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 2mha_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPHSLRYFVT AVSRPGLGEP RYMEVGYVDD TEFVRFDSDA ENPRYEPRAR DATA SEQUENCE WMEQEGPEYW ERETQKAKGN EQSFRVDLRT LLGYYNQSKG GSHTIQVISG DATA SEQUENCE CEVGSDGRLL RGYQQYAYDG CDYIALNEDL KTWTAADMAA LITKHKWEQA DATA SEQUENCE GEAERLRAYL EGTCVEWLRR YLKNGNATLL RTDSPKAHVT HHSRPEDKVT DATA SEQUENCE LRCWALGFYP ADITLTWQLN GEELIQDMEL VETRPAGDGT FQKWASVVVP DATA SEQUENCE LGKEQYYTCH VYHQGLPEPL 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.810 174.900 -0.150 0.000 0.946 1 G CA 0.000 45.058 45.100 -0.070 0.000 0.502 2 P HA 0.649 nan 4.420 nan 0.000 0.301 2 P C -1.021 176.335 177.300 0.093 0.000 1.309 2 P CA -0.486 62.558 63.100 -0.093 0.000 0.782 2 P CB 1.135 32.844 31.700 0.017 0.000 1.282 3 H N -2.276 116.826 119.070 0.053 0.000 2.977 3 H HA 0.515 5.071 4.556 0.000 0.000 0.350 3 H C -0.603 174.791 175.328 0.110 0.000 1.238 3 H CA -0.981 55.112 56.048 0.075 0.000 1.124 3 H CB 2.111 31.906 29.762 0.056 0.000 1.866 3 H HN 0.308 nan 8.280 nan 0.000 0.550 4 S N 0.956 116.804 115.700 0.246 0.000 2.648 4 S HA 0.515 4.985 4.470 0.000 0.000 0.305 4 S C -1.018 173.735 174.600 0.255 0.000 1.094 4 S CA -0.785 57.564 58.200 0.247 0.000 0.983 4 S CB 2.208 65.581 63.200 0.288 0.000 1.101 4 S HN 0.389 nan 8.310 nan 0.000 0.514 5 L N 2.173 123.575 121.223 0.298 0.000 2.400 5 L HA 0.303 4.643 4.340 0.000 0.000 0.261 5 L C -0.560 176.614 176.870 0.507 0.000 1.554 5 L CA -0.196 54.891 54.840 0.411 0.000 0.774 5 L CB 0.154 42.449 42.059 0.394 0.000 0.964 5 L HN 0.794 nan 8.230 nan 0.000 0.524 6 R N -0.045 120.778 120.500 0.538 0.000 2.457 6 R HA 0.584 4.924 4.340 0.000 0.000 0.284 6 R C -1.382 175.342 176.300 0.707 0.000 1.024 6 R CA -0.597 55.857 56.100 0.591 0.000 1.025 6 R CB 0.965 31.607 30.300 0.570 0.000 1.063 6 R HN 0.265 nan 8.270 nan 0.000 0.493 7 Y N 1.616 122.177 120.300 0.435 0.000 2.376 7 Y HA 0.328 4.878 4.550 0.000 0.000 0.326 7 Y C -1.008 175.117 175.900 0.374 0.000 0.970 7 Y CA -1.132 57.209 58.100 0.401 0.000 1.248 7 Y CB 1.092 39.730 38.460 0.297 0.000 1.117 7 Y HN 0.467 nan 8.280 nan 0.000 0.476 8 F N 3.351 123.432 119.950 0.219 0.000 2.411 8 F HA 0.483 5.010 4.527 0.000 0.000 0.355 8 F C 0.163 175.985 175.800 0.036 0.000 1.117 8 F CA -1.020 57.059 58.000 0.132 0.000 1.139 8 F CB 1.043 40.116 39.000 0.123 0.000 1.120 8 F HN 0.174 nan 8.300 nan 0.000 0.493 9 V N 3.200 123.192 119.914 0.129 0.000 2.628 9 V HA 0.821 4.941 4.120 0.000 0.000 0.306 9 V C -0.701 175.295 176.094 -0.163 0.000 1.045 9 V CA -0.126 62.127 62.300 -0.078 0.000 0.905 9 V CB 2.054 33.823 31.823 -0.091 0.000 0.997 9 V HN 0.755 nan 8.190 nan 0.000 0.436 10 T N 5.470 119.869 114.554 -0.258 0.000 2.879 10 T HA 0.829 5.179 4.350 0.000 0.000 0.290 10 T C -0.478 174.095 174.700 -0.212 0.000 0.993 10 T CA -0.028 61.951 62.100 -0.202 0.000 0.975 10 T CB 1.458 70.256 68.868 -0.116 0.000 0.981 10 T HN 1.356 nan 8.240 nan 0.000 0.439 11 A N 2.740 125.459 122.820 -0.168 0.000 2.335 11 A HA 0.798 5.118 4.320 0.000 0.000 0.304 11 A C -0.637 176.945 177.584 -0.004 0.000 1.118 11 A CA -0.726 51.291 52.037 -0.033 0.000 0.757 11 A CB 0.941 19.890 19.000 -0.084 0.000 1.188 11 A HN 0.729 nan 8.150 nan 0.000 0.460 12 V N 1.205 121.132 119.914 0.023 0.000 2.604 12 V HA 0.527 4.647 4.120 0.000 0.000 0.305 12 V C 0.600 176.713 176.094 0.032 0.000 1.043 12 V CA -0.718 61.590 62.300 0.012 0.000 0.888 12 V CB 1.743 33.556 31.823 -0.017 0.000 0.995 12 V HN 0.808 nan 8.190 nan 0.000 0.429 13 S N 3.131 118.851 115.700 0.035 0.000 2.448 13 S HA 0.359 4.829 4.470 0.000 0.000 0.279 13 S C 0.425 175.012 174.600 -0.021 0.000 1.195 13 S CA -0.374 57.843 58.200 0.028 0.000 1.051 13 S CB -0.131 63.096 63.200 0.046 0.000 0.948 13 S HN 0.657 nan 8.310 nan 0.000 0.493 14 R N 4.194 124.686 120.500 -0.015 0.000 3.463 14 R HA 0.232 4.573 4.340 0.000 0.000 0.303 14 R C -2.587 173.695 176.300 -0.030 0.000 1.370 14 R CA -1.834 54.248 56.100 -0.030 0.000 1.524 14 R CB 0.606 30.894 30.300 -0.020 0.000 1.389 14 R HN 0.435 nan 8.270 nan 0.000 0.640 15 P HA 0.100 nan 4.420 nan 0.000 0.265 15 P C 0.570 177.852 177.300 -0.029 0.000 1.222 15 P CA 0.771 63.851 63.100 -0.032 0.000 0.767 15 P CB 1.414 33.084 31.700 -0.050 0.000 0.801 16 G N 3.541 112.330 108.800 -0.019 0.000 2.163 16 G HA2 -0.134 3.826 3.960 0.000 0.000 0.207 16 G HA3 -0.134 3.826 3.960 0.000 0.000 0.207 16 G C -1.144 173.747 174.900 -0.014 0.000 2.263 16 G CA -0.452 44.637 45.100 -0.017 0.000 1.616 16 G HN 0.602 nan 8.290 nan 0.000 0.521 17 L N 2.535 123.748 121.223 -0.017 0.000 2.325 17 L HA 0.649 4.989 4.340 0.000 0.000 0.281 17 L C 0.475 177.336 176.870 -0.016 0.000 1.004 17 L CA 0.884 55.715 54.840 -0.015 0.000 0.823 17 L CB 0.347 42.396 42.059 -0.017 0.000 1.236 17 L HN 2.168 nan 8.230 nan 0.000 0.415 18 G N 4.572 113.365 108.800 -0.012 0.000 2.885 18 G HA2 -0.086 3.874 3.960 0.000 0.000 0.685 18 G HA3 -0.086 3.874 3.960 0.000 0.000 0.685 18 G C -0.960 173.939 174.900 -0.002 0.000 1.216 18 G CA -0.850 44.244 45.100 -0.010 0.000 0.790 18 G HN 0.543 nan 8.290 nan 0.000 0.631 19 E N 1.914 122.117 120.200 0.004 0.000 2.266 19 E HA 0.437 4.787 4.350 0.000 0.000 0.277 19 E C -1.885 174.730 176.600 0.025 0.000 1.018 19 E CA -1.455 54.954 56.400 0.015 0.000 0.840 19 E CB 1.260 30.970 29.700 0.017 0.000 1.082 19 E HN 0.271 nan 8.360 nan 0.000 0.395 20 P HA -0.150 nan 4.420 nan 0.000 0.264 20 P C -0.136 177.211 177.300 0.078 0.000 1.156 20 P CA 0.815 63.952 63.100 0.060 0.000 0.756 20 P CB 0.300 32.050 31.700 0.083 0.000 0.764 21 R N 2.986 123.531 120.500 0.074 0.000 2.410 21 R HA 0.378 4.718 4.340 0.000 0.000 0.288 21 R C -1.355 175.057 176.300 0.186 0.000 1.051 21 R CA -0.397 55.753 56.100 0.083 0.000 1.021 21 R CB 0.414 30.727 30.300 0.021 0.000 1.032 21 R HN 0.375 nan 8.270 nan 0.000 0.481 22 Y N 4.126 124.442 120.300 0.027 0.000 2.373 22 Y HA 0.430 4.980 4.550 0.000 0.000 0.336 22 Y C -1.122 174.849 175.900 0.119 0.000 0.979 22 Y CA -0.898 57.262 58.100 0.099 0.000 1.080 22 Y CB 1.862 40.489 38.460 0.277 0.000 1.190 22 Y HN 0.579 nan 8.280 nan 0.000 0.446 23 M N 6.381 125.688 119.600 -0.488 0.000 2.183 23 M HA 0.329 4.809 4.480 0.000 0.000 0.277 23 M C -1.764 174.237 176.300 -0.497 0.000 0.995 23 M CA -0.422 54.662 55.300 -0.360 0.000 0.969 23 M CB 2.233 34.693 32.600 -0.234 0.000 1.659 23 M HN 0.711 nan 8.290 nan 0.000 0.462 24 E N 3.127 123.102 120.200 -0.376 0.000 2.256 24 E HA 0.664 5.014 4.350 0.000 0.000 0.268 24 E C -1.122 175.269 176.600 -0.348 0.000 0.877 24 E CA -1.082 55.131 56.400 -0.311 0.000 0.757 24 E CB 2.341 31.901 29.700 -0.235 0.000 1.183 24 E HN 0.401 nan 8.360 nan 0.000 0.418 25 V N -0.565 119.172 119.914 -0.296 0.000 2.531 25 V HA 0.864 4.984 4.120 0.000 0.000 0.301 25 V C 0.124 175.901 176.094 -0.529 0.000 1.034 25 V CA -0.567 61.464 62.300 -0.448 0.000 0.865 25 V CB 1.457 33.026 31.823 -0.422 0.000 0.995 25 V HN 0.787 nan 8.190 nan 0.000 0.424 26 G N 3.503 111.787 108.800 -0.860 0.000 2.370 26 G HA2 0.596 4.556 3.960 0.000 0.000 0.317 26 G HA3 0.596 4.556 3.960 0.000 0.000 0.317 26 G C -1.295 173.358 174.900 -0.413 0.000 1.162 26 G CA -0.514 43.907 45.100 -1.130 0.000 0.922 26 G HN 0.669 nan 8.290 nan 0.000 0.454 27 Y N 1.242 121.543 120.300 0.001 0.000 2.352 27 Y HA 0.461 5.011 4.550 0.000 0.000 0.326 27 Y C 0.288 176.424 175.900 0.394 0.000 1.166 27 Y CA -0.423 57.811 58.100 0.223 0.000 1.182 27 Y CB 2.481 41.009 38.460 0.115 0.000 1.216 27 Y HN 0.270 nan 8.280 nan 0.000 0.474 28 V N 4.441 124.635 119.914 0.467 0.000 2.349 28 V HA 0.253 4.373 4.120 0.000 0.000 0.284 28 V C -0.486 175.723 176.094 0.193 0.000 1.014 28 V CA -0.439 61.991 62.300 0.217 0.000 0.826 28 V CB 0.520 32.279 31.823 -0.107 0.000 1.009 28 V HN 1.016 nan 8.190 nan 0.000 0.431 29 D N 3.770 124.280 120.400 0.184 0.000 4.486 29 D HA -0.247 4.393 4.640 0.000 0.000 0.134 29 D C 0.858 177.290 176.300 0.220 0.000 0.739 29 D CA 2.162 56.254 54.000 0.154 0.000 1.119 29 D CB -0.604 40.221 40.800 0.043 0.000 0.594 29 D HN 0.863 nan 8.370 nan 0.000 0.569 30 D N -1.220 119.323 120.400 0.239 0.000 2.474 30 D HA 0.201 4.841 4.640 0.000 0.000 0.213 30 D C -0.309 176.214 176.300 0.372 0.000 1.120 30 D CA 0.172 54.336 54.000 0.273 0.000 0.836 30 D CB 0.031 40.959 40.800 0.212 0.000 1.019 30 D HN 0.238 nan 8.370 nan 0.000 0.507 31 T N 1.350 116.101 114.554 0.329 0.000 2.840 31 T HA 0.008 4.358 4.350 0.000 0.000 0.276 31 T C 0.160 175.042 174.700 0.305 0.000 0.912 31 T CA -0.337 61.942 62.100 0.299 0.000 1.116 31 T CB 0.421 69.465 68.868 0.293 0.000 0.895 31 T HN 0.151 nan 8.240 nan 0.000 0.570 32 E N 2.670 122.969 120.200 0.165 0.000 2.606 32 E HA -0.012 4.338 4.350 0.000 0.000 0.248 32 E C 0.101 176.662 176.600 -0.065 0.000 1.005 32 E CA 0.032 56.308 56.400 -0.208 0.000 0.946 32 E CB 0.182 29.655 29.700 -0.378 0.000 0.928 32 E HN 0.765 nan 8.360 nan 0.000 0.494 33 F N 4.321 124.070 119.950 -0.335 0.000 2.834 33 F HA 0.227 4.754 4.527 0.000 0.000 0.332 33 F C -0.616 174.988 175.800 -0.327 0.000 1.056 33 F CA -0.168 57.642 58.000 -0.318 0.000 1.178 33 F CB 0.343 39.196 39.000 -0.245 0.000 1.037 33 F HN 0.106 nan 8.300 nan 0.000 0.580 34 V N 0.361 119.675 119.914 -1.001 0.000 3.120 34 V HA 0.885 5.005 4.120 0.000 0.000 0.303 34 V C -1.320 174.370 176.094 -0.674 0.000 1.238 34 V CA -0.863 60.988 62.300 -0.748 0.000 1.008 34 V CB 2.067 33.524 31.823 -0.610 0.000 1.064 34 V HN 0.640 nan 8.190 nan 0.000 0.434 35 R N 2.342 122.464 120.500 -0.631 0.000 2.710 35 R HA 0.756 5.096 4.340 0.000 0.000 0.270 35 R C -2.242 173.645 176.300 -0.688 0.000 1.021 35 R CA -0.876 54.858 56.100 -0.609 0.000 0.889 35 R CB 1.485 31.527 30.300 -0.430 0.000 1.243 35 R HN 1.305 nan 8.270 nan 0.000 0.464 36 F N 0.809 120.331 119.950 -0.714 0.000 2.628 36 F HA 0.532 5.059 4.527 0.000 0.000 0.309 36 F C -1.833 173.772 175.800 -0.324 0.000 1.108 36 F CA -0.477 57.230 58.000 -0.487 0.000 0.971 36 F CB 2.263 40.973 39.000 -0.484 0.000 1.279 36 F HN 0.672 nan 8.300 nan 0.000 0.441 37 D N 2.700 122.803 120.400 -0.495 0.000 2.300 37 D HA 0.103 4.743 4.640 0.000 0.000 0.218 37 D C -0.018 176.047 176.300 -0.392 0.000 1.326 37 D CA 0.206 54.007 54.000 -0.332 0.000 0.942 37 D CB 1.280 41.926 40.800 -0.256 0.000 1.495 37 D HN 0.516 nan 8.370 nan 0.000 0.545 38 S N 1.776 117.308 115.700 -0.280 0.000 2.571 38 S HA -0.113 4.357 4.470 0.000 0.000 0.245 38 S C 0.457 174.963 174.600 -0.157 0.000 0.976 38 S CA 0.395 58.466 58.200 -0.214 0.000 0.954 38 S CB -0.062 63.124 63.200 -0.024 0.000 0.756 38 S HN 0.328 nan 8.310 nan 0.000 0.535 39 D N 1.775 122.079 120.400 -0.160 0.000 3.163 39 D HA 0.653 5.293 4.640 0.000 0.000 0.284 39 D C -0.309 175.911 176.300 -0.133 0.000 1.368 39 D CA 0.094 54.021 54.000 -0.122 0.000 0.895 39 D CB 0.605 41.349 40.800 -0.094 0.000 1.061 39 D HN 0.471 nan 8.370 nan 0.000 0.496 40 A N 0.530 123.258 122.820 -0.153 0.000 2.427 40 A HA 0.412 4.732 4.320 0.000 0.000 0.298 40 A C 1.155 178.665 177.584 -0.124 0.000 1.036 40 A CA -0.781 51.169 52.037 -0.144 0.000 0.701 40 A CB 1.130 20.021 19.000 -0.182 0.000 1.250 40 A HN 0.140 nan 8.150 nan 0.000 0.412 41 E N 2.126 122.269 120.200 -0.095 0.000 2.240 41 E HA -0.344 4.006 4.350 0.000 0.000 0.236 41 E C 0.240 176.796 176.600 -0.073 0.000 1.085 41 E CA 2.314 58.669 56.400 -0.074 0.000 0.979 41 E CB -0.813 28.848 29.700 -0.065 0.000 0.845 41 E HN 0.800 nan 8.360 nan 0.000 0.483 42 N N 1.575 120.225 118.700 -0.085 0.000 2.589 42 N HA 0.277 5.018 4.740 0.000 0.000 0.232 42 N C -2.785 172.647 175.510 -0.129 0.000 1.015 42 N CA -2.106 50.894 53.050 -0.084 0.000 0.931 42 N CB 1.290 39.735 38.487 -0.070 0.000 1.150 42 N HN -0.070 nan 8.380 nan 0.000 0.512 43 P HA 0.036 nan 4.420 nan 0.000 0.262 43 P C -0.373 176.764 177.300 -0.271 0.000 1.455 43 P CA 0.154 63.088 63.100 -0.276 0.000 1.217 43 P CB 0.170 31.715 31.700 -0.258 0.000 1.625 44 R N 2.257 122.608 120.500 -0.247 0.000 2.540 44 R HA 0.366 4.706 4.340 0.000 0.000 0.287 44 R C -0.799 175.520 176.300 0.032 0.000 0.980 44 R CA -0.750 55.296 56.100 -0.091 0.000 0.966 44 R CB 1.350 31.577 30.300 -0.122 0.000 1.106 44 R HN 0.265 nan 8.270 nan 0.000 0.480 45 Y N 2.088 122.411 120.300 0.038 0.000 2.915 45 Y HA 0.264 4.814 4.550 0.000 0.000 0.350 45 Y C -0.135 175.616 175.900 -0.249 0.000 1.061 45 Y CA -0.410 57.706 58.100 0.027 0.000 1.179 45 Y CB 0.223 38.786 38.460 0.173 0.000 1.180 45 Y HN 0.504 nan 8.280 nan 0.000 0.605 46 E N 3.406 123.520 120.200 -0.144 0.000 2.334 46 E HA 0.455 4.805 4.350 0.000 0.000 0.256 46 E C -2.446 173.839 176.600 -0.524 0.000 0.958 46 E CA -2.334 53.764 56.400 -0.503 0.000 0.821 46 E CB 1.885 31.345 29.700 -0.401 0.000 1.269 46 E HN 0.235 nan 8.360 nan 0.000 0.413 47 P HA 0.034 nan 4.420 nan 0.000 0.277 47 P C -0.984 176.112 177.300 -0.341 0.000 1.269 47 P CA 0.570 63.403 63.100 -0.445 0.000 0.840 47 P CB 0.374 31.862 31.700 -0.352 0.000 1.156 48 R N -2.061 118.253 120.500 -0.309 0.000 4.106 48 R HA 0.477 4.818 4.340 0.000 0.000 0.252 48 R C -1.707 174.381 176.300 -0.353 0.000 0.977 48 R CA 0.002 55.928 56.100 -0.290 0.000 1.118 48 R CB 0.311 30.429 30.300 -0.303 0.000 1.237 48 R HN 0.707 nan 8.270 nan 0.000 0.587 49 A N 2.090 124.739 122.820 -0.285 0.000 2.433 49 A HA -0.169 4.151 4.320 0.000 0.000 0.685 49 A C 0.674 178.064 177.584 -0.323 0.000 0.139 49 A CA 0.469 52.310 52.037 -0.327 0.000 0.035 49 A CB -0.073 18.531 19.000 -0.660 0.000 3.969 49 A HN 0.792 nan 8.150 nan 0.000 0.547 50 R N 1.754 122.199 120.500 -0.091 0.000 2.117 50 R HA -0.205 4.135 4.340 0.000 0.000 0.243 50 R C 2.316 178.653 176.300 0.062 0.000 1.143 50 R CA 2.411 58.514 56.100 0.006 0.000 0.968 50 R CB -0.752 29.600 30.300 0.087 0.000 0.863 50 R HN 1.065 nan 8.270 nan 0.000 0.444 51 W N -0.391 120.998 121.300 0.148 0.000 2.342 51 W HA -0.159 4.502 4.660 0.000 0.000 0.297 51 W C 1.501 178.188 176.519 0.280 0.000 1.213 51 W CA 0.506 57.963 57.345 0.187 0.000 1.251 51 W CB -1.124 28.432 29.460 0.161 0.000 1.136 51 W HN -0.017 nan 8.180 nan 0.000 0.526 52 M N 1.746 121.235 119.600 -0.185 0.000 2.213 52 M HA -0.150 4.330 4.480 0.000 0.000 0.263 52 M C 1.691 178.298 176.300 0.513 0.000 1.062 52 M CA 1.749 57.187 55.300 0.230 0.000 1.105 52 M CB -0.662 31.988 32.600 0.082 0.000 1.385 52 M HN -0.032 nan 8.290 nan 0.000 0.417 53 E N -0.011 120.354 120.200 0.275 0.000 2.520 53 E HA -0.168 4.182 4.350 0.000 0.000 0.201 53 E C 0.123 176.924 176.600 0.335 0.000 1.122 53 E CA 0.246 56.828 56.400 0.303 0.000 0.896 53 E CB -0.186 29.579 29.700 0.109 0.000 0.891 53 E HN 0.586 nan 8.360 nan 0.000 0.533 54 Q N -0.247 119.767 119.800 0.358 0.000 2.233 54 Q HA 0.322 4.663 4.340 0.000 0.000 0.340 54 Q C -0.316 175.829 176.000 0.242 0.000 0.899 54 Q CA -0.198 55.769 55.803 0.273 0.000 1.139 54 Q CB 0.468 29.346 28.738 0.233 0.000 1.273 54 Q HN -0.053 nan 8.270 nan 0.000 0.431 55 E N -0.564 119.780 120.200 0.241 0.000 2.447 55 E HA 0.835 5.185 4.350 0.000 0.000 0.258 55 E C -0.649 175.866 176.600 -0.141 0.000 0.916 55 E CA -1.164 55.238 56.400 0.002 0.000 0.846 55 E CB 1.809 31.419 29.700 -0.150 0.000 1.517 55 E HN 0.325 nan 8.360 nan 0.000 0.418 56 G N -0.289 108.260 108.800 -0.419 0.000 2.687 56 G HA2 0.349 4.309 3.960 0.000 0.000 0.291 56 G HA3 0.349 4.309 3.960 0.000 0.000 0.291 56 G C -2.466 172.221 174.900 -0.354 0.000 1.420 56 G CA -0.975 43.957 45.100 -0.280 0.000 0.796 56 G HN 0.207 nan 8.290 nan 0.000 0.485 57 P HA -0.106 nan 4.420 nan 0.000 0.221 57 P C 1.089 178.421 177.300 0.054 0.000 1.141 57 P CA 1.278 64.420 63.100 0.071 0.000 0.794 57 P CB 0.409 32.193 31.700 0.141 0.000 0.764 58 E N -1.843 118.361 120.200 0.006 0.000 2.385 58 E HA -0.152 4.198 4.350 0.000 0.000 0.194 58 E C 1.641 178.274 176.600 0.056 0.000 1.013 58 E CA 0.456 56.878 56.400 0.037 0.000 0.866 58 E CB -0.648 29.075 29.700 0.039 0.000 0.832 58 E HN 0.174 nan 8.360 nan 0.000 0.500 59 Y N -1.015 119.160 120.300 -0.208 0.000 2.389 59 Y HA 0.153 4.703 4.550 0.000 0.000 0.292 59 Y C 1.191 177.066 175.900 -0.042 0.000 1.117 59 Y CA 0.573 58.515 58.100 -0.264 0.000 1.195 59 Y CB -0.483 37.689 38.460 -0.481 0.000 1.076 59 Y HN 0.097 nan 8.280 nan 0.000 0.548 60 W N 0.541 121.815 121.300 -0.043 0.000 2.423 60 W HA -0.106 4.554 4.660 0.000 0.000 0.321 60 W C 2.433 178.875 176.519 -0.130 0.000 1.180 60 W CA 0.801 58.037 57.345 -0.182 0.000 1.322 60 W CB -0.586 28.827 29.460 -0.077 0.000 1.174 60 W HN -0.033 nan 8.180 nan 0.000 0.470 61 E N 0.863 121.197 120.200 0.224 0.000 2.070 61 E HA -0.212 4.138 4.350 0.000 0.000 0.197 61 E C 2.155 178.793 176.600 0.063 0.000 1.004 61 E CA 1.501 57.975 56.400 0.124 0.000 0.805 61 E CB -0.172 29.594 29.700 0.110 0.000 0.744 61 E HN -0.136 nan 8.360 nan 0.000 0.451 62 R N 0.493 121.021 120.500 0.046 0.000 2.115 62 R HA -0.023 4.317 4.340 0.000 0.000 0.230 62 R C 1.883 178.164 176.300 -0.030 0.000 1.111 62 R CA 1.011 57.120 56.100 0.015 0.000 0.976 62 R CB -0.368 29.942 30.300 0.018 0.000 0.870 62 R HN 0.377 nan 8.270 nan 0.000 0.445 63 E N -0.603 119.551 120.200 -0.077 0.000 2.478 63 E HA 0.002 4.352 4.350 0.000 0.000 0.194 63 E C 1.044 177.464 176.600 -0.300 0.000 1.045 63 E CA 0.351 56.605 56.400 -0.244 0.000 0.868 63 E CB 0.303 29.778 29.700 -0.375 0.000 0.885 63 E HN 0.159 nan 8.360 nan 0.000 0.505 64 T N 0.485 114.993 114.554 -0.076 0.000 2.976 64 T HA -0.042 4.308 4.350 0.000 0.000 0.257 64 T C 1.774 176.542 174.700 0.114 0.000 1.051 64 T CA 0.550 62.707 62.100 0.095 0.000 1.141 64 T CB 0.216 69.181 68.868 0.162 0.000 0.881 64 T HN 0.099 nan 8.240 nan 0.000 0.461 65 Q N 0.853 120.684 119.800 0.052 0.000 2.002 65 Q HA -0.135 4.205 4.340 0.000 0.000 0.204 65 Q C 2.367 178.371 176.000 0.006 0.000 0.988 65 Q CA 1.512 57.342 55.803 0.044 0.000 0.843 65 Q CB -0.197 28.559 28.738 0.030 0.000 0.908 65 Q HN 0.383 nan 8.270 nan 0.000 0.420 66 K N -0.114 120.266 120.400 -0.034 0.000 2.089 66 K HA -0.216 4.104 4.320 0.000 0.000 0.210 66 K C 1.951 178.510 176.600 -0.069 0.000 1.048 66 K CA 1.348 57.602 56.287 -0.054 0.000 0.926 66 K CB -0.112 32.341 32.500 -0.078 0.000 0.714 66 K HN 0.196 nan 8.250 nan 0.000 0.448 67 A N 1.125 123.875 122.820 -0.117 0.000 1.873 67 A HA -0.154 4.166 4.320 0.000 0.000 0.215 67 A C 1.839 179.210 177.584 -0.356 0.000 1.186 67 A CA 1.477 53.331 52.037 -0.305 0.000 0.616 67 A CB -0.288 18.299 19.000 -0.689 0.000 0.823 67 A HN 0.230 nan 8.150 nan 0.000 0.442 68 K N -0.652 119.674 120.400 -0.124 0.000 2.152 68 K HA -0.115 4.205 4.320 0.000 0.000 0.206 68 K C 1.993 178.587 176.600 -0.009 0.000 1.048 68 K CA 1.024 57.370 56.287 0.099 0.000 0.933 68 K CB -0.423 32.192 32.500 0.193 0.000 0.721 68 K HN 0.485 nan 8.250 nan 0.000 0.447 69 G N 1.307 110.086 108.800 -0.035 0.000 2.448 69 G HA2 -0.232 3.728 3.960 0.000 0.000 0.219 69 G HA3 -0.232 3.728 3.960 0.000 0.000 0.219 69 G C 1.323 176.173 174.900 -0.083 0.000 1.127 69 G CA 0.590 45.664 45.100 -0.043 0.000 0.766 69 G HN 0.229 nan 8.290 nan 0.000 0.552 70 N N 0.094 118.718 118.700 -0.127 0.000 2.368 70 N HA -0.019 4.721 4.740 0.000 0.000 0.176 70 N C 1.979 177.253 175.510 -0.393 0.000 1.021 70 N CA 0.663 53.620 53.050 -0.155 0.000 0.888 70 N CB -0.020 38.489 38.487 0.037 0.000 0.995 70 N HN 0.540 nan 8.380 nan 0.000 0.437 71 E N 0.975 120.833 120.200 -0.569 0.000 2.033 71 E HA -0.220 4.130 4.350 0.000 0.000 0.199 71 E C 1.435 177.911 176.600 -0.206 0.000 1.011 71 E CA 1.344 57.398 56.400 -0.578 0.000 0.815 71 E CB 0.228 29.876 29.700 -0.088 0.000 0.755 71 E HN 0.189 nan 8.360 nan 0.000 0.451 72 Q N 0.018 119.757 119.800 -0.102 0.000 2.172 72 Q HA -0.041 4.299 4.340 0.000 0.000 0.200 72 Q C 2.366 178.343 176.000 -0.038 0.000 0.964 72 Q CA 1.109 56.890 55.803 -0.036 0.000 0.855 72 Q CB -0.160 28.566 28.738 -0.020 0.000 0.918 72 Q HN 0.184 nan 8.270 nan 0.000 0.444 73 S N 0.565 116.215 115.700 -0.083 0.000 2.382 73 S HA -0.080 4.391 4.470 0.000 0.000 0.228 73 S C 1.628 176.143 174.600 -0.142 0.000 1.027 73 S CA 0.947 59.073 58.200 -0.123 0.000 0.991 73 S CB -0.242 62.847 63.200 -0.185 0.000 0.823 73 S HN 0.246 nan 8.310 nan 0.000 0.469 74 F N 1.358 121.271 119.950 -0.062 0.000 2.118 74 F HA 0.150 4.677 4.527 0.000 0.000 0.293 74 F C 2.435 178.247 175.800 0.020 0.000 1.102 74 F CA 0.755 58.763 58.000 0.012 0.000 1.247 74 F CB -0.391 38.632 39.000 0.039 0.000 1.017 74 F HN -0.017 nan 8.300 nan 0.000 0.475 75 R N 0.309 120.936 120.500 0.211 0.000 2.388 75 R HA -0.152 4.188 4.340 0.000 0.000 0.233 75 R C 1.398 177.746 176.300 0.081 0.000 1.156 75 R CA 0.934 57.112 56.100 0.129 0.000 1.036 75 R CB -0.284 30.062 30.300 0.077 0.000 0.847 75 R HN 0.226 nan 8.270 nan 0.000 0.483 76 V N -0.769 119.179 119.914 0.057 0.000 2.672 76 V HA -0.075 4.045 4.120 0.000 0.000 0.242 76 V C 1.324 177.415 176.094 -0.005 0.000 1.059 76 V CA 1.096 63.401 62.300 0.009 0.000 1.081 76 V CB -0.044 31.768 31.823 -0.018 0.000 0.752 76 V HN 0.164 nan 8.190 nan 0.000 0.472 77 D N 0.533 120.951 120.400 0.029 0.000 2.116 77 D HA -0.171 4.469 4.640 0.000 0.000 0.193 77 D C 2.050 178.375 176.300 0.041 0.000 0.998 77 D CA 1.080 55.102 54.000 0.035 0.000 0.836 77 D CB -0.208 40.691 40.800 0.165 0.000 0.951 77 D HN 0.106 nan 8.370 nan 0.000 0.449 78 L N 0.921 122.227 121.223 0.139 0.000 2.079 78 L HA -0.163 4.177 4.340 0.000 0.000 0.210 78 L C 2.306 179.220 176.870 0.074 0.000 1.081 78 L CA 1.625 56.559 54.840 0.157 0.000 0.752 78 L CB -0.836 41.333 42.059 0.184 0.000 0.896 78 L HN 0.178 nan 8.230 nan 0.000 0.433 79 R N -1.481 119.030 120.500 0.018 0.000 2.115 79 R HA -0.093 4.247 4.340 0.000 0.000 0.226 79 R C 1.827 178.052 176.300 -0.126 0.000 1.100 79 R CA 1.703 57.789 56.100 -0.023 0.000 0.980 79 R CB -0.717 29.571 30.300 -0.020 0.000 0.875 79 R HN 0.282 nan 8.270 nan 0.000 0.445 80 T N 1.889 116.315 114.554 -0.214 0.000 2.698 80 T HA -0.016 4.334 4.350 0.000 0.000 0.260 80 T C 1.887 176.160 174.700 -0.712 0.000 1.044 80 T CA 0.815 62.642 62.100 -0.454 0.000 1.149 80 T CB -0.191 68.398 68.868 -0.465 0.000 0.864 80 T HN -0.014 nan 8.240 nan 0.000 0.419 81 L N 1.121 121.996 121.223 -0.580 0.000 2.013 81 L HA -0.025 4.315 4.340 0.000 0.000 0.212 81 L C 2.543 179.259 176.870 -0.257 0.000 1.073 81 L CA 1.460 55.957 54.840 -0.572 0.000 0.753 81 L CB -1.700 39.889 42.059 -0.785 0.000 0.890 81 L HN 0.287 nan 8.230 nan 0.000 0.432 82 L N -0.250 120.900 121.223 -0.121 0.000 2.034 82 L HA -0.246 4.094 4.340 0.000 0.000 0.217 82 L C 2.364 179.228 176.870 -0.010 0.000 1.077 82 L CA 2.035 56.892 54.840 0.029 0.000 0.769 82 L CB -0.682 41.426 42.059 0.082 0.000 0.890 82 L HN 0.340 nan 8.230 nan 0.000 0.435 83 G N -1.593 107.121 108.800 -0.144 0.000 2.484 83 G HA2 -0.322 3.638 3.960 0.000 0.000 0.215 83 G HA3 -0.322 3.638 3.960 0.000 0.000 0.215 83 G C 1.199 176.034 174.900 -0.109 0.000 1.219 83 G CA 0.926 45.941 45.100 -0.141 0.000 0.791 83 G HN 0.371 nan 8.290 nan 0.000 0.550 84 Y N 0.570 120.718 120.300 -0.255 0.000 2.029 84 Y HA -0.249 4.301 4.550 0.000 0.000 0.269 84 Y C 2.685 178.307 175.900 -0.462 0.000 1.201 84 Y CA 1.252 59.073 58.100 -0.466 0.000 1.115 84 Y CB -1.335 36.616 38.460 -0.848 0.000 0.945 84 Y HN 0.342 nan 8.280 nan 0.000 0.497 85 Y N -0.974 119.355 120.300 0.049 0.000 2.516 85 Y HA -0.026 4.524 4.550 0.000 0.000 0.291 85 Y C 1.271 177.186 175.900 0.026 0.000 1.131 85 Y CA 0.756 58.869 58.100 0.022 0.000 1.281 85 Y CB -0.592 37.863 38.460 -0.009 0.000 1.013 85 Y HN 0.253 nan 8.280 nan 0.000 0.554 86 N N 1.313 120.085 118.700 0.120 0.000 2.753 86 N HA -0.217 4.523 4.740 0.000 0.000 0.252 86 N C -0.851 174.725 175.510 0.109 0.000 1.071 86 N CA -0.076 53.025 53.050 0.085 0.000 0.690 86 N CB -0.790 37.735 38.487 0.064 0.000 0.906 86 N HN 0.488 nan 8.380 nan 0.000 0.552 87 Q N 0.428 120.303 119.800 0.125 0.000 2.235 87 Q HA 0.366 4.706 4.340 0.000 0.000 0.256 87 Q C -0.187 175.889 176.000 0.126 0.000 0.951 87 Q CA -0.479 55.412 55.803 0.146 0.000 0.890 87 Q CB 1.772 30.624 28.738 0.190 0.000 1.279 87 Q HN 0.302 nan 8.270 nan 0.000 0.444 88 S N 1.564 117.336 115.700 0.121 0.000 2.474 88 S HA 0.156 4.626 4.470 0.000 0.000 0.276 88 S C -0.799 173.860 174.600 0.098 0.000 1.227 88 S CA -0.772 57.481 58.200 0.087 0.000 1.050 88 S CB 0.178 63.413 63.200 0.058 0.000 0.939 88 S HN 0.326 nan 8.310 nan 0.000 0.490 89 K N 4.221 124.665 120.400 0.075 0.000 2.315 89 K HA 0.362 4.682 4.320 0.000 0.000 0.281 89 K C 1.084 177.693 176.600 0.015 0.000 1.086 89 K CA 0.412 56.732 56.287 0.055 0.000 1.042 89 K CB -0.106 32.419 32.500 0.041 0.000 0.949 89 K HN 0.692 nan 8.250 nan 0.000 0.450 90 G N 1.408 110.195 108.800 -0.022 0.000 3.824 90 G HA2 0.192 4.152 3.960 0.000 0.000 0.198 90 G HA3 0.192 4.152 3.960 0.000 0.000 0.198 90 G C 0.325 175.167 174.900 -0.096 0.000 1.400 90 G CA 0.054 45.128 45.100 -0.043 0.000 0.912 90 G HN 0.696 nan 8.290 nan 0.000 0.638 91 G N 0.433 109.132 108.800 -0.168 0.000 2.557 91 G HA2 0.493 4.453 3.960 0.000 0.000 0.302 91 G HA3 0.493 4.453 3.960 0.000 0.000 0.302 91 G C -0.168 174.492 174.900 -0.400 0.000 1.311 91 G CA 0.175 45.139 45.100 -0.228 0.000 1.030 91 G HN 0.399 nan 8.290 nan 0.000 0.509 92 S N -0.554 114.951 115.700 -0.326 0.000 2.593 92 S HA 0.466 4.936 4.470 0.000 0.000 0.269 92 S C -0.608 173.708 174.600 -0.473 0.000 1.334 92 S CA -0.116 57.900 58.200 -0.306 0.000 1.015 92 S CB 0.525 63.635 63.200 -0.150 0.000 0.912 92 S HN 0.519 nan 8.310 nan 0.000 0.541 93 H N 0.464 119.474 119.070 -0.101 0.000 2.954 93 H HA 0.436 4.992 4.556 0.000 0.000 0.361 93 H C -0.914 174.297 175.328 -0.194 0.000 1.122 93 H CA -0.595 55.332 56.048 -0.201 0.000 1.217 93 H CB 1.542 31.236 29.762 -0.114 0.000 1.776 93 H HN 0.531 nan 8.280 nan 0.000 0.533 94 T N 3.317 117.766 114.554 -0.175 0.000 2.812 94 T HA 0.578 4.928 4.350 0.000 0.000 0.282 94 T C 0.451 175.080 174.700 -0.118 0.000 0.990 94 T CA -0.578 61.448 62.100 -0.124 0.000 0.960 94 T CB 1.055 69.851 68.868 -0.121 0.000 0.948 94 T HN 0.316 nan 8.240 nan 0.000 0.438 95 I N 3.002 123.564 120.570 -0.014 0.000 2.389 95 I HA 0.368 4.539 4.170 0.000 0.000 0.288 95 I C 0.007 176.080 176.117 -0.074 0.000 0.999 95 I CA -0.602 60.726 61.300 0.047 0.000 1.129 95 I CB 1.713 39.813 38.000 0.168 0.000 1.288 95 I HN 0.505 nan 8.210 nan 0.000 0.444 96 Q N 4.685 124.467 119.800 -0.029 0.000 2.445 96 Q HA 0.875 5.215 4.340 0.000 0.000 0.281 96 Q C -1.455 174.494 176.000 -0.086 0.000 1.101 96 Q CA -1.032 54.737 55.803 -0.057 0.000 0.833 96 Q CB 3.533 32.269 28.738 -0.003 0.000 1.416 96 Q HN 0.361 nan 8.270 nan 0.000 0.451 97 V N 1.215 121.081 119.914 -0.080 0.000 2.966 97 V HA 0.409 4.529 4.120 0.000 0.000 0.288 97 V C -1.519 174.560 176.094 -0.026 0.000 1.380 97 V CA -0.592 61.647 62.300 -0.102 0.000 0.966 97 V CB 2.064 33.778 31.823 -0.180 0.000 1.115 97 V HN 0.602 nan 8.190 nan 0.000 0.436 98 I N 2.948 123.515 120.570 -0.006 0.000 2.465 98 I HA 0.755 4.925 4.170 0.000 0.000 0.291 98 I C -0.157 176.074 176.117 0.191 0.000 1.014 98 I CA -0.416 60.862 61.300 -0.036 0.000 1.093 98 I CB 2.110 39.908 38.000 -0.336 0.000 1.267 98 I HN 0.652 nan 8.210 nan 0.000 0.431 99 S N 4.253 120.132 115.700 0.298 0.000 2.568 99 S HA 1.014 5.484 4.470 0.000 0.000 0.293 99 S C -0.485 174.313 174.600 0.330 0.000 1.089 99 S CA -0.027 58.379 58.200 0.343 0.000 0.945 99 S CB 2.224 65.600 63.200 0.294 0.000 1.077 99 S HN 1.199 nan 8.310 nan 0.000 0.485 100 G N 0.218 109.093 108.800 0.125 0.000 2.356 100 G HA2 0.402 4.362 3.960 0.000 0.000 0.300 100 G HA3 0.402 4.362 3.960 0.000 0.000 0.300 100 G C -0.847 173.712 174.900 -0.567 0.000 1.331 100 G CA -0.110 44.943 45.100 -0.078 0.000 0.905 100 G HN 2.060 nan 8.290 nan 0.000 0.587 101 C N -0.899 118.194 119.300 -0.344 0.000 2.609 101 C HA 0.885 5.345 4.460 0.000 0.000 0.313 101 C C -0.512 174.407 174.990 -0.118 0.000 1.175 101 C CA -0.898 57.941 59.018 -0.299 0.000 1.434 101 C CB 1.409 29.063 27.740 -0.144 0.000 2.005 101 C HN 0.887 nan 8.230 nan 0.000 0.471 102 E N 1.966 122.139 120.200 -0.044 0.000 2.156 102 E HA 0.475 4.825 4.350 0.000 0.000 0.279 102 E C -0.120 176.518 176.600 0.063 0.000 0.965 102 E CA -0.446 56.009 56.400 0.092 0.000 0.789 102 E CB 2.079 31.883 29.700 0.174 0.000 1.098 102 E HN 0.811 nan 8.360 nan 0.000 0.397 103 V N 1.142 121.104 119.914 0.080 0.000 2.432 103 V HA 0.486 4.606 4.120 0.000 0.000 0.271 103 V C 0.742 176.838 176.094 0.005 0.000 1.046 103 V CA -0.694 61.626 62.300 0.033 0.000 0.945 103 V CB 0.731 32.573 31.823 0.031 0.000 0.992 103 V HN 0.678 nan 8.190 nan 0.000 0.471 104 G N 3.794 112.589 108.800 -0.008 0.000 2.690 104 G HA2 0.204 4.164 3.960 0.000 0.000 0.239 104 G HA3 0.204 4.164 3.960 0.000 0.000 0.239 104 G C 0.768 175.635 174.900 -0.055 0.000 1.233 104 G CA 0.044 45.132 45.100 -0.020 0.000 0.847 104 G HN 1.111 nan 8.290 nan 0.000 0.588 105 S N 0.116 115.784 115.700 -0.053 0.000 2.795 105 S HA -0.011 4.460 4.470 0.000 0.000 0.236 105 S C 0.938 175.493 174.600 -0.075 0.000 0.973 105 S CA 0.986 59.142 58.200 -0.072 0.000 0.982 105 S CB -0.220 62.950 63.200 -0.050 0.000 0.786 105 S HN 0.842 nan 8.310 nan 0.000 0.538 106 D N -1.717 118.640 120.400 -0.072 0.000 2.337 106 D HA 0.136 4.776 4.640 0.000 0.000 0.349 106 D C 0.872 177.133 176.300 -0.064 0.000 1.123 106 D CA 0.534 54.496 54.000 -0.063 0.000 0.887 106 D CB -0.102 40.670 40.800 -0.047 0.000 1.396 106 D HN 0.394 nan 8.370 nan 0.000 0.510 107 G N 1.798 110.558 108.800 -0.067 0.000 2.155 107 G HA2 -0.161 3.799 3.960 0.000 0.000 0.135 107 G HA3 -0.161 3.799 3.960 0.000 0.000 0.135 107 G C 0.135 175.006 174.900 -0.049 0.000 1.023 107 G CA 0.115 45.179 45.100 -0.060 0.000 0.688 107 G HN 0.728 nan 8.290 nan 0.000 0.499 108 R N -1.703 118.772 120.500 -0.041 0.000 3.278 108 R HA 0.818 5.158 4.340 0.000 0.000 0.256 108 R C -1.041 175.243 176.300 -0.027 0.000 1.230 108 R CA -1.069 55.009 56.100 -0.037 0.000 1.006 108 R CB 0.677 30.955 30.300 -0.038 0.000 1.440 108 R HN 0.478 nan 8.270 nan 0.000 0.449 109 L N 2.113 123.321 121.223 -0.025 0.000 2.270 109 L HA 0.272 4.612 4.340 0.000 0.000 0.286 109 L C -0.148 176.719 176.870 -0.005 0.000 1.059 109 L CA -0.527 54.302 54.840 -0.018 0.000 0.839 109 L CB 1.054 43.097 42.059 -0.027 0.000 1.221 109 L HN 0.572 nan 8.230 nan 0.000 0.431 110 L N 3.820 125.049 121.223 0.010 0.000 2.554 110 L HA 0.364 4.704 4.340 0.000 0.000 0.225 110 L C 0.474 177.375 176.870 0.051 0.000 1.104 110 L CA 0.571 55.425 54.840 0.024 0.000 0.866 110 L CB -0.711 41.361 42.059 0.020 0.000 1.047 110 L HN 0.572 nan 8.230 nan 0.000 0.468 111 R N -0.938 119.601 120.500 0.064 0.000 2.698 111 R HA 0.703 5.043 4.340 0.000 0.000 0.275 111 R C -0.585 175.745 176.300 0.050 0.000 1.001 111 R CA -0.420 55.755 56.100 0.125 0.000 0.896 111 R CB 2.150 32.608 30.300 0.263 0.000 1.218 111 R HN -0.015 nan 8.270 nan 0.000 0.462 112 G N 2.164 111.032 108.800 0.114 0.000 2.740 112 G HA2 0.609 4.569 3.960 0.000 0.000 0.296 112 G HA3 0.609 4.569 3.960 0.000 0.000 0.296 112 G C -1.739 173.283 174.900 0.204 0.000 1.439 112 G CA -0.406 44.699 45.100 0.008 0.000 1.066 112 G HN 0.350 nan 8.290 nan 0.000 0.527 113 Y N -0.290 120.081 120.300 0.119 0.000 2.605 113 Y HA 0.855 5.405 4.550 0.000 0.000 0.343 113 Y C -0.174 175.851 175.900 0.208 0.000 1.036 113 Y CA -2.042 56.144 58.100 0.143 0.000 1.065 113 Y CB 2.509 41.045 38.460 0.125 0.000 1.288 113 Y HN 0.494 nan 8.280 nan 0.000 0.481 114 Q N 1.304 121.367 119.800 0.437 0.000 2.821 114 Q HA 0.373 4.714 4.340 0.000 0.000 0.217 114 Q C -2.140 174.146 176.000 0.478 0.000 0.775 114 Q CA -0.330 55.757 55.803 0.473 0.000 0.930 114 Q CB 1.127 30.214 28.738 0.582 0.000 1.511 114 Q HN 0.747 nan 8.270 nan 0.000 0.457 115 Q N 1.631 121.658 119.800 0.378 0.000 2.306 115 Q HA 0.705 5.045 4.340 0.000 0.000 0.265 115 Q C -1.405 174.818 176.000 0.371 0.000 1.022 115 Q CA -0.393 55.610 55.803 0.333 0.000 0.853 115 Q CB 2.017 30.859 28.738 0.174 0.000 1.327 115 Q HN 0.509 nan 8.270 nan 0.000 0.449 116 Y N 0.013 120.452 120.300 0.233 0.000 2.421 116 Y HA 0.766 5.316 4.550 0.000 0.000 0.339 116 Y C -0.844 175.239 175.900 0.305 0.000 0.996 116 Y CA -0.796 57.481 58.100 0.295 0.000 1.046 116 Y CB 2.274 40.961 38.460 0.377 0.000 1.226 116 Y HN 0.698 nan 8.280 nan 0.000 0.445 117 A N 3.343 126.402 122.820 0.398 0.000 2.437 117 A HA 0.588 4.908 4.320 0.000 0.000 0.293 117 A C -2.505 175.246 177.584 0.278 0.000 1.038 117 A CA -0.622 51.609 52.037 0.324 0.000 0.708 117 A CB 0.761 19.871 19.000 0.184 0.000 1.251 117 A HN 0.674 nan 8.150 nan 0.000 0.409 118 Y N 2.241 122.598 120.300 0.094 0.000 2.328 118 Y HA 0.486 5.036 4.550 0.000 0.000 0.333 118 Y C -0.162 175.693 175.900 -0.075 0.000 0.958 118 Y CA -0.083 57.998 58.100 -0.033 0.000 1.167 118 Y CB 1.038 39.398 38.460 -0.167 0.000 1.151 118 Y HN 0.852 nan 8.280 nan 0.000 0.470 119 D N 4.813 124.961 120.400 -0.420 0.000 3.133 119 D HA -0.142 4.498 4.640 0.000 0.000 0.239 119 D C 0.461 176.674 176.300 -0.146 0.000 1.136 119 D CA 1.635 55.409 54.000 -0.377 0.000 0.898 119 D CB -0.964 39.495 40.800 -0.568 0.000 0.959 119 D HN 1.219 nan 8.370 nan 0.000 0.415 120 G N 0.733 109.492 108.800 -0.069 0.000 2.318 120 G HA2 -0.008 3.952 3.960 0.000 0.000 0.218 120 G HA3 -0.008 3.952 3.960 0.000 0.000 0.218 120 G C 0.305 175.210 174.900 0.007 0.000 0.329 120 G CA 0.560 45.651 45.100 -0.015 0.000 1.034 120 G HN 1.164 nan 8.290 nan 0.000 0.438 121 C N 2.330 121.658 119.300 0.048 0.000 2.675 121 C HA 0.052 4.513 4.460 0.000 0.000 0.381 121 C C -0.320 174.748 174.990 0.130 0.000 1.035 121 C CA -1.370 57.690 59.018 0.071 0.000 0.998 121 C CB 0.481 28.256 27.740 0.060 0.000 1.417 121 C HN 0.877 nan 8.230 nan 0.000 0.601 122 D N 1.607 122.084 120.400 0.127 0.000 2.424 122 D HA 0.197 4.837 4.640 0.000 0.000 0.244 122 D C -0.001 176.441 176.300 0.238 0.000 1.134 122 D CA 0.210 54.310 54.000 0.167 0.000 0.881 122 D CB 1.261 42.131 40.800 0.116 0.000 1.191 122 D HN 0.654 nan 8.370 nan 0.000 0.445 123 Y N 2.240 122.624 120.300 0.140 0.000 2.763 123 Y HA 0.267 4.817 4.550 0.000 0.000 0.230 123 Y C 0.108 176.049 175.900 0.069 0.000 1.030 123 Y CA 0.131 58.306 58.100 0.126 0.000 1.462 123 Y CB 0.104 38.678 38.460 0.190 0.000 1.299 123 Y HN 0.320 nan 8.280 nan 0.000 0.491 124 I N 0.933 121.394 120.570 -0.181 0.000 2.750 124 I HA 0.691 4.861 4.170 0.000 0.000 0.308 124 I C -1.004 175.190 176.117 0.127 0.000 1.016 124 I CA -0.766 60.401 61.300 -0.221 0.000 1.098 124 I CB 1.845 39.551 38.000 -0.489 0.000 1.279 124 I HN 0.369 nan 8.210 nan 0.000 0.454 125 A N 5.314 128.249 122.820 0.191 0.000 2.549 125 A HA 0.698 5.018 4.320 0.000 0.000 0.297 125 A C -1.860 176.029 177.584 0.508 0.000 1.061 125 A CA -0.562 51.663 52.037 0.314 0.000 0.690 125 A CB 1.309 20.428 19.000 0.198 0.000 1.287 125 A HN 0.670 nan 8.150 nan 0.000 0.402 126 L N 1.390 122.931 121.223 0.530 0.000 2.265 126 L HA 0.549 4.889 4.340 0.000 0.000 0.288 126 L C -0.851 176.100 176.870 0.135 0.000 1.058 126 L CA -0.250 54.799 54.840 0.349 0.000 0.809 126 L CB 0.537 42.673 42.059 0.130 0.000 1.179 126 L HN 0.596 nan 8.230 nan 0.000 0.429 127 N N 3.707 122.435 118.700 0.046 0.000 2.437 127 N HA 0.172 4.912 4.740 0.000 0.000 0.243 127 N C 0.664 176.162 175.510 -0.020 0.000 1.041 127 N CA -0.397 52.672 53.050 0.030 0.000 0.940 127 N CB 1.039 39.547 38.487 0.034 0.000 1.133 127 N HN 0.714 nan 8.380 nan 0.000 0.506 128 E N 2.055 122.264 120.200 0.014 0.000 2.982 128 E HA -0.411 3.939 4.350 0.000 0.000 0.237 128 E C -0.159 176.427 176.600 -0.024 0.000 1.022 128 E CA 2.197 58.606 56.400 0.014 0.000 1.753 128 E CB -0.625 29.096 29.700 0.035 0.000 1.633 128 E HN 0.843 nan 8.360 nan 0.000 0.393 129 D N 1.239 121.618 120.400 -0.036 0.000 2.738 129 D HA -0.110 4.530 4.640 0.000 0.000 0.226 129 D C 0.204 176.444 176.300 -0.099 0.000 1.070 129 D CA 0.244 54.213 54.000 -0.052 0.000 1.153 129 D CB -0.920 39.856 40.800 -0.040 0.000 1.141 129 D HN 0.394 nan 8.370 nan 0.000 0.459 130 L N -0.120 121.038 121.223 -0.109 0.000 7.983 130 L HA -0.185 4.155 4.340 0.000 0.000 0.293 130 L C 1.403 178.116 176.870 -0.262 0.000 1.795 130 L CA 0.527 55.259 54.840 -0.181 0.000 0.491 130 L CB -1.105 40.875 42.059 -0.131 0.000 1.398 130 L HN 0.208 nan 8.230 nan 0.000 0.216 131 K N -1.708 118.506 120.400 -0.310 0.000 2.706 131 K HA 0.099 4.419 4.320 0.000 0.000 0.179 131 K C 0.583 176.967 176.600 -0.359 0.000 1.768 131 K CA 0.141 56.234 56.287 -0.323 0.000 1.281 131 K CB 0.685 33.086 32.500 -0.165 0.000 1.819 131 K HN 0.159 nan 8.250 nan 0.000 0.602 132 T N 0.447 114.857 114.554 -0.240 0.000 2.882 132 T HA 0.461 4.811 4.350 0.000 0.000 0.287 132 T C -1.217 173.408 174.700 -0.124 0.000 0.992 132 T CA -0.314 61.706 62.100 -0.133 0.000 1.076 132 T CB 0.321 69.179 68.868 -0.017 0.000 0.961 132 T HN 0.174 nan 8.240 nan 0.000 0.490 133 W N 1.337 122.657 121.300 0.033 0.000 2.647 133 W HA 0.550 5.210 4.660 0.000 0.000 0.353 133 W C -0.047 176.475 176.519 0.004 0.000 1.080 133 W CA -0.896 56.471 57.345 0.037 0.000 1.208 133 W CB 1.731 31.222 29.460 0.053 0.000 1.396 133 W HN 0.362 nan 8.180 nan 0.000 0.573 134 T N 1.783 116.494 114.554 0.263 0.000 2.879 134 T HA 0.516 4.866 4.350 0.000 0.000 0.290 134 T C -0.572 174.125 174.700 -0.006 0.000 0.993 134 T CA -0.584 61.577 62.100 0.102 0.000 0.975 134 T CB 1.192 70.109 68.868 0.082 0.000 0.981 134 T HN 0.481 nan 8.240 nan 0.000 0.439 135 A N 2.334 125.109 122.820 -0.075 0.000 2.350 135 A HA 0.690 5.010 4.320 0.000 0.000 0.293 135 A C 1.355 178.870 177.584 -0.114 0.000 1.231 135 A CA -0.228 51.699 52.037 -0.185 0.000 0.883 135 A CB -0.014 18.852 19.000 -0.223 0.000 1.133 135 A HN 1.030 nan 8.150 nan 0.000 0.533 136 A N 2.681 125.427 122.820 -0.123 0.000 1.825 136 A HA 0.032 4.352 4.320 0.000 0.000 0.214 136 A C 1.136 178.722 177.584 0.004 0.000 1.206 136 A CA 1.524 53.547 52.037 -0.024 0.000 0.609 136 A CB -0.382 18.636 19.000 0.029 0.000 0.851 136 A HN 0.863 nan 8.150 nan 0.000 0.445 137 D N -2.373 118.046 120.400 0.031 0.000 2.440 137 D HA 0.254 4.894 4.640 0.000 0.000 0.258 137 D C 0.955 177.264 176.300 0.016 0.000 1.092 137 D CA -0.343 53.702 54.000 0.075 0.000 1.016 137 D CB 1.130 42.045 40.800 0.192 0.000 1.141 137 D HN 0.059 nan 8.370 nan 0.000 0.552 138 M N 1.271 120.889 119.600 0.031 0.000 2.254 138 M HA -0.242 4.239 4.480 0.000 0.000 0.252 138 M C 1.283 177.532 176.300 -0.085 0.000 1.094 138 M CA 2.389 57.683 55.300 -0.010 0.000 1.053 138 M CB -0.389 32.228 32.600 0.028 0.000 1.371 138 M HN 0.581 nan 8.290 nan 0.000 0.405 139 A N -2.183 120.583 122.820 -0.090 0.000 2.469 139 A HA 0.685 5.005 4.320 0.000 0.000 0.245 139 A C 1.772 179.213 177.584 -0.239 0.000 1.221 139 A CA 0.414 52.286 52.037 -0.276 0.000 0.946 139 A CB -0.461 18.268 19.000 -0.452 0.000 1.049 139 A HN 0.485 nan 8.150 nan 0.000 0.529 140 A N -0.480 122.231 122.820 -0.183 0.000 2.132 140 A HA 0.263 4.583 4.320 0.000 0.000 0.213 140 A C 1.717 178.977 177.584 -0.539 0.000 1.154 140 A CA 0.702 52.392 52.037 -0.577 0.000 0.753 140 A CB -0.345 18.226 19.000 -0.716 0.000 0.826 140 A HN 0.379 nan 8.150 nan 0.000 0.469 141 L N -0.550 120.434 121.223 -0.399 0.000 2.201 141 L HA -0.134 4.206 4.340 0.000 0.000 0.212 141 L C 2.082 178.605 176.870 -0.579 0.000 1.105 141 L CA 0.825 55.395 54.840 -0.449 0.000 0.775 141 L CB -0.341 41.576 42.059 -0.238 0.000 0.913 141 L HN 0.309 nan 8.230 nan 0.000 0.440 142 I N -0.704 119.577 120.570 -0.483 0.000 2.090 142 I HA -0.304 3.866 4.170 0.000 0.000 0.236 142 I C 2.575 178.428 176.117 -0.439 0.000 1.064 142 I CA 2.148 63.168 61.300 -0.467 0.000 1.324 142 I CB -1.261 36.316 38.000 -0.706 0.000 1.044 142 I HN 0.321 nan 8.210 nan 0.000 0.399 143 T N -0.508 113.735 114.554 -0.518 0.000 2.778 143 T HA -0.315 4.035 4.350 0.000 0.000 0.269 143 T C 1.900 176.349 174.700 -0.418 0.000 1.050 143 T CA 1.673 63.452 62.100 -0.536 0.000 1.137 143 T CB -0.517 67.769 68.868 -0.969 0.000 0.860 143 T HN 0.318 nan 8.240 nan 0.000 0.468 144 K N 1.048 121.153 120.400 -0.492 0.000 2.000 144 K HA -0.238 4.082 4.320 0.000 0.000 0.218 144 K C 1.778 178.285 176.600 -0.154 0.000 1.053 144 K CA 1.924 57.987 56.287 -0.373 0.000 0.946 144 K CB -0.380 31.839 32.500 -0.469 0.000 0.723 144 K HN 0.518 nan 8.250 nan 0.000 0.446 145 H N -0.086 118.956 119.070 -0.046 0.000 2.606 145 H HA -0.007 4.549 4.556 0.000 0.000 0.283 145 H C 1.357 176.691 175.328 0.011 0.000 1.084 145 H CA 0.793 56.836 56.048 -0.009 0.000 1.191 145 H CB 0.168 29.910 29.762 -0.034 0.000 1.289 145 H HN 0.379 nan 8.280 nan 0.000 0.628 146 K N -0.745 119.723 120.400 0.113 0.000 2.770 146 K HA -0.041 4.279 4.320 0.000 0.000 0.195 146 K C 1.142 177.878 176.600 0.227 0.000 1.515 146 K CA -0.241 56.125 56.287 0.132 0.000 1.199 146 K CB -0.123 32.428 32.500 0.084 0.000 1.681 146 K HN 0.021 nan 8.250 nan 0.000 0.586 147 W N 3.934 125.164 121.300 -0.116 0.000 2.388 147 W HA -0.086 4.575 4.660 0.000 0.000 0.294 147 W C 2.047 178.595 176.519 0.048 0.000 1.212 147 W CA 1.961 59.221 57.345 -0.141 0.000 1.271 147 W CB -0.182 29.013 29.460 -0.440 0.000 1.126 147 W HN 0.449 nan 8.180 nan 0.000 0.535 148 E N -0.751 119.619 120.200 0.283 0.000 2.072 148 E HA -0.228 4.122 4.350 0.000 0.000 0.190 148 E C 1.915 178.619 176.600 0.173 0.000 0.982 148 E CA 1.085 57.657 56.400 0.287 0.000 0.803 148 E CB -1.011 28.870 29.700 0.302 0.000 0.755 148 E HN 0.266 nan 8.360 nan 0.000 0.453 149 Q N 0.652 120.541 119.800 0.148 0.000 2.012 149 Q HA -0.258 4.082 4.340 0.000 0.000 0.211 149 Q C 2.349 178.396 176.000 0.079 0.000 1.009 149 Q CA 2.492 58.357 55.803 0.103 0.000 0.866 149 Q CB -0.317 28.476 28.738 0.091 0.000 0.945 149 Q HN 0.489 nan 8.270 nan 0.000 0.414 150 A N -1.111 121.754 122.820 0.075 0.000 1.898 150 A HA 0.104 4.424 4.320 0.000 0.000 0.214 150 A C 1.562 179.161 177.584 0.025 0.000 1.183 150 A CA 1.747 53.810 52.037 0.044 0.000 0.622 150 A CB -0.047 18.977 19.000 0.040 0.000 0.824 150 A HN 0.602 nan 8.150 nan 0.000 0.444 151 G N -1.593 107.217 108.800 0.017 0.000 2.407 151 G HA2 -0.064 3.896 3.960 0.000 0.000 0.210 151 G HA3 -0.064 3.896 3.960 0.000 0.000 0.210 151 G C 0.261 175.141 174.900 -0.034 0.000 1.015 151 G CA 0.505 45.606 45.100 0.002 0.000 0.807 151 G HN 0.316 nan 8.290 nan 0.000 0.539 152 E N -0.010 120.131 120.200 -0.099 0.000 2.511 152 E HA 0.434 4.784 4.350 0.000 0.000 0.196 152 E C 2.337 178.912 176.600 -0.042 0.000 1.066 152 E CA 1.216 57.463 56.400 -0.256 0.000 0.871 152 E CB 0.095 29.347 29.700 -0.747 0.000 0.863 152 E HN 0.589 nan 8.360 nan 0.000 0.520 153 A N -0.071 122.837 122.820 0.147 0.000 1.942 153 A HA 0.040 4.360 4.320 0.000 0.000 0.209 153 A C 1.886 179.408 177.584 -0.104 0.000 1.214 153 A CA 0.519 52.621 52.037 0.109 0.000 0.686 153 A CB 0.050 19.103 19.000 0.088 0.000 0.871 153 A HN 0.097 nan 8.150 nan 0.000 0.460 154 E N -0.612 119.561 120.200 -0.045 0.000 2.170 154 E HA 0.034 4.384 4.350 0.000 0.000 0.191 154 E C 2.032 178.616 176.600 -0.026 0.000 0.981 154 E CA 0.448 56.820 56.400 -0.047 0.000 0.830 154 E CB 0.085 29.772 29.700 -0.023 0.000 0.775 154 E HN 0.392 nan 8.360 nan 0.000 0.470 155 R N -0.135 120.355 120.500 -0.016 0.000 2.236 155 R HA 0.114 4.454 4.340 0.000 0.000 0.208 155 R C 2.013 178.327 176.300 0.023 0.000 1.036 155 R CA 0.272 56.371 56.100 -0.002 0.000 1.001 155 R CB -0.006 30.287 30.300 -0.011 0.000 0.896 155 R HN 0.199 nan 8.270 nan 0.000 0.464 156 L N 0.242 121.476 121.223 0.018 0.000 2.044 156 L HA -0.154 4.186 4.340 0.000 0.000 0.205 156 L C 1.881 178.791 176.870 0.067 0.000 1.075 156 L CA 1.346 56.226 54.840 0.067 0.000 0.747 156 L CB -0.167 41.929 42.059 0.062 0.000 0.903 156 L HN 0.200 nan 8.230 nan 0.000 0.435 157 R N -0.009 120.486 120.500 -0.008 0.000 2.191 157 R HA -0.305 4.035 4.340 0.000 0.000 0.248 157 R C 2.208 178.508 176.300 0.000 0.000 1.127 157 R CA 1.863 57.948 56.100 -0.024 0.000 0.943 157 R CB -1.104 29.166 30.300 -0.050 0.000 0.891 157 R HN 0.481 nan 8.270 nan 0.000 0.439 158 A N 1.043 123.871 122.820 0.014 0.000 1.884 158 A HA -0.287 4.034 4.320 0.000 0.000 0.219 158 A C 2.111 179.722 177.584 0.045 0.000 1.197 158 A CA 1.863 53.915 52.037 0.025 0.000 0.637 158 A CB -1.061 17.962 19.000 0.039 0.000 0.827 158 A HN 0.564 nan 8.150 nan 0.000 0.450 159 Y N 0.950 121.252 120.300 0.004 0.000 2.114 159 Y HA -0.246 4.304 4.550 0.000 0.000 0.282 159 Y C 1.880 177.793 175.900 0.021 0.000 1.165 159 Y CA 2.102 60.213 58.100 0.017 0.000 1.148 159 Y CB -0.437 38.033 38.460 0.017 0.000 0.972 159 Y HN 0.283 nan 8.280 nan 0.000 0.504 160 L N -0.086 121.085 121.223 -0.086 0.000 1.950 160 L HA -0.167 4.173 4.340 0.000 0.000 0.210 160 L C 2.304 179.072 176.870 -0.171 0.000 1.079 160 L CA 1.906 56.644 54.840 -0.170 0.000 0.754 160 L CB -1.041 40.996 42.059 -0.036 0.000 0.889 160 L HN 0.034 nan 8.230 nan 0.000 0.433 161 E N 0.555 120.699 120.200 -0.093 0.000 2.331 161 E HA -0.113 4.237 4.350 0.000 0.000 0.199 161 E C 1.693 178.244 176.600 -0.083 0.000 1.008 161 E CA 0.770 57.124 56.400 -0.076 0.000 0.843 161 E CB -0.205 29.465 29.700 -0.049 0.000 0.761 161 E HN 0.612 nan 8.360 nan 0.000 0.507 162 G N 0.399 109.141 108.800 -0.096 0.000 2.992 162 G HA2 -0.093 3.867 3.960 0.000 0.000 0.195 162 G HA3 -0.093 3.867 3.960 0.000 0.000 0.195 162 G C 1.311 176.152 174.900 -0.098 0.000 2.032 162 G CA 0.463 45.518 45.100 -0.074 0.000 0.831 162 G HN 0.047 nan 8.290 nan 0.000 0.647 163 T N 0.294 114.798 114.554 -0.083 0.000 2.620 163 T HA -0.289 4.061 4.350 0.000 0.000 0.267 163 T C 2.255 176.897 174.700 -0.097 0.000 1.044 163 T CA 1.721 63.817 62.100 -0.007 0.000 1.161 163 T CB -0.834 68.070 68.868 0.060 0.000 0.862 163 T HN 0.348 nan 8.240 nan 0.000 0.438 164 C N 0.792 119.787 119.300 -0.509 0.000 2.401 164 C HA -0.032 4.428 4.460 0.000 0.000 0.286 164 C C 2.680 177.605 174.990 -0.109 0.000 1.332 164 C CA 0.637 59.391 59.018 -0.440 0.000 1.795 164 C CB -1.317 25.993 27.740 -0.717 0.000 1.922 164 C HN 0.403 nan 8.230 nan 0.000 0.520 165 V N -0.333 119.517 119.914 -0.107 0.000 2.484 165 V HA 0.001 4.121 4.120 0.000 0.000 0.236 165 V C 2.386 178.441 176.094 -0.065 0.000 1.062 165 V CA 1.625 63.890 62.300 -0.058 0.000 1.081 165 V CB -0.820 30.960 31.823 -0.071 0.000 0.751 165 V HN 0.385 nan 8.190 nan 0.000 0.484 166 E N 0.163 120.307 120.200 -0.094 0.000 2.068 166 E HA -0.311 4.039 4.350 0.000 0.000 0.207 166 E C 1.868 178.298 176.600 -0.284 0.000 1.032 166 E CA 2.592 58.889 56.400 -0.173 0.000 0.839 166 E CB -0.637 28.973 29.700 -0.149 0.000 0.758 166 E HN 0.571 nan 8.360 nan 0.000 0.457 167 W N 0.203 121.392 121.300 -0.185 0.000 2.353 167 W HA -0.155 4.506 4.660 0.000 0.000 0.319 167 W C 2.428 178.666 176.519 -0.470 0.000 1.207 167 W CA 1.666 58.834 57.345 -0.294 0.000 1.291 167 W CB -0.934 28.426 29.460 -0.168 0.000 1.159 167 W HN 0.304 nan 8.180 nan 0.000 0.478 168 L N 1.698 122.952 121.223 0.051 0.000 2.123 168 L HA -0.293 4.047 4.340 0.000 0.000 0.217 168 L C 2.299 179.185 176.870 0.026 0.000 1.081 168 L CA 2.670 57.611 54.840 0.170 0.000 0.772 168 L CB -1.018 41.165 42.059 0.207 0.000 0.890 168 L HN 0.167 nan 8.230 nan 0.000 0.437 169 R N -0.887 119.550 120.500 -0.104 0.000 2.153 169 R HA -0.057 4.283 4.340 0.000 0.000 0.218 169 R C 2.368 178.565 176.300 -0.173 0.000 1.072 169 R CA 0.766 56.804 56.100 -0.103 0.000 0.990 169 R CB -0.267 29.971 30.300 -0.103 0.000 0.889 169 R HN 0.381 nan 8.270 nan 0.000 0.452 170 R N -0.339 119.953 120.500 -0.346 0.000 2.083 170 R HA -0.179 4.162 4.340 0.000 0.000 0.237 170 R C 1.901 178.140 176.300 -0.101 0.000 1.137 170 R CA 2.048 57.951 56.100 -0.328 0.000 0.951 170 R CB -0.446 29.517 30.300 -0.562 0.000 0.851 170 R HN 0.292 nan 8.270 nan 0.000 0.434 171 Y N 0.535 120.864 120.300 0.049 0.000 2.114 171 Y HA -0.133 4.417 4.550 0.000 0.000 0.284 171 Y C 1.319 177.045 175.900 -0.291 0.000 1.143 171 Y CA 0.464 58.568 58.100 0.006 0.000 1.135 171 Y CB -0.707 37.792 38.460 0.065 0.000 0.980 171 Y HN -0.059 nan 8.280 nan 0.000 0.499 172 L N 1.337 122.548 121.223 -0.020 0.000 2.697 172 L HA 0.070 4.410 4.340 0.000 0.000 0.239 172 L C 1.219 178.029 176.870 -0.100 0.000 1.430 172 L CA 0.891 55.670 54.840 -0.102 0.000 1.193 172 L CB -1.186 40.893 42.059 0.033 0.000 1.516 172 L HN 0.318 nan 8.230 nan 0.000 0.439 173 K N -1.341 118.971 120.400 -0.147 0.000 2.469 173 K HA 0.046 4.366 4.320 0.000 0.000 0.143 173 K C 1.060 177.603 176.600 -0.095 0.000 2.062 173 K CA -0.059 56.167 56.287 -0.102 0.000 1.292 173 K CB 0.143 32.593 32.500 -0.082 0.000 2.267 173 K HN 0.176 nan 8.250 nan 0.000 0.535 174 N N 0.468 119.119 118.700 -0.081 0.000 2.376 174 N HA 0.027 4.767 4.740 0.000 0.000 0.177 174 N C 0.794 176.265 175.510 -0.065 0.000 1.024 174 N CA 1.401 54.457 53.050 0.011 0.000 0.893 174 N CB 0.839 39.439 38.487 0.188 0.000 0.980 174 N HN 0.294 nan 8.380 nan 0.000 0.439 175 G N 0.428 108.948 108.800 -0.466 0.000 4.959 175 G HA2 0.054 4.014 3.960 0.000 0.000 0.297 175 G HA3 0.054 4.014 3.960 0.000 0.000 0.297 175 G C 0.718 175.262 174.900 -0.592 0.000 1.351 175 G CA -0.394 44.198 45.100 -0.847 0.000 1.016 175 G HN 0.039 nan 8.290 nan 0.000 0.592 176 N N 1.791 120.320 118.700 -0.285 0.000 2.030 176 N HA -0.050 4.690 4.740 0.000 0.000 0.194 176 N C 1.781 177.221 175.510 -0.116 0.000 1.074 176 N CA 1.493 54.439 53.050 -0.174 0.000 0.860 176 N CB -0.064 38.367 38.487 -0.093 0.000 1.055 176 N HN 0.227 nan 8.380 nan 0.000 0.429 177 A N -1.043 121.743 122.820 -0.056 0.000 2.990 177 A HA 0.381 4.702 4.320 0.000 0.000 0.282 177 A C -0.016 177.573 177.584 0.009 0.000 1.688 177 A CA 0.150 52.180 52.037 -0.011 0.000 1.391 177 A CB -0.538 18.468 19.000 0.010 0.000 1.112 177 A HN 0.593 nan 8.150 nan 0.000 0.588 178 T N 0.160 114.712 114.554 -0.003 0.000 3.764 178 T HA 0.064 4.414 4.350 0.000 0.000 0.300 178 T C 1.133 175.890 174.700 0.096 0.000 0.943 178 T CA -0.148 61.986 62.100 0.057 0.000 1.151 178 T CB -0.455 68.446 68.868 0.054 0.000 1.116 178 T HN 0.303 nan 8.240 nan 0.000 0.483 179 L N 3.678 124.902 121.223 0.001 0.000 2.834 179 L HA 0.331 4.671 4.340 0.000 0.000 0.252 179 L C 0.497 177.428 176.870 0.102 0.000 1.152 179 L CA 0.460 55.326 54.840 0.043 0.000 0.898 179 L CB -0.746 41.239 42.059 -0.123 0.000 1.078 179 L HN 0.388 nan 8.230 nan 0.000 0.439 180 L N -2.411 118.900 121.223 0.146 0.000 3.172 180 L HA 0.524 4.865 4.340 0.000 0.000 0.278 180 L C -1.312 175.643 176.870 0.141 0.000 0.979 180 L CA -1.109 53.804 54.840 0.123 0.000 1.017 180 L CB 1.538 43.626 42.059 0.048 0.000 1.540 180 L HN -0.060 nan 8.230 nan 0.000 0.392 181 R N 1.092 121.654 120.500 0.104 0.000 1.704 181 R HA 0.023 4.363 4.340 0.000 0.000 0.390 181 R C -0.793 175.600 176.300 0.155 0.000 1.039 181 R CA 0.815 56.984 56.100 0.115 0.000 0.516 181 R CB -1.327 29.047 30.300 0.124 0.000 2.079 181 R HN 1.097 nan 8.270 nan 0.000 0.475 182 T N 1.523 116.127 114.554 0.084 0.000 2.724 182 T HA 0.081 4.431 4.350 0.000 0.000 0.324 182 T C 0.104 174.931 174.700 0.211 0.000 1.071 182 T CA -0.180 61.977 62.100 0.095 0.000 1.061 182 T CB 0.343 69.216 68.868 0.009 0.000 0.990 182 T HN 0.357 nan 8.240 nan 0.000 0.543 183 D N 0.760 121.345 120.400 0.308 0.000 2.421 183 D HA 0.227 4.867 4.640 0.000 0.000 0.254 183 D C -0.639 175.843 176.300 0.303 0.000 1.238 183 D CA -0.265 53.918 54.000 0.305 0.000 0.919 183 D CB 1.197 42.202 40.800 0.342 0.000 1.152 183 D HN 0.359 nan 8.370 nan 0.000 0.552 184 S N 3.616 119.453 115.700 0.229 0.000 2.596 184 S HA 0.094 4.564 4.470 0.000 0.000 0.298 184 S C -2.002 172.701 174.600 0.172 0.000 1.255 184 S CA -0.606 57.710 58.200 0.195 0.000 1.083 184 S CB 0.503 63.781 63.200 0.130 0.000 0.837 184 S HN 0.387 nan 8.310 nan 0.000 0.499 185 P HA 0.335 nan 4.420 nan 0.000 0.276 185 P C -1.043 176.314 177.300 0.095 0.000 1.252 185 P CA -0.657 62.526 63.100 0.139 0.000 0.802 185 P CB 0.633 32.372 31.700 0.064 0.000 1.035 186 K N 0.699 121.153 120.400 0.090 0.000 2.376 186 K HA 0.775 5.095 4.320 0.000 0.000 0.257 186 K C -0.703 175.906 176.600 0.015 0.000 0.939 186 K CA -0.658 55.655 56.287 0.044 0.000 0.809 186 K CB 2.337 34.855 32.500 0.031 0.000 1.121 186 K HN 0.489 nan 8.250 nan 0.000 0.425 187 A N 2.131 124.951 122.820 0.000 0.000 2.486 187 A HA 0.879 5.199 4.320 0.000 0.000 0.289 187 A C -1.398 176.212 177.584 0.043 0.000 1.176 187 A CA -0.540 51.501 52.037 0.005 0.000 0.757 187 A CB 1.066 20.101 19.000 0.058 0.000 1.337 187 A HN 0.950 nan 8.150 nan 0.000 0.423 188 H N -3.049 116.107 119.070 0.144 0.000 2.917 188 H HA 0.720 5.276 4.556 0.000 0.000 0.299 188 H C -1.969 173.471 175.328 0.187 0.000 1.418 188 H CA -1.016 55.098 56.048 0.111 0.000 1.138 188 H CB 0.068 29.862 29.762 0.054 0.000 1.830 188 H HN 0.689 nan 8.280 nan 0.000 0.514 189 V N 0.627 120.703 119.914 0.270 0.000 2.960 189 V HA 0.745 4.865 4.120 0.000 0.000 0.315 189 V C -0.345 175.712 176.094 -0.062 0.000 1.087 189 V CA -0.219 62.221 62.300 0.235 0.000 0.982 189 V CB 2.086 34.087 31.823 0.297 0.000 1.039 189 V HN 1.217 nan 8.190 nan 0.000 0.437 190 T N -0.739 113.756 114.554 -0.098 0.000 3.078 190 T HA 0.320 4.671 4.350 0.000 0.000 0.328 190 T C -0.612 173.798 174.700 -0.483 0.000 0.987 190 T CA -0.466 61.463 62.100 -0.284 0.000 1.049 190 T CB 0.330 69.001 68.868 -0.328 0.000 1.011 190 T HN 0.792 nan 8.240 nan 0.000 0.463 191 H N 3.715 122.624 119.070 -0.268 0.000 2.848 191 H HA 0.217 4.773 4.556 0.000 0.000 0.341 191 H C -1.053 174.266 175.328 -0.014 0.000 1.060 191 H CA 0.648 56.580 56.048 -0.194 0.000 1.444 191 H CB 0.466 30.178 29.762 -0.084 0.000 1.446 191 H HN 0.664 nan 8.280 nan 0.000 0.583 192 H N 2.819 121.530 119.070 -0.597 0.000 3.108 192 H HA 0.106 4.662 4.556 0.000 0.000 0.329 192 H C -0.264 174.797 175.328 -0.444 0.000 0.978 192 H CA -0.716 55.118 56.048 -0.357 0.000 1.413 192 H CB 1.172 30.800 29.762 -0.224 0.000 1.670 192 H HN 0.522 nan 8.280 nan 0.000 0.512 193 S N 2.244 117.855 115.700 -0.148 0.000 2.537 193 S HA 0.227 4.697 4.470 0.000 0.000 0.286 193 S C 0.524 175.074 174.600 -0.083 0.000 1.299 193 S CA 0.130 58.271 58.200 -0.099 0.000 1.067 193 S CB 0.033 63.240 63.200 0.011 0.000 0.864 193 S HN 0.558 nan 8.310 nan 0.000 0.494 194 R N 3.628 124.074 120.500 -0.089 0.000 2.924 194 R HA 0.307 4.647 4.340 0.000 0.000 0.233 194 R C -2.860 173.405 176.300 -0.059 0.000 1.685 194 R CA -0.701 55.357 56.100 -0.070 0.000 1.462 194 R CB 1.432 31.686 30.300 -0.076 0.000 1.542 194 R HN 0.426 nan 8.270 nan 0.000 0.667 195 P HA 0.228 nan 4.420 nan 0.000 0.319 195 P C -0.522 176.763 177.300 -0.025 0.000 1.523 195 P CA -0.384 62.696 63.100 -0.033 0.000 1.207 195 P CB 2.006 33.691 31.700 -0.025 0.000 1.493 196 E N 1.064 121.255 120.200 -0.016 0.000 3.449 196 E HA -0.308 4.042 4.350 0.000 0.000 0.289 196 E C -0.726 175.865 176.600 -0.014 0.000 0.870 196 E CA 1.870 58.264 56.400 -0.009 0.000 0.946 196 E CB -1.088 28.611 29.700 -0.003 0.000 1.476 196 E HN 0.494 nan 8.360 nan 0.000 0.466 197 D N -0.684 119.702 120.400 -0.023 0.000 2.725 197 D HA 0.136 4.776 4.640 0.000 0.000 0.269 197 D C 0.292 176.569 176.300 -0.038 0.000 1.018 197 D CA 0.868 54.852 54.000 -0.027 0.000 0.956 197 D CB 0.272 41.055 40.800 -0.028 0.000 1.141 197 D HN 0.089 nan 8.370 nan 0.000 0.478 198 K N 0.209 120.579 120.400 -0.050 0.000 2.395 198 K HA 0.684 5.004 4.320 0.000 0.000 0.245 198 K C -0.869 175.672 176.600 -0.098 0.000 1.017 198 K CA -0.991 55.250 56.287 -0.077 0.000 0.852 198 K CB 2.502 34.950 32.500 -0.086 0.000 1.311 198 K HN -0.139 nan 8.250 nan 0.000 0.452 199 V N -1.595 118.225 119.914 -0.156 0.000 2.509 199 V HA 0.274 4.394 4.120 0.000 0.000 0.289 199 V C -0.284 175.607 176.094 -0.338 0.000 1.026 199 V CA -0.955 61.190 62.300 -0.258 0.000 0.872 199 V CB 1.100 32.748 31.823 -0.292 0.000 1.017 199 V HN 0.679 nan 8.190 nan 0.000 0.436 200 T N 7.412 121.795 114.554 -0.285 0.000 2.831 200 T HA 0.306 4.656 4.350 0.000 0.000 0.291 200 T C 0.059 174.525 174.700 -0.391 0.000 0.981 200 T CA 0.404 62.333 62.100 -0.285 0.000 1.174 200 T CB -0.039 68.730 68.868 -0.165 0.000 0.929 200 T HN 0.454 nan 8.240 nan 0.000 0.532 201 L N 4.060 125.020 121.223 -0.439 0.000 2.344 201 L HA 0.694 5.034 4.340 0.000 0.000 0.272 201 L C 0.437 177.116 176.870 -0.318 0.000 1.035 201 L CA -0.776 53.821 54.840 -0.406 0.000 0.807 201 L CB 1.543 43.371 42.059 -0.384 0.000 1.237 201 L HN 0.693 nan 8.230 nan 0.000 0.442 202 R N 1.069 121.498 120.500 -0.119 0.000 2.626 202 R HA 0.454 4.794 4.340 0.000 0.000 0.274 202 R C -1.832 174.710 176.300 0.404 0.000 1.031 202 R CA -0.505 55.635 56.100 0.067 0.000 0.898 202 R CB 1.739 31.873 30.300 -0.277 0.000 1.222 202 R HN 0.645 nan 8.270 nan 0.000 0.455 203 C N 4.314 123.845 119.300 0.385 0.000 2.330 203 C HA 0.607 5.067 4.460 0.000 0.000 0.344 203 C C -1.186 173.863 174.990 0.098 0.000 1.273 203 C CA -0.384 58.814 59.018 0.299 0.000 1.879 203 C CB -0.228 27.550 27.740 0.064 0.000 2.376 203 C HN 0.836 nan 8.230 nan 0.000 0.534 204 W N 4.680 126.128 121.300 0.246 0.000 2.338 204 W HA 0.562 5.222 4.660 0.000 0.000 0.315 204 W C -0.036 176.570 176.519 0.145 0.000 1.005 204 W CA -0.364 57.136 57.345 0.259 0.000 1.380 204 W CB 0.997 30.664 29.460 0.345 0.000 1.235 204 W HN 0.894 nan 8.180 nan 0.000 0.409 205 A N 5.314 128.317 122.820 0.305 0.000 2.341 205 A HA 0.810 5.130 4.320 0.000 0.000 0.326 205 A C -1.082 176.768 177.584 0.443 0.000 1.402 205 A CA -0.521 51.679 52.037 0.272 0.000 0.957 205 A CB -0.048 19.044 19.000 0.153 0.000 1.151 205 A HN 0.794 nan 8.150 nan 0.000 0.533 206 L N -0.101 121.355 121.223 0.388 0.000 2.543 206 L HA 0.894 5.234 4.340 0.000 0.000 0.265 206 L C -0.036 176.981 176.870 0.246 0.000 0.945 206 L CA 0.382 55.423 54.840 0.335 0.000 0.869 206 L CB 1.833 44.081 42.059 0.316 0.000 1.294 206 L HN 1.325 nan 8.230 nan 0.000 0.405 207 G N 2.287 111.190 108.800 0.172 0.000 2.244 207 G HA2 0.039 3.999 3.960 0.000 0.000 0.163 207 G HA3 0.039 3.999 3.960 0.000 0.000 0.163 207 G C -0.730 174.294 174.900 0.206 0.000 1.064 207 G CA -0.038 45.138 45.100 0.127 0.000 0.757 207 G HN 1.240 nan 8.290 nan 0.000 0.484 208 F N -0.988 119.031 119.950 0.116 0.000 2.593 208 F HA 0.933 5.460 4.527 0.000 0.000 0.320 208 F C -0.873 175.099 175.800 0.287 0.000 1.060 208 F CA -2.654 55.387 58.000 0.069 0.000 0.940 208 F CB 1.558 40.401 39.000 -0.261 0.000 1.268 208 F HN 0.165 nan 8.300 nan 0.000 0.475 209 Y N 2.398 122.893 120.300 0.325 0.000 2.479 209 Y HA 0.599 5.149 4.550 0.000 0.000 0.338 209 Y C -2.990 173.152 175.900 0.402 0.000 1.055 209 Y CA -3.157 55.132 58.100 0.315 0.000 1.023 209 Y CB 2.324 40.942 38.460 0.263 0.000 1.287 209 Y HN 0.445 nan 8.280 nan 0.000 0.447 210 P HA 0.061 nan 4.420 nan 0.000 0.272 210 P C 0.041 177.395 177.300 0.091 0.000 1.248 210 P CA 0.750 63.663 63.100 -0.312 0.000 0.799 210 P CB 0.540 32.124 31.700 -0.194 0.000 0.997 211 A N -0.251 122.490 122.820 -0.131 0.000 2.259 211 A HA -0.089 4.231 4.320 0.000 0.000 0.212 211 A C 0.188 177.667 177.584 -0.175 0.000 1.178 211 A CA 1.104 52.758 52.037 -0.639 0.000 0.734 211 A CB -1.220 17.412 19.000 -0.614 0.000 0.774 211 A HN 0.629 nan 8.150 nan 0.000 0.481 212 D N -2.252 118.167 120.400 0.033 0.000 2.419 212 D HA 0.766 5.406 4.640 0.000 0.000 0.234 212 D C -0.405 175.865 176.300 -0.050 0.000 1.014 212 D CA -0.522 53.495 54.000 0.028 0.000 0.919 212 D CB 1.662 42.464 40.800 0.002 0.000 1.366 212 D HN 0.120 nan 8.370 nan 0.000 0.490 213 I N -1.455 119.052 120.570 -0.105 0.000 3.078 213 I HA 0.444 4.614 4.170 0.000 0.000 0.310 213 I C -1.701 174.370 176.117 -0.076 0.000 1.483 213 I CA -0.406 60.774 61.300 -0.199 0.000 0.929 213 I CB 2.395 40.020 38.000 -0.625 0.000 1.320 213 I HN 0.484 nan 8.210 nan 0.000 0.552 214 T N 3.764 118.294 114.554 -0.040 0.000 3.578 214 T HA 0.473 4.823 4.350 0.000 0.000 0.329 214 T C -0.969 173.739 174.700 0.013 0.000 0.913 214 T CA -0.352 61.760 62.100 0.021 0.000 1.029 214 T CB 1.030 69.951 68.868 0.087 0.000 1.045 214 T HN 0.229 nan 8.240 nan 0.000 0.460 215 L N 2.945 124.148 121.223 -0.033 0.000 2.416 215 L HA 0.895 5.236 4.340 0.000 0.000 0.262 215 L C 0.640 177.483 176.870 -0.045 0.000 1.093 215 L CA 0.006 54.792 54.840 -0.090 0.000 0.801 215 L CB 1.385 43.394 42.059 -0.083 0.000 1.191 215 L HN 0.899 nan 8.230 nan 0.000 0.459 216 T N -3.014 111.471 114.554 -0.115 0.000 2.957 216 T HA 0.401 4.751 4.350 0.000 0.000 0.336 216 T C -1.683 172.937 174.700 -0.133 0.000 1.462 216 T CA -0.752 61.342 62.100 -0.010 0.000 1.073 216 T CB 0.402 69.322 68.868 0.086 0.000 1.319 216 T HN 0.316 nan 8.240 nan 0.000 0.485 217 W N 1.509 122.864 121.300 0.091 0.000 2.361 217 W HA 0.593 5.253 4.660 0.000 0.000 0.314 217 W C 0.241 176.822 176.519 0.104 0.000 1.041 217 W CA -0.571 56.828 57.345 0.090 0.000 1.241 217 W CB 1.574 31.113 29.460 0.132 0.000 1.279 217 W HN 0.705 nan 8.180 nan 0.000 0.436 218 Q N 3.162 123.129 119.800 0.278 0.000 2.340 218 Q HA 0.323 4.663 4.340 0.000 0.000 0.259 218 Q C -0.876 175.216 176.000 0.154 0.000 0.964 218 Q CA -1.037 54.888 55.803 0.202 0.000 0.900 218 Q CB 1.247 30.110 28.738 0.208 0.000 1.228 218 Q HN 0.493 nan 8.270 nan 0.000 0.449 219 L N 6.488 127.760 121.223 0.081 0.000 2.334 219 L HA 0.171 4.511 4.340 0.000 0.000 0.286 219 L C -0.229 176.614 176.870 -0.045 0.000 1.108 219 L CA 0.311 55.088 54.840 -0.104 0.000 0.875 219 L CB -0.207 41.691 42.059 -0.268 0.000 1.246 219 L HN 0.753 nan 8.230 nan 0.000 0.439 220 N N 3.694 122.380 118.700 -0.023 0.000 2.770 220 N HA -0.279 4.461 4.740 0.000 0.000 0.283 220 N C 0.689 176.213 175.510 0.024 0.000 1.009 220 N CA 0.454 53.507 53.050 0.005 0.000 0.828 220 N CB -1.191 37.291 38.487 -0.008 0.000 0.939 220 N HN 1.076 nan 8.380 nan 0.000 0.580 221 G N 0.457 109.289 108.800 0.053 0.000 2.992 221 G HA2 -0.267 3.693 3.960 0.000 0.000 0.229 221 G HA3 -0.267 3.693 3.960 0.000 0.000 0.229 221 G C -0.482 174.454 174.900 0.060 0.000 1.969 221 G CA -0.033 45.099 45.100 0.053 0.000 1.603 221 G HN 0.502 nan 8.290 nan 0.000 0.573 222 E N 2.781 123.007 120.200 0.045 0.000 2.529 222 E HA 0.401 4.751 4.350 0.000 0.000 0.259 222 E C 0.221 176.869 176.600 0.081 0.000 0.966 222 E CA 0.423 56.854 56.400 0.051 0.000 0.937 222 E CB 0.380 30.100 29.700 0.033 0.000 0.923 222 E HN 0.547 nan 8.360 nan 0.000 0.468 223 E N 2.394 122.651 120.200 0.094 0.000 2.130 223 E HA 0.165 4.515 4.350 0.000 0.000 0.284 223 E C -0.200 176.475 176.600 0.125 0.000 1.018 223 E CA -0.452 56.024 56.400 0.127 0.000 0.817 223 E CB 0.903 30.681 29.700 0.131 0.000 1.078 223 E HN 0.354 nan 8.360 nan 0.000 0.396 224 L N 4.175 125.495 121.223 0.162 0.000 2.416 224 L HA 0.105 4.445 4.340 0.000 0.000 0.272 224 L C 0.383 177.344 176.870 0.152 0.000 1.161 224 L CA 0.267 55.202 54.840 0.158 0.000 0.845 224 L CB 0.570 42.757 42.059 0.213 0.000 1.119 224 L HN 0.631 nan 8.230 nan 0.000 0.464 225 I N 1.204 121.843 120.570 0.113 0.000 4.019 225 I HA 0.090 4.260 4.170 0.000 0.000 0.256 225 I C 0.131 176.297 176.117 0.082 0.000 0.623 225 I CA -0.009 61.350 61.300 0.097 0.000 2.918 225 I CB 0.243 38.288 38.000 0.075 0.000 1.494 225 I HN 0.537 nan 8.210 nan 0.000 0.528 226 Q N 2.704 122.540 119.800 0.060 0.000 2.443 226 Q HA -0.127 4.213 4.340 0.000 0.000 0.220 226 Q C -0.597 175.428 176.000 0.041 0.000 1.142 226 Q CA 1.152 56.983 55.803 0.046 0.000 1.011 226 Q CB -0.765 27.994 28.738 0.036 0.000 1.467 226 Q HN 0.494 nan 8.270 nan 0.000 0.450 227 D N -0.828 119.597 120.400 0.041 0.000 3.871 227 D HA -0.028 4.612 4.640 0.000 0.000 0.394 227 D C -0.491 175.824 176.300 0.025 0.000 0.545 227 D CA -0.042 53.968 54.000 0.017 0.000 0.838 227 D CB 0.359 41.170 40.800 0.019 0.000 1.613 227 D HN 0.298 nan 8.370 nan 0.000 0.193 228 M N 1.699 121.341 119.600 0.070 0.000 2.144 228 M HA 0.346 4.826 4.480 0.000 0.000 0.356 228 M C -0.339 176.025 176.300 0.107 0.000 1.217 228 M CA 0.328 55.697 55.300 0.114 0.000 1.087 228 M CB 1.306 33.990 32.600 0.142 0.000 1.609 228 M HN -0.140 nan 8.290 nan 0.000 0.467 229 E N 2.914 123.206 120.200 0.154 0.000 2.165 229 E HA 0.530 4.880 4.350 0.000 0.000 0.266 229 E C -1.318 175.360 176.600 0.129 0.000 0.889 229 E CA -0.462 56.034 56.400 0.159 0.000 0.756 229 E CB 1.999 31.855 29.700 0.260 0.000 1.131 229 E HN 0.386 nan 8.360 nan 0.000 0.411 230 L N 3.691 124.904 121.223 -0.017 0.000 2.362 230 L HA 0.449 4.789 4.340 0.000 0.000 0.275 230 L C -0.806 175.866 176.870 -0.330 0.000 0.998 230 L CA -0.871 53.889 54.840 -0.133 0.000 0.820 230 L CB 1.936 43.963 42.059 -0.053 0.000 1.270 230 L HN 0.374 nan 8.230 nan 0.000 0.415 231 V N 4.471 124.027 119.914 -0.598 0.000 2.334 231 V HA 0.159 4.279 4.120 0.000 0.000 0.267 231 V C 0.425 176.296 176.094 -0.372 0.000 1.040 231 V CA -0.589 61.297 62.300 -0.690 0.000 0.866 231 V CB 1.205 32.188 31.823 -1.399 0.000 1.019 231 V HN 0.807 nan 8.190 nan 0.000 0.468 232 E N 3.199 123.260 120.200 -0.231 0.000 2.319 232 E HA 0.379 4.730 4.350 0.000 0.000 0.268 232 E C -0.129 176.420 176.600 -0.086 0.000 1.050 232 E CA -0.736 55.579 56.400 -0.141 0.000 0.878 232 E CB 0.684 30.337 29.700 -0.079 0.000 1.066 232 E HN 0.444 nan 8.360 nan 0.000 0.406 233 T N 2.456 116.987 114.554 -0.038 0.000 2.946 233 T HA 0.049 4.399 4.350 0.000 0.000 0.312 233 T C 0.058 174.809 174.700 0.085 0.000 1.066 233 T CA 0.124 62.241 62.100 0.028 0.000 1.138 233 T CB 0.058 68.965 68.868 0.066 0.000 1.014 233 T HN 0.541 nan 8.240 nan 0.000 0.544 234 R N 2.763 123.353 120.500 0.149 0.000 2.566 234 R HA 0.369 4.709 4.340 0.000 0.000 0.271 234 R C -3.651 172.732 176.300 0.139 0.000 1.071 234 R CA -2.243 53.949 56.100 0.154 0.000 0.915 234 R CB 0.945 31.265 30.300 0.033 0.000 1.228 234 R HN 0.298 nan 8.270 nan 0.000 0.449 235 P HA 0.238 nan 4.420 nan 0.000 0.275 235 P C -0.534 176.550 177.300 -0.360 0.000 1.227 235 P CA -0.365 62.371 63.100 -0.606 0.000 0.781 235 P CB 1.206 32.579 31.700 -0.545 0.000 0.906 236 A N 2.173 124.745 122.820 -0.413 0.000 3.201 236 A HA 0.588 4.908 4.320 0.000 0.000 0.312 236 A C 1.237 178.712 177.584 -0.182 0.000 1.011 236 A CA 0.180 52.088 52.037 -0.215 0.000 0.987 236 A CB -0.852 18.060 19.000 -0.147 0.000 1.060 236 A HN 0.714 nan 8.150 nan 0.000 0.505 237 G N 0.804 109.492 108.800 -0.187 0.000 4.754 237 G HA2 -0.415 3.545 3.960 0.000 0.000 0.222 237 G HA3 -0.415 3.545 3.960 0.000 0.000 0.222 237 G C 1.220 176.028 174.900 -0.153 0.000 1.377 237 G CA 0.833 45.849 45.100 -0.139 0.000 0.942 237 G HN 0.503 nan 8.290 nan 0.000 0.671 238 D N 2.431 122.745 120.400 -0.144 0.000 2.265 238 D HA 0.148 4.788 4.640 0.000 0.000 0.208 238 D C 2.135 178.332 176.300 -0.173 0.000 0.977 238 D CA 2.421 56.343 54.000 -0.129 0.000 0.871 238 D CB -0.834 39.908 40.800 -0.098 0.000 0.925 238 D HN 1.831 nan 8.370 nan 0.000 0.485 239 G N 0.021 108.659 108.800 -0.271 0.000 2.141 239 G HA2 -0.247 3.713 3.960 0.000 0.000 0.231 239 G HA3 -0.247 3.713 3.960 0.000 0.000 0.231 239 G C 0.538 175.258 174.900 -0.300 0.000 0.984 239 G CA 0.760 45.658 45.100 -0.336 0.000 0.660 239 G HN 0.528 nan 8.290 nan 0.000 0.525 240 T N -1.389 113.006 114.554 -0.264 0.000 2.824 240 T HA 0.788 5.138 4.350 0.000 0.000 0.277 240 T C 0.101 174.562 174.700 -0.398 0.000 0.975 240 T CA -0.439 61.556 62.100 -0.175 0.000 0.966 240 T CB 2.006 70.819 68.868 -0.091 0.000 1.054 240 T HN 0.249 nan 8.240 nan 0.000 0.533 241 F N 0.024 119.669 119.950 -0.509 0.000 2.740 241 F HA 0.628 5.155 4.527 0.000 0.000 0.357 241 F C -0.024 175.361 175.800 -0.692 0.000 1.141 241 F CA -0.859 56.756 58.000 -0.641 0.000 1.044 241 F CB 1.935 40.413 39.000 -0.869 0.000 1.430 241 F HN 0.745 nan 8.300 nan 0.000 0.518 242 Q N 0.485 120.162 119.800 -0.205 0.000 2.522 242 Q HA 0.633 4.973 4.340 0.000 0.000 0.285 242 Q C -1.858 174.240 176.000 0.164 0.000 0.982 242 Q CA -1.321 54.501 55.803 0.033 0.000 0.805 242 Q CB 3.440 32.261 28.738 0.140 0.000 1.457 242 Q HN 0.547 nan 8.270 nan 0.000 0.394 243 K N 0.879 121.419 120.400 0.234 0.000 2.597 243 K HA 0.586 4.906 4.320 0.000 0.000 0.282 243 K C -2.083 174.522 176.600 0.008 0.000 0.975 243 K CA -0.591 55.736 56.287 0.067 0.000 0.867 243 K CB 2.224 34.819 32.500 0.158 0.000 1.465 243 K HN 0.829 nan 8.250 nan 0.000 0.417 244 W N 0.730 121.895 121.300 -0.225 0.000 3.248 244 W HA 0.776 5.436 4.660 0.000 0.000 0.311 244 W C -2.191 174.208 176.519 -0.200 0.000 1.258 244 W CA -0.932 56.179 57.345 -0.390 0.000 1.191 244 W CB 1.062 29.887 29.460 -1.058 0.000 1.389 244 W HN 0.717 nan 8.180 nan 0.000 0.561 245 A N 2.014 125.136 122.820 0.503 0.000 2.539 245 A HA 0.827 5.147 4.320 0.000 0.000 0.296 245 A C -0.854 177.137 177.584 0.679 0.000 1.073 245 A CA -0.152 52.216 52.037 0.552 0.000 0.700 245 A CB 1.819 21.001 19.000 0.303 0.000 1.296 245 A HN 1.278 nan 8.150 nan 0.000 0.405 246 S N -0.223 115.795 115.700 0.530 0.000 2.651 246 S HA 0.861 5.331 4.470 0.000 0.000 0.279 246 S C -1.385 173.161 174.600 -0.091 0.000 1.148 246 S CA -0.259 58.061 58.200 0.199 0.000 0.837 246 S CB 1.388 64.585 63.200 -0.005 0.000 1.138 246 S HN 2.226 nan 8.310 nan 0.000 0.478 247 V N 0.625 120.282 119.914 -0.428 0.000 3.087 247 V HA 0.652 4.772 4.120 0.000 0.000 0.306 247 V C -1.419 174.422 176.094 -0.423 0.000 1.187 247 V CA -0.689 61.331 62.300 -0.465 0.000 0.999 247 V CB 2.289 33.641 31.823 -0.786 0.000 1.049 247 V HN 1.006 nan 8.190 nan 0.000 0.431 248 V N 6.021 125.760 119.914 -0.293 0.000 2.154 248 V HA 0.321 4.441 4.120 0.000 0.000 0.265 248 V C 0.184 176.122 176.094 -0.260 0.000 1.293 248 V CA -0.383 61.774 62.300 -0.238 0.000 1.205 248 V CB 0.625 32.366 31.823 -0.137 0.000 1.306 248 V HN 0.547 nan 8.190 nan 0.000 0.479 249 V N 5.774 125.454 119.914 -0.390 0.000 2.530 249 V HA 0.239 4.359 4.120 0.000 0.000 0.282 249 V C -1.915 174.041 176.094 -0.231 0.000 1.048 249 V CA -1.689 60.343 62.300 -0.446 0.000 0.997 249 V CB 1.712 33.059 31.823 -0.793 0.000 0.987 249 V HN 0.574 nan 8.190 nan 0.000 0.477 250 P HA -0.033 nan 4.420 nan 0.000 0.257 250 P C -0.065 177.197 177.300 -0.063 0.000 1.189 250 P CA -0.021 63.034 63.100 -0.076 0.000 0.780 250 P CB 0.080 31.749 31.700 -0.051 0.000 0.772 251 L N 4.051 125.248 121.223 -0.044 0.000 2.737 251 L HA -0.068 4.272 4.340 0.000 0.000 0.279 251 L C 1.367 178.236 176.870 -0.002 0.000 1.200 251 L CA 2.464 57.302 54.840 -0.003 0.000 0.952 251 L CB -1.234 40.825 42.059 0.000 0.000 1.240 251 L HN 0.818 nan 8.230 nan 0.000 0.486 252 G N 5.203 114.015 108.800 0.019 0.000 3.642 252 G HA2 -0.267 3.694 3.960 0.000 0.000 0.205 252 G HA3 -0.267 3.694 3.960 0.000 0.000 0.205 252 G C 0.672 175.597 174.900 0.043 0.000 1.526 252 G CA 0.093 45.207 45.100 0.024 0.000 1.097 252 G HN 0.570 nan 8.290 nan 0.000 0.596 253 K N 2.080 122.459 120.400 -0.035 0.000 3.358 253 K HA 0.263 4.583 4.320 0.000 0.000 0.297 253 K C 1.234 177.906 176.600 0.120 0.000 1.064 253 K CA 0.587 56.791 56.287 -0.138 0.000 1.144 253 K CB 0.101 32.395 32.500 -0.343 0.000 1.289 253 K HN 0.636 nan 8.250 nan 0.000 0.372 254 E N 0.340 120.654 120.200 0.190 0.000 2.060 254 E HA -0.127 4.223 4.350 0.000 0.000 0.189 254 E C 1.591 178.409 176.600 0.364 0.000 0.974 254 E CA 0.690 57.193 56.400 0.172 0.000 0.808 254 E CB 0.069 29.824 29.700 0.092 0.000 0.768 254 E HN 0.226 nan 8.360 nan 0.000 0.453 255 Q N 0.094 120.119 119.800 0.376 0.000 2.234 255 Q HA -0.148 4.192 4.340 0.000 0.000 0.206 255 Q C 1.409 177.571 176.000 0.269 0.000 0.980 255 Q CA 1.018 56.977 55.803 0.260 0.000 0.869 255 Q CB -0.342 28.462 28.738 0.111 0.000 0.912 255 Q HN 0.463 nan 8.270 nan 0.000 0.436 256 Y N -0.694 119.718 120.300 0.187 0.000 2.716 256 Y HA -0.107 4.443 4.550 0.000 0.000 0.302 256 Y C 0.211 176.093 175.900 -0.030 0.000 1.160 256 Y CA 0.229 58.370 58.100 0.067 0.000 1.362 256 Y CB -0.546 37.912 38.460 -0.003 0.000 0.988 256 Y HN 0.037 nan 8.280 nan 0.000 0.546 257 Y N -1.334 119.096 120.300 0.216 0.000 2.487 257 Y HA 0.552 5.102 4.550 0.000 0.000 0.337 257 Y C 0.297 176.346 175.900 0.248 0.000 1.076 257 Y CA -1.618 56.618 58.100 0.226 0.000 1.115 257 Y CB 1.679 40.259 38.460 0.199 0.000 1.235 257 Y HN -0.334 nan 8.280 nan 0.000 0.468 258 T N 1.308 116.104 114.554 0.404 0.000 2.881 258 T HA 0.267 4.617 4.350 0.000 0.000 0.290 258 T C -1.243 173.336 174.700 -0.201 0.000 1.000 258 T CA -0.568 61.563 62.100 0.052 0.000 0.978 258 T CB 1.075 69.843 68.868 -0.166 0.000 0.997 258 T HN 0.765 nan 8.240 nan 0.000 0.443 259 C N 4.868 123.841 119.300 -0.546 0.000 2.347 259 C HA 0.560 5.020 4.460 0.000 0.000 0.353 259 C C -0.595 173.966 174.990 -0.714 0.000 1.273 259 C CA -0.313 58.123 59.018 -0.971 0.000 1.861 259 C CB -1.117 26.157 27.740 -0.776 0.000 2.420 259 C HN 0.851 nan 8.230 nan 0.000 0.542 260 H N 4.210 122.930 119.070 -0.584 0.000 2.800 260 H HA 0.474 5.030 4.556 0.000 0.000 0.322 260 H C -0.775 174.201 175.328 -0.587 0.000 0.979 260 H CA -0.199 55.522 56.048 -0.545 0.000 1.277 260 H CB 1.700 31.134 29.762 -0.546 0.000 1.484 260 H HN 0.539 nan 8.280 nan 0.000 0.512 261 V N 4.721 124.419 119.914 -0.360 0.000 2.384 261 V HA 0.354 4.474 4.120 0.000 0.000 0.287 261 V C -0.817 175.087 176.094 -0.315 0.000 1.020 261 V CA -0.885 61.228 62.300 -0.311 0.000 0.850 261 V CB 0.861 32.580 31.823 -0.173 0.000 0.987 261 V HN 0.493 nan 8.190 nan 0.000 0.436 262 Y N 3.446 123.693 120.300 -0.087 0.000 2.331 262 Y HA 0.754 5.304 4.550 0.000 0.000 0.334 262 Y C -0.158 175.709 175.900 -0.054 0.000 0.960 262 Y CA -0.693 57.359 58.100 -0.080 0.000 1.130 262 Y CB 1.706 40.108 38.460 -0.097 0.000 1.164 262 Y HN 0.894 nan 8.280 nan 0.000 0.458 263 H N 1.824 120.888 119.070 -0.010 0.000 3.029 263 H HA 0.156 4.712 4.556 0.000 0.000 0.358 263 H C 0.478 175.772 175.328 -0.058 0.000 1.129 263 H CA -0.861 55.131 56.048 -0.093 0.000 1.230 263 H CB 1.657 31.291 29.762 -0.214 0.000 1.827 263 H HN 0.667 nan 8.280 nan 0.000 0.530 264 Q N 2.794 122.211 119.800 -0.638 0.000 2.595 264 Q HA -0.075 4.265 4.340 0.000 0.000 0.219 264 Q C -0.066 175.707 176.000 -0.378 0.000 0.984 264 Q CA 1.585 57.101 55.803 -0.477 0.000 0.910 264 Q CB -0.142 28.360 28.738 -0.392 0.000 0.956 264 Q HN 0.685 nan 8.270 nan 0.000 0.533 265 G N 0.865 109.440 108.800 -0.375 0.000 4.828 265 G HA2 0.465 4.425 3.960 0.000 0.000 0.294 265 G HA3 0.465 4.425 3.960 0.000 0.000 0.294 265 G C -1.279 173.636 174.900 0.025 0.000 1.288 265 G CA -0.309 44.735 45.100 -0.093 0.000 0.987 265 G HN 0.169 nan 8.290 nan 0.000 0.587 266 L N 1.331 122.550 121.223 -0.007 0.000 2.562 266 L HA 0.538 4.878 4.340 0.000 0.000 0.266 266 L C -2.504 174.375 176.870 0.014 0.000 0.949 266 L CA -1.504 53.358 54.840 0.038 0.000 0.879 266 L CB 2.978 45.085 42.059 0.079 0.000 1.278 266 L HN -0.073 nan 8.230 nan 0.000 0.404 267 P HA 0.314 nan 4.420 nan 0.000 0.234 267 P C -1.017 176.300 177.300 0.028 0.000 1.799 267 P CA -0.141 62.965 63.100 0.011 0.000 1.118 267 P CB 0.478 32.182 31.700 0.007 0.000 1.827 268 E N 3.850 124.079 120.200 0.049 0.000 2.207 268 E HA 0.322 4.672 4.350 0.000 0.000 0.250 268 E C -2.078 174.581 176.600 0.099 0.000 0.890 268 E CA -2.240 54.204 56.400 0.074 0.000 0.749 268 E CB 1.162 30.911 29.700 0.083 0.000 1.193 268 E HN 0.254 nan 8.360 nan 0.000 0.423 269 P HA 0.151 nan 4.420 nan 0.000 0.272 269 P C -0.456 176.881 177.300 0.062 0.000 1.240 269 P CA -0.448 62.681 63.100 0.049 0.000 0.791 269 P CB 0.539 32.258 31.700 0.032 0.000 0.978 270 L N 0.000 121.250 121.223 0.045 0.000 2.949 270 L HA 0.000 4.340 4.340 0.000 0.000 0.249 270 L CA 0.000 54.863 54.840 0.039 0.000 0.813 270 L CB 0.000 42.110 42.059 0.084 0.000 0.961 270 L HN 0.000 nan 8.230 nan 0.000 0.502