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 1unh_1_A DATA FIRST_RESID 2 DATA SEQUENCE QKYEKLEKIX XXXYGTVFKA KNRXXHEIVA LKRVRLDXXX XGVPSSALRE DATA SEQUENCE ICLLKELKHK NIVRLHDVLH SDKKLTLVFE FCDQDLKKYF DSCNGDLDPE DATA SEQUENCE IVKSFLFQLL KGLGFCHSRN VLHRDLKPQN LLINRNGELK LANFGLARAF DATA SEQUENCE GIPVRCYSAE VVTLWYRPPD VLFGAKLYST SIDMWSAGCI FAELANAGRP DATA SEQUENCE LFPGNDVDDQ LKRIFRLLGT PTEEQWPSMT KLPDYKPYPM YPATTSLVNV DATA SEQUENCE VPKLNATGRD LLQNLLKCNP VQRISAEEAL QHPYFSD 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.024 176.000 0.040 0.000 1.003 2 Q CA 0.000 55.861 55.803 0.096 0.000 1.022 2 Q CB 0.000 28.759 28.738 0.035 0.000 1.108 3 K N 0.142 120.534 120.400 -0.012 0.000 2.537 3 K HA 0.240 4.562 4.320 0.002 0.000 0.206 3 K C -0.995 175.404 176.600 -0.336 0.000 1.041 3 K CA 0.019 56.198 56.287 -0.179 0.000 1.090 3 K CB 0.805 33.163 32.500 -0.236 0.000 0.833 3 K HN 0.079 nan 8.250 nan 0.000 0.493 4 Y N 1.505 121.808 120.300 0.006 0.000 2.356 4 Y HA 0.179 4.730 4.550 0.002 0.000 0.334 4 Y C 0.177 176.075 175.900 -0.003 0.000 0.958 4 Y CA -0.997 57.111 58.100 0.012 0.000 1.196 4 Y CB 0.977 39.450 38.460 0.022 0.000 1.137 4 Y HN 0.017 nan 8.280 nan 0.000 0.485 5 E N 4.901 125.159 120.200 0.098 0.000 2.292 5 E HA 0.033 4.385 4.350 0.002 0.000 0.265 5 E C -0.526 176.114 176.600 0.068 0.000 1.093 5 E CA -0.383 56.051 56.400 0.057 0.000 0.922 5 E CB 0.417 30.134 29.700 0.029 0.000 1.001 5 E HN 0.560 nan 8.360 nan 0.000 0.444 6 K N 3.349 123.772 120.400 0.039 0.000 2.258 6 K HA 0.401 4.722 4.320 0.002 0.000 0.264 6 K C -0.166 176.451 176.600 0.028 0.000 1.007 6 K CA -0.311 55.990 56.287 0.022 0.000 0.941 6 K CB 0.983 33.459 32.500 -0.040 0.000 0.966 6 K HN 0.312 nan 8.250 nan 0.000 0.480 7 L N -0.628 120.626 121.223 0.051 0.000 2.363 7 L HA 0.237 4.578 4.340 0.002 0.000 0.239 7 L C -0.534 176.401 176.870 0.108 0.000 1.172 7 L CA -1.397 53.474 54.840 0.052 0.000 1.126 7 L CB 0.647 42.714 42.059 0.013 0.000 1.616 7 L HN 0.878 nan 8.230 nan 0.000 0.457 8 E N 1.715 121.964 120.200 0.082 0.000 2.829 8 E HA -0.125 4.226 4.350 0.002 0.000 0.264 8 E C -0.999 175.699 176.600 0.163 0.000 0.922 8 E CA 0.360 56.820 56.400 0.101 0.000 0.960 8 E CB 0.038 29.773 29.700 0.058 0.000 0.918 8 E HN 0.334 nan 8.360 nan 0.000 0.497 9 K N 5.557 126.062 120.400 0.174 0.000 2.111 9 K HA 0.193 4.514 4.320 0.002 0.000 0.249 9 K C 0.455 176.968 176.600 -0.144 0.000 1.157 9 K CA -0.301 56.029 56.287 0.071 0.000 1.048 9 K CB -0.333 32.258 32.500 0.151 0.000 1.498 9 K HN 0.462 nan 8.250 nan 0.000 0.344 16 G N 0.260 108.972 108.800 -0.148 0.000 3.166 16 G HA2 0.508 4.469 3.960 0.002 0.000 0.267 16 G HA3 0.508 4.469 3.960 0.002 0.000 0.267 16 G C -1.348 173.525 174.900 -0.045 0.000 1.256 16 G CA -0.472 44.627 45.100 -0.003 0.000 0.859 16 G HN 0.317 nan 8.290 nan 0.000 0.590 17 T N -0.368 114.202 114.554 0.027 0.000 2.881 17 T HA 0.493 4.844 4.350 0.002 0.000 0.291 17 T C -0.782 173.865 174.700 -0.089 0.000 0.990 17 T CA -0.409 61.653 62.100 -0.063 0.000 0.976 17 T CB 0.895 69.750 68.868 -0.021 0.000 0.970 17 T HN 0.562 nan 8.240 nan 0.000 0.438 18 V N 6.400 126.166 119.914 -0.246 0.000 2.432 18 V HA 0.535 4.656 4.120 0.002 0.000 0.271 18 V C -0.482 175.420 176.094 -0.320 0.000 1.046 18 V CA -0.452 61.758 62.300 -0.149 0.000 0.945 18 V CB -0.258 31.487 31.823 -0.131 0.000 0.992 18 V HN 0.768 nan 8.190 nan 0.000 0.471 19 F N 2.704 122.680 119.950 0.043 0.000 2.508 19 F HA 0.539 5.067 4.527 0.002 0.000 0.325 19 F C 0.318 176.153 175.800 0.059 0.000 1.090 19 F CA -0.953 57.074 58.000 0.045 0.000 0.945 19 F CB 1.827 40.846 39.000 0.033 0.000 1.156 19 F HN 0.334 nan 8.300 nan 0.000 0.463 20 K N 1.788 122.313 120.400 0.209 0.000 2.270 20 K HA 0.750 5.071 4.320 0.002 0.000 0.276 20 K C -0.732 175.908 176.600 0.068 0.000 1.023 20 K CA -0.090 56.238 56.287 0.069 0.000 0.955 20 K CB 0.746 33.210 32.500 -0.060 0.000 0.975 20 K HN 0.854 nan 8.250 nan 0.000 0.471 21 A N 3.220 126.045 122.820 0.008 0.000 2.557 21 A HA 0.596 4.918 4.320 0.002 0.000 0.292 21 A C -1.654 175.952 177.584 0.037 0.000 1.139 21 A CA -0.777 51.289 52.037 0.049 0.000 0.665 21 A CB 1.536 20.597 19.000 0.101 0.000 1.285 21 A HN 0.655 nan 8.150 nan 0.000 0.433 22 K N 0.355 120.812 120.400 0.095 0.000 2.527 22 K HA 0.378 4.699 4.320 0.002 0.000 0.260 22 K C -1.373 175.315 176.600 0.146 0.000 0.937 22 K CA -0.605 55.737 56.287 0.091 0.000 0.826 22 K CB 1.582 34.103 32.500 0.035 0.000 1.359 22 K HN 1.017 nan 8.250 nan 0.000 0.434 23 N N 2.246 121.031 118.700 0.142 0.000 2.471 23 N HA 0.478 5.219 4.740 0.002 0.000 0.288 23 N C -0.828 174.737 175.510 0.093 0.000 1.220 23 N CA -0.652 52.426 53.050 0.047 0.000 0.893 23 N CB 1.836 40.249 38.487 -0.122 0.000 1.256 23 N HN 0.478 nan 8.380 nan 0.000 0.534 28 E N 1.545 121.639 120.200 -0.178 0.000 2.452 28 E HA 0.092 4.443 4.350 0.002 0.000 0.261 28 E C -0.232 176.379 176.600 0.018 0.000 0.987 28 E CA 0.086 56.430 56.400 -0.094 0.000 0.926 28 E CB 0.539 30.151 29.700 -0.146 0.000 0.934 28 E HN 0.193 nan 8.360 nan 0.000 0.452 29 I N 4.084 124.665 120.570 0.018 0.000 2.499 29 I HA 0.254 4.425 4.170 0.002 0.000 0.296 29 I C 0.226 176.390 176.117 0.078 0.000 0.992 29 I CA -0.536 60.753 61.300 -0.018 0.000 1.297 29 I CB 1.328 39.226 38.000 -0.171 0.000 1.410 29 I HN 0.322 nan 8.210 nan 0.000 0.507 30 V N 2.019 121.978 119.914 0.076 0.000 3.202 30 V HA 0.921 5.043 4.120 0.002 0.000 0.306 30 V C -0.867 175.346 176.094 0.198 0.000 1.283 30 V CA -0.869 61.551 62.300 0.201 0.000 1.065 30 V CB 1.738 33.686 31.823 0.210 0.000 1.079 30 V HN 0.777 nan 8.190 nan 0.000 0.448 31 A N 1.741 124.715 122.820 0.257 0.000 2.318 31 A HA 0.891 5.213 4.320 0.002 0.000 0.317 31 A C -0.771 176.944 177.584 0.219 0.000 1.159 31 A CA -0.706 51.483 52.037 0.254 0.000 0.799 31 A CB 0.873 20.031 19.000 0.263 0.000 1.194 31 A HN 1.005 nan 8.150 nan 0.000 0.479 32 L N 1.792 123.134 121.223 0.200 0.000 2.309 32 L HA 0.531 4.872 4.340 0.002 0.000 0.282 32 L C 0.364 177.394 176.870 0.267 0.000 1.036 32 L CA -0.500 54.446 54.840 0.177 0.000 0.806 32 L CB 1.526 43.636 42.059 0.085 0.000 1.220 32 L HN 0.694 nan 8.230 nan 0.000 0.429 33 K N 3.846 124.406 120.400 0.267 0.000 2.389 33 K HA 0.419 4.740 4.320 0.002 0.000 0.261 33 K C -0.804 175.931 176.600 0.224 0.000 1.014 33 K CA -0.620 55.817 56.287 0.250 0.000 0.920 33 K CB 0.858 33.535 32.500 0.295 0.000 1.149 33 K HN 0.576 nan 8.250 nan 0.000 0.444 34 R N 2.315 122.960 120.500 0.241 0.000 2.368 34 R HA 0.448 4.789 4.340 0.002 0.000 0.302 34 R C -0.892 175.530 176.300 0.204 0.000 1.002 34 R CA -0.773 55.441 56.100 0.190 0.000 0.929 34 R CB 1.774 32.164 30.300 0.151 0.000 1.073 34 R HN 0.220 nan 8.270 nan 0.000 0.464 35 V N 4.269 124.289 119.914 0.177 0.000 2.569 35 V HA 0.306 4.427 4.120 0.002 0.000 0.301 35 V C -0.239 175.930 176.094 0.126 0.000 1.044 35 V CA -1.021 61.391 62.300 0.188 0.000 0.874 35 V CB 1.838 33.784 31.823 0.204 0.000 1.002 35 V HN 0.637 nan 8.190 nan 0.000 0.424 36 R N 4.188 124.755 120.500 0.111 0.000 2.438 36 R HA 0.413 4.754 4.340 0.002 0.000 0.287 36 R C 0.054 176.391 176.300 0.062 0.000 1.077 36 R CA -0.239 55.911 56.100 0.082 0.000 1.034 36 R CB 0.893 31.238 30.300 0.074 0.000 0.993 36 R HN 0.641 nan 8.270 nan 0.000 0.459 37 L N 3.096 124.355 121.223 0.060 0.000 2.912 37 L HA 0.177 4.518 4.340 0.002 0.000 0.240 37 L C 0.116 177.009 176.870 0.038 0.000 1.262 37 L CA -0.101 54.766 54.840 0.045 0.000 1.058 37 L CB -0.385 41.713 42.059 0.064 0.000 1.383 37 L HN 0.637 nan 8.230 nan 0.000 0.512 44 V N 1.024 120.900 119.914 -0.062 0.000 2.343 44 V HA -0.087 4.034 4.120 0.002 0.000 0.247 44 V C 0.487 176.443 176.094 -0.231 0.000 1.051 44 V CA 2.575 64.800 62.300 -0.125 0.000 1.036 44 V CB -0.526 31.283 31.823 -0.023 0.000 0.654 44 V HN 0.323 nan 8.190 nan 0.000 0.451 45 P HA -0.143 nan 4.420 nan 0.000 0.215 45 P C 2.101 179.314 177.300 -0.145 0.000 1.157 45 P CA 2.145 65.165 63.100 -0.134 0.000 0.868 45 P CB -0.244 31.413 31.700 -0.072 0.000 0.788 46 S N -1.028 114.605 115.700 -0.112 0.000 2.383 46 S HA -0.187 4.284 4.470 0.002 0.000 0.229 46 S C 2.249 176.780 174.600 -0.115 0.000 1.030 46 S CA 1.669 59.815 58.200 -0.089 0.000 1.002 46 S CB -1.630 61.536 63.200 -0.056 0.000 0.829 46 S HN 0.124 nan 8.310 nan 0.000 0.467 47 S N 1.954 117.549 115.700 -0.175 0.000 2.368 47 S HA 0.043 4.514 4.470 0.002 0.000 0.225 47 S C 2.091 176.509 174.600 -0.304 0.000 1.030 47 S CA 1.165 59.234 58.200 -0.218 0.000 0.999 47 S CB -0.853 62.188 63.200 -0.265 0.000 0.844 47 S HN 0.771 nan 8.310 nan 0.000 0.459 48 A N 1.254 123.784 122.820 -0.484 0.000 1.929 48 A HA 0.179 4.500 4.320 0.002 0.000 0.216 48 A C 2.199 179.731 177.584 -0.087 0.000 1.176 48 A CA 1.020 52.847 52.037 -0.350 0.000 0.628 48 A CB -0.694 18.093 19.000 -0.355 0.000 0.816 48 A HN 0.560 nan 8.150 nan 0.000 0.444 49 L N -0.951 120.214 121.223 -0.096 0.000 2.042 49 L HA -0.215 4.126 4.340 0.002 0.000 0.210 49 L C 2.800 179.656 176.870 -0.024 0.000 1.076 49 L CA 1.920 56.729 54.840 -0.052 0.000 0.749 49 L CB -0.447 41.577 42.059 -0.059 0.000 0.893 49 L HN 0.478 nan 8.230 nan 0.000 0.432 50 R N 0.366 120.852 120.500 -0.024 0.000 2.081 50 R HA -0.237 4.104 4.340 0.002 0.000 0.235 50 R C 2.256 178.581 176.300 0.042 0.000 1.131 50 R CA 1.874 57.977 56.100 0.006 0.000 0.960 50 R CB -0.175 30.128 30.300 0.005 0.000 0.856 50 R HN 0.373 nan 8.270 nan 0.000 0.436 51 E N 0.309 120.554 120.200 0.075 0.000 2.077 51 E HA -0.206 4.145 4.350 0.002 0.000 0.193 51 E C 1.919 178.575 176.600 0.094 0.000 0.989 51 E CA 1.550 58.042 56.400 0.152 0.000 0.800 51 E CB -0.095 29.772 29.700 0.279 0.000 0.746 51 E HN 0.461 nan 8.360 nan 0.000 0.452 52 I N 0.473 121.077 120.570 0.056 0.000 2.179 52 I HA -0.343 3.829 4.170 0.002 0.000 0.242 52 I C 2.652 178.757 176.117 -0.019 0.000 1.088 52 I CA 0.766 62.067 61.300 0.001 0.000 1.357 52 I CB -0.355 37.634 38.000 -0.018 0.000 1.051 52 I HN 0.334 nan 8.210 nan 0.000 0.409 53 C N 0.722 120.016 119.300 -0.010 0.000 2.413 53 C HA -0.159 4.302 4.460 0.002 0.000 0.276 53 C C 2.757 177.737 174.990 -0.017 0.000 1.248 53 C CA 0.887 59.896 59.018 -0.014 0.000 1.742 53 C CB -0.979 26.756 27.740 -0.007 0.000 2.017 53 C HN 0.433 nan 8.230 nan 0.000 0.481 54 L N -0.598 120.619 121.223 -0.011 0.000 2.044 54 L HA -0.094 4.248 4.340 0.002 0.000 0.205 54 L C 2.474 179.288 176.870 -0.093 0.000 1.075 54 L CA 0.797 55.623 54.840 -0.024 0.000 0.747 54 L CB -0.724 41.354 42.059 0.032 0.000 0.903 54 L HN 0.219 nan 8.230 nan 0.000 0.435 55 L N 0.272 121.413 121.223 -0.136 0.000 2.141 55 L HA -0.163 4.178 4.340 0.002 0.000 0.209 55 L C 2.399 179.216 176.870 -0.089 0.000 1.094 55 L CA 1.611 56.345 54.840 -0.176 0.000 0.763 55 L CB -0.888 41.087 42.059 -0.139 0.000 0.908 55 L HN 0.174 nan 8.230 nan 0.000 0.437 56 K N -0.514 119.849 120.400 -0.061 0.000 2.362 56 K HA -0.172 4.149 4.320 0.002 0.000 0.202 56 K C 1.140 177.732 176.600 -0.014 0.000 1.045 56 K CA 1.055 57.320 56.287 -0.037 0.000 0.936 56 K CB 0.117 32.599 32.500 -0.031 0.000 0.747 56 K HN 0.298 nan 8.250 nan 0.000 0.467 57 E N -0.446 119.747 120.200 -0.012 0.000 2.562 57 E HA 0.120 4.471 4.350 0.002 0.000 0.214 57 E C -0.138 176.501 176.600 0.065 0.000 0.979 57 E CA 0.167 56.576 56.400 0.015 0.000 1.002 57 E CB 0.744 30.440 29.700 -0.006 0.000 1.048 57 E HN 0.186 nan 8.360 nan 0.000 0.488 58 L N 2.405 123.665 121.223 0.062 0.000 2.435 58 L HA 0.301 4.643 4.340 0.002 0.000 0.253 58 L C -0.385 176.575 176.870 0.151 0.000 1.087 58 L CA -0.548 54.408 54.840 0.193 0.000 0.950 58 L CB 0.437 42.532 42.059 0.060 0.000 1.304 58 L HN -0.418 nan 8.230 nan 0.000 0.453 59 K N 2.819 123.312 120.400 0.154 0.000 2.263 59 K HA 0.507 4.828 4.320 0.002 0.000 0.272 59 K C -0.794 175.716 176.600 -0.150 0.000 1.033 59 K CA -0.307 55.986 56.287 0.010 0.000 0.884 59 K CB 1.438 33.944 32.500 0.010 0.000 1.107 59 K HN 0.387 nan 8.250 nan 0.000 0.460 60 H N 1.655 120.535 119.070 -0.318 0.000 3.094 60 H HA 0.046 4.603 4.556 0.002 0.000 0.346 60 H C 0.318 175.491 175.328 -0.259 0.000 1.238 60 H CA -0.278 55.470 56.048 -0.499 0.000 1.209 60 H CB 1.666 30.890 29.762 -0.896 0.000 1.911 60 H HN 0.528 nan 8.280 nan 0.000 0.540 61 K N 1.842 121.842 120.400 -0.666 0.000 2.360 61 K HA -0.028 4.293 4.320 0.002 0.000 0.201 61 K C -0.045 176.467 176.600 -0.146 0.000 1.046 61 K CA 1.277 57.361 56.287 -0.340 0.000 0.945 61 K CB 0.233 32.529 32.500 -0.339 0.000 0.750 61 K HN 0.250 nan 8.250 nan 0.000 0.464 62 N N 0.699 119.423 118.700 0.039 0.000 2.273 62 N HA 0.236 4.977 4.740 0.002 0.000 0.231 62 N C -0.728 174.844 175.510 0.103 0.000 1.134 62 N CA 0.100 53.215 53.050 0.108 0.000 0.856 62 N CB 0.656 39.228 38.487 0.142 0.000 1.068 62 N HN 0.214 nan 8.380 nan 0.000 0.510 63 I N 0.498 121.124 120.570 0.094 0.000 2.498 63 I HA 0.168 4.340 4.170 0.002 0.000 0.290 63 I C 0.156 176.298 176.117 0.041 0.000 1.032 63 I CA -0.954 60.404 61.300 0.096 0.000 1.073 63 I CB 2.953 41.020 38.000 0.111 0.000 1.251 63 I HN -0.281 nan 8.210 nan 0.000 0.426 64 V N 6.901 126.844 119.914 0.049 0.000 2.814 64 V HA -0.020 4.102 4.120 0.002 0.000 0.307 64 V C 0.506 176.637 176.094 0.062 0.000 1.089 64 V CA 0.463 62.778 62.300 0.025 0.000 1.212 64 V CB 0.704 32.507 31.823 -0.034 0.000 0.912 64 V HN 0.769 nan 8.190 nan 0.000 0.497 65 R N 4.759 125.289 120.500 0.050 0.000 2.297 65 R HA 0.461 4.803 4.340 0.002 0.000 0.308 65 R C -0.812 175.450 176.300 -0.062 0.000 1.029 65 R CA -0.778 55.323 56.100 0.001 0.000 0.929 65 R CB 1.016 31.321 30.300 0.009 0.000 1.046 65 R HN 0.705 nan 8.270 nan 0.000 0.461 66 L N 4.869 126.022 121.223 -0.116 0.000 2.260 66 L HA 0.242 4.583 4.340 0.002 0.000 0.289 66 L C 0.130 176.855 176.870 -0.241 0.000 1.057 66 L CA 0.348 54.955 54.840 -0.389 0.000 0.811 66 L CB 0.916 42.739 42.059 -0.393 0.000 1.184 66 L HN 0.804 nan 8.230 nan 0.000 0.429 67 H N 1.795 120.766 119.070 -0.165 0.000 2.399 67 H HA 0.242 4.799 4.556 0.002 0.000 0.300 67 H C -0.170 175.108 175.328 -0.082 0.000 1.048 67 H CA 0.387 56.389 56.048 -0.077 0.000 1.370 67 H CB 0.593 30.346 29.762 -0.015 0.000 1.428 67 H HN 0.572 nan 8.280 nan 0.000 0.534 68 D N -0.638 119.740 120.400 -0.037 0.000 2.622 68 D HA 0.245 4.886 4.640 0.002 0.000 0.255 68 D C -1.544 174.688 176.300 -0.113 0.000 1.246 68 D CA -0.535 53.446 54.000 -0.031 0.000 0.795 68 D CB 2.587 43.425 40.800 0.063 0.000 1.369 68 D HN -0.158 nan 8.370 nan 0.000 0.425 69 V N 2.176 122.055 119.914 -0.058 0.000 2.525 69 V HA 0.487 4.608 4.120 0.002 0.000 0.299 69 V C -0.244 175.855 176.094 0.008 0.000 1.034 69 V CA -0.629 61.638 62.300 -0.054 0.000 0.863 69 V CB 1.549 33.339 31.823 -0.056 0.000 0.999 69 V HN 0.399 nan 8.190 nan 0.000 0.423 70 L N 4.232 125.468 121.223 0.021 0.000 2.334 70 L HA 0.647 4.989 4.340 0.002 0.000 0.273 70 L C -0.418 176.531 176.870 0.131 0.000 1.013 70 L CA -0.622 54.260 54.840 0.070 0.000 0.816 70 L CB 1.961 44.057 42.059 0.061 0.000 1.278 70 L HN 0.707 nan 8.230 nan 0.000 0.431 71 H N 2.428 121.507 119.070 0.014 0.000 2.970 71 H HA 0.531 5.088 4.556 0.002 0.000 0.315 71 H C -1.584 173.754 175.328 0.015 0.000 0.992 71 H CA -0.349 55.706 56.048 0.012 0.000 1.363 71 H CB 1.542 31.309 29.762 0.008 0.000 1.532 71 H HN 0.721 nan 8.280 nan 0.000 0.514 72 S N 2.239 117.816 115.700 -0.206 0.000 2.550 72 S HA 0.166 4.638 4.470 0.002 0.000 0.270 72 S C -0.711 173.805 174.600 -0.141 0.000 1.145 72 S CA -0.838 57.225 58.200 -0.229 0.000 0.852 72 S CB 1.628 64.771 63.200 -0.095 0.000 1.119 72 S HN 0.731 nan 8.310 nan 0.000 0.465 73 D N 1.791 122.113 120.400 -0.130 0.000 2.745 73 D HA -0.170 4.471 4.640 0.002 0.000 0.225 73 D C -0.209 176.080 176.300 -0.019 0.000 1.212 73 D CA 1.176 55.139 54.000 -0.062 0.000 0.632 73 D CB -1.527 39.251 40.800 -0.037 0.000 0.994 73 D HN 0.794 nan 8.370 nan 0.000 0.407 74 K N -2.306 118.092 120.400 -0.004 0.000 3.230 74 K HA -0.254 4.067 4.320 0.002 0.000 0.285 74 K C -0.249 176.412 176.600 0.101 0.000 1.196 74 K CA 0.873 57.209 56.287 0.082 0.000 0.838 74 K CB -1.021 31.513 32.500 0.057 0.000 1.262 74 K HN 0.453 nan 8.250 nan 0.000 0.492 75 K N 0.591 121.061 120.400 0.116 0.000 2.464 75 K HA 0.472 4.794 4.320 0.002 0.000 0.253 75 K C -0.623 176.085 176.600 0.179 0.000 0.933 75 K CA -0.824 55.536 56.287 0.121 0.000 0.801 75 K CB 1.876 34.418 32.500 0.070 0.000 1.271 75 K HN -0.034 nan 8.250 nan 0.000 0.430 76 L N 2.539 123.849 121.223 0.144 0.000 2.264 76 L HA 0.317 4.658 4.340 0.002 0.000 0.289 76 L C -0.438 176.490 176.870 0.097 0.000 1.044 76 L CA -0.323 54.589 54.840 0.120 0.000 0.807 76 L CB 1.522 43.626 42.059 0.075 0.000 1.192 76 L HN 0.629 nan 8.230 nan 0.000 0.425 77 T N 5.119 119.713 114.554 0.066 0.000 2.770 77 T HA 0.428 4.779 4.350 0.002 0.000 0.297 77 T C 0.064 174.752 174.700 -0.020 0.000 0.997 77 T CA -0.493 61.626 62.100 0.031 0.000 0.949 77 T CB 0.515 69.376 68.868 -0.011 0.000 0.941 77 T HN 0.297 nan 8.240 nan 0.000 0.457 78 L N 3.001 124.222 121.223 -0.004 0.000 2.290 78 L HA 0.536 4.877 4.340 0.002 0.000 0.284 78 L C -0.157 176.578 176.870 -0.226 0.000 1.078 78 L CA -1.080 53.661 54.840 -0.165 0.000 0.815 78 L CB 0.391 42.335 42.059 -0.192 0.000 1.162 78 L HN 0.273 nan 8.230 nan 0.000 0.435 79 V N 4.113 123.811 119.914 -0.360 0.000 2.348 79 V HA 0.388 4.509 4.120 0.002 0.000 0.270 79 V C -0.090 175.780 176.094 -0.373 0.000 1.037 79 V CA -0.090 62.032 62.300 -0.297 0.000 0.872 79 V CB 0.586 32.192 31.823 -0.361 0.000 1.002 79 V HN 0.440 nan 8.190 nan 0.000 0.464 80 F N 2.161 122.022 119.950 -0.148 0.000 2.575 80 F HA 0.481 5.009 4.527 0.002 0.000 0.330 80 F C 0.879 176.523 175.800 -0.261 0.000 1.056 80 F CA -1.009 56.835 58.000 -0.260 0.000 0.964 80 F CB 1.304 40.226 39.000 -0.131 0.000 1.258 80 F HN 0.620 nan 8.300 nan 0.000 0.484 81 E N 0.848 120.955 120.200 -0.154 0.000 2.438 81 E HA 0.025 4.376 4.350 0.002 0.000 0.261 81 E C -1.334 175.379 176.600 0.187 0.000 1.103 81 E CA -0.272 56.191 56.400 0.104 0.000 0.959 81 E CB 0.774 30.538 29.700 0.106 0.000 0.958 81 E HN 0.514 nan 8.360 nan 0.000 0.447 82 F N 1.749 121.741 119.950 0.071 0.000 2.420 82 F HA 0.428 4.956 4.527 0.002 0.000 0.342 82 F C -1.034 174.774 175.800 0.013 0.000 1.113 82 F CA -0.773 57.250 58.000 0.039 0.000 1.059 82 F CB 0.933 39.967 39.000 0.057 0.000 1.128 82 F HN 0.507 nan 8.300 nan 0.000 0.475 83 C N 5.491 124.335 119.300 -0.760 0.000 2.456 83 C HA 0.276 4.738 4.460 0.002 0.000 0.325 83 C C 1.129 175.460 174.990 -1.098 0.000 1.217 83 C CA -0.625 57.955 59.018 -0.730 0.000 1.687 83 C CB 1.378 28.889 27.740 -0.382 0.000 2.270 83 C HN 0.904 nan 8.230 nan 0.000 0.499 84 D N 0.438 120.431 120.400 -0.679 0.000 2.149 84 D HA -0.102 4.540 4.640 0.002 0.000 0.198 84 D C 0.934 177.087 176.300 -0.246 0.000 0.990 84 D CA 1.568 55.331 54.000 -0.396 0.000 0.839 84 D CB 0.156 40.898 40.800 -0.097 0.000 0.948 84 D HN 0.820 nan 8.370 nan 0.000 0.460 85 Q N 0.089 119.757 119.800 -0.221 0.000 2.575 85 Q HA 0.250 4.591 4.340 0.002 0.000 0.290 85 Q C -1.794 174.101 176.000 -0.176 0.000 0.963 85 Q CA -1.000 54.718 55.803 -0.142 0.000 0.783 85 Q CB 1.539 30.256 28.738 -0.035 0.000 1.467 85 Q HN -0.016 nan 8.270 nan 0.000 0.402 86 D N 0.736 121.046 120.400 -0.151 0.000 2.354 86 D HA 0.087 4.728 4.640 0.002 0.000 0.247 86 D C 0.870 177.059 176.300 -0.185 0.000 1.138 86 D CA -0.725 53.166 54.000 -0.182 0.000 0.958 86 D CB 1.008 41.713 40.800 -0.158 0.000 1.144 86 D HN 0.521 nan 8.370 nan 0.000 0.458 87 L N 0.412 121.465 121.223 -0.284 0.000 2.079 87 L HA -0.127 4.214 4.340 0.002 0.000 0.210 87 L C 2.054 178.661 176.870 -0.438 0.000 1.081 87 L CA 1.910 56.488 54.840 -0.436 0.000 0.752 87 L CB -0.877 40.855 42.059 -0.545 0.000 0.896 87 L HN 0.493 nan 8.230 nan 0.000 0.433 88 K N 0.031 120.328 120.400 -0.171 0.000 2.032 88 K HA -0.235 4.086 4.320 0.002 0.000 0.209 88 K C 2.284 178.945 176.600 0.102 0.000 1.048 88 K CA 1.833 58.160 56.287 0.066 0.000 0.927 88 K CB -0.278 32.275 32.500 0.088 0.000 0.712 88 K HN 0.295 nan 8.250 nan 0.000 0.441 89 K N -1.012 119.406 120.400 0.030 0.000 2.148 89 K HA -0.170 4.151 4.320 0.002 0.000 0.204 89 K C 2.092 178.721 176.600 0.049 0.000 1.050 89 K CA 1.189 57.500 56.287 0.041 0.000 0.942 89 K CB -0.223 32.281 32.500 0.007 0.000 0.724 89 K HN 0.201 nan 8.250 nan 0.000 0.446 90 Y N 0.643 120.888 120.300 -0.091 0.000 2.128 90 Y HA -0.255 4.296 4.550 0.002 0.000 0.284 90 Y C 1.666 177.600 175.900 0.056 0.000 1.154 90 Y CA 1.890 59.949 58.100 -0.069 0.000 1.149 90 Y CB -0.424 37.929 38.460 -0.178 0.000 0.976 90 Y HN 0.031 nan 8.280 nan 0.000 0.505 91 F N 0.092 120.153 119.950 0.184 0.000 2.161 91 F HA -0.303 4.225 4.527 0.002 0.000 0.300 91 F C 2.191 177.988 175.800 -0.004 0.000 1.089 91 F CA 0.989 59.054 58.000 0.108 0.000 1.282 91 F CB -0.179 38.898 39.000 0.128 0.000 1.010 91 F HN 0.125 nan 8.300 nan 0.000 0.485 92 D N -0.226 120.286 120.400 0.187 0.000 2.149 92 D HA -0.105 4.536 4.640 0.002 0.000 0.201 92 D C 2.274 178.574 176.300 -0.000 0.000 0.972 92 D CA 1.241 55.288 54.000 0.077 0.000 0.835 92 D CB -0.238 40.601 40.800 0.066 0.000 0.966 92 D HN 0.143 nan 8.370 nan 0.000 0.476 93 S N 0.481 116.142 115.700 -0.066 0.000 2.348 93 S HA -0.107 4.364 4.470 0.002 0.000 0.221 93 S C 1.571 176.086 174.600 -0.142 0.000 1.033 93 S CA 0.820 58.949 58.200 -0.119 0.000 1.010 93 S CB -0.538 62.554 63.200 -0.179 0.000 0.891 93 S HN 0.490 nan 8.310 nan 0.000 0.442 94 C N 3.375 122.539 119.300 -0.227 0.000 2.500 94 C HA 0.690 5.151 4.460 0.002 0.000 0.367 94 C C 0.013 174.974 174.990 -0.049 0.000 1.283 94 C CA -1.508 57.426 59.018 -0.140 0.000 2.456 94 C CB -0.255 27.383 27.740 -0.170 0.000 2.457 94 C HN 0.641 nan 8.230 nan 0.000 0.632 95 N N 0.337 119.024 118.700 -0.022 0.000 2.295 95 N HA 0.402 5.143 4.740 0.002 0.000 0.293 95 N C 0.470 175.975 175.510 -0.008 0.000 1.040 95 N CA 0.387 53.432 53.050 -0.007 0.000 0.840 95 N CB 1.742 40.221 38.487 -0.013 0.000 1.468 95 N HN 1.867 nan 8.380 nan 0.000 0.478 96 G N 1.849 110.639 108.800 -0.017 0.000 2.337 96 G HA2 -0.281 3.680 3.960 0.002 0.000 0.290 96 G HA3 -0.281 3.680 3.960 0.002 0.000 0.290 96 G C -0.419 174.467 174.900 -0.023 0.000 1.003 96 G CA 1.154 46.232 45.100 -0.036 0.000 0.825 96 G HN 1.034 nan 8.290 nan 0.000 0.509 97 D N -1.712 118.693 120.400 0.007 0.000 2.414 97 D HA 0.382 5.023 4.640 0.002 0.000 0.187 97 D C -0.686 175.658 176.300 0.072 0.000 1.255 97 D CA -0.701 53.313 54.000 0.023 0.000 0.825 97 D CB 0.438 41.241 40.800 0.005 0.000 1.912 97 D HN 0.145 nan 8.370 nan 0.000 0.530 98 L N 2.848 124.130 121.223 0.099 0.000 2.322 98 L HA 0.452 4.794 4.340 0.002 0.000 0.281 98 L C 0.116 177.017 176.870 0.052 0.000 1.014 98 L CA -0.786 54.125 54.840 0.118 0.000 0.815 98 L CB 1.442 43.614 42.059 0.188 0.000 1.247 98 L HN 0.427 nan 8.230 nan 0.000 0.421 99 D N 4.257 124.673 120.400 0.026 0.000 2.525 99 D HA -0.010 4.631 4.640 0.002 0.000 0.235 99 D C -1.623 174.678 176.300 0.001 0.000 1.137 99 D CA -1.126 52.876 54.000 0.003 0.000 0.868 99 D CB 1.239 42.031 40.800 -0.013 0.000 1.180 99 D HN 0.265 nan 8.370 nan 0.000 0.465 100 P HA -0.161 nan 4.420 nan 0.000 0.217 100 P C 0.946 178.257 177.300 0.018 0.000 1.148 100 P CA 1.192 64.313 63.100 0.036 0.000 0.828 100 P CB 0.255 31.973 31.700 0.030 0.000 0.783 101 E N -0.782 119.402 120.200 -0.026 0.000 2.150 101 E HA -0.096 4.256 4.350 0.002 0.000 0.193 101 E C 1.850 178.392 176.600 -0.096 0.000 0.985 101 E CA 0.781 57.146 56.400 -0.058 0.000 0.814 101 E CB -0.774 28.889 29.700 -0.061 0.000 0.752 101 E HN 0.186 nan 8.360 nan 0.000 0.466 102 I N -0.725 119.759 120.570 -0.144 0.000 2.353 102 I HA -0.206 3.965 4.170 0.002 0.000 0.248 102 I C 2.031 177.927 176.117 -0.368 0.000 1.119 102 I CA 0.366 61.450 61.300 -0.359 0.000 1.417 102 I CB -0.112 37.665 38.000 -0.372 0.000 1.078 102 I HN 0.011 nan 8.210 nan 0.000 0.421 103 V N 1.256 121.120 119.914 -0.083 0.000 2.252 103 V HA -0.369 3.753 4.120 0.002 0.000 0.249 103 V C 2.567 178.800 176.094 0.233 0.000 1.056 103 V CA 2.174 64.552 62.300 0.130 0.000 1.022 103 V CB -0.706 31.256 31.823 0.232 0.000 0.641 103 V HN 0.421 nan 8.190 nan 0.000 0.445 104 K N -0.210 120.305 120.400 0.192 0.000 2.002 104 K HA -0.217 4.104 4.320 0.002 0.000 0.209 104 K C 2.536 179.314 176.600 0.296 0.000 1.048 104 K CA 1.837 58.259 56.287 0.225 0.000 0.930 104 K CB -0.406 32.067 32.500 -0.045 0.000 0.714 104 K HN 0.401 nan 8.250 nan 0.000 0.438 105 S N -0.276 115.492 115.700 0.114 0.000 2.370 105 S HA -0.146 4.325 4.470 0.002 0.000 0.226 105 S C 1.853 176.662 174.600 0.348 0.000 1.033 105 S CA 1.194 59.478 58.200 0.139 0.000 1.011 105 S CB -0.352 62.847 63.200 -0.002 0.000 0.852 105 S HN 0.321 nan 8.310 nan 0.000 0.457 106 F N 1.096 121.108 119.950 0.104 0.000 2.146 106 F HA 0.111 4.640 4.527 0.002 0.000 0.298 106 F C 2.149 177.998 175.800 0.082 0.000 1.096 106 F CA 0.278 58.305 58.000 0.045 0.000 1.275 106 F CB -1.466 37.523 39.000 -0.019 0.000 1.008 106 F HN 0.261 nan 8.300 nan 0.000 0.480 107 L N -0.459 120.975 121.223 0.353 0.000 2.042 107 L HA -0.230 4.112 4.340 0.002 0.000 0.210 107 L C 2.349 179.365 176.870 0.243 0.000 1.076 107 L CA 1.513 56.493 54.840 0.233 0.000 0.749 107 L CB -1.242 40.873 42.059 0.094 0.000 0.893 107 L HN 0.078 nan 8.230 nan 0.000 0.432 108 F N 0.175 120.217 119.950 0.152 0.000 2.043 108 F HA -0.326 4.203 4.527 0.002 0.000 0.297 108 F C 2.550 178.269 175.800 -0.136 0.000 1.121 108 F CA 2.267 60.132 58.000 -0.225 0.000 1.199 108 F CB -0.338 38.508 39.000 -0.257 0.000 0.968 108 F HN 0.206 nan 8.300 nan 0.000 0.478 109 Q N -0.308 119.567 119.800 0.125 0.000 2.084 109 Q HA -0.211 4.131 4.340 0.002 0.000 0.202 109 Q C 2.170 178.120 176.000 -0.084 0.000 0.978 109 Q CA 1.657 57.474 55.803 0.023 0.000 0.844 109 Q CB -0.515 28.284 28.738 0.102 0.000 0.898 109 Q HN 0.493 nan 8.270 nan 0.000 0.426 110 L N 0.811 121.995 121.223 -0.065 0.000 1.989 110 L HA -0.206 4.135 4.340 0.002 0.000 0.211 110 L C 1.953 178.732 176.870 -0.151 0.000 1.071 110 L CA 1.762 56.537 54.840 -0.109 0.000 0.749 110 L CB -0.571 41.438 42.059 -0.083 0.000 0.890 110 L HN 0.200 nan 8.230 nan 0.000 0.431 111 L N -0.749 120.370 121.223 -0.173 0.000 2.131 111 L HA -0.227 4.115 4.340 0.002 0.000 0.210 111 L C 2.663 179.367 176.870 -0.278 0.000 1.092 111 L CA 1.439 56.153 54.840 -0.210 0.000 0.759 111 L CB -0.605 41.327 42.059 -0.212 0.000 0.903 111 L HN 0.327 nan 8.230 nan 0.000 0.435 112 K N 0.035 120.218 120.400 -0.363 0.000 2.057 112 K HA -0.110 4.211 4.320 0.002 0.000 0.206 112 K C 2.079 178.532 176.600 -0.246 0.000 1.050 112 K CA 1.291 57.385 56.287 -0.321 0.000 0.935 112 K CB -0.261 32.036 32.500 -0.338 0.000 0.715 112 K HN 0.354 nan 8.250 nan 0.000 0.439 113 G N 0.871 109.564 108.800 -0.177 0.000 2.421 113 G HA2 -0.196 3.765 3.960 0.002 0.000 0.217 113 G HA3 -0.196 3.765 3.960 0.002 0.000 0.217 113 G C 1.340 176.159 174.900 -0.135 0.000 1.143 113 G CA 0.283 45.285 45.100 -0.164 0.000 0.784 113 G HN 0.180 nan 8.290 nan 0.000 0.541 114 L N 1.465 122.572 121.223 -0.193 0.000 2.072 114 L HA 0.245 4.587 4.340 0.002 0.000 0.205 114 L C 2.819 179.443 176.870 -0.410 0.000 1.079 114 L CA 2.070 56.720 54.840 -0.317 0.000 0.752 114 L CB -0.980 40.891 42.059 -0.313 0.000 0.906 114 L HN 0.157 nan 8.230 nan 0.000 0.436 115 G N -1.043 107.616 108.800 -0.235 0.000 2.469 115 G HA2 -0.381 3.580 3.960 0.002 0.000 0.219 115 G HA3 -0.381 3.580 3.960 0.002 0.000 0.219 115 G C 1.608 176.463 174.900 -0.075 0.000 1.150 115 G CA 1.041 46.070 45.100 -0.118 0.000 0.763 115 G HN 0.436 nan 8.290 nan 0.000 0.561 116 F N 1.171 120.958 119.950 -0.271 0.000 2.102 116 F HA -0.138 4.390 4.527 0.002 0.000 0.298 116 F C 2.856 178.588 175.800 -0.113 0.000 1.105 116 F CA 1.436 59.281 58.000 -0.259 0.000 1.239 116 F CB -0.572 38.085 39.000 -0.572 0.000 0.991 116 F HN 0.217 nan 8.300 nan 0.000 0.474 117 C N 0.037 119.315 119.300 -0.037 0.000 2.413 117 C HA -0.241 4.221 4.460 0.002 0.000 0.277 117 C C 2.735 177.775 174.990 0.083 0.000 1.228 117 C CA 1.368 60.404 59.018 0.029 0.000 1.731 117 C CB -1.611 26.218 27.740 0.148 0.000 2.042 117 C HN 0.519 nan 8.230 nan 0.000 0.468 118 H N 1.205 120.305 119.070 0.050 0.000 2.387 118 H HA -0.097 4.460 4.556 0.002 0.000 0.299 118 H C 2.550 177.901 175.328 0.039 0.000 1.099 118 H CA 2.061 58.185 56.048 0.126 0.000 1.315 118 H CB -0.891 28.934 29.762 0.106 0.000 1.380 118 H HN 0.634 nan 8.280 nan 0.000 0.513 119 S N 0.472 116.189 115.700 0.029 0.000 2.481 119 S HA -0.047 4.424 4.470 0.002 0.000 0.231 119 S C 1.715 176.189 174.600 -0.211 0.000 0.996 119 S CA 0.437 58.582 58.200 -0.091 0.000 0.942 119 S CB 0.158 63.276 63.200 -0.137 0.000 0.768 119 S HN 0.210 nan 8.310 nan 0.000 0.520 120 R N 1.536 121.857 120.500 -0.297 0.000 2.359 120 R HA 0.284 4.625 4.340 0.002 0.000 0.231 120 R C -0.050 176.101 176.300 -0.248 0.000 0.913 120 R CA 0.005 55.924 56.100 -0.302 0.000 1.075 120 R CB -0.859 29.207 30.300 -0.390 0.000 1.087 120 R HN 0.527 nan 8.270 nan 0.000 0.515 121 N N 0.356 118.894 118.700 -0.269 0.000 2.816 121 N HA -0.137 4.604 4.740 0.002 0.000 0.247 121 N C -1.227 174.031 175.510 -0.420 0.000 1.100 121 N CA 0.531 53.159 53.050 -0.703 0.000 0.687 121 N CB -0.836 37.175 38.487 -0.794 0.000 1.003 121 N HN -0.074 nan 8.380 nan 0.000 0.554 122 V N 1.597 121.566 119.914 0.091 0.000 2.588 122 V HA 0.515 4.636 4.120 0.002 0.000 0.304 122 V C 0.387 176.769 176.094 0.480 0.000 1.042 122 V CA -0.640 61.820 62.300 0.267 0.000 0.877 122 V CB 2.389 34.336 31.823 0.207 0.000 0.996 122 V HN 0.095 nan 8.190 nan 0.000 0.425 123 L N 3.843 125.309 121.223 0.405 0.000 2.309 123 L HA 0.501 4.842 4.340 0.002 0.000 0.282 123 L C 1.300 178.287 176.870 0.195 0.000 1.036 123 L CA -0.629 54.389 54.840 0.297 0.000 0.806 123 L CB 1.220 43.361 42.059 0.137 0.000 1.220 123 L HN 0.752 nan 8.230 nan 0.000 0.429 124 H N 4.264 123.370 119.070 0.060 0.000 2.317 124 H HA 0.042 4.600 4.556 0.002 0.000 0.304 124 H C 0.606 175.855 175.328 -0.131 0.000 1.067 124 H CA 1.242 57.196 56.048 -0.157 0.000 1.352 124 H CB 0.548 30.130 29.762 -0.301 0.000 1.398 124 H HN 0.602 nan 8.280 nan 0.000 0.510 125 R N 0.061 120.617 120.500 0.094 0.000 3.878 125 R HA -0.185 4.156 4.340 0.002 0.000 0.330 125 R C -0.724 175.604 176.300 0.046 0.000 1.186 125 R CA 1.000 57.109 56.100 0.014 0.000 0.885 125 R CB -1.772 28.504 30.300 -0.040 0.000 1.377 125 R HN 0.351 nan 8.270 nan 0.000 0.523 126 D N -0.177 120.357 120.400 0.224 0.000 3.279 126 D HA 0.163 4.804 4.640 0.002 0.000 0.336 126 D C -1.148 175.198 176.300 0.077 0.000 1.512 126 D CA -0.377 53.700 54.000 0.129 0.000 0.754 126 D CB 0.382 41.199 40.800 0.028 0.000 1.278 126 D HN -0.016 nan 8.370 nan 0.000 0.553 127 L N 2.165 123.352 121.223 -0.060 0.000 2.418 127 L HA 0.367 4.708 4.340 0.002 0.000 0.274 127 L C 0.257 176.904 176.870 -0.373 0.000 1.135 127 L CA 0.881 55.541 54.840 -0.299 0.000 0.870 127 L CB 0.131 42.042 42.059 -0.246 0.000 1.154 127 L HN 0.209 nan 8.230 nan 0.000 0.462 128 K N 2.550 122.653 120.400 -0.495 0.000 2.642 128 K HA 0.433 4.754 4.320 0.002 0.000 0.290 128 K C -2.781 173.558 176.600 -0.434 0.000 1.006 128 K CA -1.423 54.365 56.287 -0.832 0.000 0.869 128 K CB 0.711 32.681 32.500 -0.882 0.000 1.499 128 K HN -0.041 nan 8.250 nan 0.000 0.403 129 P HA -0.234 nan 4.420 nan 0.000 0.218 129 P C 0.829 178.032 177.300 -0.162 0.000 1.148 129 P CA 1.267 64.281 63.100 -0.142 0.000 0.822 129 P CB 0.101 31.850 31.700 0.083 0.000 0.784 130 Q N -0.446 119.273 119.800 -0.135 0.000 2.291 130 Q HA -0.106 4.235 4.340 0.002 0.000 0.205 130 Q C 0.873 176.775 176.000 -0.163 0.000 0.970 130 Q CA 1.298 57.024 55.803 -0.128 0.000 0.876 130 Q CB -1.338 27.342 28.738 -0.096 0.000 0.935 130 Q HN 0.480 nan 8.270 nan 0.000 0.455 131 N N -0.048 118.538 118.700 -0.190 0.000 2.268 131 N HA 0.147 4.888 4.740 0.002 0.000 0.204 131 N C -0.935 174.445 175.510 -0.215 0.000 1.124 131 N CA -0.279 52.662 53.050 -0.182 0.000 0.838 131 N CB 0.416 38.820 38.487 -0.138 0.000 0.994 131 N HN 0.002 nan 8.380 nan 0.000 0.489 132 L N 1.552 122.631 121.223 -0.241 0.000 2.333 132 L HA 0.473 4.814 4.340 0.002 0.000 0.280 132 L C -0.498 176.199 176.870 -0.287 0.000 1.004 132 L CA -0.492 54.186 54.840 -0.271 0.000 0.820 132 L CB 1.667 43.543 42.059 -0.305 0.000 1.247 132 L HN -0.033 nan 8.230 nan 0.000 0.416 133 L N 4.529 125.584 121.223 -0.280 0.000 2.325 133 L HA 0.633 4.974 4.340 0.002 0.000 0.278 133 L C -0.535 176.131 176.870 -0.339 0.000 1.023 133 L CA -0.550 54.120 54.840 -0.284 0.000 0.811 133 L CB 1.790 43.703 42.059 -0.245 0.000 1.249 133 L HN 0.428 nan 8.230 nan 0.000 0.431 134 I N 2.235 122.607 120.570 -0.331 0.000 2.447 134 I HA 0.277 4.448 4.170 0.002 0.000 0.287 134 I C -0.262 175.729 176.117 -0.210 0.000 1.023 134 I CA -0.393 60.700 61.300 -0.346 0.000 1.083 134 I CB 1.972 39.680 38.000 -0.487 0.000 1.245 134 I HN 0.669 nan 8.210 nan 0.000 0.434 135 N N 3.844 122.445 118.700 -0.164 0.000 2.424 135 N HA 0.176 4.917 4.740 0.002 0.000 0.257 135 N C 1.092 176.594 175.510 -0.013 0.000 1.250 135 N CA -0.443 52.550 53.050 -0.095 0.000 0.946 135 N CB 1.164 39.611 38.487 -0.065 0.000 1.175 135 N HN 0.484 nan 8.380 nan 0.000 0.477 136 R N 1.157 121.666 120.500 0.015 0.000 2.127 136 R HA -0.114 4.228 4.340 0.002 0.000 0.238 136 R C 0.636 176.976 176.300 0.065 0.000 1.134 136 R CA 1.645 57.781 56.100 0.060 0.000 0.975 136 R CB -0.081 30.256 30.300 0.061 0.000 0.865 136 R HN 0.597 nan 8.270 nan 0.000 0.447 137 N N -0.556 118.170 118.700 0.044 0.000 2.571 137 N HA 0.060 4.801 4.740 0.002 0.000 0.189 137 N C 0.769 176.314 175.510 0.059 0.000 1.154 137 N CA 0.933 54.008 53.050 0.043 0.000 0.907 137 N CB 0.468 38.970 38.487 0.025 0.000 0.977 137 N HN 0.404 nan 8.380 nan 0.000 0.449 138 G N 0.143 108.994 108.800 0.085 0.000 2.143 138 G HA2 -0.325 3.637 3.960 0.002 0.000 0.248 138 G HA3 -0.325 3.637 3.960 0.002 0.000 0.248 138 G C -0.451 174.524 174.900 0.125 0.000 0.991 138 G CA -0.146 45.047 45.100 0.155 0.000 0.689 138 G HN 0.446 nan 8.290 nan 0.000 0.522 139 E N -0.463 119.747 120.200 0.017 0.000 2.289 139 E HA 0.542 4.893 4.350 0.002 0.000 0.278 139 E C 0.221 176.730 176.600 -0.150 0.000 1.032 139 E CA -0.503 55.877 56.400 -0.033 0.000 0.854 139 E CB 1.727 31.405 29.700 -0.038 0.000 1.046 139 E HN 0.368 nan 8.360 nan 0.000 0.409 140 L N 3.127 124.239 121.223 -0.185 0.000 2.309 140 L HA 0.437 4.778 4.340 0.002 0.000 0.282 140 L C -1.074 175.684 176.870 -0.186 0.000 1.036 140 L CA -0.455 54.198 54.840 -0.312 0.000 0.806 140 L CB 0.645 42.450 42.059 -0.423 0.000 1.220 140 L HN 0.412 nan 8.230 nan 0.000 0.429 141 K N 5.091 125.374 120.400 -0.194 0.000 2.427 141 K HA 0.502 4.823 4.320 0.002 0.000 0.252 141 K C -1.292 175.240 176.600 -0.112 0.000 0.931 141 K CA -0.537 55.682 56.287 -0.113 0.000 0.793 141 K CB 2.355 34.801 32.500 -0.090 0.000 1.211 141 K HN 0.518 nan 8.250 nan 0.000 0.426 142 L N 2.377 123.579 121.223 -0.034 0.000 2.397 142 L HA 0.516 4.857 4.340 0.002 0.000 0.271 142 L C 0.029 176.993 176.870 0.156 0.000 1.148 142 L CA 0.009 54.846 54.840 -0.005 0.000 0.825 142 L CB 1.041 43.141 42.059 0.069 0.000 1.117 142 L HN 0.829 nan 8.230 nan 0.000 0.456 143 A N 2.465 125.348 122.820 0.106 0.000 2.552 143 A HA 0.603 4.925 4.320 0.002 0.000 0.288 143 A C -0.772 176.924 177.584 0.186 0.000 1.193 143 A CA -0.694 51.436 52.037 0.154 0.000 0.713 143 A CB 1.175 20.112 19.000 -0.106 0.000 1.305 143 A HN 0.725 nan 8.150 nan 0.000 0.424 144 N N -0.863 117.918 118.700 0.135 0.000 2.573 144 N HA -0.137 4.605 4.740 0.002 0.000 0.275 144 N C -0.790 174.706 175.510 -0.025 0.000 1.208 144 N CA 0.756 53.830 53.050 0.040 0.000 0.688 144 N CB -1.041 37.395 38.487 -0.085 0.000 0.882 144 N HN 0.557 nan 8.380 nan 0.000 0.548 145 F N -0.271 119.644 119.950 -0.059 0.000 2.660 145 F HA 0.278 4.806 4.527 0.002 0.000 0.297 145 F C 2.115 177.888 175.800 -0.045 0.000 1.132 145 F CA 0.061 57.972 58.000 -0.149 0.000 1.372 145 F CB 0.196 39.180 39.000 -0.027 0.000 1.003 145 F HN 0.436 nan 8.300 nan 0.000 0.524 146 G N -0.271 108.633 108.800 0.174 0.000 2.448 146 G HA2 -0.202 3.759 3.960 0.002 0.000 0.219 146 G HA3 -0.202 3.759 3.960 0.002 0.000 0.219 146 G C 1.460 176.410 174.900 0.083 0.000 1.127 146 G CA 0.691 45.940 45.100 0.248 0.000 0.766 146 G HN 0.292 nan 8.290 nan 0.000 0.552 147 L N 0.603 121.813 121.223 -0.022 0.000 2.607 147 L HA 0.509 4.850 4.340 0.002 0.000 0.228 147 L C 1.766 178.587 176.870 -0.081 0.000 1.123 147 L CA -0.221 54.591 54.840 -0.047 0.000 0.890 147 L CB 0.013 42.035 42.059 -0.063 0.000 1.103 147 L HN 0.210 nan 8.230 nan 0.000 0.468 148 A N 0.834 123.582 122.820 -0.120 0.000 2.406 148 A HA 0.540 4.861 4.320 0.002 0.000 0.243 148 A C 0.392 177.995 177.584 0.031 0.000 1.082 148 A CA -0.062 51.941 52.037 -0.057 0.000 0.786 148 A CB 0.168 19.199 19.000 0.052 0.000 1.029 148 A HN 0.431 nan 8.150 nan 0.000 0.495 149 R N -0.274 120.258 120.500 0.054 0.000 2.692 149 R HA 0.680 5.021 4.340 0.002 0.000 0.269 149 R C -0.627 175.728 176.300 0.092 0.000 1.030 149 R CA -0.261 55.867 56.100 0.046 0.000 0.882 149 R CB 1.188 31.472 30.300 -0.027 0.000 1.250 149 R HN 1.071 nan 8.270 nan 0.000 0.465 150 A N 2.006 124.862 122.820 0.061 0.000 2.371 150 A HA 0.593 4.914 4.320 0.002 0.000 0.257 150 A C -0.505 177.135 177.584 0.094 0.000 1.089 150 A CA -0.367 51.688 52.037 0.030 0.000 0.794 150 A CB -0.059 18.928 19.000 -0.021 0.000 1.029 150 A HN 0.625 nan 8.150 nan 0.000 0.488 151 F N -1.385 118.566 119.950 0.002 0.000 2.650 151 F HA 0.816 5.344 4.527 0.002 0.000 0.320 151 F C 0.644 176.480 175.800 0.059 0.000 1.091 151 F CA -0.312 57.715 58.000 0.045 0.000 0.962 151 F CB 1.425 40.458 39.000 0.055 0.000 1.363 151 F HN 1.167 nan 8.300 nan 0.000 0.482 152 G N 0.890 109.850 108.800 0.266 0.000 3.211 152 G HA2 -0.060 3.901 3.960 0.002 0.000 0.202 152 G HA3 -0.060 3.901 3.960 0.002 0.000 0.202 152 G C -0.324 174.643 174.900 0.112 0.000 1.035 152 G CA -0.296 44.883 45.100 0.132 0.000 0.846 152 G HN 0.738 nan 8.290 nan 0.000 0.464 153 I N 3.794 124.424 120.570 0.099 0.000 2.517 153 I HA 0.253 4.424 4.170 0.002 0.000 0.285 153 I C -1.722 174.445 176.117 0.084 0.000 1.106 153 I CA -1.548 59.795 61.300 0.073 0.000 1.402 153 I CB 0.945 38.979 38.000 0.057 0.000 1.399 153 I HN -0.059 nan 8.210 nan 0.000 0.535 154 P HA -0.020 nan 4.420 nan 0.000 0.255 154 P C -0.711 176.587 177.300 -0.003 0.000 1.161 154 P CA 0.331 63.442 63.100 0.019 0.000 0.768 154 P CB 0.229 31.934 31.700 0.008 0.000 0.746 155 V N 4.729 124.614 119.914 -0.049 0.000 3.113 155 V HA 0.355 4.476 4.120 0.002 0.000 0.316 155 V C 1.582 177.591 176.094 -0.141 0.000 1.125 155 V CA -0.740 61.508 62.300 -0.085 0.000 1.026 155 V CB 2.225 33.972 31.823 -0.127 0.000 1.080 155 V HN 0.415 nan 8.190 nan 0.000 0.444 156 R N 0.513 120.936 120.500 -0.128 0.000 2.127 156 R HA 0.204 4.546 4.340 0.002 0.000 0.217 156 R C 0.357 176.535 176.300 -0.205 0.000 1.074 156 R CA 1.212 57.234 56.100 -0.130 0.000 0.991 156 R CB -0.038 30.214 30.300 -0.081 0.000 0.895 156 R HN 0.905 nan 8.270 nan 0.000 0.450 157 C N -4.581 114.546 119.300 -0.287 0.000 3.037 157 C HA 0.388 4.849 4.460 0.002 0.000 0.335 157 C C -0.229 174.525 174.990 -0.394 0.000 1.333 157 C CA -1.658 57.128 59.018 -0.388 0.000 1.211 157 C CB 0.316 27.943 27.740 -0.189 0.000 1.377 157 C HN 0.263 nan 8.230 nan 0.000 0.451 158 Y N 0.367 120.560 120.300 -0.179 0.000 3.056 158 Y HA 0.750 5.301 4.550 0.002 0.000 0.294 158 Y C 1.145 177.020 175.900 -0.041 0.000 1.275 158 Y CA 0.021 58.040 58.100 -0.136 0.000 1.148 158 Y CB -0.005 38.292 38.460 -0.271 0.000 1.085 158 Y HN 0.879 nan 8.280 nan 0.000 0.747 159 S N -0.962 114.886 115.700 0.246 0.000 2.541 159 S HA 0.610 5.081 4.470 0.002 0.000 0.280 159 S C -0.137 174.634 174.600 0.285 0.000 1.112 159 S CA -0.201 58.118 58.200 0.198 0.000 0.925 159 S CB 1.564 64.861 63.200 0.161 0.000 1.067 159 S HN 0.574 nan 8.310 nan 0.000 0.479 160 A N 2.452 125.398 122.820 0.210 0.000 2.251 160 A HA 0.228 4.549 4.320 0.002 0.000 0.209 160 A C 0.831 178.498 177.584 0.138 0.000 1.187 160 A CA 0.582 52.745 52.037 0.211 0.000 0.823 160 A CB -0.454 18.641 19.000 0.158 0.000 0.846 160 A HN 0.864 nan 8.150 nan 0.000 0.486 161 E N 0.653 120.923 120.200 0.118 0.000 2.515 161 E HA 0.314 4.665 4.350 0.002 0.000 0.315 161 E C -0.246 176.394 176.600 0.067 0.000 1.523 161 E CA -0.087 56.359 56.400 0.077 0.000 1.704 161 E CB -0.516 29.222 29.700 0.063 0.000 1.395 161 E HN 0.369 nan 8.360 nan 0.000 0.490 162 V N -1.694 118.254 119.914 0.057 0.000 3.007 162 V HA 0.736 4.857 4.120 0.002 0.000 0.311 162 V C -0.284 175.810 176.094 -0.002 0.000 1.120 162 V CA -1.076 61.240 62.300 0.027 0.000 0.980 162 V CB 1.777 33.617 31.823 0.028 0.000 1.033 162 V HN 0.264 nan 8.190 nan 0.000 0.429 163 V N 0.537 120.454 119.914 0.006 0.000 3.456 163 V HA -0.154 3.967 4.120 0.002 0.000 0.495 163 V C 0.485 176.613 176.094 0.057 0.000 0.682 163 V CA 0.676 62.999 62.300 0.038 0.000 2.042 163 V CB -1.785 30.065 31.823 0.045 0.000 2.479 163 V HN 1.409 nan 8.190 nan 0.000 0.506 164 T N 6.188 120.790 114.554 0.080 0.000 2.933 164 T HA 0.163 4.514 4.350 0.002 0.000 0.306 164 T C 1.169 175.939 174.700 0.116 0.000 1.045 164 T CA 0.453 62.598 62.100 0.074 0.000 1.143 164 T CB 0.677 69.602 68.868 0.095 0.000 1.003 164 T HN 1.002 nan 8.240 nan 0.000 0.540 165 L N 3.191 124.416 121.223 0.003 0.000 2.011 165 L HA -0.169 4.172 4.340 0.002 0.000 0.225 165 L C 1.879 178.854 176.870 0.175 0.000 1.084 165 L CA 2.103 56.965 54.840 0.036 0.000 0.791 165 L CB -0.755 41.291 42.059 -0.022 0.000 0.898 165 L HN 0.784 nan 8.230 nan 0.000 0.440 166 W N -1.461 119.816 121.300 -0.038 0.000 2.611 166 W HA -0.108 4.554 4.660 0.003 0.000 0.251 166 W C 1.809 178.077 176.519 -0.418 0.000 1.265 166 W CA 0.490 57.688 57.345 -0.245 0.000 1.295 166 W CB -1.130 28.098 29.460 -0.386 0.000 1.129 166 W HN 0.331 nan 8.180 nan 0.000 0.630 167 Y N -0.886 119.623 120.300 0.349 0.000 2.481 167 Y HA 0.263 4.815 4.550 0.002 0.000 0.247 167 Y C 1.100 177.192 175.900 0.319 0.000 1.151 167 Y CA -0.693 57.605 58.100 0.330 0.000 1.238 167 Y CB -0.204 38.381 38.460 0.208 0.000 1.179 167 Y HN -0.364 nan 8.280 nan 0.000 0.524 168 R N 3.354 123.999 120.500 0.242 0.000 2.267 168 R HA 0.228 4.569 4.340 0.002 0.000 0.319 168 R C -2.680 173.465 176.300 -0.258 0.000 1.067 168 R CA -1.888 54.231 56.100 0.032 0.000 0.936 168 R CB 0.361 30.650 30.300 -0.017 0.000 1.006 168 R HN -0.057 nan 8.270 nan 0.000 0.452 169 P HA 0.093 nan 4.420 nan 0.000 0.272 169 P C -2.353 174.490 177.300 -0.763 0.000 1.230 169 P CA -1.455 60.941 63.100 -1.172 0.000 0.788 169 P CB 0.781 32.042 31.700 -0.732 0.000 0.949 170 P HA -0.202 nan 4.420 nan 0.000 0.216 170 P C 1.232 178.412 177.300 -0.200 0.000 1.150 170 P CA 1.643 64.397 63.100 -0.578 0.000 0.837 170 P CB -0.243 31.244 31.700 -0.356 0.000 0.786 171 D N -0.501 119.960 120.400 0.101 0.000 2.117 171 D HA -0.106 4.536 4.640 0.002 0.000 0.197 171 D C 1.847 178.276 176.300 0.214 0.000 0.987 171 D CA 1.119 55.368 54.000 0.415 0.000 0.829 171 D CB -1.126 39.937 40.800 0.439 0.000 0.961 171 D HN 0.051 nan 8.370 nan 0.000 0.460 172 V N 1.100 121.041 119.914 0.044 0.000 2.427 172 V HA -0.174 3.947 4.120 0.002 0.000 0.248 172 V C 2.789 178.896 176.094 0.022 0.000 1.051 172 V CA 0.916 63.247 62.300 0.051 0.000 1.048 172 V CB -0.551 31.250 31.823 -0.037 0.000 0.666 172 V HN 0.152 nan 8.190 nan 0.000 0.456 173 L N -1.279 119.882 121.223 -0.104 0.000 2.191 173 L HA -0.115 4.226 4.340 0.002 0.000 0.212 173 L C 1.991 178.872 176.870 0.019 0.000 1.103 173 L CA 1.597 56.356 54.840 -0.136 0.000 0.769 173 L CB -0.447 41.400 42.059 -0.353 0.000 0.908 173 L HN 0.281 nan 8.230 nan 0.000 0.438 174 F N -0.337 119.647 119.950 0.056 0.000 2.731 174 F HA 0.133 4.661 4.527 0.002 0.000 0.304 174 F C 1.647 177.498 175.800 0.083 0.000 1.133 174 F CA 0.117 58.171 58.000 0.089 0.000 1.380 174 F CB 0.171 39.244 39.000 0.121 0.000 1.079 174 F HN 0.252 nan 8.300 nan 0.000 0.550 175 G N 0.835 109.781 108.800 0.242 0.000 2.143 175 G HA2 -0.254 3.707 3.960 0.002 0.000 0.249 175 G HA3 -0.254 3.707 3.960 0.002 0.000 0.249 175 G C 0.265 175.266 174.900 0.168 0.000 0.981 175 G CA -0.106 45.097 45.100 0.173 0.000 0.665 175 G HN 0.564 nan 8.290 nan 0.000 0.528 176 A N -0.230 122.715 122.820 0.208 0.000 2.520 176 A HA 0.603 4.924 4.320 0.002 0.000 0.245 176 A C 1.225 178.945 177.584 0.226 0.000 1.072 176 A CA 1.180 53.340 52.037 0.205 0.000 0.761 176 A CB 0.293 19.450 19.000 0.261 0.000 1.004 176 A HN 0.426 nan 8.150 nan 0.000 0.499 177 K N 1.591 122.060 120.400 0.115 0.000 2.367 177 K HA 0.238 4.559 4.320 0.002 0.000 0.195 177 K C -0.049 176.439 176.600 -0.187 0.000 1.060 177 K CA 0.092 56.406 56.287 0.044 0.000 1.022 177 K CB 0.289 32.792 32.500 0.005 0.000 0.894 177 K HN 0.668 nan 8.250 nan 0.000 0.540 178 L N 1.719 122.837 121.223 -0.175 0.000 2.317 178 L HA 0.348 4.689 4.340 0.002 0.000 0.281 178 L C -1.401 175.384 176.870 -0.142 0.000 1.024 178 L CA -0.888 53.743 54.840 -0.347 0.000 0.810 178 L CB 0.809 42.729 42.059 -0.232 0.000 1.240 178 L HN 0.046 nan 8.230 nan 0.000 0.427 179 Y N 0.972 121.325 120.300 0.089 0.000 2.677 179 Y HA 0.639 5.191 4.550 0.002 0.000 0.334 179 Y C -0.588 175.330 175.900 0.030 0.000 1.196 179 Y CA -1.098 57.044 58.100 0.070 0.000 1.059 179 Y CB 0.490 38.996 38.460 0.078 0.000 1.315 179 Y HN 0.516 nan 8.280 nan 0.000 0.455 180 S N -1.125 114.668 115.700 0.155 0.000 2.713 180 S HA 0.379 4.850 4.470 0.002 0.000 0.296 180 S C 0.933 175.426 174.600 -0.178 0.000 1.114 180 S CA -0.037 58.104 58.200 -0.097 0.000 0.997 180 S CB 0.720 63.859 63.200 -0.101 0.000 1.249 180 S HN 1.187 nan 8.310 nan 0.000 0.534 181 T N -0.595 113.725 114.554 -0.390 0.000 2.946 181 T HA -0.127 4.224 4.350 0.002 0.000 0.271 181 T C 1.914 176.473 174.700 -0.235 0.000 1.104 181 T CA 1.496 63.275 62.100 -0.534 0.000 1.114 181 T CB -1.271 67.089 68.868 -0.847 0.000 0.867 181 T HN 0.838 nan 8.240 nan 0.000 0.513 182 S N 1.446 117.084 115.700 -0.104 0.000 2.419 182 S HA -0.073 4.398 4.470 0.002 0.000 0.235 182 S C 1.938 176.561 174.600 0.038 0.000 1.019 182 S CA 0.724 58.921 58.200 -0.004 0.000 0.982 182 S CB -0.940 62.261 63.200 0.002 0.000 0.789 182 S HN 0.638 nan 8.310 nan 0.000 0.490 183 I N 1.947 122.508 120.570 -0.015 0.000 2.208 183 I HA -0.234 3.938 4.170 0.002 0.000 0.245 183 I C 1.405 177.556 176.117 0.056 0.000 1.097 183 I CA 2.107 63.377 61.300 -0.050 0.000 1.363 183 I CB -0.235 37.583 38.000 -0.303 0.000 1.051 183 I HN 0.206 nan 8.210 nan 0.000 0.413 184 D N 0.203 120.657 120.400 0.091 0.000 2.277 184 D HA -0.106 4.535 4.640 0.002 0.000 0.208 184 D C 2.192 178.583 176.300 0.151 0.000 0.962 184 D CA 0.831 54.917 54.000 0.142 0.000 0.865 184 D CB -0.021 40.915 40.800 0.227 0.000 0.939 184 D HN 0.343 nan 8.370 nan 0.000 0.510 185 M N -0.385 119.316 119.600 0.167 0.000 2.175 185 M HA -0.105 4.376 4.480 0.002 0.000 0.264 185 M C 2.080 178.468 176.300 0.147 0.000 1.063 185 M CA 0.720 56.102 55.300 0.137 0.000 1.119 185 M CB -1.194 31.479 32.600 0.122 0.000 1.377 185 M HN 0.287 nan 8.290 nan 0.000 0.415 186 W N 1.356 122.677 121.300 0.035 0.000 2.355 186 W HA -0.164 4.497 4.660 0.002 0.000 0.309 186 W C 1.994 178.574 176.519 0.102 0.000 1.206 186 W CA 1.835 59.210 57.345 0.051 0.000 1.284 186 W CB -0.452 29.018 29.460 0.017 0.000 1.145 186 W HN 0.217 nan 8.180 nan 0.000 0.502 187 S N 1.058 116.937 115.700 0.300 0.000 2.368 187 S HA -0.164 4.307 4.470 0.002 0.000 0.225 187 S C 2.152 176.829 174.600 0.128 0.000 1.030 187 S CA 1.788 60.148 58.200 0.267 0.000 0.999 187 S CB -0.882 62.446 63.200 0.213 0.000 0.844 187 S HN 0.356 nan 8.310 nan 0.000 0.459 188 A N 1.538 124.393 122.820 0.058 0.000 1.940 188 A HA 0.015 4.337 4.320 0.002 0.000 0.219 188 A C 2.330 179.936 177.584 0.036 0.000 1.176 188 A CA 1.818 53.869 52.037 0.023 0.000 0.631 188 A CB -1.446 17.555 19.000 0.001 0.000 0.814 188 A HN 0.526 nan 8.150 nan 0.000 0.446 189 G N -0.895 107.887 108.800 -0.030 0.000 2.418 189 G HA2 -0.269 3.692 3.960 0.002 0.000 0.217 189 G HA3 -0.269 3.692 3.960 0.002 0.000 0.217 189 G C 1.590 176.434 174.900 -0.093 0.000 1.158 189 G CA 1.304 46.361 45.100 -0.072 0.000 0.771 189 G HN 0.529 nan 8.290 nan 0.000 0.545 190 C N 0.370 119.587 119.300 -0.138 0.000 2.413 190 C HA 0.024 4.485 4.460 0.002 0.000 0.276 190 C C 2.840 177.895 174.990 0.108 0.000 1.248 190 C CA 0.493 59.480 59.018 -0.052 0.000 1.742 190 C CB -0.990 26.814 27.740 0.107 0.000 2.017 190 C HN 0.471 nan 8.230 nan 0.000 0.481 191 I N -0.156 120.535 120.570 0.201 0.000 2.202 191 I HA -0.183 3.988 4.170 0.002 0.000 0.242 191 I C 2.475 178.740 176.117 0.248 0.000 1.091 191 I CA 1.390 62.827 61.300 0.228 0.000 1.368 191 I CB -0.623 37.460 38.000 0.139 0.000 1.058 191 I HN 0.201 nan 8.210 nan 0.000 0.410 192 F N 2.237 122.194 119.950 0.012 0.000 2.085 192 F HA -0.354 4.174 4.527 0.002 0.000 0.299 192 F C 2.477 178.239 175.800 -0.063 0.000 1.096 192 F CA 1.518 59.502 58.000 -0.026 0.000 1.227 192 F CB -0.844 38.095 39.000 -0.101 0.000 0.983 192 F HN 0.065 nan 8.300 nan 0.000 0.482 193 A N -0.329 122.400 122.820 -0.151 0.000 1.930 193 A HA -0.179 4.142 4.320 0.002 0.000 0.217 193 A C 2.176 179.638 177.584 -0.203 0.000 1.175 193 A CA 1.584 53.438 52.037 -0.306 0.000 0.627 193 A CB -0.787 17.997 19.000 -0.360 0.000 0.815 193 A HN 0.546 nan 8.150 nan 0.000 0.443 194 E N -0.537 119.614 120.200 -0.082 0.000 2.051 194 E HA -0.193 4.158 4.350 0.002 0.000 0.192 194 E C 1.858 178.427 176.600 -0.052 0.000 0.991 194 E CA 1.110 57.459 56.400 -0.085 0.000 0.799 194 E CB -0.286 29.460 29.700 0.077 0.000 0.748 194 E HN 0.385 nan 8.360 nan 0.000 0.449 195 L N 0.573 121.915 121.223 0.198 0.000 2.043 195 L HA -0.203 4.138 4.340 0.002 0.000 0.212 195 L C 2.220 179.161 176.870 0.118 0.000 1.075 195 L CA 2.057 57.082 54.840 0.308 0.000 0.752 195 L CB -0.984 41.313 42.059 0.397 0.000 0.891 195 L HN 0.094 nan 8.230 nan 0.000 0.432 196 A N -2.188 120.615 122.820 -0.028 0.000 2.195 196 A HA 0.004 4.325 4.320 0.002 0.000 0.210 196 A C 1.911 179.413 177.584 -0.137 0.000 1.165 196 A CA 0.667 52.640 52.037 -0.106 0.000 0.806 196 A CB -0.278 18.541 19.000 -0.301 0.000 0.847 196 A HN 0.480 nan 8.150 nan 0.000 0.482 197 N N 0.068 118.669 118.700 -0.164 0.000 2.218 197 N HA 0.348 5.089 4.740 0.002 0.000 0.231 197 N C 0.619 176.039 175.510 -0.151 0.000 1.036 197 N CA 1.563 54.511 53.050 -0.171 0.000 1.139 197 N CB 0.099 38.460 38.487 -0.211 0.000 1.456 197 N HN 0.193 nan 8.380 nan 0.000 0.608 198 A N -1.820 120.878 122.820 -0.204 0.000 2.602 198 A HA 0.552 4.873 4.320 0.002 0.000 0.238 198 A C 0.545 177.907 177.584 -0.370 0.000 0.863 198 A CA 0.276 52.191 52.037 -0.204 0.000 1.148 198 A CB -0.495 18.417 19.000 -0.147 0.000 1.227 198 A HN 0.833 nan 8.150 nan 0.000 0.460 199 G N 0.073 108.521 108.800 -0.587 0.000 2.153 199 G HA2 -0.230 3.731 3.960 0.002 0.000 0.252 199 G HA3 -0.230 3.731 3.960 0.002 0.000 0.252 199 G C 0.106 174.575 174.900 -0.719 0.000 0.994 199 G CA 0.263 44.589 45.100 -1.290 0.000 0.698 199 G HN 0.502 nan 8.290 nan 0.000 0.521 200 R N 0.116 120.380 120.500 -0.394 0.000 2.428 200 R HA 0.476 4.818 4.340 0.002 0.000 0.294 200 R C -2.405 173.756 176.300 -0.233 0.000 1.000 200 R CA -2.381 53.567 56.100 -0.254 0.000 0.960 200 R CB 0.483 30.649 30.300 -0.223 0.000 1.076 200 R HN 0.070 nan 8.270 nan 0.000 0.475 201 P HA -0.058 nan 4.420 nan 0.000 0.265 201 P C 0.803 177.861 177.300 -0.403 0.000 1.187 201 P CA -0.168 62.778 63.100 -0.256 0.000 0.766 201 P CB 0.530 31.995 31.700 -0.390 0.000 0.820 202 L N 3.312 124.244 121.223 -0.485 0.000 2.109 202 L HA 0.087 4.428 4.340 0.002 0.000 0.207 202 L C 0.437 176.783 176.870 -0.873 0.000 1.086 202 L CA 1.867 56.249 54.840 -0.762 0.000 0.760 202 L CB -0.493 40.941 42.059 -1.041 0.000 0.910 202 L HN 0.219 nan 8.230 nan 0.000 0.437 203 F N 0.927 120.671 119.950 -0.343 0.000 2.622 203 F HA 0.397 4.926 4.527 0.002 0.000 0.338 203 F C -2.096 173.337 175.800 -0.612 0.000 1.334 203 F CA -2.550 55.238 58.000 -0.353 0.000 1.179 203 F CB 0.240 39.122 39.000 -0.196 0.000 1.471 203 F HN -0.011 nan 8.300 nan 0.000 0.576 204 P HA 0.132 nan 4.420 nan 0.000 0.230 204 P C 0.690 177.594 177.300 -0.660 0.000 1.791 204 P CA 0.302 62.480 63.100 -1.537 0.000 1.020 204 P CB 0.250 31.170 31.700 -1.300 0.000 1.977 205 G N 2.144 110.798 108.800 -0.244 0.000 2.594 205 G HA2 -0.045 3.917 3.960 0.002 0.000 0.243 205 G HA3 -0.045 3.917 3.960 0.002 0.000 0.243 205 G C 0.922 175.973 174.900 0.251 0.000 1.229 205 G CA -0.365 44.759 45.100 0.039 0.000 0.843 205 G HN 0.170 nan 8.290 nan 0.000 0.578 206 N N -0.086 118.699 118.700 0.142 0.000 2.354 206 N HA 0.076 4.818 4.740 0.002 0.000 0.179 206 N C 0.151 175.733 175.510 0.119 0.000 1.021 206 N CA 1.318 54.455 53.050 0.144 0.000 0.887 206 N CB 0.079 38.616 38.487 0.083 0.000 0.974 206 N HN 0.832 nan 8.380 nan 0.000 0.437 207 D N -3.617 116.839 120.400 0.092 0.000 2.738 207 D HA 0.140 4.781 4.640 0.002 0.000 0.308 207 D C 0.590 176.912 176.300 0.035 0.000 1.311 207 D CA -0.707 53.329 54.000 0.060 0.000 0.799 207 D CB 0.911 41.741 40.800 0.050 0.000 1.332 207 D HN -0.279 nan 8.370 nan 0.000 0.441 208 V N -0.036 119.890 119.914 0.021 0.000 2.282 208 V HA -0.246 3.875 4.120 0.002 0.000 0.249 208 V C 1.896 177.971 176.094 -0.031 0.000 1.057 208 V CA 2.672 64.965 62.300 -0.012 0.000 1.032 208 V CB -0.828 31.002 31.823 0.012 0.000 0.645 208 V HN 0.815 nan 8.190 nan 0.000 0.447 209 D N 0.044 120.468 120.400 0.040 0.000 2.092 209 D HA -0.247 4.394 4.640 0.002 0.000 0.193 209 D C 1.874 178.190 176.300 0.026 0.000 0.994 209 D CA 1.882 55.947 54.000 0.108 0.000 0.828 209 D CB -0.307 40.581 40.800 0.147 0.000 0.963 209 D HN 0.512 nan 8.370 nan 0.000 0.450 210 D N -1.139 119.269 120.400 0.014 0.000 2.219 210 D HA -0.157 4.484 4.640 0.002 0.000 0.205 210 D C 1.931 178.170 176.300 -0.101 0.000 0.970 210 D CA 0.904 54.897 54.000 -0.013 0.000 0.851 210 D CB -0.191 40.619 40.800 0.016 0.000 0.943 210 D HN 0.137 nan 8.370 nan 0.000 0.488 211 Q N 0.018 119.745 119.800 -0.122 0.000 2.050 211 Q HA -0.066 4.275 4.340 0.002 0.000 0.202 211 Q C 2.163 177.898 176.000 -0.442 0.000 0.980 211 Q CA 1.377 57.059 55.803 -0.201 0.000 0.840 211 Q CB -0.426 28.231 28.738 -0.135 0.000 0.898 211 Q HN 0.399 nan 8.270 nan 0.000 0.424 212 L N 0.182 121.063 121.223 -0.570 0.000 2.046 212 L HA -0.225 4.116 4.340 0.002 0.000 0.208 212 L C 2.365 178.635 176.870 -1.001 0.000 1.077 212 L CA 1.383 55.598 54.840 -1.042 0.000 0.747 212 L CB -0.451 40.942 42.059 -1.110 0.000 0.896 212 L HN 0.203 nan 8.230 nan 0.000 0.432 213 K N -0.019 120.074 120.400 -0.512 0.000 2.032 213 K HA -0.195 4.127 4.320 0.002 0.000 0.209 213 K C 2.204 178.637 176.600 -0.278 0.000 1.048 213 K CA 1.406 57.565 56.287 -0.214 0.000 0.927 213 K CB -0.298 32.192 32.500 -0.017 0.000 0.712 213 K HN 0.342 nan 8.250 nan 0.000 0.441 214 R N 0.583 120.917 120.500 -0.277 0.000 2.081 214 R HA -0.033 4.309 4.340 0.002 0.000 0.235 214 R C 2.496 178.651 176.300 -0.242 0.000 1.131 214 R CA 1.100 57.093 56.100 -0.178 0.000 0.960 214 R CB -0.348 29.915 30.300 -0.061 0.000 0.856 214 R HN 0.163 nan 8.270 nan 0.000 0.436 215 I N -0.058 120.137 120.570 -0.625 0.000 2.142 215 I HA -0.277 3.894 4.170 0.002 0.000 0.240 215 I C 1.793 177.800 176.117 -0.183 0.000 1.078 215 I CA 1.276 62.100 61.300 -0.794 0.000 1.343 215 I CB -0.263 37.171 38.000 -0.943 0.000 1.046 215 I HN 0.031 nan 8.210 nan 0.000 0.405 216 F N 0.989 120.838 119.950 -0.167 0.000 2.171 216 F HA -0.109 4.419 4.527 0.002 0.000 0.300 216 F C 2.630 178.430 175.800 0.000 0.000 1.090 216 F CA 1.038 59.047 58.000 0.016 0.000 1.293 216 F CB -1.152 37.946 39.000 0.163 0.000 1.013 216 F HN -0.034 nan 8.300 nan 0.000 0.486 217 R N -0.207 120.225 120.500 -0.114 0.000 2.105 217 R HA -0.174 4.167 4.340 0.002 0.000 0.239 217 R C 2.146 178.421 176.300 -0.042 0.000 1.135 217 R CA 1.410 57.318 56.100 -0.320 0.000 0.967 217 R CB -0.702 29.338 30.300 -0.434 0.000 0.861 217 R HN 0.286 nan 8.270 nan 0.000 0.442 218 L N -0.182 121.073 121.223 0.053 0.000 2.145 218 L HA -0.018 4.323 4.340 0.002 0.000 0.201 218 L C 1.677 178.629 176.870 0.137 0.000 1.075 218 L CA 1.458 56.364 54.840 0.109 0.000 0.773 218 L CB -0.101 42.080 42.059 0.203 0.000 0.936 218 L HN 0.004 nan 8.230 nan 0.000 0.451 219 L N 0.088 121.426 121.223 0.192 0.000 2.307 219 L HA 0.458 4.799 4.340 0.002 0.000 0.211 219 L C 0.838 177.819 176.870 0.185 0.000 1.099 219 L CA 0.803 55.761 54.840 0.196 0.000 0.816 219 L CB -0.880 41.333 42.059 0.256 0.000 0.952 219 L HN 0.430 nan 8.230 nan 0.000 0.455 220 G N -0.831 108.104 108.800 0.224 0.000 3.055 220 G HA2 -0.125 3.836 3.960 0.002 0.000 0.685 220 G HA3 -0.125 3.836 3.960 0.002 0.000 0.685 220 G C -0.268 174.711 174.900 0.132 0.000 1.212 220 G CA -0.634 44.580 45.100 0.190 0.000 0.822 220 G HN -0.078 nan 8.290 nan 0.000 0.610 221 T N 4.510 119.099 114.554 0.059 0.000 2.902 221 T HA 0.443 4.794 4.350 0.002 0.000 0.301 221 T C -1.853 172.727 174.700 -0.201 0.000 1.012 221 T CA 0.076 61.982 62.100 -0.324 0.000 1.151 221 T CB 0.943 69.700 68.868 -0.184 0.000 0.946 221 T HN 0.480 nan 8.240 nan 0.000 0.542 222 P HA 0.235 nan 4.420 nan 0.000 0.276 222 P C 0.171 177.499 177.300 0.047 0.000 1.230 222 P CA -0.540 62.583 63.100 0.038 0.000 0.776 222 P CB 0.341 32.216 31.700 0.292 0.000 0.888 223 T N -1.378 113.219 114.554 0.071 0.000 2.874 223 T HA 0.216 4.567 4.350 0.002 0.000 0.281 223 T C 1.023 175.757 174.700 0.058 0.000 0.994 223 T CA -0.637 61.490 62.100 0.045 0.000 1.015 223 T CB 0.716 69.605 68.868 0.035 0.000 1.028 223 T HN 0.340 nan 8.240 nan 0.000 0.523 224 E N 0.190 120.393 120.200 0.004 0.000 2.401 224 E HA -0.128 4.223 4.350 0.002 0.000 0.199 224 E C 1.801 178.413 176.600 0.021 0.000 1.023 224 E CA 0.866 57.252 56.400 -0.025 0.000 0.859 224 E CB 0.013 29.670 29.700 -0.071 0.000 0.780 224 E HN 0.751 nan 8.360 nan 0.000 0.523 225 E N 0.923 121.146 120.200 0.038 0.000 2.046 225 E HA -0.171 4.180 4.350 0.002 0.000 0.190 225 E C 2.007 178.655 176.600 0.080 0.000 0.982 225 E CA 0.804 57.232 56.400 0.047 0.000 0.800 225 E CB -0.004 29.718 29.700 0.037 0.000 0.756 225 E HN 0.263 nan 8.360 nan 0.000 0.449 226 Q N -0.970 118.896 119.800 0.110 0.000 2.230 226 Q HA -0.097 4.244 4.340 0.002 0.000 0.202 226 Q C 0.257 176.395 176.000 0.230 0.000 0.963 226 Q CA 0.658 56.543 55.803 0.137 0.000 0.866 226 Q CB 0.305 29.125 28.738 0.137 0.000 0.931 226 Q HN 0.231 nan 8.270 nan 0.000 0.452 227 W N 0.248 121.550 121.300 0.003 0.000 1.608 227 W HA 0.344 5.006 4.660 0.002 0.000 0.308 227 W C -2.829 173.671 176.519 -0.032 0.000 0.925 227 W CA -2.818 54.530 57.345 0.005 0.000 1.614 227 W CB 0.704 30.185 29.460 0.035 0.000 1.796 227 W HN -0.050 nan 8.180 nan 0.000 0.407 228 P HA -0.235 nan 4.420 nan 0.000 0.215 228 P C 1.784 179.023 177.300 -0.101 0.000 1.163 228 P CA 3.138 66.249 63.100 0.017 0.000 0.894 228 P CB -0.021 31.705 31.700 0.044 0.000 0.791 229 S N -1.028 114.646 115.700 -0.043 0.000 2.607 229 S HA -0.051 4.420 4.470 0.002 0.000 0.224 229 S C 1.752 176.140 174.600 -0.354 0.000 0.969 229 S CA 0.413 58.535 58.200 -0.129 0.000 0.927 229 S CB -1.393 61.811 63.200 0.008 0.000 0.772 229 S HN 0.221 nan 8.310 nan 0.000 0.533 230 M N 2.335 121.500 119.600 -0.726 0.000 2.159 230 M HA -0.113 4.368 4.480 0.002 0.000 0.263 230 M C 1.979 177.635 176.300 -1.074 0.000 1.063 230 M CA 2.130 56.750 55.300 -1.133 0.000 1.110 230 M CB -1.667 29.894 32.600 -1.731 0.000 1.374 230 M HN 0.346 nan 8.290 nan 0.000 0.411 231 T N -1.550 112.373 114.554 -1.050 0.000 3.007 231 T HA 0.002 4.354 4.350 0.002 0.000 0.270 231 T C 1.517 175.884 174.700 -0.555 0.000 1.107 231 T CA 1.236 62.656 62.100 -1.134 0.000 1.118 231 T CB -0.379 68.019 68.868 -0.783 0.000 0.889 231 T HN 0.594 nan 8.240 nan 0.000 0.506 232 K N 0.454 120.619 120.400 -0.391 0.000 2.400 232 K HA 0.292 4.613 4.320 0.002 0.000 0.194 232 K C 0.349 176.859 176.600 -0.149 0.000 1.033 232 K CA -0.101 56.059 56.287 -0.212 0.000 1.021 232 K CB -0.060 32.347 32.500 -0.155 0.000 0.808 232 K HN 0.386 nan 8.250 nan 0.000 0.505 233 L N 2.542 123.655 121.223 -0.184 0.000 2.453 233 L HA 0.028 4.369 4.340 0.002 0.000 0.272 233 L C -1.392 175.467 176.870 -0.017 0.000 1.182 233 L CA -1.383 53.418 54.840 -0.065 0.000 0.858 233 L CB 0.294 42.337 42.059 -0.027 0.000 1.120 233 L HN -0.085 nan 8.230 nan 0.000 0.474 234 P HA -0.118 nan 4.420 nan 0.000 0.220 234 P C 0.229 177.559 177.300 0.049 0.000 1.148 234 P CA 1.242 64.359 63.100 0.029 0.000 0.803 234 P CB 0.240 31.964 31.700 0.039 0.000 0.782 235 D N -2.171 118.283 120.400 0.090 0.000 2.696 235 D HA 0.057 4.698 4.640 0.002 0.000 0.269 235 D C -0.125 176.245 176.300 0.116 0.000 1.319 235 D CA -0.554 53.512 54.000 0.111 0.000 0.826 235 D CB -0.206 40.682 40.800 0.147 0.000 1.086 235 D HN 0.194 nan 8.370 nan 0.000 0.481 236 Y N 2.220 122.400 120.300 -0.199 0.000 2.610 236 Y HA -0.000 4.551 4.550 0.002 0.000 0.332 236 Y C -0.093 175.643 175.900 -0.273 0.000 1.201 236 Y CA 0.461 58.215 58.100 -0.576 0.000 1.465 236 Y CB 0.445 38.520 38.460 -0.641 0.000 1.283 236 Y HN -0.269 nan 8.280 nan 0.000 0.563 237 K N 7.592 127.413 120.400 -0.965 0.000 2.422 237 K HA 0.334 4.655 4.320 0.002 0.000 0.251 237 K C -2.868 173.120 176.600 -1.020 0.000 0.933 237 K CA -2.093 53.741 56.287 -0.756 0.000 0.798 237 K CB 1.994 34.324 32.500 -0.282 0.000 1.238 237 K HN 0.394 nan 8.250 nan 0.000 0.428 238 P HA 0.104 nan 4.420 nan 0.000 0.280 238 P C -1.124 176.033 177.300 -0.238 0.000 1.386 238 P CA -0.200 62.674 63.100 -0.376 0.000 0.899 238 P CB 0.085 31.688 31.700 -0.160 0.000 1.098 239 Y N 4.470 124.727 120.300 -0.072 0.000 2.330 239 Y HA 0.223 4.774 4.550 0.002 0.000 0.341 239 Y C -1.149 174.659 175.900 -0.154 0.000 1.278 239 Y CA -1.583 56.514 58.100 -0.006 0.000 1.453 239 Y CB -0.806 37.813 38.460 0.265 0.000 1.342 239 Y HN 0.354 nan 8.280 nan 0.000 0.590 240 P HA 0.049 nan 4.420 nan 0.000 0.269 240 P C -0.562 176.432 177.300 -0.510 0.000 1.215 240 P CA -0.030 62.865 63.100 -0.342 0.000 0.780 240 P CB 0.459 31.910 31.700 -0.414 0.000 0.898 241 M N 2.561 121.975 119.600 -0.310 0.000 3.213 241 M HA 0.170 4.651 4.480 0.002 0.000 0.275 241 M C -0.543 175.689 176.300 -0.114 0.000 1.424 241 M CA -0.232 54.959 55.300 -0.181 0.000 1.561 241 M CB -1.441 31.110 32.600 -0.083 0.000 1.109 241 M HN 0.323 nan 8.290 nan 0.000 0.552 242 Y N 1.903 122.244 120.300 0.068 0.000 2.397 242 Y HA 0.197 4.748 4.550 0.002 0.000 0.335 242 Y C -1.414 174.521 175.900 0.058 0.000 1.213 242 Y CA -1.983 56.161 58.100 0.073 0.000 1.391 242 Y CB -0.461 38.062 38.460 0.105 0.000 1.293 242 Y HN 0.454 nan 8.280 nan 0.000 0.557 243 P HA -0.054 nan 4.420 nan 0.000 0.257 243 P C -0.800 176.580 177.300 0.134 0.000 1.162 243 P CA 0.239 63.421 63.100 0.138 0.000 0.762 243 P CB 0.179 31.945 31.700 0.110 0.000 0.753 244 A N 3.647 126.531 122.820 0.107 0.000 2.473 244 A HA 0.292 4.613 4.320 0.002 0.000 0.282 244 A C 0.858 178.486 177.584 0.073 0.000 1.163 244 A CA 0.048 52.143 52.037 0.097 0.000 0.827 244 A CB -0.674 18.376 19.000 0.083 0.000 1.098 244 A HN 0.543 nan 8.150 nan 0.000 0.515 245 T N 0.523 115.118 114.554 0.068 0.000 3.316 245 T HA 0.233 4.584 4.350 0.002 0.000 0.341 245 T C 0.950 175.669 174.700 0.031 0.000 1.397 245 T CA 0.229 62.354 62.100 0.042 0.000 1.085 245 T CB 0.310 69.195 68.868 0.030 0.000 1.160 245 T HN 0.645 nan 8.240 nan 0.000 0.694 246 T N 1.688 116.261 114.554 0.031 0.000 3.007 246 T HA -0.042 4.310 4.350 0.002 0.000 0.270 246 T C 1.079 175.781 174.700 0.004 0.000 1.107 246 T CA 0.561 62.675 62.100 0.024 0.000 1.118 246 T CB -0.657 68.228 68.868 0.029 0.000 0.889 246 T HN 0.603 nan 8.240 nan 0.000 0.506 247 S N 2.576 118.275 115.700 -0.001 0.000 4.051 247 S HA 0.208 4.679 4.470 0.002 0.000 0.215 247 S C 0.834 175.413 174.600 -0.034 0.000 1.289 247 S CA -0.360 57.830 58.200 -0.017 0.000 0.907 247 S CB -0.097 63.095 63.200 -0.013 0.000 1.603 247 S HN 0.269 nan 8.310 nan 0.000 0.453 248 L N 2.107 123.301 121.223 -0.048 0.000 2.642 248 L HA -0.048 4.293 4.340 0.002 0.000 0.236 248 L C 2.060 178.869 176.870 -0.102 0.000 1.169 248 L CA 0.710 55.502 54.840 -0.080 0.000 0.851 248 L CB -0.915 41.083 42.059 -0.103 0.000 0.968 248 L HN 0.469 nan 8.230 nan 0.000 0.453 249 V N -0.654 119.212 119.914 -0.080 0.000 2.317 249 V HA -0.342 3.780 4.120 0.002 0.000 0.251 249 V C 2.111 178.153 176.094 -0.086 0.000 1.065 249 V CA 1.962 64.214 62.300 -0.079 0.000 1.049 249 V CB -0.799 30.991 31.823 -0.055 0.000 0.651 249 V HN 0.593 nan 8.190 nan 0.000 0.450 250 N N -0.288 118.365 118.700 -0.078 0.000 2.459 250 N HA -0.040 4.702 4.740 0.002 0.000 0.181 250 N C 1.535 176.981 175.510 -0.107 0.000 1.046 250 N CA 0.991 53.993 53.050 -0.080 0.000 0.904 250 N CB 0.369 38.818 38.487 -0.064 0.000 0.964 250 N HN 0.445 nan 8.380 nan 0.000 0.444 251 V N -0.093 119.743 119.914 -0.131 0.000 3.565 251 V HA 0.124 4.246 4.120 0.002 0.000 0.260 251 V C 0.647 176.621 176.094 -0.200 0.000 1.231 251 V CA 0.400 62.596 62.300 -0.173 0.000 1.100 251 V CB 0.757 32.460 31.823 -0.200 0.000 0.807 251 V HN -0.028 nan 8.190 nan 0.000 0.454 252 V N 1.817 121.618 119.914 -0.188 0.000 2.575 252 V HA 0.388 4.509 4.120 0.002 0.000 0.281 252 V C -1.961 174.033 176.094 -0.166 0.000 1.087 252 V CA -0.895 61.276 62.300 -0.216 0.000 1.193 252 V CB 1.326 32.967 31.823 -0.303 0.000 1.426 252 V HN 0.352 nan 8.190 nan 0.000 0.623 253 P HA 0.002 nan 4.420 nan 0.000 0.226 253 P C 1.026 178.278 177.300 -0.079 0.000 1.153 253 P CA 0.844 63.887 63.100 -0.095 0.000 0.777 253 P CB 0.159 31.810 31.700 -0.082 0.000 0.794 254 K N -0.673 119.675 120.400 -0.086 0.000 2.446 254 K HA 0.204 4.525 4.320 0.002 0.000 0.203 254 K C -0.021 176.546 176.600 -0.055 0.000 1.027 254 K CA -0.414 55.837 56.287 -0.058 0.000 1.166 254 K CB -0.042 32.429 32.500 -0.048 0.000 0.869 254 K HN 0.162 nan 8.250 nan 0.000 0.504 255 L N 2.428 123.596 121.223 -0.090 0.000 2.307 255 L HA 0.214 4.555 4.340 0.002 0.000 0.284 255 L C -0.221 176.622 176.870 -0.044 0.000 1.023 255 L CA -0.669 54.119 54.840 -0.088 0.000 0.810 255 L CB 1.099 43.018 42.059 -0.232 0.000 1.231 255 L HN 0.144 nan 8.230 nan 0.000 0.423 256 N N 3.428 122.142 118.700 0.024 0.000 2.326 256 N HA 0.142 4.883 4.740 0.002 0.000 0.239 256 N C 0.924 176.446 175.510 0.019 0.000 1.301 256 N CA 0.227 53.298 53.050 0.035 0.000 0.909 256 N CB 0.107 38.642 38.487 0.081 0.000 1.156 256 N HN 0.664 nan 8.380 nan 0.000 0.462 257 A N -0.139 122.695 122.820 0.023 0.000 1.948 257 A HA -0.234 4.087 4.320 0.002 0.000 0.220 257 A C 2.173 179.788 177.584 0.051 0.000 1.177 257 A CA 2.377 54.427 52.037 0.022 0.000 0.636 257 A CB -1.413 17.602 19.000 0.024 0.000 0.815 257 A HN 0.828 nan 8.150 nan 0.000 0.449 258 T N -1.124 113.490 114.554 0.100 0.000 2.737 258 T HA 0.018 4.370 4.350 0.002 0.000 0.265 258 T C 1.893 176.683 174.700 0.150 0.000 1.038 258 T CA 1.917 64.126 62.100 0.183 0.000 1.144 258 T CB -0.579 68.421 68.868 0.221 0.000 0.866 258 T HN 0.542 nan 8.240 nan 0.000 0.434 259 G N 0.953 109.797 108.800 0.073 0.000 2.418 259 G HA2 -0.194 3.767 3.960 0.002 0.000 0.217 259 G HA3 -0.194 3.767 3.960 0.002 0.000 0.217 259 G C 1.812 176.574 174.900 -0.229 0.000 1.158 259 G CA 0.483 45.424 45.100 -0.264 0.000 0.771 259 G HN 0.454 nan 8.290 nan 0.000 0.545 260 R N 0.034 120.442 120.500 -0.153 0.000 2.081 260 R HA -0.067 4.275 4.340 0.002 0.000 0.235 260 R C 2.284 178.529 176.300 -0.092 0.000 1.131 260 R CA 1.458 57.466 56.100 -0.153 0.000 0.960 260 R CB -0.445 29.790 30.300 -0.109 0.000 0.856 260 R HN 0.441 nan 8.270 nan 0.000 0.436 261 D N 0.490 120.878 120.400 -0.020 0.000 2.106 261 D HA -0.212 4.430 4.640 0.002 0.000 0.191 261 D C 1.812 178.102 176.300 -0.017 0.000 0.997 261 D CA 1.137 55.162 54.000 0.042 0.000 0.834 261 D CB 0.003 40.898 40.800 0.159 0.000 0.956 261 D HN 0.037 nan 8.370 nan 0.000 0.448 262 L N 0.066 121.157 121.223 -0.221 0.000 2.017 262 L HA -0.063 4.278 4.340 0.002 0.000 0.208 262 L C 2.107 178.887 176.870 -0.149 0.000 1.073 262 L CA 1.465 56.031 54.840 -0.456 0.000 0.745 262 L CB -0.998 40.507 42.059 -0.925 0.000 0.894 262 L HN 0.271 nan 8.230 nan 0.000 0.432 263 L N -0.308 120.882 121.223 -0.055 0.000 2.012 263 L HA -0.251 4.091 4.340 0.002 0.000 0.210 263 L C 2.555 179.377 176.870 -0.079 0.000 1.073 263 L CA 2.227 57.046 54.840 -0.035 0.000 0.748 263 L CB -0.989 40.917 42.059 -0.256 0.000 0.891 263 L HN 0.526 nan 8.230 nan 0.000 0.431 264 Q N -0.329 119.429 119.800 -0.070 0.000 2.170 264 Q HA -0.193 4.148 4.340 0.002 0.000 0.203 264 Q C 1.960 177.955 176.000 -0.008 0.000 0.976 264 Q CA 1.851 57.633 55.803 -0.035 0.000 0.858 264 Q CB -0.368 28.363 28.738 -0.011 0.000 0.907 264 Q HN 0.599 nan 8.270 nan 0.000 0.433 265 N N -0.645 118.053 118.700 -0.004 0.000 2.331 265 N HA -0.040 4.701 4.740 0.002 0.000 0.180 265 N C 1.485 177.005 175.510 0.016 0.000 1.019 265 N CA 0.783 53.845 53.050 0.020 0.000 0.881 265 N CB 0.049 38.562 38.487 0.043 0.000 0.972 265 N HN 0.318 nan 8.380 nan 0.000 0.435 266 L N 0.337 121.551 121.223 -0.015 0.000 2.131 266 L HA 0.036 4.377 4.340 0.002 0.000 0.206 266 L C 1.118 177.957 176.870 -0.051 0.000 1.087 266 L CA 0.635 55.463 54.840 -0.021 0.000 0.767 266 L CB -0.095 41.938 42.059 -0.043 0.000 0.917 266 L HN 0.011 nan 8.230 nan 0.000 0.441 267 L N 1.250 122.399 121.223 -0.124 0.000 2.934 267 L HA 0.136 4.477 4.340 0.002 0.000 0.233 267 L C -0.156 176.786 176.870 0.120 0.000 1.358 267 L CA -0.150 54.542 54.840 -0.248 0.000 1.233 267 L CB -0.362 41.486 42.059 -0.352 0.000 1.594 267 L HN 0.042 nan 8.230 nan 0.000 0.439 268 K N -0.465 120.070 120.400 0.225 0.000 2.156 268 K HA 0.221 4.542 4.320 0.002 0.000 0.271 268 K C 0.707 177.430 176.600 0.205 0.000 0.995 268 K CA -0.333 56.063 56.287 0.182 0.000 0.890 268 K CB 2.120 34.656 32.500 0.059 0.000 1.073 268 K HN 0.197 nan 8.250 nan 0.000 0.454 269 C N 1.340 120.683 119.300 0.071 0.000 2.453 269 C HA -0.078 4.384 4.460 0.002 0.000 0.277 269 C C 1.410 175.896 174.990 -0.839 0.000 1.262 269 C CA 0.204 59.118 59.018 -0.173 0.000 1.718 269 C CB -0.698 27.104 27.740 0.103 0.000 2.031 269 C HN 0.817 nan 8.230 nan 0.000 0.480 270 N N 1.766 119.908 118.700 -0.930 0.000 2.438 270 N HA 0.024 4.766 4.740 0.002 0.000 0.267 270 N C -1.513 173.625 175.510 -0.621 0.000 1.222 270 N CA -0.927 51.317 53.050 -1.342 0.000 0.930 270 N CB 1.069 39.070 38.487 -0.811 0.000 1.083 270 N HN 0.218 nan 8.380 nan 0.000 0.476 271 P HA -0.160 nan 4.420 nan 0.000 0.218 271 P C 1.195 178.432 177.300 -0.105 0.000 1.148 271 P CA 0.909 63.900 63.100 -0.180 0.000 0.822 271 P CB 0.190 31.849 31.700 -0.068 0.000 0.784 272 V N 0.842 120.686 119.914 -0.116 0.000 2.626 272 V HA -0.208 3.913 4.120 0.002 0.000 0.252 272 V C 2.464 178.533 176.094 -0.042 0.000 1.067 272 V CA 1.734 64.003 62.300 -0.051 0.000 1.081 272 V CB -1.583 30.225 31.823 -0.025 0.000 0.686 272 V HN 0.259 nan 8.190 nan 0.000 0.468 273 Q N 0.074 119.830 119.800 -0.072 0.000 2.472 273 Q HA 0.043 4.384 4.340 0.002 0.000 0.208 273 Q C 0.976 176.977 176.000 0.001 0.000 0.958 273 Q CA 0.187 55.971 55.803 -0.032 0.000 0.932 273 Q CB -0.080 28.635 28.738 -0.038 0.000 1.007 273 Q HN 0.534 nan 8.270 nan 0.000 0.508 274 R N 1.893 122.396 120.500 0.004 0.000 2.442 274 R HA 0.151 4.492 4.340 0.002 0.000 0.291 274 R C -0.108 176.218 176.300 0.044 0.000 1.069 274 R CA -0.440 55.685 56.100 0.041 0.000 1.022 274 R CB 0.308 30.646 30.300 0.063 0.000 0.976 274 R HN 0.157 nan 8.270 nan 0.000 0.443 275 I N 0.280 120.882 120.570 0.053 0.000 2.754 275 I HA 0.069 4.240 4.170 0.002 0.000 0.285 275 I C 0.757 176.914 176.117 0.067 0.000 1.166 275 I CA -0.059 61.279 61.300 0.063 0.000 1.417 275 I CB 0.693 38.740 38.000 0.078 0.000 1.382 275 I HN 0.486 nan 8.210 nan 0.000 0.588 276 S N 3.875 119.618 115.700 0.072 0.000 2.681 276 S HA 0.687 5.158 4.470 0.002 0.000 0.270 276 S C 1.173 175.828 174.600 0.091 0.000 1.209 276 S CA -0.268 57.983 58.200 0.085 0.000 0.988 276 S CB 1.210 64.456 63.200 0.077 0.000 1.006 276 S HN 1.020 nan 8.310 nan 0.000 0.558 277 A N 0.460 123.346 122.820 0.110 0.000 1.898 277 A HA -0.004 4.317 4.320 0.002 0.000 0.216 277 A C 2.122 179.724 177.584 0.030 0.000 1.181 277 A CA 1.402 53.474 52.037 0.058 0.000 0.620 277 A CB -1.152 17.870 19.000 0.036 0.000 0.819 277 A HN 0.951 nan 8.150 nan 0.000 0.442 278 E N -0.307 119.921 120.200 0.048 0.000 2.085 278 E HA -0.221 4.131 4.350 0.002 0.000 0.194 278 E C 2.028 178.664 176.600 0.061 0.000 0.994 278 E CA 1.538 57.961 56.400 0.038 0.000 0.801 278 E CB -0.137 29.592 29.700 0.048 0.000 0.743 278 E HN 0.745 nan 8.360 nan 0.000 0.453 279 E N 0.191 120.440 120.200 0.082 0.000 2.072 279 E HA -0.129 4.222 4.350 0.002 0.000 0.190 279 E C 2.039 178.736 176.600 0.163 0.000 0.982 279 E CA 0.727 57.192 56.400 0.108 0.000 0.803 279 E CB -0.068 29.693 29.700 0.101 0.000 0.755 279 E HN 0.197 nan 8.360 nan 0.000 0.453 280 A N 1.131 124.045 122.820 0.156 0.000 1.940 280 A HA -0.160 4.162 4.320 0.002 0.000 0.219 280 A C 2.138 179.933 177.584 0.351 0.000 1.176 280 A CA 1.066 53.234 52.037 0.218 0.000 0.631 280 A CB -0.559 18.518 19.000 0.129 0.000 0.814 280 A HN 0.144 nan 8.150 nan 0.000 0.446 281 L N -0.758 120.570 121.223 0.175 0.000 2.291 281 L HA -0.129 4.212 4.340 0.002 0.000 0.214 281 L C 2.088 179.092 176.870 0.224 0.000 1.120 281 L CA 0.681 55.563 54.840 0.069 0.000 0.799 281 L CB -0.204 41.757 42.059 -0.163 0.000 0.925 281 L HN 0.338 nan 8.230 nan 0.000 0.446 282 Q N -1.327 118.604 119.800 0.217 0.000 2.403 282 Q HA 0.036 4.377 4.340 0.002 0.000 0.203 282 Q C 0.458 176.603 176.000 0.242 0.000 0.932 282 Q CA 0.211 56.131 55.803 0.196 0.000 0.945 282 Q CB -0.298 28.513 28.738 0.122 0.000 1.045 282 Q HN 0.419 nan 8.270 nan 0.000 0.511 283 H N 2.397 121.628 119.070 0.268 0.000 2.928 283 H HA -0.008 4.549 4.556 0.002 0.000 0.338 283 H C -1.446 174.014 175.328 0.221 0.000 1.047 283 H CA -1.186 54.999 56.048 0.229 0.000 1.435 283 H CB 1.352 31.247 29.762 0.223 0.000 1.428 283 H HN -0.121 nan 8.280 nan 0.000 0.590 284 P HA -0.229 nan 4.420 nan 0.000 0.217 284 P C 1.331 178.739 177.300 0.180 0.000 1.148 284 P CA 1.211 64.321 63.100 0.017 0.000 0.828 284 P CB -0.253 31.383 31.700 -0.107 0.000 0.783 285 Y N 0.195 120.644 120.300 0.249 0.000 2.096 285 Y HA -0.211 4.340 4.550 0.002 0.000 0.276 285 Y C 0.795 176.632 175.900 -0.106 0.000 1.209 285 Y CA 1.105 59.209 58.100 0.006 0.000 1.137 285 Y CB -1.163 37.153 38.460 -0.240 0.000 0.956 285 Y HN -0.229 nan 8.280 nan 0.000 0.506 286 F N -0.230 119.775 119.950 0.093 0.000 2.371 286 F HA 0.453 4.981 4.527 0.002 0.000 0.329 286 F C 0.481 176.259 175.800 -0.037 0.000 1.107 286 F CA -0.239 57.733 58.000 -0.047 0.000 1.137 286 F CB 1.363 40.449 39.000 0.145 0.000 1.214 286 F HN -0.279 nan 8.300 nan 0.000 0.536 287 S N 0.837 116.604 115.700 0.111 0.000 3.225 287 S HA 0.467 4.938 4.470 0.002 0.000 0.128 287 S C -0.828 173.753 174.600 -0.032 0.000 0.806 287 S CA -0.196 58.026 58.200 0.037 0.000 0.814 287 S CB -0.389 62.827 63.200 0.027 0.000 1.476 287 S HN 1.024 nan 8.310 nan 0.000 0.608 288 D N 0.000 120.358 120.400 -0.070 0.000 6.856 288 D HA 0.000 4.641 4.640 0.002 0.000 0.175 288 D CA 0.000 nan 54.000 nan 0.000 0.868 288 D CB 0.000 nan 40.800 nan 0.000 0.688 288 D HN 0.000 nan 8.370 nan 0.000 0.683