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 3mwx_1_A DATA FIRST_RESID 2 DATA SEQUENCE ANFIEKITYL GTPAIKAGNE HLEXIVVPEW GSNVISLVDK TTNVQLLREP DATA SEQUENCE ETAESFHDTP TLYGIPILFP PNRISDGTFS FRGRTYHFDI NEKDKHNHLH DATA SEQUENCE GFLYHEKWNV VTTKQTDEGV IVETEIDLSE LPHVQKQFPH HAVVRXTYTI DATA SEQUENCE KENTLFKHAT VXNKGKEAFP WGIGYHTTFI FPAESSLFSL TADQQWELDE DATA SEQUENCE RLLPTGKLXD VPYKEALHEG XDLRHKQLDD VFLSSYQKRG GENQAVIYHQ DATA SEQUENCE HAHISIIYKA DEQFKHWVVY NADGKQGYLC PEPYTWVTNA VNLDLPSSLT DATA SEQUENCE GLQVLEPGEE TTAKSSITIE LN 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.648 177.584 0.107 0.000 1.274 2 A CA 0.000 52.081 52.037 0.074 0.000 0.836 2 A CB 0.000 19.037 19.000 0.061 0.000 0.831 3 N N -0.896 117.886 118.700 0.136 0.000 3.127 3 N HA 0.827 5.569 4.740 0.004 0.000 0.239 3 N C -0.904 174.745 175.510 0.233 0.000 1.407 3 N CA -0.344 52.797 53.050 0.150 0.000 0.891 3 N CB 1.101 39.617 38.487 0.048 0.000 1.447 3 N HN 1.740 nan 8.380 nan 0.000 0.507 4 F N -1.794 118.160 119.950 0.008 0.000 2.693 4 F HA 0.783 5.312 4.527 0.004 0.000 0.309 4 F C -2.107 173.692 175.800 -0.003 0.000 1.129 4 F CA -1.149 56.852 58.000 0.001 0.000 0.948 4 F CB 1.182 40.180 39.000 -0.004 0.000 1.315 4 F HN 0.460 nan 8.300 nan 0.000 0.447 5 I N 1.753 122.330 120.570 0.012 0.000 2.533 5 I HA 0.490 4.662 4.170 0.004 0.000 0.290 5 I C -1.264 174.947 176.117 0.158 0.000 1.056 5 I CA -0.549 60.720 61.300 -0.052 0.000 1.057 5 I CB 2.194 40.159 38.000 -0.058 0.000 1.240 5 I HN 0.799 nan 8.210 nan 0.000 0.423 6 E N 5.914 126.216 120.200 0.171 0.000 2.278 6 E HA 0.339 4.691 4.350 0.004 0.000 0.272 6 E C -1.321 175.323 176.600 0.074 0.000 0.890 6 E CA -0.826 55.672 56.400 0.164 0.000 0.770 6 E CB 1.968 31.820 29.700 0.254 0.000 1.212 6 E HN 0.445 nan 8.360 nan 0.000 0.415 7 K N 4.445 124.867 120.400 0.037 0.000 2.379 7 K HA 0.310 4.632 4.320 0.004 0.000 0.284 7 K C 0.225 176.829 176.600 0.006 0.000 1.044 7 K CA 0.115 56.406 56.287 0.006 0.000 0.974 7 K CB 0.429 32.929 32.500 -0.001 0.000 0.962 7 K HN 0.428 nan 8.250 nan 0.000 0.474 8 I N -1.730 118.834 120.570 -0.009 0.000 3.239 8 I HA 0.477 4.649 4.170 0.004 0.000 0.314 8 I C -0.716 175.384 176.117 -0.027 0.000 1.126 8 I CA -0.879 60.417 61.300 -0.007 0.000 0.973 8 I CB 2.496 40.505 38.000 0.016 0.000 1.252 8 I HN 0.187 nan 8.210 nan 0.000 0.463 9 T N 1.784 116.324 114.554 -0.023 0.000 2.779 9 T HA 0.410 4.763 4.350 0.004 0.000 0.280 9 T C -1.495 173.189 174.700 -0.026 0.000 0.987 9 T CA -0.105 61.970 62.100 -0.042 0.000 0.966 9 T CB 0.648 69.491 68.868 -0.042 0.000 0.933 9 T HN 0.506 nan 8.240 nan 0.000 0.442 10 Y N 3.935 124.107 120.300 -0.213 0.000 2.338 10 Y HA 0.433 4.985 4.550 0.004 0.000 0.328 10 Y C 0.459 176.208 175.900 -0.252 0.000 0.965 10 Y CA -1.242 56.714 58.100 -0.241 0.000 1.208 10 Y CB 0.440 38.698 38.460 -0.336 0.000 1.132 10 Y HN 0.688 nan 8.280 nan 0.000 0.469 11 L N 6.458 127.454 121.223 -0.379 0.000 3.742 11 L HA -0.351 3.991 4.340 0.004 0.000 0.431 11 L C 1.155 178.022 176.870 -0.006 0.000 1.220 11 L CA 1.209 55.952 54.840 -0.162 0.000 0.863 11 L CB -1.563 40.471 42.059 -0.042 0.000 1.751 11 L HN 1.164 nan 8.230 nan 0.000 0.922 12 G N -1.910 106.866 108.800 -0.041 0.000 2.179 12 G HA2 -0.270 3.692 3.960 0.004 0.000 0.260 12 G HA3 -0.270 3.692 3.960 0.004 0.000 0.260 12 G C 0.212 175.107 174.900 -0.007 0.000 0.977 12 G CA 0.448 45.552 45.100 0.006 0.000 0.641 12 G HN 0.421 nan 8.290 nan 0.000 0.533 13 T N 2.230 116.724 114.554 -0.100 0.000 2.829 13 T HA 0.592 4.944 4.350 0.004 0.000 0.280 13 T C -2.669 171.900 174.700 -0.218 0.000 0.999 13 T CA -1.102 60.883 62.100 -0.192 0.000 0.983 13 T CB 2.766 71.327 68.868 -0.511 0.000 0.968 13 T HN 0.006 nan 8.240 nan 0.000 0.446 14 P HA 0.447 nan 4.420 nan 0.000 0.266 14 P C -1.132 176.048 177.300 -0.200 0.000 1.195 14 P CA -0.105 62.916 63.100 -0.133 0.000 0.768 14 P CB 0.481 32.132 31.700 -0.081 0.000 0.838 15 A N 2.949 125.673 122.820 -0.161 0.000 2.602 15 A HA 0.763 5.086 4.320 0.004 0.000 0.290 15 A C -1.421 176.085 177.584 -0.131 0.000 1.114 15 A CA -0.596 51.320 52.037 -0.201 0.000 0.683 15 A CB 1.025 19.858 19.000 -0.278 0.000 1.281 15 A HN 0.399 nan 8.150 nan 0.000 0.416 16 I N 1.059 121.538 120.570 -0.151 0.000 2.418 16 I HA 0.373 4.545 4.170 0.004 0.000 0.287 16 I C -0.067 175.977 176.117 -0.121 0.000 1.008 16 I CA -0.385 60.851 61.300 -0.107 0.000 1.104 16 I CB 1.913 39.852 38.000 -0.102 0.000 1.264 16 I HN 0.643 nan 8.210 nan 0.000 0.438 17 K N 5.582 125.954 120.400 -0.048 0.000 2.183 17 K HA 0.842 5.164 4.320 0.004 0.000 0.274 17 K C -1.106 175.414 176.600 -0.134 0.000 1.009 17 K CA -0.353 55.925 56.287 -0.015 0.000 0.888 17 K CB 1.541 34.138 32.500 0.161 0.000 1.078 17 K HN 0.754 nan 8.250 nan 0.000 0.459 18 A N 2.522 125.140 122.820 -0.336 0.000 2.520 18 A HA 0.823 5.145 4.320 0.004 0.000 0.298 18 A C -0.891 176.259 177.584 -0.723 0.000 1.051 18 A CA -0.362 51.275 52.037 -0.667 0.000 0.690 18 A CB 1.972 20.757 19.000 -0.359 0.000 1.281 18 A HN 0.853 nan 8.150 nan 0.000 0.402 19 G N 0.638 108.830 108.800 -1.013 0.000 2.495 19 G HA2 0.584 4.546 3.960 0.004 0.000 0.294 19 G HA3 0.584 4.546 3.960 0.004 0.000 0.294 19 G C -1.281 173.499 174.900 -0.200 0.000 1.397 19 G CA -0.028 44.817 45.100 -0.425 0.000 0.790 19 G HN 1.387 nan 8.290 nan 0.000 0.486 20 N N -1.789 116.923 118.700 0.020 0.000 3.294 20 N HA 0.303 5.045 4.740 0.004 0.000 0.355 20 N C 1.026 176.615 175.510 0.132 0.000 1.497 20 N CA -0.061 53.052 53.050 0.106 0.000 0.707 20 N CB 0.408 38.966 38.487 0.118 0.000 1.732 20 N HN 0.530 nan 8.380 nan 0.000 0.640 21 E N -0.818 119.431 120.200 0.081 0.000 2.347 21 E HA -0.151 4.201 4.350 0.004 0.000 0.196 21 E C 0.495 177.004 176.600 -0.152 0.000 1.008 21 E CA 1.183 57.552 56.400 -0.052 0.000 0.852 21 E CB -0.398 29.214 29.700 -0.147 0.000 0.783 21 E HN 0.600 nan 8.360 nan 0.000 0.505 22 H N 0.127 119.227 119.070 0.051 0.000 2.460 22 H HA 0.381 4.939 4.556 0.004 0.000 0.297 22 H C 0.756 176.106 175.328 0.038 0.000 1.023 22 H CA 0.309 56.380 56.048 0.040 0.000 1.321 22 H CB 1.126 30.907 29.762 0.032 0.000 1.455 22 H HN 0.003 nan 8.280 nan 0.000 0.539 23 L N 0.988 122.308 121.223 0.163 0.000 2.445 23 L HA 0.321 4.663 4.340 0.004 0.000 0.262 23 L C -0.338 176.569 176.870 0.062 0.000 0.974 23 L CA -0.514 54.381 54.840 0.092 0.000 0.822 23 L CB 3.599 45.693 42.059 0.058 0.000 1.339 23 L HN 0.152 nan 8.230 nan 0.000 0.409 27 V N 7.421 127.105 119.914 -0.383 0.000 2.513 27 V HA 0.618 4.740 4.120 0.004 0.000 0.299 27 V C -0.757 175.111 176.094 -0.377 0.000 1.035 27 V CA -0.298 61.746 62.300 -0.426 0.000 0.889 27 V CB 2.149 33.663 31.823 -0.516 0.000 0.988 27 V HN 0.399 nan 8.190 nan 0.000 0.440 28 V N 9.021 128.704 119.914 -0.385 0.000 2.257 28 V HA 0.326 4.448 4.120 0.004 0.000 0.269 28 V C -1.741 174.221 176.094 -0.221 0.000 1.040 28 V CA -1.224 60.835 62.300 -0.401 0.000 0.813 28 V CB 0.886 32.318 31.823 -0.653 0.000 1.065 28 V HN 0.794 nan 8.190 nan 0.000 0.457 29 P HA -0.139 nan 4.420 nan 0.000 0.215 29 P C 1.483 178.859 177.300 0.127 0.000 1.153 29 P CA 1.252 64.351 63.100 -0.001 0.000 0.853 29 P CB 0.437 32.159 31.700 0.037 0.000 0.788 30 E N -2.089 118.166 120.200 0.093 0.000 2.204 30 E HA -0.155 4.197 4.350 0.004 0.000 0.195 30 E C 0.183 177.079 176.600 0.492 0.000 0.990 30 E CA 0.606 57.148 56.400 0.237 0.000 0.821 30 E CB -0.216 29.582 29.700 0.163 0.000 0.750 30 E HN 0.336 nan 8.360 nan 0.000 0.477 31 W N 0.990 122.365 121.300 0.125 0.000 1.889 31 W HA 0.337 4.999 4.660 0.003 0.000 0.373 31 W C 0.843 177.503 176.519 0.235 0.000 0.663 31 W CA -0.339 57.129 57.345 0.205 0.000 2.177 31 W CB -0.247 29.079 29.460 -0.223 0.000 1.819 31 W HN 0.038 nan 8.180 nan 0.000 0.505 32 G N 1.069 110.162 108.800 0.488 0.000 2.249 32 G HA2 -0.328 3.635 3.960 0.004 0.000 0.273 32 G HA3 -0.328 3.635 3.960 0.004 0.000 0.273 32 G C 0.842 175.570 174.900 -0.286 0.000 1.036 32 G CA 0.766 46.078 45.100 0.355 0.000 0.824 32 G HN 0.729 nan 8.290 nan 0.000 0.504 33 S N -1.708 113.737 115.700 -0.425 0.000 3.549 33 S HA -0.293 4.179 4.470 0.004 0.000 0.366 33 S C 0.636 175.050 174.600 -0.309 0.000 1.012 33 S CA 1.069 58.943 58.200 -0.544 0.000 1.141 33 S CB -1.313 61.173 63.200 -1.190 0.000 0.910 33 S HN 1.349 nan 8.310 nan 0.000 0.471 34 N N 1.224 119.843 118.700 -0.135 0.000 2.430 34 N HA 0.202 4.944 4.740 0.004 0.000 0.265 34 N C -0.108 175.272 175.510 -0.216 0.000 1.100 34 N CA -0.064 52.945 53.050 -0.069 0.000 0.961 34 N CB 1.227 39.778 38.487 0.107 0.000 1.075 34 N HN 0.202 nan 8.380 nan 0.000 0.478 35 V N 6.306 126.067 119.914 -0.255 0.000 2.364 35 V HA 0.025 4.147 4.120 0.004 0.000 0.252 35 V C 1.690 177.646 176.094 -0.230 0.000 1.075 35 V CA -0.133 61.965 62.300 -0.336 0.000 1.033 35 V CB -0.041 31.553 31.823 -0.382 0.000 1.116 35 V HN 0.630 nan 8.190 nan 0.000 0.488 36 I N 3.870 124.272 120.570 -0.281 0.000 3.226 36 I HA 0.107 4.279 4.170 0.004 0.000 0.277 36 I C 1.076 177.098 176.117 -0.159 0.000 1.243 36 I CA 0.986 62.150 61.300 -0.228 0.000 1.459 36 I CB 0.476 38.206 38.000 -0.449 0.000 1.093 36 I HN 0.591 nan 8.210 nan 0.000 0.453 37 S N -0.009 115.582 115.700 -0.183 0.000 2.546 37 S HA 0.650 5.122 4.470 0.004 0.000 0.272 37 S C -1.610 172.943 174.600 -0.078 0.000 1.140 37 S CA -0.611 57.540 58.200 -0.082 0.000 0.920 37 S CB 1.073 64.240 63.200 -0.056 0.000 1.083 37 S HN 0.029 nan 8.310 nan 0.000 0.476 38 L N 5.302 126.515 121.223 -0.018 0.000 2.541 38 L HA 0.678 5.020 4.340 0.004 0.000 0.266 38 L C -1.669 175.227 176.870 0.042 0.000 0.966 38 L CA -0.258 54.580 54.840 -0.003 0.000 0.871 38 L CB 1.660 43.717 42.059 -0.004 0.000 1.232 38 L HN 0.506 nan 8.230 nan 0.000 0.408 39 V N 3.277 123.216 119.914 0.041 0.000 2.417 39 V HA 0.389 4.511 4.120 0.004 0.000 0.291 39 V C -0.510 175.620 176.094 0.060 0.000 1.024 39 V CA -0.665 61.668 62.300 0.055 0.000 0.861 39 V CB 1.805 33.661 31.823 0.054 0.000 0.985 39 V HN 0.744 nan 8.190 nan 0.000 0.436 40 D N 4.372 124.811 120.400 0.065 0.000 2.339 40 D HA 0.182 4.824 4.640 0.004 0.000 0.256 40 D C 0.961 177.298 176.300 0.061 0.000 1.214 40 D CA -0.145 53.897 54.000 0.070 0.000 0.877 40 D CB 1.115 41.959 40.800 0.074 0.000 1.111 40 D HN 0.280 nan 8.370 nan 0.000 0.478 41 K N 1.989 122.427 120.400 0.064 0.000 2.305 41 K HA -0.033 4.289 4.320 0.004 0.000 0.199 41 K C 1.838 178.453 176.600 0.025 0.000 1.047 41 K CA 0.822 57.135 56.287 0.042 0.000 0.976 41 K CB -0.441 32.081 32.500 0.037 0.000 0.765 41 K HN 0.646 nan 8.250 nan 0.000 0.474 42 T N -1.163 113.413 114.554 0.037 0.000 2.857 42 T HA -0.101 4.251 4.350 0.004 0.000 0.266 42 T C 1.978 176.698 174.700 0.034 0.000 1.048 42 T CA 1.744 63.861 62.100 0.029 0.000 1.139 42 T CB -0.443 68.454 68.868 0.048 0.000 0.874 42 T HN 0.250 nan 8.240 nan 0.000 0.455 43 T N -1.816 112.765 114.554 0.044 0.000 3.044 43 T HA 0.193 4.545 4.350 0.004 0.000 0.250 43 T C 0.980 175.696 174.700 0.026 0.000 1.081 43 T CA 0.310 62.434 62.100 0.039 0.000 1.040 43 T CB -0.551 68.347 68.868 0.049 0.000 0.962 43 T HN 0.357 nan 8.240 nan 0.000 0.506 44 N N 0.282 118.998 118.700 0.026 0.000 2.747 44 N HA -0.138 4.604 4.740 0.004 0.000 0.249 44 N C -0.886 174.635 175.510 0.019 0.000 1.107 44 N CA 0.502 53.565 53.050 0.021 0.000 0.707 44 N CB -1.909 36.585 38.487 0.012 0.000 1.054 44 N HN 0.464 nan 8.380 nan 0.000 0.555 45 V N 1.179 121.106 119.914 0.023 0.000 2.394 45 V HA 0.309 4.431 4.120 0.004 0.000 0.282 45 V C 0.686 176.800 176.094 0.033 0.000 1.031 45 V CA -0.581 61.726 62.300 0.011 0.000 0.881 45 V CB 1.623 33.441 31.823 -0.009 0.000 0.982 45 V HN 0.292 nan 8.190 nan 0.000 0.451 46 Q N 3.716 123.536 119.800 0.034 0.000 2.313 46 Q HA 0.294 4.636 4.340 0.004 0.000 0.266 46 Q C 0.170 176.222 176.000 0.087 0.000 0.989 46 Q CA 0.463 56.302 55.803 0.061 0.000 0.890 46 Q CB 1.078 29.853 28.738 0.063 0.000 1.200 46 Q HN 0.687 nan 8.270 nan 0.000 0.396 47 L N 3.055 124.359 121.223 0.136 0.000 2.408 47 L HA 0.239 4.581 4.340 0.004 0.000 0.215 47 L C 0.199 177.266 176.870 0.327 0.000 1.081 47 L CA 0.080 55.068 54.840 0.247 0.000 0.840 47 L CB 0.022 42.250 42.059 0.281 0.000 1.002 47 L HN 0.499 nan 8.230 nan 0.000 0.468 48 L N -0.077 121.258 121.223 0.188 0.000 2.334 48 L HA 0.395 4.737 4.340 0.004 0.000 0.272 48 L C 0.357 177.306 176.870 0.131 0.000 1.020 48 L CA -0.607 54.301 54.840 0.113 0.000 0.812 48 L CB 1.656 43.714 42.059 -0.001 0.000 1.264 48 L HN 0.020 nan 8.230 nan 0.000 0.439 49 R N 2.328 122.903 120.500 0.125 0.000 2.351 49 R HA 0.147 4.489 4.340 0.004 0.000 0.318 49 R C -0.693 175.778 176.300 0.284 0.000 1.055 49 R CA -0.094 56.114 56.100 0.180 0.000 0.968 49 R CB 0.384 30.738 30.300 0.090 0.000 0.974 49 R HN 0.602 nan 8.270 nan 0.000 0.439 50 E N 5.678 126.036 120.200 0.262 0.000 2.214 50 E HA 0.338 4.691 4.350 0.004 0.000 0.274 50 E C -2.219 174.433 176.600 0.086 0.000 0.977 50 E CA -2.089 54.440 56.400 0.214 0.000 0.827 50 E CB 1.675 31.485 29.700 0.184 0.000 1.130 50 E HN 0.511 nan 8.360 nan 0.000 0.394 51 P HA 0.094 nan 4.420 nan 0.000 0.277 51 P C -0.458 176.730 177.300 -0.186 0.000 1.240 51 P CA -0.049 62.660 63.100 -0.652 0.000 0.798 51 P CB 1.066 32.224 31.700 -0.904 0.000 0.979 52 E N -0.163 119.968 120.200 -0.114 0.000 2.447 52 E HA 0.053 4.405 4.350 0.004 0.000 0.195 52 E C 0.419 176.989 176.600 -0.050 0.000 1.028 52 E CA 0.546 56.917 56.400 -0.049 0.000 0.876 52 E CB 0.344 30.044 29.700 0.002 0.000 0.885 52 E HN 0.624 nan 8.360 nan 0.000 0.500 53 T N -4.255 110.268 114.554 -0.052 0.000 2.868 53 T HA 0.564 4.916 4.350 0.004 0.000 0.306 53 T C 0.774 175.477 174.700 0.004 0.000 1.224 53 T CA -0.383 61.710 62.100 -0.011 0.000 1.012 53 T CB 1.722 70.599 68.868 0.015 0.000 1.221 53 T HN -0.129 nan 8.240 nan 0.000 0.499 54 A N 0.496 123.369 122.820 0.088 0.000 1.902 54 A HA -0.046 4.276 4.320 0.004 0.000 0.217 54 A C 2.116 179.706 177.584 0.010 0.000 1.181 54 A CA 2.027 54.132 52.037 0.114 0.000 0.623 54 A CB -1.106 18.105 19.000 0.351 0.000 0.818 54 A HN 1.028 nan 8.150 nan 0.000 0.443 55 E N -0.380 119.888 120.200 0.114 0.000 2.118 55 E HA -0.193 4.159 4.350 0.004 0.000 0.195 55 E C 2.141 178.771 176.600 0.049 0.000 0.992 55 E CA 1.317 57.797 56.400 0.133 0.000 0.804 55 E CB -0.177 29.586 29.700 0.105 0.000 0.741 55 E HN 0.540 nan 8.360 nan 0.000 0.458 56 S N -0.631 115.070 115.700 0.001 0.000 2.368 56 S HA -0.166 4.306 4.470 0.004 0.000 0.225 56 S C 1.592 176.165 174.600 -0.046 0.000 1.030 56 S CA 1.121 59.324 58.200 0.004 0.000 0.999 56 S CB -0.463 62.736 63.200 -0.001 0.000 0.844 56 S HN 0.483 nan 8.310 nan 0.000 0.459 57 F N 2.270 121.984 119.950 -0.394 0.000 2.102 57 F HA -0.109 4.420 4.527 0.003 0.000 0.298 57 F C 2.347 177.868 175.800 -0.465 0.000 1.105 57 F CA 2.075 59.746 58.000 -0.548 0.000 1.239 57 F CB -0.565 37.806 39.000 -1.048 0.000 0.991 57 F HN 0.331 nan 8.300 nan 0.000 0.474 58 H N -0.741 118.161 119.070 -0.280 0.000 2.457 58 H HA -0.121 4.437 4.556 0.003 0.000 0.294 58 H C 1.718 176.934 175.328 -0.188 0.000 1.064 58 H CA 1.545 57.473 56.048 -0.200 0.000 1.330 58 H CB -0.618 29.182 29.762 0.064 0.000 1.395 58 H HN 0.376 nan 8.280 nan 0.000 0.541 59 D N 0.794 121.167 120.400 -0.046 0.000 2.117 59 D HA -0.092 4.551 4.640 0.004 0.000 0.198 59 D C 0.568 176.792 176.300 -0.127 0.000 0.982 59 D CA 1.478 55.458 54.000 -0.034 0.000 0.828 59 D CB 0.226 41.030 40.800 0.007 0.000 0.967 59 D HN 0.375 nan 8.370 nan 0.000 0.464 60 T N -2.440 111.983 114.554 -0.218 0.000 3.418 60 T HA 0.367 4.719 4.350 0.004 0.000 0.315 60 T C -2.339 172.053 174.700 -0.513 0.000 1.447 60 T CA -1.298 60.621 62.100 -0.301 0.000 1.641 60 T CB 1.637 70.366 68.868 -0.232 0.000 0.904 60 T HN -0.096 nan 8.240 nan 0.000 0.640 61 P HA 0.056 nan 4.420 nan 0.000 0.245 61 P C 1.168 178.089 177.300 -0.632 0.000 1.212 61 P CA 0.375 62.808 63.100 -1.112 0.000 0.774 61 P CB -0.109 30.848 31.700 -1.238 0.000 0.999 62 T N -4.018 110.132 114.554 -0.673 0.000 3.069 62 T HA 0.238 4.590 4.350 0.004 0.000 0.252 62 T C 1.103 175.315 174.700 -0.813 0.000 1.053 62 T CA 0.013 61.652 62.100 -0.768 0.000 0.964 62 T CB -0.551 67.703 68.868 -1.023 0.000 1.005 62 T HN 0.032 nan 8.240 nan 0.000 0.532 63 L N 0.278 121.105 121.223 -0.660 0.000 3.066 63 L HA 0.495 4.837 4.340 0.004 0.000 0.265 63 L C -0.996 175.338 176.870 -0.894 0.000 1.232 63 L CA -0.614 53.773 54.840 -0.754 0.000 1.031 63 L CB 0.199 41.802 42.059 -0.761 0.000 1.379 63 L HN 0.212 nan 8.230 nan 0.000 0.563 64 Y N -0.722 119.463 120.300 -0.192 0.000 2.524 64 Y HA 0.664 5.216 4.550 0.003 0.000 0.347 64 Y C 1.004 176.900 175.900 -0.007 0.000 1.005 64 Y CA -0.385 57.685 58.100 -0.051 0.000 1.025 64 Y CB 1.584 40.121 38.460 0.129 0.000 1.275 64 Y HN 0.117 nan 8.280 nan 0.000 0.460 65 G N 2.128 111.005 108.800 0.128 0.000 2.583 65 G HA2 -0.288 3.674 3.960 0.004 0.000 0.292 65 G HA3 -0.288 3.674 3.960 0.004 0.000 0.292 65 G C -0.495 174.372 174.900 -0.055 0.000 1.203 65 G CA 0.269 45.380 45.100 0.019 0.000 0.987 65 G HN 0.685 nan 8.290 nan 0.000 0.554 66 I N 2.193 122.747 120.570 -0.027 0.000 2.668 66 I HA 0.304 4.476 4.170 0.004 0.000 0.276 66 I C -2.576 173.612 176.117 0.119 0.000 1.139 66 I CA -1.584 59.716 61.300 0.001 0.000 1.133 66 I CB 2.025 39.978 38.000 -0.079 0.000 1.327 66 I HN 0.096 nan 8.210 nan 0.000 0.520 67 P HA 0.279 nan 4.420 nan 0.000 0.275 67 P C -0.369 177.083 177.300 0.253 0.000 1.227 67 P CA -0.011 63.191 63.100 0.171 0.000 0.781 67 P CB 0.940 32.648 31.700 0.013 0.000 0.906 68 I N 3.378 124.117 120.570 0.281 0.000 2.321 68 I HA 0.249 4.421 4.170 0.004 0.000 0.291 68 I C -0.005 176.267 176.117 0.258 0.000 0.998 68 I CA -0.427 61.040 61.300 0.278 0.000 1.227 68 I CB 0.530 38.718 38.000 0.313 0.000 1.368 68 I HN 0.041 nan 8.210 nan 0.000 0.466 69 L N 7.346 128.624 121.223 0.092 0.000 2.313 69 L HA 0.415 4.757 4.340 0.004 0.000 0.273 69 L C -0.859 176.023 176.870 0.020 0.000 1.028 69 L CA -0.262 54.609 54.840 0.051 0.000 0.871 69 L CB 0.500 42.487 42.059 -0.120 0.000 1.242 69 L HN 0.498 nan 8.230 nan 0.000 0.434 70 F N 6.268 126.179 119.950 -0.065 0.000 2.532 70 F HA 0.564 5.093 4.527 0.003 0.000 0.365 70 F C -2.426 173.207 175.800 -0.279 0.000 1.112 70 F CA -2.058 55.852 58.000 -0.150 0.000 1.082 70 F CB 1.475 40.465 39.000 -0.016 0.000 1.319 70 F HN 0.198 nan 8.300 nan 0.000 0.457 71 P HA 0.358 nan 4.420 nan 0.000 0.278 71 P C -2.976 174.085 177.300 -0.398 0.000 1.266 71 P CA -2.082 60.576 63.100 -0.738 0.000 0.807 71 P CB 0.763 31.993 31.700 -0.784 0.000 1.094 72 P HA 0.089 nan 4.420 nan 0.000 0.290 72 P C 0.225 177.362 177.300 -0.272 0.000 1.276 72 P CA 0.255 63.055 63.100 -0.501 0.000 0.808 72 P CB 0.545 31.514 31.700 -1.217 0.000 0.966 73 N N 1.889 120.588 118.700 -0.001 0.000 1.476 73 N HA -0.185 4.557 4.740 0.004 0.000 0.130 73 N C -0.397 175.012 175.510 -0.168 0.000 0.863 73 N CA 0.555 53.516 53.050 -0.148 0.000 0.896 73 N CB -0.590 37.954 38.487 0.095 0.000 1.018 73 N HN 0.493 nan 8.380 nan 0.000 0.624 74 R N 0.577 121.007 120.500 -0.117 0.000 2.486 74 R HA 0.687 5.029 4.340 0.004 0.000 0.286 74 R C -0.359 175.918 176.300 -0.038 0.000 0.999 74 R CA -0.362 55.683 56.100 -0.092 0.000 0.993 74 R CB 0.764 31.004 30.300 -0.100 0.000 1.084 74 R HN 0.401 nan 8.270 nan 0.000 0.487 75 I N 0.861 121.447 120.570 0.027 0.000 2.447 75 I HA 0.113 4.285 4.170 0.004 0.000 0.287 75 I C 0.026 176.155 176.117 0.020 0.000 1.023 75 I CA -0.638 60.649 61.300 -0.021 0.000 1.083 75 I CB 2.121 40.103 38.000 -0.030 0.000 1.245 75 I HN 0.547 nan 8.210 nan 0.000 0.434 76 S N 5.462 121.154 115.700 -0.012 0.000 2.596 76 S HA -0.044 4.428 4.470 0.004 0.000 0.298 76 S C 0.599 175.247 174.600 0.080 0.000 1.255 76 S CA 0.435 58.655 58.200 0.033 0.000 1.083 76 S CB -0.162 63.048 63.200 0.015 0.000 0.837 76 S HN 0.767 nan 8.310 nan 0.000 0.499 77 D N 3.246 123.713 120.400 0.111 0.000 3.077 77 D HA -0.204 4.438 4.640 0.004 0.000 0.217 77 D C 0.909 177.256 176.300 0.078 0.000 1.162 77 D CA 1.626 55.691 54.000 0.109 0.000 0.943 77 D CB -1.701 39.233 40.800 0.224 0.000 1.122 77 D HN 1.269 nan 8.370 nan 0.000 0.413 78 G N -0.226 108.638 108.800 0.107 0.000 2.180 78 G HA2 -0.323 3.639 3.960 0.004 0.000 0.263 78 G HA3 -0.323 3.639 3.960 0.004 0.000 0.263 78 G C 0.421 175.370 174.900 0.081 0.000 0.989 78 G CA 1.619 46.816 45.100 0.162 0.000 0.692 78 G HN 1.152 nan 8.290 nan 0.000 0.526 79 T N -1.591 113.009 114.554 0.076 0.000 2.841 79 T HA 0.827 5.179 4.350 0.004 0.000 0.283 79 T C -0.489 174.243 174.700 0.052 0.000 1.000 79 T CA -0.300 61.787 62.100 -0.021 0.000 0.977 79 T CB 2.446 71.341 68.868 0.045 0.000 0.979 79 T HN 1.571 nan 8.240 nan 0.000 0.446 80 F N -1.075 118.769 119.950 -0.177 0.000 2.713 80 F HA 0.827 5.355 4.527 0.003 0.000 0.311 80 F C -0.930 174.872 175.800 0.004 0.000 1.141 80 F CA -1.244 56.683 58.000 -0.122 0.000 0.939 80 F CB 1.319 40.193 39.000 -0.211 0.000 1.325 80 F HN 0.663 nan 8.300 nan 0.000 0.453 81 S N 1.456 117.259 115.700 0.173 0.000 2.501 81 S HA 0.803 5.275 4.470 0.004 0.000 0.301 81 S C -1.797 173.041 174.600 0.397 0.000 1.096 81 S CA -0.438 57.861 58.200 0.166 0.000 1.063 81 S CB 0.944 64.192 63.200 0.081 0.000 1.042 81 S HN 0.799 nan 8.310 nan 0.000 0.494 82 F N 4.641 124.741 119.950 0.250 0.000 2.653 82 F HA 0.508 5.036 4.527 0.003 0.000 0.327 82 F C 0.261 176.184 175.800 0.206 0.000 1.195 82 F CA -0.550 57.611 58.000 0.268 0.000 0.993 82 F CB 0.951 40.192 39.000 0.401 0.000 1.259 82 F HN 0.831 nan 8.300 nan 0.000 0.478 83 R N 4.348 124.516 120.500 -0.553 0.000 3.405 83 R HA -0.209 4.133 4.340 0.004 0.000 0.258 83 R C 1.042 177.263 176.300 -0.133 0.000 1.030 83 R CA 1.052 56.905 56.100 -0.412 0.000 0.691 83 R CB -1.803 28.150 30.300 -0.579 0.000 1.093 83 R HN 1.619 nan 8.270 nan 0.000 0.448 84 G N -0.547 108.214 108.800 -0.065 0.000 2.225 84 G HA2 -0.368 3.595 3.960 0.004 0.000 0.254 84 G HA3 -0.368 3.595 3.960 0.004 0.000 0.254 84 G C 0.133 175.028 174.900 -0.008 0.000 0.988 84 G CA 0.496 45.580 45.100 -0.028 0.000 0.625 84 G HN 0.408 nan 8.290 nan 0.000 0.527 85 R N 0.895 121.414 120.500 0.031 0.000 2.312 85 R HA 0.537 4.879 4.340 0.004 0.000 0.311 85 R C -0.663 175.592 176.300 -0.074 0.000 1.004 85 R CA -0.260 55.818 56.100 -0.036 0.000 0.902 85 R CB 1.156 31.441 30.300 -0.025 0.000 1.073 85 R HN 0.142 nan 8.270 nan 0.000 0.457 86 T N 3.297 117.731 114.554 -0.201 0.000 2.799 86 T HA 0.321 4.673 4.350 0.004 0.000 0.286 86 T C -0.703 173.683 174.700 -0.523 0.000 0.973 86 T CA -0.221 61.704 62.100 -0.292 0.000 1.035 86 T CB 0.305 69.029 68.868 -0.239 0.000 0.932 86 T HN 0.264 nan 8.240 nan 0.000 0.469 87 Y N 1.843 121.705 120.300 -0.731 0.000 2.420 87 Y HA 0.404 4.956 4.550 0.003 0.000 0.334 87 Y C 0.786 176.236 175.900 -0.751 0.000 1.094 87 Y CA -0.888 56.804 58.100 -0.680 0.000 1.126 87 Y CB 1.212 39.032 38.460 -1.066 0.000 1.217 87 Y HN 0.585 nan 8.280 nan 0.000 0.462 88 H N 3.794 122.925 119.070 0.101 0.000 2.991 88 H HA 0.264 4.822 4.556 0.004 0.000 0.304 88 H C -1.200 174.359 175.328 0.385 0.000 1.040 88 H CA -0.745 55.389 56.048 0.143 0.000 1.410 88 H CB 0.498 30.308 29.762 0.081 0.000 1.529 88 H HN 0.414 nan 8.280 nan 0.000 0.509 89 F N 1.163 121.229 119.950 0.194 0.000 2.377 89 F HA 0.130 4.659 4.527 0.003 0.000 0.328 89 F C 1.077 176.987 175.800 0.184 0.000 1.094 89 F CA -0.968 57.113 58.000 0.136 0.000 1.093 89 F CB 0.621 39.499 39.000 -0.203 0.000 1.214 89 F HN 0.347 nan 8.300 nan 0.000 0.518 90 D N 1.487 122.141 120.400 0.424 0.000 2.443 90 D HA 0.092 4.734 4.640 0.004 0.000 0.239 90 D C 0.275 176.781 176.300 0.344 0.000 1.136 90 D CA 0.478 54.686 54.000 0.346 0.000 0.879 90 D CB 0.621 41.633 40.800 0.353 0.000 1.195 90 D HN 0.255 nan 8.370 nan 0.000 0.443 91 I N 3.295 123.968 120.570 0.173 0.000 2.241 91 I HA 0.002 4.174 4.170 0.004 0.000 0.294 91 I C 1.367 177.517 176.117 0.055 0.000 1.145 91 I CA -0.354 60.983 61.300 0.063 0.000 1.261 91 I CB 0.003 37.924 38.000 -0.133 0.000 1.475 91 I HN 0.281 nan 8.210 nan 0.000 0.533 92 N N 4.513 123.249 118.700 0.061 0.000 2.422 92 N HA -0.098 4.644 4.740 0.004 0.000 0.181 92 N C 0.537 176.044 175.510 -0.004 0.000 1.080 92 N CA 0.246 53.318 53.050 0.036 0.000 0.893 92 N CB 0.328 38.842 38.487 0.045 0.000 0.973 92 N HN 0.570 nan 8.380 nan 0.000 0.456 93 E N 1.139 121.321 120.200 -0.030 0.000 2.042 93 E HA 0.118 4.470 4.350 0.004 0.000 0.260 93 E C 0.266 176.870 176.600 0.006 0.000 0.975 93 E CA -0.477 55.905 56.400 -0.030 0.000 0.799 93 E CB 0.537 30.197 29.700 -0.066 0.000 1.131 93 E HN -0.019 nan 8.360 nan 0.000 0.423 94 K N 2.661 123.076 120.400 0.024 0.000 2.062 94 K HA -0.114 4.208 4.320 0.004 0.000 0.205 94 K C 1.261 177.908 176.600 0.079 0.000 1.051 94 K CA 1.222 57.541 56.287 0.054 0.000 0.941 94 K CB -0.014 32.517 32.500 0.051 0.000 0.719 94 K HN 0.566 nan 8.250 nan 0.000 0.440 95 D N 1.142 121.575 120.400 0.055 0.000 2.144 95 D HA -0.165 4.477 4.640 0.004 0.000 0.199 95 D C 1.217 177.558 176.300 0.068 0.000 0.984 95 D CA 1.295 55.328 54.000 0.055 0.000 0.834 95 D CB -0.327 40.495 40.800 0.037 0.000 0.955 95 D HN 0.157 nan 8.370 nan 0.000 0.465 96 K N -1.182 119.257 120.400 0.066 0.000 2.404 96 K HA 0.018 4.340 4.320 0.004 0.000 0.194 96 K C -0.034 176.655 176.600 0.148 0.000 1.023 96 K CA -0.016 56.315 56.287 0.075 0.000 1.094 96 K CB -0.060 32.461 32.500 0.035 0.000 0.841 96 K HN 0.253 nan 8.250 nan 0.000 0.523 97 H N 1.178 120.260 119.070 0.020 0.000 2.748 97 H HA -0.142 4.416 4.556 0.004 0.000 0.322 97 H C -1.200 174.155 175.328 0.044 0.000 1.208 97 H CA 0.280 56.349 56.048 0.036 0.000 1.151 97 H CB -1.051 28.732 29.762 0.035 0.000 1.505 97 H HN 0.247 nan 8.280 nan 0.000 0.429 98 N N 0.656 119.361 118.700 0.007 0.000 2.292 98 N HA 0.136 4.878 4.740 0.004 0.000 0.303 98 N C -0.377 175.141 175.510 0.014 0.000 1.140 98 N CA -0.645 52.408 53.050 0.005 0.000 0.788 98 N CB 1.278 39.757 38.487 -0.014 0.000 1.361 98 N HN 0.397 nan 8.380 nan 0.000 0.489 99 H N 0.466 119.539 119.070 0.004 0.000 2.652 99 H HA 0.487 5.045 4.556 0.004 0.000 0.349 99 H C -1.008 174.309 175.328 -0.017 0.000 1.099 99 H CA -0.062 56.015 56.048 0.049 0.000 1.417 99 H CB 0.586 30.445 29.762 0.162 0.000 1.457 99 H HN 0.306 nan 8.280 nan 0.000 0.568 100 L N 5.707 126.451 121.223 -0.798 0.000 2.441 100 L HA 0.286 4.628 4.340 0.004 0.000 0.270 100 L C -0.921 175.639 176.870 -0.517 0.000 0.973 100 L CA -0.208 54.279 54.840 -0.590 0.000 0.842 100 L CB 0.807 42.608 42.059 -0.431 0.000 1.239 100 L HN 0.997 nan 8.230 nan 0.000 0.406 101 H N 2.668 121.592 119.070 -0.245 0.000 3.428 101 H HA -0.117 4.441 4.556 0.003 0.000 0.204 101 H C 0.837 176.219 175.328 0.090 0.000 1.078 101 H CA 1.207 57.208 56.048 -0.079 0.000 1.183 101 H CB -1.448 28.232 29.762 -0.136 0.000 1.132 101 H HN 1.359 nan 8.280 nan 0.000 0.323 102 G N -0.510 108.379 108.800 0.149 0.000 2.553 102 G HA2 -0.258 3.704 3.960 0.004 0.000 0.242 102 G HA3 -0.258 3.704 3.960 0.004 0.000 0.242 102 G C 0.447 175.244 174.900 -0.172 0.000 1.277 102 G CA 0.315 45.316 45.100 -0.165 0.000 0.910 102 G HN 0.186 nan 8.290 nan 0.000 0.576 103 F N -0.089 119.929 119.950 0.112 0.000 2.724 103 F HA 0.463 4.991 4.527 0.003 0.000 0.306 103 F C 2.203 177.955 175.800 -0.079 0.000 1.100 103 F CA 0.346 58.332 58.000 -0.023 0.000 1.255 103 F CB 0.263 39.228 39.000 -0.058 0.000 1.072 103 F HN 0.224 nan 8.300 nan 0.000 0.589 104 L N -1.029 120.291 121.223 0.162 0.000 2.817 104 L HA 0.054 4.396 4.340 0.004 0.000 0.248 104 L C 1.675 178.763 176.870 0.364 0.000 1.133 104 L CA 0.108 55.102 54.840 0.258 0.000 0.935 104 L CB -0.384 41.913 42.059 0.397 0.000 1.266 104 L HN 0.164 nan 8.230 nan 0.000 0.535 105 Y N -2.163 118.352 120.300 0.358 0.000 2.571 105 Y HA -0.005 4.547 4.550 0.003 0.000 0.294 105 Y C 1.589 177.707 175.900 0.364 0.000 1.141 105 Y CA 0.651 58.930 58.100 0.298 0.000 1.308 105 Y CB -0.856 37.677 38.460 0.122 0.000 1.002 105 Y HN 0.156 nan 8.280 nan 0.000 0.551 106 H N -0.020 119.056 119.070 0.009 0.000 2.637 106 H HA 0.287 4.845 4.556 0.003 0.000 0.245 106 H C -0.502 174.924 175.328 0.163 0.000 1.190 106 H CA -0.429 55.713 56.048 0.157 0.000 0.934 106 H CB 0.505 30.297 29.762 0.050 0.000 1.950 106 H HN 0.163 nan 8.280 nan 0.000 0.614 107 E N 1.003 121.399 120.200 0.326 0.000 2.281 107 E HA 0.190 4.542 4.350 0.004 0.000 0.262 107 E C -0.690 176.141 176.600 0.386 0.000 0.933 107 E CA -0.918 55.623 56.400 0.236 0.000 0.809 107 E CB 2.494 32.255 29.700 0.102 0.000 1.242 107 E HN 0.193 nan 8.360 nan 0.000 0.418 108 K N 1.418 121.973 120.400 0.259 0.000 2.312 108 K HA 0.191 4.513 4.320 0.004 0.000 0.287 108 K C -1.078 175.701 176.600 0.299 0.000 1.062 108 K CA -0.338 56.126 56.287 0.294 0.000 0.934 108 K CB 0.437 33.039 32.500 0.170 0.000 1.027 108 K HN 0.225 nan 8.250 nan 0.000 0.478 109 W N 2.595 123.945 121.300 0.083 0.000 2.516 109 W HA 0.341 5.003 4.660 0.003 0.000 0.343 109 W C 0.134 176.680 176.519 0.045 0.000 1.094 109 W CA -0.736 56.646 57.345 0.061 0.000 1.250 109 W CB 0.643 30.151 29.460 0.080 0.000 1.308 109 W HN 0.474 nan 8.180 nan 0.000 0.588 110 N N 0.689 119.541 118.700 0.254 0.000 2.509 110 N HA 0.314 5.056 4.740 0.004 0.000 0.287 110 N C -1.008 174.601 175.510 0.165 0.000 1.121 110 N CA -0.521 52.622 53.050 0.155 0.000 0.977 110 N CB 1.564 40.104 38.487 0.088 0.000 1.167 110 N HN 0.033 nan 8.380 nan 0.000 0.476 111 V N 2.112 122.091 119.914 0.110 0.000 2.432 111 V HA 0.085 4.207 4.120 0.004 0.000 0.271 111 V C 1.452 177.589 176.094 0.071 0.000 1.046 111 V CA -0.290 62.064 62.300 0.090 0.000 0.945 111 V CB 1.041 32.895 31.823 0.053 0.000 0.992 111 V HN 0.624 nan 8.190 nan 0.000 0.471 112 V N 1.603 121.561 119.914 0.074 0.000 3.612 112 V HA 0.407 4.529 4.120 0.004 0.000 0.268 112 V C 0.528 176.645 176.094 0.039 0.000 1.365 112 V CA 0.336 62.668 62.300 0.053 0.000 1.044 112 V CB 0.523 32.379 31.823 0.055 0.000 0.820 112 V HN 0.752 nan 8.190 nan 0.000 0.444 113 T N 2.046 116.625 114.554 0.041 0.000 3.032 113 T HA 0.629 4.981 4.350 0.004 0.000 0.312 113 T C -0.577 174.138 174.700 0.025 0.000 1.078 113 T CA 0.153 62.270 62.100 0.028 0.000 1.028 113 T CB 1.874 70.756 68.868 0.024 0.000 1.091 113 T HN 0.580 nan 8.240 nan 0.000 0.457 114 T N 0.374 114.937 114.554 0.014 0.000 2.949 114 T HA 0.763 5.115 4.350 0.004 0.000 0.300 114 T C -0.967 173.734 174.700 0.001 0.000 0.988 114 T CA -0.955 61.148 62.100 0.005 0.000 0.993 114 T CB 1.703 70.572 68.868 0.001 0.000 0.984 114 T HN 0.636 nan 8.240 nan 0.000 0.442 115 K N 2.503 122.901 120.400 -0.004 0.000 2.523 115 K HA 0.479 4.801 4.320 0.004 0.000 0.257 115 K C -1.533 175.061 176.600 -0.011 0.000 0.932 115 K CA -0.566 55.718 56.287 -0.004 0.000 0.812 115 K CB 2.182 34.680 32.500 -0.003 0.000 1.326 115 K HN 0.748 nan 8.250 nan 0.000 0.433 116 Q N 1.530 121.327 119.800 -0.005 0.000 2.347 116 Q HA 0.407 4.749 4.340 0.004 0.000 0.271 116 Q C -0.996 175.006 176.000 0.003 0.000 1.064 116 Q CA -0.889 54.911 55.803 -0.004 0.000 0.800 116 Q CB 2.537 31.276 28.738 0.002 0.000 1.304 116 Q HN 0.826 nan 8.270 nan 0.000 0.438 117 T N -3.134 111.422 114.554 0.005 0.000 2.804 117 T HA 0.277 4.629 4.350 0.004 0.000 0.290 117 T C -0.010 174.700 174.700 0.016 0.000 1.099 117 T CA -0.707 61.398 62.100 0.009 0.000 1.011 117 T CB 1.067 69.937 68.868 0.004 0.000 1.291 117 T HN 0.341 nan 8.240 nan 0.000 0.523 118 D N 0.164 120.575 120.400 0.018 0.000 2.309 118 D HA -0.028 4.614 4.640 0.004 0.000 0.212 118 D C 1.523 177.839 176.300 0.026 0.000 0.968 118 D CA 0.813 54.828 54.000 0.026 0.000 0.882 118 D CB 0.240 41.055 40.800 0.024 0.000 0.918 118 D HN 0.508 nan 8.370 nan 0.000 0.503 119 E N -0.189 120.021 120.200 0.016 0.000 2.251 119 E HA 0.198 4.550 4.350 0.004 0.000 0.194 119 E C 1.161 177.769 176.600 0.014 0.000 0.964 119 E CA 0.333 56.741 56.400 0.012 0.000 0.868 119 E CB 1.037 30.736 29.700 -0.003 0.000 0.828 119 E HN 0.157 nan 8.360 nan 0.000 0.481 120 G N 0.228 109.033 108.800 0.009 0.000 2.667 120 G HA2 0.345 4.307 3.960 0.004 0.000 0.294 120 G HA3 0.345 4.307 3.960 0.004 0.000 0.294 120 G C -1.749 173.150 174.900 -0.001 0.000 1.467 120 G CA -0.505 44.602 45.100 0.011 0.000 0.852 120 G HN -0.007 nan 8.290 nan 0.000 0.521 121 V N 2.125 122.035 119.914 -0.006 0.000 2.394 121 V HA 0.773 4.896 4.120 0.004 0.000 0.282 121 V C -0.442 175.638 176.094 -0.023 0.000 1.031 121 V CA -0.691 61.588 62.300 -0.035 0.000 0.881 121 V CB 0.663 32.431 31.823 -0.091 0.000 0.982 121 V HN 0.532 nan 8.190 nan 0.000 0.451 122 I N 6.648 127.206 120.570 -0.020 0.000 2.466 122 I HA 0.543 4.715 4.170 0.004 0.000 0.289 122 I C -0.877 175.247 176.117 0.012 0.000 1.026 122 I CA -0.780 60.520 61.300 -0.000 0.000 1.078 122 I CB 2.175 40.169 38.000 -0.010 0.000 1.249 122 I HN 0.297 nan 8.210 nan 0.000 0.429 123 V N 5.590 125.538 119.914 0.057 0.000 2.531 123 V HA 0.425 4.547 4.120 0.004 0.000 0.301 123 V C -0.431 175.750 176.094 0.144 0.000 1.034 123 V CA -0.643 61.708 62.300 0.085 0.000 0.865 123 V CB 1.981 33.845 31.823 0.068 0.000 0.995 123 V HN 0.683 nan 8.190 nan 0.000 0.424 124 E N 2.318 122.577 120.200 0.098 0.000 2.199 124 E HA 0.676 5.028 4.350 0.004 0.000 0.269 124 E C -0.652 176.027 176.600 0.133 0.000 0.899 124 E CA -0.627 55.826 56.400 0.088 0.000 0.772 124 E CB 2.581 32.308 29.700 0.045 0.000 1.155 124 E HN 0.820 nan 8.360 nan 0.000 0.408 125 T N -0.426 114.235 114.554 0.178 0.000 2.924 125 T HA 0.647 4.999 4.350 0.004 0.000 0.291 125 T C -0.482 174.448 174.700 0.383 0.000 1.045 125 T CA -0.892 61.370 62.100 0.271 0.000 1.015 125 T CB 2.292 71.332 68.868 0.288 0.000 1.103 125 T HN 0.497 nan 8.240 nan 0.000 0.496 126 E N 0.445 120.901 120.200 0.428 0.000 2.372 126 E HA 0.646 4.998 4.350 0.004 0.000 0.279 126 E C -1.977 174.616 176.600 -0.011 0.000 0.946 126 E CA -0.910 55.633 56.400 0.239 0.000 0.769 126 E CB 2.635 32.388 29.700 0.089 0.000 1.230 126 E HN 0.764 nan 8.360 nan 0.000 0.442 127 I N 2.503 122.803 120.570 -0.450 0.000 2.619 127 I HA 0.337 4.509 4.170 0.004 0.000 0.292 127 I C -1.767 174.095 176.117 -0.424 0.000 1.100 127 I CA -0.615 60.313 61.300 -0.620 0.000 1.043 127 I CB 1.751 38.940 38.000 -1.352 0.000 1.239 127 I HN 0.473 nan 8.210 nan 0.000 0.420 128 D N 6.913 127.157 120.400 -0.260 0.000 2.392 128 D HA 0.224 4.866 4.640 0.004 0.000 0.228 128 D C 0.556 176.759 176.300 -0.162 0.000 1.074 128 D CA -0.351 53.567 54.000 -0.136 0.000 0.838 128 D CB 1.669 42.454 40.800 -0.025 0.000 1.067 128 D HN 0.433 nan 8.370 nan 0.000 0.511 129 L N 3.108 124.238 121.223 -0.156 0.000 2.265 129 L HA -0.128 4.214 4.340 0.004 0.000 0.215 129 L C 2.510 179.282 176.870 -0.162 0.000 1.117 129 L CA 1.143 55.884 54.840 -0.166 0.000 0.782 129 L CB -0.733 41.254 42.059 -0.120 0.000 0.914 129 L HN 0.484 nan 8.230 nan 0.000 0.441 130 S N -1.136 114.458 115.700 -0.177 0.000 2.474 130 S HA -0.150 4.322 4.470 0.004 0.000 0.235 130 S C 1.496 175.966 174.600 -0.216 0.000 0.997 130 S CA 0.852 58.884 58.200 -0.279 0.000 0.949 130 S CB -0.396 62.427 63.200 -0.627 0.000 0.766 130 S HN 0.598 nan 8.310 nan 0.000 0.517 131 E N 0.457 120.555 120.200 -0.169 0.000 2.465 131 E HA 0.264 4.616 4.350 0.004 0.000 0.191 131 E C -0.520 176.013 176.600 -0.113 0.000 1.053 131 E CA -0.026 56.298 56.400 -0.128 0.000 0.869 131 E CB 0.129 29.767 29.700 -0.104 0.000 0.977 131 E HN 0.549 nan 8.360 nan 0.000 0.483 132 L N 1.574 122.718 121.223 -0.131 0.000 2.356 132 L HA 0.260 4.602 4.340 0.004 0.000 0.264 132 L C -1.964 174.839 176.870 -0.111 0.000 1.029 132 L CA -1.805 52.967 54.840 -0.113 0.000 0.897 132 L CB 1.178 43.153 42.059 -0.139 0.000 1.256 132 L HN -0.164 nan 8.230 nan 0.000 0.444 133 P HA -0.180 nan 4.420 nan 0.000 0.217 133 P C 1.299 178.569 177.300 -0.050 0.000 1.150 133 P CA 1.297 64.359 63.100 -0.064 0.000 0.832 133 P CB 0.268 31.949 31.700 -0.031 0.000 0.787 134 H N -0.550 118.460 119.070 -0.101 0.000 2.428 134 H HA -0.034 4.524 4.556 0.004 0.000 0.296 134 H C 1.622 176.860 175.328 -0.150 0.000 1.062 134 H CA 0.988 56.983 56.048 -0.089 0.000 1.350 134 H CB -0.693 29.039 29.762 -0.051 0.000 1.403 134 H HN -0.204 nan 8.280 nan 0.000 0.533 135 V N 0.413 120.165 119.914 -0.271 0.000 2.427 135 V HA -0.218 3.904 4.120 0.004 0.000 0.248 135 V C 2.267 178.071 176.094 -0.484 0.000 1.051 135 V CA 1.682 63.641 62.300 -0.569 0.000 1.048 135 V CB -0.350 31.110 31.823 -0.606 0.000 0.666 135 V HN 0.475 nan 8.190 nan 0.000 0.456 136 Q N 0.071 119.692 119.800 -0.300 0.000 2.224 136 Q HA -0.155 4.187 4.340 0.004 0.000 0.203 136 Q C 2.260 178.134 176.000 -0.210 0.000 0.970 136 Q CA 1.164 56.827 55.803 -0.233 0.000 0.865 136 Q CB -0.266 28.360 28.738 -0.186 0.000 0.922 136 Q HN 0.626 nan 8.270 nan 0.000 0.445 137 K N 0.359 120.625 120.400 -0.223 0.000 2.147 137 K HA -0.169 4.154 4.320 0.004 0.000 0.205 137 K C 2.066 178.588 176.600 -0.130 0.000 1.049 137 K CA 1.235 57.415 56.287 -0.177 0.000 0.936 137 K CB 0.083 32.466 32.500 -0.195 0.000 0.722 137 K HN 0.276 nan 8.250 nan 0.000 0.446 138 Q N -1.261 118.437 119.800 -0.170 0.000 2.259 138 Q HA 0.048 4.390 4.340 0.004 0.000 0.201 138 Q C -0.074 176.093 176.000 0.278 0.000 0.938 138 Q CA 0.448 56.271 55.803 0.032 0.000 0.872 138 Q CB 0.432 29.100 28.738 -0.118 0.000 0.971 138 Q HN 0.104 nan 8.270 nan 0.000 0.494 139 F N 2.241 122.105 119.950 -0.143 0.000 2.931 139 F HA 0.315 4.844 4.527 0.003 0.000 0.375 139 F C -2.620 173.098 175.800 -0.138 0.000 1.243 139 F CA -2.633 55.395 58.000 0.047 0.000 1.206 139 F CB 1.781 40.695 39.000 -0.142 0.000 1.643 139 F HN -0.176 nan 8.300 nan 0.000 0.593 140 P HA 0.179 nan 4.420 nan 0.000 0.219 140 P C -1.044 175.824 177.300 -0.720 0.000 1.832 140 P CA 0.370 63.182 63.100 -0.480 0.000 1.014 140 P CB -0.081 31.389 31.700 -0.384 0.000 1.939 141 H N -0.178 118.695 119.070 -0.328 0.000 2.768 141 H HA 0.202 4.761 4.556 0.004 0.000 0.371 141 H C -0.430 174.834 175.328 -0.107 0.000 1.151 141 H CA -0.625 55.266 56.048 -0.260 0.000 1.165 141 H CB 1.673 31.062 29.762 -0.621 0.000 1.722 141 H HN 0.349 nan 8.280 nan 0.000 0.543 142 H N 1.291 120.410 119.070 0.081 0.000 2.799 142 H HA 0.444 5.003 4.556 0.004 0.000 0.225 142 H C -0.395 174.990 175.328 0.095 0.000 1.904 142 H CA -0.610 55.468 56.048 0.050 0.000 1.344 142 H CB -0.383 29.414 29.762 0.058 0.000 1.744 142 H HN 0.589 nan 8.280 nan 0.000 0.542 143 A N 3.009 125.927 122.820 0.164 0.000 2.331 143 A HA 0.478 4.800 4.320 0.004 0.000 0.283 143 A C -0.541 177.054 177.584 0.019 0.000 1.142 143 A CA -0.477 51.606 52.037 0.076 0.000 0.812 143 A CB 0.837 19.762 19.000 -0.125 0.000 1.074 143 A HN 0.389 nan 8.150 nan 0.000 0.497 144 V N 2.788 122.675 119.914 -0.046 0.000 2.638 144 V HA 0.492 4.614 4.120 0.004 0.000 0.306 144 V C -0.576 175.386 176.094 -0.220 0.000 1.052 144 V CA -0.532 61.684 62.300 -0.140 0.000 0.885 144 V CB 1.798 33.565 31.823 -0.094 0.000 0.999 144 V HN 0.664 nan 8.190 nan 0.000 0.424 145 V N 4.904 124.629 119.914 -0.313 0.000 2.487 145 V HA 0.629 4.751 4.120 0.004 0.000 0.298 145 V C 0.007 176.073 176.094 -0.045 0.000 1.028 145 V CA -0.600 61.547 62.300 -0.254 0.000 0.860 145 V CB 1.739 33.324 31.823 -0.396 0.000 0.991 145 V HN 0.941 nan 8.190 nan 0.000 0.427 149 Y N 1.642 121.915 120.300 -0.045 0.000 2.331 149 Y HA 0.623 5.175 4.550 0.004 0.000 0.338 149 Y C 0.818 176.685 175.900 -0.055 0.000 0.976 149 Y CA -0.701 57.362 58.100 -0.061 0.000 1.137 149 Y CB 1.624 40.038 38.460 -0.077 0.000 1.172 149 Y HN 0.478 nan 8.280 nan 0.000 0.478 150 T N 5.239 119.858 114.554 0.108 0.000 2.881 150 T HA 0.525 4.877 4.350 0.004 0.000 0.291 150 T C -0.410 174.394 174.700 0.172 0.000 0.990 150 T CA -0.556 61.599 62.100 0.092 0.000 0.976 150 T CB 0.658 69.533 68.868 0.012 0.000 0.970 150 T HN 0.396 nan 8.240 nan 0.000 0.438 151 I N 3.498 124.123 120.570 0.093 0.000 2.321 151 I HA 0.464 4.636 4.170 0.004 0.000 0.291 151 I C 0.126 176.304 176.117 0.102 0.000 0.998 151 I CA -0.510 60.837 61.300 0.078 0.000 1.227 151 I CB 1.081 39.083 38.000 0.004 0.000 1.368 151 I HN 0.349 nan 8.210 nan 0.000 0.466 152 K N 7.337 127.828 120.400 0.151 0.000 2.535 152 K HA 0.352 4.674 4.320 0.004 0.000 0.250 152 K C -0.107 176.533 176.600 0.067 0.000 0.948 152 K CA -0.316 56.052 56.287 0.136 0.000 0.796 152 K CB 1.515 34.141 32.500 0.211 0.000 1.216 152 K HN 0.744 nan 8.250 nan 0.000 0.432 153 E N 1.123 121.319 120.200 -0.008 0.000 3.374 153 E HA -0.350 4.002 4.350 0.004 0.000 0.375 153 E C -0.122 176.283 176.600 -0.325 0.000 1.535 153 E CA 1.942 58.196 56.400 -0.243 0.000 1.664 153 E CB -0.834 28.748 29.700 -0.196 0.000 1.707 153 E HN 0.921 nan 8.360 nan 0.000 0.469 154 N N 1.470 119.977 118.700 -0.322 0.000 2.320 154 N HA 0.078 4.820 4.740 0.004 0.000 0.237 154 N C -0.807 174.631 175.510 -0.120 0.000 1.129 154 N CA 0.301 53.239 53.050 -0.186 0.000 0.854 154 N CB 0.788 39.177 38.487 -0.162 0.000 1.083 154 N HN 0.117 nan 8.380 nan 0.000 0.504 155 T N 1.081 115.550 114.554 -0.142 0.000 2.861 155 T HA 0.353 4.705 4.350 0.004 0.000 0.287 155 T C -0.896 173.660 174.700 -0.240 0.000 1.003 155 T CA -0.653 61.282 62.100 -0.275 0.000 0.977 155 T CB 2.064 70.610 68.868 -0.537 0.000 0.996 155 T HN 0.113 nan 8.240 nan 0.000 0.448 156 L N 4.142 125.219 121.223 -0.243 0.000 2.255 156 L HA 0.597 4.939 4.340 0.004 0.000 0.289 156 L C -1.320 175.406 176.870 -0.240 0.000 1.046 156 L CA -0.446 54.310 54.840 -0.141 0.000 0.816 156 L CB -0.454 41.560 42.059 -0.075 0.000 1.197 156 L HN 0.492 nan 8.230 nan 0.000 0.427 157 F N 4.534 124.466 119.950 -0.029 0.000 2.412 157 F HA 0.422 4.952 4.527 0.004 0.000 0.348 157 F C 0.575 176.308 175.800 -0.112 0.000 1.102 157 F CA -0.183 57.768 58.000 -0.081 0.000 1.196 157 F CB 0.879 39.739 39.000 -0.234 0.000 1.144 157 F HN 0.428 nan 8.300 nan 0.000 0.541 158 K N 4.101 124.585 120.400 0.140 0.000 2.664 158 K HA 0.339 4.661 4.320 0.004 0.000 0.234 158 K C -1.620 175.117 176.600 0.227 0.000 0.980 158 K CA -0.443 55.873 56.287 0.049 0.000 0.996 158 K CB 0.423 32.922 32.500 -0.002 0.000 1.190 158 K HN 0.798 nan 8.250 nan 0.000 0.479 159 H N 1.376 120.430 119.070 -0.027 0.000 2.469 159 H HA 0.545 5.103 4.556 0.004 0.000 0.342 159 H C -0.833 174.528 175.328 0.055 0.000 1.115 159 H CA -1.356 54.733 56.048 0.069 0.000 1.204 159 H CB 2.117 31.912 29.762 0.055 0.000 1.492 159 H HN 0.613 nan 8.280 nan 0.000 0.499 160 A N 2.776 125.769 122.820 0.289 0.000 2.287 160 A HA 0.385 4.708 4.320 0.004 0.000 0.317 160 A C -0.277 177.372 177.584 0.109 0.000 1.220 160 A CA -0.674 51.492 52.037 0.214 0.000 0.835 160 A CB 0.663 19.854 19.000 0.318 0.000 1.180 160 A HN 0.674 nan 8.150 nan 0.000 0.500 161 T N 2.824 117.403 114.554 0.041 0.000 2.756 161 T HA 0.499 4.851 4.350 0.004 0.000 0.290 161 T C 0.231 174.861 174.700 -0.118 0.000 0.985 161 T CA -0.197 61.884 62.100 -0.031 0.000 0.955 161 T CB 0.753 69.616 68.868 -0.009 0.000 0.930 161 T HN 0.419 nan 8.240 nan 0.000 0.451 165 K N 0.575 120.925 120.400 -0.082 0.000 2.417 165 K HA 0.279 4.602 4.320 0.004 0.000 0.196 165 K C 1.034 177.564 176.600 -0.117 0.000 1.023 165 K CA 0.002 56.130 56.287 -0.266 0.000 1.122 165 K CB 0.690 32.750 32.500 -0.733 0.000 0.850 165 K HN 0.474 nan 8.250 nan 0.000 0.521 166 G N 0.581 109.435 108.800 0.090 0.000 2.795 166 G HA2 0.173 4.135 3.960 0.004 0.000 0.267 166 G HA3 0.173 4.135 3.960 0.004 0.000 0.267 166 G C 0.057 175.036 174.900 0.131 0.000 1.362 166 G CA -0.444 44.766 45.100 0.184 0.000 1.048 166 G HN -0.015 nan 8.290 nan 0.000 0.547 167 K N -0.170 120.315 120.400 0.142 0.000 2.358 167 K HA 0.150 4.472 4.320 0.004 0.000 0.200 167 K C -0.002 176.667 176.600 0.115 0.000 1.030 167 K CA 0.138 56.486 56.287 0.102 0.000 1.097 167 K CB 0.550 33.098 32.500 0.080 0.000 0.862 167 K HN 0.593 nan 8.250 nan 0.000 0.534 168 E N 0.321 120.625 120.200 0.173 0.000 2.343 168 E HA 0.450 4.802 4.350 0.004 0.000 0.270 168 E C -1.123 175.581 176.600 0.172 0.000 0.895 168 E CA -0.942 55.571 56.400 0.188 0.000 0.767 168 E CB 1.315 31.165 29.700 0.250 0.000 1.248 168 E HN -0.057 nan 8.360 nan 0.000 0.440 169 A N 1.620 124.524 122.820 0.139 0.000 2.425 169 A HA 0.542 4.864 4.320 0.004 0.000 0.242 169 A C -0.465 177.153 177.584 0.056 0.000 1.077 169 A CA -0.254 51.818 52.037 0.058 0.000 0.781 169 A CB -0.313 18.784 19.000 0.161 0.000 1.020 169 A HN 0.583 nan 8.150 nan 0.000 0.494 170 F N -0.418 119.465 119.950 -0.112 0.000 2.601 170 F HA 0.789 5.320 4.527 0.005 0.000 0.309 170 F C -3.092 172.584 175.800 -0.207 0.000 1.089 170 F CA -3.197 54.592 58.000 -0.351 0.000 0.940 170 F CB 1.488 40.050 39.000 -0.730 0.000 1.273 170 F HN 0.325 nan 8.300 nan 0.000 0.450 171 P HA 0.289 nan 4.420 nan 0.000 0.281 171 P C -1.442 176.083 177.300 0.375 0.000 1.249 171 P CA -0.017 62.998 63.100 -0.140 0.000 0.810 171 P CB 1.479 32.832 31.700 -0.578 0.000 1.008 172 W N 0.558 121.909 121.300 0.085 0.000 3.066 172 W HA 0.711 5.372 4.660 0.002 0.000 0.330 172 W C -1.805 174.319 176.519 -0.657 0.000 1.253 172 W CA -1.058 56.117 57.345 -0.283 0.000 1.187 172 W CB 1.234 30.715 29.460 0.035 0.000 1.434 172 W HN 0.680 nan 8.180 nan 0.000 0.572 173 G N 1.089 109.045 108.800 -1.405 0.000 2.692 173 G HA2 0.712 4.674 3.960 0.004 0.000 0.291 173 G HA3 0.712 4.674 3.960 0.004 0.000 0.291 173 G C -2.544 171.892 174.900 -0.772 0.000 1.423 173 G CA -0.952 43.270 45.100 -1.463 0.000 0.843 173 G HN 0.757 nan 8.290 nan 0.000 0.486 174 I N -0.352 119.971 120.570 -0.412 0.000 2.894 174 I HA 0.809 4.982 4.170 0.004 0.000 0.302 174 I C 0.095 176.066 176.117 -0.244 0.000 1.188 174 I CA -0.624 60.582 61.300 -0.157 0.000 1.014 174 I CB 2.386 40.531 38.000 0.242 0.000 1.242 174 I HN 0.927 nan 8.210 nan 0.000 0.430 175 G N 3.740 112.348 108.800 -0.319 0.000 2.687 175 G HA2 0.625 4.587 3.960 0.004 0.000 0.291 175 G HA3 0.625 4.587 3.960 0.004 0.000 0.291 175 G C -2.377 172.272 174.900 -0.419 0.000 1.420 175 G CA -0.402 44.573 45.100 -0.208 0.000 0.796 175 G HN 0.415 nan 8.290 nan 0.000 0.485 176 Y N -0.928 119.517 120.300 0.241 0.000 2.462 176 Y HA 0.458 5.010 4.550 0.003 0.000 0.346 176 Y C 0.330 176.345 175.900 0.192 0.000 0.976 176 Y CA -0.919 57.298 58.100 0.195 0.000 1.044 176 Y CB 2.423 41.005 38.460 0.204 0.000 1.230 176 Y HN 0.577 nan 8.280 nan 0.000 0.455 177 H N 1.898 121.073 119.070 0.176 0.000 2.550 177 H HA 0.180 4.738 4.556 0.003 0.000 0.304 177 H C -0.436 174.915 175.328 0.038 0.000 1.086 177 H CA -0.125 55.956 56.048 0.055 0.000 1.089 177 H CB -0.135 29.530 29.762 -0.162 0.000 1.528 177 H HN 0.697 nan 8.280 nan 0.000 0.539 178 T N 1.709 116.375 114.554 0.187 0.000 2.656 178 T HA -0.073 4.279 4.350 0.004 0.000 0.258 178 T C 0.462 175.077 174.700 -0.142 0.000 1.020 178 T CA 0.876 62.936 62.100 -0.066 0.000 1.191 178 T CB 0.031 68.837 68.868 -0.103 0.000 1.004 178 T HN 0.289 nan 8.240 nan 0.000 0.498 179 T N 5.292 119.704 114.554 -0.237 0.000 2.963 179 T HA 0.418 4.770 4.350 0.004 0.000 0.343 179 T C -0.225 174.400 174.700 -0.126 0.000 1.146 179 T CA -0.484 61.543 62.100 -0.122 0.000 1.016 179 T CB -0.162 68.599 68.868 -0.179 0.000 1.046 179 T HN 0.305 nan 8.240 nan 0.000 0.496 180 F N 2.092 122.132 119.950 0.149 0.000 2.385 180 F HA 0.481 5.010 4.527 0.003 0.000 0.336 180 F C 1.008 176.962 175.800 0.256 0.000 1.100 180 F CA -1.623 56.486 58.000 0.181 0.000 1.116 180 F CB 0.485 39.605 39.000 0.199 0.000 1.166 180 F HN 0.373 nan 8.300 nan 0.000 0.511 181 I N 3.272 124.114 120.570 0.453 0.000 2.683 181 I HA -0.064 4.108 4.170 0.004 0.000 0.286 181 I C -0.615 175.782 176.117 0.466 0.000 1.175 181 I CA 0.771 62.286 61.300 0.359 0.000 1.429 181 I CB 0.108 38.231 38.000 0.205 0.000 1.371 181 I HN 0.430 nan 8.210 nan 0.000 0.569 182 F N 9.285 129.354 119.950 0.198 0.000 3.090 182 F HA 0.372 4.901 4.527 0.004 0.000 0.381 182 F C -2.454 173.381 175.800 0.058 0.000 1.231 182 F CA -1.985 56.113 58.000 0.163 0.000 1.177 182 F CB 1.318 40.388 39.000 0.117 0.000 1.598 182 F HN 0.205 nan 8.300 nan 0.000 0.589 183 P HA 0.218 nan 4.420 nan 0.000 0.279 183 P C 0.147 177.195 177.300 -0.420 0.000 1.318 183 P CA 0.090 63.046 63.100 -0.240 0.000 0.819 183 P CB 1.384 32.968 31.700 -0.193 0.000 0.927 184 A N 4.528 127.204 122.820 -0.240 0.000 2.121 184 A HA -0.148 4.174 4.320 0.004 0.000 0.218 184 A C 1.877 179.345 177.584 -0.193 0.000 1.154 184 A CA 0.995 52.921 52.037 -0.185 0.000 0.679 184 A CB -0.672 18.334 19.000 0.010 0.000 0.795 184 A HN 0.567 nan 8.150 nan 0.000 0.458 185 E N 0.589 120.681 120.200 -0.181 0.000 2.347 185 E HA -0.113 4.239 4.350 0.004 0.000 0.196 185 E C 1.425 177.906 176.600 -0.198 0.000 1.008 185 E CA 1.644 57.955 56.400 -0.148 0.000 0.852 185 E CB -0.368 29.276 29.700 -0.092 0.000 0.783 185 E HN 0.630 nan 8.360 nan 0.000 0.505 186 S N -0.978 114.537 115.700 -0.308 0.000 2.663 186 S HA 0.231 4.703 4.470 0.004 0.000 0.247 186 S C 0.907 175.247 174.600 -0.434 0.000 1.074 186 S CA -0.448 57.483 58.200 -0.448 0.000 0.955 186 S CB 0.371 63.121 63.200 -0.750 0.000 0.901 186 S HN 0.041 nan 8.310 nan 0.000 0.505 187 S N 1.393 116.796 115.700 -0.494 0.000 2.654 187 S HA 0.754 5.226 4.470 0.004 0.000 0.283 187 S C -0.619 173.823 174.600 -0.262 0.000 1.180 187 S CA -0.664 57.235 58.200 -0.502 0.000 1.021 187 S CB 1.075 63.788 63.200 -0.811 0.000 1.018 187 S HN 0.380 nan 8.310 nan 0.000 0.532 188 L N 1.628 122.867 121.223 0.027 0.000 2.341 188 L HA 0.671 5.013 4.340 0.004 0.000 0.267 188 L C -1.206 175.915 176.870 0.419 0.000 1.009 188 L CA -0.761 54.225 54.840 0.244 0.000 0.819 188 L CB 1.474 43.635 42.059 0.171 0.000 1.323 188 L HN 0.578 nan 8.230 nan 0.000 0.425 189 F N 1.363 121.417 119.950 0.174 0.000 2.540 189 F HA 0.671 5.200 4.527 0.003 0.000 0.317 189 F C -0.276 175.499 175.800 -0.041 0.000 1.104 189 F CA -0.409 57.607 58.000 0.026 0.000 0.913 189 F CB 1.951 40.882 39.000 -0.115 0.000 1.170 189 F HN 0.464 nan 8.300 nan 0.000 0.450 190 S N 5.955 121.096 115.700 -0.932 0.000 2.599 190 S HA 0.912 5.384 4.470 0.004 0.000 0.287 190 S C -1.907 171.999 174.600 -1.158 0.000 1.105 190 S CA -0.756 56.951 58.200 -0.821 0.000 0.899 190 S CB 2.154 65.121 63.200 -0.388 0.000 1.100 190 S HN 0.920 nan 8.310 nan 0.000 0.482 191 L N 1.196 121.970 121.223 -0.748 0.000 2.505 191 L HA 0.596 4.939 4.340 0.004 0.000 0.259 191 L C -0.186 176.436 176.870 -0.413 0.000 0.952 191 L CA -0.136 54.278 54.840 -0.710 0.000 0.840 191 L CB 2.252 43.854 42.059 -0.762 0.000 1.358 191 L HN 1.024 nan 8.230 nan 0.000 0.409 192 T N 1.849 116.148 114.554 -0.425 0.000 3.455 192 T HA 0.779 5.131 4.350 0.004 0.000 0.286 192 T C -0.047 174.564 174.700 -0.148 0.000 1.157 192 T CA 0.228 62.173 62.100 -0.258 0.000 1.090 192 T CB -0.381 68.377 68.868 -0.183 0.000 1.112 192 T HN 0.979 nan 8.240 nan 0.000 0.779 193 A N 2.145 124.929 122.820 -0.059 0.000 2.547 193 A HA 0.648 4.970 4.320 0.004 0.000 0.297 193 A C -0.077 177.613 177.584 0.178 0.000 1.056 193 A CA -0.842 51.233 52.037 0.062 0.000 0.688 193 A CB 1.425 20.467 19.000 0.070 0.000 1.282 193 A HN 0.429 nan 8.150 nan 0.000 0.400 194 D N 0.259 120.746 120.400 0.145 0.000 2.455 194 D HA 0.130 4.772 4.640 0.004 0.000 0.228 194 D C 0.238 176.568 176.300 0.049 0.000 1.070 194 D CA 0.963 55.031 54.000 0.114 0.000 0.881 194 D CB 0.614 41.464 40.800 0.083 0.000 1.087 194 D HN 0.667 nan 8.370 nan 0.000 0.498 195 Q N 0.328 120.163 119.800 0.057 0.000 2.399 195 Q HA 0.533 4.875 4.340 0.004 0.000 0.276 195 Q C -0.557 175.466 176.000 0.037 0.000 1.098 195 Q CA -0.747 55.049 55.803 -0.012 0.000 0.827 195 Q CB 2.740 31.414 28.738 -0.106 0.000 1.386 195 Q HN -0.015 nan 8.270 nan 0.000 0.443 196 Q N -0.351 119.405 119.800 -0.074 0.000 2.501 196 Q HA 0.473 4.815 4.340 0.004 0.000 0.288 196 Q C -1.524 174.380 176.000 -0.160 0.000 1.051 196 Q CA -0.959 54.785 55.803 -0.099 0.000 0.788 196 Q CB 1.380 29.968 28.738 -0.249 0.000 1.469 196 Q HN 0.509 nan 8.270 nan 0.000 0.416 197 W N 1.424 122.688 121.300 -0.060 0.000 2.322 197 W HA 0.279 4.941 4.660 0.003 0.000 0.307 197 W C 0.332 176.810 176.519 -0.068 0.000 1.220 197 W CA -0.144 57.173 57.345 -0.047 0.000 1.210 197 W CB 0.908 30.342 29.460 -0.044 0.000 1.223 197 W HN 0.622 nan 8.180 nan 0.000 0.511 198 E N 3.873 124.162 120.200 0.148 0.000 2.415 198 E HA 0.127 4.479 4.350 0.004 0.000 0.263 198 E C -0.821 175.840 176.600 0.101 0.000 0.995 198 E CA -0.053 56.397 56.400 0.084 0.000 0.915 198 E CB 0.446 30.179 29.700 0.055 0.000 0.951 198 E HN 0.443 nan 8.360 nan 0.000 0.449 199 L N 3.985 125.242 121.223 0.057 0.000 2.334 199 L HA 0.321 4.663 4.340 0.004 0.000 0.273 199 L C 0.197 177.082 176.870 0.027 0.000 1.013 199 L CA -1.210 53.653 54.840 0.039 0.000 0.816 199 L CB 1.461 43.536 42.059 0.025 0.000 1.278 199 L HN 0.689 nan 8.230 nan 0.000 0.431 200 D N -0.036 120.375 120.400 0.018 0.000 2.440 200 D HA 0.034 4.676 4.640 0.004 0.000 0.269 200 D C 0.505 176.813 176.300 0.014 0.000 1.249 200 D CA -0.357 53.651 54.000 0.014 0.000 1.055 200 D CB 0.534 41.340 40.800 0.010 0.000 1.104 200 D HN 0.515 nan 8.370 nan 0.000 0.561 201 E N -1.459 118.749 120.200 0.014 0.000 2.478 201 E HA -0.030 4.322 4.350 0.004 0.000 0.198 201 E C 1.256 177.866 176.600 0.016 0.000 1.046 201 E CA 0.355 56.764 56.400 0.016 0.000 0.870 201 E CB 0.007 29.717 29.700 0.015 0.000 0.818 201 E HN 0.310 nan 8.360 nan 0.000 0.527 202 R N 0.247 120.754 120.500 0.012 0.000 2.388 202 R HA 0.211 4.553 4.340 0.004 0.000 0.247 202 R C 0.315 176.614 176.300 -0.002 0.000 0.931 202 R CA -0.032 56.074 56.100 0.010 0.000 1.082 202 R CB 0.152 30.461 30.300 0.014 0.000 1.135 202 R HN 0.052 nan 8.270 nan 0.000 0.525 203 L N 0.787 122.010 121.223 0.001 0.000 3.843 203 L HA -0.241 4.101 4.340 0.004 0.000 0.411 203 L C -0.687 176.167 176.870 -0.027 0.000 1.205 203 L CA 0.423 55.260 54.840 -0.005 0.000 0.945 203 L CB -1.508 40.549 42.059 -0.003 0.000 1.929 203 L HN 0.243 nan 8.230 nan 0.000 0.934 204 L N -0.181 121.023 121.223 -0.031 0.000 2.322 204 L HA 0.559 4.901 4.340 0.004 0.000 0.279 204 L C -1.976 174.862 176.870 -0.053 0.000 1.036 204 L CA -2.003 52.799 54.840 -0.062 0.000 0.807 204 L CB 1.102 43.128 42.059 -0.056 0.000 1.226 204 L HN -0.264 nan 8.230 nan 0.000 0.433 205 P HA 0.013 nan 4.420 nan 0.000 0.268 205 P C 0.663 177.967 177.300 0.007 0.000 1.204 205 P CA -0.146 62.935 63.100 -0.033 0.000 0.768 205 P CB 0.697 32.288 31.700 -0.181 0.000 0.842 206 T N -0.211 114.383 114.554 0.066 0.000 3.035 206 T HA 0.107 4.459 4.350 0.004 0.000 0.268 206 T C 1.414 176.164 174.700 0.083 0.000 1.109 206 T CA 0.973 63.106 62.100 0.056 0.000 1.119 206 T CB -0.795 68.105 68.868 0.054 0.000 0.900 206 T HN 0.616 nan 8.240 nan 0.000 0.503 207 G N 0.977 109.883 108.800 0.177 0.000 2.218 207 G HA2 -0.183 3.779 3.960 0.004 0.000 0.216 207 G HA3 -0.183 3.779 3.960 0.004 0.000 0.216 207 G C -0.022 175.013 174.900 0.225 0.000 0.994 207 G CA -0.170 45.077 45.100 0.245 0.000 0.637 207 G HN 0.645 nan 8.290 nan 0.000 0.505 208 K N 0.594 121.079 120.400 0.141 0.000 2.205 208 K HA 0.694 5.016 4.320 0.004 0.000 0.279 208 K C 0.397 176.966 176.600 -0.052 0.000 1.027 208 K CA -0.434 55.871 56.287 0.031 0.000 0.932 208 K CB 1.627 34.138 32.500 0.018 0.000 1.032 208 K HN 0.214 nan 8.250 nan 0.000 0.466 212 V N 5.700 125.544 119.914 -0.116 0.000 2.439 212 V HA 0.244 4.366 4.120 0.004 0.000 0.271 212 V C -1.350 174.559 176.094 -0.309 0.000 1.040 212 V CA -0.824 61.333 62.300 -0.237 0.000 1.002 212 V CB 1.120 32.811 31.823 -0.221 0.000 1.000 212 V HN 0.613 nan 8.190 nan 0.000 0.477 213 P HA -0.117 nan 4.420 nan 0.000 0.216 213 P C 0.694 177.945 177.300 -0.082 0.000 1.150 213 P CA 1.350 64.387 63.100 -0.105 0.000 0.837 213 P CB 0.015 31.733 31.700 0.030 0.000 0.786 214 Y N -1.250 119.052 120.300 0.004 0.000 2.683 214 Y HA 0.352 4.904 4.550 0.004 0.000 0.297 214 Y C 1.625 177.463 175.900 -0.104 0.000 1.147 214 Y CA -0.950 57.134 58.100 -0.027 0.000 1.274 214 Y CB -1.278 37.186 38.460 0.007 0.000 1.143 214 Y HN -0.059 nan 8.280 nan 0.000 0.527 215 K N 0.020 120.243 120.400 -0.294 0.000 2.103 215 K HA -0.208 4.114 4.320 0.004 0.000 0.207 215 K C 1.059 177.260 176.600 -0.665 0.000 1.048 215 K CA 1.819 57.834 56.287 -0.453 0.000 0.930 215 K CB -0.144 32.132 32.500 -0.374 0.000 0.716 215 K HN 0.231 nan 8.250 nan 0.000 0.444 216 E N 1.285 121.276 120.200 -0.348 0.000 2.051 216 E HA -0.138 4.214 4.350 0.004 0.000 0.192 216 E C 2.272 178.778 176.600 -0.157 0.000 0.991 216 E CA 1.488 57.740 56.400 -0.247 0.000 0.799 216 E CB -0.408 29.244 29.700 -0.080 0.000 0.748 216 E HN 0.517 nan 8.360 nan 0.000 0.449 217 A N 1.234 124.015 122.820 -0.066 0.000 1.933 217 A HA -0.158 4.165 4.320 0.004 0.000 0.218 217 A C 2.244 179.820 177.584 -0.014 0.000 1.175 217 A CA 1.266 53.302 52.037 -0.002 0.000 0.628 217 A CB -0.564 18.472 19.000 0.060 0.000 0.814 217 A HN 0.238 nan 8.150 nan 0.000 0.444 218 L N -0.521 120.680 121.223 -0.037 0.000 2.141 218 L HA -0.123 4.219 4.340 0.004 0.000 0.209 218 L C 2.122 178.933 176.870 -0.098 0.000 1.094 218 L CA 2.126 56.928 54.840 -0.062 0.000 0.763 218 L CB -0.728 41.301 42.059 -0.051 0.000 0.908 218 L HN 0.601 nan 8.230 nan 0.000 0.437 219 H N -1.388 117.615 119.070 -0.112 0.000 2.436 219 H HA -0.027 4.532 4.556 0.004 0.000 0.294 219 H C 1.784 177.035 175.328 -0.128 0.000 1.048 219 H CA 1.037 57.001 56.048 -0.140 0.000 1.353 219 H CB 0.280 29.981 29.762 -0.102 0.000 1.414 219 H HN 0.453 nan 8.280 nan 0.000 0.536 220 E N 0.456 120.668 120.200 0.020 0.000 2.158 220 E HA 0.111 4.463 4.350 0.004 0.000 0.191 220 E C 0.920 177.493 176.600 -0.045 0.000 0.982 220 E CA 0.380 56.771 56.400 -0.015 0.000 0.823 220 E CB 0.471 30.166 29.700 -0.008 0.000 0.766 220 E HN 0.490 nan 8.360 nan 0.000 0.468 224 L N 2.511 123.788 121.223 0.090 0.000 2.628 224 L HA 0.305 4.647 4.340 0.004 0.000 0.229 224 L C 1.257 178.094 176.870 -0.055 0.000 1.137 224 L CA -0.192 54.656 54.840 0.012 0.000 0.909 224 L CB -0.048 42.023 42.059 0.021 0.000 1.137 224 L HN 0.088 nan 8.230 nan 0.000 0.470 225 R N 0.375 120.812 120.500 -0.105 0.000 2.640 225 R HA 0.004 4.346 4.340 0.004 0.000 0.270 225 R C 0.332 176.451 176.300 -0.303 0.000 1.024 225 R CA 0.085 55.993 56.100 -0.319 0.000 1.085 225 R CB 0.064 30.090 30.300 -0.457 0.000 0.963 225 R HN 0.273 nan 8.270 nan 0.000 0.426 226 H N -1.599 117.450 119.070 -0.035 0.000 3.415 226 H HA -0.180 4.378 4.556 0.004 0.000 0.213 226 H C -0.407 174.889 175.328 -0.053 0.000 1.091 226 H CA 1.149 57.173 56.048 -0.039 0.000 1.182 226 H CB -1.044 28.699 29.762 -0.031 0.000 1.160 226 H HN 0.499 nan 8.280 nan 0.000 0.319 227 K N 1.392 121.780 120.400 -0.020 0.000 2.358 227 K HA 0.339 4.661 4.320 0.004 0.000 0.260 227 K C -0.286 176.274 176.600 -0.066 0.000 0.956 227 K CA -0.294 55.963 56.287 -0.050 0.000 0.834 227 K CB 1.333 33.763 32.500 -0.118 0.000 1.102 227 K HN 0.100 nan 8.250 nan 0.000 0.431 228 Q N 4.304 124.079 119.800 -0.042 0.000 2.340 228 Q HA 0.340 4.682 4.340 0.004 0.000 0.259 228 Q C -0.857 175.128 176.000 -0.025 0.000 0.964 228 Q CA -0.492 55.276 55.803 -0.059 0.000 0.900 228 Q CB 1.459 30.176 28.738 -0.036 0.000 1.228 228 Q HN 0.408 nan 8.270 nan 0.000 0.449 229 L N 2.284 123.478 121.223 -0.048 0.000 2.329 229 L HA 0.468 4.811 4.340 0.004 0.000 0.279 229 L C -0.350 176.575 176.870 0.092 0.000 1.014 229 L CA -0.451 54.410 54.840 0.036 0.000 0.814 229 L CB 1.460 43.545 42.059 0.044 0.000 1.257 229 L HN 0.562 nan 8.230 nan 0.000 0.424 230 D N 1.617 122.110 120.400 0.155 0.000 3.118 230 D HA 0.233 4.875 4.640 0.004 0.000 0.259 230 D C -1.466 174.904 176.300 0.118 0.000 1.292 230 D CA -0.324 53.818 54.000 0.236 0.000 0.784 230 D CB 0.663 41.641 40.800 0.297 0.000 1.413 230 D HN 0.387 nan 8.370 nan 0.000 0.583 231 D N -0.325 120.124 120.400 0.082 0.000 2.619 231 D HA 0.442 5.084 4.640 0.004 0.000 0.241 231 D C -0.412 175.795 176.300 -0.153 0.000 1.087 231 D CA -0.549 53.386 54.000 -0.109 0.000 0.851 231 D CB 2.493 43.115 40.800 -0.296 0.000 1.474 231 D HN -0.118 nan 8.370 nan 0.000 0.478 232 V N 2.746 122.557 119.914 -0.171 0.000 2.311 232 V HA 0.377 4.499 4.120 0.004 0.000 0.275 232 V C -0.573 175.572 176.094 0.085 0.000 1.022 232 V CA -0.665 61.648 62.300 0.020 0.000 0.830 232 V CB -0.318 31.545 31.823 0.068 0.000 1.012 232 V HN 0.383 nan 8.190 nan 0.000 0.452 233 F N 4.184 124.342 119.950 0.346 0.000 2.385 233 F HA 0.526 5.055 4.527 0.003 0.000 0.336 233 F C 0.093 176.169 175.800 0.461 0.000 1.100 233 F CA -0.748 57.452 58.000 0.335 0.000 1.116 233 F CB 1.366 40.521 39.000 0.259 0.000 1.166 233 F HN 0.305 nan 8.300 nan 0.000 0.511 234 L N 2.733 124.261 121.223 0.507 0.000 2.281 234 L HA 0.364 4.707 4.340 0.004 0.000 0.285 234 L C 0.016 177.070 176.870 0.306 0.000 1.074 234 L CA 0.089 55.173 54.840 0.407 0.000 0.817 234 L CB 0.452 42.587 42.059 0.126 0.000 1.168 234 L HN 0.538 nan 8.230 nan 0.000 0.434 235 S N 2.438 118.312 115.700 0.290 0.000 2.546 235 S HA -0.007 4.465 4.470 0.004 0.000 0.290 235 S C 1.336 176.039 174.600 0.173 0.000 1.290 235 S CA 0.318 58.693 58.200 0.291 0.000 1.069 235 S CB 0.541 63.947 63.200 0.344 0.000 0.846 235 S HN 0.849 nan 8.310 nan 0.000 0.495 236 S N 2.506 118.284 115.700 0.130 0.000 2.561 236 S HA -0.114 4.358 4.470 0.004 0.000 0.225 236 S C 1.457 176.101 174.600 0.073 0.000 0.977 236 S CA 0.154 58.393 58.200 0.065 0.000 0.926 236 S CB -0.588 62.614 63.200 0.004 0.000 0.769 236 S HN 0.788 nan 8.310 nan 0.000 0.533 237 Y N 3.551 123.868 120.300 0.029 0.000 2.114 237 Y HA -0.284 4.268 4.550 0.003 0.000 0.282 237 Y C 2.620 178.532 175.900 0.020 0.000 1.165 237 Y CA 2.258 60.375 58.100 0.028 0.000 1.148 237 Y CB -0.786 37.712 38.460 0.064 0.000 0.972 237 Y HN 0.552 nan 8.280 nan 0.000 0.504 238 Q N -0.528 119.201 119.800 -0.120 0.000 2.291 238 Q HA -0.111 4.231 4.340 0.004 0.000 0.205 238 Q C 2.214 178.096 176.000 -0.197 0.000 0.970 238 Q CA 1.774 57.441 55.803 -0.226 0.000 0.876 238 Q CB -0.312 28.406 28.738 -0.034 0.000 0.935 238 Q HN 0.240 nan 8.270 nan 0.000 0.455 239 K N 0.717 121.040 120.400 -0.127 0.000 2.202 239 K HA 0.145 4.467 4.320 0.004 0.000 0.201 239 K C 1.716 178.247 176.600 -0.114 0.000 1.051 239 K CA 0.763 56.991 56.287 -0.099 0.000 0.977 239 K CB 0.154 32.619 32.500 -0.059 0.000 0.792 239 K HN 0.475 nan 8.250 nan 0.000 0.469 240 R N -0.930 119.495 120.500 -0.125 0.000 2.404 240 R HA 0.278 4.620 4.340 0.004 0.000 0.237 240 R C 1.199 177.425 176.300 -0.123 0.000 0.907 240 R CA 0.459 56.498 56.100 -0.102 0.000 1.063 240 R CB 0.725 30.982 30.300 -0.072 0.000 1.134 240 R HN 0.467 nan 8.270 nan 0.000 0.529 241 G N 0.751 109.407 108.800 -0.241 0.000 2.641 241 G HA2 -0.146 3.816 3.960 0.004 0.000 0.254 241 G HA3 -0.146 3.816 3.960 0.004 0.000 0.254 241 G C 0.430 175.366 174.900 0.060 0.000 1.315 241 G CA -0.049 44.910 45.100 -0.234 0.000 0.907 241 G HN 0.634 nan 8.290 nan 0.000 0.572 242 G N -1.308 107.594 108.800 0.169 0.000 2.498 242 G HA2 0.075 4.037 3.960 0.004 0.000 0.251 242 G HA3 0.075 4.037 3.960 0.004 0.000 0.251 242 G C 0.059 175.098 174.900 0.232 0.000 1.170 242 G CA 1.057 46.247 45.100 0.151 0.000 0.944 242 G HN 1.584 nan 8.290 nan 0.000 0.567 243 E N 0.520 120.790 120.200 0.117 0.000 2.250 243 E HA 0.565 4.918 4.350 0.004 0.000 0.269 243 E C -0.285 176.351 176.600 0.061 0.000 1.018 243 E CA -0.598 55.829 56.400 0.045 0.000 0.873 243 E CB 1.238 30.924 29.700 -0.024 0.000 1.134 243 E HN 0.438 nan 8.360 nan 0.000 0.403 244 N N 2.101 120.805 118.700 0.006 0.000 2.648 244 N HA 0.079 4.821 4.740 0.004 0.000 0.261 244 N C -2.014 173.580 175.510 0.141 0.000 1.138 244 N CA -0.349 52.763 53.050 0.103 0.000 0.804 244 N CB 0.431 38.964 38.487 0.077 0.000 1.237 244 N HN 0.555 nan 8.380 nan 0.000 0.532 245 Q N 1.091 120.847 119.800 -0.073 0.000 2.578 245 Q HA 0.736 5.078 4.340 0.004 0.000 0.284 245 Q C -1.863 173.748 176.000 -0.649 0.000 0.960 245 Q CA -1.297 54.379 55.803 -0.211 0.000 0.809 245 Q CB 0.975 29.658 28.738 -0.091 0.000 1.462 245 Q HN 0.277 nan 8.270 nan 0.000 0.392 246 A N 1.233 123.652 122.820 -0.669 0.000 2.340 246 A HA 0.814 5.136 4.320 0.004 0.000 0.331 246 A C -0.883 176.539 177.584 -0.271 0.000 1.140 246 A CA -0.665 51.013 52.037 -0.600 0.000 0.801 246 A CB 1.813 20.580 19.000 -0.389 0.000 1.234 246 A HN 0.460 nan 8.150 nan 0.000 0.469 247 V N 2.667 122.365 119.914 -0.359 0.000 2.638 247 V HA 0.420 4.542 4.120 0.004 0.000 0.306 247 V C -0.617 175.400 176.094 -0.129 0.000 1.052 247 V CA -0.188 61.989 62.300 -0.205 0.000 0.885 247 V CB 1.647 33.351 31.823 -0.198 0.000 0.999 247 V HN 0.766 nan 8.190 nan 0.000 0.424 248 I N 4.534 125.052 120.570 -0.086 0.000 2.354 248 I HA 0.390 4.562 4.170 0.004 0.000 0.292 248 I C -1.283 174.764 176.117 -0.118 0.000 0.989 248 I CA -0.708 60.567 61.300 -0.043 0.000 1.188 248 I CB 1.458 39.352 38.000 -0.177 0.000 1.342 248 I HN 0.616 nan 8.210 nan 0.000 0.457 249 Y N 6.585 126.774 120.300 -0.185 0.000 2.342 249 Y HA 0.389 4.941 4.550 0.003 0.000 0.338 249 Y C -0.468 175.301 175.900 -0.219 0.000 0.965 249 Y CA -0.823 57.165 58.100 -0.186 0.000 1.159 249 Y CB 0.393 38.794 38.460 -0.097 0.000 1.157 249 Y HN 0.419 nan 8.280 nan 0.000 0.486 250 H N 6.916 125.642 119.070 -0.573 0.000 2.690 250 H HA 0.199 4.757 4.556 0.004 0.000 0.289 250 H C 0.579 175.306 175.328 -1.002 0.000 1.089 250 H CA 0.004 55.679 56.048 -0.621 0.000 1.299 250 H CB 1.267 30.826 29.762 -0.339 0.000 1.405 250 H HN 0.856 nan 8.280 nan 0.000 0.463 251 Q N 1.637 120.928 119.800 -0.848 0.000 2.172 251 Q HA -0.096 4.246 4.340 0.004 0.000 0.200 251 Q C 1.047 176.651 176.000 -0.659 0.000 0.964 251 Q CA 0.844 56.151 55.803 -0.827 0.000 0.855 251 Q CB 0.405 28.842 28.738 -0.502 0.000 0.918 251 Q HN 0.607 nan 8.270 nan 0.000 0.444 252 H N -0.115 118.659 119.070 -0.494 0.000 2.372 252 H HA 0.108 4.666 4.556 0.004 0.000 0.301 252 H C 1.756 176.783 175.328 -0.501 0.000 1.065 252 H CA 1.240 57.026 56.048 -0.437 0.000 1.364 252 H CB -0.053 29.558 29.762 -0.252 0.000 1.406 252 H HN 0.253 nan 8.280 nan 0.000 0.521 253 A N 0.143 122.805 122.820 -0.264 0.000 2.169 253 A HA -0.049 4.273 4.320 0.004 0.000 0.212 253 A C -0.037 177.525 177.584 -0.038 0.000 1.153 253 A CA 0.212 52.174 52.037 -0.126 0.000 0.756 253 A CB -0.389 18.555 19.000 -0.094 0.000 0.813 253 A HN 0.585 nan 8.150 nan 0.000 0.471 254 H N -1.619 117.432 119.070 -0.031 0.000 2.770 254 H HA -0.137 4.421 4.556 0.003 0.000 0.309 254 H C -0.703 174.708 175.328 0.139 0.000 1.206 254 H CA 0.918 57.005 56.048 0.065 0.000 1.147 254 H CB -1.755 28.065 29.762 0.096 0.000 1.422 254 H HN 0.304 nan 8.280 nan 0.000 0.420 255 I N 0.726 121.381 120.570 0.142 0.000 2.509 255 I HA 0.281 4.454 4.170 0.004 0.000 0.293 255 I C 0.651 176.895 176.117 0.211 0.000 1.020 255 I CA -0.604 60.801 61.300 0.175 0.000 1.088 255 I CB 2.137 40.232 38.000 0.159 0.000 1.267 255 I HN -0.014 nan 8.210 nan 0.000 0.430 256 S N 6.438 122.257 115.700 0.198 0.000 2.472 256 S HA 0.679 5.151 4.470 0.004 0.000 0.303 256 S C -0.135 174.468 174.600 0.005 0.000 1.099 256 S CA -0.524 57.753 58.200 0.127 0.000 1.077 256 S CB 1.617 64.871 63.200 0.090 0.000 1.031 256 S HN 0.330 nan 8.310 nan 0.000 0.487 257 I N 3.424 123.938 120.570 -0.093 0.000 2.328 257 I HA 0.386 4.558 4.170 0.004 0.000 0.287 257 I C -0.808 175.238 176.117 -0.120 0.000 1.012 257 I CA -0.328 60.879 61.300 -0.155 0.000 1.195 257 I CB 0.745 38.518 38.000 -0.378 0.000 1.350 257 I HN 0.455 nan 8.210 nan 0.000 0.464 258 I N 6.955 127.493 120.570 -0.053 0.000 2.330 258 I HA 0.160 4.332 4.170 0.004 0.000 0.286 258 I C -0.806 175.368 176.117 0.095 0.000 1.025 258 I CA -0.661 60.633 61.300 -0.009 0.000 1.197 258 I CB 0.751 38.737 38.000 -0.023 0.000 1.358 258 I HN 0.461 nan 8.210 nan 0.000 0.467 259 Y N 7.797 128.097 120.300 0.000 0.000 2.595 259 Y HA 0.402 4.954 4.550 0.003 0.000 0.336 259 Y C -0.173 175.840 175.900 0.188 0.000 0.996 259 Y CA -1.349 56.832 58.100 0.135 0.000 1.260 259 Y CB 0.309 38.941 38.460 0.287 0.000 1.108 259 Y HN 0.454 nan 8.280 nan 0.000 0.509 260 K N 3.770 124.355 120.400 0.308 0.000 2.118 260 K HA 0.830 5.152 4.320 0.004 0.000 0.267 260 K C -0.844 175.818 176.600 0.103 0.000 0.991 260 K CA -0.760 55.631 56.287 0.173 0.000 0.916 260 K CB 1.374 33.937 32.500 0.105 0.000 1.041 260 K HN 0.598 nan 8.250 nan 0.000 0.455 261 A N 1.915 124.781 122.820 0.077 0.000 2.475 261 A HA 0.331 4.653 4.320 0.004 0.000 0.301 261 A C -1.063 176.568 177.584 0.078 0.000 1.059 261 A CA -0.928 51.062 52.037 -0.078 0.000 0.710 261 A CB 1.084 19.774 19.000 -0.517 0.000 1.288 261 A HN 0.840 nan 8.150 nan 0.000 0.408 262 D N 0.628 121.144 120.400 0.194 0.000 2.380 262 D HA 0.059 4.701 4.640 0.004 0.000 0.254 262 D C 1.130 177.495 176.300 0.108 0.000 1.288 262 D CA 0.271 54.344 54.000 0.122 0.000 1.008 262 D CB 0.374 41.245 40.800 0.118 0.000 1.099 262 D HN 0.563 nan 8.370 nan 0.000 0.537 263 E N -0.440 119.764 120.200 0.006 0.000 2.338 263 E HA -0.265 4.087 4.350 0.004 0.000 0.197 263 E C 1.467 178.113 176.600 0.076 0.000 1.007 263 E CA 1.077 57.507 56.400 0.050 0.000 0.849 263 E CB -0.463 29.325 29.700 0.147 0.000 0.774 263 E HN 0.664 nan 8.360 nan 0.000 0.506 264 Q N -0.345 119.463 119.800 0.014 0.000 2.224 264 Q HA -0.003 4.339 4.340 0.004 0.000 0.203 264 Q C 0.076 175.915 176.000 -0.269 0.000 0.970 264 Q CA 0.622 56.331 55.803 -0.157 0.000 0.865 264 Q CB -0.123 28.452 28.738 -0.272 0.000 0.922 264 Q HN 0.266 nan 8.270 nan 0.000 0.445 265 F N 1.061 120.991 119.950 -0.033 0.000 2.567 265 F HA 0.137 4.666 4.527 0.004 0.000 0.352 265 F C 1.079 176.813 175.800 -0.109 0.000 1.229 265 F CA 0.029 57.963 58.000 -0.111 0.000 1.228 265 F CB 0.380 39.230 39.000 -0.249 0.000 1.568 265 F HN -0.194 nan 8.300 nan 0.000 0.634 266 K N 0.910 121.300 120.400 -0.016 0.000 2.426 266 K HA 0.093 4.415 4.320 0.004 0.000 0.193 266 K C 0.061 176.353 176.600 -0.513 0.000 1.028 266 K CA 0.437 56.602 56.287 -0.203 0.000 1.047 266 K CB 0.205 32.555 32.500 -0.249 0.000 0.821 266 K HN 0.497 nan 8.250 nan 0.000 0.513 267 H N -1.732 117.463 119.070 0.208 0.000 2.961 267 H HA 0.205 4.764 4.556 0.003 0.000 0.371 267 H C -1.371 174.003 175.328 0.077 0.000 1.190 267 H CA -0.811 55.401 56.048 0.274 0.000 1.138 267 H CB 1.148 31.064 29.762 0.257 0.000 1.816 267 H HN -0.067 nan 8.280 nan 0.000 0.551 268 W N 0.914 122.357 121.300 0.238 0.000 2.781 268 W HA 0.451 5.113 4.660 0.003 0.000 0.333 268 W C -0.589 175.974 176.519 0.074 0.000 1.047 268 W CA -0.593 56.805 57.345 0.088 0.000 1.236 268 W CB 1.660 31.207 29.460 0.146 0.000 1.394 268 W HN 0.172 nan 8.180 nan 0.000 0.466 269 V N 4.304 124.181 119.914 -0.062 0.000 2.465 269 V HA 0.460 4.582 4.120 0.004 0.000 0.279 269 V C -0.247 175.976 176.094 0.216 0.000 1.045 269 V CA -0.845 61.459 62.300 0.006 0.000 0.938 269 V CB 1.200 32.863 31.823 -0.266 0.000 0.986 269 V HN 0.293 nan 8.190 nan 0.000 0.467 270 V N 5.802 125.916 119.914 0.334 0.000 2.409 270 V HA 0.439 4.561 4.120 0.004 0.000 0.291 270 V C -1.002 175.219 176.094 0.213 0.000 1.020 270 V CA -0.744 61.703 62.300 0.245 0.000 0.848 270 V CB 1.379 33.351 31.823 0.248 0.000 0.990 270 V HN 0.760 nan 8.190 nan 0.000 0.430 271 Y N 5.598 125.903 120.300 0.009 0.000 2.373 271 Y HA 0.578 5.130 4.550 0.004 0.000 0.336 271 Y C 0.270 176.183 175.900 0.021 0.000 0.979 271 Y CA -1.099 57.023 58.100 0.038 0.000 1.080 271 Y CB 2.071 40.582 38.460 0.085 0.000 1.190 271 Y HN 0.702 nan 8.280 nan 0.000 0.446 272 N N 4.294 122.625 118.700 -0.614 0.000 2.307 272 N HA 0.400 5.142 4.740 0.004 0.000 0.248 272 N C 0.406 175.432 175.510 -0.806 0.000 1.322 272 N CA 0.342 53.016 53.050 -0.627 0.000 0.861 272 N CB 0.181 38.422 38.487 -0.410 0.000 1.303 272 N HN 0.984 nan 8.380 nan 0.000 0.498 273 A N 2.096 124.146 122.820 -1.284 0.000 5.382 273 A HA -0.337 3.985 4.320 0.004 0.000 0.307 273 A C 0.800 178.192 177.584 -0.320 0.000 1.937 273 A CA 1.839 53.478 52.037 -0.663 0.000 0.715 273 A CB -1.960 16.825 19.000 -0.359 0.000 1.293 273 A HN 0.631 nan 8.150 nan 0.000 0.374 274 D N 0.566 120.839 120.400 -0.212 0.000 2.328 274 D HA 0.393 5.035 4.640 0.004 0.000 0.226 274 D C 1.376 177.585 176.300 -0.152 0.000 1.066 274 D CA 1.423 55.343 54.000 -0.133 0.000 0.861 274 D CB -0.495 40.261 40.800 -0.072 0.000 0.912 274 D HN 2.328 nan 8.370 nan 0.000 0.521 275 G N 0.701 109.363 108.800 -0.231 0.000 2.179 275 G HA2 -0.351 3.611 3.960 0.004 0.000 0.260 275 G HA3 -0.351 3.611 3.960 0.004 0.000 0.260 275 G C 0.842 175.640 174.900 -0.169 0.000 0.977 275 G CA 0.443 45.422 45.100 -0.201 0.000 0.641 275 G HN 0.485 nan 8.290 nan 0.000 0.533 276 K N -0.580 119.719 120.400 -0.170 0.000 2.438 276 K HA 0.210 4.532 4.320 0.004 0.000 0.205 276 K C 1.414 177.941 176.600 -0.123 0.000 1.033 276 K CA -0.158 56.058 56.287 -0.117 0.000 1.089 276 K CB 0.415 32.870 32.500 -0.076 0.000 0.857 276 K HN 0.200 nan 8.250 nan 0.000 0.522 277 Q N -0.362 119.304 119.800 -0.224 0.000 2.356 277 Q HA 0.107 4.450 4.340 0.004 0.000 0.205 277 Q C 1.044 176.974 176.000 -0.115 0.000 0.901 277 Q CA 0.632 56.312 55.803 -0.205 0.000 0.938 277 Q CB 0.983 29.482 28.738 -0.398 0.000 1.081 277 Q HN 0.486 nan 8.270 nan 0.000 0.517 278 G N 1.453 110.188 108.800 -0.108 0.000 2.143 278 G HA2 -0.301 3.661 3.960 0.004 0.000 0.248 278 G HA3 -0.301 3.661 3.960 0.004 0.000 0.248 278 G C -0.199 174.809 174.900 0.179 0.000 0.991 278 G CA 0.863 45.987 45.100 0.039 0.000 0.689 278 G HN 0.430 nan 8.290 nan 0.000 0.522 279 Y N -2.532 117.837 120.300 0.115 0.000 2.605 279 Y HA 0.882 5.434 4.550 0.003 0.000 0.343 279 Y C -0.822 175.122 175.900 0.074 0.000 1.036 279 Y CA -2.706 55.479 58.100 0.141 0.000 1.065 279 Y CB 1.534 40.046 38.460 0.087 0.000 1.288 279 Y HN 0.580 nan 8.280 nan 0.000 0.481 280 L N 1.375 122.803 121.223 0.341 0.000 2.493 280 L HA 0.694 5.036 4.340 0.004 0.000 0.265 280 L C -1.818 175.165 176.870 0.189 0.000 0.954 280 L CA -0.696 54.163 54.840 0.033 0.000 0.844 280 L CB 1.996 43.755 42.059 -0.500 0.000 1.302 280 L HN 0.981 nan 8.230 nan 0.000 0.405 281 C N 5.522 124.920 119.300 0.165 0.000 2.250 281 C HA 0.570 5.032 4.460 0.004 0.000 0.319 281 C C -2.469 172.621 174.990 0.166 0.000 1.124 281 C CA -1.266 57.877 59.018 0.207 0.000 1.527 281 C CB 0.265 28.157 27.740 0.254 0.000 2.001 281 C HN 0.553 nan 8.230 nan 0.000 0.435 282 P HA 0.321 nan 4.420 nan 0.000 0.291 282 P C -0.633 177.015 177.300 0.580 0.000 1.378 282 P CA 0.211 63.579 63.100 0.447 0.000 0.853 282 P CB 0.439 32.502 31.700 0.606 0.000 1.002 283 E N 5.799 126.230 120.200 0.385 0.000 2.063 283 E HA 0.277 4.629 4.350 0.004 0.000 0.265 283 E C -2.287 174.285 176.600 -0.046 0.000 0.919 283 E CA -2.304 54.214 56.400 0.196 0.000 0.756 283 E CB 1.182 30.908 29.700 0.043 0.000 1.120 283 E HN 0.389 nan 8.360 nan 0.000 0.414 284 P HA 0.098 nan 4.420 nan 0.000 0.281 284 P C -1.242 176.114 177.300 0.093 0.000 1.252 284 P CA -0.190 62.373 63.100 -0.895 0.000 0.778 284 P CB 0.594 31.285 31.700 -1.682 0.000 0.895 285 Y N 0.511 120.818 120.300 0.012 0.000 2.425 285 Y HA 0.196 4.748 4.550 0.003 0.000 0.344 285 Y C 1.950 177.894 175.900 0.073 0.000 0.969 285 Y CA -1.227 56.941 58.100 0.113 0.000 1.052 285 Y CB 1.537 40.051 38.460 0.091 0.000 1.215 285 Y HN 0.357 nan 8.280 nan 0.000 0.451 286 T N -1.639 112.873 114.554 -0.069 0.000 2.904 286 T HA -0.050 4.302 4.350 0.004 0.000 0.267 286 T C 0.177 174.892 174.700 0.024 0.000 1.059 286 T CA 0.720 62.643 62.100 -0.295 0.000 1.137 286 T CB 0.023 68.511 68.868 -0.632 0.000 0.879 286 T HN 0.538 nan 8.240 nan 0.000 0.467 287 W N 0.836 122.070 121.300 -0.110 0.000 2.781 287 W HA 0.794 5.456 4.660 0.003 0.000 0.345 287 W C -1.088 175.324 176.519 -0.178 0.000 1.085 287 W CA -3.071 54.188 57.345 -0.142 0.000 1.198 287 W CB 0.857 30.115 29.460 -0.337 0.000 1.423 287 W HN -0.080 nan 8.180 nan 0.000 0.532 288 V N 3.530 123.241 119.914 -0.339 0.000 2.811 288 V HA 0.239 4.361 4.120 0.004 0.000 0.302 288 V C 0.575 176.420 176.094 -0.415 0.000 1.063 288 V CA 0.108 61.948 62.300 -0.766 0.000 1.088 288 V CB 0.796 31.672 31.823 -1.579 0.000 0.982 288 V HN 0.712 nan 8.190 nan 0.000 0.485 289 T N 6.257 120.661 114.554 -0.250 0.000 2.777 289 T HA -0.067 4.285 4.350 0.004 0.000 0.273 289 T C 0.954 175.416 174.700 -0.396 0.000 1.016 289 T CA 1.518 63.504 62.100 -0.191 0.000 1.156 289 T CB -0.610 68.179 68.868 -0.132 0.000 1.019 289 T HN 1.055 nan 8.240 nan 0.000 0.503 290 N N 0.775 119.248 118.700 -0.378 0.000 2.747 290 N HA -0.256 4.487 4.740 0.004 0.000 0.249 290 N C 1.127 176.237 175.510 -0.666 0.000 1.107 290 N CA 0.896 53.674 53.050 -0.452 0.000 0.707 290 N CB -1.152 37.158 38.487 -0.294 0.000 1.054 290 N HN 0.786 nan 8.380 nan 0.000 0.555 291 A N -0.360 121.841 122.820 -1.032 0.000 1.940 291 A HA -0.172 4.150 4.320 0.004 0.000 0.219 291 A C 2.227 179.283 177.584 -0.879 0.000 1.176 291 A CA 2.278 53.692 52.037 -1.038 0.000 0.631 291 A CB -0.852 17.303 19.000 -1.408 0.000 0.814 291 A HN 0.908 nan 8.150 nan 0.000 0.446 292 V N -2.367 116.877 119.914 -1.117 0.000 2.867 292 V HA -0.131 3.991 4.120 0.004 0.000 0.260 292 V C 1.081 176.942 176.094 -0.387 0.000 1.099 292 V CA 2.076 63.895 62.300 -0.802 0.000 1.122 292 V CB -0.836 30.254 31.823 -1.222 0.000 0.708 292 V HN 0.529 nan 8.190 nan 0.000 0.490 293 N N 0.046 118.533 118.700 -0.355 0.000 2.200 293 N HA 0.379 5.121 4.740 0.004 0.000 0.224 293 N C -0.078 175.333 175.510 -0.165 0.000 1.179 293 N CA 0.003 52.944 53.050 -0.182 0.000 0.877 293 N CB 0.911 39.313 38.487 -0.141 0.000 1.072 293 N HN 0.456 nan 8.380 nan 0.000 0.519 294 L N 0.840 121.933 121.223 -0.217 0.000 2.289 294 L HA 0.246 4.588 4.340 0.004 0.000 0.285 294 L C 0.341 177.155 176.870 -0.093 0.000 1.049 294 L CA -0.616 54.133 54.840 -0.153 0.000 0.804 294 L CB 1.340 43.276 42.059 -0.207 0.000 1.195 294 L HN -0.190 nan 8.230 nan 0.000 0.428 295 D N 4.804 125.178 120.400 -0.044 0.000 2.713 295 D HA 0.387 5.029 4.640 0.004 0.000 0.229 295 D C -0.757 175.545 176.300 0.004 0.000 1.136 295 D CA 0.294 54.282 54.000 -0.019 0.000 1.010 295 D CB -0.173 40.622 40.800 -0.009 0.000 1.084 295 D HN 0.258 nan 8.370 nan 0.000 0.495 296 L N 1.675 122.900 121.223 0.004 0.000 2.415 296 L HA 0.523 4.865 4.340 0.004 0.000 0.256 296 L C -2.149 174.740 176.870 0.031 0.000 1.010 296 L CA -2.132 52.733 54.840 0.042 0.000 0.826 296 L CB 2.372 44.491 42.059 0.100 0.000 1.405 296 L HN 0.018 nan 8.230 nan 0.000 0.410 297 P HA 0.079 nan 4.420 nan 0.000 0.272 297 P C 0.387 177.715 177.300 0.046 0.000 1.223 297 P CA -0.345 62.778 63.100 0.039 0.000 0.784 297 P CB 0.787 32.512 31.700 0.041 0.000 0.923 298 S N -0.023 115.696 115.700 0.031 0.000 2.474 298 S HA -0.139 4.334 4.470 0.004 0.000 0.235 298 S C 1.742 176.375 174.600 0.055 0.000 0.997 298 S CA 1.062 59.278 58.200 0.028 0.000 0.949 298 S CB -1.293 61.915 63.200 0.013 0.000 0.766 298 S HN 0.555 nan 8.310 nan 0.000 0.517 299 S N 1.749 117.484 115.700 0.059 0.000 2.400 299 S HA -0.050 4.422 4.470 0.004 0.000 0.232 299 S C 1.687 176.353 174.600 0.110 0.000 1.025 299 S CA 1.097 59.338 58.200 0.068 0.000 0.993 299 S CB -0.607 62.623 63.200 0.050 0.000 0.808 299 S HN 0.449 nan 8.310 nan 0.000 0.478 300 L N 2.221 123.535 121.223 0.151 0.000 2.200 300 L HA 0.157 4.499 4.340 0.004 0.000 0.200 300 L C 2.659 179.784 176.870 0.424 0.000 1.072 300 L CA 2.045 57.048 54.840 0.272 0.000 0.787 300 L CB -1.095 41.122 42.059 0.262 0.000 0.957 300 L HN 0.555 nan 8.230 nan 0.000 0.459 301 T N -3.425 111.273 114.554 0.241 0.000 2.951 301 T HA 0.124 4.476 4.350 0.004 0.000 0.268 301 T C 1.607 176.410 174.700 0.170 0.000 1.073 301 T CA 0.713 62.865 62.100 0.088 0.000 1.134 301 T CB -0.563 68.223 68.868 -0.136 0.000 0.884 301 T HN 0.655 nan 8.240 nan 0.000 0.479 302 G N 1.194 110.100 108.800 0.176 0.000 2.162 302 G HA2 -0.257 3.705 3.960 0.004 0.000 0.260 302 G HA3 -0.257 3.705 3.960 0.004 0.000 0.260 302 G C 0.015 174.921 174.900 0.010 0.000 0.976 302 G CA 0.231 45.400 45.100 0.115 0.000 0.655 302 G HN 0.850 nan 8.290 nan 0.000 0.533 303 L N 0.581 121.786 121.223 -0.030 0.000 2.540 303 L HA 0.441 4.783 4.340 0.004 0.000 0.276 303 L C 0.524 177.332 176.870 -0.105 0.000 1.212 303 L CA 0.327 55.137 54.840 -0.051 0.000 0.893 303 L CB 0.403 42.359 42.059 -0.171 0.000 1.138 303 L HN 0.410 nan 8.230 nan 0.000 0.491 304 Q N 3.553 123.208 119.800 -0.242 0.000 2.433 304 Q HA 0.659 5.001 4.340 0.004 0.000 0.279 304 Q C -1.521 174.386 176.000 -0.154 0.000 1.105 304 Q CA -0.994 54.643 55.803 -0.277 0.000 0.815 304 Q CB 2.978 31.383 28.738 -0.556 0.000 1.403 304 Q HN 0.478 nan 8.270 nan 0.000 0.435 305 V N 1.990 121.936 119.914 0.053 0.000 2.638 305 V HA 0.440 4.562 4.120 0.004 0.000 0.306 305 V C -0.890 175.282 176.094 0.129 0.000 1.052 305 V CA -0.671 61.702 62.300 0.121 0.000 0.885 305 V CB 1.906 33.842 31.823 0.187 0.000 0.999 305 V HN 0.590 nan 8.190 nan 0.000 0.424 306 L N 4.366 125.557 121.223 -0.053 0.000 2.280 306 L HA 0.526 4.868 4.340 0.004 0.000 0.287 306 L C 0.259 176.947 176.870 -0.305 0.000 1.023 306 L CA -0.510 54.188 54.840 -0.236 0.000 0.819 306 L CB 1.455 43.195 42.059 -0.532 0.000 1.212 306 L HN 0.607 nan 8.230 nan 0.000 0.420 307 E N 3.925 124.048 120.200 -0.128 0.000 2.392 307 E HA 0.220 4.572 4.350 0.004 0.000 0.256 307 E C -2.271 174.268 176.600 -0.100 0.000 1.145 307 E CA -1.912 54.441 56.400 -0.078 0.000 0.929 307 E CB 0.186 29.876 29.700 -0.016 0.000 0.998 307 E HN 0.247 nan 8.360 nan 0.000 0.442 308 P HA -0.035 nan 4.420 nan 0.000 0.262 308 P C 0.644 177.925 177.300 -0.030 0.000 1.182 308 P CA 1.398 64.486 63.100 -0.020 0.000 0.761 308 P CB 0.279 31.990 31.700 0.018 0.000 0.795 309 G N 1.717 110.494 108.800 -0.037 0.000 2.205 309 G HA2 -0.248 3.714 3.960 0.004 0.000 0.261 309 G HA3 -0.248 3.714 3.960 0.004 0.000 0.261 309 G C 0.107 174.977 174.900 -0.049 0.000 0.980 309 G CA -0.176 44.900 45.100 -0.039 0.000 0.632 309 G HN 0.550 nan 8.290 nan 0.000 0.533 310 E N 0.801 120.960 120.200 -0.067 0.000 2.318 310 E HA 0.548 4.900 4.350 0.004 0.000 0.265 310 E C 0.384 176.934 176.600 -0.085 0.000 1.069 310 E CA 0.030 56.391 56.400 -0.065 0.000 0.893 310 E CB 0.779 30.441 29.700 -0.064 0.000 1.076 310 E HN 0.713 nan 8.360 nan 0.000 0.414 311 E N 0.030 120.191 120.200 -0.065 0.000 2.429 311 E HA 0.589 4.942 4.350 0.004 0.000 0.276 311 E C -1.298 175.270 176.600 -0.053 0.000 0.953 311 E CA -0.847 55.503 56.400 -0.084 0.000 0.787 311 E CB 2.096 31.753 29.700 -0.072 0.000 1.307 311 E HN 0.244 nan 8.360 nan 0.000 0.458 312 T N 0.786 115.295 114.554 -0.076 0.000 2.956 312 T HA 0.438 4.790 4.350 0.004 0.000 0.312 312 T C -1.206 173.480 174.700 -0.023 0.000 1.151 312 T CA -0.694 61.402 62.100 -0.008 0.000 1.024 312 T CB 1.932 70.858 68.868 0.097 0.000 1.140 312 T HN 0.479 nan 8.240 nan 0.000 0.473 313 T N 2.426 116.992 114.554 0.021 0.000 2.791 313 T HA 0.669 5.021 4.350 0.004 0.000 0.288 313 T C -0.299 174.435 174.700 0.056 0.000 0.999 313 T CA -0.535 61.582 62.100 0.028 0.000 0.952 313 T CB 1.050 69.926 68.868 0.014 0.000 0.938 313 T HN 0.763 nan 8.240 nan 0.000 0.444 314 A N 4.306 127.203 122.820 0.129 0.000 2.260 314 A HA 0.627 4.949 4.320 0.004 0.000 0.314 314 A C 0.023 177.798 177.584 0.318 0.000 1.257 314 A CA -0.732 51.433 52.037 0.214 0.000 0.871 314 A CB 0.432 19.552 19.000 0.200 0.000 1.166 314 A HN 0.749 nan 8.150 nan 0.000 0.522 315 K N 1.410 121.947 120.400 0.229 0.000 2.164 315 K HA 0.676 4.998 4.320 0.004 0.000 0.258 315 K C -0.211 176.514 176.600 0.207 0.000 0.951 315 K CA -0.355 55.936 56.287 0.007 0.000 0.844 315 K CB 1.806 34.101 32.500 -0.342 0.000 1.099 315 K HN 0.846 nan 8.250 nan 0.000 0.435 316 S N -0.203 115.638 115.700 0.235 0.000 2.638 316 S HA 0.722 5.194 4.470 0.004 0.000 0.274 316 S C -1.125 173.615 174.600 0.235 0.000 1.157 316 S CA -0.836 57.428 58.200 0.106 0.000 0.826 316 S CB 1.723 64.833 63.200 -0.150 0.000 1.139 316 S HN 0.649 nan 8.310 nan 0.000 0.474 317 S N -0.054 115.757 115.700 0.184 0.000 2.552 317 S HA 0.693 5.165 4.470 0.004 0.000 0.272 317 S C -1.528 173.110 174.600 0.064 0.000 1.150 317 S CA -0.982 57.230 58.200 0.019 0.000 0.849 317 S CB 0.591 63.655 63.200 -0.226 0.000 1.113 317 S HN 0.843 nan 8.310 nan 0.000 0.458 318 I N 1.848 122.366 120.570 -0.088 0.000 2.410 318 I HA 0.426 4.598 4.170 0.004 0.000 0.286 318 I C -0.576 175.469 176.117 -0.121 0.000 1.009 318 I CA -0.297 60.965 61.300 -0.062 0.000 1.111 318 I CB 2.086 40.030 38.000 -0.092 0.000 1.262 318 I HN 0.660 nan 8.210 nan 0.000 0.443 319 T N 6.791 121.292 114.554 -0.087 0.000 2.823 319 T HA 0.597 4.949 4.350 0.004 0.000 0.279 319 T C -0.303 174.367 174.700 -0.051 0.000 0.998 319 T CA -0.361 61.680 62.100 -0.098 0.000 0.994 319 T CB 1.523 70.334 68.868 -0.094 0.000 0.960 319 T HN 0.136 nan 8.240 nan 0.000 0.448 320 I N 3.147 123.697 120.570 -0.032 0.000 2.339 320 I HA 0.318 4.490 4.170 0.004 0.000 0.290 320 I C 0.352 176.480 176.117 0.018 0.000 0.994 320 I CA -0.239 61.064 61.300 0.005 0.000 1.191 320 I CB 1.262 39.282 38.000 0.034 0.000 1.343 320 I HN 0.559 nan 8.210 nan 0.000 0.458 321 E N 5.527 125.747 120.200 0.033 0.000 2.199 321 E HA 0.723 5.075 4.350 0.004 0.000 0.269 321 E C -0.800 175.850 176.600 0.083 0.000 0.899 321 E CA -0.899 55.527 56.400 0.043 0.000 0.772 321 E CB 2.186 31.898 29.700 0.021 0.000 1.155 321 E HN 0.475 nan 8.360 nan 0.000 0.408 322 L N 1.195 122.469 121.223 0.086 0.000 2.265 322 L HA 0.605 4.947 4.340 0.004 0.000 0.288 322 L C 0.510 177.448 176.870 0.112 0.000 1.058 322 L CA -0.203 54.705 54.840 0.113 0.000 0.809 322 L CB -0.385 41.732 42.059 0.096 0.000 1.179 322 L HN 0.769 nan 8.230 nan 0.000 0.429 323 N N 0.000 118.806 118.700 0.177 0.000 1.763 323 N HA 0.000 4.742 4.740 0.004 0.000 0.220 323 N CA 0.000 53.146 53.050 0.160 0.000 0.885 323 N CB 0.000 38.680 38.487 0.322 0.000 1.341 323 N HN 0.000 nan 8.380 nan 0.000 0.667