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 2fs9_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGQEAPRS KWPWQVSLRV HYWMHFcGGS LIHPQWVLTA AHcVDLAALR DATA SEQUENCE VQLREQHLYY XXXQDQLLPV SRIIVHPQFY TAQIGADIAL LELEEPVKVS DATA SEQUENCE SHVHTVTLPP ASETFPPGMP cWVTGWGDVD NDXERLPFPL KQVKVPIMEN DATA SEQUENCE HIcDAKYVRI VRDDMLcAGN TRRDScQGDS GGPLVcKVNG TWLQAGVVSW DATA SEQUENCE GEXGcQPNRP GIYTRVTYYL DWIHHYVPK 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.129 176.117 0.020 0.000 1.063 16 I CA 0.000 61.305 61.300 0.009 0.000 1.566 16 I CB 0.000 37.987 38.000 -0.022 0.000 1.214 17 V N 4.048 123.971 119.914 0.015 0.000 2.439 17 V HA 0.659 4.779 4.120 -0.000 0.000 0.282 17 V C 1.201 177.300 176.094 0.008 0.000 1.039 17 V CA 0.492 62.801 62.300 0.015 0.000 0.913 17 V CB 1.266 33.095 31.823 0.011 0.000 0.983 17 V HN 1.143 nan 8.190 nan 0.000 0.460 18 G N 3.471 112.278 108.800 0.012 0.000 2.179 18 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.257 18 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.257 18 G C 0.491 175.402 174.900 0.018 0.000 1.010 18 G CA 0.346 45.452 45.100 0.010 0.000 0.736 18 G HN 1.302 nan 8.290 nan 0.000 0.513 19 G N -1.619 107.199 108.800 0.030 0.000 2.736 19 G HA2 0.701 4.661 3.960 -0.000 0.000 0.229 19 G HA3 0.701 4.661 3.960 -0.000 0.000 0.229 19 G C -0.344 174.598 174.900 0.070 0.000 1.380 19 G CA 0.032 45.166 45.100 0.057 0.000 1.040 19 G HN 0.576 nan 8.290 nan 0.000 0.568 20 Q N -1.483 118.373 119.800 0.094 0.000 2.462 20 Q HA 0.367 4.707 4.340 -0.000 0.000 0.285 20 Q C -0.970 175.066 176.000 0.061 0.000 1.035 20 Q CA -0.665 55.186 55.803 0.080 0.000 0.799 20 Q CB 2.298 31.101 28.738 0.107 0.000 1.452 20 Q HN 0.636 nan 8.270 nan 0.000 0.404 21 E N 0.458 120.678 120.200 0.034 0.000 2.413 21 E HA 0.420 4.770 4.350 -0.000 0.000 0.263 21 E C -1.024 175.581 176.600 0.007 0.000 1.015 21 E CA -0.050 56.351 56.400 0.002 0.000 0.916 21 E CB 0.670 30.366 29.700 -0.006 0.000 0.947 21 E HN 0.588 nan 8.360 nan 0.000 0.440 22 A N 5.433 128.248 122.820 -0.009 0.000 2.340 22 A HA 0.419 4.739 4.320 -0.000 0.000 0.268 22 A C -2.314 175.212 177.584 -0.097 0.000 1.100 22 A CA -1.440 50.594 52.037 -0.004 0.000 0.803 22 A CB 0.417 19.488 19.000 0.118 0.000 1.043 22 A HN 0.507 nan 8.150 nan 0.000 0.488 23 P HA 0.139 nan 4.420 nan 0.000 0.269 23 P C 0.448 177.641 177.300 -0.178 0.000 1.215 23 P CA -0.215 62.787 63.100 -0.162 0.000 0.780 23 P CB 0.478 32.051 31.700 -0.212 0.000 0.898 24 R N 0.913 121.358 120.500 -0.091 0.000 2.193 24 R HA -0.092 4.248 4.340 -0.000 0.000 0.229 24 R C 1.636 177.915 176.300 -0.036 0.000 1.110 24 R CA 1.751 57.841 56.100 -0.016 0.000 0.988 24 R CB -0.674 29.655 30.300 0.048 0.000 0.871 24 R HN 0.553 nan 8.270 nan 0.000 0.458 25 S N 0.052 115.667 115.700 -0.141 0.000 2.593 25 S HA 0.106 4.576 4.470 -0.000 0.000 0.217 25 S C 0.403 174.750 174.600 -0.421 0.000 0.966 25 S CA -0.210 57.883 58.200 -0.178 0.000 0.914 25 S CB 0.213 63.332 63.200 -0.136 0.000 0.776 25 S HN 0.088 nan 8.310 nan 0.000 0.523 26 K N 0.642 120.658 120.400 -0.640 0.000 2.123 26 K HA 0.347 4.667 4.320 -0.000 0.000 0.259 26 K C -1.042 174.834 176.600 -1.206 0.000 0.960 26 K CA -0.792 54.771 56.287 -1.206 0.000 0.872 26 K CB 0.735 32.198 32.500 -1.727 0.000 1.079 26 K HN 0.467 nan 8.250 nan 0.000 0.440 27 W N 0.504 121.188 121.300 -1.027 0.000 5.432 27 W HA -0.093 4.567 4.660 -0.000 0.000 0.413 27 W C -1.999 173.690 176.519 -1.382 0.000 1.618 27 W CA -0.912 55.548 57.345 -1.476 0.000 0.942 27 W CB -1.678 27.227 29.460 -0.925 0.000 2.830 27 W HN 0.553 nan 8.180 nan 0.000 1.362 28 P HA -0.170 nan 4.420 nan 0.000 0.230 28 P C 1.177 178.153 177.300 -0.540 0.000 1.158 28 P CA 2.088 64.678 63.100 -0.850 0.000 0.769 28 P CB -0.200 30.884 31.700 -1.026 0.000 0.807 29 W N -1.494 119.696 121.300 -0.183 0.000 3.211 29 W HA 0.375 5.035 4.660 -0.000 0.000 0.292 29 W C 0.404 176.902 176.519 -0.035 0.000 1.268 29 W CA -0.436 56.861 57.345 -0.079 0.000 1.702 29 W CB -1.378 28.069 29.460 -0.022 0.000 1.092 29 W HN -0.201 nan 8.180 nan 0.000 0.643 30 Q N 3.097 122.820 119.800 -0.128 0.000 2.300 30 Q HA 0.306 4.646 4.340 -0.000 0.000 0.280 30 Q C -0.091 175.971 176.000 0.103 0.000 1.033 30 Q CA 0.081 55.877 55.803 -0.011 0.000 0.903 30 Q CB 1.020 29.622 28.738 -0.227 0.000 1.195 30 Q HN 0.287 nan 8.270 nan 0.000 0.386 31 V N 0.497 120.524 119.914 0.188 0.000 3.155 31 V HA 0.916 5.036 4.120 -0.000 0.000 0.313 31 V C -0.844 175.451 176.094 0.335 0.000 1.162 31 V CA -0.518 61.911 62.300 0.215 0.000 1.048 31 V CB 2.064 33.956 31.823 0.116 0.000 1.092 31 V HN 0.736 nan 8.190 nan 0.000 0.447 32 S N 1.169 116.968 115.700 0.165 0.000 2.557 32 S HA 0.715 5.185 4.470 -0.000 0.000 0.291 32 S C -1.003 173.512 174.600 -0.143 0.000 1.116 32 S CA -0.746 57.486 58.200 0.053 0.000 0.992 32 S CB 1.000 64.040 63.200 -0.266 0.000 1.028 32 S HN 0.854 nan 8.310 nan 0.000 0.484 33 L N 5.083 126.074 121.223 -0.387 0.000 2.289 33 L HA 0.651 4.991 4.340 -0.000 0.000 0.285 33 L C 0.243 176.895 176.870 -0.363 0.000 1.049 33 L CA -0.936 53.619 54.840 -0.475 0.000 0.804 33 L CB 0.910 42.425 42.059 -0.906 0.000 1.195 33 L HN 0.520 nan 8.230 nan 0.000 0.428 34 R N 2.400 122.986 120.500 0.143 0.000 2.637 34 R HA 0.637 4.977 4.340 -0.000 0.000 0.291 34 R C -0.902 175.842 176.300 0.740 0.000 0.963 34 R CA -0.795 55.581 56.100 0.459 0.000 0.901 34 R CB 2.637 33.194 30.300 0.429 0.000 1.160 34 R HN 0.394 nan 8.270 nan 0.000 0.457 35 V N 2.196 122.447 119.914 0.562 0.000 2.555 35 V HA 0.277 4.397 4.120 -0.000 0.000 0.302 35 V C -0.733 175.303 176.094 -0.096 0.000 1.038 35 V CA -0.845 61.574 62.300 0.199 0.000 0.887 35 V CB 1.598 33.286 31.823 -0.224 0.000 0.991 35 V HN 0.805 nan 8.190 nan 0.000 0.434 36 H N 6.439 125.201 119.070 -0.514 0.000 3.026 36 H HA 0.285 4.841 4.556 -0.000 0.000 0.289 36 H C -0.043 174.910 175.328 -0.626 0.000 1.022 36 H CA 0.529 55.934 56.048 -1.071 0.000 1.477 36 H CB -0.191 28.984 29.762 -0.978 0.000 1.510 36 H HN 0.741 nan 8.280 nan 0.000 0.535 37 Y N 1.801 121.926 120.300 -0.293 0.000 2.952 37 Y HA -0.202 4.348 4.550 -0.000 0.000 0.352 37 Y C -0.244 175.541 175.900 -0.190 0.000 1.275 37 Y CA -0.681 57.306 58.100 -0.189 0.000 1.455 37 Y CB 0.050 38.446 38.460 -0.106 0.000 1.319 37 Y HN 0.607 nan 8.280 nan 0.000 0.668 38 W N 3.765 125.173 121.300 0.179 0.000 2.351 38 W HA 0.285 4.945 4.660 -0.000 0.000 0.421 38 W C 0.216 176.868 176.519 0.221 0.000 1.000 38 W CA -0.438 56.991 57.345 0.141 0.000 1.610 38 W CB 0.080 29.659 29.460 0.199 0.000 1.700 38 W HN 0.454 nan 8.180 nan 0.000 0.351 39 M N 2.988 122.611 119.600 0.038 0.000 2.211 39 M HA 0.150 4.630 4.480 -0.000 0.000 0.356 39 M C 0.405 176.920 176.300 0.358 0.000 1.216 39 M CA -0.523 54.867 55.300 0.149 0.000 1.134 39 M CB 0.545 32.933 32.600 -0.354 0.000 1.564 39 M HN 0.414 nan 8.290 nan 0.000 0.463 40 H N 4.289 123.529 119.070 0.283 0.000 2.848 40 H HA 0.165 4.721 4.556 -0.000 0.000 0.341 40 H C -0.320 175.111 175.328 0.171 0.000 1.060 40 H CA 0.663 56.748 56.048 0.061 0.000 1.444 40 H CB 0.433 30.089 29.762 -0.177 0.000 1.446 40 H HN 0.625 nan 8.280 nan 0.000 0.583 41 F N 0.613 120.336 119.950 -0.378 0.000 2.912 41 F HA 0.434 4.961 4.527 -0.000 0.000 0.357 41 F C -0.587 175.042 175.800 -0.285 0.000 1.003 41 F CA -0.703 57.181 58.000 -0.193 0.000 1.132 41 F CB 0.031 38.977 39.000 -0.090 0.000 1.055 41 F HN 0.479 nan 8.300 nan 0.000 0.572 42 c N 0.468 118.350 118.600 -1.196 0.000 3.292 42 c HA 0.750 5.320 4.570 -0.000 0.000 0.338 42 c C 0.589 174.308 174.090 -0.618 0.000 1.323 42 c CA -0.521 55.382 56.329 -0.710 0.000 1.232 42 c CB 1.164 43.328 42.510 -0.576 0.000 1.517 42 c HN 0.722 nan 8.230 nan 0.000 0.470 43 G N -0.182 108.528 108.800 -0.150 0.000 2.642 43 G HA2 0.861 4.821 3.960 -0.000 0.000 0.291 43 G HA3 0.861 4.821 3.960 -0.000 0.000 0.291 43 G C -0.239 174.647 174.900 -0.023 0.000 1.345 43 G CA 0.156 45.294 45.100 0.063 0.000 1.043 43 G HN 1.530 nan 8.290 nan 0.000 0.528 44 G N -1.703 107.129 108.800 0.055 0.000 2.430 44 G HA2 0.627 4.587 3.960 -0.000 0.000 0.300 44 G HA3 0.627 4.587 3.960 -0.000 0.000 0.300 44 G C -1.007 173.962 174.900 0.115 0.000 1.330 44 G CA 0.395 45.526 45.100 0.052 0.000 0.813 44 G HN 1.585 nan 8.290 nan 0.000 0.487 45 S N -1.121 114.657 115.700 0.130 0.000 2.541 45 S HA 0.665 5.135 4.470 -0.000 0.000 0.280 45 S C -1.168 173.543 174.600 0.185 0.000 1.112 45 S CA -0.684 57.632 58.200 0.193 0.000 0.925 45 S CB 1.978 65.265 63.200 0.144 0.000 1.067 45 S HN 1.179 nan 8.310 nan 0.000 0.479 46 L N 3.544 124.907 121.223 0.233 0.000 2.315 46 L HA 0.508 4.848 4.340 -0.000 0.000 0.283 46 L C 0.581 177.579 176.870 0.213 0.000 1.089 46 L CA -0.176 54.793 54.840 0.215 0.000 0.833 46 L CB 0.328 42.510 42.059 0.206 0.000 1.170 46 L HN 0.855 nan 8.230 nan 0.000 0.442 47 I N 0.856 121.560 120.570 0.224 0.000 4.082 47 I HA 0.424 4.594 4.170 -0.000 0.000 0.337 47 I C -0.284 176.007 176.117 0.291 0.000 1.352 47 I CA -0.401 61.021 61.300 0.202 0.000 1.097 47 I CB 0.063 38.160 38.000 0.162 0.000 1.048 47 I HN 0.686 nan 8.210 nan 0.000 0.393 48 H N -0.043 119.155 119.070 0.214 0.000 3.121 48 H HA 0.286 4.842 4.556 -0.000 0.000 0.337 48 H C -2.675 172.793 175.328 0.232 0.000 1.198 48 H CA -0.700 55.487 56.048 0.232 0.000 1.274 48 H CB 1.693 31.632 29.762 0.295 0.000 1.954 48 H HN -0.333 nan 8.280 nan 0.000 0.531 49 P HA -0.218 nan 4.420 nan 0.000 0.219 49 P C 0.581 177.907 177.300 0.044 0.000 1.151 49 P CA 1.671 64.704 63.100 -0.111 0.000 0.850 49 P CB 0.251 31.812 31.700 -0.233 0.000 0.784 50 Q N -3.841 116.116 119.800 0.261 0.000 2.171 50 Q HA 0.091 4.431 4.340 -0.000 0.000 0.218 50 Q C -0.752 175.153 176.000 -0.159 0.000 0.822 50 Q CA -0.174 55.675 55.803 0.077 0.000 0.987 50 Q CB 0.410 29.167 28.738 0.032 0.000 1.144 50 Q HN 0.241 nan 8.270 nan 0.000 0.494 51 W N -0.069 121.362 121.300 0.218 0.000 2.839 51 W HA 0.501 5.161 4.660 -0.000 0.000 0.334 51 W C -0.893 175.693 176.519 0.111 0.000 1.064 51 W CA -0.612 56.813 57.345 0.133 0.000 1.236 51 W CB 1.353 30.876 29.460 0.106 0.000 1.405 51 W HN -0.363 nan 8.180 nan 0.000 0.478 52 V N 4.604 124.683 119.914 0.275 0.000 2.495 52 V HA 0.405 4.525 4.120 -0.000 0.000 0.298 52 V C -0.710 175.503 176.094 0.199 0.000 1.031 52 V CA -1.062 61.355 62.300 0.194 0.000 0.871 52 V CB 1.478 33.364 31.823 0.105 0.000 0.988 52 V HN 0.388 nan 8.190 nan 0.000 0.432 53 L N 5.034 126.360 121.223 0.171 0.000 2.275 53 L HA 0.795 5.135 4.340 -0.000 0.000 0.288 53 L C 0.059 176.985 176.870 0.094 0.000 1.046 53 L CA 1.191 56.121 54.840 0.149 0.000 0.805 53 L CB 1.519 43.660 42.059 0.136 0.000 1.193 53 L HN 0.843 nan 8.230 nan 0.000 0.426 54 T N 3.127 117.721 114.554 0.066 0.000 2.681 54 T HA 0.808 5.158 4.350 -0.000 0.000 0.296 54 T C -1.341 173.319 174.700 -0.067 0.000 1.157 54 T CA -0.107 61.989 62.100 -0.007 0.000 1.025 54 T CB 1.242 70.089 68.868 -0.035 0.000 1.441 54 T HN 0.832 nan 8.240 nan 0.000 0.504 55 A N 0.701 123.422 122.820 -0.164 0.000 2.301 55 A HA 0.716 5.036 4.320 -0.000 0.000 0.298 55 A C 1.454 178.781 177.584 -0.427 0.000 1.185 55 A CA 0.229 52.092 52.037 -0.289 0.000 0.830 55 A CB 0.348 19.131 19.000 -0.363 0.000 1.112 55 A HN 1.159 nan 8.150 nan 0.000 0.508 56 A N 1.644 124.125 122.820 -0.564 0.000 1.948 56 A HA -0.209 4.111 4.320 -0.000 0.000 0.220 56 A C 1.816 178.911 177.584 -0.815 0.000 1.177 56 A CA 1.954 53.503 52.037 -0.814 0.000 0.636 56 A CB -1.073 17.073 19.000 -1.423 0.000 0.815 56 A HN 1.108 nan 8.150 nan 0.000 0.449 57 H N -1.940 116.720 119.070 -0.683 0.000 2.521 57 H HA -0.065 4.491 4.556 -0.000 0.000 0.286 57 H C 1.879 177.205 175.328 -0.003 0.000 1.034 57 H CA 1.294 57.280 56.048 -0.104 0.000 1.278 57 H CB -0.779 29.060 29.762 0.128 0.000 1.386 57 H HN 0.433 nan 8.280 nan 0.000 0.567 58 c N 1.441 119.789 118.600 -0.420 0.000 2.450 58 c HA 0.092 4.662 4.570 -0.000 0.000 0.279 58 c C 1.544 175.701 174.090 0.112 0.000 1.335 58 c CA 0.489 56.771 56.329 -0.079 0.000 1.749 58 c CB -0.518 41.922 42.510 -0.117 0.000 1.963 58 c HN 0.557 nan 8.230 nan 0.000 0.501 59 V N -2.549 117.372 119.914 0.011 0.000 3.126 59 V HA 0.486 4.606 4.120 -0.000 0.000 0.314 59 V C -0.525 175.591 176.094 0.036 0.000 1.138 59 V CA -0.965 61.358 62.300 0.037 0.000 1.034 59 V CB 0.785 32.644 31.823 0.061 0.000 1.075 59 V HN 0.083 nan 8.190 nan 0.000 0.442 60 D N 0.621 121.025 120.400 0.005 0.000 3.683 60 D HA -0.127 4.513 4.640 -0.000 0.000 0.201 60 D C 1.139 177.455 176.300 0.028 0.000 1.100 60 D CA 0.934 54.942 54.000 0.013 0.000 0.742 60 D CB 0.429 41.234 40.800 0.008 0.000 1.168 60 D HN 0.657 nan 8.370 nan 0.000 0.585 61 L N 3.994 125.233 121.223 0.028 0.000 2.079 61 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 61 L C 2.582 179.484 176.870 0.054 0.000 1.081 61 L CA 1.455 56.316 54.840 0.034 0.000 0.752 61 L CB -0.346 41.721 42.059 0.014 0.000 0.896 61 L HN 0.537 nan 8.230 nan 0.000 0.433 62 A N -0.130 122.718 122.820 0.047 0.000 2.076 62 A HA -0.094 4.226 4.320 -0.000 0.000 0.220 62 A C 2.185 179.856 177.584 0.145 0.000 1.160 62 A CA 1.595 53.669 52.037 0.062 0.000 0.653 62 A CB -0.499 18.516 19.000 0.025 0.000 0.801 62 A HN 0.402 nan 8.150 nan 0.000 0.455 63 A N -1.638 121.266 122.820 0.140 0.000 2.379 63 A HA 0.540 4.860 4.320 -0.000 0.000 0.236 63 A C 0.292 178.097 177.584 0.368 0.000 1.272 63 A CA -0.053 52.104 52.037 0.200 0.000 0.886 63 A CB -0.304 18.733 19.000 0.062 0.000 0.962 63 A HN 0.565 nan 8.150 nan 0.000 0.504 64 L N -0.123 121.300 121.223 0.333 0.000 2.362 64 L HA 0.755 5.095 4.340 -0.000 0.000 0.271 64 L C -0.781 176.186 176.870 0.163 0.000 1.002 64 L CA -0.423 54.606 54.840 0.315 0.000 0.818 64 L CB 1.536 43.706 42.059 0.185 0.000 1.298 64 L HN 0.136 nan 8.230 nan 0.000 0.420 65 R N 2.959 123.529 120.500 0.116 0.000 2.774 65 R HA 0.753 5.093 4.340 -0.000 0.000 0.272 65 R C -1.709 174.559 176.300 -0.054 0.000 1.000 65 R CA -0.808 55.209 56.100 -0.138 0.000 0.906 65 R CB 2.170 32.136 30.300 -0.558 0.000 1.227 65 R HN 0.465 nan 8.270 nan 0.000 0.468 66 V N 1.542 121.395 119.914 -0.102 0.000 2.628 66 V HA 0.385 4.505 4.120 -0.000 0.000 0.306 66 V C -0.619 175.422 176.094 -0.088 0.000 1.045 66 V CA -0.767 61.489 62.300 -0.072 0.000 0.905 66 V CB 1.983 33.776 31.823 -0.050 0.000 0.997 66 V HN 0.604 nan 8.190 nan 0.000 0.436 67 Q N 3.315 123.074 119.800 -0.069 0.000 2.310 67 Q HA 0.582 4.922 4.340 -0.000 0.000 0.270 67 Q C -1.281 174.711 176.000 -0.013 0.000 1.025 67 Q CA -0.438 55.325 55.803 -0.068 0.000 0.772 67 Q CB 1.568 30.236 28.738 -0.117 0.000 1.253 67 Q HN 0.507 nan 8.270 nan 0.000 0.450 68 L N 1.944 123.169 121.223 0.003 0.000 2.470 68 L HA 0.387 4.727 4.340 -0.000 0.000 0.243 68 L C 0.634 177.543 176.870 0.065 0.000 1.227 68 L CA 0.069 54.930 54.840 0.034 0.000 0.824 68 L CB -0.044 42.027 42.059 0.019 0.000 1.175 68 L HN 0.770 nan 8.230 nan 0.000 0.503 69 R N 1.008 121.533 120.500 0.040 0.000 2.504 69 R HA -0.080 4.259 4.340 -0.000 0.000 0.302 69 R C -0.498 175.872 176.300 0.116 0.000 0.893 69 R CA 0.695 56.821 56.100 0.044 0.000 1.138 69 R CB -0.050 30.138 30.300 -0.186 0.000 0.880 69 R HN 0.560 nan 8.270 nan 0.000 0.415 70 E N 2.388 122.743 120.200 0.259 0.000 2.248 70 E HA 0.010 4.360 4.350 -0.000 0.000 0.267 70 E C -0.283 176.510 176.600 0.321 0.000 0.877 70 E CA -0.636 55.915 56.400 0.253 0.000 0.759 70 E CB 1.981 31.764 29.700 0.138 0.000 1.182 70 E HN 0.514 nan 8.360 nan 0.000 0.418 71 Q N 1.255 121.206 119.800 0.251 0.000 2.137 71 Q HA -0.016 4.324 4.340 -0.000 0.000 0.198 71 Q C -0.504 175.459 176.000 -0.061 0.000 0.960 71 Q CA 1.668 57.533 55.803 0.103 0.000 0.847 71 Q CB 0.227 29.054 28.738 0.148 0.000 0.915 71 Q HN 0.448 nan 8.270 nan 0.000 0.448 72 H N -0.895 118.342 119.070 0.278 0.000 2.744 72 H HA 0.374 4.930 4.556 -0.000 0.000 0.339 72 H C -0.971 174.450 175.328 0.155 0.000 1.004 72 H CA -0.673 55.526 56.048 0.251 0.000 1.257 72 H CB 1.097 30.938 29.762 0.131 0.000 1.552 72 H HN 0.062 nan 8.280 nan 0.000 0.522 73 L N 3.458 124.695 121.223 0.023 0.000 2.514 73 L HA -0.167 4.173 4.340 -0.000 0.000 0.280 73 L C 0.336 177.103 176.870 -0.171 0.000 1.223 73 L CA 0.578 55.095 54.840 -0.539 0.000 0.864 73 L CB 0.032 41.351 42.059 -1.233 0.000 1.118 73 L HN 0.923 nan 8.230 nan 0.000 0.494 74 Y N 0.092 120.394 120.300 0.003 0.000 4.784 74 Y HA -0.370 4.180 4.550 -0.000 0.000 0.278 74 Y C 0.421 176.431 175.900 0.183 0.000 0.980 74 Y CA 0.979 59.129 58.100 0.083 0.000 1.845 74 Y CB -2.382 36.115 38.460 0.061 0.000 1.177 74 Y HN 0.531 nan 8.280 nan 0.000 0.460 80 D N 1.813 122.212 120.400 -0.003 0.000 2.488 80 D HA 0.069 4.709 4.640 -0.000 0.000 0.238 80 D C 0.320 176.604 176.300 -0.028 0.000 1.138 80 D CA 0.843 54.842 54.000 -0.002 0.000 0.873 80 D CB 0.637 41.468 40.800 0.051 0.000 1.183 80 D HN 0.097 nan 8.370 nan 0.000 0.458 81 Q N 1.921 121.693 119.800 -0.047 0.000 3.662 81 Q HA 0.208 4.548 4.340 -0.000 0.000 0.237 81 Q C -0.611 175.334 176.000 -0.092 0.000 0.895 81 Q CA -0.338 55.429 55.803 -0.059 0.000 0.767 81 Q CB 0.747 29.461 28.738 -0.040 0.000 1.469 81 Q HN 0.327 nan 8.270 nan 0.000 0.424 82 L N 1.944 123.081 121.223 -0.145 0.000 2.490 82 L HA 0.181 4.521 4.340 -0.000 0.000 0.274 82 L C -0.091 176.656 176.870 -0.205 0.000 1.201 82 L CA 0.403 55.108 54.840 -0.225 0.000 0.869 82 L CB 0.099 41.904 42.059 -0.423 0.000 1.123 82 L HN 0.317 nan 8.230 nan 0.000 0.484 83 L N 5.613 126.727 121.223 -0.181 0.000 2.313 83 L HA 0.491 4.831 4.340 -0.000 0.000 0.283 83 L C -2.027 174.748 176.870 -0.159 0.000 1.013 83 L CA -2.051 52.703 54.840 -0.143 0.000 0.816 83 L CB 1.716 43.717 42.059 -0.096 0.000 1.236 83 L HN 0.400 nan 8.230 nan 0.000 0.419 84 P HA 0.119 nan 4.420 nan 0.000 0.272 84 P C -0.811 176.428 177.300 -0.102 0.000 1.240 84 P CA -0.262 62.761 63.100 -0.129 0.000 0.791 84 P CB 1.557 33.194 31.700 -0.105 0.000 0.978 85 V N 1.236 121.101 119.914 -0.081 0.000 2.555 85 V HA 0.170 4.290 4.120 -0.000 0.000 0.302 85 V C 1.500 177.543 176.094 -0.084 0.000 1.038 85 V CA -0.000 62.249 62.300 -0.085 0.000 0.887 85 V CB 1.387 33.180 31.823 -0.050 0.000 0.991 85 V HN 0.728 nan 8.190 nan 0.000 0.434 86 S N 3.556 119.183 115.700 -0.123 0.000 2.503 86 S HA 0.285 4.755 4.470 -0.000 0.000 0.215 86 S C 0.614 175.156 174.600 -0.096 0.000 1.003 86 S CA -0.114 58.021 58.200 -0.107 0.000 0.910 86 S CB 0.263 63.384 63.200 -0.132 0.000 0.790 86 S HN 0.727 nan 8.310 nan 0.000 0.514 87 R N -0.053 120.377 120.500 -0.116 0.000 2.644 87 R HA 0.391 4.731 4.340 -0.000 0.000 0.257 87 R C -2.322 173.945 176.300 -0.054 0.000 1.082 87 R CA -0.608 55.448 56.100 -0.074 0.000 0.927 87 R CB 0.876 31.131 30.300 -0.075 0.000 1.258 87 R HN 0.162 nan 8.270 nan 0.000 0.459 88 I N 5.923 126.490 120.570 -0.006 0.000 2.362 88 I HA 0.390 4.560 4.170 -0.000 0.000 0.289 88 I C -0.045 176.094 176.117 0.038 0.000 0.994 88 I CA -0.652 60.663 61.300 0.025 0.000 1.158 88 I CB 1.469 39.492 38.000 0.038 0.000 1.315 88 I HN 0.534 nan 8.210 nan 0.000 0.451 89 I N 6.987 127.590 120.570 0.054 0.000 2.390 89 I HA 0.331 4.500 4.170 -0.000 0.000 0.283 89 I C -0.256 175.988 176.117 0.212 0.000 1.016 89 I CA -0.687 60.641 61.300 0.045 0.000 1.151 89 I CB 1.706 39.574 38.000 -0.220 0.000 1.293 89 I HN 0.113 nan 8.210 nan 0.000 0.458 90 V N 5.192 125.218 119.914 0.186 0.000 2.439 90 V HA 0.196 4.316 4.120 -0.000 0.000 0.282 90 V C 0.513 176.709 176.094 0.169 0.000 1.039 90 V CA -0.662 61.724 62.300 0.145 0.000 0.913 90 V CB 1.322 33.204 31.823 0.098 0.000 0.983 90 V HN 0.585 nan 8.190 nan 0.000 0.460 91 H N 8.521 127.461 119.070 -0.217 0.000 3.125 91 H HA 0.025 4.580 4.556 -0.000 0.000 0.310 91 H C -1.408 173.869 175.328 -0.084 0.000 0.980 91 H CA -1.043 54.710 56.048 -0.492 0.000 1.422 91 H CB 1.596 30.745 29.762 -1.022 0.000 1.432 91 H HN 0.416 nan 8.280 nan 0.000 0.577 92 P HA -0.129 nan 4.420 nan 0.000 0.222 92 P C 0.669 178.107 177.300 0.229 0.000 1.147 92 P CA 1.160 64.369 63.100 0.181 0.000 0.790 92 P CB 0.323 32.100 31.700 0.129 0.000 0.780 93 Q N -1.637 118.381 119.800 0.364 0.000 2.425 93 Q HA 0.061 4.401 4.340 -0.000 0.000 0.204 93 Q C 0.519 176.586 176.000 0.111 0.000 0.933 93 Q CA -0.220 55.691 55.803 0.180 0.000 0.939 93 Q CB -0.220 28.588 28.738 0.117 0.000 1.044 93 Q HN 0.232 nan 8.270 nan 0.000 0.513 94 F N -0.062 119.890 119.950 0.004 0.000 2.443 94 F HA 0.042 4.569 4.527 -0.000 0.000 0.353 94 F C 0.330 176.193 175.800 0.106 0.000 1.101 94 F CA -0.046 57.944 58.000 -0.016 0.000 1.226 94 F CB 0.526 39.485 39.000 -0.068 0.000 1.140 94 F HN -0.065 nan 8.300 nan 0.000 0.557 95 Y N 2.903 122.478 120.300 -1.208 0.000 2.844 95 Y HA 0.217 4.767 4.550 -0.000 0.000 0.256 95 Y C -0.019 175.109 175.900 -1.287 0.000 1.134 95 Y CA 0.884 58.373 58.100 -1.017 0.000 1.209 95 Y CB 0.171 38.360 38.460 -0.452 0.000 1.418 95 Y HN 0.616 nan 8.280 nan 0.000 0.459 96 T N -1.953 111.915 114.554 -1.144 0.000 2.900 96 T HA 0.632 4.982 4.350 -0.000 0.000 0.303 96 T C 0.763 175.300 174.700 -0.272 0.000 1.142 96 T CA -0.300 61.384 62.100 -0.693 0.000 1.007 96 T CB 1.479 70.045 68.868 -0.504 0.000 1.156 96 T HN 0.219 nan 8.240 nan 0.000 0.490 97 A N 0.792 123.550 122.820 -0.103 0.000 1.972 97 A HA -0.046 4.274 4.320 -0.000 0.000 0.219 97 A C 2.099 179.358 177.584 -0.541 0.000 1.169 97 A CA 1.649 53.613 52.037 -0.122 0.000 0.635 97 A CB -0.960 17.910 19.000 -0.216 0.000 0.810 97 A HN 0.809 nan 8.150 nan 0.000 0.446 98 Q N -0.400 118.908 119.800 -0.820 0.000 2.230 98 Q HA 0.094 4.433 4.340 -0.000 0.000 0.202 98 Q C 1.775 177.568 176.000 -0.345 0.000 0.963 98 Q CA 1.092 56.357 55.803 -0.896 0.000 0.866 98 Q CB -0.298 27.941 28.738 -0.833 0.000 0.931 98 Q HN 0.771 nan 8.270 nan 0.000 0.452 99 I N -1.157 119.266 120.570 -0.245 0.000 2.333 99 I HA 0.060 4.230 4.170 -0.000 0.000 0.246 99 I C 1.094 177.176 176.117 -0.058 0.000 1.106 99 I CA 0.847 62.071 61.300 -0.126 0.000 1.411 99 I CB 0.046 37.975 38.000 -0.118 0.000 1.082 99 I HN 0.292 nan 8.210 nan 0.000 0.420 100 G N -0.855 107.932 108.800 -0.022 0.000 2.334 100 G HA2 0.270 4.230 3.960 -0.000 0.000 0.315 100 G HA3 0.270 4.230 3.960 -0.000 0.000 0.315 100 G C 0.046 174.981 174.900 0.059 0.000 1.284 100 G CA -0.356 44.765 45.100 0.034 0.000 0.985 100 G HN 0.746 nan 8.290 nan 0.000 0.504 101 A N -1.092 121.706 122.820 -0.036 0.000 2.783 101 A HA -0.074 4.246 4.320 -0.000 0.000 0.292 101 A C 0.553 177.979 177.584 -0.262 0.000 1.495 101 A CA 2.079 53.892 52.037 -0.374 0.000 0.787 101 A CB -1.613 17.117 19.000 -0.450 0.000 1.017 101 A HN 2.194 nan 8.150 nan 0.000 0.516 102 D N 0.003 120.339 120.400 -0.107 0.000 2.517 102 D HA 0.551 5.191 4.640 -0.000 0.000 0.220 102 D C -0.202 175.920 176.300 -0.297 0.000 1.158 102 D CA 0.540 54.426 54.000 -0.189 0.000 0.992 102 D CB -0.327 40.532 40.800 0.097 0.000 1.058 102 D HN 0.758 nan 8.370 nan 0.000 0.516 103 I N 0.987 121.285 120.570 -0.453 0.000 2.842 103 I HA 0.676 4.846 4.170 -0.000 0.000 0.297 103 I C -1.940 174.002 176.117 -0.292 0.000 1.380 103 I CA -0.475 60.630 61.300 -0.325 0.000 1.018 103 I CB 1.647 39.432 38.000 -0.358 0.000 1.311 103 I HN 0.288 nan 8.210 nan 0.000 0.439 104 A N 6.461 129.266 122.820 -0.025 0.000 2.599 104 A HA 0.852 5.172 4.320 -0.000 0.000 0.290 104 A C -2.264 175.496 177.584 0.293 0.000 1.101 104 A CA -0.609 51.535 52.037 0.179 0.000 0.674 104 A CB 1.715 20.721 19.000 0.010 0.000 1.277 104 A HN 0.624 nan 8.150 nan 0.000 0.419 105 L N 0.245 121.650 121.223 0.304 0.000 2.381 105 L HA 0.613 4.953 4.340 -0.000 0.000 0.268 105 L C -1.493 175.501 176.870 0.207 0.000 0.997 105 L CA -0.815 54.182 54.840 0.261 0.000 0.818 105 L CB 1.926 44.113 42.059 0.213 0.000 1.310 105 L HN 0.549 nan 8.230 nan 0.000 0.416 106 L N 2.732 124.068 121.223 0.189 0.000 2.325 106 L HA 0.393 4.732 4.340 -0.000 0.000 0.281 106 L C -0.166 176.625 176.870 -0.131 0.000 1.004 106 L CA -0.060 54.804 54.840 0.039 0.000 0.823 106 L CB 1.669 43.746 42.059 0.030 0.000 1.236 106 L HN 0.498 nan 8.230 nan 0.000 0.415 107 E N 4.007 123.966 120.200 -0.400 0.000 2.134 107 E HA 0.461 4.811 4.350 -0.000 0.000 0.278 107 E C -1.033 175.279 176.600 -0.480 0.000 0.959 107 E CA -0.586 55.277 56.400 -0.895 0.000 0.783 107 E CB 0.865 29.811 29.700 -1.256 0.000 1.095 107 E HN 0.496 nan 8.360 nan 0.000 0.399 108 L N 4.104 125.079 121.223 -0.413 0.000 2.436 108 L HA 0.162 4.502 4.340 -0.000 0.000 0.265 108 L C 1.377 178.123 176.870 -0.206 0.000 1.168 108 L CA -0.179 54.523 54.840 -0.229 0.000 0.815 108 L CB 0.753 42.720 42.059 -0.153 0.000 1.109 108 L HN 0.732 nan 8.230 nan 0.000 0.462 109 E N 0.435 120.551 120.200 -0.139 0.000 2.268 109 E HA -0.112 4.238 4.350 -0.000 0.000 0.195 109 E C -0.100 176.449 176.600 -0.084 0.000 0.995 109 E CA 0.882 57.218 56.400 -0.107 0.000 0.836 109 E CB 0.302 29.954 29.700 -0.081 0.000 0.763 109 E HN 0.421 nan 8.360 nan 0.000 0.491 110 E N -0.080 120.072 120.200 -0.079 0.000 2.317 110 E HA 0.230 4.580 4.350 -0.000 0.000 0.270 110 E C -2.656 173.917 176.600 -0.045 0.000 0.885 110 E CA -2.706 53.663 56.400 -0.051 0.000 0.760 110 E CB 1.809 31.484 29.700 -0.041 0.000 1.227 110 E HN -0.200 nan 8.360 nan 0.000 0.434 111 P HA 0.107 nan 4.420 nan 0.000 0.275 111 P C -0.513 176.781 177.300 -0.011 0.000 1.228 111 P CA -0.323 62.773 63.100 -0.007 0.000 0.786 111 P CB 0.858 32.564 31.700 0.011 0.000 0.927 112 V N 3.736 123.646 119.914 -0.007 0.000 2.686 112 V HA 0.150 4.270 4.120 -0.000 0.000 0.295 112 V C 0.804 176.903 176.094 0.009 0.000 1.057 112 V CA -0.171 62.131 62.300 0.003 0.000 1.012 112 V CB 0.691 32.524 31.823 0.018 0.000 1.006 112 V HN 0.429 nan 8.190 nan 0.000 0.477 113 K N 3.682 124.091 120.400 0.016 0.000 2.231 113 K HA 0.331 4.650 4.320 -0.000 0.000 0.275 113 K C -0.247 176.379 176.600 0.042 0.000 1.105 113 K CA -0.168 56.133 56.287 0.022 0.000 0.931 113 K CB 0.556 33.068 32.500 0.019 0.000 1.296 113 K HN 0.607 nan 8.250 nan 0.000 0.446 114 V N 0.601 120.547 119.914 0.053 0.000 3.432 114 V HA 0.553 4.673 4.120 -0.000 0.000 0.304 114 V C 0.334 176.487 176.094 0.097 0.000 1.107 114 V CA -0.171 62.186 62.300 0.095 0.000 1.153 114 V CB 1.045 32.941 31.823 0.121 0.000 1.072 114 V HN 0.798 nan 8.190 nan 0.000 0.485 115 S N -0.412 115.376 115.700 0.147 0.000 2.683 115 S HA 0.366 4.836 4.470 -0.000 0.000 0.269 115 S C 0.621 175.362 174.600 0.235 0.000 1.165 115 S CA -0.054 58.229 58.200 0.138 0.000 0.840 115 S CB 0.707 63.977 63.200 0.115 0.000 1.169 115 S HN 2.060 nan 8.310 nan 0.000 0.490 116 S N -0.216 115.601 115.700 0.195 0.000 2.453 116 S HA -0.102 4.368 4.470 -0.000 0.000 0.231 116 S C 1.363 176.093 174.600 0.216 0.000 1.005 116 S CA 1.686 60.033 58.200 0.246 0.000 0.949 116 S CB -0.791 62.488 63.200 0.131 0.000 0.774 116 S HN 0.895 nan 8.310 nan 0.000 0.510 117 H N 0.401 119.499 119.070 0.047 0.000 2.547 117 H HA 0.457 5.013 4.556 -0.000 0.000 0.272 117 H C -0.358 174.913 175.328 -0.095 0.000 0.971 117 H CA 0.714 56.735 56.048 -0.046 0.000 1.245 117 H CB 0.529 30.272 29.762 -0.032 0.000 1.440 117 H HN 0.247 nan 8.280 nan 0.000 0.540 118 V N 2.501 122.380 119.914 -0.058 0.000 2.501 118 V HA 0.295 4.415 4.120 -0.000 0.000 0.277 118 V C -1.341 174.777 176.094 0.040 0.000 1.004 118 V CA -0.647 61.588 62.300 -0.109 0.000 0.862 118 V CB 0.730 32.542 31.823 -0.018 0.000 1.035 118 V HN 0.654 nan 8.190 nan 0.000 0.448 119 H N 0.759 119.861 119.070 0.054 0.000 2.990 119 H HA 0.740 5.296 4.556 -0.000 0.000 0.336 119 H C -0.008 175.463 175.328 0.238 0.000 1.306 119 H CA -0.344 55.778 56.048 0.122 0.000 1.118 119 H CB 1.117 30.948 29.762 0.114 0.000 1.856 119 H HN 0.456 nan 8.280 nan 0.000 0.538 120 T N -0.618 114.199 114.554 0.438 0.000 2.903 120 T HA 0.294 4.644 4.350 -0.000 0.000 0.314 120 T C 0.259 175.214 174.700 0.425 0.000 1.078 120 T CA -0.259 62.061 62.100 0.368 0.000 1.114 120 T CB 0.796 69.802 68.868 0.231 0.000 0.987 120 T HN 0.615 nan 8.240 nan 0.000 0.548 121 V N 1.781 121.774 119.914 0.132 0.000 2.837 121 V HA 0.545 4.665 4.120 -0.000 0.000 0.310 121 V C 0.305 176.316 176.094 -0.139 0.000 1.059 121 V CA -0.533 61.544 62.300 -0.372 0.000 1.004 121 V CB 1.908 33.055 31.823 -1.127 0.000 1.045 121 V HN 1.212 nan 8.190 nan 0.000 0.465 122 T N 6.527 120.997 114.554 -0.140 0.000 2.837 122 T HA 0.501 4.851 4.350 -0.000 0.000 0.285 122 T C -0.195 174.509 174.700 0.006 0.000 0.984 122 T CA -0.189 61.910 62.100 -0.002 0.000 1.049 122 T CB 0.855 69.755 68.868 0.053 0.000 0.947 122 T HN 0.511 nan 8.240 nan 0.000 0.472 123 L N 5.415 126.673 121.223 0.059 0.000 2.395 123 L HA 0.390 4.730 4.340 -0.000 0.000 0.269 123 L C -1.623 175.318 176.870 0.119 0.000 1.133 123 L CA -1.997 52.893 54.840 0.084 0.000 0.812 123 L CB 0.473 42.591 42.059 0.097 0.000 1.125 123 L HN 0.390 nan 8.230 nan 0.000 0.452 124 P HA 0.264 nan 4.420 nan 0.000 0.276 124 P C -2.705 174.658 177.300 0.105 0.000 1.244 124 P CA -1.625 61.573 63.100 0.164 0.000 0.801 124 P CB 0.293 32.181 31.700 0.313 0.000 1.006 125 P HA 0.101 nan 4.420 nan 0.000 0.277 125 P C 0.585 177.898 177.300 0.022 0.000 1.240 125 P CA -0.243 62.880 63.100 0.037 0.000 0.798 125 P CB 0.528 32.228 31.700 0.001 0.000 0.979 126 A N 2.310 125.150 122.820 0.033 0.000 2.139 126 A HA -0.178 4.142 4.320 -0.000 0.000 0.221 126 A C 1.965 179.537 177.584 -0.019 0.000 1.159 126 A CA 2.189 54.236 52.037 0.016 0.000 0.662 126 A CB -1.308 17.702 19.000 0.017 0.000 0.796 126 A HN 0.672 nan 8.150 nan 0.000 0.463 127 S N -1.255 114.421 115.700 -0.039 0.000 2.492 127 S HA 0.148 4.618 4.470 -0.000 0.000 0.218 127 S C 0.629 175.161 174.600 -0.113 0.000 1.016 127 S CA 0.218 58.381 58.200 -0.062 0.000 0.916 127 S CB -0.187 62.980 63.200 -0.056 0.000 0.791 127 S HN 0.406 nan 8.310 nan 0.000 0.513 128 E N 2.647 122.745 120.200 -0.169 0.000 2.568 128 E HA 0.059 4.409 4.350 -0.000 0.000 0.262 128 E C 1.037 177.408 176.600 -0.382 0.000 0.961 128 E CA 1.035 57.215 56.400 -0.368 0.000 0.945 128 E CB 0.693 30.075 29.700 -0.530 0.000 0.924 128 E HN 0.486 nan 8.360 nan 0.000 0.467 129 T N 0.881 115.182 114.554 -0.423 0.000 2.964 129 T HA 0.158 4.508 4.350 -0.000 0.000 0.249 129 T C 0.007 174.677 174.700 -0.051 0.000 1.000 129 T CA -0.028 61.962 62.100 -0.182 0.000 0.992 129 T CB -0.192 68.629 68.868 -0.078 0.000 1.087 129 T HN 0.422 nan 8.240 nan 0.000 0.489 130 F N 1.571 121.523 119.950 0.004 0.000 2.347 130 F HA -0.046 4.481 4.527 -0.000 0.000 0.381 130 F C -2.589 173.209 175.800 -0.004 0.000 1.130 130 F CA -1.221 56.779 58.000 -0.000 0.000 1.275 130 F CB -2.275 36.722 39.000 -0.004 0.000 1.857 130 F HN 0.166 nan 8.300 nan 0.000 0.781 131 P HA 0.112 nan 4.420 nan 0.000 0.266 131 P C -2.174 175.168 177.300 0.070 0.000 1.195 131 P CA -0.862 62.279 63.100 0.069 0.000 0.768 131 P CB 0.288 32.010 31.700 0.037 0.000 0.838 132 P HA 0.037 nan 4.420 nan 0.000 0.265 132 P C 0.738 178.050 177.300 0.021 0.000 1.222 132 P CA 0.841 63.960 63.100 0.032 0.000 0.767 132 P CB 0.103 31.819 31.700 0.028 0.000 0.801 133 G N 3.064 111.871 108.800 0.011 0.000 2.260 133 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.179 133 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.179 133 G C 0.060 174.966 174.900 0.010 0.000 1.002 133 G CA -0.184 44.918 45.100 0.003 0.000 0.677 133 G HN 0.555 nan 8.290 nan 0.000 0.486 134 M N 3.767 123.385 119.600 0.030 0.000 2.350 134 M HA 0.401 4.881 4.480 -0.000 0.000 0.338 134 M C -1.840 174.481 176.300 0.034 0.000 1.559 134 M CA -1.430 53.902 55.300 0.054 0.000 1.217 134 M CB 0.295 32.964 32.600 0.113 0.000 1.808 134 M HN -0.039 nan 8.290 nan 0.000 0.458 135 P HA -0.024 nan 4.420 nan 0.000 0.255 135 P C -1.060 176.290 177.300 0.084 0.000 1.173 135 P CA 0.122 63.230 63.100 0.013 0.000 0.780 135 P CB -0.292 31.454 31.700 0.077 0.000 0.758 136 c N 4.066 122.646 118.600 -0.034 0.000 2.667 136 c HA 0.628 5.197 4.570 -0.000 0.000 0.323 136 c C -0.409 173.628 174.090 -0.087 0.000 1.214 136 c CA -0.411 55.966 56.329 0.079 0.000 1.721 136 c CB 1.250 43.721 42.510 -0.066 0.000 2.275 136 c HN 0.546 nan 8.230 nan 0.000 0.491 137 W N 0.339 121.652 121.300 0.022 0.000 2.761 137 W HA 0.697 5.357 4.660 -0.000 0.000 0.340 137 W C -0.449 175.890 176.519 -0.300 0.000 1.072 137 W CA -0.631 56.637 57.345 -0.129 0.000 1.215 137 W CB 1.297 30.652 29.460 -0.176 0.000 1.420 137 W HN 0.444 nan 8.180 nan 0.000 0.519 138 V N 3.319 123.185 119.914 -0.079 0.000 2.604 138 V HA 0.831 4.950 4.120 -0.000 0.000 0.305 138 V C -0.495 175.460 176.094 -0.231 0.000 1.043 138 V CA -0.447 61.775 62.300 -0.131 0.000 0.888 138 V CB 1.668 33.500 31.823 0.014 0.000 0.995 138 V HN 0.607 nan 8.190 nan 0.000 0.429 139 T N 2.658 117.009 114.554 -0.339 0.000 2.907 139 T HA 1.000 5.350 4.350 -0.000 0.000 0.292 139 T C -0.131 174.361 174.700 -0.346 0.000 1.043 139 T CA -0.197 61.636 62.100 -0.445 0.000 1.003 139 T CB 1.764 70.148 68.868 -0.807 0.000 1.084 139 T HN 1.780 nan 8.240 nan 0.000 0.483 140 G N -0.307 108.232 108.800 -0.435 0.000 2.313 140 G HA2 0.349 4.309 3.960 -0.000 0.000 0.296 140 G HA3 0.349 4.309 3.960 -0.000 0.000 0.296 140 G C -1.250 173.399 174.900 -0.418 0.000 1.356 140 G CA -0.836 44.020 45.100 -0.407 0.000 0.833 140 G HN 0.679 nan 8.290 nan 0.000 0.552 141 W N 1.140 122.380 121.300 -0.101 0.000 3.102 141 W HA 0.397 5.057 4.660 -0.000 0.000 0.401 141 W C 1.121 177.583 176.519 -0.095 0.000 1.070 141 W CA -0.164 57.081 57.345 -0.167 0.000 1.921 141 W CB 0.784 29.982 29.460 -0.437 0.000 1.118 141 W HN 0.828 nan 8.180 nan 0.000 0.647 142 G N 1.035 109.936 108.800 0.168 0.000 2.683 142 G HA2 0.029 3.989 3.960 -0.000 0.000 0.260 142 G HA3 0.029 3.989 3.960 -0.000 0.000 0.260 142 G C -0.056 174.925 174.900 0.135 0.000 1.238 142 G CA -0.326 44.873 45.100 0.164 0.000 0.934 142 G HN -0.135 nan 8.290 nan 0.000 0.534 143 D N -0.906 119.570 120.400 0.125 0.000 2.443 143 D HA 0.056 4.696 4.640 -0.000 0.000 0.234 143 D C 1.677 178.026 176.300 0.083 0.000 1.172 143 D CA 0.136 54.201 54.000 0.109 0.000 0.878 143 D CB 1.342 42.199 40.800 0.095 0.000 1.204 143 D HN 0.200 nan 8.370 nan 0.000 0.453 144 V N -2.039 117.922 119.914 0.078 0.000 3.541 144 V HA 0.164 4.284 4.120 -0.000 0.000 0.267 144 V C 0.552 176.673 176.094 0.044 0.000 1.213 144 V CA 0.514 62.849 62.300 0.058 0.000 1.149 144 V CB -0.158 31.700 31.823 0.058 0.000 0.822 144 V HN 0.450 nan 8.190 nan 0.000 0.462 145 D N -0.741 119.687 120.400 0.047 0.000 2.807 145 D HA 0.102 4.742 4.640 -0.000 0.000 0.279 145 D C -1.310 175.013 176.300 0.039 0.000 1.247 145 D CA -0.636 53.386 54.000 0.035 0.000 0.749 145 D CB 1.104 41.922 40.800 0.029 0.000 1.264 145 D HN 0.063 nan 8.370 nan 0.000 0.421 146 N N 2.365 121.084 118.700 0.031 0.000 2.315 146 N HA 0.072 4.812 4.740 -0.000 0.000 0.270 146 N C 0.239 175.772 175.510 0.038 0.000 1.329 146 N CA 1.073 54.142 53.050 0.032 0.000 0.860 146 N CB 0.039 38.539 38.487 0.023 0.000 1.095 146 N HN 0.524 nan 8.380 nan 0.000 0.487 150 R N 1.693 122.256 120.500 0.106 0.000 2.738 150 R HA 0.245 4.585 4.340 -0.000 0.000 0.268 150 R C 0.593 176.993 176.300 0.166 0.000 1.062 150 R CA -0.528 55.660 56.100 0.147 0.000 1.158 150 R CB -0.095 30.309 30.300 0.174 0.000 1.046 150 R HN 0.517 nan 8.270 nan 0.000 0.493 151 L N 3.104 124.461 121.223 0.224 0.000 2.671 151 L HA 0.196 4.536 4.340 -0.000 0.000 0.188 151 L C -0.943 176.099 176.870 0.286 0.000 1.165 151 L CA -0.540 54.447 54.840 0.246 0.000 0.926 151 L CB -0.651 41.598 42.059 0.317 0.000 1.664 151 L HN 0.562 nan 8.230 nan 0.000 0.512 152 P HA -0.239 nan 4.420 nan 0.000 0.250 152 P C -0.579 176.734 177.300 0.021 0.000 1.217 152 P CA 0.551 63.498 63.100 -0.256 0.000 0.762 152 P CB -0.990 30.611 31.700 -0.165 0.000 0.953 153 F N -2.926 117.143 119.950 0.199 0.000 2.803 153 F HA -0.122 4.405 4.527 -0.000 0.000 0.323 153 F C -1.808 174.144 175.800 0.254 0.000 1.033 153 F CA -0.789 57.334 58.000 0.205 0.000 1.066 153 F CB -2.717 36.366 39.000 0.140 0.000 1.283 153 F HN 0.199 nan 8.300 nan 0.000 0.816 154 P HA 0.312 nan 4.420 nan 0.000 0.280 154 P C -0.030 177.313 177.300 0.072 0.000 1.244 154 P CA -0.472 62.643 63.100 0.025 0.000 0.784 154 P CB 1.853 33.518 31.700 -0.057 0.000 0.913 155 L N 3.763 124.947 121.223 -0.064 0.000 2.513 155 L HA 0.094 4.434 4.340 -0.000 0.000 0.272 155 L C 0.328 177.004 176.870 -0.323 0.000 1.187 155 L CA 0.961 55.455 54.840 -0.577 0.000 0.895 155 L CB -0.404 41.307 42.059 -0.579 0.000 1.147 155 L HN 0.306 nan 8.230 nan 0.000 0.483 156 K N 4.084 124.285 120.400 -0.331 0.000 2.211 156 K HA 0.569 4.889 4.320 -0.000 0.000 0.237 156 K C -1.026 175.489 176.600 -0.143 0.000 1.002 156 K CA -0.782 55.419 56.287 -0.144 0.000 0.885 156 K CB 1.552 34.011 32.500 -0.068 0.000 1.136 156 K HN 0.787 nan 8.250 nan 0.000 0.448 157 Q N -0.787 119.014 119.800 0.000 0.000 2.418 157 Q HA 0.695 5.034 4.340 -0.000 0.000 0.282 157 Q C -1.770 174.357 176.000 0.212 0.000 1.044 157 Q CA -1.045 54.804 55.803 0.077 0.000 0.813 157 Q CB 2.294 31.206 28.738 0.291 0.000 1.428 157 Q HN 0.315 nan 8.270 nan 0.000 0.402 158 V N 0.709 120.764 119.914 0.235 0.000 3.000 158 V HA 0.435 4.555 4.120 -0.000 0.000 0.300 158 V C -1.675 174.255 176.094 -0.273 0.000 1.251 158 V CA -0.675 61.664 62.300 0.064 0.000 0.972 158 V CB 2.258 34.070 31.823 -0.019 0.000 1.065 158 V HN 0.830 nan 8.190 nan 0.000 0.431 159 K N 4.759 124.666 120.400 -0.821 0.000 2.276 159 K HA 0.611 4.931 4.320 -0.000 0.000 0.285 159 K C -0.761 175.505 176.600 -0.557 0.000 1.062 159 K CA -0.279 55.247 56.287 -1.269 0.000 0.918 159 K CB 1.175 32.812 32.500 -1.438 0.000 1.055 159 K HN 0.812 nan 8.250 nan 0.000 0.477 160 V N 2.476 122.137 119.914 -0.422 0.000 2.604 160 V HA 0.590 4.710 4.120 -0.000 0.000 0.305 160 V C -2.555 173.418 176.094 -0.202 0.000 1.043 160 V CA -2.534 59.624 62.300 -0.237 0.000 0.888 160 V CB 1.370 33.099 31.823 -0.157 0.000 0.995 160 V HN 0.682 nan 8.190 nan 0.000 0.429 161 P HA 0.421 nan 4.420 nan 0.000 0.287 161 P C -0.123 177.126 177.300 -0.085 0.000 1.281 161 P CA -0.190 62.849 63.100 -0.101 0.000 0.781 161 P CB 1.314 32.970 31.700 -0.074 0.000 0.903 162 I N 4.008 124.531 120.570 -0.078 0.000 2.634 162 I HA 0.126 4.296 4.170 -0.000 0.000 0.284 162 I C 0.983 177.083 176.117 -0.029 0.000 1.124 162 I CA 0.281 61.539 61.300 -0.069 0.000 1.417 162 I CB 0.295 38.266 38.000 -0.047 0.000 1.396 162 I HN 0.229 nan 8.210 nan 0.000 0.571 163 M N 4.829 124.418 119.600 -0.019 0.000 2.530 163 M HA 0.312 4.792 4.480 -0.000 0.000 0.307 163 M C -0.370 175.938 176.300 0.014 0.000 1.161 163 M CA -0.680 54.619 55.300 -0.001 0.000 0.903 163 M CB 2.137 34.734 32.600 -0.003 0.000 1.711 163 M HN 0.452 nan 8.290 nan 0.000 0.451 164 E N 1.147 121.362 120.200 0.026 0.000 2.481 164 E HA -0.099 4.251 4.350 -0.000 0.000 0.263 164 E C 0.312 176.942 176.600 0.050 0.000 0.992 164 E CA 0.241 56.668 56.400 0.045 0.000 0.938 164 E CB 0.636 30.371 29.700 0.058 0.000 0.933 164 E HN 0.549 nan 8.360 nan 0.000 0.453 165 N N 1.959 120.697 118.700 0.064 0.000 2.036 165 N HA -0.256 4.484 4.740 -0.000 0.000 0.195 165 N C 1.735 177.304 175.510 0.098 0.000 1.037 165 N CA 1.637 54.726 53.050 0.065 0.000 0.855 165 N CB -0.102 38.427 38.487 0.071 0.000 1.033 165 N HN 0.533 nan 8.380 nan 0.000 0.423 166 H N -0.354 118.728 119.070 0.020 0.000 2.352 166 H HA -0.090 4.466 4.556 -0.000 0.000 0.299 166 H C 1.683 177.029 175.328 0.029 0.000 1.097 166 H CA 1.362 57.424 56.048 0.024 0.000 1.311 166 H CB 0.068 29.844 29.762 0.023 0.000 1.377 166 H HN 0.183 nan 8.280 nan 0.000 0.504 167 I N 0.656 121.182 120.570 -0.074 0.000 2.208 167 I HA -0.297 3.873 4.170 -0.000 0.000 0.245 167 I C 2.931 179.010 176.117 -0.063 0.000 1.097 167 I CA 0.787 62.014 61.300 -0.122 0.000 1.363 167 I CB -1.486 36.489 38.000 -0.041 0.000 1.051 167 I HN 0.436 nan 8.210 nan 0.000 0.413 168 c N 0.525 119.121 118.600 -0.007 0.000 2.440 168 c HA -0.159 4.411 4.570 -0.000 0.000 0.278 168 c C 2.636 176.776 174.090 0.083 0.000 1.295 168 c CA 0.969 57.326 56.329 0.047 0.000 1.738 168 c CB -0.892 41.626 42.510 0.012 0.000 1.987 168 c HN 0.532 nan 8.230 nan 0.000 0.492 169 D N 0.813 121.227 120.400 0.023 0.000 2.144 169 D HA -0.102 4.538 4.640 -0.000 0.000 0.199 169 D C 2.125 178.464 176.300 0.065 0.000 0.984 169 D CA 1.653 55.682 54.000 0.048 0.000 0.834 169 D CB -0.090 40.757 40.800 0.078 0.000 0.955 169 D HN 0.406 nan 8.370 nan 0.000 0.465 170 A N 0.402 123.197 122.820 -0.043 0.000 1.877 170 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 170 A C 2.153 179.740 177.584 0.005 0.000 1.186 170 A CA 1.585 53.578 52.037 -0.072 0.000 0.620 170 A CB -0.507 18.356 19.000 -0.228 0.000 0.822 170 A HN 0.186 nan 8.150 nan 0.000 0.443 171 K N -1.589 118.826 120.400 0.024 0.000 2.032 171 K HA -0.176 4.143 4.320 -0.000 0.000 0.209 171 K C 1.852 178.466 176.600 0.024 0.000 1.048 171 K CA 1.856 58.153 56.287 0.017 0.000 0.927 171 K CB -0.411 32.097 32.500 0.013 0.000 0.712 171 K HN 0.563 nan 8.250 nan 0.000 0.441 172 Y N 1.139 121.427 120.300 -0.021 0.000 2.073 172 Y HA -0.184 4.366 4.550 -0.000 0.000 0.257 172 Y C 0.918 176.830 175.900 0.020 0.000 1.093 172 Y CA 0.920 59.025 58.100 0.008 0.000 1.076 172 Y CB -0.522 37.958 38.460 0.033 0.000 0.984 172 Y HN -0.277 nan 8.280 nan 0.000 0.478 173 V N 1.965 121.908 119.914 0.048 0.000 3.825 173 V HA -0.304 3.816 4.120 -0.000 0.000 0.521 173 V C -0.025 176.102 176.094 0.055 0.000 0.682 173 V CA -0.162 62.164 62.300 0.043 0.000 2.054 173 V CB -0.508 31.337 31.823 0.038 0.000 2.452 173 V HN 0.316 nan 8.190 nan 0.000 0.514 174 R N 4.948 125.478 120.500 0.051 0.000 2.442 174 R HA 0.370 4.710 4.340 -0.000 0.000 0.291 174 R C 0.938 177.274 176.300 0.060 0.000 1.069 174 R CA -0.049 56.086 56.100 0.059 0.000 1.022 174 R CB 0.697 31.027 30.300 0.050 0.000 0.976 174 R HN 0.727 nan 8.270 nan 0.000 0.443 175 I N 1.482 122.097 120.570 0.075 0.000 3.136 175 I HA -0.005 4.165 4.170 -0.000 0.000 0.262 175 I C 0.334 176.510 176.117 0.097 0.000 1.132 175 I CA 0.461 61.819 61.300 0.098 0.000 1.450 175 I CB 0.458 38.539 38.000 0.135 0.000 1.315 175 I HN 0.154 nan 8.210 nan 0.000 0.460 176 V N 3.938 123.858 119.914 0.010 0.000 2.368 176 V HA 0.270 4.390 4.120 -0.000 0.000 0.266 176 V C 0.204 176.311 176.094 0.022 0.000 1.045 176 V CA -0.447 61.831 62.300 -0.037 0.000 0.899 176 V CB 0.496 32.236 31.823 -0.138 0.000 1.006 176 V HN 0.225 nan 8.190 nan 0.000 0.470 177 R N 2.552 123.077 120.500 0.041 0.000 2.549 177 R HA 0.334 4.674 4.340 -0.000 0.000 0.259 177 R C 0.437 176.730 176.300 -0.012 0.000 1.095 177 R CA -0.903 55.207 56.100 0.017 0.000 1.148 177 R CB 0.776 31.080 30.300 0.006 0.000 1.181 177 R HN 0.540 nan 8.270 nan 0.000 0.571 178 D N 1.215 121.603 120.400 -0.020 0.000 2.263 178 D HA -0.131 4.509 4.640 -0.000 0.000 0.208 178 D C 0.726 176.953 176.300 -0.122 0.000 0.971 178 D CA 1.320 55.317 54.000 -0.006 0.000 0.867 178 D CB -0.045 40.800 40.800 0.075 0.000 0.929 178 D HN 0.527 nan 8.370 nan 0.000 0.492 179 D N -0.600 119.563 120.400 -0.395 0.000 2.358 179 D HA 0.000 4.640 4.640 -0.000 0.000 0.224 179 D C 0.566 176.740 176.300 -0.209 0.000 1.123 179 D CA -0.029 53.504 54.000 -0.777 0.000 0.833 179 D CB -0.091 39.944 40.800 -1.275 0.000 0.946 179 D HN 0.144 nan 8.370 nan 0.000 0.505 180 M N 0.293 119.850 119.600 -0.071 0.000 2.716 180 M HA 0.529 5.009 4.480 -0.000 0.000 0.307 180 M C -0.843 175.472 176.300 0.025 0.000 1.223 180 M CA -1.078 54.232 55.300 0.016 0.000 0.871 180 M CB 3.326 35.941 32.600 0.025 0.000 1.739 180 M HN -0.061 nan 8.290 nan 0.000 0.475 181 L N 1.054 122.303 121.223 0.043 0.000 2.376 181 L HA 0.936 5.276 4.340 -0.000 0.000 0.258 181 L C -1.647 175.249 176.870 0.044 0.000 1.013 181 L CA -0.509 54.349 54.840 0.030 0.000 0.822 181 L CB 2.147 44.213 42.059 0.011 0.000 1.388 181 L HN 1.084 nan 8.230 nan 0.000 0.413 182 c N 1.927 120.534 118.600 0.012 0.000 3.090 182 c HA 1.056 5.626 4.570 -0.000 0.000 0.305 182 c C -0.406 173.684 174.090 -0.000 0.000 1.292 182 c CA 0.057 56.418 56.329 0.052 0.000 1.482 182 c CB 0.721 43.221 42.510 -0.017 0.000 1.897 182 c HN 1.325 nan 8.230 nan 0.000 0.469 183 A N 1.055 123.910 122.820 0.059 0.000 2.597 183 A HA 1.057 5.377 4.320 -0.000 0.000 0.292 183 A C -0.147 177.463 177.584 0.042 0.000 1.057 183 A CA 0.567 52.593 52.037 -0.019 0.000 0.674 183 A CB 0.658 19.548 19.000 -0.182 0.000 1.278 183 A HN 3.334 nan 8.150 nan 0.000 0.416 184 G N 0.340 109.132 108.800 -0.014 0.000 2.462 184 G HA2 0.495 4.455 3.960 -0.000 0.000 0.685 184 G HA3 0.495 4.455 3.960 -0.000 0.000 0.685 184 G C -0.938 173.951 174.900 -0.018 0.000 1.295 184 G CA 0.465 45.557 45.100 -0.012 0.000 0.941 184 G HN 2.563 nan 8.290 nan 0.000 0.554 185 N N -3.620 115.066 118.700 -0.024 0.000 3.522 185 N HA 0.632 5.371 4.740 -0.000 0.000 0.328 185 N C 1.048 176.542 175.510 -0.027 0.000 1.623 185 N CA 0.564 53.597 53.050 -0.027 0.000 0.812 185 N CB 0.060 38.527 38.487 -0.032 0.000 2.008 185 N HN 1.094 nan 8.380 nan 0.000 0.601 186 T N -2.820 111.717 114.554 -0.029 0.000 3.113 186 T HA 0.123 4.473 4.350 -0.000 0.000 0.263 186 T C 0.884 175.572 174.700 -0.020 0.000 1.143 186 T CA 0.769 62.854 62.100 -0.026 0.000 1.090 186 T CB -0.313 68.539 68.868 -0.027 0.000 0.922 186 T HN 0.477 nan 8.240 nan 0.000 0.521 187 R N 0.082 120.568 120.500 -0.022 0.000 2.369 187 R HA 0.324 4.664 4.340 -0.000 0.000 0.210 187 R C 0.218 176.504 176.300 -0.022 0.000 0.881 187 R CA -0.097 55.991 56.100 -0.020 0.000 1.031 187 R CB 0.740 31.027 30.300 -0.021 0.000 1.184 187 R HN 0.257 nan 8.270 nan 0.000 0.581 188 R N 0.835 121.317 120.500 -0.030 0.000 2.532 188 R HA 0.380 4.720 4.340 -0.000 0.000 0.297 188 R C -1.485 174.802 176.300 -0.022 0.000 0.984 188 R CA -0.638 55.440 56.100 -0.037 0.000 0.884 188 R CB 1.881 32.137 30.300 -0.072 0.000 1.182 188 R HN -0.144 nan 8.270 nan 0.000 0.442 189 D N 0.298 120.693 120.400 -0.008 0.000 2.764 189 D HA 0.181 4.820 4.640 -0.000 0.000 0.293 189 D C -1.102 175.210 176.300 0.019 0.000 1.287 189 D CA -0.285 53.723 54.000 0.014 0.000 0.768 189 D CB 1.824 42.626 40.800 0.004 0.000 1.288 189 D HN 0.424 nan 8.370 nan 0.000 0.426 190 S N -0.552 115.161 115.700 0.021 0.000 2.722 190 S HA 0.853 5.323 4.470 -0.000 0.000 0.292 190 S C -0.194 174.400 174.600 -0.009 0.000 1.135 190 S CA -0.546 57.657 58.200 0.005 0.000 1.003 190 S CB 1.794 64.987 63.200 -0.011 0.000 1.067 190 S HN 0.691 nan 8.310 nan 0.000 0.546 191 c N -0.175 118.433 118.600 0.013 0.000 3.314 191 c HA 0.518 5.088 4.570 -0.000 0.000 0.344 191 c C -1.376 172.754 174.090 0.067 0.000 1.461 191 c CA -0.535 55.814 56.329 0.033 0.000 1.249 191 c CB 1.087 43.622 42.510 0.043 0.000 1.632 191 c HN 1.006 nan 8.230 nan 0.000 0.452 192 Q N 1.040 120.889 119.800 0.081 0.000 2.478 192 Q HA 0.384 4.724 4.340 -0.000 0.000 0.323 192 Q C 0.968 177.058 176.000 0.151 0.000 1.087 192 Q CA 2.083 57.955 55.803 0.114 0.000 1.056 192 Q CB -0.187 28.614 28.738 0.105 0.000 1.018 192 Q HN 1.475 nan 8.270 nan 0.000 0.387 193 G N 2.652 111.563 108.800 0.185 0.000 2.253 193 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.209 193 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.209 193 G C 0.465 175.552 174.900 0.312 0.000 0.997 193 G CA 0.035 45.303 45.100 0.279 0.000 0.640 193 G HN 0.589 nan 8.290 nan 0.000 0.496 194 D N 1.077 121.584 120.400 0.178 0.000 2.354 194 D HA 0.214 4.854 4.640 -0.000 0.000 0.209 194 D C 1.327 177.676 176.300 0.082 0.000 1.015 194 D CA 0.594 54.668 54.000 0.123 0.000 0.867 194 D CB 0.230 41.062 40.800 0.053 0.000 0.933 194 D HN 0.327 nan 8.370 nan 0.000 0.520 195 S N -0.429 115.323 115.700 0.088 0.000 2.561 195 S HA 0.249 4.719 4.470 -0.000 0.000 0.294 195 S C 1.602 176.188 174.600 -0.023 0.000 1.294 195 S CA 0.911 59.151 58.200 0.067 0.000 1.055 195 S CB 0.828 64.139 63.200 0.184 0.000 0.819 195 S HN 0.484 nan 8.310 nan 0.000 0.503 196 G N 2.078 110.848 108.800 -0.050 0.000 2.267 196 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.257 196 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.257 196 G C 0.492 175.389 174.900 -0.005 0.000 0.998 196 G CA 0.165 45.221 45.100 -0.074 0.000 0.620 196 G HN 1.151 nan 8.290 nan 0.000 0.529 197 G N 0.907 109.721 108.800 0.023 0.000 2.651 197 G HA2 0.561 4.521 3.960 -0.000 0.000 0.260 197 G HA3 0.561 4.521 3.960 -0.000 0.000 0.260 197 G C -1.851 173.087 174.900 0.064 0.000 1.216 197 G CA -0.054 45.072 45.100 0.044 0.000 0.913 197 G HN 0.431 nan 8.290 nan 0.000 0.535 198 P HA 0.338 nan 4.420 nan 0.000 0.287 198 P C -0.983 176.314 177.300 -0.005 0.000 1.270 198 P CA -0.574 62.548 63.100 0.037 0.000 0.844 198 P CB 2.116 33.853 31.700 0.061 0.000 1.068 199 L N 3.053 124.241 121.223 -0.059 0.000 2.388 199 L HA 0.369 4.709 4.340 -0.000 0.000 0.267 199 L C -0.460 176.312 176.870 -0.164 0.000 0.995 199 L CA -0.940 53.790 54.840 -0.185 0.000 0.864 199 L CB 1.299 43.084 42.059 -0.456 0.000 1.216 199 L HN 0.174 nan 8.230 nan 0.000 0.430 200 V N 1.125 121.009 119.914 -0.049 0.000 2.630 200 V HA 0.713 4.833 4.120 -0.000 0.000 0.305 200 V C -0.300 176.011 176.094 0.361 0.000 1.046 200 V CA -0.647 61.724 62.300 0.119 0.000 0.934 200 V CB 1.520 33.469 31.823 0.212 0.000 1.003 200 V HN 0.791 nan 8.190 nan 0.000 0.451 201 c N 3.293 122.125 118.600 0.386 0.000 2.547 201 c HA 0.615 5.185 4.570 -0.000 0.000 0.313 201 c C -0.124 174.135 174.090 0.282 0.000 1.191 201 c CA -0.917 55.641 56.329 0.381 0.000 1.474 201 c CB 1.250 43.865 42.510 0.176 0.000 2.081 201 c HN 1.069 nan 8.230 nan 0.000 0.476 202 K N 1.980 122.303 120.400 -0.128 0.000 2.284 202 K HA 0.542 4.861 4.320 -0.000 0.000 0.287 202 K C -1.008 175.476 176.600 -0.193 0.000 1.081 202 K CA -0.083 55.868 56.287 -0.559 0.000 0.910 202 K CB 0.404 32.163 32.500 -1.236 0.000 1.088 202 K HN 0.607 nan 8.250 nan 0.000 0.478 203 V N 5.773 125.636 119.914 -0.085 0.000 2.347 203 V HA 0.148 4.268 4.120 -0.000 0.000 0.280 203 V C -0.139 175.917 176.094 -0.064 0.000 1.021 203 V CA -0.981 61.301 62.300 -0.030 0.000 0.847 203 V CB 1.028 32.866 31.823 0.025 0.000 0.990 203 V HN 0.993 nan 8.190 nan 0.000 0.444 204 N N 4.420 123.080 118.700 -0.066 0.000 2.642 204 N HA -0.191 4.549 4.740 -0.000 0.000 0.269 204 N C 1.216 176.681 175.510 -0.075 0.000 1.073 204 N CA 1.139 54.154 53.050 -0.059 0.000 0.748 204 N CB -0.570 37.892 38.487 -0.041 0.000 0.894 204 N HN 1.451 nan 8.380 nan 0.000 0.548 205 G N -0.349 108.382 108.800 -0.115 0.000 2.269 205 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.277 205 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.277 205 G C 0.037 174.860 174.900 -0.128 0.000 1.008 205 G CA 1.209 46.231 45.100 -0.130 0.000 0.774 205 G HN 0.605 nan 8.290 nan 0.000 0.511 206 T N -0.669 113.795 114.554 -0.151 0.000 2.928 206 T HA 0.424 4.774 4.350 -0.000 0.000 0.296 206 T C -0.425 174.240 174.700 -0.059 0.000 1.000 206 T CA -0.611 61.454 62.100 -0.058 0.000 0.989 206 T CB 0.978 69.853 68.868 0.012 0.000 1.005 206 T HN 0.319 nan 8.240 nan 0.000 0.442 207 W N 3.808 125.179 121.300 0.118 0.000 2.356 207 W HA 0.534 5.194 4.660 -0.000 0.000 0.311 207 W C -0.194 176.314 176.519 -0.018 0.000 1.328 207 W CA -0.718 56.687 57.345 0.100 0.000 1.251 207 W CB 0.348 29.913 29.460 0.174 0.000 1.280 207 W HN 0.324 nan 8.180 nan 0.000 0.524 208 L N 3.083 124.468 121.223 0.271 0.000 2.346 208 L HA 0.335 4.675 4.340 -0.000 0.000 0.276 208 L C 0.107 177.027 176.870 0.083 0.000 1.006 208 L CA -1.211 53.736 54.840 0.178 0.000 0.817 208 L CB 1.757 44.005 42.059 0.316 0.000 1.272 208 L HN 0.332 nan 8.230 nan 0.000 0.421 209 Q N 1.623 121.406 119.800 -0.028 0.000 2.369 209 Q HA 0.268 4.608 4.340 -0.000 0.000 0.247 209 Q C 0.556 176.496 176.000 -0.101 0.000 1.083 209 Q CA -0.114 55.627 55.803 -0.102 0.000 0.905 209 Q CB 1.452 30.111 28.738 -0.131 0.000 1.305 209 Q HN 0.862 nan 8.270 nan 0.000 0.465 210 A N 3.358 125.973 122.820 -0.343 0.000 2.021 210 A HA 0.266 4.586 4.320 -0.000 0.000 0.216 210 A C 0.790 178.209 177.584 -0.275 0.000 1.163 210 A CA 1.087 52.752 52.037 -0.620 0.000 0.676 210 A CB 0.264 18.320 19.000 -1.573 0.000 0.818 210 A HN 0.722 nan 8.150 nan 0.000 0.453 211 G N -2.344 106.331 108.800 -0.209 0.000 2.708 211 G HA2 0.506 4.466 3.960 -0.000 0.000 0.289 211 G HA3 0.506 4.466 3.960 -0.000 0.000 0.289 211 G C -1.730 173.217 174.900 0.078 0.000 1.416 211 G CA -0.300 44.769 45.100 -0.052 0.000 0.829 211 G HN 0.310 nan 8.290 nan 0.000 0.480 212 V N 0.657 120.690 119.914 0.198 0.000 2.483 212 V HA 0.322 4.442 4.120 -0.000 0.000 0.297 212 V C 0.301 176.525 176.094 0.217 0.000 1.027 212 V CA -0.729 61.678 62.300 0.178 0.000 0.855 212 V CB 1.559 33.441 31.823 0.097 0.000 0.995 212 V HN 0.649 nan 8.190 nan 0.000 0.424 213 V N 4.204 124.215 119.914 0.161 0.000 2.555 213 V HA -0.004 4.116 4.120 -0.000 0.000 0.299 213 V C 1.215 177.272 176.094 -0.062 0.000 1.012 213 V CA 1.529 63.738 62.300 -0.152 0.000 1.180 213 V CB 0.648 32.420 31.823 -0.085 0.000 0.887 213 V HN 1.094 nan 8.190 nan 0.000 0.476 214 S N 5.430 121.052 115.700 -0.130 0.000 2.942 214 S HA 0.349 4.819 4.470 -0.000 0.000 0.220 214 S C 0.040 174.786 174.600 0.244 0.000 0.945 214 S CA 0.201 58.503 58.200 0.170 0.000 0.851 214 S CB 0.520 63.859 63.200 0.232 0.000 0.820 214 S HN 0.894 nan 8.310 nan 0.000 0.624 215 W N -0.268 120.943 121.300 -0.148 0.000 2.895 215 W HA 0.618 5.278 4.660 -0.000 0.000 0.377 215 W C -0.601 175.856 176.519 -0.104 0.000 1.191 215 W CA -0.468 56.794 57.345 -0.138 0.000 1.179 215 W CB 0.301 29.674 29.460 -0.145 0.000 1.469 215 W HN 0.653 nan 8.180 nan 0.000 0.577 216 G N 0.172 109.075 108.800 0.173 0.000 2.355 216 G HA2 0.321 4.281 3.960 -0.000 0.000 0.296 216 G HA3 0.321 4.281 3.960 -0.000 0.000 0.296 216 G C -2.019 173.049 174.900 0.281 0.000 1.507 216 G CA -0.845 44.277 45.100 0.036 0.000 0.823 216 G HN 0.766 nan 8.290 nan 0.000 0.569 220 c N 0.930 119.536 118.600 0.010 0.000 3.114 220 c HA 0.800 5.370 4.570 -0.000 0.000 0.215 220 c C -0.379 173.707 174.090 -0.006 0.000 1.759 220 c CA -0.648 55.682 56.329 0.003 0.000 1.455 220 c CB -1.014 41.504 42.510 0.013 0.000 2.528 220 c HN 0.588 nan 8.230 nan 0.000 0.511 221 Q N 0.084 119.859 119.800 -0.042 0.000 2.896 221 Q HA 0.167 4.507 4.340 -0.000 0.000 0.241 221 Q C -3.129 172.824 176.000 -0.080 0.000 0.999 221 Q CA -0.802 54.966 55.803 -0.057 0.000 0.912 221 Q CB 0.747 29.446 28.738 -0.066 0.000 2.012 221 Q HN 0.022 nan 8.270 nan 0.000 0.489 222 P HA 0.034 nan 4.420 nan 0.000 0.262 222 P C -0.290 176.939 177.300 -0.117 0.000 1.182 222 P CA 0.821 63.875 63.100 -0.077 0.000 0.761 222 P CB 0.115 31.779 31.700 -0.060 0.000 0.795 223 N N 0.953 119.587 118.700 -0.109 0.000 2.714 223 N HA -0.219 4.521 4.740 -0.000 0.000 0.250 223 N C -0.428 174.911 175.510 -0.285 0.000 1.117 223 N CA 0.270 53.234 53.050 -0.142 0.000 0.719 223 N CB -0.554 37.858 38.487 -0.126 0.000 1.081 223 N HN 0.374 nan 8.380 nan 0.000 0.557 224 R N -0.331 119.999 120.500 -0.284 0.000 2.644 224 R HA 0.256 4.596 4.340 -0.000 0.000 0.271 224 R C -2.630 173.599 176.300 -0.118 0.000 1.687 224 R CA -1.233 54.567 56.100 -0.499 0.000 1.655 224 R CB 0.687 30.708 30.300 -0.465 0.000 1.285 224 R HN 0.178 nan 8.270 nan 0.000 0.643 225 P HA 0.053 nan 4.420 nan 0.000 0.272 225 P C 0.466 177.812 177.300 0.077 0.000 1.223 225 P CA -0.082 63.063 63.100 0.075 0.000 0.784 225 P CB 0.910 32.654 31.700 0.074 0.000 0.923 226 G N 2.557 111.372 108.800 0.026 0.000 2.380 226 G HA2 0.288 4.248 3.960 -0.000 0.000 0.242 226 G HA3 0.288 4.248 3.960 -0.000 0.000 0.242 226 G C -0.088 174.724 174.900 -0.147 0.000 1.298 226 G CA -0.322 44.727 45.100 -0.086 0.000 0.878 226 G HN 0.362 nan 8.290 nan 0.000 0.542 227 I N 1.927 122.195 120.570 -0.504 0.000 2.392 227 I HA 0.407 4.577 4.170 -0.000 0.000 0.295 227 I C -0.597 175.232 176.117 -0.480 0.000 0.985 227 I CA -1.142 59.824 61.300 -0.557 0.000 1.221 227 I CB 1.034 38.258 38.000 -1.294 0.000 1.366 227 I HN 0.356 nan 8.210 nan 0.000 0.467 228 Y N 2.399 122.580 120.300 -0.198 0.000 2.570 228 Y HA 0.404 4.954 4.550 -0.000 0.000 0.345 228 Y C 0.637 176.525 175.900 -0.021 0.000 1.014 228 Y CA -1.035 57.016 58.100 -0.081 0.000 1.063 228 Y CB 1.438 39.852 38.460 -0.076 0.000 1.272 228 Y HN 0.361 nan 8.280 nan 0.000 0.477 229 T N 2.772 117.442 114.554 0.192 0.000 2.737 229 T HA 0.198 4.548 4.350 -0.000 0.000 0.296 229 T C 0.126 174.934 174.700 0.179 0.000 0.922 229 T CA -0.590 61.610 62.100 0.167 0.000 1.079 229 T CB -0.040 68.907 68.868 0.131 0.000 0.892 229 T HN 0.380 nan 8.240 nan 0.000 0.514 230 R N 3.793 124.390 120.500 0.161 0.000 2.399 230 R HA 0.103 4.443 4.340 -0.000 0.000 0.324 230 R C 1.013 177.458 176.300 0.242 0.000 1.030 230 R CA -0.202 55.996 56.100 0.163 0.000 0.984 230 R CB 0.079 30.465 30.300 0.144 0.000 0.961 230 R HN 0.501 nan 8.270 nan 0.000 0.433 231 V N 3.527 123.565 119.914 0.207 0.000 2.343 231 V HA -0.276 3.844 4.120 -0.000 0.000 0.247 231 V C 2.466 178.701 176.094 0.234 0.000 1.051 231 V CA 2.334 64.774 62.300 0.235 0.000 1.036 231 V CB -0.772 31.147 31.823 0.160 0.000 0.654 231 V HN 0.988 nan 8.190 nan 0.000 0.451 232 T N -1.799 112.884 114.554 0.216 0.000 2.778 232 T HA -0.352 3.998 4.350 -0.000 0.000 0.269 232 T C 1.833 176.593 174.700 0.099 0.000 1.050 232 T CA 2.111 64.306 62.100 0.157 0.000 1.137 232 T CB -0.722 68.237 68.868 0.153 0.000 0.860 232 T HN 0.496 nan 8.240 nan 0.000 0.468 233 Y N 1.290 121.565 120.300 -0.042 0.000 2.352 233 Y HA 0.028 4.577 4.550 -0.000 0.000 0.292 233 Y C 0.901 176.559 175.900 -0.403 0.000 1.136 233 Y CA 0.567 58.508 58.100 -0.265 0.000 1.227 233 Y CB -0.080 38.123 38.460 -0.428 0.000 0.991 233 Y HN 0.322 nan 8.280 nan 0.000 0.545 234 Y N -1.098 119.381 120.300 0.298 0.000 2.720 234 Y HA 0.208 4.758 4.550 -0.000 0.000 0.268 234 Y C 1.306 177.349 175.900 0.239 0.000 1.142 234 Y CA -0.529 57.756 58.100 0.308 0.000 1.193 234 Y CB -0.257 38.404 38.460 0.334 0.000 1.176 234 Y HN -0.006 nan 8.280 nan 0.000 0.542 235 L N -0.398 120.935 121.223 0.183 0.000 2.046 235 L HA -0.232 4.108 4.340 -0.000 0.000 0.208 235 L C 1.607 178.462 176.870 -0.027 0.000 1.077 235 L CA 1.465 56.293 54.840 -0.020 0.000 0.747 235 L CB -0.141 41.906 42.059 -0.021 0.000 0.896 235 L HN 0.211 nan 8.230 nan 0.000 0.432 236 D N -1.006 119.472 120.400 0.130 0.000 2.149 236 D HA -0.242 4.398 4.640 -0.000 0.000 0.198 236 D C 1.693 178.121 176.300 0.214 0.000 0.990 236 D CA 1.090 55.190 54.000 0.167 0.000 0.839 236 D CB -0.230 40.653 40.800 0.138 0.000 0.948 236 D HN 0.444 nan 8.370 nan 0.000 0.460 237 W N 1.286 122.672 121.300 0.144 0.000 2.409 237 W HA -0.003 4.657 4.660 -0.000 0.000 0.299 237 W C 1.988 178.615 176.519 0.181 0.000 1.203 237 W CA 0.846 58.292 57.345 0.169 0.000 1.298 237 W CB -0.282 29.347 29.460 0.282 0.000 1.127 237 W HN -0.144 nan 8.180 nan 0.000 0.528 238 I N -0.356 120.304 120.570 0.150 0.000 2.226 238 I HA -0.332 3.838 4.170 -0.000 0.000 0.245 238 I C 2.023 178.008 176.117 -0.221 0.000 1.100 238 I CA 1.751 62.968 61.300 -0.139 0.000 1.374 238 I CB -0.914 37.041 38.000 -0.075 0.000 1.057 238 I HN 0.024 nan 8.210 nan 0.000 0.413 239 H N -1.539 117.469 119.070 -0.104 0.000 2.545 239 H HA -0.177 4.379 4.556 -0.000 0.000 0.282 239 H C 1.929 177.096 175.328 -0.269 0.000 1.020 239 H CA 0.587 56.531 56.048 -0.173 0.000 1.243 239 H CB -0.049 29.662 29.762 -0.085 0.000 1.377 239 H HN 0.373 nan 8.280 nan 0.000 0.581 240 H N -0.761 118.114 119.070 -0.326 0.000 2.524 240 H HA -0.106 4.450 4.556 -0.000 0.000 0.282 240 H C 0.728 175.531 175.328 -0.875 0.000 1.016 240 H CA 1.313 57.009 56.048 -0.587 0.000 1.270 240 H CB 0.258 29.565 29.762 -0.759 0.000 1.394 240 H HN 0.366 nan 8.280 nan 0.000 0.568 241 Y N -1.916 118.085 120.300 -0.499 0.000 2.736 241 Y HA 0.249 4.799 4.550 -0.000 0.000 0.272 241 Y C 0.599 175.922 175.900 -0.963 0.000 1.118 241 Y CA -0.102 57.581 58.100 -0.695 0.000 1.248 241 Y CB 0.584 38.546 38.460 -0.829 0.000 1.437 241 Y HN -0.144 nan 8.280 nan 0.000 0.481 242 V N 5.280 124.704 119.914 -0.816 0.000 2.368 242 V HA 0.216 4.336 4.120 -0.000 0.000 0.266 242 V C -2.045 173.770 176.094 -0.466 0.000 1.045 242 V CA -2.121 59.618 62.300 -0.936 0.000 0.899 242 V CB 0.375 31.762 31.823 -0.726 0.000 1.006 242 V HN 0.020 nan 8.190 nan 0.000 0.470 243 P HA 0.099 nan 4.420 nan 0.000 0.269 243 P C -0.231 176.983 177.300 -0.143 0.000 1.217 243 P CA -0.278 62.674 63.100 -0.247 0.000 0.783 243 P CB 0.837 32.432 31.700 -0.174 0.000 0.898 244 K N 0.000 120.321 120.400 -0.132 0.000 2.780 244 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 244 K CA 0.000 56.218 56.287 -0.114 0.000 0.838 244 K CB 0.000 32.398 32.500 -0.170 0.000 1.064 244 K HN 0.000 nan 8.250 nan 0.000 0.543