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 1cij_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVNAIRTPDQ RFSNLDQYPF SPNYLDDLPG YPGLRAHYLD EGNSDAEDVF DATA SEQUENCE LCLHGEPTWS YLYRKMIPVF AESGARVIAP DFFGFGKSDK PVDEEDYTFE DATA SEQUENCE FHRNFLLALI ERLDLRNITL VVQDWGGFLG LTLPMADPSR FKRLIIMNAC DATA SEQUENCE LMTDPVTQPA FSAFVTQPAD GFTAWKYDLV TPSDLRLDQF MKRWAPTLTE DATA SEQUENCE AEASAYAAPF PDTSYQAGVR KFPKMVAQRD QACIDISTEA ISFWQNDWNG DATA SEQUENCE QTFMAIGMKD KLLGPDVMYP MKALINGCPE PLEIADAGHF VQEFGEQVAR DATA SEQUENCE EALKHFAETE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.259 176.300 -0.068 0.000 1.140 1 M CA 0.000 55.270 55.300 -0.050 0.000 0.988 1 M CB 0.000 32.573 32.600 -0.045 0.000 1.302 2 V N 3.588 123.453 119.914 -0.081 0.000 2.479 2 V HA 0.185 4.304 4.120 -0.001 0.000 0.281 2 V C -0.018 176.005 176.094 -0.118 0.000 1.031 2 V CA -0.148 62.085 62.300 -0.113 0.000 1.038 2 V CB 0.096 31.840 31.823 -0.132 0.000 0.981 2 V HN 0.558 nan 8.190 nan 0.000 0.478 3 N N 4.692 123.323 118.700 -0.115 0.000 2.434 3 N HA 0.326 5.066 4.740 -0.001 0.000 0.268 3 N C -0.274 175.162 175.510 -0.123 0.000 1.256 3 N CA 0.694 53.681 53.050 -0.106 0.000 0.914 3 N CB 0.671 39.101 38.487 -0.096 0.000 1.088 3 N HN 0.864 nan 8.380 nan 0.000 0.478 4 A N 3.486 126.239 122.820 -0.112 0.000 2.569 4 A HA 0.759 5.079 4.320 -0.001 0.000 0.290 4 A C -0.656 176.866 177.584 -0.103 0.000 1.136 4 A CA -0.804 51.167 52.037 -0.111 0.000 0.710 4 A CB 0.990 19.921 19.000 -0.115 0.000 1.303 4 A HN 0.670 nan 8.150 nan 0.000 0.413 5 I N -2.013 118.493 120.570 -0.108 0.000 3.042 5 I HA 0.862 5.031 4.170 -0.001 0.000 0.310 5 I C -0.532 175.581 176.117 -0.006 0.000 1.117 5 I CA -1.028 60.200 61.300 -0.120 0.000 1.003 5 I CB 2.189 39.999 38.000 -0.317 0.000 1.228 5 I HN 0.747 nan 8.210 nan 0.000 0.443 6 R N 1.817 122.354 120.500 0.062 0.000 2.534 6 R HA 0.481 4.821 4.340 -0.001 0.000 0.301 6 R C -1.094 175.356 176.300 0.250 0.000 0.961 6 R CA -0.394 55.789 56.100 0.138 0.000 0.871 6 R CB 2.006 32.345 30.300 0.066 0.000 1.170 6 R HN 0.844 nan 8.270 nan 0.000 0.446 7 T N 6.729 121.418 114.554 0.225 0.000 2.799 7 T HA 0.154 4.504 4.350 -0.001 0.000 0.296 7 T C -2.269 172.450 174.700 0.032 0.000 0.947 7 T CA -0.828 61.307 62.100 0.059 0.000 1.141 7 T CB 0.770 69.575 68.868 -0.105 0.000 0.891 7 T HN 0.460 nan 8.240 nan 0.000 0.533 8 P HA 0.019 nan 4.420 nan 0.000 0.263 8 P C 0.473 177.762 177.300 -0.018 0.000 1.175 8 P CA 0.174 63.254 63.100 -0.033 0.000 0.761 8 P CB 0.495 32.143 31.700 -0.087 0.000 0.794 9 D N 1.510 121.948 120.400 0.064 0.000 2.264 9 D HA -0.182 4.457 4.640 -0.001 0.000 0.208 9 D C 1.736 178.096 176.300 0.100 0.000 0.966 9 D CA 0.935 55.035 54.000 0.167 0.000 0.864 9 D CB 0.024 40.906 40.800 0.135 0.000 0.933 9 D HN 0.348 nan 8.370 nan 0.000 0.499 10 Q N 0.381 120.175 119.800 -0.009 0.000 2.234 10 Q HA -0.131 4.208 4.340 -0.001 0.000 0.206 10 Q C 1.670 177.583 176.000 -0.145 0.000 0.980 10 Q CA 1.153 56.927 55.803 -0.047 0.000 0.869 10 Q CB 0.020 28.723 28.738 -0.059 0.000 0.912 10 Q HN 0.087 nan 8.270 nan 0.000 0.436 11 R N -0.596 119.713 120.500 -0.318 0.000 2.159 11 R HA -0.123 4.216 4.340 -0.001 0.000 0.237 11 R C 1.025 176.903 176.300 -0.702 0.000 1.131 11 R CA 1.083 56.819 56.100 -0.607 0.000 0.982 11 R CB -0.309 29.416 30.300 -0.959 0.000 0.868 11 R HN 0.376 nan 8.270 nan 0.000 0.453 12 F N -0.587 119.287 119.950 -0.126 0.000 2.695 12 F HA 0.169 4.695 4.527 -0.002 0.000 0.303 12 F C 2.190 177.990 175.800 0.001 0.000 1.091 12 F CA -0.109 57.846 58.000 -0.074 0.000 1.300 12 F CB -0.162 38.798 39.000 -0.067 0.000 1.071 12 F HN -0.100 nan 8.300 nan 0.000 0.578 13 S N 0.722 116.475 115.700 0.089 0.000 2.383 13 S HA -0.263 4.206 4.470 -0.001 0.000 0.229 13 S C 1.597 176.239 174.600 0.069 0.000 1.030 13 S CA 1.863 60.108 58.200 0.075 0.000 1.002 13 S CB -0.441 62.773 63.200 0.024 0.000 0.829 13 S HN 0.570 nan 8.310 nan 0.000 0.467 14 N N 0.167 118.894 118.700 0.045 0.000 2.328 14 N HA 0.222 4.961 4.740 -0.001 0.000 0.247 14 N C -0.641 174.909 175.510 0.067 0.000 1.165 14 N CA -0.271 52.805 53.050 0.043 0.000 0.873 14 N CB 0.091 38.584 38.487 0.009 0.000 1.125 14 N HN 0.365 nan 8.380 nan 0.000 0.513 15 L N 1.018 122.317 121.223 0.125 0.000 2.529 15 L HA -0.050 4.289 4.340 -0.001 0.000 0.287 15 L C 0.350 177.335 176.870 0.191 0.000 1.241 15 L CA 0.549 55.494 54.840 0.175 0.000 0.857 15 L CB 0.178 42.428 42.059 0.319 0.000 1.113 15 L HN 0.213 nan 8.230 nan 0.000 0.504 16 D N 2.351 122.889 120.400 0.231 0.000 2.274 16 D HA 0.097 4.737 4.640 -0.001 0.000 0.239 16 D C -0.240 176.188 176.300 0.213 0.000 1.104 16 D CA -0.214 53.900 54.000 0.190 0.000 0.840 16 D CB 0.595 41.491 40.800 0.161 0.000 1.100 16 D HN 0.395 nan 8.370 nan 0.000 0.477 17 Q N 2.122 121.970 119.800 0.080 0.000 2.468 17 Q HA -0.282 4.058 4.340 -0.001 0.000 0.289 17 Q C -1.232 174.742 176.000 -0.042 0.000 1.299 17 Q CA 0.737 56.526 55.803 -0.022 0.000 0.838 17 Q CB -1.984 26.724 28.738 -0.049 0.000 1.195 17 Q HN 0.681 nan 8.270 nan 0.000 0.456 18 Y N 0.737 120.948 120.300 -0.148 0.000 2.658 18 Y HA 0.302 4.851 4.550 -0.002 0.000 0.362 18 Y C -1.709 173.978 175.900 -0.356 0.000 1.017 18 Y CA -1.920 56.060 58.100 -0.201 0.000 1.134 18 Y CB 1.107 39.661 38.460 0.156 0.000 1.144 18 Y HN -0.057 nan 8.280 nan 0.000 0.655 19 P HA 0.069 nan 4.420 nan 0.000 0.257 19 P C -0.643 176.228 177.300 -0.714 0.000 1.281 19 P CA 0.160 62.864 63.100 -0.660 0.000 0.826 19 P CB -0.215 31.150 31.700 -0.560 0.000 1.237 20 F N 0.789 120.460 119.950 -0.465 0.000 2.472 20 F HA 0.192 4.719 4.527 0.001 0.000 0.364 20 F C 1.253 176.884 175.800 -0.282 0.000 1.090 20 F CA -0.538 57.210 58.000 -0.420 0.000 1.188 20 F CB -0.081 38.573 39.000 -0.577 0.000 1.105 20 F HN -0.245 nan 8.300 nan 0.000 0.536 21 S N 5.211 120.892 115.700 -0.031 0.000 2.562 21 S HA 0.183 4.653 4.470 -0.001 0.000 0.281 21 S C -2.165 172.410 174.600 -0.042 0.000 1.333 21 S CA -0.901 57.283 58.200 -0.026 0.000 1.052 21 S CB 0.172 63.349 63.200 -0.040 0.000 0.884 21 S HN 0.369 nan 8.310 nan 0.000 0.506 22 P HA 0.281 nan 4.420 nan 0.000 0.280 22 P C -1.053 175.991 177.300 -0.427 0.000 1.244 22 P CA -0.540 62.487 63.100 -0.122 0.000 0.784 22 P CB 0.613 32.300 31.700 -0.021 0.000 0.913 23 N N 2.125 120.318 118.700 -0.845 0.000 2.240 23 N HA 0.418 5.158 4.740 -0.001 0.000 0.302 23 N C -1.010 173.920 175.510 -0.966 0.000 1.106 23 N CA -0.233 52.291 53.050 -0.876 0.000 0.778 23 N CB 1.807 39.506 38.487 -1.313 0.000 1.431 23 N HN 0.382 nan 8.380 nan 0.000 0.479 24 Y N 0.036 120.297 120.300 -0.065 0.000 2.553 24 Y HA 0.531 5.080 4.550 -0.002 0.000 0.347 24 Y C -0.433 175.653 175.900 0.309 0.000 1.019 24 Y CA -0.784 57.425 58.100 0.182 0.000 1.032 24 Y CB 2.106 40.663 38.460 0.161 0.000 1.284 24 Y HN 0.201 nan 8.280 nan 0.000 0.466 25 L N 3.319 124.842 121.223 0.500 0.000 2.377 25 L HA 0.455 4.794 4.340 -0.001 0.000 0.270 25 L C -1.490 175.571 176.870 0.318 0.000 0.991 25 L CA -0.636 54.410 54.840 0.343 0.000 0.851 25 L CB 1.364 43.565 42.059 0.236 0.000 1.218 25 L HN 0.623 nan 8.230 nan 0.000 0.420 26 D N 1.890 122.437 120.400 0.246 0.000 2.193 26 D HA 0.283 4.922 4.640 -0.001 0.000 0.249 26 D C -0.611 175.800 176.300 0.185 0.000 1.034 26 D CA -0.167 53.956 54.000 0.205 0.000 0.902 26 D CB 0.942 41.827 40.800 0.142 0.000 1.182 26 D HN 0.329 nan 8.370 nan 0.000 0.436 27 D N 0.724 121.232 120.400 0.180 0.000 3.091 27 D HA -0.170 4.469 4.640 -0.001 0.000 0.215 27 D C -0.715 175.695 176.300 0.184 0.000 1.214 27 D CA 0.334 54.432 54.000 0.164 0.000 0.870 27 D CB -0.506 40.355 40.800 0.103 0.000 0.874 27 D HN 0.108 nan 8.370 nan 0.000 0.393 28 L N 2.145 123.533 121.223 0.275 0.000 2.418 28 L HA 0.402 4.742 4.340 -0.001 0.000 0.265 28 L C -1.693 175.345 176.870 0.280 0.000 1.143 28 L CA -2.065 52.952 54.840 0.295 0.000 0.809 28 L CB 0.179 42.492 42.059 0.423 0.000 1.124 28 L HN 0.050 nan 8.230 nan 0.000 0.456 29 P HA 0.182 nan 4.420 nan 0.000 0.260 29 P C 0.649 177.996 177.300 0.077 0.000 1.207 29 P CA 0.724 63.897 63.100 0.122 0.000 0.780 29 P CB 0.342 32.096 31.700 0.091 0.000 0.789 30 G N 2.720 111.483 108.800 -0.062 0.000 2.213 30 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.236 30 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.236 30 G C -0.178 174.339 174.900 -0.639 0.000 0.991 30 G CA -0.418 44.483 45.100 -0.332 0.000 0.629 30 G HN 0.475 nan 8.290 nan 0.000 0.517 31 Y N 1.208 121.552 120.300 0.072 0.000 2.553 31 Y HA 0.458 5.008 4.550 -0.001 0.000 0.369 31 Y C -2.412 173.496 175.900 0.013 0.000 0.964 31 Y CA -2.360 55.762 58.100 0.037 0.000 1.156 31 Y CB 1.117 39.665 38.460 0.146 0.000 1.218 31 Y HN 0.055 nan 8.280 nan 0.000 0.630 32 P HA 0.203 nan 4.420 nan 0.000 0.271 32 P C 1.038 178.345 177.300 0.012 0.000 1.216 32 P CA 0.939 64.061 63.100 0.036 0.000 0.771 32 P CB 1.195 32.898 31.700 0.004 0.000 0.864 33 G N 1.595 110.409 108.800 0.023 0.000 2.205 33 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.261 33 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.261 33 G C -0.247 174.645 174.900 -0.014 0.000 0.980 33 G CA -0.326 44.774 45.100 0.000 0.000 0.632 33 G HN 0.445 nan 8.290 nan 0.000 0.533 34 L N 0.675 121.886 121.223 -0.020 0.000 2.275 34 L HA 0.620 4.959 4.340 -0.001 0.000 0.288 34 L C 0.763 177.713 176.870 0.134 0.000 1.046 34 L CA -0.758 54.022 54.840 -0.100 0.000 0.805 34 L CB 1.544 43.294 42.059 -0.516 0.000 1.193 34 L HN 0.299 nan 8.230 nan 0.000 0.426 35 R N 2.875 123.497 120.500 0.203 0.000 2.265 35 R HA 0.740 5.080 4.340 -0.001 0.000 0.328 35 R C -0.879 175.748 176.300 0.545 0.000 0.969 35 R CA -0.482 55.813 56.100 0.325 0.000 0.832 35 R CB 1.026 31.420 30.300 0.156 0.000 1.139 35 R HN 0.756 nan 8.270 nan 0.000 0.457 36 A N 4.559 127.731 122.820 0.586 0.000 2.290 36 A HA 0.241 4.560 4.320 -0.001 0.000 0.310 36 A C -0.940 176.966 177.584 0.536 0.000 1.202 36 A CA -0.609 51.701 52.037 0.455 0.000 0.837 36 A CB 0.616 19.774 19.000 0.264 0.000 1.139 36 A HN 0.862 nan 8.150 nan 0.000 0.509 37 H N 2.104 121.401 119.070 0.378 0.000 2.472 37 H HA 0.617 5.173 4.556 -0.001 0.000 0.335 37 H C -1.497 173.981 175.328 0.249 0.000 1.136 37 H CA -0.040 56.132 56.048 0.207 0.000 1.264 37 H CB 1.238 31.076 29.762 0.127 0.000 1.486 37 H HN 0.744 nan 8.280 nan 0.000 0.517 38 Y N 2.094 121.888 120.300 -0.844 0.000 2.624 38 Y HA 0.446 4.996 4.550 0.000 0.000 0.334 38 Y C -2.105 173.420 175.900 -0.625 0.000 1.155 38 Y CA -1.333 56.442 58.100 -0.542 0.000 1.046 38 Y CB 0.856 39.167 38.460 -0.248 0.000 1.316 38 Y HN 0.415 nan 8.280 nan 0.000 0.457 39 L N 2.359 123.429 121.223 -0.256 0.000 2.344 39 L HA 0.528 4.868 4.340 -0.001 0.000 0.272 39 L C -0.930 175.876 176.870 -0.106 0.000 1.035 39 L CA -0.682 54.007 54.840 -0.251 0.000 0.807 39 L CB 1.591 43.541 42.059 -0.182 0.000 1.237 39 L HN 0.764 nan 8.230 nan 0.000 0.442 40 D N 1.859 122.177 120.400 -0.137 0.000 2.328 40 D HA 0.220 4.860 4.640 -0.001 0.000 0.243 40 D C -0.861 175.408 176.300 -0.052 0.000 1.324 40 D CA -0.232 53.748 54.000 -0.034 0.000 0.966 40 D CB 1.027 41.831 40.800 0.006 0.000 1.324 40 D HN 0.385 nan 8.370 nan 0.000 0.549 41 E N 0.465 120.634 120.200 -0.052 0.000 2.249 41 E HA 0.683 5.033 4.350 -0.001 0.000 0.263 41 E C 0.759 177.352 176.600 -0.011 0.000 0.950 41 E CA -0.678 55.703 56.400 -0.032 0.000 0.827 41 E CB 1.671 31.336 29.700 -0.059 0.000 1.220 41 E HN 0.612 nan 8.360 nan 0.000 0.411 42 G N 1.877 110.678 108.800 0.002 0.000 2.782 42 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.228 42 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.228 42 G C -0.074 174.832 174.900 0.009 0.000 1.372 42 G CA -0.265 44.840 45.100 0.008 0.000 0.862 42 G HN 0.552 nan 8.290 nan 0.000 0.547 43 N N 0.284 118.991 118.700 0.013 0.000 2.414 43 N HA 0.220 4.959 4.740 -0.001 0.000 0.268 43 N C 1.685 177.200 175.510 0.008 0.000 1.286 43 N CA 0.990 54.045 53.050 0.010 0.000 0.896 43 N CB 0.550 39.044 38.487 0.011 0.000 1.093 43 N HN 0.617 nan 8.380 nan 0.000 0.480 44 S N 2.204 117.907 115.700 0.004 0.000 2.474 44 S HA -0.068 4.402 4.470 -0.001 0.000 0.235 44 S C 0.293 174.891 174.600 -0.003 0.000 0.997 44 S CA 0.730 58.932 58.200 0.003 0.000 0.949 44 S CB 0.145 63.347 63.200 0.003 0.000 0.766 44 S HN 0.649 nan 8.310 nan 0.000 0.517 45 D N 1.131 121.530 120.400 -0.003 0.000 2.402 45 D HA 0.347 4.987 4.640 -0.001 0.000 0.216 45 D C 0.475 176.770 176.300 -0.008 0.000 1.128 45 D CA -0.011 53.984 54.000 -0.008 0.000 0.833 45 D CB 0.221 41.017 40.800 -0.007 0.000 0.971 45 D HN 0.307 nan 8.370 nan 0.000 0.503 46 A N 1.058 123.877 122.820 -0.001 0.000 2.483 46 A HA -0.019 4.301 4.320 -0.001 0.000 0.238 46 A C 1.265 178.843 177.584 -0.011 0.000 1.070 46 A CA -0.006 52.033 52.037 0.004 0.000 0.770 46 A CB 0.406 19.421 19.000 0.025 0.000 1.008 46 A HN 0.127 nan 8.150 nan 0.000 0.497 47 E N 0.260 120.452 120.200 -0.013 0.000 2.502 47 E HA -0.046 4.304 4.350 -0.001 0.000 0.194 47 E C -0.714 175.853 176.600 -0.054 0.000 1.062 47 E CA 0.328 56.707 56.400 -0.035 0.000 0.867 47 E CB 0.176 29.856 29.700 -0.033 0.000 0.888 47 E HN 0.668 nan 8.360 nan 0.000 0.510 48 D N 0.321 120.703 120.400 -0.031 0.000 2.649 48 D HA 0.232 4.872 4.640 -0.001 0.000 0.249 48 D C -1.162 175.122 176.300 -0.028 0.000 1.112 48 D CA -0.485 53.476 54.000 -0.065 0.000 0.850 48 D CB 2.362 43.150 40.800 -0.020 0.000 1.399 48 D HN -0.151 nan 8.370 nan 0.000 0.503 49 V N 2.332 122.171 119.914 -0.126 0.000 2.407 49 V HA 0.375 4.495 4.120 -0.001 0.000 0.291 49 V C -0.427 175.568 176.094 -0.164 0.000 1.018 49 V CA -0.845 61.411 62.300 -0.073 0.000 0.842 49 V CB 0.947 32.704 31.823 -0.110 0.000 0.996 49 V HN 0.329 nan 8.190 nan 0.000 0.426 50 F N 5.057 124.900 119.950 -0.180 0.000 2.368 50 F HA 0.428 4.954 4.527 -0.000 0.000 0.362 50 F C 0.098 175.794 175.800 -0.173 0.000 1.137 50 F CA -0.582 57.269 58.000 -0.249 0.000 1.161 50 F CB 1.230 39.946 39.000 -0.474 0.000 1.265 50 F HN 0.344 nan 8.300 nan 0.000 0.530 51 L N 5.543 126.736 121.223 -0.050 0.000 2.334 51 L HA 0.321 4.661 4.340 -0.001 0.000 0.286 51 L C -0.662 176.156 176.870 -0.086 0.000 1.108 51 L CA -0.280 54.523 54.840 -0.062 0.000 0.875 51 L CB -0.428 41.605 42.059 -0.043 0.000 1.246 51 L HN 0.573 nan 8.230 nan 0.000 0.439 52 C N 6.371 125.553 119.300 -0.195 0.000 2.256 52 C HA 0.396 4.856 4.460 -0.001 0.000 0.333 52 C C 0.374 175.174 174.990 -0.316 0.000 1.183 52 C CA -1.002 57.716 59.018 -0.500 0.000 1.692 52 C CB -1.059 26.063 27.740 -1.030 0.000 2.274 52 C HN 0.598 nan 8.230 nan 0.000 0.509 53 L N 4.793 125.990 121.223 -0.043 0.000 2.272 53 L HA 0.422 4.761 4.340 -0.001 0.000 0.289 53 L C 0.653 177.816 176.870 0.489 0.000 1.032 53 L CA -0.308 54.634 54.840 0.169 0.000 0.810 53 L CB 0.579 42.716 42.059 0.130 0.000 1.205 53 L HN 0.810 nan 8.230 nan 0.000 0.422 54 H N 1.444 120.805 119.070 0.485 0.000 2.490 54 H HA 0.814 5.370 4.556 -0.000 0.000 0.354 54 H C 0.156 175.720 175.328 0.394 0.000 1.365 54 H CA -0.197 56.135 56.048 0.474 0.000 1.413 54 H CB 1.275 31.307 29.762 0.451 0.000 1.631 54 H HN 0.551 nan 8.280 nan 0.000 0.607 55 G N -0.835 108.065 108.800 0.166 0.000 3.247 55 G HA2 0.312 4.272 3.960 -0.001 0.000 0.226 55 G HA3 0.312 4.272 3.960 -0.001 0.000 0.226 55 G C -1.068 173.935 174.900 0.172 0.000 1.220 55 G CA -0.848 44.258 45.100 0.011 0.000 0.875 55 G HN 0.775 nan 8.290 nan 0.000 0.606 56 E N 1.019 121.398 120.200 0.298 0.000 2.227 56 E HA 0.532 4.882 4.350 -0.001 0.000 0.282 56 E C -2.276 174.691 176.600 0.613 0.000 1.015 56 E CA -1.992 54.692 56.400 0.474 0.000 0.823 56 E CB 1.885 31.917 29.700 0.554 0.000 1.081 56 E HN 0.147 nan 8.360 nan 0.000 0.396 57 P HA 0.185 nan 4.420 nan 0.000 0.249 57 P C -0.911 176.760 177.300 0.618 0.000 1.846 57 P CA -0.356 63.002 63.100 0.429 0.000 1.138 57 P CB 0.561 32.241 31.700 -0.034 0.000 1.840 58 T N -2.937 112.034 114.554 0.695 0.000 2.898 58 T HA 0.774 5.123 4.350 -0.001 0.000 0.283 58 T C -0.273 174.929 174.700 0.836 0.000 1.059 58 T CA -0.444 62.149 62.100 0.822 0.000 0.958 58 T CB 1.080 70.310 68.868 0.604 0.000 1.594 58 T HN 0.279 nan 8.240 nan 0.000 0.598 59 W N -1.628 119.787 121.300 0.193 0.000 2.874 59 W HA 0.454 5.113 4.660 -0.002 0.000 0.403 59 W C 1.132 177.643 176.519 -0.013 0.000 1.144 59 W CA -0.222 56.906 57.345 -0.363 0.000 1.175 59 W CB 0.255 29.668 29.460 -0.078 0.000 1.483 59 W HN 0.801 nan 8.180 nan 0.000 0.591 60 S N -0.122 115.620 115.700 0.070 0.000 2.440 60 S HA -0.357 4.112 4.470 -0.001 0.000 0.240 60 S C 1.496 176.036 174.600 -0.100 0.000 1.014 60 S CA 1.786 60.068 58.200 0.136 0.000 0.980 60 S CB -1.074 62.287 63.200 0.269 0.000 0.775 60 S HN 0.473 nan 8.310 nan 0.000 0.499 61 Y N 1.872 121.549 120.300 -1.038 0.000 2.365 61 Y HA -0.095 4.454 4.550 -0.001 0.000 0.287 61 Y C 2.021 177.638 175.900 -0.472 0.000 1.162 61 Y CA 1.166 58.595 58.100 -1.118 0.000 1.260 61 Y CB -0.384 36.727 38.460 -2.248 0.000 0.976 61 Y HN 0.332 nan 8.280 nan 0.000 0.548 62 L N -0.599 120.511 121.223 -0.189 0.000 2.131 62 L HA -0.206 4.134 4.340 -0.001 0.000 0.210 62 L C 1.229 177.976 176.870 -0.205 0.000 1.092 62 L CA 1.835 56.644 54.840 -0.052 0.000 0.759 62 L CB -1.000 41.072 42.059 0.021 0.000 0.903 62 L HN 0.269 nan 8.230 nan 0.000 0.435 63 Y N 0.081 120.349 120.300 -0.054 0.000 2.471 63 Y HA 0.089 4.638 4.550 -0.001 0.000 0.286 63 Y C 2.176 177.967 175.900 -0.182 0.000 1.188 63 Y CA 0.312 58.364 58.100 -0.080 0.000 1.286 63 Y CB -0.519 37.915 38.460 -0.043 0.000 1.072 63 Y HN 0.290 nan 8.280 nan 0.000 0.517 64 R N 0.494 120.939 120.500 -0.091 0.000 2.249 64 R HA -0.170 4.170 4.340 -0.001 0.000 0.230 64 R C 1.042 177.333 176.300 -0.015 0.000 1.121 64 R CA 1.641 57.724 56.100 -0.028 0.000 0.997 64 R CB -0.286 29.940 30.300 -0.123 0.000 0.867 64 R HN 0.238 nan 8.270 nan 0.000 0.465 65 K N -0.317 120.032 120.400 -0.085 0.000 2.361 65 K HA 0.212 4.532 4.320 -0.001 0.000 0.194 65 K C 1.744 178.251 176.600 -0.155 0.000 1.032 65 K CA 0.348 56.578 56.287 -0.095 0.000 1.048 65 K CB 0.340 32.780 32.500 -0.100 0.000 0.842 65 K HN 0.190 nan 8.250 nan 0.000 0.526 66 M N 0.028 119.517 119.600 -0.186 0.000 2.552 66 M HA 0.091 4.571 4.480 -0.001 0.000 0.264 66 M C 1.842 177.783 176.300 -0.599 0.000 1.159 66 M CA 0.802 55.853 55.300 -0.414 0.000 1.176 66 M CB 0.032 32.477 32.600 -0.258 0.000 1.327 66 M HN 0.024 nan 8.290 nan 0.000 0.481 67 I N 0.965 121.327 120.570 -0.346 0.000 2.118 67 I HA -0.253 3.916 4.170 -0.001 0.000 0.241 67 I C -0.646 175.326 176.117 -0.242 0.000 1.070 67 I CA 1.835 62.941 61.300 -0.324 0.000 1.327 67 I CB -1.698 35.950 38.000 -0.586 0.000 1.034 67 I HN 0.137 nan 8.210 nan 0.000 0.405 68 P HA -0.133 nan 4.420 nan 0.000 0.216 68 P C 1.913 179.132 177.300 -0.134 0.000 1.150 68 P CA 1.231 64.291 63.100 -0.068 0.000 0.837 68 P CB 0.022 31.712 31.700 -0.017 0.000 0.786 69 V N -1.505 118.258 119.914 -0.253 0.000 2.358 69 V HA -0.214 3.906 4.120 -0.001 0.000 0.246 69 V C 2.091 178.061 176.094 -0.207 0.000 1.047 69 V CA 1.705 63.846 62.300 -0.264 0.000 1.035 69 V CB -1.315 30.286 31.823 -0.369 0.000 0.658 69 V HN -0.021 nan 8.190 nan 0.000 0.452 70 F N 0.883 120.641 119.950 -0.320 0.000 2.206 70 F HA 0.045 4.571 4.527 -0.001 0.000 0.298 70 F C 2.417 178.022 175.800 -0.325 0.000 1.090 70 F CA 0.661 58.332 58.000 -0.549 0.000 1.323 70 F CB -1.403 37.046 39.000 -0.919 0.000 1.028 70 F HN 0.108 nan 8.300 nan 0.000 0.492 71 A N -0.224 122.580 122.820 -0.027 0.000 1.898 71 A HA -0.202 4.118 4.320 -0.001 0.000 0.216 71 A C 2.202 179.781 177.584 -0.008 0.000 1.181 71 A CA 1.554 53.583 52.037 -0.013 0.000 0.620 71 A CB -0.877 18.115 19.000 -0.015 0.000 0.819 71 A HN 0.407 nan 8.150 nan 0.000 0.442 72 E N 0.533 120.720 120.200 -0.022 0.000 2.265 72 E HA -0.156 4.193 4.350 -0.001 0.000 0.196 72 E C 1.746 178.346 176.600 -0.001 0.000 0.996 72 E CA 1.285 57.676 56.400 -0.015 0.000 0.832 72 E CB -0.098 29.584 29.700 -0.029 0.000 0.756 72 E HN 0.687 nan 8.360 nan 0.000 0.491 73 S N -1.193 114.510 115.700 0.006 0.000 2.603 73 S HA 0.165 4.635 4.470 -0.001 0.000 0.220 73 S C 1.397 176.024 174.600 0.045 0.000 0.967 73 S CA 0.573 58.792 58.200 0.032 0.000 0.920 73 S CB 0.355 63.588 63.200 0.055 0.000 0.773 73 S HN 0.467 nan 8.310 nan 0.000 0.529 74 G N 0.120 108.940 108.800 0.034 0.000 2.157 74 G HA2 -0.054 3.905 3.960 -0.001 0.000 0.239 74 G HA3 -0.054 3.905 3.960 -0.001 0.000 0.239 74 G C 0.196 175.131 174.900 0.058 0.000 0.982 74 G CA -0.068 45.055 45.100 0.039 0.000 0.650 74 G HN 1.262 nan 8.290 nan 0.000 0.527 75 A N -0.277 122.591 122.820 0.080 0.000 2.282 75 A HA 0.849 5.168 4.320 -0.001 0.000 0.319 75 A C 0.568 178.213 177.584 0.103 0.000 1.121 75 A CA 0.018 52.138 52.037 0.138 0.000 0.836 75 A CB 0.724 19.921 19.000 0.327 0.000 1.146 75 A HN 0.648 nan 8.150 nan 0.000 0.494 76 R N 0.492 121.058 120.500 0.111 0.000 2.459 76 R HA 0.545 4.885 4.340 -0.001 0.000 0.281 76 R C -1.512 174.850 176.300 0.103 0.000 1.050 76 R CA -0.202 55.939 56.100 0.068 0.000 1.055 76 R CB 0.773 31.093 30.300 0.032 0.000 1.045 76 R HN 0.450 nan 8.270 nan 0.000 0.495 77 V N 6.092 126.036 119.914 0.051 0.000 2.483 77 V HA 0.377 4.497 4.120 -0.001 0.000 0.297 77 V C -0.339 175.751 176.094 -0.007 0.000 1.027 77 V CA -0.786 61.541 62.300 0.045 0.000 0.855 77 V CB 1.694 33.521 31.823 0.007 0.000 0.995 77 V HN 0.629 nan 8.190 nan 0.000 0.424 78 I N 4.238 124.801 120.570 -0.011 0.000 2.355 78 I HA 0.672 4.841 4.170 -0.001 0.000 0.288 78 I C 0.281 176.359 176.117 -0.065 0.000 0.999 78 I CA -0.325 60.962 61.300 -0.022 0.000 1.163 78 I CB 1.656 39.622 38.000 -0.057 0.000 1.316 78 I HN 0.720 nan 8.210 nan 0.000 0.454 79 A N 9.779 132.572 122.820 -0.046 0.000 2.483 79 A HA 0.727 5.046 4.320 -0.001 0.000 0.308 79 A C -2.659 174.955 177.584 0.050 0.000 1.291 79 A CA -1.225 50.782 52.037 -0.050 0.000 0.774 79 A CB 0.821 19.773 19.000 -0.080 0.000 1.134 79 A HN 0.375 nan 8.150 nan 0.000 0.471 80 P HA 0.474 nan 4.420 nan 0.000 0.281 80 P C -1.204 176.219 177.300 0.206 0.000 1.264 80 P CA -0.238 62.925 63.100 0.105 0.000 0.824 80 P CB 1.387 33.059 31.700 -0.047 0.000 1.092 81 D N 0.577 121.153 120.400 0.293 0.000 2.344 81 D HA 0.362 5.002 4.640 -0.001 0.000 0.239 81 D C -0.058 176.455 176.300 0.355 0.000 1.064 81 D CA -0.208 54.018 54.000 0.377 0.000 0.829 81 D CB 0.276 41.339 40.800 0.440 0.000 1.129 81 D HN 0.128 nan 8.370 nan 0.000 0.506 82 F N 1.219 121.547 119.950 0.629 0.000 2.496 82 F HA 0.131 4.657 4.527 -0.001 0.000 0.344 82 F C 1.044 177.073 175.800 0.382 0.000 1.155 82 F CA -0.131 58.073 58.000 0.340 0.000 1.302 82 F CB 0.272 39.475 39.000 0.339 0.000 1.159 82 F HN 0.216 nan 8.300 nan 0.000 0.595 83 F N 1.800 121.971 119.950 0.367 0.000 2.571 83 F HA 0.344 4.870 4.527 -0.001 0.000 0.384 83 F C 1.195 177.415 175.800 0.700 0.000 1.058 83 F CA 0.497 58.705 58.000 0.347 0.000 1.200 83 F CB -0.267 38.832 39.000 0.165 0.000 1.077 83 F HN 0.623 nan 8.300 nan 0.000 0.558 84 G N 1.946 111.126 108.800 0.633 0.000 2.211 84 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.201 84 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.201 84 G C -0.332 174.428 174.900 -0.233 0.000 0.997 84 G CA -0.605 44.617 45.100 0.204 0.000 0.652 84 G HN 0.433 nan 8.290 nan 0.000 0.500 85 F N -0.407 119.800 119.950 0.429 0.000 2.640 85 F HA 0.696 5.223 4.527 -0.001 0.000 0.324 85 F C 1.425 177.274 175.800 0.081 0.000 1.077 85 F CA 0.145 58.351 58.000 0.343 0.000 0.965 85 F CB 0.896 40.254 39.000 0.597 0.000 1.351 85 F HN 0.851 nan 8.300 nan 0.000 0.487 86 G N 1.440 110.226 108.800 -0.022 0.000 2.672 86 G HA2 -0.360 3.599 3.960 -0.001 0.000 0.324 86 G HA3 -0.360 3.599 3.960 -0.001 0.000 0.324 86 G C 0.672 175.274 174.900 -0.497 0.000 1.286 86 G CA 0.865 45.670 45.100 -0.491 0.000 1.004 86 G HN 0.699 nan 8.290 nan 0.000 0.548 87 K N 0.832 120.993 120.400 -0.398 0.000 2.374 87 K HA 0.351 4.670 4.320 -0.001 0.000 0.196 87 K C 0.954 177.614 176.600 0.100 0.000 1.023 87 K CA 0.320 56.379 56.287 -0.381 0.000 1.103 87 K CB 0.462 32.459 32.500 -0.839 0.000 0.848 87 K HN 0.303 nan 8.250 nan 0.000 0.528 88 S N 1.282 117.118 115.700 0.226 0.000 2.624 88 S HA 0.096 4.566 4.470 -0.001 0.000 0.263 88 S C -0.034 174.761 174.600 0.325 0.000 1.287 88 S CA -0.620 57.799 58.200 0.364 0.000 0.990 88 S CB 0.691 64.117 63.200 0.376 0.000 0.950 88 S HN 0.093 nan 8.310 nan 0.000 0.561 89 D N 1.506 122.131 120.400 0.375 0.000 2.372 89 D HA 0.243 4.883 4.640 -0.001 0.000 0.243 89 D C -0.315 176.126 176.300 0.235 0.000 1.121 89 D CA 0.235 54.366 54.000 0.218 0.000 0.898 89 D CB 0.455 41.310 40.800 0.091 0.000 1.202 89 D HN 0.308 nan 8.370 nan 0.000 0.428 90 K N 2.418 122.907 120.400 0.147 0.000 2.521 90 K HA 0.354 4.674 4.320 -0.001 0.000 0.248 90 K C -2.554 174.084 176.600 0.064 0.000 0.978 90 K CA -1.678 54.712 56.287 0.172 0.000 0.947 90 K CB 1.835 34.449 32.500 0.190 0.000 1.165 90 K HN 0.082 nan 8.250 nan 0.000 0.445 91 P HA -0.130 nan 4.420 nan 0.000 0.265 91 P C 1.042 178.328 177.300 -0.024 0.000 1.187 91 P CA -0.126 62.876 63.100 -0.163 0.000 0.766 91 P CB 0.671 32.042 31.700 -0.549 0.000 0.820 92 V N -0.484 119.384 119.914 -0.078 0.000 2.788 92 V HA 0.042 4.161 4.120 -0.001 0.000 0.251 92 V C 0.364 176.442 176.094 -0.027 0.000 1.068 92 V CA 1.248 63.513 62.300 -0.059 0.000 1.090 92 V CB -0.737 31.024 31.823 -0.104 0.000 0.710 92 V HN 0.270 nan 8.190 nan 0.000 0.467 93 D N 1.244 121.614 120.400 -0.049 0.000 2.280 93 D HA 0.257 4.897 4.640 -0.001 0.000 0.243 93 D C 0.992 177.310 176.300 0.030 0.000 1.129 93 D CA -0.085 53.891 54.000 -0.039 0.000 0.848 93 D CB 1.701 42.451 40.800 -0.084 0.000 1.107 93 D HN 0.395 nan 8.370 nan 0.000 0.471 94 E N 1.311 121.546 120.200 0.058 0.000 2.171 94 E HA -0.223 4.126 4.350 -0.001 0.000 0.197 94 E C 0.801 177.453 176.600 0.086 0.000 0.997 94 E CA 1.139 57.603 56.400 0.106 0.000 0.810 94 E CB 0.198 29.900 29.700 0.004 0.000 0.738 94 E HN 0.437 nan 8.360 nan 0.000 0.467 95 E N 0.818 121.018 120.200 -0.000 0.000 2.401 95 E HA -0.151 4.198 4.350 -0.001 0.000 0.199 95 E C 1.233 177.765 176.600 -0.114 0.000 1.023 95 E CA 0.829 57.208 56.400 -0.034 0.000 0.859 95 E CB 0.008 29.685 29.700 -0.038 0.000 0.780 95 E HN 0.240 nan 8.360 nan 0.000 0.523 96 D N -0.339 119.921 120.400 -0.232 0.000 2.194 96 D HA -0.077 4.563 4.640 -0.001 0.000 0.204 96 D C -0.101 175.692 176.300 -0.845 0.000 0.964 96 D CA 0.628 54.313 54.000 -0.526 0.000 0.846 96 D CB -0.038 40.344 40.800 -0.696 0.000 0.962 96 D HN 0.251 nan 8.370 nan 0.000 0.490 97 Y N 1.104 121.051 120.300 -0.588 0.000 2.402 97 Y HA 0.266 4.815 4.550 -0.001 0.000 0.333 97 Y C 1.314 177.082 175.900 -0.219 0.000 1.076 97 Y CA -0.210 57.542 58.100 -0.579 0.000 1.299 97 Y CB 0.699 38.944 38.460 -0.359 0.000 1.197 97 Y HN -0.203 nan 8.280 nan 0.000 0.517 98 T N -1.135 113.469 114.554 0.084 0.000 2.778 98 T HA 0.287 4.637 4.350 -0.001 0.000 0.293 98 T C 0.220 175.185 174.700 0.441 0.000 1.144 98 T CA -0.755 61.504 62.100 0.264 0.000 1.010 98 T CB 0.778 69.787 68.868 0.234 0.000 1.325 98 T HN 0.388 nan 8.240 nan 0.000 0.515 99 F N 1.063 121.220 119.950 0.346 0.000 2.084 99 F HA 0.094 4.620 4.527 -0.001 0.000 0.296 99 F C 2.408 178.455 175.800 0.412 0.000 1.111 99 F CA 1.689 59.945 58.000 0.427 0.000 1.224 99 F CB -0.253 38.979 39.000 0.387 0.000 0.991 99 F HN 0.754 nan 8.300 nan 0.000 0.471 100 E N -0.742 119.729 120.200 0.452 0.000 2.268 100 E HA -0.210 4.140 4.350 -0.001 0.000 0.195 100 E C 2.044 178.846 176.600 0.338 0.000 0.995 100 E CA 0.989 57.585 56.400 0.327 0.000 0.836 100 E CB -0.441 29.449 29.700 0.316 0.000 0.763 100 E HN 0.535 nan 8.360 nan 0.000 0.491 101 F N 1.188 121.267 119.950 0.215 0.000 2.146 101 F HA -0.192 4.335 4.527 -0.001 0.000 0.298 101 F C 2.197 178.192 175.800 0.325 0.000 1.096 101 F CA 1.525 59.667 58.000 0.237 0.000 1.275 101 F CB 0.032 39.060 39.000 0.046 0.000 1.008 101 F HN 0.036 nan 8.300 nan 0.000 0.480 102 H N -0.241 119.065 119.070 0.393 0.000 2.470 102 H HA 0.037 4.593 4.556 -0.001 0.000 0.289 102 H C 2.346 177.863 175.328 0.315 0.000 1.033 102 H CA 1.285 57.528 56.048 0.325 0.000 1.331 102 H CB -0.251 29.620 29.762 0.182 0.000 1.414 102 H HN 0.315 nan 8.280 nan 0.000 0.545 103 R N 0.723 121.376 120.500 0.256 0.000 2.062 103 R HA -0.072 4.267 4.340 -0.001 0.000 0.226 103 R C 1.707 178.104 176.300 0.162 0.000 1.125 103 R CA 0.949 57.125 56.100 0.126 0.000 0.966 103 R CB 0.238 30.506 30.300 -0.054 0.000 0.861 103 R HN 0.129 nan 8.270 nan 0.000 0.433 104 N N 0.391 119.225 118.700 0.223 0.000 2.223 104 N HA -0.181 4.558 4.740 -0.001 0.000 0.185 104 N C 1.381 177.049 175.510 0.264 0.000 1.016 104 N CA 1.045 54.245 53.050 0.250 0.000 0.863 104 N CB -0.375 38.292 38.487 0.300 0.000 0.983 104 N HN 0.242 nan 8.380 nan 0.000 0.429 105 F N 1.376 121.334 119.950 0.012 0.000 2.186 105 F HA 0.008 4.534 4.527 -0.001 0.000 0.299 105 F C 1.854 177.534 175.800 -0.200 0.000 1.090 105 F CA 0.953 58.715 58.000 -0.397 0.000 1.307 105 F CB -0.373 38.196 39.000 -0.719 0.000 1.019 105 F HN -0.070 nan 8.300 nan 0.000 0.489 106 L N -0.165 120.833 121.223 -0.375 0.000 2.093 106 L HA -0.181 4.158 4.340 -0.001 0.000 0.208 106 L C 2.505 179.203 176.870 -0.287 0.000 1.085 106 L CA 0.984 55.545 54.840 -0.466 0.000 0.755 106 L CB -0.638 41.352 42.059 -0.116 0.000 0.904 106 L HN 0.241 nan 8.230 nan 0.000 0.435 107 L N -0.576 120.578 121.223 -0.114 0.000 2.093 107 L HA -0.145 4.194 4.340 -0.001 0.000 0.208 107 L C 2.807 179.632 176.870 -0.075 0.000 1.085 107 L CA 1.044 55.855 54.840 -0.048 0.000 0.755 107 L CB -0.650 41.423 42.059 0.024 0.000 0.904 107 L HN 0.224 nan 8.230 nan 0.000 0.435 108 A N -0.014 122.765 122.820 -0.069 0.000 1.968 108 A HA -0.172 4.147 4.320 -0.001 0.000 0.217 108 A C 2.253 179.748 177.584 -0.148 0.000 1.169 108 A CA 1.221 53.237 52.037 -0.034 0.000 0.638 108 A CB -0.509 18.561 19.000 0.117 0.000 0.812 108 A HN 0.391 nan 8.150 nan 0.000 0.446 109 L N -0.452 120.569 121.223 -0.338 0.000 2.056 109 L HA -0.074 4.266 4.340 -0.001 0.000 0.207 109 L C 2.235 178.910 176.870 -0.324 0.000 1.078 109 L CA 1.503 56.084 54.840 -0.432 0.000 0.749 109 L CB -0.221 41.385 42.059 -0.755 0.000 0.901 109 L HN 0.399 nan 8.230 nan 0.000 0.433 110 I N -0.315 120.094 120.570 -0.267 0.000 2.252 110 I HA -0.228 3.941 4.170 -0.001 0.000 0.245 110 I C 2.487 178.506 176.117 -0.162 0.000 1.102 110 I CA 1.144 62.320 61.300 -0.207 0.000 1.385 110 I CB -0.451 37.459 38.000 -0.150 0.000 1.064 110 I HN 0.332 nan 8.210 nan 0.000 0.414 111 E N 0.681 120.808 120.200 -0.121 0.000 2.028 111 E HA -0.264 4.085 4.350 -0.001 0.000 0.191 111 E C 2.206 178.756 176.600 -0.082 0.000 0.988 111 E CA 1.132 57.482 56.400 -0.083 0.000 0.799 111 E CB -0.285 29.387 29.700 -0.046 0.000 0.755 111 E HN 0.305 nan 8.360 nan 0.000 0.447 112 R N 1.439 121.887 120.500 -0.088 0.000 2.096 112 R HA -0.121 4.218 4.340 -0.001 0.000 0.240 112 R C 2.157 178.402 176.300 -0.091 0.000 1.139 112 R CA 1.347 57.403 56.100 -0.073 0.000 0.952 112 R CB -0.536 29.718 30.300 -0.076 0.000 0.854 112 R HN 0.142 nan 8.270 nan 0.000 0.436 113 L N 0.381 121.518 121.223 -0.144 0.000 2.591 113 L HA 0.112 4.452 4.340 -0.001 0.000 0.228 113 L C 0.154 176.953 176.870 -0.119 0.000 1.133 113 L CA 0.288 55.043 54.840 -0.142 0.000 0.880 113 L CB -0.485 41.442 42.059 -0.220 0.000 1.033 113 L HN 0.328 nan 8.230 nan 0.000 0.450 114 D N 1.557 121.889 120.400 -0.113 0.000 2.740 114 D HA -0.214 4.425 4.640 -0.001 0.000 0.231 114 D C -0.100 176.122 176.300 -0.131 0.000 1.194 114 D CA 0.522 54.458 54.000 -0.107 0.000 0.673 114 D CB -0.783 39.971 40.800 -0.077 0.000 0.995 114 D HN 0.184 nan 8.370 nan 0.000 0.411 115 L N 0.969 122.090 121.223 -0.171 0.000 2.380 115 L HA 0.404 4.744 4.340 -0.001 0.000 0.273 115 L C 1.361 178.083 176.870 -0.246 0.000 1.138 115 L CA 0.069 54.788 54.840 -0.201 0.000 0.832 115 L CB 0.798 42.717 42.059 -0.233 0.000 1.124 115 L HN 0.093 nan 8.230 nan 0.000 0.454 116 R N 2.130 122.496 120.500 -0.223 0.000 2.817 116 R HA 0.338 4.677 4.340 -0.001 0.000 0.268 116 R C -0.427 175.741 176.300 -0.219 0.000 1.027 116 R CA -1.112 54.849 56.100 -0.232 0.000 0.928 116 R CB 1.378 31.582 30.300 -0.159 0.000 1.228 116 R HN 0.619 nan 8.270 nan 0.000 0.469 117 N N 0.596 119.171 118.700 -0.209 0.000 2.740 117 N HA -0.182 4.558 4.740 -0.001 0.000 0.248 117 N C -0.674 174.697 175.510 -0.233 0.000 1.062 117 N CA 0.825 53.763 53.050 -0.187 0.000 0.704 117 N CB -1.174 37.223 38.487 -0.151 0.000 0.968 117 N HN 0.448 nan 8.380 nan 0.000 0.547 118 I N 0.604 121.011 120.570 -0.272 0.000 2.496 118 I HA 0.041 4.211 4.170 -0.001 0.000 0.285 118 I C 0.953 176.972 176.117 -0.164 0.000 1.080 118 I CA 0.382 61.524 61.300 -0.262 0.000 1.404 118 I CB 0.922 38.696 38.000 -0.377 0.000 1.403 118 I HN -0.100 nan 8.210 nan 0.000 0.539 119 T N 7.683 122.037 114.554 -0.334 0.000 3.029 119 T HA 0.259 4.608 4.350 -0.001 0.000 0.346 119 T C -0.208 174.383 174.700 -0.181 0.000 1.211 119 T CA -0.442 61.417 62.100 -0.403 0.000 1.009 119 T CB 0.014 68.209 68.868 -1.122 0.000 1.084 119 T HN 0.202 nan 8.240 nan 0.000 0.536 120 L N 6.025 127.287 121.223 0.065 0.000 2.562 120 L HA 0.235 4.574 4.340 -0.001 0.000 0.271 120 L C -0.445 176.470 176.870 0.075 0.000 1.167 120 L CA 0.475 55.379 54.840 0.106 0.000 0.917 120 L CB 0.021 42.171 42.059 0.152 0.000 1.187 120 L HN 0.304 nan 8.230 nan 0.000 0.482 121 V N 6.737 126.695 119.914 0.072 0.000 2.334 121 V HA 0.575 4.694 4.120 -0.001 0.000 0.281 121 V C -0.060 176.116 176.094 0.136 0.000 1.016 121 V CA -0.450 61.935 62.300 0.141 0.000 0.832 121 V CB 1.381 33.325 31.823 0.201 0.000 0.999 121 V HN 0.646 nan 8.190 nan 0.000 0.439 122 V N 2.121 122.108 119.914 0.122 0.000 3.074 122 V HA 0.911 5.031 4.120 -0.001 0.000 0.314 122 V C -0.893 175.222 176.094 0.036 0.000 1.117 122 V CA -0.584 61.766 62.300 0.083 0.000 1.014 122 V CB 2.171 33.973 31.823 -0.036 0.000 1.057 122 V HN 0.850 nan 8.190 nan 0.000 0.438 123 Q N 1.111 120.883 119.800 -0.046 0.000 2.518 123 Q HA 0.266 4.606 4.340 -0.001 0.000 0.254 123 Q C -0.673 175.132 176.000 -0.326 0.000 0.962 123 Q CA 0.553 56.244 55.803 -0.187 0.000 0.982 123 Q CB 2.174 30.840 28.738 -0.120 0.000 1.516 123 Q HN 1.242 nan 8.270 nan 0.000 0.426 124 D N 1.654 121.713 120.400 -0.568 0.000 3.497 124 D HA -0.280 4.359 4.640 -0.001 0.000 0.178 124 D C 0.153 175.575 176.300 -1.463 0.000 1.185 124 D CA 2.393 55.883 54.000 -0.851 0.000 1.091 124 D CB -1.092 39.505 40.800 -0.338 0.000 0.574 124 D HN 0.682 nan 8.370 nan 0.000 0.650 125 W N 0.324 120.912 121.300 -1.187 0.000 2.387 125 W HA 0.060 4.719 4.660 -0.001 0.000 0.272 125 W C 2.424 178.608 176.519 -0.559 0.000 1.224 125 W CA 1.187 57.901 57.345 -1.051 0.000 1.210 125 W CB -0.580 28.148 29.460 -1.220 0.000 1.125 125 W HN 0.432 nan 8.180 nan 0.000 0.572 126 G N -0.225 108.482 108.800 -0.156 0.000 2.422 126 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.218 126 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.218 126 G C 1.707 176.601 174.900 -0.010 0.000 1.146 126 G CA 1.150 46.297 45.100 0.079 0.000 0.769 126 G HN 0.402 nan 8.290 nan 0.000 0.547 127 G N 0.154 108.825 108.800 -0.214 0.000 2.426 127 G HA2 0.062 4.022 3.960 -0.001 0.000 0.214 127 G HA3 0.062 4.022 3.960 -0.001 0.000 0.214 127 G C 1.519 176.388 174.900 -0.053 0.000 1.156 127 G CA 0.413 45.406 45.100 -0.178 0.000 0.802 127 G HN 0.242 nan 8.290 nan 0.000 0.534 128 F N 1.046 120.880 119.950 -0.192 0.000 2.126 128 F HA 0.047 4.574 4.527 -0.000 0.000 0.299 128 F C 2.482 178.354 175.800 0.119 0.000 1.096 128 F CA 0.398 58.294 58.000 -0.174 0.000 1.255 128 F CB -0.968 37.684 39.000 -0.581 0.000 0.997 128 F HN 0.059 nan 8.300 nan 0.000 0.479 129 L N -0.952 120.447 121.223 0.294 0.000 2.102 129 L HA 0.070 4.410 4.340 -0.001 0.000 0.202 129 L C 2.800 179.752 176.870 0.137 0.000 1.076 129 L CA 1.110 56.058 54.840 0.179 0.000 0.761 129 L CB -1.333 40.845 42.059 0.199 0.000 0.921 129 L HN 0.173 nan 8.230 nan 0.000 0.444 130 G N 0.337 109.213 108.800 0.127 0.000 2.440 130 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.218 130 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.218 130 G C 1.548 176.470 174.900 0.037 0.000 1.154 130 G CA 0.574 45.714 45.100 0.067 0.000 0.767 130 G HN 0.240 nan 8.290 nan 0.000 0.552 131 L N 1.440 122.712 121.223 0.082 0.000 2.549 131 L HA -0.009 4.330 4.340 -0.001 0.000 0.230 131 L C 2.786 179.837 176.870 0.301 0.000 1.162 131 L CA 1.354 56.334 54.840 0.233 0.000 0.834 131 L CB -0.381 41.713 42.059 0.058 0.000 0.947 131 L HN 0.426 nan 8.230 nan 0.000 0.452 132 T N -4.536 110.096 114.554 0.130 0.000 3.086 132 T HA 0.165 4.514 4.350 -0.001 0.000 0.250 132 T C 1.602 176.229 174.700 -0.123 0.000 1.074 132 T CA -0.129 62.006 62.100 0.059 0.000 0.988 132 T CB 0.062 69.056 68.868 0.209 0.000 0.988 132 T HN 0.180 nan 8.240 nan 0.000 0.530 133 L N 0.717 121.818 121.223 -0.202 0.000 2.023 133 L HA 0.137 4.476 4.340 -0.001 0.000 0.205 133 L C -0.402 176.148 176.870 -0.533 0.000 1.073 133 L CA 0.870 55.544 54.840 -0.278 0.000 0.745 133 L CB -1.686 40.253 42.059 -0.200 0.000 0.900 133 L HN 0.146 nan 8.230 nan 0.000 0.435 134 P HA -0.238 nan 4.420 nan 0.000 0.216 134 P C 1.880 178.627 177.300 -0.922 0.000 1.154 134 P CA 1.795 64.176 63.100 -1.199 0.000 0.865 134 P CB -0.189 30.626 31.700 -1.474 0.000 0.789 135 M N -2.668 116.204 119.600 -1.212 0.000 2.446 135 M HA -0.017 4.462 4.480 -0.001 0.000 0.263 135 M C 1.808 177.962 176.300 -0.244 0.000 1.066 135 M CA 2.203 57.071 55.300 -0.721 0.000 1.087 135 M CB -0.854 31.441 32.600 -0.509 0.000 1.406 135 M HN -0.188 nan 8.290 nan 0.000 0.459 136 A N -0.419 122.286 122.820 -0.192 0.000 2.072 136 A HA 0.025 4.345 4.320 -0.001 0.000 0.216 136 A C 0.627 178.215 177.584 0.006 0.000 1.156 136 A CA 0.907 52.912 52.037 -0.052 0.000 0.701 136 A CB 0.141 19.127 19.000 -0.023 0.000 0.816 136 A HN 0.567 nan 8.150 nan 0.000 0.458 137 D N -1.800 118.625 120.400 0.042 0.000 2.752 137 D HA 0.148 4.788 4.640 -0.001 0.000 0.242 137 D C -2.369 174.050 176.300 0.199 0.000 1.295 137 D CA -0.831 53.229 54.000 0.100 0.000 0.846 137 D CB 1.037 41.895 40.800 0.096 0.000 1.454 137 D HN 0.031 nan 8.370 nan 0.000 0.535 138 P HA -0.145 nan 4.420 nan 0.000 0.218 138 P C 1.430 178.865 177.300 0.226 0.000 1.149 138 P CA 0.822 64.080 63.100 0.263 0.000 0.817 138 P CB 0.192 32.058 31.700 0.277 0.000 0.785 139 S N 0.440 116.206 115.700 0.109 0.000 2.419 139 S HA -0.121 4.349 4.470 -0.001 0.000 0.233 139 S C 2.002 176.591 174.600 -0.018 0.000 1.016 139 S CA 0.676 58.897 58.200 0.036 0.000 0.974 139 S CB -0.982 62.219 63.200 0.002 0.000 0.786 139 S HN 0.175 nan 8.310 nan 0.000 0.492 140 R N -0.181 120.279 120.500 -0.067 0.000 2.236 140 R HA 0.222 4.562 4.340 -0.001 0.000 0.208 140 R C -0.522 175.495 176.300 -0.472 0.000 1.036 140 R CA 0.391 56.302 56.100 -0.316 0.000 1.001 140 R CB -0.138 29.849 30.300 -0.521 0.000 0.896 140 R HN 0.429 nan 8.270 nan 0.000 0.464 141 F N 0.499 120.472 119.950 0.039 0.000 2.420 141 F HA 0.277 4.803 4.527 -0.001 0.000 0.342 141 F C 1.331 177.213 175.800 0.137 0.000 1.113 141 F CA -0.571 57.499 58.000 0.116 0.000 1.059 141 F CB 1.681 40.811 39.000 0.216 0.000 1.128 141 F HN -0.293 nan 8.300 nan 0.000 0.475 142 K N 2.513 123.045 120.400 0.219 0.000 2.325 142 K HA 0.341 4.661 4.320 -0.001 0.000 0.203 142 K C 0.314 176.976 176.600 0.102 0.000 1.128 142 K CA 0.373 56.683 56.287 0.038 0.000 0.931 142 K CB 0.660 33.090 32.500 -0.117 0.000 1.125 142 K HN 0.648 nan 8.250 nan 0.000 0.487 143 R N -0.247 120.365 120.500 0.187 0.000 2.922 143 R HA 0.511 4.851 4.340 -0.001 0.000 0.256 143 R C -1.625 174.901 176.300 0.377 0.000 1.138 143 R CA -1.003 55.218 56.100 0.201 0.000 0.995 143 R CB 1.400 31.375 30.300 -0.542 0.000 1.226 143 R HN 0.050 nan 8.270 nan 0.000 0.481 144 L N 0.654 122.110 121.223 0.388 0.000 2.526 144 L HA 0.519 4.858 4.340 -0.001 0.000 0.263 144 L C -1.790 175.297 176.870 0.361 0.000 0.943 144 L CA -0.216 54.772 54.840 0.248 0.000 0.859 144 L CB 2.012 44.060 42.059 -0.018 0.000 1.313 144 L HN 0.571 nan 8.230 nan 0.000 0.406 145 I N 6.463 127.198 120.570 0.275 0.000 2.405 145 I HA 0.423 4.592 4.170 -0.001 0.000 0.280 145 I C -0.570 175.633 176.117 0.144 0.000 1.027 145 I CA -0.363 61.127 61.300 0.316 0.000 1.161 145 I CB 1.591 39.825 38.000 0.390 0.000 1.300 145 I HN 0.569 nan 8.210 nan 0.000 0.463 146 I N 7.081 127.668 120.570 0.029 0.000 2.336 146 I HA 0.475 4.644 4.170 -0.001 0.000 0.292 146 I C -0.719 175.337 176.117 -0.101 0.000 0.991 146 I CA -0.258 60.982 61.300 -0.100 0.000 1.227 146 I CB 0.861 38.712 38.000 -0.248 0.000 1.366 146 I HN 0.572 nan 8.210 nan 0.000 0.466 147 M N 5.503 125.045 119.600 -0.097 0.000 2.598 147 M HA 0.386 4.865 4.480 -0.001 0.000 0.317 147 M C -0.123 176.047 176.300 -0.216 0.000 1.179 147 M CA -0.810 54.416 55.300 -0.124 0.000 0.936 147 M CB 1.590 34.159 32.600 -0.052 0.000 1.713 147 M HN 0.447 nan 8.290 nan 0.000 0.460 148 N N 2.156 120.704 118.700 -0.252 0.000 2.391 148 N HA 0.008 4.747 4.740 -0.001 0.000 0.316 148 N C -1.027 174.273 175.510 -0.351 0.000 1.189 148 N CA 0.712 53.579 53.050 -0.306 0.000 0.861 148 N CB -0.567 37.718 38.487 -0.337 0.000 1.098 148 N HN 0.766 nan 8.380 nan 0.000 0.558 149 A N -0.208 122.418 122.820 -0.323 0.000 2.467 149 A HA 0.829 5.149 4.320 -0.001 0.000 0.301 149 A C -0.465 176.929 177.584 -0.316 0.000 1.126 149 A CA -0.220 51.636 52.037 -0.301 0.000 0.632 149 A CB 0.657 19.437 19.000 -0.366 0.000 1.331 149 A HN 1.100 nan 8.150 nan 0.000 0.482 150 C N -2.049 117.103 119.300 -0.247 0.000 3.271 150 C HA 0.739 5.198 4.460 -0.001 0.000 0.362 150 C C -1.632 173.067 174.990 -0.485 0.000 1.567 150 C CA -0.868 57.753 59.018 -0.662 0.000 1.144 150 C CB -0.124 26.806 27.740 -1.350 0.000 1.807 150 C HN 1.047 nan 8.230 nan 0.000 0.423 151 L N 1.434 122.214 121.223 -0.738 0.000 2.317 151 L HA 0.526 4.865 4.340 -0.001 0.000 0.281 151 L C 0.375 177.063 176.870 -0.305 0.000 1.024 151 L CA -0.559 54.093 54.840 -0.314 0.000 0.810 151 L CB 1.618 43.647 42.059 -0.050 0.000 1.240 151 L HN 0.608 nan 8.230 nan 0.000 0.427 152 M N 2.445 121.849 119.600 -0.326 0.000 3.742 152 M HA 0.098 4.577 4.480 -0.001 0.000 0.197 152 M C 0.440 176.625 176.300 -0.192 0.000 1.417 152 M CA 0.213 55.301 55.300 -0.353 0.000 1.653 152 M CB -0.907 31.415 32.600 -0.464 0.000 1.079 152 M HN 0.608 nan 8.290 nan 0.000 0.558 153 T N 0.346 114.868 114.554 -0.053 0.000 2.770 153 T HA 0.188 4.538 4.350 -0.001 0.000 0.281 153 T C 0.252 174.929 174.700 -0.039 0.000 0.981 153 T CA -0.613 61.477 62.100 -0.015 0.000 0.955 153 T CB 0.893 69.805 68.868 0.074 0.000 1.060 153 T HN 0.620 nan 8.240 nan 0.000 0.531 154 D N 1.133 121.510 120.400 -0.038 0.000 2.377 154 D HA 0.153 4.793 4.640 -0.001 0.000 0.245 154 D C -1.965 174.301 176.300 -0.057 0.000 1.196 154 D CA -1.448 52.522 54.000 -0.051 0.000 0.962 154 D CB 0.451 41.227 40.800 -0.041 0.000 1.127 154 D HN 0.236 nan 8.370 nan 0.000 0.471 155 P HA -0.109 nan 4.420 nan 0.000 0.217 155 P C 1.693 178.947 177.300 -0.077 0.000 1.150 155 P CA 0.561 63.614 63.100 -0.079 0.000 0.832 155 P CB 0.181 31.835 31.700 -0.077 0.000 0.787 156 V N -0.424 119.454 119.914 -0.061 0.000 2.307 156 V HA -0.234 3.886 4.120 -0.001 0.000 0.245 156 V C 2.306 178.361 176.094 -0.066 0.000 1.045 156 V CA 2.581 64.847 62.300 -0.057 0.000 1.024 156 V CB -1.884 29.914 31.823 -0.041 0.000 0.651 156 V HN 0.172 nan 8.190 nan 0.000 0.449 157 T N -0.770 113.749 114.554 -0.059 0.000 2.684 157 T HA -0.148 4.202 4.350 -0.001 0.000 0.267 157 T C 0.860 175.492 174.700 -0.113 0.000 1.036 157 T CA 1.202 63.266 62.100 -0.060 0.000 1.148 157 T CB -0.137 68.713 68.868 -0.029 0.000 0.863 157 T HN 0.372 nan 8.240 nan 0.000 0.436 158 Q N 0.239 119.941 119.800 -0.163 0.000 2.786 158 Q HA 0.212 4.552 4.340 -0.001 0.000 0.240 158 Q C -2.180 173.630 176.000 -0.316 0.000 0.928 158 Q CA -1.663 53.930 55.803 -0.350 0.000 0.721 158 Q CB 2.081 30.445 28.738 -0.624 0.000 1.318 158 Q HN 0.246 nan 8.270 nan 0.000 0.474 159 P HA -0.161 nan 4.420 nan 0.000 0.218 159 P C 0.956 178.176 177.300 -0.133 0.000 1.148 159 P CA 1.178 64.187 63.100 -0.152 0.000 0.822 159 P CB 0.345 31.976 31.700 -0.115 0.000 0.784 160 A N -0.755 121.931 122.820 -0.224 0.000 2.070 160 A HA -0.099 4.221 4.320 -0.001 0.000 0.220 160 A C 1.355 179.076 177.584 0.229 0.000 1.159 160 A CA 0.975 52.965 52.037 -0.078 0.000 0.656 160 A CB -1.297 17.606 19.000 -0.161 0.000 0.800 160 A HN 0.085 nan 8.150 nan 0.000 0.453 161 F N -0.841 119.129 119.950 0.033 0.000 2.645 161 F HA 0.359 4.885 4.527 -0.001 0.000 0.300 161 F C 1.636 177.446 175.800 0.017 0.000 1.115 161 F CA -0.280 57.770 58.000 0.083 0.000 1.355 161 F CB -0.450 38.521 39.000 -0.048 0.000 1.026 161 F HN 0.129 nan 8.300 nan 0.000 0.536 162 S N -0.983 114.737 115.700 0.033 0.000 2.784 162 S HA 0.270 4.739 4.470 -0.001 0.000 0.266 162 S C 2.060 176.447 174.600 -0.355 0.000 1.079 162 S CA 0.451 58.491 58.200 -0.268 0.000 0.989 162 S CB 0.004 63.105 63.200 -0.166 0.000 0.926 162 S HN 0.165 nan 8.310 nan 0.000 0.497 163 A N 1.745 124.484 122.820 -0.136 0.000 1.940 163 A HA -0.093 4.226 4.320 -0.001 0.000 0.219 163 A C 1.798 179.328 177.584 -0.091 0.000 1.176 163 A CA 1.958 53.944 52.037 -0.084 0.000 0.631 163 A CB -1.086 17.914 19.000 0.001 0.000 0.814 163 A HN 0.698 nan 8.150 nan 0.000 0.446 164 F N -0.455 119.460 119.950 -0.058 0.000 2.365 164 F HA -0.011 4.516 4.527 -0.001 0.000 0.300 164 F C 1.642 177.419 175.800 -0.038 0.000 1.090 164 F CA 0.941 58.911 58.000 -0.050 0.000 1.408 164 F CB -1.014 37.936 39.000 -0.084 0.000 1.060 164 F HN -0.029 nan 8.300 nan 0.000 0.534 165 V N 1.363 120.719 119.914 -0.930 0.000 2.343 165 V HA -0.291 3.828 4.120 -0.001 0.000 0.247 165 V C 2.618 178.697 176.094 -0.024 0.000 1.051 165 V CA 2.558 64.501 62.300 -0.594 0.000 1.036 165 V CB -1.291 30.132 31.823 -0.667 0.000 0.654 165 V HN 0.686 nan 8.190 nan 0.000 0.451 166 T N -2.947 111.569 114.554 -0.064 0.000 2.983 166 T HA 0.090 4.439 4.350 -0.001 0.000 0.250 166 T C 0.821 175.555 174.700 0.057 0.000 1.037 166 T CA 0.261 62.374 62.100 0.022 0.000 1.142 166 T CB 0.093 68.954 68.868 -0.011 0.000 0.876 166 T HN 0.480 nan 8.240 nan 0.000 0.455 167 Q N 1.615 121.445 119.800 0.050 0.000 2.377 167 Q HA 0.489 4.829 4.340 -0.001 0.000 0.271 167 Q C -2.823 173.241 176.000 0.107 0.000 1.077 167 Q CA -2.652 53.194 55.803 0.071 0.000 0.820 167 Q CB 2.654 31.418 28.738 0.044 0.000 1.347 167 Q HN 0.235 nan 8.270 nan 0.000 0.444 168 P HA 0.099 nan 4.420 nan 0.000 0.276 168 P C -0.350 177.017 177.300 0.111 0.000 1.252 168 P CA -0.015 63.141 63.100 0.093 0.000 0.802 168 P CB 0.925 32.676 31.700 0.086 0.000 1.035 169 A N 1.480 124.351 122.820 0.085 0.000 2.019 169 A HA -0.172 4.147 4.320 -0.001 0.000 0.219 169 A C 1.358 179.014 177.584 0.120 0.000 1.164 169 A CA 1.953 54.040 52.037 0.084 0.000 0.644 169 A CB -1.215 17.812 19.000 0.045 0.000 0.805 169 A HN 0.669 nan 8.150 nan 0.000 0.449 170 D N -1.053 119.424 120.400 0.129 0.000 2.325 170 D HA 0.253 4.892 4.640 -0.001 0.000 0.225 170 D C 0.929 177.408 176.300 0.298 0.000 1.096 170 D CA 0.677 54.782 54.000 0.174 0.000 0.844 170 D CB -0.429 40.425 40.800 0.090 0.000 0.925 170 D HN 0.265 nan 8.370 nan 0.000 0.513 171 G N 0.160 109.128 108.800 0.280 0.000 3.365 171 G HA2 0.156 4.116 3.960 -0.001 0.000 0.185 171 G HA3 0.156 4.116 3.960 -0.001 0.000 0.185 171 G C 0.518 175.599 174.900 0.301 0.000 1.565 171 G CA -0.421 44.862 45.100 0.305 0.000 0.984 171 G HN 0.105 nan 8.290 nan 0.000 0.604 172 F N 1.502 121.509 119.950 0.094 0.000 2.192 172 F HA -0.114 4.413 4.527 -0.001 0.000 0.301 172 F C 2.861 178.789 175.800 0.215 0.000 1.079 172 F CA 2.342 60.378 58.000 0.061 0.000 1.303 172 F CB -0.362 38.702 39.000 0.106 0.000 1.024 172 F HN 0.239 nan 8.300 nan 0.000 0.494 173 T N 0.486 115.158 114.554 0.197 0.000 2.652 173 T HA -0.234 4.115 4.350 -0.001 0.000 0.267 173 T C 2.225 177.008 174.700 0.139 0.000 1.039 173 T CA 1.724 63.898 62.100 0.123 0.000 1.153 173 T CB -0.885 68.069 68.868 0.143 0.000 0.863 173 T HN 0.395 nan 8.240 nan 0.000 0.428 174 A N 1.612 124.586 122.820 0.257 0.000 1.877 174 A HA -0.114 4.205 4.320 -0.001 0.000 0.216 174 A C 2.158 180.043 177.584 0.502 0.000 1.186 174 A CA 1.559 53.841 52.037 0.409 0.000 0.620 174 A CB -1.139 18.167 19.000 0.510 0.000 0.822 174 A HN 0.766 nan 8.150 nan 0.000 0.443 175 W N 1.212 122.540 121.300 0.047 0.000 2.317 175 W HA -0.234 4.425 4.660 -0.001 0.000 0.318 175 W C 1.980 178.385 176.519 -0.190 0.000 1.227 175 W CA 2.397 59.523 57.345 -0.364 0.000 1.269 175 W CB -0.546 28.435 29.460 -0.798 0.000 1.155 175 W HN 0.388 nan 8.180 nan 0.000 0.484 176 K N -0.520 119.811 120.400 -0.114 0.000 2.147 176 K HA -0.286 4.033 4.320 -0.001 0.000 0.205 176 K C 2.249 178.827 176.600 -0.037 0.000 1.049 176 K CA 1.740 57.898 56.287 -0.216 0.000 0.936 176 K CB -0.940 31.274 32.500 -0.477 0.000 0.722 176 K HN 0.212 nan 8.250 nan 0.000 0.446 177 Y N 1.928 122.211 120.300 -0.029 0.000 2.163 177 Y HA -0.192 4.358 4.550 -0.001 0.000 0.288 177 Y C 1.553 177.481 175.900 0.046 0.000 1.136 177 Y CA 1.916 60.032 58.100 0.025 0.000 1.147 177 Y CB -0.304 38.197 38.460 0.068 0.000 0.987 177 Y HN 0.146 nan 8.280 nan 0.000 0.509 178 D N 0.167 120.607 120.400 0.067 0.000 2.221 178 D HA -0.168 4.472 4.640 -0.001 0.000 0.204 178 D C 2.083 178.336 176.300 -0.078 0.000 0.982 178 D CA 1.556 55.600 54.000 0.072 0.000 0.857 178 D CB -0.168 40.921 40.800 0.482 0.000 0.934 178 D HN 0.435 nan 8.370 nan 0.000 0.475 179 L N -0.249 120.853 121.223 -0.201 0.000 2.189 179 L HA -0.004 4.336 4.340 -0.001 0.000 0.199 179 L C 2.333 179.049 176.870 -0.257 0.000 1.074 179 L CA 0.449 55.078 54.840 -0.352 0.000 0.783 179 L CB -0.280 41.486 42.059 -0.488 0.000 0.955 179 L HN -0.029 nan 8.230 nan 0.000 0.460 180 V N -3.692 116.110 119.914 -0.187 0.000 3.541 180 V HA -0.022 4.098 4.120 -0.001 0.000 0.267 180 V C 2.083 178.094 176.094 -0.138 0.000 1.213 180 V CA 1.343 63.563 62.300 -0.133 0.000 1.149 180 V CB -0.655 31.135 31.823 -0.055 0.000 0.822 180 V HN 0.585 nan 8.190 nan 0.000 0.462 181 T N -2.086 112.337 114.554 -0.219 0.000 3.033 181 T HA 0.305 4.655 4.350 -0.001 0.000 0.248 181 T C -1.038 173.546 174.700 -0.192 0.000 1.040 181 T CA 0.003 61.969 62.100 -0.223 0.000 1.133 181 T CB -1.297 67.341 68.868 -0.384 0.000 0.895 181 T HN 0.511 nan 8.240 nan 0.000 0.465 182 P HA 0.246 nan 4.420 nan 0.000 0.267 182 P C 0.829 178.065 177.300 -0.107 0.000 1.205 182 P CA 0.037 63.051 63.100 -0.142 0.000 0.765 182 P CB 1.085 32.706 31.700 -0.131 0.000 0.828 183 S N 0.401 116.056 115.700 -0.075 0.000 2.406 183 S HA -0.075 4.395 4.470 -0.001 0.000 0.228 183 S C 0.764 175.329 174.600 -0.058 0.000 1.020 183 S CA 0.734 58.898 58.200 -0.060 0.000 0.965 183 S CB -0.176 63.000 63.200 -0.040 0.000 0.798 183 S HN 0.472 nan 8.310 nan 0.000 0.488 184 D N 1.119 121.487 120.400 -0.054 0.000 2.441 184 D HA 0.316 4.956 4.640 -0.001 0.000 0.287 184 D C -1.048 175.220 176.300 -0.054 0.000 1.198 184 D CA -0.636 53.336 54.000 -0.046 0.000 0.894 184 D CB 0.565 41.348 40.800 -0.028 0.000 1.070 184 D HN 0.230 nan 8.370 nan 0.000 0.499 185 L N 3.045 124.218 121.223 -0.084 0.000 2.477 185 L HA 0.257 4.597 4.340 -0.001 0.000 0.272 185 L C -0.099 176.728 176.870 -0.072 0.000 1.157 185 L CA 0.377 55.156 54.840 -0.103 0.000 0.889 185 L CB 0.144 42.093 42.059 -0.184 0.000 1.158 185 L HN 0.144 nan 8.230 nan 0.000 0.473 186 R N 6.473 126.961 120.500 -0.019 0.000 2.287 186 R HA 0.248 4.587 4.340 -0.001 0.000 0.316 186 R C 0.775 177.119 176.300 0.075 0.000 1.050 186 R CA -0.494 55.619 56.100 0.022 0.000 0.983 186 R CB 0.643 30.966 30.300 0.038 0.000 1.140 186 R HN 0.777 nan 8.270 nan 0.000 0.528 187 L N 1.790 123.046 121.223 0.054 0.000 2.265 187 L HA -0.219 4.121 4.340 -0.001 0.000 0.215 187 L C 1.881 178.888 176.870 0.227 0.000 1.117 187 L CA 1.237 56.149 54.840 0.120 0.000 0.782 187 L CB -0.292 41.811 42.059 0.073 0.000 0.914 187 L HN 0.646 nan 8.230 nan 0.000 0.441 188 D N -0.622 119.886 120.400 0.181 0.000 2.183 188 D HA -0.215 4.424 4.640 -0.001 0.000 0.203 188 D C 1.833 178.230 176.300 0.161 0.000 0.969 188 D CA 0.977 55.084 54.000 0.178 0.000 0.842 188 D CB -0.216 40.656 40.800 0.120 0.000 0.957 188 D HN 0.427 nan 8.370 nan 0.000 0.484 189 Q N -0.688 119.202 119.800 0.149 0.000 2.096 189 Q HA -0.025 4.314 4.340 -0.001 0.000 0.197 189 Q C 2.088 178.190 176.000 0.170 0.000 0.964 189 Q CA 0.664 56.543 55.803 0.127 0.000 0.838 189 Q CB -0.244 28.554 28.738 0.100 0.000 0.906 189 Q HN 0.283 nan 8.270 nan 0.000 0.444 190 F N 1.246 121.252 119.950 0.094 0.000 2.069 190 F HA -0.267 4.259 4.527 -0.001 0.000 0.298 190 F C 2.064 178.026 175.800 0.270 0.000 1.113 190 F CA 1.351 59.456 58.000 0.176 0.000 1.214 190 F CB 0.001 39.041 39.000 0.066 0.000 0.978 190 F HN 0.018 nan 8.300 nan 0.000 0.474 191 M N 0.202 119.994 119.600 0.321 0.000 2.229 191 M HA -0.158 4.322 4.480 -0.001 0.000 0.264 191 M C 2.061 178.421 176.300 0.100 0.000 1.063 191 M CA 1.462 56.851 55.300 0.149 0.000 1.114 191 M CB -1.112 31.459 32.600 -0.048 0.000 1.387 191 M HN 0.176 nan 8.290 nan 0.000 0.420 192 K N -0.258 120.197 120.400 0.092 0.000 2.211 192 K HA -0.148 4.172 4.320 -0.001 0.000 0.203 192 K C 2.152 178.754 176.600 0.003 0.000 1.050 192 K CA 0.969 57.294 56.287 0.063 0.000 0.945 192 K CB -0.009 32.526 32.500 0.058 0.000 0.732 192 K HN 0.257 nan 8.250 nan 0.000 0.451 193 R N -0.371 120.086 120.500 -0.072 0.000 2.062 193 R HA -0.098 4.242 4.340 -0.001 0.000 0.226 193 R C 1.164 177.237 176.300 -0.378 0.000 1.125 193 R CA 1.226 57.163 56.100 -0.271 0.000 0.966 193 R CB -0.128 29.933 30.300 -0.398 0.000 0.861 193 R HN 0.184 nan 8.270 nan 0.000 0.433 194 W N -0.069 121.166 121.300 -0.109 0.000 3.256 194 W HA 0.337 4.997 4.660 -0.001 0.000 0.269 194 W C 0.176 176.874 176.519 0.299 0.000 1.310 194 W CA 0.128 57.516 57.345 0.072 0.000 1.673 194 W CB 0.677 30.171 29.460 0.056 0.000 1.115 194 W HN 0.151 nan 8.180 nan 0.000 0.686 195 A N 0.160 123.193 122.820 0.354 0.000 3.422 195 A HA 0.307 4.627 4.320 -0.001 0.000 0.271 195 A C -1.844 175.857 177.584 0.194 0.000 1.104 195 A CA -0.777 51.470 52.037 0.350 0.000 0.899 195 A CB 0.101 19.308 19.000 0.345 0.000 1.309 195 A HN -0.142 nan 8.150 nan 0.000 0.580 196 P HA -0.193 nan 4.420 nan 0.000 0.222 196 P C 1.505 178.865 177.300 0.100 0.000 1.142 196 P CA 2.227 65.377 63.100 0.084 0.000 0.788 196 P CB -0.222 31.511 31.700 0.055 0.000 0.767 197 T N -4.132 110.507 114.554 0.141 0.000 3.067 197 T HA 0.085 4.434 4.350 -0.001 0.000 0.261 197 T C 0.963 175.705 174.700 0.070 0.000 1.110 197 T CA -0.084 62.079 62.100 0.104 0.000 1.113 197 T CB -0.770 68.164 68.868 0.109 0.000 0.917 197 T HN -0.022 nan 8.240 nan 0.000 0.499 198 L N 3.101 124.385 121.223 0.101 0.000 2.499 198 L HA 0.235 4.575 4.340 -0.001 0.000 0.281 198 L C 1.331 178.254 176.870 0.088 0.000 1.234 198 L CA -0.253 54.654 54.840 0.112 0.000 0.839 198 L CB 0.077 42.230 42.059 0.156 0.000 1.104 198 L HN 0.368 nan 8.230 nan 0.000 0.500 199 T N -2.398 112.210 114.554 0.090 0.000 2.897 199 T HA 0.199 4.548 4.350 -0.001 0.000 0.278 199 T C 0.922 175.670 174.700 0.080 0.000 0.981 199 T CA -0.896 61.246 62.100 0.069 0.000 0.973 199 T CB 1.462 70.365 68.868 0.058 0.000 1.092 199 T HN 0.505 nan 8.240 nan 0.000 0.543 200 E N 0.554 120.790 120.200 0.061 0.000 2.058 200 E HA -0.116 4.233 4.350 -0.001 0.000 0.194 200 E C 2.469 179.106 176.600 0.062 0.000 0.997 200 E CA 1.622 58.057 56.400 0.057 0.000 0.801 200 E CB -1.065 28.659 29.700 0.039 0.000 0.746 200 E HN 0.807 nan 8.360 nan 0.000 0.450 201 A N 1.669 124.524 122.820 0.058 0.000 1.883 201 A HA -0.240 4.080 4.320 -0.001 0.000 0.217 201 A C 2.067 179.693 177.584 0.071 0.000 1.186 201 A CA 1.800 53.870 52.037 0.055 0.000 0.624 201 A CB -0.552 18.482 19.000 0.057 0.000 0.822 201 A HN 0.260 nan 8.150 nan 0.000 0.444 202 E N -0.268 120.005 120.200 0.123 0.000 2.110 202 E HA -0.097 4.253 4.350 -0.001 0.000 0.193 202 E C 2.266 178.978 176.600 0.187 0.000 0.988 202 E CA 0.908 57.425 56.400 0.196 0.000 0.804 202 E CB -0.293 29.560 29.700 0.254 0.000 0.745 202 E HN 0.632 nan 8.360 nan 0.000 0.458 203 A N 1.094 124.036 122.820 0.203 0.000 1.930 203 A HA -0.138 4.182 4.320 -0.001 0.000 0.217 203 A C 2.333 180.025 177.584 0.179 0.000 1.175 203 A CA 1.336 53.530 52.037 0.261 0.000 0.627 203 A CB -0.350 18.754 19.000 0.174 0.000 0.815 203 A HN 0.103 nan 8.150 nan 0.000 0.443 204 S N 0.146 115.888 115.700 0.071 0.000 2.383 204 S HA -0.098 4.371 4.470 -0.001 0.000 0.229 204 S C 2.222 176.782 174.600 -0.066 0.000 1.030 204 S CA 1.153 59.358 58.200 0.009 0.000 1.002 204 S CB -0.442 62.750 63.200 -0.013 0.000 0.829 204 S HN 0.803 nan 8.310 nan 0.000 0.467 205 A N 0.261 122.959 122.820 -0.205 0.000 1.972 205 A HA -0.094 4.226 4.320 -0.001 0.000 0.219 205 A C 1.728 179.136 177.584 -0.293 0.000 1.169 205 A CA 1.259 53.002 52.037 -0.489 0.000 0.635 205 A CB -0.757 17.388 19.000 -1.425 0.000 0.810 205 A HN 0.577 nan 8.150 nan 0.000 0.446 206 Y N -0.831 119.470 120.300 0.001 0.000 2.516 206 Y HA 0.195 4.745 4.550 -0.000 0.000 0.291 206 Y C 2.554 178.570 175.900 0.194 0.000 1.131 206 Y CA 0.464 58.693 58.100 0.216 0.000 1.281 206 Y CB -0.143 38.431 38.460 0.189 0.000 1.013 206 Y HN 0.331 nan 8.280 nan 0.000 0.554 207 A N -0.440 122.498 122.820 0.197 0.000 2.044 207 A HA 0.215 4.535 4.320 -0.001 0.000 0.213 207 A C 2.366 179.914 177.584 -0.060 0.000 1.169 207 A CA 0.820 52.940 52.037 0.138 0.000 0.724 207 A CB -0.817 18.227 19.000 0.074 0.000 0.840 207 A HN 0.297 nan 8.150 nan 0.000 0.463 208 A N 1.150 123.843 122.820 -0.212 0.000 1.940 208 A HA -0.152 4.167 4.320 -0.001 0.000 0.221 208 A C 0.021 177.107 177.584 -0.830 0.000 1.190 208 A CA 2.265 54.000 52.037 -0.502 0.000 0.647 208 A CB -1.766 16.942 19.000 -0.486 0.000 0.821 208 A HN 0.455 nan 8.150 nan 0.000 0.457 209 P HA -0.010 nan 4.420 nan 0.000 0.226 209 P C -0.315 176.234 177.300 -1.252 0.000 1.153 209 P CA 0.773 63.196 63.100 -1.129 0.000 0.777 209 P CB -0.068 30.743 31.700 -1.482 0.000 0.794 210 F N -1.637 118.079 119.950 -0.390 0.000 2.434 210 F HA 0.388 4.915 4.527 -0.000 0.000 0.367 210 F C -1.795 173.749 175.800 -0.426 0.000 1.093 210 F CA -2.596 55.171 58.000 -0.388 0.000 1.085 210 F CB 1.121 40.012 39.000 -0.181 0.000 1.322 210 F HN -0.201 nan 8.300 nan 0.000 0.452 211 P HA -0.068 nan 4.420 nan 0.000 0.217 211 P C -0.524 176.704 177.300 -0.119 0.000 1.150 211 P CA 1.447 64.325 63.100 -0.370 0.000 0.832 211 P CB 0.190 31.581 31.700 -0.513 0.000 0.787 212 D N -6.062 114.351 120.400 0.023 0.000 2.692 212 D HA 0.101 4.740 4.640 -0.001 0.000 0.303 212 D C 0.547 176.962 176.300 0.191 0.000 1.278 212 D CA -0.614 53.458 54.000 0.120 0.000 0.852 212 D CB -0.474 40.395 40.800 0.115 0.000 1.375 212 D HN -0.401 nan 8.370 nan 0.000 0.453 213 T N -0.401 114.198 114.554 0.075 0.000 2.680 213 T HA -0.227 4.122 4.350 -0.001 0.000 0.268 213 T C 1.738 176.452 174.700 0.023 0.000 1.033 213 T CA 2.656 64.764 62.100 0.014 0.000 1.152 213 T CB -0.722 68.132 68.868 -0.022 0.000 0.859 213 T HN 0.601 nan 8.240 nan 0.000 0.452 214 S N 0.272 115.996 115.700 0.040 0.000 2.469 214 S HA -0.110 4.360 4.470 -0.001 0.000 0.238 214 S C 1.522 176.054 174.600 -0.113 0.000 0.998 214 S CA 0.806 58.964 58.200 -0.070 0.000 0.957 214 S CB -0.696 62.412 63.200 -0.153 0.000 0.764 214 S HN 0.635 nan 8.310 nan 0.000 0.514 215 Y N 1.446 121.757 120.300 0.017 0.000 2.482 215 Y HA 0.307 4.857 4.550 -0.000 0.000 0.270 215 Y C 2.083 178.040 175.900 0.095 0.000 1.152 215 Y CA 0.001 58.160 58.100 0.098 0.000 1.292 215 Y CB -0.103 38.467 38.460 0.183 0.000 1.070 215 Y HN 0.364 nan 8.280 nan 0.000 0.528 216 Q N -0.377 119.437 119.800 0.023 0.000 2.222 216 Q HA 0.247 4.586 4.340 -0.001 0.000 0.206 216 Q C 1.925 177.739 176.000 -0.309 0.000 0.877 216 Q CA 0.228 55.857 55.803 -0.290 0.000 0.958 216 Q CB 0.419 28.906 28.738 -0.417 0.000 1.075 216 Q HN 0.440 nan 8.270 nan 0.000 0.483 217 A N 0.689 123.384 122.820 -0.209 0.000 1.902 217 A HA -0.126 4.193 4.320 -0.001 0.000 0.217 217 A C 2.134 179.366 177.584 -0.588 0.000 1.181 217 A CA 1.766 53.665 52.037 -0.229 0.000 0.623 217 A CB -0.876 18.124 19.000 -0.001 0.000 0.818 217 A HN 0.508 nan 8.150 nan 0.000 0.443 218 G N -0.690 107.543 108.800 -0.945 0.000 2.408 218 G HA2 -0.060 3.899 3.960 -0.001 0.000 0.217 218 G HA3 -0.060 3.899 3.960 -0.001 0.000 0.217 218 G C 1.486 175.907 174.900 -0.798 0.000 1.150 218 G CA 1.162 45.320 45.100 -1.569 0.000 0.776 218 G HN 0.316 nan 8.290 nan 0.000 0.542 219 V N 0.845 120.379 119.914 -0.634 0.000 2.295 219 V HA -0.184 3.936 4.120 -0.001 0.000 0.246 219 V C 2.913 178.884 176.094 -0.205 0.000 1.049 219 V CA 2.025 64.151 62.300 -0.290 0.000 1.024 219 V CB -0.486 31.027 31.823 -0.517 0.000 0.648 219 V HN 0.324 nan 8.190 nan 0.000 0.447 220 R N 0.153 120.487 120.500 -0.277 0.000 2.115 220 R HA -0.150 4.189 4.340 -0.001 0.000 0.230 220 R C 2.324 178.566 176.300 -0.095 0.000 1.111 220 R CA 1.230 57.221 56.100 -0.180 0.000 0.976 220 R CB -0.289 29.903 30.300 -0.179 0.000 0.870 220 R HN 0.287 nan 8.270 nan 0.000 0.445 221 K N 0.306 120.604 120.400 -0.169 0.000 2.296 221 K HA -0.038 4.282 4.320 -0.001 0.000 0.200 221 K C 1.497 178.141 176.600 0.073 0.000 1.048 221 K CA 0.879 57.117 56.287 -0.081 0.000 0.966 221 K CB -0.160 32.230 32.500 -0.183 0.000 0.754 221 K HN -0.062 nan 8.250 nan 0.000 0.466 222 F N 1.359 121.277 119.950 -0.053 0.000 2.075 222 F HA -0.029 4.497 4.527 -0.001 0.000 0.297 222 F C -0.876 175.138 175.800 0.357 0.000 1.113 222 F CA 0.732 58.688 58.000 -0.073 0.000 1.218 222 F CB -1.472 37.412 39.000 -0.193 0.000 0.984 222 F HN 0.089 nan 8.300 nan 0.000 0.472 223 P HA -0.139 nan 4.420 nan 0.000 0.220 223 P C 1.138 178.810 177.300 0.621 0.000 1.148 223 P CA 1.704 65.248 63.100 0.739 0.000 0.803 223 P CB -0.151 31.819 31.700 0.449 0.000 0.782 224 K N -1.204 119.438 120.400 0.402 0.000 2.365 224 K HA 0.082 4.402 4.320 -0.001 0.000 0.199 224 K C 1.834 178.628 176.600 0.324 0.000 1.045 224 K CA 0.942 57.410 56.287 0.302 0.000 0.962 224 K CB -0.278 32.334 32.500 0.186 0.000 0.759 224 K HN 0.242 nan 8.250 nan 0.000 0.469 225 M N -0.122 119.745 119.600 0.445 0.000 2.501 225 M HA -0.045 4.435 4.480 -0.001 0.000 0.261 225 M C 1.815 178.414 176.300 0.498 0.000 1.129 225 M CA 0.597 56.191 55.300 0.491 0.000 1.126 225 M CB 0.453 33.411 32.600 0.598 0.000 1.359 225 M HN -0.115 nan 8.290 nan 0.000 0.471 226 V N 0.107 120.338 119.914 0.528 0.000 2.453 226 V HA -0.128 3.992 4.120 -0.001 0.000 0.247 226 V C 2.477 178.547 176.094 -0.040 0.000 1.048 226 V CA 1.880 64.269 62.300 0.147 0.000 1.049 226 V CB -0.816 31.049 31.823 0.070 0.000 0.672 226 V HN 0.462 nan 8.190 nan 0.000 0.457 227 A N -0.649 122.254 122.820 0.137 0.000 1.898 227 A HA -0.022 4.298 4.320 -0.001 0.000 0.214 227 A C 1.289 178.908 177.584 0.058 0.000 1.183 227 A CA 0.647 52.737 52.037 0.089 0.000 0.622 227 A CB -0.095 19.046 19.000 0.236 0.000 0.824 227 A HN 0.595 nan 8.150 nan 0.000 0.444 228 Q N 0.352 120.220 119.800 0.113 0.000 2.413 228 Q HA 0.444 4.784 4.340 -0.001 0.000 0.258 228 Q C -1.248 174.811 176.000 0.099 0.000 1.037 228 Q CA -0.170 55.685 55.803 0.087 0.000 0.764 228 Q CB 1.585 30.383 28.738 0.101 0.000 1.217 228 Q HN 0.397 nan 8.270 nan 0.000 0.490 229 R N 2.062 122.587 120.500 0.042 0.000 2.207 229 R HA 0.164 4.504 4.340 -0.001 0.000 0.334 229 R C -0.377 175.930 176.300 0.013 0.000 1.013 229 R CA -0.775 55.336 56.100 0.020 0.000 0.858 229 R CB 0.494 30.755 30.300 -0.066 0.000 1.094 229 R HN 0.605 nan 8.270 nan 0.000 0.457 230 D N 1.649 122.075 120.400 0.044 0.000 2.369 230 D HA -0.104 4.536 4.640 -0.001 0.000 0.241 230 D C 0.873 177.178 176.300 0.008 0.000 1.271 230 D CA -0.421 53.606 54.000 0.045 0.000 0.942 230 D CB 0.691 41.545 40.800 0.090 0.000 1.129 230 D HN 0.261 nan 8.370 nan 0.000 0.476 231 Q N 0.198 120.012 119.800 0.024 0.000 2.124 231 Q HA -0.100 4.240 4.340 -0.001 0.000 0.202 231 Q C 1.964 177.972 176.000 0.014 0.000 0.977 231 Q CA 2.390 58.201 55.803 0.014 0.000 0.850 231 Q CB -0.760 27.994 28.738 0.026 0.000 0.901 231 Q HN 0.623 nan 8.270 nan 0.000 0.429 232 A N -0.446 122.403 122.820 0.048 0.000 1.877 232 A HA -0.216 4.104 4.320 -0.001 0.000 0.216 232 A C 2.498 180.093 177.584 0.019 0.000 1.186 232 A CA 1.536 53.624 52.037 0.085 0.000 0.620 232 A CB -1.513 17.587 19.000 0.165 0.000 0.822 232 A HN 0.653 nan 8.150 nan 0.000 0.443 233 C N -0.372 118.857 119.300 -0.118 0.000 2.413 233 C HA -0.116 4.344 4.460 -0.001 0.000 0.276 233 C C 2.549 177.277 174.990 -0.438 0.000 1.248 233 C CA 1.256 59.880 59.018 -0.656 0.000 1.742 233 C CB -1.481 25.834 27.740 -0.710 0.000 2.017 233 C HN 0.569 nan 8.230 nan 0.000 0.481 234 I N 0.917 121.364 120.570 -0.205 0.000 2.202 234 I HA -0.115 4.055 4.170 -0.001 0.000 0.242 234 I C 2.291 178.373 176.117 -0.058 0.000 1.091 234 I CA 1.900 63.127 61.300 -0.123 0.000 1.368 234 I CB -0.574 37.383 38.000 -0.072 0.000 1.058 234 I HN 0.298 nan 8.210 nan 0.000 0.410 235 D N 1.072 121.458 120.400 -0.023 0.000 2.084 235 D HA -0.154 4.485 4.640 -0.001 0.000 0.194 235 D C 2.261 178.587 176.300 0.044 0.000 0.990 235 D CA 1.478 55.489 54.000 0.019 0.000 0.826 235 D CB -0.305 40.516 40.800 0.036 0.000 0.971 235 D HN 0.307 nan 8.370 nan 0.000 0.453 236 I N 0.815 121.423 120.570 0.063 0.000 2.226 236 I HA -0.246 3.924 4.170 -0.001 0.000 0.245 236 I C 2.215 178.410 176.117 0.130 0.000 1.100 236 I CA 0.953 62.335 61.300 0.137 0.000 1.374 236 I CB -0.150 38.029 38.000 0.299 0.000 1.057 236 I HN -0.098 nan 8.210 nan 0.000 0.413 237 S N -0.186 115.550 115.700 0.060 0.000 2.406 237 S HA -0.121 4.349 4.470 -0.001 0.000 0.228 237 S C 2.007 176.665 174.600 0.097 0.000 1.020 237 S CA 1.540 59.788 58.200 0.080 0.000 0.965 237 S CB -0.271 62.912 63.200 -0.028 0.000 0.798 237 S HN 0.449 nan 8.310 nan 0.000 0.488 238 T N 1.749 116.342 114.554 0.066 0.000 2.812 238 T HA -0.057 4.293 4.350 -0.001 0.000 0.264 238 T C 1.771 176.529 174.700 0.097 0.000 1.042 238 T CA 1.037 63.182 62.100 0.075 0.000 1.140 238 T CB -0.186 68.708 68.868 0.043 0.000 0.870 238 T HN 0.500 nan 8.240 nan 0.000 0.445 239 E N 0.778 121.033 120.200 0.091 0.000 2.150 239 E HA -0.079 4.271 4.350 -0.001 0.000 0.193 239 E C 2.290 178.965 176.600 0.124 0.000 0.985 239 E CA 0.832 57.289 56.400 0.095 0.000 0.814 239 E CB -0.123 29.624 29.700 0.078 0.000 0.752 239 E HN 0.474 nan 8.360 nan 0.000 0.466 240 A N 0.795 123.701 122.820 0.143 0.000 1.969 240 A HA -0.109 4.211 4.320 -0.001 0.000 0.218 240 A C 2.057 179.839 177.584 0.329 0.000 1.169 240 A CA 0.780 52.929 52.037 0.187 0.000 0.635 240 A CB -0.403 18.735 19.000 0.231 0.000 0.810 240 A HN 0.281 nan 8.150 nan 0.000 0.445 241 I N -0.907 119.834 120.570 0.285 0.000 2.179 241 I HA -0.215 3.955 4.170 -0.001 0.000 0.242 241 I C 2.804 179.070 176.117 0.249 0.000 1.088 241 I CA 1.529 63.009 61.300 0.300 0.000 1.357 241 I CB -0.231 37.896 38.000 0.211 0.000 1.051 241 I HN 0.378 nan 8.210 nan 0.000 0.409 242 S N 0.386 116.192 115.700 0.176 0.000 2.400 242 S HA -0.232 4.238 4.470 -0.001 0.000 0.232 242 S C 2.001 176.667 174.600 0.110 0.000 1.025 242 S CA 1.357 59.632 58.200 0.125 0.000 0.993 242 S CB -0.428 62.830 63.200 0.097 0.000 0.808 242 S HN 0.450 nan 8.310 nan 0.000 0.478 243 F N 0.515 120.452 119.950 -0.022 0.000 2.084 243 F HA -0.005 4.522 4.527 -0.001 0.000 0.296 243 F C 1.617 177.342 175.800 -0.126 0.000 1.111 243 F CA 1.613 59.524 58.000 -0.149 0.000 1.224 243 F CB -0.662 38.124 39.000 -0.357 0.000 0.991 243 F HN 0.290 nan 8.300 nan 0.000 0.471 244 W N 0.693 122.072 121.300 0.132 0.000 2.425 244 W HA -0.098 4.562 4.660 -0.001 0.000 0.277 244 W C 2.607 179.135 176.519 0.015 0.000 1.231 244 W CA 1.207 58.564 57.345 0.020 0.000 1.248 244 W CB -0.445 29.036 29.460 0.035 0.000 1.117 244 W HN 0.177 nan 8.180 nan 0.000 0.568 245 Q N 0.033 119.954 119.800 0.200 0.000 2.107 245 Q HA -0.091 4.248 4.340 -0.001 0.000 0.195 245 Q C 1.733 177.767 176.000 0.057 0.000 0.964 245 Q CA 1.104 56.989 55.803 0.137 0.000 0.833 245 Q CB -0.052 28.759 28.738 0.123 0.000 0.910 245 Q HN 0.190 nan 8.270 nan 0.000 0.465 246 N N -0.080 118.619 118.700 -0.003 0.000 2.368 246 N HA -0.006 4.733 4.740 -0.001 0.000 0.178 246 N C 0.250 175.694 175.510 -0.111 0.000 1.076 246 N CA 0.630 53.658 53.050 -0.037 0.000 0.889 246 N CB 0.529 39.007 38.487 -0.015 0.000 1.040 246 N HN 0.231 nan 8.380 nan 0.000 0.463 247 D N -0.628 119.616 120.400 -0.260 0.000 2.463 247 D HA -0.026 4.613 4.640 -0.001 0.000 0.237 247 D C 0.444 176.476 176.300 -0.446 0.000 1.013 247 D CA -0.170 53.600 54.000 -0.384 0.000 0.910 247 D CB 0.213 40.708 40.800 -0.510 0.000 1.080 247 D HN 0.194 nan 8.370 nan 0.000 0.498 248 W N 2.669 123.470 121.300 -0.831 0.000 2.295 248 W HA 0.003 4.662 4.660 -0.001 0.000 0.335 248 W C 0.109 176.525 176.519 -0.171 0.000 1.351 248 W CA 0.434 57.470 57.345 -0.514 0.000 1.273 248 W CB 0.443 29.727 29.460 -0.294 0.000 1.214 248 W HN -0.114 nan 8.180 nan 0.000 0.563 249 N N 3.980 122.186 118.700 -0.822 0.000 2.167 249 N HA 0.084 4.823 4.740 -0.001 0.000 0.234 249 N C 0.415 175.411 175.510 -0.857 0.000 1.312 249 N CA -0.075 52.590 53.050 -0.640 0.000 0.861 249 N CB 1.088 39.364 38.487 -0.352 0.000 1.217 249 N HN 0.439 nan 8.380 nan 0.000 0.504 250 G N 0.331 108.077 108.800 -1.758 0.000 2.557 250 G HA2 0.319 4.279 3.960 -0.001 0.000 0.292 250 G HA3 0.319 4.279 3.960 -0.001 0.000 0.292 250 G C -0.054 174.653 174.900 -0.321 0.000 1.237 250 G CA -0.187 44.234 45.100 -1.133 0.000 0.978 250 G HN 0.080 nan 8.290 nan 0.000 0.498 251 Q N -0.728 119.053 119.800 -0.032 0.000 2.340 251 Q HA 0.460 4.799 4.340 -0.001 0.000 0.249 251 Q C -0.324 176.024 176.000 0.579 0.000 0.957 251 Q CA 0.414 56.350 55.803 0.222 0.000 0.882 251 Q CB 1.144 29.914 28.738 0.054 0.000 1.235 251 Q HN 0.407 nan 8.270 nan 0.000 0.439 252 T N 1.700 116.682 114.554 0.715 0.000 2.909 252 T HA 0.610 4.959 4.350 -0.001 0.000 0.299 252 T C -1.624 173.448 174.700 0.620 0.000 1.073 252 T CA -0.573 61.932 62.100 0.676 0.000 0.999 252 T CB 0.833 69.994 68.868 0.489 0.000 1.098 252 T HN 0.422 nan 8.240 nan 0.000 0.477 253 F N 2.753 122.856 119.950 0.254 0.000 2.574 253 F HA 0.750 5.276 4.527 -0.001 0.000 0.313 253 F C -1.088 174.675 175.800 -0.061 0.000 1.130 253 F CA -0.991 56.983 58.000 -0.044 0.000 0.936 253 F CB 1.736 40.596 39.000 -0.233 0.000 1.219 253 F HN 0.529 nan 8.300 nan 0.000 0.445 254 M N 5.494 124.638 119.600 -0.760 0.000 2.465 254 M HA 0.849 5.329 4.480 -0.001 0.000 0.316 254 M C -1.848 174.020 176.300 -0.719 0.000 1.121 254 M CA -0.541 54.435 55.300 -0.539 0.000 0.934 254 M CB 1.899 34.255 32.600 -0.407 0.000 1.692 254 M HN 0.790 nan 8.290 nan 0.000 0.444 255 A N 5.626 128.227 122.820 -0.364 0.000 2.398 255 A HA 0.780 5.100 4.320 -0.001 0.000 0.301 255 A C -1.481 175.979 177.584 -0.207 0.000 1.041 255 A CA -0.662 51.228 52.037 -0.245 0.000 0.711 255 A CB 1.085 20.080 19.000 -0.009 0.000 1.240 255 A HN 0.870 nan 8.150 nan 0.000 0.420 256 I N 2.041 122.483 120.570 -0.214 0.000 2.406 256 I HA 0.455 4.625 4.170 -0.001 0.000 0.290 256 I C 0.839 176.857 176.117 -0.166 0.000 0.999 256 I CA -0.708 60.467 61.300 -0.207 0.000 1.124 256 I CB 2.256 40.108 38.000 -0.245 0.000 1.289 256 I HN 0.755 nan 8.210 nan 0.000 0.441 257 G N 6.385 115.088 108.800 -0.161 0.000 2.448 257 G HA2 0.210 4.170 3.960 -0.001 0.000 0.309 257 G HA3 0.210 4.170 3.960 -0.001 0.000 0.309 257 G C 0.938 175.758 174.900 -0.133 0.000 1.027 257 G CA -0.453 44.551 45.100 -0.159 0.000 1.104 257 G HN 0.491 nan 8.290 nan 0.000 0.428 258 M N 1.745 121.267 119.600 -0.131 0.000 2.202 258 M HA -0.049 4.431 4.480 -0.001 0.000 0.262 258 M C 2.103 178.365 176.300 -0.063 0.000 1.063 258 M CA 1.339 56.587 55.300 -0.087 0.000 1.097 258 M CB -0.556 31.996 32.600 -0.079 0.000 1.382 258 M HN 0.462 nan 8.290 nan 0.000 0.413 259 K N -0.086 120.272 120.400 -0.070 0.000 2.487 259 K HA -0.013 4.306 4.320 -0.001 0.000 0.192 259 K C 0.095 176.693 176.600 -0.003 0.000 1.027 259 K CA -0.133 56.134 56.287 -0.033 0.000 1.054 259 K CB -0.107 32.373 32.500 -0.034 0.000 0.824 259 K HN 0.162 nan 8.250 nan 0.000 0.510 260 D N 1.856 122.246 120.400 -0.017 0.000 2.371 260 D HA -0.002 4.638 4.640 -0.001 0.000 0.256 260 D C 0.337 176.639 176.300 0.004 0.000 1.193 260 D CA 0.398 54.400 54.000 0.004 0.000 0.881 260 D CB 0.920 41.702 40.800 -0.030 0.000 1.143 260 D HN -0.073 nan 8.370 nan 0.000 0.473 261 K N 2.807 123.237 120.400 0.050 0.000 2.444 261 K HA 0.038 4.358 4.320 -0.001 0.000 0.193 261 K C 0.888 177.505 176.600 0.028 0.000 1.024 261 K CA 0.178 56.507 56.287 0.069 0.000 1.077 261 K CB 0.502 33.095 32.500 0.155 0.000 0.833 261 K HN 0.339 nan 8.250 nan 0.000 0.517 262 L N -0.553 120.611 121.223 -0.099 0.000 2.379 262 L HA 0.115 4.454 4.340 -0.001 0.000 0.190 262 L C 0.985 177.632 176.870 -0.372 0.000 1.111 262 L CA 1.013 55.719 54.840 -0.224 0.000 0.820 262 L CB 0.111 41.837 42.059 -0.555 0.000 1.046 262 L HN -0.023 nan 8.230 nan 0.000 0.485 263 L N -0.203 120.823 121.223 -0.327 0.000 3.096 263 L HA 0.437 4.776 4.340 -0.001 0.000 0.272 263 L C 0.673 177.412 176.870 -0.218 0.000 1.311 263 L CA -0.482 54.140 54.840 -0.362 0.000 0.943 263 L CB -0.156 41.670 42.059 -0.388 0.000 1.348 263 L HN 0.181 nan 8.230 nan 0.000 0.562 264 G N 0.496 109.210 108.800 -0.143 0.000 2.546 264 G HA2 0.193 4.152 3.960 -0.001 0.000 0.239 264 G HA3 0.193 4.152 3.960 -0.001 0.000 0.239 264 G C -1.615 173.238 174.900 -0.079 0.000 1.476 264 G CA -0.590 44.448 45.100 -0.104 0.000 1.064 264 G HN 0.073 nan 8.290 nan 0.000 0.561 265 P HA -0.136 nan 4.420 nan 0.000 0.218 265 P C 1.082 178.480 177.300 0.163 0.000 1.152 265 P CA 1.564 64.728 63.100 0.107 0.000 0.857 265 P CB 0.099 31.918 31.700 0.199 0.000 0.787 266 D N -1.536 118.915 120.400 0.085 0.000 2.149 266 D HA -0.102 4.537 4.640 -0.001 0.000 0.198 266 D C 1.822 178.183 176.300 0.102 0.000 0.990 266 D CA 1.068 55.119 54.000 0.085 0.000 0.839 266 D CB -0.446 40.393 40.800 0.064 0.000 0.948 266 D HN 0.072 nan 8.370 nan 0.000 0.460 267 V N 0.087 120.038 119.914 0.062 0.000 2.795 267 V HA -0.027 4.093 4.120 -0.001 0.000 0.243 267 V C 2.214 178.353 176.094 0.075 0.000 1.069 267 V CA 0.489 62.858 62.300 0.116 0.000 1.089 267 V CB -0.006 31.767 31.823 -0.083 0.000 0.756 267 V HN 0.125 nan 8.190 nan 0.000 0.471 268 M N -0.791 118.768 119.600 -0.069 0.000 2.175 268 M HA -0.124 4.356 4.480 -0.001 0.000 0.264 268 M C 2.244 178.432 176.300 -0.187 0.000 1.063 268 M CA 1.933 57.119 55.300 -0.189 0.000 1.119 268 M CB -0.963 31.448 32.600 -0.314 0.000 1.377 268 M HN 0.380 nan 8.290 nan 0.000 0.415 269 Y N -0.172 120.112 120.300 -0.026 0.000 2.263 269 Y HA -0.077 4.473 4.550 -0.001 0.000 0.292 269 Y C -0.289 175.614 175.900 0.005 0.000 1.130 269 Y CA 1.334 59.420 58.100 -0.023 0.000 1.179 269 Y CB -2.122 36.321 38.460 -0.028 0.000 0.998 269 Y HN 0.235 nan 8.280 nan 0.000 0.532 270 P HA -0.174 nan 4.420 nan 0.000 0.218 270 P C 1.692 179.093 177.300 0.170 0.000 1.149 270 P CA 1.385 64.560 63.100 0.126 0.000 0.817 270 P CB 0.007 31.750 31.700 0.071 0.000 0.785 271 M N 0.323 120.040 119.600 0.194 0.000 2.067 271 M HA -0.153 4.326 4.480 -0.001 0.000 0.260 271 M C 2.064 178.356 176.300 -0.013 0.000 1.069 271 M CA 1.812 57.166 55.300 0.090 0.000 1.117 271 M CB -1.073 31.471 32.600 -0.093 0.000 1.334 271 M HN -0.272 nan 8.290 nan 0.000 0.407 272 K N -0.444 119.926 120.400 -0.049 0.000 2.113 272 K HA -0.194 4.126 4.320 -0.001 0.000 0.208 272 K C 1.681 178.295 176.600 0.022 0.000 1.047 272 K CA 1.841 58.097 56.287 -0.051 0.000 0.928 272 K CB -0.344 32.115 32.500 -0.069 0.000 0.716 272 K HN 0.365 nan 8.250 nan 0.000 0.446 273 A N 1.111 123.967 122.820 0.060 0.000 1.968 273 A HA -0.002 4.318 4.320 -0.001 0.000 0.217 273 A C 2.079 179.710 177.584 0.078 0.000 1.169 273 A CA 0.908 52.986 52.037 0.070 0.000 0.638 273 A CB -0.344 18.696 19.000 0.067 0.000 0.812 273 A HN 0.337 nan 8.150 nan 0.000 0.446 274 L N -0.428 120.847 121.223 0.086 0.000 2.217 274 L HA 0.065 4.404 4.340 -0.001 0.000 0.211 274 L C 0.197 177.156 176.870 0.148 0.000 1.107 274 L CA 0.362 55.272 54.840 0.118 0.000 0.783 274 L CB -0.306 41.842 42.059 0.148 0.000 0.919 274 L HN 0.263 nan 8.230 nan 0.000 0.442 275 I N 1.084 121.713 120.570 0.097 0.000 2.308 275 I HA 0.022 4.192 4.170 -0.001 0.000 0.293 275 I C 0.230 176.482 176.117 0.225 0.000 1.078 275 I CA -0.465 60.922 61.300 0.145 0.000 1.292 275 I CB 0.286 38.250 38.000 -0.060 0.000 1.423 275 I HN 0.071 nan 8.210 nan 0.000 0.493 276 N N 5.200 124.086 118.700 0.309 0.000 2.359 276 N HA 0.062 4.802 4.740 -0.001 0.000 0.261 276 N C 1.139 176.837 175.510 0.313 0.000 1.267 276 N CA 1.691 54.898 53.050 0.263 0.000 0.864 276 N CB 0.582 39.202 38.487 0.221 0.000 1.063 276 N HN 0.847 nan 8.380 nan 0.000 0.474 277 G N 2.222 111.142 108.800 0.201 0.000 2.205 277 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.261 277 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.261 277 G C 0.558 175.588 174.900 0.217 0.000 0.980 277 G CA 0.236 45.452 45.100 0.194 0.000 0.632 277 G HN 0.895 nan 8.290 nan 0.000 0.533 278 C N 3.778 123.200 119.300 0.203 0.000 2.592 278 C HA 0.523 4.983 4.460 -0.001 0.000 0.408 278 C C -0.299 174.740 174.990 0.082 0.000 1.436 278 C CA -0.731 58.369 59.018 0.136 0.000 1.595 278 C CB -0.149 27.620 27.740 0.048 0.000 2.487 278 C HN 0.498 nan 8.230 nan 0.000 0.610 279 P HA 0.216 nan 4.420 nan 0.000 0.289 279 P C -0.741 176.518 177.300 -0.068 0.000 1.299 279 P CA -0.412 62.702 63.100 0.024 0.000 0.766 279 P CB 0.254 31.975 31.700 0.035 0.000 1.226 280 E N 0.902 121.069 120.200 -0.056 0.000 2.493 280 E HA 0.044 4.393 4.350 -0.001 0.000 0.255 280 E C -1.731 174.751 176.600 -0.196 0.000 0.999 280 E CA -1.343 55.018 56.400 -0.066 0.000 0.934 280 E CB -0.342 29.345 29.700 -0.022 0.000 0.940 280 E HN 0.219 nan 8.360 nan 0.000 0.473 281 P HA -0.027 nan 4.420 nan 0.000 0.269 281 P C -0.754 176.355 177.300 -0.318 0.000 1.215 281 P CA -0.231 62.645 63.100 -0.374 0.000 0.780 281 P CB 0.445 31.895 31.700 -0.415 0.000 0.898 282 L N 2.218 123.195 121.223 -0.410 0.000 2.278 282 L HA 0.224 4.564 4.340 -0.001 0.000 0.287 282 L C 0.052 176.821 176.870 -0.168 0.000 1.072 282 L CA 0.192 54.898 54.840 -0.224 0.000 0.819 282 L CB 0.013 41.989 42.059 -0.139 0.000 1.176 282 L HN 0.270 nan 8.230 nan 0.000 0.435 283 E N 6.589 126.725 120.200 -0.107 0.000 2.081 283 E HA 0.283 4.633 4.350 -0.001 0.000 0.281 283 E C -0.778 175.774 176.600 -0.081 0.000 0.986 283 E CA -0.127 56.215 56.400 -0.095 0.000 0.796 283 E CB 1.023 30.691 29.700 -0.054 0.000 1.085 283 E HN 0.571 nan 8.360 nan 0.000 0.398 284 I N 3.323 123.826 120.570 -0.111 0.000 2.282 284 I HA 0.113 4.283 4.170 -0.001 0.000 0.290 284 I C 1.351 177.350 176.117 -0.197 0.000 1.090 284 I CA -0.226 60.989 61.300 -0.142 0.000 1.231 284 I CB 1.050 38.949 38.000 -0.168 0.000 1.434 284 I HN 0.627 nan 8.210 nan 0.000 0.487 285 A N 4.817 127.551 122.820 -0.144 0.000 1.884 285 A HA -0.220 4.099 4.320 -0.001 0.000 0.219 285 A C 1.758 179.229 177.584 -0.187 0.000 1.197 285 A CA 1.925 53.885 52.037 -0.127 0.000 0.637 285 A CB -0.301 18.657 19.000 -0.070 0.000 0.827 285 A HN 0.694 nan 8.150 nan 0.000 0.450 286 D N -0.042 120.195 120.400 -0.271 0.000 2.348 286 D HA 0.224 4.863 4.640 -0.001 0.000 0.216 286 D C 0.882 176.792 176.300 -0.650 0.000 0.970 286 D CA 0.921 54.726 54.000 -0.325 0.000 0.889 286 D CB -0.363 40.356 40.800 -0.133 0.000 0.912 286 D HN 0.468 nan 8.370 nan 0.000 0.524 287 A N 0.422 122.712 122.820 -0.882 0.000 2.354 287 A HA 0.571 4.890 4.320 -0.001 0.000 0.269 287 A C 0.992 178.429 177.584 -0.245 0.000 1.109 287 A CA 0.047 51.623 52.037 -0.767 0.000 0.800 287 A CB 0.882 19.497 19.000 -0.642 0.000 1.045 287 A HN 0.167 nan 8.150 nan 0.000 0.489 288 G N -0.652 108.118 108.800 -0.049 0.000 3.075 288 G HA2 0.312 4.271 3.960 -0.001 0.000 0.156 288 G HA3 0.312 4.271 3.960 -0.001 0.000 0.156 288 G C 0.801 175.707 174.900 0.010 0.000 1.403 288 G CA 0.579 45.699 45.100 0.034 0.000 1.033 288 G HN 0.901 nan 8.290 nan 0.000 0.589 289 H N -0.760 118.233 119.070 -0.129 0.000 2.428 289 H HA 0.144 4.699 4.556 -0.001 0.000 0.296 289 H C 0.370 175.451 175.328 -0.413 0.000 1.062 289 H CA 0.615 56.435 56.048 -0.379 0.000 1.350 289 H CB -0.144 29.241 29.762 -0.628 0.000 1.403 289 H HN 0.111 nan 8.280 nan 0.000 0.533 290 F N 0.890 120.909 119.950 0.115 0.000 2.541 290 F HA 0.177 4.704 4.527 0.000 0.000 0.351 290 F C 1.093 176.941 175.800 0.079 0.000 1.209 290 F CA -0.415 57.619 58.000 0.057 0.000 1.277 290 F CB 0.257 39.354 39.000 0.161 0.000 1.632 290 F HN -0.058 nan 8.300 nan 0.000 0.619 291 V N 0.856 120.822 119.914 0.086 0.000 2.490 291 V HA -0.309 3.810 4.120 -0.001 0.000 0.250 291 V C 2.003 178.206 176.094 0.180 0.000 1.061 291 V CA 1.728 64.090 62.300 0.104 0.000 1.064 291 V CB -0.665 31.155 31.823 -0.005 0.000 0.670 291 V HN 0.541 nan 8.190 nan 0.000 0.461 292 Q N 0.033 119.895 119.800 0.104 0.000 2.297 292 Q HA -0.181 4.159 4.340 -0.001 0.000 0.208 292 Q C 2.042 178.087 176.000 0.075 0.000 0.981 292 Q CA 1.173 56.998 55.803 0.037 0.000 0.876 292 Q CB -0.299 28.330 28.738 -0.181 0.000 0.921 292 Q HN 0.582 nan 8.270 nan 0.000 0.446 293 E N -0.819 119.485 120.200 0.173 0.000 2.478 293 E HA -0.056 4.293 4.350 -0.001 0.000 0.198 293 E C -0.094 176.460 176.600 -0.077 0.000 1.046 293 E CA 0.590 57.046 56.400 0.094 0.000 0.870 293 E CB 0.207 30.015 29.700 0.181 0.000 0.818 293 E HN 0.384 nan 8.360 nan 0.000 0.527 294 F N -0.770 119.202 119.950 0.036 0.000 2.835 294 F HA 0.305 4.832 4.527 -0.000 0.000 0.342 294 F C 1.688 177.494 175.800 0.009 0.000 1.202 294 F CA -0.372 57.642 58.000 0.024 0.000 1.240 294 F CB 0.883 39.902 39.000 0.031 0.000 1.005 294 F HN -0.080 nan 8.300 nan 0.000 0.507 295 G N -0.356 108.504 108.800 0.100 0.000 2.484 295 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.218 295 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.218 295 G C 1.521 176.402 174.900 -0.031 0.000 1.130 295 G CA 0.560 45.687 45.100 0.046 0.000 0.784 295 G HN 0.444 nan 8.290 nan 0.000 0.543 296 E N 0.326 120.493 120.200 -0.054 0.000 2.077 296 E HA -0.246 4.104 4.350 -0.001 0.000 0.193 296 E C 2.323 178.887 176.600 -0.060 0.000 0.989 296 E CA 1.375 57.717 56.400 -0.097 0.000 0.800 296 E CB -0.214 29.438 29.700 -0.082 0.000 0.746 296 E HN 0.633 nan 8.360 nan 0.000 0.452 297 Q N 0.314 120.118 119.800 0.007 0.000 2.084 297 Q HA -0.148 4.192 4.340 -0.001 0.000 0.202 297 Q C 2.149 178.174 176.000 0.042 0.000 0.978 297 Q CA 1.850 57.675 55.803 0.037 0.000 0.844 297 Q CB 0.041 28.835 28.738 0.093 0.000 0.898 297 Q HN 0.242 nan 8.270 nan 0.000 0.426 298 V N 1.405 121.364 119.914 0.075 0.000 2.261 298 V HA -0.269 3.850 4.120 -0.001 0.000 0.246 298 V C 2.529 178.632 176.094 0.014 0.000 1.047 298 V CA 1.844 64.222 62.300 0.130 0.000 1.015 298 V CB -1.267 30.664 31.823 0.179 0.000 0.642 298 V HN 0.570 nan 8.190 nan 0.000 0.446 299 A N 0.033 122.829 122.820 -0.041 0.000 1.865 299 A HA -0.250 4.070 4.320 -0.001 0.000 0.217 299 A C 2.387 179.926 177.584 -0.076 0.000 1.191 299 A CA 2.058 54.027 52.037 -0.112 0.000 0.623 299 A CB -0.548 18.093 19.000 -0.599 0.000 0.826 299 A HN 0.506 nan 8.150 nan 0.000 0.444 300 R N -0.652 119.782 120.500 -0.111 0.000 2.073 300 R HA -0.113 4.226 4.340 -0.001 0.000 0.234 300 R C 2.100 178.327 176.300 -0.121 0.000 1.134 300 R CA 1.405 57.454 56.100 -0.085 0.000 0.952 300 R CB -0.373 29.891 30.300 -0.061 0.000 0.850 300 R HN 0.514 nan 8.270 nan 0.000 0.433 301 E N 0.588 120.691 120.200 -0.162 0.000 2.110 301 E HA -0.130 4.220 4.350 -0.001 0.000 0.193 301 E C 1.958 178.156 176.600 -0.670 0.000 0.988 301 E CA 1.202 57.457 56.400 -0.240 0.000 0.804 301 E CB -0.165 29.502 29.700 -0.054 0.000 0.745 301 E HN 0.336 nan 8.360 nan 0.000 0.458 302 A N 1.068 123.283 122.820 -1.008 0.000 1.930 302 A HA -0.107 4.212 4.320 -0.001 0.000 0.217 302 A C 2.355 179.464 177.584 -0.791 0.000 1.175 302 A CA 0.885 52.052 52.037 -1.449 0.000 0.627 302 A CB -0.564 17.892 19.000 -0.908 0.000 0.815 302 A HN 0.159 nan 8.150 nan 0.000 0.443 303 L N -0.752 120.316 121.223 -0.258 0.000 2.056 303 L HA -0.171 4.168 4.340 -0.001 0.000 0.207 303 L C 2.550 179.424 176.870 0.007 0.000 1.078 303 L CA 1.560 56.414 54.840 0.024 0.000 0.749 303 L CB -0.427 41.692 42.059 0.100 0.000 0.901 303 L HN 0.338 nan 8.230 nan 0.000 0.433 304 K N -0.865 119.502 120.400 -0.056 0.000 2.063 304 K HA -0.255 4.065 4.320 -0.001 0.000 0.208 304 K C 2.123 178.743 176.600 0.034 0.000 1.048 304 K CA 1.702 57.989 56.287 -0.001 0.000 0.928 304 K CB -0.342 32.157 32.500 -0.003 0.000 0.713 304 K HN 0.279 nan 8.250 nan 0.000 0.442 305 H N 0.070 119.063 119.070 -0.128 0.000 2.357 305 H HA -0.093 4.462 4.556 -0.001 0.000 0.301 305 H C 1.665 177.066 175.328 0.121 0.000 1.082 305 H CA 1.603 57.633 56.048 -0.030 0.000 1.342 305 H CB -0.018 29.701 29.762 -0.071 0.000 1.389 305 H HN 0.043 nan 8.280 nan 0.000 0.511 306 F N 0.417 120.386 119.950 0.030 0.000 2.171 306 F HA -0.005 4.522 4.527 -0.001 0.000 0.300 306 F C 2.727 178.504 175.800 -0.038 0.000 1.090 306 F CA 0.978 58.973 58.000 -0.008 0.000 1.293 306 F CB -1.304 37.734 39.000 0.063 0.000 1.013 306 F HN 0.362 nan 8.300 nan 0.000 0.486 307 A N 0.482 123.409 122.820 0.179 0.000 1.873 307 A HA -0.193 4.127 4.320 -0.001 0.000 0.215 307 A C 2.090 179.698 177.584 0.041 0.000 1.186 307 A CA 1.505 53.598 52.037 0.093 0.000 0.616 307 A CB -0.983 18.063 19.000 0.078 0.000 0.823 307 A HN 0.507 nan 8.150 nan 0.000 0.442 308 E N 0.252 120.463 120.200 0.019 0.000 2.463 308 E HA -0.138 4.212 4.350 -0.001 0.000 0.201 308 E C 1.058 177.638 176.600 -0.034 0.000 1.045 308 E CA 1.495 57.892 56.400 -0.004 0.000 0.872 308 E CB -0.516 29.187 29.700 0.006 0.000 0.797 308 E HN 0.616 nan 8.360 nan 0.000 0.538 309 T N -2.594 111.931 114.554 -0.048 0.000 3.040 309 T HA 0.133 4.482 4.350 -0.001 0.000 0.266 309 T C 0.536 175.221 174.700 -0.025 0.000 1.005 309 T CA -0.520 61.548 62.100 -0.052 0.000 0.906 309 T CB 0.406 69.212 68.868 -0.103 0.000 1.082 309 T HN 0.190 nan 8.240 nan 0.000 0.531 310 E N 0.000 120.195 120.200 -0.008 0.000 2.725 310 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 310 E CA 0.000 56.392 56.400 -0.014 0.000 0.976 310 E CB 0.000 29.702 29.700 0.003 0.000 0.812 310 E HN 0.000 nan 8.360 nan 0.000 0.440