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 3g04_1_A DATA FIRST_RESID 1 DATA SEQUENCE LTVLTQPPSX VSGAPRQRVT IScSGNNIGN NAVNWYQQLP GKAPKLLIYY DATA SEQUENCE DDQLPSGVSD RFSGSRSGTS ASLAIRGLQS EDEADYYcTS WDDSSQLFGG DATA SEQUENCE GTRLTLGQPK AAPSVTLFPP SSEELQANKA TLVcLISDFY PGAVTVAWKA DATA SEQUENCE DSSPVKAGVE TTTPSKQSNN KYAASSYLSL TPEQWKSHKS YScQVTHEGS DATA SEQUENCE TVEKTVAP 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.872 176.870 0.003 0.000 1.165 1 L CA 0.000 54.840 54.840 0.000 0.000 0.813 1 L CB 0.000 42.065 42.059 0.010 0.000 0.961 2 T N 1.883 116.431 114.554 -0.009 0.000 2.851 2 T HA 0.592 4.942 4.350 0.000 0.000 0.298 2 T C 0.395 175.101 174.700 0.010 0.000 0.977 2 T CA -0.430 61.664 62.100 -0.009 0.000 1.126 2 T CB 1.372 70.219 68.868 -0.034 0.000 0.916 2 T HN 0.476 nan 8.240 nan 0.000 0.529 3 V N 1.613 121.542 119.914 0.025 0.000 3.019 3 V HA 0.727 4.847 4.120 0.000 0.000 0.317 3 V C -0.381 175.735 176.094 0.035 0.000 1.094 3 V CA -1.386 60.946 62.300 0.053 0.000 1.000 3 V CB 1.215 33.087 31.823 0.082 0.000 1.060 3 V HN 0.769 nan 8.190 nan 0.000 0.443 4 L N 1.261 122.511 121.223 0.045 0.000 2.421 4 L HA 0.511 4.851 4.340 0.000 0.000 0.263 4 L C 0.506 177.406 176.870 0.050 0.000 1.122 4 L CA -0.249 54.606 54.840 0.026 0.000 0.804 4 L CB 1.365 43.422 42.059 -0.004 0.000 1.150 4 L HN 0.763 nan 8.230 nan 0.000 0.457 5 T N 1.858 116.437 114.554 0.042 0.000 2.743 5 T HA 0.362 4.712 4.350 0.000 0.000 0.293 5 T C -0.295 174.447 174.700 0.071 0.000 0.945 5 T CA -0.452 61.680 62.100 0.054 0.000 1.030 5 T CB 0.796 69.690 68.868 0.043 0.000 0.912 5 T HN 0.461 nan 8.240 nan 0.000 0.483 6 Q N 2.781 122.631 119.800 0.082 0.000 2.397 6 Q HA 0.414 4.754 4.340 0.000 0.000 0.275 6 Q C -2.509 173.538 176.000 0.079 0.000 1.090 6 Q CA -2.382 53.483 55.803 0.103 0.000 0.809 6 Q CB 2.265 31.076 28.738 0.121 0.000 1.362 6 Q HN 0.390 nan 8.270 nan 0.000 0.431 7 P HA 0.087 nan 4.420 nan 0.000 0.271 7 P C -2.351 174.979 177.300 0.049 0.000 1.216 7 P CA -1.191 61.942 63.100 0.055 0.000 0.771 7 P CB 0.565 32.294 31.700 0.048 0.000 0.864 8 P HA -0.103 nan 4.420 nan 0.000 0.220 8 P C 0.475 177.795 177.300 0.033 0.000 1.148 8 P CA 1.389 64.509 63.100 0.033 0.000 0.803 8 P CB 0.152 31.871 31.700 0.031 0.000 0.782 12 S N 0.536 116.245 115.700 0.016 0.000 2.627 12 S HA 1.058 5.528 4.470 0.000 0.000 0.283 12 S C -0.182 174.422 174.600 0.007 0.000 1.127 12 S CA -0.230 57.983 58.200 0.023 0.000 0.863 12 S CB 1.873 65.092 63.200 0.032 0.000 1.121 12 S HN 2.560 nan 8.310 nan 0.000 0.479 13 G N -0.415 108.391 108.800 0.011 0.000 2.692 13 G HA2 0.747 4.707 3.960 0.000 0.000 0.291 13 G HA3 0.747 4.707 3.960 0.000 0.000 0.291 13 G C -0.867 174.036 174.900 0.006 0.000 1.423 13 G CA -0.463 44.634 45.100 -0.004 0.000 0.843 13 G HN 1.151 nan 8.290 nan 0.000 0.486 14 A N 0.676 123.495 122.820 -0.003 0.000 2.302 14 A HA 0.833 5.153 4.320 0.000 0.000 0.285 14 A C -2.298 175.282 177.584 -0.006 0.000 1.105 14 A CA -1.250 50.788 52.037 0.002 0.000 0.816 14 A CB 0.256 19.255 19.000 -0.002 0.000 1.067 14 A HN 0.427 nan 8.150 nan 0.000 0.489 15 P HA 0.120 nan 4.420 nan 0.000 0.265 15 P C 0.171 177.458 177.300 -0.021 0.000 1.187 15 P CA 0.416 63.511 63.100 -0.009 0.000 0.766 15 P CB 0.248 31.945 31.700 -0.004 0.000 0.820 16 R N -1.777 118.704 120.500 -0.032 0.000 3.953 16 R HA -0.207 4.133 4.340 0.000 0.000 0.448 16 R C 0.566 176.835 176.300 -0.051 0.000 1.016 16 R CA 1.022 57.097 56.100 -0.041 0.000 1.398 16 R CB -1.490 28.791 30.300 -0.031 0.000 2.021 16 R HN 0.552 nan 8.270 nan 0.000 0.538 17 Q N 0.868 120.638 119.800 -0.050 0.000 2.189 17 Q HA 0.346 4.686 4.340 0.000 0.000 0.193 17 Q C 0.067 176.019 176.000 -0.079 0.000 1.034 17 Q CA -0.312 55.458 55.803 -0.055 0.000 1.062 17 Q CB 0.448 29.161 28.738 -0.042 0.000 1.118 17 Q HN 0.210 nan 8.270 nan 0.000 0.569 18 R N 0.307 120.759 120.500 -0.080 0.000 2.445 18 R HA 0.554 4.894 4.340 0.000 0.000 0.308 18 R C -0.921 175.318 176.300 -0.100 0.000 0.961 18 R CA -0.481 55.556 56.100 -0.104 0.000 0.862 18 R CB 0.999 31.242 30.300 -0.094 0.000 1.144 18 R HN 0.460 nan 8.270 nan 0.000 0.447 19 V N 0.713 120.548 119.914 -0.131 0.000 2.864 19 V HA 0.766 4.886 4.120 0.000 0.000 0.314 19 V C -0.587 175.413 176.094 -0.157 0.000 1.073 19 V CA -0.472 61.754 62.300 -0.124 0.000 0.956 19 V CB 1.933 33.686 31.823 -0.117 0.000 1.023 19 V HN 0.937 nan 8.190 nan 0.000 0.435 20 T N 1.739 116.215 114.554 -0.130 0.000 2.893 20 T HA 0.804 5.154 4.350 0.000 0.000 0.291 20 T C -0.703 173.921 174.700 -0.127 0.000 1.028 20 T CA -0.606 61.406 62.100 -0.146 0.000 0.995 20 T CB 1.548 70.357 68.868 -0.098 0.000 1.051 20 T HN 0.797 nan 8.240 nan 0.000 0.470 21 I N 2.963 123.434 120.570 -0.165 0.000 2.418 21 I HA 0.407 4.577 4.170 0.000 0.000 0.287 21 I C 0.548 176.706 176.117 0.069 0.000 1.008 21 I CA -0.878 60.386 61.300 -0.061 0.000 1.104 21 I CB 2.188 40.129 38.000 -0.099 0.000 1.264 21 I HN 0.932 nan 8.210 nan 0.000 0.438 22 S N 4.619 120.404 115.700 0.143 0.000 2.672 22 S HA 0.620 5.090 4.470 0.000 0.000 0.276 22 S C -0.504 174.278 174.600 0.303 0.000 1.207 22 S CA -0.610 57.712 58.200 0.205 0.000 1.002 22 S CB 1.976 65.245 63.200 0.115 0.000 0.998 22 S HN 0.782 nan 8.310 nan 0.000 0.542 23 c N 2.837 121.596 118.600 0.265 0.000 2.727 23 c HA 0.738 5.308 4.570 0.000 0.000 0.369 23 c C -0.495 173.649 174.090 0.090 0.000 1.067 23 c CA -0.053 56.371 56.329 0.157 0.000 1.273 23 c CB 0.019 42.559 42.510 0.050 0.000 1.778 23 c HN 1.140 nan 8.230 nan 0.000 0.467 24 S N 4.435 120.171 115.700 0.061 0.000 2.513 24 S HA 0.973 5.443 4.470 0.000 0.000 0.299 24 S C 0.024 174.637 174.600 0.021 0.000 1.087 24 S CA 0.207 58.432 58.200 0.042 0.000 1.012 24 S CB 1.917 65.143 63.200 0.044 0.000 1.044 24 S HN 1.532 nan 8.310 nan 0.000 0.485 25 G N 1.351 110.158 108.800 0.011 0.000 3.321 25 G HA2 0.449 4.409 3.960 0.000 0.000 0.169 25 G HA3 0.449 4.409 3.960 0.000 0.000 0.169 25 G C -0.057 174.841 174.900 -0.002 0.000 1.153 25 G CA -0.151 44.948 45.100 -0.001 0.000 1.007 25 G HN 0.633 nan 8.290 nan 0.000 0.668 26 N N -1.007 117.687 118.700 -0.011 0.000 3.411 26 N HA 0.090 4.830 4.740 0.000 0.000 0.236 26 N C 1.437 176.941 175.510 -0.009 0.000 1.053 26 N CA 1.412 54.455 53.050 -0.011 0.000 1.133 26 N CB 0.026 38.500 38.487 -0.021 0.000 1.460 26 N HN 0.684 nan 8.380 nan 0.000 0.724 27 N N 0.682 119.365 118.700 -0.030 0.000 3.013 27 N HA -0.343 4.397 4.740 0.000 0.000 0.183 27 N C 1.058 176.570 175.510 0.003 0.000 0.363 27 N CA 2.545 55.579 53.050 -0.026 0.000 1.873 27 N CB -1.571 36.878 38.487 -0.063 0.000 1.363 27 N HN 0.314 nan 8.380 nan 0.000 0.392 28 I N 0.775 121.341 120.570 -0.007 0.000 2.208 28 I HA -0.156 4.014 4.170 0.000 0.000 0.245 28 I C 2.742 178.866 176.117 0.011 0.000 1.097 28 I CA 1.870 63.172 61.300 0.003 0.000 1.363 28 I CB -1.063 36.938 38.000 0.001 0.000 1.051 28 I HN 0.674 nan 8.210 nan 0.000 0.413 29 G N 0.373 109.178 108.800 0.008 0.000 2.475 29 G HA2 -0.294 3.666 3.960 0.000 0.000 0.220 29 G HA3 -0.294 3.666 3.960 0.000 0.000 0.220 29 G C 1.440 176.347 174.900 0.011 0.000 1.125 29 G CA 1.215 46.321 45.100 0.009 0.000 0.755 29 G HN 0.314 nan 8.290 nan 0.000 0.565 30 N N -0.396 118.315 118.700 0.018 0.000 2.294 30 N HA 0.101 4.841 4.740 0.000 0.000 0.186 30 N C -0.190 175.338 175.510 0.031 0.000 1.107 30 N CA -0.117 52.948 53.050 0.025 0.000 0.884 30 N CB 0.435 38.945 38.487 0.038 0.000 1.030 30 N HN 0.177 nan 8.380 nan 0.000 0.482 31 N N -0.277 118.444 118.700 0.036 0.000 2.284 31 N HA 0.383 5.123 4.740 0.000 0.000 0.289 31 N C -1.111 174.414 175.510 0.024 0.000 1.179 31 N CA -0.511 52.567 53.050 0.047 0.000 0.774 31 N CB 2.201 40.764 38.487 0.127 0.000 1.548 31 N HN -0.020 nan 8.380 nan 0.000 0.473 32 A N 0.829 123.650 122.820 0.002 0.000 2.507 32 A HA 0.265 4.585 4.320 0.000 0.000 0.235 32 A C 0.169 177.793 177.584 0.067 0.000 1.070 32 A CA 0.051 52.100 52.037 0.020 0.000 0.768 32 A CB 0.202 19.201 19.000 -0.003 0.000 1.011 32 A HN 0.380 nan 8.150 nan 0.000 0.502 33 V N 3.615 123.568 119.914 0.065 0.000 2.472 33 V HA 0.305 4.425 4.120 0.000 0.000 0.290 33 V C -0.144 175.970 176.094 0.033 0.000 1.037 33 V CA -0.811 61.485 62.300 -0.007 0.000 0.908 33 V CB 1.486 33.277 31.823 -0.054 0.000 0.985 33 V HN 0.936 nan 8.190 nan 0.000 0.454 34 N N 2.694 121.360 118.700 -0.057 0.000 2.319 34 N HA 0.510 5.250 4.740 0.000 0.000 0.305 34 N C -1.362 174.019 175.510 -0.215 0.000 1.103 34 N CA -0.446 52.592 53.050 -0.020 0.000 0.815 34 N CB 2.229 40.746 38.487 0.050 0.000 1.288 34 N HN 0.581 nan 8.380 nan 0.000 0.493 35 W N 0.749 121.957 121.300 -0.153 0.000 2.666 35 W HA 0.467 5.127 4.660 0.000 0.000 0.334 35 W C -0.746 175.548 176.519 -0.375 0.000 1.051 35 W CA -0.501 56.796 57.345 -0.080 0.000 1.224 35 W CB 0.937 30.422 29.460 0.041 0.000 1.405 35 W HN 0.347 nan 8.180 nan 0.000 0.513 36 Y N 1.242 121.830 120.300 0.479 0.000 2.391 36 Y HA 0.296 4.846 4.550 0.000 0.000 0.341 36 Y C 0.036 176.109 175.900 0.288 0.000 0.965 36 Y CA -1.316 56.978 58.100 0.323 0.000 1.067 36 Y CB 1.973 40.595 38.460 0.269 0.000 1.199 36 Y HN 0.299 nan 8.280 nan 0.000 0.450 37 Q N 3.295 123.225 119.800 0.217 0.000 2.257 37 Q HA 0.304 4.644 4.340 0.000 0.000 0.255 37 Q C -1.167 174.822 176.000 -0.018 0.000 0.920 37 Q CA -0.724 55.026 55.803 -0.088 0.000 0.927 37 Q CB 1.319 29.943 28.738 -0.190 0.000 1.229 37 Q HN 0.782 nan 8.270 nan 0.000 0.433 38 Q N 5.076 124.833 119.800 -0.072 0.000 2.401 38 Q HA 0.342 4.683 4.340 0.000 0.000 0.260 38 Q C -1.163 174.808 176.000 -0.048 0.000 1.034 38 Q CA -0.431 55.373 55.803 0.002 0.000 0.737 38 Q CB 0.917 29.724 28.738 0.116 0.000 1.227 38 Q HN 0.714 nan 8.270 nan 0.000 0.488 39 L N 4.928 126.128 121.223 -0.038 0.000 2.461 39 L HA 0.259 4.599 4.340 0.000 0.000 0.272 39 L C -1.937 174.935 176.870 0.003 0.000 1.197 39 L CA -1.871 52.957 54.840 -0.020 0.000 0.836 39 L CB 0.142 42.196 42.059 -0.008 0.000 1.105 39 L HN 0.495 nan 8.230 nan 0.000 0.477 40 P HA -0.009 nan 4.420 nan 0.000 0.258 40 P C 0.683 177.992 177.300 0.014 0.000 1.187 40 P CA 0.947 64.062 63.100 0.026 0.000 0.767 40 P CB 0.433 32.153 31.700 0.034 0.000 0.770 41 G N 1.937 110.746 108.800 0.015 0.000 2.175 41 G HA2 -0.203 3.757 3.960 0.000 0.000 0.244 41 G HA3 -0.203 3.757 3.960 0.000 0.000 0.244 41 G C 0.199 175.098 174.900 -0.002 0.000 0.982 41 G CA -0.200 44.903 45.100 0.006 0.000 0.641 41 G HN 0.495 nan 8.290 nan 0.000 0.527 42 K N 0.089 120.488 120.400 -0.002 0.000 2.258 42 K HA 0.804 5.124 4.320 0.000 0.000 0.236 42 K C 0.420 177.011 176.600 -0.016 0.000 1.008 42 K CA -0.108 56.174 56.287 -0.007 0.000 0.869 42 K CB 1.842 34.340 32.500 -0.004 0.000 1.171 42 K HN 0.559 nan 8.250 nan 0.000 0.447 43 A N 1.907 124.715 122.820 -0.020 0.000 2.371 43 A HA 0.412 4.732 4.320 0.000 0.000 0.257 43 A C -2.203 175.369 177.584 -0.019 0.000 1.089 43 A CA -1.068 50.949 52.037 -0.034 0.000 0.794 43 A CB -0.527 18.453 19.000 -0.033 0.000 1.029 43 A HN 0.318 nan 8.150 nan 0.000 0.488 44 P HA 0.238 nan 4.420 nan 0.000 0.267 44 P C -0.759 176.596 177.300 0.092 0.000 1.200 44 P CA 0.132 63.243 63.100 0.018 0.000 0.772 44 P CB 0.396 32.036 31.700 -0.100 0.000 0.855 45 K N 1.748 122.262 120.400 0.189 0.000 2.422 45 K HA 0.543 4.863 4.320 0.000 0.000 0.251 45 K C -1.088 175.697 176.600 0.308 0.000 0.933 45 K CA -1.224 55.187 56.287 0.207 0.000 0.798 45 K CB 1.182 33.731 32.500 0.081 0.000 1.238 45 K HN 0.136 nan 8.250 nan 0.000 0.428 46 L N 3.480 124.866 121.223 0.273 0.000 2.513 46 L HA 0.081 4.421 4.340 0.000 0.000 0.272 46 L C 0.046 176.893 176.870 -0.039 0.000 1.187 46 L CA 0.142 54.990 54.840 0.013 0.000 0.895 46 L CB 0.711 42.796 42.059 0.043 0.000 1.147 46 L HN 0.966 nan 8.230 nan 0.000 0.483 47 L N 5.566 126.731 121.223 -0.095 0.000 2.586 47 L HA 0.479 4.819 4.340 0.000 0.000 0.204 47 L C -0.238 176.609 176.870 -0.039 0.000 1.053 47 L CA 0.557 55.330 54.840 -0.112 0.000 0.856 47 L CB 0.458 42.452 42.059 -0.108 0.000 1.192 47 L HN 0.464 nan 8.230 nan 0.000 0.484 48 I N -0.009 120.591 120.570 0.049 0.000 2.656 48 I HA 0.279 4.449 4.170 0.000 0.000 0.292 48 I C -1.319 174.906 176.117 0.179 0.000 1.144 48 I CA -0.602 60.765 61.300 0.111 0.000 1.038 48 I CB 1.730 39.814 38.000 0.141 0.000 1.244 48 I HN 0.134 nan 8.210 nan 0.000 0.420 49 Y N 4.001 124.333 120.300 0.052 0.000 2.570 49 Y HA 0.603 5.153 4.550 0.000 0.000 0.345 49 Y C -0.453 175.559 175.900 0.187 0.000 1.014 49 Y CA -1.297 56.832 58.100 0.049 0.000 1.063 49 Y CB 0.830 39.236 38.460 -0.090 0.000 1.272 49 Y HN 0.448 nan 8.280 nan 0.000 0.477 50 Y N 3.030 123.403 120.300 0.122 0.000 3.389 50 Y HA -0.300 4.250 4.550 0.000 0.000 0.213 50 Y C 0.644 176.522 175.900 -0.037 0.000 1.272 50 Y CA 1.274 59.392 58.100 0.031 0.000 1.444 50 Y CB -2.020 36.453 38.460 0.022 0.000 1.445 50 Y HN 0.989 nan 8.280 nan 0.000 0.583 51 D N -1.761 118.742 120.400 0.172 0.000 3.164 51 D HA -0.241 4.399 4.640 0.000 0.000 0.194 51 D C 0.690 177.056 176.300 0.108 0.000 1.437 51 D CA 2.182 56.269 54.000 0.146 0.000 2.125 51 D CB -1.230 39.620 40.800 0.082 0.000 1.321 51 D HN 0.598 nan 8.370 nan 0.000 0.465 52 D N -0.825 119.579 120.400 0.007 0.000 2.567 52 D HA 0.069 4.710 4.640 0.000 0.000 0.268 52 D C -0.165 176.063 176.300 -0.119 0.000 1.448 52 D CA -0.081 53.899 54.000 -0.032 0.000 0.811 52 D CB -0.028 40.763 40.800 -0.016 0.000 1.192 52 D HN 0.034 nan 8.370 nan 0.000 0.488 53 Q N 0.718 120.339 119.800 -0.297 0.000 2.230 53 Q HA 0.467 4.808 4.340 0.000 0.000 0.253 53 Q C -0.210 175.585 176.000 -0.341 0.000 0.919 53 Q CA -0.443 55.072 55.803 -0.482 0.000 0.908 53 Q CB 2.644 30.723 28.738 -1.098 0.000 1.245 53 Q HN 0.286 nan 8.270 nan 0.000 0.437 54 L N 4.919 126.086 121.223 -0.093 0.000 2.264 54 L HA 0.352 4.692 4.340 0.000 0.000 0.289 54 L C -1.832 175.162 176.870 0.206 0.000 1.044 54 L CA -1.710 53.166 54.840 0.060 0.000 0.807 54 L CB 0.970 43.065 42.059 0.059 0.000 1.192 54 L HN 0.326 nan 8.230 nan 0.000 0.425 55 P HA 0.005 nan 4.420 nan 0.000 0.272 55 P C -0.235 177.123 177.300 0.096 0.000 1.240 55 P CA -0.442 62.767 63.100 0.182 0.000 0.791 55 P CB 0.760 32.520 31.700 0.099 0.000 0.978 56 S N -0.018 115.717 115.700 0.059 0.000 2.575 56 S HA 0.278 4.748 4.470 0.000 0.000 0.295 56 S C 1.447 176.067 174.600 0.034 0.000 1.267 56 S CA 1.147 59.371 58.200 0.040 0.000 1.074 56 S CB -1.465 61.747 63.200 0.020 0.000 0.829 56 S HN 0.905 nan 8.310 nan 0.000 0.497 57 G N 2.901 111.723 108.800 0.038 0.000 2.176 57 G HA2 -0.215 3.745 3.960 0.000 0.000 0.253 57 G HA3 -0.215 3.745 3.960 0.000 0.000 0.253 57 G C 0.046 174.972 174.900 0.042 0.000 0.979 57 G CA 0.062 45.184 45.100 0.035 0.000 0.641 57 G HN 0.958 nan 8.290 nan 0.000 0.530 58 V N 1.366 121.309 119.914 0.047 0.000 2.439 58 V HA 0.659 4.779 4.120 0.000 0.000 0.282 58 V C 1.161 177.325 176.094 0.117 0.000 1.039 58 V CA 0.208 62.540 62.300 0.052 0.000 0.913 58 V CB 1.631 33.453 31.823 -0.001 0.000 0.983 58 V HN 0.538 nan 8.190 nan 0.000 0.460 59 S N 2.382 118.201 115.700 0.197 0.000 2.560 59 S HA 0.010 4.480 4.470 0.000 0.000 0.284 59 S C 1.016 175.751 174.600 0.225 0.000 1.327 59 S CA -0.283 58.041 58.200 0.206 0.000 1.055 59 S CB 0.405 63.742 63.200 0.228 0.000 0.868 59 S HN 0.943 nan 8.310 nan 0.000 0.506 60 D N 3.816 124.285 120.400 0.114 0.000 2.371 60 D HA -0.030 4.610 4.640 0.000 0.000 0.234 60 D C 1.389 177.704 176.300 0.024 0.000 1.049 60 D CA 0.364 54.410 54.000 0.077 0.000 0.907 60 D CB -0.157 40.666 40.800 0.039 0.000 0.891 60 D HN 0.519 nan 8.370 nan 0.000 0.531 61 R N -0.598 119.895 120.500 -0.012 0.000 2.152 61 R HA 0.018 4.358 4.340 0.000 0.000 0.232 61 R C 0.052 176.142 176.300 -0.350 0.000 1.117 61 R CA 0.510 56.487 56.100 -0.204 0.000 0.981 61 R CB -0.169 29.936 30.300 -0.325 0.000 0.870 61 R HN 0.220 nan 8.270 nan 0.000 0.451 62 F N 0.481 120.400 119.950 -0.051 0.000 2.394 62 F HA 0.177 4.704 4.527 0.000 0.000 0.340 62 F C 0.751 176.496 175.800 -0.093 0.000 1.105 62 F CA -0.456 57.491 58.000 -0.087 0.000 1.124 62 F CB 1.407 40.370 39.000 -0.062 0.000 1.145 62 F HN -0.109 nan 8.300 nan 0.000 0.505 63 S N 0.930 116.643 115.700 0.022 0.000 2.685 63 S HA 0.983 5.453 4.470 0.000 0.000 0.282 63 S C -0.681 173.867 174.600 -0.087 0.000 1.159 63 S CA -0.688 57.499 58.200 -0.022 0.000 0.833 63 S CB 1.859 65.034 63.200 -0.040 0.000 1.151 63 S HN 0.999 nan 8.310 nan 0.000 0.485 64 G N -0.110 108.654 108.800 -0.060 0.000 2.690 64 G HA2 0.741 4.701 3.960 0.000 0.000 0.291 64 G HA3 0.741 4.701 3.960 0.000 0.000 0.291 64 G C -1.053 173.857 174.900 0.017 0.000 1.403 64 G CA -0.294 44.773 45.100 -0.054 0.000 0.864 64 G HN 1.652 nan 8.290 nan 0.000 0.480 65 S N -0.862 114.877 115.700 0.065 0.000 2.607 65 S HA 0.840 5.310 4.470 0.000 0.000 0.273 65 S C -0.947 173.723 174.600 0.117 0.000 1.148 65 S CA -0.977 57.264 58.200 0.070 0.000 0.833 65 S CB 2.603 65.823 63.200 0.034 0.000 1.130 65 S HN 0.921 nan 8.310 nan 0.000 0.470 66 R N 0.313 120.862 120.500 0.082 0.000 2.533 66 R HA 0.675 5.015 4.340 0.000 0.000 0.288 66 R C -1.750 174.578 176.300 0.047 0.000 1.039 66 R CA -0.176 55.971 56.100 0.079 0.000 0.909 66 R CB 1.916 32.258 30.300 0.071 0.000 1.195 66 R HN 0.774 nan 8.270 nan 0.000 0.438 67 S N 2.729 118.456 115.700 0.045 0.000 2.677 67 S HA 0.608 5.078 4.470 0.000 0.000 0.283 67 S C 0.194 174.811 174.600 0.028 0.000 1.159 67 S CA 0.515 58.732 58.200 0.029 0.000 1.001 67 S CB 1.321 64.536 63.200 0.026 0.000 1.032 67 S HN 1.075 nan 8.310 nan 0.000 0.487 68 G N 3.703 112.515 108.800 0.020 0.000 2.622 68 G HA2 -0.344 3.616 3.960 0.000 0.000 0.307 68 G HA3 -0.344 3.616 3.960 0.000 0.000 0.307 68 G C 0.860 175.772 174.900 0.020 0.000 1.226 68 G CA 1.106 46.217 45.100 0.017 0.000 0.997 68 G HN 1.734 nan 8.290 nan 0.000 0.551 69 T N -2.093 112.472 114.554 0.020 0.000 3.188 69 T HA 0.602 4.952 4.350 0.000 0.000 0.250 69 T C 0.686 175.403 174.700 0.029 0.000 1.077 69 T CA 1.113 63.224 62.100 0.019 0.000 0.967 69 T CB 0.219 69.095 68.868 0.013 0.000 1.006 69 T HN 0.750 nan 8.240 nan 0.000 0.552 70 S N 0.824 116.548 115.700 0.041 0.000 2.532 70 S HA 0.830 5.300 4.470 0.000 0.000 0.301 70 S C -0.527 174.128 174.600 0.091 0.000 1.083 70 S CA -0.693 57.545 58.200 0.063 0.000 1.025 70 S CB 1.564 64.800 63.200 0.060 0.000 1.056 70 S HN 0.734 nan 8.310 nan 0.000 0.494 71 A N 1.771 124.676 122.820 0.142 0.000 2.435 71 A HA 0.873 5.193 4.320 0.000 0.000 0.304 71 A C -0.676 177.122 177.584 0.356 0.000 1.064 71 A CA -0.615 51.566 52.037 0.240 0.000 0.727 71 A CB 1.883 21.030 19.000 0.245 0.000 1.284 71 A HN 0.592 nan 8.150 nan 0.000 0.415 72 S N -0.182 115.717 115.700 0.332 0.000 2.541 72 S HA 0.639 5.109 4.470 0.000 0.000 0.280 72 S C -1.632 172.909 174.600 -0.099 0.000 1.112 72 S CA -0.405 57.896 58.200 0.168 0.000 0.925 72 S CB 1.253 64.486 63.200 0.055 0.000 1.067 72 S HN 1.224 nan 8.310 nan 0.000 0.479 73 L N 4.155 125.064 121.223 -0.523 0.000 2.313 73 L HA 0.916 5.256 4.340 0.000 0.000 0.283 73 L C -0.467 176.129 176.870 -0.457 0.000 1.013 73 L CA -0.176 54.156 54.840 -0.846 0.000 0.816 73 L CB 1.177 42.204 42.059 -1.721 0.000 1.236 73 L HN 0.675 nan 8.230 nan 0.000 0.419 74 A N 6.404 129.037 122.820 -0.312 0.000 2.318 74 A HA 0.791 5.111 4.320 0.000 0.000 0.324 74 A C -0.783 176.648 177.584 -0.254 0.000 1.170 74 A CA -0.445 51.453 52.037 -0.233 0.000 0.810 74 A CB 0.495 19.398 19.000 -0.162 0.000 1.198 74 A HN 0.703 nan 8.150 nan 0.000 0.484 75 I N 2.840 123.233 120.570 -0.295 0.000 2.382 75 I HA 0.360 4.530 4.170 0.000 0.000 0.285 75 I C 0.315 176.234 176.117 -0.329 0.000 1.007 75 I CA -0.236 60.808 61.300 -0.425 0.000 1.142 75 I CB 1.451 39.191 38.000 -0.433 0.000 1.289 75 I HN 0.670 nan 8.210 nan 0.000 0.453 76 R N 3.467 123.765 120.500 -0.336 0.000 2.536 76 R HA 0.549 4.889 4.340 0.000 0.000 0.279 76 R C 0.689 176.858 176.300 -0.218 0.000 1.001 76 R CA -0.386 55.580 56.100 -0.224 0.000 1.027 76 R CB 1.463 31.662 30.300 -0.169 0.000 1.096 76 R HN 0.882 nan 8.270 nan 0.000 0.502 77 G N 2.118 110.831 108.800 -0.144 0.000 2.338 77 G HA2 -0.265 3.695 3.960 0.000 0.000 0.296 77 G HA3 -0.265 3.695 3.960 0.000 0.000 0.296 77 G C -0.093 174.740 174.900 -0.112 0.000 1.040 77 G CA -0.091 44.943 45.100 -0.110 0.000 1.004 77 G HN 0.438 nan 8.290 nan 0.000 0.509 78 L N -0.024 121.130 121.223 -0.114 0.000 2.693 78 L HA 0.123 4.463 4.340 0.000 0.000 0.292 78 L C 0.639 177.482 176.870 -0.045 0.000 1.243 78 L CA 0.915 55.699 54.840 -0.092 0.000 0.903 78 L CB 0.421 42.440 42.059 -0.067 0.000 1.160 78 L HN 0.499 nan 8.230 nan 0.000 0.496 79 Q N 2.578 122.367 119.800 -0.020 0.000 2.351 79 Q HA 0.358 4.698 4.340 0.000 0.000 0.273 79 Q C 0.979 177.005 176.000 0.043 0.000 1.077 79 Q CA 0.043 55.854 55.803 0.012 0.000 0.843 79 Q CB 1.632 30.384 28.738 0.024 0.000 1.367 79 Q HN 0.765 nan 8.270 nan 0.000 0.449 80 S N 0.189 115.911 115.700 0.038 0.000 2.447 80 S HA -0.158 4.312 4.470 0.000 0.000 0.233 80 S C 1.208 175.849 174.600 0.069 0.000 1.006 80 S CA 1.110 59.339 58.200 0.049 0.000 0.957 80 S CB -0.033 63.181 63.200 0.024 0.000 0.773 80 S HN 0.718 nan 8.310 nan 0.000 0.507 81 E N 1.884 122.127 120.200 0.071 0.000 2.418 81 E HA -0.151 4.199 4.350 0.000 0.000 0.197 81 E C 0.155 176.838 176.600 0.138 0.000 1.026 81 E CA 0.816 57.267 56.400 0.085 0.000 0.862 81 E CB -0.426 29.318 29.700 0.074 0.000 0.799 81 E HN 0.394 nan 8.360 nan 0.000 0.518 82 D N 1.617 122.120 120.400 0.173 0.000 2.363 82 D HA -0.014 4.626 4.640 0.000 0.000 0.226 82 D C -0.151 176.324 176.300 0.292 0.000 1.020 82 D CA 0.327 54.498 54.000 0.285 0.000 0.892 82 D CB -0.103 40.845 40.800 0.247 0.000 0.900 82 D HN 0.368 nan 8.370 nan 0.000 0.531 83 E N 0.594 120.906 120.200 0.187 0.000 2.292 83 E HA 0.350 4.700 4.350 0.000 0.000 0.265 83 E C -0.275 176.399 176.600 0.124 0.000 1.093 83 E CA -0.115 56.388 56.400 0.171 0.000 0.922 83 E CB 0.584 30.367 29.700 0.139 0.000 1.001 83 E HN 0.110 nan 8.360 nan 0.000 0.444 84 A N 4.076 126.968 122.820 0.120 0.000 2.540 84 A HA 0.342 4.662 4.320 0.000 0.000 0.291 84 A C -1.589 175.957 177.584 -0.063 0.000 1.083 84 A CA -0.999 51.004 52.037 -0.056 0.000 0.650 84 A CB 1.256 20.081 19.000 -0.293 0.000 1.292 84 A HN 0.448 nan 8.150 nan 0.000 0.435 85 D N 0.169 120.491 120.400 -0.130 0.000 2.175 85 D HA 0.593 5.233 4.640 0.000 0.000 0.248 85 D C -1.425 174.718 176.300 -0.261 0.000 1.047 85 D CA 0.784 54.721 54.000 -0.105 0.000 0.883 85 D CB 0.908 41.683 40.800 -0.040 0.000 1.180 85 D HN 0.349 nan 8.370 nan 0.000 0.438 86 Y N 0.806 121.063 120.300 -0.071 0.000 2.376 86 Y HA 0.388 4.938 4.550 0.000 0.000 0.340 86 Y C -0.650 175.256 175.900 0.011 0.000 0.965 86 Y CA -0.877 57.293 58.100 0.117 0.000 1.078 86 Y CB 1.392 39.972 38.460 0.200 0.000 1.193 86 Y HN 0.230 nan 8.280 nan 0.000 0.452 87 Y N 1.770 122.377 120.300 0.511 0.000 2.391 87 Y HA 0.520 5.070 4.550 0.000 0.000 0.341 87 Y C 0.099 176.166 175.900 0.278 0.000 0.965 87 Y CA -1.378 56.953 58.100 0.385 0.000 1.067 87 Y CB 1.387 40.052 38.460 0.342 0.000 1.199 87 Y HN 0.785 nan 8.280 nan 0.000 0.450 88 c N 0.371 118.959 118.600 -0.020 0.000 2.362 88 c HA 0.923 5.493 4.570 0.000 0.000 0.363 88 c C 0.239 174.249 174.090 -0.133 0.000 1.220 88 c CA -0.452 55.511 56.329 -0.609 0.000 2.379 88 c CB 1.139 42.886 42.510 -1.270 0.000 2.351 88 c HN 0.905 nan 8.230 nan 0.000 0.582 89 T N 0.341 114.748 114.554 -0.244 0.000 2.894 89 T HA 0.685 5.035 4.350 0.000 0.000 0.309 89 T C -1.137 173.441 174.700 -0.203 0.000 1.208 89 T CA -0.028 61.894 62.100 -0.296 0.000 1.016 89 T CB 1.630 70.198 68.868 -0.501 0.000 1.192 89 T HN 1.464 nan 8.240 nan 0.000 0.491 90 S N 2.544 118.139 115.700 -0.174 0.000 2.535 90 S HA 0.466 4.936 4.470 0.000 0.000 0.272 90 S C -1.626 172.987 174.600 0.022 0.000 1.149 90 S CA -0.759 57.418 58.200 -0.038 0.000 0.888 90 S CB 0.988 64.164 63.200 -0.041 0.000 1.110 90 S HN 0.746 nan 8.310 nan 0.000 0.463 91 W N 3.891 125.140 121.300 -0.085 0.000 2.158 91 W HA 0.248 4.908 4.660 -0.000 0.000 0.339 91 W C -0.578 175.909 176.519 -0.054 0.000 1.294 91 W CA 0.450 57.756 57.345 -0.066 0.000 1.231 91 W CB 0.594 30.034 29.460 -0.034 0.000 1.143 91 W HN 0.708 nan 8.180 nan 0.000 0.571 92 D N 3.736 123.688 120.400 -0.747 0.000 2.440 92 D HA 0.040 4.680 4.640 0.000 0.000 0.239 92 D C 0.490 176.443 176.300 -0.578 0.000 1.084 92 D CA -0.263 53.433 54.000 -0.506 0.000 0.843 92 D CB 1.139 41.706 40.800 -0.388 0.000 1.097 92 D HN 0.350 nan 8.370 nan 0.000 0.531 93 D N 1.374 121.665 120.400 -0.182 0.000 2.218 93 D HA -0.147 4.493 4.640 0.000 0.000 0.204 93 D C 1.690 177.954 176.300 -0.059 0.000 0.976 93 D CA 0.903 54.895 54.000 -0.015 0.000 0.853 93 D CB 0.272 41.123 40.800 0.085 0.000 0.939 93 D HN 0.428 nan 8.370 nan 0.000 0.481 94 S N -0.555 115.085 115.700 -0.101 0.000 2.631 94 S HA 0.177 4.647 4.470 0.000 0.000 0.217 94 S C 0.183 174.719 174.600 -0.107 0.000 0.958 94 S CA -0.192 57.962 58.200 -0.077 0.000 0.920 94 S CB 0.064 63.227 63.200 -0.060 0.000 0.776 94 S HN 0.037 nan 8.310 nan 0.000 0.517 95 S N -0.090 114.901 115.700 -1.182 0.000 3.106 95 S HA -0.126 4.344 4.470 0.000 0.000 0.834 95 S C -0.801 173.221 174.600 -0.964 0.000 0.974 95 S CA -0.500 57.179 58.200 -0.868 0.000 1.309 95 S CB -0.490 62.480 63.200 -0.383 0.000 0.923 95 S HN 0.831 nan 8.310 nan 0.000 0.250 96 Q N 1.482 121.065 119.800 -0.362 0.000 2.279 96 Q HA 0.632 4.972 4.340 0.000 0.000 0.256 96 Q C -1.009 174.868 176.000 -0.206 0.000 0.937 96 Q CA -0.373 55.350 55.803 -0.133 0.000 0.933 96 Q CB 0.435 29.207 28.738 0.056 0.000 1.189 96 Q HN 0.580 nan 8.270 nan 0.000 0.417 97 L N 3.978 125.053 121.223 -0.248 0.000 2.331 97 L HA 0.560 4.900 4.340 0.000 0.000 0.275 97 L C -0.763 175.935 176.870 -0.286 0.000 1.022 97 L CA -0.816 53.918 54.840 -0.177 0.000 0.812 97 L CB 1.052 43.034 42.059 -0.128 0.000 1.257 97 L HN 0.624 nan 8.230 nan 0.000 0.435 98 F N -0.201 119.746 119.950 -0.004 0.000 2.507 98 F HA 0.609 5.136 4.527 -0.000 0.000 0.327 98 F C 0.979 176.814 175.800 0.057 0.000 1.068 98 F CA -0.433 57.585 58.000 0.030 0.000 0.965 98 F CB 1.844 40.854 39.000 0.016 0.000 1.192 98 F HN 0.435 nan 8.300 nan 0.000 0.476 99 G N 0.274 109.259 108.800 0.308 0.000 2.606 99 G HA2 0.365 4.325 3.960 0.000 0.000 0.252 99 G HA3 0.365 4.325 3.960 0.000 0.000 0.252 99 G C 0.972 176.070 174.900 0.329 0.000 1.206 99 G CA -0.211 45.028 45.100 0.231 0.000 0.861 99 G HN 0.946 nan 8.290 nan 0.000 0.561 100 G N -1.022 107.905 108.800 0.211 0.000 2.559 100 G HA2 0.452 4.412 3.960 0.000 0.000 0.216 100 G HA3 0.452 4.412 3.960 0.000 0.000 0.216 100 G C 1.011 176.015 174.900 0.174 0.000 1.126 100 G CA 0.959 46.181 45.100 0.203 0.000 0.778 100 G HN 1.994 nan 8.290 nan 0.000 0.543 101 G N -1.900 106.886 108.800 -0.025 0.000 2.719 101 G HA2 0.156 4.116 3.960 0.000 0.000 0.686 101 G HA3 0.156 4.116 3.960 0.000 0.000 0.686 101 G C -0.574 174.197 174.900 -0.215 0.000 1.201 101 G CA -0.375 44.355 45.100 -0.616 0.000 0.768 101 G HN 0.629 nan 8.290 nan 0.000 0.629 102 T N 1.581 116.045 114.554 -0.150 0.000 2.847 102 T HA 0.550 4.900 4.350 0.000 0.000 0.291 102 T C 0.433 175.180 174.700 0.079 0.000 0.998 102 T CA -0.632 61.483 62.100 0.025 0.000 0.967 102 T CB 1.458 70.391 68.868 0.109 0.000 0.954 102 T HN 0.757 nan 8.240 nan 0.000 0.441 103 R N 3.011 123.547 120.500 0.062 0.000 2.267 103 R HA 0.471 4.811 4.340 0.000 0.000 0.319 103 R C -0.713 175.664 176.300 0.129 0.000 1.067 103 R CA -0.671 55.486 56.100 0.094 0.000 0.936 103 R CB 0.176 30.514 30.300 0.064 0.000 1.006 103 R HN 0.398 nan 8.270 nan 0.000 0.452 104 L N 4.497 125.837 121.223 0.195 0.000 2.282 104 L HA 0.450 4.790 4.340 0.000 0.000 0.288 104 L C -0.597 176.363 176.870 0.149 0.000 1.033 104 L CA 0.367 55.312 54.840 0.176 0.000 0.807 104 L CB 1.795 44.009 42.059 0.259 0.000 1.209 104 L HN 0.728 nan 8.230 nan 0.000 0.423 105 T N 4.297 118.916 114.554 0.109 0.000 2.849 105 T HA 0.694 5.044 4.350 0.000 0.000 0.272 105 T C -0.469 174.290 174.700 0.098 0.000 1.046 105 T CA -0.574 61.594 62.100 0.113 0.000 0.983 105 T CB 0.854 69.779 68.868 0.095 0.000 1.721 105 T HN 0.504 nan 8.240 nan 0.000 0.594 106 L N -1.383 119.888 121.223 0.079 0.000 2.397 106 L HA 0.622 4.962 4.340 0.000 0.000 0.251 106 L C 1.010 177.925 176.870 0.075 0.000 1.064 106 L CA -0.662 54.231 54.840 0.088 0.000 0.859 106 L CB 1.904 43.999 42.059 0.059 0.000 1.468 106 L HN 0.906 nan 8.230 nan 0.000 0.411 107 G N 0.392 109.242 108.800 0.083 0.000 2.213 107 G HA2 -0.226 3.734 3.960 0.000 0.000 0.226 107 G HA3 -0.226 3.734 3.960 0.000 0.000 0.226 107 G C -0.026 174.899 174.900 0.042 0.000 0.992 107 G CA -0.228 44.904 45.100 0.053 0.000 0.632 107 G HN 0.486 nan 8.290 nan 0.000 0.511 108 Q N 1.971 121.797 119.800 0.043 0.000 2.304 108 Q HA 0.557 4.897 4.340 0.000 0.000 0.260 108 Q C -2.135 173.873 176.000 0.014 0.000 0.965 108 Q CA -1.502 54.263 55.803 -0.064 0.000 0.898 108 Q CB 0.709 29.273 28.738 -0.291 0.000 1.196 108 Q HN 0.299 nan 8.270 nan 0.000 0.402 109 P HA -0.005 nan 4.420 nan 0.000 0.265 109 P C -1.048 176.352 177.300 0.167 0.000 1.193 109 P CA -0.046 63.094 63.100 0.067 0.000 0.765 109 P CB 0.398 32.114 31.700 0.027 0.000 0.823 110 K N 2.283 122.821 120.400 0.231 0.000 2.319 110 K HA 0.484 4.805 4.320 0.000 0.000 0.265 110 K C -0.827 175.930 176.600 0.261 0.000 1.000 110 K CA -0.399 56.083 56.287 0.326 0.000 0.943 110 K CB 0.258 32.902 32.500 0.240 0.000 0.950 110 K HN 0.482 nan 8.250 nan 0.000 0.485 111 A N 2.542 125.548 122.820 0.310 0.000 2.402 111 A HA 0.578 4.898 4.320 0.000 0.000 0.291 111 A C -0.884 176.748 177.584 0.081 0.000 1.051 111 A CA -0.687 51.459 52.037 0.181 0.000 0.716 111 A CB 1.350 20.447 19.000 0.161 0.000 1.223 111 A HN 0.870 nan 8.150 nan 0.000 0.425 112 A N 4.467 127.314 122.820 0.045 0.000 2.477 112 A HA 0.610 4.930 4.320 0.000 0.000 0.246 112 A C -2.085 175.459 177.584 -0.068 0.000 1.078 112 A CA -0.930 51.081 52.037 -0.043 0.000 0.770 112 A CB -0.496 18.514 19.000 0.017 0.000 1.011 112 A HN 0.597 nan 8.150 nan 0.000 0.494 113 P HA 0.076 nan 4.420 nan 0.000 0.268 113 P C -0.221 177.072 177.300 -0.012 0.000 1.205 113 P CA 0.063 63.140 63.100 -0.040 0.000 0.771 113 P CB 0.771 32.307 31.700 -0.273 0.000 0.858 114 S N 1.390 117.118 115.700 0.046 0.000 2.457 114 S HA 0.385 4.855 4.470 0.000 0.000 0.289 114 S C -0.405 174.191 174.600 -0.007 0.000 1.163 114 S CA -0.563 57.644 58.200 0.012 0.000 1.078 114 S CB 0.065 63.283 63.200 0.029 0.000 0.987 114 S HN 0.171 nan 8.310 nan 0.000 0.482 115 V N 5.034 124.917 119.914 -0.051 0.000 2.448 115 V HA 0.552 4.672 4.120 0.000 0.000 0.295 115 V C -0.246 175.783 176.094 -0.108 0.000 1.025 115 V CA -0.612 61.636 62.300 -0.086 0.000 0.859 115 V CB 1.980 33.727 31.823 -0.126 0.000 0.988 115 V HN 0.908 nan 8.190 nan 0.000 0.431 116 T N 5.944 120.423 114.554 -0.125 0.000 2.848 116 T HA 0.647 4.997 4.350 0.000 0.000 0.285 116 T C -0.980 173.561 174.700 -0.265 0.000 0.995 116 T CA -0.373 61.597 62.100 -0.216 0.000 0.970 116 T CB 1.696 70.444 68.868 -0.201 0.000 0.976 116 T HN 0.407 nan 8.240 nan 0.000 0.441 117 L N 3.682 124.693 121.223 -0.352 0.000 2.349 117 L HA 0.748 5.088 4.340 0.000 0.000 0.278 117 L C -1.842 174.820 176.870 -0.346 0.000 0.996 117 L CA -0.714 53.982 54.840 -0.240 0.000 0.825 117 L CB 0.569 42.551 42.059 -0.128 0.000 1.243 117 L HN 0.543 nan 8.230 nan 0.000 0.412 118 F N 6.382 126.338 119.950 0.011 0.000 2.443 118 F HA 0.679 5.206 4.527 0.000 0.000 0.335 118 F C -1.853 173.919 175.800 -0.046 0.000 1.104 118 F CA -1.840 56.157 58.000 -0.005 0.000 1.013 118 F CB 1.211 40.198 39.000 -0.021 0.000 1.136 118 F HN 0.423 nan 8.300 nan 0.000 0.470 119 P HA 0.190 nan 4.420 nan 0.000 0.274 119 P C -2.719 174.414 177.300 -0.278 0.000 1.256 119 P CA -1.517 61.477 63.100 -0.176 0.000 0.795 119 P CB -0.058 31.656 31.700 0.023 0.000 1.038 120 P HA 0.037 nan 4.420 nan 0.000 0.268 120 P C 0.273 177.432 177.300 -0.235 0.000 1.205 120 P CA 0.164 62.999 63.100 -0.442 0.000 0.771 120 P CB 0.069 31.372 31.700 -0.663 0.000 0.858 121 S N 1.014 116.633 115.700 -0.135 0.000 2.584 121 S HA 0.071 4.542 4.470 0.000 0.000 0.270 121 S C 1.299 175.879 174.600 -0.034 0.000 1.346 121 S CA -0.122 58.041 58.200 -0.062 0.000 1.018 121 S CB 0.179 63.342 63.200 -0.061 0.000 0.899 121 S HN 0.324 nan 8.310 nan 0.000 0.542 122 S N 1.314 117.020 115.700 0.009 0.000 2.400 122 S HA -0.109 4.361 4.470 0.000 0.000 0.232 122 S C 1.686 176.292 174.600 0.011 0.000 1.025 122 S CA 1.642 59.860 58.200 0.030 0.000 0.993 122 S CB -0.537 62.687 63.200 0.041 0.000 0.808 122 S HN 0.831 nan 8.310 nan 0.000 0.478 123 E N 1.076 121.272 120.200 -0.007 0.000 2.072 123 E HA -0.084 4.266 4.350 0.000 0.000 0.190 123 E C 2.060 178.648 176.600 -0.021 0.000 0.982 123 E CA 0.852 57.244 56.400 -0.012 0.000 0.803 123 E CB -0.111 29.577 29.700 -0.019 0.000 0.755 123 E HN 0.554 nan 8.360 nan 0.000 0.453 124 E N 0.438 120.615 120.200 -0.038 0.000 2.072 124 E HA -0.171 4.179 4.350 0.000 0.000 0.191 124 E C 1.917 178.494 176.600 -0.037 0.000 0.985 124 E CA 0.710 57.080 56.400 -0.049 0.000 0.801 124 E CB -0.013 29.640 29.700 -0.078 0.000 0.750 124 E HN 0.204 nan 8.360 nan 0.000 0.452 125 L N 0.575 121.782 121.223 -0.027 0.000 2.046 125 L HA -0.225 4.115 4.340 0.000 0.000 0.208 125 L C 2.708 179.591 176.870 0.022 0.000 1.077 125 L CA 1.352 56.200 54.840 0.012 0.000 0.747 125 L CB -0.389 41.706 42.059 0.060 0.000 0.896 125 L HN 0.194 nan 8.230 nan 0.000 0.432 126 Q N -0.346 119.464 119.800 0.017 0.000 2.170 126 Q HA -0.146 4.194 4.340 0.000 0.000 0.203 126 Q C 2.051 178.054 176.000 0.006 0.000 0.976 126 Q CA 1.360 57.171 55.803 0.015 0.000 0.858 126 Q CB -0.166 28.579 28.738 0.012 0.000 0.907 126 Q HN 0.558 nan 8.270 nan 0.000 0.433 127 A N 0.897 123.715 122.820 -0.004 0.000 2.259 127 A HA -0.013 4.307 4.320 0.000 0.000 0.208 127 A C 0.511 178.089 177.584 -0.009 0.000 1.201 127 A CA 0.405 52.436 52.037 -0.009 0.000 0.824 127 A CB -0.182 18.807 19.000 -0.018 0.000 0.838 127 A HN 0.514 nan 8.150 nan 0.000 0.485 128 N N -1.147 117.552 118.700 -0.001 0.000 2.776 128 N HA -0.133 4.607 4.740 0.000 0.000 0.249 128 N C -0.619 174.887 175.510 -0.007 0.000 1.111 128 N CA 1.254 54.306 53.050 0.003 0.000 0.711 128 N CB -0.946 37.544 38.487 0.004 0.000 1.065 128 N HN 0.527 nan 8.380 nan 0.000 0.556 129 K N -0.572 119.816 120.400 -0.021 0.000 2.409 129 K HA 0.906 5.226 4.320 0.000 0.000 0.252 129 K C -1.004 175.558 176.600 -0.063 0.000 1.036 129 K CA -0.348 55.915 56.287 -0.039 0.000 0.871 129 K CB 1.878 34.347 32.500 -0.051 0.000 1.374 129 K HN 0.180 nan 8.250 nan 0.000 0.459 130 A N 0.799 123.561 122.820 -0.096 0.000 2.466 130 A HA 0.519 4.839 4.320 0.000 0.000 0.284 130 A C -1.238 176.220 177.584 -0.210 0.000 1.049 130 A CA -0.555 51.377 52.037 -0.176 0.000 0.760 130 A CB 1.053 19.962 19.000 -0.152 0.000 1.274 130 A HN 0.455 nan 8.150 nan 0.000 0.412 131 T N 3.464 117.882 114.554 -0.226 0.000 2.840 131 T HA 0.534 4.884 4.350 0.000 0.000 0.287 131 T C -0.283 174.292 174.700 -0.209 0.000 0.991 131 T CA -0.273 61.723 62.100 -0.174 0.000 0.964 131 T CB 0.737 69.580 68.868 -0.042 0.000 0.954 131 T HN 0.499 nan 8.240 nan 0.000 0.438 132 L N 3.081 124.152 121.223 -0.253 0.000 2.326 132 L HA 0.598 4.938 4.340 0.000 0.000 0.278 132 L C -0.331 176.550 176.870 0.019 0.000 1.092 132 L CA -0.913 53.843 54.840 -0.141 0.000 0.810 132 L CB 1.078 43.063 42.059 -0.124 0.000 1.153 132 L HN 0.337 nan 8.230 nan 0.000 0.439 133 V N 2.661 122.644 119.914 0.114 0.000 2.350 133 V HA 0.187 4.307 4.120 0.000 0.000 0.285 133 V C -0.390 175.765 176.094 0.102 0.000 1.014 133 V CA -0.517 61.794 62.300 0.018 0.000 0.831 133 V CB 1.620 33.482 31.823 0.066 0.000 1.000 133 V HN 0.855 nan 8.190 nan 0.000 0.433 134 c N 7.704 126.335 118.600 0.052 0.000 2.251 134 c HA 0.679 5.249 4.570 0.000 0.000 0.323 134 c C -0.129 173.922 174.090 -0.064 0.000 1.241 134 c CA -0.564 55.756 56.329 -0.015 0.000 1.601 134 c CB -0.830 41.616 42.510 -0.106 0.000 2.251 134 c HN 0.819 nan 8.230 nan 0.000 0.488 135 L N 7.556 128.761 121.223 -0.030 0.000 2.287 135 L HA 0.617 4.957 4.340 0.000 0.000 0.287 135 L C -0.390 176.492 176.870 0.020 0.000 1.022 135 L CA -0.276 54.574 54.840 0.016 0.000 0.814 135 L CB 1.147 43.255 42.059 0.081 0.000 1.217 135 L HN 0.505 nan 8.230 nan 0.000 0.420 136 I N 2.912 123.524 120.570 0.070 0.000 2.406 136 I HA 0.559 4.729 4.170 0.000 0.000 0.290 136 I C -0.069 176.228 176.117 0.299 0.000 0.999 136 I CA -0.002 61.364 61.300 0.111 0.000 1.124 136 I CB 1.920 39.932 38.000 0.020 0.000 1.289 136 I HN 0.685 nan 8.210 nan 0.000 0.441 137 S N 2.527 118.405 115.700 0.297 0.000 2.638 137 S HA 0.504 4.974 4.470 0.000 0.000 0.274 137 S C -0.708 174.031 174.600 0.231 0.000 1.157 137 S CA -0.824 57.523 58.200 0.245 0.000 0.826 137 S CB 2.022 65.287 63.200 0.108 0.000 1.139 137 S HN 0.707 nan 8.310 nan 0.000 0.474 138 D N 0.098 120.526 120.400 0.047 0.000 2.800 138 D HA -0.130 4.510 4.640 0.000 0.000 0.232 138 D C -0.445 175.910 176.300 0.092 0.000 1.137 138 D CA 1.399 55.413 54.000 0.024 0.000 0.718 138 D CB -1.813 39.010 40.800 0.039 0.000 1.084 138 D HN 0.587 nan 8.370 nan 0.000 0.432 139 F N -0.828 119.148 119.950 0.043 0.000 2.458 139 F HA 0.735 5.263 4.527 0.000 0.000 0.330 139 F C -0.547 175.393 175.800 0.233 0.000 1.082 139 F CA -1.395 56.591 58.000 -0.023 0.000 0.995 139 F CB 1.313 40.141 39.000 -0.286 0.000 1.170 139 F HN -0.097 nan 8.300 nan 0.000 0.478 140 Y N 2.759 123.215 120.300 0.260 0.000 2.441 140 Y HA 0.545 5.095 4.550 0.000 0.000 0.334 140 Y C -2.957 173.201 175.900 0.429 0.000 1.061 140 Y CA -2.548 55.749 58.100 0.328 0.000 1.032 140 Y CB 2.449 41.038 38.460 0.215 0.000 1.266 140 Y HN 0.459 nan 8.280 nan 0.000 0.441 141 P HA 0.183 nan 4.420 nan 0.000 0.274 141 P C 0.026 177.213 177.300 -0.189 0.000 1.260 141 P CA 0.002 62.679 63.100 -0.704 0.000 0.793 141 P CB 0.703 32.085 31.700 -0.531 0.000 1.048 142 G N -0.501 107.905 108.800 -0.656 0.000 3.455 142 G HA2 0.433 4.393 3.960 0.000 0.000 0.250 142 G HA3 0.433 4.393 3.960 0.000 0.000 0.250 142 G C -0.221 174.544 174.900 -0.226 0.000 1.071 142 G CA 0.066 44.608 45.100 -0.932 0.000 1.812 142 G HN 0.641 nan 8.290 nan 0.000 0.643 143 A N 0.038 122.901 122.820 0.073 0.000 2.408 143 A HA 0.754 5.074 4.320 0.000 0.000 0.295 143 A C -0.641 176.958 177.584 0.026 0.000 1.040 143 A CA -0.500 51.553 52.037 0.026 0.000 0.707 143 A CB 1.690 20.647 19.000 -0.072 0.000 1.235 143 A HN 1.196 nan 8.150 nan 0.000 0.418 144 V N -0.459 119.420 119.914 -0.059 0.000 3.078 144 V HA 0.972 5.092 4.120 0.000 0.000 0.311 144 V C -0.297 175.740 176.094 -0.094 0.000 1.138 144 V CA -0.242 61.968 62.300 -0.149 0.000 1.007 144 V CB 1.602 33.181 31.823 -0.406 0.000 1.045 144 V HN 1.401 nan 8.190 nan 0.000 0.432 145 T N -0.177 114.323 114.554 -0.091 0.000 2.824 145 T HA 0.809 5.159 4.350 0.000 0.000 0.282 145 T C -0.596 174.057 174.700 -0.077 0.000 0.993 145 T CA -0.681 61.384 62.100 -0.058 0.000 0.967 145 T CB 1.414 70.258 68.868 -0.039 0.000 0.960 145 T HN 0.996 nan 8.240 nan 0.000 0.441 146 V N 1.987 121.872 119.914 -0.047 0.000 2.483 146 V HA 0.852 4.972 4.120 0.000 0.000 0.295 146 V C 0.285 176.358 176.094 -0.035 0.000 1.035 146 V CA -0.880 61.368 62.300 -0.085 0.000 0.896 146 V CB 1.136 32.936 31.823 -0.039 0.000 0.986 146 V HN 1.321 nan 8.190 nan 0.000 0.447 147 A N 3.738 126.483 122.820 -0.125 0.000 2.393 147 A HA 0.845 5.165 4.320 0.000 0.000 0.306 147 A C -1.692 175.814 177.584 -0.129 0.000 1.050 147 A CA -0.557 51.466 52.037 -0.023 0.000 0.724 147 A CB 1.052 20.041 19.000 -0.018 0.000 1.248 147 A HN 0.767 nan 8.150 nan 0.000 0.424 148 W N 1.316 122.631 121.300 0.024 0.000 2.570 148 W HA 0.664 5.324 4.660 0.000 0.000 0.337 148 W C 0.158 176.702 176.519 0.041 0.000 1.067 148 W CA -0.261 57.115 57.345 0.052 0.000 1.229 148 W CB 1.769 31.280 29.460 0.085 0.000 1.355 148 W HN 0.531 nan 8.180 nan 0.000 0.555 149 K N 1.627 122.191 120.400 0.274 0.000 2.426 149 K HA 0.779 5.099 4.320 0.000 0.000 0.251 149 K C -1.031 175.563 176.600 -0.009 0.000 0.941 149 K CA -1.157 55.191 56.287 0.101 0.000 0.808 149 K CB 2.254 34.767 32.500 0.020 0.000 1.265 149 K HN 0.459 nan 8.250 nan 0.000 0.432 150 A N 3.012 125.685 122.820 -0.244 0.000 2.258 150 A HA 0.407 4.727 4.320 0.000 0.000 0.316 150 A C -0.113 177.222 177.584 -0.416 0.000 1.279 150 A CA -0.277 51.305 52.037 -0.758 0.000 0.876 150 A CB 0.133 18.548 19.000 -0.974 0.000 1.170 150 A HN 0.900 nan 8.150 nan 0.000 0.520 151 D N 1.667 121.859 120.400 -0.346 0.000 4.072 151 D HA -0.298 4.342 4.640 0.000 0.000 0.146 151 D C 1.526 177.772 176.300 -0.089 0.000 0.777 151 D CA 2.768 56.688 54.000 -0.134 0.000 1.099 151 D CB -1.275 39.490 40.800 -0.058 0.000 0.497 151 D HN 0.976 nan 8.370 nan 0.000 0.483 152 S N -0.854 114.810 115.700 -0.059 0.000 2.524 152 S HA 0.253 4.723 4.470 0.000 0.000 0.215 152 S C 0.634 175.214 174.600 -0.033 0.000 0.986 152 S CA 0.574 58.751 58.200 -0.038 0.000 0.911 152 S CB 0.236 63.422 63.200 -0.024 0.000 0.805 152 S HN 0.639 nan 8.310 nan 0.000 0.501 153 S N 2.073 117.745 115.700 -0.046 0.000 2.442 153 S HA 0.644 5.114 4.470 0.000 0.000 0.297 153 S C -3.087 171.500 174.600 -0.021 0.000 1.131 153 S CA -1.629 56.554 58.200 -0.027 0.000 1.092 153 S CB 0.899 64.088 63.200 -0.018 0.000 0.998 153 S HN -0.020 nan 8.310 nan 0.000 0.478 154 P HA 0.174 nan 4.420 nan 0.000 0.267 154 P C -1.015 176.317 177.300 0.055 0.000 1.201 154 P CA -0.265 62.859 63.100 0.041 0.000 0.775 154 P CB 0.403 32.125 31.700 0.037 0.000 0.854 155 V N 2.788 122.766 119.914 0.107 0.000 2.709 155 V HA 0.321 4.441 4.120 0.000 0.000 0.308 155 V C 0.917 177.083 176.094 0.119 0.000 1.062 155 V CA -0.439 61.925 62.300 0.108 0.000 0.901 155 V CB 1.848 33.759 31.823 0.146 0.000 1.003 155 V HN 0.621 nan 8.190 nan 0.000 0.425 156 K N 2.561 123.006 120.400 0.076 0.000 2.436 156 K HA 0.563 4.883 4.320 0.000 0.000 0.198 156 K C 0.722 177.344 176.600 0.036 0.000 1.174 156 K CA 0.301 56.629 56.287 0.068 0.000 0.951 156 K CB 0.887 33.421 32.500 0.056 0.000 1.040 156 K HN 0.632 nan 8.250 nan 0.000 0.536 157 A N 1.413 124.245 122.820 0.020 0.000 2.371 157 A HA 0.521 4.841 4.320 0.000 0.000 0.257 157 A C 1.007 178.567 177.584 -0.040 0.000 1.089 157 A CA 0.333 52.369 52.037 -0.001 0.000 0.794 157 A CB -0.196 18.808 19.000 0.007 0.000 1.029 157 A HN 0.661 nan 8.150 nan 0.000 0.488 158 G N 0.173 108.941 108.800 -0.053 0.000 2.147 158 G HA2 -0.100 3.860 3.960 0.000 0.000 0.244 158 G HA3 -0.100 3.860 3.960 0.000 0.000 0.244 158 G C -0.042 174.764 174.900 -0.157 0.000 1.005 158 G CA 0.145 45.186 45.100 -0.097 0.000 0.713 158 G HN 1.384 nan 8.290 nan 0.000 0.515 159 V N 0.317 120.164 119.914 -0.112 0.000 2.398 159 V HA 0.578 4.698 4.120 0.000 0.000 0.286 159 V C 0.133 176.228 176.094 0.002 0.000 1.026 159 V CA -0.507 61.728 62.300 -0.108 0.000 0.868 159 V CB 1.661 33.473 31.823 -0.017 0.000 0.982 159 V HN 0.381 nan 8.190 nan 0.000 0.443 160 E N 2.606 122.836 120.200 0.050 0.000 2.191 160 E HA 0.568 4.918 4.350 0.000 0.000 0.263 160 E C -0.961 175.763 176.600 0.207 0.000 0.881 160 E CA -0.483 55.980 56.400 0.104 0.000 0.757 160 E CB 2.136 31.873 29.700 0.063 0.000 1.147 160 E HN 0.640 nan 8.360 nan 0.000 0.414 161 T N 1.805 116.464 114.554 0.175 0.000 2.824 161 T HA 0.294 4.644 4.350 0.000 0.000 0.282 161 T C 0.050 174.847 174.700 0.161 0.000 0.993 161 T CA -0.871 61.346 62.100 0.194 0.000 0.967 161 T CB 1.355 70.324 68.868 0.168 0.000 0.960 161 T HN 0.542 nan 8.240 nan 0.000 0.441 162 T N 0.584 115.248 114.554 0.182 0.000 2.860 162 T HA 0.381 4.731 4.350 0.000 0.000 0.299 162 T C 0.829 175.609 174.700 0.133 0.000 1.045 162 T CA -0.823 61.369 62.100 0.153 0.000 1.071 162 T CB 0.200 69.171 68.868 0.172 0.000 0.985 162 T HN 0.680 nan 8.240 nan 0.000 0.537 163 T N -0.061 114.562 114.554 0.115 0.000 2.918 163 T HA 0.421 4.771 4.350 0.000 0.000 0.302 163 T C -2.642 172.148 174.700 0.149 0.000 1.045 163 T CA -1.466 60.701 62.100 0.111 0.000 1.114 163 T CB -0.176 68.745 68.868 0.088 0.000 0.965 163 T HN 0.500 nan 8.240 nan 0.000 0.540 164 P HA 0.325 nan 4.420 nan 0.000 0.276 164 P C -0.638 176.811 177.300 0.248 0.000 1.230 164 P CA -0.434 62.812 63.100 0.243 0.000 0.776 164 P CB 0.697 32.537 31.700 0.234 0.000 0.888 165 S N 1.564 117.420 115.700 0.260 0.000 2.542 165 S HA 0.459 4.929 4.470 0.000 0.000 0.293 165 S C -0.480 174.186 174.600 0.110 0.000 1.089 165 S CA -1.052 57.277 58.200 0.214 0.000 0.961 165 S CB 1.415 64.681 63.200 0.109 0.000 1.062 165 S HN 0.253 nan 8.310 nan 0.000 0.483 166 K N 1.806 122.163 120.400 -0.072 0.000 2.368 166 K HA 0.137 4.457 4.320 0.000 0.000 0.282 166 K C 0.328 176.755 176.600 -0.289 0.000 1.035 166 K CA -0.033 55.944 56.287 -0.517 0.000 0.973 166 K CB 0.404 32.637 32.500 -0.445 0.000 0.957 166 K HN 0.693 nan 8.250 nan 0.000 0.474 167 Q N 0.567 120.173 119.800 -0.324 0.000 2.414 167 Q HA 0.009 4.349 4.340 0.000 0.000 0.206 167 Q C 1.558 177.466 176.000 -0.153 0.000 1.058 167 Q CA -0.016 55.678 55.803 -0.182 0.000 1.025 167 Q CB 0.702 29.344 28.738 -0.161 0.000 1.196 167 Q HN 0.829 nan 8.270 nan 0.000 0.586 168 S N 0.668 116.308 115.700 -0.100 0.000 2.370 168 S HA -0.194 4.276 4.470 0.000 0.000 0.226 168 S C 1.183 175.730 174.600 -0.088 0.000 1.033 168 S CA 1.678 59.831 58.200 -0.078 0.000 1.011 168 S CB -0.475 62.693 63.200 -0.053 0.000 0.852 168 S HN 0.782 nan 8.310 nan 0.000 0.457 169 N N 1.990 120.633 118.700 -0.096 0.000 2.421 169 N HA 0.042 4.782 4.740 0.000 0.000 0.201 169 N C 0.081 175.515 175.510 -0.127 0.000 1.198 169 N CA 0.427 53.420 53.050 -0.094 0.000 0.838 169 N CB -1.220 37.223 38.487 -0.074 0.000 1.011 169 N HN 0.605 nan 8.380 nan 0.000 0.463 170 N N -1.225 117.373 118.700 -0.171 0.000 2.909 170 N HA -0.178 4.562 4.740 0.000 0.000 0.242 170 N C -0.677 174.681 175.510 -0.254 0.000 0.975 170 N CA 0.934 53.853 53.050 -0.218 0.000 0.921 170 N CB -0.812 37.583 38.487 -0.153 0.000 1.112 170 N HN 0.522 nan 8.380 nan 0.000 0.581 171 K N -0.389 119.876 120.400 -0.226 0.000 2.209 171 K HA 0.486 4.806 4.320 0.000 0.000 0.238 171 K C -0.349 175.985 176.600 -0.444 0.000 1.028 171 K CA -0.172 56.014 56.287 -0.167 0.000 0.935 171 K CB 0.467 32.918 32.500 -0.081 0.000 1.162 171 K HN -0.003 nan 8.250 nan 0.000 0.485 172 Y N -0.670 119.337 120.300 -0.487 0.000 2.549 172 Y HA 0.594 5.144 4.550 0.000 0.000 0.339 172 Y C -0.304 175.075 175.900 -0.869 0.000 1.053 172 Y CA -0.935 56.736 58.100 -0.715 0.000 1.105 172 Y CB 2.188 40.127 38.460 -0.868 0.000 1.258 172 Y HN 0.560 nan 8.280 nan 0.000 0.478 173 A N 1.031 123.726 122.820 -0.207 0.000 2.435 173 A HA 0.986 5.306 4.320 0.000 0.000 0.304 173 A C -1.436 176.303 177.584 0.259 0.000 1.064 173 A CA -0.295 51.779 52.037 0.063 0.000 0.727 173 A CB 1.348 20.375 19.000 0.045 0.000 1.284 173 A HN 1.051 nan 8.150 nan 0.000 0.415 174 A N 0.450 123.473 122.820 0.337 0.000 2.604 174 A HA 0.818 5.138 4.320 0.000 0.000 0.295 174 A C -0.579 177.113 177.584 0.180 0.000 1.067 174 A CA -0.322 51.879 52.037 0.272 0.000 0.683 174 A CB 1.196 20.389 19.000 0.322 0.000 1.281 174 A HN 1.282 nan 8.150 nan 0.000 0.407 175 S N 0.116 115.911 115.700 0.157 0.000 2.536 175 S HA 0.830 5.300 4.470 0.000 0.000 0.298 175 S C -0.359 174.299 174.600 0.097 0.000 1.083 175 S CA -0.574 57.674 58.200 0.081 0.000 0.995 175 S CB 1.733 65.015 63.200 0.138 0.000 1.058 175 S HN 1.070 nan 8.310 nan 0.000 0.488 176 S N 1.100 116.804 115.700 0.006 0.000 2.538 176 S HA 0.708 5.178 4.470 0.000 0.000 0.288 176 S C -2.028 172.634 174.600 0.103 0.000 1.108 176 S CA -0.508 57.810 58.200 0.197 0.000 0.971 176 S CB 0.454 63.870 63.200 0.359 0.000 1.041 176 S HN 0.558 nan 8.310 nan 0.000 0.483 177 Y N 3.069 123.470 120.300 0.169 0.000 2.350 177 Y HA 0.592 5.142 4.550 0.000 0.000 0.338 177 Y C -0.409 175.284 175.900 -0.346 0.000 0.961 177 Y CA -0.810 57.270 58.100 -0.034 0.000 1.100 177 Y CB 1.635 40.070 38.460 -0.040 0.000 1.179 177 Y HN 0.554 nan 8.280 nan 0.000 0.454 178 L N 3.028 123.893 121.223 -0.596 0.000 2.287 178 L HA 0.601 4.941 4.340 0.000 0.000 0.287 178 L C -0.437 176.170 176.870 -0.439 0.000 1.022 178 L CA -0.018 54.325 54.840 -0.829 0.000 0.814 178 L CB 1.131 42.229 42.059 -1.602 0.000 1.217 178 L HN 0.515 nan 8.230 nan 0.000 0.420 179 S N 5.846 121.370 115.700 -0.294 0.000 2.499 179 S HA 0.725 5.195 4.470 0.000 0.000 0.279 179 S C -0.362 174.131 174.600 -0.178 0.000 1.219 179 S CA -0.449 57.635 58.200 -0.193 0.000 1.062 179 S CB 0.682 63.806 63.200 -0.126 0.000 0.978 179 S HN 0.533 nan 8.310 nan 0.000 0.489 180 L N 1.758 122.890 121.223 -0.153 0.000 2.303 180 L HA 0.600 4.940 4.340 0.000 0.000 0.256 180 L C 0.376 177.228 176.870 -0.029 0.000 1.034 180 L CA -1.035 53.753 54.840 -0.087 0.000 0.832 180 L CB 2.281 44.269 42.059 -0.120 0.000 1.403 180 L HN 0.629 nan 8.230 nan 0.000 0.419 181 T N -3.201 111.371 114.554 0.031 0.000 2.909 181 T HA 0.301 4.651 4.350 0.000 0.000 0.289 181 T C -2.128 172.630 174.700 0.098 0.000 1.005 181 T CA -1.788 60.341 62.100 0.048 0.000 1.084 181 T CB 1.539 70.440 68.868 0.055 0.000 0.975 181 T HN 0.278 nan 8.240 nan 0.000 0.509 182 P HA -0.143 nan 4.420 nan 0.000 0.216 182 P C 1.197 178.617 177.300 0.200 0.000 1.154 182 P CA 1.238 64.431 63.100 0.156 0.000 0.865 182 P CB 0.067 31.830 31.700 0.105 0.000 0.789 183 E N -0.843 119.437 120.200 0.132 0.000 2.150 183 E HA -0.177 4.173 4.350 0.000 0.000 0.193 183 E C 2.205 178.888 176.600 0.139 0.000 0.985 183 E CA 0.981 57.446 56.400 0.108 0.000 0.814 183 E CB -0.585 29.156 29.700 0.069 0.000 0.752 183 E HN 0.386 nan 8.360 nan 0.000 0.466 184 Q N -0.425 119.490 119.800 0.191 0.000 2.050 184 Q HA -0.165 4.175 4.340 0.000 0.000 0.202 184 Q C 1.892 178.157 176.000 0.443 0.000 0.980 184 Q CA 1.205 57.187 55.803 0.300 0.000 0.840 184 Q CB -0.348 28.554 28.738 0.274 0.000 0.898 184 Q HN 0.516 nan 8.270 nan 0.000 0.424 185 W N 1.838 123.224 121.300 0.144 0.000 2.317 185 W HA -0.274 4.386 4.660 0.000 0.000 0.318 185 W C 1.126 177.765 176.519 0.200 0.000 1.227 185 W CA 1.435 58.857 57.345 0.127 0.000 1.269 185 W CB 0.006 29.472 29.460 0.011 0.000 1.155 185 W HN 0.035 nan 8.180 nan 0.000 0.484 186 K N 0.260 120.638 120.400 -0.035 0.000 2.504 186 K HA -0.030 4.290 4.320 0.000 0.000 0.195 186 K C 1.924 178.439 176.600 -0.142 0.000 1.036 186 K CA 0.997 57.163 56.287 -0.202 0.000 0.984 186 K CB -0.020 32.450 32.500 -0.050 0.000 0.788 186 K HN -0.054 nan 8.250 nan 0.000 0.488 187 S N -0.363 115.296 115.700 -0.068 0.000 2.503 187 S HA 0.063 4.533 4.470 0.000 0.000 0.217 187 S C 0.247 174.649 174.600 -0.330 0.000 0.999 187 S CA 0.020 58.111 58.200 -0.181 0.000 0.914 187 S CB 0.107 63.185 63.200 -0.204 0.000 0.782 187 S HN 0.293 nan 8.310 nan 0.000 0.520 188 H N 0.702 119.737 119.070 -0.059 0.000 2.533 188 H HA 0.336 4.892 4.556 0.000 0.000 0.343 188 H C 0.505 175.745 175.328 -0.148 0.000 1.160 188 H CA -0.436 55.553 56.048 -0.098 0.000 1.218 188 H CB 1.303 30.982 29.762 -0.139 0.000 1.566 188 H HN 0.010 nan 8.280 nan 0.000 0.522 189 K N 0.879 121.272 120.400 -0.011 0.000 2.057 189 K HA -0.068 4.252 4.320 0.000 0.000 0.207 189 K C 0.613 177.187 176.600 -0.043 0.000 1.049 189 K CA 1.405 57.663 56.287 -0.047 0.000 0.931 189 K CB 0.208 32.688 32.500 -0.033 0.000 0.714 189 K HN 0.605 nan 8.250 nan 0.000 0.440 190 S N -1.811 113.876 115.700 -0.022 0.000 2.615 190 S HA 0.469 4.939 4.470 0.000 0.000 0.269 190 S C -1.551 173.058 174.600 0.016 0.000 1.161 190 S CA -1.100 57.128 58.200 0.047 0.000 0.817 190 S CB 0.982 64.211 63.200 0.048 0.000 1.131 190 S HN 0.071 nan 8.310 nan 0.000 0.467 191 Y N -0.146 120.263 120.300 0.182 0.000 2.545 191 Y HA 0.766 5.316 4.550 0.000 0.000 0.348 191 Y C 0.185 176.197 175.900 0.188 0.000 1.002 191 Y CA -0.424 57.812 58.100 0.227 0.000 1.039 191 Y CB 2.786 41.477 38.460 0.384 0.000 1.271 191 Y HN 0.848 nan 8.280 nan 0.000 0.467 192 S N 0.892 116.772 115.700 0.299 0.000 2.548 192 S HA 0.498 4.968 4.470 0.000 0.000 0.286 192 S C -1.649 172.889 174.600 -0.103 0.000 1.098 192 S CA -0.632 57.621 58.200 0.089 0.000 0.930 192 S CB 1.575 64.779 63.200 0.007 0.000 1.070 192 S HN 0.717 nan 8.310 nan 0.000 0.480 193 c N 3.898 122.265 118.600 -0.387 0.000 2.301 193 c HA 0.567 5.137 4.570 0.000 0.000 0.323 193 c C -0.722 173.082 174.090 -0.477 0.000 1.265 193 c CA -0.359 55.467 56.329 -0.839 0.000 1.503 193 c CB -0.438 41.425 42.510 -1.079 0.000 2.195 193 c HN 0.858 nan 8.230 nan 0.000 0.477 194 Q N 4.425 123.977 119.800 -0.414 0.000 2.325 194 Q HA 0.540 4.880 4.340 0.000 0.000 0.262 194 Q C -0.945 174.910 176.000 -0.241 0.000 0.968 194 Q CA -0.496 55.157 55.803 -0.250 0.000 0.877 194 Q CB 2.319 30.960 28.738 -0.162 0.000 1.253 194 Q HN 0.638 nan 8.270 nan 0.000 0.448 195 V N 2.760 122.552 119.914 -0.204 0.000 2.370 195 V HA 0.297 4.417 4.120 0.000 0.000 0.283 195 V C -0.099 175.914 176.094 -0.135 0.000 1.023 195 V CA -0.441 61.743 62.300 -0.193 0.000 0.857 195 V CB 1.622 33.307 31.823 -0.230 0.000 0.985 195 V HN 0.742 nan 8.190 nan 0.000 0.443 196 T N 4.955 119.441 114.554 -0.112 0.000 2.749 196 T HA 0.393 4.743 4.350 0.000 0.000 0.287 196 T C -0.537 174.137 174.700 -0.043 0.000 0.970 196 T CA -0.189 61.870 62.100 -0.068 0.000 0.980 196 T CB 0.176 69.006 68.868 -0.064 0.000 0.924 196 T HN 0.733 nan 8.240 nan 0.000 0.456 197 H N 3.257 122.249 119.070 -0.130 0.000 2.823 197 H HA 0.163 4.719 4.556 0.000 0.000 0.332 197 H C -0.191 175.095 175.328 -0.071 0.000 0.980 197 H CA -0.383 55.590 56.048 -0.126 0.000 1.286 197 H CB 0.757 30.430 29.762 -0.149 0.000 1.541 197 H HN 0.652 nan 8.280 nan 0.000 0.521 198 E N 3.532 123.463 120.200 -0.448 0.000 2.660 198 E HA -0.233 4.117 4.350 0.000 0.000 0.260 198 E C 0.967 177.476 176.600 -0.150 0.000 1.122 198 E CA 1.318 57.518 56.400 -0.333 0.000 0.755 198 E CB -1.581 27.866 29.700 -0.420 0.000 1.345 198 E HN 1.149 nan 8.360 nan 0.000 0.421 199 G N -1.436 107.300 108.800 -0.107 0.000 2.213 199 G HA2 -0.279 3.681 3.960 0.000 0.000 0.226 199 G HA3 -0.279 3.681 3.960 0.000 0.000 0.226 199 G C 0.269 175.146 174.900 -0.038 0.000 0.992 199 G CA 0.277 45.340 45.100 -0.062 0.000 0.632 199 G HN 0.346 nan 8.290 nan 0.000 0.511 200 S N 0.747 116.434 115.700 -0.023 0.000 2.475 200 S HA 0.717 5.187 4.470 0.000 0.000 0.298 200 S C -0.035 174.562 174.600 -0.006 0.000 1.119 200 S CA -0.109 58.089 58.200 -0.003 0.000 1.085 200 S CB 1.952 65.165 63.200 0.022 0.000 1.028 200 S HN 0.414 nan 8.310 nan 0.000 0.489 201 T N 2.419 116.959 114.554 -0.023 0.000 2.797 201 T HA 0.549 4.899 4.350 0.000 0.000 0.279 201 T C -0.500 174.169 174.700 -0.051 0.000 0.991 201 T CA -0.521 61.552 62.100 -0.045 0.000 0.979 201 T CB 1.099 69.936 68.868 -0.052 0.000 0.943 201 T HN 0.331 nan 8.240 nan 0.000 0.444 202 V N 3.657 123.527 119.914 -0.073 0.000 2.495 202 V HA 0.606 4.727 4.120 0.000 0.000 0.298 202 V C -0.101 175.928 176.094 -0.108 0.000 1.031 202 V CA -0.922 61.330 62.300 -0.079 0.000 0.871 202 V CB 1.575 33.349 31.823 -0.082 0.000 0.988 202 V HN 1.007 nan 8.190 nan 0.000 0.432 203 E N 4.035 124.176 120.200 -0.099 0.000 2.317 203 E HA 0.754 5.104 4.350 0.000 0.000 0.270 203 E C -1.473 175.061 176.600 -0.109 0.000 0.885 203 E CA -1.161 55.166 56.400 -0.121 0.000 0.760 203 E CB 2.613 32.250 29.700 -0.106 0.000 1.227 203 E HN 0.309 nan 8.360 nan 0.000 0.434 204 K N 1.251 121.572 120.400 -0.131 0.000 2.385 204 K HA 0.575 4.895 4.320 0.000 0.000 0.248 204 K C -1.129 175.433 176.600 -0.063 0.000 0.955 204 K CA -0.898 55.328 56.287 -0.101 0.000 0.816 204 K CB 2.286 34.710 32.500 -0.127 0.000 1.250 204 K HN 0.728 nan 8.250 nan 0.000 0.434 205 T N 0.503 115.048 114.554 -0.015 0.000 2.916 205 T HA 0.492 4.842 4.350 0.000 0.000 0.298 205 T C -0.474 174.284 174.700 0.097 0.000 1.031 205 T CA -0.780 61.350 62.100 0.050 0.000 0.993 205 T CB 1.527 70.417 68.868 0.036 0.000 1.045 205 T HN 0.368 nan 8.240 nan 0.000 0.454 206 V N -0.300 119.735 119.914 0.201 0.000 2.960 206 V HA 1.075 5.195 4.120 0.000 0.000 0.315 206 V C -0.488 175.803 176.094 0.329 0.000 1.087 206 V CA -1.308 61.158 62.300 0.277 0.000 0.982 206 V CB 1.480 33.520 31.823 0.362 0.000 1.039 206 V HN 1.167 nan 8.190 nan 0.000 0.437 207 A N 2.665 125.654 122.820 0.282 0.000 2.449 207 A HA 0.981 5.301 4.320 0.000 0.000 0.302 207 A C -2.639 174.976 177.584 0.051 0.000 1.048 207 A CA -1.570 50.526 52.037 0.098 0.000 0.708 207 A CB 1.035 20.059 19.000 0.041 0.000 1.274 207 A HN 0.837 nan 8.150 nan 0.000 0.410 208 P HA 0.000 nan 4.420 nan 0.000 0.216 208 P CA 0.000 62.916 63.100 -0.306 0.000 0.800 208 P CB 0.000 31.327 31.700 -0.621 0.000 0.726