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 3god_1_B DATA FIRST_RESID 3 DATA SEQUENCE DISPSELKTI LHSKRANLYY LQHCRVLVNG GRVEYVTDEG RHSHYWNIPI DATA SEQUENCE ANTTSLLLGT GTSITQAAXR ELARAGVLVG FCGGGGTPLF SANEVDVEVS DATA SEQUENCE WLTPQSEYRP TEYLQRWVGF WFDEEKRLVA ARHFQRARLE RIRHSWLEDR DATA SEQUENCE VLRDAGFAVD ATALAVAVED SARALEQAPN HEHLLTEEAR LSKRLFKLAA DATA SEQUENCE QATRYGEFVR AKRGSGGDPA NRFLDHGNYL AYGLAATATW VLGIPHGLAV DATA SEQUENCE LHGKTRRGGL VFDVADLIKD SLILPQAFLS AXRGDEEQDF RQACLDNLSR DATA SEQUENCE AQALDFXIDT LKDVAQRST 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.310 176.300 0.017 0.000 2.045 3 D CA 0.000 54.008 54.000 0.014 0.000 0.868 3 D CB 0.000 40.808 40.800 0.014 0.000 0.688 4 I N 2.299 122.879 120.570 0.018 0.000 2.460 4 I HA 0.403 4.572 4.170 -0.002 0.000 0.298 4 I C 0.477 176.606 176.117 0.021 0.000 0.989 4 I CA -0.828 60.485 61.300 0.022 0.000 1.173 4 I CB 1.902 39.916 38.000 0.023 0.000 1.338 4 I HN 0.084 nan 8.210 nan 0.000 0.456 5 S N 5.180 120.893 115.700 0.023 0.000 2.589 5 S HA 0.144 4.613 4.470 -0.002 0.000 0.265 5 S C -1.930 172.684 174.600 0.023 0.000 1.342 5 S CA -0.908 57.305 58.200 0.021 0.000 1.005 5 S CB 0.279 63.492 63.200 0.021 0.000 0.909 5 S HN 0.462 nan 8.310 nan 0.000 0.555 6 P HA 0.001 nan 4.420 nan 0.000 0.220 6 P C 1.375 178.692 177.300 0.029 0.000 1.148 6 P CA 0.900 64.015 63.100 0.025 0.000 0.803 6 P CB -0.024 31.691 31.700 0.024 0.000 0.782 7 S N -0.291 115.425 115.700 0.027 0.000 2.355 7 S HA -0.161 4.307 4.470 -0.002 0.000 0.222 7 S C 1.778 176.394 174.600 0.027 0.000 1.031 7 S CA 1.266 59.481 58.200 0.026 0.000 0.993 7 S CB -0.716 62.497 63.200 0.022 0.000 0.859 7 S HN 0.332 nan 8.310 nan 0.000 0.453 8 E N 0.867 121.087 120.200 0.032 0.000 2.110 8 E HA -0.091 4.258 4.350 -0.002 0.000 0.193 8 E C 2.048 178.667 176.600 0.032 0.000 0.988 8 E CA 0.778 57.199 56.400 0.034 0.000 0.804 8 E CB -0.270 29.454 29.700 0.041 0.000 0.745 8 E HN 0.391 nan 8.360 nan 0.000 0.458 9 L N 0.938 122.180 121.223 0.033 0.000 2.017 9 L HA -0.232 4.106 4.340 -0.002 0.000 0.208 9 L C 2.350 179.246 176.870 0.044 0.000 1.073 9 L CA 1.441 56.301 54.840 0.035 0.000 0.745 9 L CB -0.262 41.816 42.059 0.031 0.000 0.894 9 L HN 0.023 nan 8.230 nan 0.000 0.432 10 K N -0.834 119.595 120.400 0.048 0.000 2.097 10 K HA -0.136 4.183 4.320 -0.002 0.000 0.206 10 K C 2.036 178.691 176.600 0.092 0.000 1.049 10 K CA 1.732 58.061 56.287 0.070 0.000 0.933 10 K CB -0.277 32.265 32.500 0.069 0.000 0.717 10 K HN 0.260 nan 8.250 nan 0.000 0.442 11 T N 1.511 116.096 114.554 0.053 0.000 2.708 11 T HA -0.105 4.244 4.350 -0.002 0.000 0.266 11 T C 1.813 176.553 174.700 0.066 0.000 1.037 11 T CA 1.198 63.320 62.100 0.036 0.000 1.146 11 T CB -0.202 68.655 68.868 -0.018 0.000 0.865 11 T HN 0.143 nan 8.240 nan 0.000 0.435 12 I N 0.447 121.048 120.570 0.051 0.000 2.226 12 I HA -0.145 4.024 4.170 -0.002 0.000 0.245 12 I C 2.321 178.479 176.117 0.068 0.000 1.100 12 I CA 0.931 62.262 61.300 0.051 0.000 1.374 12 I CB -0.365 37.658 38.000 0.038 0.000 1.057 12 I HN 0.166 nan 8.210 nan 0.000 0.413 13 L N 0.363 121.631 121.223 0.076 0.000 2.056 13 L HA -0.242 4.097 4.340 -0.002 0.000 0.207 13 L C 2.589 179.513 176.870 0.090 0.000 1.078 13 L CA 1.940 56.821 54.840 0.068 0.000 0.749 13 L CB -0.746 41.351 42.059 0.062 0.000 0.901 13 L HN 0.204 nan 8.230 nan 0.000 0.433 14 H N -1.308 117.787 119.070 0.041 0.000 2.352 14 H HA -0.161 4.393 4.556 -0.003 0.000 0.299 14 H C 2.378 177.731 175.328 0.042 0.000 1.097 14 H CA 1.657 57.739 56.048 0.056 0.000 1.311 14 H CB 0.100 29.915 29.762 0.088 0.000 1.377 14 H HN 0.532 nan 8.280 nan 0.000 0.504 15 S N -0.241 115.578 115.700 0.199 0.000 2.507 15 S HA -0.083 4.385 4.470 -0.002 0.000 0.235 15 S C 1.514 176.156 174.600 0.070 0.000 0.988 15 S CA 0.864 59.140 58.200 0.127 0.000 0.944 15 S CB -0.061 63.187 63.200 0.080 0.000 0.762 15 S HN 0.440 nan 8.310 nan 0.000 0.526 16 K N 0.486 120.914 120.400 0.047 0.000 2.374 16 K HA 0.220 4.539 4.320 -0.002 0.000 0.196 16 K C 0.130 176.726 176.600 -0.006 0.000 1.023 16 K CA -0.238 56.061 56.287 0.020 0.000 1.103 16 K CB 0.300 32.811 32.500 0.019 0.000 0.848 16 K HN 0.354 nan 8.250 nan 0.000 0.528 17 R N 0.392 120.875 120.500 -0.029 0.000 2.537 17 R HA 0.090 4.429 4.340 -0.002 0.000 0.280 17 R C 0.791 177.067 176.300 -0.040 0.000 1.058 17 R CA -0.047 56.018 56.100 -0.058 0.000 1.057 17 R CB 0.742 30.960 30.300 -0.136 0.000 0.973 17 R HN 0.100 nan 8.270 nan 0.000 0.438 18 A N 3.087 125.882 122.820 -0.040 0.000 2.197 18 A HA 0.082 4.400 4.320 -0.002 0.000 0.210 18 A C 0.132 177.666 177.584 -0.084 0.000 1.180 18 A CA 0.085 52.091 52.037 -0.051 0.000 0.846 18 A CB 0.202 19.177 19.000 -0.043 0.000 0.884 18 A HN 0.570 nan 8.150 nan 0.000 0.487 19 N N -0.127 118.525 118.700 -0.080 0.000 2.498 19 N HA 0.594 5.332 4.740 -0.002 0.000 0.287 19 N C -1.122 174.292 175.510 -0.161 0.000 1.097 19 N CA -0.004 52.946 53.050 -0.167 0.000 0.973 19 N CB 1.766 40.201 38.487 -0.087 0.000 1.153 19 N HN 0.287 nan 8.380 nan 0.000 0.472 20 L N 2.315 123.349 121.223 -0.316 0.000 2.580 20 L HA 0.393 4.732 4.340 -0.002 0.000 0.266 20 L C -1.677 175.012 176.870 -0.303 0.000 0.955 20 L CA -0.679 54.060 54.840 -0.168 0.000 0.886 20 L CB 0.839 42.841 42.059 -0.095 0.000 1.263 20 L HN 0.516 nan 8.230 nan 0.000 0.406 21 Y N 3.379 123.659 120.300 -0.034 0.000 2.361 21 Y HA 0.378 4.928 4.550 -0.001 0.000 0.332 21 Y C -0.789 175.068 175.900 -0.072 0.000 1.101 21 Y CA -0.258 57.802 58.100 -0.067 0.000 1.137 21 Y CB 1.638 40.017 38.460 -0.134 0.000 1.207 21 Y HN 0.459 nan 8.280 nan 0.000 0.463 22 Y N 4.300 124.563 120.300 -0.062 0.000 2.326 22 Y HA 0.655 5.204 4.550 -0.001 0.000 0.331 22 Y C -1.692 174.105 175.900 -0.173 0.000 0.962 22 Y CA -0.898 57.128 58.100 -0.124 0.000 1.167 22 Y CB 0.568 39.003 38.460 -0.042 0.000 1.148 22 Y HN 0.519 nan 8.280 nan 0.000 0.463 23 L N 6.042 126.911 121.223 -0.590 0.000 2.354 23 L HA 0.627 4.965 4.340 -0.002 0.000 0.269 23 L C -0.899 175.649 176.870 -0.536 0.000 1.005 23 L CA -0.897 53.630 54.840 -0.522 0.000 0.819 23 L CB 2.394 44.107 42.059 -0.577 0.000 1.311 23 L HN 0.607 nan 8.230 nan 0.000 0.423 24 Q N -0.265 119.329 119.800 -0.344 0.000 2.416 24 Q HA 0.360 4.698 4.340 -0.002 0.000 0.281 24 Q C -1.255 174.612 176.000 -0.221 0.000 1.067 24 Q CA -1.061 54.528 55.803 -0.356 0.000 0.809 24 Q CB 2.389 30.975 28.738 -0.255 0.000 1.418 24 Q HN 0.614 nan 8.270 nan 0.000 0.411 25 H N -1.598 117.434 119.070 -0.064 0.000 2.592 25 H HA -0.197 4.357 4.556 -0.002 0.000 0.323 25 H C -0.716 174.606 175.328 -0.011 0.000 1.117 25 H CA 0.833 56.865 56.048 -0.026 0.000 1.120 25 H CB -1.484 28.273 29.762 -0.009 0.000 1.561 25 H HN 0.687 nan 8.280 nan 0.000 0.409 26 C N -1.502 117.821 119.300 0.039 0.000 3.320 26 C HA 0.797 5.256 4.460 -0.002 0.000 0.335 26 C C -0.539 174.477 174.990 0.044 0.000 1.430 26 C CA -1.502 57.560 59.018 0.073 0.000 1.271 26 C CB 2.205 30.019 27.740 0.123 0.000 1.609 26 C HN 0.576 nan 8.230 nan 0.000 0.457 27 R N 0.617 121.159 120.500 0.069 0.000 2.534 27 R HA 0.730 5.069 4.340 -0.002 0.000 0.301 27 R C -1.381 174.965 176.300 0.076 0.000 0.961 27 R CA -0.508 55.623 56.100 0.053 0.000 0.871 27 R CB 2.136 32.462 30.300 0.044 0.000 1.170 27 R HN 0.634 nan 8.270 nan 0.000 0.446 28 V N 5.539 125.482 119.914 0.048 0.000 2.407 28 V HA 0.445 4.564 4.120 -0.002 0.000 0.278 28 V C -0.276 175.845 176.094 0.045 0.000 1.037 28 V CA -0.508 61.821 62.300 0.049 0.000 0.900 28 V CB 0.815 32.630 31.823 -0.013 0.000 0.983 28 V HN 0.574 nan 8.190 nan 0.000 0.459 29 L N 4.026 125.283 121.223 0.057 0.000 2.801 29 L HA 0.831 5.170 4.340 -0.002 0.000 0.264 29 L C -0.801 176.098 176.870 0.049 0.000 1.086 29 L CA -0.935 53.936 54.840 0.051 0.000 0.920 29 L CB 1.606 43.703 42.059 0.064 0.000 1.529 29 L HN 0.183 nan 8.230 nan 0.000 0.399 30 V N 0.889 120.827 119.914 0.040 0.000 2.483 30 V HA 0.676 4.794 4.120 -0.002 0.000 0.295 30 V C -0.822 175.292 176.094 0.033 0.000 1.035 30 V CA -0.168 62.150 62.300 0.029 0.000 0.896 30 V CB 1.362 33.194 31.823 0.017 0.000 0.986 30 V HN 0.822 nan 8.190 nan 0.000 0.447 31 N N 2.147 120.860 118.700 0.022 0.000 2.500 31 N HA 0.534 5.273 4.740 -0.002 0.000 0.291 31 N C 0.287 175.782 175.510 -0.025 0.000 1.092 31 N CA 0.433 53.485 53.050 0.004 0.000 0.890 31 N CB 1.732 40.229 38.487 0.017 0.000 1.466 31 N HN 1.002 nan 8.380 nan 0.000 0.507 32 G N 2.292 111.072 108.800 -0.034 0.000 2.390 32 G HA2 -0.115 3.844 3.960 -0.002 0.000 0.299 32 G HA3 -0.115 3.844 3.960 -0.002 0.000 0.299 32 G C 1.045 175.930 174.900 -0.025 0.000 1.002 32 G CA 1.092 46.170 45.100 -0.037 0.000 0.979 32 G HN 1.564 nan 8.290 nan 0.000 0.513 33 G N -1.747 107.045 108.800 -0.015 0.000 2.189 33 G HA2 -0.323 3.636 3.960 -0.002 0.000 0.267 33 G HA3 -0.323 3.636 3.960 -0.002 0.000 0.267 33 G C 0.519 175.414 174.900 -0.009 0.000 0.975 33 G CA 1.159 46.252 45.100 -0.010 0.000 0.644 33 G HN 1.050 nan 8.290 nan 0.000 0.537 34 R N -0.593 119.901 120.500 -0.010 0.000 2.540 34 R HA 0.591 4.929 4.340 -0.002 0.000 0.287 34 R C 0.018 176.319 176.300 0.002 0.000 0.980 34 R CA -0.829 55.267 56.100 -0.007 0.000 0.966 34 R CB 2.010 32.302 30.300 -0.014 0.000 1.106 34 R HN 0.058 nan 8.270 nan 0.000 0.480 35 V N 2.545 122.459 119.914 -0.001 0.000 2.498 35 V HA 0.215 4.333 4.120 -0.002 0.000 0.279 35 V C 0.131 176.232 176.094 0.011 0.000 1.048 35 V CA 0.046 62.348 62.300 0.004 0.000 0.967 35 V CB 0.988 32.804 31.823 -0.013 0.000 0.988 35 V HN 0.769 nan 8.190 nan 0.000 0.473 36 E N 2.818 123.044 120.200 0.043 0.000 2.413 36 E HA 0.512 4.861 4.350 -0.002 0.000 0.277 36 E C -1.799 174.881 176.600 0.134 0.000 0.958 36 E CA -0.818 55.621 56.400 0.065 0.000 0.779 36 E CB 2.868 32.620 29.700 0.087 0.000 1.278 36 E HN 0.721 nan 8.360 nan 0.000 0.456 37 Y N -1.620 118.723 120.300 0.070 0.000 2.409 37 Y HA 0.759 5.308 4.550 -0.002 0.000 0.339 37 Y C -0.930 175.062 175.900 0.153 0.000 1.033 37 Y CA -1.097 57.037 58.100 0.057 0.000 1.094 37 Y CB 1.042 39.482 38.460 -0.034 0.000 1.210 37 Y HN 0.131 nan 8.280 nan 0.000 0.456 38 V N 3.268 123.279 119.914 0.162 0.000 2.531 38 V HA 0.521 4.640 4.120 -0.002 0.000 0.301 38 V C -0.243 175.882 176.094 0.052 0.000 1.034 38 V CA -0.494 61.767 62.300 -0.065 0.000 0.865 38 V CB 1.757 33.426 31.823 -0.255 0.000 0.995 38 V HN 1.048 nan 8.190 nan 0.000 0.424 39 T N -0.256 114.357 114.554 0.098 0.000 2.945 39 T HA 0.529 4.877 4.350 -0.002 0.000 0.286 39 T C -0.714 173.990 174.700 0.008 0.000 1.025 39 T CA -0.695 61.474 62.100 0.115 0.000 1.039 39 T CB 2.040 71.052 68.868 0.240 0.000 1.068 39 T HN 0.582 nan 8.240 nan 0.000 0.497 40 D N 1.596 122.001 120.400 0.009 0.000 2.443 40 D HA 0.124 4.762 4.640 -0.002 0.000 0.221 40 D C -0.262 176.019 176.300 -0.031 0.000 1.097 40 D CA -0.443 53.550 54.000 -0.011 0.000 0.865 40 D CB 0.723 41.526 40.800 0.003 0.000 1.034 40 D HN 0.454 nan 8.370 nan 0.000 0.511 41 E N 3.081 123.243 120.200 -0.063 0.000 2.201 41 E HA 0.292 4.641 4.350 -0.002 0.000 0.272 41 E C 1.385 177.973 176.600 -0.020 0.000 1.228 41 E CA -0.295 56.047 56.400 -0.097 0.000 1.305 41 E CB 0.250 29.762 29.700 -0.315 0.000 1.381 41 E HN 0.808 nan 8.360 nan 0.000 0.475 42 G N 3.418 112.208 108.800 -0.016 0.000 5.186 42 G HA2 -0.488 3.470 3.960 -0.002 0.000 0.291 42 G HA3 -0.488 3.470 3.960 -0.002 0.000 0.291 42 G C 1.303 176.208 174.900 0.008 0.000 1.394 42 G CA 1.092 46.186 45.100 -0.009 0.000 1.121 42 G HN 0.498 nan 8.290 nan 0.000 0.802 43 R N 0.809 121.316 120.500 0.012 0.000 2.040 43 R HA 0.169 4.507 4.340 -0.002 0.000 0.209 43 R C 1.315 177.682 176.300 0.112 0.000 1.281 43 R CA 0.688 56.808 56.100 0.033 0.000 1.064 43 R CB -0.771 29.524 30.300 -0.009 0.000 0.950 43 R HN 0.639 nan 8.270 nan 0.000 0.462 44 H N 0.978 120.070 119.070 0.036 0.000 3.174 44 H HA -0.071 4.483 4.556 -0.002 0.000 0.323 44 H C -0.617 174.742 175.328 0.052 0.000 1.022 44 H CA 0.321 56.419 56.048 0.083 0.000 1.322 44 H CB 0.518 30.338 29.762 0.096 0.000 1.229 44 H HN 0.212 nan 8.280 nan 0.000 0.597 45 S N 1.732 117.555 115.700 0.206 0.000 2.502 45 S HA 0.221 4.690 4.470 -0.002 0.000 0.304 45 S C -0.957 173.689 174.600 0.077 0.000 1.097 45 S CA -0.674 57.549 58.200 0.038 0.000 1.045 45 S CB 0.807 63.976 63.200 -0.052 0.000 1.019 45 S HN 0.475 nan 8.310 nan 0.000 0.481 46 H N 1.814 120.740 119.070 -0.239 0.000 2.467 46 H HA 0.379 4.934 4.556 -0.003 0.000 0.331 46 H C -1.250 173.731 175.328 -0.579 0.000 1.120 46 H CA -0.511 55.330 56.048 -0.345 0.000 1.270 46 H CB 1.175 30.792 29.762 -0.241 0.000 1.466 46 H HN 0.519 nan 8.280 nan 0.000 0.504 47 Y N 1.332 121.327 120.300 -0.509 0.000 2.350 47 Y HA 0.159 4.707 4.550 -0.002 0.000 0.338 47 Y C -1.064 174.438 175.900 -0.664 0.000 0.961 47 Y CA -0.895 56.965 58.100 -0.399 0.000 1.100 47 Y CB 1.307 39.615 38.460 -0.254 0.000 1.179 47 Y HN 0.525 nan 8.280 nan 0.000 0.454 48 W N 2.678 123.780 121.300 -0.330 0.000 2.619 48 W HA 0.380 5.039 4.660 -0.002 0.000 0.327 48 W C -0.365 175.918 176.519 -0.393 0.000 1.027 48 W CA -0.879 56.161 57.345 -0.509 0.000 1.233 48 W CB 1.011 29.746 29.460 -1.209 0.000 1.370 48 W HN 0.405 nan 8.180 nan 0.000 0.453 49 N N 2.648 121.340 118.700 -0.014 0.000 2.479 49 N HA 0.267 5.006 4.740 -0.002 0.000 0.257 49 N C -0.834 174.672 175.510 -0.006 0.000 1.232 49 N CA 0.279 53.327 53.050 -0.004 0.000 0.920 49 N CB 0.543 39.036 38.487 0.010 0.000 1.105 49 N HN 0.432 nan 8.380 nan 0.000 0.444 50 I N 4.077 124.622 120.570 -0.042 0.000 2.390 50 I HA 0.280 4.449 4.170 -0.002 0.000 0.283 50 I C -2.066 174.038 176.117 -0.021 0.000 1.016 50 I CA -2.117 59.111 61.300 -0.121 0.000 1.151 50 I CB 1.799 39.670 38.000 -0.215 0.000 1.293 50 I HN 0.451 nan 8.210 nan 0.000 0.458 51 P HA 0.092 nan 4.420 nan 0.000 0.263 51 P C 1.183 178.515 177.300 0.054 0.000 1.601 51 P CA -0.097 63.041 63.100 0.063 0.000 1.161 51 P CB -0.196 31.563 31.700 0.100 0.000 1.730 52 I N 0.171 120.753 120.570 0.019 0.000 2.361 52 I HA -0.183 3.985 4.170 -0.002 0.000 0.251 52 I C 1.593 177.706 176.117 -0.007 0.000 1.133 52 I CA 1.437 62.740 61.300 0.005 0.000 1.413 52 I CB -0.804 37.189 38.000 -0.012 0.000 1.073 52 I HN 0.083 nan 8.210 nan 0.000 0.424 53 A N 1.020 123.837 122.820 -0.005 0.000 2.168 53 A HA -0.048 4.271 4.320 -0.002 0.000 0.215 53 A C 1.547 179.107 177.584 -0.040 0.000 1.152 53 A CA 1.283 53.307 52.037 -0.022 0.000 0.716 53 A CB -0.833 18.163 19.000 -0.007 0.000 0.794 53 A HN 0.573 nan 8.150 nan 0.000 0.465 54 N N -0.877 117.816 118.700 -0.012 0.000 2.214 54 N HA 0.126 4.865 4.740 -0.002 0.000 0.214 54 N C -0.811 174.694 175.510 -0.008 0.000 1.132 54 N CA 0.205 53.246 53.050 -0.015 0.000 0.856 54 N CB 0.643 39.143 38.487 0.022 0.000 1.020 54 N HN 0.175 nan 8.380 nan 0.000 0.509 55 T N -1.312 113.237 114.554 -0.009 0.000 2.829 55 T HA 0.231 4.580 4.350 -0.002 0.000 0.280 55 T C 1.302 175.979 174.700 -0.038 0.000 0.999 55 T CA -0.586 61.539 62.100 0.041 0.000 0.983 55 T CB 1.803 70.761 68.868 0.150 0.000 0.968 55 T HN 0.168 nan 8.240 nan 0.000 0.446 56 T N -0.744 113.802 114.554 -0.014 0.000 2.983 56 T HA 0.233 4.582 4.350 -0.002 0.000 0.250 56 T C 0.914 175.627 174.700 0.023 0.000 1.037 56 T CA 0.294 62.395 62.100 0.001 0.000 1.142 56 T CB 0.059 68.946 68.868 0.031 0.000 0.876 56 T HN 0.684 nan 8.240 nan 0.000 0.455 57 S N 0.160 115.891 115.700 0.051 0.000 2.588 57 S HA 0.689 5.157 4.470 -0.002 0.000 0.269 57 S C -1.969 172.697 174.600 0.110 0.000 1.157 57 S CA -1.125 57.124 58.200 0.083 0.000 0.824 57 S CB 1.487 64.773 63.200 0.144 0.000 1.126 57 S HN 0.099 nan 8.310 nan 0.000 0.464 58 L N 1.405 122.667 121.223 0.065 0.000 2.313 58 L HA 0.586 4.924 4.340 -0.002 0.000 0.283 58 L C -0.740 176.053 176.870 -0.129 0.000 1.013 58 L CA -0.515 54.310 54.840 -0.024 0.000 0.816 58 L CB 1.012 42.995 42.059 -0.127 0.000 1.236 58 L HN 0.734 nan 8.230 nan 0.000 0.419 59 L N 4.838 125.950 121.223 -0.186 0.000 2.264 59 L HA 0.481 4.820 4.340 -0.002 0.000 0.289 59 L C -0.546 175.988 176.870 -0.559 0.000 1.044 59 L CA -0.174 54.437 54.840 -0.381 0.000 0.807 59 L CB 0.862 42.740 42.059 -0.302 0.000 1.192 59 L HN 0.370 nan 8.230 nan 0.000 0.425 60 L N 3.853 124.693 121.223 -0.639 0.000 2.295 60 L HA 0.539 4.878 4.340 -0.002 0.000 0.281 60 L C 0.620 177.223 176.870 -0.445 0.000 1.018 60 L CA -0.283 54.197 54.840 -0.599 0.000 0.841 60 L CB 1.244 42.834 42.059 -0.782 0.000 1.218 60 L HN 0.712 nan 8.230 nan 0.000 0.424 61 G N 1.685 110.183 108.800 -0.502 0.000 2.849 61 G HA2 0.268 4.226 3.960 -0.002 0.000 0.174 61 G HA3 0.268 4.226 3.960 -0.002 0.000 0.174 61 G C -0.222 174.526 174.900 -0.253 0.000 1.370 61 G CA -0.342 44.535 45.100 -0.371 0.000 1.040 61 G HN 0.377 nan 8.290 nan 0.000 0.582 62 T N 0.541 114.951 114.554 -0.240 0.000 2.891 62 T HA 0.345 4.694 4.350 -0.002 0.000 0.296 62 T C 1.395 175.847 174.700 -0.414 0.000 1.025 62 T CA 1.659 63.610 62.100 -0.248 0.000 1.149 62 T CB 0.188 68.936 68.868 -0.200 0.000 1.007 62 T HN 1.869 nan 8.240 nan 0.000 0.528 63 G N 3.057 111.731 108.800 -0.209 0.000 2.198 63 G HA2 -0.250 3.708 3.960 -0.002 0.000 0.260 63 G HA3 -0.250 3.708 3.960 -0.002 0.000 0.260 63 G C 0.285 175.126 174.900 -0.099 0.000 1.025 63 G CA 0.323 45.353 45.100 -0.117 0.000 0.769 63 G HN 1.173 nan 8.290 nan 0.000 0.507 64 T N -2.100 112.400 114.554 -0.091 0.000 2.944 64 T HA 0.860 5.209 4.350 -0.002 0.000 0.284 64 T C 0.156 174.882 174.700 0.044 0.000 1.010 64 T CA 0.377 62.450 62.100 -0.044 0.000 1.025 64 T CB 2.414 71.220 68.868 -0.104 0.000 1.079 64 T HN 1.649 nan 8.240 nan 0.000 0.516 65 S N 0.586 116.318 115.700 0.055 0.000 2.607 65 S HA 0.796 5.264 4.470 -0.002 0.000 0.273 65 S C -1.197 173.454 174.600 0.085 0.000 1.148 65 S CA -0.973 57.282 58.200 0.091 0.000 0.833 65 S CB 1.518 64.746 63.200 0.048 0.000 1.130 65 S HN 1.136 nan 8.310 nan 0.000 0.470 66 I N 1.264 121.900 120.570 0.110 0.000 2.827 66 I HA 0.625 4.794 4.170 -0.002 0.000 0.298 66 I C -0.604 175.552 176.117 0.064 0.000 1.235 66 I CA -0.375 60.969 61.300 0.073 0.000 1.021 66 I CB 2.375 40.414 38.000 0.066 0.000 1.259 66 I HN 1.095 nan 8.210 nan 0.000 0.427 67 T N 1.815 116.395 114.554 0.043 0.000 2.927 67 T HA 0.233 4.581 4.350 -0.002 0.000 0.281 67 T C 0.628 175.346 174.700 0.029 0.000 0.998 67 T CA -0.374 61.747 62.100 0.035 0.000 1.019 67 T CB 1.730 70.615 68.868 0.030 0.000 1.061 67 T HN 0.736 nan 8.240 nan 0.000 0.518 68 Q N 0.729 120.544 119.800 0.025 0.000 2.124 68 Q HA -0.149 4.190 4.340 -0.002 0.000 0.202 68 Q C 2.258 178.266 176.000 0.014 0.000 0.977 68 Q CA 2.048 57.863 55.803 0.019 0.000 0.850 68 Q CB -0.838 27.910 28.738 0.016 0.000 0.901 68 Q HN 0.928 nan 8.270 nan 0.000 0.429 69 A N 0.868 123.697 122.820 0.014 0.000 1.972 69 A HA 0.126 4.444 4.320 -0.002 0.000 0.219 69 A C 1.431 179.019 177.584 0.007 0.000 1.169 69 A CA 1.083 53.126 52.037 0.010 0.000 0.635 69 A CB -0.682 18.325 19.000 0.011 0.000 0.810 69 A HN 0.506 nan 8.150 nan 0.000 0.446 73 E N 1.534 121.726 120.200 -0.012 0.000 2.072 73 E HA -0.106 4.243 4.350 -0.002 0.000 0.191 73 E C 1.942 178.528 176.600 -0.023 0.000 0.985 73 E CA 1.296 57.688 56.400 -0.014 0.000 0.801 73 E CB 0.010 29.704 29.700 -0.010 0.000 0.750 73 E HN 0.413 nan 8.360 nan 0.000 0.452 74 L N 0.573 121.776 121.223 -0.032 0.000 2.005 74 L HA -0.145 4.194 4.340 -0.002 0.000 0.207 74 L C 2.575 179.402 176.870 -0.073 0.000 1.072 74 L CA 1.281 56.091 54.840 -0.050 0.000 0.744 74 L CB -0.572 41.453 42.059 -0.056 0.000 0.895 74 L HN 0.056 nan 8.230 nan 0.000 0.433 75 A N -0.078 122.698 122.820 -0.072 0.000 1.908 75 A HA -0.280 4.038 4.320 -0.002 0.000 0.218 75 A C 2.436 179.984 177.584 -0.059 0.000 1.181 75 A CA 2.033 54.014 52.037 -0.092 0.000 0.627 75 A CB -0.664 18.300 19.000 -0.060 0.000 0.818 75 A HN 0.360 nan 8.150 nan 0.000 0.445 76 R N -0.528 119.953 120.500 -0.031 0.000 2.096 76 R HA -0.048 4.291 4.340 -0.002 0.000 0.235 76 R C 1.885 178.192 176.300 0.012 0.000 1.127 76 R CA 1.226 57.321 56.100 -0.008 0.000 0.968 76 R CB -0.286 30.010 30.300 -0.008 0.000 0.861 76 R HN 0.443 nan 8.270 nan 0.000 0.440 77 A N -0.366 122.453 122.820 -0.002 0.000 2.251 77 A HA 0.220 4.538 4.320 -0.002 0.000 0.209 77 A C 1.166 178.772 177.584 0.036 0.000 1.187 77 A CA 0.625 52.671 52.037 0.015 0.000 0.823 77 A CB -0.110 18.886 19.000 -0.007 0.000 0.846 77 A HN 0.541 nan 8.150 nan 0.000 0.486 78 G N -1.053 107.741 108.800 -0.010 0.000 2.160 78 G HA2 -0.201 3.757 3.960 -0.002 0.000 0.251 78 G HA3 -0.201 3.757 3.960 -0.002 0.000 0.251 78 G C 0.104 174.864 174.900 -0.234 0.000 1.008 78 G CA 0.233 45.265 45.100 -0.114 0.000 0.724 78 G HN 0.819 nan 8.290 nan 0.000 0.514 79 V N 1.020 120.824 119.914 -0.183 0.000 2.461 79 V HA 0.545 4.664 4.120 -0.002 0.000 0.275 79 V C 0.956 176.921 176.094 -0.216 0.000 1.047 79 V CA -0.758 61.452 62.300 -0.150 0.000 0.955 79 V CB 1.371 33.149 31.823 -0.076 0.000 0.988 79 V HN 0.276 nan 8.190 nan 0.000 0.471 80 L N 5.456 126.565 121.223 -0.191 0.000 2.436 80 L HA 0.419 4.758 4.340 -0.002 0.000 0.265 80 L C 0.010 176.919 176.870 0.066 0.000 1.168 80 L CA 0.478 55.252 54.840 -0.111 0.000 0.815 80 L CB 1.370 43.334 42.059 -0.158 0.000 1.109 80 L HN 0.417 nan 8.230 nan 0.000 0.462 81 V N 1.527 121.517 119.914 0.128 0.000 2.443 81 V HA 0.735 4.854 4.120 -0.002 0.000 0.293 81 V C 0.230 176.332 176.094 0.013 0.000 1.021 81 V CA -0.601 61.706 62.300 0.010 0.000 0.848 81 V CB 1.460 33.210 31.823 -0.120 0.000 0.998 81 V HN 0.824 nan 8.190 nan 0.000 0.424 82 G N 3.231 111.854 108.800 -0.295 0.000 2.461 82 G HA2 0.708 4.667 3.960 -0.002 0.000 0.323 82 G HA3 0.708 4.667 3.960 -0.002 0.000 0.323 82 G C -1.369 173.091 174.900 -0.732 0.000 1.229 82 G CA -0.436 44.186 45.100 -0.798 0.000 0.941 82 G HN 0.386 nan 8.290 nan 0.000 0.477 83 F N 1.494 121.194 119.950 -0.416 0.000 2.404 83 F HA 0.470 4.996 4.527 -0.002 0.000 0.354 83 F C 1.187 176.798 175.800 -0.315 0.000 1.122 83 F CA -0.606 57.209 58.000 -0.308 0.000 1.080 83 F CB 1.367 40.256 39.000 -0.184 0.000 1.131 83 F HN 0.708 nan 8.300 nan 0.000 0.471 84 C N 0.890 120.084 119.300 -0.175 0.000 2.871 84 C HA 1.006 5.465 4.460 -0.002 0.000 0.351 84 C C 0.619 175.578 174.990 -0.051 0.000 1.338 84 C CA -0.685 58.232 59.018 -0.168 0.000 1.686 84 C CB 0.953 28.414 27.740 -0.466 0.000 2.135 84 C HN 0.936 nan 8.230 nan 0.000 0.476 85 G N -0.434 108.404 108.800 0.062 0.000 2.532 85 G HA2 0.614 4.573 3.960 -0.002 0.000 0.291 85 G HA3 0.614 4.573 3.960 -0.002 0.000 0.291 85 G C 0.046 175.013 174.900 0.111 0.000 1.349 85 G CA -0.074 45.084 45.100 0.097 0.000 1.038 85 G HN 1.400 nan 8.290 nan 0.000 0.518 86 G N -2.642 106.227 108.800 0.114 0.000 2.437 86 G HA2 0.537 4.496 3.960 -0.002 0.000 0.319 86 G HA3 0.537 4.496 3.960 -0.002 0.000 0.319 86 G C 0.948 175.956 174.900 0.181 0.000 1.158 86 G CA 0.425 45.606 45.100 0.135 0.000 0.899 86 G HN 1.860 nan 8.290 nan 0.000 0.502 87 G N -0.887 108.035 108.800 0.204 0.000 2.283 87 G HA2 0.174 4.132 3.960 -0.002 0.000 0.280 87 G HA3 0.174 4.132 3.960 -0.002 0.000 0.280 87 G C 1.459 176.460 174.900 0.168 0.000 1.029 87 G CA 1.196 46.393 45.100 0.161 0.000 0.840 87 G HN 2.528 nan 8.290 nan 0.000 0.505 88 G N -1.863 107.112 108.800 0.293 0.000 2.166 88 G HA2 0.017 3.975 3.960 -0.002 0.000 0.260 88 G HA3 0.017 3.975 3.960 -0.002 0.000 0.260 88 G C 0.949 175.930 174.900 0.135 0.000 0.986 88 G CA 1.794 47.019 45.100 0.209 0.000 0.683 88 G HN 2.514 nan 8.290 nan 0.000 0.527 89 T N -1.852 112.800 114.554 0.162 0.000 2.862 89 T HA 0.670 5.019 4.350 -0.002 0.000 0.276 89 T C -2.235 172.544 174.700 0.131 0.000 0.974 89 T CA -1.557 60.607 62.100 0.107 0.000 0.966 89 T CB 2.253 71.167 68.868 0.078 0.000 1.072 89 T HN 0.009 nan 8.240 nan 0.000 0.538 90 P HA 0.147 nan 4.420 nan 0.000 0.269 90 P C 0.894 178.229 177.300 0.057 0.000 1.215 90 P CA -0.566 62.560 63.100 0.044 0.000 0.780 90 P CB 0.381 32.057 31.700 -0.040 0.000 0.898 91 L N 3.668 124.913 121.223 0.038 0.000 1.989 91 L HA -0.010 4.329 4.340 -0.002 0.000 0.211 91 L C 0.540 177.535 176.870 0.207 0.000 1.071 91 L CA 2.124 57.028 54.840 0.107 0.000 0.749 91 L CB -0.581 41.558 42.059 0.133 0.000 0.890 91 L HN 0.502 nan 8.230 nan 0.000 0.431 92 F N -4.550 115.417 119.950 0.028 0.000 2.779 92 F HA 0.673 5.199 4.527 -0.001 0.000 0.316 92 F C -0.612 175.203 175.800 0.024 0.000 1.164 92 F CA -1.089 56.922 58.000 0.019 0.000 0.924 92 F CB 0.700 39.703 39.000 0.005 0.000 1.348 92 F HN -0.391 nan 8.300 nan 0.000 0.467 93 S N 0.680 116.455 115.700 0.125 0.000 2.594 93 S HA 0.857 5.326 4.470 -0.002 0.000 0.296 93 S C -1.210 173.508 174.600 0.198 0.000 1.124 93 S CA -0.416 57.809 58.200 0.041 0.000 1.011 93 S CB 1.479 64.690 63.200 0.018 0.000 1.016 93 S HN 1.078 nan 8.310 nan 0.000 0.485 94 A N 4.211 127.133 122.820 0.170 0.000 2.353 94 A HA 0.774 5.093 4.320 -0.002 0.000 0.299 94 A C 0.476 178.118 177.584 0.097 0.000 1.089 94 A CA -0.590 51.558 52.037 0.185 0.000 0.736 94 A CB 0.408 19.587 19.000 0.299 0.000 1.195 94 A HN 0.947 nan 8.150 nan 0.000 0.447 95 N N 0.540 119.282 118.700 0.070 0.000 1.258 95 N HA -0.204 4.535 4.740 -0.002 0.000 0.141 95 N C -0.049 175.479 175.510 0.030 0.000 0.811 95 N CA 1.596 54.673 53.050 0.045 0.000 0.960 95 N CB -0.603 37.909 38.487 0.043 0.000 1.205 95 N HN 0.702 nan 8.380 nan 0.000 0.527 96 E N 1.162 121.373 120.200 0.018 0.000 2.496 96 E HA 0.404 4.752 4.350 -0.002 0.000 0.200 96 E C -0.971 175.620 176.600 -0.014 0.000 1.016 96 E CA 0.035 56.438 56.400 0.004 0.000 0.962 96 E CB 0.535 30.237 29.700 0.004 0.000 1.071 96 E HN 0.268 nan 8.360 nan 0.000 0.457 97 V N 1.573 121.477 119.914 -0.016 0.000 2.448 97 V HA 0.271 4.389 4.120 -0.002 0.000 0.295 97 V C -0.403 175.631 176.094 -0.099 0.000 1.025 97 V CA -1.002 61.266 62.300 -0.054 0.000 0.859 97 V CB 1.851 33.652 31.823 -0.037 0.000 0.988 97 V HN 0.020 nan 8.190 nan 0.000 0.431 98 D N 3.412 123.730 120.400 -0.137 0.000 2.210 98 D HA 0.423 5.062 4.640 -0.002 0.000 0.249 98 D C -0.457 175.696 176.300 -0.244 0.000 1.078 98 D CA -0.088 53.803 54.000 -0.181 0.000 0.875 98 D CB 2.338 43.071 40.800 -0.112 0.000 1.175 98 D HN 0.231 nan 8.370 nan 0.000 0.440 99 V N 3.701 123.365 119.914 -0.417 0.000 2.334 99 V HA 0.072 4.191 4.120 -0.002 0.000 0.281 99 V C 1.116 177.070 176.094 -0.234 0.000 1.016 99 V CA -0.521 61.539 62.300 -0.401 0.000 0.832 99 V CB 1.594 32.883 31.823 -0.891 0.000 0.999 99 V HN 0.409 nan 8.190 nan 0.000 0.439 100 E N 3.232 123.422 120.200 -0.017 0.000 2.086 100 E HA 0.057 4.405 4.350 -0.002 0.000 0.190 100 E C 0.246 176.888 176.600 0.070 0.000 0.975 100 E CA 0.934 57.399 56.400 0.109 0.000 0.813 100 E CB 0.489 30.337 29.700 0.248 0.000 0.768 100 E HN 0.483 nan 8.360 nan 0.000 0.457 101 V N 0.814 120.683 119.914 -0.074 0.000 2.686 101 V HA 0.235 4.353 4.120 -0.002 0.000 0.306 101 V C -0.400 175.498 176.094 -0.327 0.000 1.065 101 V CA -0.863 61.244 62.300 -0.321 0.000 0.894 101 V CB 2.064 33.447 31.823 -0.734 0.000 1.004 101 V HN -0.055 nan 8.190 nan 0.000 0.424 102 S N 4.221 119.794 115.700 -0.212 0.000 2.399 102 S HA 0.448 4.917 4.470 -0.002 0.000 0.301 102 S C -0.859 173.672 174.600 -0.115 0.000 1.093 102 S CA -0.473 57.704 58.200 -0.038 0.000 1.077 102 S CB -0.006 63.270 63.200 0.126 0.000 0.980 102 S HN 0.531 nan 8.310 nan 0.000 0.494 103 W N 5.049 126.434 121.300 0.142 0.000 2.315 103 W HA 0.505 5.163 4.660 -0.003 0.000 0.316 103 W C -0.410 176.165 176.519 0.092 0.000 1.211 103 W CA -0.878 56.533 57.345 0.111 0.000 1.201 103 W CB 0.713 30.270 29.460 0.162 0.000 1.184 103 W HN 0.385 nan 8.180 nan 0.000 0.544 104 L N 4.150 125.577 121.223 0.339 0.000 2.298 104 L HA 0.449 4.788 4.340 -0.002 0.000 0.284 104 L C 0.396 177.325 176.870 0.098 0.000 1.013 104 L CA -0.626 54.326 54.840 0.187 0.000 0.824 104 L CB 0.977 43.122 42.059 0.143 0.000 1.221 104 L HN 0.386 nan 8.230 nan 0.000 0.418 105 T N 0.699 115.268 114.554 0.025 0.000 2.823 105 T HA 0.595 4.944 4.350 -0.002 0.000 0.279 105 T C -2.595 172.028 174.700 -0.129 0.000 0.998 105 T CA -2.366 59.651 62.100 -0.139 0.000 0.994 105 T CB 1.567 70.377 68.868 -0.098 0.000 0.960 105 T HN 0.119 nan 8.240 nan 0.000 0.448 106 P HA 0.158 nan 4.420 nan 0.000 0.265 106 P C 0.360 177.739 177.300 0.131 0.000 1.193 106 P CA -0.091 62.939 63.100 -0.117 0.000 0.765 106 P CB 0.457 31.998 31.700 -0.264 0.000 0.823 107 Q N 0.433 120.283 119.800 0.082 0.000 2.280 107 Q HA 0.135 4.474 4.340 -0.002 0.000 0.228 107 Q C 0.518 176.545 176.000 0.046 0.000 0.857 107 Q CA 0.520 56.386 55.803 0.105 0.000 0.939 107 Q CB 0.436 29.221 28.738 0.078 0.000 1.114 107 Q HN 0.357 nan 8.270 nan 0.000 0.514 108 S N 0.909 116.571 115.700 -0.064 0.000 2.650 108 S HA 0.139 4.607 4.470 -0.002 0.000 0.240 108 S C 0.040 174.317 174.600 -0.539 0.000 1.007 108 S CA -0.130 57.869 58.200 -0.336 0.000 0.984 108 S CB 0.538 63.614 63.200 -0.206 0.000 0.910 108 S HN 0.106 nan 8.310 nan 0.000 0.509 109 E N 2.125 122.190 120.200 -0.224 0.000 2.167 109 E HA 0.210 4.559 4.350 -0.002 0.000 0.247 109 E C -1.101 175.427 176.600 -0.120 0.000 0.961 109 E CA -0.552 55.765 56.400 -0.138 0.000 0.797 109 E CB 0.122 29.915 29.700 0.156 0.000 1.182 109 E HN 0.346 nan 8.360 nan 0.000 0.437 110 Y N 1.523 121.845 120.300 0.038 0.000 2.805 110 Y HA -0.085 4.464 4.550 -0.002 0.000 0.331 110 Y C 1.378 177.227 175.900 -0.084 0.000 1.241 110 Y CA 0.388 58.479 58.100 -0.015 0.000 1.546 110 Y CB 0.226 38.679 38.460 -0.011 0.000 1.248 110 Y HN 0.007 nan 8.280 nan 0.000 0.559 111 R N 4.682 125.201 120.500 0.031 0.000 2.531 111 R HA 0.324 4.662 4.340 -0.002 0.000 0.273 111 R C -2.044 174.219 176.300 -0.062 0.000 1.070 111 R CA -1.926 54.089 56.100 -0.143 0.000 1.112 111 R CB -0.270 29.867 30.300 -0.271 0.000 1.049 111 R HN 0.492 nan 8.270 nan 0.000 0.508 112 P HA -0.021 nan 4.420 nan 0.000 0.269 112 P C 0.432 177.708 177.300 -0.039 0.000 1.211 112 P CA 0.224 63.308 63.100 -0.026 0.000 0.781 112 P CB 0.431 32.165 31.700 0.056 0.000 0.877 113 T N -3.322 111.190 114.554 -0.070 0.000 2.990 113 T HA 0.005 4.354 4.350 -0.002 0.000 0.250 113 T C 1.395 176.032 174.700 -0.105 0.000 1.041 113 T CA 0.189 62.247 62.100 -0.069 0.000 1.010 113 T CB -0.312 68.518 68.868 -0.064 0.000 1.003 113 T HN 0.546 nan 8.240 nan 0.000 0.499 114 E N 0.546 120.605 120.200 -0.235 0.000 2.107 114 E HA -0.152 4.196 4.350 -0.002 0.000 0.191 114 E C 1.515 177.931 176.600 -0.307 0.000 0.982 114 E CA 0.890 57.088 56.400 -0.336 0.000 0.809 114 E CB -0.705 28.690 29.700 -0.509 0.000 0.756 114 E HN 0.662 nan 8.360 nan 0.000 0.459 115 Y N 0.694 121.011 120.300 0.028 0.000 2.243 115 Y HA -0.022 4.527 4.550 -0.002 0.000 0.293 115 Y C 2.390 178.368 175.900 0.129 0.000 1.124 115 Y CA 0.552 58.703 58.100 0.084 0.000 1.159 115 Y CB -0.320 38.156 38.460 0.026 0.000 1.008 115 Y HN 0.064 nan 8.280 nan 0.000 0.527 116 L N 0.696 122.016 121.223 0.163 0.000 2.013 116 L HA -0.308 4.031 4.340 -0.002 0.000 0.212 116 L C 2.092 179.043 176.870 0.134 0.000 1.073 116 L CA 1.950 56.850 54.840 0.101 0.000 0.753 116 L CB -0.678 41.388 42.059 0.011 0.000 0.890 116 L HN 0.234 nan 8.230 nan 0.000 0.432 117 Q N -0.871 118.978 119.800 0.083 0.000 2.046 117 Q HA -0.181 4.158 4.340 -0.002 0.000 0.200 117 Q C 2.289 178.364 176.000 0.126 0.000 0.975 117 Q CA 1.840 57.689 55.803 0.077 0.000 0.836 117 Q CB -0.193 28.560 28.738 0.024 0.000 0.896 117 Q HN 0.530 nan 8.270 nan 0.000 0.428 118 R N -0.161 120.435 120.500 0.160 0.000 2.094 118 R HA -0.197 4.141 4.340 -0.002 0.000 0.239 118 R C 2.057 178.542 176.300 0.309 0.000 1.137 118 R CA 1.473 57.716 56.100 0.239 0.000 0.943 118 R CB -0.569 29.896 30.300 0.276 0.000 0.850 118 R HN 0.457 nan 8.270 nan 0.000 0.433 119 W N 1.561 122.925 121.300 0.107 0.000 2.329 119 W HA -0.236 4.422 4.660 -0.003 0.000 0.324 119 W C 2.188 178.490 176.519 -0.361 0.000 1.222 119 W CA 2.321 59.561 57.345 -0.176 0.000 1.270 119 W CB -0.474 28.906 29.460 -0.134 0.000 1.167 119 W HN 0.033 nan 8.180 nan 0.000 0.467 120 V N -0.178 119.793 119.914 0.095 0.000 2.688 120 V HA -0.105 4.013 4.120 -0.002 0.000 0.256 120 V C 2.097 178.299 176.094 0.181 0.000 1.084 120 V CA 2.203 64.590 62.300 0.146 0.000 1.103 120 V CB -1.765 30.196 31.823 0.230 0.000 0.688 120 V HN 0.179 nan 8.190 nan 0.000 0.480 121 G N 0.726 109.597 108.800 0.118 0.000 2.432 121 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.219 121 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.219 121 G C 1.280 176.294 174.900 0.191 0.000 1.135 121 G CA 1.331 46.524 45.100 0.155 0.000 0.767 121 G HN 0.873 nan 8.290 nan 0.000 0.550 122 F N -3.412 116.584 119.950 0.076 0.000 2.724 122 F HA 0.454 4.980 4.527 -0.002 0.000 0.306 122 F C 1.759 177.574 175.800 0.024 0.000 1.100 122 F CA -1.180 56.825 58.000 0.009 0.000 1.255 122 F CB -0.237 38.700 39.000 -0.105 0.000 1.072 122 F HN 0.074 nan 8.300 nan 0.000 0.589 123 W N 0.889 121.838 121.300 -0.585 0.000 2.436 123 W HA 0.069 4.727 4.660 -0.003 0.000 0.284 123 W C 0.931 177.207 176.519 -0.405 0.000 1.225 123 W CA 1.432 58.353 57.345 -0.708 0.000 1.271 123 W CB -0.352 28.578 29.460 -0.882 0.000 1.114 123 W HN 0.024 nan 8.180 nan 0.000 0.559 124 F N 0.089 120.016 119.950 -0.038 0.000 2.661 124 F HA -0.005 4.521 4.527 -0.002 0.000 0.298 124 F C 0.994 176.708 175.800 -0.142 0.000 1.137 124 F CA 0.762 58.684 58.000 -0.131 0.000 1.454 124 F CB -0.574 38.445 39.000 0.032 0.000 1.103 124 F HN -0.326 nan 8.300 nan 0.000 0.577 125 D N 0.920 121.341 120.400 0.034 0.000 2.347 125 D HA -0.008 4.630 4.640 -0.002 0.000 0.235 125 D C 1.229 177.513 176.300 -0.026 0.000 1.149 125 D CA 0.118 54.135 54.000 0.027 0.000 0.850 125 D CB 0.758 41.605 40.800 0.079 0.000 1.061 125 D HN 0.267 nan 8.370 nan 0.000 0.487 126 E N 3.072 123.247 120.200 -0.041 0.000 2.118 126 E HA -0.240 4.109 4.350 -0.002 0.000 0.195 126 E C 1.356 177.988 176.600 0.053 0.000 0.992 126 E CA 1.155 57.539 56.400 -0.026 0.000 0.804 126 E CB 0.262 29.953 29.700 -0.016 0.000 0.741 126 E HN 0.752 nan 8.360 nan 0.000 0.458 127 E N 0.387 120.602 120.200 0.026 0.000 2.150 127 E HA -0.189 4.159 4.350 -0.002 0.000 0.193 127 E C 1.845 178.445 176.600 -0.001 0.000 0.985 127 E CA 0.962 57.366 56.400 0.007 0.000 0.814 127 E CB -0.081 29.613 29.700 -0.010 0.000 0.752 127 E HN 0.119 nan 8.360 nan 0.000 0.466 128 K N 0.486 120.899 120.400 0.022 0.000 2.167 128 K HA 0.053 4.371 4.320 -0.002 0.000 0.203 128 K C 2.307 178.923 176.600 0.027 0.000 1.052 128 K CA 0.644 56.930 56.287 -0.001 0.000 0.956 128 K CB 0.024 32.559 32.500 0.059 0.000 0.735 128 K HN 0.051 nan 8.250 nan 0.000 0.451 129 R N 0.656 121.245 120.500 0.147 0.000 2.105 129 R HA -0.131 4.208 4.340 -0.002 0.000 0.239 129 R C 2.235 178.687 176.300 0.254 0.000 1.135 129 R CA 0.949 57.184 56.100 0.225 0.000 0.967 129 R CB -0.394 29.954 30.300 0.080 0.000 0.861 129 R HN 0.109 nan 8.270 nan 0.000 0.442 130 L N 0.748 122.044 121.223 0.121 0.000 2.046 130 L HA -0.141 4.197 4.340 -0.002 0.000 0.208 130 L C 2.055 178.861 176.870 -0.106 0.000 1.077 130 L CA 1.570 56.298 54.840 -0.187 0.000 0.747 130 L CB -0.353 41.542 42.059 -0.274 0.000 0.896 130 L HN -0.110 nan 8.230 nan 0.000 0.432 131 V N 0.076 119.936 119.914 -0.090 0.000 2.295 131 V HA -0.286 3.832 4.120 -0.002 0.000 0.246 131 V C 2.822 178.854 176.094 -0.103 0.000 1.049 131 V CA 1.622 63.856 62.300 -0.111 0.000 1.024 131 V CB -1.467 30.263 31.823 -0.155 0.000 0.648 131 V HN 0.603 nan 8.190 nan 0.000 0.447 132 A N 0.206 122.921 122.820 -0.174 0.000 1.892 132 A HA -0.233 4.086 4.320 -0.002 0.000 0.218 132 A C 2.454 180.103 177.584 0.110 0.000 1.188 132 A CA 2.572 54.505 52.037 -0.173 0.000 0.631 132 A CB -0.987 17.892 19.000 -0.201 0.000 0.822 132 A HN 0.612 nan 8.150 nan 0.000 0.447 133 A N -0.766 122.198 122.820 0.240 0.000 1.883 133 A HA -0.211 4.107 4.320 -0.002 0.000 0.217 133 A C 2.286 180.007 177.584 0.228 0.000 1.186 133 A CA 1.856 54.088 52.037 0.325 0.000 0.624 133 A CB -0.520 18.632 19.000 0.254 0.000 0.822 133 A HN 0.543 nan 8.150 nan 0.000 0.444 134 R N -1.707 118.849 120.500 0.094 0.000 2.081 134 R HA -0.175 4.163 4.340 -0.002 0.000 0.235 134 R C 2.186 178.549 176.300 0.105 0.000 1.131 134 R CA 1.749 57.884 56.100 0.058 0.000 0.960 134 R CB -0.432 29.858 30.300 -0.016 0.000 0.856 134 R HN 0.872 nan 8.270 nan 0.000 0.436 135 H N -1.135 117.906 119.070 -0.048 0.000 2.353 135 H HA -0.143 4.411 4.556 -0.002 0.000 0.300 135 H C 1.660 176.960 175.328 -0.046 0.000 1.090 135 H CA 1.814 57.797 56.048 -0.108 0.000 1.327 135 H CB 0.039 29.655 29.762 -0.242 0.000 1.383 135 H HN 0.126 nan 8.280 nan 0.000 0.508 136 F N 1.008 121.094 119.950 0.226 0.000 2.095 136 F HA -0.240 4.285 4.527 -0.004 0.000 0.298 136 F C 2.692 178.597 175.800 0.175 0.000 1.104 136 F CA 1.119 59.229 58.000 0.183 0.000 1.232 136 F CB -0.513 38.586 39.000 0.166 0.000 0.987 136 F HN 0.262 nan 8.300 nan 0.000 0.475 137 Q N 0.241 120.236 119.800 0.326 0.000 2.084 137 Q HA -0.172 4.167 4.340 -0.002 0.000 0.202 137 Q C 2.359 178.454 176.000 0.158 0.000 0.978 137 Q CA 1.412 57.337 55.803 0.203 0.000 0.844 137 Q CB -0.564 28.255 28.738 0.135 0.000 0.898 137 Q HN 0.429 nan 8.270 nan 0.000 0.426 138 R N 0.258 120.838 120.500 0.134 0.000 2.073 138 R HA -0.093 4.245 4.340 -0.002 0.000 0.234 138 R C 2.321 178.705 176.300 0.140 0.000 1.134 138 R CA 1.365 57.514 56.100 0.083 0.000 0.952 138 R CB -0.481 29.819 30.300 0.001 0.000 0.850 138 R HN 0.251 nan 8.270 nan 0.000 0.433 139 A N 1.253 124.212 122.820 0.231 0.000 1.908 139 A HA -0.221 4.098 4.320 -0.002 0.000 0.218 139 A C 2.139 179.940 177.584 0.362 0.000 1.181 139 A CA 1.580 53.829 52.037 0.353 0.000 0.627 139 A CB -0.577 18.663 19.000 0.400 0.000 0.818 139 A HN 0.294 nan 8.150 nan 0.000 0.445 140 R N -0.180 120.503 120.500 0.305 0.000 2.096 140 R HA -0.140 4.198 4.340 -0.002 0.000 0.240 140 R C 1.975 178.343 176.300 0.114 0.000 1.139 140 R CA 1.890 58.123 56.100 0.221 0.000 0.952 140 R CB -0.476 29.941 30.300 0.194 0.000 0.854 140 R HN 0.527 nan 8.270 nan 0.000 0.436 141 L N 0.511 121.785 121.223 0.085 0.000 2.046 141 L HA -0.144 4.195 4.340 -0.002 0.000 0.208 141 L C 2.668 179.553 176.870 0.025 0.000 1.077 141 L CA 1.094 55.946 54.840 0.021 0.000 0.747 141 L CB -0.525 41.540 42.059 0.010 0.000 0.896 141 L HN 0.251 nan 8.230 nan 0.000 0.432 142 E N 0.303 120.539 120.200 0.061 0.000 2.110 142 E HA -0.171 4.177 4.350 -0.002 0.000 0.193 142 E C 2.327 178.943 176.600 0.026 0.000 0.988 142 E CA 1.033 57.463 56.400 0.050 0.000 0.804 142 E CB 0.025 29.768 29.700 0.071 0.000 0.745 142 E HN 0.187 nan 8.360 nan 0.000 0.458 143 R N 0.086 120.583 120.500 -0.005 0.000 2.075 143 R HA 0.000 4.339 4.340 -0.002 0.000 0.232 143 R C 2.570 178.907 176.300 0.061 0.000 1.126 143 R CA 0.727 56.794 56.100 -0.054 0.000 0.963 143 R CB -0.834 29.390 30.300 -0.126 0.000 0.858 143 R HN 0.321 nan 8.270 nan 0.000 0.435 144 I N 0.433 121.019 120.570 0.027 0.000 2.163 144 I HA -0.318 3.851 4.170 -0.002 0.000 0.243 144 I C 2.719 178.852 176.117 0.025 0.000 1.085 144 I CA 1.396 62.670 61.300 -0.044 0.000 1.347 144 I CB -0.338 37.501 38.000 -0.270 0.000 1.044 144 I HN 0.129 nan 8.210 nan 0.000 0.408 145 R N -0.154 120.359 120.500 0.022 0.000 2.070 145 R HA -0.239 4.100 4.340 -0.002 0.000 0.232 145 R C 2.473 178.841 176.300 0.112 0.000 1.138 145 R CA 2.185 58.319 56.100 0.057 0.000 0.936 145 R CB -0.706 29.622 30.300 0.048 0.000 0.839 145 R HN 0.427 nan 8.270 nan 0.000 0.429 146 H N 0.148 119.239 119.070 0.035 0.000 2.319 146 H HA -0.119 4.439 4.556 0.003 0.000 0.297 146 H C 2.189 177.554 175.328 0.061 0.000 1.097 146 H CA 2.424 58.488 56.048 0.026 0.000 1.285 146 H CB -0.194 29.550 29.762 -0.030 0.000 1.368 146 H HN 0.152 nan 8.280 nan 0.000 0.495 147 S N -1.267 114.454 115.700 0.035 0.000 2.414 147 S HA -0.091 4.377 4.470 -0.002 0.000 0.227 147 S C 1.722 176.374 174.600 0.086 0.000 1.022 147 S CA 0.792 58.993 58.200 0.001 0.000 0.958 147 S CB -0.398 62.879 63.200 0.129 0.000 0.797 147 S HN 0.575 nan 8.310 nan 0.000 0.493 148 W N 1.220 122.495 121.300 -0.042 0.000 2.576 148 W HA 0.420 5.061 4.660 -0.030 0.000 0.270 148 W C 1.931 178.467 176.519 0.028 0.000 1.255 148 W CA 0.028 57.401 57.345 0.046 0.000 1.314 148 W CB -0.253 29.265 29.460 0.098 0.000 1.101 148 W HN 0.297 nan 8.180 nan 0.000 0.595 149 L N -1.128 120.197 121.223 0.171 0.000 2.467 149 L HA 0.135 4.473 4.340 -0.002 0.000 0.213 149 L C 1.162 178.030 176.870 -0.002 0.000 1.053 149 L CA 0.812 55.704 54.840 0.086 0.000 0.847 149 L CB -0.301 41.804 42.059 0.077 0.000 1.075 149 L HN -0.188 nan 8.230 nan 0.000 0.479 150 E N -0.505 119.636 120.200 -0.098 0.000 2.499 150 E HA 0.024 4.372 4.350 -0.002 0.000 0.199 150 E C -0.442 176.016 176.600 -0.236 0.000 1.016 150 E CA -0.125 56.180 56.400 -0.158 0.000 0.933 150 E CB 0.405 30.011 29.700 -0.158 0.000 1.050 150 E HN 0.079 nan 8.360 nan 0.000 0.462 151 D N 1.326 121.611 120.400 -0.192 0.000 2.485 151 D HA 0.065 4.703 4.640 -0.002 0.000 0.221 151 D C 0.990 177.240 176.300 -0.083 0.000 1.112 151 D CA -0.317 53.580 54.000 -0.171 0.000 0.911 151 D CB 0.535 41.230 40.800 -0.176 0.000 1.019 151 D HN -0.007 nan 8.370 nan 0.000 0.516 152 R N 2.626 123.090 120.500 -0.061 0.000 2.127 152 R HA -0.111 4.228 4.340 -0.002 0.000 0.238 152 R C 1.211 177.492 176.300 -0.032 0.000 1.134 152 R CA 1.326 57.406 56.100 -0.033 0.000 0.975 152 R CB -0.092 30.195 30.300 -0.022 0.000 0.865 152 R HN 0.293 nan 8.270 nan 0.000 0.447 153 V N 0.740 120.628 119.914 -0.043 0.000 2.515 153 V HA -0.190 3.929 4.120 -0.002 0.000 0.250 153 V C 2.138 178.201 176.094 -0.052 0.000 1.058 153 V CA 1.200 63.474 62.300 -0.043 0.000 1.064 153 V CB -0.362 31.433 31.823 -0.046 0.000 0.675 153 V HN 0.343 nan 8.190 nan 0.000 0.461 154 L N -0.059 121.120 121.223 -0.073 0.000 2.095 154 L HA -0.029 4.310 4.340 -0.002 0.000 0.204 154 L C 2.488 179.362 176.870 0.007 0.000 1.080 154 L CA 1.741 56.524 54.840 -0.095 0.000 0.759 154 L CB -1.212 40.729 42.059 -0.196 0.000 0.914 154 L HN 0.273 nan 8.230 nan 0.000 0.439 155 R N -0.157 120.355 120.500 0.021 0.000 2.094 155 R HA -0.207 4.132 4.340 -0.002 0.000 0.239 155 R C 1.644 177.958 176.300 0.024 0.000 1.137 155 R CA 2.156 58.278 56.100 0.038 0.000 0.943 155 R CB -0.148 30.160 30.300 0.014 0.000 0.850 155 R HN 0.315 nan 8.270 nan 0.000 0.433 156 D N -0.282 120.121 120.400 0.006 0.000 2.310 156 D HA -0.062 4.577 4.640 -0.002 0.000 0.212 156 D C 1.170 177.474 176.300 0.006 0.000 0.965 156 D CA 1.125 55.127 54.000 0.003 0.000 0.879 156 D CB 0.075 40.873 40.800 -0.005 0.000 0.921 156 D HN 0.401 nan 8.370 nan 0.000 0.510 157 A N -0.508 122.317 122.820 0.008 0.000 2.251 157 A HA 0.468 4.786 4.320 -0.002 0.000 0.209 157 A C 1.638 179.247 177.584 0.041 0.000 1.187 157 A CA 0.825 52.870 52.037 0.013 0.000 0.823 157 A CB 0.025 19.020 19.000 -0.010 0.000 0.846 157 A HN 0.212 nan 8.150 nan 0.000 0.486 158 G N -1.982 106.852 108.800 0.057 0.000 2.143 158 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.175 158 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.175 158 G C -0.067 174.896 174.900 0.105 0.000 1.004 158 G CA -0.049 45.089 45.100 0.063 0.000 0.671 158 G HN 0.507 nan 8.290 nan 0.000 0.512 159 F N 2.538 122.443 119.950 -0.076 0.000 2.652 159 F HA 0.596 5.131 4.527 0.014 0.000 0.352 159 F C 1.150 176.888 175.800 -0.102 0.000 1.259 159 F CA -0.916 57.011 58.000 -0.122 0.000 1.249 159 F CB 0.016 38.891 39.000 -0.207 0.000 1.628 159 F HN 0.351 nan 8.300 nan 0.000 0.654 160 A N 5.054 127.725 122.820 -0.249 0.000 3.077 160 A HA 0.345 4.664 4.320 -0.002 0.000 0.255 160 A C 0.056 177.448 177.584 -0.321 0.000 1.728 160 A CA -0.180 51.733 52.037 -0.206 0.000 1.383 160 A CB -0.873 18.061 19.000 -0.111 0.000 1.097 160 A HN 0.373 nan 8.150 nan 0.000 0.634 161 V N 1.209 120.845 119.914 -0.465 0.000 2.686 161 V HA 0.090 4.209 4.120 -0.002 0.000 0.295 161 V C 0.226 176.229 176.094 -0.152 0.000 1.055 161 V CA -0.480 61.569 62.300 -0.418 0.000 1.050 161 V CB 1.222 32.745 31.823 -0.501 0.000 0.984 161 V HN 0.697 nan 8.190 nan 0.000 0.482 162 D N 5.392 125.733 120.400 -0.100 0.000 2.357 162 D HA 0.148 4.787 4.640 -0.002 0.000 0.265 162 D C 0.949 177.253 176.300 0.006 0.000 1.334 162 D CA 0.665 54.642 54.000 -0.038 0.000 0.984 162 D CB 1.136 41.917 40.800 -0.031 0.000 1.077 162 D HN 0.670 nan 8.370 nan 0.000 0.514 163 A N 3.261 126.089 122.820 0.013 0.000 1.972 163 A HA -0.148 4.170 4.320 -0.002 0.000 0.219 163 A C 2.153 179.754 177.584 0.029 0.000 1.169 163 A CA 1.444 53.506 52.037 0.041 0.000 0.635 163 A CB -0.230 18.791 19.000 0.034 0.000 0.810 163 A HN 0.566 nan 8.150 nan 0.000 0.446 164 T N -0.127 114.435 114.554 0.012 0.000 2.812 164 T HA 0.078 4.426 4.350 -0.002 0.000 0.264 164 T C 2.241 176.942 174.700 0.001 0.000 1.042 164 T CA 1.335 63.438 62.100 0.005 0.000 1.140 164 T CB -0.322 68.546 68.868 0.000 0.000 0.870 164 T HN 0.570 nan 8.240 nan 0.000 0.445 165 A N 1.670 124.491 122.820 0.001 0.000 1.930 165 A HA 0.053 4.371 4.320 -0.002 0.000 0.217 165 A C 2.249 179.825 177.584 -0.013 0.000 1.175 165 A CA 0.862 52.895 52.037 -0.006 0.000 0.627 165 A CB -0.691 18.306 19.000 -0.004 0.000 0.815 165 A HN 0.414 nan 8.150 nan 0.000 0.443 166 L N -0.301 120.926 121.223 0.006 0.000 2.027 166 L HA -0.112 4.226 4.340 -0.002 0.000 0.206 166 L C 2.651 179.494 176.870 -0.045 0.000 1.074 166 L CA 2.324 57.153 54.840 -0.018 0.000 0.745 166 L CB -1.301 40.810 42.059 0.087 0.000 0.898 166 L HN 0.397 nan 8.230 nan 0.000 0.433 167 A N -0.429 122.383 122.820 -0.012 0.000 1.908 167 A HA -0.172 4.146 4.320 -0.002 0.000 0.218 167 A C 2.340 179.906 177.584 -0.030 0.000 1.181 167 A CA 2.049 54.075 52.037 -0.018 0.000 0.627 167 A CB -0.916 18.084 19.000 -0.001 0.000 0.818 167 A HN 0.337 nan 8.150 nan 0.000 0.445 168 V N -0.230 119.668 119.914 -0.027 0.000 2.261 168 V HA -0.257 3.861 4.120 -0.002 0.000 0.246 168 V C 3.093 179.162 176.094 -0.042 0.000 1.047 168 V CA 2.047 64.330 62.300 -0.028 0.000 1.015 168 V CB -1.273 30.537 31.823 -0.021 0.000 0.642 168 V HN 0.632 nan 8.190 nan 0.000 0.446 169 A N -0.488 122.297 122.820 -0.058 0.000 1.908 169 A HA -0.190 4.128 4.320 -0.002 0.000 0.218 169 A C 2.380 179.910 177.584 -0.090 0.000 1.181 169 A CA 2.264 54.254 52.037 -0.079 0.000 0.627 169 A CB -0.715 18.219 19.000 -0.109 0.000 0.818 169 A HN 0.348 nan 8.150 nan 0.000 0.445 170 V N -0.344 119.509 119.914 -0.101 0.000 2.453 170 V HA -0.227 3.892 4.120 -0.002 0.000 0.247 170 V C 2.402 178.461 176.094 -0.058 0.000 1.048 170 V CA 2.230 64.471 62.300 -0.099 0.000 1.049 170 V CB -0.705 31.050 31.823 -0.113 0.000 0.672 170 V HN 0.647 nan 8.190 nan 0.000 0.457 171 E N -0.034 120.140 120.200 -0.044 0.000 2.051 171 E HA -0.226 4.123 4.350 -0.002 0.000 0.192 171 E C 1.967 178.551 176.600 -0.028 0.000 0.991 171 E CA 1.543 57.925 56.400 -0.030 0.000 0.799 171 E CB -0.160 29.527 29.700 -0.023 0.000 0.748 171 E HN 0.589 nan 8.360 nan 0.000 0.449 172 D N -0.101 120.280 120.400 -0.031 0.000 2.123 172 D HA -0.150 4.489 4.640 -0.002 0.000 0.196 172 D C 1.986 178.271 176.300 -0.026 0.000 0.992 172 D CA 0.953 54.938 54.000 -0.026 0.000 0.833 172 D CB -0.504 40.280 40.800 -0.027 0.000 0.954 172 D HN -0.038 nan 8.370 nan 0.000 0.455 173 S N -0.184 115.494 115.700 -0.037 0.000 2.356 173 S HA -0.167 4.302 4.470 -0.002 0.000 0.223 173 S C 2.051 176.639 174.600 -0.020 0.000 1.032 173 S CA 1.486 59.667 58.200 -0.032 0.000 1.005 173 S CB -0.318 62.852 63.200 -0.050 0.000 0.867 173 S HN 0.285 nan 8.310 nan 0.000 0.449 174 A N 1.680 124.486 122.820 -0.023 0.000 1.903 174 A HA -0.216 4.102 4.320 -0.002 0.000 0.219 174 A C 2.096 179.672 177.584 -0.014 0.000 1.191 174 A CA 2.324 54.351 52.037 -0.016 0.000 0.638 174 A CB -0.836 18.154 19.000 -0.017 0.000 0.823 174 A HN 0.550 nan 8.150 nan 0.000 0.451 175 R N -0.114 120.377 120.500 -0.014 0.000 2.073 175 R HA -0.005 4.334 4.340 -0.002 0.000 0.234 175 R C 2.209 178.505 176.300 -0.007 0.000 1.134 175 R CA 1.973 58.066 56.100 -0.012 0.000 0.952 175 R CB -0.842 29.451 30.300 -0.011 0.000 0.850 175 R HN 0.399 nan 8.270 nan 0.000 0.433 176 A N 0.981 123.800 122.820 -0.002 0.000 1.902 176 A HA -0.145 4.173 4.320 -0.002 0.000 0.217 176 A C 2.268 179.859 177.584 0.013 0.000 1.181 176 A CA 1.561 53.605 52.037 0.010 0.000 0.623 176 A CB -0.845 18.162 19.000 0.011 0.000 0.818 176 A HN 0.463 nan 8.150 nan 0.000 0.443 177 L N -0.620 120.606 121.223 0.005 0.000 2.012 177 L HA -0.195 4.143 4.340 -0.002 0.000 0.210 177 L C 2.179 179.044 176.870 -0.009 0.000 1.073 177 L CA 2.011 56.854 54.840 0.006 0.000 0.748 177 L CB -0.370 41.693 42.059 0.006 0.000 0.891 177 L HN 0.331 nan 8.230 nan 0.000 0.431 178 E N -0.204 119.987 120.200 -0.016 0.000 2.347 178 E HA -0.190 4.159 4.350 -0.002 0.000 0.196 178 E C 2.020 178.599 176.600 -0.034 0.000 1.008 178 E CA 0.790 57.173 56.400 -0.029 0.000 0.852 178 E CB -0.005 29.677 29.700 -0.030 0.000 0.783 178 E HN 0.697 nan 8.360 nan 0.000 0.505 179 Q N -0.027 119.759 119.800 -0.024 0.000 2.376 179 Q HA 0.200 4.539 4.340 -0.002 0.000 0.206 179 Q C 0.548 176.517 176.000 -0.052 0.000 0.921 179 Q CA 0.124 55.910 55.803 -0.030 0.000 0.911 179 Q CB 0.365 29.098 28.738 -0.008 0.000 1.032 179 Q HN 0.063 nan 8.270 nan 0.000 0.510 180 A N 2.582 125.382 122.820 -0.034 0.000 2.561 180 A HA 0.014 4.333 4.320 -0.002 0.000 0.251 180 A C -1.661 175.826 177.584 -0.160 0.000 1.062 180 A CA -0.812 51.192 52.037 -0.056 0.000 0.761 180 A CB 0.016 19.025 19.000 0.014 0.000 0.986 180 A HN 0.095 nan 8.150 nan 0.000 0.510 181 P HA 0.029 nan 4.420 nan 0.000 0.230 181 P C -0.159 177.015 177.300 -0.209 0.000 1.168 181 P CA 1.096 64.028 63.100 -0.280 0.000 0.793 181 P CB 0.109 31.573 31.700 -0.392 0.000 0.851 182 N N -3.029 115.560 118.700 -0.184 0.000 3.277 182 N HA 0.078 4.816 4.740 -0.002 0.000 0.278 182 N C 0.371 175.845 175.510 -0.060 0.000 1.544 182 N CA -0.726 52.264 53.050 -0.099 0.000 0.869 182 N CB -0.277 38.207 38.487 -0.005 0.000 1.584 182 N HN -0.297 nan 8.380 nan 0.000 0.564 183 H N -0.889 118.201 119.070 0.034 0.000 2.389 183 H HA -0.026 4.528 4.556 -0.002 0.000 0.299 183 H C 1.544 176.903 175.328 0.052 0.000 1.081 183 H CA 1.957 58.024 56.048 0.032 0.000 1.345 183 H CB 0.262 30.028 29.762 0.007 0.000 1.393 183 H HN 0.778 nan 8.280 nan 0.000 0.520 184 E N 0.727 121.041 120.200 0.190 0.000 2.077 184 E HA -0.255 4.093 4.350 -0.002 0.000 0.193 184 E C 1.322 177.984 176.600 0.102 0.000 0.989 184 E CA 1.452 57.929 56.400 0.129 0.000 0.800 184 E CB -0.246 29.523 29.700 0.114 0.000 0.746 184 E HN 0.590 nan 8.360 nan 0.000 0.452 185 H N 0.911 119.987 119.070 0.011 0.000 2.387 185 H HA 0.011 4.565 4.556 -0.003 0.000 0.299 185 H C 2.213 177.539 175.328 -0.003 0.000 1.090 185 H CA 1.596 57.643 56.048 -0.001 0.000 1.332 185 H CB -0.201 29.552 29.762 -0.015 0.000 1.386 185 H HN 0.132 nan 8.280 nan 0.000 0.516 186 L N -0.312 120.979 121.223 0.114 0.000 2.046 186 L HA -0.189 4.149 4.340 -0.002 0.000 0.208 186 L C 2.111 179.009 176.870 0.047 0.000 1.077 186 L CA 1.071 55.947 54.840 0.059 0.000 0.747 186 L CB -0.421 41.656 42.059 0.031 0.000 0.896 186 L HN 0.274 nan 8.230 nan 0.000 0.432 187 L N -1.107 120.144 121.223 0.047 0.000 2.093 187 L HA -0.172 4.167 4.340 -0.002 0.000 0.208 187 L C 2.587 179.477 176.870 0.032 0.000 1.085 187 L CA 1.229 56.091 54.840 0.036 0.000 0.755 187 L CB -0.674 41.407 42.059 0.037 0.000 0.904 187 L HN 0.220 nan 8.230 nan 0.000 0.435 188 T N -0.963 113.596 114.554 0.008 0.000 2.746 188 T HA -0.212 4.136 4.350 -0.002 0.000 0.267 188 T C 1.778 176.474 174.700 -0.006 0.000 1.039 188 T CA 1.622 63.712 62.100 -0.018 0.000 1.142 188 T CB -0.064 68.752 68.868 -0.087 0.000 0.866 188 T HN 0.257 nan 8.240 nan 0.000 0.444 189 E N 1.479 121.681 120.200 0.004 0.000 2.150 189 E HA -0.132 4.217 4.350 -0.002 0.000 0.193 189 E C 2.098 178.700 176.600 0.004 0.000 0.985 189 E CA 1.385 57.787 56.400 0.004 0.000 0.814 189 E CB -0.243 29.465 29.700 0.015 0.000 0.752 189 E HN 0.626 nan 8.360 nan 0.000 0.466 190 E N -0.120 120.093 120.200 0.022 0.000 2.077 190 E HA -0.197 4.152 4.350 -0.002 0.000 0.193 190 E C 1.910 178.522 176.600 0.020 0.000 0.989 190 E CA 1.174 57.592 56.400 0.031 0.000 0.800 190 E CB -0.280 29.463 29.700 0.072 0.000 0.746 190 E HN 0.316 nan 8.360 nan 0.000 0.452 191 A N 1.819 124.661 122.820 0.037 0.000 1.972 191 A HA -0.165 4.154 4.320 -0.002 0.000 0.219 191 A C 2.264 179.852 177.584 0.008 0.000 1.169 191 A CA 1.374 53.437 52.037 0.043 0.000 0.635 191 A CB -0.568 18.468 19.000 0.061 0.000 0.810 191 A HN 0.252 nan 8.150 nan 0.000 0.446 192 R N -0.753 119.743 120.500 -0.006 0.000 2.090 192 R HA -0.060 4.278 4.340 -0.002 0.000 0.228 192 R C 1.972 178.239 176.300 -0.056 0.000 1.110 192 R CA 1.474 57.562 56.100 -0.019 0.000 0.973 192 R CB -0.360 29.931 30.300 -0.016 0.000 0.869 192 R HN 0.426 nan 8.270 nan 0.000 0.440 193 L N 0.790 121.967 121.223 -0.077 0.000 2.056 193 L HA -0.044 4.294 4.340 -0.002 0.000 0.207 193 L C 2.093 178.834 176.870 -0.216 0.000 1.078 193 L CA 1.778 56.539 54.840 -0.131 0.000 0.749 193 L CB -0.579 41.405 42.059 -0.125 0.000 0.901 193 L HN 0.050 nan 8.230 nan 0.000 0.433 194 S N -0.431 115.126 115.700 -0.238 0.000 2.368 194 S HA -0.247 4.222 4.470 -0.002 0.000 0.225 194 S C 1.965 176.148 174.600 -0.695 0.000 1.030 194 S CA 1.679 59.585 58.200 -0.490 0.000 0.999 194 S CB -0.297 62.697 63.200 -0.345 0.000 0.844 194 S HN 0.488 nan 8.310 nan 0.000 0.459 195 K N 1.034 121.285 120.400 -0.247 0.000 2.026 195 K HA -0.094 4.225 4.320 -0.002 0.000 0.208 195 K C 2.227 178.829 176.600 0.002 0.000 1.048 195 K CA 1.219 57.516 56.287 0.016 0.000 0.929 195 K CB -0.113 32.455 32.500 0.112 0.000 0.713 195 K HN 0.174 nan 8.250 nan 0.000 0.439 196 R N 0.363 120.823 120.500 -0.066 0.000 2.105 196 R HA -0.086 4.253 4.340 -0.002 0.000 0.239 196 R C 2.376 178.624 176.300 -0.086 0.000 1.135 196 R CA 1.510 57.576 56.100 -0.056 0.000 0.967 196 R CB -0.276 29.974 30.300 -0.082 0.000 0.861 196 R HN 0.254 nan 8.270 nan 0.000 0.442 197 L N -0.803 120.295 121.223 -0.208 0.000 2.131 197 L HA -0.073 4.266 4.340 -0.002 0.000 0.206 197 L C 1.905 178.797 176.870 0.038 0.000 1.087 197 L CA 0.724 55.459 54.840 -0.176 0.000 0.767 197 L CB -0.313 41.510 42.059 -0.394 0.000 0.917 197 L HN 0.067 nan 8.230 nan 0.000 0.441 198 F N 0.754 120.737 119.950 0.055 0.000 2.161 198 F HA -0.234 4.292 4.527 -0.002 0.000 0.300 198 F C 2.601 178.257 175.800 -0.239 0.000 1.089 198 F CA 1.285 59.226 58.000 -0.099 0.000 1.282 198 F CB -0.746 38.372 39.000 0.198 0.000 1.010 198 F HN 0.032 nan 8.300 nan 0.000 0.485 199 K N 0.707 121.201 120.400 0.157 0.000 2.025 199 K HA -0.142 4.176 4.320 -0.002 0.000 0.207 199 K C 2.108 178.703 176.600 -0.008 0.000 1.049 199 K CA 1.211 57.559 56.287 0.101 0.000 0.933 199 K CB -0.354 32.216 32.500 0.117 0.000 0.714 199 K HN 0.246 nan 8.250 nan 0.000 0.438 200 L N 0.529 121.760 121.223 0.014 0.000 2.083 200 L HA -0.169 4.169 4.340 -0.002 0.000 0.209 200 L C 2.634 179.444 176.870 -0.100 0.000 1.083 200 L CA 1.283 56.133 54.840 0.018 0.000 0.752 200 L CB -0.503 41.648 42.059 0.154 0.000 0.899 200 L HN 0.327 nan 8.230 nan 0.000 0.433 201 A N -0.203 122.522 122.820 -0.158 0.000 1.929 201 A HA -0.042 4.277 4.320 -0.002 0.000 0.216 201 A C 2.556 179.766 177.584 -0.623 0.000 1.176 201 A CA 1.300 53.110 52.037 -0.378 0.000 0.628 201 A CB -0.567 18.178 19.000 -0.424 0.000 0.816 201 A HN 0.364 nan 8.150 nan 0.000 0.444 202 A N -0.189 122.137 122.820 -0.824 0.000 1.873 202 A HA -0.283 4.035 4.320 -0.002 0.000 0.218 202 A C 2.137 179.692 177.584 -0.049 0.000 1.193 202 A CA 1.907 53.741 52.037 -0.339 0.000 0.629 202 A CB -0.718 18.240 19.000 -0.069 0.000 0.826 202 A HN 0.652 nan 8.150 nan 0.000 0.447 203 Q N -0.867 118.883 119.800 -0.083 0.000 2.079 203 Q HA -0.036 4.303 4.340 -0.002 0.000 0.200 203 Q C 2.356 178.296 176.000 -0.100 0.000 0.974 203 Q CA 1.193 56.968 55.803 -0.047 0.000 0.840 203 Q CB -0.412 28.300 28.738 -0.044 0.000 0.898 203 Q HN 0.682 nan 8.270 nan 0.000 0.430 204 A N 0.958 123.641 122.820 -0.227 0.000 2.076 204 A HA -0.165 4.154 4.320 -0.002 0.000 0.220 204 A C 1.968 179.451 177.584 -0.168 0.000 1.160 204 A CA 1.858 53.691 52.037 -0.342 0.000 0.653 204 A CB -0.446 18.016 19.000 -0.898 0.000 0.801 204 A HN 0.498 nan 8.150 nan 0.000 0.455 205 T N -5.845 108.690 114.554 -0.032 0.000 3.111 205 T HA 0.356 4.705 4.350 -0.002 0.000 0.284 205 T C 0.415 175.203 174.700 0.148 0.000 0.983 205 T CA 0.189 62.350 62.100 0.102 0.000 0.900 205 T CB -0.055 68.957 68.868 0.240 0.000 1.132 205 T HN 0.505 nan 8.240 nan 0.000 0.531 206 R N -0.542 120.024 120.500 0.110 0.000 3.532 206 R HA -0.211 4.128 4.340 -0.002 0.000 0.284 206 R C 0.151 176.541 176.300 0.151 0.000 1.140 206 R CA 0.724 56.882 56.100 0.098 0.000 0.768 206 R CB -2.749 27.586 30.300 0.059 0.000 1.252 206 R HN 0.530 nan 8.270 nan 0.000 0.454 207 Y N 0.741 121.109 120.300 0.113 0.000 2.439 207 Y HA 0.003 4.551 4.550 -0.004 0.000 0.292 207 Y C 1.636 177.618 175.900 0.136 0.000 1.130 207 Y CA 1.977 60.175 58.100 0.164 0.000 1.254 207 Y CB 0.405 39.054 38.460 0.316 0.000 1.000 207 Y HN 0.530 nan 8.280 nan 0.000 0.554 208 G N 0.889 109.790 108.800 0.169 0.000 2.796 208 G HA2 -0.315 3.643 3.960 -0.002 0.000 0.571 208 G HA3 -0.315 3.643 3.960 -0.002 0.000 0.571 208 G C -0.830 174.231 174.900 0.268 0.000 1.370 208 G CA -0.345 44.831 45.100 0.127 0.000 0.856 208 G HN 0.360 nan 8.290 nan 0.000 0.538 209 E N -0.853 119.463 120.200 0.193 0.000 2.694 209 E HA 0.360 4.709 4.350 -0.002 0.000 0.250 209 E C -0.184 176.636 176.600 0.367 0.000 0.963 209 E CA 0.351 56.886 56.400 0.227 0.000 0.949 209 E CB -0.026 29.750 29.700 0.126 0.000 0.911 209 E HN 0.849 nan 8.360 nan 0.000 0.500 210 F N 4.788 124.882 119.950 0.240 0.000 2.469 210 F HA 0.553 5.081 4.527 0.000 0.000 0.332 210 F C -1.274 174.611 175.800 0.141 0.000 1.103 210 F CA -0.922 57.230 58.000 0.254 0.000 0.979 210 F CB 1.179 40.348 39.000 0.283 0.000 1.137 210 F HN 0.180 nan 8.300 nan 0.000 0.463 211 V N 6.339 125.782 119.914 -0.785 0.000 2.483 211 V HA 0.404 4.522 4.120 -0.002 0.000 0.297 211 V C -0.468 174.986 176.094 -1.067 0.000 1.027 211 V CA -0.895 60.981 62.300 -0.706 0.000 0.855 211 V CB 1.474 33.120 31.823 -0.295 0.000 0.995 211 V HN 0.708 nan 8.190 nan 0.000 0.424 212 R N 4.022 124.037 120.500 -0.808 0.000 2.442 212 R HA 0.576 4.915 4.340 -0.002 0.000 0.291 212 R C -0.085 176.039 176.300 -0.294 0.000 1.069 212 R CA 0.466 56.239 56.100 -0.544 0.000 1.022 212 R CB 0.689 30.869 30.300 -0.200 0.000 0.976 212 R HN 0.855 nan 8.270 nan 0.000 0.443 213 A N 4.626 127.303 122.820 -0.239 0.000 2.317 213 A HA 0.484 4.803 4.320 -0.002 0.000 0.327 213 A C -0.682 176.856 177.584 -0.077 0.000 1.178 213 A CA -0.791 51.162 52.037 -0.140 0.000 0.817 213 A CB 0.794 19.711 19.000 -0.138 0.000 1.189 213 A HN 0.755 nan 8.150 nan 0.000 0.489 214 K N 0.798 121.172 120.400 -0.043 0.000 2.090 214 K HA 0.492 4.810 4.320 -0.002 0.000 0.249 214 K C -0.169 176.423 176.600 -0.012 0.000 0.995 214 K CA -0.758 55.521 56.287 -0.014 0.000 0.914 214 K CB 0.690 33.191 32.500 0.001 0.000 1.057 214 K HN 0.716 nan 8.250 nan 0.000 0.462 215 R N -0.101 120.400 120.500 0.002 0.000 3.641 215 R HA -0.223 4.115 4.340 -0.002 0.000 0.286 215 R C 0.554 176.857 176.300 0.005 0.000 1.153 215 R CA 0.334 56.437 56.100 0.005 0.000 0.775 215 R CB -2.666 27.635 30.300 0.001 0.000 1.215 215 R HN 1.175 nan 8.270 nan 0.000 0.474 216 G N -0.399 108.397 108.800 -0.007 0.000 2.166 216 G HA2 -0.416 3.543 3.960 -0.002 0.000 0.260 216 G HA3 -0.416 3.543 3.960 -0.002 0.000 0.260 216 G C 0.847 175.736 174.900 -0.018 0.000 0.986 216 G CA 1.036 46.129 45.100 -0.011 0.000 0.683 216 G HN 0.836 nan 8.290 nan 0.000 0.527 217 S N -0.540 115.144 115.700 -0.026 0.000 2.453 217 S HA 0.339 4.807 4.470 -0.002 0.000 0.231 217 S C 1.658 176.229 174.600 -0.048 0.000 1.005 217 S CA 1.019 59.201 58.200 -0.029 0.000 0.949 217 S CB -0.015 63.167 63.200 -0.029 0.000 0.774 217 S HN 1.718 nan 8.310 nan 0.000 0.510 218 G N 0.159 108.917 108.800 -0.071 0.000 2.441 218 G HA2 0.448 4.407 3.960 -0.002 0.000 0.243 218 G HA3 0.448 4.407 3.960 -0.002 0.000 0.243 218 G C 0.749 175.595 174.900 -0.091 0.000 1.281 218 G CA -0.249 44.797 45.100 -0.091 0.000 0.854 218 G HN 0.413 nan 8.290 nan 0.000 0.560 219 G N 1.169 109.917 108.800 -0.086 0.000 2.796 219 G HA2 0.095 4.053 3.960 -0.002 0.000 0.210 219 G HA3 0.095 4.053 3.960 -0.002 0.000 0.210 219 G C 0.483 175.313 174.900 -0.116 0.000 1.146 219 G CA 0.213 45.260 45.100 -0.087 0.000 0.779 219 G HN 0.757 nan 8.290 nan 0.000 0.535 220 D N 0.512 120.849 120.400 -0.104 0.000 2.264 220 D HA 0.197 4.836 4.640 -0.002 0.000 0.249 220 D C -1.929 174.256 176.300 -0.191 0.000 1.070 220 D CA -1.621 52.331 54.000 -0.081 0.000 0.912 220 D CB 1.972 42.801 40.800 0.048 0.000 1.193 220 D HN -0.137 nan 8.370 nan 0.000 0.427 221 P HA -0.235 nan 4.420 nan 0.000 0.217 221 P C 1.378 178.217 177.300 -0.768 0.000 1.158 221 P CA 2.620 65.348 63.100 -0.620 0.000 0.887 221 P CB -0.029 31.483 31.700 -0.312 0.000 0.792 222 A N -0.659 121.873 122.820 -0.480 0.000 1.883 222 A HA -0.250 4.068 4.320 -0.002 0.000 0.217 222 A C 2.278 179.527 177.584 -0.557 0.000 1.186 222 A CA 1.989 53.515 52.037 -0.852 0.000 0.624 222 A CB -1.479 16.523 19.000 -1.663 0.000 0.822 222 A HN 0.146 nan 8.150 nan 0.000 0.444 223 N N -0.416 118.129 118.700 -0.258 0.000 2.084 223 N HA -0.124 4.615 4.740 -0.002 0.000 0.190 223 N C 1.950 177.314 175.510 -0.242 0.000 1.030 223 N CA 1.349 54.294 53.050 -0.175 0.000 0.849 223 N CB -0.365 38.045 38.487 -0.129 0.000 1.012 223 N HN 0.503 nan 8.380 nan 0.000 0.423 224 R N -0.091 120.211 120.500 -0.331 0.000 2.091 224 R HA -0.080 4.259 4.340 -0.002 0.000 0.238 224 R C 2.036 178.183 176.300 -0.255 0.000 1.136 224 R CA 1.106 57.022 56.100 -0.307 0.000 0.959 224 R CB -0.364 29.693 30.300 -0.405 0.000 0.856 224 R HN 0.187 nan 8.270 nan 0.000 0.437 225 F N 0.901 120.572 119.950 -0.466 0.000 2.234 225 F HA -0.059 4.466 4.527 -0.004 0.000 0.299 225 F C 2.166 177.640 175.800 -0.543 0.000 1.087 225 F CA 0.652 58.145 58.000 -0.845 0.000 1.340 225 F CB -0.763 37.364 39.000 -1.456 0.000 1.031 225 F HN -0.053 nan 8.300 nan 0.000 0.500 226 L N -0.374 120.724 121.223 -0.209 0.000 2.027 226 L HA -0.210 4.129 4.340 -0.002 0.000 0.206 226 L C 2.188 179.035 176.870 -0.039 0.000 1.074 226 L CA 1.277 56.074 54.840 -0.072 0.000 0.745 226 L CB -0.684 41.318 42.059 -0.095 0.000 0.898 226 L HN 0.010 nan 8.230 nan 0.000 0.433 227 D N -1.117 119.233 120.400 -0.083 0.000 2.104 227 D HA -0.241 4.397 4.640 -0.002 0.000 0.194 227 D C 2.005 178.173 176.300 -0.219 0.000 0.994 227 D CA 1.534 55.450 54.000 -0.142 0.000 0.830 227 D CB -0.353 40.378 40.800 -0.115 0.000 0.959 227 D HN 0.377 nan 8.370 nan 0.000 0.452 228 H N 0.221 119.229 119.070 -0.104 0.000 2.352 228 H HA -0.044 4.510 4.556 -0.003 0.000 0.299 228 H C 2.126 177.524 175.328 0.117 0.000 1.097 228 H CA 2.234 58.306 56.048 0.040 0.000 1.311 228 H CB -0.457 29.396 29.762 0.152 0.000 1.377 228 H HN 0.154 nan 8.280 nan 0.000 0.504 229 G N -0.174 108.813 108.800 0.311 0.000 2.422 229 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.218 229 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.218 229 G C 1.597 176.430 174.900 -0.111 0.000 1.146 229 G CA 0.788 46.005 45.100 0.195 0.000 0.769 229 G HN 0.384 nan 8.290 nan 0.000 0.547 230 N N 0.110 118.664 118.700 -0.244 0.000 2.149 230 N HA -0.119 4.620 4.740 -0.002 0.000 0.188 230 N C 1.785 176.769 175.510 -0.878 0.000 1.019 230 N CA 0.874 53.566 53.050 -0.596 0.000 0.857 230 N CB -0.462 37.661 38.487 -0.606 0.000 0.997 230 N HN 0.386 nan 8.380 nan 0.000 0.426 231 Y N 0.711 120.748 120.300 -0.438 0.000 2.165 231 Y HA -0.100 4.449 4.550 -0.002 0.000 0.286 231 Y C 2.011 177.824 175.900 -0.144 0.000 1.155 231 Y CA 0.524 58.508 58.100 -0.192 0.000 1.164 231 Y CB -0.587 37.804 38.460 -0.115 0.000 0.978 231 Y HN -0.007 nan 8.280 nan 0.000 0.513 232 L N -0.536 120.664 121.223 -0.039 0.000 2.046 232 L HA -0.178 4.160 4.340 -0.002 0.000 0.208 232 L C 2.530 179.364 176.870 -0.061 0.000 1.077 232 L CA 1.874 56.679 54.840 -0.058 0.000 0.747 232 L CB -1.731 40.249 42.059 -0.131 0.000 0.896 232 L HN 0.193 nan 8.230 nan 0.000 0.432 233 A N -1.789 120.938 122.820 -0.154 0.000 1.929 233 A HA -0.182 4.137 4.320 -0.002 0.000 0.216 233 A C 2.131 179.692 177.584 -0.038 0.000 1.176 233 A CA 0.951 52.916 52.037 -0.120 0.000 0.628 233 A CB -0.701 18.202 19.000 -0.162 0.000 0.816 233 A HN 0.364 nan 8.150 nan 0.000 0.444 234 Y N 0.332 120.617 120.300 -0.025 0.000 2.181 234 Y HA -0.093 4.456 4.550 -0.002 0.000 0.288 234 Y C 2.758 178.651 175.900 -0.013 0.000 1.146 234 Y CA 0.405 58.475 58.100 -0.050 0.000 1.164 234 Y CB -1.483 37.011 38.460 0.056 0.000 0.982 234 Y HN 0.283 nan 8.280 nan 0.000 0.515 235 G N 0.083 109.047 108.800 0.272 0.000 2.433 235 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.216 235 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.216 235 G C 1.788 176.629 174.900 -0.099 0.000 1.186 235 G CA 1.039 46.204 45.100 0.108 0.000 0.779 235 G HN 0.356 nan 8.290 nan 0.000 0.543 236 L N 0.769 121.971 121.223 -0.035 0.000 2.042 236 L HA -0.143 4.196 4.340 -0.002 0.000 0.210 236 L C 3.433 180.250 176.870 -0.088 0.000 1.076 236 L CA 1.211 56.025 54.840 -0.043 0.000 0.749 236 L CB -0.561 41.492 42.059 -0.011 0.000 0.893 236 L HN 0.323 nan 8.230 nan 0.000 0.432 237 A N 0.060 122.813 122.820 -0.111 0.000 1.902 237 A HA -0.154 4.164 4.320 -0.002 0.000 0.217 237 A C 2.545 179.942 177.584 -0.312 0.000 1.181 237 A CA 1.750 53.686 52.037 -0.168 0.000 0.623 237 A CB -0.669 18.243 19.000 -0.146 0.000 0.818 237 A HN 0.413 nan 8.150 nan 0.000 0.443 238 A N -1.163 121.349 122.820 -0.513 0.000 1.933 238 A HA -0.066 4.253 4.320 -0.002 0.000 0.218 238 A C 2.288 179.684 177.584 -0.313 0.000 1.175 238 A CA 2.236 53.789 52.037 -0.807 0.000 0.628 238 A CB -1.127 16.875 19.000 -1.663 0.000 0.814 238 A HN 0.425 nan 8.150 nan 0.000 0.444 239 T N 0.065 114.482 114.554 -0.229 0.000 2.777 239 T HA 0.054 4.403 4.350 -0.002 0.000 0.266 239 T C 2.242 176.968 174.700 0.043 0.000 1.040 239 T CA 1.394 63.489 62.100 -0.008 0.000 1.141 239 T CB -0.368 68.522 68.868 0.037 0.000 0.868 239 T HN 0.575 nan 8.240 nan 0.000 0.444 240 A N 1.845 124.638 122.820 -0.044 0.000 1.902 240 A HA -0.123 4.195 4.320 -0.002 0.000 0.217 240 A C 2.627 180.139 177.584 -0.120 0.000 1.181 240 A CA 2.249 54.241 52.037 -0.074 0.000 0.623 240 A CB -1.228 17.726 19.000 -0.076 0.000 0.818 240 A HN 0.628 nan 8.150 nan 0.000 0.443 241 T N -4.200 110.289 114.554 -0.108 0.000 2.770 241 T HA -0.219 4.129 4.350 -0.002 0.000 0.263 241 T C 1.690 176.335 174.700 -0.093 0.000 1.039 241 T CA 1.409 63.431 62.100 -0.131 0.000 1.142 241 T CB -0.641 68.181 68.868 -0.077 0.000 0.868 241 T HN 0.624 nan 8.240 nan 0.000 0.435 242 W N 1.606 122.839 121.300 -0.112 0.000 2.318 242 W HA -0.138 4.520 4.660 -0.003 0.000 0.313 242 W C 2.269 178.684 176.519 -0.173 0.000 1.221 242 W CA 1.256 58.513 57.345 -0.147 0.000 1.266 242 W CB -0.807 28.573 29.460 -0.134 0.000 1.150 242 W HN 0.095 nan 8.180 nan 0.000 0.496 243 V N 1.296 120.992 119.914 -0.362 0.000 2.626 243 V HA -0.229 3.890 4.120 -0.002 0.000 0.252 243 V C 2.004 177.765 176.094 -0.556 0.000 1.067 243 V CA 1.932 63.818 62.300 -0.691 0.000 1.081 243 V CB -0.465 31.126 31.823 -0.387 0.000 0.686 243 V HN 0.254 nan 8.190 nan 0.000 0.468 244 L N 0.018 120.999 121.223 -0.404 0.000 2.591 244 L HA 0.312 4.651 4.340 -0.002 0.000 0.228 244 L C 1.666 178.412 176.870 -0.207 0.000 1.133 244 L CA 0.800 55.448 54.840 -0.320 0.000 0.880 244 L CB -0.474 41.339 42.059 -0.410 0.000 1.033 244 L HN 0.496 nan 8.230 nan 0.000 0.450 245 G N 1.199 109.792 108.800 -0.345 0.000 2.147 245 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.244 245 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.244 245 G C 0.106 174.876 174.900 -0.217 0.000 1.005 245 G CA -0.116 44.819 45.100 -0.275 0.000 0.713 245 G HN 0.324 nan 8.290 nan 0.000 0.515 246 I N 1.514 121.922 120.570 -0.271 0.000 2.315 246 I HA 0.317 4.485 4.170 -0.002 0.000 0.291 246 I C -1.862 174.074 176.117 -0.302 0.000 1.006 246 I CA -2.472 58.613 61.300 -0.357 0.000 1.265 246 I CB 1.452 39.072 38.000 -0.633 0.000 1.387 246 I HN -0.151 nan 8.210 nan 0.000 0.475 247 P HA 0.035 nan 4.420 nan 0.000 0.268 247 P C 0.142 177.348 177.300 -0.157 0.000 1.205 247 P CA 0.149 63.110 63.100 -0.232 0.000 0.771 247 P CB 0.352 31.923 31.700 -0.215 0.000 0.858 248 H N 1.175 120.162 119.070 -0.138 0.000 2.491 248 H HA -0.056 4.499 4.556 -0.002 0.000 0.290 248 H C 2.035 177.327 175.328 -0.060 0.000 1.050 248 H CA 0.652 56.637 56.048 -0.105 0.000 1.309 248 H CB -0.119 29.618 29.762 -0.042 0.000 1.392 248 H HN 0.589 nan 8.280 nan 0.000 0.554 249 G N 0.820 109.646 108.800 0.045 0.000 2.509 249 G HA2 -0.113 3.846 3.960 -0.002 0.000 0.218 249 G HA3 -0.113 3.846 3.960 -0.002 0.000 0.218 249 G C 0.846 175.703 174.900 -0.072 0.000 1.124 249 G CA 0.077 45.187 45.100 0.016 0.000 0.776 249 G HN 0.231 nan 8.290 nan 0.000 0.547 250 L N 1.927 122.992 121.223 -0.263 0.000 2.727 250 L HA 0.428 4.766 4.340 -0.002 0.000 0.237 250 L C 1.038 178.059 176.870 0.252 0.000 1.370 250 L CA -0.859 53.626 54.840 -0.592 0.000 1.248 250 L CB -0.136 41.295 42.059 -1.047 0.000 1.556 250 L HN 0.102 nan 8.230 nan 0.000 0.420 251 A N 0.610 123.690 122.820 0.433 0.000 2.498 251 A HA 0.287 4.606 4.320 -0.002 0.000 0.239 251 A C 1.114 179.063 177.584 0.609 0.000 1.068 251 A CA 0.078 52.395 52.037 0.467 0.000 0.766 251 A CB 0.677 19.871 19.000 0.324 0.000 1.003 251 A HN 0.445 nan 8.150 nan 0.000 0.497 252 V N -0.064 120.154 119.914 0.507 0.000 3.645 252 V HA 0.268 4.387 4.120 -0.002 0.000 0.275 252 V C 1.014 177.261 176.094 0.255 0.000 1.356 252 V CA 0.989 63.535 62.300 0.410 0.000 1.051 252 V CB -0.244 31.924 31.823 0.575 0.000 0.828 252 V HN 0.729 nan 8.190 nan 0.000 0.441 253 L N -0.132 121.194 121.223 0.173 0.000 2.678 253 L HA 0.530 4.868 4.340 -0.002 0.000 0.211 253 L C 1.814 178.586 176.870 -0.164 0.000 1.043 253 L CA 1.359 56.210 54.840 0.018 0.000 0.881 253 L CB 0.024 42.036 42.059 -0.078 0.000 1.361 253 L HN 0.280 nan 8.230 nan 0.000 0.484 254 H N -0.534 118.595 119.070 0.098 0.000 2.538 254 H HA 0.340 4.894 4.556 -0.003 0.000 0.286 254 H C 1.823 177.150 175.328 -0.003 0.000 1.035 254 H CA 0.551 56.616 56.048 0.029 0.000 1.169 254 H CB 0.060 29.823 29.762 0.001 0.000 1.417 254 H HN 0.431 nan 8.280 nan 0.000 0.567 255 G N 0.622 109.480 108.800 0.097 0.000 2.498 255 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.219 255 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.219 255 G C 1.730 176.655 174.900 0.043 0.000 1.119 255 G CA 0.409 45.566 45.100 0.094 0.000 0.766 255 G HN 0.174 nan 8.290 nan 0.000 0.552 256 K N 0.277 120.683 120.400 0.010 0.000 2.243 256 K HA 0.007 4.325 4.320 -0.002 0.000 0.201 256 K C 2.368 178.965 176.600 -0.005 0.000 1.051 256 K CA 1.437 57.725 56.287 0.001 0.000 0.970 256 K CB -0.049 32.446 32.500 -0.008 0.000 0.755 256 K HN 0.491 nan 8.250 nan 0.000 0.465 257 T N -1.683 112.860 114.554 -0.019 0.000 3.044 257 T HA 0.299 4.648 4.350 -0.002 0.000 0.260 257 T C 0.427 175.036 174.700 -0.151 0.000 1.019 257 T CA -0.516 61.547 62.100 -0.062 0.000 0.921 257 T CB 0.510 69.345 68.868 -0.054 0.000 1.053 257 T HN -0.206 nan 8.240 nan 0.000 0.533 258 R N 1.380 121.787 120.500 -0.154 0.000 2.564 258 R HA 0.508 4.846 4.340 -0.002 0.000 0.284 258 R C -0.625 175.645 176.300 -0.050 0.000 1.031 258 R CA -0.608 55.336 56.100 -0.259 0.000 0.904 258 R CB 1.655 31.540 30.300 -0.692 0.000 1.199 258 R HN 0.251 nan 8.270 nan 0.000 0.443 259 R N -0.027 120.475 120.500 0.004 0.000 2.582 259 R HA 0.280 4.618 4.340 -0.002 0.000 0.271 259 R C 0.545 176.960 176.300 0.192 0.000 1.078 259 R CA 0.517 56.678 56.100 0.102 0.000 1.127 259 R CB 0.530 30.895 30.300 0.109 0.000 1.038 259 R HN 0.832 nan 8.270 nan 0.000 0.500 260 G N 1.297 110.219 108.800 0.203 0.000 2.393 260 G HA2 -0.264 3.694 3.960 -0.002 0.000 0.299 260 G HA3 -0.264 3.694 3.960 -0.002 0.000 0.299 260 G C 0.792 175.851 174.900 0.265 0.000 0.990 260 G CA 0.431 45.676 45.100 0.242 0.000 1.118 260 G HN 0.874 nan 8.290 nan 0.000 0.513 261 G N -0.667 108.281 108.800 0.246 0.000 2.572 261 G HA2 0.134 4.093 3.960 -0.002 0.000 0.216 261 G HA3 0.134 4.093 3.960 -0.002 0.000 0.216 261 G C 1.624 176.703 174.900 0.298 0.000 1.133 261 G CA 1.051 46.336 45.100 0.309 0.000 0.791 261 G HN 0.747 nan 8.290 nan 0.000 0.538 262 L N 0.913 122.243 121.223 0.179 0.000 2.131 262 L HA 0.027 4.365 4.340 -0.002 0.000 0.210 262 L C 2.807 179.647 176.870 -0.050 0.000 1.092 262 L CA 1.146 56.033 54.840 0.080 0.000 0.759 262 L CB -0.334 41.732 42.059 0.012 0.000 0.903 262 L HN 0.073 nan 8.230 nan 0.000 0.435 263 V N -0.577 119.264 119.914 -0.122 0.000 2.332 263 V HA -0.321 3.798 4.120 -0.002 0.000 0.248 263 V C 2.291 178.233 176.094 -0.254 0.000 1.055 263 V CA 2.226 64.331 62.300 -0.324 0.000 1.038 263 V CB -0.809 30.690 31.823 -0.540 0.000 0.651 263 V HN 0.345 nan 8.190 nan 0.000 0.450 264 F N 0.499 120.381 119.950 -0.112 0.000 2.113 264 F HA -0.143 4.382 4.527 -0.003 0.000 0.297 264 F C 2.354 178.149 175.800 -0.009 0.000 1.103 264 F CA 1.652 59.587 58.000 -0.107 0.000 1.248 264 F CB -0.727 38.071 39.000 -0.337 0.000 0.999 264 F HN 0.180 nan 8.300 nan 0.000 0.475 265 D N 0.295 120.854 120.400 0.264 0.000 2.116 265 D HA -0.162 4.477 4.640 -0.002 0.000 0.193 265 D C 2.446 178.594 176.300 -0.253 0.000 0.998 265 D CA 1.501 55.533 54.000 0.055 0.000 0.836 265 D CB -0.753 39.941 40.800 -0.178 0.000 0.951 265 D HN 0.122 nan 8.370 nan 0.000 0.449 266 V N 0.992 120.742 119.914 -0.274 0.000 2.591 266 V HA -0.088 4.030 4.120 -0.002 0.000 0.249 266 V C 2.428 178.499 176.094 -0.038 0.000 1.053 266 V CA 1.368 63.532 62.300 -0.226 0.000 1.068 266 V CB -0.630 31.087 31.823 -0.176 0.000 0.689 266 V HN 0.176 nan 8.190 nan 0.000 0.462 267 A N -0.261 122.559 122.820 0.000 0.000 2.019 267 A HA -0.226 4.092 4.320 -0.002 0.000 0.219 267 A C 1.919 179.560 177.584 0.095 0.000 1.164 267 A CA 1.762 53.832 52.037 0.056 0.000 0.644 267 A CB -0.504 18.571 19.000 0.125 0.000 0.805 267 A HN 0.493 nan 8.150 nan 0.000 0.449 268 D N 0.028 120.505 120.400 0.127 0.000 2.264 268 D HA -0.077 4.562 4.640 -0.002 0.000 0.208 268 D C 1.765 178.172 176.300 0.178 0.000 0.966 268 D CA 0.597 54.699 54.000 0.169 0.000 0.864 268 D CB -0.237 40.702 40.800 0.232 0.000 0.933 268 D HN 0.487 nan 8.370 nan 0.000 0.499 269 L N 0.113 121.453 121.223 0.196 0.000 2.187 269 L HA -0.158 4.181 4.340 -0.002 0.000 0.213 269 L C 1.865 178.888 176.870 0.255 0.000 1.100 269 L CA 0.971 55.990 54.840 0.298 0.000 0.765 269 L CB -0.241 42.042 42.059 0.373 0.000 0.904 269 L HN 0.168 nan 8.230 nan 0.000 0.437 270 I N -5.970 114.706 120.570 0.176 0.000 4.439 270 I HA 0.089 4.257 4.170 -0.002 0.000 0.331 270 I C 1.932 178.112 176.117 0.106 0.000 1.345 270 I CA -0.025 61.351 61.300 0.127 0.000 1.193 270 I CB -0.088 37.975 38.000 0.104 0.000 1.221 270 I HN -0.089 nan 8.210 nan 0.000 0.429 271 K N 1.937 122.401 120.400 0.107 0.000 2.001 271 K HA -0.228 4.091 4.320 -0.002 0.000 0.214 271 K C 1.238 177.934 176.600 0.159 0.000 1.050 271 K CA 2.617 58.969 56.287 0.109 0.000 0.934 271 K CB -0.193 32.375 32.500 0.113 0.000 0.718 271 K HN 0.321 nan 8.250 nan 0.000 0.443 272 D N 0.063 120.555 120.400 0.153 0.000 2.162 272 D HA -0.090 4.549 4.640 -0.002 0.000 0.203 272 D C 2.139 178.624 176.300 0.309 0.000 0.967 272 D CA 1.490 55.594 54.000 0.175 0.000 0.840 272 D CB -0.076 40.739 40.800 0.027 0.000 0.972 272 D HN 0.416 nan 8.370 nan 0.000 0.482 273 S N -0.383 115.459 115.700 0.237 0.000 2.387 273 S HA -0.023 4.446 4.470 -0.002 0.000 0.226 273 S C 2.000 176.758 174.600 0.264 0.000 1.026 273 S CA 0.641 59.032 58.200 0.319 0.000 0.972 273 S CB -0.152 63.143 63.200 0.159 0.000 0.814 273 S HN 0.206 nan 8.310 nan 0.000 0.477 274 L N -0.753 120.552 121.223 0.136 0.000 2.600 274 L HA 0.312 4.650 4.340 -0.002 0.000 0.213 274 L C 2.070 178.945 176.870 0.008 0.000 1.045 274 L CA 0.101 54.953 54.840 0.021 0.000 0.863 274 L CB 0.019 42.078 42.059 -0.001 0.000 1.189 274 L HN 0.204 nan 8.230 nan 0.000 0.484 275 I N 0.308 120.922 120.570 0.072 0.000 2.286 275 I HA -0.243 3.926 4.170 -0.002 0.000 0.245 275 I C 2.437 178.668 176.117 0.189 0.000 1.104 275 I CA 1.440 62.806 61.300 0.111 0.000 1.397 275 I CB -0.818 37.253 38.000 0.118 0.000 1.072 275 I HN 0.230 nan 8.210 nan 0.000 0.417 276 L N 1.547 122.905 121.223 0.226 0.000 1.989 276 L HA -0.164 4.175 4.340 -0.002 0.000 0.211 276 L C -0.357 176.659 176.870 0.243 0.000 1.071 276 L CA 2.172 57.214 54.840 0.336 0.000 0.749 276 L CB -1.516 40.820 42.059 0.462 0.000 0.890 276 L HN 0.120 nan 8.230 nan 0.000 0.431 277 P HA -0.212 nan 4.420 nan 0.000 0.216 277 P C 1.203 178.362 177.300 -0.235 0.000 1.150 277 P CA 1.306 64.049 63.100 -0.596 0.000 0.837 277 P CB 0.001 30.847 31.700 -1.424 0.000 0.786 278 Q N -0.049 119.697 119.800 -0.089 0.000 2.230 278 Q HA 0.005 4.343 4.340 -0.002 0.000 0.202 278 Q C 1.992 178.150 176.000 0.263 0.000 0.963 278 Q CA 1.462 57.295 55.803 0.050 0.000 0.866 278 Q CB -1.229 27.522 28.738 0.021 0.000 0.931 278 Q HN 0.078 nan 8.270 nan 0.000 0.452 279 A N -0.517 122.457 122.820 0.257 0.000 1.940 279 A HA -0.140 4.178 4.320 -0.002 0.000 0.219 279 A C 1.715 179.190 177.584 -0.182 0.000 1.176 279 A CA 1.447 53.428 52.037 -0.094 0.000 0.631 279 A CB -0.800 18.066 19.000 -0.223 0.000 0.814 279 A HN 0.475 nan 8.150 nan 0.000 0.446 280 F N -0.391 119.534 119.950 -0.043 0.000 2.293 280 F HA 0.065 4.596 4.527 0.008 0.000 0.297 280 F C 2.042 177.885 175.800 0.072 0.000 1.089 280 F CA 0.821 58.800 58.000 -0.035 0.000 1.377 280 F CB -0.338 38.636 39.000 -0.044 0.000 1.051 280 F HN 0.073 nan 8.300 nan 0.000 0.511 281 L N -1.006 120.343 121.223 0.210 0.000 2.017 281 L HA -0.239 4.099 4.340 -0.002 0.000 0.208 281 L C 2.485 179.425 176.870 0.118 0.000 1.073 281 L CA 1.375 56.304 54.840 0.148 0.000 0.745 281 L CB -0.916 41.185 42.059 0.069 0.000 0.894 281 L HN 0.018 nan 8.230 nan 0.000 0.432 282 S N -0.282 115.476 115.700 0.097 0.000 2.382 282 S HA -0.020 4.448 4.470 -0.002 0.000 0.228 282 S C 1.273 175.985 174.600 0.187 0.000 1.027 282 S CA 0.651 58.882 58.200 0.052 0.000 0.991 282 S CB -0.336 62.754 63.200 -0.182 0.000 0.823 282 S HN 0.444 nan 8.310 nan 0.000 0.469 286 G N 1.268 110.127 108.800 0.097 0.000 2.160 286 G HA2 -0.264 3.694 3.960 -0.002 0.000 0.251 286 G HA3 -0.264 3.694 3.960 -0.002 0.000 0.251 286 G C -0.484 174.478 174.900 0.103 0.000 1.008 286 G CA 0.423 45.581 45.100 0.096 0.000 0.724 286 G HN 0.457 nan 8.290 nan 0.000 0.514 287 D N 1.173 121.631 120.400 0.098 0.000 2.478 287 D HA 0.242 4.881 4.640 -0.002 0.000 0.234 287 D C 1.133 177.501 176.300 0.114 0.000 1.154 287 D CA 0.479 54.504 54.000 0.042 0.000 0.874 287 D CB 0.615 41.366 40.800 -0.081 0.000 1.198 287 D HN 0.431 nan 8.370 nan 0.000 0.455 288 E N 1.204 121.442 120.200 0.064 0.000 2.369 288 E HA -0.005 4.343 4.350 -0.002 0.000 0.255 288 E C 1.034 177.654 176.600 0.033 0.000 1.172 288 E CA -0.304 56.157 56.400 0.102 0.000 0.932 288 E CB 0.679 30.409 29.700 0.050 0.000 1.040 288 E HN 0.504 nan 8.360 nan 0.000 0.454 289 E N 0.815 121.082 120.200 0.112 0.000 2.086 289 E HA -0.281 4.067 4.350 -0.002 0.000 0.200 289 E C 1.806 178.326 176.600 -0.134 0.000 1.012 289 E CA 1.852 58.241 56.400 -0.019 0.000 0.812 289 E CB 0.124 29.756 29.700 -0.114 0.000 0.743 289 E HN 0.450 nan 8.360 nan 0.000 0.453 290 Q N 0.278 120.027 119.800 -0.086 0.000 2.230 290 Q HA -0.179 4.159 4.340 -0.002 0.000 0.202 290 Q C 1.193 177.146 176.000 -0.078 0.000 0.963 290 Q CA 1.396 57.158 55.803 -0.069 0.000 0.866 290 Q CB -0.096 28.624 28.738 -0.029 0.000 0.931 290 Q HN 0.350 nan 8.270 nan 0.000 0.452 291 D N 0.845 121.200 120.400 -0.075 0.000 2.097 291 D HA -0.127 4.512 4.640 -0.002 0.000 0.195 291 D C 1.744 177.962 176.300 -0.137 0.000 0.989 291 D CA 1.049 54.998 54.000 -0.086 0.000 0.827 291 D CB -0.502 40.261 40.800 -0.061 0.000 0.966 291 D HN 0.294 nan 8.370 nan 0.000 0.456 292 F N 2.146 121.863 119.950 -0.390 0.000 2.126 292 F HA -0.154 4.370 4.527 -0.005 0.000 0.299 292 F C 2.403 178.035 175.800 -0.279 0.000 1.096 292 F CA 1.394 59.099 58.000 -0.491 0.000 1.255 292 F CB -0.167 38.229 39.000 -1.008 0.000 0.997 292 F HN -0.231 nan 8.300 nan 0.000 0.479 293 R N -0.043 120.226 120.500 -0.386 0.000 2.066 293 R HA -0.213 4.126 4.340 -0.002 0.000 0.232 293 R C 2.388 178.483 176.300 -0.342 0.000 1.131 293 R CA 1.743 57.620 56.100 -0.370 0.000 0.955 293 R CB -0.511 29.767 30.300 -0.037 0.000 0.851 293 R HN 0.376 nan 8.270 nan 0.000 0.432 294 Q N 0.391 120.050 119.800 -0.235 0.000 2.084 294 Q HA -0.074 4.264 4.340 -0.002 0.000 0.202 294 Q C 1.860 177.726 176.000 -0.224 0.000 0.978 294 Q CA 2.209 57.896 55.803 -0.193 0.000 0.844 294 Q CB -0.384 28.280 28.738 -0.124 0.000 0.898 294 Q HN 0.437 nan 8.270 nan 0.000 0.426 295 A N -0.454 122.215 122.820 -0.252 0.000 1.917 295 A HA -0.250 4.068 4.320 -0.002 0.000 0.219 295 A C 2.462 179.871 177.584 -0.291 0.000 1.182 295 A CA 1.697 53.593 52.037 -0.235 0.000 0.633 295 A CB -1.264 17.618 19.000 -0.197 0.000 0.819 295 A HN 0.614 nan 8.150 nan 0.000 0.448 296 C N -0.862 118.159 119.300 -0.464 0.000 2.432 296 C HA -0.059 4.399 4.460 -0.002 0.000 0.277 296 C C 2.650 177.482 174.990 -0.264 0.000 1.249 296 C CA 1.001 59.770 59.018 -0.414 0.000 1.725 296 C CB -1.529 25.862 27.740 -0.582 0.000 2.028 296 C HN 0.642 nan 8.230 nan 0.000 0.477 297 L N 0.783 121.853 121.223 -0.254 0.000 2.043 297 L HA -0.203 4.136 4.340 -0.002 0.000 0.212 297 L C 2.321 179.109 176.870 -0.137 0.000 1.075 297 L CA 1.595 56.328 54.840 -0.178 0.000 0.752 297 L CB -0.880 41.071 42.059 -0.180 0.000 0.891 297 L HN 0.366 nan 8.230 nan 0.000 0.432 298 D N 0.000 120.317 120.400 -0.139 0.000 2.104 298 D HA -0.167 4.471 4.640 -0.002 0.000 0.194 298 D C 1.981 178.225 176.300 -0.093 0.000 0.994 298 D CA 1.166 55.103 54.000 -0.104 0.000 0.830 298 D CB -0.414 40.326 40.800 -0.099 0.000 0.959 298 D HN 0.332 nan 8.370 nan 0.000 0.452 299 N N 0.589 119.220 118.700 -0.115 0.000 2.120 299 N HA -0.098 4.640 4.740 -0.002 0.000 0.188 299 N C 2.189 177.655 175.510 -0.073 0.000 1.024 299 N CA 0.541 53.534 53.050 -0.096 0.000 0.852 299 N CB -0.400 38.016 38.487 -0.119 0.000 1.003 299 N HN 0.256 nan 8.380 nan 0.000 0.424 300 L N 0.331 121.504 121.223 -0.082 0.000 2.141 300 L HA -0.064 4.275 4.340 -0.002 0.000 0.209 300 L C 2.585 179.436 176.870 -0.032 0.000 1.094 300 L CA 0.739 55.548 54.840 -0.052 0.000 0.763 300 L CB -0.430 41.592 42.059 -0.062 0.000 0.908 300 L HN 0.120 nan 8.230 nan 0.000 0.437 301 S N -0.148 115.526 115.700 -0.044 0.000 2.355 301 S HA -0.186 4.282 4.470 -0.002 0.000 0.222 301 S C 2.224 176.814 174.600 -0.017 0.000 1.031 301 S CA 1.115 59.298 58.200 -0.029 0.000 0.993 301 S CB -0.092 63.084 63.200 -0.040 0.000 0.859 301 S HN 0.288 nan 8.310 nan 0.000 0.453 302 R N 0.355 120.840 120.500 -0.024 0.000 2.083 302 R HA -0.051 4.288 4.340 -0.002 0.000 0.237 302 R C 2.174 178.474 176.300 -0.000 0.000 1.137 302 R CA 1.489 57.580 56.100 -0.014 0.000 0.951 302 R CB -0.543 29.742 30.300 -0.025 0.000 0.851 302 R HN 0.466 nan 8.270 nan 0.000 0.434 303 A N 0.244 123.062 122.820 -0.002 0.000 2.235 303 A HA -0.033 4.286 4.320 -0.002 0.000 0.208 303 A C 0.243 177.833 177.584 0.009 0.000 1.172 303 A CA 0.256 52.298 52.037 0.007 0.000 0.786 303 A CB -0.011 18.990 19.000 0.001 0.000 0.804 303 A HN 0.528 nan 8.150 nan 0.000 0.479 304 Q N -2.167 117.644 119.800 0.019 0.000 2.452 304 Q HA -0.293 4.046 4.340 -0.002 0.000 0.318 304 Q C 1.131 177.180 176.000 0.081 0.000 1.386 304 Q CA 0.134 55.962 55.803 0.042 0.000 0.872 304 Q CB -2.037 26.728 28.738 0.046 0.000 1.151 304 Q HN 0.815 nan 8.270 nan 0.000 0.417 305 A N 0.426 123.287 122.820 0.069 0.000 1.883 305 A HA -0.195 4.123 4.320 -0.002 0.000 0.217 305 A C 1.755 179.426 177.584 0.145 0.000 1.186 305 A CA 1.660 53.766 52.037 0.115 0.000 0.624 305 A CB -0.248 18.790 19.000 0.063 0.000 0.822 305 A HN 0.471 nan 8.150 nan 0.000 0.444 306 L N 0.530 121.805 121.223 0.086 0.000 2.042 306 L HA -0.197 4.142 4.340 -0.002 0.000 0.210 306 L C 1.908 178.822 176.870 0.073 0.000 1.076 306 L CA 2.835 57.717 54.840 0.070 0.000 0.749 306 L CB -0.923 41.172 42.059 0.059 0.000 0.893 306 L HN 0.570 nan 8.230 nan 0.000 0.432 307 D N -1.634 118.819 120.400 0.088 0.000 2.144 307 D HA -0.193 4.446 4.640 -0.002 0.000 0.200 307 D C 1.148 177.505 176.300 0.096 0.000 0.978 307 D CA 0.344 54.389 54.000 0.075 0.000 0.833 307 D CB -0.112 40.733 40.800 0.076 0.000 0.961 307 D HN 0.214 nan 8.370 nan 0.000 0.470 311 D N 1.311 121.615 120.400 -0.160 0.000 2.117 311 D HA -0.118 4.520 4.640 -0.002 0.000 0.197 311 D C 1.875 178.050 176.300 -0.209 0.000 0.987 311 D CA 2.127 56.034 54.000 -0.155 0.000 0.829 311 D CB -0.149 40.585 40.800 -0.111 0.000 0.961 311 D HN 0.299 nan 8.370 nan 0.000 0.460 312 T N 1.085 115.443 114.554 -0.326 0.000 2.737 312 T HA -0.033 4.315 4.350 -0.002 0.000 0.265 312 T C 2.277 176.822 174.700 -0.259 0.000 1.038 312 T CA 0.369 62.265 62.100 -0.340 0.000 1.144 312 T CB -0.320 68.286 68.868 -0.436 0.000 0.866 312 T HN 0.085 nan 8.240 nan 0.000 0.434 313 L N 0.599 121.761 121.223 -0.101 0.000 1.997 313 L HA -0.227 4.111 4.340 -0.002 0.000 0.216 313 L C 2.686 179.554 176.870 -0.003 0.000 1.074 313 L CA 1.668 56.515 54.840 0.012 0.000 0.763 313 L CB -0.459 41.566 42.059 -0.056 0.000 0.890 313 L HN 0.230 nan 8.230 nan 0.000 0.434 314 K N -0.346 119.987 120.400 -0.112 0.000 2.032 314 K HA -0.202 4.116 4.320 -0.002 0.000 0.209 314 K C 1.784 178.395 176.600 0.018 0.000 1.048 314 K CA 1.836 58.094 56.287 -0.048 0.000 0.927 314 K CB -0.224 32.208 32.500 -0.114 0.000 0.712 314 K HN 0.298 nan 8.250 nan 0.000 0.441 315 D N 0.267 120.624 120.400 -0.072 0.000 2.097 315 D HA -0.138 4.501 4.640 -0.002 0.000 0.195 315 D C 1.975 178.167 176.300 -0.181 0.000 0.989 315 D CA 0.988 54.952 54.000 -0.060 0.000 0.827 315 D CB -0.424 40.372 40.800 -0.005 0.000 0.966 315 D HN -0.062 nan 8.370 nan 0.000 0.456 316 V N 1.389 121.015 119.914 -0.480 0.000 2.332 316 V HA -0.257 3.862 4.120 -0.002 0.000 0.248 316 V C 2.492 178.425 176.094 -0.268 0.000 1.055 316 V CA 1.916 63.847 62.300 -0.615 0.000 1.038 316 V CB -0.822 30.543 31.823 -0.764 0.000 0.651 316 V HN 0.205 nan 8.190 nan 0.000 0.450 317 A N -0.566 122.301 122.820 0.079 0.000 1.873 317 A HA -0.259 4.060 4.320 -0.002 0.000 0.215 317 A C 2.180 179.837 177.584 0.122 0.000 1.186 317 A CA 1.944 54.141 52.037 0.266 0.000 0.616 317 A CB -0.547 18.791 19.000 0.564 0.000 0.823 317 A HN 0.516 nan 8.150 nan 0.000 0.442 318 Q N -0.104 119.756 119.800 0.099 0.000 2.170 318 Q HA -0.090 4.249 4.340 -0.002 0.000 0.203 318 Q C 1.905 177.907 176.000 0.002 0.000 0.976 318 Q CA 1.799 57.642 55.803 0.066 0.000 0.858 318 Q CB -0.266 28.516 28.738 0.073 0.000 0.907 318 Q HN 0.591 nan 8.270 nan 0.000 0.433 319 R N -0.321 120.151 120.500 -0.047 0.000 2.363 319 R HA 0.100 4.439 4.340 -0.002 0.000 0.236 319 R C 0.388 176.596 176.300 -0.155 0.000 0.966 319 R CA 0.686 56.745 56.100 -0.067 0.000 1.100 319 R CB 0.111 30.407 30.300 -0.007 0.000 1.125 319 R HN 0.292 nan 8.270 nan 0.000 0.514 320 S N -2.352 113.235 115.700 -0.188 0.000 2.593 320 S HA 0.183 4.652 4.470 -0.002 0.000 0.236 320 S C 0.434 175.008 174.600 -0.044 0.000 0.991 320 S CA -0.609 57.469 58.200 -0.203 0.000 0.963 320 S CB 0.910 63.868 63.200 -0.403 0.000 0.865 320 S HN -0.030 nan 8.310 nan 0.000 0.488 321 T N 0.000 114.543 114.554 -0.018 0.000 3.816 321 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 321 T CA 0.000 62.107 62.100 0.011 0.000 1.349 321 T CB 0.000 68.882 68.868 0.023 0.000 0.612 321 T HN 0.000 nan 8.240 nan 0.000 0.658