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 1m0u_1_A DATA FIRST_RESID 47 DATA SEQUENCE KHSYTLFYFN VKALAEPLRY LFAYGNQEYE DVRVTRDEWP ALKPTMPMGQ DATA SEQUENCE MPVLEVDGKR VHQSISMARF LAKTVGLCGA TPWEDLQIDI VVDTINDFRL DATA SEQUENCE KIAVVSYEPE DEIKEKKLVT LNAEVIPFYL EKLEQTVKDN DGHLALGKLT DATA SEQUENCE WADVYFAGIT DYMNYMVKRD LLEPYPALRG VVDAVNALEP IKAWIEKRPV DATA SEQUENCE TEV 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 47 K HA 0.000 nan 4.320 nan 0.000 0.191 47 K C 0.000 176.485 176.600 -0.191 0.000 0.988 47 K CA 0.000 56.227 56.287 -0.101 0.000 0.838 47 K CB 0.000 32.399 32.500 -0.168 0.000 1.064 48 H N 1.754 120.848 119.070 0.039 0.000 2.562 48 H HA 0.340 4.896 4.556 0.000 0.000 0.352 48 H C -0.572 174.682 175.328 -0.123 0.000 1.125 48 H CA -0.004 55.999 56.048 -0.076 0.000 1.379 48 H CB 1.787 31.468 29.762 -0.135 0.000 1.464 48 H HN 0.070 nan 8.280 nan 0.000 0.563 49 S N 2.907 118.546 115.700 -0.100 0.000 2.422 49 S HA 0.282 4.752 4.470 0.000 0.000 0.308 49 S C -0.756 173.734 174.600 -0.183 0.000 1.097 49 S CA -0.597 57.561 58.200 -0.070 0.000 1.099 49 S CB 0.033 63.214 63.200 -0.031 0.000 0.976 49 S HN 0.348 nan 8.310 nan 0.000 0.471 50 Y N 1.337 121.675 120.300 0.063 0.000 2.335 50 Y HA 0.450 5.000 4.550 0.000 0.000 0.338 50 Y C 0.715 176.604 175.900 -0.019 0.000 0.977 50 Y CA -0.679 57.458 58.100 0.061 0.000 1.114 50 Y CB 1.668 40.150 38.460 0.038 0.000 1.182 50 Y HN 0.383 nan 8.280 nan 0.000 0.463 51 T N 4.976 119.613 114.554 0.138 0.000 2.812 51 T HA 0.433 4.783 4.350 0.000 0.000 0.282 51 T C -1.361 173.337 174.700 -0.003 0.000 0.990 51 T CA -0.572 61.509 62.100 -0.032 0.000 0.960 51 T CB 1.021 69.803 68.868 -0.143 0.000 0.948 51 T HN 0.379 nan 8.240 nan 0.000 0.438 52 L N 4.103 125.309 121.223 -0.029 0.000 2.296 52 L HA 0.689 5.029 4.340 0.000 0.000 0.286 52 L C -1.580 175.198 176.870 -0.152 0.000 1.023 52 L CA -0.492 54.386 54.840 0.063 0.000 0.812 52 L CB 0.243 42.444 42.059 0.237 0.000 1.223 52 L HN 0.528 nan 8.230 nan 0.000 0.421 53 F N 6.157 126.179 119.950 0.120 0.000 2.404 53 F HA 0.557 5.084 4.527 0.000 0.000 0.354 53 F C -0.388 175.459 175.800 0.078 0.000 1.122 53 F CA -0.043 58.000 58.000 0.071 0.000 1.080 53 F CB 1.157 40.184 39.000 0.045 0.000 1.131 53 F HN 0.467 nan 8.300 nan 0.000 0.471 54 Y N 2.415 122.694 120.300 -0.035 0.000 2.764 54 Y HA 0.502 5.052 4.550 0.000 0.000 0.331 54 Y C -1.204 174.497 175.900 -0.332 0.000 1.280 54 Y CA -2.423 55.522 58.100 -0.258 0.000 1.065 54 Y CB 0.851 39.253 38.460 -0.096 0.000 1.319 54 Y HN 0.321 nan 8.280 nan 0.000 0.453 55 F N 1.237 120.716 119.950 -0.786 0.000 2.426 55 F HA 0.161 4.688 4.527 0.000 0.000 0.309 55 F C 1.234 176.858 175.800 -0.295 0.000 1.246 55 F CA -0.095 57.554 58.000 -0.586 0.000 1.229 55 F CB 0.178 38.699 39.000 -0.799 0.000 1.255 55 F HN 0.424 nan 8.300 nan 0.000 0.558 56 N N 1.090 119.807 118.700 0.028 0.000 3.210 56 N HA 0.224 4.964 4.740 0.000 0.000 0.314 56 N C -1.203 174.311 175.510 0.008 0.000 1.291 56 N CA -0.058 53.011 53.050 0.031 0.000 1.202 56 N CB -0.594 37.910 38.487 0.029 0.000 1.475 56 N HN 0.476 nan 8.380 nan 0.000 0.554 57 V N -2.512 117.416 119.914 0.023 0.000 3.202 57 V HA 0.528 4.648 4.120 0.000 0.000 0.306 57 V C 0.819 176.982 176.094 0.115 0.000 1.283 57 V CA -0.939 61.364 62.300 0.005 0.000 1.065 57 V CB 1.647 33.405 31.823 -0.108 0.000 1.079 57 V HN -0.016 nan 8.190 nan 0.000 0.448 58 K N 1.087 121.515 120.400 0.047 0.000 1.992 58 K HA 0.414 4.735 4.320 0.000 0.000 0.210 58 K C 1.645 178.241 176.600 -0.007 0.000 1.036 58 K CA 1.305 57.627 56.287 0.059 0.000 0.946 58 K CB -0.666 31.845 32.500 0.017 0.000 0.742 58 K HN 1.371 nan 8.250 nan 0.000 0.442 59 A N 1.310 124.001 122.820 -0.216 0.000 5.393 59 A HA -0.327 3.993 4.320 0.000 0.000 0.342 59 A C 1.484 178.813 177.584 -0.425 0.000 1.698 59 A CA 2.068 53.711 52.037 -0.657 0.000 0.727 59 A CB -1.637 16.891 19.000 -0.785 0.000 1.446 59 A HN 0.326 nan 8.150 nan 0.000 0.408 60 L N -0.991 120.006 121.223 -0.376 0.000 2.291 60 L HA 0.027 4.367 4.340 0.000 0.000 0.214 60 L C 2.834 179.446 176.870 -0.431 0.000 1.120 60 L CA 1.298 55.958 54.840 -0.301 0.000 0.799 60 L CB -0.594 41.360 42.059 -0.176 0.000 0.925 60 L HN 0.815 nan 8.230 nan 0.000 0.446 61 A N -0.650 121.769 122.820 -0.667 0.000 2.132 61 A HA -0.097 4.223 4.320 0.000 0.000 0.213 61 A C 2.065 179.514 177.584 -0.225 0.000 1.154 61 A CA 0.548 52.287 52.037 -0.497 0.000 0.753 61 A CB -0.068 18.579 19.000 -0.589 0.000 0.826 61 A HN 0.264 nan 8.150 nan 0.000 0.469 62 E N 0.862 120.948 120.200 -0.191 0.000 2.118 62 E HA -0.119 4.231 4.350 0.000 0.000 0.195 62 E C -0.837 175.580 176.600 -0.306 0.000 0.992 62 E CA 1.912 58.227 56.400 -0.141 0.000 0.804 62 E CB -0.901 28.712 29.700 -0.144 0.000 0.741 62 E HN 0.426 nan 8.360 nan 0.000 0.458 63 P HA -0.162 nan 4.420 nan 0.000 0.216 63 P C 1.093 178.289 177.300 -0.173 0.000 1.150 63 P CA 1.266 64.143 63.100 -0.373 0.000 0.837 63 P CB -0.060 31.357 31.700 -0.471 0.000 0.786 64 L N -1.096 120.013 121.223 -0.192 0.000 2.046 64 L HA -0.147 4.193 4.340 0.000 0.000 0.208 64 L C 2.612 179.279 176.870 -0.338 0.000 1.077 64 L CA 1.551 56.212 54.840 -0.298 0.000 0.747 64 L CB -0.801 41.107 42.059 -0.251 0.000 0.896 64 L HN -0.083 nan 8.230 nan 0.000 0.432 65 R N -0.996 119.399 120.500 -0.174 0.000 2.096 65 R HA -0.172 4.168 4.340 0.000 0.000 0.235 65 R C 2.319 178.486 176.300 -0.221 0.000 1.127 65 R CA 1.315 57.278 56.100 -0.229 0.000 0.968 65 R CB -0.456 29.767 30.300 -0.128 0.000 0.861 65 R HN 0.257 nan 8.270 nan 0.000 0.440 66 Y N 1.163 121.321 120.300 -0.236 0.000 2.181 66 Y HA -0.128 4.422 4.550 0.000 0.000 0.288 66 Y C 2.236 178.073 175.900 -0.106 0.000 1.146 66 Y CA 0.763 58.798 58.100 -0.110 0.000 1.164 66 Y CB -0.558 37.896 38.460 -0.009 0.000 0.982 66 Y HN -0.024 nan 8.280 nan 0.000 0.515 67 L N -2.080 119.123 121.223 -0.034 0.000 2.056 67 L HA -0.225 4.116 4.340 0.000 0.000 0.207 67 L C 2.203 178.958 176.870 -0.192 0.000 1.078 67 L CA 0.996 55.748 54.840 -0.147 0.000 0.749 67 L CB -0.677 41.195 42.059 -0.312 0.000 0.901 67 L HN 0.068 nan 8.230 nan 0.000 0.433 68 F N 0.187 119.956 119.950 -0.301 0.000 2.102 68 F HA -0.232 4.295 4.527 0.000 0.000 0.298 68 F C 2.624 178.308 175.800 -0.193 0.000 1.105 68 F CA 1.227 59.005 58.000 -0.371 0.000 1.239 68 F CB -1.089 37.460 39.000 -0.751 0.000 0.991 68 F HN 0.014 nan 8.300 nan 0.000 0.474 69 A N -0.861 121.960 122.820 0.001 0.000 1.883 69 A HA -0.299 4.021 4.320 0.000 0.000 0.217 69 A C 2.142 179.750 177.584 0.039 0.000 1.186 69 A CA 1.800 53.840 52.037 0.005 0.000 0.624 69 A CB -1.657 17.312 19.000 -0.052 0.000 0.822 69 A HN 0.498 nan 8.150 nan 0.000 0.444 70 Y N 0.693 120.963 120.300 -0.050 0.000 2.165 70 Y HA -0.131 4.419 4.550 0.000 0.000 0.286 70 Y C 2.285 178.165 175.900 -0.033 0.000 1.155 70 Y CA 1.765 59.844 58.100 -0.035 0.000 1.164 70 Y CB -0.512 37.931 38.460 -0.029 0.000 0.978 70 Y HN 0.232 nan 8.280 nan 0.000 0.513 71 G N -0.713 108.125 108.800 0.062 0.000 2.985 71 G HA2 -0.167 3.793 3.960 0.000 0.000 0.209 71 G HA3 -0.167 3.793 3.960 0.000 0.000 0.209 71 G C 0.405 175.279 174.900 -0.043 0.000 1.165 71 G CA 0.474 45.570 45.100 -0.007 0.000 0.776 71 G HN 0.502 nan 8.290 nan 0.000 0.541 72 N N -0.792 117.887 118.700 -0.036 0.000 2.727 72 N HA -0.186 4.554 4.740 0.000 0.000 0.249 72 N C 0.093 175.613 175.510 0.017 0.000 1.048 72 N CA 0.847 53.890 53.050 -0.012 0.000 0.714 72 N CB -1.168 37.297 38.487 -0.037 0.000 0.959 72 N HN 0.502 nan 8.380 nan 0.000 0.544 73 Q N 0.918 120.744 119.800 0.044 0.000 2.360 73 Q HA 0.323 4.663 4.340 0.000 0.000 0.254 73 Q C -0.401 175.629 176.000 0.051 0.000 0.975 73 Q CA -0.384 55.447 55.803 0.047 0.000 0.912 73 Q CB 0.740 29.494 28.738 0.026 0.000 1.212 73 Q HN 0.334 nan 8.270 nan 0.000 0.452 74 E N 3.527 123.751 120.200 0.040 0.000 2.414 74 E HA 0.149 4.499 4.350 0.000 0.000 0.263 74 E C -1.161 175.433 176.600 -0.011 0.000 1.000 74 E CA 0.012 56.416 56.400 0.007 0.000 0.914 74 E CB 0.329 30.031 29.700 0.004 0.000 0.948 74 E HN 0.635 nan 8.360 nan 0.000 0.444 75 Y N 0.240 120.329 120.300 -0.351 0.000 2.609 75 Y HA 0.361 4.911 4.550 0.000 0.000 0.336 75 Y C -1.256 174.458 175.900 -0.311 0.000 1.129 75 Y CA -1.462 56.367 58.100 -0.451 0.000 1.040 75 Y CB 0.787 38.552 38.460 -1.160 0.000 1.310 75 Y HN 0.421 nan 8.280 nan 0.000 0.460 76 E N 1.645 121.673 120.200 -0.287 0.000 2.152 76 E HA 0.131 4.481 4.350 0.000 0.000 0.285 76 E C -1.301 175.099 176.600 -0.334 0.000 1.043 76 E CA -0.441 55.762 56.400 -0.328 0.000 0.839 76 E CB 0.514 30.090 29.700 -0.206 0.000 1.069 76 E HN 0.650 nan 8.360 nan 0.000 0.399 77 D N 4.548 124.689 120.400 -0.432 0.000 2.494 77 D HA 0.121 4.761 4.640 0.000 0.000 0.217 77 D C -1.057 175.176 176.300 -0.112 0.000 1.153 77 D CA -0.410 53.471 54.000 -0.198 0.000 0.954 77 D CB 0.482 41.151 40.800 -0.218 0.000 1.034 77 D HN 0.090 nan 8.370 nan 0.000 0.518 78 V N 5.234 125.051 119.914 -0.161 0.000 2.408 78 V HA 0.279 4.399 4.120 0.000 0.000 0.267 78 V C 0.751 176.839 176.094 -0.011 0.000 1.047 78 V CA -0.347 61.867 62.300 -0.144 0.000 0.937 78 V CB 0.696 32.302 31.823 -0.362 0.000 0.999 78 V HN 0.311 nan 8.190 nan 0.000 0.472 79 R N 4.010 124.527 120.500 0.028 0.000 2.247 79 R HA 0.450 4.790 4.340 0.000 0.000 0.329 79 R C -1.013 175.320 176.300 0.055 0.000 1.014 79 R CA -0.605 55.525 56.100 0.050 0.000 0.907 79 R CB 1.552 31.888 30.300 0.059 0.000 1.146 79 R HN 0.526 nan 8.270 nan 0.000 0.499 80 V N 3.533 123.468 119.914 0.036 0.000 2.427 80 V HA 0.022 4.142 4.120 0.000 0.000 0.268 80 V C 1.229 177.395 176.094 0.120 0.000 1.046 80 V CA -0.349 61.999 62.300 0.081 0.000 0.970 80 V CB 0.715 32.562 31.823 0.039 0.000 1.001 80 V HN 0.795 nan 8.190 nan 0.000 0.476 81 T N 3.043 117.676 114.554 0.132 0.000 2.856 81 T HA 0.166 4.516 4.350 0.000 0.000 0.306 81 T C 1.261 176.070 174.700 0.183 0.000 1.062 81 T CA -0.289 61.886 62.100 0.125 0.000 1.083 81 T CB 0.670 69.591 68.868 0.090 0.000 0.984 81 T HN 0.577 nan 8.240 nan 0.000 0.542 82 R N 0.806 121.384 120.500 0.131 0.000 2.117 82 R HA -0.057 4.283 4.340 0.000 0.000 0.243 82 R C 2.110 178.515 176.300 0.175 0.000 1.143 82 R CA 1.825 58.007 56.100 0.136 0.000 0.968 82 R CB -0.681 29.644 30.300 0.042 0.000 0.863 82 R HN 0.826 nan 8.270 nan 0.000 0.444 83 D N 0.301 120.778 120.400 0.128 0.000 2.123 83 D HA -0.108 4.533 4.640 0.000 0.000 0.200 83 D C 1.336 177.710 176.300 0.124 0.000 0.976 83 D CA 1.044 55.108 54.000 0.106 0.000 0.831 83 D CB 0.166 41.007 40.800 0.069 0.000 0.974 83 D HN 0.344 nan 8.370 nan 0.000 0.469 84 E N -0.210 120.081 120.200 0.151 0.000 2.204 84 E HA -0.152 4.198 4.350 0.000 0.000 0.194 84 E C 1.946 178.667 176.600 0.202 0.000 0.989 84 E CA 0.198 56.686 56.400 0.148 0.000 0.824 84 E CB -0.405 29.384 29.700 0.148 0.000 0.756 84 E HN 0.547 nan 8.360 nan 0.000 0.477 85 W N 2.674 124.016 121.300 0.071 0.000 2.333 85 W HA -0.124 4.536 4.660 -0.000 0.000 0.316 85 W C -1.085 175.467 176.519 0.055 0.000 1.215 85 W CA 1.136 58.536 57.345 0.092 0.000 1.278 85 W CB -0.916 28.680 29.460 0.227 0.000 1.154 85 W HN 0.056 nan 8.180 nan 0.000 0.486 86 P HA -0.148 nan 4.420 nan 0.000 0.218 86 P C 1.535 178.657 177.300 -0.296 0.000 1.148 86 P CA 2.985 65.866 63.100 -0.364 0.000 0.822 86 P CB -0.505 31.105 31.700 -0.149 0.000 0.784 87 A N -1.144 121.579 122.820 -0.161 0.000 1.968 87 A HA -0.103 4.217 4.320 0.000 0.000 0.217 87 A C 2.080 179.575 177.584 -0.147 0.000 1.169 87 A CA 1.146 53.110 52.037 -0.121 0.000 0.638 87 A CB -1.403 17.568 19.000 -0.049 0.000 0.812 87 A HN 0.154 nan 8.150 nan 0.000 0.446 88 L N -0.308 120.824 121.223 -0.152 0.000 2.162 88 L HA 0.061 4.401 4.340 0.000 0.000 0.205 88 L C 2.202 178.895 176.870 -0.295 0.000 1.086 88 L CA 2.056 56.820 54.840 -0.126 0.000 0.778 88 L CB -0.471 41.628 42.059 0.067 0.000 0.928 88 L HN 0.433 nan 8.230 nan 0.000 0.446 89 K N 0.020 119.980 120.400 -0.733 0.000 2.097 89 K HA -0.224 4.096 4.320 0.000 0.000 0.214 89 K C -0.719 175.635 176.600 -0.410 0.000 1.052 89 K CA 2.354 58.054 56.287 -0.979 0.000 0.932 89 K CB -1.174 30.467 32.500 -1.431 0.000 0.716 89 K HN 0.283 nan 8.250 nan 0.000 0.455 90 P HA -0.103 nan 4.420 nan 0.000 0.225 90 P C 0.742 177.953 177.300 -0.148 0.000 1.148 90 P CA 1.537 64.523 63.100 -0.190 0.000 0.779 90 P CB -0.089 31.515 31.700 -0.160 0.000 0.780 91 T N -6.102 108.358 114.554 -0.156 0.000 3.081 91 T HA 0.168 4.518 4.350 0.000 0.000 0.250 91 T C 0.807 175.422 174.700 -0.142 0.000 1.100 91 T CA 0.100 62.119 62.100 -0.134 0.000 1.038 91 T CB -0.382 68.404 68.868 -0.136 0.000 0.962 91 T HN -0.175 nan 8.240 nan 0.000 0.516 92 M N 2.192 121.715 119.600 -0.128 0.000 2.363 92 M HA 0.476 4.956 4.480 0.000 0.000 0.343 92 M C -2.766 173.470 176.300 -0.106 0.000 1.165 92 M CA -3.133 52.105 55.300 -0.103 0.000 1.046 92 M CB 0.927 33.530 32.600 0.005 0.000 1.648 92 M HN -0.163 nan 8.290 nan 0.000 0.452 93 P HA 0.067 nan 4.420 nan 0.000 0.262 93 P C 0.263 177.358 177.300 -0.342 0.000 1.182 93 P CA 0.238 63.193 63.100 -0.241 0.000 0.761 93 P CB 0.281 31.811 31.700 -0.284 0.000 0.795 94 M N 1.578 121.022 119.600 -0.261 0.000 2.763 94 M HA -0.250 4.230 4.480 0.000 0.000 0.178 94 M C 1.075 177.333 176.300 -0.069 0.000 0.620 94 M CA 1.612 56.810 55.300 -0.171 0.000 0.594 94 M CB -2.896 29.567 32.600 -0.229 0.000 2.167 94 M HN 0.824 nan 8.290 nan 0.000 0.512 95 G N 1.113 109.882 108.800 -0.052 0.000 2.198 95 G HA2 -0.275 3.685 3.960 0.000 0.000 0.260 95 G HA3 -0.275 3.685 3.960 0.000 0.000 0.260 95 G C 0.072 175.106 174.900 0.223 0.000 1.025 95 G CA 1.138 46.255 45.100 0.028 0.000 0.769 95 G HN 0.832 nan 8.290 nan 0.000 0.507 96 Q N -1.523 118.392 119.800 0.191 0.000 2.552 96 Q HA 0.887 5.228 4.340 0.000 0.000 0.289 96 Q C -0.263 175.850 176.000 0.189 0.000 1.097 96 Q CA -1.307 54.655 55.803 0.265 0.000 0.812 96 Q CB 1.514 30.369 28.738 0.196 0.000 1.460 96 Q HN 0.307 nan 8.270 nan 0.000 0.452 97 M N 0.760 120.427 119.600 0.111 0.000 2.631 97 M HA 0.521 5.001 4.480 0.000 0.000 0.288 97 M C -2.544 173.875 176.300 0.199 0.000 1.260 97 M CA -2.109 53.241 55.300 0.084 0.000 0.842 97 M CB 2.583 35.066 32.600 -0.195 0.000 1.743 97 M HN 0.543 nan 8.290 nan 0.000 0.461 98 P HA 0.295 nan 4.420 nan 0.000 0.272 98 P C -1.237 176.137 177.300 0.123 0.000 1.230 98 P CA -0.321 62.804 63.100 0.042 0.000 0.788 98 P CB 0.808 32.380 31.700 -0.213 0.000 0.949 99 V N 2.633 122.663 119.914 0.194 0.000 2.709 99 V HA 0.357 4.478 4.120 0.000 0.000 0.308 99 V C 0.171 176.448 176.094 0.305 0.000 1.062 99 V CA -0.702 61.739 62.300 0.236 0.000 0.901 99 V CB 1.928 33.876 31.823 0.207 0.000 1.003 99 V HN 0.393 nan 8.190 nan 0.000 0.425 100 L N 3.515 124.885 121.223 0.245 0.000 2.325 100 L HA 0.628 4.968 4.340 0.000 0.000 0.278 100 L C -0.125 176.899 176.870 0.256 0.000 1.023 100 L CA -0.395 54.608 54.840 0.272 0.000 0.811 100 L CB 1.998 44.205 42.059 0.247 0.000 1.249 100 L HN 0.645 nan 8.230 nan 0.000 0.431 101 E N 2.097 122.462 120.200 0.276 0.000 2.155 101 E HA 0.454 4.804 4.350 0.000 0.000 0.264 101 E C -1.585 175.090 176.600 0.125 0.000 0.886 101 E CA -0.545 55.979 56.400 0.206 0.000 0.752 101 E CB 2.067 31.940 29.700 0.288 0.000 1.133 101 E HN 0.243 nan 8.360 nan 0.000 0.414 102 V N 4.720 124.655 119.914 0.036 0.000 2.350 102 V HA 0.137 4.258 4.120 0.000 0.000 0.285 102 V C -0.423 175.623 176.094 -0.080 0.000 1.014 102 V CA -0.828 61.412 62.300 -0.101 0.000 0.831 102 V CB 1.458 33.223 31.823 -0.098 0.000 1.000 102 V HN 0.844 nan 8.190 nan 0.000 0.433 103 D N 4.506 124.853 120.400 -0.087 0.000 2.686 103 D HA -0.220 4.420 4.640 0.000 0.000 0.235 103 D C 1.393 177.693 176.300 0.000 0.000 1.160 103 D CA 1.707 55.693 54.000 -0.023 0.000 0.645 103 D CB -1.041 39.769 40.800 0.017 0.000 1.039 103 D HN 1.362 nan 8.370 nan 0.000 0.423 104 G N -0.633 108.178 108.800 0.017 0.000 2.320 104 G HA2 -0.377 3.584 3.960 0.000 0.000 0.242 104 G HA3 -0.377 3.584 3.960 0.000 0.000 0.242 104 G C 0.322 175.243 174.900 0.035 0.000 1.033 104 G CA 0.536 45.658 45.100 0.037 0.000 0.620 104 G HN 0.468 nan 8.290 nan 0.000 0.517 105 K N 1.590 121.999 120.400 0.013 0.000 2.383 105 K HA 0.368 4.688 4.320 0.000 0.000 0.286 105 K C 0.433 177.046 176.600 0.021 0.000 1.051 105 K CA -0.179 56.110 56.287 0.003 0.000 0.974 105 K CB 0.827 33.311 32.500 -0.026 0.000 0.968 105 K HN 0.306 nan 8.250 nan 0.000 0.475 106 R N 1.825 122.343 120.500 0.030 0.000 2.308 106 R HA 0.260 4.600 4.340 0.000 0.000 0.305 106 R C 0.077 176.409 176.300 0.054 0.000 1.053 106 R CA -0.514 55.619 56.100 0.056 0.000 0.957 106 R CB 1.003 31.325 30.300 0.035 0.000 1.022 106 R HN 0.449 nan 8.270 nan 0.000 0.461 107 V N -0.269 119.691 119.914 0.077 0.000 3.102 107 V HA 0.695 4.815 4.120 0.000 0.000 0.312 107 V C -0.573 175.625 176.094 0.173 0.000 1.135 107 V CA -0.985 61.364 62.300 0.081 0.000 1.022 107 V CB 1.909 33.703 31.823 -0.049 0.000 1.056 107 V HN 1.089 nan 8.190 nan 0.000 0.436 108 H N -0.722 118.348 119.070 -0.000 0.000 3.015 108 H HA 0.790 5.346 4.556 0.000 0.000 0.282 108 H C -1.358 173.974 175.328 0.007 0.000 1.508 108 H CA -0.768 55.292 56.048 0.019 0.000 1.209 108 H CB 1.324 31.106 29.762 0.034 0.000 1.869 108 H HN 0.617 nan 8.280 nan 0.000 0.591 109 Q N 0.126 119.874 119.800 -0.088 0.000 2.222 109 Q HA -0.123 4.217 4.340 0.000 0.000 0.308 109 Q C 0.706 176.678 176.000 -0.046 0.000 1.111 109 Q CA 0.698 56.429 55.803 -0.119 0.000 0.691 109 Q CB -1.494 27.083 28.738 -0.268 0.000 0.871 109 Q HN 1.038 nan 8.270 nan 0.000 0.323 110 S N 0.497 116.202 115.700 0.008 0.000 2.383 110 S HA -0.093 4.377 4.470 0.000 0.000 0.227 110 S C 1.648 176.268 174.600 0.033 0.000 1.026 110 S CA 0.959 59.168 58.200 0.015 0.000 0.981 110 S CB 0.125 63.336 63.200 0.018 0.000 0.818 110 S HN 0.560 nan 8.310 nan 0.000 0.472 111 I N 2.340 122.924 120.570 0.024 0.000 2.252 111 I HA -0.057 4.113 4.170 0.000 0.000 0.245 111 I C 2.661 178.762 176.117 -0.027 0.000 1.102 111 I CA 1.039 62.340 61.300 0.002 0.000 1.385 111 I CB -1.811 36.172 38.000 -0.029 0.000 1.064 111 I HN 0.321 nan 8.210 nan 0.000 0.414 112 S N 0.494 116.165 115.700 -0.049 0.000 2.383 112 S HA -0.080 4.390 4.470 0.000 0.000 0.227 112 S C 2.031 176.572 174.600 -0.097 0.000 1.026 112 S CA 1.113 59.265 58.200 -0.080 0.000 0.981 112 S CB -0.151 62.997 63.200 -0.086 0.000 0.818 112 S HN 0.376 nan 8.310 nan 0.000 0.472 113 M N 0.925 120.480 119.600 -0.075 0.000 2.175 113 M HA -0.061 4.419 4.480 0.000 0.000 0.264 113 M C 2.468 178.705 176.300 -0.104 0.000 1.063 113 M CA 1.270 56.549 55.300 -0.034 0.000 1.119 113 M CB -0.569 32.020 32.600 -0.018 0.000 1.377 113 M HN 0.375 nan 8.290 nan 0.000 0.415 114 A N 0.540 123.259 122.820 -0.168 0.000 1.902 114 A HA -0.185 4.135 4.320 0.000 0.000 0.217 114 A C 2.212 179.342 177.584 -0.757 0.000 1.181 114 A CA 1.749 53.615 52.037 -0.285 0.000 0.623 114 A CB -0.724 18.306 19.000 0.051 0.000 0.818 114 A HN 0.470 nan 8.150 nan 0.000 0.443 115 R N -1.608 118.344 120.500 -0.914 0.000 2.081 115 R HA -0.147 4.193 4.340 0.000 0.000 0.235 115 R C 1.973 177.871 176.300 -0.671 0.000 1.131 115 R CA 1.804 57.159 56.100 -1.242 0.000 0.960 115 R CB -0.434 29.500 30.300 -0.609 0.000 0.856 115 R HN 0.523 nan 8.270 nan 0.000 0.436 116 F N 1.320 120.985 119.950 -0.475 0.000 2.075 116 F HA -0.134 4.394 4.527 0.000 0.000 0.297 116 F C 1.747 177.349 175.800 -0.330 0.000 1.113 116 F CA 1.438 59.248 58.000 -0.317 0.000 1.218 116 F CB -0.399 38.476 39.000 -0.208 0.000 0.984 116 F HN -0.036 nan 8.300 nan 0.000 0.472 117 L N 0.295 121.144 121.223 -0.622 0.000 2.079 117 L HA -0.226 4.114 4.340 0.000 0.000 0.210 117 L C 2.854 179.357 176.870 -0.613 0.000 1.081 117 L CA 1.194 55.595 54.840 -0.731 0.000 0.752 117 L CB -1.413 40.237 42.059 -0.681 0.000 0.896 117 L HN 0.316 nan 8.230 nan 0.000 0.433 118 A N 0.320 122.769 122.820 -0.620 0.000 1.908 118 A HA -0.251 4.069 4.320 0.000 0.000 0.218 118 A C 2.346 179.693 177.584 -0.394 0.000 1.181 118 A CA 1.940 53.658 52.037 -0.532 0.000 0.627 118 A CB -0.385 18.015 19.000 -1.000 0.000 0.818 118 A HN 0.342 nan 8.150 nan 0.000 0.445 119 K N -1.058 119.079 120.400 -0.438 0.000 2.057 119 K HA -0.083 4.237 4.320 0.000 0.000 0.207 119 K C 2.033 178.462 176.600 -0.286 0.000 1.049 119 K CA 1.702 57.813 56.287 -0.293 0.000 0.931 119 K CB -0.344 32.002 32.500 -0.256 0.000 0.714 119 K HN 0.480 nan 8.250 nan 0.000 0.440 120 T N 0.627 114.915 114.554 -0.443 0.000 2.867 120 T HA -0.086 4.264 4.350 0.000 0.000 0.268 120 T C 1.720 176.290 174.700 -0.216 0.000 1.057 120 T CA 1.456 63.329 62.100 -0.378 0.000 1.136 120 T CB 0.028 68.536 68.868 -0.599 0.000 0.874 120 T HN 0.205 nan 8.240 nan 0.000 0.466 121 V N -1.798 117.999 119.914 -0.195 0.000 3.578 121 V HA 0.659 4.779 4.120 0.000 0.000 0.290 121 V C 1.212 177.330 176.094 0.040 0.000 1.376 121 V CA 0.219 62.492 62.300 -0.046 0.000 1.083 121 V CB -0.526 31.311 31.823 0.023 0.000 0.911 121 V HN 0.473 nan 8.190 nan 0.000 0.433 122 G N 1.153 109.936 108.800 -0.028 0.000 2.204 122 G HA2 -0.203 3.757 3.960 0.000 0.000 0.244 122 G HA3 -0.203 3.757 3.960 0.000 0.000 0.244 122 G C 0.073 174.985 174.900 0.019 0.000 1.062 122 G CA 0.394 45.499 45.100 0.009 0.000 0.798 122 G HN 0.573 nan 8.290 nan 0.000 0.496 123 L N -0.339 120.868 121.223 -0.028 0.000 2.965 123 L HA 0.286 4.626 4.340 0.000 0.000 0.254 123 L C 1.289 178.234 176.870 0.124 0.000 1.220 123 L CA -0.455 54.381 54.840 -0.008 0.000 1.023 123 L CB 0.057 42.060 42.059 -0.094 0.000 1.355 123 L HN 0.439 nan 8.230 nan 0.000 0.545 124 C N -0.964 118.385 119.300 0.081 0.000 2.589 124 C HA 0.771 5.231 4.460 0.000 0.000 0.409 124 C C 1.333 176.363 174.990 0.067 0.000 1.851 124 C CA -0.577 58.519 59.018 0.131 0.000 1.823 124 C CB 0.886 28.665 27.740 0.065 0.000 1.985 124 C HN 0.472 nan 8.230 nan 0.000 0.472 125 G N -0.712 108.122 108.800 0.058 0.000 2.613 125 G HA2 0.514 4.474 3.960 0.000 0.000 0.303 125 G HA3 0.514 4.474 3.960 0.000 0.000 0.303 125 G C 0.551 175.472 174.900 0.034 0.000 1.312 125 G CA 0.401 45.520 45.100 0.032 0.000 1.036 125 G HN 0.987 nan 8.290 nan 0.000 0.513 126 A N -1.379 121.464 122.820 0.039 0.000 2.081 126 A HA 0.434 4.754 4.320 0.000 0.000 0.214 126 A C 1.385 179.000 177.584 0.053 0.000 1.158 126 A CA 1.746 53.808 52.037 0.041 0.000 0.724 126 A CB -0.345 18.679 19.000 0.040 0.000 0.826 126 A HN 1.181 nan 8.150 nan 0.000 0.463 127 T N -6.082 108.516 114.554 0.073 0.000 2.865 127 T HA 0.533 4.883 4.350 0.000 0.000 0.294 127 T C -2.618 172.141 174.700 0.099 0.000 1.119 127 T CA -1.495 60.661 62.100 0.093 0.000 1.007 127 T CB 1.496 70.445 68.868 0.134 0.000 1.225 127 T HN -0.166 nan 8.240 nan 0.000 0.515 128 P HA -0.064 nan 4.420 nan 0.000 0.218 128 P C 1.213 178.595 177.300 0.136 0.000 1.148 128 P CA 0.786 63.949 63.100 0.105 0.000 0.822 128 P CB -0.005 31.760 31.700 0.108 0.000 0.784 129 W N 1.213 122.518 121.300 0.008 0.000 2.381 129 W HA -0.136 4.524 4.660 -0.000 0.000 0.301 129 W C 1.578 178.097 176.519 0.001 0.000 1.205 129 W CA 1.392 58.739 57.345 0.003 0.000 1.285 129 W CB -0.248 29.211 29.460 -0.002 0.000 1.133 129 W HN 0.033 nan 8.180 nan 0.000 0.521 130 E N 0.177 120.390 120.200 0.022 0.000 2.072 130 E HA -0.216 4.134 4.350 0.000 0.000 0.191 130 E C 1.647 178.173 176.600 -0.123 0.000 0.985 130 E CA 1.469 57.819 56.400 -0.083 0.000 0.801 130 E CB -0.275 29.444 29.700 0.032 0.000 0.750 130 E HN 0.143 nan 8.360 nan 0.000 0.452 131 D N 0.779 121.154 120.400 -0.043 0.000 2.144 131 D HA -0.142 4.498 4.640 0.000 0.000 0.199 131 D C 1.979 178.240 176.300 -0.066 0.000 0.984 131 D CA 0.484 54.482 54.000 -0.004 0.000 0.834 131 D CB -0.180 40.648 40.800 0.047 0.000 0.955 131 D HN 0.076 nan 8.370 nan 0.000 0.465 132 L N 1.176 122.309 121.223 -0.150 0.000 2.042 132 L HA -0.211 4.129 4.340 0.000 0.000 0.210 132 L C 1.959 178.642 176.870 -0.312 0.000 1.076 132 L CA 1.703 56.409 54.840 -0.224 0.000 0.749 132 L CB -0.583 41.294 42.059 -0.303 0.000 0.893 132 L HN -0.097 nan 8.230 nan 0.000 0.432 133 Q N -0.058 119.486 119.800 -0.426 0.000 2.096 133 Q HA -0.163 4.178 4.340 0.000 0.000 0.204 133 Q C 2.355 178.186 176.000 -0.282 0.000 0.982 133 Q CA 2.296 57.870 55.803 -0.382 0.000 0.850 133 Q CB -0.547 27.965 28.738 -0.376 0.000 0.901 133 Q HN 0.642 nan 8.270 nan 0.000 0.422 134 I N 0.990 121.410 120.570 -0.250 0.000 2.202 134 I HA -0.232 3.938 4.170 0.000 0.000 0.242 134 I C 1.719 177.619 176.117 -0.361 0.000 1.091 134 I CA 1.062 62.164 61.300 -0.329 0.000 1.368 134 I CB -0.358 37.459 38.000 -0.305 0.000 1.058 134 I HN 0.041 nan 8.210 nan 0.000 0.410 135 D N 1.265 121.561 120.400 -0.174 0.000 2.133 135 D HA -0.170 4.470 4.640 0.000 0.000 0.195 135 D C 2.246 178.451 176.300 -0.159 0.000 0.997 135 D CA 1.460 55.405 54.000 -0.093 0.000 0.840 135 D CB -0.232 40.569 40.800 0.001 0.000 0.947 135 D HN 0.328 nan 8.370 nan 0.000 0.452 136 I N 0.114 120.580 120.570 -0.173 0.000 2.226 136 I HA -0.214 3.956 4.170 0.000 0.000 0.245 136 I C 2.523 178.543 176.117 -0.163 0.000 1.100 136 I CA 0.611 61.821 61.300 -0.151 0.000 1.374 136 I CB -0.100 37.800 38.000 -0.167 0.000 1.057 136 I HN -0.082 nan 8.210 nan 0.000 0.413 137 V N 0.245 120.026 119.914 -0.221 0.000 2.453 137 V HA -0.174 3.946 4.120 0.000 0.000 0.247 137 V C 2.336 178.299 176.094 -0.218 0.000 1.048 137 V CA 1.526 63.695 62.300 -0.218 0.000 1.049 137 V CB 0.217 31.890 31.823 -0.250 0.000 0.672 137 V HN 0.208 nan 8.190 nan 0.000 0.457 138 V N 0.307 120.025 119.914 -0.326 0.000 2.427 138 V HA -0.197 3.923 4.120 0.000 0.000 0.248 138 V C 2.330 178.300 176.094 -0.208 0.000 1.051 138 V CA 2.260 64.343 62.300 -0.363 0.000 1.048 138 V CB -0.771 30.651 31.823 -0.670 0.000 0.666 138 V HN 0.568 nan 8.190 nan 0.000 0.456 139 D N -0.023 120.295 120.400 -0.137 0.000 2.144 139 D HA -0.132 4.508 4.640 0.000 0.000 0.199 139 D C 2.301 178.604 176.300 0.005 0.000 0.984 139 D CA 1.807 55.775 54.000 -0.054 0.000 0.834 139 D CB -0.356 40.426 40.800 -0.030 0.000 0.955 139 D HN 0.390 nan 8.370 nan 0.000 0.465 140 T N 0.985 115.544 114.554 0.008 0.000 2.708 140 T HA -0.076 4.274 4.350 0.000 0.000 0.266 140 T C 2.237 177.021 174.700 0.141 0.000 1.037 140 T CA 0.582 62.749 62.100 0.112 0.000 1.146 140 T CB -0.198 68.700 68.868 0.049 0.000 0.865 140 T HN 0.151 nan 8.240 nan 0.000 0.435 141 I N 1.477 122.100 120.570 0.089 0.000 2.163 141 I HA -0.204 3.966 4.170 0.000 0.000 0.243 141 I C 2.557 178.775 176.117 0.169 0.000 1.085 141 I CA 1.214 62.629 61.300 0.191 0.000 1.347 141 I CB -0.384 37.764 38.000 0.246 0.000 1.044 141 I HN 0.211 nan 8.210 nan 0.000 0.408 142 N N 0.897 119.642 118.700 0.075 0.000 2.120 142 N HA -0.209 4.531 4.740 0.000 0.000 0.188 142 N C 1.466 177.004 175.510 0.046 0.000 1.024 142 N CA 1.525 54.613 53.050 0.063 0.000 0.852 142 N CB -0.066 38.423 38.487 0.003 0.000 1.003 142 N HN 0.178 nan 8.380 nan 0.000 0.424 143 D N -0.556 119.875 120.400 0.051 0.000 2.123 143 D HA -0.168 4.472 4.640 0.000 0.000 0.196 143 D C 1.541 177.790 176.300 -0.086 0.000 0.992 143 D CA 0.731 54.759 54.000 0.046 0.000 0.833 143 D CB -0.459 40.440 40.800 0.166 0.000 0.954 143 D HN 0.288 nan 8.370 nan 0.000 0.455 144 F N 1.746 121.421 119.950 -0.458 0.000 2.102 144 F HA -0.094 4.433 4.527 -0.000 0.000 0.298 144 F C 2.227 177.855 175.800 -0.287 0.000 1.105 144 F CA 1.174 58.760 58.000 -0.691 0.000 1.239 144 F CB -0.251 38.342 39.000 -0.679 0.000 0.991 144 F HN -0.204 nan 8.300 nan 0.000 0.474 145 R N 0.749 121.094 120.500 -0.258 0.000 2.091 145 R HA -0.168 4.172 4.340 0.000 0.000 0.238 145 R C 2.338 178.519 176.300 -0.199 0.000 1.136 145 R CA 1.794 57.726 56.100 -0.280 0.000 0.959 145 R CB -0.862 29.414 30.300 -0.039 0.000 0.856 145 R HN 0.416 nan 8.270 nan 0.000 0.437 146 L N 0.403 121.573 121.223 -0.089 0.000 2.093 146 L HA -0.147 4.193 4.340 0.000 0.000 0.208 146 L C 2.564 179.400 176.870 -0.056 0.000 1.085 146 L CA 1.416 56.241 54.840 -0.025 0.000 0.755 146 L CB -0.265 41.809 42.059 0.024 0.000 0.904 146 L HN 0.117 nan 8.230 nan 0.000 0.435 147 K N 0.095 120.439 120.400 -0.092 0.000 2.097 147 K HA -0.128 4.192 4.320 0.000 0.000 0.206 147 K C 2.038 178.559 176.600 -0.132 0.000 1.049 147 K CA 1.228 57.475 56.287 -0.067 0.000 0.933 147 K CB -0.110 32.385 32.500 -0.008 0.000 0.717 147 K HN 0.228 nan 8.250 nan 0.000 0.442 148 I N 0.833 121.237 120.570 -0.277 0.000 2.142 148 I HA -0.288 3.882 4.170 0.000 0.000 0.240 148 I C 2.474 178.428 176.117 -0.271 0.000 1.078 148 I CA 1.221 62.325 61.300 -0.327 0.000 1.343 148 I CB -0.421 37.268 38.000 -0.517 0.000 1.046 148 I HN 0.143 nan 8.210 nan 0.000 0.405 149 A N 0.337 123.019 122.820 -0.230 0.000 1.940 149 A HA -0.173 4.147 4.320 0.000 0.000 0.219 149 A C 2.429 179.997 177.584 -0.027 0.000 1.176 149 A CA 1.821 53.773 52.037 -0.142 0.000 0.631 149 A CB -1.008 18.037 19.000 0.076 0.000 0.814 149 A HN 0.275 nan 8.150 nan 0.000 0.446 150 V N -0.553 119.355 119.914 -0.010 0.000 2.407 150 V HA -0.212 3.909 4.120 0.000 0.000 0.248 150 V C 2.533 178.625 176.094 -0.004 0.000 1.055 150 V CA 1.937 64.254 62.300 0.028 0.000 1.049 150 V CB -0.485 31.351 31.823 0.023 0.000 0.662 150 V HN 0.408 nan 8.190 nan 0.000 0.455 151 V N -1.030 118.846 119.914 -0.063 0.000 2.273 151 V HA -0.188 3.932 4.120 0.000 0.000 0.242 151 V C 2.575 178.596 176.094 -0.122 0.000 1.035 151 V CA 2.140 64.394 62.300 -0.076 0.000 1.013 151 V CB -0.637 31.135 31.823 -0.085 0.000 0.652 151 V HN 0.573 nan 8.190 nan 0.000 0.452 152 S N -0.816 114.734 115.700 -0.250 0.000 2.383 152 S HA -0.196 4.274 4.470 0.000 0.000 0.229 152 S C 1.596 175.987 174.600 -0.349 0.000 1.030 152 S CA 1.754 59.714 58.200 -0.400 0.000 1.002 152 S CB -0.301 62.486 63.200 -0.689 0.000 0.829 152 S HN 0.658 nan 8.310 nan 0.000 0.467 153 Y N 1.504 121.790 120.300 -0.023 0.000 2.524 153 Y HA 0.445 4.995 4.550 0.000 0.000 0.266 153 Y C 0.971 176.871 175.900 0.000 0.000 1.180 153 Y CA -0.406 57.693 58.100 -0.001 0.000 1.244 153 Y CB -1.006 37.465 38.460 0.018 0.000 1.125 153 Y HN 0.312 nan 8.280 nan 0.000 0.524 154 E N 1.833 122.084 120.200 0.086 0.000 2.437 154 E HA 0.054 4.404 4.350 0.000 0.000 0.263 154 E C -1.954 174.678 176.600 0.054 0.000 1.030 154 E CA -0.936 55.497 56.400 0.056 0.000 0.934 154 E CB -0.170 nan 29.700 nan 0.000 0.943 154 E HN 0.164 nan 8.360 nan 0.000 0.444 155 P HA 0.021 nan 4.420 nan 0.000 0.209 155 P C -0.174 177.143 177.300 0.028 0.000 1.196 155 P CA 0.330 63.454 63.100 0.040 0.000 0.906 155 P CB 0.066 31.787 31.700 0.036 0.000 0.754 156 E N 0.887 121.100 120.200 0.021 0.000 2.338 156 E HA 0.037 4.387 4.350 0.000 0.000 0.272 156 E C 0.032 176.639 176.600 0.011 0.000 1.029 156 E CA -0.064 56.345 56.400 0.015 0.000 0.872 156 E CB 0.487 30.195 29.700 0.013 0.000 1.015 156 E HN 0.102 nan 8.360 nan 0.000 0.417 157 D N 2.128 122.532 120.400 0.007 0.000 2.178 157 D HA -0.131 4.509 4.640 0.000 0.000 0.202 157 D C 1.438 177.738 176.300 0.000 0.000 0.974 157 D CA 1.124 55.125 54.000 0.002 0.000 0.841 157 D CB 0.142 40.943 40.800 0.001 0.000 0.953 157 D HN 0.575 nan 8.370 nan 0.000 0.478 158 E N -0.347 119.855 120.200 0.002 0.000 2.150 158 E HA -0.092 4.258 4.350 0.000 0.000 0.193 158 E C 1.885 178.486 176.600 0.002 0.000 0.985 158 E CA 0.457 56.858 56.400 0.002 0.000 0.814 158 E CB 0.200 29.902 29.700 0.003 0.000 0.752 158 E HN 0.195 nan 8.360 nan 0.000 0.466 159 I N 0.743 121.315 120.570 0.004 0.000 2.233 159 I HA -0.194 3.976 4.170 0.000 0.000 0.243 159 I C 2.337 178.455 176.117 0.001 0.000 1.093 159 I CA 1.126 62.429 61.300 0.005 0.000 1.380 159 I CB -0.887 37.119 38.000 0.009 0.000 1.067 159 I HN 0.075 nan 8.210 nan 0.000 0.413 160 K N 1.074 121.473 120.400 -0.001 0.000 2.063 160 K HA -0.199 4.121 4.320 0.000 0.000 0.208 160 K C 2.019 178.610 176.600 -0.015 0.000 1.048 160 K CA 1.441 57.722 56.287 -0.010 0.000 0.928 160 K CB 0.145 32.638 32.500 -0.013 0.000 0.713 160 K HN 0.242 nan 8.250 nan 0.000 0.442 161 E N 0.459 120.652 120.200 -0.011 0.000 2.072 161 E HA -0.195 4.155 4.350 0.000 0.000 0.191 161 E C 1.976 178.572 176.600 -0.007 0.000 0.985 161 E CA 1.045 57.438 56.400 -0.011 0.000 0.801 161 E CB -0.046 29.649 29.700 -0.009 0.000 0.750 161 E HN 0.187 nan 8.360 nan 0.000 0.452 162 K N 1.551 121.950 120.400 -0.003 0.000 2.057 162 K HA -0.114 4.206 4.320 0.000 0.000 0.207 162 K C 1.972 178.573 176.600 0.002 0.000 1.049 162 K CA 1.271 57.558 56.287 0.000 0.000 0.931 162 K CB 0.100 32.601 32.500 0.002 0.000 0.714 162 K HN -0.079 nan 8.250 nan 0.000 0.440 163 K N -0.281 120.119 120.400 -0.001 0.000 2.155 163 K HA -0.070 4.250 4.320 0.000 0.000 0.203 163 K C 1.822 178.422 176.600 -0.001 0.000 1.052 163 K CA 0.741 57.029 56.287 0.001 0.000 0.948 163 K CB -0.102 32.397 32.500 -0.002 0.000 0.728 163 K HN 0.039 nan 8.250 nan 0.000 0.448 164 L N 1.101 122.318 121.223 -0.010 0.000 2.083 164 L HA -0.158 4.182 4.340 0.000 0.000 0.209 164 L C 1.984 178.856 176.870 0.004 0.000 1.083 164 L CA 1.451 56.283 54.840 -0.013 0.000 0.752 164 L CB -0.379 41.665 42.059 -0.026 0.000 0.899 164 L HN -0.095 nan 8.230 nan 0.000 0.433 165 V N -1.045 118.873 119.914 0.006 0.000 2.287 165 V HA -0.327 3.793 4.120 0.000 0.000 0.248 165 V C 2.420 178.528 176.094 0.024 0.000 1.053 165 V CA 2.295 64.603 62.300 0.013 0.000 1.027 165 V CB -1.191 30.637 31.823 0.009 0.000 0.646 165 V HN 0.485 nan 8.190 nan 0.000 0.447 166 T N 0.253 114.821 114.554 0.024 0.000 2.821 166 T HA -0.145 4.205 4.350 0.000 0.000 0.267 166 T C 1.884 176.618 174.700 0.057 0.000 1.046 166 T CA 1.617 63.736 62.100 0.032 0.000 1.139 166 T CB -0.318 68.564 68.868 0.024 0.000 0.871 166 T HN 0.276 nan 8.240 nan 0.000 0.454 167 L N 1.929 123.185 121.223 0.056 0.000 1.989 167 L HA -0.077 4.263 4.340 0.000 0.000 0.211 167 L C 2.095 179.033 176.870 0.114 0.000 1.071 167 L CA 1.730 56.622 54.840 0.086 0.000 0.749 167 L CB -0.613 41.471 42.059 0.042 0.000 0.890 167 L HN 0.142 nan 8.230 nan 0.000 0.431 168 N N -0.467 118.281 118.700 0.079 0.000 2.216 168 N HA -0.071 4.669 4.740 0.000 0.000 0.183 168 N C 1.678 177.244 175.510 0.094 0.000 1.017 168 N CA 1.418 54.520 53.050 0.087 0.000 0.861 168 N CB -0.187 38.331 38.487 0.053 0.000 0.986 168 N HN 0.515 nan 8.380 nan 0.000 0.428 169 A N 0.499 123.363 122.820 0.075 0.000 1.984 169 A HA 0.040 4.360 4.320 0.000 0.000 0.214 169 A C 1.821 179.453 177.584 0.081 0.000 1.173 169 A CA 0.909 52.986 52.037 0.066 0.000 0.673 169 A CB 0.142 19.168 19.000 0.043 0.000 0.830 169 A HN 0.242 nan 8.150 nan 0.000 0.453 170 E N -1.382 118.873 120.200 0.091 0.000 2.520 170 E HA 0.086 4.436 4.350 0.000 0.000 0.201 170 E C 1.782 178.476 176.600 0.156 0.000 0.894 170 E CA 0.547 56.999 56.400 0.087 0.000 1.161 170 E CB 0.189 29.909 29.700 0.033 0.000 1.137 170 E HN 0.206 nan 8.360 nan 0.000 0.510 171 V N 1.937 121.967 119.914 0.195 0.000 2.283 171 V HA -0.206 3.914 4.120 0.000 0.000 0.243 171 V C 2.313 178.669 176.094 0.437 0.000 1.039 171 V CA 1.495 64.002 62.300 0.346 0.000 1.016 171 V CB -0.366 31.654 31.823 0.329 0.000 0.650 171 V HN 0.217 nan 8.190 nan 0.000 0.449 172 I N 0.298 121.085 120.570 0.362 0.000 2.127 172 I HA -0.163 4.007 4.170 0.000 0.000 0.241 172 I C -0.145 176.051 176.117 0.132 0.000 1.075 172 I CA 1.820 63.320 61.300 0.332 0.000 1.334 172 I CB -1.419 36.799 38.000 0.362 0.000 1.040 172 I HN 0.362 nan 8.210 nan 0.000 0.405 173 P HA -0.205 nan 4.420 nan 0.000 0.217 173 P C 1.694 179.025 177.300 0.051 0.000 1.150 173 P CA 1.387 64.579 63.100 0.153 0.000 0.832 173 P CB -0.164 31.642 31.700 0.176 0.000 0.787 174 F N -0.687 119.231 119.950 -0.054 0.000 2.095 174 F HA -0.242 4.285 4.527 0.001 0.000 0.298 174 F C 2.085 177.699 175.800 -0.310 0.000 1.104 174 F CA 1.648 59.549 58.000 -0.163 0.000 1.232 174 F CB -1.020 37.882 39.000 -0.164 0.000 0.987 174 F HN -0.158 nan 8.300 nan 0.000 0.475 175 Y N 0.165 120.215 120.300 -0.416 0.000 2.184 175 Y HA -0.096 4.454 4.550 0.000 0.000 0.290 175 Y C 2.374 177.845 175.900 -0.716 0.000 1.129 175 Y CA 1.710 59.392 58.100 -0.696 0.000 1.144 175 Y CB -0.535 37.367 38.460 -0.930 0.000 0.995 175 Y HN 0.020 nan 8.280 nan 0.000 0.513 176 L N -0.555 120.309 121.223 -0.599 0.000 2.179 176 L HA -0.132 4.208 4.340 0.000 0.000 0.208 176 L C 2.084 178.503 176.870 -0.752 0.000 1.096 176 L CA 1.080 55.441 54.840 -0.797 0.000 0.779 176 L CB -0.427 40.940 42.059 -1.153 0.000 0.922 176 L HN 0.264 nan 8.230 nan 0.000 0.443 177 E N 0.149 120.069 120.200 -0.467 0.000 2.077 177 E HA -0.200 4.150 4.350 0.000 0.000 0.193 177 E C 2.168 178.619 176.600 -0.249 0.000 0.989 177 E CA 0.931 57.208 56.400 -0.205 0.000 0.800 177 E CB 0.139 29.802 29.700 -0.062 0.000 0.746 177 E HN 0.288 nan 8.360 nan 0.000 0.452 178 K N 0.539 120.723 120.400 -0.361 0.000 2.025 178 K HA -0.107 4.214 4.320 0.000 0.000 0.207 178 K C 2.265 178.682 176.600 -0.306 0.000 1.049 178 K CA 0.830 56.905 56.287 -0.353 0.000 0.933 178 K CB -0.318 31.877 32.500 -0.508 0.000 0.714 178 K HN 0.202 nan 8.250 nan 0.000 0.438 179 L N 0.759 121.772 121.223 -0.350 0.000 2.083 179 L HA -0.185 4.155 4.340 0.000 0.000 0.209 179 L C 2.559 179.260 176.870 -0.282 0.000 1.083 179 L CA 1.126 55.765 54.840 -0.335 0.000 0.752 179 L CB -0.435 41.380 42.059 -0.406 0.000 0.899 179 L HN 0.170 nan 8.230 nan 0.000 0.433 180 E N 0.412 120.460 120.200 -0.252 0.000 2.058 180 E HA -0.306 4.044 4.350 0.000 0.000 0.194 180 E C 2.141 178.681 176.600 -0.101 0.000 0.997 180 E CA 1.611 57.935 56.400 -0.127 0.000 0.801 180 E CB -0.068 29.628 29.700 -0.007 0.000 0.746 180 E HN 0.271 nan 8.360 nan 0.000 0.450 181 Q N -0.297 119.436 119.800 -0.112 0.000 2.079 181 Q HA -0.081 4.259 4.340 0.000 0.000 0.200 181 Q C 2.107 178.047 176.000 -0.100 0.000 0.974 181 Q CA 2.307 58.057 55.803 -0.089 0.000 0.840 181 Q CB -0.752 27.932 28.738 -0.091 0.000 0.898 181 Q HN 0.341 nan 8.270 nan 0.000 0.430 182 T N -0.281 114.192 114.554 -0.136 0.000 2.665 182 T HA -0.151 4.200 4.350 0.000 0.000 0.268 182 T C 1.733 176.365 174.700 -0.114 0.000 1.035 182 T CA 1.613 63.633 62.100 -0.134 0.000 1.151 182 T CB -0.422 68.340 68.868 -0.176 0.000 0.862 182 T HN 0.120 nan 8.240 nan 0.000 0.438 183 V N 1.238 121.075 119.914 -0.130 0.000 2.343 183 V HA -0.167 3.953 4.120 0.000 0.000 0.247 183 V C 2.417 178.467 176.094 -0.074 0.000 1.051 183 V CA 1.602 63.836 62.300 -0.110 0.000 1.036 183 V CB -0.467 31.279 31.823 -0.129 0.000 0.654 183 V HN 0.479 nan 8.190 nan 0.000 0.451 184 K N -0.118 120.244 120.400 -0.064 0.000 2.097 184 K HA -0.175 4.145 4.320 0.000 0.000 0.206 184 K C 1.719 178.298 176.600 -0.034 0.000 1.049 184 K CA 1.607 57.869 56.287 -0.042 0.000 0.933 184 K CB -0.248 32.232 32.500 -0.034 0.000 0.717 184 K HN 0.441 nan 8.250 nan 0.000 0.442 185 D N 0.341 120.717 120.400 -0.041 0.000 2.347 185 D HA -0.055 4.585 4.640 0.000 0.000 0.215 185 D C 0.250 176.539 176.300 -0.019 0.000 0.976 185 D CA 0.901 54.883 54.000 -0.030 0.000 0.884 185 D CB -0.041 40.736 40.800 -0.039 0.000 0.915 185 D HN 0.166 nan 8.370 nan 0.000 0.526 186 N N 0.535 119.225 118.700 -0.017 0.000 2.401 186 N HA 0.037 4.777 4.740 0.000 0.000 0.264 186 N C -0.747 174.796 175.510 0.055 0.000 1.238 186 N CA -0.124 52.934 53.050 0.014 0.000 0.889 186 N CB 0.733 39.223 38.487 0.006 0.000 1.196 186 N HN -0.197 nan 8.380 nan 0.000 0.511 187 D N 0.546 120.962 120.400 0.026 0.000 2.708 187 D HA -0.183 4.457 4.640 0.000 0.000 0.236 187 D C 0.817 177.104 176.300 -0.021 0.000 1.146 187 D CA 1.470 55.489 54.000 0.032 0.000 0.662 187 D CB -1.331 39.515 40.800 0.077 0.000 1.059 187 D HN 0.565 nan 8.370 nan 0.000 0.428 188 G N -0.503 108.233 108.800 -0.108 0.000 2.132 188 G HA2 -0.250 3.710 3.960 0.000 0.000 0.228 188 G HA3 -0.250 3.710 3.960 0.000 0.000 0.228 188 G C 0.060 174.636 174.900 -0.540 0.000 1.000 188 G CA 0.312 45.246 45.100 -0.276 0.000 0.693 188 G HN 0.790 nan 8.290 nan 0.000 0.515 189 H N -2.155 116.888 119.070 -0.044 0.000 2.928 189 H HA 0.594 5.150 4.556 0.000 0.000 0.371 189 H C 1.104 176.367 175.328 -0.108 0.000 1.186 189 H CA -0.886 55.125 56.048 -0.061 0.000 1.134 189 H CB 1.484 31.218 29.762 -0.047 0.000 1.824 189 H HN -0.034 nan 8.280 nan 0.000 0.554 190 L N 0.517 121.735 121.223 -0.008 0.000 2.341 190 L HA 0.367 4.707 4.340 0.000 0.000 0.214 190 L C 0.430 177.222 176.870 -0.131 0.000 1.115 190 L CA 0.667 55.428 54.840 -0.132 0.000 0.820 190 L CB 0.211 42.143 42.059 -0.212 0.000 0.944 190 L HN 0.607 nan 8.230 nan 0.000 0.452 191 A N -1.123 121.642 122.820 -0.093 0.000 2.589 191 A HA 0.538 4.858 4.320 0.000 0.000 0.296 191 A C 0.172 177.702 177.584 -0.090 0.000 1.062 191 A CA -0.554 51.410 52.037 -0.121 0.000 0.686 191 A CB 1.148 20.035 19.000 -0.189 0.000 1.282 191 A HN 0.110 nan 8.150 nan 0.000 0.404 192 L N 0.397 121.572 121.223 -0.079 0.000 4.429 192 L HA -0.297 4.043 4.340 0.000 0.000 0.422 192 L C 1.426 178.270 176.870 -0.044 0.000 1.149 192 L CA 0.769 55.575 54.840 -0.057 0.000 0.972 192 L CB -1.838 40.180 42.059 -0.068 0.000 2.059 192 L HN 2.405 nan 8.230 nan 0.000 0.870 193 G N 0.723 109.513 108.800 -0.018 0.000 2.269 193 G HA2 -0.337 3.623 3.960 0.000 0.000 0.277 193 G HA3 -0.337 3.623 3.960 0.000 0.000 0.277 193 G C 0.248 175.125 174.900 -0.038 0.000 1.008 193 G CA 1.568 46.682 45.100 0.023 0.000 0.774 193 G HN 0.866 nan 8.290 nan 0.000 0.511 194 K N -2.184 118.068 120.400 -0.247 0.000 2.571 194 K HA 0.709 5.029 4.320 0.000 0.000 0.289 194 K C -0.442 175.632 176.600 -0.876 0.000 1.028 194 K CA -1.430 54.495 56.287 -0.603 0.000 0.895 194 K CB 0.941 33.286 32.500 -0.258 0.000 1.534 194 K HN 0.502 nan 8.250 nan 0.000 0.421 195 L N 2.306 123.057 121.223 -0.787 0.000 2.559 195 L HA 0.196 4.537 4.340 0.000 0.000 0.274 195 L C -0.443 176.323 176.870 -0.173 0.000 1.205 195 L CA 1.504 56.151 54.840 -0.321 0.000 0.907 195 L CB 0.256 42.258 42.059 -0.095 0.000 1.153 195 L HN 0.892 nan 8.230 nan 0.000 0.490 196 T N 1.400 115.889 114.554 -0.108 0.000 2.804 196 T HA 0.309 4.660 4.350 0.000 0.000 0.290 196 T C 0.700 175.383 174.700 -0.029 0.000 1.099 196 T CA -0.205 61.852 62.100 -0.072 0.000 1.011 196 T CB 0.542 69.338 68.868 -0.121 0.000 1.291 196 T HN 0.738 nan 8.240 nan 0.000 0.523 197 W N 0.323 121.554 121.300 -0.115 0.000 2.699 197 W HA 0.235 4.895 4.660 0.000 0.000 0.249 197 W C 1.465 177.992 176.519 0.013 0.000 1.280 197 W CA 0.545 57.837 57.345 -0.087 0.000 1.345 197 W CB -1.505 27.892 29.460 -0.105 0.000 1.128 197 W HN 0.801 nan 8.180 nan 0.000 0.642 198 A N 1.922 124.438 122.820 -0.507 0.000 1.902 198 A HA -0.218 4.102 4.320 0.000 0.000 0.217 198 A C 1.820 179.373 177.584 -0.052 0.000 1.181 198 A CA 2.029 53.810 52.037 -0.427 0.000 0.623 198 A CB -0.839 17.878 19.000 -0.473 0.000 0.818 198 A HN 0.151 nan 8.150 nan 0.000 0.443 199 D N -0.069 120.331 120.400 0.000 0.000 2.097 199 D HA -0.111 4.529 4.640 0.000 0.000 0.195 199 D C 2.095 178.515 176.300 0.201 0.000 0.989 199 D CA 1.616 55.693 54.000 0.128 0.000 0.827 199 D CB -0.505 40.383 40.800 0.146 0.000 0.966 199 D HN 0.251 nan 8.370 nan 0.000 0.456 200 V N 0.560 120.572 119.914 0.164 0.000 2.358 200 V HA -0.249 3.871 4.120 0.000 0.000 0.246 200 V C 2.234 178.443 176.094 0.192 0.000 1.047 200 V CA 1.224 63.650 62.300 0.209 0.000 1.035 200 V CB -0.703 31.205 31.823 0.142 0.000 0.658 200 V HN 0.139 nan 8.190 nan 0.000 0.452 201 Y N 0.074 120.453 120.300 0.131 0.000 2.145 201 Y HA -0.296 4.254 4.550 0.000 0.000 0.286 201 Y C 2.296 178.250 175.900 0.090 0.000 1.145 201 Y CA 2.074 60.236 58.100 0.102 0.000 1.148 201 Y CB -0.387 38.138 38.460 0.109 0.000 0.981 201 Y HN 0.250 nan 8.280 nan 0.000 0.507 202 F N 0.357 120.363 119.950 0.094 0.000 2.102 202 F HA -0.149 4.378 4.527 -0.000 0.000 0.298 202 F C 2.340 178.129 175.800 -0.018 0.000 1.105 202 F CA 1.518 59.551 58.000 0.055 0.000 1.239 202 F CB -0.929 38.110 39.000 0.066 0.000 0.991 202 F HN 0.066 nan 8.300 nan 0.000 0.474 203 A N -0.011 122.838 122.820 0.048 0.000 1.972 203 A HA -0.057 4.263 4.320 0.000 0.000 0.219 203 A C 2.399 179.875 177.584 -0.179 0.000 1.169 203 A CA 1.627 53.667 52.037 0.006 0.000 0.635 203 A CB -1.724 17.433 19.000 0.262 0.000 0.810 203 A HN 0.498 nan 8.150 nan 0.000 0.446 204 G N -1.399 107.131 108.800 -0.450 0.000 2.623 204 G HA2 0.139 4.100 3.960 0.000 0.000 0.214 204 G HA3 0.139 4.100 3.960 0.000 0.000 0.214 204 G C 1.180 175.724 174.900 -0.594 0.000 1.138 204 G CA 0.975 45.529 45.100 -0.911 0.000 0.794 204 G HN 0.435 nan 8.290 nan 0.000 0.535 205 I N -0.381 119.892 120.570 -0.495 0.000 4.035 205 I HA 0.198 4.368 4.170 0.000 0.000 0.321 205 I C 2.439 178.441 176.117 -0.193 0.000 1.289 205 I CA 0.589 61.698 61.300 -0.319 0.000 1.236 205 I CB 0.252 38.063 38.000 -0.315 0.000 1.076 205 I HN -0.044 nan 8.210 nan 0.000 0.418 206 T N 0.645 115.006 114.554 -0.321 0.000 2.720 206 T HA -0.167 4.183 4.350 0.000 0.000 0.268 206 T C 1.450 176.079 174.700 -0.118 0.000 1.037 206 T CA 1.919 63.832 62.100 -0.312 0.000 1.144 206 T CB -0.227 68.348 68.868 -0.488 0.000 0.864 206 T HN 0.312 nan 8.240 nan 0.000 0.444 207 D N -0.111 120.250 120.400 -0.065 0.000 2.149 207 D HA -0.088 4.552 4.640 0.000 0.000 0.198 207 D C 1.666 178.039 176.300 0.122 0.000 0.990 207 D CA 0.900 54.916 54.000 0.027 0.000 0.839 207 D CB -0.312 40.507 40.800 0.031 0.000 0.948 207 D HN 0.395 nan 8.370 nan 0.000 0.460 208 Y N 0.908 121.183 120.300 -0.042 0.000 2.220 208 Y HA -0.053 4.497 4.550 0.000 0.000 0.291 208 Y C 2.264 178.181 175.900 0.030 0.000 1.129 208 Y CA 1.093 59.199 58.100 0.011 0.000 1.161 208 Y CB -0.400 38.046 38.460 -0.024 0.000 0.997 208 Y HN -0.110 nan 8.280 nan 0.000 0.522 209 M N -0.226 119.294 119.600 -0.133 0.000 2.117 209 M HA -0.234 4.246 4.480 0.000 0.000 0.262 209 M C 1.720 177.919 176.300 -0.167 0.000 1.065 209 M CA 1.628 56.768 55.300 -0.266 0.000 1.114 209 M CB -0.415 32.047 32.600 -0.231 0.000 1.361 209 M HN 0.192 nan 8.290 nan 0.000 0.408 210 N N -0.031 118.636 118.700 -0.055 0.000 2.188 210 N HA -0.174 4.566 4.740 0.000 0.000 0.184 210 N C 1.528 177.031 175.510 -0.011 0.000 1.018 210 N CA 1.220 54.260 53.050 -0.018 0.000 0.858 210 N CB -0.580 37.919 38.487 0.021 0.000 0.989 210 N HN 0.432 nan 8.380 nan 0.000 0.426 211 Y N 1.121 121.383 120.300 -0.063 0.000 2.181 211 Y HA -0.092 4.458 4.550 0.000 0.000 0.288 211 Y C 2.262 178.097 175.900 -0.109 0.000 1.146 211 Y CA 1.577 59.655 58.100 -0.037 0.000 1.164 211 Y CB -0.155 38.343 38.460 0.063 0.000 0.982 211 Y HN -0.025 nan 8.280 nan 0.000 0.515 212 M N -1.128 118.347 119.600 -0.208 0.000 2.175 212 M HA -0.164 4.316 4.480 0.000 0.000 0.264 212 M C 1.738 177.823 176.300 -0.358 0.000 1.063 212 M CA 1.342 56.412 55.300 -0.384 0.000 1.119 212 M CB -0.185 32.124 32.600 -0.485 0.000 1.377 212 M HN 0.175 nan 8.290 nan 0.000 0.415 213 V N -0.403 119.354 119.914 -0.262 0.000 3.235 213 V HA -0.053 4.067 4.120 0.000 0.000 0.259 213 V C 0.804 176.801 176.094 -0.161 0.000 1.133 213 V CA 0.658 62.845 62.300 -0.188 0.000 1.128 213 V CB -0.543 31.206 31.823 -0.123 0.000 0.757 213 V HN 0.533 nan 8.190 nan 0.000 0.469 214 K N 0.188 120.476 120.400 -0.187 0.000 3.339 214 K HA -0.214 4.106 4.320 0.000 0.000 0.299 214 K C 0.323 176.875 176.600 -0.079 0.000 1.270 214 K CA 0.948 57.140 56.287 -0.158 0.000 0.875 214 K CB -1.091 31.305 32.500 -0.173 0.000 1.298 214 K HN 0.777 nan 8.250 nan 0.000 0.485 215 R N -0.606 119.863 120.500 -0.051 0.000 2.781 215 R HA 0.378 4.718 4.340 0.000 0.000 0.269 215 R C -1.636 174.669 176.300 0.009 0.000 1.025 215 R CA -1.114 54.978 56.100 -0.015 0.000 0.914 215 R CB 0.971 31.267 30.300 -0.007 0.000 1.236 215 R HN -0.098 nan 8.270 nan 0.000 0.465 216 D N 1.594 122.009 120.400 0.025 0.000 2.359 216 D HA 0.131 4.771 4.640 0.000 0.000 0.250 216 D C 0.938 177.285 176.300 0.079 0.000 1.264 216 D CA -0.289 53.738 54.000 0.045 0.000 0.911 216 D CB 0.703 41.528 40.800 0.040 0.000 1.056 216 D HN 0.588 nan 8.370 nan 0.000 0.499 217 L N 3.171 124.459 121.223 0.109 0.000 2.353 217 L HA -0.110 4.230 4.340 0.000 0.000 0.220 217 L C 1.863 178.911 176.870 0.297 0.000 1.133 217 L CA 0.628 55.587 54.840 0.198 0.000 0.798 217 L CB -0.120 42.079 42.059 0.234 0.000 0.922 217 L HN 0.488 nan 8.230 nan 0.000 0.445 218 L N -1.185 120.180 121.223 0.236 0.000 2.592 218 L HA 0.025 4.365 4.340 0.000 0.000 0.227 218 L C 2.018 178.988 176.870 0.165 0.000 1.127 218 L CA 0.017 55.039 54.840 0.303 0.000 0.884 218 L CB -0.239 41.965 42.059 0.242 0.000 1.065 218 L HN 0.246 nan 8.230 nan 0.000 0.457 219 E N 1.237 121.480 120.200 0.072 0.000 2.097 219 E HA -0.214 4.136 4.350 0.000 0.000 0.196 219 E C -0.619 175.902 176.600 -0.131 0.000 1.000 219 E CA 1.424 57.815 56.400 -0.015 0.000 0.804 219 E CB -0.570 29.120 29.700 -0.018 0.000 0.740 219 E HN 0.472 nan 8.360 nan 0.000 0.454 220 P HA -0.066 nan 4.420 nan 0.000 0.245 220 P C -0.710 176.154 177.300 -0.726 0.000 1.212 220 P CA 0.859 63.568 63.100 -0.652 0.000 0.774 220 P CB 0.089 31.156 31.700 -1.055 0.000 0.999 221 Y N -0.631 119.689 120.300 0.033 0.000 2.658 221 Y HA 0.277 4.826 4.550 -0.000 0.000 0.362 221 Y C -1.590 174.331 175.900 0.035 0.000 1.017 221 Y CA -2.893 55.224 58.100 0.029 0.000 1.134 221 Y CB 0.604 39.091 38.460 0.045 0.000 1.144 221 Y HN -0.015 nan 8.280 nan 0.000 0.655 222 P HA -0.199 nan 4.420 nan 0.000 0.218 222 P C 1.411 178.755 177.300 0.074 0.000 1.149 222 P CA 1.782 64.924 63.100 0.069 0.000 0.817 222 P CB 0.422 32.140 31.700 0.029 0.000 0.785 223 A N 0.053 122.914 122.820 0.069 0.000 1.930 223 A HA -0.110 4.210 4.320 0.000 0.000 0.217 223 A C 2.418 180.029 177.584 0.044 0.000 1.175 223 A CA 1.192 53.248 52.037 0.031 0.000 0.627 223 A CB -1.547 17.454 19.000 0.001 0.000 0.815 223 A HN 0.113 nan 8.150 nan 0.000 0.443 224 L N -1.376 119.903 121.223 0.094 0.000 2.046 224 L HA -0.169 4.171 4.340 0.000 0.000 0.208 224 L C 2.754 179.784 176.870 0.266 0.000 1.077 224 L CA 1.654 56.590 54.840 0.160 0.000 0.747 224 L CB -0.418 41.765 42.059 0.206 0.000 0.896 224 L HN 0.337 nan 8.230 nan 0.000 0.432 225 R N 0.568 121.190 120.500 0.204 0.000 2.105 225 R HA -0.135 4.205 4.340 0.000 0.000 0.239 225 R C 2.190 178.561 176.300 0.118 0.000 1.135 225 R CA 1.524 57.718 56.100 0.156 0.000 0.967 225 R CB -0.887 29.480 30.300 0.111 0.000 0.861 225 R HN 0.355 nan 8.270 nan 0.000 0.442 226 G N -0.791 108.060 108.800 0.085 0.000 2.418 226 G HA2 -0.210 3.750 3.960 0.000 0.000 0.217 226 G HA3 -0.210 3.750 3.960 0.000 0.000 0.217 226 G C 1.400 176.327 174.900 0.045 0.000 1.158 226 G CA 0.969 46.095 45.100 0.045 0.000 0.771 226 G HN 0.245 nan 8.290 nan 0.000 0.545 227 V N 0.528 120.481 119.914 0.066 0.000 2.295 227 V HA -0.177 3.943 4.120 0.000 0.000 0.246 227 V C 3.037 179.228 176.094 0.161 0.000 1.049 227 V CA 1.560 63.909 62.300 0.082 0.000 1.024 227 V CB -0.413 31.467 31.823 0.095 0.000 0.648 227 V HN 0.258 nan 8.190 nan 0.000 0.447 228 V N 0.199 120.238 119.914 0.209 0.000 2.295 228 V HA -0.258 3.862 4.120 0.000 0.000 0.246 228 V C 2.310 178.481 176.094 0.127 0.000 1.049 228 V CA 2.225 64.628 62.300 0.172 0.000 1.024 228 V CB -0.768 31.123 31.823 0.113 0.000 0.648 228 V HN 0.540 nan 8.190 nan 0.000 0.447 229 D N 0.518 120.977 120.400 0.099 0.000 2.123 229 D HA -0.151 4.489 4.640 0.000 0.000 0.196 229 D C 2.210 178.553 176.300 0.072 0.000 0.992 229 D CA 1.751 55.795 54.000 0.075 0.000 0.833 229 D CB -0.343 40.491 40.800 0.057 0.000 0.954 229 D HN 0.457 nan 8.370 nan 0.000 0.455 230 A N 0.580 123.443 122.820 0.072 0.000 1.898 230 A HA -0.112 4.208 4.320 0.000 0.000 0.216 230 A C 2.555 180.200 177.584 0.101 0.000 1.181 230 A CA 1.093 53.174 52.037 0.073 0.000 0.620 230 A CB -0.672 18.358 19.000 0.050 0.000 0.819 230 A HN 0.143 nan 8.150 nan 0.000 0.442 231 V N 1.030 121.019 119.914 0.126 0.000 2.295 231 V HA -0.248 3.872 4.120 0.000 0.000 0.246 231 V C 2.195 178.348 176.094 0.097 0.000 1.049 231 V CA 2.131 64.516 62.300 0.142 0.000 1.024 231 V CB -0.978 30.963 31.823 0.196 0.000 0.648 231 V HN 0.538 nan 8.190 nan 0.000 0.447 232 N N 0.557 119.313 118.700 0.093 0.000 2.289 232 N HA -0.084 4.656 4.740 0.000 0.000 0.184 232 N C 1.650 177.177 175.510 0.029 0.000 1.016 232 N CA 1.466 54.545 53.050 0.048 0.000 0.872 232 N CB -0.363 38.169 38.487 0.075 0.000 0.973 232 N HN 0.522 nan 8.380 nan 0.000 0.433 233 A N 0.355 123.203 122.820 0.046 0.000 2.169 233 A HA 0.134 4.454 4.320 0.000 0.000 0.212 233 A C 0.834 178.442 177.584 0.041 0.000 1.153 233 A CA -0.108 51.952 52.037 0.039 0.000 0.756 233 A CB -0.237 18.789 19.000 0.043 0.000 0.813 233 A HN 0.167 nan 8.150 nan 0.000 0.471 234 L N 0.842 122.099 121.223 0.057 0.000 2.499 234 L HA 0.015 4.355 4.340 0.000 0.000 0.273 234 L C 1.293 178.183 176.870 0.034 0.000 1.195 234 L CA -0.530 54.349 54.840 0.066 0.000 0.882 234 L CB 0.359 42.494 42.059 0.128 0.000 1.133 234 L HN 0.356 nan 8.230 nan 0.000 0.483 235 E N 3.814 124.024 120.200 0.018 0.000 2.086 235 E HA -0.233 4.117 4.350 0.000 0.000 0.205 235 E C -0.771 175.833 176.600 0.006 0.000 1.027 235 E CA 1.965 58.368 56.400 0.005 0.000 0.830 235 E CB -0.993 28.703 29.700 -0.006 0.000 0.751 235 E HN 0.663 nan 8.360 nan 0.000 0.456 236 P HA -0.099 nan 4.420 nan 0.000 0.219 236 P C 1.122 178.450 177.300 0.048 0.000 1.150 236 P CA 1.121 64.224 63.100 0.006 0.000 0.814 236 P CB 0.088 31.756 31.700 -0.054 0.000 0.787 237 I N 0.541 121.123 120.570 0.020 0.000 2.333 237 I HA -0.122 4.048 4.170 0.000 0.000 0.246 237 I C 2.581 178.685 176.117 -0.021 0.000 1.106 237 I CA 1.167 62.437 61.300 -0.051 0.000 1.411 237 I CB -1.281 36.627 38.000 -0.153 0.000 1.082 237 I HN 0.046 nan 8.210 nan 0.000 0.420 238 K N 1.515 121.911 120.400 -0.006 0.000 2.032 238 K HA -0.196 4.124 4.320 0.000 0.000 0.209 238 K C 2.214 178.819 176.600 0.008 0.000 1.048 238 K CA 1.855 58.141 56.287 -0.003 0.000 0.927 238 K CB -0.024 32.479 32.500 0.005 0.000 0.712 238 K HN 0.238 nan 8.250 nan 0.000 0.441 239 A N 1.438 124.281 122.820 0.039 0.000 1.902 239 A HA -0.209 4.111 4.320 0.000 0.000 0.217 239 A C 2.047 179.689 177.584 0.097 0.000 1.181 239 A CA 1.403 53.473 52.037 0.055 0.000 0.623 239 A CB -1.189 17.851 19.000 0.067 0.000 0.818 239 A HN 0.788 nan 8.150 nan 0.000 0.443 240 W N 0.524 121.805 121.300 -0.033 0.000 2.355 240 W HA -0.191 4.469 4.660 -0.000 0.000 0.309 240 W C 1.717 178.237 176.519 0.002 0.000 1.206 240 W CA 1.704 59.044 57.345 -0.009 0.000 1.284 240 W CB -0.292 29.161 29.460 -0.012 0.000 1.145 240 W HN 0.321 nan 8.180 nan 0.000 0.502 241 I N 1.252 121.680 120.570 -0.236 0.000 2.208 241 I HA -0.341 3.829 4.170 0.000 0.000 0.245 241 I C 2.436 178.383 176.117 -0.284 0.000 1.097 241 I CA 1.881 63.000 61.300 -0.302 0.000 1.363 241 I CB -0.537 37.405 38.000 -0.098 0.000 1.051 241 I HN 0.032 nan 8.210 nan 0.000 0.413 242 E N 0.316 120.409 120.200 -0.179 0.000 2.106 242 E HA -0.219 4.131 4.350 0.000 0.000 0.192 242 E C 2.185 178.677 176.600 -0.180 0.000 0.984 242 E CA 0.941 57.259 56.400 -0.137 0.000 0.806 242 E CB 0.022 29.679 29.700 -0.071 0.000 0.750 242 E HN 0.383 nan 8.360 nan 0.000 0.458 243 K N 0.988 121.255 120.400 -0.222 0.000 2.062 243 K HA -0.073 4.247 4.320 0.000 0.000 0.205 243 K C 1.034 177.414 176.600 -0.367 0.000 1.051 243 K CA 0.348 56.506 56.287 -0.215 0.000 0.941 243 K CB -0.024 32.422 32.500 -0.089 0.000 0.719 243 K HN 0.096 nan 8.250 nan 0.000 0.440 244 R N 2.087 122.146 120.500 -0.736 0.000 2.679 244 R HA 0.105 4.445 4.340 0.000 0.000 0.268 244 R C -2.593 173.486 176.300 -0.368 0.000 1.044 244 R CA -1.413 54.165 56.100 -0.871 0.000 1.105 244 R CB -0.683 28.795 30.300 -1.369 0.000 0.989 244 R HN -0.203 nan 8.270 nan 0.000 0.447 245 P HA -0.047 nan 4.420 nan 0.000 0.264 245 P C -0.782 176.463 177.300 -0.093 0.000 1.183 245 P CA -0.197 62.845 63.100 -0.097 0.000 0.763 245 P CB 0.551 32.236 31.700 -0.025 0.000 0.807 246 V N 4.440 124.311 119.914 -0.071 0.000 2.427 246 V HA 0.212 4.333 4.120 0.000 0.000 0.268 246 V C 0.557 176.632 176.094 -0.033 0.000 1.046 246 V CA 0.548 62.816 62.300 -0.054 0.000 0.970 246 V CB 0.382 32.178 31.823 -0.045 0.000 1.001 246 V HN 0.596 nan 8.190 nan 0.000 0.476 247 T N 3.458 117.994 114.554 -0.031 0.000 2.906 247 T HA 0.269 4.619 4.350 0.000 0.000 0.295 247 T C 0.934 175.613 174.700 -0.036 0.000 1.061 247 T CA -0.516 61.565 62.100 -0.031 0.000 1.000 247 T CB 2.400 71.248 68.868 -0.033 0.000 1.103 247 T HN 0.744 nan 8.240 nan 0.000 0.486 248 E N 0.571 120.747 120.200 -0.042 0.000 2.110 248 E HA -0.046 4.304 4.350 0.000 0.000 0.193 248 E C 0.548 177.062 176.600 -0.142 0.000 0.988 248 E CA 1.101 57.485 56.400 -0.026 0.000 0.804 248 E CB 0.260 29.971 29.700 0.018 0.000 0.745 248 E HN 0.393 nan 8.360 nan 0.000 0.458 249 V N 0.000 119.745 119.914 -0.282 0.000 2.409 249 V HA 0.000 4.120 4.120 0.000 0.000 0.244 249 V CA 0.000 62.037 62.300 -0.439 0.000 1.235 249 V CB 0.000 31.432 31.823 -0.651 0.000 1.184 249 V HN 0.000 nan 8.190 nan 0.000 0.556