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 3kv5_1_A DATA FIRST_RESID 33 DATA SEQUENCE PPPPPVYCVC RQPYDVNRFM IECDICKDWF HGSCVGVEEH HAVDIDLYHC DATA SEQUENCE PNCAVLHGSS LMKKRRNWHR HDYTEIDDGS KPVQAGTRTF IKELRSRVFP DATA SEQUENCE SADEIIIKMH GSQLTQRYLE KHGFDVPIMV PKLDDLGLRL PSPTFSVMDV DATA SEQUENCE ERYVGGDKVI DVIDVARQAD SKMTLHNYVK YFMNPNRPKV LNVISLEFSD DATA SEQUENCE TKMSELVEVP DIAKKLSWVE NYWPDDSVFP KPFVQKYCLM GVQDSYTDFH DATA SEQUENCE IDFGGTSVWY HVLWGEKIFY LIKPTDENLA RYESWSSSVT QSEVFFGDKV DATA SEQUENCE DKCYKCVVKQ GHTLFVPTGW IHAVLTSQDC MAFGGNFLHN LNIGMQLRCY DATA SEQUENCE EMEKRLKTPD LFKFPFFEAI CWFVAKNLLE TLKELREDGF QPQTYLVQGV DATA SEQUENCE KALHTALKLW MKKELVSEHA FEIPDNVRPG HLIKELSKVI RAIEEEN 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 33 P HA 0.000 nan 4.420 nan 0.000 0.216 33 P C 0.000 177.288 177.300 -0.020 0.000 1.155 33 P CA 0.000 63.091 63.100 -0.015 0.000 0.800 33 P CB 0.000 31.692 31.700 -0.013 0.000 0.726 34 P HA 0.205 nan 4.420 nan 0.000 0.265 34 P C -2.147 175.132 177.300 -0.035 0.000 1.187 34 P CA -0.269 62.812 63.100 -0.031 0.000 0.766 34 P CB 0.058 31.739 31.700 -0.032 0.000 0.820 35 P HA 0.165 nan 4.420 nan 0.000 0.276 35 P C -2.368 174.897 177.300 -0.060 0.000 1.230 35 P CA -1.211 61.859 63.100 -0.050 0.000 0.776 35 P CB -0.153 31.511 31.700 -0.060 0.000 0.888 36 P HA 0.086 nan 4.420 nan 0.000 0.264 36 P C -2.189 175.062 177.300 -0.082 0.000 1.183 36 P CA -0.882 62.191 63.100 -0.045 0.000 0.763 36 P CB -0.693 30.992 31.700 -0.024 0.000 0.807 37 P HA 0.045 nan 4.420 nan 0.000 0.264 37 P C -0.226 176.955 177.300 -0.199 0.000 1.229 37 P CA 0.169 63.165 63.100 -0.175 0.000 0.780 37 P CB 0.365 32.027 31.700 -0.062 0.000 0.808 38 V N 2.357 122.023 119.914 -0.414 0.000 3.001 38 V HA 0.708 4.822 4.120 -0.009 0.000 0.314 38 V C -1.029 174.650 176.094 -0.692 0.000 1.099 38 V CA -0.974 61.148 62.300 -0.297 0.000 0.989 38 V CB 1.846 33.593 31.823 -0.126 0.000 1.040 38 V HN 0.357 nan 8.190 nan 0.000 0.434 39 Y N 0.177 120.409 120.300 -0.113 0.000 2.705 39 Y HA 0.784 5.329 4.550 -0.009 0.000 0.332 39 Y C 0.557 176.292 175.900 -0.275 0.000 1.157 39 Y CA -0.099 57.869 58.100 -0.221 0.000 1.091 39 Y CB 0.881 39.198 38.460 -0.238 0.000 1.301 39 Y HN 1.313 nan 8.280 nan 0.000 0.488 40 C N -0.511 118.601 119.300 -0.313 0.000 0.168 40 C HA -0.215 4.239 4.460 -0.009 0.000 0.017 40 C C 1.894 176.841 174.990 -0.071 0.000 0.171 40 C CA 0.426 59.214 59.018 -0.384 0.000 0.499 40 C CB -1.292 26.244 27.740 -0.340 0.000 3.212 40 C HN 1.234 nan 8.230 nan 0.000 1.118 41 V N 0.635 120.649 119.914 0.167 0.000 3.041 41 V HA 0.006 4.120 4.120 -0.009 0.000 0.260 41 V C 2.157 178.325 176.094 0.124 0.000 1.105 41 V CA 2.305 64.718 62.300 0.189 0.000 1.125 41 V CB -1.647 30.324 31.823 0.248 0.000 0.730 41 V HN 1.547 nan 8.190 nan 0.000 0.479 42 C N -0.847 118.531 119.300 0.129 0.000 2.562 42 C HA 0.367 4.821 4.460 -0.009 0.000 0.266 42 C C 1.350 176.394 174.990 0.090 0.000 1.382 42 C CA -0.768 58.327 59.018 0.128 0.000 1.742 42 C CB -1.332 26.526 27.740 0.198 0.000 1.812 42 C HN 0.625 nan 8.230 nan 0.000 0.559 43 R N 0.726 121.257 120.500 0.051 0.000 3.205 43 R HA -0.123 4.212 4.340 -0.009 0.000 0.249 43 R C -0.533 175.794 176.300 0.046 0.000 0.937 43 R CA 0.935 57.042 56.100 0.012 0.000 0.641 43 R CB -1.915 28.386 30.300 0.001 0.000 1.114 43 R HN 0.716 nan 8.270 nan 0.000 0.451 44 Q N 0.448 120.310 119.800 0.102 0.000 2.297 44 Q HA 0.534 4.869 4.340 -0.009 0.000 0.268 44 Q C -1.976 174.140 176.000 0.193 0.000 1.045 44 Q CA -1.934 53.959 55.803 0.152 0.000 0.861 44 Q CB 1.917 30.799 28.738 0.240 0.000 1.344 44 Q HN 0.057 nan 8.270 nan 0.000 0.452 45 P HA 0.045 nan 4.420 nan 0.000 0.274 45 P C -0.619 176.877 177.300 0.327 0.000 1.237 45 P CA -0.271 62.969 63.100 0.233 0.000 0.793 45 P CB 0.535 32.320 31.700 0.142 0.000 0.977 46 Y N 1.256 121.677 120.300 0.201 0.000 2.805 46 Y HA -0.049 4.496 4.550 -0.009 0.000 0.337 46 Y C 0.465 176.414 175.900 0.083 0.000 1.252 46 Y CA 0.355 58.497 58.100 0.070 0.000 1.515 46 Y CB 0.344 38.759 38.460 -0.075 0.000 1.305 46 Y HN 0.302 nan 8.280 nan 0.000 0.600 47 D N 5.902 126.104 120.400 -0.330 0.000 2.358 47 D HA 0.023 4.658 4.640 -0.009 0.000 0.253 47 D C 0.161 176.066 176.300 -0.659 0.000 1.288 47 D CA -0.288 53.487 54.000 -0.375 0.000 0.950 47 D CB 1.312 42.063 40.800 -0.081 0.000 1.197 47 D HN 0.501 nan 8.370 nan 0.000 0.550 48 V N 3.992 123.364 119.914 -0.903 0.000 2.944 48 V HA -0.179 3.935 4.120 -0.009 0.000 0.265 48 V C 0.963 176.945 176.094 -0.186 0.000 1.125 48 V CA 1.600 63.550 62.300 -0.582 0.000 1.145 48 V CB -0.349 31.287 31.823 -0.312 0.000 0.725 48 V HN 0.464 nan 8.190 nan 0.000 0.510 49 N N 0.188 118.798 118.700 -0.151 0.000 2.336 49 N HA 0.120 4.854 4.740 -0.009 0.000 0.189 49 N C 0.533 176.038 175.510 -0.008 0.000 1.113 49 N CA 0.227 53.243 53.050 -0.056 0.000 0.858 49 N CB 0.186 38.640 38.487 -0.056 0.000 0.970 49 N HN 0.524 nan 8.380 nan 0.000 0.471 50 R N 0.196 120.703 120.500 0.012 0.000 2.589 50 R HA 0.263 4.597 4.340 -0.009 0.000 0.293 50 R C -0.703 175.703 176.300 0.176 0.000 0.963 50 R CA -0.872 55.273 56.100 0.076 0.000 0.905 50 R CB 1.420 31.726 30.300 0.009 0.000 1.144 50 R HN -0.073 nan 8.270 nan 0.000 0.459 51 F N 3.997 123.973 119.950 0.042 0.000 2.543 51 F HA 0.211 4.733 4.527 -0.009 0.000 0.375 51 F C -0.495 175.341 175.800 0.061 0.000 1.075 51 F CA 0.444 58.458 58.000 0.024 0.000 1.225 51 F CB 0.369 39.362 39.000 -0.012 0.000 1.099 51 F HN 0.335 nan 8.300 nan 0.000 0.561 52 M N 7.715 126.883 119.600 -0.719 0.000 2.619 52 M HA 0.496 4.970 4.480 -0.009 0.000 0.297 52 M C -1.374 174.309 176.300 -1.029 0.000 1.229 52 M CA -0.902 53.960 55.300 -0.730 0.000 0.860 52 M CB 2.654 35.081 32.600 -0.288 0.000 1.741 52 M HN 0.667 nan 8.290 nan 0.000 0.462 53 I N 0.625 120.732 120.570 -0.773 0.000 2.865 53 I HA 0.412 4.577 4.170 -0.009 0.000 0.302 53 I C -1.246 174.649 176.117 -0.369 0.000 1.140 53 I CA -0.381 60.530 61.300 -0.648 0.000 1.021 53 I CB 2.503 40.085 38.000 -0.696 0.000 1.233 53 I HN 0.775 nan 8.210 nan 0.000 0.427 54 E N 6.146 126.186 120.200 -0.266 0.000 2.156 54 E HA 0.228 4.573 4.350 -0.009 0.000 0.279 54 E C -1.270 175.562 176.600 0.387 0.000 0.965 54 E CA -0.684 55.772 56.400 0.094 0.000 0.789 54 E CB 1.511 31.243 29.700 0.054 0.000 1.098 54 E HN 0.732 nan 8.360 nan 0.000 0.397 55 C N 4.750 124.384 119.300 0.558 0.000 2.629 55 C HA 0.070 4.525 4.460 -0.009 0.000 0.410 55 C C 1.398 176.519 174.990 0.218 0.000 1.339 55 C CA -0.045 59.199 59.018 0.377 0.000 1.810 55 C CB -0.357 27.584 27.740 0.335 0.000 2.549 55 C HN 0.967 nan 8.230 nan 0.000 0.589 56 D N 3.023 123.510 120.400 0.145 0.000 2.312 56 D HA -0.063 4.571 4.640 -0.009 0.000 0.211 56 D C 1.547 177.832 176.300 -0.026 0.000 0.964 56 D CA 1.115 55.166 54.000 0.085 0.000 0.877 56 D CB 0.174 41.040 40.800 0.110 0.000 0.924 56 D HN 0.600 nan 8.370 nan 0.000 0.515 57 I N 0.366 120.862 120.570 -0.124 0.000 2.368 57 I HA -0.084 4.080 4.170 -0.009 0.000 0.238 57 I C 2.497 178.557 176.117 -0.095 0.000 1.076 57 I CA 0.642 61.803 61.300 -0.233 0.000 1.397 57 I CB -1.418 36.305 38.000 -0.462 0.000 1.141 57 I HN 0.321 nan 8.210 nan 0.000 0.430 58 C N 0.038 119.330 119.300 -0.012 0.000 2.594 58 C HA 0.229 4.684 4.460 -0.009 0.000 0.265 58 C C 1.290 176.330 174.990 0.084 0.000 1.351 58 C CA -0.399 58.648 59.018 0.049 0.000 1.744 58 C CB -0.450 27.354 27.740 0.105 0.000 1.890 58 C HN 0.523 nan 8.230 nan 0.000 0.551 59 K N 0.556 121.034 120.400 0.130 0.000 3.407 59 K HA -0.181 4.133 4.320 -0.009 0.000 0.312 59 K C -0.378 176.330 176.600 0.180 0.000 1.302 59 K CA 1.534 57.911 56.287 0.150 0.000 0.931 59 K CB -2.099 30.443 32.500 0.071 0.000 1.257 59 K HN 0.741 nan 8.250 nan 0.000 0.454 60 D N -1.011 119.521 120.400 0.220 0.000 2.387 60 D HA 0.397 5.031 4.640 -0.009 0.000 0.251 60 D C -0.375 176.079 176.300 0.257 0.000 1.141 60 D CA -0.157 53.901 54.000 0.097 0.000 0.987 60 D CB 0.460 41.215 40.800 -0.073 0.000 1.116 60 D HN -0.005 nan 8.370 nan 0.000 0.491 61 W N 0.998 122.102 121.300 -0.327 0.000 2.606 61 W HA 0.472 5.127 4.660 -0.009 0.000 0.332 61 W C -0.810 175.308 176.519 -0.668 0.000 1.052 61 W CA -0.725 56.426 57.345 -0.324 0.000 1.223 61 W CB 0.596 29.853 29.460 -0.339 0.000 1.383 61 W HN 0.111 nan 8.180 nan 0.000 0.524 62 F N 0.823 120.785 119.950 0.021 0.000 2.551 62 F HA 0.317 4.838 4.527 -0.009 0.000 0.316 62 F C 0.266 175.957 175.800 -0.181 0.000 1.089 62 F CA -1.355 56.599 58.000 -0.077 0.000 0.915 62 F CB 1.158 40.180 39.000 0.036 0.000 1.186 62 F HN 0.183 nan 8.300 nan 0.000 0.456 63 H N 0.873 120.018 119.070 0.125 0.000 2.929 63 H HA 0.175 4.725 4.556 -0.009 0.000 0.317 63 H C 1.234 176.571 175.328 0.014 0.000 1.031 63 H CA 0.276 56.341 56.048 0.029 0.000 1.466 63 H CB 1.128 30.946 29.762 0.092 0.000 1.482 63 H HN 0.953 nan 8.280 nan 0.000 0.561 64 G N 1.802 110.621 108.800 0.031 0.000 2.442 64 G HA2 -0.352 3.602 3.960 -0.009 0.000 0.219 64 G HA3 -0.352 3.602 3.960 -0.009 0.000 0.219 64 G C 1.831 176.848 174.900 0.196 0.000 1.141 64 G CA 0.987 46.156 45.100 0.116 0.000 0.763 64 G HN 0.649 nan 8.290 nan 0.000 0.554 65 S N -0.466 115.361 115.700 0.211 0.000 2.419 65 S HA -0.137 4.327 4.470 -0.009 0.000 0.233 65 S C 2.225 176.927 174.600 0.169 0.000 1.016 65 S CA 1.341 59.642 58.200 0.169 0.000 0.974 65 S CB -0.740 62.532 63.200 0.121 0.000 0.786 65 S HN 0.347 nan 8.310 nan 0.000 0.492 66 C N 1.319 120.750 119.300 0.218 0.000 2.485 66 C HA 0.230 4.684 4.460 -0.009 0.000 0.278 66 C C 2.358 177.459 174.990 0.186 0.000 1.356 66 C CA 0.400 59.548 59.018 0.218 0.000 1.747 66 C CB -0.752 27.168 27.740 0.300 0.000 2.001 66 C HN 0.693 nan 8.230 nan 0.000 0.501 67 V N -1.559 118.462 119.914 0.179 0.000 3.483 67 V HA 0.534 4.648 4.120 -0.009 0.000 0.301 67 V C 1.026 177.201 176.094 0.135 0.000 1.389 67 V CA 0.556 62.942 62.300 0.143 0.000 1.101 67 V CB -0.930 30.974 31.823 0.135 0.000 0.971 67 V HN 0.531 nan 8.190 nan 0.000 0.434 68 G N 0.525 109.411 108.800 0.142 0.000 2.298 68 G HA2 -0.152 3.802 3.960 -0.009 0.000 0.287 68 G HA3 -0.152 3.802 3.960 -0.009 0.000 0.287 68 G C -0.255 174.748 174.900 0.171 0.000 1.075 68 G CA 0.261 45.451 45.100 0.149 0.000 0.960 68 G HN 1.039 nan 8.290 nan 0.000 0.502 69 V N 0.704 120.726 119.914 0.178 0.000 2.443 69 V HA 0.447 4.561 4.120 -0.009 0.000 0.293 69 V C 0.105 176.338 176.094 0.231 0.000 1.021 69 V CA -1.268 61.167 62.300 0.225 0.000 0.848 69 V CB 1.805 33.675 31.823 0.079 0.000 0.998 69 V HN 0.379 nan 8.190 nan 0.000 0.424 70 E N 2.818 123.059 120.200 0.069 0.000 2.349 70 E HA 0.238 4.582 4.350 -0.009 0.000 0.262 70 E C 0.893 177.246 176.600 -0.411 0.000 1.088 70 E CA -0.300 55.929 56.400 -0.284 0.000 0.899 70 E CB 1.333 30.566 29.700 -0.780 0.000 1.044 70 E HN 0.657 nan 8.360 nan 0.000 0.420 71 E N 0.380 120.221 120.200 -0.598 0.000 2.153 71 E HA -0.232 4.112 4.350 -0.009 0.000 0.194 71 E C 1.621 177.925 176.600 -0.494 0.000 0.988 71 E CA 1.354 57.174 56.400 -0.966 0.000 0.811 71 E CB -0.240 28.956 29.700 -0.839 0.000 0.746 71 E HN 0.522 nan 8.360 nan 0.000 0.466 72 H N -1.676 117.197 119.070 -0.329 0.000 2.529 72 H HA 0.057 4.607 4.556 -0.009 0.000 0.277 72 H C 1.409 176.697 175.328 -0.067 0.000 0.999 72 H CA 1.155 57.080 56.048 -0.207 0.000 1.256 72 H CB -0.414 29.218 29.762 -0.216 0.000 1.402 72 H HN 0.272 nan 8.280 nan 0.000 0.566 73 H N -0.033 118.747 119.070 -0.484 0.000 2.428 73 H HA 0.154 4.704 4.556 -0.009 0.000 0.296 73 H C 2.352 177.642 175.328 -0.063 0.000 1.062 73 H CA 0.320 56.229 56.048 -0.232 0.000 1.350 73 H CB 0.232 29.845 29.762 -0.247 0.000 1.403 73 H HN 0.566 nan 8.280 nan 0.000 0.533 74 A N 0.619 123.481 122.820 0.069 0.000 1.927 74 A HA -0.203 4.112 4.320 -0.009 0.000 0.220 74 A C 2.464 180.081 177.584 0.055 0.000 1.185 74 A CA 1.789 53.879 52.037 0.087 0.000 0.639 74 A CB -1.057 18.028 19.000 0.142 0.000 0.820 74 A HN 0.337 nan 8.150 nan 0.000 0.451 75 V N 0.384 120.321 119.914 0.039 0.000 2.759 75 V HA -0.173 3.942 4.120 -0.009 0.000 0.256 75 V C 1.469 177.583 176.094 0.033 0.000 1.080 75 V CA 2.444 64.755 62.300 0.018 0.000 1.101 75 V CB -0.637 31.186 31.823 -0.001 0.000 0.698 75 V HN 0.574 nan 8.190 nan 0.000 0.477 76 D N -0.242 120.219 120.400 0.102 0.000 2.289 76 D HA 0.127 4.762 4.640 -0.009 0.000 0.207 76 D C 0.819 177.179 176.300 0.100 0.000 0.966 76 D CA 0.412 54.507 54.000 0.158 0.000 0.868 76 D CB 0.198 41.127 40.800 0.214 0.000 0.943 76 D HN 0.412 nan 8.370 nan 0.000 0.514 77 I N 1.710 122.322 120.570 0.071 0.000 2.352 77 I HA -0.019 4.146 4.170 -0.009 0.000 0.290 77 I C 1.415 177.559 176.117 0.045 0.000 1.036 77 I CA -0.299 61.036 61.300 0.060 0.000 1.336 77 I CB 1.435 39.486 38.000 0.086 0.000 1.407 77 I HN -0.274 nan 8.210 nan 0.000 0.497 78 D N 6.237 126.656 120.400 0.030 0.000 2.165 78 D HA 0.079 4.713 4.640 -0.009 0.000 0.213 78 D C 0.287 176.610 176.300 0.038 0.000 0.983 78 D CA 1.496 55.508 54.000 0.021 0.000 0.881 78 D CB 0.336 41.141 40.800 0.008 0.000 1.028 78 D HN 0.329 nan 8.370 nan 0.000 0.457 79 L N 1.161 122.403 121.223 0.032 0.000 2.372 79 L HA 0.240 4.574 4.340 -0.009 0.000 0.273 79 L C -0.990 175.924 176.870 0.074 0.000 0.989 79 L CA -1.124 53.759 54.840 0.073 0.000 0.841 79 L CB 1.743 43.850 42.059 0.079 0.000 1.225 79 L HN 0.069 nan 8.230 nan 0.000 0.414 80 Y N 3.503 123.822 120.300 0.033 0.000 2.359 80 Y HA 0.227 4.771 4.550 -0.009 0.000 0.330 80 Y C -0.325 175.692 175.900 0.196 0.000 1.143 80 Y CA -0.067 58.051 58.100 0.029 0.000 1.318 80 Y CB 0.416 38.881 38.460 0.008 0.000 1.234 80 Y HN 0.435 nan 8.280 nan 0.000 0.522 81 H N 5.376 123.882 119.070 -0.939 0.000 2.589 81 H HA 0.348 4.899 4.556 -0.009 0.000 0.335 81 H C -0.145 174.454 175.328 -1.215 0.000 1.019 81 H CA -1.304 54.277 56.048 -0.778 0.000 1.213 81 H CB 0.779 30.312 29.762 -0.382 0.000 1.472 81 H HN 0.936 nan 8.280 nan 0.000 0.508 82 C N 2.647 121.428 119.300 -0.864 0.000 2.705 82 C HA 0.139 4.593 4.460 -0.009 0.000 0.382 82 C C -0.974 173.783 174.990 -0.388 0.000 1.322 82 C CA -1.382 57.167 59.018 -0.781 0.000 2.290 82 C CB 1.281 28.381 27.740 -1.067 0.000 2.650 82 C HN 0.617 nan 8.230 nan 0.000 0.695 83 P HA -0.120 nan 4.420 nan 0.000 0.216 83 P C 1.208 178.463 177.300 -0.074 0.000 1.154 83 P CA 1.886 64.921 63.100 -0.109 0.000 0.865 83 P CB -0.058 31.614 31.700 -0.048 0.000 0.789 84 N N -1.259 117.400 118.700 -0.068 0.000 2.058 84 N HA -0.128 4.607 4.740 -0.009 0.000 0.191 84 N C 1.730 177.232 175.510 -0.014 0.000 1.037 84 N CA 1.168 54.208 53.050 -0.015 0.000 0.848 84 N CB -1.372 37.132 38.487 0.028 0.000 1.021 84 N HN 0.151 nan 8.380 nan 0.000 0.422 85 C N 0.554 119.827 119.300 -0.045 0.000 2.432 85 C HA 0.097 4.551 4.460 -0.009 0.000 0.280 85 C C 2.697 177.704 174.990 0.028 0.000 1.353 85 C CA 0.362 59.373 59.018 -0.012 0.000 1.766 85 C CB -1.364 26.291 27.740 -0.141 0.000 1.924 85 C HN 0.465 nan 8.230 nan 0.000 0.509 86 A N 0.445 123.254 122.820 -0.018 0.000 2.019 86 A HA -0.063 4.251 4.320 -0.009 0.000 0.219 86 A C 2.221 179.821 177.584 0.026 0.000 1.164 86 A CA 1.774 53.831 52.037 0.034 0.000 0.644 86 A CB -0.548 18.448 19.000 -0.008 0.000 0.805 86 A HN 0.385 nan 8.150 nan 0.000 0.449 87 V N -0.201 119.714 119.914 0.002 0.000 2.332 87 V HA -0.253 3.861 4.120 -0.009 0.000 0.248 87 V C 2.293 178.364 176.094 -0.038 0.000 1.055 87 V CA 2.097 64.390 62.300 -0.012 0.000 1.038 87 V CB -0.603 31.213 31.823 -0.012 0.000 0.651 87 V HN 0.596 nan 8.190 nan 0.000 0.450 88 L N -1.646 119.535 121.223 -0.069 0.000 2.590 88 L HA 0.170 4.505 4.340 -0.009 0.000 0.227 88 L C 1.901 178.555 176.870 -0.360 0.000 1.099 88 L CA 0.404 55.120 54.840 -0.206 0.000 0.872 88 L CB -0.142 41.752 42.059 -0.275 0.000 1.088 88 L HN 0.415 nan 8.230 nan 0.000 0.479 89 H N -0.471 118.574 119.070 -0.042 0.000 2.986 89 H HA 0.327 4.877 4.556 -0.009 0.000 0.267 89 H C 0.908 176.275 175.328 0.065 0.000 1.072 89 H CA 0.744 56.773 56.048 -0.033 0.000 1.202 89 H CB 1.244 30.905 29.762 -0.170 0.000 1.535 89 H HN 0.251 nan 8.280 nan 0.000 0.522 90 G N 1.484 110.371 108.800 0.144 0.000 2.746 90 G HA2 -0.252 3.702 3.960 -0.009 0.000 0.685 90 G HA3 -0.252 3.702 3.960 -0.009 0.000 0.685 90 G C 0.204 175.196 174.900 0.153 0.000 1.350 90 G CA -0.135 45.035 45.100 0.118 0.000 0.837 90 G HN 0.430 nan 8.290 nan 0.000 0.564 91 S N -0.361 115.353 115.700 0.023 0.000 2.596 91 S HA 0.602 5.067 4.470 -0.009 0.000 0.260 91 S C 0.997 175.429 174.600 -0.281 0.000 1.336 91 S CA 0.494 58.652 58.200 -0.070 0.000 0.993 91 S CB 1.001 64.162 63.200 -0.064 0.000 0.923 91 S HN 1.877 nan 8.310 nan 0.000 0.567 92 S N 0.726 116.212 115.700 -0.357 0.000 2.558 92 S HA 0.127 4.591 4.470 -0.009 0.000 0.287 92 S C -0.066 174.310 174.600 -0.374 0.000 1.321 92 S CA -0.349 57.533 58.200 -0.529 0.000 1.048 92 S CB -0.418 62.675 63.200 -0.178 0.000 0.844 92 S HN 0.502 nan 8.310 nan 0.000 0.512 93 L N 4.160 125.152 121.223 -0.385 0.000 2.313 93 L HA 0.268 4.603 4.340 -0.009 0.000 0.282 93 L C 0.350 177.171 176.870 -0.082 0.000 1.092 93 L CA 0.336 55.074 54.840 -0.171 0.000 0.831 93 L CB 0.236 42.232 42.059 -0.106 0.000 1.159 93 L HN 0.492 nan 8.230 nan 0.000 0.442 94 M N 2.564 122.138 119.600 -0.044 0.000 2.444 94 M HA 0.377 4.851 4.480 -0.009 0.000 0.319 94 M C 0.172 176.491 176.300 0.031 0.000 1.183 94 M CA -0.692 54.610 55.300 0.004 0.000 1.032 94 M CB 1.126 33.731 32.600 0.008 0.000 1.569 94 M HN 0.410 nan 8.290 nan 0.000 0.468 95 K N 1.220 121.664 120.400 0.074 0.000 2.319 95 K HA 0.187 4.501 4.320 -0.009 0.000 0.265 95 K C -0.257 176.432 176.600 0.149 0.000 1.000 95 K CA -0.093 56.247 56.287 0.088 0.000 0.943 95 K CB 0.627 33.164 32.500 0.062 0.000 0.950 95 K HN 0.422 nan 8.250 nan 0.000 0.485 96 K N 2.448 122.915 120.400 0.113 0.000 2.211 96 K HA 0.167 4.481 4.320 -0.009 0.000 0.275 96 K C -0.227 176.461 176.600 0.146 0.000 1.024 96 K CA -0.598 55.742 56.287 0.089 0.000 0.887 96 K CB 1.567 34.083 32.500 0.027 0.000 1.084 96 K HN 0.418 nan 8.250 nan 0.000 0.463 97 R N 2.900 123.424 120.500 0.041 0.000 2.347 97 R HA 0.073 4.408 4.340 -0.009 0.000 0.304 97 R C 0.269 176.497 176.300 -0.120 0.000 1.072 97 R CA 0.278 56.346 56.100 -0.053 0.000 0.980 97 R CB 0.471 30.499 30.300 -0.455 0.000 0.986 97 R HN 0.660 nan 8.270 nan 0.000 0.448 98 R N 2.104 122.556 120.500 -0.080 0.000 2.469 98 R HA 0.105 4.439 4.340 -0.009 0.000 0.250 98 R C -0.435 175.794 176.300 -0.118 0.000 0.909 98 R CA -0.091 55.954 56.100 -0.091 0.000 1.050 98 R CB 0.468 30.752 30.300 -0.027 0.000 1.256 98 R HN 0.724 nan 8.270 nan 0.000 0.550 99 N N -2.148 116.453 118.700 -0.165 0.000 2.732 99 N HA 0.133 4.867 4.740 -0.009 0.000 0.259 99 N C -0.799 174.620 175.510 -0.152 0.000 1.402 99 N CA -0.909 52.094 53.050 -0.078 0.000 0.829 99 N CB 0.278 38.792 38.487 0.046 0.000 1.495 99 N HN -0.030 nan 8.380 nan 0.000 0.511 100 W N -1.436 119.993 121.300 0.214 0.000 2.714 100 W HA 0.240 4.895 4.660 -0.009 0.000 0.353 100 W C 0.840 177.481 176.519 0.203 0.000 0.999 100 W CA -0.314 57.128 57.345 0.161 0.000 1.629 100 W CB 0.469 30.002 29.460 0.123 0.000 1.106 100 W HN 0.705 nan 8.180 nan 0.000 0.545 101 H N -1.678 117.555 119.070 0.272 0.000 2.893 101 H HA 0.443 4.993 4.556 -0.009 0.000 0.270 101 H C 0.312 175.727 175.328 0.145 0.000 1.095 101 H CA -0.125 56.044 56.048 0.201 0.000 1.186 101 H CB 0.217 30.069 29.762 0.151 0.000 1.562 101 H HN -0.121 nan 8.280 nan 0.000 0.536 102 R N 0.362 120.722 120.500 -0.233 0.000 2.854 102 R HA 0.269 4.604 4.340 -0.009 0.000 0.271 102 R C 0.500 176.832 176.300 0.054 0.000 0.996 102 R CA -0.777 55.215 56.100 -0.179 0.000 0.961 102 R CB 1.030 31.146 30.300 -0.306 0.000 1.182 102 R HN 0.319 nan 8.270 nan 0.000 0.479 103 H N -0.288 118.761 119.070 -0.036 0.000 2.387 103 H HA -0.123 4.427 4.556 -0.009 0.000 0.299 103 H C 0.113 175.411 175.328 -0.049 0.000 1.090 103 H CA 0.948 56.986 56.048 -0.016 0.000 1.332 103 H CB 0.409 30.150 29.762 -0.035 0.000 1.386 103 H HN 0.361 nan 8.280 nan 0.000 0.516 104 D N 0.465 120.879 120.400 0.024 0.000 2.441 104 D HA -0.056 4.578 4.640 -0.009 0.000 0.221 104 D C 0.417 176.638 176.300 -0.131 0.000 1.156 104 D CA -0.620 53.301 54.000 -0.132 0.000 0.896 104 D CB 0.084 40.813 40.800 -0.119 0.000 1.028 104 D HN 0.346 nan 8.370 nan 0.000 0.509 105 Y N 1.521 121.798 120.300 -0.038 0.000 2.632 105 Y HA 0.013 4.557 4.550 -0.009 0.000 0.301 105 Y C 1.827 177.665 175.900 -0.104 0.000 1.172 105 Y CA 0.807 58.855 58.100 -0.086 0.000 1.328 105 Y CB -1.012 37.394 38.460 -0.089 0.000 1.016 105 Y HN 0.246 nan 8.280 nan 0.000 0.529 106 T N -2.673 111.801 114.554 -0.133 0.000 3.035 106 T HA 0.026 4.371 4.350 -0.009 0.000 0.259 106 T C 0.475 175.149 174.700 -0.043 0.000 1.078 106 T CA -0.034 62.031 62.100 -0.059 0.000 1.132 106 T CB -0.449 68.343 68.868 -0.126 0.000 0.900 106 T HN 0.475 nan 8.240 nan 0.000 0.480 107 E N 1.584 121.746 120.200 -0.063 0.000 2.534 107 E HA 0.097 4.442 4.350 -0.009 0.000 0.264 107 E C 0.199 176.791 176.600 -0.014 0.000 0.981 107 E CA -0.264 56.111 56.400 -0.043 0.000 0.948 107 E CB 0.576 30.241 29.700 -0.058 0.000 0.934 107 E HN 0.511 nan 8.360 nan 0.000 0.459 108 I N 1.949 122.520 120.570 0.002 0.000 2.775 108 I HA -0.132 4.032 4.170 -0.009 0.000 0.290 108 I C 0.205 176.357 176.117 0.058 0.000 1.203 108 I CA 0.264 61.576 61.300 0.020 0.000 1.433 108 I CB 0.451 38.461 38.000 0.017 0.000 1.354 108 I HN 0.472 nan 8.210 nan 0.000 0.579 109 D N 5.674 126.117 120.400 0.071 0.000 2.563 109 D HA 0.117 4.751 4.640 -0.009 0.000 0.222 109 D C 0.036 176.384 176.300 0.080 0.000 1.145 109 D CA -0.420 53.659 54.000 0.131 0.000 1.001 109 D CB 0.353 41.226 40.800 0.122 0.000 1.049 109 D HN 0.633 nan 8.370 nan 0.000 0.515 110 D N 0.329 120.773 120.400 0.075 0.000 2.685 110 D HA 0.260 4.894 4.640 -0.009 0.000 0.254 110 D C 1.490 177.804 176.300 0.023 0.000 1.414 110 D CA 0.409 54.432 54.000 0.039 0.000 1.145 110 D CB -0.437 40.383 40.800 0.033 0.000 0.941 110 D HN 0.243 nan 8.370 nan 0.000 0.250 111 G N -0.997 107.821 108.800 0.029 0.000 2.529 111 G HA2 0.159 4.113 3.960 -0.009 0.000 0.174 111 G HA3 0.159 4.113 3.960 -0.009 0.000 0.174 111 G C 0.360 175.279 174.900 0.032 0.000 1.373 111 G CA 0.414 45.521 45.100 0.011 0.000 0.820 111 G HN 0.565 nan 8.290 nan 0.000 0.962 112 S N 1.190 116.918 115.700 0.047 0.000 2.596 112 S HA 0.475 4.939 4.470 -0.009 0.000 0.260 112 S C -0.189 174.463 174.600 0.088 0.000 1.336 112 S CA 0.073 58.303 58.200 0.051 0.000 0.993 112 S CB 0.775 63.998 63.200 0.039 0.000 0.923 112 S HN 0.385 nan 8.310 nan 0.000 0.567 113 K N -0.194 120.250 120.400 0.073 0.000 7.036 113 K HA -0.078 4.236 4.320 -0.009 0.000 0.759 113 K C -2.710 173.980 176.600 0.150 0.000 2.417 113 K CA 0.183 56.525 56.287 0.090 0.000 1.750 113 K CB -1.893 30.656 32.500 0.082 0.000 1.984 113 K HN 0.718 nan 8.250 nan 0.000 0.300 114 P HA 0.286 nan 4.420 nan 0.000 0.279 114 P C -0.189 177.240 177.300 0.215 0.000 1.276 114 P CA -0.737 62.451 63.100 0.146 0.000 0.801 114 P CB 0.647 32.408 31.700 0.102 0.000 1.127 115 V N 0.932 120.980 119.914 0.224 0.000 2.655 115 V HA 0.035 4.150 4.120 -0.009 0.000 0.300 115 V C 0.868 177.070 176.094 0.181 0.000 1.044 115 V CA 0.321 62.777 62.300 0.259 0.000 1.095 115 V CB -0.576 31.393 31.823 0.243 0.000 0.952 115 V HN 0.473 nan 8.190 nan 0.000 0.485 116 Q N 2.172 122.026 119.800 0.090 0.000 2.257 116 Q HA 0.687 5.022 4.340 -0.009 0.000 0.262 116 Q C 0.000 175.939 176.000 -0.103 0.000 0.997 116 Q CA -0.806 54.944 55.803 -0.088 0.000 0.873 116 Q CB 1.904 30.348 28.738 -0.490 0.000 1.312 116 Q HN 0.918 nan 8.270 nan 0.000 0.450 117 A N 0.663 123.322 122.820 -0.267 0.000 2.546 117 A HA 0.394 4.709 4.320 -0.009 0.000 0.243 117 A C 1.145 178.477 177.584 -0.419 0.000 1.063 117 A CA 1.020 52.558 52.037 -0.833 0.000 0.757 117 A CB -0.782 18.017 19.000 -0.336 0.000 0.991 117 A HN 1.001 nan 8.150 nan 0.000 0.503 118 G N 1.741 110.123 108.800 -0.696 0.000 2.234 118 G HA2 -0.208 3.747 3.960 -0.009 0.000 0.235 118 G HA3 -0.208 3.747 3.960 -0.009 0.000 0.235 118 G C 0.689 175.649 174.900 0.100 0.000 0.997 118 G CA 0.922 45.977 45.100 -0.076 0.000 0.623 118 G HN 2.031 nan 8.290 nan 0.000 0.514 119 T N -1.499 113.150 114.554 0.159 0.000 2.813 119 T HA 0.498 4.842 4.350 -0.009 0.000 0.297 119 T C 1.359 176.195 174.700 0.227 0.000 1.036 119 T CA 0.636 62.877 62.100 0.235 0.000 1.044 119 T CB 1.710 70.739 68.868 0.268 0.000 0.993 119 T HN 0.490 nan 8.240 nan 0.000 0.535 120 R N 0.341 120.961 120.500 0.201 0.000 2.096 120 R HA -0.143 4.191 4.340 -0.009 0.000 0.240 120 R C 2.332 178.657 176.300 0.042 0.000 1.139 120 R CA 2.191 58.326 56.100 0.058 0.000 0.952 120 R CB -1.139 29.091 30.300 -0.116 0.000 0.854 120 R HN 0.835 nan 8.270 nan 0.000 0.436 121 T N 0.624 115.259 114.554 0.136 0.000 2.684 121 T HA -0.193 4.151 4.350 -0.009 0.000 0.267 121 T C 1.322 176.057 174.700 0.059 0.000 1.036 121 T CA 1.610 63.772 62.100 0.104 0.000 1.148 121 T CB -0.414 68.586 68.868 0.220 0.000 0.863 121 T HN 0.316 nan 8.240 nan 0.000 0.436 122 F N 1.903 121.847 119.950 -0.010 0.000 2.095 122 F HA -0.137 4.384 4.527 -0.010 0.000 0.298 122 F C 1.928 177.630 175.800 -0.164 0.000 1.104 122 F CA 1.142 59.088 58.000 -0.090 0.000 1.232 122 F CB -0.303 38.643 39.000 -0.090 0.000 0.987 122 F HN 0.036 nan 8.300 nan 0.000 0.475 123 I N 0.690 121.245 120.570 -0.024 0.000 2.286 123 I HA -0.271 3.893 4.170 -0.009 0.000 0.248 123 I C 2.385 178.395 176.117 -0.179 0.000 1.115 123 I CA 1.426 62.658 61.300 -0.112 0.000 1.392 123 I CB -1.488 36.521 38.000 0.014 0.000 1.065 123 I HN 0.266 nan 8.210 nan 0.000 0.418 124 K N 1.257 121.567 120.400 -0.149 0.000 2.057 124 K HA -0.176 4.138 4.320 -0.009 0.000 0.206 124 K C 1.935 178.422 176.600 -0.187 0.000 1.050 124 K CA 1.378 57.579 56.287 -0.143 0.000 0.935 124 K CB 0.094 32.521 32.500 -0.122 0.000 0.715 124 K HN 0.338 nan 8.250 nan 0.000 0.439 125 E N 0.533 120.577 120.200 -0.260 0.000 2.106 125 E HA -0.185 4.160 4.350 -0.009 0.000 0.192 125 E C 1.969 178.328 176.600 -0.403 0.000 0.984 125 E CA 0.740 56.953 56.400 -0.313 0.000 0.806 125 E CB -0.043 29.449 29.700 -0.347 0.000 0.750 125 E HN 0.165 nan 8.360 nan 0.000 0.458 126 L N 1.404 122.293 121.223 -0.557 0.000 2.017 126 L HA -0.144 4.190 4.340 -0.009 0.000 0.208 126 L C 2.093 178.870 176.870 -0.155 0.000 1.073 126 L CA 1.719 56.250 54.840 -0.515 0.000 0.745 126 L CB -0.208 41.448 42.059 -0.672 0.000 0.894 126 L HN -0.105 nan 8.230 nan 0.000 0.432 127 R N -0.721 119.711 120.500 -0.113 0.000 2.152 127 R HA -0.091 4.244 4.340 -0.009 0.000 0.232 127 R C 2.110 178.415 176.300 0.008 0.000 1.117 127 R CA 1.375 57.473 56.100 -0.004 0.000 0.981 127 R CB -0.327 29.960 30.300 -0.022 0.000 0.870 127 R HN 0.653 nan 8.270 nan 0.000 0.451 128 S N -0.365 115.301 115.700 -0.056 0.000 2.535 128 S HA 0.128 4.592 4.470 -0.009 0.000 0.214 128 S C 0.823 175.383 174.600 -0.068 0.000 0.980 128 S CA -0.420 57.749 58.200 -0.051 0.000 0.907 128 S CB 0.254 63.406 63.200 -0.079 0.000 0.790 128 S HN 0.078 nan 8.310 nan 0.000 0.510 129 R N 0.865 121.308 120.500 -0.095 0.000 2.784 129 R HA 0.343 4.677 4.340 -0.009 0.000 0.266 129 R C -0.925 175.285 176.300 -0.149 0.000 1.044 129 R CA 0.046 56.013 56.100 -0.222 0.000 1.151 129 R CB 0.575 30.626 30.300 -0.415 0.000 1.037 129 R HN 0.155 nan 8.270 nan 0.000 0.478 130 V N 4.334 124.065 119.914 -0.306 0.000 2.357 130 V HA 0.363 4.477 4.120 -0.009 0.000 0.284 130 V C -0.709 175.234 176.094 -0.251 0.000 1.018 130 V CA -0.361 61.856 62.300 -0.137 0.000 0.841 130 V CB 0.905 32.673 31.823 -0.090 0.000 0.991 130 V HN 0.481 nan 8.190 nan 0.000 0.437 131 F N 5.327 125.328 119.950 0.084 0.000 2.561 131 F HA 0.685 5.206 4.527 -0.009 0.000 0.321 131 F C -1.884 173.966 175.800 0.084 0.000 1.065 131 F CA -2.492 55.569 58.000 0.101 0.000 0.934 131 F CB 1.586 40.709 39.000 0.204 0.000 1.215 131 F HN 0.309 nan 8.300 nan 0.000 0.471 132 P HA 0.077 nan 4.420 nan 0.000 0.275 132 P C -0.508 176.970 177.300 0.296 0.000 1.228 132 P CA -0.233 62.984 63.100 0.194 0.000 0.786 132 P CB 1.427 33.176 31.700 0.081 0.000 0.927 133 S N 1.160 117.014 115.700 0.257 0.000 2.564 133 S HA 0.290 4.754 4.470 -0.009 0.000 0.278 133 S C 1.512 176.282 174.600 0.282 0.000 1.333 133 S CA -0.044 58.294 58.200 0.231 0.000 1.048 133 S CB 0.100 63.390 63.200 0.149 0.000 0.900 133 S HN 0.500 nan 8.310 nan 0.000 0.505 134 A N 3.506 126.448 122.820 0.203 0.000 2.216 134 A HA 0.008 4.322 4.320 -0.009 0.000 0.214 134 A C 1.563 179.142 177.584 -0.007 0.000 1.160 134 A CA 0.990 53.086 52.037 0.098 0.000 0.725 134 A CB -0.455 18.569 19.000 0.041 0.000 0.784 134 A HN 0.886 nan 8.150 nan 0.000 0.472 135 D N 0.265 120.689 120.400 0.041 0.000 2.218 135 D HA -0.131 4.504 4.640 -0.009 0.000 0.204 135 D C 1.592 177.892 176.300 0.000 0.000 0.976 135 D CA 1.084 55.091 54.000 0.012 0.000 0.853 135 D CB -0.190 40.630 40.800 0.034 0.000 0.939 135 D HN 0.652 nan 8.370 nan 0.000 0.481 136 E N -0.186 120.034 120.200 0.032 0.000 2.268 136 E HA -0.099 4.245 4.350 -0.009 0.000 0.195 136 E C 2.054 178.612 176.600 -0.070 0.000 0.995 136 E CA 0.658 57.078 56.400 0.033 0.000 0.836 136 E CB 0.152 29.954 29.700 0.170 0.000 0.763 136 E HN 0.519 nan 8.360 nan 0.000 0.491 137 I N -2.216 118.232 120.570 -0.204 0.000 4.530 137 I HA 0.187 4.352 4.170 -0.009 0.000 0.318 137 I C 1.092 177.103 176.117 -0.176 0.000 1.257 137 I CA -0.521 60.640 61.300 -0.232 0.000 1.301 137 I CB 0.035 37.758 38.000 -0.460 0.000 1.297 137 I HN -0.143 nan 8.210 nan 0.000 0.451 138 I N 1.706 122.163 120.570 -0.189 0.000 3.060 138 I HA 0.320 4.484 4.170 -0.009 0.000 0.285 138 I C -0.542 175.516 176.117 -0.098 0.000 1.190 138 I CA -0.027 61.176 61.300 -0.161 0.000 1.363 138 I CB 0.880 38.784 38.000 -0.160 0.000 1.396 138 I HN -0.006 nan 8.210 nan 0.000 0.607 139 I N 3.518 124.038 120.570 -0.082 0.000 2.382 139 I HA 0.324 4.488 4.170 -0.009 0.000 0.285 139 I C -0.170 175.900 176.117 -0.078 0.000 1.007 139 I CA -0.606 60.655 61.300 -0.064 0.000 1.142 139 I CB 1.201 39.177 38.000 -0.039 0.000 1.289 139 I HN 0.570 nan 8.210 nan 0.000 0.453 140 K N 7.795 128.149 120.400 -0.078 0.000 2.258 140 K HA 0.617 4.931 4.320 -0.009 0.000 0.284 140 K C -0.624 175.915 176.600 -0.103 0.000 1.051 140 K CA -0.141 56.093 56.287 -0.088 0.000 0.923 140 K CB 1.367 33.819 32.500 -0.079 0.000 1.046 140 K HN 0.545 nan 8.250 nan 0.000 0.474 141 M N 0.895 120.422 119.600 -0.121 0.000 2.667 141 M HA 0.249 4.724 4.480 -0.009 0.000 0.286 141 M C -0.601 175.636 176.300 -0.105 0.000 1.270 141 M CA -0.982 54.231 55.300 -0.144 0.000 0.826 141 M CB 2.158 34.609 32.600 -0.249 0.000 1.743 141 M HN 0.544 nan 8.290 nan 0.000 0.460 142 H N -0.099 118.866 119.070 -0.175 0.000 2.463 142 H HA 0.312 4.862 4.556 -0.009 0.000 0.332 142 H C 0.725 175.953 175.328 -0.167 0.000 1.127 142 H CA 0.451 56.416 56.048 -0.138 0.000 1.238 142 H CB 1.938 31.628 29.762 -0.120 0.000 1.478 142 H HN 0.835 nan 8.280 nan 0.000 0.499 143 G N 2.345 110.950 108.800 -0.325 0.000 2.507 143 G HA2 -0.333 3.622 3.960 -0.009 0.000 0.221 143 G HA3 -0.333 3.622 3.960 -0.009 0.000 0.221 143 G C 1.574 176.450 174.900 -0.040 0.000 1.119 143 G CA 1.216 46.212 45.100 -0.173 0.000 0.751 143 G HN 0.648 nan 8.290 nan 0.000 0.574 144 S N -0.323 115.511 115.700 0.223 0.000 2.453 144 S HA -0.034 4.431 4.470 -0.009 0.000 0.231 144 S C 2.015 176.575 174.600 -0.068 0.000 1.005 144 S CA 1.187 59.420 58.200 0.054 0.000 0.949 144 S CB -0.065 63.152 63.200 0.028 0.000 0.774 144 S HN 0.372 nan 8.310 nan 0.000 0.510 145 Q N 0.321 120.055 119.800 -0.110 0.000 2.398 145 Q HA 0.314 4.649 4.340 -0.009 0.000 0.204 145 Q C 0.366 176.126 176.000 -0.400 0.000 0.932 145 Q CA 0.081 55.741 55.803 -0.239 0.000 0.916 145 Q CB -0.445 28.125 28.738 -0.281 0.000 1.024 145 Q HN 0.516 nan 8.270 nan 0.000 0.504 146 L N 3.130 124.124 121.223 -0.381 0.000 2.448 146 L HA 0.127 4.461 4.340 -0.009 0.000 0.278 146 L C -0.089 176.590 176.870 -0.317 0.000 1.201 146 L CA 0.306 54.874 54.840 -0.453 0.000 1.036 146 L CB -0.314 41.440 42.059 -0.507 0.000 1.325 146 L HN 0.060 nan 8.230 nan 0.000 0.441 147 T N -0.759 113.676 114.554 -0.198 0.000 2.910 147 T HA 0.284 4.628 4.350 -0.009 0.000 0.287 147 T C 0.647 175.293 174.700 -0.091 0.000 1.050 147 T CA -0.264 61.759 62.100 -0.129 0.000 1.011 147 T CB 1.311 70.140 68.868 -0.064 0.000 1.195 147 T HN 0.480 nan 8.240 nan 0.000 0.540 148 Q N 0.097 119.839 119.800 -0.096 0.000 2.084 148 Q HA -0.120 4.214 4.340 -0.009 0.000 0.202 148 Q C 2.397 178.372 176.000 -0.043 0.000 0.978 148 Q CA 1.192 56.945 55.803 -0.084 0.000 0.844 148 Q CB -0.122 28.578 28.738 -0.063 0.000 0.898 148 Q HN 0.689 nan 8.270 nan 0.000 0.426 149 R N -0.607 119.884 120.500 -0.015 0.000 2.091 149 R HA -0.229 4.105 4.340 -0.009 0.000 0.238 149 R C 2.127 178.434 176.300 0.012 0.000 1.136 149 R CA 1.752 57.850 56.100 -0.002 0.000 0.959 149 R CB -0.548 29.756 30.300 0.007 0.000 0.856 149 R HN 0.479 nan 8.270 nan 0.000 0.437 150 Y N 1.026 121.290 120.300 -0.059 0.000 2.224 150 Y HA -0.140 4.406 4.550 -0.006 0.000 0.289 150 Y C 1.940 177.834 175.900 -0.010 0.000 1.146 150 Y CA 1.598 59.695 58.100 -0.006 0.000 1.182 150 Y CB -0.088 38.338 38.460 -0.057 0.000 0.983 150 Y HN 0.042 nan 8.280 nan 0.000 0.524 151 L N -0.301 120.922 121.223 0.000 0.000 2.240 151 L HA -0.113 4.222 4.340 -0.009 0.000 0.211 151 L C 2.146 178.904 176.870 -0.187 0.000 1.106 151 L CA 1.126 55.910 54.840 -0.095 0.000 0.793 151 L CB -0.417 41.553 42.059 -0.148 0.000 0.927 151 L HN 0.252 nan 8.230 nan 0.000 0.446 152 E N 0.292 120.373 120.200 -0.198 0.000 2.150 152 E HA -0.236 4.108 4.350 -0.009 0.000 0.193 152 E C 2.031 178.503 176.600 -0.214 0.000 0.985 152 E CA 0.938 57.176 56.400 -0.271 0.000 0.814 152 E CB 0.113 29.746 29.700 -0.112 0.000 0.752 152 E HN 0.351 nan 8.360 nan 0.000 0.466 153 K N 0.128 120.392 120.400 -0.227 0.000 2.067 153 K HA -0.075 4.239 4.320 -0.009 0.000 0.203 153 K C 1.765 178.091 176.600 -0.457 0.000 1.048 153 K CA 0.948 57.041 56.287 -0.323 0.000 0.954 153 K CB 0.201 32.474 32.500 -0.378 0.000 0.737 153 K HN 0.160 nan 8.250 nan 0.000 0.444 154 H N -0.481 118.366 119.070 -0.373 0.000 2.592 154 H HA 0.185 4.736 4.556 -0.008 0.000 0.265 154 H C 0.606 175.822 175.328 -0.185 0.000 0.955 154 H CA 0.739 56.587 56.048 -0.334 0.000 1.175 154 H CB 0.801 30.203 29.762 -0.600 0.000 1.433 154 H HN 0.460 nan 8.280 nan 0.000 0.537 155 G N 1.434 110.188 108.800 -0.076 0.000 2.758 155 G HA2 -0.247 3.707 3.960 -0.009 0.000 0.686 155 G HA3 -0.247 3.707 3.960 -0.009 0.000 0.686 155 G C -1.032 173.945 174.900 0.128 0.000 1.389 155 G CA -0.367 44.730 45.100 -0.004 0.000 0.845 155 G HN 0.267 nan 8.290 nan 0.000 0.572 156 F N 2.172 122.093 119.950 -0.048 0.000 2.453 156 F HA 0.591 5.113 4.527 -0.008 0.000 0.358 156 F C 0.347 176.168 175.800 0.035 0.000 1.129 156 F CA -1.478 56.505 58.000 -0.029 0.000 1.200 156 F CB 0.613 39.556 39.000 -0.094 0.000 1.431 156 F HN 0.435 nan 8.300 nan 0.000 0.503 157 D N 2.063 122.516 120.400 0.088 0.000 2.556 157 D HA 0.305 4.939 4.640 -0.009 0.000 0.237 157 D C -0.554 175.852 176.300 0.177 0.000 1.296 157 D CA 0.096 54.143 54.000 0.078 0.000 0.807 157 D CB 0.391 41.271 40.800 0.134 0.000 1.084 157 D HN 0.108 nan 8.370 nan 0.000 0.510 158 V N -3.881 116.020 119.914 -0.022 0.000 2.971 158 V HA 0.705 4.819 4.120 -0.009 0.000 0.309 158 V C -3.101 172.779 176.094 -0.357 0.000 1.130 158 V CA -2.692 59.473 62.300 -0.225 0.000 0.964 158 V CB 2.271 34.061 31.823 -0.055 0.000 1.029 158 V HN -0.309 nan 8.190 nan 0.000 0.427 159 P HA 0.345 nan 4.420 nan 0.000 0.266 159 P C -0.685 176.533 177.300 -0.137 0.000 1.195 159 P CA 0.434 63.296 63.100 -0.396 0.000 0.768 159 P CB 0.315 31.692 31.700 -0.537 0.000 0.838 160 I N 2.824 123.409 120.570 0.026 0.000 2.433 160 I HA 0.427 4.592 4.170 -0.009 0.000 0.292 160 I C -0.091 176.076 176.117 0.084 0.000 1.001 160 I CA -0.858 60.463 61.300 0.035 0.000 1.119 160 I CB 1.743 39.745 38.000 0.003 0.000 1.289 160 I HN 0.246 nan 8.210 nan 0.000 0.438 161 M N 7.739 127.339 119.600 0.000 0.000 2.227 161 M HA 0.459 4.933 4.480 -0.009 0.000 0.335 161 M C -1.480 174.806 176.300 -0.023 0.000 1.053 161 M CA -0.348 54.947 55.300 -0.008 0.000 0.973 161 M CB 1.393 33.949 32.600 -0.073 0.000 1.623 161 M HN 0.265 nan 8.290 nan 0.000 0.434 162 V N 9.029 128.958 119.914 0.025 0.000 2.284 162 V HA 0.341 4.456 4.120 -0.009 0.000 0.274 162 V C -2.092 173.954 176.094 -0.080 0.000 1.023 162 V CA -1.087 61.197 62.300 -0.025 0.000 0.808 162 V CB 0.913 32.775 31.823 0.066 0.000 1.035 162 V HN 0.781 nan 8.190 nan 0.000 0.445 163 P HA -0.099 nan 4.420 nan 0.000 0.215 163 P C 0.236 177.481 177.300 -0.091 0.000 1.153 163 P CA 1.330 64.219 63.100 -0.353 0.000 0.853 163 P CB 0.273 31.757 31.700 -0.360 0.000 0.788 164 K N -1.029 119.315 120.400 -0.094 0.000 2.156 164 K HA 0.236 4.551 4.320 -0.009 0.000 0.254 164 K C 0.395 176.952 176.600 -0.071 0.000 0.950 164 K CA -0.888 55.367 56.287 -0.054 0.000 0.849 164 K CB 1.149 33.585 32.500 -0.107 0.000 1.100 164 K HN -0.237 nan 8.250 nan 0.000 0.434 165 L N 1.504 122.718 121.223 -0.015 0.000 2.275 165 L HA -0.052 4.283 4.340 -0.009 0.000 0.215 165 L C -0.074 176.733 176.870 -0.104 0.000 1.119 165 L CA 1.401 56.216 54.840 -0.042 0.000 0.790 165 L CB -0.543 41.498 42.059 -0.030 0.000 0.919 165 L HN 0.655 nan 8.230 nan 0.000 0.443 166 D N 1.673 121.999 120.400 -0.123 0.000 2.586 166 D HA -0.107 4.528 4.640 -0.009 0.000 0.234 166 D C 0.436 176.660 176.300 -0.126 0.000 1.132 166 D CA 0.790 54.724 54.000 -0.111 0.000 0.860 166 D CB 0.423 41.181 40.800 -0.071 0.000 1.159 166 D HN 0.206 nan 8.370 nan 0.000 0.490 167 D N 1.112 121.478 120.400 -0.057 0.000 3.046 167 D HA -0.220 4.415 4.640 -0.009 0.000 0.210 167 D C 1.399 177.643 176.300 -0.092 0.000 1.124 167 D CA 0.443 54.416 54.000 -0.045 0.000 0.986 167 D CB -1.087 39.740 40.800 0.045 0.000 1.118 167 D HN 0.473 nan 8.370 nan 0.000 0.416 168 L N -0.377 120.776 121.223 -0.117 0.000 2.418 168 L HA 0.114 4.448 4.340 -0.009 0.000 0.218 168 L C 2.035 178.811 176.870 -0.157 0.000 1.125 168 L CA 1.112 55.874 54.840 -0.130 0.000 0.835 168 L CB -0.170 41.831 42.059 -0.096 0.000 0.953 168 L HN 0.350 nan 8.230 nan 0.000 0.454 169 G N 0.899 109.611 108.800 -0.148 0.000 2.162 169 G HA2 -0.307 3.648 3.960 -0.009 0.000 0.260 169 G HA3 -0.307 3.648 3.960 -0.009 0.000 0.260 169 G C 0.010 174.790 174.900 -0.199 0.000 0.976 169 G CA 0.271 45.277 45.100 -0.157 0.000 0.655 169 G HN 0.203 nan 8.290 nan 0.000 0.533 170 L N 1.506 122.593 121.223 -0.226 0.000 2.283 170 L HA 0.663 4.997 4.340 -0.009 0.000 0.287 170 L C 0.619 177.336 176.870 -0.256 0.000 1.073 170 L CA -0.820 53.844 54.840 -0.294 0.000 0.822 170 L CB 0.660 42.515 42.059 -0.339 0.000 1.186 170 L HN 0.243 nan 8.230 nan 0.000 0.436 171 R N 5.951 126.307 120.500 -0.241 0.000 2.346 171 R HA 0.700 5.034 4.340 -0.009 0.000 0.311 171 R C -1.611 174.523 176.300 -0.277 0.000 0.983 171 R CA -0.533 55.434 56.100 -0.221 0.000 0.880 171 R CB 0.730 30.925 30.300 -0.174 0.000 1.100 171 R HN 0.782 nan 8.270 nan 0.000 0.453 172 L N 4.361 125.398 121.223 -0.310 0.000 2.359 172 L HA 0.600 4.934 4.340 -0.009 0.000 0.256 172 L C -2.092 174.532 176.870 -0.410 0.000 1.026 172 L CA -2.234 52.344 54.840 -0.437 0.000 0.828 172 L CB 2.468 44.256 42.059 -0.450 0.000 1.406 172 L HN 0.595 nan 8.230 nan 0.000 0.413 173 P HA 0.090 nan 4.420 nan 0.000 0.272 173 P C -0.484 176.686 177.300 -0.217 0.000 1.230 173 P CA -0.340 62.444 63.100 -0.527 0.000 0.788 173 P CB 1.020 31.991 31.700 -1.216 0.000 0.949 174 S N 1.186 116.852 115.700 -0.057 0.000 2.569 174 S HA 0.068 4.533 4.470 -0.009 0.000 0.274 174 S C -1.542 173.157 174.600 0.165 0.000 1.353 174 S CA -0.587 57.646 58.200 0.055 0.000 1.023 174 S CB -0.435 62.814 63.200 0.081 0.000 0.876 174 S HN 0.247 nan 8.310 nan 0.000 0.540 175 P HA -0.045 nan 4.420 nan 0.000 0.224 175 P C 1.144 178.638 177.300 0.323 0.000 1.142 175 P CA 1.326 64.587 63.100 0.268 0.000 0.778 175 P CB -0.319 31.503 31.700 0.202 0.000 0.764 176 T N -6.026 108.684 114.554 0.260 0.000 3.107 176 T HA 0.064 4.408 4.350 -0.009 0.000 0.249 176 T C 0.398 175.278 174.700 0.300 0.000 1.096 176 T CA -0.392 61.838 62.100 0.217 0.000 1.012 176 T CB -0.884 68.067 68.868 0.139 0.000 0.977 176 T HN -0.148 nan 8.240 nan 0.000 0.527 177 F N 4.549 124.634 119.950 0.224 0.000 2.602 177 F HA 0.348 4.869 4.527 -0.009 0.000 0.385 177 F C 0.813 176.844 175.800 0.385 0.000 1.063 177 F CA -0.562 57.576 58.000 0.230 0.000 1.233 177 F CB 0.306 39.411 39.000 0.175 0.000 1.067 177 F HN 0.313 nan 8.300 nan 0.000 0.564 178 S N 3.875 119.526 115.700 -0.082 0.000 2.689 178 S HA 0.473 4.938 4.470 -0.009 0.000 0.306 178 S C 0.913 175.450 174.600 -0.105 0.000 1.104 178 S CA -0.342 57.908 58.200 0.083 0.000 0.973 178 S CB 1.201 64.392 63.200 -0.015 0.000 1.121 178 S HN 0.775 nan 8.310 nan 0.000 0.523 179 V N -0.944 118.977 119.914 0.013 0.000 2.469 179 V HA -0.200 3.914 4.120 -0.009 0.000 0.251 179 V C 2.154 178.174 176.094 -0.123 0.000 1.064 179 V CA 2.014 64.238 62.300 -0.126 0.000 1.066 179 V CB -1.486 30.157 31.823 -0.301 0.000 0.667 179 V HN 0.835 nan 8.190 nan 0.000 0.461 180 M N 0.274 119.811 119.600 -0.106 0.000 2.213 180 M HA -0.126 4.348 4.480 -0.009 0.000 0.263 180 M C 1.991 178.226 176.300 -0.108 0.000 1.062 180 M CA 2.029 57.283 55.300 -0.077 0.000 1.105 180 M CB -0.589 31.978 32.600 -0.055 0.000 1.385 180 M HN 0.386 nan 8.290 nan 0.000 0.417 181 D N -0.055 120.190 120.400 -0.258 0.000 2.149 181 D HA -0.097 4.538 4.640 -0.009 0.000 0.201 181 D C 2.130 178.321 176.300 -0.181 0.000 0.972 181 D CA 1.189 54.980 54.000 -0.348 0.000 0.835 181 D CB -0.152 40.008 40.800 -1.066 0.000 0.966 181 D HN 0.164 nan 8.370 nan 0.000 0.476 182 V N 1.437 121.203 119.914 -0.246 0.000 2.287 182 V HA -0.250 3.864 4.120 -0.009 0.000 0.248 182 V C 2.497 178.643 176.094 0.087 0.000 1.053 182 V CA 1.859 64.172 62.300 0.022 0.000 1.027 182 V CB -0.478 31.341 31.823 -0.006 0.000 0.646 182 V HN 0.231 nan 8.190 nan 0.000 0.447 183 E N 0.112 120.338 120.200 0.043 0.000 2.077 183 E HA -0.276 4.069 4.350 -0.009 0.000 0.193 183 E C 2.482 179.131 176.600 0.082 0.000 0.989 183 E CA 1.375 57.820 56.400 0.075 0.000 0.800 183 E CB -0.130 29.613 29.700 0.071 0.000 0.746 183 E HN 0.467 nan 8.360 nan 0.000 0.452 184 R N -0.843 119.697 120.500 0.065 0.000 2.081 184 R HA -0.181 4.153 4.340 -0.009 0.000 0.235 184 R C 1.874 178.170 176.300 -0.008 0.000 1.131 184 R CA 1.708 57.816 56.100 0.013 0.000 0.960 184 R CB -0.154 30.132 30.300 -0.023 0.000 0.856 184 R HN 0.283 nan 8.270 nan 0.000 0.436 185 Y N -0.995 119.341 120.300 0.060 0.000 2.301 185 Y HA -0.048 4.497 4.550 -0.009 0.000 0.295 185 Y C 2.206 178.143 175.900 0.062 0.000 1.119 185 Y CA 0.784 58.932 58.100 0.081 0.000 1.162 185 Y CB 0.123 38.666 38.460 0.139 0.000 1.046 185 Y HN -0.161 nan 8.280 nan 0.000 0.538 186 V N -1.094 118.950 119.914 0.217 0.000 2.488 186 V HA 0.184 4.299 4.120 -0.009 0.000 0.246 186 V C 0.774 176.927 176.094 0.098 0.000 1.046 186 V CA 1.107 63.491 62.300 0.140 0.000 1.053 186 V CB -0.873 31.017 31.823 0.112 0.000 0.679 186 V HN 0.532 nan 8.190 nan 0.000 0.458 187 G N -0.615 108.238 108.800 0.088 0.000 3.355 187 G HA2 0.085 4.040 3.960 -0.009 0.000 0.686 187 G HA3 0.085 4.040 3.960 -0.009 0.000 0.686 187 G C 0.481 175.429 174.900 0.081 0.000 1.097 187 G CA -0.331 44.809 45.100 0.066 0.000 0.881 187 G HN 0.569 nan 8.290 nan 0.000 0.550 188 G N 0.278 109.133 108.800 0.091 0.000 2.479 188 G HA2 -0.033 3.921 3.960 -0.009 0.000 0.220 188 G HA3 -0.033 3.921 3.960 -0.009 0.000 0.220 188 G C 0.999 175.972 174.900 0.122 0.000 1.115 188 G CA 1.544 46.731 45.100 0.144 0.000 0.757 188 G HN 0.700 nan 8.290 nan 0.000 0.560 189 D N -0.261 120.177 120.400 0.064 0.000 2.340 189 D HA 0.055 4.689 4.640 -0.009 0.000 0.220 189 D C 1.005 177.335 176.300 0.050 0.000 1.039 189 D CA 0.134 54.163 54.000 0.049 0.000 0.866 189 D CB 0.291 41.103 40.800 0.019 0.000 0.913 189 D HN 0.292 nan 8.370 nan 0.000 0.523 190 K N 1.285 121.719 120.400 0.056 0.000 2.401 190 K HA 0.135 4.449 4.320 -0.009 0.000 0.278 190 K C -0.417 176.207 176.600 0.040 0.000 1.018 190 K CA -0.161 56.152 56.287 0.044 0.000 0.981 190 K CB 0.972 33.501 32.500 0.049 0.000 0.933 190 K HN -0.266 nan 8.250 nan 0.000 0.477 191 V N 7.060 126.987 119.914 0.021 0.000 2.432 191 V HA 0.228 4.342 4.120 -0.009 0.000 0.271 191 V C 0.363 176.451 176.094 -0.011 0.000 1.046 191 V CA -0.418 61.886 62.300 0.007 0.000 0.945 191 V CB 0.283 32.104 31.823 -0.003 0.000 0.992 191 V HN 0.641 nan 8.190 nan 0.000 0.471 192 I N 0.940 121.494 120.570 -0.026 0.000 2.910 192 I HA 0.690 4.855 4.170 -0.009 0.000 0.310 192 I C -0.698 175.365 176.117 -0.089 0.000 1.043 192 I CA -0.908 60.356 61.300 -0.059 0.000 1.053 192 I CB 2.292 40.240 38.000 -0.087 0.000 1.242 192 I HN 0.335 nan 8.210 nan 0.000 0.452 193 D N 3.585 123.922 120.400 -0.106 0.000 2.249 193 D HA 0.431 5.065 4.640 -0.009 0.000 0.246 193 D C -0.429 175.779 176.300 -0.154 0.000 1.114 193 D CA -0.073 53.857 54.000 -0.116 0.000 0.854 193 D CB 2.643 43.378 40.800 -0.107 0.000 1.132 193 D HN 0.253 nan 8.370 nan 0.000 0.461 194 V N 2.957 122.779 119.914 -0.153 0.000 2.881 194 V HA 0.496 4.611 4.120 -0.009 0.000 0.316 194 V C 0.293 176.304 176.094 -0.137 0.000 1.070 194 V CA -0.816 61.373 62.300 -0.185 0.000 0.976 194 V CB 2.183 33.894 31.823 -0.188 0.000 1.038 194 V HN 0.378 nan 8.190 nan 0.000 0.446 195 I N 1.950 122.443 120.570 -0.128 0.000 2.418 195 I HA 0.318 4.483 4.170 -0.009 0.000 0.287 195 I C -0.683 175.370 176.117 -0.106 0.000 1.008 195 I CA -0.383 60.856 61.300 -0.101 0.000 1.104 195 I CB 1.798 39.751 38.000 -0.079 0.000 1.264 195 I HN 0.529 nan 8.210 nan 0.000 0.438 196 D N 6.454 126.788 120.400 -0.110 0.000 2.470 196 D HA 0.105 4.739 4.640 -0.009 0.000 0.226 196 D C 1.106 177.367 176.300 -0.065 0.000 1.196 196 D CA -0.022 53.919 54.000 -0.099 0.000 0.979 196 D CB 1.056 41.813 40.800 -0.071 0.000 1.059 196 D HN 0.282 nan 8.370 nan 0.000 0.515 197 V N 3.891 123.788 119.914 -0.028 0.000 2.317 197 V HA -0.316 3.798 4.120 -0.009 0.000 0.251 197 V C 2.475 178.574 176.094 0.009 0.000 1.065 197 V CA 2.269 64.574 62.300 0.010 0.000 1.049 197 V CB -0.762 31.103 31.823 0.071 0.000 0.651 197 V HN 0.651 nan 8.190 nan 0.000 0.450 198 A N -0.677 122.165 122.820 0.036 0.000 2.067 198 A HA -0.136 4.178 4.320 -0.009 0.000 0.219 198 A C 2.359 179.930 177.584 -0.022 0.000 1.158 198 A CA 1.420 53.504 52.037 0.079 0.000 0.661 198 A CB -0.352 18.741 19.000 0.156 0.000 0.801 198 A HN 0.547 nan 8.150 nan 0.000 0.452 199 R N -1.911 118.499 120.500 -0.149 0.000 2.265 199 R HA 0.079 4.414 4.340 -0.009 0.000 0.194 199 R C -0.130 175.783 176.300 -0.646 0.000 0.931 199 R CA 0.170 56.047 56.100 -0.371 0.000 1.032 199 R CB 0.277 30.477 30.300 -0.167 0.000 0.980 199 R HN 0.374 nan 8.270 nan 0.000 0.497 200 Q N -0.939 118.636 119.800 -0.375 0.000 2.468 200 Q HA -0.173 4.162 4.340 -0.009 0.000 0.289 200 Q C -1.099 174.778 176.000 -0.204 0.000 1.299 200 Q CA 1.116 56.761 55.803 -0.263 0.000 0.838 200 Q CB -1.647 26.926 28.738 -0.275 0.000 1.195 200 Q HN 0.425 nan 8.270 nan 0.000 0.456 201 A N 0.583 123.306 122.820 -0.161 0.000 2.454 201 A HA 0.728 5.042 4.320 -0.009 0.000 0.302 201 A C -0.476 177.057 177.584 -0.085 0.000 1.079 201 A CA -0.268 51.702 52.037 -0.111 0.000 0.731 201 A CB 1.346 20.282 19.000 -0.107 0.000 1.299 201 A HN 0.268 nan 8.150 nan 0.000 0.413 202 D N -0.225 120.137 120.400 -0.064 0.000 2.419 202 D HA 0.767 5.401 4.640 -0.009 0.000 0.234 202 D C -0.107 176.146 176.300 -0.078 0.000 1.014 202 D CA 0.005 53.965 54.000 -0.066 0.000 0.919 202 D CB 1.737 42.513 40.800 -0.040 0.000 1.366 202 D HN 0.727 nan 8.370 nan 0.000 0.490 203 S N -0.877 114.766 115.700 -0.094 0.000 2.757 203 S HA 0.623 5.088 4.470 -0.009 0.000 0.285 203 S C -1.180 173.352 174.600 -0.114 0.000 1.196 203 S CA -1.237 56.892 58.200 -0.117 0.000 0.856 203 S CB 1.023 64.136 63.200 -0.145 0.000 1.212 203 S HN 0.504 nan 8.310 nan 0.000 0.516 204 K N -0.105 120.219 120.400 -0.126 0.000 2.203 204 K HA 0.742 5.056 4.320 -0.009 0.000 0.251 204 K C -1.099 175.457 176.600 -0.074 0.000 0.944 204 K CA -0.511 55.719 56.287 -0.095 0.000 0.829 204 K CB 1.875 34.328 32.500 -0.080 0.000 1.125 204 K HN 0.587 nan 8.250 nan 0.000 0.430 205 M N 0.839 120.419 119.600 -0.034 0.000 2.569 205 M HA 0.212 4.687 4.480 -0.009 0.000 0.279 205 M C -0.565 175.763 176.300 0.046 0.000 1.253 205 M CA -0.854 54.458 55.300 0.019 0.000 0.867 205 M CB 2.719 35.357 32.600 0.063 0.000 1.727 205 M HN 0.772 nan 8.290 nan 0.000 0.467 206 T N -0.708 113.900 114.554 0.090 0.000 2.882 206 T HA 0.270 4.614 4.350 -0.009 0.000 0.287 206 T C 0.713 175.504 174.700 0.151 0.000 1.014 206 T CA -0.777 61.389 62.100 0.110 0.000 1.049 206 T CB 1.030 69.983 68.868 0.142 0.000 1.001 206 T HN 0.618 nan 8.240 nan 0.000 0.525 207 L N 0.843 122.151 121.223 0.142 0.000 2.083 207 L HA -0.019 4.316 4.340 -0.009 0.000 0.209 207 L C 2.466 179.459 176.870 0.205 0.000 1.083 207 L CA 2.122 57.061 54.840 0.166 0.000 0.752 207 L CB -1.326 40.807 42.059 0.123 0.000 0.899 207 L HN 1.010 nan 8.230 nan 0.000 0.433 208 H N -0.273 118.863 119.070 0.110 0.000 2.289 208 H HA -0.172 4.378 4.556 -0.009 0.000 0.296 208 H C 2.022 177.424 175.328 0.123 0.000 1.091 208 H CA 2.382 58.490 56.048 0.100 0.000 1.274 208 H CB -0.076 29.732 29.762 0.076 0.000 1.364 208 H HN 0.386 nan 8.280 nan 0.000 0.490 209 N N -0.634 118.146 118.700 0.133 0.000 2.309 209 N HA -0.169 4.565 4.740 -0.009 0.000 0.182 209 N C 1.647 177.232 175.510 0.126 0.000 1.018 209 N CA 1.116 54.223 53.050 0.095 0.000 0.876 209 N CB -0.476 38.109 38.487 0.163 0.000 0.972 209 N HN 0.461 nan 8.380 nan 0.000 0.434 210 Y N 1.584 121.930 120.300 0.076 0.000 2.184 210 Y HA -0.065 4.479 4.550 -0.010 0.000 0.290 210 Y C 2.245 178.276 175.900 0.217 0.000 1.129 210 Y CA 0.929 59.113 58.100 0.140 0.000 1.144 210 Y CB -0.360 38.153 38.460 0.088 0.000 0.995 210 Y HN -0.233 nan 8.280 nan 0.000 0.513 211 V N 0.840 120.800 119.914 0.077 0.000 2.407 211 V HA -0.303 3.812 4.120 -0.009 0.000 0.248 211 V C 2.390 178.460 176.094 -0.040 0.000 1.055 211 V CA 2.260 64.555 62.300 -0.007 0.000 1.049 211 V CB -0.623 31.196 31.823 -0.006 0.000 0.662 211 V HN 0.334 nan 8.190 nan 0.000 0.455 212 K N -0.541 119.803 120.400 -0.094 0.000 2.057 212 K HA -0.251 4.063 4.320 -0.009 0.000 0.207 212 K C 2.249 178.843 176.600 -0.009 0.000 1.049 212 K CA 2.048 58.282 56.287 -0.087 0.000 0.931 212 K CB -0.365 32.050 32.500 -0.141 0.000 0.714 212 K HN 0.597 nan 8.250 nan 0.000 0.440 213 Y N -0.124 120.111 120.300 -0.110 0.000 2.242 213 Y HA -0.195 4.349 4.550 -0.009 0.000 0.291 213 Y C 1.740 177.557 175.900 -0.138 0.000 1.137 213 Y CA 1.556 59.587 58.100 -0.114 0.000 1.181 213 Y CB -0.410 37.960 38.460 -0.149 0.000 0.989 213 Y HN 0.111 nan 8.280 nan 0.000 0.527 214 F N 0.036 119.679 119.950 -0.511 0.000 2.206 214 F HA -0.182 4.339 4.527 -0.010 0.000 0.298 214 F C 2.031 177.631 175.800 -0.334 0.000 1.090 214 F CA 1.178 58.861 58.000 -0.528 0.000 1.323 214 F CB -0.072 38.731 39.000 -0.328 0.000 1.028 214 F HN 0.043 nan 8.300 nan 0.000 0.492 215 M N -0.259 119.363 119.600 0.038 0.000 2.394 215 M HA -0.110 4.365 4.480 -0.009 0.000 0.264 215 M C 0.401 176.645 176.300 -0.093 0.000 1.073 215 M CA 0.692 55.997 55.300 0.009 0.000 1.111 215 M CB -1.372 31.232 32.600 0.006 0.000 1.401 215 M HN 0.022 nan 8.290 nan 0.000 0.448 216 N N 1.892 120.496 118.700 -0.160 0.000 2.401 216 N HA 0.091 4.825 4.740 -0.009 0.000 0.255 216 N C -2.086 173.291 175.510 -0.220 0.000 1.110 216 N CA -1.561 51.398 53.050 -0.152 0.000 0.949 216 N CB 1.447 39.859 38.487 -0.125 0.000 1.110 216 N HN -0.076 nan 8.380 nan 0.000 0.490 217 P HA -0.049 nan 4.420 nan 0.000 0.223 217 P C -0.637 176.560 177.300 -0.172 0.000 1.144 217 P CA 1.054 64.045 63.100 -0.181 0.000 0.783 217 P CB 0.158 31.784 31.700 -0.123 0.000 0.771 218 N N 1.427 120.043 118.700 -0.140 0.000 2.678 218 N HA 0.111 4.846 4.740 -0.009 0.000 0.231 218 N C -0.259 175.190 175.510 -0.102 0.000 1.038 218 N CA -0.198 52.792 53.050 -0.099 0.000 0.932 218 N CB 0.558 39.011 38.487 -0.057 0.000 1.176 218 N HN 0.082 nan 8.380 nan 0.000 0.511 219 R N 2.044 122.470 120.500 -0.124 0.000 2.234 219 R HA 0.228 4.562 4.340 -0.009 0.000 0.324 219 R C -1.194 175.144 176.300 0.063 0.000 1.054 219 R CA -1.182 54.873 56.100 -0.074 0.000 0.912 219 R CB 0.667 30.880 30.300 -0.146 0.000 1.030 219 R HN 0.363 nan 8.270 nan 0.000 0.455 220 P HA -0.124 nan 4.420 nan 0.000 0.221 220 P C -0.335 177.056 177.300 0.152 0.000 1.150 220 P CA 1.193 64.377 63.100 0.141 0.000 0.800 220 P CB 0.514 32.319 31.700 0.175 0.000 0.787 221 K N -2.201 118.321 120.400 0.202 0.000 2.578 221 K HA 0.475 4.789 4.320 -0.009 0.000 0.287 221 K C -1.383 175.324 176.600 0.178 0.000 1.010 221 K CA -1.028 55.352 56.287 0.156 0.000 0.889 221 K CB 1.393 33.970 32.500 0.128 0.000 1.514 221 K HN -0.351 nan 8.250 nan 0.000 0.424 222 V N 2.514 122.500 119.914 0.120 0.000 2.408 222 V HA 0.313 4.428 4.120 -0.009 0.000 0.267 222 V C -0.439 175.694 176.094 0.066 0.000 1.047 222 V CA -0.398 61.980 62.300 0.131 0.000 0.937 222 V CB 0.300 32.184 31.823 0.103 0.000 0.999 222 V HN 0.495 nan 8.190 nan 0.000 0.472 223 L N 4.732 126.021 121.223 0.111 0.000 2.362 223 L HA 0.629 4.963 4.340 -0.009 0.000 0.271 223 L C -0.418 176.568 176.870 0.194 0.000 1.002 223 L CA -0.527 54.307 54.840 -0.011 0.000 0.818 223 L CB 2.187 44.029 42.059 -0.362 0.000 1.298 223 L HN 0.565 nan 8.230 nan 0.000 0.420 224 N N 1.110 119.861 118.700 0.085 0.000 2.238 224 N HA 0.568 5.302 4.740 -0.009 0.000 0.302 224 N C -1.585 173.885 175.510 -0.067 0.000 1.072 224 N CA -0.371 52.727 53.050 0.080 0.000 0.792 224 N CB 2.537 41.043 38.487 0.031 0.000 1.425 224 N HN 0.208 nan 8.380 nan 0.000 0.478 225 V N 4.990 124.834 119.914 -0.116 0.000 2.326 225 V HA 0.329 4.443 4.120 -0.009 0.000 0.281 225 V C 0.940 176.960 176.094 -0.123 0.000 1.015 225 V CA -0.512 61.641 62.300 -0.246 0.000 0.823 225 V CB 0.774 32.303 31.823 -0.490 0.000 1.009 225 V HN 0.768 nan 8.190 nan 0.000 0.436 226 I N 2.080 122.593 120.570 -0.095 0.000 4.154 226 I HA 0.309 4.474 4.170 -0.009 0.000 0.334 226 I C 0.926 177.010 176.117 -0.054 0.000 1.371 226 I CA 0.279 61.540 61.300 -0.064 0.000 1.110 226 I CB 1.051 39.007 38.000 -0.073 0.000 1.085 226 I HN 0.548 nan 8.210 nan 0.000 0.398 227 S N 1.449 117.136 115.700 -0.021 0.000 2.668 227 S HA 0.349 4.813 4.470 -0.009 0.000 0.244 227 S C -0.172 174.556 174.600 0.214 0.000 1.140 227 S CA -0.547 57.691 58.200 0.062 0.000 1.134 227 S CB 0.051 63.238 63.200 -0.022 0.000 0.954 227 S HN 0.298 nan 8.310 nan 0.000 0.490 228 L N 2.651 124.002 121.223 0.212 0.000 2.375 228 L HA 0.493 4.827 4.340 -0.009 0.000 0.276 228 L C 0.085 177.108 176.870 0.255 0.000 1.162 228 L CA 0.197 55.142 54.840 0.174 0.000 0.991 228 L CB -0.051 42.063 42.059 0.091 0.000 1.315 228 L HN 0.307 nan 8.230 nan 0.000 0.431 229 E N 3.873 124.124 120.200 0.085 0.000 2.259 229 E HA 0.062 4.407 4.350 -0.009 0.000 0.281 229 E C -0.334 176.206 176.600 -0.099 0.000 1.037 229 E CA -0.146 56.069 56.400 -0.309 0.000 0.854 229 E CB 0.610 30.015 29.700 -0.492 0.000 1.051 229 E HN 0.590 nan 8.360 nan 0.000 0.409 230 F N 1.589 121.447 119.950 -0.153 0.000 2.735 230 F HA 0.343 4.864 4.527 -0.010 0.000 0.304 230 F C 1.240 176.962 175.800 -0.131 0.000 1.119 230 F CA -0.625 57.322 58.000 -0.088 0.000 1.280 230 F CB 0.137 39.139 39.000 0.003 0.000 0.994 230 F HN 0.132 nan 8.300 nan 0.000 0.520 231 S N 1.185 116.619 115.700 -0.443 0.000 2.419 231 S HA -0.203 4.262 4.470 -0.009 0.000 0.235 231 S C 1.554 175.923 174.600 -0.385 0.000 1.019 231 S CA 1.756 59.666 58.200 -0.484 0.000 0.982 231 S CB -0.398 62.340 63.200 -0.769 0.000 0.789 231 S HN 0.700 nan 8.310 nan 0.000 0.490 232 D N 1.173 121.406 120.400 -0.279 0.000 2.328 232 D HA 0.008 4.643 4.640 -0.009 0.000 0.221 232 D C 0.854 177.124 176.300 -0.051 0.000 1.072 232 D CA 0.168 54.057 54.000 -0.185 0.000 0.850 232 D CB -0.300 40.407 40.800 -0.156 0.000 0.922 232 D HN 0.450 nan 8.370 nan 0.000 0.516 233 T N -2.654 111.914 114.554 0.025 0.000 2.919 233 T HA 0.396 4.740 4.350 -0.009 0.000 0.282 233 T C 0.942 175.711 174.700 0.116 0.000 1.020 233 T CA -0.766 61.387 62.100 0.089 0.000 0.994 233 T CB 2.157 71.115 68.868 0.150 0.000 1.180 233 T HN -0.303 nan 8.240 nan 0.000 0.566 234 K N -0.177 120.306 120.400 0.139 0.000 2.280 234 K HA 0.079 4.393 4.320 -0.009 0.000 0.202 234 K C 2.049 178.788 176.600 0.232 0.000 1.047 234 K CA 1.131 57.524 56.287 0.175 0.000 0.942 234 K CB -0.377 32.238 32.500 0.191 0.000 0.739 234 K HN 0.594 nan 8.250 nan 0.000 0.457 235 M N 0.159 119.892 119.600 0.222 0.000 2.296 235 M HA -0.137 4.338 4.480 -0.009 0.000 0.265 235 M C 2.061 178.462 176.300 0.169 0.000 1.064 235 M CA 1.095 56.445 55.300 0.083 0.000 1.109 235 M CB 0.008 32.564 32.600 -0.074 0.000 1.396 235 M HN 0.116 nan 8.290 nan 0.000 0.430 236 S N 0.675 116.564 115.700 0.315 0.000 2.402 236 S HA -0.221 4.244 4.470 -0.009 0.000 0.233 236 S C 1.428 176.093 174.600 0.109 0.000 1.030 236 S CA 1.940 60.294 58.200 0.257 0.000 1.003 236 S CB -0.372 62.863 63.200 0.059 0.000 0.813 236 S HN 0.678 nan 8.310 nan 0.000 0.477 237 E N 0.259 120.495 120.200 0.060 0.000 2.338 237 E HA -0.000 4.344 4.350 -0.009 0.000 0.197 237 E C 1.612 178.181 176.600 -0.051 0.000 1.007 237 E CA 0.679 57.085 56.400 0.011 0.000 0.849 237 E CB -0.124 29.598 29.700 0.035 0.000 0.774 237 E HN 0.536 nan 8.360 nan 0.000 0.506 238 L N 0.382 121.535 121.223 -0.117 0.000 2.558 238 L HA 0.095 4.430 4.340 -0.009 0.000 0.225 238 L C 0.251 176.968 176.870 -0.255 0.000 1.128 238 L CA 0.019 54.701 54.840 -0.263 0.000 0.868 238 L CB 0.466 42.207 42.059 -0.529 0.000 1.006 238 L HN -0.089 nan 8.230 nan 0.000 0.454 239 V N -0.493 119.352 119.914 -0.115 0.000 2.680 239 V HA 0.413 4.528 4.120 -0.009 0.000 0.309 239 V C -0.920 175.136 176.094 -0.063 0.000 1.052 239 V CA -0.590 61.654 62.300 -0.095 0.000 0.908 239 V CB 2.422 34.291 31.823 0.078 0.000 1.001 239 V HN -0.034 nan 8.190 nan 0.000 0.431 240 E N 2.399 122.531 120.200 -0.114 0.000 2.283 240 E HA 0.476 4.821 4.350 -0.009 0.000 0.258 240 E C -0.558 175.914 176.600 -0.212 0.000 0.893 240 E CA -0.488 55.837 56.400 -0.126 0.000 0.798 240 E CB 1.818 31.438 29.700 -0.134 0.000 1.242 240 E HN 0.700 nan 8.360 nan 0.000 0.414 241 V N 2.578 122.364 119.914 -0.212 0.000 3.178 241 V HA 0.409 4.523 4.120 -0.009 0.000 0.306 241 V C -2.112 173.653 176.094 -0.548 0.000 1.107 241 V CA -1.378 60.629 62.300 -0.488 0.000 1.195 241 V CB -0.048 31.617 31.823 -0.263 0.000 0.993 241 V HN 0.618 nan 8.190 nan 0.000 0.493 242 P HA 0.063 nan 4.420 nan 0.000 0.266 242 P C 0.258 177.343 177.300 -0.359 0.000 1.193 242 P CA 0.257 63.069 63.100 -0.481 0.000 0.770 242 P CB 0.335 31.797 31.700 -0.397 0.000 0.836 243 D N 1.757 121.998 120.400 -0.267 0.000 2.123 243 D HA -0.168 4.467 4.640 -0.009 0.000 0.196 243 D C 1.651 177.792 176.300 -0.264 0.000 0.992 243 D CA 1.321 55.184 54.000 -0.229 0.000 0.833 243 D CB -0.342 40.349 40.800 -0.182 0.000 0.954 243 D HN 0.282 nan 8.370 nan 0.000 0.455 244 I N 0.904 121.291 120.570 -0.305 0.000 2.454 244 I HA -0.188 3.976 4.170 -0.009 0.000 0.254 244 I C 2.007 177.841 176.117 -0.473 0.000 1.156 244 I CA 0.730 61.809 61.300 -0.368 0.000 1.433 244 I CB -0.217 37.501 38.000 -0.471 0.000 1.082 244 I HN -0.094 nan 8.210 nan 0.000 0.432 245 A N -0.481 122.012 122.820 -0.546 0.000 1.935 245 A HA -0.134 4.181 4.320 -0.009 0.000 0.214 245 A C 2.406 179.670 177.584 -0.534 0.000 1.178 245 A CA 1.244 52.743 52.037 -0.897 0.000 0.640 245 A CB -0.475 18.061 19.000 -0.773 0.000 0.825 245 A HN 0.396 nan 8.150 nan 0.000 0.447 246 K N -0.206 119.996 120.400 -0.329 0.000 2.103 246 K HA -0.142 4.172 4.320 -0.009 0.000 0.204 246 K C 2.071 178.582 176.600 -0.148 0.000 1.052 246 K CA 1.589 57.764 56.287 -0.185 0.000 0.945 246 K CB -0.080 32.328 32.500 -0.154 0.000 0.722 246 K HN 0.250 nan 8.250 nan 0.000 0.443 247 K N 0.857 121.152 120.400 -0.175 0.000 2.057 247 K HA -0.063 4.251 4.320 -0.009 0.000 0.207 247 K C 1.809 178.360 176.600 -0.082 0.000 1.049 247 K CA 1.312 57.524 56.287 -0.124 0.000 0.931 247 K CB -0.021 32.397 32.500 -0.137 0.000 0.714 247 K HN 0.152 nan 8.250 nan 0.000 0.440 248 L N -0.106 121.055 121.223 -0.103 0.000 2.249 248 L HA 0.096 4.430 4.340 -0.009 0.000 0.207 248 L C 1.045 178.023 176.870 0.179 0.000 1.090 248 L CA -0.076 54.789 54.840 0.043 0.000 0.802 248 L CB -0.437 41.642 42.059 0.033 0.000 0.947 248 L HN 0.055 nan 8.230 nan 0.000 0.453 249 S N -0.291 115.477 115.700 0.113 0.000 2.642 249 S HA -0.163 4.301 4.470 -0.009 0.000 0.308 249 S C 0.856 175.641 174.600 0.308 0.000 1.255 249 S CA -0.178 58.171 58.200 0.249 0.000 1.057 249 S CB 0.241 63.545 63.200 0.172 0.000 0.785 249 S HN 0.228 nan 8.310 nan 0.000 0.500 250 W N 4.171 125.581 121.300 0.183 0.000 2.378 250 W HA -0.043 4.611 4.660 -0.009 0.000 0.313 250 W C 2.370 178.992 176.519 0.171 0.000 1.197 250 W CA 0.590 58.039 57.345 0.175 0.000 1.304 250 W CB -1.488 28.129 29.460 0.262 0.000 1.148 250 W HN 0.627 nan 8.180 nan 0.000 0.494 251 V N 0.450 120.652 119.914 0.480 0.000 2.392 251 V HA -0.264 3.851 4.120 -0.009 0.000 0.249 251 V C 2.370 178.571 176.094 0.178 0.000 1.059 251 V CA 2.013 64.507 62.300 0.323 0.000 1.051 251 V CB -0.703 31.232 31.823 0.186 0.000 0.658 251 V HN 0.066 nan 8.190 nan 0.000 0.455 252 E N 0.345 120.621 120.200 0.126 0.000 2.150 252 E HA -0.153 4.192 4.350 -0.009 0.000 0.193 252 E C 1.869 178.459 176.600 -0.016 0.000 0.985 252 E CA 1.345 57.770 56.400 0.042 0.000 0.814 252 E CB -0.132 29.580 29.700 0.020 0.000 0.752 252 E HN 0.702 nan 8.360 nan 0.000 0.466 253 N N -1.475 117.157 118.700 -0.115 0.000 2.414 253 N HA -0.006 4.728 4.740 -0.009 0.000 0.177 253 N C 0.704 176.048 175.510 -0.277 0.000 1.062 253 N CA 0.402 53.257 53.050 -0.325 0.000 0.890 253 N CB 0.218 38.287 38.487 -0.697 0.000 1.070 253 N HN 0.100 nan 8.380 nan 0.000 0.454 254 Y N -1.620 118.747 120.300 0.112 0.000 2.453 254 Y HA 0.292 4.837 4.550 -0.009 0.000 0.247 254 Y C -0.017 175.847 175.900 -0.060 0.000 1.124 254 Y CA -1.328 56.788 58.100 0.026 0.000 1.243 254 Y CB -0.099 38.354 38.460 -0.012 0.000 1.213 254 Y HN 0.094 nan 8.280 nan 0.000 0.523 255 W N 5.667 126.936 121.300 -0.052 0.000 2.388 255 W HA 0.328 4.982 4.660 -0.009 0.000 0.308 255 W C -2.782 173.536 176.519 -0.335 0.000 1.263 255 W CA -2.354 54.821 57.345 -0.283 0.000 1.286 255 W CB 0.888 30.306 29.460 -0.069 0.000 1.294 255 W HN 0.002 nan 8.180 nan 0.000 0.493 256 P HA -0.006 nan 4.420 nan 0.000 0.268 256 P C 0.409 177.570 177.300 -0.231 0.000 1.204 256 P CA 0.374 63.189 63.100 -0.474 0.000 0.768 256 P CB 0.918 32.249 31.700 -0.615 0.000 0.842 257 D N 1.024 121.399 120.400 -0.043 0.000 2.219 257 D HA -0.137 4.497 4.640 -0.009 0.000 0.205 257 D C 1.074 177.388 176.300 0.023 0.000 0.970 257 D CA 1.172 55.207 54.000 0.058 0.000 0.851 257 D CB -0.227 40.602 40.800 0.049 0.000 0.943 257 D HN 0.536 nan 8.370 nan 0.000 0.488 258 D N -0.289 120.079 120.400 -0.052 0.000 2.328 258 D HA -0.039 4.595 4.640 -0.009 0.000 0.226 258 D C 0.523 176.770 176.300 -0.089 0.000 1.066 258 D CA -0.007 53.961 54.000 -0.054 0.000 0.861 258 D CB -0.012 40.752 40.800 -0.060 0.000 0.912 258 D HN -0.125 nan 8.370 nan 0.000 0.521 259 S N 0.488 116.105 115.700 -0.138 0.000 2.585 259 S HA 0.119 4.584 4.470 -0.009 0.000 0.273 259 S C 1.612 176.150 174.600 -0.103 0.000 1.339 259 S CA -0.354 57.742 58.200 -0.174 0.000 1.028 259 S CB 1.491 64.470 63.200 -0.370 0.000 0.906 259 S HN 0.141 nan 8.310 nan 0.000 0.528 260 V N 2.338 122.099 119.914 -0.255 0.000 2.871 260 V HA 0.292 4.407 4.120 -0.009 0.000 0.256 260 V C 0.430 176.381 176.094 -0.239 0.000 1.082 260 V CA 0.453 62.584 62.300 -0.282 0.000 1.105 260 V CB -1.126 30.444 31.823 -0.422 0.000 0.713 260 V HN 0.630 nan 8.190 nan 0.000 0.473 261 F N 3.119 123.048 119.950 -0.036 0.000 2.412 261 F HA 0.522 5.044 4.527 -0.009 0.000 0.348 261 F C -1.865 173.997 175.800 0.103 0.000 1.102 261 F CA -3.305 54.590 58.000 -0.175 0.000 1.196 261 F CB -0.114 38.536 39.000 -0.584 0.000 1.144 261 F HN 0.009 nan 8.300 nan 0.000 0.541 262 P HA -0.041 nan 4.420 nan 0.000 0.264 262 P C -0.383 177.057 177.300 0.233 0.000 1.229 262 P CA -0.275 63.014 63.100 0.315 0.000 0.780 262 P CB 0.449 32.353 31.700 0.339 0.000 0.808 263 K N 6.494 126.933 120.400 0.065 0.000 2.473 263 K HA -0.003 4.312 4.320 -0.009 0.000 0.277 263 K C -1.719 174.546 176.600 -0.557 0.000 1.052 263 K CA -0.967 54.970 56.287 -0.583 0.000 1.114 263 K CB -0.115 32.066 32.500 -0.532 0.000 0.869 263 K HN 0.370 nan 8.250 nan 0.000 0.481 264 P HA 0.009 nan 4.420 nan 0.000 0.271 264 P C -1.064 175.925 177.300 -0.519 0.000 1.226 264 P CA 0.136 62.960 63.100 -0.459 0.000 0.765 264 P CB 0.254 31.645 31.700 -0.514 0.000 0.835 265 F N 3.551 123.380 119.950 -0.202 0.000 2.359 265 F HA 0.156 4.677 4.527 -0.010 0.000 0.370 265 F C 0.920 176.610 175.800 -0.183 0.000 1.077 265 F CA -0.470 57.428 58.000 -0.169 0.000 1.136 265 F CB 1.127 40.028 39.000 -0.164 0.000 1.387 265 F HN 0.114 nan 8.300 nan 0.000 0.468 266 V N 0.851 120.815 119.914 0.083 0.000 2.909 266 V HA 0.160 4.274 4.120 -0.009 0.000 0.362 266 V C 0.819 177.063 176.094 0.250 0.000 1.356 266 V CA -0.055 62.362 62.300 0.195 0.000 1.195 266 V CB -0.010 32.082 31.823 0.449 0.000 1.256 266 V HN 0.680 nan 8.190 nan 0.000 0.567 267 Q N 0.874 120.744 119.800 0.117 0.000 2.339 267 Q HA 0.304 4.639 4.340 -0.009 0.000 0.205 267 Q C 0.474 176.516 176.000 0.070 0.000 0.925 267 Q CA 0.580 56.502 55.803 0.197 0.000 0.898 267 Q CB 0.118 28.991 28.738 0.226 0.000 1.013 267 Q HN 0.630 nan 8.270 nan 0.000 0.504 268 K N 0.684 120.895 120.400 -0.315 0.000 2.559 268 K HA 0.365 4.679 4.320 -0.009 0.000 0.249 268 K C -1.835 174.275 176.600 -0.817 0.000 0.958 268 K CA -0.370 55.586 56.287 -0.552 0.000 0.901 268 K CB 1.270 33.194 32.500 -0.961 0.000 1.124 268 K HN 0.006 nan 8.250 nan 0.000 0.437 269 Y N 0.511 120.742 120.300 -0.115 0.000 2.429 269 Y HA 0.333 4.877 4.550 -0.010 0.000 0.342 269 Y C -0.025 176.070 175.900 0.324 0.000 1.004 269 Y CA -0.949 57.202 58.100 0.086 0.000 1.075 269 Y CB 1.677 40.134 38.460 -0.004 0.000 1.214 269 Y HN 0.502 nan 8.280 nan 0.000 0.455 270 C N 6.234 125.815 119.300 0.468 0.000 2.281 270 C HA 0.706 5.160 4.460 -0.009 0.000 0.325 270 C C -0.745 174.190 174.990 -0.092 0.000 1.282 270 C CA -0.847 58.165 59.018 -0.010 0.000 1.640 270 C CB -1.498 26.175 27.740 -0.111 0.000 2.288 270 C HN 0.754 nan 8.230 nan 0.000 0.507 271 L N 7.254 128.338 121.223 -0.232 0.000 2.287 271 L HA 0.612 4.947 4.340 -0.009 0.000 0.287 271 L C -0.185 176.572 176.870 -0.188 0.000 1.022 271 L CA -0.290 54.465 54.840 -0.142 0.000 0.814 271 L CB 1.223 43.241 42.059 -0.069 0.000 1.217 271 L HN 0.578 nan 8.230 nan 0.000 0.420 272 M N 2.790 122.336 119.600 -0.091 0.000 2.259 272 M HA 0.668 5.143 4.480 -0.009 0.000 0.304 272 M C -0.154 176.291 176.300 0.241 0.000 1.019 272 M CA -0.285 55.028 55.300 0.022 0.000 0.922 272 M CB 2.475 35.103 32.600 0.048 0.000 1.600 272 M HN 0.684 nan 8.290 nan 0.000 0.433 273 G N 1.832 110.837 108.800 0.341 0.000 2.719 273 G HA2 0.641 4.596 3.960 -0.009 0.000 0.298 273 G HA3 0.641 4.596 3.960 -0.009 0.000 0.298 273 G C -0.927 174.185 174.900 0.353 0.000 1.411 273 G CA -0.737 44.568 45.100 0.341 0.000 0.991 273 G HN 0.697 nan 8.290 nan 0.000 0.509 274 V N -0.036 120.016 119.914 0.230 0.000 3.214 274 V HA 0.598 4.712 4.120 -0.009 0.000 0.306 274 V C 0.777 176.893 176.094 0.036 0.000 1.078 274 V CA -0.911 61.379 62.300 -0.016 0.000 1.077 274 V CB 1.248 32.971 31.823 -0.167 0.000 1.121 274 V HN 0.920 nan 8.190 nan 0.000 0.468 275 Q N 0.683 120.475 119.800 -0.014 0.000 2.310 275 Q HA -0.007 4.327 4.340 -0.009 0.000 0.315 275 Q C 0.033 176.053 176.000 0.033 0.000 1.081 275 Q CA 1.235 57.047 55.803 0.014 0.000 0.981 275 Q CB -0.034 28.694 28.738 -0.017 0.000 1.184 275 Q HN 0.995 nan 8.270 nan 0.000 0.389 276 D N 0.997 121.432 120.400 0.059 0.000 3.070 276 D HA -0.139 4.496 4.640 -0.009 0.000 0.210 276 D C -0.894 175.483 176.300 0.129 0.000 1.103 276 D CA 1.169 55.219 54.000 0.084 0.000 0.980 276 D CB -1.405 39.425 40.800 0.051 0.000 1.100 276 D HN 0.439 nan 8.370 nan 0.000 0.423 277 S N -0.389 115.384 115.700 0.121 0.000 2.585 277 S HA 0.427 4.891 4.470 -0.009 0.000 0.273 277 S C -0.197 174.519 174.600 0.193 0.000 1.339 277 S CA -0.178 58.101 58.200 0.131 0.000 1.028 277 S CB 1.235 64.494 63.200 0.097 0.000 0.906 277 S HN 0.335 nan 8.310 nan 0.000 0.528 278 Y N 0.565 120.878 120.300 0.021 0.000 2.442 278 Y HA 0.367 4.911 4.550 -0.010 0.000 0.330 278 Y C -0.997 174.886 175.900 -0.028 0.000 1.100 278 Y CA -0.443 57.671 58.100 0.023 0.000 1.034 278 Y CB 1.257 39.777 38.460 0.101 0.000 1.285 278 Y HN 0.571 nan 8.280 nan 0.000 0.440 279 T N 5.746 119.850 114.554 -0.750 0.000 2.807 279 T HA 0.223 4.568 4.350 -0.009 0.000 0.279 279 T C -0.974 173.156 174.700 -0.949 0.000 0.993 279 T CA -0.585 61.142 62.100 -0.620 0.000 0.970 279 T CB 1.111 69.744 68.868 -0.392 0.000 0.950 279 T HN 0.551 nan 8.240 nan 0.000 0.441 280 D N 0.969 121.041 120.400 -0.546 0.000 2.358 280 D HA 0.249 4.883 4.640 -0.009 0.000 0.244 280 D C 0.029 176.328 176.300 -0.002 0.000 1.163 280 D CA -0.764 53.099 54.000 -0.227 0.000 0.945 280 D CB 0.454 41.399 40.800 0.242 0.000 1.152 280 D HN 0.307 nan 8.370 nan 0.000 0.451 281 F N 2.301 122.390 119.950 0.232 0.000 2.604 281 F HA 0.046 4.567 4.527 -0.010 0.000 0.393 281 F C 1.241 177.236 175.800 0.326 0.000 1.043 281 F CA 0.887 58.981 58.000 0.157 0.000 1.227 281 F CB -0.011 38.966 39.000 -0.039 0.000 1.016 281 F HN 0.255 nan 8.300 nan 0.000 0.556 282 H N 1.837 120.975 119.070 0.112 0.000 2.948 282 H HA 0.625 5.175 4.556 -0.009 0.000 0.315 282 H C -1.625 173.648 175.328 -0.090 0.000 1.360 282 H CA -1.301 54.804 56.048 0.096 0.000 1.125 282 H CB 1.092 30.865 29.762 0.019 0.000 1.844 282 H HN 0.470 nan 8.280 nan 0.000 0.529 283 I N 1.687 122.233 120.570 -0.040 0.000 2.436 283 I HA 0.117 4.282 4.170 -0.009 0.000 0.289 283 I C -0.269 175.920 176.117 0.121 0.000 1.010 283 I CA -0.783 60.474 61.300 -0.072 0.000 1.098 283 I CB 1.840 39.758 38.000 -0.137 0.000 1.266 283 I HN 0.414 nan 8.210 nan 0.000 0.434 284 D N 5.788 126.254 120.400 0.110 0.000 2.478 284 D HA -0.011 4.624 4.640 -0.009 0.000 0.234 284 D C -0.158 176.138 176.300 -0.006 0.000 1.154 284 D CA 0.501 54.525 54.000 0.041 0.000 0.874 284 D CB 0.560 41.248 40.800 -0.185 0.000 1.198 284 D HN 0.238 nan 8.370 nan 0.000 0.455 285 F N -1.018 119.048 119.950 0.192 0.000 2.629 285 F HA 0.260 4.782 4.527 -0.009 0.000 0.377 285 F C 1.595 177.512 175.800 0.196 0.000 1.101 285 F CA -0.418 57.702 58.000 0.199 0.000 1.301 285 F CB -0.245 38.900 39.000 0.241 0.000 1.062 285 F HN 0.485 nan 8.300 nan 0.000 0.583 286 G N 1.422 110.381 108.800 0.265 0.000 2.166 286 G HA2 0.040 3.995 3.960 -0.009 0.000 0.260 286 G HA3 0.040 3.995 3.960 -0.009 0.000 0.260 286 G C 1.031 175.893 174.900 -0.064 0.000 0.986 286 G CA 0.379 45.513 45.100 0.057 0.000 0.683 286 G HN 2.504 nan 8.290 nan 0.000 0.527 287 G N -1.141 107.621 108.800 -0.062 0.000 2.221 287 G HA2 0.061 4.016 3.960 -0.009 0.000 0.265 287 G HA3 0.061 4.016 3.960 -0.009 0.000 0.265 287 G C 0.730 175.504 174.900 -0.211 0.000 1.041 287 G CA 1.354 46.388 45.100 -0.111 0.000 0.807 287 G HN 2.339 nan 8.290 nan 0.000 0.502 288 T N -1.545 112.850 114.554 -0.265 0.000 2.813 288 T HA 0.609 4.953 4.350 -0.009 0.000 0.297 288 T C 0.648 175.122 174.700 -0.378 0.000 1.036 288 T CA 0.259 62.141 62.100 -0.363 0.000 1.044 288 T CB 1.760 70.408 68.868 -0.366 0.000 0.993 288 T HN 0.419 nan 8.240 nan 0.000 0.535 289 S N -0.050 115.333 115.700 -0.529 0.000 2.608 289 S HA 0.688 5.152 4.470 -0.009 0.000 0.291 289 S C -0.521 173.744 174.600 -0.559 0.000 1.146 289 S CA -0.805 57.083 58.200 -0.520 0.000 1.043 289 S CB 1.565 64.450 63.200 -0.525 0.000 1.037 289 S HN 0.821 nan 8.310 nan 0.000 0.520 290 V N 3.451 123.224 119.914 -0.235 0.000 3.007 290 V HA 0.813 4.928 4.120 -0.009 0.000 0.311 290 V C -1.912 174.198 176.094 0.027 0.000 1.120 290 V CA -0.852 61.352 62.300 -0.160 0.000 0.980 290 V CB 1.843 33.452 31.823 -0.357 0.000 1.033 290 V HN 0.970 nan 8.190 nan 0.000 0.429 291 W N 4.639 125.829 121.300 -0.183 0.000 2.736 291 W HA 0.745 5.400 4.660 -0.009 0.000 0.335 291 W C -2.551 173.687 176.519 -0.470 0.000 1.059 291 W CA -1.146 55.959 57.345 -0.401 0.000 1.226 291 W CB 1.070 30.288 29.460 -0.404 0.000 1.416 291 W HN 0.540 nan 8.180 nan 0.000 0.505 292 Y N 1.623 121.879 120.300 -0.073 0.000 2.457 292 Y HA 0.320 4.863 4.550 -0.011 0.000 0.343 292 Y C -0.825 175.157 175.900 0.136 0.000 0.994 292 Y CA -0.876 57.198 58.100 -0.043 0.000 1.031 292 Y CB 2.299 40.732 38.460 -0.045 0.000 1.246 292 Y HN 0.618 nan 8.280 nan 0.000 0.449 293 H N 1.432 120.694 119.070 0.320 0.000 2.744 293 H HA 0.673 5.222 4.556 -0.011 0.000 0.339 293 H C -1.730 173.744 175.328 0.243 0.000 1.004 293 H CA -0.689 55.532 56.048 0.288 0.000 1.257 293 H CB 1.213 31.189 29.762 0.357 0.000 1.552 293 H HN 0.460 nan 8.280 nan 0.000 0.522 294 V N 7.455 127.224 119.914 -0.242 0.000 2.385 294 V HA 0.009 4.124 4.120 -0.009 0.000 0.269 294 V C 1.018 177.034 176.094 -0.130 0.000 1.043 294 V CA -0.265 61.959 62.300 -0.127 0.000 0.906 294 V CB 0.839 32.606 31.823 -0.093 0.000 0.995 294 V HN 0.761 nan 8.190 nan 0.000 0.467 295 L N 6.858 128.097 121.223 0.027 0.000 2.095 295 L HA 0.245 4.579 4.340 -0.009 0.000 0.204 295 L C 0.469 177.438 176.870 0.165 0.000 1.080 295 L CA 1.418 56.341 54.840 0.139 0.000 0.759 295 L CB 0.030 42.172 42.059 0.140 0.000 0.914 295 L HN 0.771 nan 8.230 nan 0.000 0.439 296 W N -2.686 118.681 121.300 0.112 0.000 3.248 296 W HA 0.541 5.194 4.660 -0.011 0.000 0.311 296 W C -0.053 176.503 176.519 0.061 0.000 1.258 296 W CA -0.635 56.754 57.345 0.073 0.000 1.191 296 W CB -0.061 29.451 29.460 0.087 0.000 1.389 296 W HN 0.270 nan 8.180 nan 0.000 0.561 297 G N 1.156 110.217 108.800 0.434 0.000 2.428 297 G HA2 0.080 4.034 3.960 -0.009 0.000 0.202 297 G HA3 0.080 4.034 3.960 -0.009 0.000 0.202 297 G C -1.443 173.538 174.900 0.134 0.000 1.247 297 G CA -0.033 45.250 45.100 0.305 0.000 1.020 297 G HN 1.042 nan 8.290 nan 0.000 0.529 298 E N -0.246 120.007 120.200 0.088 0.000 2.347 298 E HA 0.577 4.921 4.350 -0.009 0.000 0.285 298 E C -1.146 175.466 176.600 0.020 0.000 0.925 298 E CA -0.746 55.677 56.400 0.038 0.000 0.779 298 E CB 1.281 31.000 29.700 0.032 0.000 1.233 298 E HN 0.562 nan 8.360 nan 0.000 0.414 299 K N 3.718 124.123 120.400 0.008 0.000 2.318 299 K HA 0.584 4.899 4.320 -0.009 0.000 0.249 299 K C -0.766 175.809 176.600 -0.041 0.000 0.942 299 K CA -0.786 55.470 56.287 -0.052 0.000 0.808 299 K CB 1.740 34.183 32.500 -0.095 0.000 1.189 299 K HN 0.427 nan 8.250 nan 0.000 0.428 300 I N 3.053 123.520 120.570 -0.173 0.000 2.418 300 I HA 0.325 4.489 4.170 -0.009 0.000 0.287 300 I C -0.923 174.903 176.117 -0.485 0.000 1.008 300 I CA -0.687 60.472 61.300 -0.235 0.000 1.104 300 I CB 0.952 38.806 38.000 -0.243 0.000 1.264 300 I HN 0.377 nan 8.210 nan 0.000 0.438 301 F N 5.146 124.831 119.950 -0.442 0.000 2.421 301 F HA 0.426 4.949 4.527 -0.008 0.000 0.337 301 F C -0.468 175.020 175.800 -0.520 0.000 1.105 301 F CA -0.529 57.257 58.000 -0.356 0.000 1.049 301 F CB 1.132 40.019 39.000 -0.189 0.000 1.139 301 F HN 0.267 nan 8.300 nan 0.000 0.479 302 Y N 4.060 124.459 120.300 0.165 0.000 2.402 302 Y HA 0.484 5.029 4.550 -0.008 0.000 0.332 302 Y C -0.456 175.686 175.900 0.404 0.000 0.960 302 Y CA -0.772 57.438 58.100 0.184 0.000 1.228 302 Y CB 0.738 39.284 38.460 0.144 0.000 1.120 302 Y HN 0.296 nan 8.280 nan 0.000 0.491 303 L N 5.363 126.884 121.223 0.496 0.000 2.289 303 L HA 0.595 4.930 4.340 -0.009 0.000 0.285 303 L C -0.462 176.789 176.870 0.635 0.000 1.049 303 L CA -0.505 54.690 54.840 0.591 0.000 0.804 303 L CB 1.306 43.654 42.059 0.482 0.000 1.195 303 L HN 0.534 nan 8.230 nan 0.000 0.428 304 I N 3.247 124.133 120.570 0.527 0.000 2.447 304 I HA 0.249 4.414 4.170 -0.009 0.000 0.287 304 I C -0.062 175.922 176.117 -0.223 0.000 1.023 304 I CA -0.708 60.705 61.300 0.188 0.000 1.083 304 I CB 2.071 40.106 38.000 0.058 0.000 1.245 304 I HN 0.564 nan 8.210 nan 0.000 0.434 305 K N 7.859 127.919 120.400 -0.567 0.000 2.451 305 K HA 0.143 4.457 4.320 -0.009 0.000 0.280 305 K C -2.000 174.143 176.600 -0.762 0.000 1.020 305 K CA -1.008 54.518 56.287 -1.269 0.000 1.008 305 K CB 0.715 32.815 32.500 -0.665 0.000 0.917 305 K HN 0.195 nan 8.250 nan 0.000 0.478 306 P HA 0.001 nan 4.420 nan 0.000 0.237 306 P C -0.554 176.588 177.300 -0.265 0.000 1.723 306 P CA -0.193 62.640 63.100 -0.446 0.000 0.882 306 P CB -0.280 31.166 31.700 -0.422 0.000 1.810 307 T N -3.394 111.027 114.554 -0.221 0.000 2.748 307 T HA 0.049 4.393 4.350 -0.009 0.000 0.304 307 T C 1.002 175.656 174.700 -0.077 0.000 1.041 307 T CA -0.199 61.826 62.100 -0.126 0.000 1.033 307 T CB 0.629 69.437 68.868 -0.099 0.000 0.995 307 T HN -0.060 nan 8.240 nan 0.000 0.536 308 D N -0.200 120.173 120.400 -0.045 0.000 2.144 308 D HA -0.094 4.541 4.640 -0.009 0.000 0.199 308 D C 1.895 178.193 176.300 -0.004 0.000 0.984 308 D CA 1.430 55.419 54.000 -0.019 0.000 0.834 308 D CB -0.311 40.483 40.800 -0.010 0.000 0.955 308 D HN 0.888 nan 8.370 nan 0.000 0.465 309 E N 0.621 120.814 120.200 -0.012 0.000 2.031 309 E HA -0.204 4.141 4.350 -0.009 0.000 0.193 309 E C 1.595 178.207 176.600 0.020 0.000 0.994 309 E CA 1.010 57.409 56.400 -0.002 0.000 0.800 309 E CB 0.083 29.771 29.700 -0.020 0.000 0.752 309 E HN 0.047 nan 8.360 nan 0.000 0.447 310 N N 0.766 119.465 118.700 -0.002 0.000 2.104 310 N HA -0.153 4.581 4.740 -0.009 0.000 0.190 310 N C 2.025 177.624 175.510 0.149 0.000 1.024 310 N CA 0.976 54.053 53.050 0.045 0.000 0.853 310 N CB -0.378 38.081 38.487 -0.046 0.000 1.008 310 N HN 0.233 nan 8.380 nan 0.000 0.424 311 L N 0.307 121.573 121.223 0.072 0.000 2.083 311 L HA -0.108 4.226 4.340 -0.009 0.000 0.209 311 L C 2.295 179.263 176.870 0.163 0.000 1.083 311 L CA 1.063 55.970 54.840 0.110 0.000 0.752 311 L CB -0.402 41.679 42.059 0.036 0.000 0.899 311 L HN 0.143 nan 8.230 nan 0.000 0.433 312 A N 0.136 123.021 122.820 0.109 0.000 1.873 312 A HA -0.175 4.139 4.320 -0.009 0.000 0.215 312 A C 2.368 180.026 177.584 0.124 0.000 1.186 312 A CA 1.271 53.363 52.037 0.092 0.000 0.616 312 A CB -0.418 18.617 19.000 0.057 0.000 0.823 312 A HN 0.305 nan 8.150 nan 0.000 0.442 313 R N -2.003 118.600 120.500 0.171 0.000 2.096 313 R HA -0.158 4.177 4.340 -0.009 0.000 0.235 313 R C 2.142 178.636 176.300 0.324 0.000 1.127 313 R CA 1.613 57.858 56.100 0.243 0.000 0.968 313 R CB -0.609 29.840 30.300 0.248 0.000 0.861 313 R HN 0.708 nan 8.270 nan 0.000 0.440 314 Y N 2.070 122.467 120.300 0.162 0.000 2.181 314 Y HA -0.231 4.314 4.550 -0.009 0.000 0.288 314 Y C 2.273 178.153 175.900 -0.034 0.000 1.146 314 Y CA 1.773 59.752 58.100 -0.202 0.000 1.164 314 Y CB -0.216 38.120 38.460 -0.208 0.000 0.982 314 Y HN 0.058 nan 8.280 nan 0.000 0.515 315 E N -0.710 119.422 120.200 -0.113 0.000 2.150 315 E HA -0.145 4.199 4.350 -0.009 0.000 0.193 315 E C 2.097 178.606 176.600 -0.152 0.000 0.985 315 E CA 1.177 57.459 56.400 -0.197 0.000 0.814 315 E CB -0.055 29.625 29.700 -0.033 0.000 0.752 315 E HN 0.521 nan 8.360 nan 0.000 0.466 316 S N 0.340 116.018 115.700 -0.037 0.000 2.345 316 S HA -0.160 4.304 4.470 -0.009 0.000 0.220 316 S C 1.260 175.855 174.600 -0.008 0.000 1.031 316 S CA 1.137 59.335 58.200 -0.003 0.000 0.996 316 S CB -0.602 62.637 63.200 0.064 0.000 0.882 316 S HN 0.548 nan 8.310 nan 0.000 0.445 317 W N 2.303 123.507 121.300 -0.161 0.000 2.335 317 W HA -0.146 4.509 4.660 -0.009 0.000 0.311 317 W C 2.650 179.011 176.519 -0.263 0.000 1.213 317 W CA 1.479 58.727 57.345 -0.162 0.000 1.274 317 W CB -0.796 28.576 29.460 -0.148 0.000 1.148 317 W HN 0.245 nan 8.180 nan 0.000 0.498 318 S N -0.340 115.088 115.700 -0.453 0.000 2.440 318 S HA -0.178 4.286 4.470 -0.009 0.000 0.238 318 S C 1.754 176.048 174.600 -0.510 0.000 1.010 318 S CA 1.841 59.616 58.200 -0.708 0.000 0.972 318 S CB -0.681 62.064 63.200 -0.759 0.000 0.774 318 S HN 0.383 nan 8.310 nan 0.000 0.501 319 S N 0.265 115.755 115.700 -0.350 0.000 2.578 319 S HA 0.290 4.754 4.470 -0.009 0.000 0.231 319 S C 0.461 174.937 174.600 -0.207 0.000 0.994 319 S CA -0.079 57.972 58.200 -0.247 0.000 0.956 319 S CB 0.115 63.213 63.200 -0.170 0.000 0.870 319 S HN 0.473 nan 8.310 nan 0.000 0.494 320 S N 0.464 116.020 115.700 -0.240 0.000 2.617 320 S HA 0.484 4.948 4.470 -0.009 0.000 0.269 320 S C 1.019 175.514 174.600 -0.175 0.000 1.292 320 S CA -0.327 57.775 58.200 -0.164 0.000 1.010 320 S CB 1.401 64.533 63.200 -0.113 0.000 0.944 320 S HN 0.173 nan 8.310 nan 0.000 0.536 321 V N 1.677 121.525 119.914 -0.109 0.000 2.453 321 V HA -0.063 4.051 4.120 -0.009 0.000 0.247 321 V C 2.204 178.243 176.094 -0.092 0.000 1.048 321 V CA 2.216 64.459 62.300 -0.095 0.000 1.049 321 V CB -1.041 30.746 31.823 -0.060 0.000 0.672 321 V HN 1.135 nan 8.190 nan 0.000 0.457 322 T N -2.354 112.160 114.554 -0.067 0.000 3.272 322 T HA 0.013 4.357 4.350 -0.009 0.000 0.250 322 T C 1.489 176.166 174.700 -0.038 0.000 1.082 322 T CA 0.772 62.853 62.100 -0.032 0.000 0.968 322 T CB 0.103 68.984 68.868 0.022 0.000 1.015 322 T HN 0.647 nan 8.240 nan 0.000 0.563 323 Q N 2.557 122.249 119.800 -0.182 0.000 2.082 323 Q HA -0.268 4.066 4.340 -0.009 0.000 0.211 323 Q C 2.251 178.200 176.000 -0.084 0.000 1.002 323 Q CA 2.589 58.162 55.803 -0.384 0.000 0.868 323 Q CB -0.614 27.680 28.738 -0.740 0.000 0.931 323 Q HN 0.749 nan 8.270 nan 0.000 0.414 324 S N -0.653 115.001 115.700 -0.076 0.000 2.493 324 S HA -0.146 4.319 4.470 -0.009 0.000 0.243 324 S C 0.977 175.609 174.600 0.054 0.000 0.991 324 S CA 1.368 59.568 58.200 0.001 0.000 0.957 324 S CB -0.103 63.048 63.200 -0.082 0.000 0.756 324 S HN 0.553 nan 8.310 nan 0.000 0.521 325 E N 0.174 120.434 120.200 0.099 0.000 2.526 325 E HA 0.270 4.615 4.350 -0.009 0.000 0.208 325 E C -0.886 175.865 176.600 0.253 0.000 0.997 325 E CA -0.151 56.333 56.400 0.141 0.000 0.961 325 E CB 1.095 30.839 29.700 0.073 0.000 1.030 325 E HN 0.303 nan 8.360 nan 0.000 0.483 326 V N 1.870 122.012 119.914 0.379 0.000 2.487 326 V HA 0.219 4.333 4.120 -0.009 0.000 0.298 326 V C -0.776 175.669 176.094 0.585 0.000 1.028 326 V CA -0.883 61.684 62.300 0.445 0.000 0.860 326 V CB 1.141 33.243 31.823 0.465 0.000 0.991 326 V HN 0.115 nan 8.190 nan 0.000 0.427 327 F N 5.246 125.381 119.950 0.309 0.000 2.462 327 F HA 0.291 4.812 4.527 -0.010 0.000 0.360 327 F C 0.894 176.726 175.800 0.052 0.000 1.134 327 F CA -1.093 57.096 58.000 0.316 0.000 1.148 327 F CB 0.575 39.723 39.000 0.246 0.000 1.147 327 F HN 0.570 nan 8.300 nan 0.000 0.550 328 F N 4.588 124.052 119.950 -0.809 0.000 2.307 328 F HA -0.052 4.469 4.527 -0.010 0.000 0.301 328 F C 2.068 177.138 175.800 -1.217 0.000 1.076 328 F CA 1.752 58.965 58.000 -1.312 0.000 1.383 328 F CB -0.603 37.173 39.000 -2.040 0.000 1.055 328 F HN 0.529 nan 8.300 nan 0.000 0.526 329 G N -0.803 107.039 108.800 -1.597 0.000 2.586 329 G HA2 -0.202 3.752 3.960 -0.009 0.000 0.215 329 G HA3 -0.202 3.752 3.960 -0.009 0.000 0.215 329 G C 1.194 175.835 174.900 -0.431 0.000 1.128 329 G CA 0.884 45.401 45.100 -0.972 0.000 0.774 329 G HN 0.329 nan 8.290 nan 0.000 0.543 330 D N -0.299 119.887 120.400 -0.356 0.000 2.379 330 D HA 0.081 4.716 4.640 -0.009 0.000 0.208 330 D C 1.893 178.025 176.300 -0.281 0.000 1.065 330 D CA 0.208 54.106 54.000 -0.169 0.000 0.848 330 D CB 0.285 41.098 40.800 0.022 0.000 0.949 330 D HN 0.246 nan 8.370 nan 0.000 0.509 331 K N 0.806 120.899 120.400 -0.512 0.000 2.417 331 K HA 0.112 4.426 4.320 -0.009 0.000 0.196 331 K C 0.701 176.999 176.600 -0.504 0.000 1.023 331 K CA 0.063 56.077 56.287 -0.455 0.000 1.122 331 K CB 1.391 33.632 32.500 -0.432 0.000 0.850 331 K HN 0.066 nan 8.250 nan 0.000 0.521 332 V N -3.196 116.387 119.914 -0.552 0.000 3.158 332 V HA 0.325 4.439 4.120 -0.009 0.000 0.311 332 V C 0.382 176.311 176.094 -0.275 0.000 1.181 332 V CA -0.852 61.197 62.300 -0.418 0.000 1.054 332 V CB 1.914 33.422 31.823 -0.525 0.000 1.085 332 V HN -0.177 nan 8.190 nan 0.000 0.446 333 D N 0.183 120.463 120.400 -0.200 0.000 2.123 333 D HA 0.076 4.710 4.640 -0.009 0.000 0.200 333 D C 0.192 176.392 176.300 -0.166 0.000 0.976 333 D CA 1.423 55.333 54.000 -0.149 0.000 0.831 333 D CB 0.193 40.932 40.800 -0.100 0.000 0.974 333 D HN 0.470 nan 8.370 nan 0.000 0.469 334 K N 0.146 120.424 120.400 -0.203 0.000 2.471 334 K HA 0.327 4.642 4.320 -0.009 0.000 0.252 334 K C -1.262 175.140 176.600 -0.331 0.000 0.938 334 K CA -0.518 55.573 56.287 -0.326 0.000 0.796 334 K CB 2.454 34.691 32.500 -0.438 0.000 1.161 334 K HN -0.073 nan 8.250 nan 0.000 0.425 335 C N 4.836 123.999 119.300 -0.229 0.000 2.321 335 C HA 0.504 4.958 4.460 -0.009 0.000 0.323 335 C C -0.787 174.286 174.990 0.138 0.000 1.191 335 C CA -0.740 58.316 59.018 0.064 0.000 1.455 335 C CB -1.076 26.842 27.740 0.296 0.000 2.083 335 C HN 0.714 nan 8.230 nan 0.000 0.442 336 Y N 3.634 124.116 120.300 0.303 0.000 2.304 336 Y HA 0.350 4.895 4.550 -0.008 0.000 0.328 336 Y C 0.662 176.639 175.900 0.128 0.000 1.123 336 Y CA 0.045 58.286 58.100 0.234 0.000 1.218 336 Y CB 0.712 39.290 38.460 0.197 0.000 1.207 336 Y HN 0.523 nan 8.280 nan 0.000 0.495 337 K N 3.486 124.006 120.400 0.201 0.000 2.253 337 K HA 0.464 4.779 4.320 -0.009 0.000 0.277 337 K C -1.446 175.145 176.600 -0.014 0.000 1.053 337 K CA -0.454 55.793 56.287 -0.067 0.000 0.892 337 K CB 0.552 33.020 32.500 -0.054 0.000 1.102 337 K HN 0.826 nan 8.250 nan 0.000 0.469 338 C N 5.855 125.104 119.300 -0.085 0.000 2.293 338 C HA 0.440 4.895 4.460 -0.009 0.000 0.323 338 C C -0.529 174.452 174.990 -0.015 0.000 1.240 338 C CA -0.603 58.401 59.018 -0.025 0.000 1.497 338 C CB 0.044 27.768 27.740 -0.027 0.000 2.171 338 C HN 0.614 nan 8.230 nan 0.000 0.465 339 V N 7.287 127.205 119.914 0.006 0.000 2.432 339 V HA 0.315 4.430 4.120 -0.009 0.000 0.271 339 V C 0.138 176.273 176.094 0.067 0.000 1.046 339 V CA -0.109 62.208 62.300 0.028 0.000 0.945 339 V CB 1.323 33.165 31.823 0.032 0.000 0.992 339 V HN 0.693 nan 8.190 nan 0.000 0.471 340 V N 6.292 126.258 119.914 0.087 0.000 2.293 340 V HA 0.354 4.468 4.120 -0.009 0.000 0.275 340 V C 0.282 176.388 176.094 0.020 0.000 1.021 340 V CA -0.854 61.501 62.300 0.091 0.000 0.815 340 V CB 0.849 32.738 31.823 0.110 0.000 1.025 340 V HN 0.811 nan 8.190 nan 0.000 0.448 341 K N 3.010 123.369 120.400 -0.069 0.000 2.098 341 K HA 0.412 4.726 4.320 -0.009 0.000 0.257 341 K C 0.355 176.754 176.600 -0.335 0.000 0.999 341 K CA -0.650 55.508 56.287 -0.215 0.000 0.924 341 K CB 1.027 33.359 32.500 -0.280 0.000 1.028 341 K HN 0.813 nan 8.250 nan 0.000 0.466 342 Q N 0.182 119.866 119.800 -0.193 0.000 2.304 342 Q HA 0.087 4.422 4.340 -0.009 0.000 0.301 342 Q C 0.564 176.445 176.000 -0.198 0.000 1.063 342 Q CA 0.572 56.298 55.803 -0.129 0.000 0.947 342 Q CB 0.164 28.927 28.738 0.042 0.000 1.201 342 Q HN 0.867 nan 8.270 nan 0.000 0.389 343 G N 1.535 110.252 108.800 -0.138 0.000 2.234 343 G HA2 -0.251 3.703 3.960 -0.009 0.000 0.235 343 G HA3 -0.251 3.703 3.960 -0.009 0.000 0.235 343 G C -0.185 174.801 174.900 0.143 0.000 0.997 343 G CA 0.178 45.303 45.100 0.043 0.000 0.623 343 G HN 0.877 nan 8.290 nan 0.000 0.514 344 H N 0.505 119.486 119.070 -0.148 0.000 2.488 344 H HA 0.600 5.151 4.556 -0.008 0.000 0.347 344 H C -0.378 174.884 175.328 -0.111 0.000 1.174 344 H CA 0.050 56.053 56.048 -0.075 0.000 1.307 344 H CB 1.438 31.171 29.762 -0.047 0.000 1.517 344 H HN 0.141 nan 8.280 nan 0.000 0.554 345 T N 2.828 117.485 114.554 0.171 0.000 2.841 345 T HA 0.319 4.664 4.350 -0.009 0.000 0.285 345 T C -0.979 173.745 174.700 0.039 0.000 0.991 345 T CA -0.672 61.526 62.100 0.163 0.000 0.966 345 T CB 1.297 70.314 68.868 0.248 0.000 0.962 345 T HN 0.187 nan 8.240 nan 0.000 0.438 346 L N 3.182 124.362 121.223 -0.071 0.000 2.362 346 L HA 0.825 5.159 4.340 -0.009 0.000 0.271 346 L C -1.890 174.854 176.870 -0.210 0.000 1.002 346 L CA -0.682 54.096 54.840 -0.102 0.000 0.818 346 L CB 1.099 43.009 42.059 -0.249 0.000 1.298 346 L HN 0.554 nan 8.230 nan 0.000 0.420 347 F N 4.206 124.181 119.950 0.042 0.000 2.477 347 F HA 0.622 5.142 4.527 -0.011 0.000 0.335 347 F C -0.365 175.471 175.800 0.061 0.000 1.130 347 F CA -0.781 57.314 58.000 0.157 0.000 0.948 347 F CB 2.036 41.154 39.000 0.197 0.000 1.154 347 F HN 0.092 nan 8.300 nan 0.000 0.439 348 V N 5.430 125.415 119.914 0.119 0.000 2.384 348 V HA 0.443 4.557 4.120 -0.009 0.000 0.287 348 V C -2.105 173.838 176.094 -0.252 0.000 1.020 348 V CA -1.939 60.247 62.300 -0.190 0.000 0.850 348 V CB 1.606 33.237 31.823 -0.319 0.000 0.987 348 V HN 0.490 nan 8.190 nan 0.000 0.436 349 P HA 0.158 nan 4.420 nan 0.000 0.276 349 P C -0.062 177.080 177.300 -0.264 0.000 1.252 349 P CA -0.189 62.420 63.100 -0.818 0.000 0.802 349 P CB 0.368 31.337 31.700 -1.217 0.000 1.035 350 T N 0.599 115.010 114.554 -0.238 0.000 2.777 350 T HA 0.129 4.473 4.350 -0.009 0.000 0.273 350 T C 1.530 176.227 174.700 -0.006 0.000 1.016 350 T CA 1.510 63.535 62.100 -0.123 0.000 1.156 350 T CB -1.089 67.698 68.868 -0.135 0.000 1.019 350 T HN 0.876 nan 8.240 nan 0.000 0.503 351 G N 2.056 110.835 108.800 -0.035 0.000 2.220 351 G HA2 -0.273 3.681 3.960 -0.009 0.000 0.269 351 G HA3 -0.273 3.681 3.960 -0.009 0.000 0.269 351 G C 0.133 175.012 174.900 -0.034 0.000 0.977 351 G CA -0.008 45.063 45.100 -0.048 0.000 0.634 351 G HN 0.754 nan 8.290 nan 0.000 0.539 352 W N 0.783 122.005 121.300 -0.131 0.000 2.257 352 W HA 0.523 5.179 4.660 -0.007 0.000 0.337 352 W C 1.101 177.612 176.519 -0.013 0.000 1.321 352 W CA -0.115 57.182 57.345 -0.079 0.000 1.267 352 W CB 0.255 29.654 29.460 -0.102 0.000 1.187 352 W HN 0.147 nan 8.180 nan 0.000 0.565 353 I N 6.519 127.171 120.570 0.137 0.000 2.325 353 I HA 0.164 4.329 4.170 -0.009 0.000 0.291 353 I C 0.252 176.609 176.117 0.400 0.000 1.019 353 I CA -0.490 60.861 61.300 0.084 0.000 1.302 353 I CB 0.357 38.311 38.000 -0.076 0.000 1.401 353 I HN 0.377 nan 8.210 nan 0.000 0.485 354 H N 4.724 123.871 119.070 0.128 0.000 3.012 354 H HA 0.839 5.390 4.556 -0.009 0.000 0.367 354 H C -1.730 173.605 175.328 0.012 0.000 1.211 354 H CA -1.246 54.934 56.048 0.220 0.000 1.139 354 H CB 1.374 31.258 29.762 0.203 0.000 1.838 354 H HN 0.589 nan 8.280 nan 0.000 0.550 355 A N 1.453 124.175 122.820 -0.162 0.000 2.350 355 A HA 0.727 5.042 4.320 -0.009 0.000 0.318 355 A C -0.983 176.466 177.584 -0.226 0.000 1.132 355 A CA -0.657 51.081 52.037 -0.499 0.000 0.811 355 A CB 1.766 20.048 19.000 -1.197 0.000 1.313 355 A HN 0.444 nan 8.150 nan 0.000 0.454 356 V N 1.031 120.715 119.914 -0.382 0.000 2.686 356 V HA 0.496 4.610 4.120 -0.009 0.000 0.306 356 V C -1.217 174.761 176.094 -0.193 0.000 1.065 356 V CA -0.404 61.636 62.300 -0.434 0.000 0.894 356 V CB 1.475 32.864 31.823 -0.723 0.000 1.004 356 V HN 0.857 nan 8.190 nan 0.000 0.424 357 L N 3.870 125.091 121.223 -0.002 0.000 2.313 357 L HA 0.688 5.023 4.340 -0.009 0.000 0.283 357 L C 0.295 177.177 176.870 0.021 0.000 1.013 357 L CA 0.425 55.377 54.840 0.187 0.000 0.816 357 L CB 2.031 44.323 42.059 0.388 0.000 1.236 357 L HN 0.710 nan 8.230 nan 0.000 0.419 358 T N 3.259 117.838 114.554 0.042 0.000 2.776 358 T HA 0.060 4.404 4.350 -0.009 0.000 0.292 358 T C 1.266 175.997 174.700 0.052 0.000 0.921 358 T CA 0.405 62.518 62.100 0.022 0.000 1.038 358 T CB 0.705 69.599 68.868 0.042 0.000 0.910 358 T HN 0.765 nan 8.240 nan 0.000 0.536 359 S N 3.368 119.092 115.700 0.039 0.000 2.423 359 S HA -0.004 4.460 4.470 -0.009 0.000 0.231 359 S C 0.707 175.335 174.600 0.046 0.000 1.014 359 S CA 0.914 59.141 58.200 0.045 0.000 0.965 359 S CB 0.074 63.295 63.200 0.034 0.000 0.785 359 S HN 0.691 nan 8.310 nan 0.000 0.495 360 Q N 0.638 120.476 119.800 0.064 0.000 2.462 360 Q HA 0.277 4.611 4.340 -0.009 0.000 0.285 360 Q C -1.807 174.274 176.000 0.135 0.000 1.035 360 Q CA -0.835 55.016 55.803 0.079 0.000 0.799 360 Q CB 0.647 29.439 28.738 0.091 0.000 1.452 360 Q HN 0.106 nan 8.270 nan 0.000 0.404 361 D N 1.159 121.644 120.400 0.143 0.000 2.586 361 D HA 0.034 4.668 4.640 -0.009 0.000 0.234 361 D C -0.500 176.122 176.300 0.536 0.000 1.132 361 D CA 0.677 54.839 54.000 0.270 0.000 0.860 361 D CB 0.376 41.296 40.800 0.200 0.000 1.159 361 D HN 0.388 nan 8.370 nan 0.000 0.490 362 C N 4.374 123.956 119.300 0.471 0.000 2.712 362 C HA 0.704 5.159 4.460 -0.009 0.000 0.308 362 C C -0.773 174.069 174.990 -0.248 0.000 1.201 362 C CA -0.778 58.349 59.018 0.182 0.000 1.554 362 C CB 1.226 29.011 27.740 0.075 0.000 2.117 362 C HN 0.663 nan 8.230 nan 0.000 0.480 363 M N 4.597 123.692 119.600 -0.842 0.000 2.263 363 M HA 0.681 5.155 4.480 -0.009 0.000 0.295 363 M C -0.670 175.268 176.300 -0.603 0.000 1.028 363 M CA -0.073 54.670 55.300 -0.929 0.000 0.921 363 M CB 1.664 33.357 32.600 -1.511 0.000 1.601 363 M HN 0.978 nan 8.290 nan 0.000 0.440 364 A N 3.766 126.302 122.820 -0.474 0.000 2.527 364 A HA 0.933 5.247 4.320 -0.009 0.000 0.293 364 A C -2.060 175.258 177.584 -0.444 0.000 1.117 364 A CA -0.500 51.386 52.037 -0.252 0.000 0.723 364 A CB 1.490 20.460 19.000 -0.049 0.000 1.313 364 A HN 0.746 nan 8.150 nan 0.000 0.411 365 F N -0.384 119.651 119.950 0.141 0.000 2.551 365 F HA 0.747 5.268 4.527 -0.010 0.000 0.316 365 F C 0.750 176.459 175.800 -0.151 0.000 1.089 365 F CA 0.206 58.286 58.000 0.134 0.000 0.915 365 F CB 2.932 42.096 39.000 0.274 0.000 1.186 365 F HN 0.961 nan 8.300 nan 0.000 0.456 366 G N -0.021 108.551 108.800 -0.380 0.000 2.645 366 G HA2 0.683 4.638 3.960 -0.009 0.000 0.292 366 G HA3 0.683 4.638 3.960 -0.009 0.000 0.292 366 G C -1.495 172.649 174.900 -1.261 0.000 1.415 366 G CA -0.513 43.786 45.100 -1.335 0.000 0.785 366 G HN 0.976 nan 8.290 nan 0.000 0.483 367 G N -0.799 107.065 108.800 -1.561 0.000 2.632 367 G HA2 0.538 4.492 3.960 -0.009 0.000 0.292 367 G HA3 0.538 4.492 3.960 -0.009 0.000 0.292 367 G C -1.724 173.105 174.900 -0.118 0.000 1.465 367 G CA -0.802 44.067 45.100 -0.384 0.000 0.824 367 G HN 0.671 nan 8.290 nan 0.000 0.509 368 N N -1.049 117.805 118.700 0.257 0.000 2.432 368 N HA 0.878 5.612 4.740 -0.009 0.000 0.292 368 N C -0.929 174.877 175.510 0.493 0.000 1.193 368 N CA -0.452 52.726 53.050 0.213 0.000 0.878 368 N CB 1.942 40.465 38.487 0.059 0.000 1.252 368 N HN 0.689 nan 8.380 nan 0.000 0.520 369 F N -1.700 118.381 119.950 0.219 0.000 2.708 369 F HA 0.539 5.060 4.527 -0.010 0.000 0.309 369 F C -2.181 173.651 175.800 0.054 0.000 1.120 369 F CA -1.180 56.952 58.000 0.219 0.000 0.978 369 F CB 0.750 39.906 39.000 0.260 0.000 1.283 369 F HN 0.141 nan 8.300 nan 0.000 0.439 370 L N 3.005 124.229 121.223 0.001 0.000 2.334 370 L HA 0.817 5.151 4.340 -0.009 0.000 0.270 370 L C -0.520 176.013 176.870 -0.562 0.000 1.018 370 L CA -0.796 53.690 54.840 -0.590 0.000 0.811 370 L CB 1.939 43.435 42.059 -0.937 0.000 1.271 370 L HN 1.010 nan 8.230 nan 0.000 0.443 371 H N -1.887 116.725 119.070 -0.763 0.000 2.928 371 H HA 0.401 4.952 4.556 -0.008 0.000 0.285 371 H C -0.634 174.680 175.328 -0.023 0.000 1.438 371 H CA -0.973 54.904 56.048 -0.285 0.000 1.176 371 H CB 0.463 30.312 29.762 0.145 0.000 1.864 371 H HN 0.256 nan 8.280 nan 0.000 0.567 372 N N -0.303 118.751 118.700 0.590 0.000 2.412 372 N HA 0.057 4.791 4.740 -0.009 0.000 0.184 372 N C 1.296 177.157 175.510 0.584 0.000 1.101 372 N CA 0.371 53.801 53.050 0.633 0.000 0.881 372 N CB 0.253 39.133 38.487 0.655 0.000 0.969 372 N HN 0.541 nan 8.380 nan 0.000 0.459 373 L N 0.070 121.641 121.223 0.579 0.000 2.201 373 L HA -0.001 4.334 4.340 -0.009 0.000 0.212 373 L C 0.060 177.109 176.870 0.298 0.000 1.105 373 L CA 0.902 55.931 54.840 0.316 0.000 0.775 373 L CB -0.092 42.072 42.059 0.176 0.000 0.913 373 L HN 0.075 nan 8.230 nan 0.000 0.440 374 N N -0.487 118.362 118.700 0.248 0.000 2.664 374 N HA 0.254 4.989 4.740 -0.009 0.000 0.287 374 N C 0.902 176.430 175.510 0.030 0.000 1.869 374 N CA -0.015 53.106 53.050 0.118 0.000 0.832 374 N CB 0.936 39.469 38.487 0.075 0.000 1.293 374 N HN 0.134 nan 8.380 nan 0.000 0.498 375 I N 0.058 120.693 120.570 0.108 0.000 2.163 375 I HA -0.200 3.964 4.170 -0.009 0.000 0.243 375 I C 2.541 178.715 176.117 0.095 0.000 1.085 375 I CA 1.701 63.075 61.300 0.122 0.000 1.347 375 I CB -0.289 37.857 38.000 0.243 0.000 1.044 375 I HN 0.294 nan 8.210 nan 0.000 0.408 376 G N 0.915 109.766 108.800 0.084 0.000 2.491 376 G HA2 -0.367 3.587 3.960 -0.009 0.000 0.218 376 G HA3 -0.367 3.587 3.960 -0.009 0.000 0.218 376 G C 1.633 176.563 174.900 0.050 0.000 1.180 376 G CA 1.271 46.407 45.100 0.061 0.000 0.774 376 G HN 0.233 nan 8.290 nan 0.000 0.562 377 M N 0.594 120.211 119.600 0.029 0.000 2.108 377 M HA -0.044 4.430 4.480 -0.009 0.000 0.261 377 M C 2.606 178.906 176.300 0.000 0.000 1.066 377 M CA 1.644 56.946 55.300 0.004 0.000 1.107 377 M CB -0.594 31.996 32.600 -0.017 0.000 1.356 377 M HN 0.374 nan 8.290 nan 0.000 0.406 378 Q N -0.466 119.327 119.800 -0.013 0.000 2.061 378 Q HA -0.181 4.154 4.340 -0.009 0.000 0.204 378 Q C 2.132 178.210 176.000 0.130 0.000 0.984 378 Q CA 1.935 57.737 55.803 -0.001 0.000 0.846 378 Q CB -0.396 28.295 28.738 -0.078 0.000 0.902 378 Q HN 0.526 nan 8.270 nan 0.000 0.421 379 L N 0.107 121.451 121.223 0.203 0.000 2.046 379 L HA -0.191 4.143 4.340 -0.009 0.000 0.208 379 L C 2.581 179.559 176.870 0.180 0.000 1.077 379 L CA 1.026 56.032 54.840 0.277 0.000 0.747 379 L CB -0.428 41.752 42.059 0.200 0.000 0.896 379 L HN 0.188 nan 8.230 nan 0.000 0.432 380 R N -0.556 120.003 120.500 0.099 0.000 2.091 380 R HA -0.186 4.149 4.340 -0.009 0.000 0.238 380 R C 2.352 178.682 176.300 0.050 0.000 1.136 380 R CA 1.915 58.053 56.100 0.064 0.000 0.959 380 R CB -0.839 29.482 30.300 0.035 0.000 0.856 380 R HN 0.446 nan 8.270 nan 0.000 0.437 381 C N -0.490 118.830 119.300 0.033 0.000 2.440 381 C HA -0.114 4.340 4.460 -0.009 0.000 0.278 381 C C 2.475 177.463 174.990 -0.003 0.000 1.295 381 C CA 0.135 59.161 59.018 0.013 0.000 1.738 381 C CB -1.095 26.638 27.740 -0.011 0.000 1.987 381 C HN 0.489 nan 8.230 nan 0.000 0.492 382 Y N 2.430 122.617 120.300 -0.188 0.000 2.145 382 Y HA -0.160 4.384 4.550 -0.009 0.000 0.286 382 Y C 2.366 178.200 175.900 -0.110 0.000 1.145 382 Y CA 1.821 59.727 58.100 -0.324 0.000 1.148 382 Y CB -0.407 37.623 38.460 -0.717 0.000 0.981 382 Y HN 0.262 nan 8.280 nan 0.000 0.507 383 E N 0.031 120.185 120.200 -0.077 0.000 2.110 383 E HA -0.255 4.090 4.350 -0.009 0.000 0.193 383 E C 2.364 178.901 176.600 -0.105 0.000 0.988 383 E CA 1.475 57.819 56.400 -0.094 0.000 0.804 383 E CB -0.638 29.095 29.700 0.056 0.000 0.745 383 E HN 0.628 nan 8.360 nan 0.000 0.458 384 M N 0.581 120.148 119.600 -0.054 0.000 2.159 384 M HA -0.176 4.299 4.480 -0.009 0.000 0.263 384 M C 1.708 177.973 176.300 -0.058 0.000 1.063 384 M CA 1.509 56.794 55.300 -0.025 0.000 1.110 384 M CB 0.053 32.676 32.600 0.037 0.000 1.374 384 M HN 0.001 nan 8.290 nan 0.000 0.411 385 E N 0.067 120.206 120.200 -0.100 0.000 2.106 385 E HA -0.201 4.144 4.350 -0.009 0.000 0.192 385 E C 1.944 178.455 176.600 -0.149 0.000 0.984 385 E CA 1.218 57.556 56.400 -0.104 0.000 0.806 385 E CB 0.008 29.646 29.700 -0.103 0.000 0.750 385 E HN 0.535 nan 8.360 nan 0.000 0.458 386 K N 0.599 120.854 120.400 -0.242 0.000 2.026 386 K HA -0.117 4.197 4.320 -0.009 0.000 0.208 386 K C 2.246 178.783 176.600 -0.106 0.000 1.048 386 K CA 1.092 57.261 56.287 -0.198 0.000 0.929 386 K CB -0.053 32.306 32.500 -0.235 0.000 0.713 386 K HN 0.003 nan 8.250 nan 0.000 0.439 387 R N 0.752 121.201 120.500 -0.086 0.000 2.080 387 R HA -0.088 4.247 4.340 -0.009 0.000 0.236 387 R C 2.224 178.485 176.300 -0.065 0.000 1.137 387 R CA 1.245 57.310 56.100 -0.057 0.000 0.943 387 R CB -0.534 29.741 30.300 -0.042 0.000 0.846 387 R HN 0.171 nan 8.270 nan 0.000 0.431 388 L N 1.293 122.471 121.223 -0.075 0.000 2.642 388 L HA -0.079 4.256 4.340 -0.009 0.000 0.236 388 L C 0.282 177.102 176.870 -0.082 0.000 1.169 388 L CA 0.731 55.517 54.840 -0.090 0.000 0.851 388 L CB -0.377 41.620 42.059 -0.103 0.000 0.968 388 L HN 0.250 nan 8.230 nan 0.000 0.453 389 K N 0.036 120.394 120.400 -0.069 0.000 3.096 389 K HA -0.147 4.167 4.320 -0.009 0.000 0.266 389 K C 0.005 176.579 176.600 -0.045 0.000 1.043 389 K CA 0.340 56.594 56.287 -0.055 0.000 0.758 389 K CB -2.082 30.388 32.500 -0.051 0.000 1.260 389 K HN 0.237 nan 8.250 nan 0.000 0.481 390 T N 2.229 116.758 114.554 -0.042 0.000 2.853 390 T HA 0.164 4.508 4.350 -0.009 0.000 0.298 390 T C -2.048 172.675 174.700 0.039 0.000 0.978 390 T CA -0.911 61.185 62.100 -0.007 0.000 1.152 390 T CB 0.566 69.440 68.868 0.010 0.000 0.914 390 T HN 0.021 nan 8.240 nan 0.000 0.539 391 P HA 0.035 nan 4.420 nan 0.000 0.264 391 P C 0.809 178.156 177.300 0.079 0.000 1.183 391 P CA -0.157 63.003 63.100 0.099 0.000 0.763 391 P CB 0.473 32.281 31.700 0.181 0.000 0.807 392 D N 2.191 122.598 120.400 0.012 0.000 2.172 392 D HA -0.194 4.441 4.640 -0.009 0.000 0.196 392 D C 1.989 178.242 176.300 -0.078 0.000 0.999 392 D CA 1.600 55.585 54.000 -0.025 0.000 0.856 392 D CB -0.251 40.520 40.800 -0.048 0.000 0.934 392 D HN 0.298 nan 8.370 nan 0.000 0.453 393 L N -0.744 120.399 121.223 -0.134 0.000 2.456 393 L HA -0.013 4.321 4.340 -0.009 0.000 0.224 393 L C 1.755 178.361 176.870 -0.441 0.000 1.148 393 L CA 1.303 55.960 54.840 -0.304 0.000 0.825 393 L CB -1.206 40.618 42.059 -0.392 0.000 0.937 393 L HN -0.039 nan 8.230 nan 0.000 0.450 394 F N -0.146 119.739 119.950 -0.108 0.000 2.750 394 F HA 0.405 4.926 4.527 -0.010 0.000 0.297 394 F C 0.922 176.692 175.800 -0.049 0.000 1.138 394 F CA -0.622 57.316 58.000 -0.102 0.000 1.346 394 F CB 0.148 39.119 39.000 -0.049 0.000 0.965 394 F HN 0.192 nan 8.300 nan 0.000 0.514 395 K N -0.670 119.759 120.400 0.049 0.000 2.400 395 K HA 0.306 4.620 4.320 -0.009 0.000 0.246 395 K C -1.081 175.588 176.600 0.116 0.000 0.995 395 K CA -1.171 55.219 56.287 0.171 0.000 0.840 395 K CB 2.081 34.693 32.500 0.187 0.000 1.293 395 K HN -0.172 nan 8.250 nan 0.000 0.445 396 F N 3.267 123.390 119.950 0.288 0.000 2.557 396 F HA 0.031 4.552 4.527 -0.010 0.000 0.384 396 F C -1.595 174.303 175.800 0.164 0.000 1.057 396 F CA -1.133 57.080 58.000 0.354 0.000 1.169 396 F CB 0.444 39.771 39.000 0.545 0.000 1.070 396 F HN 0.437 nan 8.300 nan 0.000 0.554 397 P HA -0.299 nan 4.420 nan 0.000 0.211 397 P C 0.030 177.149 177.300 -0.300 0.000 0.948 397 P CA 2.013 64.907 63.100 -0.343 0.000 1.010 397 P CB -0.054 31.411 31.700 -0.392 0.000 0.737 398 F N -2.511 117.551 119.950 0.188 0.000 2.550 398 F HA 0.281 4.803 4.527 -0.010 0.000 0.312 398 F C 1.307 177.348 175.800 0.402 0.000 1.256 398 F CA -0.599 57.551 58.000 0.250 0.000 1.182 398 F CB -0.807 38.347 39.000 0.256 0.000 1.383 398 F HN -0.140 nan 8.300 nan 0.000 0.541 399 F N 1.356 121.550 119.950 0.407 0.000 2.065 399 F HA -0.253 4.268 4.527 -0.010 0.000 0.298 399 F C 2.070 177.903 175.800 0.056 0.000 1.112 399 F CA 2.176 60.316 58.000 0.233 0.000 1.212 399 F CB 0.031 38.970 39.000 -0.101 0.000 0.975 399 F HN 0.250 nan 8.300 nan 0.000 0.476 400 E N 0.133 120.297 120.200 -0.059 0.000 2.106 400 E HA -0.155 4.190 4.350 -0.009 0.000 0.192 400 E C 2.380 178.969 176.600 -0.018 0.000 0.984 400 E CA 0.816 57.070 56.400 -0.242 0.000 0.806 400 E CB -0.474 28.949 29.700 -0.463 0.000 0.750 400 E HN 0.518 nan 8.360 nan 0.000 0.458 401 A N 1.682 124.571 122.820 0.115 0.000 1.865 401 A HA -0.206 4.108 4.320 -0.009 0.000 0.217 401 A C 2.234 179.855 177.584 0.062 0.000 1.191 401 A CA 1.332 53.404 52.037 0.058 0.000 0.623 401 A CB -0.521 18.510 19.000 0.051 0.000 0.826 401 A HN 0.232 nan 8.150 nan 0.000 0.444 402 I N -0.549 120.248 120.570 0.378 0.000 2.493 402 I HA -0.174 3.990 4.170 -0.009 0.000 0.254 402 I C 2.246 178.373 176.117 0.016 0.000 1.160 402 I CA 0.836 62.428 61.300 0.486 0.000 1.445 402 I CB -0.499 37.890 38.000 0.649 0.000 1.086 402 I HN 0.412 nan 8.210 nan 0.000 0.433 403 C N -0.458 118.711 119.300 -0.219 0.000 2.435 403 C HA -0.159 4.295 4.460 -0.009 0.000 0.279 403 C C 2.464 177.222 174.990 -0.386 0.000 1.321 403 C CA 0.538 59.299 59.018 -0.428 0.000 1.752 403 C CB -1.630 25.868 27.740 -0.403 0.000 1.959 403 C HN 0.695 nan 8.230 nan 0.000 0.500 404 W N -0.259 120.924 121.300 -0.195 0.000 2.379 404 W HA 0.018 4.672 4.660 -0.009 0.000 0.307 404 W C 2.372 178.750 176.519 -0.236 0.000 1.200 404 W CA 0.696 57.905 57.345 -0.227 0.000 1.297 404 W CB -0.745 28.534 29.460 -0.301 0.000 1.140 404 W HN 0.212 nan 8.180 nan 0.000 0.507 405 F N -0.089 119.895 119.950 0.056 0.000 2.091 405 F HA -0.326 4.195 4.527 -0.009 0.000 0.299 405 F C 2.233 177.877 175.800 -0.260 0.000 1.103 405 F CA 1.235 59.191 58.000 -0.074 0.000 1.228 405 F CB -1.145 37.828 39.000 -0.045 0.000 0.984 405 F HN -0.334 nan 8.300 nan 0.000 0.477 406 V N 0.105 119.873 119.914 -0.245 0.000 2.287 406 V HA -0.348 3.766 4.120 -0.009 0.000 0.248 406 V C 2.531 178.280 176.094 -0.574 0.000 1.053 406 V CA 1.836 63.697 62.300 -0.731 0.000 1.027 406 V CB -1.346 29.773 31.823 -1.173 0.000 0.646 406 V HN 0.402 nan 8.190 nan 0.000 0.447 407 A N -0.249 122.348 122.820 -0.370 0.000 1.908 407 A HA -0.289 4.025 4.320 -0.009 0.000 0.218 407 A C 2.357 179.841 177.584 -0.166 0.000 1.181 407 A CA 2.291 54.183 52.037 -0.243 0.000 0.627 407 A CB -0.532 18.360 19.000 -0.180 0.000 0.818 407 A HN 0.537 nan 8.150 nan 0.000 0.445 408 K N -0.443 119.897 120.400 -0.101 0.000 2.057 408 K HA -0.168 4.147 4.320 -0.009 0.000 0.207 408 K C 1.825 178.350 176.600 -0.125 0.000 1.049 408 K CA 1.569 57.819 56.287 -0.062 0.000 0.931 408 K CB -0.200 32.311 32.500 0.019 0.000 0.714 408 K HN 0.497 nan 8.250 nan 0.000 0.440 409 N N 0.601 119.161 118.700 -0.233 0.000 2.216 409 N HA -0.092 4.642 4.740 -0.009 0.000 0.183 409 N C 1.852 177.201 175.510 -0.268 0.000 1.017 409 N CA 0.914 53.792 53.050 -0.286 0.000 0.861 409 N CB 0.013 38.153 38.487 -0.578 0.000 0.986 409 N HN 0.214 nan 8.380 nan 0.000 0.428 410 L N 0.740 121.767 121.223 -0.327 0.000 2.201 410 L HA -0.106 4.229 4.340 -0.009 0.000 0.212 410 L C 2.327 179.119 176.870 -0.130 0.000 1.105 410 L CA 0.325 55.041 54.840 -0.207 0.000 0.775 410 L CB -0.271 41.664 42.059 -0.207 0.000 0.913 410 L HN 0.130 nan 8.230 nan 0.000 0.440 411 L N 0.839 121.985 121.223 -0.128 0.000 2.046 411 L HA -0.193 4.141 4.340 -0.009 0.000 0.208 411 L C 2.771 179.597 176.870 -0.073 0.000 1.077 411 L CA 2.540 57.323 54.840 -0.096 0.000 0.747 411 L CB -0.821 41.181 42.059 -0.096 0.000 0.896 411 L HN 0.273 nan 8.230 nan 0.000 0.432 412 E N -1.408 118.751 120.200 -0.068 0.000 2.072 412 E HA -0.182 4.162 4.350 -0.009 0.000 0.191 412 E C 2.067 178.653 176.600 -0.024 0.000 0.985 412 E CA 1.752 58.127 56.400 -0.040 0.000 0.801 412 E CB -1.666 28.015 29.700 -0.032 0.000 0.750 412 E HN 0.630 nan 8.360 nan 0.000 0.452 413 T N 0.800 115.336 114.554 -0.029 0.000 2.833 413 T HA -0.025 4.320 4.350 -0.009 0.000 0.269 413 T C 2.043 176.737 174.700 -0.009 0.000 1.054 413 T CA 1.186 63.283 62.100 -0.006 0.000 1.135 413 T CB -0.210 68.660 68.868 0.004 0.000 0.869 413 T HN 0.317 nan 8.240 nan 0.000 0.466 414 L N 0.004 121.209 121.223 -0.030 0.000 2.131 414 L HA -0.008 4.326 4.340 -0.009 0.000 0.206 414 L C 2.608 179.470 176.870 -0.013 0.000 1.087 414 L CA 1.175 55.998 54.840 -0.029 0.000 0.767 414 L CB -0.281 41.746 42.059 -0.053 0.000 0.917 414 L HN 0.196 nan 8.230 nan 0.000 0.441 415 K N 0.202 120.592 120.400 -0.016 0.000 1.984 415 K HA -0.181 4.133 4.320 -0.009 0.000 0.209 415 K C 1.938 178.546 176.600 0.013 0.000 1.046 415 K CA 1.528 57.810 56.287 -0.008 0.000 0.934 415 K CB -0.175 32.316 32.500 -0.014 0.000 0.717 415 K HN 0.279 nan 8.250 nan 0.000 0.438 416 E N 1.052 121.263 120.200 0.019 0.000 2.114 416 E HA -0.234 4.111 4.350 -0.009 0.000 0.199 416 E C 2.113 178.760 176.600 0.078 0.000 1.008 416 E CA 1.146 57.570 56.400 0.041 0.000 0.810 416 E CB -0.219 29.505 29.700 0.039 0.000 0.739 416 E HN 0.232 nan 8.360 nan 0.000 0.456 417 L N 0.088 121.359 121.223 0.079 0.000 2.046 417 L HA -0.247 4.088 4.340 -0.009 0.000 0.208 417 L C 2.997 179.959 176.870 0.153 0.000 1.077 417 L CA 1.790 56.715 54.840 0.143 0.000 0.747 417 L CB -0.492 41.618 42.059 0.086 0.000 0.896 417 L HN 0.170 nan 8.230 nan 0.000 0.432 418 R N 0.387 120.929 120.500 0.069 0.000 2.153 418 R HA 0.009 4.343 4.340 -0.009 0.000 0.218 418 R C 1.754 178.059 176.300 0.008 0.000 1.072 418 R CA 1.230 57.349 56.100 0.032 0.000 0.990 418 R CB -1.691 28.613 30.300 0.008 0.000 0.889 418 R HN 0.531 nan 8.270 nan 0.000 0.452 419 E N 1.224 121.436 120.200 0.020 0.000 2.296 419 E HA 0.201 4.545 4.350 -0.009 0.000 0.196 419 E C 0.029 176.631 176.600 0.003 0.000 1.143 419 E CA 0.252 56.654 56.400 0.004 0.000 1.145 419 E CB -0.350 29.356 29.700 0.011 0.000 1.215 419 E HN 0.629 nan 8.360 nan 0.000 0.447 420 D N -0.905 119.482 120.400 -0.021 0.000 2.742 420 D HA 0.158 4.792 4.640 -0.009 0.000 0.302 420 D C 0.774 176.820 176.300 -0.424 0.000 1.588 420 D CA 0.403 54.350 54.000 -0.088 0.000 0.873 420 D CB 0.517 41.401 40.800 0.140 0.000 1.418 420 D HN 0.621 nan 8.370 nan 0.000 0.420 421 G N 1.568 110.182 108.800 -0.310 0.000 2.333 421 G HA2 -0.280 3.674 3.960 -0.009 0.000 0.296 421 G HA3 -0.280 3.674 3.960 -0.009 0.000 0.296 421 G C -0.362 174.179 174.900 -0.598 0.000 1.059 421 G CA 0.199 45.059 45.100 -0.400 0.000 1.050 421 G HN 0.187 nan 8.290 nan 0.000 0.508 422 F N -1.059 118.885 119.950 -0.011 0.000 2.565 422 F HA 0.515 5.037 4.527 -0.009 0.000 0.313 422 F C 0.208 175.998 175.800 -0.016 0.000 1.091 422 F CA -1.294 56.699 58.000 -0.011 0.000 0.915 422 F CB 1.970 40.965 39.000 -0.008 0.000 1.208 422 F HN 0.038 nan 8.300 nan 0.000 0.453 423 Q N 3.351 123.280 119.800 0.215 0.000 2.390 423 Q HA 0.338 4.673 4.340 -0.009 0.000 0.249 423 Q C -2.294 173.743 176.000 0.062 0.000 0.996 423 Q CA -1.722 54.139 55.803 0.097 0.000 0.899 423 Q CB 1.337 30.115 28.738 0.068 0.000 1.216 423 Q HN 0.309 nan 8.270 nan 0.000 0.465 424 P HA -0.073 nan 4.420 nan 0.000 0.266 424 P C -0.433 176.833 177.300 -0.057 0.000 1.193 424 P CA 0.310 63.392 63.100 -0.030 0.000 0.770 424 P CB 0.561 32.230 31.700 -0.052 0.000 0.836 425 Q N 0.795 120.534 119.800 -0.102 0.000 2.337 425 Q HA 0.017 4.351 4.340 -0.009 0.000 0.270 425 Q C 1.295 177.205 176.000 -0.150 0.000 1.002 425 Q CA 0.377 56.128 55.803 -0.086 0.000 0.888 425 Q CB 0.338 29.067 28.738 -0.016 0.000 1.222 425 Q HN 0.489 nan 8.270 nan 0.000 0.400 426 T N 1.977 116.516 114.554 -0.024 0.000 2.624 426 T HA -0.292 4.052 4.350 -0.009 0.000 0.268 426 T C 1.535 176.228 174.700 -0.010 0.000 1.041 426 T CA 2.336 64.433 62.100 -0.004 0.000 1.159 426 T CB -0.517 68.382 68.868 0.050 0.000 0.863 426 T HN 0.767 nan 8.240 nan 0.000 0.434 427 Y N 1.401 121.719 120.300 0.030 0.000 2.165 427 Y HA -0.032 4.513 4.550 -0.008 0.000 0.286 427 Y C 2.229 178.165 175.900 0.060 0.000 1.155 427 Y CA 0.608 58.737 58.100 0.048 0.000 1.164 427 Y CB -0.994 37.502 38.460 0.060 0.000 0.978 427 Y HN 0.106 nan 8.280 nan 0.000 0.513 428 L N 0.462 121.053 121.223 -1.052 0.000 2.093 428 L HA -0.096 4.238 4.340 -0.009 0.000 0.208 428 L C 2.288 179.006 176.870 -0.252 0.000 1.085 428 L CA 1.254 55.687 54.840 -0.678 0.000 0.755 428 L CB -0.803 40.814 42.059 -0.737 0.000 0.904 428 L HN 0.274 nan 8.230 nan 0.000 0.435 429 V N -0.545 119.247 119.914 -0.204 0.000 2.270 429 V HA -0.320 3.795 4.120 -0.009 0.000 0.245 429 V C 2.487 178.546 176.094 -0.058 0.000 1.043 429 V CA 2.014 64.250 62.300 -0.106 0.000 1.014 429 V CB -0.679 31.096 31.823 -0.079 0.000 0.645 429 V HN 0.527 nan 8.190 nan 0.000 0.447 430 Q N 0.019 119.802 119.800 -0.028 0.000 2.234 430 Q HA -0.143 4.191 4.340 -0.009 0.000 0.206 430 Q C 2.289 178.306 176.000 0.028 0.000 0.980 430 Q CA 1.588 57.399 55.803 0.012 0.000 0.869 430 Q CB -0.469 28.296 28.738 0.044 0.000 0.912 430 Q HN 0.744 nan 8.270 nan 0.000 0.436 431 G N 0.200 109.022 108.800 0.037 0.000 2.404 431 G HA2 -0.173 3.781 3.960 -0.009 0.000 0.214 431 G HA3 -0.173 3.781 3.960 -0.009 0.000 0.214 431 G C 1.490 176.411 174.900 0.035 0.000 1.189 431 G CA 0.504 45.650 45.100 0.076 0.000 0.789 431 G HN 0.198 nan 8.290 nan 0.000 0.533 432 V N 0.878 120.787 119.914 -0.009 0.000 2.392 432 V HA -0.184 3.931 4.120 -0.009 0.000 0.249 432 V C 2.701 178.778 176.094 -0.028 0.000 1.059 432 V CA 2.286 64.563 62.300 -0.039 0.000 1.051 432 V CB -0.371 31.408 31.823 -0.072 0.000 0.658 432 V HN 0.400 nan 8.190 nan 0.000 0.455 433 K N 0.118 120.506 120.400 -0.020 0.000 2.002 433 K HA -0.195 4.120 4.320 -0.009 0.000 0.209 433 K C 2.260 178.874 176.600 0.022 0.000 1.048 433 K CA 1.628 57.916 56.287 0.001 0.000 0.930 433 K CB -0.403 32.094 32.500 -0.006 0.000 0.714 433 K HN 0.426 nan 8.250 nan 0.000 0.438 434 A N 1.087 123.910 122.820 0.005 0.000 1.940 434 A HA -0.181 4.133 4.320 -0.009 0.000 0.219 434 A C 2.013 179.553 177.584 -0.073 0.000 1.176 434 A CA 1.417 53.445 52.037 -0.015 0.000 0.631 434 A CB -0.583 18.425 19.000 0.013 0.000 0.814 434 A HN 0.388 nan 8.150 nan 0.000 0.446 435 L N -1.127 120.052 121.223 -0.073 0.000 2.141 435 L HA -0.089 4.245 4.340 -0.009 0.000 0.209 435 L C 2.228 178.956 176.870 -0.236 0.000 1.094 435 L CA 2.501 57.234 54.840 -0.178 0.000 0.763 435 L CB -0.754 41.215 42.059 -0.150 0.000 0.908 435 L HN 0.637 nan 8.230 nan 0.000 0.437 436 H N -1.092 117.852 119.070 -0.211 0.000 2.299 436 H HA -0.124 4.426 4.556 -0.009 0.000 0.302 436 H C 2.003 177.202 175.328 -0.215 0.000 1.078 436 H CA 2.331 58.265 56.048 -0.190 0.000 1.323 436 H CB -0.336 29.356 29.762 -0.117 0.000 1.381 436 H HN 0.285 nan 8.280 nan 0.000 0.498 437 T N 0.588 115.007 114.554 -0.224 0.000 2.699 437 T HA -0.207 4.137 4.350 -0.009 0.000 0.268 437 T C 2.200 176.673 174.700 -0.379 0.000 1.036 437 T CA 1.528 63.467 62.100 -0.269 0.000 1.147 437 T CB -0.776 68.014 68.868 -0.129 0.000 0.862 437 T HN 0.551 nan 8.240 nan 0.000 0.446 438 A N 1.265 123.801 122.820 -0.472 0.000 1.858 438 A HA -0.004 4.310 4.320 -0.009 0.000 0.216 438 A C 2.212 179.078 177.584 -1.197 0.000 1.190 438 A CA 1.187 52.740 52.037 -0.807 0.000 0.617 438 A CB -0.852 17.638 19.000 -0.850 0.000 0.827 438 A HN 0.321 nan 8.150 nan 0.000 0.443 439 L N 0.090 120.711 121.223 -1.004 0.000 1.989 439 L HA -0.186 4.149 4.340 -0.009 0.000 0.211 439 L C 3.144 179.811 176.870 -0.338 0.000 1.071 439 L CA 2.859 57.229 54.840 -0.785 0.000 0.749 439 L CB -1.300 40.383 42.059 -0.626 0.000 0.890 439 L HN 0.528 nan 8.230 nan 0.000 0.431 440 K N -0.567 119.618 120.400 -0.359 0.000 2.059 440 K HA -0.225 4.089 4.320 -0.009 0.000 0.212 440 K C 2.127 178.671 176.600 -0.093 0.000 1.050 440 K CA 2.124 58.282 56.287 -0.215 0.000 0.927 440 K CB -1.530 30.758 32.500 -0.354 0.000 0.714 440 K HN 0.308 nan 8.250 nan 0.000 0.447 441 L N -0.708 120.413 121.223 -0.170 0.000 2.046 441 L HA -0.044 4.290 4.340 -0.009 0.000 0.208 441 L C 2.182 179.162 176.870 0.183 0.000 1.077 441 L CA 1.698 56.517 54.840 -0.035 0.000 0.747 441 L CB -0.593 41.404 42.059 -0.103 0.000 0.896 441 L HN 0.635 nan 8.230 nan 0.000 0.432 442 W N -0.982 120.343 121.300 0.043 0.000 2.632 442 W HA -0.102 4.552 4.660 -0.010 0.000 0.248 442 W C 1.859 178.572 176.519 0.322 0.000 1.259 442 W CA 0.395 57.837 57.345 0.161 0.000 1.288 442 W CB -0.810 28.606 29.460 -0.073 0.000 1.136 442 W HN 0.266 nan 8.180 nan 0.000 0.640 443 M N 0.021 119.862 119.600 0.401 0.000 2.514 443 M HA 0.106 4.581 4.480 -0.009 0.000 0.258 443 M C 1.510 177.932 176.300 0.202 0.000 1.159 443 M CA 0.384 55.862 55.300 0.297 0.000 1.116 443 M CB -1.571 31.173 32.600 0.240 0.000 1.333 443 M HN -0.190 nan 8.290 nan 0.000 0.487 444 K N 2.271 122.778 120.400 0.178 0.000 2.548 444 K HA 0.141 4.456 4.320 -0.009 0.000 0.277 444 K C 1.358 178.028 176.600 0.116 0.000 1.001 444 K CA 1.188 57.551 56.287 0.126 0.000 1.102 444 K CB -1.248 31.323 32.500 0.119 0.000 0.848 444 K HN 0.458 nan 8.250 nan 0.000 0.487 445 K N 1.587 122.037 120.400 0.084 0.000 2.031 445 K HA -0.309 4.005 4.320 -0.009 0.000 0.228 445 K C 2.600 179.238 176.600 0.064 0.000 1.050 445 K CA 3.707 60.034 56.287 0.067 0.000 0.980 445 K CB -1.904 30.626 32.500 0.050 0.000 0.738 445 K HN 1.484 nan 8.250 nan 0.000 0.451 446 E N 0.752 120.989 120.200 0.061 0.000 2.160 446 E HA 0.013 4.358 4.350 -0.009 0.000 0.195 446 E C 2.253 178.884 176.600 0.053 0.000 0.991 446 E CA 1.498 57.929 56.400 0.050 0.000 0.810 446 E CB -0.488 29.240 29.700 0.048 0.000 0.742 446 E HN 0.620 nan 8.360 nan 0.000 0.466 447 L N -0.539 120.738 121.223 0.091 0.000 2.084 447 L HA 0.015 4.349 4.340 -0.009 0.000 0.202 447 L C 2.707 179.619 176.870 0.070 0.000 1.074 447 L CA 0.937 55.839 54.840 0.102 0.000 0.757 447 L CB -0.662 41.549 42.059 0.252 0.000 0.918 447 L HN 0.297 nan 8.230 nan 0.000 0.444 448 V N 1.054 121.059 119.914 0.152 0.000 2.352 448 V HA -0.416 3.699 4.120 -0.009 0.000 0.263 448 V C 2.691 178.822 176.094 0.061 0.000 1.103 448 V CA 2.620 65.011 62.300 0.153 0.000 1.099 448 V CB -0.428 31.473 31.823 0.130 0.000 0.685 448 V HN 0.751 nan 8.190 nan 0.000 0.455 449 S N -1.613 114.096 115.700 0.015 0.000 2.500 449 S HA -0.173 4.291 4.470 -0.009 0.000 0.239 449 S C 1.550 176.117 174.600 -0.055 0.000 0.989 449 S CA 1.593 59.787 58.200 -0.010 0.000 0.951 449 S CB -0.308 62.888 63.200 -0.007 0.000 0.759 449 S HN 0.863 nan 8.310 nan 0.000 0.523 450 E N 0.458 120.563 120.200 -0.157 0.000 2.134 450 E HA 0.054 4.398 4.350 -0.009 0.000 0.194 450 E C 0.640 177.113 176.600 -0.213 0.000 0.937 450 E CA 0.329 56.579 56.400 -0.250 0.000 0.874 450 E CB -0.186 29.246 29.700 -0.447 0.000 0.853 450 E HN 0.599 nan 8.360 nan 0.000 0.471 451 H N 0.610 119.695 119.070 0.025 0.000 3.068 451 H HA 0.238 4.789 4.556 -0.009 0.000 0.297 451 H C 0.868 176.249 175.328 0.088 0.000 1.135 451 H CA 0.498 56.553 56.048 0.011 0.000 1.207 451 H CB -0.234 29.514 29.762 -0.022 0.000 1.307 451 H HN 0.183 nan 8.280 nan 0.000 0.624 452 A N 0.599 123.482 122.820 0.105 0.000 1.884 452 A HA 0.086 4.400 4.320 -0.009 0.000 0.212 452 A C 2.428 180.065 177.584 0.088 0.000 1.265 452 A CA 0.741 52.827 52.037 0.082 0.000 0.626 452 A CB -1.238 17.791 19.000 0.049 0.000 0.943 452 A HN 0.371 nan 8.150 nan 0.000 0.466 453 F N 0.317 120.327 119.950 0.099 0.000 2.529 453 F HA 0.245 4.766 4.527 -0.009 0.000 0.297 453 F C 2.372 178.278 175.800 0.177 0.000 1.114 453 F CA 2.320 60.415 58.000 0.158 0.000 1.467 453 F CB -1.625 37.468 39.000 0.153 0.000 1.096 453 F HN 0.595 nan 8.300 nan 0.000 0.586 454 E N 0.226 120.485 120.200 0.098 0.000 2.166 454 E HA 0.218 4.562 4.350 -0.009 0.000 0.192 454 E C 1.026 177.623 176.600 -0.004 0.000 0.967 454 E CA 0.457 56.854 56.400 -0.006 0.000 0.840 454 E CB -0.526 29.223 29.700 0.081 0.000 0.795 454 E HN 0.692 nan 8.360 nan 0.000 0.470 455 I N 3.393 123.968 120.570 0.009 0.000 2.752 455 I HA 0.064 4.228 4.170 -0.009 0.000 0.286 455 I C -1.978 174.066 176.117 -0.121 0.000 1.180 455 I CA -1.536 59.582 61.300 -0.304 0.000 1.404 455 I CB 0.633 38.334 38.000 -0.498 0.000 1.389 455 I HN 0.204 nan 8.210 nan 0.000 0.549 456 P HA -0.015 nan 4.420 nan 0.000 0.265 456 P C 0.303 177.532 177.300 -0.119 0.000 1.187 456 P CA 0.185 63.264 63.100 -0.035 0.000 0.766 456 P CB 0.415 31.841 31.700 -0.457 0.000 0.820 457 D N 1.518 121.846 120.400 -0.120 0.000 2.400 457 D HA -0.125 4.510 4.640 -0.009 0.000 0.242 457 D C 0.969 177.211 176.300 -0.097 0.000 1.077 457 D CA 0.859 54.784 54.000 -0.126 0.000 0.943 457 D CB -1.130 39.572 40.800 -0.163 0.000 0.882 457 D HN 0.737 nan 8.370 nan 0.000 0.529 458 N N -1.841 116.811 118.700 -0.080 0.000 2.232 458 N HA 0.257 4.991 4.740 -0.009 0.000 0.240 458 N C -0.120 175.361 175.510 -0.048 0.000 1.307 458 N CA -0.109 52.912 53.050 -0.047 0.000 0.859 458 N CB 1.238 39.719 38.487 -0.010 0.000 1.260 458 N HN 0.348 nan 8.380 nan 0.000 0.501 459 V N -1.955 117.895 119.914 -0.108 0.000 2.735 459 V HA 0.585 4.699 4.120 -0.009 0.000 0.310 459 V C -0.604 175.402 176.094 -0.146 0.000 1.061 459 V CA -1.068 61.165 62.300 -0.113 0.000 0.913 459 V CB 1.914 33.645 31.823 -0.153 0.000 1.005 459 V HN 0.091 nan 8.190 nan 0.000 0.428 460 R N 4.119 124.580 120.500 -0.064 0.000 2.287 460 R HA 0.336 4.670 4.340 -0.009 0.000 0.327 460 R C -2.004 174.264 176.300 -0.053 0.000 1.109 460 R CA -1.526 54.555 56.100 -0.031 0.000 1.013 460 R CB 1.219 31.584 30.300 0.109 0.000 1.126 460 R HN 0.621 nan 8.270 nan 0.000 0.503 461 P HA -0.272 nan 4.420 nan 0.000 0.207 461 P C 1.399 178.727 177.300 0.046 0.000 1.115 461 P CA 1.723 64.695 63.100 -0.213 0.000 0.956 461 P CB 0.144 31.687 31.700 -0.262 0.000 0.774 462 G N -1.634 107.201 108.800 0.059 0.000 2.476 462 G HA2 -0.352 3.603 3.960 -0.009 0.000 0.218 462 G HA3 -0.352 3.603 3.960 -0.009 0.000 0.218 462 G C 1.596 176.586 174.900 0.151 0.000 1.164 462 G CA 1.372 46.535 45.100 0.105 0.000 0.768 462 G HN 0.415 nan 8.290 nan 0.000 0.560 463 H N -0.330 118.753 119.070 0.022 0.000 2.319 463 H HA -0.102 4.449 4.556 -0.009 0.000 0.299 463 H C 2.562 177.917 175.328 0.044 0.000 1.092 463 H CA 1.309 57.370 56.048 0.022 0.000 1.302 463 H CB 0.008 29.771 29.762 0.001 0.000 1.373 463 H HN 0.272 nan 8.280 nan 0.000 0.497 464 L N 1.299 122.523 121.223 0.001 0.000 1.989 464 L HA -0.185 4.149 4.340 -0.009 0.000 0.211 464 L C 2.429 179.334 176.870 0.058 0.000 1.071 464 L CA 1.579 56.396 54.840 -0.038 0.000 0.749 464 L CB -0.777 41.331 42.059 0.082 0.000 0.890 464 L HN 0.379 nan 8.230 nan 0.000 0.431 465 I N -0.207 120.459 120.570 0.159 0.000 2.248 465 I HA -0.356 3.809 4.170 -0.009 0.000 0.248 465 I C 2.847 179.088 176.117 0.206 0.000 1.107 465 I CA 1.749 63.175 61.300 0.210 0.000 1.373 465 I CB -0.902 37.204 38.000 0.176 0.000 1.055 465 I HN 0.392 nan 8.210 nan 0.000 0.418 466 K N 0.946 121.426 120.400 0.134 0.000 2.001 466 K HA -0.153 4.161 4.320 -0.009 0.000 0.208 466 K C 2.252 178.875 176.600 0.037 0.000 1.048 466 K CA 1.794 58.144 56.287 0.105 0.000 0.932 466 K CB -1.664 30.911 32.500 0.125 0.000 0.715 466 K HN 0.506 nan 8.250 nan 0.000 0.437 467 E N 0.948 121.141 120.200 -0.012 0.000 2.209 467 E HA -0.041 4.303 4.350 -0.009 0.000 0.196 467 E C 2.060 178.612 176.600 -0.079 0.000 0.993 467 E CA 1.305 57.664 56.400 -0.067 0.000 0.819 467 E CB -0.451 29.137 29.700 -0.185 0.000 0.745 467 E HN 0.318 nan 8.360 nan 0.000 0.477 468 L N 0.513 121.691 121.223 -0.075 0.000 2.007 468 L HA -0.055 4.279 4.340 -0.009 0.000 0.205 468 L C 2.770 179.479 176.870 -0.268 0.000 1.073 468 L CA 2.201 56.959 54.840 -0.136 0.000 0.744 468 L CB -1.101 40.919 42.059 -0.065 0.000 0.898 468 L HN 0.469 nan 8.230 nan 0.000 0.435 469 S N -0.442 115.040 115.700 -0.363 0.000 2.374 469 S HA -0.246 4.219 4.470 -0.009 0.000 0.227 469 S C 1.968 176.454 174.600 -0.190 0.000 1.037 469 S CA 1.562 59.512 58.200 -0.415 0.000 1.024 469 S CB 0.018 63.119 63.200 -0.164 0.000 0.861 469 S HN 0.364 nan 8.310 nan 0.000 0.456 470 K N 0.221 120.557 120.400 -0.108 0.000 1.991 470 K HA -0.081 4.234 4.320 -0.009 0.000 0.212 470 K C 2.081 178.636 176.600 -0.075 0.000 1.049 470 K CA 1.772 58.020 56.287 -0.066 0.000 0.932 470 K CB -0.646 31.833 32.500 -0.035 0.000 0.717 470 K HN 0.279 nan 8.250 nan 0.000 0.441 471 V N 1.695 121.557 119.914 -0.086 0.000 2.392 471 V HA -0.285 3.830 4.120 -0.009 0.000 0.249 471 V C 2.801 178.842 176.094 -0.088 0.000 1.059 471 V CA 2.139 64.392 62.300 -0.077 0.000 1.051 471 V CB -1.039 30.737 31.823 -0.079 0.000 0.658 471 V HN 0.419 nan 8.190 nan 0.000 0.455 472 I N 0.603 121.097 120.570 -0.128 0.000 2.226 472 I HA -0.187 3.977 4.170 -0.009 0.000 0.245 472 I C 2.885 178.948 176.117 -0.090 0.000 1.100 472 I CA 2.932 64.157 61.300 -0.126 0.000 1.374 472 I CB -1.730 36.153 38.000 -0.195 0.000 1.057 472 I HN 0.445 nan 8.210 nan 0.000 0.413 473 R N 0.531 120.978 120.500 -0.088 0.000 2.096 473 R HA 0.156 4.490 4.340 -0.009 0.000 0.235 473 R C 2.642 178.917 176.300 -0.042 0.000 1.127 473 R CA 2.307 58.372 56.100 -0.057 0.000 0.968 473 R CB -1.687 28.583 30.300 -0.049 0.000 0.861 473 R HN 1.259 nan 8.270 nan 0.000 0.440 474 A N 0.953 123.747 122.820 -0.043 0.000 1.845 474 A HA 0.036 4.350 4.320 -0.009 0.000 0.215 474 A C 2.341 179.907 177.584 -0.030 0.000 1.195 474 A CA 1.600 53.617 52.037 -0.033 0.000 0.616 474 A CB -0.356 18.625 19.000 -0.032 0.000 0.832 474 A HN 0.407 nan 8.150 nan 0.000 0.443 475 I N 0.643 121.192 120.570 -0.035 0.000 2.264 475 I HA -0.177 3.987 4.170 -0.009 0.000 0.248 475 I C 2.839 178.939 176.117 -0.027 0.000 1.111 475 I CA 1.910 63.192 61.300 -0.030 0.000 1.382 475 I CB -0.803 37.174 38.000 -0.037 0.000 1.060 475 I HN 0.516 nan 8.210 nan 0.000 0.418 476 E N 0.366 120.547 120.200 -0.032 0.000 2.478 476 E HA 0.022 4.366 4.350 -0.009 0.000 0.198 476 E C 1.864 178.452 176.600 -0.019 0.000 1.046 476 E CA 1.260 57.645 56.400 -0.025 0.000 0.870 476 E CB -1.028 28.655 29.700 -0.030 0.000 0.818 476 E HN 0.696 nan 8.360 nan 0.000 0.527 477 E N -0.626 119.562 120.200 -0.019 0.000 2.290 477 E HA 0.348 4.692 4.350 -0.009 0.000 0.195 477 E C 1.871 178.463 176.600 -0.013 0.000 0.938 477 E CA 0.667 57.058 56.400 -0.015 0.000 1.018 477 E CB -0.581 29.110 29.700 -0.016 0.000 1.042 477 E HN 0.735 nan 8.360 nan 0.000 0.483 478 E N 0.585 120.776 120.200 -0.015 0.000 2.379 478 E HA 0.450 4.794 4.350 -0.009 0.000 0.209 478 E C 0.259 176.852 176.600 -0.012 0.000 1.284 478 E CA 0.802 57.194 56.400 -0.014 0.000 1.333 478 E CB -1.783 27.907 29.700 -0.016 0.000 1.307 478 E HN 0.916 nan 8.360 nan 0.000 0.441 479 N N 0.000 118.694 118.700 -0.010 0.000 1.763 479 N HA 0.000 4.734 4.740 -0.009 0.000 0.220 479 N CA 0.000 53.046 53.050 -0.007 0.000 0.885 479 N CB 0.000 38.483 38.487 -0.007 0.000 1.341 479 N HN 0.000 nan 8.380 nan 0.000 0.667