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 1mhc_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSLRYFHT AVSRPGRGEP QYISVGYVDD VQFQRCDSIE EIPRMEPRAP DATA SEQUENCE WMEKERPEYW KELKLKVKNI AQSARANLRT LLRYYNQSEG GSHILQWMVS DATA SEQUENCE cEVGPDMRLL GAHYQAAYDG SDYITLNEDL SSWTAVDMVS QITKSRLESA DATA SEQUENCE GTAEYFRAYV EGEcLELLHR FLRNGKEILQ RADPPKAHVA HHPRPKGDVT DATA SEQUENCE LRcWALGFYP ADITLTWQKD EEDLTQDMEL VETRPSGDGT FQKWAAVVVP DATA SEQUENCE SGEEQRYTcY VHHEGLTEPL ALKWRS 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 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.739 174.900 -0.268 0.000 0.946 1 G CA 0.000 45.033 45.100 -0.112 0.000 0.502 2 S N -0.014 115.519 115.700 -0.278 0.000 2.862 2 S HA -0.076 4.395 4.470 0.002 0.000 0.843 2 S C -0.491 173.835 174.600 -0.457 0.000 0.808 2 S CA 0.362 58.426 58.200 -0.226 0.000 1.515 2 S CB -1.480 61.644 63.200 -0.128 0.000 1.082 2 S HN 1.124 nan 8.310 nan 0.000 0.447 3 H N 2.227 121.301 119.070 0.008 0.000 2.771 3 H HA 0.814 5.371 4.556 0.002 0.000 0.367 3 H C 0.016 175.367 175.328 0.039 0.000 1.172 3 H CA -0.380 55.682 56.048 0.024 0.000 1.186 3 H CB 1.920 31.682 29.762 0.000 0.000 1.790 3 H HN 0.647 nan 8.280 nan 0.000 0.556 4 S N 1.233 117.054 115.700 0.201 0.000 2.536 4 S HA 0.354 4.825 4.470 0.002 0.000 0.271 4 S C -1.805 172.932 174.600 0.228 0.000 1.134 4 S CA -0.754 57.555 58.200 0.181 0.000 0.897 4 S CB 1.328 64.623 63.200 0.158 0.000 1.094 4 S HN 0.392 nan 8.310 nan 0.000 0.473 5 L N 5.213 126.578 121.223 0.236 0.000 2.305 5 L HA 0.729 5.071 4.340 0.002 0.000 0.284 5 L C -0.698 176.361 176.870 0.314 0.000 1.013 5 L CA 0.025 55.047 54.840 0.304 0.000 0.819 5 L CB 0.919 43.145 42.059 0.277 0.000 1.227 5 L HN 0.789 nan 8.230 nan 0.000 0.417 6 R N 4.511 125.178 120.500 0.278 0.000 2.686 6 R HA 0.561 4.902 4.340 0.002 0.000 0.283 6 R C -1.702 174.606 176.300 0.014 0.000 0.978 6 R CA -0.765 55.442 56.100 0.178 0.000 0.897 6 R CB 1.944 32.336 30.300 0.154 0.000 1.192 6 R HN 0.465 nan 8.270 nan 0.000 0.457 7 Y N 1.152 121.414 120.300 -0.063 0.000 2.409 7 Y HA 0.468 5.019 4.550 0.002 0.000 0.343 7 Y C -0.680 174.945 175.900 -0.458 0.000 0.973 7 Y CA -0.815 57.215 58.100 -0.116 0.000 1.064 7 Y CB 1.665 40.119 38.460 -0.010 0.000 1.207 7 Y HN 0.400 nan 8.280 nan 0.000 0.452 8 F N 2.768 122.727 119.950 0.014 0.000 2.449 8 F HA 0.457 4.985 4.527 0.002 0.000 0.342 8 F C -0.041 175.618 175.800 -0.234 0.000 1.127 8 F CA -0.846 57.132 58.000 -0.037 0.000 0.975 8 F CB 1.004 39.998 39.000 -0.010 0.000 1.146 8 F HN 0.439 nan 8.300 nan 0.000 0.444 9 H N 1.468 120.305 119.070 -0.389 0.000 2.524 9 H HA 0.626 5.183 4.556 0.002 0.000 0.353 9 H C -0.891 174.098 175.328 -0.564 0.000 1.136 9 H CA -0.974 54.665 56.048 -0.682 0.000 1.193 9 H CB 2.358 31.186 29.762 -1.556 0.000 1.558 9 H HN 0.430 nan 8.280 nan 0.000 0.515 10 T N 1.627 116.035 114.554 -0.244 0.000 2.921 10 T HA 0.542 4.894 4.350 0.002 0.000 0.297 10 T C -0.509 174.256 174.700 0.109 0.000 1.013 10 T CA -0.757 61.326 62.100 -0.029 0.000 0.990 10 T CB 1.705 70.557 68.868 -0.028 0.000 1.023 10 T HN 0.729 nan 8.240 nan 0.000 0.447 11 A N 2.593 125.593 122.820 0.301 0.000 2.342 11 A HA 0.868 5.190 4.320 0.002 0.000 0.323 11 A C -0.740 176.986 177.584 0.237 0.000 1.125 11 A CA -0.673 51.576 52.037 0.355 0.000 0.785 11 A CB 1.168 20.458 19.000 0.483 0.000 1.221 11 A HN 0.678 nan 8.150 nan 0.000 0.463 12 V N 2.108 122.132 119.914 0.183 0.000 2.604 12 V HA 0.380 4.501 4.120 0.002 0.000 0.305 12 V C 1.214 177.387 176.094 0.132 0.000 1.043 12 V CA 0.335 62.715 62.300 0.133 0.000 0.888 12 V CB 1.978 33.853 31.823 0.086 0.000 0.995 12 V HN 1.203 nan 8.190 nan 0.000 0.429 13 S N 3.476 119.254 115.700 0.131 0.000 2.501 13 S HA 0.177 4.648 4.470 0.002 0.000 0.220 13 S C 0.753 175.403 174.600 0.084 0.000 0.997 13 S CA 0.058 58.331 58.200 0.122 0.000 0.919 13 S CB 0.143 63.445 63.200 0.169 0.000 0.778 13 S HN 0.626 nan 8.310 nan 0.000 0.523 14 R N 1.136 121.671 120.500 0.058 0.000 2.687 14 R HA 0.319 4.661 4.340 0.002 0.000 0.264 14 R C -2.596 173.719 176.300 0.026 0.000 1.715 14 R CA -1.147 54.975 56.100 0.036 0.000 1.633 14 R CB 0.279 30.589 30.300 0.018 0.000 1.353 14 R HN 0.247 nan 8.270 nan 0.000 0.653 15 P HA -0.069 nan 4.420 nan 0.000 0.214 15 P C 0.519 177.830 177.300 0.018 0.000 1.163 15 P CA 1.480 64.598 63.100 0.030 0.000 0.883 15 P CB 0.387 32.112 31.700 0.042 0.000 0.788 16 G N -1.832 106.979 108.800 0.018 0.000 2.384 16 G HA2 -0.074 3.887 3.960 0.002 0.000 0.668 16 G HA3 -0.074 3.887 3.960 0.002 0.000 0.668 16 G C -1.330 173.579 174.900 0.014 0.000 1.280 16 G CA -1.020 44.087 45.100 0.012 0.000 0.992 16 G HN 0.136 nan 8.290 nan 0.000 0.512 17 R N 0.195 120.701 120.500 0.011 0.000 2.221 17 R HA 0.500 4.842 4.340 0.002 0.000 0.327 17 R C 1.166 177.472 176.300 0.010 0.000 1.033 17 R CA 0.571 56.678 56.100 0.012 0.000 0.887 17 R CB 1.061 31.366 30.300 0.009 0.000 1.057 17 R HN 2.299 nan 8.270 nan 0.000 0.455 18 G N 2.272 111.080 108.800 0.013 0.000 2.136 18 G HA2 -0.263 3.699 3.960 0.002 0.000 0.242 18 G HA3 -0.263 3.699 3.960 0.002 0.000 0.242 18 G C -0.181 174.725 174.900 0.011 0.000 0.989 18 G CA -0.176 44.930 45.100 0.011 0.000 0.682 18 G HN 0.591 nan 8.290 nan 0.000 0.522 19 E N 0.389 120.598 120.200 0.015 0.000 2.222 19 E HA 0.433 4.784 4.350 0.002 0.000 0.267 19 E C -2.677 173.939 176.600 0.025 0.000 0.884 19 E CA -2.146 54.262 56.400 0.013 0.000 0.764 19 E CB 2.273 31.979 29.700 0.010 0.000 1.169 19 E HN 0.094 nan 8.360 nan 0.000 0.413 20 P HA -0.047 nan 4.420 nan 0.000 0.272 20 P C 0.011 177.349 177.300 0.064 0.000 1.223 20 P CA 0.105 63.232 63.100 0.045 0.000 0.784 20 P CB 0.487 32.198 31.700 0.019 0.000 0.923 21 Q N 0.874 120.739 119.800 0.107 0.000 2.282 21 Q HA 0.112 4.453 4.340 0.002 0.000 0.206 21 Q C -0.611 175.521 176.000 0.220 0.000 0.878 21 Q CA 0.317 56.200 55.803 0.134 0.000 0.944 21 Q CB 0.260 29.072 28.738 0.124 0.000 1.100 21 Q HN 0.503 nan 8.270 nan 0.000 0.509 22 Y N 0.489 120.839 120.300 0.083 0.000 2.479 22 Y HA 0.614 5.165 4.550 0.002 0.000 0.338 22 Y C -1.965 173.975 175.900 0.067 0.000 1.055 22 Y CA -1.607 56.554 58.100 0.101 0.000 1.023 22 Y CB 1.810 40.349 38.460 0.132 0.000 1.287 22 Y HN 0.125 nan 8.280 nan 0.000 0.447 23 I N 5.527 125.527 120.570 -0.950 0.000 2.710 23 I HA 0.672 4.843 4.170 0.002 0.000 0.290 23 I C -1.884 173.755 176.117 -0.797 0.000 1.318 23 I CA -0.170 60.692 61.300 -0.729 0.000 1.045 23 I CB 1.761 39.589 38.000 -0.287 0.000 1.307 23 I HN 0.773 nan 8.210 nan 0.000 0.424 24 S N 6.608 121.945 115.700 -0.604 0.000 2.546 24 S HA 0.872 5.343 4.470 0.002 0.000 0.274 24 S C -0.938 173.533 174.600 -0.214 0.000 1.121 24 S CA -0.549 57.400 58.200 -0.419 0.000 0.887 24 S CB 1.786 64.684 63.200 -0.503 0.000 1.094 24 S HN 1.012 nan 8.310 nan 0.000 0.474 25 V N -0.851 118.982 119.914 -0.135 0.000 2.823 25 V HA 1.027 5.148 4.120 0.002 0.000 0.312 25 V C 0.178 176.177 176.094 -0.159 0.000 1.072 25 V CA -0.379 61.832 62.300 -0.149 0.000 0.937 25 V CB 1.241 32.995 31.823 -0.114 0.000 1.013 25 V HN 1.346 nan 8.190 nan 0.000 0.430 26 G N 1.623 110.069 108.800 -0.589 0.000 2.482 26 G HA2 0.736 4.697 3.960 0.002 0.000 0.317 26 G HA3 0.736 4.697 3.960 0.002 0.000 0.317 26 G C -2.046 172.248 174.900 -1.009 0.000 1.241 26 G CA -0.701 43.787 45.100 -1.020 0.000 0.967 26 G HN 0.701 nan 8.290 nan 0.000 0.482 27 Y N -0.225 119.918 120.300 -0.261 0.000 2.553 27 Y HA 0.532 5.083 4.550 0.002 0.000 0.347 27 Y C -0.318 175.871 175.900 0.481 0.000 1.019 27 Y CA -0.784 57.434 58.100 0.196 0.000 1.032 27 Y CB 3.027 41.624 38.460 0.227 0.000 1.284 27 Y HN 0.382 nan 8.280 nan 0.000 0.466 28 V N 3.896 124.230 119.914 0.701 0.000 2.349 28 V HA 0.315 4.436 4.120 0.002 0.000 0.284 28 V C -0.435 175.924 176.094 0.441 0.000 1.014 28 V CA -0.734 61.859 62.300 0.488 0.000 0.826 28 V CB 0.617 32.628 31.823 0.313 0.000 1.009 28 V HN 0.991 nan 8.190 nan 0.000 0.431 29 D N 3.290 123.910 120.400 0.366 0.000 3.955 29 D HA -0.221 4.421 4.640 0.002 0.000 0.142 29 D C 0.558 177.058 176.300 0.334 0.000 0.877 29 D CA 1.682 55.865 54.000 0.306 0.000 1.100 29 D CB -0.360 40.645 40.800 0.341 0.000 0.533 29 D HN 0.649 nan 8.370 nan 0.000 0.546 30 D N 0.488 121.130 120.400 0.403 0.000 2.358 30 D HA 0.236 4.878 4.640 0.002 0.000 0.224 30 D C -0.261 176.441 176.300 0.670 0.000 1.123 30 D CA 0.230 54.493 54.000 0.437 0.000 0.833 30 D CB 0.491 41.474 40.800 0.305 0.000 0.946 30 D HN -0.026 nan 8.370 nan 0.000 0.505 31 V N 1.292 121.606 119.914 0.667 0.000 2.448 31 V HA 0.174 4.296 4.120 0.002 0.000 0.295 31 V C 0.239 176.585 176.094 0.419 0.000 1.025 31 V CA -0.914 61.709 62.300 0.538 0.000 0.859 31 V CB 2.393 34.524 31.823 0.514 0.000 0.988 31 V HN -0.056 nan 8.190 nan 0.000 0.431 32 Q N 2.755 122.561 119.800 0.010 0.000 2.286 32 Q HA 0.278 4.619 4.340 0.002 0.000 0.257 32 Q C 0.227 176.096 176.000 -0.218 0.000 0.941 32 Q CA -0.192 55.277 55.803 -0.556 0.000 0.912 32 Q CB 0.894 29.182 28.738 -0.751 0.000 1.192 32 Q HN 0.831 nan 8.270 nan 0.000 0.410 33 F N 1.462 121.242 119.950 -0.284 0.000 2.653 33 F HA 0.253 4.782 4.527 0.003 0.000 0.288 33 F C 0.252 175.899 175.800 -0.256 0.000 1.121 33 F CA -0.388 57.409 58.000 -0.339 0.000 1.384 33 F CB 0.444 39.301 39.000 -0.237 0.000 1.115 33 F HN 0.533 nan 8.300 nan 0.000 0.599 34 Q N 0.871 120.483 119.800 -0.313 0.000 2.685 34 Q HA 0.458 4.800 4.340 0.002 0.000 0.301 34 Q C -1.555 174.348 176.000 -0.162 0.000 0.924 34 Q CA -1.165 54.596 55.803 -0.070 0.000 0.755 34 Q CB 2.168 31.036 28.738 0.217 0.000 1.470 34 Q HN 0.333 nan 8.270 nan 0.000 0.434 35 R N 0.650 121.139 120.500 -0.017 0.000 2.564 35 R HA 0.681 5.022 4.340 0.002 0.000 0.284 35 R C -1.895 174.433 176.300 0.045 0.000 1.031 35 R CA -0.326 55.749 56.100 -0.042 0.000 0.904 35 R CB 2.057 32.320 30.300 -0.062 0.000 1.199 35 R HN 0.858 nan 8.270 nan 0.000 0.443 36 C N 2.507 121.821 119.300 0.023 0.000 2.563 36 C HA 0.643 5.104 4.460 0.002 0.000 0.314 36 C C -0.685 174.314 174.990 0.016 0.000 1.199 36 C CA -0.606 58.469 59.018 0.096 0.000 1.564 36 C CB 1.707 29.567 27.740 0.200 0.000 2.173 36 C HN 0.812 nan 8.230 nan 0.000 0.485 37 D N -0.126 120.331 120.400 0.095 0.000 2.714 37 D HA 0.708 5.349 4.640 0.002 0.000 0.278 37 D C -0.998 175.433 176.300 0.218 0.000 1.102 37 D CA -0.135 53.917 54.000 0.086 0.000 1.108 37 D CB 2.023 42.856 40.800 0.055 0.000 1.444 37 D HN 0.502 nan 8.370 nan 0.000 0.568 38 S N 0.459 116.273 115.700 0.189 0.000 2.325 38 S HA 0.366 4.837 4.470 0.002 0.000 0.228 38 S C -1.651 173.027 174.600 0.129 0.000 0.942 38 S CA -0.543 57.769 58.200 0.187 0.000 1.070 38 S CB -0.373 62.982 63.200 0.258 0.000 1.232 38 S HN 0.300 nan 8.310 nan 0.000 0.405 39 I N 3.985 124.608 120.570 0.088 0.000 2.328 39 I HA 0.421 4.592 4.170 0.002 0.000 0.287 39 I C 0.465 176.616 176.117 0.057 0.000 1.012 39 I CA -0.365 60.974 61.300 0.064 0.000 1.195 39 I CB 1.067 39.094 38.000 0.045 0.000 1.350 39 I HN 0.692 nan 8.210 nan 0.000 0.464 40 E N 4.874 125.108 120.200 0.056 0.000 2.971 40 E HA -0.249 4.102 4.350 0.002 0.000 0.278 40 E C 0.117 176.744 176.600 0.046 0.000 1.009 40 E CA 1.044 57.471 56.400 0.046 0.000 0.862 40 E CB -1.110 28.611 29.700 0.035 0.000 1.436 40 E HN 0.932 nan 8.360 nan 0.000 0.434 41 E N -2.172 118.063 120.200 0.058 0.000 4.157 41 E HA -0.205 4.146 4.350 0.002 0.000 0.351 41 E C -0.093 176.540 176.600 0.054 0.000 0.691 41 E CA 0.967 57.399 56.400 0.054 0.000 1.380 41 E CB -1.216 28.507 29.700 0.038 0.000 1.727 41 E HN 0.365 nan 8.360 nan 0.000 0.402 42 I N 2.974 123.579 120.570 0.059 0.000 2.337 42 I HA 0.239 4.410 4.170 0.002 0.000 0.285 42 I C -1.999 174.162 176.117 0.074 0.000 1.041 42 I CA -2.029 59.306 61.300 0.057 0.000 1.199 42 I CB 0.643 38.670 38.000 0.045 0.000 1.370 42 I HN -0.201 nan 8.210 nan 0.000 0.470 43 P HA 0.179 nan 4.420 nan 0.000 0.268 43 P C -0.807 176.553 177.300 0.100 0.000 1.205 43 P CA -0.178 62.989 63.100 0.112 0.000 0.771 43 P CB 0.864 32.632 31.700 0.113 0.000 0.858 44 R N 2.405 122.972 120.500 0.112 0.000 2.725 44 R HA 0.687 5.029 4.340 0.002 0.000 0.277 44 R C -0.321 176.054 176.300 0.126 0.000 0.987 44 R CA -0.880 55.275 56.100 0.090 0.000 0.901 44 R CB 2.078 32.413 30.300 0.058 0.000 1.207 44 R HN 0.523 nan 8.270 nan 0.000 0.463 45 M N 1.352 121.029 119.600 0.128 0.000 2.386 45 M HA 0.415 4.896 4.480 0.002 0.000 0.293 45 M C -1.024 175.344 176.300 0.114 0.000 1.120 45 M CA -0.483 54.947 55.300 0.217 0.000 0.909 45 M CB 3.212 36.065 32.600 0.422 0.000 1.661 45 M HN 0.335 nan 8.290 nan 0.000 0.452 46 E N 2.378 122.666 120.200 0.145 0.000 2.308 46 E HA 0.494 4.845 4.350 0.002 0.000 0.275 46 E C -2.727 173.939 176.600 0.111 0.000 0.890 46 E CA -1.854 54.566 56.400 0.033 0.000 0.754 46 E CB 3.042 32.734 29.700 -0.012 0.000 1.207 46 E HN 0.245 nan 8.360 nan 0.000 0.426 47 P HA 0.294 nan 4.420 nan 0.000 0.281 47 P C -0.055 177.212 177.300 -0.055 0.000 1.249 47 P CA -0.483 62.675 63.100 0.097 0.000 0.810 47 P CB 0.894 32.603 31.700 0.014 0.000 1.008 48 R N 0.426 120.847 120.500 -0.130 0.000 2.519 48 R HA 0.525 4.867 4.340 0.002 0.000 0.375 48 R C -0.422 175.700 176.300 -0.296 0.000 0.926 48 R CA -0.080 55.906 56.100 -0.189 0.000 1.166 48 R CB 0.932 31.118 30.300 -0.190 0.000 1.626 48 R HN 0.507 nan 8.270 nan 0.000 0.529 49 A N 0.857 123.404 122.820 -0.455 0.000 2.515 49 A HA 0.610 4.931 4.320 0.002 0.000 0.298 49 A C -2.303 174.849 177.584 -0.720 0.000 1.059 49 A CA -1.222 50.357 52.037 -0.762 0.000 0.698 49 A CB 1.934 20.009 19.000 -1.542 0.000 1.289 49 A HN -0.201 nan 8.150 nan 0.000 0.404 50 P HA -0.199 nan 4.420 nan 0.000 0.214 50 P C 1.212 178.402 177.300 -0.184 0.000 1.169 50 P CA 2.294 65.254 63.100 -0.233 0.000 0.908 50 P CB -0.199 31.461 31.700 -0.067 0.000 0.791 51 W N -1.745 119.510 121.300 -0.074 0.000 2.596 51 W HA -0.078 4.584 4.660 0.002 0.000 0.255 51 W C 1.216 177.677 176.519 -0.097 0.000 1.232 51 W CA 0.718 58.013 57.345 -0.083 0.000 1.230 51 W CB -1.645 27.748 29.460 -0.111 0.000 1.141 51 W HN -0.119 nan 8.180 nan 0.000 0.628 52 M N 0.849 120.245 119.600 -0.339 0.000 2.447 52 M HA -0.020 4.461 4.480 0.002 0.000 0.264 52 M C 1.967 178.323 176.300 0.092 0.000 1.095 52 M CA 1.090 56.305 55.300 -0.141 0.000 1.125 52 M CB -1.272 31.247 32.600 -0.135 0.000 1.389 52 M HN 0.372 nan 8.290 nan 0.000 0.459 53 E N 1.014 121.232 120.200 0.030 0.000 2.338 53 E HA -0.120 4.231 4.350 0.002 0.000 0.197 53 E C 0.904 177.561 176.600 0.094 0.000 1.007 53 E CA 0.726 57.160 56.400 0.056 0.000 0.849 53 E CB 0.275 29.979 29.700 0.006 0.000 0.774 53 E HN 0.397 nan 8.360 nan 0.000 0.506 54 K N 0.661 121.123 120.400 0.104 0.000 2.446 54 K HA 0.090 4.411 4.320 0.002 0.000 0.203 54 K C -0.255 176.418 176.600 0.121 0.000 1.027 54 K CA -0.047 56.305 56.287 0.108 0.000 1.166 54 K CB 0.582 33.145 32.500 0.106 0.000 0.869 54 K HN -0.090 nan 8.250 nan 0.000 0.504 55 E N 2.163 122.455 120.200 0.152 0.000 2.081 55 E HA 0.109 4.461 4.350 0.002 0.000 0.281 55 E C -0.615 176.130 176.600 0.243 0.000 0.986 55 E CA -0.301 56.173 56.400 0.123 0.000 0.796 55 E CB 0.432 30.100 29.700 -0.053 0.000 1.085 55 E HN 0.015 nan 8.360 nan 0.000 0.398 56 R N 5.356 125.965 120.500 0.183 0.000 2.623 56 R HA 0.022 4.364 4.340 0.002 0.000 0.271 56 R C -1.353 175.126 176.300 0.298 0.000 1.043 56 R CA -0.921 55.301 56.100 0.205 0.000 1.083 56 R CB 0.184 30.568 30.300 0.140 0.000 0.974 56 R HN 0.507 nan 8.270 nan 0.000 0.436 57 P HA -0.257 nan 4.420 nan 0.000 0.222 57 P C 0.674 178.148 177.300 0.290 0.000 1.139 57 P CA 1.379 64.695 63.100 0.359 0.000 0.790 57 P CB 0.133 31.966 31.700 0.221 0.000 0.757 58 E N -1.254 119.075 120.200 0.214 0.000 2.418 58 E HA -0.178 4.174 4.350 0.002 0.000 0.197 58 E C 1.767 178.449 176.600 0.137 0.000 1.026 58 E CA 0.167 56.657 56.400 0.150 0.000 0.862 58 E CB -0.298 29.471 29.700 0.114 0.000 0.799 58 E HN 0.255 nan 8.360 nan 0.000 0.518 59 Y N -0.649 119.669 120.300 0.030 0.000 2.201 59 Y HA -0.124 4.428 4.550 0.002 0.000 0.292 59 Y C 1.385 177.205 175.900 -0.134 0.000 1.119 59 Y CA 1.630 59.657 58.100 -0.122 0.000 1.127 59 Y CB -0.448 37.826 38.460 -0.311 0.000 1.019 59 Y HN 0.044 nan 8.280 nan 0.000 0.514 60 W N 0.809 122.227 121.300 0.196 0.000 2.465 60 W HA -0.043 4.619 4.660 0.002 0.000 0.268 60 W C 2.261 178.797 176.519 0.028 0.000 1.242 60 W CA 1.062 58.470 57.345 0.104 0.000 1.248 60 W CB -0.169 29.403 29.460 0.186 0.000 1.118 60 W HN -0.029 nan 8.180 nan 0.000 0.587 61 K N 0.474 121.005 120.400 0.217 0.000 2.031 61 K HA -0.124 4.198 4.320 0.002 0.000 0.205 61 K C 1.957 178.593 176.600 0.059 0.000 1.049 61 K CA 1.251 57.618 56.287 0.134 0.000 0.939 61 K CB -0.179 32.393 32.500 0.120 0.000 0.717 61 K HN -0.033 nan 8.250 nan 0.000 0.438 62 E N 0.085 120.283 120.200 -0.004 0.000 2.152 62 E HA -0.142 4.209 4.350 0.002 0.000 0.192 62 E C 1.906 178.471 176.600 -0.058 0.000 0.983 62 E CA 0.570 56.950 56.400 -0.034 0.000 0.818 62 E CB 0.048 29.717 29.700 -0.053 0.000 0.758 62 E HN 0.111 nan 8.360 nan 0.000 0.467 63 L N 1.941 123.080 121.223 -0.141 0.000 1.994 63 L HA -0.203 4.138 4.340 0.002 0.000 0.208 63 L C 2.434 179.328 176.870 0.040 0.000 1.071 63 L CA 1.916 56.696 54.840 -0.100 0.000 0.745 63 L CB -0.439 41.495 42.059 -0.209 0.000 0.892 63 L HN -0.061 nan 8.230 nan 0.000 0.431 64 K N -0.774 119.678 120.400 0.088 0.000 2.113 64 K HA -0.223 4.098 4.320 0.002 0.000 0.208 64 K C 2.084 178.727 176.600 0.072 0.000 1.047 64 K CA 1.881 58.233 56.287 0.108 0.000 0.928 64 K CB -0.260 32.311 32.500 0.119 0.000 0.716 64 K HN 0.410 nan 8.250 nan 0.000 0.446 65 L N 0.424 121.677 121.223 0.049 0.000 2.109 65 L HA -0.143 4.198 4.340 0.002 0.000 0.207 65 L C 2.435 179.321 176.870 0.026 0.000 1.086 65 L CA 1.273 56.133 54.840 0.034 0.000 0.760 65 L CB -0.202 41.872 42.059 0.026 0.000 0.910 65 L HN 0.158 nan 8.230 nan 0.000 0.437 66 K N -0.567 119.851 120.400 0.031 0.000 2.057 66 K HA -0.134 4.188 4.320 0.002 0.000 0.207 66 K C 1.985 178.606 176.600 0.035 0.000 1.049 66 K CA 1.175 57.483 56.287 0.035 0.000 0.931 66 K CB -0.118 32.411 32.500 0.048 0.000 0.714 66 K HN 0.073 nan 8.250 nan 0.000 0.440 67 V N 1.680 121.635 119.914 0.068 0.000 2.343 67 V HA -0.259 3.863 4.120 0.002 0.000 0.247 67 V C 2.295 178.383 176.094 -0.011 0.000 1.051 67 V CA 1.641 63.987 62.300 0.077 0.000 1.036 67 V CB -0.382 31.555 31.823 0.190 0.000 0.654 67 V HN 0.314 nan 8.190 nan 0.000 0.451 68 K N 0.261 120.673 120.400 0.019 0.000 2.026 68 K HA -0.222 4.099 4.320 0.002 0.000 0.208 68 K C 2.000 178.579 176.600 -0.035 0.000 1.048 68 K CA 2.129 58.419 56.287 0.004 0.000 0.929 68 K CB -0.240 32.272 32.500 0.021 0.000 0.713 68 K HN 0.579 nan 8.250 nan 0.000 0.439 69 N N 0.409 119.089 118.700 -0.034 0.000 2.025 69 N HA -0.154 4.588 4.740 0.002 0.000 0.194 69 N C 1.911 177.370 175.510 -0.084 0.000 1.044 69 N CA 1.721 54.743 53.050 -0.048 0.000 0.851 69 N CB -0.114 38.354 38.487 -0.032 0.000 1.036 69 N HN 0.128 nan 8.380 nan 0.000 0.422 70 I N 0.779 121.282 120.570 -0.112 0.000 2.286 70 I HA -0.227 3.945 4.170 0.002 0.000 0.248 70 I C 2.300 178.255 176.117 -0.271 0.000 1.115 70 I CA 0.721 61.927 61.300 -0.156 0.000 1.392 70 I CB -0.344 37.582 38.000 -0.124 0.000 1.065 70 I HN 0.195 nan 8.210 nan 0.000 0.418 71 A N -0.113 122.490 122.820 -0.361 0.000 2.015 71 A HA -0.238 4.084 4.320 0.002 0.000 0.219 71 A C 2.277 179.816 177.584 -0.076 0.000 1.163 71 A CA 1.519 53.405 52.037 -0.251 0.000 0.646 71 A CB -0.454 18.479 19.000 -0.112 0.000 0.806 71 A HN 0.477 nan 8.150 nan 0.000 0.448 72 Q N -0.527 119.228 119.800 -0.076 0.000 2.163 72 Q HA -0.053 4.289 4.340 0.002 0.000 0.198 72 Q C 2.188 178.152 176.000 -0.060 0.000 0.954 72 Q CA 1.374 57.148 55.803 -0.048 0.000 0.851 72 Q CB 0.049 28.761 28.738 -0.044 0.000 0.928 72 Q HN 0.636 nan 8.270 nan 0.000 0.459 73 S N 0.609 116.257 115.700 -0.087 0.000 2.345 73 S HA -0.129 4.343 4.470 0.002 0.000 0.220 73 S C 2.061 176.594 174.600 -0.112 0.000 1.031 73 S CA 0.895 59.026 58.200 -0.114 0.000 0.996 73 S CB -0.534 62.577 63.200 -0.149 0.000 0.882 73 S HN 0.549 nan 8.310 nan 0.000 0.445 74 A N 1.994 124.766 122.820 -0.079 0.000 1.903 74 A HA -0.227 4.094 4.320 0.002 0.000 0.219 74 A C 2.123 179.719 177.584 0.020 0.000 1.191 74 A CA 2.018 54.052 52.037 -0.005 0.000 0.638 74 A CB -0.639 18.488 19.000 0.212 0.000 0.823 74 A HN 0.432 nan 8.150 nan 0.000 0.451 75 R N -0.890 119.625 120.500 0.026 0.000 2.148 75 R HA 0.012 4.353 4.340 0.002 0.000 0.223 75 R C 2.231 178.521 176.300 -0.018 0.000 1.088 75 R CA 1.081 57.197 56.100 0.028 0.000 0.985 75 R CB -0.282 30.039 30.300 0.034 0.000 0.880 75 R HN 0.509 nan 8.270 nan 0.000 0.451 76 A N 0.791 123.580 122.820 -0.053 0.000 1.874 76 A HA -0.092 4.230 4.320 0.002 0.000 0.214 76 A C 1.694 179.206 177.584 -0.120 0.000 1.189 76 A CA 1.170 53.156 52.037 -0.085 0.000 0.615 76 A CB -0.471 18.471 19.000 -0.096 0.000 0.830 76 A HN 0.387 nan 8.150 nan 0.000 0.443 77 N N 0.094 118.711 118.700 -0.138 0.000 2.166 77 N HA -0.120 4.621 4.740 0.002 0.000 0.186 77 N C 1.542 176.941 175.510 -0.185 0.000 1.019 77 N CA 1.100 54.037 53.050 -0.188 0.000 0.856 77 N CB -0.213 38.138 38.487 -0.228 0.000 0.993 77 N HN 0.219 nan 8.380 nan 0.000 0.426 78 L N 1.991 123.155 121.223 -0.098 0.000 2.012 78 L HA -0.139 4.202 4.340 0.002 0.000 0.210 78 L C 2.382 179.206 176.870 -0.078 0.000 1.073 78 L CA 1.494 56.309 54.840 -0.041 0.000 0.748 78 L CB -1.084 41.018 42.059 0.072 0.000 0.891 78 L HN 0.153 nan 8.230 nan 0.000 0.431 79 R N -1.350 119.104 120.500 -0.077 0.000 2.081 79 R HA -0.130 4.212 4.340 0.002 0.000 0.235 79 R C 2.085 178.281 176.300 -0.173 0.000 1.131 79 R CA 1.788 57.834 56.100 -0.091 0.000 0.960 79 R CB -0.498 29.756 30.300 -0.078 0.000 0.856 79 R HN 0.385 nan 8.270 nan 0.000 0.436 80 T N 1.779 116.190 114.554 -0.240 0.000 2.708 80 T HA -0.108 4.243 4.350 0.002 0.000 0.266 80 T C 1.940 176.383 174.700 -0.429 0.000 1.037 80 T CA 0.980 62.842 62.100 -0.397 0.000 1.146 80 T CB -0.194 68.443 68.868 -0.385 0.000 0.865 80 T HN 0.120 nan 8.240 nan 0.000 0.435 81 L N 0.273 121.297 121.223 -0.331 0.000 2.012 81 L HA -0.101 4.240 4.340 0.002 0.000 0.210 81 L C 2.461 179.239 176.870 -0.154 0.000 1.073 81 L CA 0.935 55.581 54.840 -0.324 0.000 0.748 81 L CB -0.457 41.187 42.059 -0.692 0.000 0.891 81 L HN 0.218 nan 8.230 nan 0.000 0.431 82 L N -0.027 121.109 121.223 -0.145 0.000 2.079 82 L HA -0.253 4.088 4.340 0.002 0.000 0.210 82 L C 2.709 179.570 176.870 -0.015 0.000 1.081 82 L CA 1.760 56.568 54.840 -0.053 0.000 0.752 82 L CB -0.538 41.487 42.059 -0.056 0.000 0.896 82 L HN 0.153 nan 8.230 nan 0.000 0.433 83 R N -2.329 118.113 120.500 -0.095 0.000 2.090 83 R HA -0.174 4.168 4.340 0.002 0.000 0.228 83 R C 2.150 178.470 176.300 0.033 0.000 1.110 83 R CA 1.184 57.238 56.100 -0.078 0.000 0.973 83 R CB -0.294 29.886 30.300 -0.199 0.000 0.869 83 R HN 0.338 nan 8.270 nan 0.000 0.440 84 Y N -0.685 119.550 120.300 -0.108 0.000 2.373 84 Y HA -0.122 4.429 4.550 0.003 0.000 0.293 84 Y C 1.152 176.916 175.900 -0.227 0.000 1.129 84 Y CA 0.581 58.566 58.100 -0.191 0.000 1.226 84 Y CB -0.300 37.994 38.460 -0.278 0.000 1.000 84 Y HN 0.088 nan 8.280 nan 0.000 0.549 85 Y N -0.001 120.371 120.300 0.120 0.000 2.461 85 Y HA 0.104 4.655 4.550 0.002 0.000 0.277 85 Y C 1.134 177.077 175.900 0.073 0.000 1.182 85 Y CA -0.269 57.889 58.100 0.096 0.000 1.276 85 Y CB -0.445 38.086 38.460 0.119 0.000 1.087 85 Y HN 0.076 nan 8.280 nan 0.000 0.519 86 N N 1.191 119.993 118.700 0.170 0.000 2.708 86 N HA -0.250 4.491 4.740 0.002 0.000 0.249 86 N C -0.742 174.835 175.510 0.112 0.000 1.097 86 N CA 0.710 53.830 53.050 0.116 0.000 0.710 86 N CB -0.948 37.596 38.487 0.094 0.000 1.032 86 N HN 0.484 nan 8.380 nan 0.000 0.551 87 Q N -0.095 119.777 119.800 0.121 0.000 2.340 87 Q HA 0.287 4.628 4.340 0.002 0.000 0.249 87 Q C 0.530 176.586 176.000 0.093 0.000 0.957 87 Q CA 0.019 55.885 55.803 0.105 0.000 0.882 87 Q CB 0.690 29.468 28.738 0.067 0.000 1.235 87 Q HN 0.519 nan 8.270 nan 0.000 0.439 88 S N 1.233 116.996 115.700 0.106 0.000 2.560 88 S HA -0.003 4.469 4.470 0.002 0.000 0.284 88 S C 0.840 175.504 174.600 0.106 0.000 1.327 88 S CA -0.648 57.606 58.200 0.090 0.000 1.055 88 S CB 0.952 64.198 63.200 0.077 0.000 0.868 88 S HN 0.596 nan 8.310 nan 0.000 0.506 89 E N 2.472 122.717 120.200 0.075 0.000 2.267 89 E HA -0.104 4.247 4.350 0.002 0.000 0.197 89 E C 1.534 178.183 176.600 0.082 0.000 0.998 89 E CA 1.226 57.669 56.400 0.072 0.000 0.830 89 E CB -0.588 29.139 29.700 0.044 0.000 0.751 89 E HN 0.924 nan 8.360 nan 0.000 0.491 90 G N 0.452 109.295 108.800 0.072 0.000 3.591 90 G HA2 0.304 4.266 3.960 0.002 0.000 0.282 90 G HA3 0.304 4.266 3.960 0.002 0.000 0.282 90 G C 0.420 175.346 174.900 0.043 0.000 1.238 90 G CA 0.223 45.355 45.100 0.053 0.000 0.993 90 G HN 0.167 nan 8.290 nan 0.000 0.542 91 G N -0.602 108.244 108.800 0.078 0.000 2.488 91 G HA2 0.431 4.392 3.960 0.002 0.000 0.318 91 G HA3 0.431 4.392 3.960 0.002 0.000 0.318 91 G C -0.440 174.354 174.900 -0.176 0.000 1.188 91 G CA -0.367 44.699 45.100 -0.056 0.000 0.944 91 G HN 0.126 nan 8.290 nan 0.000 0.495 92 S N 0.240 115.722 115.700 -0.363 0.000 2.434 92 S HA 0.402 4.874 4.470 0.002 0.000 0.318 92 S C -0.569 173.755 174.600 -0.460 0.000 1.062 92 S CA -0.722 57.318 58.200 -0.267 0.000 1.116 92 S CB -0.457 62.647 63.200 -0.161 0.000 0.977 92 S HN 0.513 nan 8.310 nan 0.000 0.480 93 H N 3.387 122.460 119.070 0.005 0.000 2.529 93 H HA 0.520 5.077 4.556 0.002 0.000 0.348 93 H C -0.735 174.608 175.328 0.025 0.000 1.152 93 H CA -0.599 55.428 56.048 -0.035 0.000 1.202 93 H CB 1.477 31.259 29.762 0.034 0.000 1.562 93 H HN 0.386 nan 8.280 nan 0.000 0.515 94 I N 2.335 122.958 120.570 0.088 0.000 2.530 94 I HA 0.169 4.340 4.170 0.002 0.000 0.297 94 I C -0.671 175.577 176.117 0.220 0.000 1.011 94 I CA -0.556 60.821 61.300 0.128 0.000 1.107 94 I CB 1.949 39.983 38.000 0.057 0.000 1.285 94 I HN 0.274 nan 8.210 nan 0.000 0.436 95 L N 5.858 127.260 121.223 0.298 0.000 2.385 95 L HA 0.655 4.996 4.340 0.002 0.000 0.273 95 L C -1.159 175.962 176.870 0.417 0.000 0.990 95 L CA 0.077 55.134 54.840 0.361 0.000 0.821 95 L CB 1.551 43.800 42.059 0.317 0.000 1.279 95 L HN 0.653 nan 8.230 nan 0.000 0.412 96 Q N 4.180 124.221 119.800 0.402 0.000 2.397 96 Q HA 0.705 5.046 4.340 0.002 0.000 0.275 96 Q C -1.939 174.355 176.000 0.491 0.000 1.090 96 Q CA -0.465 55.559 55.803 0.368 0.000 0.809 96 Q CB 2.539 31.399 28.738 0.203 0.000 1.362 96 Q HN 0.722 nan 8.270 nan 0.000 0.431 97 W N 0.979 122.311 121.300 0.053 0.000 3.217 97 W HA 0.760 5.420 4.660 0.001 0.000 0.323 97 W C -1.832 174.646 176.519 -0.069 0.000 1.216 97 W CA -0.892 56.388 57.345 -0.109 0.000 1.194 97 W CB 1.118 30.416 29.460 -0.271 0.000 1.397 97 W HN 0.383 nan 8.180 nan 0.000 0.537 98 M N 3.244 122.792 119.600 -0.086 0.000 2.465 98 M HA 0.671 5.152 4.480 0.002 0.000 0.316 98 M C -1.227 175.003 176.300 -0.117 0.000 1.121 98 M CA -1.222 53.969 55.300 -0.181 0.000 0.934 98 M CB 2.254 34.709 32.600 -0.243 0.000 1.692 98 M HN 0.291 nan 8.290 nan 0.000 0.444 99 V N 1.646 121.606 119.914 0.077 0.000 2.577 99 V HA 0.776 4.897 4.120 0.002 0.000 0.303 99 V C -0.573 175.782 176.094 0.435 0.000 1.042 99 V CA -0.482 62.025 62.300 0.345 0.000 0.872 99 V CB 1.927 34.060 31.823 0.517 0.000 0.998 99 V HN 1.041 nan 8.190 nan 0.000 0.423 100 S N 2.911 118.918 115.700 0.512 0.000 2.638 100 S HA 0.900 5.371 4.470 0.002 0.000 0.274 100 S C -0.735 174.129 174.600 0.440 0.000 1.157 100 S CA -0.559 57.910 58.200 0.449 0.000 0.826 100 S CB 2.065 65.451 63.200 0.310 0.000 1.139 100 S HN 1.773 nan 8.310 nan 0.000 0.474 101 c N -0.013 118.783 118.600 0.326 0.000 3.090 101 c HA 0.956 5.527 4.570 0.002 0.000 0.347 101 c C -1.422 172.769 174.090 0.167 0.000 1.147 101 c CA -0.575 55.880 56.329 0.210 0.000 1.305 101 c CB 1.161 43.748 42.510 0.128 0.000 1.692 101 c HN 1.148 nan 8.230 nan 0.000 0.506 102 E N 1.869 122.141 120.200 0.120 0.000 2.393 102 E HA 0.755 5.106 4.350 0.002 0.000 0.273 102 E C -0.834 175.792 176.600 0.044 0.000 0.918 102 E CA -0.602 55.855 56.400 0.095 0.000 0.773 102 E CB 1.698 31.468 29.700 0.118 0.000 1.275 102 E HN 1.753 nan 8.360 nan 0.000 0.451 103 V N -2.367 117.563 119.914 0.026 0.000 2.914 103 V HA 0.895 5.017 4.120 0.002 0.000 0.314 103 V C 0.450 176.558 176.094 0.024 0.000 1.084 103 V CA -0.281 62.018 62.300 -0.000 0.000 0.963 103 V CB 1.468 33.245 31.823 -0.077 0.000 1.025 103 V HN 0.832 nan 8.190 nan 0.000 0.432 104 G N 1.488 110.300 108.800 0.020 0.000 2.588 104 G HA2 0.499 4.461 3.960 0.002 0.000 0.278 104 G HA3 0.499 4.461 3.960 0.002 0.000 0.278 104 G C -1.176 173.748 174.900 0.039 0.000 1.307 104 G CA -0.689 44.424 45.100 0.021 0.000 1.016 104 G HN 0.707 nan 8.290 nan 0.000 0.503 105 P HA -0.073 nan 4.420 nan 0.000 0.222 105 P C 0.626 177.959 177.300 0.055 0.000 1.147 105 P CA 1.280 64.410 63.100 0.050 0.000 0.790 105 P CB 0.133 31.847 31.700 0.023 0.000 0.780 106 D N -0.856 119.568 120.400 0.040 0.000 2.336 106 D HA -0.007 4.634 4.640 0.002 0.000 0.228 106 D C 0.806 177.136 176.300 0.050 0.000 1.120 106 D CA -0.169 53.855 54.000 0.039 0.000 0.839 106 D CB -0.572 40.245 40.800 0.028 0.000 0.932 106 D HN -0.064 nan 8.370 nan 0.000 0.509 107 M N -0.724 118.908 119.600 0.053 0.000 2.811 107 M HA -0.257 4.224 4.480 0.002 0.000 0.183 107 M C -0.222 176.118 176.300 0.067 0.000 0.618 107 M CA 0.787 56.120 55.300 0.055 0.000 0.633 107 M CB -2.367 30.316 32.600 0.138 0.000 2.305 107 M HN 0.271 nan 8.290 nan 0.000 0.472 108 R N -0.032 120.495 120.500 0.045 0.000 2.549 108 R HA 0.617 4.958 4.340 0.002 0.000 0.267 108 R C 0.224 176.537 176.300 0.022 0.000 1.045 108 R CA -1.134 54.990 56.100 0.040 0.000 1.115 108 R CB 0.894 31.209 30.300 0.026 0.000 1.121 108 R HN 0.104 nan 8.270 nan 0.000 0.543 109 L N 2.285 123.519 121.223 0.018 0.000 2.418 109 L HA 0.015 4.356 4.340 0.002 0.000 0.274 109 L C 0.626 177.498 176.870 0.004 0.000 1.135 109 L CA 0.729 55.572 54.840 0.005 0.000 0.870 109 L CB 0.338 42.395 42.059 -0.003 0.000 1.154 109 L HN 0.646 nan 8.230 nan 0.000 0.462 110 L N 4.019 125.247 121.223 0.008 0.000 2.200 110 L HA 0.405 4.747 4.340 0.002 0.000 0.200 110 L C 0.987 177.857 176.870 0.000 0.000 1.072 110 L CA 0.788 55.634 54.840 0.011 0.000 0.787 110 L CB 0.135 42.209 42.059 0.025 0.000 0.957 110 L HN 0.840 nan 8.230 nan 0.000 0.459 111 G N -1.528 107.270 108.800 -0.003 0.000 2.340 111 G HA2 0.559 4.520 3.960 0.002 0.000 0.299 111 G HA3 0.559 4.520 3.960 0.002 0.000 0.299 111 G C -2.144 172.730 174.900 -0.043 0.000 1.291 111 G CA 0.083 45.156 45.100 -0.045 0.000 0.841 111 G HN 0.240 nan 8.290 nan 0.000 0.500 112 A N -0.547 122.195 122.820 -0.131 0.000 2.604 112 A HA 0.872 5.193 4.320 0.002 0.000 0.295 112 A C -1.433 176.063 177.584 -0.146 0.000 1.067 112 A CA -0.651 51.388 52.037 0.004 0.000 0.683 112 A CB 1.468 20.548 19.000 0.133 0.000 1.281 112 A HN 0.938 nan 8.150 nan 0.000 0.407 113 H N -0.448 118.837 119.070 0.358 0.000 2.690 113 H HA 0.603 5.161 4.556 0.002 0.000 0.368 113 H C -2.048 173.425 175.328 0.242 0.000 1.150 113 H CA -0.192 56.007 56.048 0.252 0.000 1.174 113 H CB 2.214 32.061 29.762 0.142 0.000 1.684 113 H HN 0.699 nan 8.280 nan 0.000 0.538 114 Y N 2.338 122.677 120.300 0.064 0.000 2.298 114 Y HA 0.158 4.709 4.550 0.002 0.000 0.322 114 Y C -1.412 174.522 175.900 0.057 0.000 1.138 114 Y CA -0.514 57.515 58.100 -0.119 0.000 1.127 114 Y CB 1.232 39.300 38.460 -0.653 0.000 1.178 114 Y HN 0.570 nan 8.280 nan 0.000 0.428 115 Q N 4.596 124.208 119.800 -0.314 0.000 2.345 115 Q HA 0.929 5.271 4.340 0.002 0.000 0.275 115 Q C -1.698 174.285 176.000 -0.029 0.000 1.063 115 Q CA -1.345 54.441 55.803 -0.029 0.000 0.819 115 Q CB 2.836 31.613 28.738 0.065 0.000 1.356 115 Q HN 0.661 nan 8.270 nan 0.000 0.418 116 A N 1.109 124.026 122.820 0.160 0.000 2.384 116 A HA 0.997 5.318 4.320 0.002 0.000 0.312 116 A C -1.283 176.474 177.584 0.289 0.000 1.113 116 A CA -0.270 51.908 52.037 0.235 0.000 0.779 116 A CB 1.908 21.055 19.000 0.245 0.000 1.307 116 A HN 0.914 nan 8.150 nan 0.000 0.436 117 A N -0.025 122.961 122.820 0.277 0.000 2.515 117 A HA 0.664 4.986 4.320 0.002 0.000 0.298 117 A C -1.889 175.856 177.584 0.268 0.000 1.059 117 A CA -0.370 51.830 52.037 0.272 0.000 0.698 117 A CB 1.227 20.346 19.000 0.199 0.000 1.289 117 A HN 1.579 nan 8.150 nan 0.000 0.404 118 Y N 1.484 121.832 120.300 0.081 0.000 2.332 118 Y HA 0.481 5.032 4.550 0.002 0.000 0.326 118 Y C -0.240 175.672 175.900 0.021 0.000 0.978 118 Y CA -0.975 57.123 58.100 -0.005 0.000 1.205 118 Y CB 0.975 39.358 38.460 -0.128 0.000 1.131 118 Y HN 0.878 nan 8.280 nan 0.000 0.462 119 D N 4.452 124.701 120.400 -0.251 0.000 2.907 119 D HA -0.157 4.484 4.640 0.002 0.000 0.226 119 D C 1.062 177.297 176.300 -0.109 0.000 1.141 119 D CA 1.900 55.729 54.000 -0.284 0.000 0.779 119 D CB -1.261 39.225 40.800 -0.523 0.000 1.095 119 D HN 1.305 nan 8.370 nan 0.000 0.430 120 G N -1.692 107.097 108.800 -0.019 0.000 2.157 120 G HA2 -0.229 3.732 3.960 0.002 0.000 0.239 120 G HA3 -0.229 3.732 3.960 0.002 0.000 0.239 120 G C 0.261 175.183 174.900 0.037 0.000 0.982 120 G CA 0.441 45.548 45.100 0.012 0.000 0.650 120 G HN 0.640 nan 8.290 nan 0.000 0.527 121 S N 0.542 116.280 115.700 0.064 0.000 2.526 121 S HA 0.573 5.044 4.470 0.002 0.000 0.293 121 S C -0.496 174.199 174.600 0.158 0.000 1.092 121 S CA -0.836 57.419 58.200 0.091 0.000 0.980 121 S CB 1.851 65.097 63.200 0.077 0.000 1.048 121 S HN 0.266 nan 8.310 nan 0.000 0.483 122 D N 0.775 121.263 120.400 0.146 0.000 2.474 122 D HA 0.046 4.687 4.640 0.002 0.000 0.232 122 D C 0.060 176.519 176.300 0.265 0.000 1.177 122 D CA 0.726 54.834 54.000 0.179 0.000 0.876 122 D CB 0.236 41.113 40.800 0.129 0.000 1.208 122 D HN 0.650 nan 8.370 nan 0.000 0.464 123 Y N 0.500 120.885 120.300 0.143 0.000 3.087 123 Y HA 0.387 4.939 4.550 0.003 0.000 0.227 123 Y C -0.324 175.659 175.900 0.139 0.000 1.015 123 Y CA -0.168 58.026 58.100 0.156 0.000 1.399 123 Y CB 0.654 39.222 38.460 0.180 0.000 1.483 123 Y HN 0.401 nan 8.280 nan 0.000 0.420 124 I N 0.723 121.416 120.570 0.205 0.000 2.827 124 I HA 0.485 4.656 4.170 0.002 0.000 0.298 124 I C -1.620 174.676 176.117 0.299 0.000 1.235 124 I CA -0.372 61.021 61.300 0.156 0.000 1.021 124 I CB 2.354 40.411 38.000 0.095 0.000 1.259 124 I HN 0.102 nan 8.210 nan 0.000 0.427 125 T N 6.670 121.416 114.554 0.320 0.000 2.912 125 T HA 0.431 4.783 4.350 0.002 0.000 0.299 125 T C -1.123 173.734 174.700 0.262 0.000 1.052 125 T CA -0.404 61.869 62.100 0.289 0.000 0.996 125 T CB 1.794 70.764 68.868 0.171 0.000 1.070 125 T HN 0.414 nan 8.240 nan 0.000 0.465 126 L N 3.567 124.838 121.223 0.081 0.000 2.305 126 L HA 0.502 4.844 4.340 0.002 0.000 0.281 126 L C -0.006 176.741 176.870 -0.205 0.000 1.085 126 L CA -0.305 54.283 54.840 -0.420 0.000 0.813 126 L CB 0.326 42.032 42.059 -0.588 0.000 1.157 126 L HN 0.464 nan 8.230 nan 0.000 0.436 127 N N 3.039 121.587 118.700 -0.253 0.000 2.444 127 N HA 0.051 4.793 4.740 0.002 0.000 0.255 127 N C 0.800 176.244 175.510 -0.111 0.000 1.255 127 N CA -0.168 52.807 53.050 -0.124 0.000 0.933 127 N CB 0.457 38.878 38.487 -0.110 0.000 1.143 127 N HN 0.610 nan 8.380 nan 0.000 0.453 128 E N 0.102 120.267 120.200 -0.059 0.000 2.209 128 E HA -0.206 4.146 4.350 0.002 0.000 0.196 128 E C 0.325 176.886 176.600 -0.066 0.000 0.993 128 E CA 1.065 57.428 56.400 -0.060 0.000 0.819 128 E CB -0.035 29.650 29.700 -0.024 0.000 0.745 128 E HN 0.600 nan 8.360 nan 0.000 0.477 129 D N 0.573 120.932 120.400 -0.068 0.000 2.363 129 D HA -0.112 4.529 4.640 0.002 0.000 0.226 129 D C 0.868 177.122 176.300 -0.076 0.000 1.020 129 D CA 0.046 54.009 54.000 -0.062 0.000 0.892 129 D CB -0.430 40.338 40.800 -0.053 0.000 0.900 129 D HN 0.135 nan 8.370 nan 0.000 0.531 130 L N 0.241 121.401 121.223 -0.105 0.000 3.742 130 L HA -0.291 4.050 4.340 0.002 0.000 0.431 130 L C 0.694 177.481 176.870 -0.139 0.000 1.220 130 L CA 0.697 55.471 54.840 -0.110 0.000 0.863 130 L CB -2.257 39.790 42.059 -0.020 0.000 1.751 130 L HN 0.376 nan 8.230 nan 0.000 0.922 131 S N -4.479 111.101 115.700 -0.199 0.000 2.546 131 S HA 0.176 4.648 4.470 0.002 0.000 0.282 131 S C 0.379 174.863 174.600 -0.193 0.000 1.074 131 S CA 0.216 58.326 58.200 -0.149 0.000 1.254 131 S CB 0.715 63.877 63.200 -0.062 0.000 1.103 131 S HN 0.388 nan 8.310 nan 0.000 0.589 132 S N 0.284 115.829 115.700 -0.258 0.000 2.568 132 S HA 0.814 5.286 4.470 0.002 0.000 0.302 132 S C -1.328 173.068 174.600 -0.340 0.000 1.082 132 S CA -0.779 57.321 58.200 -0.167 0.000 1.009 132 S CB 0.746 63.918 63.200 -0.047 0.000 1.069 132 S HN 0.463 nan 8.310 nan 0.000 0.500 133 W N 0.861 122.164 121.300 0.004 0.000 2.627 133 W HA 0.592 5.253 4.660 0.003 0.000 0.339 133 W C 0.107 176.624 176.519 -0.003 0.000 1.058 133 W CA -0.596 56.752 57.345 0.004 0.000 1.223 133 W CB 1.782 31.235 29.460 -0.011 0.000 1.389 133 W HN 0.786 nan 8.180 nan 0.000 0.541 134 T N -0.084 114.607 114.554 0.228 0.000 2.770 134 T HA 0.822 5.173 4.350 0.002 0.000 0.283 134 T C -0.322 174.440 174.700 0.103 0.000 0.988 134 T CA -0.686 61.490 62.100 0.127 0.000 0.957 134 T CB 1.075 69.991 68.868 0.079 0.000 0.930 134 T HN 0.591 nan 8.240 nan 0.000 0.443 135 A N 2.630 125.473 122.820 0.039 0.000 2.256 135 A HA 0.773 5.095 4.320 0.002 0.000 0.318 135 A C 1.130 178.690 177.584 -0.040 0.000 1.103 135 A CA -0.349 51.657 52.037 -0.051 0.000 0.860 135 A CB 1.124 20.066 19.000 -0.096 0.000 1.182 135 A HN 1.728 nan 8.150 nan 0.000 0.501 136 V N -2.188 117.681 119.914 -0.075 0.000 3.432 136 V HA 0.416 4.537 4.120 0.002 0.000 0.298 136 V C -0.359 175.735 176.094 0.001 0.000 1.464 136 V CA 0.786 63.077 62.300 -0.016 0.000 1.046 136 V CB -0.812 31.023 31.823 0.019 0.000 0.887 136 V HN 0.992 nan 8.190 nan 0.000 0.441 137 D N -1.850 118.535 120.400 -0.026 0.000 2.809 137 D HA 0.116 4.757 4.640 0.002 0.000 0.336 137 D C 0.723 176.999 176.300 -0.040 0.000 1.367 137 D CA -0.229 53.775 54.000 0.006 0.000 0.815 137 D CB 0.922 41.775 40.800 0.089 0.000 1.381 137 D HN -0.075 nan 8.370 nan 0.000 0.471 138 M N 0.211 119.789 119.600 -0.035 0.000 2.175 138 M HA -0.098 4.384 4.480 0.002 0.000 0.264 138 M C 1.325 177.536 176.300 -0.148 0.000 1.063 138 M CA 1.507 56.757 55.300 -0.083 0.000 1.119 138 M CB 0.020 32.576 32.600 -0.074 0.000 1.377 138 M HN 0.371 nan 8.290 nan 0.000 0.415 139 V N 0.141 119.952 119.914 -0.171 0.000 2.270 139 V HA -0.245 3.876 4.120 0.002 0.000 0.245 139 V C 2.431 178.411 176.094 -0.189 0.000 1.043 139 V CA 2.155 64.295 62.300 -0.266 0.000 1.014 139 V CB -1.010 30.507 31.823 -0.509 0.000 0.645 139 V HN 0.691 nan 8.190 nan 0.000 0.447 140 S N -0.635 114.923 115.700 -0.236 0.000 2.481 140 S HA -0.230 4.242 4.470 0.002 0.000 0.231 140 S C 1.833 176.275 174.600 -0.264 0.000 0.996 140 S CA 1.398 59.332 58.200 -0.444 0.000 0.942 140 S CB -0.314 62.340 63.200 -0.910 0.000 0.768 140 S HN 0.553 nan 8.310 nan 0.000 0.520 141 Q N 1.003 120.693 119.800 -0.183 0.000 2.230 141 Q HA 0.233 4.574 4.340 0.002 0.000 0.202 141 Q C 1.836 177.752 176.000 -0.141 0.000 0.963 141 Q CA 1.206 56.930 55.803 -0.132 0.000 0.866 141 Q CB -0.393 28.286 28.738 -0.099 0.000 0.931 141 Q HN 0.690 nan 8.270 nan 0.000 0.452 142 I N -0.588 119.880 120.570 -0.170 0.000 2.252 142 I HA -0.273 3.898 4.170 0.002 0.000 0.245 142 I C 1.859 177.884 176.117 -0.152 0.000 1.102 142 I CA 1.349 62.542 61.300 -0.179 0.000 1.385 142 I CB -0.297 37.543 38.000 -0.267 0.000 1.064 142 I HN 0.226 nan 8.210 nan 0.000 0.414 143 T N 0.493 114.960 114.554 -0.147 0.000 2.674 143 T HA -0.238 4.114 4.350 0.002 0.000 0.265 143 T C 1.940 176.492 174.700 -0.246 0.000 1.039 143 T CA 1.455 63.461 62.100 -0.156 0.000 1.150 143 T CB -0.216 68.596 68.868 -0.094 0.000 0.864 143 T HN 0.282 nan 8.240 nan 0.000 0.427 144 K N 0.801 121.059 120.400 -0.237 0.000 2.074 144 K HA -0.150 4.172 4.320 0.002 0.000 0.209 144 K C 2.621 179.118 176.600 -0.172 0.000 1.048 144 K CA 1.658 57.805 56.287 -0.235 0.000 0.926 144 K CB -0.344 32.106 32.500 -0.084 0.000 0.713 144 K HN 0.224 nan 8.250 nan 0.000 0.444 145 S N 0.205 115.830 115.700 -0.125 0.000 2.368 145 S HA -0.108 4.364 4.470 0.002 0.000 0.225 145 S C 1.925 176.470 174.600 -0.093 0.000 1.030 145 S CA 1.085 59.234 58.200 -0.085 0.000 0.999 145 S CB -0.094 63.056 63.200 -0.083 0.000 0.844 145 S HN 0.378 nan 8.310 nan 0.000 0.459 146 R N 0.415 120.838 120.500 -0.128 0.000 2.062 146 R HA 0.099 4.440 4.340 0.002 0.000 0.229 146 R C 2.346 178.561 176.300 -0.141 0.000 1.128 146 R CA 1.433 57.461 56.100 -0.119 0.000 0.960 146 R CB -0.556 29.672 30.300 -0.118 0.000 0.855 146 R HN 0.409 nan 8.270 nan 0.000 0.432 147 L N 0.778 121.851 121.223 -0.251 0.000 2.265 147 L HA -0.132 4.210 4.340 0.002 0.000 0.215 147 L C 1.985 178.808 176.870 -0.078 0.000 1.117 147 L CA 1.272 55.941 54.840 -0.285 0.000 0.782 147 L CB -0.453 41.151 42.059 -0.758 0.000 0.914 147 L HN 0.299 nan 8.230 nan 0.000 0.441 148 E N -0.160 120.011 120.200 -0.048 0.000 2.086 148 E HA -0.084 4.267 4.350 0.002 0.000 0.190 148 E C 2.343 178.974 176.600 0.051 0.000 0.975 148 E CA 1.060 57.505 56.400 0.077 0.000 0.813 148 E CB 0.128 29.882 29.700 0.091 0.000 0.768 148 E HN 0.378 nan 8.360 nan 0.000 0.457 149 S N 1.386 117.092 115.700 0.009 0.000 2.345 149 S HA -0.138 4.333 4.470 0.002 0.000 0.220 149 S C 2.246 176.859 174.600 0.022 0.000 1.031 149 S CA 1.009 59.215 58.200 0.009 0.000 0.996 149 S CB -0.253 62.940 63.200 -0.011 0.000 0.882 149 S HN 0.341 nan 8.310 nan 0.000 0.445 150 A N 0.708 123.535 122.820 0.012 0.000 1.978 150 A HA 0.250 4.572 4.320 0.002 0.000 0.220 150 A C 1.958 179.599 177.584 0.094 0.000 1.170 150 A CA 1.695 53.751 52.037 0.032 0.000 0.636 150 A CB -1.146 17.851 19.000 -0.006 0.000 0.810 150 A HN 1.220 nan 8.150 nan 0.000 0.448 151 G N -3.138 105.728 108.800 0.109 0.000 2.144 151 G HA2 -0.254 3.707 3.960 0.002 0.000 0.218 151 G HA3 -0.254 3.707 3.960 0.002 0.000 0.218 151 G C 0.823 175.864 174.900 0.234 0.000 0.988 151 G CA 1.002 46.191 45.100 0.148 0.000 0.659 151 G HN 0.570 nan 8.290 nan 0.000 0.522 152 T N 0.658 115.359 114.554 0.244 0.000 2.751 152 T HA -0.085 4.267 4.350 0.002 0.000 0.268 152 T C 2.737 177.668 174.700 0.385 0.000 1.045 152 T CA 2.523 64.808 62.100 0.307 0.000 1.142 152 T CB -0.354 68.576 68.868 0.102 0.000 0.851 152 T HN 1.378 nan 8.240 nan 0.000 0.474 153 A N 1.406 124.458 122.820 0.388 0.000 1.908 153 A HA -0.147 4.174 4.320 0.002 0.000 0.218 153 A C 2.253 179.957 177.584 0.199 0.000 1.181 153 A CA 1.803 54.013 52.037 0.288 0.000 0.627 153 A CB -0.595 18.488 19.000 0.139 0.000 0.818 153 A HN 0.384 nan 8.150 nan 0.000 0.445 154 E N -0.985 119.279 120.200 0.108 0.000 2.209 154 E HA -0.167 4.185 4.350 0.002 0.000 0.196 154 E C 1.486 178.054 176.600 -0.054 0.000 0.993 154 E CA 1.238 57.620 56.400 -0.030 0.000 0.819 154 E CB -0.435 29.175 29.700 -0.150 0.000 0.745 154 E HN 0.772 nan 8.360 nan 0.000 0.477 155 Y N -1.619 118.746 120.300 0.108 0.000 2.337 155 Y HA -0.056 4.496 4.550 0.003 0.000 0.293 155 Y C 1.889 177.888 175.900 0.166 0.000 1.123 155 Y CA 1.001 59.165 58.100 0.108 0.000 1.201 155 Y CB -0.294 38.215 38.460 0.082 0.000 1.011 155 Y HN 0.114 nan 8.280 nan 0.000 0.545 156 F N 0.804 120.868 119.950 0.191 0.000 2.163 156 F HA -0.088 4.441 4.527 0.002 0.000 0.297 156 F C 2.522 178.437 175.800 0.191 0.000 1.094 156 F CA 1.251 59.343 58.000 0.154 0.000 1.290 156 F CB -0.335 38.701 39.000 0.060 0.000 1.017 156 F HN -0.161 nan 8.300 nan 0.000 0.483 157 R N 0.534 121.090 120.500 0.094 0.000 2.091 157 R HA -0.159 4.182 4.340 0.002 0.000 0.238 157 R C 2.353 178.619 176.300 -0.057 0.000 1.136 157 R CA 1.585 57.668 56.100 -0.028 0.000 0.959 157 R CB -0.751 29.552 30.300 0.005 0.000 0.856 157 R HN 0.334 nan 8.270 nan 0.000 0.437 158 A N -0.220 122.599 122.820 -0.002 0.000 1.883 158 A HA -0.236 4.085 4.320 0.002 0.000 0.217 158 A C 2.093 179.680 177.584 0.006 0.000 1.186 158 A CA 1.570 53.607 52.037 -0.000 0.000 0.624 158 A CB -1.040 17.978 19.000 0.030 0.000 0.822 158 A HN 0.660 nan 8.150 nan 0.000 0.444 159 Y N 0.508 120.755 120.300 -0.088 0.000 2.128 159 Y HA -0.197 4.354 4.550 0.003 0.000 0.284 159 Y C 2.263 178.054 175.900 -0.182 0.000 1.154 159 Y CA 2.051 60.086 58.100 -0.107 0.000 1.149 159 Y CB -0.451 37.957 38.460 -0.087 0.000 0.976 159 Y HN 0.055 nan 8.280 nan 0.000 0.505 160 V N 1.171 120.906 119.914 -0.298 0.000 2.255 160 V HA -0.317 3.804 4.120 0.002 0.000 0.247 160 V C 2.153 178.091 176.094 -0.261 0.000 1.051 160 V CA 2.495 64.583 62.300 -0.353 0.000 1.018 160 V CB -0.597 31.030 31.823 -0.326 0.000 0.641 160 V HN 0.486 nan 8.190 nan 0.000 0.445 161 E N -0.318 119.776 120.200 -0.177 0.000 2.347 161 E HA -0.039 4.312 4.350 0.002 0.000 0.196 161 E C 1.860 178.384 176.600 -0.126 0.000 1.008 161 E CA 0.859 57.187 56.400 -0.120 0.000 0.852 161 E CB -0.117 29.534 29.700 -0.081 0.000 0.783 161 E HN 0.683 nan 8.360 nan 0.000 0.505 162 G N 1.310 110.008 108.800 -0.169 0.000 2.593 162 G HA2 -0.163 3.799 3.960 0.002 0.000 0.212 162 G HA3 -0.163 3.799 3.960 0.002 0.000 0.212 162 G C 1.201 175.977 174.900 -0.206 0.000 1.934 162 G CA 0.147 45.158 45.100 -0.149 0.000 0.861 162 G HN 0.148 nan 8.290 nan 0.000 0.629 163 E N -0.724 119.303 120.200 -0.288 0.000 2.085 163 E HA -0.163 4.189 4.350 0.002 0.000 0.194 163 E C 2.435 178.830 176.600 -0.340 0.000 0.994 163 E CA 1.323 57.549 56.400 -0.290 0.000 0.801 163 E CB -0.310 29.239 29.700 -0.251 0.000 0.743 163 E HN 0.320 nan 8.360 nan 0.000 0.453 164 c N 0.237 118.492 118.600 -0.575 0.000 2.442 164 c HA -0.105 4.466 4.570 0.002 0.000 0.279 164 c C 2.611 176.598 174.090 -0.172 0.000 1.237 164 c CA 0.761 56.895 56.329 -0.326 0.000 1.722 164 c CB -1.137 41.163 42.510 -0.350 0.000 2.056 164 c HN 0.514 nan 8.230 nan 0.000 0.469 165 L N 0.483 121.610 121.223 -0.159 0.000 2.012 165 L HA -0.192 4.150 4.340 0.002 0.000 0.210 165 L C 2.758 179.615 176.870 -0.022 0.000 1.073 165 L CA 2.254 57.060 54.840 -0.057 0.000 0.748 165 L CB -0.979 41.072 42.059 -0.013 0.000 0.891 165 L HN 0.551 nan 8.230 nan 0.000 0.431 166 E N 0.547 120.694 120.200 -0.088 0.000 2.058 166 E HA -0.249 4.102 4.350 0.002 0.000 0.194 166 E C 2.306 178.780 176.600 -0.209 0.000 0.997 166 E CA 1.362 57.697 56.400 -0.108 0.000 0.801 166 E CB -0.041 29.588 29.700 -0.117 0.000 0.746 166 E HN 0.496 nan 8.360 nan 0.000 0.450 167 L N 0.625 121.659 121.223 -0.313 0.000 2.109 167 L HA -0.112 4.230 4.340 0.002 0.000 0.207 167 L C 2.692 179.086 176.870 -0.793 0.000 1.086 167 L CA 0.337 54.756 54.840 -0.703 0.000 0.760 167 L CB -0.317 41.372 42.059 -0.617 0.000 0.910 167 L HN 0.263 nan 8.230 nan 0.000 0.437 168 L N -0.508 120.495 121.223 -0.366 0.000 1.961 168 L HA -0.290 4.051 4.340 0.002 0.000 0.210 168 L C 2.612 179.328 176.870 -0.256 0.000 1.072 168 L CA 1.652 56.343 54.840 -0.249 0.000 0.749 168 L CB -0.357 41.599 42.059 -0.172 0.000 0.889 168 L HN 0.266 nan 8.230 nan 0.000 0.432 169 H N -1.091 117.857 119.070 -0.205 0.000 2.321 169 H HA -0.276 4.281 4.556 0.002 0.000 0.295 169 H C 2.387 177.597 175.328 -0.197 0.000 1.102 169 H CA 2.320 58.263 56.048 -0.175 0.000 1.266 169 H CB 0.015 29.693 29.762 -0.140 0.000 1.363 169 H HN 0.217 nan 8.280 nan 0.000 0.492 170 R N 0.211 120.642 120.500 -0.116 0.000 2.062 170 R HA -0.113 4.228 4.340 0.002 0.000 0.231 170 R C 1.964 178.197 176.300 -0.112 0.000 1.136 170 R CA 1.634 57.651 56.100 -0.139 0.000 0.948 170 R CB -0.377 29.802 30.300 -0.202 0.000 0.845 170 R HN 0.319 nan 8.270 nan 0.000 0.430 171 F N 0.659 120.425 119.950 -0.306 0.000 2.161 171 F HA -0.232 4.296 4.527 0.002 0.000 0.300 171 F C 2.189 177.573 175.800 -0.693 0.000 1.089 171 F CA 0.480 58.114 58.000 -0.610 0.000 1.282 171 F CB -0.105 38.484 39.000 -0.685 0.000 1.010 171 F HN 0.083 nan 8.300 nan 0.000 0.485 172 L N -0.184 120.867 121.223 -0.286 0.000 2.056 172 L HA -0.201 4.140 4.340 0.002 0.000 0.207 172 L C 2.626 179.354 176.870 -0.237 0.000 1.078 172 L CA 1.178 55.822 54.840 -0.327 0.000 0.749 172 L CB -0.509 41.357 42.059 -0.321 0.000 0.901 172 L HN 0.071 nan 8.230 nan 0.000 0.433 173 R N 0.329 120.740 120.500 -0.148 0.000 2.090 173 R HA -0.107 4.234 4.340 0.002 0.000 0.228 173 R C 1.743 177.998 176.300 -0.075 0.000 1.110 173 R CA 1.589 57.637 56.100 -0.087 0.000 0.973 173 R CB -0.074 30.198 30.300 -0.047 0.000 0.869 173 R HN 0.493 nan 8.270 nan 0.000 0.440 174 N N -1.425 117.229 118.700 -0.078 0.000 2.424 174 N HA -0.008 4.733 4.740 0.002 0.000 0.178 174 N C 1.104 176.608 175.510 -0.010 0.000 1.060 174 N CA 0.513 53.559 53.050 -0.007 0.000 0.901 174 N CB 0.476 39.011 38.487 0.080 0.000 0.979 174 N HN 0.224 nan 8.380 nan 0.000 0.451 175 G N 0.789 109.451 108.800 -0.230 0.000 3.277 175 G HA2 -0.030 3.931 3.960 0.002 0.000 0.243 175 G HA3 -0.030 3.931 3.960 0.002 0.000 0.243 175 G C 1.113 175.902 174.900 -0.184 0.000 1.107 175 G CA -0.236 44.701 45.100 -0.271 0.000 0.771 175 G HN 0.069 nan 8.290 nan 0.000 0.544 176 K N 1.291 121.606 120.400 -0.141 0.000 2.056 176 K HA -0.288 4.033 4.320 0.002 0.000 0.225 176 K C 2.078 178.654 176.600 -0.040 0.000 1.053 176 K CA 2.217 58.449 56.287 -0.092 0.000 0.966 176 K CB -0.149 32.319 32.500 -0.053 0.000 0.735 176 K HN 0.244 nan 8.250 nan 0.000 0.455 177 E N -0.194 120.004 120.200 -0.004 0.000 2.273 177 E HA -0.205 4.147 4.350 0.002 0.000 0.198 177 E C 1.920 178.527 176.600 0.011 0.000 1.002 177 E CA 1.258 57.667 56.400 0.015 0.000 0.828 177 E CB -0.060 29.658 29.700 0.029 0.000 0.747 177 E HN 0.489 nan 8.360 nan 0.000 0.491 178 I N -0.349 120.226 120.570 0.008 0.000 2.729 178 I HA -0.076 4.095 4.170 0.002 0.000 0.256 178 I C 2.363 178.437 176.117 -0.071 0.000 1.115 178 I CA 0.597 61.891 61.300 -0.010 0.000 1.446 178 I CB -0.797 37.294 38.000 0.153 0.000 1.176 178 I HN 0.049 nan 8.210 nan 0.000 0.446 179 L N 0.252 121.441 121.223 -0.057 0.000 2.375 179 L HA 0.050 4.391 4.340 0.002 0.000 0.215 179 L C 1.261 178.219 176.870 0.147 0.000 1.108 179 L CA 0.543 55.400 54.840 0.028 0.000 0.830 179 L CB -0.296 41.691 42.059 -0.119 0.000 0.959 179 L HN 0.232 nan 8.230 nan 0.000 0.457 180 Q N 1.497 121.334 119.800 0.063 0.000 2.375 180 Q HA 0.172 4.514 4.340 0.002 0.000 0.316 180 Q C -0.052 176.033 176.000 0.141 0.000 0.927 180 Q CA -0.174 55.701 55.803 0.120 0.000 1.029 180 Q CB 0.386 29.132 28.738 0.013 0.000 1.202 180 Q HN 0.460 nan 8.270 nan 0.000 0.431 181 R N -1.277 119.337 120.500 0.189 0.000 2.950 181 R HA 0.848 5.189 4.340 0.002 0.000 0.253 181 R C -1.382 175.102 176.300 0.306 0.000 1.168 181 R CA -0.836 55.380 56.100 0.192 0.000 1.014 181 R CB 1.321 31.700 30.300 0.130 0.000 1.228 181 R HN -0.045 nan 8.270 nan 0.000 0.487 182 A N 1.869 124.864 122.820 0.292 0.000 2.626 182 A HA 0.279 4.600 4.320 0.002 0.000 0.293 182 A C -1.875 175.904 177.584 0.325 0.000 1.111 182 A CA -0.916 51.333 52.037 0.353 0.000 0.874 182 A CB 0.780 19.926 19.000 0.243 0.000 1.451 182 A HN 0.707 nan 8.150 nan 0.000 0.396 183 D N 4.535 125.156 120.400 0.370 0.000 2.312 183 D HA 0.425 5.066 4.640 0.002 0.000 0.252 183 D C -2.300 174.137 176.300 0.230 0.000 1.150 183 D CA -0.952 53.203 54.000 0.259 0.000 0.870 183 D CB 1.447 42.387 40.800 0.233 0.000 1.153 183 D HN 0.319 nan 8.370 nan 0.000 0.457 184 P HA 0.210 nan 4.420 nan 0.000 0.279 184 P C -2.557 174.771 177.300 0.046 0.000 1.239 184 P CA -1.442 61.714 63.100 0.093 0.000 0.789 184 P CB 0.267 32.031 31.700 0.107 0.000 0.933 185 P HA 0.176 nan 4.420 nan 0.000 0.271 185 P C -0.556 176.803 177.300 0.098 0.000 1.218 185 P CA 0.012 63.158 63.100 0.076 0.000 0.780 185 P CB 0.771 32.419 31.700 -0.086 0.000 0.901 186 K N 1.451 121.946 120.400 0.157 0.000 2.253 186 K HA 0.616 4.937 4.320 0.002 0.000 0.277 186 K C -0.198 176.520 176.600 0.196 0.000 1.053 186 K CA -0.447 55.926 56.287 0.144 0.000 0.892 186 K CB 1.191 33.773 32.500 0.136 0.000 1.102 186 K HN 0.506 nan 8.250 nan 0.000 0.469 187 A N 3.254 126.171 122.820 0.162 0.000 2.380 187 A HA 0.705 5.026 4.320 0.002 0.000 0.315 187 A C -1.176 176.549 177.584 0.234 0.000 1.101 187 A CA -0.632 51.508 52.037 0.170 0.000 0.771 187 A CB 0.955 19.989 19.000 0.057 0.000 1.287 187 A HN 0.923 nan 8.150 nan 0.000 0.436 188 H N -1.375 117.783 119.070 0.147 0.000 3.024 188 H HA 0.523 5.080 4.556 0.002 0.000 0.324 188 H C -2.325 173.148 175.328 0.242 0.000 1.347 188 H CA -0.702 55.432 56.048 0.145 0.000 1.182 188 H CB 0.521 30.348 29.762 0.108 0.000 1.889 188 H HN 0.489 nan 8.280 nan 0.000 0.528 189 V N 1.491 121.567 119.914 0.270 0.000 2.398 189 V HA 0.638 4.760 4.120 0.002 0.000 0.286 189 V C 0.701 177.082 176.094 0.479 0.000 1.026 189 V CA -0.159 62.343 62.300 0.337 0.000 0.868 189 V CB 0.693 32.776 31.823 0.433 0.000 0.982 189 V HN 0.970 nan 8.190 nan 0.000 0.443 190 A N 3.672 126.713 122.820 0.367 0.000 2.282 190 A HA 0.702 5.023 4.320 0.002 0.000 0.319 190 A C -0.503 177.029 177.584 -0.087 0.000 1.121 190 A CA -0.488 51.694 52.037 0.242 0.000 0.836 190 A CB 0.863 20.034 19.000 0.285 0.000 1.146 190 A HN 0.924 nan 8.150 nan 0.000 0.494 191 H N 1.617 120.374 119.070 -0.522 0.000 2.727 191 H HA 0.363 4.920 4.556 0.002 0.000 0.330 191 H C -1.444 173.412 175.328 -0.786 0.000 0.986 191 H CA -0.369 55.188 56.048 -0.819 0.000 1.251 191 H CB 0.603 29.475 29.762 -1.484 0.000 1.493 191 H HN 0.742 nan 8.280 nan 0.000 0.515 192 H N 5.841 124.603 119.070 -0.514 0.000 2.800 192 H HA 0.245 4.802 4.556 0.002 0.000 0.322 192 H C -2.637 172.440 175.328 -0.418 0.000 0.979 192 H CA -1.929 53.915 56.048 -0.340 0.000 1.277 192 H CB 1.859 31.485 29.762 -0.227 0.000 1.484 192 H HN 0.465 nan 8.280 nan 0.000 0.512 193 P HA 0.177 nan 4.420 nan 0.000 0.282 193 P C 0.509 177.737 177.300 -0.119 0.000 1.274 193 P CA -0.436 62.542 63.100 -0.204 0.000 0.770 193 P CB 0.966 32.602 31.700 -0.106 0.000 0.867 194 R N 5.662 126.083 120.500 -0.133 0.000 2.649 194 R HA 0.219 4.561 4.340 0.002 0.000 0.270 194 R C -0.947 175.310 176.300 -0.071 0.000 1.105 194 R CA -1.212 54.829 56.100 -0.097 0.000 1.193 194 R CB -0.278 29.957 30.300 -0.108 0.000 1.120 194 R HN 0.353 nan 8.270 nan 0.000 0.561 195 P HA -0.028 nan 4.420 nan 0.000 0.224 195 P C -0.421 176.858 177.300 -0.035 0.000 1.157 195 P CA 1.118 64.195 63.100 -0.039 0.000 0.799 195 P CB 0.307 31.988 31.700 -0.032 0.000 0.809 196 K N 0.015 120.390 120.400 -0.040 0.000 2.591 196 K HA 0.285 4.606 4.320 0.002 0.000 0.197 196 K C 1.414 177.994 176.600 -0.034 0.000 1.026 196 K CA 0.703 56.970 56.287 -0.034 0.000 1.127 196 K CB -0.828 31.651 32.500 -0.036 0.000 0.871 196 K HN 0.186 nan 8.250 nan 0.000 0.507 197 G N 1.091 109.868 108.800 -0.038 0.000 2.299 197 G HA2 -0.310 3.651 3.960 0.002 0.000 0.237 197 G HA3 -0.310 3.651 3.960 0.002 0.000 0.237 197 G C -0.011 174.857 174.900 -0.052 0.000 1.027 197 G CA 0.223 45.303 45.100 -0.034 0.000 0.619 197 G HN 0.532 nan 8.290 nan 0.000 0.513 198 D N 0.673 121.031 120.400 -0.070 0.000 2.398 198 D HA 0.533 5.175 4.640 0.002 0.000 0.247 198 D C 0.620 176.823 176.300 -0.162 0.000 1.227 198 D CA 0.310 54.248 54.000 -0.104 0.000 0.980 198 D CB 1.561 42.301 40.800 -0.101 0.000 1.106 198 D HN 1.241 nan 8.370 nan 0.000 0.493 199 V N -3.921 115.854 119.914 -0.232 0.000 2.876 199 V HA 0.612 4.733 4.120 0.002 0.000 0.312 199 V C -0.336 175.528 176.094 -0.384 0.000 1.085 199 V CA -0.795 61.288 62.300 -0.362 0.000 0.945 199 V CB 1.551 33.026 31.823 -0.580 0.000 1.017 199 V HN 0.612 nan 8.190 nan 0.000 0.428 200 T N 5.456 119.791 114.554 -0.366 0.000 2.799 200 T HA 0.660 5.012 4.350 0.002 0.000 0.286 200 T C -0.312 174.172 174.700 -0.360 0.000 0.973 200 T CA -0.178 61.736 62.100 -0.311 0.000 1.035 200 T CB 0.789 69.543 68.868 -0.190 0.000 0.932 200 T HN 0.632 nan 8.240 nan 0.000 0.469 201 L N 3.698 124.696 121.223 -0.374 0.000 2.305 201 L HA 0.566 4.907 4.340 0.002 0.000 0.284 201 L C 0.310 177.162 176.870 -0.029 0.000 1.013 201 L CA -0.728 53.957 54.840 -0.259 0.000 0.819 201 L CB 1.542 43.355 42.059 -0.411 0.000 1.227 201 L HN 0.385 nan 8.230 nan 0.000 0.417 202 R N 2.438 123.003 120.500 0.108 0.000 2.343 202 R HA 0.398 4.739 4.340 0.002 0.000 0.320 202 R C -1.112 175.322 176.300 0.223 0.000 0.956 202 R CA -0.416 55.736 56.100 0.086 0.000 0.836 202 R CB 1.565 31.730 30.300 -0.226 0.000 1.151 202 R HN 0.666 nan 8.270 nan 0.000 0.450 203 c N 6.653 125.423 118.600 0.282 0.000 2.246 203 c HA 0.465 5.036 4.570 0.002 0.000 0.329 203 c C -0.732 173.350 174.090 -0.012 0.000 1.221 203 c CA -0.684 55.678 56.329 0.054 0.000 1.697 203 c CB -0.766 41.555 42.510 -0.316 0.000 2.312 203 c HN 0.847 nan 8.230 nan 0.000 0.509 204 W N 4.116 125.329 121.300 -0.146 0.000 2.449 204 W HA 0.609 5.270 4.660 0.002 0.000 0.331 204 W C 0.018 176.526 176.519 -0.017 0.000 1.119 204 W CA -0.377 56.925 57.345 -0.072 0.000 1.240 204 W CB 1.394 30.648 29.460 -0.343 0.000 1.251 204 W HN 0.855 nan 8.180 nan 0.000 0.576 205 A N 4.034 127.110 122.820 0.426 0.000 2.385 205 A HA 0.800 5.121 4.320 0.002 0.000 0.290 205 A C -1.599 176.318 177.584 0.555 0.000 1.094 205 A CA -0.569 51.666 52.037 0.330 0.000 0.729 205 A CB 0.476 19.538 19.000 0.103 0.000 1.194 205 A HN 0.644 nan 8.150 nan 0.000 0.442 206 L N 1.336 122.839 121.223 0.467 0.000 2.354 206 L HA 0.746 5.087 4.340 0.002 0.000 0.269 206 L C 1.107 178.142 176.870 0.275 0.000 1.005 206 L CA -0.074 54.996 54.840 0.384 0.000 0.819 206 L CB 2.162 44.386 42.059 0.274 0.000 1.311 206 L HN 1.325 nan 8.230 nan 0.000 0.423 207 G N 1.908 110.767 108.800 0.097 0.000 2.246 207 G HA2 -0.283 3.679 3.960 0.002 0.000 0.273 207 G HA3 -0.283 3.679 3.960 0.002 0.000 0.273 207 G C -0.380 174.552 174.900 0.053 0.000 1.055 207 G CA 0.445 45.556 45.100 0.018 0.000 0.851 207 G HN 0.521 nan 8.290 nan 0.000 0.500 208 F N -1.586 118.418 119.950 0.089 0.000 2.483 208 F HA 0.874 5.403 4.527 0.002 0.000 0.329 208 F C -0.247 175.721 175.800 0.280 0.000 1.064 208 F CA -2.742 55.266 58.000 0.014 0.000 0.986 208 F CB 1.358 40.115 39.000 -0.405 0.000 1.218 208 F HN 0.193 nan 8.300 nan 0.000 0.484 209 Y N 2.184 122.712 120.300 0.380 0.000 2.399 209 Y HA 0.536 5.088 4.550 0.002 0.000 0.327 209 Y C -3.048 173.155 175.900 0.505 0.000 1.111 209 Y CA -2.501 55.861 58.100 0.435 0.000 1.047 209 Y CB 2.290 40.920 38.460 0.283 0.000 1.259 209 Y HN 0.432 nan 8.280 nan 0.000 0.434 210 P HA 0.203 nan 4.420 nan 0.000 0.282 210 P C -0.138 177.145 177.300 -0.028 0.000 1.286 210 P CA 0.663 63.380 63.100 -0.639 0.000 0.777 210 P CB 0.762 32.205 31.700 -0.429 0.000 1.184 211 A N -0.827 121.772 122.820 -0.368 0.000 2.066 211 A HA -0.059 4.262 4.320 0.002 0.000 0.218 211 A C 0.594 178.169 177.584 -0.015 0.000 1.157 211 A CA 1.049 52.807 52.037 -0.465 0.000 0.670 211 A CB -1.330 16.969 19.000 -1.169 0.000 0.804 211 A HN 0.514 nan 8.150 nan 0.000 0.453 212 D N -0.106 120.236 120.400 -0.096 0.000 2.363 212 D HA 0.443 5.085 4.640 0.002 0.000 0.263 212 D C -0.470 175.774 176.300 -0.093 0.000 1.258 212 D CA 0.770 54.704 54.000 -0.110 0.000 0.907 212 D CB 0.285 40.986 40.800 -0.165 0.000 1.107 212 D HN 0.363 nan 8.370 nan 0.000 0.495 213 I N 1.463 121.984 120.570 -0.083 0.000 3.102 213 I HA 0.382 4.553 4.170 0.002 0.000 0.310 213 I C -1.143 174.922 176.117 -0.086 0.000 1.246 213 I CA -0.511 60.723 61.300 -0.111 0.000 0.979 213 I CB 2.414 40.185 38.000 -0.382 0.000 1.267 213 I HN 0.109 nan 8.210 nan 0.000 0.451 214 T N 5.392 119.925 114.554 -0.036 0.000 2.965 214 T HA 0.495 4.847 4.350 0.002 0.000 0.306 214 T C -1.095 173.638 174.700 0.055 0.000 0.991 214 T CA -0.277 61.830 62.100 0.011 0.000 1.001 214 T CB 0.991 69.868 68.868 0.015 0.000 0.984 214 T HN 0.148 nan 8.240 nan 0.000 0.446 215 L N 4.361 125.588 121.223 0.006 0.000 2.287 215 L HA 0.701 5.043 4.340 0.002 0.000 0.287 215 L C 0.484 177.372 176.870 0.029 0.000 1.022 215 L CA -0.146 54.685 54.840 -0.016 0.000 0.814 215 L CB 1.459 43.486 42.059 -0.054 0.000 1.217 215 L HN 0.797 nan 8.230 nan 0.000 0.420 216 T N -1.071 113.517 114.554 0.057 0.000 2.916 216 T HA 0.531 4.883 4.350 0.002 0.000 0.298 216 T C -0.971 173.844 174.700 0.193 0.000 1.031 216 T CA -0.728 61.458 62.100 0.144 0.000 0.993 216 T CB 0.676 69.637 68.868 0.155 0.000 1.045 216 T HN 0.330 nan 8.240 nan 0.000 0.454 217 W N 1.438 122.847 121.300 0.181 0.000 2.449 217 W HA 0.593 5.254 4.660 0.002 0.000 0.331 217 W C 0.325 176.982 176.519 0.229 0.000 1.119 217 W CA -0.552 56.919 57.345 0.210 0.000 1.240 217 W CB 1.599 31.165 29.460 0.177 0.000 1.251 217 W HN 0.592 nan 8.180 nan 0.000 0.576 218 Q N 2.271 122.436 119.800 0.608 0.000 2.331 218 Q HA 0.228 4.569 4.340 0.002 0.000 0.272 218 Q C -1.088 175.059 176.000 0.246 0.000 1.062 218 Q CA -1.336 54.694 55.803 0.378 0.000 0.806 218 Q CB 2.660 31.620 28.738 0.370 0.000 1.312 218 Q HN 0.188 nan 8.270 nan 0.000 0.431 219 K N 2.940 123.366 120.400 0.044 0.000 2.281 219 K HA 0.174 4.496 4.320 0.002 0.000 0.272 219 K C -0.358 176.171 176.600 -0.119 0.000 1.048 219 K CA 0.178 56.301 56.287 -0.273 0.000 0.898 219 K CB 0.429 32.731 32.500 -0.331 0.000 1.128 219 K HN 0.569 nan 8.250 nan 0.000 0.460 220 D N 3.117 123.457 120.400 -0.100 0.000 4.542 220 D HA -0.305 4.336 4.640 0.002 0.000 0.206 220 D C 0.116 176.437 176.300 0.036 0.000 0.668 220 D CA 2.108 56.092 54.000 -0.026 0.000 1.597 220 D CB -0.452 40.323 40.800 -0.042 0.000 0.989 220 D HN 0.796 nan 8.370 nan 0.000 0.426 221 E N 1.203 121.419 120.200 0.027 0.000 2.948 221 E HA 0.100 4.451 4.350 0.002 0.000 0.186 221 E C -1.016 175.602 176.600 0.029 0.000 0.951 221 E CA 0.019 56.443 56.400 0.039 0.000 1.308 221 E CB 0.528 30.241 29.700 0.022 0.000 1.037 221 E HN 0.288 nan 8.360 nan 0.000 0.469 222 E N 1.108 121.326 120.200 0.031 0.000 2.146 222 E HA 0.132 4.483 4.350 0.002 0.000 0.282 222 E C -1.034 175.607 176.600 0.069 0.000 0.989 222 E CA -0.437 55.982 56.400 0.032 0.000 0.799 222 E CB 1.382 31.089 29.700 0.013 0.000 1.088 222 E HN 0.102 nan 8.360 nan 0.000 0.397 223 D N 2.946 123.384 120.400 0.063 0.000 2.339 223 D HA 0.054 4.695 4.640 0.002 0.000 0.256 223 D C -0.175 176.186 176.300 0.102 0.000 1.214 223 D CA -0.308 53.745 54.000 0.087 0.000 0.877 223 D CB 0.614 41.444 40.800 0.050 0.000 1.111 223 D HN 0.179 nan 8.370 nan 0.000 0.478 224 L N 3.704 125.020 121.223 0.157 0.000 2.728 224 L HA 0.141 4.483 4.340 0.002 0.000 0.235 224 L C 2.057 179.010 176.870 0.138 0.000 1.197 224 L CA 0.294 55.223 54.840 0.149 0.000 0.992 224 L CB -0.855 41.320 42.059 0.193 0.000 1.263 224 L HN 0.464 nan 8.230 nan 0.000 0.484 225 T N -0.919 113.707 114.554 0.120 0.000 2.849 225 T HA -0.214 4.138 4.350 0.002 0.000 0.270 225 T C 1.821 176.561 174.700 0.067 0.000 1.066 225 T CA 1.479 63.638 62.100 0.098 0.000 1.130 225 T CB 0.037 68.945 68.868 0.067 0.000 0.864 225 T HN 0.450 nan 8.240 nan 0.000 0.481 226 Q N 0.204 120.036 119.800 0.052 0.000 2.187 226 Q HA -0.049 4.292 4.340 0.002 0.000 0.199 226 Q C 1.412 177.432 176.000 0.034 0.000 0.957 226 Q CA 0.858 56.682 55.803 0.035 0.000 0.857 226 Q CB 0.142 28.895 28.738 0.026 0.000 0.929 226 Q HN 0.548 nan 8.270 nan 0.000 0.453 227 D N 0.457 120.884 120.400 0.044 0.000 2.339 227 D HA 0.034 4.675 4.640 0.002 0.000 0.217 227 D C 0.842 177.160 176.300 0.029 0.000 1.050 227 D CA 0.244 54.263 54.000 0.032 0.000 0.856 227 D CB 0.171 40.990 40.800 0.031 0.000 0.922 227 D HN 0.354 nan 8.370 nan 0.000 0.518 228 M N -0.305 119.330 119.600 0.059 0.000 2.342 228 M HA 0.373 4.855 4.480 0.002 0.000 0.332 228 M C -0.055 176.292 176.300 0.079 0.000 1.166 228 M CA -0.581 54.764 55.300 0.075 0.000 1.086 228 M CB 2.051 34.754 32.600 0.173 0.000 1.541 228 M HN -0.350 nan 8.290 nan 0.000 0.462 229 E N 2.325 122.585 120.200 0.100 0.000 2.200 229 E HA 0.471 4.822 4.350 0.002 0.000 0.283 229 E C -2.049 174.619 176.600 0.115 0.000 1.015 229 E CA -0.653 55.812 56.400 0.109 0.000 0.819 229 E CB 1.301 31.101 29.700 0.165 0.000 1.081 229 E HN 0.694 nan 8.360 nan 0.000 0.397 230 L N 5.366 126.570 121.223 -0.032 0.000 2.408 230 L HA 0.370 4.712 4.340 0.002 0.000 0.268 230 L C -1.125 175.534 176.870 -0.351 0.000 0.986 230 L CA -0.901 53.842 54.840 -0.163 0.000 0.820 230 L CB 1.957 43.973 42.059 -0.072 0.000 1.303 230 L HN 0.379 nan 8.230 nan 0.000 0.411 231 V N 1.154 120.689 119.914 -0.632 0.000 2.617 231 V HA 0.637 4.759 4.120 0.002 0.000 0.298 231 V C -0.030 175.859 176.094 -0.341 0.000 1.048 231 V CA -0.707 61.236 62.300 -0.594 0.000 0.964 231 V CB 1.273 32.517 31.823 -0.965 0.000 1.004 231 V HN 0.909 nan 8.190 nan 0.000 0.466 232 E N 1.981 122.050 120.200 -0.219 0.000 2.383 232 E HA 0.222 4.574 4.350 0.002 0.000 0.264 232 E C -0.230 176.314 176.600 -0.093 0.000 1.050 232 E CA -0.493 55.828 56.400 -0.131 0.000 0.896 232 E CB 0.452 30.096 29.700 -0.094 0.000 0.982 232 E HN 0.713 nan 8.360 nan 0.000 0.424 233 T N 3.367 117.899 114.554 -0.036 0.000 2.908 233 T HA 0.042 4.394 4.350 0.002 0.000 0.301 233 T C 0.146 174.905 174.700 0.098 0.000 1.019 233 T CA 0.027 62.163 62.100 0.060 0.000 1.152 233 T CB -0.041 68.872 68.868 0.075 0.000 0.966 233 T HN 0.508 nan 8.240 nan 0.000 0.540 234 R N 3.208 123.810 120.500 0.171 0.000 2.803 234 R HA 0.580 4.922 4.340 0.002 0.000 0.276 234 R C -3.200 173.252 176.300 0.254 0.000 0.978 234 R CA -2.554 53.653 56.100 0.179 0.000 0.939 234 R CB 1.296 31.647 30.300 0.086 0.000 1.179 234 R HN 0.283 nan 8.270 nan 0.000 0.472 235 P HA 0.099 nan 4.420 nan 0.000 0.281 235 P C -0.212 176.996 177.300 -0.154 0.000 1.252 235 P CA -0.249 62.755 63.100 -0.161 0.000 0.778 235 P CB 1.650 33.283 31.700 -0.111 0.000 0.895 236 S N 2.198 117.744 115.700 -0.256 0.000 2.461 236 S HA 0.123 4.595 4.470 0.002 0.000 0.228 236 S C 1.642 176.167 174.600 -0.126 0.000 1.005 236 S CA 1.043 59.162 58.200 -0.135 0.000 0.942 236 S CB -0.550 62.568 63.200 -0.137 0.000 0.776 236 S HN 0.849 nan 8.310 nan 0.000 0.514 237 G N 1.936 110.626 108.800 -0.184 0.000 2.195 237 G HA2 -0.210 3.751 3.960 0.002 0.000 0.224 237 G HA3 -0.210 3.751 3.960 0.002 0.000 0.224 237 G C 0.207 175.031 174.900 -0.126 0.000 0.990 237 G CA 0.342 45.364 45.100 -0.131 0.000 0.639 237 G HN 0.629 nan 8.290 nan 0.000 0.514 238 D N -0.470 119.843 120.400 -0.145 0.000 2.462 238 D HA 0.463 5.104 4.640 0.002 0.000 0.221 238 D C 1.639 177.864 176.300 -0.124 0.000 1.173 238 D CA 0.442 54.375 54.000 -0.112 0.000 0.831 238 D CB -0.151 40.598 40.800 -0.085 0.000 1.001 238 D HN 1.537 nan 8.370 nan 0.000 0.499 239 G N -0.005 108.686 108.800 -0.182 0.000 2.195 239 G HA2 -0.224 3.737 3.960 0.002 0.000 0.224 239 G HA3 -0.224 3.737 3.960 0.002 0.000 0.224 239 G C 0.431 175.225 174.900 -0.177 0.000 0.990 239 G CA 0.270 45.280 45.100 -0.150 0.000 0.639 239 G HN 0.814 nan 8.290 nan 0.000 0.514 240 T N -1.305 113.059 114.554 -0.315 0.000 2.950 240 T HA 0.830 5.181 4.350 0.002 0.000 0.288 240 T C -0.217 174.047 174.700 -0.727 0.000 1.035 240 T CA -0.852 61.065 62.100 -0.306 0.000 1.028 240 T CB 2.355 71.140 68.868 -0.137 0.000 1.109 240 T HN 0.401 nan 8.240 nan 0.000 0.514 241 F N 0.132 119.755 119.950 -0.545 0.000 2.639 241 F HA 0.699 5.228 4.527 0.002 0.000 0.339 241 F C 0.265 175.576 175.800 -0.815 0.000 1.071 241 F CA -0.958 56.647 58.000 -0.658 0.000 0.994 241 F CB 1.949 40.562 39.000 -0.645 0.000 1.341 241 F HN 0.809 nan 8.300 nan 0.000 0.498 242 Q N 0.289 120.073 119.800 -0.026 0.000 2.511 242 Q HA 0.732 5.073 4.340 0.002 0.000 0.289 242 Q C -1.756 174.509 176.000 0.442 0.000 1.021 242 Q CA -1.342 54.671 55.803 0.349 0.000 0.785 242 Q CB 3.597 32.545 28.738 0.350 0.000 1.472 242 Q HN 0.594 nan 8.270 nan 0.000 0.411 243 K N 0.721 121.386 120.400 0.442 0.000 2.610 243 K HA 0.454 4.775 4.320 0.002 0.000 0.278 243 K C -2.059 174.596 176.600 0.090 0.000 0.964 243 K CA -0.593 55.781 56.287 0.145 0.000 0.859 243 K CB 1.965 34.556 32.500 0.151 0.000 1.434 243 K HN 0.836 nan 8.250 nan 0.000 0.410 244 W N 0.902 122.073 121.300 -0.215 0.000 3.127 244 W HA 0.800 5.462 4.660 0.002 0.000 0.330 244 W C -1.884 174.502 176.519 -0.221 0.000 1.187 244 W CA -1.064 56.038 57.345 -0.405 0.000 1.198 244 W CB 1.426 30.232 29.460 -1.091 0.000 1.408 244 W HN 0.668 nan 8.180 nan 0.000 0.529 245 A N 1.944 124.982 122.820 0.364 0.000 2.343 245 A HA 0.838 5.159 4.320 0.002 0.000 0.308 245 A C -1.094 176.861 177.584 0.619 0.000 1.092 245 A CA -0.571 51.722 52.037 0.427 0.000 0.751 245 A CB 1.131 20.300 19.000 0.282 0.000 1.203 245 A HN 1.128 nan 8.150 nan 0.000 0.452 246 A N 1.709 124.821 122.820 0.487 0.000 2.355 246 A HA 0.845 5.167 4.320 0.002 0.000 0.324 246 A C -0.215 177.329 177.584 -0.068 0.000 1.117 246 A CA -0.284 51.863 52.037 0.184 0.000 0.785 246 A CB 1.224 20.238 19.000 0.023 0.000 1.254 246 A HN 2.082 nan 8.150 nan 0.000 0.453 247 V N -0.476 119.182 119.914 -0.427 0.000 2.962 247 V HA 0.841 4.962 4.120 0.002 0.000 0.313 247 V C -0.503 175.309 176.094 -0.469 0.000 1.099 247 V CA -0.878 61.129 62.300 -0.489 0.000 0.971 247 V CB 1.387 32.741 31.823 -0.782 0.000 1.028 247 V HN 0.688 nan 8.190 nan 0.000 0.430 248 V N 3.189 122.892 119.914 -0.351 0.000 2.398 248 V HA 0.763 4.885 4.120 0.002 0.000 0.286 248 V C 0.109 175.981 176.094 -0.370 0.000 1.026 248 V CA -0.282 61.826 62.300 -0.320 0.000 0.868 248 V CB 1.232 32.937 31.823 -0.197 0.000 0.982 248 V HN 1.163 nan 8.190 nan 0.000 0.443 249 V N 3.078 122.742 119.914 -0.417 0.000 2.789 249 V HA 0.762 4.884 4.120 0.002 0.000 0.311 249 V C -2.745 173.225 176.094 -0.206 0.000 1.073 249 V CA -2.578 59.489 62.300 -0.388 0.000 0.921 249 V CB 2.284 33.665 31.823 -0.736 0.000 1.009 249 V HN 0.666 nan 8.190 nan 0.000 0.426 250 P HA 0.141 nan 4.420 nan 0.000 0.271 250 P C 0.233 177.517 177.300 -0.028 0.000 1.216 250 P CA 0.387 63.459 63.100 -0.047 0.000 0.776 250 P CB 1.131 32.831 31.700 -0.001 0.000 0.881 251 S N 1.729 117.412 115.700 -0.027 0.000 2.559 251 S HA 0.280 4.752 4.470 0.002 0.000 0.282 251 S C 1.611 176.237 174.600 0.044 0.000 1.336 251 S CA 1.324 59.528 58.200 0.008 0.000 1.037 251 S CB -0.931 62.275 63.200 0.009 0.000 0.853 251 S HN 0.882 nan 8.310 nan 0.000 0.523 252 G N 3.486 112.332 108.800 0.078 0.000 2.454 252 G HA2 -0.251 3.710 3.960 0.002 0.000 0.225 252 G HA3 -0.251 3.710 3.960 0.002 0.000 0.225 252 G C 0.479 175.445 174.900 0.110 0.000 1.138 252 G CA 0.478 45.630 45.100 0.088 0.000 0.667 252 G HN 0.722 nan 8.290 nan 0.000 0.512 253 E N 1.114 121.385 120.200 0.118 0.000 2.416 253 E HA 0.253 4.604 4.350 0.002 0.000 0.189 253 E C 1.701 178.462 176.600 0.269 0.000 1.091 253 E CA 0.309 56.810 56.400 0.169 0.000 0.889 253 E CB 0.036 29.844 29.700 0.181 0.000 1.015 253 E HN 0.699 nan 8.360 nan 0.000 0.479 254 E N 0.797 121.135 120.200 0.230 0.000 2.085 254 E HA -0.203 4.149 4.350 0.002 0.000 0.194 254 E C 1.762 178.577 176.600 0.358 0.000 0.994 254 E CA 0.916 57.486 56.400 0.284 0.000 0.801 254 E CB 0.087 29.968 29.700 0.303 0.000 0.743 254 E HN 0.136 nan 8.360 nan 0.000 0.453 255 Q N 0.041 120.002 119.800 0.268 0.000 2.364 255 Q HA -0.081 4.260 4.340 0.002 0.000 0.207 255 Q C 1.898 178.009 176.000 0.185 0.000 0.970 255 Q CA 0.728 56.660 55.803 0.215 0.000 0.888 255 Q CB -0.073 28.747 28.738 0.137 0.000 0.951 255 Q HN 0.142 nan 8.270 nan 0.000 0.469 256 R N -0.643 119.961 120.500 0.174 0.000 2.152 256 R HA -0.082 4.259 4.340 0.002 0.000 0.232 256 R C 0.017 176.254 176.300 -0.104 0.000 1.117 256 R CA 0.671 56.767 56.100 -0.008 0.000 0.981 256 R CB 0.136 30.360 30.300 -0.128 0.000 0.870 256 R HN 0.121 nan 8.270 nan 0.000 0.451 257 Y N -0.755 119.633 120.300 0.146 0.000 2.308 257 Y HA 0.303 4.855 4.550 0.002 0.000 0.329 257 Y C 0.116 176.244 175.900 0.381 0.000 1.111 257 Y CA -0.316 57.927 58.100 0.238 0.000 1.179 257 Y CB 1.832 40.360 38.460 0.113 0.000 1.201 257 Y HN -0.196 nan 8.280 nan 0.000 0.483 258 T N 2.218 117.099 114.554 0.545 0.000 2.900 258 T HA 0.377 4.729 4.350 0.002 0.000 0.295 258 T C -1.284 173.420 174.700 0.006 0.000 1.044 258 T CA -0.639 61.584 62.100 0.205 0.000 0.995 258 T CB 1.427 70.259 68.868 -0.061 0.000 1.072 258 T HN 0.752 nan 8.240 nan 0.000 0.473 259 c N 3.377 121.656 118.600 -0.536 0.000 2.382 259 c HA 0.796 5.368 4.570 0.002 0.000 0.327 259 c C -1.412 172.289 174.090 -0.649 0.000 1.250 259 c CA -0.629 55.198 56.329 -0.836 0.000 1.707 259 c CB -0.667 41.081 42.510 -1.270 0.000 2.272 259 c HN 0.888 nan 8.230 nan 0.000 0.506 260 Y N 3.637 123.777 120.300 -0.266 0.000 2.376 260 Y HA 0.617 5.169 4.550 0.002 0.000 0.340 260 Y C 0.042 175.808 175.900 -0.223 0.000 0.965 260 Y CA -0.646 57.330 58.100 -0.206 0.000 1.078 260 Y CB 1.843 40.249 38.460 -0.090 0.000 1.193 260 Y HN 0.430 nan 8.280 nan 0.000 0.452 261 V N 3.494 123.314 119.914 -0.156 0.000 2.487 261 V HA 0.375 4.496 4.120 0.002 0.000 0.298 261 V C -1.088 174.856 176.094 -0.250 0.000 1.028 261 V CA -0.972 61.241 62.300 -0.146 0.000 0.860 261 V CB 1.303 33.048 31.823 -0.130 0.000 0.991 261 V HN 0.725 nan 8.190 nan 0.000 0.427 262 H N 3.482 122.544 119.070 -0.013 0.000 2.589 262 H HA 0.657 5.214 4.556 0.002 0.000 0.335 262 H C -0.580 174.749 175.328 0.001 0.000 1.019 262 H CA -0.287 55.759 56.048 -0.004 0.000 1.213 262 H CB 1.124 30.869 29.762 -0.030 0.000 1.472 262 H HN 0.717 nan 8.280 nan 0.000 0.508 263 H N 2.045 121.116 119.070 0.003 0.000 2.996 263 H HA 0.071 4.628 4.556 0.002 0.000 0.368 263 H C 0.251 175.585 175.328 0.009 0.000 1.185 263 H CA -0.560 55.467 56.048 -0.035 0.000 1.160 263 H CB 1.809 31.517 29.762 -0.089 0.000 1.820 263 H HN 0.951 nan 8.280 nan 0.000 0.547 264 E N 1.663 121.645 120.200 -0.363 0.000 2.515 264 E HA -0.006 4.346 4.350 0.002 0.000 0.201 264 E C 1.122 177.749 176.600 0.046 0.000 1.071 264 E CA 0.794 57.115 56.400 -0.131 0.000 0.880 264 E CB 0.129 29.724 29.700 -0.175 0.000 0.828 264 E HN 0.636 nan 8.360 nan 0.000 0.540 265 G N 0.916 109.876 108.800 0.266 0.000 2.744 265 G HA2 0.118 4.079 3.960 0.002 0.000 0.211 265 G HA3 0.118 4.079 3.960 0.002 0.000 0.211 265 G C 0.571 175.587 174.900 0.193 0.000 1.146 265 G CA -0.315 44.966 45.100 0.300 0.000 0.787 265 G HN 0.076 nan 8.290 nan 0.000 0.534 266 L N 0.504 121.830 121.223 0.172 0.000 2.375 266 L HA 0.263 4.605 4.340 0.002 0.000 0.271 266 L C 1.719 178.631 176.870 0.071 0.000 1.107 266 L CA -0.531 54.370 54.840 0.101 0.000 0.806 266 L CB 1.681 43.786 42.059 0.077 0.000 1.146 266 L HN -0.031 nan 8.230 nan 0.000 0.447 267 T N 0.502 115.088 114.554 0.053 0.000 2.857 267 T HA -0.052 4.300 4.350 0.002 0.000 0.266 267 T C 0.170 174.892 174.700 0.036 0.000 1.048 267 T CA 0.984 63.109 62.100 0.042 0.000 1.139 267 T CB -0.073 68.816 68.868 0.036 0.000 0.874 267 T HN 0.739 nan 8.240 nan 0.000 0.455 268 E N 0.569 120.787 120.200 0.030 0.000 2.375 268 E HA 0.385 4.737 4.350 0.002 0.000 0.280 268 E C -3.287 173.312 176.600 -0.002 0.000 0.972 268 E CA -2.378 54.037 56.400 0.024 0.000 0.782 268 E CB 1.288 31.002 29.700 0.024 0.000 1.229 268 E HN -0.108 nan 8.360 nan 0.000 0.439 269 P HA 0.026 nan 4.420 nan 0.000 0.267 269 P C -0.333 176.914 177.300 -0.089 0.000 1.200 269 P CA 0.026 63.031 63.100 -0.158 0.000 0.772 269 P CB 0.698 32.154 31.700 -0.406 0.000 0.855 270 L N 1.394 122.547 121.223 -0.115 0.000 2.357 270 L HA 0.555 4.897 4.340 0.002 0.000 0.273 270 L C 0.611 177.382 176.870 -0.166 0.000 1.080 270 L CA -0.745 54.035 54.840 -0.100 0.000 0.803 270 L CB 1.204 43.211 42.059 -0.086 0.000 1.174 270 L HN 0.410 nan 8.230 nan 0.000 0.443 271 A N 4.376 127.072 122.820 -0.207 0.000 2.545 271 A HA 0.587 4.909 4.320 0.002 0.000 0.300 271 A C -0.927 176.475 177.584 -0.304 0.000 1.252 271 A CA -0.498 51.276 52.037 -0.440 0.000 0.753 271 A CB 0.485 19.256 19.000 -0.380 0.000 1.144 271 A HN 0.377 nan 8.150 nan 0.000 0.457 272 L N 1.415 122.454 121.223 -0.306 0.000 2.343 272 L HA 0.616 4.958 4.340 0.002 0.000 0.275 272 L C 0.396 177.206 176.870 -0.100 0.000 1.056 272 L CA 0.070 54.812 54.840 -0.162 0.000 0.804 272 L CB 1.164 43.148 42.059 -0.127 0.000 1.203 272 L HN 0.695 nan 8.230 nan 0.000 0.440 273 K N 0.648 121.066 120.400 0.029 0.000 2.395 273 K HA 0.311 4.633 4.320 0.002 0.000 0.245 273 K C -1.423 175.326 176.600 0.247 0.000 1.017 273 K CA -0.765 55.627 56.287 0.176 0.000 0.852 273 K CB 2.254 34.831 32.500 0.128 0.000 1.311 273 K HN 0.422 nan 8.250 nan 0.000 0.452 274 W N 2.883 124.285 121.300 0.170 0.000 2.304 274 W HA 0.202 4.863 4.660 0.002 0.000 0.313 274 W C -0.127 176.426 176.519 0.058 0.000 1.323 274 W CA -0.140 57.283 57.345 0.130 0.000 1.223 274 W CB 0.459 30.011 29.460 0.152 0.000 1.237 274 W HN 0.337 nan 8.180 nan 0.000 0.535 275 R N 4.731 124.809 120.500 -0.703 0.000 2.349 275 R HA 0.587 4.928 4.340 0.002 0.000 0.299 275 R C -0.469 175.089 176.300 -1.237 0.000 1.027 275 R CA 0.157 55.844 56.100 -0.690 0.000 0.958 275 R CB 1.047 31.125 30.300 -0.370 0.000 1.047 275 R HN 0.765 nan 8.270 nan 0.000 0.468 276 S N 0.000 115.195 115.700 -0.842 0.000 2.498 276 S HA 0.000 4.471 4.470 0.002 0.000 0.327 276 S CA 0.000 57.773 58.200 -0.711 0.000 1.107 276 S CB 0.000 62.654 63.200 -0.910 0.000 0.593 276 S HN 0.000 nan 8.310 nan 0.000 0.517