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 1mwa_1_I DATA FIRST_RESID 1 DATA SEQUENCE GPHSLRYFVT AVSRPGLGEP RYMEVGYVDD TEFVRFDSDA ENPRYEPRAR DATA SEQUENCE WMEQEGPEYW ERETQKAKGN EQSFRVSLRT LLGYYNQSAG 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 TLRW 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 0.000 174.573 174.900 -0.546 0.000 0.946 1 G CA 0.000 44.937 45.100 -0.271 0.000 0.502 2 P HA 0.323 nan 4.420 nan 0.000 0.270 2 P C -0.902 176.050 177.300 -0.580 0.000 1.223 2 P CA 0.237 63.122 63.100 -0.359 0.000 0.785 2 P CB 1.049 32.644 31.700 -0.175 0.000 0.923 3 H N -1.316 117.748 119.070 -0.010 0.000 2.960 3 H HA 0.547 5.103 4.556 0.000 0.000 0.323 3 H C -0.098 175.240 175.328 0.017 0.000 1.326 3 H CA -0.410 55.639 56.048 0.000 0.000 1.124 3 H CB 1.717 31.473 29.762 -0.010 0.000 1.853 3 H HN 0.614 nan 8.280 nan 0.000 0.536 4 S N 0.159 115.976 115.700 0.195 0.000 2.727 4 S HA 0.612 5.083 4.470 0.000 0.000 0.278 4 S C -1.762 172.925 174.600 0.145 0.000 1.186 4 S CA -0.867 57.421 58.200 0.147 0.000 0.836 4 S CB 2.233 65.532 63.200 0.167 0.000 1.186 4 S HN 0.375 nan 8.310 nan 0.000 0.499 5 L N 0.769 122.094 121.223 0.171 0.000 2.620 5 L HA 0.595 4.935 4.340 0.000 0.000 0.261 5 L C -1.004 176.000 176.870 0.224 0.000 0.978 5 L CA -0.084 54.862 54.840 0.177 0.000 0.897 5 L CB 1.333 43.532 42.059 0.233 0.000 1.207 5 L HN 0.836 nan 8.230 nan 0.000 0.425 6 R N 3.187 123.827 120.500 0.235 0.000 2.787 6 R HA 0.639 4.979 4.340 0.000 0.000 0.271 6 R C -1.547 174.839 176.300 0.143 0.000 0.993 6 R CA -0.734 55.563 56.100 0.327 0.000 0.993 6 R CB 1.954 32.565 30.300 0.520 0.000 1.155 6 R HN 0.449 nan 8.270 nan 0.000 0.486 7 Y N 0.732 121.253 120.300 0.368 0.000 2.338 7 Y HA 0.365 4.915 4.550 0.000 0.000 0.333 7 Y C -0.954 175.034 175.900 0.146 0.000 0.968 7 Y CA -0.571 57.719 58.100 0.317 0.000 1.123 7 Y CB 1.421 40.045 38.460 0.273 0.000 1.165 7 Y HN 0.404 nan 8.280 nan 0.000 0.452 8 F N 3.663 123.749 119.950 0.227 0.000 2.325 8 F HA 0.506 5.033 4.527 0.000 0.000 0.369 8 F C -0.476 175.348 175.800 0.040 0.000 1.095 8 F CA -1.019 57.061 58.000 0.134 0.000 1.082 8 F CB 0.895 40.008 39.000 0.189 0.000 1.289 8 F HN 0.067 nan 8.300 nan 0.000 0.462 9 V N 2.237 122.196 119.914 0.075 0.000 2.483 9 V HA 0.648 4.768 4.120 0.000 0.000 0.295 9 V C -0.067 175.891 176.094 -0.227 0.000 1.035 9 V CA -0.504 61.742 62.300 -0.090 0.000 0.896 9 V CB 2.025 33.845 31.823 -0.005 0.000 0.986 9 V HN 0.678 nan 8.190 nan 0.000 0.447 10 T N 3.372 117.728 114.554 -0.329 0.000 2.921 10 T HA 0.759 5.109 4.350 0.000 0.000 0.297 10 T C -0.968 173.567 174.700 -0.275 0.000 1.013 10 T CA -0.074 61.862 62.100 -0.273 0.000 0.990 10 T CB 1.264 70.047 68.868 -0.142 0.000 1.023 10 T HN 1.101 nan 8.240 nan 0.000 0.447 11 A N 3.815 126.512 122.820 -0.205 0.000 2.381 11 A HA 0.785 5.105 4.320 0.000 0.000 0.299 11 A C -1.105 176.476 177.584 -0.005 0.000 1.049 11 A CA -0.666 51.357 52.037 -0.024 0.000 0.715 11 A CB 1.757 20.801 19.000 0.074 0.000 1.222 11 A HN 0.896 nan 8.150 nan 0.000 0.428 12 V N 3.391 123.321 119.914 0.026 0.000 2.531 12 V HA 0.637 4.757 4.120 0.000 0.000 0.301 12 V C 0.299 176.421 176.094 0.047 0.000 1.034 12 V CA -0.066 62.254 62.300 0.033 0.000 0.865 12 V CB 2.025 33.853 31.823 0.008 0.000 0.995 12 V HN 1.325 nan 8.190 nan 0.000 0.424 13 S N 6.454 122.191 115.700 0.062 0.000 2.576 13 S HA 0.473 4.943 4.470 0.000 0.000 0.276 13 S C 0.025 174.632 174.600 0.011 0.000 1.339 13 S CA -0.472 57.755 58.200 0.044 0.000 1.039 13 S CB 0.635 63.865 63.200 0.050 0.000 0.902 13 S HN 0.785 nan 8.310 nan 0.000 0.516 14 R N 1.399 121.902 120.500 0.005 0.000 2.835 14 R HA 0.304 4.644 4.340 0.000 0.000 0.290 14 R C -2.953 173.339 176.300 -0.013 0.000 1.410 14 R CA -1.738 54.357 56.100 -0.008 0.000 1.590 14 R CB 0.471 30.769 30.300 -0.003 0.000 1.288 14 R HN 0.457 nan 8.270 nan 0.000 0.637 15 P HA -0.060 nan 4.420 nan 0.000 0.262 15 P C 0.950 178.238 177.300 -0.021 0.000 1.182 15 P CA 1.243 64.327 63.100 -0.026 0.000 0.761 15 P CB 0.878 32.550 31.700 -0.047 0.000 0.795 16 G N 2.348 111.140 108.800 -0.014 0.000 2.320 16 G HA2 -0.286 3.674 3.960 0.000 0.000 0.242 16 G HA3 -0.286 3.674 3.960 0.000 0.000 0.242 16 G C 0.720 175.614 174.900 -0.010 0.000 1.033 16 G CA 0.133 45.226 45.100 -0.012 0.000 0.620 16 G HN 0.428 nan 8.290 nan 0.000 0.517 17 L N 0.329 121.546 121.223 -0.010 0.000 2.168 17 L HA 0.511 4.851 4.340 0.000 0.000 0.203 17 L C 1.866 178.733 176.870 -0.005 0.000 1.078 17 L CA 2.562 57.398 54.840 -0.008 0.000 0.780 17 L CB -1.638 40.415 42.059 -0.009 0.000 0.939 17 L HN 1.368 nan 8.230 nan 0.000 0.451 18 G N -0.641 108.158 108.800 -0.002 0.000 2.403 18 G HA2 -0.005 3.955 3.960 0.000 0.000 0.223 18 G HA3 -0.005 3.955 3.960 0.000 0.000 0.223 18 G C -1.152 173.753 174.900 0.007 0.000 1.287 18 G CA -0.720 44.381 45.100 0.002 0.000 0.982 18 G HN 0.127 nan 8.290 nan 0.000 0.471 19 E N 1.225 121.432 120.200 0.012 0.000 2.371 19 E HA 0.432 4.782 4.350 0.000 0.000 0.257 19 E C -2.249 174.369 176.600 0.030 0.000 1.134 19 E CA -1.323 55.090 56.400 0.021 0.000 0.919 19 E CB 0.549 30.261 29.700 0.021 0.000 1.025 19 E HN 0.197 nan 8.360 nan 0.000 0.438 20 P HA -0.034 nan 4.420 nan 0.000 0.270 20 P C -0.694 176.649 177.300 0.072 0.000 1.227 20 P CA 0.016 63.153 63.100 0.063 0.000 0.788 20 P CB 0.490 32.246 31.700 0.094 0.000 0.926 21 R N 1.446 121.985 120.500 0.065 0.000 2.349 21 R HA 0.375 4.715 4.340 0.000 0.000 0.299 21 R C -1.384 174.991 176.300 0.126 0.000 1.027 21 R CA -0.413 55.720 56.100 0.055 0.000 0.958 21 R CB 0.277 30.577 30.300 -0.000 0.000 1.047 21 R HN 0.441 nan 8.270 nan 0.000 0.468 22 Y N 4.927 125.190 120.300 -0.062 0.000 2.499 22 Y HA 0.478 5.028 4.550 0.000 0.000 0.347 22 Y C -0.701 175.100 175.900 -0.166 0.000 0.987 22 Y CA -0.802 57.272 58.100 -0.045 0.000 1.044 22 Y CB 1.801 40.309 38.460 0.080 0.000 1.245 22 Y HN 0.655 nan 8.280 nan 0.000 0.461 23 M N 2.770 122.051 119.600 -0.532 0.000 2.449 23 M HA 0.557 5.037 4.480 0.000 0.000 0.291 23 M C -2.315 173.726 176.300 -0.431 0.000 1.148 23 M CA -0.680 54.346 55.300 -0.456 0.000 0.925 23 M CB 2.550 34.957 32.600 -0.320 0.000 1.767 23 M HN 0.538 nan 8.290 nan 0.000 0.503 24 E N 1.842 121.880 120.200 -0.270 0.000 2.277 24 E HA 0.795 5.145 4.350 0.000 0.000 0.266 24 E C -1.315 175.190 176.600 -0.157 0.000 0.901 24 E CA -1.289 55.025 56.400 -0.143 0.000 0.782 24 E CB 3.592 33.314 29.700 0.036 0.000 1.228 24 E HN 0.712 nan 8.360 nan 0.000 0.424 25 V N -1.324 118.553 119.914 -0.061 0.000 2.610 25 V HA 0.680 4.800 4.120 0.000 0.000 0.298 25 V C -0.166 175.807 176.094 -0.201 0.000 1.067 25 V CA -0.889 61.274 62.300 -0.229 0.000 0.894 25 V CB 1.267 32.852 31.823 -0.396 0.000 1.015 25 V HN 0.695 nan 8.190 nan 0.000 0.432 26 G N 3.271 111.976 108.800 -0.158 0.000 2.377 26 G HA2 0.576 4.536 3.960 0.000 0.000 0.299 26 G HA3 0.576 4.536 3.960 0.000 0.000 0.299 26 G C -1.265 173.649 174.900 0.025 0.000 1.150 26 G CA -0.599 44.400 45.100 -0.169 0.000 0.847 26 G HN 0.804 nan 8.290 nan 0.000 0.501 27 Y N 2.060 122.456 120.300 0.161 0.000 2.575 27 Y HA 0.279 4.829 4.550 0.000 0.000 0.326 27 Y C 0.118 176.021 175.900 0.005 0.000 0.979 27 Y CA -0.826 57.354 58.100 0.133 0.000 1.286 27 Y CB 1.992 40.520 38.460 0.113 0.000 1.093 27 Y HN 0.239 nan 8.280 nan 0.000 0.501 28 V N 4.581 124.483 119.914 -0.020 0.000 2.356 28 V HA 0.016 4.136 4.120 0.000 0.000 0.258 28 V C -0.151 175.967 176.094 0.040 0.000 1.065 28 V CA -0.128 62.087 62.300 -0.143 0.000 0.935 28 V CB 0.129 31.675 31.823 -0.461 0.000 1.061 28 V HN 0.834 nan 8.190 nan 0.000 0.484 29 D N 4.186 124.642 120.400 0.094 0.000 2.772 29 D HA -0.193 4.447 4.640 0.000 0.000 0.233 29 D C 0.633 176.986 176.300 0.089 0.000 1.143 29 D CA 1.283 55.347 54.000 0.108 0.000 0.700 29 D CB -0.864 40.001 40.800 0.109 0.000 1.076 29 D HN 0.972 nan 8.370 nan 0.000 0.430 30 D N -3.300 117.149 120.400 0.082 0.000 2.495 30 D HA -0.172 4.468 4.640 0.000 0.000 0.175 30 D C 0.124 176.446 176.300 0.037 0.000 1.040 30 D CA 1.819 55.765 54.000 -0.089 0.000 1.049 30 D CB -1.565 39.158 40.800 -0.128 0.000 1.105 30 D HN 0.403 nan 8.370 nan 0.000 0.457 31 T N 1.547 116.237 114.554 0.226 0.000 2.738 31 T HA 0.220 4.570 4.350 0.000 0.000 0.294 31 T C 0.321 175.305 174.700 0.473 0.000 0.914 31 T CA -0.251 62.048 62.100 0.332 0.000 1.052 31 T CB 0.889 69.954 68.868 0.328 0.000 0.897 31 T HN 0.153 nan 8.240 nan 0.000 0.522 32 E N 2.832 123.366 120.200 0.558 0.000 2.481 32 E HA 0.044 4.394 4.350 0.000 0.000 0.263 32 E C 0.224 177.058 176.600 0.391 0.000 0.992 32 E CA 0.215 56.866 56.400 0.418 0.000 0.938 32 E CB 0.298 30.142 29.700 0.240 0.000 0.933 32 E HN 0.787 nan 8.360 nan 0.000 0.453 33 F N 2.375 122.320 119.950 -0.007 0.000 2.964 33 F HA 0.250 4.777 4.527 0.000 0.000 0.371 33 F C -0.736 175.003 175.800 -0.102 0.000 1.026 33 F CA -0.546 57.396 58.000 -0.097 0.000 1.106 33 F CB 0.715 39.716 39.000 0.001 0.000 1.135 33 F HN 0.170 nan 8.300 nan 0.000 0.557 34 V N 0.664 120.206 119.914 -0.621 0.000 2.733 34 V HA 0.817 4.937 4.120 0.000 0.000 0.306 34 V C -1.165 174.757 176.094 -0.288 0.000 1.084 34 V CA -0.923 61.118 62.300 -0.431 0.000 0.905 34 V CB 1.731 33.242 31.823 -0.520 0.000 1.010 34 V HN 0.461 nan 8.190 nan 0.000 0.424 35 R N 3.991 124.329 120.500 -0.270 0.000 2.673 35 R HA 0.844 5.184 4.340 0.000 0.000 0.281 35 R C -2.170 173.878 176.300 -0.420 0.000 0.991 35 R CA -0.516 55.385 56.100 -0.332 0.000 0.896 35 R CB 2.136 32.296 30.300 -0.235 0.000 1.201 35 R HN 1.076 nan 8.270 nan 0.000 0.457 36 F N 2.530 122.096 119.950 -0.640 0.000 2.569 36 F HA 0.549 5.076 4.527 0.000 0.000 0.312 36 F C -1.822 173.810 175.800 -0.280 0.000 1.109 36 F CA -0.959 56.722 58.000 -0.532 0.000 0.919 36 F CB 2.337 40.862 39.000 -0.792 0.000 1.211 36 F HN 0.680 nan 8.300 nan 0.000 0.446 37 D N 2.733 122.440 120.400 -1.155 0.000 2.479 37 D HA 0.215 4.855 4.640 0.000 0.000 0.246 37 D C -0.512 175.241 176.300 -0.913 0.000 1.336 37 D CA -0.195 53.263 54.000 -0.903 0.000 0.967 37 D CB 1.533 42.070 40.800 -0.438 0.000 1.275 37 D HN 0.488 nan 8.370 nan 0.000 0.577 38 S N 2.191 117.374 115.700 -0.861 0.000 3.110 38 S HA 0.069 4.539 4.470 0.000 0.000 0.253 38 S C 0.305 174.817 174.600 -0.147 0.000 1.074 38 S CA -0.062 57.951 58.200 -0.311 0.000 1.201 38 S CB -0.025 63.203 63.200 0.047 0.000 0.889 38 S HN 0.426 nan 8.310 nan 0.000 0.490 39 D N -0.009 120.275 120.400 -0.193 0.000 2.490 39 D HA 0.409 5.049 4.640 0.000 0.000 0.246 39 D C 0.700 176.936 176.300 -0.108 0.000 1.196 39 D CA 0.072 54.003 54.000 -0.115 0.000 0.812 39 D CB 0.775 41.508 40.800 -0.112 0.000 1.191 39 D HN 0.562 nan 8.370 nan 0.000 0.531 40 A N 1.134 123.870 122.820 -0.140 0.000 2.313 40 A HA 0.287 4.607 4.320 0.000 0.000 0.261 40 A C 1.600 179.147 177.584 -0.062 0.000 1.090 40 A CA -0.146 51.827 52.037 -0.107 0.000 0.807 40 A CB 0.386 19.308 19.000 -0.131 0.000 1.055 40 A HN 0.142 nan 8.150 nan 0.000 0.492 41 E N 0.829 120.999 120.200 -0.051 0.000 2.208 41 E HA -0.219 4.131 4.350 0.000 0.000 0.202 41 E C -0.536 176.055 176.600 -0.016 0.000 1.014 41 E CA 1.751 58.131 56.400 -0.033 0.000 0.819 41 E CB -0.364 29.316 29.700 -0.034 0.000 0.735 41 E HN 0.522 nan 8.360 nan 0.000 0.469 42 N N 1.203 119.896 118.700 -0.011 0.000 2.594 42 N HA 0.246 4.986 4.740 0.000 0.000 0.280 42 N C -2.856 172.696 175.510 0.070 0.000 1.156 42 N CA -1.476 51.588 53.050 0.024 0.000 0.831 42 N CB 1.973 40.470 38.487 0.017 0.000 1.379 42 N HN -0.089 nan 8.380 nan 0.000 0.536 43 P HA 0.057 nan 4.420 nan 0.000 0.257 43 P C -0.380 177.297 177.300 0.628 0.000 1.227 43 P CA 0.636 63.932 63.100 0.325 0.000 0.981 43 P CB 0.159 32.062 31.700 0.339 0.000 1.044 44 R N 2.896 123.746 120.500 0.583 0.000 2.626 44 R HA 0.332 4.672 4.340 0.000 0.000 0.274 44 R C -0.983 175.581 176.300 0.439 0.000 1.031 44 R CA -0.891 55.430 56.100 0.370 0.000 0.898 44 R CB 1.113 31.492 30.300 0.132 0.000 1.222 44 R HN 0.143 nan 8.270 nan 0.000 0.455 45 Y N 1.668 122.056 120.300 0.147 0.000 2.610 45 Y HA 0.072 4.622 4.550 0.000 0.000 0.332 45 Y C 0.169 175.962 175.900 -0.178 0.000 1.201 45 Y CA 1.141 59.343 58.100 0.171 0.000 1.465 45 Y CB 0.849 39.470 38.460 0.267 0.000 1.283 45 Y HN 0.536 nan 8.280 nan 0.000 0.563 46 E N 5.449 125.505 120.200 -0.240 0.000 2.340 46 E HA 0.412 4.762 4.350 0.000 0.000 0.273 46 E C -2.833 173.470 176.600 -0.496 0.000 0.891 46 E CA -2.501 53.530 56.400 -0.614 0.000 0.757 46 E CB 1.882 31.374 29.700 -0.346 0.000 1.231 46 E HN 0.154 nan 8.360 nan 0.000 0.439 47 P HA 0.199 nan 4.420 nan 0.000 0.276 47 P C -0.414 176.778 177.300 -0.181 0.000 1.230 47 P CA -0.426 62.605 63.100 -0.115 0.000 0.776 47 P CB 0.846 32.533 31.700 -0.021 0.000 0.888 48 R N 1.750 122.141 120.500 -0.181 0.000 2.586 48 R HA 0.586 4.926 4.340 0.000 0.000 0.306 48 R C 0.165 176.350 176.300 -0.191 0.000 1.079 48 R CA -0.753 55.255 56.100 -0.153 0.000 1.083 48 R CB -0.632 29.613 30.300 -0.092 0.000 1.306 48 R HN 0.571 nan 8.270 nan 0.000 0.567 49 A N -0.420 122.198 122.820 -0.337 0.000 2.565 49 A HA 0.421 4.741 4.320 0.000 0.000 0.298 49 A C 0.419 177.731 177.584 -0.454 0.000 1.062 49 A CA -0.719 51.018 52.037 -0.500 0.000 0.723 49 A CB 1.195 19.528 19.000 -1.111 0.000 1.282 49 A HN 0.045 nan 8.150 nan 0.000 0.400 50 R N 1.370 121.748 120.500 -0.204 0.000 2.139 50 R HA -0.146 4.194 4.340 0.000 0.000 0.243 50 R C 1.765 178.090 176.300 0.041 0.000 1.145 50 R CA 3.083 59.159 56.100 -0.040 0.000 0.976 50 R CB -0.218 30.116 30.300 0.057 0.000 0.866 50 R HN 0.920 nan 8.270 nan 0.000 0.449 51 W N -2.619 118.766 121.300 0.142 0.000 2.678 51 W HA 0.017 4.677 4.660 0.000 0.000 0.256 51 W C 0.730 177.383 176.519 0.223 0.000 1.280 51 W CA -0.040 57.401 57.345 0.160 0.000 1.345 51 W CB -0.519 29.028 29.460 0.144 0.000 1.118 51 W HN -0.015 nan 8.180 nan 0.000 0.629 52 M N 2.451 121.901 119.600 -0.249 0.000 2.659 52 M HA -0.052 4.428 4.480 0.000 0.000 0.243 52 M C 1.380 177.882 176.300 0.335 0.000 1.111 52 M CA 1.077 56.372 55.300 -0.009 0.000 1.070 52 M CB -0.947 31.474 32.600 -0.297 0.000 1.525 52 M HN 0.336 nan 8.290 nan 0.000 0.517 53 E N -1.842 118.505 120.200 0.245 0.000 2.501 53 E HA -0.050 4.300 4.350 0.000 0.000 0.201 53 E C 1.418 178.186 176.600 0.280 0.000 1.016 53 E CA 0.015 56.585 56.400 0.284 0.000 0.920 53 E CB 0.062 29.840 29.700 0.130 0.000 1.023 53 E HN 0.224 nan 8.360 nan 0.000 0.474 54 Q N 1.143 121.114 119.800 0.285 0.000 2.389 54 Q HA 0.031 4.371 4.340 0.000 0.000 0.204 54 Q C 0.731 176.859 176.000 0.212 0.000 0.944 54 Q CA 0.505 56.448 55.803 0.233 0.000 0.908 54 Q CB 0.300 29.184 28.738 0.244 0.000 1.002 54 Q HN 0.227 nan 8.270 nan 0.000 0.493 55 E N -0.648 119.700 120.200 0.247 0.000 4.068 55 E HA 0.318 4.668 4.350 0.000 0.000 0.355 55 E C -0.198 176.536 176.600 0.222 0.000 1.511 55 E CA 0.574 57.045 56.400 0.118 0.000 1.957 55 E CB -0.110 29.538 29.700 -0.086 0.000 1.345 55 E HN 0.266 nan 8.360 nan 0.000 0.796 56 G N -0.123 108.808 108.800 0.219 0.000 2.638 56 G HA2 0.382 4.342 3.960 0.000 0.000 0.302 56 G HA3 0.382 4.342 3.960 0.000 0.000 0.302 56 G C -2.522 172.625 174.900 0.413 0.000 1.365 56 G CA -1.202 44.077 45.100 0.298 0.000 0.987 56 G HN 0.104 nan 8.290 nan 0.000 0.495 57 P HA 0.012 nan 4.420 nan 0.000 0.242 57 P C 0.868 178.314 177.300 0.243 0.000 1.198 57 P CA 0.860 64.209 63.100 0.415 0.000 0.756 57 P CB 0.377 32.231 31.700 0.257 0.000 0.911 58 E N -1.938 118.381 120.200 0.199 0.000 2.099 58 E HA -0.128 4.222 4.350 0.000 0.000 0.191 58 E C 1.660 178.321 176.600 0.100 0.000 0.962 58 E CA 0.491 56.966 56.400 0.126 0.000 0.826 58 E CB -0.709 29.062 29.700 0.118 0.000 0.788 58 E HN 0.261 nan 8.360 nan 0.000 0.461 59 Y N 0.174 120.444 120.300 -0.048 0.000 2.200 59 Y HA -0.202 4.348 4.550 0.000 0.000 0.290 59 Y C 1.506 177.231 175.900 -0.291 0.000 1.137 59 Y CA 1.436 59.412 58.100 -0.207 0.000 1.163 59 Y CB -0.420 37.866 38.460 -0.290 0.000 0.988 59 Y HN 0.054 nan 8.280 nan 0.000 0.518 60 W N 0.899 122.097 121.300 -0.169 0.000 2.381 60 W HA -0.117 4.543 4.660 0.000 0.000 0.301 60 W C 2.475 178.857 176.519 -0.229 0.000 1.205 60 W CA 0.974 58.150 57.345 -0.282 0.000 1.285 60 W CB -0.096 29.324 29.460 -0.067 0.000 1.133 60 W HN 0.006 nan 8.180 nan 0.000 0.521 61 E N 0.345 120.602 120.200 0.095 0.000 2.031 61 E HA -0.194 4.156 4.350 0.000 0.000 0.193 61 E C 2.176 178.724 176.600 -0.088 0.000 0.994 61 E CA 0.924 57.335 56.400 0.019 0.000 0.800 61 E CB -0.568 29.153 29.700 0.035 0.000 0.752 61 E HN 0.129 nan 8.360 nan 0.000 0.447 62 R N 0.886 121.316 120.500 -0.117 0.000 2.122 62 R HA -0.190 4.150 4.340 0.000 0.000 0.236 62 R C 1.990 178.102 176.300 -0.314 0.000 1.129 62 R CA 1.585 57.581 56.100 -0.173 0.000 0.925 62 R CB -0.312 29.911 30.300 -0.129 0.000 0.850 62 R HN 0.134 nan 8.270 nan 0.000 0.431 63 E N -0.338 119.538 120.200 -0.540 0.000 2.051 63 E HA -0.116 4.234 4.350 0.000 0.000 0.192 63 E C 2.022 178.221 176.600 -0.669 0.000 0.991 63 E CA 1.697 57.622 56.400 -0.791 0.000 0.799 63 E CB -0.561 28.337 29.700 -1.335 0.000 0.748 63 E HN 0.390 nan 8.360 nan 0.000 0.449 64 T N 2.042 116.344 114.554 -0.420 0.000 2.737 64 T HA -0.182 4.168 4.350 0.000 0.000 0.269 64 T C 1.770 176.291 174.700 -0.297 0.000 1.040 64 T CA 1.278 63.216 62.100 -0.269 0.000 1.142 64 T CB -0.052 68.765 68.868 -0.086 0.000 0.861 64 T HN 0.106 nan 8.240 nan 0.000 0.456 65 Q N 0.741 120.406 119.800 -0.226 0.000 2.046 65 Q HA -0.007 4.333 4.340 0.000 0.000 0.200 65 Q C 2.360 178.248 176.000 -0.186 0.000 0.975 65 Q CA 1.197 56.897 55.803 -0.170 0.000 0.836 65 Q CB -0.388 28.275 28.738 -0.124 0.000 0.896 65 Q HN 0.523 nan 8.270 nan 0.000 0.428 66 K N 0.598 120.860 120.400 -0.231 0.000 2.032 66 K HA -0.161 4.159 4.320 0.000 0.000 0.209 66 K C 2.045 178.544 176.600 -0.168 0.000 1.048 66 K CA 1.348 57.509 56.287 -0.210 0.000 0.927 66 K CB -0.127 32.210 32.500 -0.272 0.000 0.712 66 K HN 0.123 nan 8.250 nan 0.000 0.441 67 A N 1.851 124.556 122.820 -0.193 0.000 1.903 67 A HA -0.230 4.090 4.320 0.000 0.000 0.219 67 A C 1.990 179.534 177.584 -0.066 0.000 1.191 67 A CA 1.944 53.954 52.037 -0.044 0.000 0.638 67 A CB -0.503 18.336 19.000 -0.268 0.000 0.823 67 A HN 0.253 nan 8.150 nan 0.000 0.451 68 K N -0.710 119.597 120.400 -0.155 0.000 2.097 68 K HA -0.109 4.211 4.320 0.000 0.000 0.206 68 K C 2.139 178.668 176.600 -0.118 0.000 1.049 68 K CA 1.272 57.499 56.287 -0.099 0.000 0.933 68 K CB -1.032 31.422 32.500 -0.077 0.000 0.717 68 K HN 0.505 nan 8.250 nan 0.000 0.442 69 G N 2.449 111.178 108.800 -0.118 0.000 2.453 69 G HA2 -0.245 3.715 3.960 0.000 0.000 0.215 69 G HA3 -0.245 3.715 3.960 0.000 0.000 0.215 69 G C 1.190 176.006 174.900 -0.141 0.000 1.201 69 G CA 0.565 45.594 45.100 -0.117 0.000 0.784 69 G HN 0.325 nan 8.290 nan 0.000 0.545 70 N N 0.986 119.607 118.700 -0.131 0.000 2.519 70 N HA -0.076 4.664 4.740 0.000 0.000 0.186 70 N C 1.839 177.223 175.510 -0.210 0.000 1.062 70 N CA 1.130 54.102 53.050 -0.131 0.000 0.910 70 N CB -0.189 38.298 38.487 -0.000 0.000 0.958 70 N HN 0.715 nan 8.380 nan 0.000 0.445 71 E N 1.037 120.979 120.200 -0.428 0.000 2.028 71 E HA -0.166 4.184 4.350 0.000 0.000 0.191 71 E C 1.564 177.992 176.600 -0.286 0.000 0.988 71 E CA 0.828 56.742 56.400 -0.811 0.000 0.799 71 E CB 0.146 29.454 29.700 -0.652 0.000 0.755 71 E HN 0.111 nan 8.360 nan 0.000 0.447 72 Q N 0.557 120.251 119.800 -0.176 0.000 2.030 72 Q HA -0.175 4.165 4.340 0.000 0.000 0.204 72 Q C 2.387 178.343 176.000 -0.073 0.000 0.986 72 Q CA 1.551 57.300 55.803 -0.090 0.000 0.843 72 Q CB -0.832 27.859 28.738 -0.079 0.000 0.904 72 Q HN 0.271 nan 8.270 nan 0.000 0.420 73 S N -0.063 115.560 115.700 -0.128 0.000 2.393 73 S HA -0.202 4.268 4.470 0.000 0.000 0.234 73 S C 1.830 176.341 174.600 -0.148 0.000 1.064 73 S CA 1.464 59.558 58.200 -0.178 0.000 1.088 73 S CB -0.367 62.656 63.200 -0.294 0.000 0.939 73 S HN 0.402 nan 8.310 nan 0.000 0.448 74 F N 1.031 120.982 119.950 0.001 0.000 2.259 74 F HA 0.136 4.663 4.527 0.000 0.000 0.298 74 F C 2.671 178.494 175.800 0.039 0.000 1.088 74 F CA 0.939 58.980 58.000 0.069 0.000 1.358 74 F CB -0.163 38.944 39.000 0.178 0.000 1.040 74 F HN 0.175 nan 8.300 nan 0.000 0.505 75 R N 0.321 120.922 120.500 0.168 0.000 2.096 75 R HA -0.135 4.205 4.340 0.000 0.000 0.235 75 R C 1.794 178.137 176.300 0.072 0.000 1.127 75 R CA 1.567 57.728 56.100 0.103 0.000 0.968 75 R CB -0.281 30.044 30.300 0.042 0.000 0.861 75 R HN 0.171 nan 8.270 nan 0.000 0.440 76 V N 0.533 120.472 119.914 0.041 0.000 2.535 76 V HA -0.051 4.069 4.120 0.000 0.000 0.246 76 V C 2.771 178.863 176.094 -0.003 0.000 1.045 76 V CA 1.750 64.054 62.300 0.007 0.000 1.058 76 V CB -0.596 31.218 31.823 -0.015 0.000 0.689 76 V HN 0.571 nan 8.190 nan 0.000 0.461 77 S N 0.511 116.230 115.700 0.030 0.000 2.359 77 S HA -0.245 4.225 4.470 0.000 0.000 0.223 77 S C 2.033 176.628 174.600 -0.009 0.000 1.039 77 S CA 2.181 60.391 58.200 0.016 0.000 1.042 77 S CB -0.565 62.728 63.200 0.155 0.000 0.915 77 S HN 0.386 nan 8.310 nan 0.000 0.439 78 L N 0.429 121.715 121.223 0.104 0.000 1.951 78 L HA -0.271 4.069 4.340 0.000 0.000 0.222 78 L C 2.856 179.742 176.870 0.026 0.000 1.078 78 L CA 2.191 57.093 54.840 0.104 0.000 0.778 78 L CB -0.362 41.782 42.059 0.143 0.000 0.893 78 L HN 0.556 nan 8.230 nan 0.000 0.436 79 R N -0.842 119.667 120.500 0.016 0.000 2.119 79 R HA -0.212 4.128 4.340 0.000 0.000 0.246 79 R C 2.034 178.277 176.300 -0.095 0.000 1.146 79 R CA 2.369 58.462 56.100 -0.013 0.000 0.962 79 R CB -0.385 29.911 30.300 -0.006 0.000 0.863 79 R HN 0.390 nan 8.270 nan 0.000 0.442 80 T N 1.602 116.052 114.554 -0.173 0.000 2.737 80 T HA -0.055 4.295 4.350 0.000 0.000 0.265 80 T C 1.866 176.078 174.700 -0.813 0.000 1.038 80 T CA 1.465 63.355 62.100 -0.351 0.000 1.144 80 T CB -0.144 68.546 68.868 -0.296 0.000 0.866 80 T HN 0.190 nan 8.240 nan 0.000 0.434 81 L N 0.635 121.400 121.223 -0.764 0.000 2.042 81 L HA -0.086 4.254 4.340 0.000 0.000 0.210 81 L C 2.449 178.992 176.870 -0.546 0.000 1.076 81 L CA 1.043 55.332 54.840 -0.918 0.000 0.749 81 L CB -1.004 40.765 42.059 -0.483 0.000 0.893 81 L HN 0.236 nan 8.230 nan 0.000 0.432 82 L N 0.168 121.295 121.223 -0.159 0.000 1.952 82 L HA -0.269 4.071 4.340 0.000 0.000 0.231 82 L C 2.741 179.611 176.870 -0.000 0.000 1.088 82 L CA 1.907 56.801 54.840 0.091 0.000 0.802 82 L CB -1.628 40.502 42.059 0.117 0.000 0.903 82 L HN 0.362 nan 8.230 nan 0.000 0.439 83 G N -1.547 107.222 108.800 -0.052 0.000 2.547 83 G HA2 -0.330 3.630 3.960 0.000 0.000 0.221 83 G HA3 -0.330 3.630 3.960 0.000 0.000 0.221 83 G C 1.397 176.284 174.900 -0.023 0.000 1.140 83 G CA 1.266 46.361 45.100 -0.008 0.000 0.760 83 G HN 0.476 nan 8.290 nan 0.000 0.583 84 Y N -0.522 119.528 120.300 -0.418 0.000 2.172 84 Y HA -0.292 4.258 4.550 0.000 0.000 0.280 84 Y C 2.108 177.635 175.900 -0.622 0.000 1.209 84 Y CA 1.245 58.943 58.100 -0.670 0.000 1.171 84 Y CB -0.224 37.551 38.460 -1.141 0.000 0.965 84 Y HN 0.391 nan 8.280 nan 0.000 0.520 85 Y N -1.743 118.639 120.300 0.136 0.000 2.584 85 Y HA 0.249 4.799 4.550 0.000 0.000 0.254 85 Y C 0.329 176.283 175.900 0.089 0.000 1.177 85 Y CA -0.648 57.507 58.100 0.092 0.000 1.216 85 Y CB -0.627 37.892 38.460 0.098 0.000 1.172 85 Y HN 0.095 nan 8.280 nan 0.000 0.529 86 N N 1.056 119.848 118.700 0.153 0.000 2.754 86 N HA -0.198 4.542 4.740 0.000 0.000 0.248 86 N C -0.918 174.692 175.510 0.166 0.000 1.093 86 N CA -0.022 53.104 53.050 0.126 0.000 0.699 86 N CB -0.512 38.033 38.487 0.097 0.000 1.016 86 N HN 0.404 nan 8.380 nan 0.000 0.552 87 Q N 0.832 120.773 119.800 0.234 0.000 2.359 87 Q HA 0.109 4.450 4.340 0.000 0.000 0.249 87 Q C -0.044 176.069 176.000 0.188 0.000 1.181 87 Q CA 0.395 56.365 55.803 0.279 0.000 0.897 87 Q CB 0.808 29.824 28.738 0.464 0.000 1.424 87 Q HN 0.161 nan 8.270 nan 0.000 0.478 88 S N 2.050 117.828 115.700 0.130 0.000 2.555 88 S HA 0.159 4.629 4.470 0.000 0.000 0.293 88 S C 0.659 175.293 174.600 0.056 0.000 1.248 88 S CA -0.278 57.969 58.200 0.079 0.000 1.096 88 S CB 0.283 63.517 63.200 0.058 0.000 0.881 88 S HN 0.660 nan 8.310 nan 0.000 0.498 89 A N 3.891 126.734 122.820 0.038 0.000 2.363 89 A HA 0.464 4.784 4.320 0.000 0.000 0.291 89 A C 1.702 179.269 177.584 -0.028 0.000 1.210 89 A CA 0.530 52.566 52.037 -0.003 0.000 0.892 89 A CB -0.864 18.138 19.000 0.003 0.000 1.121 89 A HN 1.751 nan 8.150 nan 0.000 0.522 90 G N -2.751 106.021 108.800 -0.047 0.000 2.397 90 G HA2 0.136 4.096 3.960 0.000 0.000 0.211 90 G HA3 0.136 4.096 3.960 0.000 0.000 0.211 90 G C 0.931 175.787 174.900 -0.073 0.000 1.077 90 G CA 0.496 45.569 45.100 -0.045 0.000 0.649 90 G HN 2.095 nan 8.290 nan 0.000 0.511 91 G N -0.037 108.687 108.800 -0.127 0.000 2.491 91 G HA2 0.626 4.586 3.960 0.000 0.000 0.327 91 G HA3 0.626 4.586 3.960 0.000 0.000 0.327 91 G C -0.079 174.658 174.900 -0.271 0.000 1.189 91 G CA 0.895 45.896 45.100 -0.166 0.000 0.956 91 G HN 1.163 nan 8.290 nan 0.000 0.491 92 S N -0.961 114.622 115.700 -0.195 0.000 2.562 92 S HA 0.510 4.980 4.470 0.000 0.000 0.275 92 S C -0.423 174.112 174.600 -0.107 0.000 1.281 92 S CA -0.528 57.586 58.200 -0.143 0.000 1.045 92 S CB 0.226 63.396 63.200 -0.049 0.000 0.962 92 S HN 0.574 nan 8.310 nan 0.000 0.503 93 H N 0.935 120.004 119.070 -0.002 0.000 2.865 93 H HA 0.500 5.056 4.556 0.000 0.000 0.372 93 H C -0.329 174.987 175.328 -0.020 0.000 1.173 93 H CA -1.134 54.897 56.048 -0.029 0.000 1.147 93 H CB 2.207 31.991 29.762 0.036 0.000 1.805 93 H HN 0.548 nan 8.280 nan 0.000 0.553 94 T N 1.900 116.492 114.554 0.064 0.000 2.927 94 T HA 0.615 4.965 4.350 0.000 0.000 0.286 94 T C -0.508 174.209 174.700 0.028 0.000 1.040 94 T CA -0.690 61.420 62.100 0.018 0.000 1.010 94 T CB 1.095 69.947 68.868 -0.026 0.000 1.177 94 T HN 0.342 nan 8.240 nan 0.000 0.546 95 I N 1.112 121.670 120.570 -0.020 0.000 2.722 95 I HA 0.391 4.561 4.170 0.000 0.000 0.292 95 I C -1.167 174.862 176.117 -0.146 0.000 1.267 95 I CA -0.975 60.297 61.300 -0.048 0.000 1.036 95 I CB 2.279 40.197 38.000 -0.137 0.000 1.281 95 I HN 0.470 nan 8.210 nan 0.000 0.423 96 Q N 5.021 124.763 119.800 -0.097 0.000 2.305 96 Q HA 0.706 5.046 4.340 0.000 0.000 0.271 96 Q C -1.459 174.437 176.000 -0.174 0.000 1.046 96 Q CA -1.042 54.691 55.803 -0.116 0.000 0.798 96 Q CB 3.503 32.227 28.738 -0.023 0.000 1.286 96 Q HN 0.430 nan 8.270 nan 0.000 0.435 97 V N 2.723 122.495 119.914 -0.236 0.000 2.417 97 V HA 0.404 4.524 4.120 0.000 0.000 0.291 97 V C -0.410 175.471 176.094 -0.356 0.000 1.024 97 V CA -0.775 61.314 62.300 -0.351 0.000 0.861 97 V CB 1.530 33.188 31.823 -0.275 0.000 0.985 97 V HN 0.707 nan 8.190 nan 0.000 0.436 98 I N 4.781 125.147 120.570 -0.341 0.000 2.361 98 I HA 0.432 4.603 4.170 0.000 0.000 0.282 98 I C 0.293 176.326 176.117 -0.140 0.000 1.075 98 I CA 0.362 61.415 61.300 -0.412 0.000 1.205 98 I CB 0.869 38.660 38.000 -0.349 0.000 1.406 98 I HN 0.796 nan 8.210 nan 0.000 0.481 99 S N 4.289 119.986 115.700 -0.005 0.000 2.575 99 S HA 0.956 5.426 4.470 0.000 0.000 0.278 99 S C -0.518 174.344 174.600 0.438 0.000 1.139 99 S CA -0.292 58.081 58.200 0.288 0.000 0.954 99 S CB 2.419 65.814 63.200 0.325 0.000 1.054 99 S HN 0.846 nan 8.310 nan 0.000 0.483 100 G N 0.842 109.970 108.800 0.547 0.000 2.342 100 G HA2 0.539 4.499 3.960 0.000 0.000 0.297 100 G HA3 0.539 4.499 3.960 0.000 0.000 0.297 100 G C -0.965 174.070 174.900 0.224 0.000 1.313 100 G CA -0.041 45.336 45.100 0.461 0.000 0.830 100 G HN 1.838 nan 8.290 nan 0.000 0.506 101 c N -1.229 117.435 118.600 0.107 0.000 2.563 101 c HA 0.881 5.451 4.570 0.000 0.000 0.314 101 c C -0.462 173.601 174.090 -0.045 0.000 1.199 101 c CA -1.080 55.216 56.329 -0.055 0.000 1.564 101 c CB 1.335 43.819 42.510 -0.043 0.000 2.173 101 c HN 0.758 nan 8.230 nan 0.000 0.485 102 E N 1.822 121.943 120.200 -0.133 0.000 2.101 102 E HA 0.464 4.814 4.350 0.000 0.000 0.260 102 E C -0.294 176.273 176.600 -0.056 0.000 0.897 102 E CA -0.307 56.051 56.400 -0.070 0.000 0.744 102 E CB 1.898 31.531 29.700 -0.111 0.000 1.140 102 E HN 0.775 nan 8.360 nan 0.000 0.419 103 V N 0.429 120.333 119.914 -0.017 0.000 2.472 103 V HA 0.794 4.914 4.120 0.000 0.000 0.290 103 V C 0.530 176.602 176.094 -0.036 0.000 1.037 103 V CA -0.512 61.775 62.300 -0.023 0.000 0.908 103 V CB 1.460 33.281 31.823 -0.003 0.000 0.985 103 V HN 0.551 nan 8.190 nan 0.000 0.454 104 G N 2.833 111.603 108.800 -0.049 0.000 2.588 104 G HA2 0.392 4.352 3.960 0.000 0.000 0.281 104 G HA3 0.392 4.352 3.960 0.000 0.000 0.281 104 G C 0.765 175.625 174.900 -0.066 0.000 1.236 104 G CA 0.041 45.099 45.100 -0.069 0.000 0.969 104 G HN 0.969 nan 8.290 nan 0.000 0.504 105 S N 0.181 115.831 115.700 -0.084 0.000 2.419 105 S HA -0.153 4.317 4.470 0.000 0.000 0.235 105 S C 1.864 176.442 174.600 -0.037 0.000 1.019 105 S CA 1.741 59.902 58.200 -0.065 0.000 0.982 105 S CB -0.183 62.975 63.200 -0.071 0.000 0.789 105 S HN 0.806 nan 8.310 nan 0.000 0.490 106 D N 0.074 120.451 120.400 -0.038 0.000 2.355 106 D HA 0.183 4.823 4.640 0.000 0.000 0.218 106 D C 1.295 177.578 176.300 -0.028 0.000 1.004 106 D CA 0.815 54.797 54.000 -0.030 0.000 0.880 106 D CB -0.640 40.141 40.800 -0.031 0.000 0.911 106 D HN 0.406 nan 8.370 nan 0.000 0.528 107 G N 0.035 108.819 108.800 -0.027 0.000 2.175 107 G HA2 -0.326 3.634 3.960 0.000 0.000 0.244 107 G HA3 -0.326 3.634 3.960 0.000 0.000 0.244 107 G C 0.594 175.476 174.900 -0.031 0.000 0.982 107 G CA 0.179 45.264 45.100 -0.026 0.000 0.641 107 G HN 0.522 nan 8.290 nan 0.000 0.527 108 R N -0.549 119.931 120.500 -0.034 0.000 2.983 108 R HA 0.760 5.100 4.340 0.000 0.000 0.241 108 R C 0.186 176.461 176.300 -0.041 0.000 1.202 108 R CA -0.064 56.014 56.100 -0.036 0.000 1.080 108 R CB -0.069 30.209 30.300 -0.036 0.000 1.019 108 R HN 0.590 nan 8.270 nan 0.000 0.527 109 L N 1.104 122.299 121.223 -0.046 0.000 2.376 109 L HA 0.320 4.660 4.340 0.000 0.000 0.275 109 L C -0.262 176.571 176.870 -0.062 0.000 0.987 109 L CA -0.000 54.805 54.840 -0.058 0.000 0.828 109 L CB 1.751 43.774 42.059 -0.060 0.000 1.249 109 L HN 0.649 nan 8.230 nan 0.000 0.409 110 L N 3.062 124.242 121.223 -0.072 0.000 2.202 110 L HA 0.343 4.683 4.340 0.000 0.000 0.205 110 L C 0.816 177.637 176.870 -0.082 0.000 1.083 110 L CA 0.271 55.071 54.840 -0.067 0.000 0.790 110 L CB -0.123 41.899 42.059 -0.061 0.000 0.942 110 L HN 0.650 nan 8.230 nan 0.000 0.452 111 R N -0.504 119.917 120.500 -0.132 0.000 2.725 111 R HA 0.415 4.755 4.340 0.000 0.000 0.254 111 R C -1.466 174.648 176.300 -0.309 0.000 1.076 111 R CA -0.280 55.718 56.100 -0.170 0.000 0.940 111 R CB 1.673 31.892 30.300 -0.135 0.000 1.260 111 R HN 0.019 nan 8.270 nan 0.000 0.466 112 G N 3.551 112.213 108.800 -0.230 0.000 2.502 112 G HA2 0.518 4.478 3.960 0.000 0.000 0.311 112 G HA3 0.518 4.478 3.960 0.000 0.000 0.311 112 G C -1.313 173.527 174.900 -0.099 0.000 1.270 112 G CA -0.317 44.647 45.100 -0.227 0.000 0.948 112 G HN 0.395 nan 8.290 nan 0.000 0.487 113 Y N 0.008 120.359 120.300 0.085 0.000 2.602 113 Y HA 0.837 5.387 4.550 0.000 0.000 0.330 113 Y C -0.083 175.912 175.900 0.157 0.000 1.114 113 Y CA -2.845 55.318 58.100 0.105 0.000 1.182 113 Y CB 1.565 40.083 38.460 0.096 0.000 1.305 113 Y HN 0.417 nan 8.280 nan 0.000 0.502 114 Q N 1.401 121.458 119.800 0.429 0.000 2.429 114 Q HA 0.337 4.677 4.340 0.000 0.000 0.247 114 Q C -2.153 174.113 176.000 0.444 0.000 0.915 114 Q CA -0.324 55.736 55.803 0.428 0.000 0.971 114 Q CB 2.145 31.180 28.738 0.496 0.000 1.468 114 Q HN 1.084 nan 8.270 nan 0.000 0.439 115 Q N 2.053 122.075 119.800 0.371 0.000 2.435 115 Q HA 0.560 4.900 4.340 0.000 0.000 0.282 115 Q C -1.698 174.528 176.000 0.376 0.000 1.020 115 Q CA -0.683 55.357 55.803 0.395 0.000 0.820 115 Q CB 2.319 31.185 28.738 0.213 0.000 1.436 115 Q HN 0.488 nan 8.270 nan 0.000 0.395 116 Y N -0.060 120.389 120.300 0.248 0.000 2.485 116 Y HA 0.745 5.295 4.550 0.000 0.000 0.345 116 Y C -0.572 175.434 175.900 0.176 0.000 0.998 116 Y CA -0.995 57.231 58.100 0.210 0.000 1.059 116 Y CB 2.289 40.882 38.460 0.221 0.000 1.234 116 Y HN 0.700 nan 8.280 nan 0.000 0.461 117 A N 2.850 125.807 122.820 0.227 0.000 2.267 117 A HA 0.499 4.819 4.320 0.000 0.000 0.315 117 A C -1.993 175.704 177.584 0.189 0.000 1.297 117 A CA -0.546 51.593 52.037 0.170 0.000 0.865 117 A CB -0.094 18.952 19.000 0.076 0.000 1.165 117 A HN 0.618 nan 8.150 nan 0.000 0.513 118 Y N 2.660 122.999 120.300 0.065 0.000 2.353 118 Y HA 0.352 4.902 4.550 0.000 0.000 0.340 118 Y C 0.212 176.078 175.900 -0.056 0.000 0.972 118 Y CA -0.783 57.318 58.100 0.001 0.000 1.157 118 Y CB 0.576 39.042 38.460 0.010 0.000 1.157 118 Y HN 0.902 nan 8.280 nan 0.000 0.495 119 D N 4.220 124.309 120.400 -0.518 0.000 3.044 119 D HA -0.231 4.409 4.640 0.000 0.000 0.223 119 D C 1.051 177.207 176.300 -0.240 0.000 1.191 119 D CA 2.094 55.803 54.000 -0.485 0.000 0.881 119 D CB -1.176 39.116 40.800 -0.846 0.000 1.115 119 D HN 1.202 nan 8.370 nan 0.000 0.408 120 G N -2.202 106.521 108.800 -0.127 0.000 2.151 120 G HA2 -0.112 3.848 3.960 0.000 0.000 0.140 120 G HA3 -0.112 3.848 3.960 0.000 0.000 0.140 120 G C 0.111 175.004 174.900 -0.012 0.000 1.020 120 G CA -0.055 45.013 45.100 -0.054 0.000 0.688 120 G HN 0.509 nan 8.290 nan 0.000 0.500 121 C N 1.126 120.440 119.300 0.024 0.000 2.994 121 C HA 0.649 5.110 4.460 0.000 0.000 0.305 121 C C -0.085 174.998 174.990 0.155 0.000 1.251 121 C CA -0.587 58.474 59.018 0.073 0.000 1.478 121 C CB 1.545 29.315 27.740 0.051 0.000 1.922 121 C HN 0.649 nan 8.230 nan 0.000 0.472 122 D N 0.588 121.078 120.400 0.150 0.000 2.400 122 D HA 0.150 4.790 4.640 0.000 0.000 0.238 122 D C -0.033 176.433 176.300 0.276 0.000 1.157 122 D CA -0.062 54.063 54.000 0.209 0.000 0.889 122 D CB 0.813 41.710 40.800 0.163 0.000 1.199 122 D HN 0.555 nan 8.370 nan 0.000 0.436 123 Y N 1.237 121.636 120.300 0.166 0.000 2.435 123 Y HA 0.377 4.927 4.550 0.000 0.000 0.251 123 Y C 0.044 175.974 175.900 0.050 0.000 1.077 123 Y CA 0.013 58.176 58.100 0.106 0.000 1.243 123 Y CB 0.145 38.670 38.460 0.109 0.000 1.107 123 Y HN 0.461 nan 8.280 nan 0.000 0.496 124 I N 0.594 121.241 120.570 0.129 0.000 2.647 124 I HA 0.685 4.855 4.170 0.000 0.000 0.295 124 I C -1.412 174.904 176.117 0.331 0.000 1.078 124 I CA -1.195 60.127 61.300 0.037 0.000 1.048 124 I CB 1.711 39.529 38.000 -0.302 0.000 1.239 124 I HN 0.276 nan 8.210 nan 0.000 0.421 125 A N 6.596 129.638 122.820 0.369 0.000 2.331 125 A HA 0.704 5.024 4.320 0.000 0.000 0.320 125 A C -1.337 176.517 177.584 0.450 0.000 1.138 125 A CA -0.592 51.687 52.037 0.403 0.000 0.790 125 A CB 0.965 20.117 19.000 0.254 0.000 1.206 125 A HN 0.743 nan 8.150 nan 0.000 0.470 126 L N 2.712 124.138 121.223 0.338 0.000 2.380 126 L HA 0.234 4.574 4.340 0.000 0.000 0.273 126 L C 0.469 177.339 176.870 0.000 0.000 1.138 126 L CA 0.291 55.095 54.840 -0.060 0.000 0.832 126 L CB 0.002 41.934 42.059 -0.211 0.000 1.124 126 L HN 0.840 nan 8.230 nan 0.000 0.454 127 N N 2.861 121.516 118.700 -0.075 0.000 2.322 127 N HA 0.038 4.778 4.740 0.000 0.000 0.270 127 N C -0.094 175.399 175.510 -0.027 0.000 1.286 127 N CA -0.400 52.640 53.050 -0.016 0.000 0.948 127 N CB 0.348 38.822 38.487 -0.021 0.000 1.164 127 N HN 0.689 nan 8.380 nan 0.000 0.551 128 E N 0.234 120.429 120.200 -0.009 0.000 2.403 128 E HA -0.059 4.291 4.350 0.000 0.000 0.187 128 E C -0.283 176.299 176.600 -0.031 0.000 1.073 128 E CA 0.110 56.501 56.400 -0.015 0.000 0.888 128 E CB -0.012 29.689 29.700 -0.000 0.000 1.035 128 E HN 0.520 nan 8.360 nan 0.000 0.471 129 D N -0.134 120.238 120.400 -0.046 0.000 2.441 129 D HA -0.049 4.591 4.640 0.000 0.000 0.210 129 D C 0.760 177.020 176.300 -0.066 0.000 1.102 129 D CA -0.227 53.745 54.000 -0.047 0.000 0.840 129 D CB 0.362 41.138 40.800 -0.041 0.000 0.990 129 D HN 0.061 nan 8.370 nan 0.000 0.505 130 L N 0.326 121.492 121.223 -0.094 0.000 3.839 130 L HA -0.244 4.096 4.340 0.000 0.000 0.416 130 L C 0.678 177.467 176.870 -0.135 0.000 1.195 130 L CA 0.980 55.748 54.840 -0.119 0.000 0.946 130 L CB -2.045 39.971 42.059 -0.072 0.000 1.891 130 L HN 0.289 nan 8.230 nan 0.000 0.963 131 K N -1.869 118.440 120.400 -0.152 0.000 2.556 131 K HA 0.211 4.531 4.320 0.000 0.000 0.201 131 K C 0.636 177.142 176.600 -0.158 0.000 1.423 131 K CA 0.607 56.822 56.287 -0.121 0.000 1.010 131 K CB 1.037 33.502 32.500 -0.059 0.000 1.409 131 K HN 0.233 nan 8.250 nan 0.000 0.538 132 T N 0.236 114.680 114.554 -0.183 0.000 2.916 132 T HA 0.420 4.770 4.350 0.000 0.000 0.292 132 T C -1.209 173.373 174.700 -0.195 0.000 1.055 132 T CA -0.703 61.320 62.100 -0.128 0.000 1.009 132 T CB 1.366 70.234 68.868 0.000 0.000 1.118 132 T HN 0.042 nan 8.240 nan 0.000 0.497 133 W N 0.566 121.900 121.300 0.056 0.000 2.492 133 W HA 0.700 5.360 4.660 0.000 0.000 0.373 133 W C 0.104 176.644 176.519 0.034 0.000 1.323 133 W CA -0.388 56.990 57.345 0.055 0.000 1.406 133 W CB 0.778 30.259 29.460 0.036 0.000 1.398 133 W HN 0.449 nan 8.180 nan 0.000 0.671 134 T N 0.634 115.369 114.554 0.302 0.000 3.159 134 T HA 0.672 5.022 4.350 0.000 0.000 0.343 134 T C -1.246 173.525 174.700 0.119 0.000 1.364 134 T CA -0.590 61.607 62.100 0.162 0.000 1.102 134 T CB 1.399 70.338 68.868 0.118 0.000 1.263 134 T HN 0.737 nan 8.240 nan 0.000 0.477 135 A N 1.073 123.930 122.820 0.062 0.000 2.567 135 A HA 0.854 5.174 4.320 0.000 0.000 0.291 135 A C -0.336 177.249 177.584 0.002 0.000 1.048 135 A CA -0.110 51.940 52.037 0.022 0.000 0.661 135 A CB 0.444 19.425 19.000 -0.031 0.000 1.288 135 A HN 1.258 nan 8.150 nan 0.000 0.424 136 A N 0.026 122.843 122.820 -0.005 0.000 2.538 136 A HA 0.524 4.844 4.320 0.000 0.000 0.269 136 A C -0.199 177.371 177.584 -0.025 0.000 1.231 136 A CA 0.800 52.833 52.037 -0.008 0.000 0.948 136 A CB -0.552 18.451 19.000 0.005 0.000 1.110 136 A HN 0.933 nan 8.150 nan 0.000 0.529 137 D N -1.618 118.752 120.400 -0.050 0.000 2.344 137 D HA 0.482 5.122 4.640 0.000 0.000 0.239 137 D C 0.437 176.662 176.300 -0.124 0.000 1.064 137 D CA -0.675 53.283 54.000 -0.070 0.000 0.829 137 D CB 1.053 41.807 40.800 -0.077 0.000 1.129 137 D HN -0.120 nan 8.370 nan 0.000 0.506 138 M N 1.924 121.464 119.600 -0.099 0.000 2.394 138 M HA 0.118 4.598 4.480 0.000 0.000 0.264 138 M C 1.945 178.126 176.300 -0.197 0.000 1.073 138 M CA 0.574 55.784 55.300 -0.149 0.000 1.111 138 M CB -0.829 31.707 32.600 -0.106 0.000 1.401 138 M HN 0.725 nan 8.290 nan 0.000 0.448 139 A N 0.470 123.235 122.820 -0.091 0.000 1.862 139 A HA -0.218 4.103 4.320 0.000 0.000 0.217 139 A C 2.339 179.712 177.584 -0.351 0.000 1.251 139 A CA 2.792 54.847 52.037 0.031 0.000 0.673 139 A CB -1.508 17.627 19.000 0.225 0.000 0.843 139 A HN 0.480 nan 8.150 nan 0.000 0.458 140 A N -1.675 120.638 122.820 -0.845 0.000 2.131 140 A HA 0.038 4.358 4.320 0.000 0.000 0.220 140 A C 1.966 179.031 177.584 -0.864 0.000 1.158 140 A CA 1.664 52.776 52.037 -1.542 0.000 0.665 140 A CB -0.576 17.491 19.000 -1.554 0.000 0.795 140 A HN 0.453 nan 8.150 nan 0.000 0.460 141 L N -0.270 120.582 121.223 -0.619 0.000 2.079 141 L HA -0.177 4.163 4.340 0.000 0.000 0.210 141 L C 2.328 178.765 176.870 -0.722 0.000 1.081 141 L CA 1.573 56.044 54.840 -0.616 0.000 0.752 141 L CB -0.508 41.238 42.059 -0.522 0.000 0.896 141 L HN 0.443 nan 8.230 nan 0.000 0.433 142 I N -1.437 118.745 120.570 -0.647 0.000 2.264 142 I HA -0.310 3.860 4.170 0.000 0.000 0.248 142 I C 1.872 177.691 176.117 -0.497 0.000 1.111 142 I CA 1.594 62.503 61.300 -0.652 0.000 1.382 142 I CB -0.470 36.921 38.000 -1.016 0.000 1.060 142 I HN 0.229 nan 8.210 nan 0.000 0.418 143 T N -0.308 113.965 114.554 -0.469 0.000 3.044 143 T HA -0.018 4.332 4.350 0.000 0.000 0.250 143 T C 1.764 175.876 174.700 -0.981 0.000 1.081 143 T CA 0.186 61.986 62.100 -0.501 0.000 1.040 143 T CB 0.198 68.927 68.868 -0.230 0.000 0.962 143 T HN 0.272 nan 8.240 nan 0.000 0.506 144 K N 0.783 120.687 120.400 -0.828 0.000 2.002 144 K HA -0.172 4.148 4.320 0.000 0.000 0.209 144 K C 1.841 178.223 176.600 -0.364 0.000 1.048 144 K CA 1.568 57.350 56.287 -0.842 0.000 0.930 144 K CB -0.072 32.110 32.500 -0.530 0.000 0.714 144 K HN 0.290 nan 8.250 nan 0.000 0.438 145 H N 0.260 119.098 119.070 -0.388 0.000 2.462 145 H HA 0.026 4.582 4.556 0.000 0.000 0.292 145 H C 1.526 176.798 175.328 -0.094 0.000 1.049 145 H CA 0.989 56.927 56.048 -0.184 0.000 1.334 145 H CB -0.021 29.646 29.762 -0.157 0.000 1.404 145 H HN 0.198 nan 8.280 nan 0.000 0.544 146 K N -0.372 120.019 120.400 -0.016 0.000 2.574 146 K HA -0.122 4.198 4.320 0.000 0.000 0.193 146 K C 0.463 177.314 176.600 0.418 0.000 1.035 146 K CA 0.761 57.123 56.287 0.125 0.000 0.982 146 K CB 0.139 32.697 32.500 0.096 0.000 0.795 146 K HN 0.238 nan 8.250 nan 0.000 0.491 147 W N -0.675 120.626 121.300 0.001 0.000 3.471 147 W HA 0.194 4.854 4.660 0.000 0.000 0.230 147 W C 1.028 177.598 176.519 0.086 0.000 1.105 147 W CA -0.388 56.986 57.345 0.050 0.000 1.631 147 W CB -0.416 29.083 29.460 0.064 0.000 0.848 147 W HN 0.032 nan 8.180 nan 0.000 0.766 148 E N 0.814 121.176 120.200 0.270 0.000 2.428 148 E HA -0.090 4.260 4.350 0.000 0.000 0.199 148 E C 0.603 177.245 176.600 0.070 0.000 1.172 148 E CA 0.710 57.210 56.400 0.167 0.000 0.941 148 E CB -0.132 29.587 29.700 0.031 0.000 1.001 148 E HN 0.343 nan 8.360 nan 0.000 0.501 149 Q N -2.236 117.631 119.800 0.113 0.000 1.842 149 Q HA 0.204 4.544 4.340 0.000 0.000 0.180 149 Q C 0.202 176.258 176.000 0.093 0.000 0.751 149 Q CA 0.353 56.199 55.803 0.072 0.000 0.861 149 Q CB 1.399 30.168 28.738 0.051 0.000 1.223 149 Q HN 0.192 nan 8.270 nan 0.000 0.401 150 A N -0.369 122.533 122.820 0.137 0.000 2.628 150 A HA 0.548 4.868 4.320 0.000 0.000 0.267 150 A C 1.190 178.836 177.584 0.102 0.000 1.159 150 A CA 0.439 52.544 52.037 0.113 0.000 0.972 150 A CB 0.305 19.386 19.000 0.136 0.000 1.211 150 A HN 0.330 nan 8.150 nan 0.000 0.576 151 G N 0.410 109.286 108.800 0.127 0.000 2.212 151 G HA2 -0.374 3.586 3.960 0.000 0.000 0.267 151 G HA3 -0.374 3.586 3.960 0.000 0.000 0.267 151 G C 0.748 175.715 174.900 0.112 0.000 1.002 151 G CA 1.248 46.417 45.100 0.114 0.000 0.729 151 G HN 0.630 nan 8.290 nan 0.000 0.517 152 E N 0.253 120.535 120.200 0.136 0.000 2.112 152 E HA 0.327 4.677 4.350 0.000 0.000 0.190 152 E C 2.604 179.314 176.600 0.185 0.000 0.979 152 E CA 1.506 57.922 56.400 0.027 0.000 0.814 152 E CB -0.573 28.959 29.700 -0.280 0.000 0.762 152 E HN 0.873 nan 8.360 nan 0.000 0.460 153 A N 0.666 123.769 122.820 0.472 0.000 2.292 153 A HA -0.143 4.177 4.320 0.000 0.000 0.209 153 A C 1.791 179.519 177.584 0.240 0.000 1.209 153 A CA 1.506 53.928 52.037 0.641 0.000 0.746 153 A CB -0.400 19.151 19.000 0.918 0.000 0.764 153 A HN 0.301 nan 8.150 nan 0.000 0.492 154 E N -0.813 119.485 120.200 0.163 0.000 2.606 154 E HA 0.050 4.400 4.350 0.000 0.000 0.224 154 E C 1.655 178.294 176.600 0.065 0.000 0.930 154 E CA -0.090 56.361 56.400 0.084 0.000 1.125 154 E CB -0.079 29.665 29.700 0.074 0.000 1.123 154 E HN 0.631 nan 8.360 nan 0.000 0.522 155 R N 0.629 121.165 120.500 0.060 0.000 2.275 155 R HA 0.142 4.482 4.340 0.000 0.000 0.199 155 R C 2.112 178.450 176.300 0.063 0.000 0.989 155 R CA 0.093 56.214 56.100 0.035 0.000 1.016 155 R CB 0.081 30.371 30.300 -0.017 0.000 0.918 155 R HN 0.166 nan 8.270 nan 0.000 0.473 156 L N 0.423 121.699 121.223 0.088 0.000 2.017 156 L HA -0.183 4.157 4.340 0.000 0.000 0.208 156 L C 2.445 179.403 176.870 0.147 0.000 1.073 156 L CA 1.514 56.441 54.840 0.144 0.000 0.745 156 L CB -0.396 41.755 42.059 0.154 0.000 0.894 156 L HN 0.218 nan 8.230 nan 0.000 0.432 157 R N -0.067 120.484 120.500 0.086 0.000 2.168 157 R HA -0.308 4.032 4.340 0.000 0.000 0.242 157 R C 2.287 178.634 176.300 0.078 0.000 1.123 157 R CA 1.866 58.002 56.100 0.059 0.000 0.928 157 R CB -1.086 29.235 30.300 0.034 0.000 0.873 157 R HN 0.433 nan 8.270 nan 0.000 0.434 158 A N 0.893 123.765 122.820 0.087 0.000 1.882 158 A HA -0.319 4.001 4.320 0.000 0.000 0.220 158 A C 2.123 179.797 177.584 0.150 0.000 1.253 158 A CA 2.137 54.233 52.037 0.099 0.000 0.664 158 A CB -1.213 17.844 19.000 0.096 0.000 0.838 158 A HN 0.586 nan 8.150 nan 0.000 0.460 159 Y N 0.403 120.739 120.300 0.061 0.000 2.089 159 Y HA -0.160 4.390 4.550 0.000 0.000 0.282 159 Y C 2.135 178.100 175.900 0.109 0.000 1.139 159 Y CA 1.893 60.049 58.100 0.094 0.000 1.123 159 Y CB -0.543 37.971 38.460 0.090 0.000 0.980 159 Y HN 0.237 nan 8.280 nan 0.000 0.493 160 L N 0.001 121.250 121.223 0.042 0.000 1.989 160 L HA -0.244 4.096 4.340 0.000 0.000 0.211 160 L C 2.373 179.202 176.870 -0.069 0.000 1.071 160 L CA 2.184 56.983 54.840 -0.067 0.000 0.749 160 L CB -0.646 41.444 42.059 0.052 0.000 0.890 160 L HN 0.302 nan 8.230 nan 0.000 0.431 161 E N -0.810 119.380 120.200 -0.018 0.000 2.285 161 E HA -0.047 4.303 4.350 0.000 0.000 0.194 161 E C 1.693 178.278 176.600 -0.025 0.000 0.997 161 E CA 0.625 57.011 56.400 -0.024 0.000 0.845 161 E CB 0.140 29.834 29.700 -0.010 0.000 0.782 161 E HN 0.555 nan 8.360 nan 0.000 0.491 162 G N 0.148 108.943 108.800 -0.009 0.000 2.508 162 G HA2 -0.078 3.882 3.960 0.000 0.000 0.217 162 G HA3 -0.078 3.882 3.960 0.000 0.000 0.217 162 G C 1.338 176.240 174.900 0.004 0.000 2.004 162 G CA 0.433 45.533 45.100 -0.001 0.000 0.750 162 G HN 0.032 nan 8.290 nan 0.000 0.730 163 T N 0.710 115.312 114.554 0.080 0.000 2.624 163 T HA -0.322 4.028 4.350 0.000 0.000 0.266 163 T C 2.257 177.038 174.700 0.135 0.000 1.050 163 T CA 1.773 63.994 62.100 0.202 0.000 1.163 163 T CB -0.831 68.301 68.868 0.440 0.000 0.861 163 T HN 0.385 nan 8.240 nan 0.000 0.443 164 c N 0.986 119.456 118.600 -0.217 0.000 2.550 164 c HA -0.126 4.444 4.570 0.000 0.000 0.287 164 c C 2.772 176.860 174.090 -0.004 0.000 1.210 164 c CA 1.237 57.431 56.329 -0.225 0.000 1.776 164 c CB -1.270 40.987 42.510 -0.421 0.000 2.032 164 c HN 0.468 nan 8.230 nan 0.000 0.439 165 V N 1.268 121.152 119.914 -0.049 0.000 2.311 165 V HA -0.331 3.789 4.120 0.000 0.000 0.256 165 V C 2.341 178.408 176.094 -0.045 0.000 1.077 165 V CA 2.697 64.978 62.300 -0.031 0.000 1.067 165 V CB -1.093 30.703 31.823 -0.046 0.000 0.659 165 V HN 0.654 nan 8.190 nan 0.000 0.451 166 E N -1.337 118.822 120.200 -0.067 0.000 2.070 166 E HA -0.276 4.074 4.350 0.000 0.000 0.197 166 E C 2.030 178.460 176.600 -0.283 0.000 1.004 166 E CA 2.116 58.409 56.400 -0.178 0.000 0.805 166 E CB -0.245 29.331 29.700 -0.206 0.000 0.744 166 E HN 0.765 nan 8.360 nan 0.000 0.451 167 W N 0.600 121.815 121.300 -0.141 0.000 2.443 167 W HA -0.052 4.608 4.660 0.000 0.000 0.296 167 W C 2.217 178.466 176.519 -0.449 0.000 1.202 167 W CA 0.094 57.254 57.345 -0.308 0.000 1.312 167 W CB -0.498 28.849 29.460 -0.190 0.000 1.120 167 W HN 0.107 nan 8.180 nan 0.000 0.536 168 L N 1.546 122.801 121.223 0.053 0.000 2.103 168 L HA -0.261 4.079 4.340 0.000 0.000 0.215 168 L C 2.387 179.234 176.870 -0.038 0.000 1.080 168 L CA 2.095 56.984 54.840 0.082 0.000 0.764 168 L CB -0.905 41.211 42.059 0.095 0.000 0.890 168 L HN 0.054 nan 8.230 nan 0.000 0.435 169 R N -0.977 119.464 120.500 -0.099 0.000 2.096 169 R HA -0.210 4.130 4.340 0.000 0.000 0.235 169 R C 2.438 178.645 176.300 -0.156 0.000 1.127 169 R CA 1.384 57.411 56.100 -0.121 0.000 0.968 169 R CB -0.164 30.055 30.300 -0.135 0.000 0.861 169 R HN 0.342 nan 8.270 nan 0.000 0.440 170 R N -0.148 120.210 120.500 -0.236 0.000 2.057 170 R HA -0.122 4.218 4.340 0.000 0.000 0.229 170 R C 1.903 178.180 176.300 -0.037 0.000 1.136 170 R CA 1.784 57.765 56.100 -0.199 0.000 0.952 170 R CB -0.980 29.141 30.300 -0.298 0.000 0.848 170 R HN 0.218 nan 8.270 nan 0.000 0.430 171 Y N 0.495 120.874 120.300 0.131 0.000 2.069 171 Y HA -0.223 4.327 4.550 0.000 0.000 0.278 171 Y C 2.056 177.817 175.900 -0.232 0.000 1.175 171 Y CA 1.068 59.231 58.100 0.104 0.000 1.134 171 Y CB -1.022 37.505 38.460 0.112 0.000 0.965 171 Y HN 0.018 nan 8.280 nan 0.000 0.498 172 L N 0.394 121.560 121.223 -0.094 0.000 2.079 172 L HA -0.221 4.119 4.340 0.000 0.000 0.210 172 L C 2.445 179.189 176.870 -0.209 0.000 1.081 172 L CA 1.663 56.358 54.840 -0.241 0.000 0.752 172 L CB -1.219 40.710 42.059 -0.218 0.000 0.896 172 L HN 0.222 nan 8.230 nan 0.000 0.433 173 K N -0.327 119.997 120.400 -0.127 0.000 2.044 173 K HA -0.230 4.090 4.320 0.000 0.000 0.210 173 K C 1.777 178.328 176.600 -0.082 0.000 1.049 173 K CA 2.254 58.485 56.287 -0.093 0.000 0.927 173 K CB -0.039 32.419 32.500 -0.070 0.000 0.713 173 K HN 0.461 nan 8.250 nan 0.000 0.443 174 N N -1.330 117.335 118.700 -0.059 0.000 2.349 174 N HA 0.001 4.741 4.740 0.000 0.000 0.180 174 N C 1.440 176.846 175.510 -0.173 0.000 1.024 174 N CA 0.692 53.741 53.050 -0.002 0.000 0.869 174 N CB 0.127 38.731 38.487 0.195 0.000 1.022 174 N HN 0.224 nan 8.380 nan 0.000 0.433 175 G N 0.653 109.073 108.800 -0.632 0.000 3.210 175 G HA2 -0.143 3.817 3.960 0.000 0.000 0.220 175 G HA3 -0.143 3.817 3.960 0.000 0.000 0.220 175 G C 1.050 175.505 174.900 -0.743 0.000 1.200 175 G CA -0.142 44.103 45.100 -1.426 0.000 0.834 175 G HN 0.158 nan 8.290 nan 0.000 0.524 176 N N 2.397 120.858 118.700 -0.399 0.000 2.002 176 N HA -0.247 4.493 4.740 0.000 0.000 0.199 176 N C 2.552 177.960 175.510 -0.171 0.000 1.067 176 N CA 2.118 55.019 53.050 -0.248 0.000 0.870 176 N CB -0.747 37.651 38.487 -0.148 0.000 1.073 176 N HN 0.204 nan 8.380 nan 0.000 0.432 177 A N -0.181 122.579 122.820 -0.100 0.000 1.929 177 A HA -0.252 4.068 4.320 0.000 0.000 0.221 177 A C 2.450 180.025 177.584 -0.015 0.000 1.211 177 A CA 3.008 55.025 52.037 -0.033 0.000 0.657 177 A CB -1.556 17.445 19.000 0.001 0.000 0.827 177 A HN 0.624 nan 8.150 nan 0.000 0.462 178 T N 0.237 114.764 114.554 -0.045 0.000 2.569 178 T HA -0.139 4.211 4.350 0.000 0.000 0.263 178 T C 1.866 176.597 174.700 0.052 0.000 1.074 178 T CA 1.560 63.683 62.100 0.039 0.000 1.176 178 T CB -0.547 68.387 68.868 0.109 0.000 0.863 178 T HN 0.369 nan 8.240 nan 0.000 0.410 179 L N 0.383 121.577 121.223 -0.050 0.000 2.021 179 L HA -0.086 4.254 4.340 0.000 0.000 0.215 179 L C 0.641 177.565 176.870 0.089 0.000 1.074 179 L CA 0.701 55.557 54.840 0.026 0.000 0.760 179 L CB -0.472 41.516 42.059 -0.119 0.000 0.889 179 L HN 0.247 nan 8.230 nan 0.000 0.433 180 L N 1.701 122.942 121.223 0.030 0.000 2.375 180 L HA 0.178 4.518 4.340 0.000 0.000 0.276 180 L C -0.056 176.876 176.870 0.103 0.000 1.162 180 L CA 0.577 55.458 54.840 0.069 0.000 0.991 180 L CB -0.812 41.267 42.059 0.034 0.000 1.315 180 L HN 0.360 nan 8.230 nan 0.000 0.431 181 R N 0.217 120.824 120.500 0.178 0.000 2.566 181 R HA 0.733 5.073 4.340 0.000 0.000 0.271 181 R C -0.827 175.656 176.300 0.305 0.000 1.071 181 R CA -0.643 55.575 56.100 0.197 0.000 0.915 181 R CB 1.173 31.575 30.300 0.170 0.000 1.228 181 R HN 0.244 nan 8.270 nan 0.000 0.449 182 T N -0.961 113.748 114.554 0.257 0.000 2.893 182 T HA 0.568 4.918 4.350 0.000 0.000 0.291 182 T C -0.996 173.882 174.700 0.297 0.000 1.028 182 T CA -0.980 61.313 62.100 0.321 0.000 0.995 182 T CB 1.857 70.872 68.868 0.245 0.000 1.051 182 T HN 0.522 nan 8.240 nan 0.000 0.470 183 D N 1.826 122.442 120.400 0.360 0.000 2.425 183 D HA 0.387 5.027 4.640 0.000 0.000 0.240 183 D C -0.277 176.130 176.300 0.179 0.000 1.080 183 D CA -0.351 53.798 54.000 0.248 0.000 0.836 183 D CB 1.960 42.909 40.800 0.247 0.000 1.125 183 D HN 0.473 nan 8.370 nan 0.000 0.525 184 S N 2.806 118.574 115.700 0.112 0.000 2.572 184 S HA 0.239 4.709 4.470 0.000 0.000 0.279 184 S C -2.025 172.567 174.600 -0.013 0.000 1.341 184 S CA -0.745 57.463 58.200 0.013 0.000 1.043 184 S CB 0.714 63.949 63.200 0.059 0.000 0.887 184 S HN 0.371 nan 8.310 nan 0.000 0.516 185 P HA 0.334 nan 4.420 nan 0.000 0.279 185 P C -1.300 176.044 177.300 0.074 0.000 1.252 185 P CA -0.646 62.494 63.100 0.067 0.000 0.811 185 P CB 0.728 32.386 31.700 -0.069 0.000 1.035 186 K N 0.899 121.384 120.400 0.141 0.000 2.323 186 K HA 0.698 5.018 4.320 0.000 0.000 0.259 186 K C -0.583 176.121 176.600 0.173 0.000 0.947 186 K CA -0.665 55.697 56.287 0.125 0.000 0.819 186 K CB 2.122 34.694 32.500 0.120 0.000 1.109 186 K HN 0.506 nan 8.250 nan 0.000 0.429 187 A N 2.526 125.430 122.820 0.138 0.000 2.356 187 A HA 0.766 5.086 4.320 0.000 0.000 0.323 187 A C -1.202 176.510 177.584 0.213 0.000 1.119 187 A CA -0.610 51.517 52.037 0.150 0.000 0.790 187 A CB 0.661 19.689 19.000 0.048 0.000 1.273 187 A HN 0.980 nan 8.150 nan 0.000 0.452 188 H N -2.187 116.999 119.070 0.193 0.000 3.014 188 H HA 0.680 5.236 4.556 0.000 0.000 0.337 188 H C -1.173 174.350 175.328 0.325 0.000 1.320 188 H CA -0.651 55.512 56.048 0.192 0.000 1.128 188 H CB 1.044 30.885 29.762 0.132 0.000 1.862 188 H HN 1.062 nan 8.280 nan 0.000 0.536 189 V N -0.375 119.790 119.914 0.418 0.000 2.680 189 V HA 0.836 4.956 4.120 0.000 0.000 0.309 189 V C -0.180 176.274 176.094 0.601 0.000 1.052 189 V CA -0.159 62.425 62.300 0.473 0.000 0.908 189 V CB 1.370 33.509 31.823 0.527 0.000 1.001 189 V HN 1.220 nan 8.190 nan 0.000 0.431 190 T N 0.556 115.385 114.554 0.458 0.000 2.856 190 T HA 0.506 4.856 4.350 0.000 0.000 0.283 190 T C -0.530 174.072 174.700 -0.162 0.000 1.008 190 T CA -0.430 61.829 62.100 0.264 0.000 0.997 190 T CB 1.460 70.527 68.868 0.331 0.000 0.992 190 T HN 1.017 nan 8.240 nan 0.000 0.454 191 H N 1.461 120.208 119.070 -0.538 0.000 2.473 191 H HA 0.407 4.963 4.556 0.000 0.000 0.327 191 H C -1.107 173.749 175.328 -0.786 0.000 1.105 191 H CA -0.282 55.266 56.048 -0.834 0.000 1.280 191 H CB 0.810 29.849 29.762 -1.205 0.000 1.450 191 H HN 0.839 nan 8.280 nan 0.000 0.492 192 H N 1.549 120.487 119.070 -0.219 0.000 2.840 192 H HA 0.224 4.780 4.556 0.000 0.000 0.340 192 H C -0.231 175.049 175.328 -0.081 0.000 1.004 192 H CA -0.572 55.427 56.048 -0.082 0.000 1.288 192 H CB 1.318 30.996 29.762 -0.141 0.000 1.607 192 H HN 0.491 nan 8.280 nan 0.000 0.522 193 S N 2.939 118.704 115.700 0.109 0.000 2.572 193 S HA 0.258 4.728 4.470 0.000 0.000 0.279 193 S C 0.249 174.857 174.600 0.013 0.000 1.341 193 S CA -0.221 58.016 58.200 0.061 0.000 1.043 193 S CB 0.578 63.808 63.200 0.050 0.000 0.887 193 S HN 0.590 nan 8.310 nan 0.000 0.516 194 R N 2.031 122.523 120.500 -0.013 0.000 2.739 194 R HA 0.456 4.796 4.340 0.000 0.000 0.271 194 R C -2.891 173.396 176.300 -0.023 0.000 1.010 194 R CA -1.841 54.241 56.100 -0.031 0.000 0.897 194 R CB 1.238 31.498 30.300 -0.066 0.000 1.236 194 R HN 0.365 nan 8.270 nan 0.000 0.466 195 P HA 0.018 nan 4.420 nan 0.000 0.280 195 P C -0.888 176.401 177.300 -0.018 0.000 1.278 195 P CA 0.242 63.333 63.100 -0.016 0.000 0.787 195 P CB 0.288 31.979 31.700 -0.015 0.000 1.163 196 E N -1.121 119.072 120.200 -0.012 0.000 2.494 196 E HA -0.242 4.108 4.350 0.000 0.000 0.249 196 E C -0.206 176.388 176.600 -0.010 0.000 1.184 196 E CA 1.249 57.643 56.400 -0.011 0.000 0.727 196 E CB -2.635 27.056 29.700 -0.015 0.000 1.281 196 E HN 0.603 nan 8.360 nan 0.000 0.405 197 D N -1.215 119.182 120.400 -0.006 0.000 2.800 197 D HA -0.191 4.449 4.640 0.000 0.000 0.232 197 D C 0.078 176.370 176.300 -0.012 0.000 1.137 197 D CA 1.499 55.499 54.000 -0.000 0.000 0.718 197 D CB -0.670 40.135 40.800 0.008 0.000 1.084 197 D HN 0.450 nan 8.370 nan 0.000 0.432 198 K N -0.291 120.089 120.400 -0.033 0.000 2.295 198 K HA 0.739 5.059 4.320 0.000 0.000 0.239 198 K C -0.135 176.402 176.600 -0.106 0.000 0.991 198 K CA -0.864 55.379 56.287 -0.073 0.000 0.845 198 K CB 3.172 35.623 32.500 -0.082 0.000 1.197 198 K HN 0.005 nan 8.250 nan 0.000 0.441 199 V N -1.367 118.426 119.914 -0.202 0.000 3.114 199 V HA 0.647 4.767 4.120 0.000 0.000 0.308 199 V C -1.127 174.733 176.094 -0.390 0.000 1.168 199 V CA -0.490 61.624 62.300 -0.311 0.000 1.015 199 V CB 2.040 33.523 31.823 -0.566 0.000 1.050 199 V HN 0.913 nan 8.190 nan 0.000 0.433 200 T N 2.994 117.328 114.554 -0.366 0.000 2.772 200 T HA 0.701 5.051 4.350 0.000 0.000 0.288 200 T C -0.778 173.676 174.700 -0.410 0.000 0.994 200 T CA -0.505 61.376 62.100 -0.366 0.000 0.951 200 T CB 0.974 69.687 68.868 -0.259 0.000 0.933 200 T HN 0.734 nan 8.240 nan 0.000 0.447 201 L N 3.137 124.026 121.223 -0.558 0.000 2.326 201 L HA 0.619 4.959 4.340 0.000 0.000 0.278 201 L C 0.469 177.199 176.870 -0.234 0.000 1.092 201 L CA -0.144 54.401 54.840 -0.491 0.000 0.810 201 L CB 1.170 42.790 42.059 -0.731 0.000 1.153 201 L HN 0.766 nan 8.230 nan 0.000 0.439 202 R N 2.327 122.843 120.500 0.026 0.000 2.451 202 R HA 0.435 4.775 4.340 0.000 0.000 0.307 202 R C -1.430 174.986 176.300 0.194 0.000 0.965 202 R CA -0.283 55.831 56.100 0.023 0.000 0.865 202 R CB 1.116 31.315 30.300 -0.168 0.000 1.174 202 R HN 0.702 nan 8.270 nan 0.000 0.455 203 c N 6.476 125.238 118.600 0.271 0.000 2.285 203 c HA 0.575 5.145 4.570 0.000 0.000 0.335 203 c C -0.991 173.098 174.090 -0.003 0.000 1.267 203 c CA -0.536 55.885 56.329 0.153 0.000 1.762 203 c CB -0.670 41.817 42.510 -0.038 0.000 2.365 203 c HN 0.880 nan 8.230 nan 0.000 0.527 204 W N 4.138 125.392 121.300 -0.077 0.000 2.551 204 W HA 0.633 5.293 4.660 0.000 0.000 0.330 204 W C -0.082 176.447 176.519 0.016 0.000 1.063 204 W CA -0.443 56.885 57.345 -0.028 0.000 1.222 204 W CB 1.411 30.700 29.460 -0.286 0.000 1.349 204 W HN 0.877 nan 8.180 nan 0.000 0.536 205 A N 3.942 127.008 122.820 0.409 0.000 2.343 205 A HA 0.880 5.200 4.320 0.000 0.000 0.308 205 A C -1.533 176.384 177.584 0.555 0.000 1.092 205 A CA -0.632 51.626 52.037 0.368 0.000 0.751 205 A CB 0.710 19.827 19.000 0.195 0.000 1.203 205 A HN 0.703 nan 8.150 nan 0.000 0.452 206 L N 1.444 122.936 121.223 0.449 0.000 2.381 206 L HA 0.671 5.011 4.340 0.000 0.000 0.268 206 L C 1.026 178.031 176.870 0.226 0.000 0.997 206 L CA -0.336 54.698 54.840 0.324 0.000 0.818 206 L CB 2.146 44.356 42.059 0.252 0.000 1.310 206 L HN 1.254 nan 8.230 nan 0.000 0.416 207 G N 2.481 111.310 108.800 0.049 0.000 2.371 207 G HA2 -0.293 3.667 3.960 0.000 0.000 0.299 207 G HA3 -0.293 3.667 3.960 0.000 0.000 0.299 207 G C -0.538 174.407 174.900 0.074 0.000 1.014 207 G CA 0.525 45.624 45.100 -0.002 0.000 1.097 207 G HN 0.508 nan 8.290 nan 0.000 0.512 208 F N -1.145 118.886 119.950 0.134 0.000 2.522 208 F HA 0.881 5.408 4.527 0.000 0.000 0.324 208 F C -0.440 175.548 175.800 0.314 0.000 1.077 208 F CA -3.131 54.904 58.000 0.058 0.000 0.944 208 F CB 1.478 40.351 39.000 -0.213 0.000 1.175 208 F HN 0.213 nan 8.300 nan 0.000 0.468 209 Y N 2.682 123.238 120.300 0.427 0.000 2.482 209 Y HA 0.565 5.115 4.550 0.000 0.000 0.334 209 Y C -2.948 173.232 175.900 0.467 0.000 1.091 209 Y CA -2.494 55.868 58.100 0.437 0.000 1.027 209 Y CB 2.412 41.046 38.460 0.291 0.000 1.306 209 Y HN 0.440 nan 8.280 nan 0.000 0.446 210 P HA 0.121 nan 4.420 nan 0.000 0.286 210 P C -0.368 176.872 177.300 -0.100 0.000 1.278 210 P CA 1.192 63.792 63.100 -0.834 0.000 0.785 210 P CB 0.614 31.965 31.700 -0.581 0.000 1.269 211 A N -1.540 121.092 122.820 -0.314 0.000 2.220 211 A HA 0.058 4.378 4.320 0.000 0.000 0.211 211 A C 0.447 178.002 177.584 -0.049 0.000 1.176 211 A CA 0.480 52.321 52.037 -0.326 0.000 0.834 211 A CB -0.712 17.563 19.000 -1.209 0.000 0.868 211 A HN 0.351 nan 8.150 nan 0.000 0.488 212 D N 0.238 120.564 120.400 -0.124 0.000 2.417 212 D HA 0.431 5.071 4.640 0.000 0.000 0.250 212 D C -0.492 175.750 176.300 -0.098 0.000 1.166 212 D CA 0.948 54.875 54.000 -0.121 0.000 0.881 212 D CB 0.931 41.632 40.800 -0.164 0.000 1.164 212 D HN 0.397 nan 8.370 nan 0.000 0.467 213 I N 0.562 121.075 120.570 -0.095 0.000 3.021 213 I HA 0.246 4.416 4.170 0.000 0.000 0.305 213 I C -1.412 174.660 176.117 -0.075 0.000 1.434 213 I CA -0.318 60.905 61.300 -0.128 0.000 0.969 213 I CB 2.325 40.090 38.000 -0.392 0.000 1.328 213 I HN 0.143 nan 8.210 nan 0.000 0.486 214 T N 5.558 120.100 114.554 -0.020 0.000 2.991 214 T HA 0.571 4.921 4.350 0.000 0.000 0.303 214 T C -1.142 173.600 174.700 0.071 0.000 1.015 214 T CA -0.399 61.737 62.100 0.060 0.000 1.007 214 T CB 1.370 70.322 68.868 0.139 0.000 1.034 214 T HN 0.297 nan 8.240 nan 0.000 0.446 215 L N 3.469 124.701 121.223 0.014 0.000 2.365 215 L HA 0.840 5.180 4.340 0.000 0.000 0.273 215 L C 0.258 177.117 176.870 -0.018 0.000 1.000 215 L CA -0.841 53.965 54.840 -0.057 0.000 0.819 215 L CB 2.169 44.179 42.059 -0.082 0.000 1.284 215 L HN 0.796 nan 8.230 nan 0.000 0.418 216 T N -2.253 112.253 114.554 -0.079 0.000 2.883 216 T HA 0.562 4.912 4.350 0.000 0.000 0.301 216 T C -1.599 173.041 174.700 -0.101 0.000 1.158 216 T CA -0.710 61.397 62.100 0.012 0.000 1.007 216 T CB 1.468 70.416 68.868 0.134 0.000 1.186 216 T HN 0.446 nan 8.240 nan 0.000 0.499 217 W N 1.951 123.340 121.300 0.149 0.000 2.532 217 W HA 0.562 5.222 4.660 0.000 0.000 0.321 217 W C -0.109 176.524 176.519 0.190 0.000 1.037 217 W CA -0.564 56.888 57.345 0.179 0.000 1.220 217 W CB 1.848 31.398 29.460 0.149 0.000 1.361 217 W HN 0.977 nan 8.180 nan 0.000 0.468 218 Q N 2.373 122.484 119.800 0.518 0.000 2.423 218 Q HA 0.742 5.082 4.340 0.000 0.000 0.278 218 Q C -1.709 174.453 176.000 0.270 0.000 1.097 218 Q CA -1.338 54.662 55.803 0.328 0.000 0.809 218 Q CB 2.608 31.476 28.738 0.216 0.000 1.391 218 Q HN 0.458 nan 8.270 nan 0.000 0.428 219 L N 3.120 124.385 121.223 0.070 0.000 2.337 219 L HA 0.336 4.676 4.340 0.000 0.000 0.269 219 L C -1.167 175.649 176.870 -0.089 0.000 1.018 219 L CA -0.203 54.523 54.840 -0.191 0.000 0.876 219 L CB 0.554 42.365 42.059 -0.413 0.000 1.236 219 L HN 0.849 nan 8.230 nan 0.000 0.436 220 N N 3.006 121.699 118.700 -0.011 0.000 2.725 220 N HA -0.108 4.632 4.740 0.000 0.000 0.280 220 N C 0.320 175.835 175.510 0.008 0.000 1.017 220 N CA 1.268 54.334 53.050 0.026 0.000 0.813 220 N CB -1.859 36.636 38.487 0.013 0.000 0.931 220 N HN 1.542 nan 8.380 nan 0.000 0.570 221 G N -1.342 107.479 108.800 0.036 0.000 2.788 221 G HA2 0.182 4.142 3.960 0.000 0.000 0.249 221 G HA3 0.182 4.142 3.960 0.000 0.000 0.249 221 G C -0.520 174.391 174.900 0.018 0.000 1.008 221 G CA 0.275 45.393 45.100 0.029 0.000 1.220 221 G HN 1.248 nan 8.290 nan 0.000 0.506 222 E N -0.304 119.916 120.200 0.033 0.000 2.348 222 E HA 0.451 4.801 4.350 0.000 0.000 0.273 222 E C -1.190 175.448 176.600 0.063 0.000 1.244 222 E CA -0.058 56.362 56.400 0.033 0.000 0.943 222 E CB 0.009 29.724 29.700 0.024 0.000 1.332 222 E HN 0.789 nan 8.360 nan 0.000 0.397 223 E N 2.475 122.714 120.200 0.066 0.000 2.235 223 E HA 0.370 4.720 4.350 0.000 0.000 0.252 223 E C -0.785 175.883 176.600 0.113 0.000 0.886 223 E CA -0.539 55.921 56.400 0.099 0.000 0.767 223 E CB 0.633 30.369 29.700 0.060 0.000 1.205 223 E HN 0.508 nan 8.360 nan 0.000 0.421 224 L N 6.840 128.163 121.223 0.167 0.000 2.597 224 L HA 0.112 4.452 4.340 0.000 0.000 0.271 224 L C 0.724 177.677 176.870 0.138 0.000 1.157 224 L CA 0.377 55.312 54.840 0.158 0.000 0.928 224 L CB -0.302 41.889 42.059 0.219 0.000 1.216 224 L HN 0.681 nan 8.230 nan 0.000 0.481 225 I N 0.920 121.545 120.570 0.091 0.000 3.171 225 I HA 0.150 4.320 4.170 0.000 0.000 0.329 225 I C 0.446 176.593 176.117 0.049 0.000 1.522 225 I CA -0.221 61.122 61.300 0.072 0.000 0.948 225 I CB 0.285 38.318 38.000 0.054 0.000 1.527 225 I HN 0.677 nan 8.210 nan 0.000 0.547 226 Q N 0.096 119.924 119.800 0.047 0.000 1.988 226 Q HA 0.192 4.532 4.340 0.000 0.000 0.202 226 Q C -0.330 175.684 176.000 0.023 0.000 0.760 226 Q CA 0.172 55.993 55.803 0.030 0.000 0.940 226 Q CB 0.624 29.377 28.738 0.025 0.000 1.214 226 Q HN 0.461 nan 8.270 nan 0.000 0.432 227 D N 0.883 121.298 120.400 0.025 0.000 2.755 227 D HA 0.172 4.812 4.640 0.000 0.000 0.293 227 D C -0.677 175.620 176.300 -0.004 0.000 1.642 227 D CA -0.021 53.983 54.000 0.007 0.000 0.825 227 D CB 0.450 41.250 40.800 -0.001 0.000 1.303 227 D HN 0.272 nan 8.370 nan 0.000 0.434 228 M N 0.250 119.864 119.600 0.023 0.000 2.253 228 M HA 0.597 5.077 4.480 0.000 0.000 0.314 228 M C -0.726 175.613 176.300 0.065 0.000 1.019 228 M CA -0.421 54.896 55.300 0.028 0.000 0.932 228 M CB 1.799 34.448 32.600 0.082 0.000 1.606 228 M HN -0.298 nan 8.290 nan 0.000 0.430 229 E N 3.183 123.432 120.200 0.081 0.000 2.301 229 E HA 0.589 4.939 4.350 0.000 0.000 0.275 229 E C -1.394 175.269 176.600 0.105 0.000 1.030 229 E CA -0.645 55.812 56.400 0.096 0.000 0.852 229 E CB 2.055 31.837 29.700 0.136 0.000 1.060 229 E HN 0.801 nan 8.360 nan 0.000 0.401 230 L N 2.223 123.422 121.223 -0.040 0.000 2.410 230 L HA 0.348 4.688 4.340 0.000 0.000 0.270 230 L C -0.922 175.724 176.870 -0.373 0.000 0.983 230 L CA -0.913 53.826 54.840 -0.168 0.000 0.822 230 L CB 2.071 44.086 42.059 -0.074 0.000 1.285 230 L HN 0.344 nan 8.230 nan 0.000 0.409 231 V N 4.106 123.588 119.914 -0.720 0.000 2.743 231 V HA 0.343 4.463 4.120 0.000 0.000 0.301 231 V C 0.301 176.166 176.094 -0.382 0.000 1.057 231 V CA -0.481 61.398 62.300 -0.702 0.000 1.006 231 V CB 1.743 32.816 31.823 -1.250 0.000 1.024 231 V HN 0.923 nan 8.190 nan 0.000 0.473 232 E N 2.174 122.229 120.200 -0.241 0.000 2.418 232 E HA 0.064 4.414 4.350 0.000 0.000 0.261 232 E C -0.351 176.190 176.600 -0.098 0.000 1.070 232 E CA -0.274 56.049 56.400 -0.128 0.000 0.931 232 E CB 0.706 30.360 29.700 -0.077 0.000 0.954 232 E HN 0.755 nan 8.360 nan 0.000 0.439 233 T N 3.785 118.325 114.554 -0.023 0.000 2.919 233 T HA 0.196 4.546 4.350 0.000 0.000 0.302 233 T C -0.143 174.637 174.700 0.134 0.000 1.031 233 T CA -0.125 62.019 62.100 0.073 0.000 1.127 233 T CB 0.319 69.241 68.868 0.090 0.000 0.952 233 T HN 0.443 nan 8.240 nan 0.000 0.540 234 R N 3.113 123.738 120.500 0.210 0.000 2.673 234 R HA 0.542 4.882 4.340 0.000 0.000 0.281 234 R C -3.296 173.121 176.300 0.196 0.000 0.991 234 R CA -2.338 53.882 56.100 0.201 0.000 0.896 234 R CB 1.683 32.042 30.300 0.098 0.000 1.201 234 R HN 0.294 nan 8.270 nan 0.000 0.457 235 P HA 0.088 nan 4.420 nan 0.000 0.279 235 P C 0.015 177.142 177.300 -0.289 0.000 1.239 235 P CA -0.072 62.722 63.100 -0.510 0.000 0.789 235 P CB 1.757 33.164 31.700 -0.488 0.000 0.933 236 A N 3.605 126.220 122.820 -0.343 0.000 1.825 236 A HA 0.246 4.566 4.320 0.000 0.000 0.214 236 A C 1.554 179.041 177.584 -0.161 0.000 1.206 236 A CA 1.988 53.917 52.037 -0.180 0.000 0.609 236 A CB -1.353 17.546 19.000 -0.168 0.000 0.851 236 A HN 0.670 nan 8.150 nan 0.000 0.445 237 G N -1.182 107.496 108.800 -0.204 0.000 3.216 237 G HA2 0.084 4.044 3.960 0.000 0.000 0.221 237 G HA3 0.084 4.044 3.960 0.000 0.000 0.221 237 G C -0.283 174.533 174.900 -0.140 0.000 0.949 237 G CA 0.766 45.774 45.100 -0.153 0.000 0.952 237 G HN 0.697 nan 8.290 nan 0.000 0.657 238 D N -1.033 119.264 120.400 -0.171 0.000 2.594 238 D HA 0.425 5.065 4.640 0.000 0.000 0.256 238 D C 1.573 177.771 176.300 -0.170 0.000 1.393 238 D CA 0.305 54.223 54.000 -0.136 0.000 0.797 238 D CB -0.107 40.633 40.800 -0.101 0.000 1.110 238 D HN 1.326 nan 8.370 nan 0.000 0.495 239 G N 0.652 109.304 108.800 -0.246 0.000 2.317 239 G HA2 -0.300 3.660 3.960 0.000 0.000 0.227 239 G HA3 -0.300 3.660 3.960 0.000 0.000 0.227 239 G C 0.675 175.411 174.900 -0.273 0.000 1.042 239 G CA 0.396 45.341 45.100 -0.258 0.000 0.623 239 G HN 0.837 nan 8.290 nan 0.000 0.509 240 T N -0.689 113.727 114.554 -0.229 0.000 2.788 240 T HA 0.682 5.032 4.350 0.000 0.000 0.287 240 T C 0.117 174.546 174.700 -0.452 0.000 1.007 240 T CA 0.089 62.121 62.100 -0.113 0.000 1.005 240 T CB 1.515 70.332 68.868 -0.084 0.000 1.012 240 T HN 0.514 nan 8.240 nan 0.000 0.530 241 F N -0.479 119.172 119.950 -0.499 0.000 2.691 241 F HA 0.623 5.150 4.527 0.000 0.000 0.334 241 F C 0.271 175.528 175.800 -0.905 0.000 1.107 241 F CA -1.036 56.601 58.000 -0.606 0.000 0.991 241 F CB 2.141 40.827 39.000 -0.523 0.000 1.400 241 F HN 0.635 nan 8.300 nan 0.000 0.503 242 Q N 0.384 120.089 119.800 -0.157 0.000 2.501 242 Q HA 0.691 5.031 4.340 0.000 0.000 0.288 242 Q C -1.617 174.614 176.000 0.384 0.000 1.051 242 Q CA -1.361 54.548 55.803 0.176 0.000 0.788 242 Q CB 3.865 32.757 28.738 0.256 0.000 1.469 242 Q HN 0.528 nan 8.270 nan 0.000 0.416 243 K N 0.801 121.467 120.400 0.445 0.000 2.660 243 K HA 0.451 4.771 4.320 0.000 0.000 0.285 243 K C -2.099 174.582 176.600 0.136 0.000 0.997 243 K CA -0.597 55.794 56.287 0.172 0.000 0.861 243 K CB 1.843 34.453 32.500 0.185 0.000 1.469 243 K HN 0.785 nan 8.250 nan 0.000 0.395 244 W N 0.871 122.091 121.300 -0.132 0.000 3.167 244 W HA 0.807 5.467 4.660 0.000 0.000 0.324 244 W C -1.964 174.425 176.519 -0.216 0.000 1.230 244 W CA -1.015 56.125 57.345 -0.342 0.000 1.184 244 W CB 1.315 30.160 29.460 -1.025 0.000 1.414 244 W HN 0.707 nan 8.180 nan 0.000 0.551 245 A N 2.059 125.092 122.820 0.356 0.000 2.449 245 A HA 0.833 5.153 4.320 0.000 0.000 0.302 245 A C -0.731 177.216 177.584 0.605 0.000 1.048 245 A CA -0.473 51.812 52.037 0.413 0.000 0.708 245 A CB 1.789 20.944 19.000 0.258 0.000 1.274 245 A HN 0.926 nan 8.150 nan 0.000 0.410 246 S N -0.151 115.828 115.700 0.465 0.000 2.661 246 S HA 0.881 5.351 4.470 0.000 0.000 0.285 246 S C -0.955 173.538 174.600 -0.179 0.000 1.138 246 S CA -0.608 57.664 58.200 0.119 0.000 0.855 246 S CB 1.441 64.585 63.200 -0.092 0.000 1.136 246 S HN 2.017 nan 8.310 nan 0.000 0.484 247 V N 0.216 119.786 119.914 -0.574 0.000 3.147 247 V HA 0.717 4.837 4.120 0.000 0.000 0.306 247 V C -1.598 174.182 176.094 -0.524 0.000 1.209 247 V CA -0.703 61.269 62.300 -0.546 0.000 1.023 247 V CB 2.215 33.553 31.823 -0.809 0.000 1.059 247 V HN 0.960 nan 8.190 nan 0.000 0.435 248 V N 5.041 124.730 119.914 -0.376 0.000 2.394 248 V HA 0.725 4.845 4.120 0.000 0.000 0.282 248 V C -0.071 175.796 176.094 -0.378 0.000 1.031 248 V CA 0.097 62.196 62.300 -0.336 0.000 0.881 248 V CB 1.383 33.088 31.823 -0.197 0.000 0.982 248 V HN 1.006 nan 8.190 nan 0.000 0.451 249 V N 3.604 123.260 119.914 -0.430 0.000 3.160 249 V HA 0.814 4.934 4.120 0.000 0.000 0.310 249 V C -3.026 172.950 176.094 -0.195 0.000 1.181 249 V CA -2.832 59.234 62.300 -0.390 0.000 1.047 249 V CB 2.492 33.845 31.823 -0.784 0.000 1.068 249 V HN 0.642 nan 8.190 nan 0.000 0.441 250 P HA 0.396 nan 4.420 nan 0.000 0.284 250 P C -0.261 177.050 177.300 0.018 0.000 1.253 250 P CA -0.439 62.660 63.100 -0.002 0.000 0.800 250 P CB 0.650 32.384 31.700 0.056 0.000 0.961 251 L N 2.475 123.710 121.223 0.020 0.000 2.525 251 L HA 0.106 4.446 4.340 0.000 0.000 0.278 251 L C 1.514 178.439 176.870 0.092 0.000 1.218 251 L CA 1.329 56.202 54.840 0.055 0.000 0.878 251 L CB -0.585 41.503 42.059 0.049 0.000 1.127 251 L HN 0.841 nan 8.230 nan 0.000 0.492 252 G N 3.013 111.886 108.800 0.122 0.000 2.179 252 G HA2 -0.302 3.658 3.960 0.000 0.000 0.260 252 G HA3 -0.302 3.658 3.960 0.000 0.000 0.260 252 G C 0.786 175.806 174.900 0.200 0.000 0.977 252 G CA 0.530 45.715 45.100 0.141 0.000 0.641 252 G HN 0.694 nan 8.290 nan 0.000 0.533 253 K N -0.439 120.100 120.400 0.231 0.000 2.438 253 K HA 0.250 4.570 4.320 0.000 0.000 0.206 253 K C 1.642 178.482 176.600 0.400 0.000 1.081 253 K CA 0.360 56.889 56.287 0.402 0.000 1.053 253 K CB 0.440 33.178 32.500 0.397 0.000 0.908 253 K HN 0.274 nan 8.250 nan 0.000 0.556 254 E N 1.239 121.572 120.200 0.222 0.000 2.114 254 E HA -0.254 4.096 4.350 0.000 0.000 0.199 254 E C 1.490 178.248 176.600 0.264 0.000 1.008 254 E CA 1.242 57.753 56.400 0.185 0.000 0.810 254 E CB -0.046 29.739 29.700 0.141 0.000 0.739 254 E HN 0.108 nan 8.360 nan 0.000 0.456 255 Q N -0.919 118.918 119.800 0.061 0.000 2.541 255 Q HA -0.091 4.250 4.340 0.000 0.000 0.215 255 Q C 0.342 176.192 176.000 -0.249 0.000 0.977 255 Q CA 0.824 56.566 55.803 -0.102 0.000 0.934 255 Q CB -0.011 28.566 28.738 -0.268 0.000 0.988 255 Q HN 0.442 nan 8.270 nan 0.000 0.521 256 Y N -2.577 117.863 120.300 0.234 0.000 2.481 256 Y HA 0.156 4.706 4.550 0.000 0.000 0.258 256 Y C -0.275 175.662 175.900 0.063 0.000 1.103 256 Y CA -0.441 57.710 58.100 0.086 0.000 1.287 256 Y CB 0.344 38.780 38.460 -0.040 0.000 1.108 256 Y HN -0.043 nan 8.280 nan 0.000 0.529 257 Y N 0.923 121.390 120.300 0.280 0.000 2.299 257 Y HA 0.428 4.978 4.550 0.000 0.000 0.326 257 Y C 0.775 176.939 175.900 0.440 0.000 1.164 257 Y CA -0.926 57.384 58.100 0.349 0.000 1.234 257 Y CB 0.951 39.560 38.460 0.249 0.000 1.219 257 Y HN -0.136 nan 8.280 nan 0.000 0.497 258 T N -0.804 114.095 114.554 0.576 0.000 2.893 258 T HA 0.465 4.815 4.350 0.000 0.000 0.293 258 T C -1.101 173.536 174.700 -0.105 0.000 1.027 258 T CA -0.929 61.314 62.100 0.239 0.000 0.988 258 T CB 1.109 70.005 68.868 0.048 0.000 1.043 258 T HN 0.807 nan 8.240 nan 0.000 0.461 259 c N 4.015 122.264 118.600 -0.586 0.000 2.319 259 c HA 0.632 5.202 4.570 0.000 0.000 0.335 259 c C -0.353 173.346 174.090 -0.650 0.000 1.274 259 c CA -0.304 55.452 56.329 -0.955 0.000 1.806 259 c CB -0.797 41.029 42.510 -1.139 0.000 2.329 259 c HN 0.999 nan 8.230 nan 0.000 0.524 260 H N 3.940 122.737 119.070 -0.455 0.000 2.495 260 H HA 0.551 5.107 4.556 0.000 0.000 0.348 260 H C -0.900 174.065 175.328 -0.606 0.000 1.113 260 H CA -0.374 55.381 56.048 -0.489 0.000 1.195 260 H CB 1.976 31.454 29.762 -0.473 0.000 1.521 260 H HN 0.510 nan 8.280 nan 0.000 0.509 261 V N 4.416 124.012 119.914 -0.530 0.000 2.444 261 V HA 0.180 4.300 4.120 0.000 0.000 0.294 261 V C -1.034 174.789 176.094 -0.452 0.000 1.022 261 V CA -0.846 61.206 62.300 -0.413 0.000 0.850 261 V CB 0.906 32.581 31.823 -0.247 0.000 0.992 261 V HN 0.581 nan 8.190 nan 0.000 0.426 262 Y N 3.615 123.888 120.300 -0.045 0.000 2.342 262 Y HA 0.712 5.262 4.550 0.000 0.000 0.338 262 Y C 0.023 175.910 175.900 -0.021 0.000 0.965 262 Y CA -0.496 57.587 58.100 -0.029 0.000 1.159 262 Y CB 1.296 39.727 38.460 -0.047 0.000 1.157 262 Y HN 0.789 nan 8.280 nan 0.000 0.486 263 H N 1.649 120.733 119.070 0.023 0.000 2.954 263 H HA 0.174 4.730 4.556 0.000 0.000 0.361 263 H C 0.515 175.842 175.328 -0.002 0.000 1.122 263 H CA -0.776 55.247 56.048 -0.042 0.000 1.217 263 H CB 1.680 31.381 29.762 -0.102 0.000 1.776 263 H HN 0.703 nan 8.280 nan 0.000 0.533 264 Q N 2.569 122.128 119.800 -0.403 0.000 2.364 264 Q HA -0.046 4.294 4.340 0.000 0.000 0.209 264 Q C 1.003 176.993 176.000 -0.018 0.000 0.977 264 Q CA 1.557 57.244 55.803 -0.193 0.000 0.885 264 Q CB 0.092 28.683 28.738 -0.245 0.000 0.941 264 Q HN 0.753 nan 8.270 nan 0.000 0.464 265 G N 1.054 109.980 108.800 0.210 0.000 2.712 265 G HA2 0.130 4.090 3.960 0.000 0.000 0.212 265 G HA3 0.130 4.090 3.960 0.000 0.000 0.212 265 G C 0.463 175.493 174.900 0.217 0.000 1.142 265 G CA -0.294 45.000 45.100 0.325 0.000 0.789 265 G HN 0.170 nan 8.290 nan 0.000 0.535 266 L N 1.215 122.556 121.223 0.198 0.000 2.350 266 L HA 0.256 4.596 4.340 0.000 0.000 0.275 266 L C -0.659 176.259 176.870 0.080 0.000 1.099 266 L CA -1.671 53.237 54.840 0.114 0.000 0.808 266 L CB 1.707 43.824 42.059 0.096 0.000 1.149 266 L HN -0.042 nan 8.230 nan 0.000 0.442 267 P HA -0.069 nan 4.420 nan 0.000 0.229 267 P C -0.422 176.906 177.300 0.046 0.000 1.160 267 P CA 0.868 63.996 63.100 0.048 0.000 0.777 267 P CB 0.352 32.076 31.700 0.040 0.000 0.814 268 E N -1.182 119.048 120.200 0.050 0.000 2.389 268 E HA 0.302 4.652 4.350 0.000 0.000 0.281 268 E C -3.268 173.359 176.600 0.045 0.000 1.072 268 E CA -2.017 54.416 56.400 0.055 0.000 0.845 268 E CB 0.496 30.222 29.700 0.044 0.000 1.239 268 E HN -0.209 nan 8.360 nan 0.000 0.434 269 P HA 0.076 nan 4.420 nan 0.000 0.267 269 P C -0.244 177.002 177.300 -0.089 0.000 1.200 269 P CA -0.043 63.034 63.100 -0.038 0.000 0.772 269 P CB 0.647 32.312 31.700 -0.057 0.000 0.855 270 L N 1.817 122.944 121.223 -0.160 0.000 2.350 270 L HA 0.372 4.712 4.340 0.000 0.000 0.275 270 L C 0.831 177.556 176.870 -0.242 0.000 1.099 270 L CA -0.008 54.743 54.840 -0.149 0.000 0.808 270 L CB 0.713 42.698 42.059 -0.123 0.000 1.149 270 L HN 0.313 nan 8.230 nan 0.000 0.442 271 T N 4.388 118.810 114.554 -0.221 0.000 2.864 271 T HA 0.580 4.930 4.350 0.000 0.000 0.299 271 T C -0.558 174.009 174.700 -0.223 0.000 1.011 271 T CA -0.471 61.422 62.100 -0.345 0.000 0.975 271 T CB 0.693 69.389 68.868 -0.285 0.000 0.962 271 T HN 0.381 nan 8.240 nan 0.000 0.448 272 L N 1.591 122.673 121.223 -0.234 0.000 2.386 272 L HA 0.825 5.165 4.340 0.000 0.000 0.271 272 L C -0.373 176.485 176.870 -0.019 0.000 0.993 272 L CA -1.232 53.554 54.840 -0.090 0.000 0.819 272 L CB 2.170 44.211 42.059 -0.029 0.000 1.294 272 L HN 0.365 nan 8.230 nan 0.000 0.414 273 R N 1.100 121.640 120.500 0.067 0.000 2.803 273 R HA 0.517 4.857 4.340 0.000 0.000 0.276 273 R C -1.629 174.817 176.300 0.243 0.000 0.978 273 R CA -0.503 55.700 56.100 0.172 0.000 0.939 273 R CB 2.223 32.582 30.300 0.098 0.000 1.179 273 R HN 0.781 nan 8.270 nan 0.000 0.472 274 W N 0.000 121.383 121.300 0.139 0.000 2.388 274 W HA 0.000 4.660 4.660 0.000 0.000 0.303 274 W CA 0.000 57.416 57.345 0.119 0.000 1.226 274 W CB 0.000 29.554 29.460 0.156 0.000 1.126 274 W HN 0.000 nan 8.180 nan 0.000 0.535