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 1vyt_1_B DATA FIRST_RESID 38 DATA SEQUENCE ESARREVESQ AQQQLERAKH KPVAFAVRTN VSYCGVLDEE CPVQGSGVNF DATA SEQUENCE EAKDFLHIKE KYSNDWWIGR LVKEGGDIAF IPSPQRLESI RLKQEQKAXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXH VPPYDVVPSM RPVVLVGPSL DATA SEQUENCE KGYEVTDMMQ KALFDFLKHR FDGRISITRV TADLSLAKRS VLNNPGKRTI DATA SEQUENCE IERSSARSSI AEVQSEIERI FELAKSLQLV VLDADTINHP AQLAKTSLAP DATA SEQUENCE IIVFVKVSSP KVLQRLIRSR GKSQMKHLTV QMMAYDKLVQ CPPESFDVIL DATA SEQUENCE DENQLDDACE HLAEYLEVYW RATHHP 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 38 E HA 0.000 nan 4.350 nan 0.000 0.291 38 E C 0.000 176.599 176.600 -0.002 0.000 1.382 38 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 38 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 39 S N 0.072 115.772 115.700 -0.000 0.000 2.362 39 S HA 0.172 4.642 4.470 -0.000 0.000 0.221 39 S C 1.976 176.577 174.600 0.002 0.000 1.032 39 S CA 0.761 58.961 58.200 0.001 0.000 0.973 39 S CB -0.023 63.178 63.200 0.002 0.000 0.849 39 S HN 0.403 nan 8.310 nan 0.000 0.465 40 A N 1.133 123.955 122.820 0.003 0.000 2.197 40 A HA 0.377 4.697 4.320 -0.000 0.000 0.210 40 A C 2.075 179.662 177.584 0.005 0.000 1.180 40 A CA 0.257 52.298 52.037 0.006 0.000 0.846 40 A CB -0.398 18.607 19.000 0.008 0.000 0.884 40 A HN 0.437 nan 8.150 nan 0.000 0.487 41 R N 0.294 120.794 120.500 0.000 0.000 2.080 41 R HA -0.127 4.213 4.340 -0.000 0.000 0.236 41 R C 2.088 178.382 176.300 -0.009 0.000 1.137 41 R CA 1.924 58.021 56.100 -0.005 0.000 0.943 41 R CB -0.232 30.063 30.300 -0.009 0.000 0.846 41 R HN 0.410 nan 8.270 nan 0.000 0.431 42 R N -0.167 120.329 120.500 -0.008 0.000 2.328 42 R HA -0.083 4.257 4.340 -0.000 0.000 0.200 42 R C 1.221 177.521 176.300 -0.001 0.000 0.983 42 R CA 0.891 56.985 56.100 -0.009 0.000 1.062 42 R CB 0.195 30.490 30.300 -0.008 0.000 0.956 42 R HN 0.197 nan 8.270 nan 0.000 0.479 43 E N -1.092 119.111 120.200 0.005 0.000 2.244 43 E HA -0.007 4.343 4.350 -0.000 0.000 0.196 43 E C 1.404 178.019 176.600 0.024 0.000 0.939 43 E CA 0.609 57.017 56.400 0.013 0.000 0.884 43 E CB 0.189 29.897 29.700 0.014 0.000 0.850 43 E HN 0.088 nan 8.360 nan 0.000 0.481 44 V N 1.218 121.146 119.914 0.023 0.000 2.548 44 V HA -0.116 4.004 4.120 -0.000 0.000 0.249 44 V C 2.308 178.425 176.094 0.038 0.000 1.055 44 V CA 1.992 64.318 62.300 0.044 0.000 1.065 44 V CB -0.358 31.488 31.823 0.038 0.000 0.681 44 V HN 0.337 nan 8.190 nan 0.000 0.462 45 E N -0.039 120.160 120.200 -0.002 0.000 2.112 45 E HA -0.177 4.173 4.350 -0.000 0.000 0.190 45 E C 2.418 179.018 176.600 -0.001 0.000 0.979 45 E CA 1.121 57.501 56.400 -0.033 0.000 0.814 45 E CB -0.079 29.589 29.700 -0.053 0.000 0.762 45 E HN 0.514 nan 8.360 nan 0.000 0.460 46 S N -0.104 115.603 115.700 0.012 0.000 2.368 46 S HA -0.167 4.303 4.470 -0.000 0.000 0.225 46 S C 1.975 176.600 174.600 0.042 0.000 1.030 46 S CA 1.088 59.300 58.200 0.020 0.000 0.999 46 S CB -0.097 63.113 63.200 0.017 0.000 0.844 46 S HN 0.246 nan 8.310 nan 0.000 0.459 47 Q N 0.656 120.491 119.800 0.059 0.000 2.119 47 Q HA 0.137 4.477 4.340 -0.000 0.000 0.201 47 Q C 2.455 178.539 176.000 0.141 0.000 0.972 47 Q CA 1.353 57.210 55.803 0.090 0.000 0.847 47 Q CB -0.874 27.921 28.738 0.096 0.000 0.903 47 Q HN 0.673 nan 8.270 nan 0.000 0.433 48 A N 0.459 123.367 122.820 0.146 0.000 2.015 48 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 48 A C 2.075 179.756 177.584 0.162 0.000 1.163 48 A CA 1.590 53.733 52.037 0.177 0.000 0.646 48 A CB -0.253 18.737 19.000 -0.015 0.000 0.806 48 A HN 0.250 nan 8.150 nan 0.000 0.448 49 Q N -0.500 119.356 119.800 0.093 0.000 2.137 49 Q HA -0.135 4.205 4.340 -0.000 0.000 0.198 49 Q C 2.085 178.110 176.000 0.042 0.000 0.960 49 Q CA 1.871 57.713 55.803 0.064 0.000 0.847 49 Q CB -0.344 28.415 28.738 0.035 0.000 0.915 49 Q HN 0.635 nan 8.270 nan 0.000 0.448 50 Q N -0.473 119.359 119.800 0.054 0.000 2.181 50 Q HA -0.185 4.155 4.340 -0.000 0.000 0.205 50 Q C 1.817 177.844 176.000 0.045 0.000 0.980 50 Q CA 1.762 57.592 55.803 0.045 0.000 0.862 50 Q CB 0.026 28.797 28.738 0.055 0.000 0.905 50 Q HN 0.413 nan 8.270 nan 0.000 0.429 51 Q N -0.867 118.975 119.800 0.070 0.000 2.096 51 Q HA -0.070 4.270 4.340 -0.000 0.000 0.197 51 Q C 1.978 177.956 176.000 -0.037 0.000 0.964 51 Q CA 0.689 56.527 55.803 0.059 0.000 0.838 51 Q CB -0.143 28.694 28.738 0.166 0.000 0.906 51 Q HN 0.335 nan 8.270 nan 0.000 0.444 52 L N 1.805 122.970 121.223 -0.097 0.000 2.042 52 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 52 L C 2.250 179.061 176.870 -0.099 0.000 1.076 52 L CA 1.747 56.473 54.840 -0.189 0.000 0.749 52 L CB -0.724 41.228 42.059 -0.179 0.000 0.893 52 L HN 0.163 nan 8.230 nan 0.000 0.432 53 E N -0.361 119.810 120.200 -0.049 0.000 2.077 53 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 53 E C 2.219 178.808 176.600 -0.017 0.000 0.989 53 E CA 1.138 57.519 56.400 -0.032 0.000 0.800 53 E CB -0.241 29.451 29.700 -0.013 0.000 0.746 53 E HN 0.534 nan 8.360 nan 0.000 0.452 54 R N 0.233 120.730 120.500 -0.005 0.000 2.275 54 R HA 0.160 4.500 4.340 -0.000 0.000 0.199 54 R C 1.946 178.250 176.300 0.006 0.000 0.989 54 R CA 0.621 56.729 56.100 0.014 0.000 1.016 54 R CB 0.064 30.375 30.300 0.019 0.000 0.918 54 R HN 0.038 nan 8.270 nan 0.000 0.473 55 A N 1.159 123.964 122.820 -0.025 0.000 2.132 55 A HA -0.019 4.301 4.320 -0.000 0.000 0.213 55 A C 1.635 179.201 177.584 -0.030 0.000 1.154 55 A CA 0.532 52.544 52.037 -0.041 0.000 0.753 55 A CB 0.041 18.989 19.000 -0.086 0.000 0.826 55 A HN 0.095 nan 8.150 nan 0.000 0.469 56 K N -1.093 119.294 120.400 -0.023 0.000 2.442 56 K HA -0.132 4.188 4.320 -0.000 0.000 0.198 56 K C 1.160 177.784 176.600 0.040 0.000 1.044 56 K CA 1.258 57.531 56.287 -0.023 0.000 0.948 56 K CB -0.219 32.249 32.500 -0.053 0.000 0.762 56 K HN 0.787 nan 8.250 nan 0.000 0.472 57 H N -0.525 118.512 119.070 -0.055 0.000 2.785 57 H HA 0.196 4.752 4.556 -0.000 0.000 0.268 57 H C -0.627 174.674 175.328 -0.045 0.000 1.153 57 H CA -0.360 55.662 56.048 -0.044 0.000 1.111 57 H CB 0.549 30.291 29.762 -0.033 0.000 1.633 57 H HN -0.098 nan 8.280 nan 0.000 0.576 58 K N 1.473 121.888 120.400 0.025 0.000 2.123 58 K HA 0.329 4.649 4.320 -0.000 0.000 0.248 58 K C -2.641 173.922 176.600 -0.061 0.000 0.969 58 K CA -1.905 54.349 56.287 -0.054 0.000 0.882 58 K CB 1.200 33.663 32.500 -0.062 0.000 1.080 58 K HN 0.086 nan 8.250 nan 0.000 0.441 59 P HA -0.004 nan 4.420 nan 0.000 0.270 59 P C -0.774 176.446 177.300 -0.132 0.000 1.223 59 P CA -0.385 62.657 63.100 -0.097 0.000 0.785 59 P CB 0.460 32.109 31.700 -0.085 0.000 0.923 60 V N 2.720 122.527 119.914 -0.178 0.000 2.370 60 V HA 0.118 4.238 4.120 -0.000 0.000 0.257 60 V C 1.504 177.470 176.094 -0.214 0.000 1.064 60 V CA 0.571 62.721 62.300 -0.250 0.000 0.975 60 V CB -0.204 31.369 31.823 -0.417 0.000 1.067 60 V HN 0.721 nan 8.190 nan 0.000 0.485 61 A N 6.240 128.929 122.820 -0.218 0.000 1.873 61 A HA -0.003 4.317 4.320 -0.000 0.000 0.218 61 A C 0.702 178.301 177.584 0.026 0.000 1.193 61 A CA 2.144 54.110 52.037 -0.119 0.000 0.629 61 A CB -0.196 18.701 19.000 -0.171 0.000 0.826 61 A HN 1.139 nan 8.150 nan 0.000 0.447 62 F N -5.635 114.227 119.950 -0.148 0.000 2.770 62 F HA 0.695 5.222 4.527 -0.000 0.000 0.313 62 F C -0.710 175.047 175.800 -0.072 0.000 1.154 62 F CA -1.248 56.695 58.000 -0.095 0.000 0.923 62 F CB 0.606 39.564 39.000 -0.071 0.000 1.301 62 F HN 0.256 nan 8.300 nan 0.000 0.449 63 A N 1.226 124.207 122.820 0.269 0.000 2.356 63 A HA 0.947 5.267 4.320 -0.000 0.000 0.323 63 A C -0.902 176.890 177.584 0.346 0.000 1.119 63 A CA -0.325 51.858 52.037 0.242 0.000 0.790 63 A CB 1.563 20.727 19.000 0.274 0.000 1.273 63 A HN 2.044 nan 8.150 nan 0.000 0.452 64 V N -0.853 119.197 119.914 0.226 0.000 3.078 64 V HA 0.848 4.968 4.120 -0.000 0.000 0.311 64 V C -0.519 175.605 176.094 0.049 0.000 1.138 64 V CA -1.022 61.385 62.300 0.179 0.000 1.007 64 V CB 1.741 33.635 31.823 0.117 0.000 1.045 64 V HN 1.075 nan 8.190 nan 0.000 0.432 65 R N 1.620 122.112 120.500 -0.012 0.000 2.445 65 R HA 0.673 5.013 4.340 -0.000 0.000 0.308 65 R C 0.057 176.283 176.300 -0.124 0.000 0.961 65 R CA 0.115 56.032 56.100 -0.305 0.000 0.862 65 R CB 1.798 31.855 30.300 -0.405 0.000 1.144 65 R HN 1.128 nan 8.270 nan 0.000 0.447 66 T N 0.837 115.275 114.554 -0.193 0.000 2.899 66 T HA 0.210 4.560 4.350 -0.000 0.000 0.295 66 T C 0.428 175.086 174.700 -0.070 0.000 1.033 66 T CA -0.696 61.352 62.100 -0.086 0.000 1.084 66 T CB 0.947 69.680 68.868 -0.225 0.000 0.979 66 T HN 0.567 nan 8.240 nan 0.000 0.532 67 N N 0.257 118.927 118.700 -0.050 0.000 2.171 67 N HA 0.255 4.995 4.740 -0.000 0.000 0.212 67 N C 0.040 175.547 175.510 -0.004 0.000 1.184 67 N CA 0.052 53.083 53.050 -0.031 0.000 0.888 67 N CB 0.810 39.274 38.487 -0.038 0.000 1.038 67 N HN 0.743 nan 8.380 nan 0.000 0.517 68 V N -2.793 117.144 119.914 0.038 0.000 3.181 68 V HA 0.770 4.890 4.120 -0.000 0.000 0.307 68 V C -0.376 175.873 176.094 0.257 0.000 1.310 68 V CA -1.021 61.338 62.300 0.098 0.000 1.067 68 V CB 1.528 33.382 31.823 0.052 0.000 1.081 68 V HN 0.034 nan 8.190 nan 0.000 0.453 69 S N 0.051 115.879 115.700 0.214 0.000 2.621 69 S HA 0.879 5.349 4.470 -0.000 0.000 0.302 69 S C -1.174 173.476 174.600 0.083 0.000 1.093 69 S CA -0.549 57.781 58.200 0.216 0.000 1.017 69 S CB 1.784 65.044 63.200 0.099 0.000 1.077 69 S HN 1.924 nan 8.310 nan 0.000 0.517 70 Y N 0.061 120.090 120.300 -0.451 0.000 2.482 70 Y HA 0.537 5.087 4.550 -0.000 0.000 0.334 70 Y C -1.386 174.218 175.900 -0.493 0.000 1.091 70 Y CA -1.138 56.634 58.100 -0.547 0.000 1.027 70 Y CB 1.529 39.471 38.460 -0.863 0.000 1.306 70 Y HN 1.044 nan 8.280 nan 0.000 0.446 71 C N 6.383 125.153 119.300 -0.883 0.000 2.248 71 C HA 0.495 4.955 4.460 -0.000 0.000 0.320 71 C C 1.526 176.024 174.990 -0.819 0.000 1.065 71 C CA 0.401 59.034 59.018 -0.643 0.000 1.558 71 C CB -1.158 26.374 27.740 -0.347 0.000 1.787 71 C HN 1.162 nan 8.230 nan 0.000 0.426 72 G N 2.862 111.223 108.800 -0.732 0.000 2.440 72 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.218 72 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.218 72 G C 1.515 176.325 174.900 -0.149 0.000 1.154 72 G CA 1.525 46.436 45.100 -0.314 0.000 0.767 72 G HN 0.619 nan 8.290 nan 0.000 0.552 73 V N 0.794 120.630 119.914 -0.130 0.000 2.546 73 V HA -0.135 3.985 4.120 -0.000 0.000 0.254 73 V C 2.568 178.608 176.094 -0.089 0.000 1.076 73 V CA 1.393 63.644 62.300 -0.081 0.000 1.087 73 V CB -0.305 31.477 31.823 -0.069 0.000 0.674 73 V HN 0.377 nan 8.190 nan 0.000 0.470 74 L N -0.764 120.377 121.223 -0.135 0.000 2.607 74 L HA 0.217 4.557 4.340 -0.000 0.000 0.228 74 L C 0.728 177.550 176.870 -0.080 0.000 1.123 74 L CA 0.030 54.807 54.840 -0.105 0.000 0.890 74 L CB 0.019 42.007 42.059 -0.119 0.000 1.103 74 L HN 0.226 nan 8.230 nan 0.000 0.468 75 D N 1.158 121.516 120.400 -0.071 0.000 2.352 75 D HA -0.011 4.629 4.640 -0.000 0.000 0.245 75 D C 0.993 177.320 176.300 0.045 0.000 1.224 75 D CA 0.145 54.170 54.000 0.042 0.000 0.879 75 D CB 1.092 42.026 40.800 0.223 0.000 1.057 75 D HN 0.047 nan 8.370 nan 0.000 0.491 76 E N 2.464 122.682 120.200 0.031 0.000 2.274 76 E HA -0.122 4.228 4.350 -0.000 0.000 0.194 76 E C 0.720 177.324 176.600 0.007 0.000 0.996 76 E CA 0.651 57.053 56.400 0.005 0.000 0.840 76 E CB 0.323 30.025 29.700 0.003 0.000 0.772 76 E HN 0.654 nan 8.360 nan 0.000 0.491 77 E N 0.054 120.303 120.200 0.081 0.000 2.476 77 E HA -0.000 4.350 4.350 -0.000 0.000 0.191 77 E C 0.431 177.035 176.600 0.005 0.000 1.064 77 E CA -0.343 56.122 56.400 0.108 0.000 0.866 77 E CB 0.092 29.926 29.700 0.224 0.000 0.952 77 E HN 0.025 nan 8.360 nan 0.000 0.492 78 C N 1.405 120.592 119.300 -0.189 0.000 2.657 78 C HA 0.049 4.509 4.460 -0.000 0.000 0.420 78 C C -0.882 173.589 174.990 -0.866 0.000 1.323 78 C CA -1.549 56.983 59.018 -0.811 0.000 1.894 78 C CB 0.599 28.038 27.740 -0.502 0.000 2.681 78 C HN 0.237 nan 8.230 nan 0.000 0.613 79 P HA -0.085 nan 4.420 nan 0.000 0.216 79 P C -0.240 176.610 177.300 -0.749 0.000 1.157 79 P CA 1.339 63.765 63.100 -1.123 0.000 0.880 79 P CB 0.040 30.553 31.700 -1.977 0.000 0.791 80 V N 0.437 119.885 119.914 -0.777 0.000 2.380 80 V HA 0.126 4.246 4.120 -0.000 0.000 0.286 80 V C 0.055 176.012 176.094 -0.230 0.000 1.015 80 V CA -0.996 61.102 62.300 -0.337 0.000 0.834 80 V CB 0.829 32.577 31.823 -0.125 0.000 1.009 80 V HN 0.099 nan 8.190 nan 0.000 0.428 81 Q N 3.679 123.377 119.800 -0.171 0.000 2.304 81 Q HA 0.313 4.653 4.340 -0.000 0.000 0.315 81 Q C 0.991 176.951 176.000 -0.066 0.000 1.075 81 Q CA 0.903 56.638 55.803 -0.114 0.000 0.988 81 Q CB 0.363 29.051 28.738 -0.083 0.000 1.146 81 Q HN 1.274 nan 8.270 nan 0.000 0.383 82 G N 2.244 111.015 108.800 -0.048 0.000 2.159 82 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.256 82 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.256 82 G C 0.444 175.350 174.900 0.010 0.000 0.977 82 G CA 0.249 45.338 45.100 -0.019 0.000 0.652 82 G HN 0.612 nan 8.290 nan 0.000 0.531 83 S N -0.071 115.644 115.700 0.027 0.000 2.650 83 S HA 0.484 4.954 4.470 -0.000 0.000 0.240 83 S C 1.154 175.859 174.600 0.175 0.000 1.007 83 S CA 0.328 58.590 58.200 0.102 0.000 0.984 83 S CB 0.722 64.022 63.200 0.168 0.000 0.910 83 S HN 1.174 nan 8.310 nan 0.000 0.509 84 G N 1.229 110.107 108.800 0.130 0.000 2.403 84 G HA2 0.446 4.406 3.960 -0.000 0.000 0.259 84 G HA3 0.446 4.406 3.960 -0.000 0.000 0.259 84 G C -0.111 174.943 174.900 0.257 0.000 1.244 84 G CA -0.196 45.051 45.100 0.245 0.000 0.849 84 G HN 0.242 nan 8.290 nan 0.000 0.532 85 V N 2.629 122.772 119.914 0.382 0.000 2.924 85 V HA 0.249 4.369 4.120 -0.000 0.000 0.305 85 V C -0.334 175.911 176.094 0.252 0.000 1.073 85 V CA -0.616 61.885 62.300 0.334 0.000 1.098 85 V CB 1.049 33.135 31.823 0.439 0.000 1.000 85 V HN 0.737 nan 8.190 nan 0.000 0.484 86 N N 5.781 124.573 118.700 0.154 0.000 2.346 86 N HA 0.626 5.366 4.740 -0.000 0.000 0.289 86 N C -1.249 174.329 175.510 0.114 0.000 1.027 86 N CA -0.099 52.941 53.050 -0.017 0.000 0.864 86 N CB 1.864 40.341 38.487 -0.018 0.000 1.370 86 N HN 0.640 nan 8.380 nan 0.000 0.481 87 F N -1.125 118.922 119.950 0.162 0.000 2.678 87 F HA 0.535 5.062 4.527 -0.000 0.000 0.308 87 F C -0.455 175.413 175.800 0.112 0.000 1.118 87 F CA -1.070 57.011 58.000 0.136 0.000 0.959 87 F CB 1.020 40.114 39.000 0.158 0.000 1.305 87 F HN 0.045 nan 8.300 nan 0.000 0.443 88 E N 1.219 121.642 120.200 0.372 0.000 2.267 88 E HA 0.635 4.985 4.350 -0.000 0.000 0.258 88 E C -0.407 176.362 176.600 0.282 0.000 1.074 88 E CA -1.004 55.546 56.400 0.249 0.000 0.915 88 E CB 1.664 31.455 29.700 0.153 0.000 1.186 88 E HN 0.916 nan 8.360 nan 0.000 0.439 89 A N 1.249 124.175 122.820 0.177 0.000 2.477 89 A HA 0.128 4.448 4.320 -0.000 0.000 0.246 89 A C 0.240 177.845 177.584 0.036 0.000 1.078 89 A CA -0.062 52.039 52.037 0.107 0.000 0.770 89 A CB -0.009 19.034 19.000 0.072 0.000 1.011 89 A HN 0.613 nan 8.150 nan 0.000 0.494 90 K N 0.749 121.119 120.400 -0.050 0.000 3.218 90 K HA -0.117 4.203 4.320 -0.000 0.000 0.276 90 K C -0.833 175.630 176.600 -0.230 0.000 1.173 90 K CA 0.914 57.109 56.287 -0.154 0.000 0.812 90 K CB -1.550 30.914 32.500 -0.060 0.000 1.275 90 K HN 0.856 nan 8.250 nan 0.000 0.504 91 D N -0.352 119.916 120.400 -0.220 0.000 2.268 91 D HA 0.528 5.168 4.640 -0.000 0.000 0.249 91 D C -0.094 176.000 176.300 -0.344 0.000 1.008 91 D CA -0.302 53.630 54.000 -0.114 0.000 0.939 91 D CB 0.636 41.473 40.800 0.061 0.000 1.170 91 D HN -0.128 nan 8.370 nan 0.000 0.468 92 F N 0.697 120.637 119.950 -0.017 0.000 2.443 92 F HA 0.462 4.989 4.527 -0.000 0.000 0.335 92 F C 0.192 175.916 175.800 -0.127 0.000 1.104 92 F CA -0.696 57.271 58.000 -0.054 0.000 1.013 92 F CB 0.997 39.981 39.000 -0.027 0.000 1.136 92 F HN -0.076 nan 8.300 nan 0.000 0.470 93 L N 2.924 124.151 121.223 0.008 0.000 2.354 93 L HA 0.519 4.859 4.340 -0.000 0.000 0.269 93 L C -0.840 176.044 176.870 0.024 0.000 1.005 93 L CA -0.784 54.020 54.840 -0.060 0.000 0.819 93 L CB 2.242 44.209 42.059 -0.154 0.000 1.311 93 L HN 0.622 nan 8.230 nan 0.000 0.423 94 H N 3.182 122.188 119.070 -0.106 0.000 2.551 94 H HA 0.430 4.986 4.556 -0.000 0.000 0.321 94 H C -0.699 174.476 175.328 -0.255 0.000 1.028 94 H CA -0.997 54.946 56.048 -0.175 0.000 1.215 94 H CB 1.850 31.518 29.762 -0.157 0.000 1.414 94 H HN 0.240 nan 8.280 nan 0.000 0.480 95 I N 3.790 124.148 120.570 -0.353 0.000 2.342 95 I HA 0.047 4.217 4.170 -0.000 0.000 0.291 95 I C 0.964 176.810 176.117 -0.451 0.000 1.010 95 I CA -0.382 60.607 61.300 -0.519 0.000 1.308 95 I CB 1.442 38.750 38.000 -1.155 0.000 1.400 95 I HN 0.647 nan 8.210 nan 0.000 0.488 96 K N 4.673 124.905 120.400 -0.279 0.000 2.214 96 K HA 0.135 4.455 4.320 -0.000 0.000 0.201 96 K C 0.457 176.943 176.600 -0.190 0.000 1.049 96 K CA 0.616 56.780 56.287 -0.205 0.000 0.978 96 K CB 0.863 33.285 32.500 -0.130 0.000 0.842 96 K HN 0.832 nan 8.250 nan 0.000 0.474 97 E N -0.032 120.066 120.200 -0.170 0.000 2.435 97 E HA 0.235 4.585 4.350 -0.000 0.000 0.277 97 E C -1.550 175.021 176.600 -0.047 0.000 1.106 97 E CA -0.923 55.408 56.400 -0.115 0.000 0.868 97 E CB 1.344 31.019 29.700 -0.043 0.000 1.454 97 E HN -0.149 nan 8.360 nan 0.000 0.452 98 K N 1.017 121.427 120.400 0.017 0.000 2.240 98 K HA 0.188 4.508 4.320 -0.000 0.000 0.271 98 K C -0.606 176.169 176.600 0.290 0.000 1.018 98 K CA -0.468 55.923 56.287 0.173 0.000 0.874 98 K CB 0.679 33.248 32.500 0.114 0.000 1.098 98 K HN 0.606 nan 8.250 nan 0.000 0.458 99 Y N 3.356 123.844 120.300 0.312 0.000 2.269 99 Y HA 0.031 4.581 4.550 -0.000 0.000 0.294 99 Y C 0.423 176.500 175.900 0.294 0.000 1.120 99 Y CA 1.324 59.613 58.100 0.316 0.000 1.159 99 Y CB 0.521 39.273 38.460 0.486 0.000 1.024 99 Y HN 0.676 nan 8.280 nan 0.000 0.532 100 S N -1.912 114.010 115.700 0.369 0.000 2.655 100 S HA 0.205 4.675 4.470 -0.000 0.000 0.266 100 S C -0.148 174.619 174.600 0.279 0.000 1.149 100 S CA -0.535 57.793 58.200 0.214 0.000 0.818 100 S CB 0.277 63.586 63.200 0.180 0.000 1.130 100 S HN 0.141 nan 8.310 nan 0.000 0.476 101 N N 0.861 119.665 118.700 0.173 0.000 2.443 101 N HA -0.004 4.736 4.740 -0.000 0.000 0.184 101 N C 0.388 175.911 175.510 0.022 0.000 1.037 101 N CA 1.306 54.431 53.050 0.125 0.000 0.896 101 N CB -0.414 38.118 38.487 0.074 0.000 0.959 101 N HN 0.562 nan 8.380 nan 0.000 0.442 102 D N -1.663 118.736 120.400 -0.001 0.000 2.392 102 D HA 0.082 4.722 4.640 -0.000 0.000 0.206 102 D C -0.390 175.441 176.300 -0.782 0.000 1.046 102 D CA 0.253 54.031 54.000 -0.370 0.000 0.865 102 D CB 0.417 41.040 40.800 -0.296 0.000 0.969 102 D HN 0.144 nan 8.370 nan 0.000 0.509 103 W N -0.239 121.176 121.300 0.192 0.000 3.022 103 W HA 0.416 5.076 4.660 0.000 0.000 0.335 103 W C -0.661 176.174 176.519 0.527 0.000 1.133 103 W CA -1.031 56.492 57.345 0.297 0.000 1.219 103 W CB 0.951 30.672 29.460 0.434 0.000 1.409 103 W HN -0.294 nan 8.180 nan 0.000 0.507 104 W N 2.445 124.010 121.300 0.442 0.000 2.762 104 W HA 0.772 5.432 4.660 -0.000 0.000 0.355 104 W C -0.685 175.945 176.519 0.185 0.000 1.124 104 W CA -2.132 55.360 57.345 0.244 0.000 1.141 104 W CB 0.796 30.312 29.460 0.094 0.000 1.432 104 W HN -0.009 nan 8.180 nan 0.000 0.586 105 I N 1.433 122.144 120.570 0.235 0.000 2.466 105 I HA 0.700 4.870 4.170 -0.000 0.000 0.289 105 I C 0.457 176.543 176.117 -0.052 0.000 1.026 105 I CA -0.228 61.052 61.300 -0.034 0.000 1.078 105 I CB 1.645 39.540 38.000 -0.174 0.000 1.249 105 I HN 0.518 nan 8.210 nan 0.000 0.429 106 G N 5.649 114.418 108.800 -0.052 0.000 2.619 106 G HA2 0.614 4.574 3.960 -0.000 0.000 0.146 106 G HA3 0.614 4.574 3.960 -0.000 0.000 0.146 106 G C -1.577 173.310 174.900 -0.021 0.000 1.192 106 G CA -0.626 44.443 45.100 -0.052 0.000 1.063 106 G HN 0.686 nan 8.290 nan 0.000 0.538 107 R N -1.077 119.424 120.500 0.001 0.000 2.709 107 R HA 0.535 4.875 4.340 -0.000 0.000 0.270 107 R C -1.584 174.714 176.300 -0.003 0.000 1.038 107 R CA -0.941 55.166 56.100 0.011 0.000 0.872 107 R CB 0.851 31.142 30.300 -0.015 0.000 1.259 107 R HN 0.597 nan 8.270 nan 0.000 0.473 108 L N 2.234 123.480 121.223 0.038 0.000 2.410 108 L HA 0.186 4.526 4.340 -0.000 0.000 0.273 108 L C -0.080 176.756 176.870 -0.057 0.000 1.152 108 L CA -0.574 54.290 54.840 0.041 0.000 0.855 108 L CB 1.357 43.488 42.059 0.119 0.000 1.129 108 L HN 0.472 nan 8.230 nan 0.000 0.463 109 V N 5.782 125.623 119.914 -0.120 0.000 2.149 109 V HA 0.186 4.306 4.120 -0.000 0.000 0.245 109 V C 0.171 176.186 176.094 -0.132 0.000 1.349 109 V CA 0.047 62.193 62.300 -0.257 0.000 1.289 109 V CB -0.892 30.669 31.823 -0.437 0.000 1.401 109 V HN 0.684 nan 8.190 nan 0.000 0.501 110 K N 2.298 122.642 120.400 -0.094 0.000 2.536 110 K HA 0.389 4.709 4.320 -0.000 0.000 0.269 110 K C -0.344 176.227 176.600 -0.049 0.000 0.965 110 K CA -0.960 55.300 56.287 -0.045 0.000 0.860 110 K CB 2.737 35.250 32.500 0.022 0.000 1.423 110 K HN 0.662 nan 8.250 nan 0.000 0.438 111 E N 0.129 120.306 120.200 -0.037 0.000 2.529 111 E HA 0.065 4.415 4.350 -0.000 0.000 0.259 111 E C 0.503 177.109 176.600 0.010 0.000 0.966 111 E CA 0.577 56.964 56.400 -0.022 0.000 0.937 111 E CB -0.104 29.590 29.700 -0.009 0.000 0.923 111 E HN 0.756 nan 8.360 nan 0.000 0.468 112 G N 2.671 111.491 108.800 0.034 0.000 2.198 112 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.260 112 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.260 112 G C 0.390 175.315 174.900 0.041 0.000 1.025 112 G CA -0.071 45.064 45.100 0.059 0.000 0.769 112 G HN 0.970 nan 8.290 nan 0.000 0.507 113 G N 0.271 109.087 108.800 0.026 0.000 2.457 113 G HA2 0.510 4.470 3.960 -0.000 0.000 0.316 113 G HA3 0.510 4.470 3.960 -0.000 0.000 0.316 113 G C -0.031 174.875 174.900 0.011 0.000 1.030 113 G CA -0.210 44.900 45.100 0.017 0.000 1.073 113 G HN 0.294 nan 8.290 nan 0.000 0.430 114 D N 1.443 121.849 120.400 0.010 0.000 2.377 114 D HA 0.136 4.776 4.640 -0.000 0.000 0.245 114 D C 1.198 177.486 176.300 -0.020 0.000 1.196 114 D CA -0.281 53.712 54.000 -0.013 0.000 0.962 114 D CB 1.242 42.032 40.800 -0.017 0.000 1.127 114 D HN 0.091 nan 8.370 nan 0.000 0.471 115 I N 0.384 120.925 120.570 -0.048 0.000 2.752 115 I HA 0.291 4.461 4.170 -0.000 0.000 0.287 115 I C 0.744 176.811 176.117 -0.083 0.000 1.188 115 I CA 0.249 61.504 61.300 -0.075 0.000 1.427 115 I CB -0.193 37.743 38.000 -0.107 0.000 1.365 115 I HN 0.418 nan 8.210 nan 0.000 0.585 116 A N 5.732 128.487 122.820 -0.108 0.000 2.536 116 A HA 0.683 5.003 4.320 -0.000 0.000 0.293 116 A C -1.414 176.079 177.584 -0.151 0.000 1.119 116 A CA -0.651 51.333 52.037 -0.088 0.000 0.654 116 A CB 0.606 19.648 19.000 0.069 0.000 1.291 116 A HN 0.338 nan 8.150 nan 0.000 0.439 117 F N 0.313 120.306 119.950 0.071 0.000 2.410 117 F HA 0.601 5.128 4.527 -0.000 0.000 0.348 117 F C 0.297 176.316 175.800 0.365 0.000 1.106 117 F CA 0.172 58.270 58.000 0.164 0.000 1.163 117 F CB 1.207 40.174 39.000 -0.055 0.000 1.129 117 F HN 0.253 nan 8.300 nan 0.000 0.516 118 I N 5.773 126.686 120.570 0.572 0.000 2.382 118 I HA 0.273 4.443 4.170 -0.000 0.000 0.286 118 I C -2.261 173.973 176.117 0.194 0.000 1.002 118 I CA -2.418 59.127 61.300 0.408 0.000 1.135 118 I CB 1.793 39.977 38.000 0.307 0.000 1.288 118 I HN 0.304 nan 8.210 nan 0.000 0.448 119 P HA 0.006 nan 4.420 nan 0.000 0.264 119 P C -0.140 176.785 177.300 -0.625 0.000 1.193 119 P CA 0.022 62.693 63.100 -0.716 0.000 0.763 119 P CB 0.780 31.910 31.700 -0.951 0.000 0.810 120 S N 3.558 118.745 115.700 -0.856 0.000 2.614 120 S HA 0.266 4.736 4.470 -0.000 0.000 0.265 120 S C -1.633 172.600 174.600 -0.612 0.000 1.303 120 S CA -1.176 56.369 58.200 -1.091 0.000 1.000 120 S CB 0.051 62.675 63.200 -0.961 0.000 0.935 120 S HN 0.212 nan 8.310 nan 0.000 0.551 121 P HA -0.207 nan 4.420 nan 0.000 0.216 121 P C 1.715 178.865 177.300 -0.250 0.000 1.154 121 P CA 1.576 64.500 63.100 -0.292 0.000 0.865 121 P CB -0.004 31.624 31.700 -0.121 0.000 0.789 122 Q N -0.624 119.041 119.800 -0.225 0.000 2.030 122 Q HA -0.278 4.062 4.340 -0.000 0.000 0.204 122 Q C 2.370 178.235 176.000 -0.225 0.000 0.986 122 Q CA 1.668 57.364 55.803 -0.177 0.000 0.843 122 Q CB -0.281 28.374 28.738 -0.138 0.000 0.904 122 Q HN -0.118 nan 8.270 nan 0.000 0.420 123 R N 0.558 120.853 120.500 -0.342 0.000 2.097 123 R HA -0.139 4.201 4.340 -0.000 0.000 0.236 123 R C 2.175 178.302 176.300 -0.288 0.000 1.135 123 R CA 1.907 57.770 56.100 -0.395 0.000 0.934 123 R CB -0.920 28.949 30.300 -0.718 0.000 0.846 123 R HN 0.421 nan 8.270 nan 0.000 0.431 124 L N 0.654 121.688 121.223 -0.314 0.000 2.261 124 L HA -0.135 4.205 4.340 -0.000 0.000 0.216 124 L C 2.504 179.285 176.870 -0.148 0.000 1.114 124 L CA 1.149 55.856 54.840 -0.220 0.000 0.777 124 L CB -0.567 41.328 42.059 -0.275 0.000 0.910 124 L HN 0.314 nan 8.230 nan 0.000 0.440 125 E N 0.559 120.667 120.200 -0.153 0.000 2.028 125 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 125 E C 2.361 178.914 176.600 -0.079 0.000 0.988 125 E CA 1.788 58.124 56.400 -0.107 0.000 0.799 125 E CB -0.026 29.612 29.700 -0.102 0.000 0.755 125 E HN 0.509 nan 8.360 nan 0.000 0.447 126 S N 0.657 116.308 115.700 -0.081 0.000 2.402 126 S HA -0.096 4.374 4.470 -0.000 0.000 0.229 126 S C 2.178 176.756 174.600 -0.036 0.000 1.021 126 S CA 0.643 58.811 58.200 -0.053 0.000 0.974 126 S CB -0.272 62.897 63.200 -0.051 0.000 0.800 126 S HN 0.122 nan 8.310 nan 0.000 0.484 127 I N 2.556 123.101 120.570 -0.040 0.000 2.058 127 I HA -0.147 4.023 4.170 -0.000 0.000 0.235 127 I C 2.930 179.041 176.117 -0.009 0.000 1.053 127 I CA 1.625 62.921 61.300 -0.006 0.000 1.313 127 I CB -1.079 36.935 38.000 0.023 0.000 1.039 127 I HN 0.379 nan 8.210 nan 0.000 0.396 128 R N 0.453 120.941 120.500 -0.020 0.000 2.211 128 R HA -0.222 4.118 4.340 -0.000 0.000 0.240 128 R C 2.210 178.498 176.300 -0.019 0.000 1.144 128 R CA 1.290 57.379 56.100 -0.018 0.000 0.992 128 R CB -0.241 30.041 30.300 -0.029 0.000 0.869 128 R HN 0.232 nan 8.270 nan 0.000 0.462 129 L N 1.251 122.460 121.223 -0.024 0.000 2.095 129 L HA -0.069 4.271 4.340 -0.000 0.000 0.204 129 L C 1.294 178.155 176.870 -0.014 0.000 1.080 129 L CA 1.694 56.521 54.840 -0.021 0.000 0.759 129 L CB -0.137 41.906 42.059 -0.026 0.000 0.914 129 L HN -0.067 nan 8.230 nan 0.000 0.439 130 K N 0.028 120.422 120.400 -0.011 0.000 2.773 130 K HA -0.100 4.220 4.320 -0.000 0.000 0.222 130 K C 0.442 177.039 176.600 -0.005 0.000 0.985 130 K CA 0.327 56.611 56.287 -0.006 0.000 1.126 130 K CB -0.258 32.242 32.500 -0.001 0.000 0.919 130 K HN 0.435 nan 8.250 nan 0.000 0.487 131 Q N 0.034 119.830 119.800 -0.007 0.000 2.052 131 Q HA 0.071 4.411 4.340 -0.000 0.000 0.250 131 Q C -0.107 175.890 176.000 -0.007 0.000 0.851 131 Q CA 0.052 55.852 55.803 -0.006 0.000 1.029 131 Q CB 0.746 29.481 28.738 -0.006 0.000 1.274 131 Q HN 0.170 nan 8.270 nan 0.000 0.411 132 E N -0.350 119.845 120.200 -0.007 0.000 2.676 132 E HA 0.029 4.379 4.350 -0.000 0.000 0.225 132 E C 0.842 177.438 176.600 -0.007 0.000 0.944 132 E CA 0.281 56.676 56.400 -0.007 0.000 1.156 132 E CB 0.807 30.501 29.700 -0.010 0.000 1.117 132 E HN 0.476 nan 8.360 nan 0.000 0.523 133 Q N 0.013 119.809 119.800 -0.006 0.000 2.619 133 Q HA 0.146 4.486 4.340 -0.000 0.000 0.230 133 Q C 1.171 177.169 176.000 -0.005 0.000 0.871 133 Q CA -0.177 55.623 55.803 -0.006 0.000 0.934 133 Q CB 0.259 28.994 28.738 -0.006 0.000 1.183 133 Q HN -0.178 nan 8.270 nan 0.000 0.631 134 K N 1.393 121.790 120.400 -0.005 0.000 2.699 134 K HA 0.209 4.529 4.320 -0.000 0.000 0.205 134 K C -0.317 176.281 176.600 -0.004 0.000 1.008 134 K CA 0.495 56.779 56.287 -0.004 0.000 1.100 134 K CB 0.192 32.689 32.500 -0.005 0.000 0.878 134 K HN 0.363 nan 8.250 nan 0.000 0.496 168 V N 3.666 123.644 119.914 0.106 0.000 2.378 168 V HA 0.368 4.488 4.120 -0.000 0.000 0.288 168 V C -2.065 174.031 176.094 0.003 0.000 1.016 168 V CA -1.461 60.864 62.300 0.041 0.000 0.840 168 V CB 1.381 33.212 31.823 0.012 0.000 0.994 168 V HN 0.103 nan 8.190 nan 0.000 0.431 169 P HA 0.173 nan 4.420 nan 0.000 0.263 169 P C -2.050 175.204 177.300 -0.077 0.000 1.195 169 P CA -0.858 62.228 63.100 -0.024 0.000 0.762 169 P CB 0.318 32.029 31.700 0.018 0.000 0.799 170 P HA -0.114 nan 4.420 nan 0.000 0.218 170 P C -0.458 176.595 177.300 -0.412 0.000 1.148 170 P CA 1.333 64.208 63.100 -0.376 0.000 0.822 170 P CB 0.049 31.370 31.700 -0.633 0.000 0.784 171 Y N -1.258 119.040 120.300 -0.004 0.000 2.485 171 Y HA 0.413 4.963 4.550 -0.000 0.000 0.345 171 Y C 0.158 176.088 175.900 0.049 0.000 0.998 171 Y CA -1.314 56.800 58.100 0.023 0.000 1.059 171 Y CB 1.752 40.281 38.460 0.115 0.000 1.234 171 Y HN -0.317 nan 8.280 nan 0.000 0.461 172 D N 1.843 122.380 120.400 0.229 0.000 2.502 172 D HA 0.278 4.918 4.640 -0.000 0.000 0.249 172 D C -0.785 175.627 176.300 0.186 0.000 1.092 172 D CA -0.387 53.706 54.000 0.156 0.000 0.839 172 D CB 2.794 43.652 40.800 0.097 0.000 1.264 172 D HN 0.172 nan 8.370 nan 0.000 0.511 173 V N 2.261 122.279 119.914 0.173 0.000 2.655 173 V HA 0.235 4.355 4.120 -0.000 0.000 0.300 173 V C 0.650 176.937 176.094 0.322 0.000 1.044 173 V CA 0.126 62.557 62.300 0.219 0.000 1.095 173 V CB 1.034 32.915 31.823 0.095 0.000 0.952 173 V HN 0.425 nan 8.190 nan 0.000 0.485 174 V N 3.184 123.314 119.914 0.360 0.000 3.188 174 V HA 0.709 4.829 4.120 -0.000 0.000 0.305 174 V C -2.962 173.125 176.094 -0.012 0.000 1.232 174 V CA -2.800 59.660 62.300 0.267 0.000 1.043 174 V CB 2.027 34.000 31.823 0.251 0.000 1.068 174 V HN 0.613 nan 8.190 nan 0.000 0.439 175 P HA 0.253 nan 4.420 nan 0.000 0.269 175 P C 0.770 177.952 177.300 -0.197 0.000 1.217 175 P CA 0.319 62.956 63.100 -0.772 0.000 0.783 175 P CB 0.639 31.834 31.700 -0.843 0.000 0.898 176 S N 0.284 115.895 115.700 -0.148 0.000 2.368 176 S HA -0.024 4.446 4.470 -0.000 0.000 0.225 176 S C 0.873 175.488 174.600 0.024 0.000 1.030 176 S CA 1.332 59.469 58.200 -0.106 0.000 0.999 176 S CB -0.250 62.806 63.200 -0.241 0.000 0.844 176 S HN 0.434 nan 8.310 nan 0.000 0.459 177 M N 1.823 121.410 119.600 -0.021 0.000 2.167 177 M HA 0.359 4.839 4.480 -0.000 0.000 0.333 177 M C -0.404 175.903 176.300 0.011 0.000 1.030 177 M CA -0.188 55.167 55.300 0.091 0.000 0.963 177 M CB 1.134 33.789 32.600 0.092 0.000 1.589 177 M HN 0.019 nan 8.290 nan 0.000 0.431 178 R N 3.019 123.520 120.500 0.002 0.000 2.484 178 R HA 0.165 4.505 4.340 -0.000 0.000 0.293 178 R C -2.213 173.982 176.300 -0.174 0.000 1.023 178 R CA -1.198 54.793 56.100 -0.182 0.000 1.037 178 R CB -0.404 29.663 30.300 -0.388 0.000 0.951 178 R HN 0.304 nan 8.270 nan 0.000 0.418 179 P HA -0.017 nan 4.420 nan 0.000 0.268 179 P C -0.668 176.573 177.300 -0.098 0.000 1.205 179 P CA -0.123 62.920 63.100 -0.096 0.000 0.771 179 P CB 0.655 32.315 31.700 -0.067 0.000 0.858 180 V N 4.756 124.620 119.914 -0.084 0.000 2.385 180 V HA 0.211 4.331 4.120 -0.000 0.000 0.269 180 V C 0.254 176.343 176.094 -0.008 0.000 1.043 180 V CA -0.128 62.137 62.300 -0.059 0.000 0.906 180 V CB 1.158 32.947 31.823 -0.057 0.000 0.995 180 V HN 0.241 nan 8.190 nan 0.000 0.467 181 V N 6.811 126.738 119.914 0.021 0.000 2.588 181 V HA 0.481 4.601 4.120 -0.000 0.000 0.304 181 V C -0.275 175.883 176.094 0.106 0.000 1.042 181 V CA -0.581 61.760 62.300 0.069 0.000 0.877 181 V CB 2.047 33.897 31.823 0.046 0.000 0.996 181 V HN 0.630 nan 8.190 nan 0.000 0.425 182 L N 5.139 126.464 121.223 0.169 0.000 2.282 182 L HA 0.583 4.923 4.340 -0.000 0.000 0.288 182 L C -0.159 176.790 176.870 0.131 0.000 1.033 182 L CA -0.843 54.089 54.840 0.154 0.000 0.807 182 L CB 1.874 44.026 42.059 0.156 0.000 1.209 182 L HN 0.621 nan 8.230 nan 0.000 0.423 183 V N 0.772 120.771 119.914 0.142 0.000 2.259 183 V HA 0.538 4.658 4.120 -0.000 0.000 0.267 183 V C 0.844 177.044 176.094 0.178 0.000 1.051 183 V CA -0.686 61.689 62.300 0.124 0.000 0.830 183 V CB 0.110 31.976 31.823 0.071 0.000 1.080 183 V HN 0.807 nan 8.190 nan 0.000 0.467 184 G N 5.532 114.404 108.800 0.121 0.000 2.777 184 G HA2 0.115 4.075 3.960 -0.000 0.000 0.286 184 G HA3 0.115 4.075 3.960 -0.000 0.000 0.286 184 G C -0.576 174.434 174.900 0.183 0.000 1.283 184 G CA 0.188 45.351 45.100 0.105 0.000 1.060 184 G HN 0.601 nan 8.290 nan 0.000 0.641 185 P HA -0.012 nan 4.420 nan 0.000 0.217 185 P C 1.054 178.508 177.300 0.256 0.000 1.151 185 P CA 1.458 64.678 63.100 0.199 0.000 0.828 185 P CB 0.495 32.258 31.700 0.105 0.000 0.788 186 S N -1.806 114.004 115.700 0.184 0.000 3.728 186 S HA 0.423 4.893 4.470 -0.000 0.000 0.253 186 S C -0.686 174.006 174.600 0.153 0.000 1.032 186 S CA -0.803 57.506 58.200 0.182 0.000 1.323 186 S CB -0.290 62.997 63.200 0.145 0.000 1.223 186 S HN -0.057 nan 8.310 nan 0.000 0.728 187 L N 2.096 123.414 121.223 0.158 0.000 2.334 187 L HA 0.493 4.833 4.340 -0.000 0.000 0.277 187 L C -0.545 176.440 176.870 0.191 0.000 1.075 187 L CA -0.457 54.490 54.840 0.177 0.000 0.804 187 L CB 1.101 43.286 42.059 0.210 0.000 1.174 187 L HN 0.635 nan 8.230 nan 0.000 0.438 188 K N 2.175 122.652 120.400 0.129 0.000 2.185 188 K HA 0.426 4.746 4.320 -0.000 0.000 0.271 188 K C 0.593 177.180 176.600 -0.021 0.000 1.013 188 K CA 0.478 56.803 56.287 0.063 0.000 0.943 188 K CB 1.112 33.641 32.500 0.048 0.000 0.998 188 K HN 0.887 nan 8.250 nan 0.000 0.468 189 G N 1.402 110.121 108.800 -0.135 0.000 2.201 189 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.212 189 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.212 189 G C -0.765 173.712 174.900 -0.704 0.000 0.994 189 G CA -0.480 44.382 45.100 -0.396 0.000 0.644 189 G HN 0.525 nan 8.290 nan 0.000 0.508 190 Y N 0.860 121.146 120.300 -0.024 0.000 2.376 190 Y HA 0.515 5.065 4.550 0.000 0.000 0.340 190 Y C 1.478 177.378 175.900 0.000 0.000 0.965 190 Y CA -0.529 57.561 58.100 -0.018 0.000 1.078 190 Y CB 1.367 39.821 38.460 -0.010 0.000 1.193 190 Y HN 0.128 nan 8.280 nan 0.000 0.452 191 E N 0.976 121.251 120.200 0.127 0.000 2.245 191 E HA -0.298 4.052 4.350 -0.000 0.000 0.217 191 E C 1.684 178.320 176.600 0.060 0.000 1.069 191 E CA 2.243 58.688 56.400 0.074 0.000 0.877 191 E CB -0.154 29.592 29.700 0.077 0.000 0.757 191 E HN 0.549 nan 8.360 nan 0.000 0.464 192 V N 0.828 120.790 119.914 0.079 0.000 2.216 192 V HA -0.269 3.851 4.120 -0.000 0.000 0.243 192 V C 2.408 178.522 176.094 0.032 0.000 1.044 192 V CA 2.409 64.737 62.300 0.047 0.000 0.995 192 V CB -0.914 30.937 31.823 0.048 0.000 0.633 192 V HN 0.322 nan 8.190 nan 0.000 0.446 193 T N -0.364 114.224 114.554 0.056 0.000 2.684 193 T HA -0.218 4.132 4.350 -0.000 0.000 0.267 193 T C 1.631 176.326 174.700 -0.010 0.000 1.036 193 T CA 1.877 63.998 62.100 0.036 0.000 1.148 193 T CB -0.462 68.452 68.868 0.076 0.000 0.863 193 T HN 0.480 nan 8.240 nan 0.000 0.436 194 D N 0.904 121.304 120.400 -0.000 0.000 2.087 194 D HA -0.058 4.582 4.640 -0.000 0.000 0.192 194 D C 2.138 178.400 176.300 -0.064 0.000 0.993 194 D CA 1.255 55.235 54.000 -0.033 0.000 0.828 194 D CB -0.334 40.455 40.800 -0.018 0.000 0.968 194 D HN 0.363 nan 8.370 nan 0.000 0.448 195 M N -0.557 119.022 119.600 -0.036 0.000 2.086 195 M HA -0.107 4.373 4.480 -0.000 0.000 0.261 195 M C 2.361 178.619 176.300 -0.068 0.000 1.067 195 M CA 1.121 56.397 55.300 -0.040 0.000 1.116 195 M CB -0.249 32.343 32.600 -0.014 0.000 1.348 195 M HN 0.022 nan 8.290 nan 0.000 0.407 196 M N -0.335 119.227 119.600 -0.062 0.000 2.195 196 M HA -0.281 4.199 4.480 -0.000 0.000 0.260 196 M C 2.118 178.337 176.300 -0.137 0.000 1.066 196 M CA 1.842 57.095 55.300 -0.077 0.000 1.089 196 M CB -0.525 32.040 32.600 -0.057 0.000 1.377 196 M HN 0.416 nan 8.290 nan 0.000 0.411 197 Q N -0.286 119.394 119.800 -0.200 0.000 2.089 197 Q HA -0.131 4.209 4.340 -0.000 0.000 0.195 197 Q C 2.038 177.680 176.000 -0.596 0.000 0.963 197 Q CA 0.956 56.515 55.803 -0.407 0.000 0.834 197 Q CB 0.076 28.549 28.738 -0.441 0.000 0.906 197 Q HN 0.335 nan 8.270 nan 0.000 0.452 198 K N 0.296 120.467 120.400 -0.381 0.000 2.173 198 K HA -0.229 4.091 4.320 -0.000 0.000 0.207 198 K C 1.832 178.378 176.600 -0.091 0.000 1.046 198 K CA 1.184 57.344 56.287 -0.211 0.000 0.929 198 K CB -0.129 32.346 32.500 -0.041 0.000 0.720 198 K HN 0.204 nan 8.250 nan 0.000 0.453 199 A N 1.541 124.309 122.820 -0.087 0.000 1.865 199 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 199 A C 2.155 179.774 177.584 0.058 0.000 1.191 199 A CA 1.602 53.638 52.037 -0.003 0.000 0.623 199 A CB -0.725 18.258 19.000 -0.027 0.000 0.826 199 A HN 0.340 nan 8.150 nan 0.000 0.444 200 L N -1.606 119.612 121.223 -0.009 0.000 2.079 200 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 200 L C 2.590 179.651 176.870 0.318 0.000 1.081 200 L CA 1.307 56.225 54.840 0.130 0.000 0.752 200 L CB -0.632 41.448 42.059 0.035 0.000 0.896 200 L HN 0.476 nan 8.230 nan 0.000 0.433 201 F N 0.298 120.300 119.950 0.088 0.000 2.134 201 F HA -0.244 4.283 4.527 0.000 0.000 0.299 201 F C 2.424 178.225 175.800 0.001 0.000 1.097 201 F CA 0.504 58.531 58.000 0.045 0.000 1.264 201 F CB -0.208 38.805 39.000 0.022 0.000 1.001 201 F HN 0.217 nan 8.300 nan 0.000 0.479 202 D N 0.297 120.820 120.400 0.205 0.000 2.117 202 D HA -0.201 4.439 4.640 -0.000 0.000 0.198 202 D C 1.869 178.084 176.300 -0.142 0.000 0.982 202 D CA 1.109 55.121 54.000 0.020 0.000 0.828 202 D CB -0.711 40.153 40.800 0.107 0.000 0.967 202 D HN 0.286 nan 8.370 nan 0.000 0.464 203 F N 1.458 121.404 119.950 -0.006 0.000 2.269 203 F HA -0.110 4.417 4.527 0.000 0.000 0.301 203 F C 1.952 177.776 175.800 0.040 0.000 1.082 203 F CA 0.954 58.997 58.000 0.071 0.000 1.360 203 F CB 0.009 39.078 39.000 0.116 0.000 1.041 203 F HN -0.138 nan 8.300 nan 0.000 0.512 204 L N -0.030 121.151 121.223 -0.071 0.000 2.249 204 L HA -0.059 4.281 4.340 -0.000 0.000 0.207 204 L C 2.291 179.098 176.870 -0.105 0.000 1.090 204 L CA 0.581 55.408 54.840 -0.021 0.000 0.802 204 L CB -0.632 41.521 42.059 0.156 0.000 0.947 204 L HN -0.038 nan 8.230 nan 0.000 0.453 205 K N 0.125 120.383 120.400 -0.235 0.000 2.286 205 K HA -0.205 4.115 4.320 -0.000 0.000 0.203 205 K C 1.610 178.067 176.600 -0.238 0.000 1.045 205 K CA 1.679 57.821 56.287 -0.242 0.000 0.935 205 K CB -0.047 32.312 32.500 -0.235 0.000 0.737 205 K HN 0.617 nan 8.250 nan 0.000 0.460 206 H N -2.646 116.383 119.070 -0.069 0.000 2.735 206 H HA 0.167 4.723 4.556 -0.000 0.000 0.250 206 H C 1.675 176.871 175.328 -0.220 0.000 0.948 206 H CA -0.279 55.703 56.048 -0.110 0.000 1.137 206 H CB -0.345 29.365 29.762 -0.086 0.000 1.440 206 H HN -0.142 nan 8.280 nan 0.000 0.444 207 R N 1.078 121.459 120.500 -0.198 0.000 2.211 207 R HA -0.024 4.316 4.340 -0.000 0.000 0.240 207 R C -0.121 175.740 176.300 -0.731 0.000 1.144 207 R CA 1.300 57.068 56.100 -0.554 0.000 0.992 207 R CB -0.713 28.952 30.300 -1.059 0.000 0.869 207 R HN 0.426 nan 8.270 nan 0.000 0.462 208 F N -0.223 119.578 119.950 -0.248 0.000 2.814 208 F HA 0.257 4.784 4.527 -0.000 0.000 0.326 208 F C -0.059 175.620 175.800 -0.201 0.000 1.159 208 F CA -1.137 56.711 58.000 -0.253 0.000 1.234 208 F CB 0.103 38.962 39.000 -0.235 0.000 1.016 208 F HN -0.094 nan 8.300 nan 0.000 0.510 209 D N 0.434 120.813 120.400 -0.036 0.000 2.449 209 D HA 0.304 4.944 4.640 -0.000 0.000 0.236 209 D C 1.420 177.695 176.300 -0.042 0.000 1.149 209 D CA 2.119 56.106 54.000 -0.022 0.000 0.878 209 D CB 1.113 41.907 40.800 -0.010 0.000 1.198 209 D HN 0.476 nan 8.370 nan 0.000 0.446 210 G N 3.750 112.540 108.800 -0.018 0.000 2.498 210 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.229 210 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.229 210 G C 0.605 175.508 174.900 0.005 0.000 1.156 210 G CA 0.520 45.612 45.100 -0.012 0.000 0.680 210 G HN 0.718 nan 8.290 nan 0.000 0.512 211 R N -0.100 120.379 120.500 -0.035 0.000 2.903 211 R HA 0.812 5.152 4.340 -0.000 0.000 0.363 211 R C -0.070 176.253 176.300 0.037 0.000 1.161 211 R CA -0.259 55.836 56.100 -0.008 0.000 1.109 211 R CB 0.352 30.438 30.300 -0.355 0.000 1.399 211 R HN 0.548 nan 8.270 nan 0.000 0.587 212 I N -0.148 120.452 120.570 0.049 0.000 2.787 212 I HA 0.311 4.481 4.170 -0.000 0.000 0.294 212 I C -1.693 174.432 176.117 0.012 0.000 1.365 212 I CA -0.612 60.706 61.300 0.030 0.000 1.029 212 I CB 2.664 40.665 38.000 0.003 0.000 1.313 212 I HN 0.191 nan 8.210 nan 0.000 0.431 213 S N 8.098 123.795 115.700 -0.005 0.000 2.774 213 S HA 0.581 5.051 4.470 -0.000 0.000 0.297 213 S C -0.913 173.646 174.600 -0.069 0.000 1.143 213 S CA -0.738 57.447 58.200 -0.024 0.000 1.090 213 S CB 0.519 63.718 63.200 -0.001 0.000 1.019 213 S HN 0.426 nan 8.310 nan 0.000 0.482 214 I N 3.390 123.899 120.570 -0.102 0.000 2.312 214 I HA 0.509 4.679 4.170 -0.000 0.000 0.290 214 I C 0.197 176.222 176.117 -0.153 0.000 1.008 214 I CA -0.462 60.728 61.300 -0.182 0.000 1.226 214 I CB 0.165 38.009 38.000 -0.259 0.000 1.371 214 I HN 0.527 nan 8.210 nan 0.000 0.468 215 T N 5.775 120.241 114.554 -0.148 0.000 2.924 215 T HA 0.476 4.826 4.350 -0.000 0.000 0.291 215 T C -0.402 174.236 174.700 -0.103 0.000 1.045 215 T CA -0.701 61.340 62.100 -0.097 0.000 1.015 215 T CB 2.333 71.168 68.868 -0.055 0.000 1.103 215 T HN 0.773 nan 8.240 nan 0.000 0.496 216 R N 2.372 122.836 120.500 -0.060 0.000 2.368 216 R HA 0.668 5.008 4.340 -0.000 0.000 0.302 216 R C -1.496 174.795 176.300 -0.015 0.000 1.002 216 R CA -0.542 55.537 56.100 -0.035 0.000 0.929 216 R CB 0.982 31.276 30.300 -0.011 0.000 1.073 216 R HN 0.487 nan 8.270 nan 0.000 0.464 217 V N 3.992 123.904 119.914 -0.003 0.000 2.443 217 V HA 0.153 4.273 4.120 -0.000 0.000 0.293 217 V C 1.002 177.105 176.094 0.015 0.000 1.021 217 V CA -0.510 61.794 62.300 0.007 0.000 0.848 217 V CB 1.455 33.285 31.823 0.011 0.000 0.998 217 V HN 1.057 nan 8.190 nan 0.000 0.424 218 T N 1.342 115.902 114.554 0.012 0.000 3.039 218 T HA 0.278 4.628 4.350 -0.000 0.000 0.250 218 T C 1.011 175.717 174.700 0.011 0.000 1.052 218 T CA 0.627 62.733 62.100 0.011 0.000 1.125 218 T CB 0.280 69.151 68.868 0.006 0.000 0.908 218 T HN 0.847 nan 8.240 nan 0.000 0.473 219 A N 2.033 124.860 122.820 0.012 0.000 2.507 219 A HA 0.276 4.596 4.320 -0.000 0.000 0.235 219 A C 0.306 177.899 177.584 0.015 0.000 1.070 219 A CA -0.141 51.903 52.037 0.012 0.000 0.768 219 A CB -0.309 18.699 19.000 0.012 0.000 1.011 219 A HN 0.394 nan 8.150 nan 0.000 0.502 220 D N 1.957 122.365 120.400 0.014 0.000 2.470 220 D HA 0.218 4.858 4.640 -0.000 0.000 0.226 220 D C 1.114 177.425 176.300 0.018 0.000 1.196 220 D CA 0.068 54.077 54.000 0.015 0.000 0.979 220 D CB -0.370 40.437 40.800 0.012 0.000 1.059 220 D HN 0.451 nan 8.370 nan 0.000 0.515 221 L N 1.904 123.142 121.223 0.024 0.000 2.189 221 L HA -0.232 4.108 4.340 -0.000 0.000 0.214 221 L C 2.374 179.260 176.870 0.027 0.000 1.097 221 L CA 1.251 56.108 54.840 0.029 0.000 0.764 221 L CB -0.595 41.486 42.059 0.036 0.000 0.900 221 L HN 0.377 nan 8.230 nan 0.000 0.436 222 S N -0.226 115.487 115.700 0.021 0.000 2.465 222 S HA -0.136 4.334 4.470 -0.000 0.000 0.241 222 S C 1.749 176.355 174.600 0.010 0.000 1.000 222 S CA 0.818 59.027 58.200 0.015 0.000 0.964 222 S CB -0.498 62.707 63.200 0.008 0.000 0.763 222 S HN 0.468 nan 8.310 nan 0.000 0.512 223 L N 0.664 121.893 121.223 0.011 0.000 2.478 223 L HA 0.231 4.571 4.340 -0.000 0.000 0.223 223 L C 2.003 178.878 176.870 0.009 0.000 1.140 223 L CA 0.494 55.338 54.840 0.007 0.000 0.842 223 L CB -0.455 41.608 42.059 0.005 0.000 0.953 223 L HN 0.411 nan 8.230 nan 0.000 0.452 224 A N 0.787 123.618 122.820 0.018 0.000 2.958 224 A HA 0.109 4.429 4.320 -0.000 0.000 0.247 224 A C 0.389 177.988 177.584 0.025 0.000 1.679 224 A CA -0.122 51.929 52.037 0.022 0.000 1.345 224 A CB -0.776 18.247 19.000 0.038 0.000 1.013 224 A HN 0.180 nan 8.150 nan 0.000 0.641 225 K N -0.337 120.071 120.400 0.014 0.000 2.295 225 K HA 0.170 4.490 4.320 -0.000 0.000 0.270 225 K C 0.911 177.518 176.600 0.012 0.000 1.011 225 K CA -0.463 55.832 56.287 0.013 0.000 0.953 225 K CB 0.912 33.414 32.500 0.004 0.000 0.956 225 K HN 0.376 nan 8.250 nan 0.000 0.477 226 R N 0.883 121.393 120.500 0.016 0.000 2.159 226 R HA -0.148 4.192 4.340 -0.000 0.000 0.237 226 R C 1.862 178.163 176.300 0.002 0.000 1.131 226 R CA 1.792 57.900 56.100 0.014 0.000 0.982 226 R CB -0.021 30.291 30.300 0.020 0.000 0.868 226 R HN 0.588 nan 8.270 nan 0.000 0.453 227 S N -0.548 115.151 115.700 -0.002 0.000 2.355 227 S HA -0.128 4.342 4.470 -0.000 0.000 0.222 227 S C 1.991 176.586 174.600 -0.008 0.000 1.031 227 S CA 1.286 59.482 58.200 -0.007 0.000 0.993 227 S CB -0.282 62.912 63.200 -0.010 0.000 0.859 227 S HN 0.399 nan 8.310 nan 0.000 0.453 228 V N 0.349 120.259 119.914 -0.007 0.000 2.488 228 V HA 0.198 4.318 4.120 -0.000 0.000 0.246 228 V C 0.997 177.083 176.094 -0.013 0.000 1.046 228 V CA 1.177 63.471 62.300 -0.010 0.000 1.053 228 V CB -0.747 31.071 31.823 -0.008 0.000 0.679 228 V HN 0.421 nan 8.190 nan 0.000 0.458 229 L N 2.656 123.871 121.223 -0.014 0.000 2.796 229 L HA 0.336 4.676 4.340 -0.000 0.000 0.235 229 L C 0.378 177.230 176.870 -0.030 0.000 1.344 229 L CA -0.280 54.545 54.840 -0.025 0.000 1.245 229 L CB -1.141 40.901 42.059 -0.027 0.000 1.556 229 L HN 0.358 nan 8.230 nan 0.000 0.423 230 N N 0.337 119.022 118.700 -0.024 0.000 2.290 230 N HA 0.045 4.785 4.740 -0.000 0.000 0.269 230 N C 0.940 176.430 175.510 -0.033 0.000 1.295 230 N CA 0.012 53.048 53.050 -0.023 0.000 0.932 230 N CB 0.388 38.866 38.487 -0.016 0.000 1.128 230 N HN 0.239 nan 8.380 nan 0.000 0.532 231 N N 0.134 118.816 118.700 -0.030 0.000 2.173 231 N HA -0.027 4.713 4.740 -0.000 0.000 0.184 231 N C -1.261 174.231 175.510 -0.030 0.000 1.025 231 N CA 0.477 53.505 53.050 -0.036 0.000 0.852 231 N CB -0.280 38.189 38.487 -0.030 0.000 0.998 231 N HN 0.487 nan 8.380 nan 0.000 0.427 232 P HA -0.016 nan 4.420 nan 0.000 0.222 232 P C 1.397 178.684 177.300 -0.020 0.000 1.153 232 P CA 1.166 64.255 63.100 -0.019 0.000 0.798 232 P CB -0.060 31.631 31.700 -0.014 0.000 0.796 233 G N 1.217 110.004 108.800 -0.022 0.000 2.418 233 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.217 233 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.217 233 G C 1.680 176.564 174.900 -0.026 0.000 1.158 233 G CA 0.723 45.811 45.100 -0.021 0.000 0.771 233 G HN 0.269 nan 8.290 nan 0.000 0.545 234 K N 0.046 120.426 120.400 -0.034 0.000 2.057 234 K HA 0.018 4.338 4.320 -0.000 0.000 0.206 234 K C 2.727 179.306 176.600 -0.035 0.000 1.050 234 K CA 0.727 56.990 56.287 -0.041 0.000 0.935 234 K CB -0.138 32.328 32.500 -0.057 0.000 0.715 234 K HN 0.148 nan 8.250 nan 0.000 0.439 235 R N 0.254 120.735 120.500 -0.032 0.000 2.073 235 R HA -0.099 4.241 4.340 -0.000 0.000 0.234 235 R C 2.381 178.667 176.300 -0.022 0.000 1.134 235 R CA 1.856 57.939 56.100 -0.027 0.000 0.952 235 R CB -0.604 29.681 30.300 -0.024 0.000 0.850 235 R HN 0.190 nan 8.270 nan 0.000 0.433 236 T N 1.505 116.047 114.554 -0.020 0.000 2.720 236 T HA -0.109 4.241 4.350 -0.000 0.000 0.268 236 T C 1.922 176.612 174.700 -0.017 0.000 1.037 236 T CA 1.209 63.299 62.100 -0.016 0.000 1.144 236 T CB -0.165 68.695 68.868 -0.015 0.000 0.864 236 T HN 0.163 nan 8.240 nan 0.000 0.444 237 I N 0.569 121.127 120.570 -0.019 0.000 2.163 237 I HA -0.146 4.024 4.170 -0.000 0.000 0.243 237 I C 2.272 178.377 176.117 -0.019 0.000 1.085 237 I CA 1.389 62.677 61.300 -0.019 0.000 1.347 237 I CB -0.389 37.598 38.000 -0.022 0.000 1.044 237 I HN 0.231 nan 8.210 nan 0.000 0.408 238 I N 0.493 121.049 120.570 -0.022 0.000 2.361 238 I HA -0.267 3.903 4.170 -0.000 0.000 0.251 238 I C 2.358 178.465 176.117 -0.017 0.000 1.133 238 I CA 1.422 62.709 61.300 -0.021 0.000 1.413 238 I CB -0.279 37.706 38.000 -0.025 0.000 1.073 238 I HN 0.301 nan 8.210 nan 0.000 0.424 239 E N 0.976 121.166 120.200 -0.016 0.000 2.021 239 E HA -0.130 4.220 4.350 -0.000 0.000 0.189 239 E C 1.594 178.188 176.600 -0.011 0.000 0.980 239 E CA 0.707 57.099 56.400 -0.013 0.000 0.803 239 E CB -0.048 29.644 29.700 -0.013 0.000 0.766 239 E HN 0.487 nan 8.360 nan 0.000 0.449 240 R N 1.185 121.678 120.500 -0.011 0.000 2.541 240 R HA 0.155 4.495 4.340 -0.000 0.000 0.245 240 R C 1.511 177.806 176.300 -0.009 0.000 1.154 240 R CA 0.307 56.401 56.100 -0.009 0.000 1.179 240 R CB -0.028 30.267 30.300 -0.008 0.000 1.189 240 R HN -0.028 nan 8.270 nan 0.000 0.526 241 S N 0.946 116.640 115.700 -0.010 0.000 2.515 241 S HA -0.106 4.364 4.470 -0.000 0.000 0.231 241 S C 1.747 176.342 174.600 -0.008 0.000 0.987 241 S CA 0.880 59.074 58.200 -0.010 0.000 0.936 241 S CB -0.006 63.186 63.200 -0.012 0.000 0.766 241 S HN 0.548 nan 8.310 nan 0.000 0.528 242 S N 1.684 117.380 115.700 -0.008 0.000 2.359 242 S HA 0.175 4.645 4.470 -0.000 0.000 0.224 242 S C 1.029 175.626 174.600 -0.005 0.000 1.035 242 S CA 0.651 58.847 58.200 -0.006 0.000 1.018 242 S CB -0.909 62.287 63.200 -0.006 0.000 0.876 242 S HN 0.797 nan 8.310 nan 0.000 0.448 243 A N 1.595 124.412 122.820 -0.005 0.000 2.293 243 A HA 0.719 5.039 4.320 -0.000 0.000 0.302 243 A C 0.289 177.870 177.584 -0.004 0.000 1.119 243 A CA -0.710 51.325 52.037 -0.004 0.000 0.823 243 A CB 0.439 19.436 19.000 -0.004 0.000 1.097 243 A HN 0.218 nan 8.150 nan 0.000 0.491 244 R N 0.380 120.878 120.500 -0.003 0.000 2.784 244 R HA 0.480 4.820 4.340 -0.000 0.000 0.266 244 R C 0.181 176.479 176.300 -0.003 0.000 1.044 244 R CA 0.953 57.052 56.100 -0.003 0.000 1.151 244 R CB 0.381 30.679 30.300 -0.002 0.000 1.037 244 R HN 1.049 nan 8.270 nan 0.000 0.478 245 S N -0.820 114.878 115.700 -0.003 0.000 2.580 245 S HA 0.185 4.655 4.470 -0.000 0.000 0.281 245 S C 0.315 174.913 174.600 -0.002 0.000 1.129 245 S CA -0.061 58.137 58.200 -0.003 0.000 0.862 245 S CB 0.540 63.737 63.200 -0.004 0.000 1.090 245 S HN 0.535 nan 8.310 nan 0.000 0.451 246 S N 3.060 118.759 115.700 -0.001 0.000 2.377 246 S HA -0.012 4.458 4.470 -0.000 0.000 0.223 246 S C 1.774 176.374 174.600 -0.000 0.000 1.030 246 S CA 0.979 59.179 58.200 0.000 0.000 0.970 246 S CB -0.708 62.492 63.200 0.001 0.000 0.830 246 S HN 0.752 nan 8.310 nan 0.000 0.473 247 I N 2.990 123.559 120.570 -0.002 0.000 2.361 247 I HA -0.013 4.157 4.170 -0.000 0.000 0.251 247 I C 2.460 178.574 176.117 -0.005 0.000 1.133 247 I CA 0.563 61.861 61.300 -0.003 0.000 1.413 247 I CB -1.052 36.945 38.000 -0.005 0.000 1.073 247 I HN 0.305 nan 8.210 nan 0.000 0.424 248 A N -0.377 122.439 122.820 -0.006 0.000 1.902 248 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 248 A C 2.403 179.983 177.584 -0.006 0.000 1.181 248 A CA 1.848 53.880 52.037 -0.008 0.000 0.623 248 A CB -0.807 18.189 19.000 -0.008 0.000 0.818 248 A HN 0.580 nan 8.150 nan 0.000 0.443 249 E N -0.190 120.008 120.200 -0.002 0.000 2.106 249 E HA -0.120 4.230 4.350 -0.000 0.000 0.192 249 E C 1.860 178.462 176.600 0.004 0.000 0.984 249 E CA 1.317 57.717 56.400 0.001 0.000 0.806 249 E CB -0.088 29.614 29.700 0.002 0.000 0.750 249 E HN 0.331 nan 8.360 nan 0.000 0.458 250 V N 1.161 121.078 119.914 0.004 0.000 2.343 250 V HA -0.259 3.861 4.120 -0.000 0.000 0.247 250 V C 2.528 178.627 176.094 0.008 0.000 1.051 250 V CA 2.034 64.340 62.300 0.010 0.000 1.036 250 V CB -0.578 31.251 31.823 0.010 0.000 0.654 250 V HN 0.300 nan 8.190 nan 0.000 0.451 251 Q N 0.390 120.188 119.800 -0.003 0.000 2.084 251 Q HA -0.196 4.144 4.340 -0.000 0.000 0.202 251 Q C 2.422 178.413 176.000 -0.014 0.000 0.978 251 Q CA 2.394 58.187 55.803 -0.016 0.000 0.844 251 Q CB -0.806 27.916 28.738 -0.027 0.000 0.898 251 Q HN 0.537 nan 8.270 nan 0.000 0.426 252 S N -0.587 115.109 115.700 -0.007 0.000 2.370 252 S HA -0.156 4.314 4.470 -0.000 0.000 0.226 252 S C 1.650 176.257 174.600 0.013 0.000 1.033 252 S CA 1.326 59.525 58.200 -0.002 0.000 1.011 252 S CB -0.250 62.949 63.200 -0.001 0.000 0.852 252 S HN 0.441 nan 8.310 nan 0.000 0.457 253 E N 0.914 121.126 120.200 0.021 0.000 2.106 253 E HA -0.039 4.311 4.350 -0.000 0.000 0.192 253 E C 2.141 178.781 176.600 0.066 0.000 0.984 253 E CA 0.648 57.070 56.400 0.036 0.000 0.806 253 E CB -0.325 29.393 29.700 0.031 0.000 0.750 253 E HN 0.486 nan 8.360 nan 0.000 0.458 254 I N 1.464 122.075 120.570 0.067 0.000 2.226 254 I HA -0.226 3.944 4.170 -0.000 0.000 0.245 254 I C 2.114 178.319 176.117 0.146 0.000 1.100 254 I CA 1.236 62.612 61.300 0.127 0.000 1.374 254 I CB -1.025 37.012 38.000 0.062 0.000 1.057 254 I HN 0.166 nan 8.210 nan 0.000 0.413 255 E N 0.315 120.532 120.200 0.028 0.000 2.077 255 E HA -0.249 4.101 4.350 -0.000 0.000 0.193 255 E C 2.312 178.966 176.600 0.091 0.000 0.989 255 E CA 0.991 57.395 56.400 0.007 0.000 0.800 255 E CB -0.195 29.487 29.700 -0.030 0.000 0.746 255 E HN 0.378 nan 8.360 nan 0.000 0.452 256 R N 0.852 121.398 120.500 0.077 0.000 2.115 256 R HA -0.094 4.246 4.340 -0.000 0.000 0.230 256 R C 2.170 178.526 176.300 0.092 0.000 1.111 256 R CA 0.941 57.082 56.100 0.069 0.000 0.976 256 R CB -0.041 30.285 30.300 0.042 0.000 0.870 256 R HN 0.137 nan 8.270 nan 0.000 0.445 257 I N -0.340 120.308 120.570 0.130 0.000 2.406 257 I HA -0.180 3.990 4.170 -0.000 0.000 0.249 257 I C 1.529 177.714 176.117 0.113 0.000 1.122 257 I CA 0.740 62.100 61.300 0.101 0.000 1.431 257 I CB -0.172 37.884 38.000 0.094 0.000 1.087 257 I HN 0.098 nan 8.210 nan 0.000 0.424 258 F N 1.347 121.302 119.950 0.009 0.000 2.134 258 F HA -0.225 4.302 4.527 -0.000 0.000 0.299 258 F C 2.541 178.343 175.800 0.004 0.000 1.097 258 F CA 1.655 59.661 58.000 0.012 0.000 1.264 258 F CB -0.356 38.650 39.000 0.010 0.000 1.001 258 F HN 0.018 nan 8.300 nan 0.000 0.479 259 E N 0.120 120.432 120.200 0.187 0.000 2.338 259 E HA -0.121 4.229 4.350 -0.000 0.000 0.197 259 E C 2.055 178.688 176.600 0.054 0.000 1.007 259 E CA 0.588 57.047 56.400 0.097 0.000 0.849 259 E CB -0.301 29.441 29.700 0.070 0.000 0.774 259 E HN 0.397 nan 8.360 nan 0.000 0.506 260 L N -0.823 120.427 121.223 0.046 0.000 2.341 260 L HA 0.095 4.435 4.340 -0.000 0.000 0.214 260 L C 1.911 178.787 176.870 0.010 0.000 1.115 260 L CA 0.780 55.634 54.840 0.024 0.000 0.820 260 L CB -0.061 42.008 42.059 0.016 0.000 0.944 260 L HN 0.199 nan 8.230 nan 0.000 0.452 261 A N -0.894 121.919 122.820 -0.011 0.000 2.178 261 A HA -0.068 4.252 4.320 -0.000 0.000 0.211 261 A C 2.109 179.662 177.584 -0.050 0.000 1.157 261 A CA 0.382 52.395 52.037 -0.040 0.000 0.780 261 A CB -0.069 18.869 19.000 -0.104 0.000 0.828 261 A HN 0.210 nan 8.150 nan 0.000 0.476 262 K N 0.404 120.789 120.400 -0.026 0.000 2.020 262 K HA -0.132 4.188 4.320 -0.000 0.000 0.212 262 K C 2.038 178.603 176.600 -0.058 0.000 1.050 262 K CA 1.823 58.086 56.287 -0.041 0.000 0.929 262 K CB -0.186 32.310 32.500 -0.006 0.000 0.714 262 K HN 0.478 nan 8.250 nan 0.000 0.443 263 S N 0.681 116.369 115.700 -0.020 0.000 2.469 263 S HA -0.044 4.426 4.470 -0.000 0.000 0.238 263 S C 0.967 175.559 174.600 -0.014 0.000 0.998 263 S CA 0.988 59.187 58.200 -0.001 0.000 0.957 263 S CB -0.201 63.023 63.200 0.040 0.000 0.764 263 S HN 0.369 nan 8.310 nan 0.000 0.514 264 L N -0.833 120.361 121.223 -0.050 0.000 4.885 264 L HA -0.218 4.122 4.340 -0.000 0.000 0.404 264 L C 0.397 177.303 176.870 0.060 0.000 0.970 264 L CA 0.226 54.996 54.840 -0.116 0.000 1.426 264 L CB -2.028 39.825 42.059 -0.343 0.000 1.934 264 L HN 0.538 nan 8.230 nan 0.000 0.613 265 Q N 1.047 120.945 119.800 0.163 0.000 2.392 265 Q HA 0.488 4.828 4.340 -0.000 0.000 0.262 265 Q C 0.270 176.442 176.000 0.287 0.000 1.003 265 Q CA -0.543 55.451 55.803 0.319 0.000 0.888 265 Q CB 0.956 29.816 28.738 0.204 0.000 1.260 265 Q HN 0.318 nan 8.270 nan 0.000 0.435 266 L N 2.427 123.887 121.223 0.395 0.000 2.559 266 L HA 0.033 4.373 4.340 -0.000 0.000 0.274 266 L C -0.564 176.351 176.870 0.076 0.000 1.205 266 L CA -0.167 54.807 54.840 0.223 0.000 0.907 266 L CB 0.350 42.455 42.059 0.076 0.000 1.153 266 L HN 0.533 nan 8.230 nan 0.000 0.490 267 V N 5.371 125.307 119.914 0.037 0.000 2.370 267 V HA 0.362 4.482 4.120 -0.000 0.000 0.283 267 V C 0.005 176.060 176.094 -0.064 0.000 1.023 267 V CA -0.524 61.765 62.300 -0.018 0.000 0.857 267 V CB 1.882 33.692 31.823 -0.022 0.000 0.985 267 V HN 0.411 nan 8.190 nan 0.000 0.443 268 V N 6.697 126.552 119.914 -0.098 0.000 2.444 268 V HA 0.501 4.621 4.120 -0.000 0.000 0.294 268 V C -0.237 175.748 176.094 -0.182 0.000 1.022 268 V CA -0.515 61.701 62.300 -0.140 0.000 0.850 268 V CB 1.765 33.477 31.823 -0.185 0.000 0.992 268 V HN 0.634 nan 8.190 nan 0.000 0.426 269 L N 3.294 124.433 121.223 -0.140 0.000 2.334 269 L HA 0.601 4.941 4.340 -0.000 0.000 0.275 269 L C -0.324 176.457 176.870 -0.148 0.000 1.036 269 L CA -0.437 54.330 54.840 -0.122 0.000 0.807 269 L CB 1.614 43.647 42.059 -0.044 0.000 1.231 269 L HN 0.568 nan 8.230 nan 0.000 0.438 270 D N 2.380 122.696 120.400 -0.139 0.000 2.483 270 D HA 0.354 4.994 4.640 -0.000 0.000 0.281 270 D C -0.346 175.989 176.300 0.059 0.000 1.174 270 D CA -0.286 53.704 54.000 -0.016 0.000 0.938 270 D CB 1.010 41.764 40.800 -0.076 0.000 1.002 270 D HN 0.510 nan 8.370 nan 0.000 0.501 271 A N 2.881 125.749 122.820 0.080 0.000 2.343 271 A HA 0.223 4.543 4.320 -0.000 0.000 0.305 271 A C 1.084 178.712 177.584 0.072 0.000 1.308 271 A CA -0.459 51.615 52.037 0.062 0.000 0.949 271 A CB 0.376 19.408 19.000 0.053 0.000 1.148 271 A HN 0.374 nan 8.150 nan 0.000 0.545 272 D N 1.888 122.320 120.400 0.054 0.000 2.123 272 D HA -0.157 4.483 4.640 -0.000 0.000 0.196 272 D C 2.119 178.442 176.300 0.037 0.000 0.992 272 D CA 2.410 56.435 54.000 0.042 0.000 0.833 272 D CB -0.198 40.614 40.800 0.020 0.000 0.954 272 D HN 0.691 nan 8.370 nan 0.000 0.455 273 T N -1.675 112.899 114.554 0.034 0.000 3.148 273 T HA 0.064 4.414 4.350 -0.000 0.000 0.253 273 T C 0.777 175.503 174.700 0.044 0.000 1.134 273 T CA -0.203 61.918 62.100 0.034 0.000 1.051 273 T CB 0.010 68.893 68.868 0.026 0.000 0.959 273 T HN -0.110 nan 8.240 nan 0.000 0.525 274 I N 3.146 123.748 120.570 0.053 0.000 2.297 274 I HA 0.403 4.573 4.170 -0.000 0.000 0.291 274 I C 0.208 176.369 176.117 0.073 0.000 1.033 274 I CA -0.599 60.737 61.300 0.060 0.000 1.253 274 I CB 0.787 38.821 38.000 0.057 0.000 1.396 274 I HN 0.217 nan 8.210 nan 0.000 0.476 275 N N 4.107 122.857 118.700 0.083 0.000 2.159 275 N HA 0.049 4.789 4.740 -0.000 0.000 0.217 275 N C -0.134 175.440 175.510 0.106 0.000 1.223 275 N CA 0.096 53.200 53.050 0.091 0.000 0.896 275 N CB 1.128 39.674 38.487 0.098 0.000 1.064 275 N HN 0.565 nan 8.380 nan 0.000 0.518 276 H N 0.141 119.197 119.070 -0.023 0.000 3.029 276 H HA 0.238 4.794 4.556 -0.000 0.000 0.358 276 H C -2.191 173.078 175.328 -0.098 0.000 1.129 276 H CA -1.138 54.868 56.048 -0.069 0.000 1.230 276 H CB 2.847 32.572 29.762 -0.063 0.000 1.827 276 H HN -0.258 nan 8.280 nan 0.000 0.530 277 P HA -0.144 nan 4.420 nan 0.000 0.217 277 P C 1.074 178.400 177.300 0.043 0.000 1.151 277 P CA 2.238 65.275 63.100 -0.105 0.000 0.849 277 P CB 0.125 31.560 31.700 -0.441 0.000 0.787 278 A N -0.500 122.462 122.820 0.238 0.000 2.067 278 A HA -0.216 4.104 4.320 -0.000 0.000 0.219 278 A C 2.074 179.656 177.584 -0.003 0.000 1.158 278 A CA 1.214 53.280 52.037 0.048 0.000 0.661 278 A CB -1.052 17.902 19.000 -0.075 0.000 0.801 278 A HN 0.257 nan 8.150 nan 0.000 0.452 279 Q N -0.834 118.979 119.800 0.021 0.000 2.369 279 Q HA 0.093 4.433 4.340 -0.000 0.000 0.206 279 Q C 1.263 177.272 176.000 0.014 0.000 0.963 279 Q CA 0.755 56.560 55.803 0.004 0.000 0.894 279 Q CB -0.064 28.686 28.738 0.021 0.000 0.965 279 Q HN 0.657 nan 8.270 nan 0.000 0.475 280 L N -1.340 119.895 121.223 0.020 0.000 2.781 280 L HA 0.256 4.596 4.340 -0.000 0.000 0.245 280 L C 2.054 178.939 176.870 0.024 0.000 1.118 280 L CA 0.085 54.940 54.840 0.024 0.000 0.918 280 L CB -0.025 42.050 42.059 0.027 0.000 1.246 280 L HN 0.073 nan 8.230 nan 0.000 0.526 281 A N 1.159 123.986 122.820 0.012 0.000 1.917 281 A HA -0.237 4.083 4.320 -0.000 0.000 0.219 281 A C 2.107 179.702 177.584 0.019 0.000 1.182 281 A CA 1.798 53.842 52.037 0.011 0.000 0.633 281 A CB -0.278 18.718 19.000 -0.006 0.000 0.819 281 A HN 0.333 nan 8.150 nan 0.000 0.448 282 K N -0.119 120.288 120.400 0.013 0.000 2.459 282 K HA 0.021 4.341 4.320 -0.000 0.000 0.193 282 K C 0.966 177.584 176.600 0.029 0.000 1.030 282 K CA 0.718 57.014 56.287 0.014 0.000 1.026 282 K CB -0.175 32.326 32.500 0.002 0.000 0.809 282 K HN 0.734 nan 8.250 nan 0.000 0.504 283 T N -1.957 112.621 114.554 0.041 0.000 2.810 283 T HA 0.065 4.415 4.350 -0.000 0.000 0.277 283 T C 1.319 176.073 174.700 0.090 0.000 0.973 283 T CA -0.359 61.778 62.100 0.061 0.000 0.949 283 T CB 1.467 70.375 68.868 0.066 0.000 1.075 283 T HN 0.040 nan 8.240 nan 0.000 0.537 284 S N -0.388 115.391 115.700 0.133 0.000 2.548 284 S HA 0.141 4.611 4.470 -0.000 0.000 0.215 284 S C 1.951 176.689 174.600 0.229 0.000 0.976 284 S CA -0.338 57.982 58.200 0.200 0.000 0.908 284 S CB -0.738 62.619 63.200 0.261 0.000 0.781 284 S HN 0.617 nan 8.310 nan 0.000 0.519 285 L N 1.201 122.526 121.223 0.169 0.000 2.131 285 L HA 0.032 4.372 4.340 -0.000 0.000 0.210 285 L C 1.733 178.645 176.870 0.070 0.000 1.092 285 L CA 0.634 55.530 54.840 0.094 0.000 0.759 285 L CB -1.112 40.988 42.059 0.070 0.000 0.903 285 L HN 0.525 nan 8.230 nan 0.000 0.435 286 A N -0.629 122.262 122.820 0.118 0.000 2.466 286 A HA -0.152 4.168 4.320 -0.000 0.000 0.295 286 A C -2.140 175.504 177.584 0.099 0.000 1.465 286 A CA -0.274 51.870 52.037 0.179 0.000 0.744 286 A CB -2.031 17.188 19.000 0.364 0.000 1.098 286 A HN 0.210 nan 8.150 nan 0.000 0.402 287 P HA 0.355 nan 4.420 nan 0.000 0.272 287 P C 0.198 177.478 177.300 -0.034 0.000 1.230 287 P CA -0.129 62.963 63.100 -0.013 0.000 0.788 287 P CB 0.524 32.224 31.700 -0.000 0.000 0.949 288 I N 2.752 123.273 120.570 -0.083 0.000 2.287 288 I HA 0.209 4.379 4.170 -0.000 0.000 0.290 288 I C 0.128 176.217 176.117 -0.046 0.000 1.069 288 I CA -0.385 60.860 61.300 -0.092 0.000 1.237 288 I CB 0.047 37.946 38.000 -0.169 0.000 1.418 288 I HN 0.147 nan 8.210 nan 0.000 0.481 289 I N 7.677 128.234 120.570 -0.022 0.000 2.308 289 I HA 0.105 4.275 4.170 -0.000 0.000 0.293 289 I C -0.142 176.014 176.117 0.065 0.000 1.078 289 I CA -0.320 60.994 61.300 0.023 0.000 1.292 289 I CB 0.642 38.641 38.000 -0.002 0.000 1.423 289 I HN 0.186 nan 8.210 nan 0.000 0.493 290 V N 7.461 127.418 119.914 0.071 0.000 2.334 290 V HA 0.157 4.277 4.120 -0.000 0.000 0.267 290 V C -0.102 176.092 176.094 0.167 0.000 1.040 290 V CA -0.525 61.812 62.300 0.061 0.000 0.866 290 V CB 0.747 32.589 31.823 0.031 0.000 1.019 290 V HN 0.418 nan 8.190 nan 0.000 0.468 291 F N 6.599 126.521 119.950 -0.046 0.000 2.368 291 F HA 0.434 4.961 4.527 -0.000 0.000 0.362 291 F C 0.249 175.925 175.800 -0.207 0.000 1.137 291 F CA -1.255 56.661 58.000 -0.139 0.000 1.161 291 F CB 0.887 39.603 39.000 -0.473 0.000 1.265 291 F HN 0.266 nan 8.300 nan 0.000 0.530 292 V N 7.380 127.321 119.914 0.045 0.000 2.364 292 V HA 0.030 4.150 4.120 -0.000 0.000 0.252 292 V C 0.426 176.276 176.094 -0.405 0.000 1.075 292 V CA -0.262 61.926 62.300 -0.186 0.000 1.033 292 V CB -0.277 31.506 31.823 -0.066 0.000 1.116 292 V HN 0.587 nan 8.190 nan 0.000 0.488 293 K N 4.761 124.657 120.400 -0.840 0.000 2.263 293 K HA 0.409 4.729 4.320 -0.000 0.000 0.282 293 K C -0.729 175.651 176.600 -0.367 0.000 1.089 293 K CA -0.410 55.313 56.287 -0.940 0.000 0.907 293 K CB 1.157 32.815 32.500 -1.404 0.000 1.148 293 K HN 0.447 nan 8.250 nan 0.000 0.470 294 V N 4.054 123.898 119.914 -0.117 0.000 2.461 294 V HA 0.024 4.144 4.120 -0.000 0.000 0.275 294 V C 0.771 176.921 176.094 0.094 0.000 1.047 294 V CA 0.135 62.426 62.300 -0.014 0.000 0.955 294 V CB 1.499 33.343 31.823 0.035 0.000 0.988 294 V HN 0.954 nan 8.190 nan 0.000 0.471 295 S N 2.882 118.599 115.700 0.028 0.000 2.388 295 S HA 0.008 4.478 4.470 -0.000 0.000 0.223 295 S C 0.921 175.616 174.600 0.158 0.000 1.034 295 S CA 0.476 58.725 58.200 0.082 0.000 0.963 295 S CB 0.181 63.376 63.200 -0.008 0.000 0.827 295 S HN 0.642 nan 8.310 nan 0.000 0.481 296 S N 1.039 116.769 115.700 0.051 0.000 2.451 296 S HA 0.389 4.859 4.470 -0.000 0.000 0.301 296 S C -2.011 172.506 174.600 -0.140 0.000 1.116 296 S CA -1.814 56.394 58.200 0.013 0.000 1.093 296 S CB 1.389 64.584 63.200 -0.009 0.000 1.017 296 S HN -0.029 nan 8.310 nan 0.000 0.482 297 P HA -0.214 nan 4.420 nan 0.000 0.216 297 P C 1.248 178.398 177.300 -0.250 0.000 1.150 297 P CA 1.340 64.173 63.100 -0.446 0.000 0.843 297 P CB 0.049 31.587 31.700 -0.270 0.000 0.787 298 K N -0.515 119.801 120.400 -0.140 0.000 2.044 298 K HA -0.125 4.195 4.320 -0.000 0.000 0.210 298 K C 1.757 178.299 176.600 -0.097 0.000 1.049 298 K CA 1.874 58.103 56.287 -0.096 0.000 0.927 298 K CB -1.586 30.878 32.500 -0.060 0.000 0.713 298 K HN 0.023 nan 8.250 nan 0.000 0.443 299 V N 2.005 121.860 119.914 -0.098 0.000 2.261 299 V HA -0.244 3.876 4.120 -0.000 0.000 0.246 299 V C 2.475 178.510 176.094 -0.099 0.000 1.047 299 V CA 1.627 63.878 62.300 -0.082 0.000 1.015 299 V CB -0.791 30.992 31.823 -0.066 0.000 0.642 299 V HN 0.301 nan 8.190 nan 0.000 0.446 300 L N 0.421 121.553 121.223 -0.152 0.000 1.956 300 L HA -0.273 4.067 4.340 -0.000 0.000 0.216 300 L C 2.533 179.330 176.870 -0.122 0.000 1.073 300 L CA 2.616 57.362 54.840 -0.156 0.000 0.762 300 L CB -1.184 40.695 42.059 -0.301 0.000 0.889 300 L HN 0.438 nan 8.230 nan 0.000 0.433 301 Q N -1.000 118.712 119.800 -0.146 0.000 2.133 301 Q HA -0.332 4.008 4.340 -0.000 0.000 0.208 301 Q C 2.401 178.360 176.000 -0.069 0.000 0.991 301 Q CA 2.295 58.036 55.803 -0.102 0.000 0.867 301 Q CB -0.153 28.524 28.738 -0.102 0.000 0.911 301 Q HN 0.445 nan 8.270 nan 0.000 0.417 302 R N 0.174 120.635 120.500 -0.066 0.000 2.070 302 R HA -0.100 4.240 4.340 -0.000 0.000 0.233 302 R C 2.219 178.497 176.300 -0.037 0.000 1.137 302 R CA 1.583 57.655 56.100 -0.047 0.000 0.945 302 R CB -0.686 29.587 30.300 -0.046 0.000 0.845 302 R HN 0.363 nan 8.270 nan 0.000 0.430 303 L N 0.069 121.268 121.223 -0.040 0.000 2.089 303 L HA -0.244 4.096 4.340 -0.000 0.000 0.213 303 L C 2.246 179.106 176.870 -0.016 0.000 1.079 303 L CA 1.483 56.306 54.840 -0.027 0.000 0.758 303 L CB -0.391 41.650 42.059 -0.030 0.000 0.891 303 L HN 0.299 nan 8.230 nan 0.000 0.433 304 I N -1.217 119.341 120.570 -0.021 0.000 2.252 304 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 304 I C 2.725 178.839 176.117 -0.005 0.000 1.102 304 I CA 0.980 62.275 61.300 -0.008 0.000 1.385 304 I CB -0.379 37.608 38.000 -0.021 0.000 1.064 304 I HN 0.191 nan 8.210 nan 0.000 0.414 305 R N 0.915 121.405 120.500 -0.017 0.000 2.091 305 R HA -0.144 4.196 4.340 -0.000 0.000 0.238 305 R C 2.438 178.735 176.300 -0.006 0.000 1.136 305 R CA 1.851 57.943 56.100 -0.014 0.000 0.959 305 R CB -0.201 30.087 30.300 -0.021 0.000 0.856 305 R HN 0.302 nan 8.270 nan 0.000 0.437 306 S N 0.522 116.217 115.700 -0.007 0.000 2.461 306 S HA -0.120 4.350 4.470 -0.000 0.000 0.246 306 S C 1.464 176.068 174.600 0.006 0.000 1.007 306 S CA 1.046 59.245 58.200 -0.003 0.000 0.976 306 S CB -0.151 63.045 63.200 -0.007 0.000 0.763 306 S HN 0.264 nan 8.310 nan 0.000 0.508 307 R N 0.863 121.371 120.500 0.013 0.000 2.254 307 R HA 0.379 4.719 4.340 -0.000 0.000 0.195 307 R C 1.275 177.594 176.300 0.031 0.000 0.957 307 R CA 0.621 56.737 56.100 0.027 0.000 1.024 307 R CB -0.636 29.691 30.300 0.044 0.000 0.952 307 R HN 0.451 nan 8.270 nan 0.000 0.484 308 G N 0.311 109.124 108.800 0.021 0.000 2.355 308 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.619 308 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.619 308 G C -0.009 174.899 174.900 0.013 0.000 1.337 308 G CA -0.536 44.576 45.100 0.020 0.000 0.993 308 G HN -0.065 nan 8.290 nan 0.000 0.599 309 K N -0.231 120.172 120.400 0.006 0.000 2.155 309 K HA 0.014 4.334 4.320 -0.000 0.000 0.203 309 K C 2.737 179.328 176.600 -0.016 0.000 1.052 309 K CA 1.498 57.779 56.287 -0.010 0.000 0.948 309 K CB -0.246 32.246 32.500 -0.013 0.000 0.728 309 K HN 0.323 nan 8.250 nan 0.000 0.448 310 S N 1.527 117.235 115.700 0.014 0.000 2.356 310 S HA -0.131 4.339 4.470 -0.000 0.000 0.223 310 S C 1.897 176.545 174.600 0.081 0.000 1.032 310 S CA 1.125 59.346 58.200 0.035 0.000 1.005 310 S CB -0.112 63.145 63.200 0.094 0.000 0.867 310 S HN 0.270 nan 8.310 nan 0.000 0.449 311 Q N 0.179 120.055 119.800 0.127 0.000 2.170 311 Q HA 0.034 4.374 4.340 -0.000 0.000 0.203 311 Q C 2.041 178.069 176.000 0.047 0.000 0.976 311 Q CA 0.905 56.810 55.803 0.170 0.000 0.858 311 Q CB -0.462 28.354 28.738 0.129 0.000 0.907 311 Q HN 0.421 nan 8.270 nan 0.000 0.433 312 M N 0.839 120.433 119.600 -0.009 0.000 2.229 312 M HA -0.081 4.399 4.480 -0.000 0.000 0.264 312 M C 1.609 177.841 176.300 -0.112 0.000 1.063 312 M CA 1.460 56.730 55.300 -0.051 0.000 1.114 312 M CB -0.030 32.545 32.600 -0.042 0.000 1.387 312 M HN -0.021 nan 8.290 nan 0.000 0.420 313 K N -0.957 119.329 120.400 -0.190 0.000 2.152 313 K HA -0.150 4.170 4.320 -0.000 0.000 0.206 313 K C 0.894 177.260 176.600 -0.390 0.000 1.048 313 K CA 1.040 57.139 56.287 -0.315 0.000 0.933 313 K CB -0.369 31.858 32.500 -0.455 0.000 0.721 313 K HN 0.488 nan 8.250 nan 0.000 0.447 314 H N 0.317 119.296 119.070 -0.152 0.000 2.610 314 H HA 0.032 4.588 4.556 0.000 0.000 0.302 314 H C 1.437 176.602 175.328 -0.272 0.000 1.063 314 H CA -0.002 55.873 56.048 -0.289 0.000 1.159 314 H CB 0.097 29.470 29.762 -0.648 0.000 1.427 314 H HN 0.079 nan 8.280 nan 0.000 0.553 315 L N 0.755 121.915 121.223 -0.105 0.000 2.017 315 L HA -0.145 4.194 4.340 -0.000 0.000 0.208 315 L C 2.079 178.912 176.870 -0.062 0.000 1.073 315 L CA 1.670 56.462 54.840 -0.081 0.000 0.745 315 L CB -0.591 41.427 42.059 -0.068 0.000 0.894 315 L HN 0.095 nan 8.230 nan 0.000 0.432 316 T N -0.469 114.054 114.554 -0.051 0.000 2.635 316 T HA -0.224 4.126 4.350 -0.000 0.000 0.267 316 T C 1.913 176.605 174.700 -0.013 0.000 1.040 316 T CA 2.333 64.418 62.100 -0.025 0.000 1.156 316 T CB -0.782 68.076 68.868 -0.018 0.000 0.863 316 T HN 0.421 nan 8.240 nan 0.000 0.430 317 V N 0.400 120.297 119.914 -0.027 0.000 2.594 317 V HA -0.162 3.958 4.120 -0.000 0.000 0.253 317 V C 2.124 178.215 176.094 -0.004 0.000 1.069 317 V CA 1.459 63.753 62.300 -0.011 0.000 1.082 317 V CB -1.010 30.801 31.823 -0.019 0.000 0.680 317 V HN 0.443 nan 8.190 nan 0.000 0.469 318 Q N -0.826 118.947 119.800 -0.045 0.000 2.245 318 Q HA 0.027 4.367 4.340 -0.000 0.000 0.201 318 Q C 2.280 178.320 176.000 0.066 0.000 0.955 318 Q CA 1.366 57.171 55.803 0.004 0.000 0.870 318 Q CB -0.123 28.591 28.738 -0.040 0.000 0.945 318 Q HN 0.534 nan 8.270 nan 0.000 0.461 319 M N -0.224 119.402 119.600 0.045 0.000 2.160 319 M HA -0.053 4.427 4.480 -0.000 0.000 0.264 319 M C 2.116 178.507 176.300 0.152 0.000 1.073 319 M CA 1.445 56.796 55.300 0.086 0.000 1.142 319 M CB -0.707 31.911 32.600 0.029 0.000 1.358 319 M HN 0.304 nan 8.290 nan 0.000 0.422 320 M N -0.015 119.644 119.600 0.098 0.000 2.149 320 M HA -0.176 4.304 4.480 -0.000 0.000 0.261 320 M C 2.333 178.702 176.300 0.115 0.000 1.064 320 M CA 1.815 57.172 55.300 0.095 0.000 1.102 320 M CB -0.792 31.846 32.600 0.063 0.000 1.369 320 M HN 0.309 nan 8.290 nan 0.000 0.408 321 A N -0.325 122.569 122.820 0.124 0.000 1.877 321 A HA -0.220 4.100 4.320 -0.000 0.000 0.216 321 A C 2.025 179.699 177.584 0.150 0.000 1.186 321 A CA 1.545 53.661 52.037 0.131 0.000 0.620 321 A CB -1.061 18.018 19.000 0.132 0.000 0.822 321 A HN 0.608 nan 8.150 nan 0.000 0.443 322 Y N 0.925 121.263 120.300 0.063 0.000 2.163 322 Y HA -0.201 4.349 4.550 0.000 0.000 0.288 322 Y C 2.032 177.973 175.900 0.070 0.000 1.136 322 Y CA 1.875 60.019 58.100 0.073 0.000 1.147 322 Y CB -0.202 38.294 38.460 0.059 0.000 0.987 322 Y HN 0.333 nan 8.280 nan 0.000 0.509 323 D N 0.639 121.164 120.400 0.208 0.000 2.127 323 D HA -0.229 4.411 4.640 -0.000 0.000 0.190 323 D C 1.980 178.278 176.300 -0.002 0.000 1.000 323 D CA 2.102 56.162 54.000 0.100 0.000 0.839 323 D CB -0.217 40.664 40.800 0.134 0.000 0.955 323 D HN 0.453 nan 8.370 nan 0.000 0.446 324 K N 0.311 120.738 120.400 0.046 0.000 2.032 324 K HA -0.103 4.217 4.320 -0.000 0.000 0.209 324 K C 2.461 179.065 176.600 0.007 0.000 1.048 324 K CA 0.694 57.034 56.287 0.087 0.000 0.927 324 K CB -0.243 32.370 32.500 0.190 0.000 0.712 324 K HN 0.159 nan 8.250 nan 0.000 0.441 325 L N 0.660 121.809 121.223 -0.123 0.000 2.046 325 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 325 L C 2.347 179.058 176.870 -0.265 0.000 1.077 325 L CA 0.841 55.484 54.840 -0.329 0.000 0.747 325 L CB -0.402 41.375 42.059 -0.471 0.000 0.896 325 L HN -0.000 nan 8.230 nan 0.000 0.432 326 V N -0.506 119.245 119.914 -0.271 0.000 2.626 326 V HA -0.242 3.878 4.120 -0.000 0.000 0.252 326 V C 2.101 178.155 176.094 -0.067 0.000 1.067 326 V CA 1.424 63.597 62.300 -0.211 0.000 1.081 326 V CB -0.424 31.128 31.823 -0.452 0.000 0.686 326 V HN 0.528 nan 8.190 nan 0.000 0.468 327 Q N -1.473 118.304 119.800 -0.039 0.000 2.403 327 Q HA 0.061 4.401 4.340 -0.000 0.000 0.203 327 Q C 0.682 176.710 176.000 0.047 0.000 0.932 327 Q CA -0.023 55.791 55.803 0.018 0.000 0.945 327 Q CB 0.123 28.879 28.738 0.031 0.000 1.045 327 Q HN 0.560 nan 8.270 nan 0.000 0.511 328 C N 2.054 121.391 119.300 0.063 0.000 2.539 328 C HA 0.337 4.797 4.460 -0.000 0.000 0.392 328 C C -1.748 173.332 174.990 0.150 0.000 1.269 328 C CA -1.494 57.569 59.018 0.074 0.000 2.250 328 C CB 0.254 27.978 27.740 -0.027 0.000 2.584 328 C HN 0.254 nan 8.230 nan 0.000 0.589 329 P HA 0.172 nan 4.420 nan 0.000 0.271 329 P C -2.033 175.385 177.300 0.196 0.000 1.233 329 P CA -0.689 62.472 63.100 0.101 0.000 0.789 329 P CB 0.125 31.851 31.700 0.044 0.000 0.951 330 P HA -0.173 nan 4.420 nan 0.000 0.217 330 P C 1.087 178.536 177.300 0.248 0.000 1.150 330 P CA 1.475 64.730 63.100 0.258 0.000 0.832 330 P CB -0.128 31.662 31.700 0.149 0.000 0.787 331 E N -0.122 120.150 120.200 0.120 0.000 2.065 331 E HA -0.216 4.134 4.350 -0.000 0.000 0.201 331 E C 1.973 178.566 176.600 -0.012 0.000 1.016 331 E CA 1.659 58.097 56.400 0.065 0.000 0.818 331 E CB -1.170 28.550 29.700 0.033 0.000 0.749 331 E HN 0.160 nan 8.360 nan 0.000 0.453 332 S N 0.350 115.954 115.700 -0.160 0.000 2.443 332 S HA -0.184 4.286 4.470 -0.000 0.000 0.246 332 S C 0.438 174.619 174.600 -0.698 0.000 1.058 332 S CA 1.212 59.108 58.200 -0.506 0.000 1.028 332 S CB -0.372 62.321 63.200 -0.846 0.000 0.821 332 S HN 0.143 nan 8.310 nan 0.000 0.484 333 F N 0.496 120.424 119.950 -0.037 0.000 2.507 333 F HA 0.447 4.974 4.527 -0.000 0.000 0.327 333 F C 1.068 176.854 175.800 -0.023 0.000 1.068 333 F CA -1.381 56.601 58.000 -0.030 0.000 0.965 333 F CB 0.864 39.879 39.000 0.025 0.000 1.192 333 F HN -0.223 nan 8.300 nan 0.000 0.476 334 D N 0.418 120.879 120.400 0.101 0.000 2.259 334 D HA 0.092 4.732 4.640 -0.000 0.000 0.216 334 D C -0.031 176.178 176.300 -0.151 0.000 0.961 334 D CA 1.339 55.325 54.000 -0.022 0.000 0.878 334 D CB 0.608 41.352 40.800 -0.093 0.000 1.009 334 D HN 0.091 nan 8.370 nan 0.000 0.490 335 V N 1.806 121.615 119.914 -0.174 0.000 2.588 335 V HA 0.371 4.491 4.120 -0.000 0.000 0.304 335 V C -0.288 175.728 176.094 -0.129 0.000 1.042 335 V CA -0.639 61.517 62.300 -0.240 0.000 0.877 335 V CB 2.635 34.220 31.823 -0.396 0.000 0.996 335 V HN -0.049 nan 8.190 nan 0.000 0.425 336 I N 5.541 125.992 120.570 -0.199 0.000 2.405 336 I HA 0.359 4.529 4.170 -0.000 0.000 0.280 336 I C -0.379 175.458 176.117 -0.467 0.000 1.027 336 I CA -0.380 60.743 61.300 -0.295 0.000 1.161 336 I CB 1.383 39.241 38.000 -0.237 0.000 1.300 336 I HN 0.373 nan 8.210 nan 0.000 0.463 337 L N 6.000 126.931 121.223 -0.488 0.000 2.454 337 L HA 0.149 4.489 4.340 -0.000 0.000 0.284 337 L C 0.825 177.457 176.870 -0.397 0.000 1.139 337 L CA -0.046 54.511 54.840 -0.472 0.000 0.911 337 L CB 0.113 41.969 42.059 -0.337 0.000 1.262 337 L HN 0.605 nan 8.230 nan 0.000 0.453 338 D N 1.333 121.545 120.400 -0.313 0.000 2.213 338 D HA -0.061 4.579 4.640 -0.000 0.000 0.205 338 D C 0.772 176.980 176.300 -0.154 0.000 0.961 338 D CA 0.431 54.292 54.000 -0.230 0.000 0.853 338 D CB 0.396 41.103 40.800 -0.155 0.000 0.967 338 D HN 0.566 nan 8.370 nan 0.000 0.496 339 E N 1.802 121.933 120.200 -0.114 0.000 2.565 339 E HA -0.145 4.205 4.350 -0.000 0.000 0.268 339 E C 0.393 176.940 176.600 -0.089 0.000 1.000 339 E CA 0.394 56.748 56.400 -0.077 0.000 0.964 339 E CB 0.002 29.668 29.700 -0.056 0.000 0.955 339 E HN 0.257 nan 8.360 nan 0.000 0.459 340 N N 0.720 119.379 118.700 -0.067 0.000 2.230 340 N HA -0.052 4.688 4.740 -0.000 0.000 0.202 340 N C -0.323 175.152 175.510 -0.058 0.000 1.119 340 N CA -0.050 52.962 53.050 -0.063 0.000 0.851 340 N CB 0.664 39.121 38.487 -0.050 0.000 0.990 340 N HN 0.363 nan 8.380 nan 0.000 0.497 341 Q N -0.060 119.703 119.800 -0.061 0.000 2.372 341 Q HA 0.209 4.549 4.340 -0.000 0.000 0.273 341 Q C -0.005 175.948 176.000 -0.079 0.000 1.078 341 Q CA -0.838 54.929 55.803 -0.060 0.000 0.806 341 Q CB 2.514 31.223 28.738 -0.048 0.000 1.332 341 Q HN 0.045 nan 8.270 nan 0.000 0.435 342 L N 2.710 123.884 121.223 -0.082 0.000 1.951 342 L HA -0.267 4.073 4.340 -0.000 0.000 0.222 342 L C 1.419 178.189 176.870 -0.167 0.000 1.078 342 L CA 2.370 57.143 54.840 -0.113 0.000 0.778 342 L CB -0.460 41.546 42.059 -0.087 0.000 0.893 342 L HN 0.733 nan 8.230 nan 0.000 0.436 343 D N -0.374 119.937 120.400 -0.148 0.000 2.172 343 D HA -0.224 4.416 4.640 -0.000 0.000 0.196 343 D C 1.818 178.019 176.300 -0.166 0.000 0.999 343 D CA 1.652 55.542 54.000 -0.183 0.000 0.856 343 D CB -0.376 40.366 40.800 -0.096 0.000 0.934 343 D HN 0.536 nan 8.370 nan 0.000 0.453 344 D N -0.030 120.308 120.400 -0.103 0.000 2.269 344 D HA -0.008 4.632 4.640 -0.000 0.000 0.208 344 D C 1.923 178.198 176.300 -0.042 0.000 0.963 344 D CA 0.683 54.649 54.000 -0.056 0.000 0.864 344 D CB 0.241 41.020 40.800 -0.034 0.000 0.936 344 D HN 0.159 nan 8.370 nan 0.000 0.505 345 A N 0.245 123.004 122.820 -0.101 0.000 1.903 345 A HA -0.082 4.238 4.320 -0.000 0.000 0.213 345 A C 2.493 179.999 177.584 -0.130 0.000 1.185 345 A CA 0.519 52.496 52.037 -0.100 0.000 0.628 345 A CB -0.690 18.227 19.000 -0.137 0.000 0.830 345 A HN 0.277 nan 8.150 nan 0.000 0.446 346 C N -0.097 118.993 119.300 -0.349 0.000 2.413 346 C HA -0.078 4.382 4.460 -0.000 0.000 0.276 346 C C 2.635 177.415 174.990 -0.350 0.000 1.248 346 C CA 1.224 59.771 59.018 -0.784 0.000 1.742 346 C CB -0.947 25.599 27.740 -1.990 0.000 2.017 346 C HN 0.571 nan 8.230 nan 0.000 0.481 347 E N -0.310 119.790 120.200 -0.167 0.000 2.152 347 E HA -0.133 4.217 4.350 -0.000 0.000 0.192 347 E C 1.939 178.642 176.600 0.170 0.000 0.983 347 E CA 0.796 57.246 56.400 0.084 0.000 0.818 347 E CB -0.682 29.040 29.700 0.037 0.000 0.758 347 E HN 0.701 nan 8.360 nan 0.000 0.467 348 H N 0.809 119.901 119.070 0.035 0.000 2.387 348 H HA -0.076 4.480 4.556 -0.000 0.000 0.299 348 H C 2.100 177.513 175.328 0.141 0.000 1.090 348 H CA 1.148 57.236 56.048 0.066 0.000 1.332 348 H CB -0.100 29.666 29.762 0.007 0.000 1.386 348 H HN 0.150 nan 8.280 nan 0.000 0.516 349 L N 0.697 122.135 121.223 0.358 0.000 1.993 349 L HA 0.050 4.390 4.340 -0.000 0.000 0.206 349 L C 2.781 179.928 176.870 0.461 0.000 1.074 349 L CA 2.172 57.224 54.840 0.353 0.000 0.746 349 L CB -1.290 40.940 42.059 0.284 0.000 0.896 349 L HN 0.209 nan 8.230 nan 0.000 0.435 350 A N -0.372 122.795 122.820 0.577 0.000 1.971 350 A HA -0.367 3.953 4.320 -0.000 0.000 0.222 350 A C 2.275 180.168 177.584 0.513 0.000 1.182 350 A CA 2.388 54.840 52.037 0.693 0.000 0.649 350 A CB -1.023 18.354 19.000 0.628 0.000 0.818 350 A HN 0.758 nan 8.150 nan 0.000 0.458 351 E N -2.129 118.286 120.200 0.359 0.000 2.107 351 E HA -0.220 4.130 4.350 -0.000 0.000 0.191 351 E C 1.881 178.640 176.600 0.265 0.000 0.982 351 E CA 1.169 57.719 56.400 0.250 0.000 0.809 351 E CB -0.427 29.367 29.700 0.157 0.000 0.756 351 E HN 0.716 nan 8.360 nan 0.000 0.459 352 Y N 1.382 121.809 120.300 0.210 0.000 2.200 352 Y HA -0.104 4.446 4.550 0.000 0.000 0.290 352 Y C 1.902 177.925 175.900 0.205 0.000 1.137 352 Y CA 1.580 59.793 58.100 0.188 0.000 1.163 352 Y CB -0.016 38.559 38.460 0.192 0.000 0.988 352 Y HN 0.027 nan 8.280 nan 0.000 0.518 353 L N -0.195 121.228 121.223 0.334 0.000 2.093 353 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 353 L C 2.322 179.356 176.870 0.272 0.000 1.085 353 L CA 1.555 56.530 54.840 0.225 0.000 0.755 353 L CB -0.558 41.518 42.059 0.028 0.000 0.904 353 L HN 0.173 nan 8.230 nan 0.000 0.435 354 E N 0.219 120.622 120.200 0.338 0.000 2.110 354 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 354 E C 2.094 178.828 176.600 0.224 0.000 0.988 354 E CA 0.995 57.580 56.400 0.310 0.000 0.804 354 E CB -0.040 29.789 29.700 0.215 0.000 0.745 354 E HN 0.219 nan 8.360 nan 0.000 0.458 355 V N 0.097 120.081 119.914 0.118 0.000 2.548 355 V HA -0.209 3.911 4.120 -0.000 0.000 0.249 355 V C 1.950 178.055 176.094 0.018 0.000 1.055 355 V CA 1.741 64.058 62.300 0.029 0.000 1.065 355 V CB -0.641 31.140 31.823 -0.070 0.000 0.681 355 V HN 0.356 nan 8.190 nan 0.000 0.462 356 Y N -0.362 119.869 120.300 -0.114 0.000 2.263 356 Y HA -0.199 4.351 4.550 0.000 0.000 0.292 356 Y C 2.358 178.285 175.900 0.046 0.000 1.130 356 Y CA 1.372 59.410 58.100 -0.104 0.000 1.179 356 Y CB -0.257 38.130 38.460 -0.122 0.000 0.998 356 Y HN 0.357 nan 8.280 nan 0.000 0.532 357 W N 2.740 124.041 121.300 0.001 0.000 2.358 357 W HA -0.217 4.443 4.660 -0.000 0.000 0.303 357 W C 2.058 178.581 176.519 0.007 0.000 1.208 357 W CA 2.394 59.755 57.345 0.026 0.000 1.274 357 W CB -0.238 29.241 29.460 0.032 0.000 1.138 357 W HN 0.247 nan 8.180 nan 0.000 0.515 358 R N 0.590 121.164 120.500 0.123 0.000 2.299 358 R HA 0.128 4.468 4.340 -0.000 0.000 0.197 358 R C 1.631 177.859 176.300 -0.120 0.000 0.971 358 R CA 1.132 57.227 56.100 -0.007 0.000 1.030 358 R CB -0.512 29.813 30.300 0.043 0.000 0.932 358 R HN 0.013 nan 8.270 nan 0.000 0.477 359 A N 0.959 123.671 122.820 -0.179 0.000 2.169 359 A HA 0.023 4.343 4.320 -0.000 0.000 0.210 359 A C 1.577 178.951 177.584 -0.350 0.000 1.168 359 A CA 0.775 52.678 52.037 -0.223 0.000 0.813 359 A CB 0.184 19.058 19.000 -0.209 0.000 0.861 359 A HN 0.478 nan 8.150 nan 0.000 0.481 360 T N -3.719 110.549 114.554 -0.476 0.000 3.182 360 T HA 0.290 4.640 4.350 -0.000 0.000 0.277 360 T C -0.136 174.157 174.700 -0.678 0.000 1.013 360 T CA -0.224 61.535 62.100 -0.569 0.000 0.900 360 T CB -0.308 68.102 68.868 -0.763 0.000 1.098 360 T HN 0.344 nan 8.240 nan 0.000 0.543 361 H N 0.851 119.648 119.070 -0.454 0.000 3.092 361 H HA 0.470 5.026 4.556 -0.000 0.000 0.308 361 H C -0.464 174.709 175.328 -0.259 0.000 1.047 361 H CA -0.314 55.469 56.048 -0.441 0.000 1.466 361 H CB 1.152 30.460 29.762 -0.757 0.000 1.597 361 H HN 0.220 nan 8.280 nan 0.000 0.512 362 H N 2.046 121.057 119.070 -0.098 0.000 5.266 362 H HA 0.367 4.923 4.556 0.000 0.000 0.088 362 H C -2.124 173.167 175.328 -0.062 0.000 1.313 362 H CA 1.791 57.806 56.048 -0.055 0.000 0.628 362 H CB 0.492 30.223 29.762 -0.052 0.000 1.527 362 H HN 0.652 nan 8.280 nan 0.000 0.088 363 P HA 0.000 nan 4.420 nan 0.000 0.216 363 P CA 0.000 nan 63.100 nan 0.000 0.800 363 P CB 0.000 nan 31.700 nan 0.000 0.726