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 3a2c_1_H DATA FIRST_RESID 47 DATA SEQUENCE HVKSGLQIKK NAIIDDYKVT SXVLGLGING KVLQIFNKRT QEKFALKMLQ DATA SEQUENCE DCPKARREVE LHWRASQCPH IVRIVDVYEN LYAGRKCLLI VMECLDGGEL DATA SEQUENCE FSRIQDRGDQ AFTEREASEI MKSIGEAIQY LHSINIAHRD VKPENLLYTS DATA SEQUENCE KRPNAILKLT DFGFAKETTS XXXXXXXXXX XXYVAPEVLX XXXYDKSCDM DATA SEQUENCE WSLGVIMYIL LCGYPPFYSN XXXXXSPGMK TRIRMGQYEF PNPEWSEVSE DATA SEQUENCE EVKMLIRNLL KTEPTQRMTI TEFMNHPWIM QSTKVPQTPL HTSRVLK 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 H HA 0.000 nan 4.556 nan 0.000 0.296 47 H C 0.000 175.345 175.328 0.028 0.000 0.993 47 H CA 0.000 56.062 56.048 0.024 0.000 1.023 47 H CB 0.000 29.776 29.762 0.023 0.000 1.292 48 V N 4.200 124.190 119.914 0.127 0.000 2.334 48 V HA 0.285 4.405 4.120 0.000 0.000 0.267 48 V C -0.255 175.875 176.094 0.060 0.000 1.040 48 V CA -0.286 62.066 62.300 0.087 0.000 0.866 48 V CB 0.663 32.533 31.823 0.079 0.000 1.019 48 V HN 0.072 nan 8.190 nan 0.000 0.468 49 K N 3.988 124.420 120.400 0.053 0.000 2.098 49 K HA 0.427 4.747 4.320 0.000 0.000 0.257 49 K C 0.376 177.033 176.600 0.094 0.000 0.999 49 K CA -0.097 56.219 56.287 0.047 0.000 0.924 49 K CB 1.683 34.188 32.500 0.007 0.000 1.028 49 K HN 0.820 nan 8.250 nan 0.000 0.466 50 S N -0.249 115.528 115.700 0.127 0.000 2.592 50 S HA 0.450 4.920 4.470 0.000 0.000 0.271 50 S C 0.507 175.287 174.600 0.301 0.000 1.326 50 S CA -0.593 57.711 58.200 0.173 0.000 1.024 50 S CB 1.104 64.404 63.200 0.167 0.000 0.921 50 S HN 0.576 nan 8.310 nan 0.000 0.527 51 G N 0.609 109.535 108.800 0.211 0.000 2.504 51 G HA2 0.483 4.443 3.960 0.000 0.000 0.288 51 G HA3 0.483 4.443 3.960 0.000 0.000 0.288 51 G C -0.577 174.322 174.900 -0.002 0.000 1.182 51 G CA -1.008 44.216 45.100 0.207 0.000 0.894 51 G HN 0.868 nan 8.290 nan 0.000 0.521 52 L N 0.468 121.487 121.223 -0.340 0.000 2.500 52 L HA 0.189 4.529 4.340 0.000 0.000 0.272 52 L C 0.294 176.827 176.870 -0.561 0.000 1.149 52 L CA 0.185 54.416 54.840 -1.015 0.000 0.897 52 L CB 0.644 42.117 42.059 -0.976 0.000 1.178 52 L HN 0.387 nan 8.230 nan 0.000 0.473 53 Q N 6.499 125.961 119.800 -0.563 0.000 2.506 53 Q HA 0.312 4.652 4.340 0.000 0.000 0.242 53 Q C -0.638 175.153 176.000 -0.348 0.000 1.060 53 Q CA -0.466 55.136 55.803 -0.335 0.000 0.826 53 Q CB 0.591 29.193 28.738 -0.226 0.000 1.169 53 Q HN 0.716 nan 8.270 nan 0.000 0.521 54 I N 3.056 123.444 120.570 -0.303 0.000 2.618 54 I HA -0.013 4.157 4.170 0.000 0.000 0.284 54 I C 0.549 176.530 176.117 -0.226 0.000 1.146 54 I CA 0.483 61.614 61.300 -0.280 0.000 1.425 54 I CB 0.504 38.383 38.000 -0.201 0.000 1.383 54 I HN 0.146 nan 8.210 nan 0.000 0.562 55 K N 5.791 126.012 120.400 -0.298 0.000 2.172 55 K HA 0.222 4.542 4.320 0.000 0.000 0.276 55 K C 0.227 176.839 176.600 0.020 0.000 1.013 55 K CA -0.615 55.560 56.287 -0.186 0.000 0.913 55 K CB 1.621 33.892 32.500 -0.381 0.000 1.055 55 K HN 0.293 nan 8.250 nan 0.000 0.461 56 K N 1.181 121.618 120.400 0.062 0.000 2.276 56 K HA 0.002 4.322 4.320 0.000 0.000 0.198 56 K C 0.110 176.780 176.600 0.116 0.000 1.052 56 K CA 0.334 56.668 56.287 0.078 0.000 0.984 56 K CB -0.121 32.397 32.500 0.029 0.000 0.836 56 K HN 0.723 nan 8.250 nan 0.000 0.490 57 N N 0.245 119.024 118.700 0.131 0.000 2.307 57 N HA 0.091 4.831 4.740 0.000 0.000 0.230 57 N C -0.437 175.118 175.510 0.075 0.000 1.297 57 N CA 0.045 53.153 53.050 0.096 0.000 0.884 57 N CB 0.518 39.059 38.487 0.091 0.000 1.115 57 N HN 0.043 nan 8.380 nan 0.000 0.436 58 A N 1.196 124.018 122.820 0.004 0.000 2.477 58 A HA 0.120 4.440 4.320 0.000 0.000 0.246 58 A C 1.209 178.684 177.584 -0.183 0.000 1.078 58 A CA -0.615 51.386 52.037 -0.059 0.000 0.770 58 A CB -0.432 18.549 19.000 -0.032 0.000 1.011 58 A HN 0.932 nan 8.150 nan 0.000 0.494 59 I N 2.901 123.256 120.570 -0.359 0.000 2.454 59 I HA -0.209 3.962 4.170 0.000 0.000 0.254 59 I C 1.822 177.800 176.117 -0.231 0.000 1.156 59 I CA 1.686 62.586 61.300 -0.667 0.000 1.433 59 I CB -0.058 37.513 38.000 -0.716 0.000 1.082 59 I HN 0.809 nan 8.210 nan 0.000 0.432 60 I N -2.259 118.243 120.570 -0.115 0.000 3.001 60 I HA -0.141 4.029 4.170 0.000 0.000 0.268 60 I C 1.452 177.553 176.117 -0.027 0.000 1.267 60 I CA 0.760 62.043 61.300 -0.028 0.000 1.472 60 I CB -0.916 37.079 38.000 -0.008 0.000 1.089 60 I HN 0.097 nan 8.210 nan 0.000 0.468 61 D N 2.453 122.824 120.400 -0.048 0.000 2.123 61 D HA -0.183 4.457 4.640 0.000 0.000 0.196 61 D C 1.671 177.931 176.300 -0.067 0.000 0.992 61 D CA 1.650 55.626 54.000 -0.041 0.000 0.833 61 D CB -0.126 40.658 40.800 -0.027 0.000 0.954 61 D HN 0.504 nan 8.370 nan 0.000 0.455 62 D N -1.698 118.644 120.400 -0.097 0.000 2.324 62 D HA 0.019 4.659 4.640 0.000 0.000 0.212 62 D C 0.143 176.159 176.300 -0.474 0.000 0.984 62 D CA 0.389 54.227 54.000 -0.270 0.000 0.885 62 D CB 0.366 41.013 40.800 -0.256 0.000 0.996 62 D HN 0.252 nan 8.370 nan 0.000 0.505 63 Y N 0.234 120.497 120.300 -0.062 0.000 2.562 63 Y HA 0.361 4.911 4.550 0.000 0.000 0.343 63 Y C 0.471 176.380 175.900 0.015 0.000 1.025 63 Y CA -1.001 57.086 58.100 -0.021 0.000 1.082 63 Y CB 1.624 40.047 38.460 -0.061 0.000 1.264 63 Y HN -0.506 nan 8.280 nan 0.000 0.478 64 K N 2.327 122.873 120.400 0.243 0.000 2.142 64 K HA 0.401 4.722 4.320 0.000 0.000 0.250 64 K C -1.190 175.527 176.600 0.194 0.000 1.148 64 K CA -0.134 56.267 56.287 0.190 0.000 1.040 64 K CB -0.075 32.551 32.500 0.210 0.000 1.569 64 K HN 0.352 nan 8.250 nan 0.000 0.361 65 V N 1.093 121.083 119.914 0.127 0.000 2.850 65 V HA 0.409 4.529 4.120 0.000 0.000 0.315 65 V C 0.670 176.809 176.094 0.076 0.000 1.064 65 V CA -0.780 61.575 62.300 0.091 0.000 0.979 65 V CB 1.680 33.526 31.823 0.040 0.000 1.039 65 V HN 0.754 nan 8.190 nan 0.000 0.452 66 T N -0.600 113.998 114.554 0.072 0.000 2.604 66 T HA 0.573 4.923 4.350 0.000 0.000 0.267 66 T C 0.040 174.785 174.700 0.075 0.000 0.923 66 T CA -0.546 61.594 62.100 0.067 0.000 1.077 66 T CB 1.579 70.484 68.868 0.063 0.000 1.392 66 T HN 0.547 nan 8.240 nan 0.000 0.531 70 L N 2.456 123.686 121.223 0.011 0.000 2.351 70 L HA 0.123 4.463 4.340 0.000 0.000 0.220 70 L C 2.100 178.920 176.870 -0.083 0.000 1.127 70 L CA 2.668 57.470 54.840 -0.064 0.000 0.786 70 L CB -1.072 41.011 42.059 0.040 0.000 0.914 70 L HN 0.615 nan 8.230 nan 0.000 0.443 71 G N -2.431 106.400 108.800 0.053 0.000 2.595 71 G HA2 -0.028 3.932 3.960 0.000 0.000 0.213 71 G HA3 -0.028 3.932 3.960 0.000 0.000 0.213 71 G C 1.401 176.317 174.900 0.027 0.000 1.141 71 G CA -0.122 45.033 45.100 0.090 0.000 0.806 71 G HN 0.202 nan 8.290 nan 0.000 0.530 72 L N 1.241 122.470 121.223 0.009 0.000 2.162 72 L HA 0.143 4.483 4.340 0.000 0.000 0.205 72 L C 2.930 179.785 176.870 -0.025 0.000 1.086 72 L CA 1.594 56.435 54.840 0.001 0.000 0.778 72 L CB -1.352 40.714 42.059 0.011 0.000 0.928 72 L HN 0.282 nan 8.230 nan 0.000 0.446 73 G N 0.189 108.957 108.800 -0.054 0.000 2.440 73 G HA2 -0.275 3.685 3.960 0.000 0.000 0.218 73 G HA3 -0.275 3.685 3.960 0.000 0.000 0.218 73 G C 1.603 176.442 174.900 -0.101 0.000 1.154 73 G CA 0.377 45.428 45.100 -0.081 0.000 0.767 73 G HN 0.240 nan 8.290 nan 0.000 0.552 74 I N 1.386 121.869 120.570 -0.146 0.000 2.286 74 I HA -0.117 4.053 4.170 0.000 0.000 0.248 74 I C 1.941 178.025 176.117 -0.057 0.000 1.115 74 I CA 1.278 62.496 61.300 -0.138 0.000 1.392 74 I CB -0.848 37.058 38.000 -0.156 0.000 1.065 74 I HN 0.205 nan 8.210 nan 0.000 0.418 75 N N 0.023 118.704 118.700 -0.031 0.000 2.550 75 N HA -0.039 4.701 4.740 0.000 0.000 0.186 75 N C 1.250 176.754 175.510 -0.010 0.000 1.110 75 N CA 0.716 53.761 53.050 -0.009 0.000 0.912 75 N CB 0.181 38.671 38.487 0.005 0.000 0.968 75 N HN 0.600 nan 8.380 nan 0.000 0.448 76 G N 0.282 109.069 108.800 -0.021 0.000 2.380 76 G HA2 -0.211 3.749 3.960 0.000 0.000 0.197 76 G HA3 -0.211 3.749 3.960 0.000 0.000 0.197 76 G C 0.045 174.941 174.900 -0.008 0.000 1.001 76 G CA -0.610 44.481 45.100 -0.015 0.000 0.668 76 G HN 0.131 nan 8.290 nan 0.000 0.483 77 K N 1.031 121.428 120.400 -0.006 0.000 2.527 77 K HA 0.335 4.655 4.320 0.000 0.000 0.278 77 K C 0.235 176.832 176.600 -0.005 0.000 0.981 77 K CA 0.356 56.644 56.287 0.001 0.000 1.009 77 K CB 0.749 33.251 32.500 0.003 0.000 0.895 77 K HN 0.093 nan 8.250 nan 0.000 0.493 78 V N 6.022 125.939 119.914 0.005 0.000 2.407 78 V HA 0.354 4.474 4.120 0.000 0.000 0.278 78 V C 0.062 176.156 176.094 0.000 0.000 1.037 78 V CA -0.624 61.678 62.300 0.003 0.000 0.900 78 V CB 1.049 32.883 31.823 0.018 0.000 0.983 78 V HN 0.570 nan 8.190 nan 0.000 0.459 79 L N 3.722 124.938 121.223 -0.012 0.000 2.354 79 L HA 0.572 4.912 4.340 0.000 0.000 0.264 79 L C -0.268 176.582 176.870 -0.032 0.000 1.008 79 L CA -0.495 54.338 54.840 -0.012 0.000 0.819 79 L CB 2.193 44.246 42.059 -0.010 0.000 1.339 79 L HN 0.590 nan 8.230 nan 0.000 0.420 80 Q N 2.821 122.598 119.800 -0.038 0.000 2.235 80 Q HA 0.730 5.070 4.340 0.000 0.000 0.250 80 Q C -1.045 174.853 176.000 -0.170 0.000 0.909 80 Q CA -0.396 55.335 55.803 -0.120 0.000 0.910 80 Q CB 1.509 30.175 28.738 -0.119 0.000 1.223 80 Q HN 0.567 nan 8.270 nan 0.000 0.432 81 I N -1.381 118.992 120.570 -0.329 0.000 3.279 81 I HA 0.619 4.789 4.170 0.000 0.000 0.315 81 I C -1.553 174.300 176.117 -0.439 0.000 1.225 81 I CA -1.266 59.902 61.300 -0.220 0.000 0.947 81 I CB 1.861 39.853 38.000 -0.014 0.000 1.293 81 I HN 0.494 nan 8.210 nan 0.000 0.468 82 F N 0.849 120.954 119.950 0.258 0.000 2.576 82 F HA 0.445 4.972 4.527 0.000 0.000 0.313 82 F C 0.021 175.978 175.800 0.261 0.000 1.078 82 F CA -0.729 57.439 58.000 0.279 0.000 0.921 82 F CB 1.561 40.658 39.000 0.161 0.000 1.232 82 F HN 0.481 nan 8.300 nan 0.000 0.459 83 N N 2.612 121.531 118.700 0.364 0.000 2.430 83 N HA 0.093 4.833 4.740 0.000 0.000 0.265 83 N C 0.806 176.338 175.510 0.036 0.000 1.100 83 N CA 0.207 53.264 53.050 0.012 0.000 0.961 83 N CB 1.058 39.548 38.487 0.006 0.000 1.075 83 N HN 0.682 nan 8.380 nan 0.000 0.478 84 K N 3.082 123.444 120.400 -0.064 0.000 2.032 84 K HA -0.232 4.088 4.320 0.000 0.000 0.218 84 K C 1.627 178.224 176.600 -0.005 0.000 1.054 84 K CA 1.836 58.109 56.287 -0.024 0.000 0.941 84 K CB 0.136 32.599 32.500 -0.062 0.000 0.720 84 K HN 0.571 nan 8.250 nan 0.000 0.449 85 R N -0.275 120.209 120.500 -0.027 0.000 2.072 85 R HA -0.038 4.302 4.340 0.000 0.000 0.221 85 R C 2.487 178.810 176.300 0.038 0.000 1.166 85 R CA 1.786 57.885 56.100 -0.001 0.000 0.917 85 R CB -0.921 29.371 30.300 -0.014 0.000 0.815 85 R HN 0.170 nan 8.270 nan 0.000 0.444 86 T N 0.640 115.227 114.554 0.055 0.000 2.751 86 T HA -0.272 4.078 4.350 0.000 0.000 0.268 86 T C 1.004 175.789 174.700 0.141 0.000 1.045 86 T CA 1.865 64.033 62.100 0.113 0.000 1.142 86 T CB -0.252 68.733 68.868 0.194 0.000 0.851 86 T HN 0.333 nan 8.240 nan 0.000 0.474 87 Q N -0.076 119.823 119.800 0.165 0.000 2.258 87 Q HA -0.187 4.154 4.340 0.000 0.000 0.167 87 Q C 0.226 176.421 176.000 0.325 0.000 0.586 87 Q CA 1.692 57.614 55.803 0.199 0.000 1.398 87 Q CB -1.486 27.320 28.738 0.113 0.000 1.415 87 Q HN 0.807 nan 8.270 nan 0.000 0.903 88 E N 1.151 121.535 120.200 0.307 0.000 2.384 88 E HA 0.094 4.444 4.350 0.000 0.000 0.266 88 E C 0.063 176.826 176.600 0.271 0.000 1.012 88 E CA -0.201 56.345 56.400 0.243 0.000 0.901 88 E CB 0.491 30.294 29.700 0.173 0.000 0.967 88 E HN 0.200 nan 8.360 nan 0.000 0.435 89 K N 3.851 124.271 120.400 0.034 0.000 2.258 89 K HA 0.111 4.432 4.320 0.000 0.000 0.264 89 K C -1.317 175.077 176.600 -0.344 0.000 1.007 89 K CA 0.231 56.368 56.287 -0.250 0.000 0.941 89 K CB 0.380 32.752 32.500 -0.214 0.000 0.966 89 K HN 0.427 nan 8.250 nan 0.000 0.480 90 F N -1.029 118.771 119.950 -0.251 0.000 2.713 90 F HA 0.447 4.974 4.527 0.000 0.000 0.311 90 F C -0.778 174.923 175.800 -0.166 0.000 1.141 90 F CA -0.739 57.186 58.000 -0.125 0.000 0.939 90 F CB 2.018 41.001 39.000 -0.028 0.000 1.325 90 F HN 0.718 nan 8.300 nan 0.000 0.453 91 A N 1.744 124.632 122.820 0.114 0.000 2.340 91 A HA 0.860 5.180 4.320 0.000 0.000 0.331 91 A C -2.102 175.474 177.584 -0.013 0.000 1.140 91 A CA -0.607 51.440 52.037 0.016 0.000 0.801 91 A CB 1.613 20.623 19.000 0.018 0.000 1.234 91 A HN 0.681 nan 8.150 nan 0.000 0.469 92 L N 1.466 122.662 121.223 -0.045 0.000 2.385 92 L HA 0.756 5.096 4.340 0.000 0.000 0.273 92 L C -0.496 176.344 176.870 -0.050 0.000 0.990 92 L CA -0.264 54.530 54.840 -0.077 0.000 0.821 92 L CB 1.705 43.697 42.059 -0.113 0.000 1.279 92 L HN 0.742 nan 8.230 nan 0.000 0.412 93 K N 5.832 126.203 120.400 -0.048 0.000 2.482 93 K HA 0.673 4.993 4.320 0.000 0.000 0.251 93 K C -1.872 174.698 176.600 -0.049 0.000 0.936 93 K CA -0.616 55.652 56.287 -0.032 0.000 0.791 93 K CB 1.633 34.135 32.500 0.004 0.000 1.213 93 K HN 0.783 nan 8.250 nan 0.000 0.428 94 M N 5.193 124.755 119.600 -0.063 0.000 2.383 94 M HA 0.483 4.963 4.480 0.000 0.000 0.325 94 M C -1.031 175.229 176.300 -0.066 0.000 1.092 94 M CA -0.930 54.319 55.300 -0.085 0.000 0.961 94 M CB 1.773 34.284 32.600 -0.149 0.000 1.672 94 M HN 0.398 nan 8.290 nan 0.000 0.438 95 L N 1.879 123.069 121.223 -0.055 0.000 2.401 95 L HA 0.451 4.791 4.340 0.000 0.000 0.266 95 L C -0.445 176.404 176.870 -0.035 0.000 0.991 95 L CA -1.007 53.807 54.840 -0.042 0.000 0.818 95 L CB 2.223 44.264 42.059 -0.030 0.000 1.321 95 L HN 0.676 nan 8.230 nan 0.000 0.413 96 Q N 1.751 121.535 119.800 -0.026 0.000 2.274 96 Q HA 0.000 4.340 4.340 0.000 0.000 0.280 96 Q C -0.482 175.513 176.000 -0.008 0.000 1.047 96 Q CA -0.040 55.758 55.803 -0.007 0.000 0.907 96 Q CB 0.767 29.506 28.738 0.002 0.000 1.171 96 Q HN 0.350 nan 8.270 nan 0.000 0.381 97 D N 1.966 122.365 120.400 -0.001 0.000 2.472 97 D HA 0.122 4.762 4.640 0.000 0.000 0.237 97 D C -0.701 175.596 176.300 -0.005 0.000 1.141 97 D CA -0.015 53.982 54.000 -0.005 0.000 0.875 97 D CB 0.419 41.218 40.800 -0.001 0.000 1.192 97 D HN 0.664 nan 8.370 nan 0.000 0.450 98 C N 1.236 120.531 119.300 -0.008 0.000 3.045 98 C HA 0.306 4.766 4.460 0.000 0.000 0.338 98 C C -2.154 172.831 174.990 -0.008 0.000 1.267 98 C CA -1.068 57.945 59.018 -0.007 0.000 1.177 98 C CB 0.611 28.346 27.740 -0.008 0.000 1.380 98 C HN 0.367 nan 8.230 nan 0.000 0.469 99 P HA -0.121 nan 4.420 nan 0.000 0.216 99 P C 1.544 178.842 177.300 -0.004 0.000 1.150 99 P CA 2.062 65.160 63.100 -0.004 0.000 0.843 99 P CB 0.087 31.786 31.700 -0.001 0.000 0.787 100 K N -0.629 119.764 120.400 -0.010 0.000 2.025 100 K HA -0.058 4.262 4.320 0.000 0.000 0.207 100 K C 2.170 178.759 176.600 -0.018 0.000 1.049 100 K CA 1.447 57.724 56.287 -0.018 0.000 0.933 100 K CB -0.751 31.729 32.500 -0.034 0.000 0.714 100 K HN 0.016 nan 8.250 nan 0.000 0.438 101 A N 1.898 124.706 122.820 -0.020 0.000 1.917 101 A HA -0.209 4.111 4.320 0.000 0.000 0.219 101 A C 2.078 179.658 177.584 -0.006 0.000 1.182 101 A CA 1.468 53.495 52.037 -0.016 0.000 0.633 101 A CB -0.366 18.623 19.000 -0.018 0.000 0.819 101 A HN 0.161 nan 8.150 nan 0.000 0.448 102 R N -0.885 119.611 120.500 -0.006 0.000 2.090 102 R HA -0.044 4.296 4.340 0.000 0.000 0.228 102 R C 2.337 178.643 176.300 0.011 0.000 1.110 102 R CA 1.332 57.429 56.100 -0.005 0.000 0.973 102 R CB -0.637 29.659 30.300 -0.008 0.000 0.869 102 R HN 0.700 nan 8.270 nan 0.000 0.440 103 R N 1.228 121.738 120.500 0.017 0.000 2.070 103 R HA -0.168 4.172 4.340 0.000 0.000 0.233 103 R C 2.112 178.446 176.300 0.058 0.000 1.137 103 R CA 1.921 58.042 56.100 0.034 0.000 0.945 103 R CB -0.146 30.171 30.300 0.028 0.000 0.845 103 R HN 0.271 nan 8.270 nan 0.000 0.430 104 E N -0.108 120.125 120.200 0.054 0.000 2.026 104 E HA -0.232 4.118 4.350 0.000 0.000 0.206 104 E C 1.855 178.525 176.600 0.117 0.000 1.028 104 E CA 2.423 58.882 56.400 0.099 0.000 0.845 104 E CB -0.222 29.523 29.700 0.075 0.000 0.772 104 E HN 0.195 nan 8.360 nan 0.000 0.462 105 V N 1.085 121.041 119.914 0.070 0.000 2.278 105 V HA -0.299 3.821 4.120 0.000 0.000 0.251 105 V C 2.535 178.682 176.094 0.089 0.000 1.062 105 V CA 2.325 64.654 62.300 0.048 0.000 1.038 105 V CB -0.810 31.002 31.823 -0.018 0.000 0.646 105 V HN 0.395 nan 8.190 nan 0.000 0.447 106 E N 0.405 120.650 120.200 0.075 0.000 2.017 106 E HA -0.190 4.160 4.350 0.000 0.000 0.193 106 E C 2.049 178.736 176.600 0.145 0.000 0.997 106 E CA 1.732 58.193 56.400 0.102 0.000 0.804 106 E CB -0.519 29.221 29.700 0.066 0.000 0.757 106 E HN 0.549 nan 8.360 nan 0.000 0.448 107 L N -0.552 120.739 121.223 0.113 0.000 2.046 107 L HA -0.158 4.182 4.340 0.000 0.000 0.208 107 L C 2.689 179.555 176.870 -0.008 0.000 1.077 107 L CA 1.694 56.595 54.840 0.101 0.000 0.747 107 L CB -0.622 41.530 42.059 0.155 0.000 0.896 107 L HN 0.366 nan 8.230 nan 0.000 0.432 108 H N -0.814 118.109 119.070 -0.246 0.000 2.387 108 H HA -0.267 4.289 4.556 0.000 0.000 0.299 108 H C 2.230 177.361 175.328 -0.329 0.000 1.090 108 H CA 1.559 57.183 56.048 -0.707 0.000 1.332 108 H CB -0.029 29.422 29.762 -0.518 0.000 1.386 108 H HN 0.445 nan 8.280 nan 0.000 0.516 109 W N 2.090 123.336 121.300 -0.091 0.000 2.358 109 W HA -0.185 4.475 4.660 0.000 0.000 0.303 109 W C 1.777 178.279 176.519 -0.029 0.000 1.208 109 W CA 1.145 58.435 57.345 -0.092 0.000 1.274 109 W CB -0.137 29.273 29.460 -0.084 0.000 1.138 109 W HN 0.231 nan 8.180 nan 0.000 0.515 110 R N 0.202 120.691 120.500 -0.019 0.000 2.096 110 R HA -0.120 4.220 4.340 0.000 0.000 0.235 110 R C 2.357 178.652 176.300 -0.008 0.000 1.127 110 R CA 1.496 57.566 56.100 -0.050 0.000 0.968 110 R CB -0.823 29.514 30.300 0.061 0.000 0.861 110 R HN 0.152 nan 8.270 nan 0.000 0.440 111 A N 0.471 123.283 122.820 -0.013 0.000 2.119 111 A HA -0.033 4.287 4.320 0.000 0.000 0.216 111 A C 2.096 179.687 177.584 0.012 0.000 1.152 111 A CA 0.872 52.983 52.037 0.123 0.000 0.708 111 A CB -0.109 18.859 19.000 -0.052 0.000 0.805 111 A HN 0.158 nan 8.150 nan 0.000 0.460 112 S N 0.310 115.913 115.700 -0.161 0.000 2.383 112 S HA -0.253 4.217 4.470 0.000 0.000 0.229 112 S C 1.955 176.390 174.600 -0.275 0.000 1.030 112 S CA 1.601 59.666 58.200 -0.225 0.000 1.002 112 S CB -0.382 62.537 63.200 -0.467 0.000 0.829 112 S HN 0.755 nan 8.310 nan 0.000 0.467 113 Q N -0.235 119.365 119.800 -0.333 0.000 2.197 113 Q HA -0.179 4.161 4.340 0.000 0.000 0.211 113 Q C 1.267 177.005 176.000 -0.438 0.000 0.993 113 Q CA 0.898 56.485 55.803 -0.361 0.000 0.883 113 Q CB -0.475 28.085 28.738 -0.297 0.000 0.916 113 Q HN 0.560 nan 8.270 nan 0.000 0.418 114 C N 3.025 121.989 119.300 -0.560 0.000 2.281 114 C HA 0.260 4.720 4.460 0.000 0.000 0.336 114 C C -1.538 173.307 174.990 -0.243 0.000 1.217 114 C CA -2.220 56.489 59.018 -0.515 0.000 1.730 114 C CB 0.378 27.711 27.740 -0.677 0.000 2.338 114 C HN 0.281 nan 8.230 nan 0.000 0.521 115 P HA -0.007 nan 4.420 nan 0.000 0.258 115 P C 0.432 177.589 177.300 -0.238 0.000 1.319 115 P CA 0.933 63.912 63.100 -0.202 0.000 0.785 115 P CB -0.341 31.226 31.700 -0.222 0.000 1.252 116 H N -0.654 118.377 119.070 -0.065 0.000 2.549 116 H HA 0.357 4.914 4.556 0.000 0.000 0.279 116 H C 0.655 175.972 175.328 -0.018 0.000 1.018 116 H CA -0.120 55.903 56.048 -0.041 0.000 1.175 116 H CB 0.521 30.259 29.762 -0.040 0.000 1.485 116 H HN 0.230 nan 8.280 nan 0.000 0.543 117 I N 0.774 121.402 120.570 0.096 0.000 2.465 117 I HA 0.088 4.258 4.170 0.000 0.000 0.291 117 I C 0.071 176.265 176.117 0.128 0.000 1.014 117 I CA -0.932 60.452 61.300 0.141 0.000 1.093 117 I CB 3.191 41.303 38.000 0.187 0.000 1.267 117 I HN -0.233 nan 8.210 nan 0.000 0.431 118 V N 7.396 127.420 119.914 0.183 0.000 2.673 118 V HA 0.096 4.216 4.120 0.000 0.000 0.303 118 V C 0.407 176.625 176.094 0.206 0.000 1.046 118 V CA 0.089 62.493 62.300 0.172 0.000 1.126 118 V CB 0.670 32.610 31.823 0.195 0.000 0.934 118 V HN 0.873 nan 8.190 nan 0.000 0.487 119 R N 6.830 127.385 120.500 0.092 0.000 2.368 119 R HA 0.516 4.856 4.340 0.000 0.000 0.302 119 R C -0.753 175.557 176.300 0.016 0.000 1.002 119 R CA -0.779 55.337 56.100 0.027 0.000 0.929 119 R CB 0.993 31.283 30.300 -0.017 0.000 1.073 119 R HN 0.705 nan 8.270 nan 0.000 0.464 120 I N 4.464 125.005 120.570 -0.048 0.000 2.416 120 I HA -0.002 4.168 4.170 0.000 0.000 0.288 120 I C 1.025 177.232 176.117 0.150 0.000 1.051 120 I CA -0.316 60.989 61.300 0.008 0.000 1.375 120 I CB 1.783 39.802 38.000 0.032 0.000 1.407 120 I HN 0.585 nan 8.210 nan 0.000 0.516 121 V N 4.623 124.607 119.914 0.118 0.000 2.575 121 V HA 0.084 4.204 4.120 0.000 0.000 0.242 121 V C 0.207 176.334 176.094 0.054 0.000 1.045 121 V CA 1.305 63.683 62.300 0.130 0.000 1.065 121 V CB -0.153 31.749 31.823 0.131 0.000 0.717 121 V HN 0.727 nan 8.190 nan 0.000 0.467 122 D N -1.456 118.917 120.400 -0.045 0.000 2.753 122 D HA 0.503 5.143 4.640 0.000 0.000 0.224 122 D C -1.356 174.780 176.300 -0.273 0.000 1.213 122 D CA -0.092 53.785 54.000 -0.203 0.000 0.833 122 D CB 3.197 43.874 40.800 -0.204 0.000 1.607 122 D HN -0.121 nan 8.370 nan 0.000 0.463 123 V N 2.179 121.841 119.914 -0.419 0.000 2.487 123 V HA 0.386 4.506 4.120 0.000 0.000 0.298 123 V C -1.078 174.723 176.094 -0.489 0.000 1.028 123 V CA -0.626 61.467 62.300 -0.344 0.000 0.860 123 V CB 1.289 32.939 31.823 -0.288 0.000 0.991 123 V HN 0.416 nan 8.190 nan 0.000 0.427 124 Y N 2.123 122.360 120.300 -0.105 0.000 2.360 124 Y HA 0.443 4.993 4.550 0.000 0.000 0.337 124 Y C 0.474 176.334 175.900 -0.067 0.000 1.039 124 Y CA -0.491 57.563 58.100 -0.075 0.000 1.109 124 Y CB 1.676 40.101 38.460 -0.058 0.000 1.201 124 Y HN 0.582 nan 8.280 nan 0.000 0.458 125 E N 3.961 124.210 120.200 0.081 0.000 2.055 125 E HA 0.278 4.628 4.350 0.000 0.000 0.274 125 E C -1.256 175.396 176.600 0.086 0.000 0.949 125 E CA -0.152 56.282 56.400 0.056 0.000 0.775 125 E CB 0.280 29.986 29.700 0.011 0.000 1.097 125 E HN 0.809 nan 8.360 nan 0.000 0.404 126 N N 3.008 121.756 118.700 0.080 0.000 2.381 126 N HA 0.343 5.083 4.740 0.000 0.000 0.294 126 N C -1.446 174.106 175.510 0.070 0.000 1.216 126 N CA -0.897 52.194 53.050 0.069 0.000 0.803 126 N CB 1.165 39.685 38.487 0.055 0.000 1.372 126 N HN 0.242 nan 8.380 nan 0.000 0.500 127 L N 2.137 123.399 121.223 0.066 0.000 2.265 127 L HA 0.334 4.674 4.340 0.000 0.000 0.288 127 L C -1.115 175.827 176.870 0.120 0.000 1.058 127 L CA -0.163 54.720 54.840 0.071 0.000 0.809 127 L CB -0.406 41.674 42.059 0.034 0.000 1.179 127 L HN 0.527 nan 8.230 nan 0.000 0.429 128 Y N 3.609 123.905 120.300 -0.007 0.000 2.331 128 Y HA 0.540 5.090 4.550 0.000 0.000 0.326 128 Y C 0.551 176.448 175.900 -0.006 0.000 1.020 128 Y CA -0.556 57.538 58.100 -0.008 0.000 1.136 128 Y CB 1.444 39.898 38.460 -0.010 0.000 1.157 128 Y HN 0.760 nan 8.280 nan 0.000 0.444 129 A N 4.016 126.590 122.820 -0.409 0.000 2.791 129 A HA -0.050 4.270 4.320 0.000 0.000 0.292 129 A C 1.728 179.272 177.584 -0.068 0.000 1.487 129 A CA 1.499 53.385 52.037 -0.252 0.000 0.760 129 A CB -2.200 16.691 19.000 -0.181 0.000 1.031 129 A HN 2.514 nan 8.150 nan 0.000 0.503 130 G N -1.187 107.582 108.800 -0.053 0.000 2.284 130 G HA2 -0.363 3.597 3.960 0.000 0.000 0.268 130 G HA3 -0.363 3.597 3.960 0.000 0.000 0.268 130 G C 0.342 175.249 174.900 0.012 0.000 0.980 130 G CA 1.542 46.631 45.100 -0.018 0.000 0.631 130 G HN 2.103 nan 8.290 nan 0.000 0.548 131 R N 0.436 120.958 120.500 0.038 0.000 2.459 131 R HA 0.602 4.942 4.340 0.000 0.000 0.281 131 R C -0.196 176.142 176.300 0.063 0.000 1.050 131 R CA -0.649 55.482 56.100 0.051 0.000 1.055 131 R CB 1.069 31.410 30.300 0.067 0.000 1.045 131 R HN 0.210 nan 8.270 nan 0.000 0.495 132 K N 1.827 122.253 120.400 0.043 0.000 2.276 132 K HA 0.216 4.536 4.320 0.000 0.000 0.285 132 K C -0.492 176.131 176.600 0.038 0.000 1.062 132 K CA -0.375 55.936 56.287 0.039 0.000 0.918 132 K CB 0.403 32.917 32.500 0.022 0.000 1.055 132 K HN 0.860 nan 8.250 nan 0.000 0.477 133 C N 2.177 121.503 119.300 0.044 0.000 3.080 133 C HA 0.673 5.133 4.460 0.000 0.000 0.307 133 C C -1.487 173.510 174.990 0.013 0.000 1.311 133 C CA -1.378 57.653 59.018 0.023 0.000 1.533 133 C CB 0.548 28.299 27.740 0.018 0.000 1.970 133 C HN 0.628 nan 8.230 nan 0.000 0.467 134 L N 2.065 123.283 121.223 -0.008 0.000 2.298 134 L HA 0.720 5.060 4.340 0.000 0.000 0.284 134 L C -0.890 175.971 176.870 -0.016 0.000 1.013 134 L CA -0.320 54.514 54.840 -0.009 0.000 0.824 134 L CB 1.169 43.216 42.059 -0.021 0.000 1.221 134 L HN 0.696 nan 8.230 nan 0.000 0.418 135 L N 6.260 127.493 121.223 0.016 0.000 2.294 135 L HA 0.517 4.857 4.340 0.000 0.000 0.283 135 L C -0.359 176.523 176.870 0.021 0.000 1.015 135 L CA -0.000 54.845 54.840 0.008 0.000 0.831 135 L CB 1.264 43.333 42.059 0.016 0.000 1.217 135 L HN 0.376 nan 8.230 nan 0.000 0.420 136 I N 3.823 124.373 120.570 -0.032 0.000 2.312 136 I HA 0.352 4.522 4.170 0.000 0.000 0.290 136 I C -0.360 175.711 176.117 -0.076 0.000 1.008 136 I CA -0.830 60.434 61.300 -0.060 0.000 1.226 136 I CB 1.508 39.470 38.000 -0.062 0.000 1.371 136 I HN 0.181 nan 8.210 nan 0.000 0.468 137 V N 7.505 127.357 119.914 -0.103 0.000 2.406 137 V HA 0.401 4.521 4.120 0.000 0.000 0.272 137 V C 0.288 176.365 176.094 -0.028 0.000 1.043 137 V CA -0.230 61.987 62.300 -0.138 0.000 0.915 137 V CB 1.044 32.680 31.823 -0.313 0.000 0.988 137 V HN 0.683 nan 8.190 nan 0.000 0.466 138 M N 3.211 122.838 119.600 0.044 0.000 2.724 138 M HA 0.470 4.950 4.480 0.000 0.000 0.310 138 M C 0.090 176.521 176.300 0.220 0.000 1.217 138 M CA -0.759 54.602 55.300 0.102 0.000 0.894 138 M CB 2.015 34.655 32.600 0.066 0.000 1.719 138 M HN 0.808 nan 8.290 nan 0.000 0.479 139 E N 0.058 120.364 120.200 0.177 0.000 2.481 139 E HA 0.064 4.414 4.350 0.000 0.000 0.263 139 E C -0.810 175.796 176.600 0.010 0.000 0.992 139 E CA -0.489 55.952 56.400 0.068 0.000 0.938 139 E CB 0.653 30.365 29.700 0.020 0.000 0.933 139 E HN 0.590 nan 8.360 nan 0.000 0.453 140 C N 5.388 124.633 119.300 -0.092 0.000 2.394 140 C HA 0.268 4.728 4.460 0.000 0.000 0.362 140 C C 0.216 175.180 174.990 -0.043 0.000 1.268 140 C CA -0.661 58.318 59.018 -0.066 0.000 1.828 140 C CB -1.281 26.384 27.740 -0.125 0.000 2.442 140 C HN 0.745 nan 8.230 nan 0.000 0.549 141 L N 6.633 127.854 121.223 -0.003 0.000 2.397 141 L HA 0.247 4.587 4.340 0.000 0.000 0.263 141 L C 0.964 177.849 176.870 0.025 0.000 1.136 141 L CA 0.100 54.950 54.840 0.018 0.000 1.019 141 L CB -0.128 41.950 42.059 0.032 0.000 1.352 141 L HN 0.706 nan 8.230 nan 0.000 0.420 142 D N 1.800 122.208 120.400 0.013 0.000 2.400 142 D HA 0.052 4.692 4.640 0.000 0.000 0.243 142 D C 1.322 177.645 176.300 0.038 0.000 1.184 142 D CA 0.204 54.214 54.000 0.017 0.000 0.853 142 D CB 0.650 41.451 40.800 0.001 0.000 0.944 142 D HN 0.630 nan 8.370 nan 0.000 0.501 143 G N -0.950 107.891 108.800 0.069 0.000 3.079 143 G HA2 0.431 4.391 3.960 0.000 0.000 0.233 143 G HA3 0.431 4.391 3.960 0.000 0.000 0.233 143 G C 0.777 175.762 174.900 0.141 0.000 1.062 143 G CA 0.285 45.446 45.100 0.102 0.000 0.809 143 G HN 0.492 nan 8.290 nan 0.000 0.535 144 G N -0.083 108.786 108.800 0.116 0.000 2.710 144 G HA2 -0.115 3.845 3.960 0.000 0.000 0.668 144 G HA3 -0.115 3.845 3.960 0.000 0.000 0.668 144 G C -0.634 174.335 174.900 0.115 0.000 1.320 144 G CA -0.716 44.448 45.100 0.107 0.000 0.860 144 G HN 0.348 nan 8.290 nan 0.000 0.538 145 E N -0.483 119.763 120.200 0.077 0.000 2.319 145 E HA 0.397 4.747 4.350 0.000 0.000 0.268 145 E C 1.541 178.169 176.600 0.047 0.000 1.050 145 E CA -0.369 56.041 56.400 0.016 0.000 0.878 145 E CB 1.698 31.398 29.700 0.001 0.000 1.066 145 E HN 0.611 nan 8.360 nan 0.000 0.406 146 L N 2.636 123.800 121.223 -0.098 0.000 1.990 146 L HA -0.217 4.123 4.340 0.000 0.000 0.213 146 L C 1.677 178.606 176.870 0.098 0.000 1.072 146 L CA 1.893 56.694 54.840 -0.065 0.000 0.755 146 L CB -0.412 41.457 42.059 -0.316 0.000 0.889 146 L HN 0.673 nan 8.230 nan 0.000 0.432 147 F N -0.762 119.180 119.950 -0.012 0.000 2.365 147 F HA -0.146 4.381 4.527 0.000 0.000 0.300 147 F C 2.598 178.373 175.800 -0.041 0.000 1.090 147 F CA 0.498 58.469 58.000 -0.049 0.000 1.408 147 F CB -0.232 38.749 39.000 -0.032 0.000 1.060 147 F HN 0.425 nan 8.300 nan 0.000 0.534 148 S N -0.031 115.774 115.700 0.175 0.000 2.458 148 S HA -0.024 4.446 4.470 0.000 0.000 0.223 148 S C 2.038 176.681 174.600 0.073 0.000 1.019 148 S CA -0.117 58.146 58.200 0.105 0.000 0.937 148 S CB -0.120 63.134 63.200 0.089 0.000 0.788 148 S HN 0.184 nan 8.310 nan 0.000 0.511 149 R N 1.128 121.687 120.500 0.097 0.000 2.070 149 R HA 0.064 4.404 4.340 0.000 0.000 0.233 149 R C 2.263 178.567 176.300 0.005 0.000 1.137 149 R CA 1.761 57.894 56.100 0.054 0.000 0.945 149 R CB -0.939 29.413 30.300 0.087 0.000 0.845 149 R HN 0.512 nan 8.270 nan 0.000 0.430 150 I N 1.576 122.131 120.570 -0.024 0.000 2.264 150 I HA -0.302 3.868 4.170 0.000 0.000 0.248 150 I C 2.435 178.471 176.117 -0.136 0.000 1.111 150 I CA 1.458 62.647 61.300 -0.184 0.000 1.382 150 I CB -0.381 37.342 38.000 -0.463 0.000 1.060 150 I HN 0.298 nan 8.210 nan 0.000 0.418 151 Q N -0.211 119.544 119.800 -0.074 0.000 2.444 151 Q HA -0.056 4.284 4.340 0.000 0.000 0.206 151 Q C 0.148 176.134 176.000 -0.023 0.000 0.948 151 Q CA 0.650 56.421 55.803 -0.053 0.000 0.946 151 Q CB -0.036 28.680 28.738 -0.037 0.000 1.027 151 Q HN 0.321 nan 8.270 nan 0.000 0.513 152 D N 1.914 122.305 120.400 -0.015 0.000 2.587 152 D HA 0.096 4.736 4.640 0.000 0.000 0.233 152 D C -0.611 175.686 176.300 -0.006 0.000 1.213 152 D CA -0.025 53.971 54.000 -0.006 0.000 0.827 152 D CB 0.282 41.082 40.800 0.000 0.000 1.006 152 D HN 0.402 nan 8.370 nan 0.000 0.490 153 R N -1.027 119.471 120.500 -0.005 0.000 2.483 153 R HA 0.766 5.106 4.340 0.000 0.000 0.303 153 R C -0.096 176.211 176.300 0.010 0.000 0.987 153 R CA -1.034 55.071 56.100 0.008 0.000 0.881 153 R CB 1.734 32.050 30.300 0.026 0.000 1.177 153 R HN -0.076 nan 8.270 nan 0.000 0.451 154 G N 1.029 109.833 108.800 0.006 0.000 2.692 154 G HA2 0.263 4.223 3.960 0.000 0.000 0.291 154 G HA3 0.263 4.223 3.960 0.000 0.000 0.291 154 G C -1.076 173.825 174.900 0.002 0.000 1.423 154 G CA -0.904 44.199 45.100 0.004 0.000 0.843 154 G HN 0.563 nan 8.290 nan 0.000 0.486 155 D N 0.352 120.751 120.400 -0.001 0.000 2.395 155 D HA 0.197 4.837 4.640 0.000 0.000 0.250 155 D C 0.527 176.829 176.300 0.004 0.000 1.203 155 D CA 0.118 54.117 54.000 -0.003 0.000 0.872 155 D CB 0.260 41.055 40.800 -0.009 0.000 0.941 155 D HN 0.126 nan 8.370 nan 0.000 0.504 156 Q N 1.053 120.862 119.800 0.014 0.000 2.315 156 Q HA 0.283 4.623 4.340 0.000 0.000 0.289 156 Q C -0.040 175.987 176.000 0.045 0.000 1.044 156 Q CA 0.030 55.849 55.803 0.027 0.000 0.920 156 Q CB 0.564 29.324 28.738 0.037 0.000 1.214 156 Q HN 0.267 nan 8.270 nan 0.000 0.392 157 A N 3.084 125.929 122.820 0.041 0.000 2.354 157 A HA 0.318 4.638 4.320 0.000 0.000 0.281 157 A C -0.745 176.905 177.584 0.109 0.000 1.174 157 A CA -0.456 51.618 52.037 0.062 0.000 0.828 157 A CB -0.155 18.860 19.000 0.024 0.000 1.099 157 A HN 0.636 nan 8.150 nan 0.000 0.516 158 F N 3.912 123.852 119.950 -0.017 0.000 2.543 158 F HA 0.356 4.883 4.527 0.000 0.000 0.375 158 F C 1.130 176.916 175.800 -0.023 0.000 1.075 158 F CA 0.653 58.644 58.000 -0.015 0.000 1.225 158 F CB 0.656 39.649 39.000 -0.012 0.000 1.099 158 F HN 0.640 nan 8.300 nan 0.000 0.561 159 T N 1.698 115.967 114.554 -0.475 0.000 2.929 159 T HA 0.234 4.584 4.350 0.000 0.000 0.284 159 T C 0.985 175.400 174.700 -0.475 0.000 1.014 159 T CA -0.558 61.326 62.100 -0.360 0.000 1.051 159 T CB 1.499 70.230 68.868 -0.229 0.000 1.028 159 T HN 0.812 nan 8.240 nan 0.000 0.485 160 E N 0.660 120.716 120.200 -0.240 0.000 2.147 160 E HA -0.293 4.057 4.350 0.000 0.000 0.199 160 E C 2.136 178.639 176.600 -0.162 0.000 1.005 160 E CA 1.371 57.701 56.400 -0.116 0.000 0.810 160 E CB -0.019 29.684 29.700 0.006 0.000 0.736 160 E HN 0.716 nan 8.360 nan 0.000 0.460 161 R N 0.599 120.963 120.500 -0.227 0.000 2.092 161 R HA -0.133 4.207 4.340 0.000 0.000 0.231 161 R C 1.958 178.069 176.300 -0.315 0.000 1.119 161 R CA 1.833 57.770 56.100 -0.271 0.000 0.970 161 R CB 0.016 30.192 30.300 -0.206 0.000 0.864 161 R HN 0.234 nan 8.270 nan 0.000 0.440 162 E N -0.041 119.926 120.200 -0.388 0.000 2.106 162 E HA -0.131 4.219 4.350 0.000 0.000 0.192 162 E C 2.009 178.411 176.600 -0.330 0.000 0.984 162 E CA 0.914 57.078 56.400 -0.393 0.000 0.806 162 E CB -0.143 29.201 29.700 -0.593 0.000 0.750 162 E HN 0.485 nan 8.360 nan 0.000 0.458 163 A N 1.159 123.723 122.820 -0.426 0.000 1.948 163 A HA -0.238 4.082 4.320 0.000 0.000 0.220 163 A C 2.321 179.888 177.584 -0.028 0.000 1.177 163 A CA 1.913 53.942 52.037 -0.013 0.000 0.636 163 A CB -0.561 18.513 19.000 0.123 0.000 0.815 163 A HN 0.185 nan 8.150 nan 0.000 0.449 164 S N -0.886 114.611 115.700 -0.338 0.000 2.371 164 S HA -0.118 4.352 4.470 0.000 0.000 0.224 164 S C 1.889 176.249 174.600 -0.401 0.000 1.029 164 S CA 1.345 59.085 58.200 -0.766 0.000 0.978 164 S CB -0.286 62.213 63.200 -1.168 0.000 0.833 164 S HN 0.684 nan 8.310 nan 0.000 0.466 165 E N 0.647 120.688 120.200 -0.265 0.000 2.110 165 E HA -0.088 4.263 4.350 0.000 0.000 0.193 165 E C 1.940 178.501 176.600 -0.064 0.000 0.988 165 E CA 1.257 57.568 56.400 -0.149 0.000 0.804 165 E CB -0.178 29.460 29.700 -0.102 0.000 0.745 165 E HN 0.531 nan 8.360 nan 0.000 0.458 166 I N 0.537 121.104 120.570 -0.006 0.000 2.163 166 I HA -0.236 3.934 4.170 0.000 0.000 0.240 166 I C 2.292 178.429 176.117 0.033 0.000 1.081 166 I CA 0.728 62.064 61.300 0.060 0.000 1.353 166 I CB -0.186 37.922 38.000 0.180 0.000 1.054 166 I HN 0.166 nan 8.210 nan 0.000 0.407 167 M N 0.507 120.155 119.600 0.081 0.000 2.267 167 M HA -0.205 4.275 4.480 0.000 0.000 0.263 167 M C 2.177 178.576 176.300 0.166 0.000 1.063 167 M CA 1.515 56.919 55.300 0.173 0.000 1.090 167 M CB -1.136 31.673 32.600 0.348 0.000 1.392 167 M HN 0.223 nan 8.290 nan 0.000 0.422 168 K N 0.144 120.559 120.400 0.024 0.000 2.155 168 K HA -0.085 4.235 4.320 0.000 0.000 0.203 168 K C 2.012 178.580 176.600 -0.053 0.000 1.052 168 K CA 1.575 57.866 56.287 0.007 0.000 0.948 168 K CB 0.190 32.638 32.500 -0.086 0.000 0.728 168 K HN 0.381 nan 8.250 nan 0.000 0.448 169 S N 0.428 116.034 115.700 -0.157 0.000 2.414 169 S HA -0.046 4.424 4.470 0.000 0.000 0.227 169 S C 2.037 176.333 174.600 -0.506 0.000 1.022 169 S CA 0.485 58.398 58.200 -0.479 0.000 0.958 169 S CB -0.420 62.523 63.200 -0.429 0.000 0.797 169 S HN 0.276 nan 8.310 nan 0.000 0.493 170 I N 2.379 122.804 120.570 -0.242 0.000 2.202 170 I HA -0.023 4.147 4.170 0.000 0.000 0.242 170 I C 2.916 178.929 176.117 -0.172 0.000 1.091 170 I CA 1.212 62.388 61.300 -0.208 0.000 1.368 170 I CB -1.033 36.878 38.000 -0.149 0.000 1.058 170 I HN 0.477 nan 8.210 nan 0.000 0.410 171 G N 0.085 108.854 108.800 -0.052 0.000 2.448 171 G HA2 -0.242 3.718 3.960 0.000 0.000 0.219 171 G HA3 -0.242 3.718 3.960 0.000 0.000 0.219 171 G C 1.539 176.441 174.900 0.004 0.000 1.127 171 G CA 0.613 45.714 45.100 0.000 0.000 0.766 171 G HN 0.371 nan 8.290 nan 0.000 0.552 172 E N 0.166 120.349 120.200 -0.028 0.000 2.072 172 E HA 0.071 4.421 4.350 0.000 0.000 0.191 172 E C 2.854 179.482 176.600 0.047 0.000 0.985 172 E CA 0.930 57.344 56.400 0.023 0.000 0.801 172 E CB -0.167 29.550 29.700 0.029 0.000 0.750 172 E HN 0.346 nan 8.360 nan 0.000 0.452 173 A N 0.986 123.792 122.820 -0.023 0.000 1.858 173 A HA -0.186 4.134 4.320 0.000 0.000 0.216 173 A C 2.028 179.608 177.584 -0.006 0.000 1.190 173 A CA 1.310 53.372 52.037 0.041 0.000 0.617 173 A CB -0.573 18.419 19.000 -0.015 0.000 0.827 173 A HN 0.230 nan 8.150 nan 0.000 0.443 174 I N 0.232 120.711 120.570 -0.152 0.000 2.335 174 I HA -0.248 3.922 4.170 0.000 0.000 0.251 174 I C 2.533 178.446 176.117 -0.339 0.000 1.129 174 I CA 1.688 62.793 61.300 -0.325 0.000 1.402 174 I CB -1.542 36.193 38.000 -0.441 0.000 1.069 174 I HN 0.572 nan 8.210 nan 0.000 0.424 175 Q N 0.020 119.741 119.800 -0.131 0.000 2.046 175 Q HA -0.264 4.076 4.340 0.000 0.000 0.200 175 Q C 2.475 178.506 176.000 0.053 0.000 0.975 175 Q CA 1.642 57.429 55.803 -0.025 0.000 0.836 175 Q CB -0.297 28.478 28.738 0.061 0.000 0.896 175 Q HN 0.498 nan 8.270 nan 0.000 0.428 176 Y N 0.928 121.228 120.300 -0.001 0.000 2.181 176 Y HA -0.234 4.316 4.550 0.000 0.000 0.288 176 Y C 1.800 177.732 175.900 0.053 0.000 1.146 176 Y CA 1.513 59.630 58.100 0.029 0.000 1.164 176 Y CB -0.282 38.196 38.460 0.030 0.000 0.982 176 Y HN 0.107 nan 8.280 nan 0.000 0.515 177 L N -0.731 120.499 121.223 0.012 0.000 1.970 177 L HA -0.315 4.025 4.340 0.000 0.000 0.212 177 L C 2.484 179.387 176.870 0.054 0.000 1.071 177 L CA 2.082 56.932 54.840 0.016 0.000 0.751 177 L CB -0.871 41.268 42.059 0.133 0.000 0.889 177 L HN 0.372 nan 8.230 nan 0.000 0.432 178 H N -1.183 117.865 119.070 -0.037 0.000 2.456 178 H HA -0.130 4.426 4.556 0.000 0.000 0.296 178 H C 2.476 177.778 175.328 -0.043 0.000 1.079 178 H CA 1.057 57.092 56.048 -0.023 0.000 1.322 178 H CB 0.151 29.916 29.762 0.006 0.000 1.388 178 H HN 0.438 nan 8.280 nan 0.000 0.538 179 S N 1.325 117.041 115.700 0.028 0.000 2.428 179 S HA -0.071 4.399 4.470 0.000 0.000 0.230 179 S C 1.700 176.242 174.600 -0.097 0.000 1.014 179 S CA 0.638 58.820 58.200 -0.029 0.000 0.957 179 S CB -0.499 62.679 63.200 -0.037 0.000 0.784 179 S HN 0.553 nan 8.310 nan 0.000 0.499 180 I N -1.518 118.932 120.570 -0.200 0.000 3.874 180 I HA 0.462 4.632 4.170 0.000 0.000 0.331 180 I C -0.194 175.887 176.117 -0.060 0.000 1.489 180 I CA -0.544 60.660 61.300 -0.160 0.000 1.187 180 I CB -1.379 36.455 38.000 -0.277 0.000 1.150 180 I HN 0.080 nan 8.210 nan 0.000 0.412 181 N N 1.637 120.328 118.700 -0.015 0.000 2.783 181 N HA -0.109 4.631 4.740 0.000 0.000 0.247 181 N C -0.762 174.767 175.510 0.033 0.000 1.089 181 N CA 0.385 53.446 53.050 0.017 0.000 0.690 181 N CB -0.750 37.748 38.487 0.019 0.000 0.991 181 N HN 0.530 nan 8.380 nan 0.000 0.552 182 I N 0.349 120.957 120.570 0.063 0.000 2.447 182 I HA 0.568 4.738 4.170 0.000 0.000 0.287 182 I C 0.071 176.288 176.117 0.166 0.000 1.023 182 I CA -0.798 60.566 61.300 0.106 0.000 1.083 182 I CB 1.772 39.859 38.000 0.145 0.000 1.245 182 I HN 0.091 nan 8.210 nan 0.000 0.434 183 A N 4.954 127.820 122.820 0.077 0.000 2.301 183 A HA 0.325 4.645 4.320 0.000 0.000 0.312 183 A C 0.558 178.205 177.584 0.104 0.000 1.182 183 A CA -0.358 51.728 52.037 0.082 0.000 0.826 183 A CB 0.530 19.459 19.000 -0.118 0.000 1.134 183 A HN 0.901 nan 8.150 nan 0.000 0.501 184 H N 2.015 121.089 119.070 0.007 0.000 2.355 184 H HA 0.011 4.567 4.556 0.000 0.000 0.303 184 H C 0.515 175.789 175.328 -0.091 0.000 1.061 184 H CA 1.721 57.688 56.048 -0.135 0.000 1.368 184 H CB 0.058 29.660 29.762 -0.265 0.000 1.412 184 H HN 0.900 nan 8.280 nan 0.000 0.523 185 R N -0.236 120.322 120.500 0.097 0.000 3.922 185 R HA -0.178 4.162 4.340 0.000 0.000 0.447 185 R C -0.553 175.729 176.300 -0.031 0.000 1.035 185 R CA 1.166 57.264 56.100 -0.002 0.000 1.289 185 R CB -1.761 28.512 30.300 -0.044 0.000 1.906 185 R HN 0.364 nan 8.270 nan 0.000 0.540 186 D N 0.253 120.753 120.400 0.166 0.000 2.940 186 D HA 0.166 4.806 4.640 0.000 0.000 0.366 186 D C -0.819 175.627 176.300 0.243 0.000 1.446 186 D CA -0.114 53.962 54.000 0.127 0.000 0.780 186 D CB 0.813 41.734 40.800 0.201 0.000 1.206 186 D HN -0.023 nan 8.370 nan 0.000 0.454 187 V N 3.116 123.096 119.914 0.110 0.000 2.370 187 V HA 0.274 4.394 4.120 0.000 0.000 0.257 187 V C 0.336 176.385 176.094 -0.076 0.000 1.064 187 V CA 0.240 62.460 62.300 -0.133 0.000 0.975 187 V CB 0.088 31.775 31.823 -0.226 0.000 1.067 187 V HN 0.226 nan 8.190 nan 0.000 0.485 188 K N 4.289 124.640 120.400 -0.081 0.000 2.536 188 K HA 0.568 4.888 4.320 0.000 0.000 0.269 188 K C -2.839 173.680 176.600 -0.135 0.000 0.965 188 K CA -1.872 54.376 56.287 -0.065 0.000 0.860 188 K CB 1.913 34.410 32.500 -0.003 0.000 1.423 188 K HN 0.001 nan 8.250 nan 0.000 0.438 189 P HA -0.268 nan 4.420 nan 0.000 0.217 189 P C 0.678 177.831 177.300 -0.246 0.000 1.151 189 P CA 1.544 64.399 63.100 -0.408 0.000 0.849 189 P CB 0.086 31.429 31.700 -0.595 0.000 0.787 190 E N -1.254 118.880 120.200 -0.110 0.000 2.338 190 E HA -0.111 4.239 4.350 0.000 0.000 0.197 190 E C 0.622 177.194 176.600 -0.047 0.000 1.007 190 E CA 0.893 57.263 56.400 -0.050 0.000 0.849 190 E CB -1.005 28.699 29.700 0.007 0.000 0.774 190 E HN 0.324 nan 8.360 nan 0.000 0.506 191 N N 0.501 119.161 118.700 -0.068 0.000 2.279 191 N HA 0.219 4.959 4.740 0.000 0.000 0.226 191 N C -0.610 174.828 175.510 -0.119 0.000 1.126 191 N CA 0.076 53.095 53.050 -0.052 0.000 0.846 191 N CB 0.619 39.102 38.487 -0.007 0.000 1.050 191 N HN 0.127 nan 8.380 nan 0.000 0.502 192 L N 1.389 122.512 121.223 -0.166 0.000 2.388 192 L HA 0.489 4.829 4.340 0.000 0.000 0.267 192 L C -0.770 175.968 176.870 -0.221 0.000 0.995 192 L CA -0.371 54.338 54.840 -0.218 0.000 0.864 192 L CB 1.219 43.103 42.059 -0.291 0.000 1.216 192 L HN -0.224 nan 8.230 nan 0.000 0.430 193 L N 1.328 122.448 121.223 -0.173 0.000 2.333 193 L HA 0.561 4.902 4.340 0.000 0.000 0.269 193 L C -0.863 175.906 176.870 -0.169 0.000 1.010 193 L CA -1.052 53.708 54.840 -0.132 0.000 0.818 193 L CB 1.675 43.717 42.059 -0.029 0.000 1.306 193 L HN 0.245 nan 8.230 nan 0.000 0.430 194 Y N 0.276 120.575 120.300 -0.002 0.000 2.309 194 Y HA 0.070 4.621 4.550 0.000 0.000 0.327 194 Y C 1.818 177.720 175.900 0.004 0.000 1.172 194 Y CA 0.084 58.187 58.100 0.006 0.000 1.280 194 Y CB 1.554 40.018 38.460 0.007 0.000 1.234 194 Y HN 0.767 nan 8.280 nan 0.000 0.512 195 T N -1.584 113.092 114.554 0.205 0.000 2.652 195 T HA -0.058 4.293 4.350 0.000 0.000 0.267 195 T C 0.516 175.264 174.700 0.080 0.000 1.039 195 T CA 1.361 63.522 62.100 0.101 0.000 1.153 195 T CB -0.392 68.519 68.868 0.071 0.000 0.863 195 T HN 0.545 nan 8.240 nan 0.000 0.428 196 S N -0.741 115.011 115.700 0.087 0.000 2.671 196 S HA 0.661 5.131 4.470 0.000 0.000 0.277 196 S C -0.207 174.391 174.600 -0.003 0.000 1.165 196 S CA -1.159 57.062 58.200 0.034 0.000 0.822 196 S CB 2.061 65.265 63.200 0.007 0.000 1.150 196 S HN -0.026 nan 8.310 nan 0.000 0.479 197 K N 0.329 120.717 120.400 -0.020 0.000 2.439 197 K HA 0.226 4.546 4.320 0.000 0.000 0.197 197 K C 0.782 177.334 176.600 -0.080 0.000 1.041 197 K CA 0.336 56.590 56.287 -0.055 0.000 0.970 197 K CB -0.277 32.206 32.500 -0.028 0.000 0.773 197 K HN 0.422 nan 8.250 nan 0.000 0.479 198 R N 0.788 121.252 120.500 -0.060 0.000 2.734 198 R HA -0.024 4.316 4.340 0.000 0.000 0.266 198 R C -1.455 174.790 176.300 -0.092 0.000 1.044 198 R CA -0.871 55.194 56.100 -0.059 0.000 1.128 198 R CB 0.232 30.511 30.300 -0.034 0.000 1.010 198 R HN 0.007 nan 8.270 nan 0.000 0.461 199 P HA -0.134 nan 4.420 nan 0.000 0.217 199 P C -0.293 176.966 177.300 -0.069 0.000 1.151 199 P CA 1.527 64.578 63.100 -0.082 0.000 0.828 199 P CB 0.144 31.814 31.700 -0.050 0.000 0.788 200 N N -0.086 118.592 118.700 -0.037 0.000 2.276 200 N HA 0.228 4.968 4.740 0.000 0.000 0.212 200 N C 0.466 175.985 175.510 0.015 0.000 1.127 200 N CA -0.253 52.793 53.050 -0.007 0.000 0.834 200 N CB 0.340 38.824 38.487 -0.004 0.000 1.014 200 N HN 0.110 nan 8.380 nan 0.000 0.491 201 A N 1.772 124.589 122.820 -0.004 0.000 2.507 201 A HA 0.250 4.571 4.320 0.000 0.000 0.235 201 A C 0.571 178.266 177.584 0.184 0.000 1.070 201 A CA -0.171 51.898 52.037 0.053 0.000 0.768 201 A CB 0.087 19.092 19.000 0.009 0.000 1.011 201 A HN 0.430 nan 8.150 nan 0.000 0.502 202 I N 0.096 120.786 120.570 0.201 0.000 2.607 202 I HA 0.701 4.871 4.170 0.000 0.000 0.305 202 I C -0.649 175.601 176.117 0.223 0.000 0.995 202 I CA -1.036 60.401 61.300 0.228 0.000 1.148 202 I CB 1.524 39.587 38.000 0.104 0.000 1.323 202 I HN 0.543 nan 8.210 nan 0.000 0.461 203 L N 5.553 126.836 121.223 0.101 0.000 2.264 203 L HA 0.518 4.858 4.340 0.000 0.000 0.289 203 L C -0.659 176.175 176.870 -0.060 0.000 1.044 203 L CA 0.256 54.947 54.840 -0.249 0.000 0.807 203 L CB 0.615 42.416 42.059 -0.431 0.000 1.192 203 L HN 0.669 nan 8.230 nan 0.000 0.425 204 K N 4.402 124.749 120.400 -0.088 0.000 2.328 204 K HA 0.516 4.836 4.320 0.000 0.000 0.246 204 K C -1.448 175.124 176.600 -0.046 0.000 0.955 204 K CA -1.081 55.203 56.287 -0.006 0.000 0.817 204 K CB 2.279 34.800 32.500 0.034 0.000 1.208 204 K HN 0.456 nan 8.250 nan 0.000 0.432 205 L N 1.872 123.085 121.223 -0.017 0.000 2.326 205 L HA 0.334 4.674 4.340 0.000 0.000 0.278 205 L C -0.199 176.704 176.870 0.055 0.000 1.092 205 L CA 0.577 55.374 54.840 -0.072 0.000 0.810 205 L CB 1.137 43.096 42.059 -0.167 0.000 1.153 205 L HN 0.846 nan 8.230 nan 0.000 0.439 206 T N -0.078 114.499 114.554 0.039 0.000 2.883 206 T HA 0.632 4.982 4.350 0.000 0.000 0.284 206 T C -0.906 173.898 174.700 0.173 0.000 1.041 206 T CA -0.579 61.615 62.100 0.157 0.000 1.007 206 T CB 1.092 70.030 68.868 0.116 0.000 1.220 206 T HN 0.631 nan 8.240 nan 0.000 0.552 207 D N -0.298 120.241 120.400 0.231 0.000 4.353 207 D HA -0.126 4.514 4.640 0.000 0.000 0.242 207 D C -1.070 175.221 176.300 -0.014 0.000 1.063 207 D CA 0.358 54.450 54.000 0.154 0.000 1.224 207 D CB -1.366 39.495 40.800 0.102 0.000 0.831 207 D HN 0.501 nan 8.370 nan 0.000 0.405 208 F N 0.520 120.414 119.950 -0.094 0.000 2.916 208 F HA 0.381 4.908 4.527 0.000 0.000 0.294 208 F C 1.988 177.691 175.800 -0.162 0.000 1.189 208 F CA -0.073 57.806 58.000 -0.202 0.000 1.369 208 F CB 0.568 39.478 39.000 -0.150 0.000 0.961 208 F HN 0.438 nan 8.300 nan 0.000 0.508 209 G N -0.836 107.900 108.800 -0.107 0.000 2.511 209 G HA2 -0.174 3.786 3.960 0.000 0.000 0.217 209 G HA3 -0.174 3.786 3.960 0.000 0.000 0.217 209 G C 1.156 175.814 174.900 -0.402 0.000 1.133 209 G CA 0.467 45.416 45.100 -0.252 0.000 0.792 209 G HN 0.321 nan 8.290 nan 0.000 0.539 210 F N 1.252 121.116 119.950 -0.144 0.000 2.695 210 F HA 0.526 5.053 4.527 0.000 0.000 0.303 210 F C 1.633 177.343 175.800 -0.150 0.000 1.091 210 F CA -0.964 56.955 58.000 -0.134 0.000 1.300 210 F CB 0.239 39.153 39.000 -0.144 0.000 1.071 210 F HN 0.090 nan 8.300 nan 0.000 0.578 211 A N 1.451 124.245 122.820 -0.043 0.000 2.520 211 A HA 0.289 4.609 4.320 0.000 0.000 0.245 211 A C 0.446 178.062 177.584 0.053 0.000 1.072 211 A CA 0.108 52.131 52.037 -0.024 0.000 0.761 211 A CB 0.168 19.225 19.000 0.095 0.000 1.004 211 A HN 0.065 nan 8.150 nan 0.000 0.499 212 K N 1.818 122.245 120.400 0.045 0.000 2.328 212 K HA 0.323 4.643 4.320 0.000 0.000 0.246 212 K C -0.694 175.933 176.600 0.046 0.000 0.955 212 K CA -0.457 55.855 56.287 0.041 0.000 0.817 212 K CB 1.572 34.083 32.500 0.017 0.000 1.208 212 K HN 0.850 nan 8.250 nan 0.000 0.432 213 E N 1.210 121.437 120.200 0.046 0.000 2.229 213 E HA 0.063 4.413 4.350 0.000 0.000 0.283 213 E C 0.613 177.237 176.600 0.039 0.000 1.030 213 E CA -0.027 56.400 56.400 0.045 0.000 0.836 213 E CB 1.143 30.871 29.700 0.047 0.000 1.068 213 E HN 0.659 nan 8.360 nan 0.000 0.401 214 T N -0.379 114.198 114.554 0.039 0.000 3.014 214 T HA -0.051 4.299 4.350 0.000 0.000 0.263 214 T C 1.239 175.987 174.700 0.079 0.000 1.078 214 T CA 0.459 62.602 62.100 0.071 0.000 1.135 214 T CB 0.324 69.240 68.868 0.081 0.000 0.895 214 T HN 0.296 nan 8.240 nan 0.000 0.480 215 T N 1.049 115.635 114.554 0.053 0.000 2.893 215 T HA 0.522 4.872 4.350 0.000 0.000 0.281 215 T C 0.456 175.177 174.700 0.035 0.000 1.027 215 T CA -0.278 61.847 62.100 0.041 0.000 0.953 215 T CB 1.252 70.139 68.868 0.033 0.000 1.434 215 T HN 0.372 nan 8.240 nan 0.000 0.597 230 V N 3.502 123.665 119.914 0.415 0.000 2.599 230 V HA 0.551 4.672 4.120 0.000 0.000 0.300 230 V C 0.340 176.516 176.094 0.136 0.000 1.034 230 V CA 0.332 62.757 62.300 0.209 0.000 1.115 230 V CB 0.097 32.045 31.823 0.208 0.000 0.934 230 V HN 0.922 nan 8.190 nan 0.000 0.485 231 A N 8.933 131.800 122.820 0.077 0.000 2.448 231 A HA 0.425 4.745 4.320 0.000 0.000 0.239 231 A C -0.985 176.617 177.584 0.031 0.000 1.080 231 A CA -0.332 51.733 52.037 0.046 0.000 0.779 231 A CB -0.182 18.834 19.000 0.027 0.000 1.026 231 A HN 0.822 nan 8.150 nan 0.000 0.499 232 P HA -0.151 nan 4.420 nan 0.000 0.219 232 P C 0.688 177.982 177.300 -0.010 0.000 1.150 232 P CA 1.595 64.696 63.100 0.003 0.000 0.814 232 P CB 0.012 31.712 31.700 0.000 0.000 0.787 233 E N 0.383 120.572 120.200 -0.018 0.000 2.077 233 E HA -0.105 4.245 4.350 0.000 0.000 0.193 233 E C 2.022 178.609 176.600 -0.021 0.000 0.989 233 E CA 1.031 57.410 56.400 -0.036 0.000 0.800 233 E CB -1.437 28.238 29.700 -0.040 0.000 0.746 233 E HN 0.014 nan 8.360 nan 0.000 0.452 234 V N 1.579 121.491 119.914 -0.003 0.000 2.720 234 V HA -0.133 3.988 4.120 0.000 0.000 0.256 234 V C 1.482 177.582 176.094 0.010 0.000 1.082 234 V CA 0.963 63.266 62.300 0.006 0.000 1.101 234 V CB -0.781 31.055 31.823 0.020 0.000 0.693 234 V HN 0.176 nan 8.190 nan 0.000 0.479 241 D N 3.312 123.204 120.400 -0.847 0.000 2.117 241 D HA -0.120 4.520 4.640 0.000 0.000 0.197 241 D C 1.202 177.085 176.300 -0.695 0.000 0.987 241 D CA 1.694 55.318 54.000 -0.627 0.000 0.829 241 D CB 0.265 40.817 40.800 -0.413 0.000 0.961 241 D HN 0.622 nan 8.370 nan 0.000 0.460 242 K N 0.632 120.309 120.400 -1.205 0.000 2.057 242 K HA -0.069 4.251 4.320 0.000 0.000 0.206 242 K C 2.224 178.659 176.600 -0.276 0.000 1.050 242 K CA 1.241 57.072 56.287 -0.761 0.000 0.935 242 K CB -0.002 32.037 32.500 -0.769 0.000 0.715 242 K HN 0.081 nan 8.250 nan 0.000 0.439 243 S N 0.302 115.869 115.700 -0.222 0.000 2.481 243 S HA -0.149 4.321 4.470 0.000 0.000 0.231 243 S C 2.184 176.807 174.600 0.038 0.000 0.996 243 S CA 0.851 59.065 58.200 0.024 0.000 0.942 243 S CB -0.680 62.592 63.200 0.121 0.000 0.768 243 S HN 0.416 nan 8.310 nan 0.000 0.520 244 C N 2.282 121.550 119.300 -0.055 0.000 2.436 244 C HA -0.117 4.343 4.460 0.000 0.000 0.277 244 C C 2.405 177.443 174.990 0.081 0.000 1.241 244 C CA 1.456 60.469 59.018 -0.009 0.000 1.721 244 C CB -1.417 26.268 27.740 -0.091 0.000 2.043 244 C HN 0.578 nan 8.230 nan 0.000 0.472 245 D N 0.347 120.782 120.400 0.057 0.000 2.158 245 D HA -0.138 4.502 4.640 0.000 0.000 0.197 245 D C 2.179 178.492 176.300 0.021 0.000 0.995 245 D CA 1.361 55.398 54.000 0.060 0.000 0.846 245 D CB -0.380 40.503 40.800 0.137 0.000 0.941 245 D HN 0.442 nan 8.370 nan 0.000 0.456 246 M N -0.643 118.994 119.600 0.062 0.000 2.175 246 M HA -0.112 4.368 4.480 0.000 0.000 0.264 246 M C 2.110 178.439 176.300 0.048 0.000 1.063 246 M CA 0.652 55.956 55.300 0.007 0.000 1.119 246 M CB -1.196 31.443 32.600 0.065 0.000 1.377 246 M HN 0.324 nan 8.290 nan 0.000 0.415 247 W N 1.380 122.657 121.300 -0.039 0.000 2.338 247 W HA -0.182 4.478 4.660 0.000 0.000 0.304 247 W C 1.842 178.342 176.519 -0.032 0.000 1.212 247 W CA 1.816 59.146 57.345 -0.024 0.000 1.264 247 W CB -0.347 29.102 29.460 -0.020 0.000 1.142 247 W HN 0.219 nan 8.180 nan 0.000 0.512 248 S N 1.270 117.032 115.700 0.102 0.000 2.383 248 S HA -0.186 4.284 4.470 0.000 0.000 0.227 248 S C 1.722 176.258 174.600 -0.106 0.000 1.026 248 S CA 1.301 59.499 58.200 -0.004 0.000 0.981 248 S CB -0.677 62.535 63.200 0.021 0.000 0.818 248 S HN 0.072 nan 8.310 nan 0.000 0.472 249 L N 1.846 122.985 121.223 -0.139 0.000 2.079 249 L HA -0.030 4.310 4.340 0.000 0.000 0.210 249 L C 2.538 179.349 176.870 -0.098 0.000 1.081 249 L CA 1.721 56.463 54.840 -0.164 0.000 0.752 249 L CB -1.696 40.148 42.059 -0.358 0.000 0.896 249 L HN 0.396 nan 8.230 nan 0.000 0.433 250 G N -1.394 107.306 108.800 -0.167 0.000 2.414 250 G HA2 -0.168 3.792 3.960 0.000 0.000 0.215 250 G HA3 -0.168 3.792 3.960 0.000 0.000 0.215 250 G C 1.672 176.440 174.900 -0.220 0.000 1.188 250 G CA 0.931 45.910 45.100 -0.201 0.000 0.783 250 G HN 0.257 nan 8.290 nan 0.000 0.537 251 V N 1.271 120.977 119.914 -0.348 0.000 2.332 251 V HA -0.163 3.957 4.120 0.000 0.000 0.248 251 V C 2.781 178.876 176.094 0.002 0.000 1.055 251 V CA 1.501 63.648 62.300 -0.255 0.000 1.038 251 V CB -0.368 31.320 31.823 -0.224 0.000 0.651 251 V HN 0.385 nan 8.190 nan 0.000 0.450 252 I N -0.802 119.788 120.570 0.033 0.000 2.252 252 I HA -0.294 3.876 4.170 0.000 0.000 0.245 252 I C 2.491 178.733 176.117 0.207 0.000 1.102 252 I CA 1.882 63.276 61.300 0.156 0.000 1.385 252 I CB -0.300 37.735 38.000 0.059 0.000 1.064 252 I HN 0.344 nan 8.210 nan 0.000 0.414 253 M N 0.097 119.786 119.600 0.147 0.000 2.080 253 M HA -0.321 4.159 4.480 0.000 0.000 0.260 253 M C 2.484 178.890 176.300 0.176 0.000 1.068 253 M CA 2.099 57.505 55.300 0.176 0.000 1.109 253 M CB -0.382 32.295 32.600 0.129 0.000 1.342 253 M HN 0.203 nan 8.290 nan 0.000 0.405 254 Y N 0.979 121.311 120.300 0.052 0.000 2.128 254 Y HA -0.240 4.310 4.550 0.000 0.000 0.284 254 Y C 1.835 177.775 175.900 0.065 0.000 1.154 254 Y CA 2.208 60.384 58.100 0.127 0.000 1.149 254 Y CB -0.378 38.061 38.460 -0.035 0.000 0.976 254 Y HN 0.262 nan 8.280 nan 0.000 0.505 255 I N -0.408 120.322 120.570 0.267 0.000 2.179 255 I HA -0.356 3.814 4.170 0.000 0.000 0.242 255 I C 2.381 178.425 176.117 -0.121 0.000 1.088 255 I CA 1.390 62.712 61.300 0.037 0.000 1.357 255 I CB -0.608 37.374 38.000 -0.030 0.000 1.051 255 I HN 0.245 nan 8.210 nan 0.000 0.409 256 L N 0.319 121.572 121.223 0.051 0.000 2.081 256 L HA -0.236 4.104 4.340 0.000 0.000 0.212 256 L C 2.287 179.185 176.870 0.046 0.000 1.080 256 L CA 1.394 56.315 54.840 0.136 0.000 0.754 256 L CB -0.404 41.857 42.059 0.337 0.000 0.893 256 L HN 0.334 nan 8.230 nan 0.000 0.433 257 L N -1.218 119.892 121.223 -0.189 0.000 2.591 257 L HA -0.065 4.275 4.340 0.000 0.000 0.228 257 L C 1.853 178.239 176.870 -0.806 0.000 1.133 257 L CA 0.246 54.783 54.840 -0.505 0.000 0.880 257 L CB -0.115 41.454 42.059 -0.816 0.000 1.033 257 L HN 0.600 nan 8.230 nan 0.000 0.450 258 C N -4.834 114.094 119.300 -0.620 0.000 4.353 258 C HA 0.561 5.021 4.460 0.000 0.000 0.551 258 C C 1.526 176.311 174.990 -0.341 0.000 1.201 258 C CA 0.328 58.950 59.018 -0.660 0.000 2.548 258 C CB 0.860 28.020 27.740 -0.965 0.000 3.594 258 C HN 0.482 nan 8.230 nan 0.000 0.452 259 G N 0.646 109.260 108.800 -0.309 0.000 2.201 259 G HA2 -0.007 3.953 3.960 0.000 0.000 0.212 259 G HA3 -0.007 3.953 3.960 0.000 0.000 0.212 259 G C -0.299 174.582 174.900 -0.032 0.000 0.994 259 G CA 0.627 45.621 45.100 -0.176 0.000 0.644 259 G HN 1.728 nan 8.290 nan 0.000 0.508 260 Y N -1.588 118.745 120.300 0.054 0.000 2.581 260 Y HA 0.822 5.372 4.550 0.000 0.000 0.345 260 Y C -2.968 173.121 175.900 0.315 0.000 1.036 260 Y CA -3.358 54.823 58.100 0.135 0.000 1.042 260 Y CB 0.516 39.053 38.460 0.127 0.000 1.289 260 Y HN 0.028 nan 8.280 nan 0.000 0.471 261 P HA 0.110 nan 4.420 nan 0.000 0.269 261 P C -2.015 175.206 177.300 -0.133 0.000 1.215 261 P CA -1.176 62.022 63.100 0.163 0.000 0.780 261 P CB 0.654 32.469 31.700 0.193 0.000 0.898 262 P HA -0.081 nan 4.420 nan 0.000 0.217 262 P C -0.277 176.353 177.300 -1.116 0.000 1.151 262 P CA 1.523 63.572 63.100 -1.752 0.000 0.828 262 P CB 0.091 30.478 31.700 -2.188 0.000 0.788 263 F N 0.042 119.797 119.950 -0.325 0.000 2.482 263 F HA 0.481 5.008 4.527 0.000 0.000 0.331 263 F C 0.374 176.114 175.800 -0.099 0.000 1.115 263 F CA -1.341 56.483 58.000 -0.293 0.000 0.955 263 F CB 1.266 40.190 39.000 -0.128 0.000 1.136 263 F HN -0.089 nan 8.300 nan 0.000 0.452 264 Y N -0.855 119.551 120.300 0.178 0.000 2.669 264 Y HA 0.746 5.296 4.550 0.000 0.000 0.335 264 Y C -0.402 175.552 175.900 0.090 0.000 1.116 264 Y CA -1.575 56.597 58.100 0.120 0.000 1.081 264 Y CB 1.185 39.700 38.460 0.092 0.000 1.297 264 Y HN 0.472 nan 8.280 nan 0.000 0.484 265 S N 0.140 116.051 115.700 0.351 0.000 2.672 265 S HA 0.404 4.875 4.470 0.000 0.000 0.276 265 S C -0.460 174.259 174.600 0.199 0.000 1.207 265 S CA -0.591 57.740 58.200 0.220 0.000 1.002 265 S CB 0.264 63.541 63.200 0.129 0.000 0.998 265 S HN 0.738 nan 8.310 nan 0.000 0.542 273 P HA 0.089 nan 4.420 nan 0.000 0.222 273 P C 1.382 178.673 177.300 -0.015 0.000 1.147 273 P CA 1.231 64.325 63.100 -0.010 0.000 0.790 273 P CB -0.251 31.444 31.700 -0.009 0.000 0.780 274 G N -0.962 107.836 108.800 -0.002 0.000 2.650 274 G HA2 -0.090 3.870 3.960 0.000 0.000 0.214 274 G HA3 -0.090 3.870 3.960 0.000 0.000 0.214 274 G C 1.501 176.395 174.900 -0.010 0.000 1.136 274 G CA 0.065 45.162 45.100 -0.005 0.000 0.789 274 G HN 0.145 nan 8.290 nan 0.000 0.536 275 M N 0.011 119.610 119.600 -0.002 0.000 2.160 275 M HA 0.057 4.537 4.480 0.000 0.000 0.264 275 M C 2.486 178.745 176.300 -0.068 0.000 1.073 275 M CA 1.104 56.400 55.300 -0.007 0.000 1.142 275 M CB -0.193 32.425 32.600 0.032 0.000 1.358 275 M HN 0.152 nan 8.290 nan 0.000 0.422 276 K N -0.843 119.516 120.400 -0.069 0.000 2.147 276 K HA -0.102 4.218 4.320 0.000 0.000 0.205 276 K C 1.822 178.345 176.600 -0.129 0.000 1.049 276 K CA 1.592 57.814 56.287 -0.109 0.000 0.936 276 K CB -0.182 32.268 32.500 -0.083 0.000 0.722 276 K HN 0.332 nan 8.250 nan 0.000 0.446 277 T N 0.838 115.336 114.554 -0.092 0.000 2.701 277 T HA -0.090 4.260 4.350 0.000 0.000 0.263 277 T C 1.820 176.456 174.700 -0.106 0.000 1.040 277 T CA 1.037 63.085 62.100 -0.086 0.000 1.147 277 T CB -0.116 68.719 68.868 -0.054 0.000 0.865 277 T HN 0.215 nan 8.240 nan 0.000 0.426 278 R N 0.306 120.749 120.500 -0.096 0.000 2.117 278 R HA -0.019 4.321 4.340 0.000 0.000 0.243 278 R C 2.383 178.530 176.300 -0.255 0.000 1.143 278 R CA 1.231 57.281 56.100 -0.084 0.000 0.968 278 R CB -0.471 29.818 30.300 -0.019 0.000 0.863 278 R HN 0.426 nan 8.270 nan 0.000 0.444 279 I N -0.234 120.063 120.570 -0.455 0.000 2.193 279 I HA -0.232 3.939 4.170 0.000 0.000 0.240 279 I C 2.594 178.444 176.117 -0.444 0.000 1.084 279 I CA 1.073 61.876 61.300 -0.829 0.000 1.365 279 I CB -0.290 37.338 38.000 -0.621 0.000 1.064 279 I HN 0.125 nan 8.210 nan 0.000 0.410 280 R N 0.314 120.646 120.500 -0.280 0.000 2.091 280 R HA -0.159 4.181 4.340 0.000 0.000 0.238 280 R C 2.253 178.478 176.300 -0.125 0.000 1.136 280 R CA 1.437 57.422 56.100 -0.192 0.000 0.959 280 R CB -0.124 30.089 30.300 -0.144 0.000 0.856 280 R HN 0.279 nan 8.270 nan 0.000 0.437 281 M N -0.973 118.566 119.600 -0.102 0.000 2.394 281 M HA 0.046 4.526 4.480 0.000 0.000 0.264 281 M C 1.058 177.361 176.300 0.005 0.000 1.073 281 M CA 1.098 56.370 55.300 -0.047 0.000 1.111 281 M CB -0.485 32.090 32.600 -0.043 0.000 1.401 281 M HN 0.415 nan 8.290 nan 0.000 0.448 282 G N 2.314 111.120 108.800 0.010 0.000 2.272 282 G HA2 -0.240 3.720 3.960 0.000 0.000 0.280 282 G HA3 -0.240 3.720 3.960 0.000 0.000 0.280 282 G C -0.274 174.816 174.900 0.317 0.000 1.067 282 G CA -0.058 45.195 45.100 0.255 0.000 0.902 282 G HN 0.578 nan 8.290 nan 0.000 0.500 283 Q N -0.392 119.549 119.800 0.234 0.000 2.421 283 Q HA 0.587 4.927 4.340 0.000 0.000 0.242 283 Q C 0.117 176.232 176.000 0.192 0.000 1.024 283 Q CA -0.539 55.314 55.803 0.085 0.000 0.891 283 Q CB 0.570 29.310 28.738 0.003 0.000 1.222 283 Q HN 0.795 nan 8.270 nan 0.000 0.483 284 Y N -0.379 119.871 120.300 -0.084 0.000 2.818 284 Y HA 0.741 5.291 4.550 0.000 0.000 0.322 284 Y C -0.702 174.936 175.900 -0.437 0.000 1.323 284 Y CA -1.336 56.551 58.100 -0.354 0.000 1.090 284 Y CB 1.436 39.451 38.460 -0.742 0.000 1.328 284 Y HN 0.515 nan 8.280 nan 0.000 0.482 285 E N -0.228 119.710 120.200 -0.436 0.000 2.427 285 E HA 0.376 4.726 4.350 0.000 0.000 0.279 285 E C -2.202 173.974 176.600 -0.708 0.000 1.120 285 E CA -0.956 55.029 56.400 -0.692 0.000 0.869 285 E CB 1.275 30.755 29.700 -0.367 0.000 1.393 285 E HN 0.520 nan 8.360 nan 0.000 0.443 286 F N 1.297 121.043 119.950 -0.340 0.000 2.366 286 F HA 0.350 4.877 4.527 0.000 0.000 0.328 286 F C -2.019 173.681 175.800 -0.166 0.000 1.180 286 F CA -1.884 55.683 58.000 -0.722 0.000 1.232 286 F CB 0.902 39.428 39.000 -0.791 0.000 1.513 286 F HN 0.058 nan 8.300 nan 0.000 0.540 287 P HA 0.009 nan 4.420 nan 0.000 0.271 287 P C -0.302 177.191 177.300 0.321 0.000 1.216 287 P CA -0.087 63.157 63.100 0.240 0.000 0.776 287 P CB 0.875 32.733 31.700 0.263 0.000 0.881 288 N N 3.514 122.343 118.700 0.214 0.000 2.444 288 N HA 0.078 4.818 4.740 0.000 0.000 0.255 288 N C -1.049 174.563 175.510 0.170 0.000 1.255 288 N CA -0.997 52.161 53.050 0.179 0.000 0.933 288 N CB 0.177 38.740 38.487 0.127 0.000 1.143 288 N HN 0.402 nan 8.380 nan 0.000 0.453 289 P HA -0.092 nan 4.420 nan 0.000 0.217 289 P C 0.953 178.250 177.300 -0.004 0.000 1.154 289 P CA 1.130 64.316 63.100 0.143 0.000 0.841 289 P CB 0.214 32.059 31.700 0.242 0.000 0.788 290 E N -0.112 120.008 120.200 -0.134 0.000 2.187 290 E HA -0.211 4.139 4.350 0.000 0.000 0.199 290 E C 1.267 177.536 176.600 -0.553 0.000 1.004 290 E CA 1.261 57.238 56.400 -0.704 0.000 0.813 290 E CB -1.348 28.146 29.700 -0.344 0.000 0.736 290 E HN 0.418 nan 8.360 nan 0.000 0.468 291 W N 1.658 122.854 121.300 -0.173 0.000 3.353 291 W HA 0.219 4.879 4.660 0.000 0.000 0.304 291 W C 2.506 178.962 176.519 -0.104 0.000 1.273 291 W CA 0.366 57.628 57.345 -0.137 0.000 1.773 291 W CB 0.203 29.651 29.460 -0.020 0.000 1.095 291 W HN 0.067 nan 8.180 nan 0.000 0.676 292 S N 0.817 116.552 115.700 0.059 0.000 2.356 292 S HA -0.175 4.295 4.470 0.000 0.000 0.223 292 S C 1.499 176.116 174.600 0.029 0.000 1.032 292 S CA 1.436 59.673 58.200 0.062 0.000 1.005 292 S CB -0.006 63.227 63.200 0.056 0.000 0.867 292 S HN 0.055 nan 8.310 nan 0.000 0.449 293 E N 1.088 121.279 120.200 -0.014 0.000 2.437 293 E HA 0.301 4.651 4.350 0.000 0.000 0.195 293 E C -0.720 175.853 176.600 -0.044 0.000 1.029 293 E CA -0.109 56.281 56.400 -0.017 0.000 0.948 293 E CB 0.680 30.376 29.700 -0.007 0.000 1.082 293 E HN 0.312 nan 8.360 nan 0.000 0.456 294 V N 1.987 121.869 119.914 -0.054 0.000 2.481 294 V HA 0.141 4.262 4.120 0.000 0.000 0.286 294 V C 0.578 176.641 176.094 -0.050 0.000 1.042 294 V CA -0.748 61.503 62.300 -0.081 0.000 0.928 294 V CB 1.615 33.360 31.823 -0.130 0.000 0.986 294 V HN 0.186 nan 8.190 nan 0.000 0.462 295 S N 2.492 118.156 115.700 -0.062 0.000 2.572 295 S HA 0.087 4.557 4.470 0.000 0.000 0.279 295 S C 0.985 175.516 174.600 -0.114 0.000 1.341 295 S CA -0.188 57.978 58.200 -0.057 0.000 1.043 295 S CB 1.123 64.316 63.200 -0.012 0.000 0.887 295 S HN 0.840 nan 8.310 nan 0.000 0.516 296 E N 1.840 121.989 120.200 -0.085 0.000 2.110 296 E HA -0.246 4.104 4.350 0.000 0.000 0.193 296 E C 1.817 178.341 176.600 -0.127 0.000 0.988 296 E CA 1.978 58.315 56.400 -0.105 0.000 0.804 296 E CB -0.377 29.292 29.700 -0.051 0.000 0.745 296 E HN 0.939 nan 8.360 nan 0.000 0.458 297 E N -0.520 119.626 120.200 -0.090 0.000 2.274 297 E HA -0.102 4.248 4.350 0.000 0.000 0.194 297 E C 1.823 178.313 176.600 -0.183 0.000 0.996 297 E CA 1.218 57.585 56.400 -0.055 0.000 0.840 297 E CB -0.108 29.615 29.700 0.039 0.000 0.772 297 E HN 0.183 nan 8.360 nan 0.000 0.491 298 V N 1.332 121.020 119.914 -0.377 0.000 2.407 298 V HA -0.164 3.956 4.120 0.000 0.000 0.245 298 V C 2.205 177.995 176.094 -0.506 0.000 1.041 298 V CA 1.838 63.715 62.300 -0.705 0.000 1.040 298 V CB -0.459 30.857 31.823 -0.844 0.000 0.671 298 V HN 0.189 nan 8.190 nan 0.000 0.455 299 K N -0.409 119.708 120.400 -0.472 0.000 2.057 299 K HA -0.134 4.186 4.320 0.000 0.000 0.207 299 K C 2.232 178.679 176.600 -0.255 0.000 1.049 299 K CA 1.391 57.272 56.287 -0.677 0.000 0.931 299 K CB -0.255 31.699 32.500 -0.911 0.000 0.714 299 K HN 0.257 nan 8.250 nan 0.000 0.440 300 M N 0.508 120.015 119.600 -0.154 0.000 2.132 300 M HA -0.102 4.378 4.480 0.000 0.000 0.263 300 M C 2.289 178.580 176.300 -0.015 0.000 1.065 300 M CA 1.171 56.456 55.300 -0.025 0.000 1.122 300 M CB -0.844 31.759 32.600 0.005 0.000 1.365 300 M HN 0.159 nan 8.290 nan 0.000 0.411 301 L N 0.620 121.778 121.223 -0.110 0.000 2.046 301 L HA -0.115 4.225 4.340 0.000 0.000 0.208 301 L C 2.156 178.969 176.870 -0.095 0.000 1.077 301 L CA 1.648 56.394 54.840 -0.156 0.000 0.747 301 L CB -0.612 41.150 42.059 -0.495 0.000 0.896 301 L HN 0.185 nan 8.230 nan 0.000 0.432 302 I N -0.644 119.853 120.570 -0.123 0.000 2.226 302 I HA -0.309 3.861 4.170 0.000 0.000 0.245 302 I C 2.637 178.783 176.117 0.048 0.000 1.100 302 I CA 1.271 62.550 61.300 -0.035 0.000 1.374 302 I CB -0.356 37.663 38.000 0.032 0.000 1.057 302 I HN 0.270 nan 8.210 nan 0.000 0.413 303 R N 0.433 121.025 120.500 0.152 0.000 2.127 303 R HA -0.192 4.148 4.340 0.000 0.000 0.238 303 R C 2.177 178.567 176.300 0.149 0.000 1.134 303 R CA 1.390 57.630 56.100 0.233 0.000 0.975 303 R CB -0.417 30.013 30.300 0.216 0.000 0.865 303 R HN 0.472 nan 8.270 nan 0.000 0.447 304 N N 0.870 119.629 118.700 0.099 0.000 2.220 304 N HA -0.068 4.672 4.740 0.000 0.000 0.182 304 N C 1.835 177.405 175.510 0.100 0.000 1.023 304 N CA 0.845 53.958 53.050 0.105 0.000 0.856 304 N CB 0.111 38.661 38.487 0.105 0.000 0.997 304 N HN 0.131 nan 8.380 nan 0.000 0.429 305 L N 0.923 122.181 121.223 0.059 0.000 2.042 305 L HA -0.108 4.232 4.340 0.000 0.000 0.210 305 L C 1.702 178.566 176.870 -0.010 0.000 1.076 305 L CA 0.909 55.764 54.840 0.025 0.000 0.749 305 L CB -0.271 41.765 42.059 -0.037 0.000 0.893 305 L HN 0.163 nan 8.230 nan 0.000 0.432 306 L N -0.106 121.051 121.223 -0.109 0.000 2.737 306 L HA 0.073 4.414 4.340 0.000 0.000 0.236 306 L C 0.542 177.576 176.870 0.272 0.000 1.219 306 L CA -0.178 54.513 54.840 -0.249 0.000 1.021 306 L CB -0.377 41.314 42.059 -0.613 0.000 1.291 306 L HN 0.086 nan 8.230 nan 0.000 0.470 307 K N 0.106 120.686 120.400 0.301 0.000 2.382 307 K HA 0.062 4.382 4.320 0.000 0.000 0.275 307 K C 1.093 177.911 176.600 0.363 0.000 1.009 307 K CA -0.018 56.449 56.287 0.301 0.000 0.970 307 K CB 1.540 34.160 32.500 0.201 0.000 0.934 307 K HN -0.024 nan 8.250 nan 0.000 0.479 308 T N 1.260 115.965 114.554 0.251 0.000 2.777 308 T HA -0.142 4.208 4.350 0.000 0.000 0.266 308 T C 0.502 175.227 174.700 0.042 0.000 1.040 308 T CA 1.215 63.386 62.100 0.118 0.000 1.141 308 T CB -0.027 68.879 68.868 0.063 0.000 0.868 308 T HN 0.463 nan 8.240 nan 0.000 0.444 309 E N 2.551 122.791 120.200 0.067 0.000 2.129 309 E HA 0.105 4.455 4.350 0.000 0.000 0.283 309 E C -1.634 175.007 176.600 0.068 0.000 1.080 309 E CA -2.611 53.815 56.400 0.044 0.000 0.867 309 E CB 1.149 30.876 29.700 0.044 0.000 1.056 309 E HN 0.095 nan 8.360 nan 0.000 0.404 310 P HA -0.178 nan 4.420 nan 0.000 0.216 310 P C 0.879 178.240 177.300 0.102 0.000 1.150 310 P CA 1.475 64.625 63.100 0.083 0.000 0.837 310 P CB -0.084 31.651 31.700 0.058 0.000 0.786 311 T N -3.132 111.467 114.554 0.075 0.000 3.007 311 T HA -0.120 4.230 4.350 0.000 0.000 0.270 311 T C 1.957 176.699 174.700 0.071 0.000 1.107 311 T CA 0.870 63.010 62.100 0.066 0.000 1.118 311 T CB -0.806 68.082 68.868 0.032 0.000 0.889 311 T HN 0.185 nan 8.240 nan 0.000 0.506 312 Q N 0.098 119.946 119.800 0.079 0.000 2.389 312 Q HA 0.169 4.509 4.340 0.000 0.000 0.204 312 Q C 0.961 177.024 176.000 0.106 0.000 0.944 312 Q CA 0.128 55.982 55.803 0.085 0.000 0.908 312 Q CB 0.209 28.999 28.738 0.086 0.000 1.002 312 Q HN 0.506 nan 8.270 nan 0.000 0.493 313 R N 0.479 121.054 120.500 0.124 0.000 2.641 313 R HA 0.171 4.511 4.340 0.000 0.000 0.269 313 R C -0.010 176.370 176.300 0.134 0.000 1.074 313 R CA -0.183 56.002 56.100 0.142 0.000 1.133 313 R CB 0.519 30.919 30.300 0.167 0.000 1.029 313 R HN 0.155 nan 8.270 nan 0.000 0.488 314 M N 2.082 121.767 119.600 0.141 0.000 2.228 314 M HA 0.050 4.530 4.480 0.000 0.000 0.351 314 M C 0.131 176.525 176.300 0.158 0.000 1.233 314 M CA 0.048 55.441 55.300 0.154 0.000 1.129 314 M CB 0.952 33.662 32.600 0.184 0.000 1.604 314 M HN 0.743 nan 8.290 nan 0.000 0.457 315 T N 1.513 116.162 114.554 0.159 0.000 2.754 315 T HA 0.150 4.500 4.350 0.000 0.000 0.286 315 T C 0.886 175.697 174.700 0.184 0.000 0.997 315 T CA -0.769 61.430 62.100 0.165 0.000 0.982 315 T CB 0.740 69.698 68.868 0.150 0.000 1.027 315 T HN 0.724 nan 8.240 nan 0.000 0.529 316 I N 0.585 121.264 120.570 0.181 0.000 2.546 316 I HA -0.016 4.154 4.170 0.000 0.000 0.255 316 I C 2.361 178.606 176.117 0.215 0.000 1.163 316 I CA 1.533 62.919 61.300 0.142 0.000 1.457 316 I CB -0.953 37.084 38.000 0.062 0.000 1.092 316 I HN 0.879 nan 8.210 nan 0.000 0.434 317 T N 0.464 115.127 114.554 0.182 0.000 2.770 317 T HA -0.123 4.227 4.350 0.000 0.000 0.263 317 T C 1.671 176.478 174.700 0.178 0.000 1.039 317 T CA 1.595 63.792 62.100 0.162 0.000 1.142 317 T CB -0.204 68.737 68.868 0.122 0.000 0.868 317 T HN 0.461 nan 8.240 nan 0.000 0.435 318 E N 0.326 120.637 120.200 0.185 0.000 2.204 318 E HA -0.066 4.284 4.350 0.000 0.000 0.194 318 E C 1.835 178.583 176.600 0.247 0.000 0.989 318 E CA 0.683 57.192 56.400 0.182 0.000 0.824 318 E CB -0.246 29.551 29.700 0.163 0.000 0.756 318 E HN 0.529 nan 8.360 nan 0.000 0.477 319 F N 1.248 121.267 119.950 0.114 0.000 2.113 319 F HA -0.158 4.369 4.527 0.000 0.000 0.297 319 F C 2.139 178.016 175.800 0.129 0.000 1.103 319 F CA 1.144 59.213 58.000 0.114 0.000 1.248 319 F CB 0.068 39.111 39.000 0.072 0.000 0.999 319 F HN -0.092 nan 8.300 nan 0.000 0.475 320 M N 0.456 120.235 119.600 0.299 0.000 2.394 320 M HA -0.100 4.380 4.480 0.000 0.000 0.264 320 M C 1.081 177.415 176.300 0.055 0.000 1.073 320 M CA 0.984 56.377 55.300 0.156 0.000 1.111 320 M CB -1.256 31.468 32.600 0.207 0.000 1.401 320 M HN 0.207 nan 8.290 nan 0.000 0.448 321 N N -0.859 117.890 118.700 0.082 0.000 2.373 321 N HA -0.021 4.719 4.740 0.000 0.000 0.181 321 N C 0.379 175.918 175.510 0.048 0.000 1.082 321 N CA 0.161 53.243 53.050 0.054 0.000 0.885 321 N CB -0.437 38.086 38.487 0.060 0.000 0.977 321 N HN 0.465 nan 8.380 nan 0.000 0.462 322 H N 1.628 120.669 119.070 -0.049 0.000 2.886 322 H HA 0.071 4.627 4.556 0.000 0.000 0.329 322 H C -1.435 173.870 175.328 -0.038 0.000 1.044 322 H CA -1.168 54.856 56.048 -0.040 0.000 1.456 322 H CB 1.357 31.078 29.762 -0.068 0.000 1.464 322 H HN -0.066 nan 8.280 nan 0.000 0.573 323 P HA -0.202 nan 4.420 nan 0.000 0.216 323 P C 0.925 178.318 177.300 0.156 0.000 1.150 323 P CA 1.278 64.385 63.100 0.012 0.000 0.843 323 P CB -0.086 31.567 31.700 -0.079 0.000 0.787 324 W N -0.470 120.982 121.300 0.254 0.000 2.465 324 W HA -0.070 4.590 4.660 0.000 0.000 0.268 324 W C 1.506 177.993 176.519 -0.053 0.000 1.242 324 W CA 1.071 58.469 57.345 0.089 0.000 1.248 324 W CB -0.144 29.355 29.460 0.065 0.000 1.118 324 W HN -0.172 nan 8.180 nan 0.000 0.587 325 I N -0.482 120.081 120.570 -0.010 0.000 3.172 325 I HA -0.053 4.117 4.170 0.000 0.000 0.278 325 I C 2.109 178.110 176.117 -0.193 0.000 1.174 325 I CA 0.799 61.948 61.300 -0.252 0.000 1.445 325 I CB -0.921 36.815 38.000 -0.441 0.000 1.175 325 I HN 0.039 nan 8.210 nan 0.000 0.447 326 M N 0.135 119.675 119.600 -0.100 0.000 2.506 326 M HA -0.026 4.455 4.480 0.000 0.000 0.260 326 M C 0.055 176.305 176.300 -0.083 0.000 1.104 326 M CA 1.239 56.497 55.300 -0.070 0.000 1.112 326 M CB 0.322 32.903 32.600 -0.031 0.000 1.401 326 M HN 0.118 nan 8.290 nan 0.000 0.473 327 Q N -0.395 119.339 119.800 -0.111 0.000 3.230 327 Q HA 0.205 4.545 4.340 0.000 0.000 0.303 327 Q C 0.547 176.433 176.000 -0.189 0.000 0.884 327 Q CA -0.298 55.434 55.803 -0.118 0.000 0.859 327 Q CB 1.032 29.724 28.738 -0.077 0.000 1.432 327 Q HN 0.283 nan 8.270 nan 0.000 0.403 328 S N -0.533 115.015 115.700 -0.253 0.000 2.368 328 S HA -0.179 4.291 4.470 0.000 0.000 0.225 328 S C 1.863 176.320 174.600 -0.238 0.000 1.030 328 S CA 1.734 59.724 58.200 -0.350 0.000 0.999 328 S CB -0.177 62.821 63.200 -0.338 0.000 0.844 328 S HN 0.483 nan 8.310 nan 0.000 0.459 329 T N 2.417 116.873 114.554 -0.164 0.000 2.684 329 T HA -0.231 4.119 4.350 0.000 0.000 0.267 329 T C 1.569 176.206 174.700 -0.105 0.000 1.032 329 T CA 2.134 64.163 62.100 -0.117 0.000 1.155 329 T CB -0.402 68.415 68.868 -0.086 0.000 0.857 329 T HN 0.762 nan 8.240 nan 0.000 0.457 330 K N 1.609 121.946 120.400 -0.105 0.000 2.446 330 K HA 0.278 4.598 4.320 0.000 0.000 0.203 330 K C 0.235 176.789 176.600 -0.075 0.000 1.027 330 K CA -0.395 55.847 56.287 -0.076 0.000 1.166 330 K CB 0.189 32.656 32.500 -0.055 0.000 0.869 330 K HN 0.314 nan 8.250 nan 0.000 0.504 331 V N -0.891 118.949 119.914 -0.122 0.000 2.617 331 V HA 0.573 4.693 4.120 0.000 0.000 0.298 331 V C -2.501 173.545 176.094 -0.079 0.000 1.048 331 V CA -2.629 59.612 62.300 -0.097 0.000 0.964 331 V CB 0.862 32.556 31.823 -0.215 0.000 1.004 331 V HN 0.086 nan 8.190 nan 0.000 0.466 332 P HA 0.104 nan 4.420 nan 0.000 0.268 332 P C -0.526 176.738 177.300 -0.060 0.000 1.208 332 P CA 0.111 63.190 63.100 -0.034 0.000 0.777 332 P CB 0.424 32.119 31.700 -0.009 0.000 0.875 333 Q N 0.051 119.813 119.800 -0.063 0.000 2.399 333 Q HA 0.098 4.438 4.340 0.000 0.000 0.307 333 Q C 0.258 176.219 176.000 -0.066 0.000 0.933 333 Q CA -0.137 55.618 55.803 -0.080 0.000 0.995 333 Q CB -0.447 28.248 28.738 -0.073 0.000 1.191 333 Q HN 0.517 nan 8.270 nan 0.000 0.426 334 T N -0.396 114.124 114.554 -0.056 0.000 2.853 334 T HA 0.200 4.550 4.350 0.000 0.000 0.298 334 T C -2.164 172.505 174.700 -0.053 0.000 0.978 334 T CA -1.583 60.491 62.100 -0.043 0.000 1.152 334 T CB 0.554 69.401 68.868 -0.035 0.000 0.914 334 T HN 0.052 nan 8.240 nan 0.000 0.539 335 P HA 0.232 nan 4.420 nan 0.000 0.268 335 P C -0.873 176.439 177.300 0.021 0.000 1.205 335 P CA -0.568 62.529 63.100 -0.006 0.000 0.771 335 P CB 0.551 32.257 31.700 0.010 0.000 0.858 336 L N 3.308 124.559 121.223 0.046 0.000 2.334 336 L HA 0.298 4.638 4.340 0.000 0.000 0.273 336 L C 1.393 178.378 176.870 0.191 0.000 1.013 336 L CA -0.536 54.338 54.840 0.056 0.000 0.816 336 L CB 0.487 42.565 42.059 0.031 0.000 1.278 336 L HN 0.347 nan 8.230 nan 0.000 0.431 337 H N 0.004 119.024 119.070 -0.084 0.000 2.553 337 H HA 0.058 4.614 4.556 0.000 0.000 0.269 337 H C 1.392 176.691 175.328 -0.048 0.000 1.011 337 H CA 0.442 56.460 56.048 -0.050 0.000 1.150 337 H CB -0.531 29.207 29.762 -0.040 0.000 1.339 337 H HN 0.596 nan 8.280 nan 0.000 0.604 338 T N -0.999 113.594 114.554 0.065 0.000 2.708 338 T HA -0.197 4.153 4.350 0.000 0.000 0.266 338 T C 2.283 176.946 174.700 -0.062 0.000 1.037 338 T CA 1.825 63.908 62.100 -0.028 0.000 1.146 338 T CB -0.114 68.754 68.868 -0.000 0.000 0.865 338 T HN 0.390 nan 8.240 nan 0.000 0.435 339 S N 0.809 116.490 115.700 -0.033 0.000 2.395 339 S HA -0.071 4.399 4.470 0.000 0.000 0.225 339 S C 2.212 176.792 174.600 -0.034 0.000 1.027 339 S CA 0.848 59.009 58.200 -0.065 0.000 0.965 339 S CB -0.092 63.086 63.200 -0.036 0.000 0.812 339 S HN 0.625 nan 8.310 nan 0.000 0.482 340 R N 0.553 121.048 120.500 -0.010 0.000 2.070 340 R HA 0.039 4.379 4.340 0.000 0.000 0.233 340 R C 1.975 178.275 176.300 -0.000 0.000 1.137 340 R CA 1.649 57.743 56.100 -0.010 0.000 0.945 340 R CB -1.151 29.137 30.300 -0.019 0.000 0.845 340 R HN 0.270 nan 8.270 nan 0.000 0.430 341 V N 1.593 121.521 119.914 0.024 0.000 2.568 341 V HA -0.142 3.978 4.120 0.000 0.000 0.253 341 V C 1.452 177.554 176.094 0.013 0.000 1.072 341 V CA 1.015 63.344 62.300 0.047 0.000 1.084 341 V CB -0.487 31.406 31.823 0.117 0.000 0.676 341 V HN 0.208 nan 8.190 nan 0.000 0.469 342 L N 2.194 123.398 121.223 -0.032 0.000 3.168 342 L HA 0.127 4.467 4.340 0.000 0.000 0.253 342 L C 0.483 177.335 176.870 -0.030 0.000 1.384 342 L CA 0.748 55.550 54.840 -0.064 0.000 1.131 342 L CB -1.867 40.118 42.059 -0.124 0.000 1.552 342 L HN 0.509 nan 8.230 nan 0.000 0.431 343 K N 0.000 120.393 120.400 -0.012 0.000 2.780 343 K HA 0.000 4.320 4.320 0.000 0.000 0.191 343 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 343 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 343 K HN 0.000 nan 8.250 nan 0.000 0.543