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 2vcm_1_A DATA FIRST_RESID 3 DATA SEQUENCE SVSKANVPKI DVSPLFGDDQ AAKMRVAQQI DAASRDTGFF YAVNHGINVQ DATA SEQUENCE RLSQKTKEFH MSITPEEKWD LAIRAYNKEH QDQVRAGYYL SIPGKKAVES DATA SEQUENCE FCYLNPNFTP DHPRIQAKTP THEVNVWPDE TKHPGFQDFA EQYYWDVFGL DATA SEQUENCE SSALLKGYAL ALGKEENFFA RHFKPDDTLA SVVLIRYPYL DPYPEAAIKT DATA SEQUENCE AADGTKLSFE WHEDVSLITV LYQSNVQNLQ VETAAGYQDI EADDTGYLIN DATA SEQUENCE CGSYMAHLTN NYYKAPIHRV KWVNAERQSL PFFVNLGYDS VIDPFDPREP DATA SEQUENCE NGKSDREPLS YGDYLQNGLV SLINKNGQT 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.610 174.600 0.017 0.000 1.055 3 S CA 0.000 58.208 58.200 0.013 0.000 1.107 3 S CB 0.000 63.208 63.200 0.014 0.000 0.593 4 V N 4.000 123.925 119.914 0.019 0.000 2.385 4 V HA 0.543 8.908 4.120 7.074 0.000 0.269 4 V C 0.576 176.682 176.094 0.020 0.000 1.043 4 V CA -0.287 62.028 62.300 0.026 0.000 0.906 4 V CB 1.176 33.017 31.823 0.029 0.000 0.995 4 V HN 0.512 nan 8.190 nan 0.000 0.467 5 S N 4.940 120.653 115.700 0.021 0.000 2.713 5 S HA 0.647 9.362 4.470 7.074 0.000 0.277 5 S C -0.456 174.152 174.600 0.014 0.000 1.168 5 S CA -0.991 57.217 58.200 0.014 0.000 0.994 5 S CB 1.291 64.497 63.200 0.010 0.000 1.054 5 S HN 0.624 nan 8.310 nan 0.000 0.555 6 K N 0.174 120.580 120.400 0.010 0.000 2.270 6 K HA 0.646 9.210 4.320 7.074 0.000 0.255 6 K C -0.600 176.005 176.600 0.008 0.000 0.936 6 K CA -0.682 55.609 56.287 0.007 0.000 0.809 6 K CB 1.973 34.477 32.500 0.007 0.000 1.131 6 K HN 0.769 nan 8.250 nan 0.000 0.427 7 A N 2.547 125.368 122.820 0.002 0.000 2.425 7 A HA 0.067 8.632 4.320 7.074 0.000 0.249 7 A C 0.026 177.625 177.584 0.024 0.000 1.084 7 A CA -0.339 51.701 52.037 0.005 0.000 0.781 7 A CB 0.101 19.085 19.000 -0.026 0.000 1.019 7 A HN 0.859 nan 8.150 nan 0.000 0.490 8 N N 1.934 120.655 118.700 0.035 0.000 2.416 8 N HA 0.237 9.221 4.740 7.074 0.000 0.265 8 N C -1.204 174.354 175.510 0.079 0.000 1.195 8 N CA 0.081 53.161 53.050 0.051 0.000 0.943 8 N CB 0.387 38.899 38.487 0.040 0.000 1.115 8 N HN 0.282 nan 8.380 nan 0.000 0.481 9 V N 6.319 126.297 119.914 0.105 0.000 2.327 9 V HA 0.295 8.660 4.120 7.074 0.000 0.272 9 V C -2.025 174.193 176.094 0.206 0.000 1.019 9 V CA -1.369 61.023 62.300 0.153 0.000 0.814 9 V CB 1.069 32.967 31.823 0.124 0.000 1.040 9 V HN 0.636 nan 8.190 nan 0.000 0.440 10 P HA 0.262 nan 4.420 nan 0.000 0.271 10 P C -0.546 176.903 177.300 0.249 0.000 1.218 10 P CA -0.309 62.890 63.100 0.165 0.000 0.780 10 P CB 1.018 32.773 31.700 0.091 0.000 0.901 11 K N 2.442 122.966 120.400 0.206 0.000 2.248 11 K HA 0.458 9.022 4.320 7.074 0.000 0.281 11 K C -0.133 176.573 176.600 0.177 0.000 1.054 11 K CA -0.341 56.090 56.287 0.239 0.000 0.903 11 K CB 0.488 33.085 32.500 0.162 0.000 1.077 11 K HN 0.437 nan 8.250 nan 0.000 0.474 12 I N 2.365 123.066 120.570 0.218 0.000 2.389 12 I HA 0.064 8.478 4.170 7.074 0.000 0.288 12 I C -0.300 175.906 176.117 0.149 0.000 0.999 12 I CA -0.867 60.497 61.300 0.106 0.000 1.129 12 I CB 1.605 39.579 38.000 -0.044 0.000 1.288 12 I HN 0.533 nan 8.210 nan 0.000 0.444 13 D N 6.415 126.875 120.400 0.100 0.000 2.344 13 D HA 0.054 8.938 4.640 7.074 0.000 0.253 13 D C 0.927 177.297 176.300 0.118 0.000 1.255 13 D CA -0.125 53.943 54.000 0.114 0.000 0.894 13 D CB 1.493 42.340 40.800 0.077 0.000 1.067 13 D HN 0.397 nan 8.370 nan 0.000 0.492 14 V N 1.923 121.946 119.914 0.181 0.000 3.623 14 V HA -0.031 8.334 4.120 7.074 0.000 0.271 14 V C 1.909 178.149 176.094 0.243 0.000 1.248 14 V CA 0.828 63.237 62.300 0.182 0.000 1.156 14 V CB -0.761 31.201 31.823 0.232 0.000 0.870 14 V HN 0.491 nan 8.190 nan 0.000 0.453 15 S N 1.479 117.332 115.700 0.255 0.000 2.383 15 S HA -0.080 8.634 4.470 7.074 0.000 0.229 15 S C 0.002 174.774 174.600 0.287 0.000 1.030 15 S CA 1.638 60.031 58.200 0.323 0.000 1.002 15 S CB -2.061 61.236 63.200 0.162 0.000 0.829 15 S HN 0.581 nan 8.310 nan 0.000 0.467 16 P HA 0.014 nan 4.420 nan 0.000 0.221 16 P C 1.220 178.571 177.300 0.085 0.000 1.145 16 P CA 0.779 63.944 63.100 0.108 0.000 0.795 16 P CB -0.240 31.496 31.700 0.060 0.000 0.775 17 L N -2.973 118.269 121.223 0.032 0.000 2.456 17 L HA -0.059 8.525 4.340 7.074 0.000 0.224 17 L C 1.487 178.235 176.870 -0.204 0.000 1.148 17 L CA 0.915 55.688 54.840 -0.112 0.000 0.825 17 L CB -0.690 41.239 42.059 -0.217 0.000 0.937 17 L HN -0.030 nan 8.230 nan 0.000 0.450 18 F N -0.375 119.610 119.950 0.059 0.000 2.797 18 F HA 0.192 8.965 4.527 7.075 0.000 0.302 18 F C 1.552 177.381 175.800 0.048 0.000 1.130 18 F CA -0.095 57.939 58.000 0.057 0.000 1.387 18 F CB -0.026 39.008 39.000 0.057 0.000 1.107 18 F HN -0.041 nan 8.300 nan 0.000 0.577 19 G N -0.922 107.983 108.800 0.176 0.000 3.075 19 G HA2 0.285 8.490 3.960 7.074 0.000 0.253 19 G HA3 0.285 8.490 3.960 7.074 0.000 0.253 19 G C -0.423 174.524 174.900 0.077 0.000 1.353 19 G CA -0.401 44.773 45.100 0.123 0.000 1.051 19 G HN -0.034 nan 8.290 nan 0.000 0.553 20 D N -0.366 120.070 120.400 0.061 0.000 2.513 20 D HA 0.103 8.988 4.640 7.074 0.000 0.222 20 D C -0.473 175.847 176.300 0.034 0.000 1.210 20 D CA -0.093 53.934 54.000 0.043 0.000 0.825 20 D CB 1.046 41.870 40.800 0.039 0.000 1.037 20 D HN 0.255 nan 8.370 nan 0.000 0.506 21 D N 1.803 122.225 120.400 0.036 0.000 2.393 21 D HA 0.020 8.905 4.640 7.074 0.000 0.232 21 D C 1.299 177.613 176.300 0.023 0.000 1.192 21 D CA -0.051 53.966 54.000 0.028 0.000 0.882 21 D CB 0.982 41.800 40.800 0.030 0.000 1.038 21 D HN -0.170 nan 8.370 nan 0.000 0.499 22 Q N 2.861 122.671 119.800 0.018 0.000 2.123 22 Q HA -0.077 8.507 4.340 7.074 0.000 0.199 22 Q C 1.820 177.826 176.000 0.009 0.000 0.966 22 Q CA 1.138 56.949 55.803 0.013 0.000 0.845 22 Q CB -0.408 28.337 28.738 0.011 0.000 0.907 22 Q HN 0.630 nan 8.270 nan 0.000 0.439 23 A N 1.348 124.173 122.820 0.008 0.000 1.933 23 A HA -0.045 8.520 4.320 7.074 0.000 0.218 23 A C 2.363 179.950 177.584 0.006 0.000 1.175 23 A CA 1.808 53.848 52.037 0.005 0.000 0.628 23 A CB -0.644 18.359 19.000 0.005 0.000 0.814 23 A HN 0.352 nan 8.150 nan 0.000 0.444 24 A N -0.064 122.763 122.820 0.011 0.000 1.902 24 A HA -0.173 8.391 4.320 7.074 0.000 0.217 24 A C 2.083 179.671 177.584 0.008 0.000 1.181 24 A CA 1.895 53.939 52.037 0.012 0.000 0.623 24 A CB -0.434 18.579 19.000 0.022 0.000 0.818 24 A HN 0.550 nan 8.150 nan 0.000 0.443 25 K N -0.942 119.463 120.400 0.009 0.000 2.063 25 K HA -0.109 8.455 4.320 7.074 0.000 0.208 25 K C 2.062 178.657 176.600 -0.008 0.000 1.048 25 K CA 1.604 57.892 56.287 0.002 0.000 0.928 25 K CB -0.252 32.252 32.500 0.007 0.000 0.713 25 K HN 0.346 nan 8.250 nan 0.000 0.442 26 M N 0.603 120.200 119.600 -0.005 0.000 2.159 26 M HA -0.136 8.588 4.480 7.074 0.000 0.263 26 M C 1.902 178.191 176.300 -0.017 0.000 1.063 26 M CA 1.604 56.899 55.300 -0.008 0.000 1.110 26 M CB -0.763 31.835 32.600 -0.004 0.000 1.374 26 M HN 0.126 nan 8.290 nan 0.000 0.411 27 R N -0.594 119.897 120.500 -0.016 0.000 2.115 27 R HA -0.070 8.515 4.340 7.074 0.000 0.230 27 R C 2.234 178.508 176.300 -0.043 0.000 1.111 27 R CA 1.029 57.115 56.100 -0.023 0.000 0.976 27 R CB -0.466 29.827 30.300 -0.012 0.000 0.870 27 R HN 0.231 nan 8.270 nan 0.000 0.445 28 V N 1.043 120.929 119.914 -0.046 0.000 2.270 28 V HA -0.214 8.150 4.120 7.074 0.000 0.245 28 V C 2.505 178.520 176.094 -0.131 0.000 1.043 28 V CA 1.928 64.179 62.300 -0.081 0.000 1.014 28 V CB -0.759 31.030 31.823 -0.057 0.000 0.645 28 V HN 0.368 nan 8.190 nan 0.000 0.447 29 A N -0.552 122.213 122.820 -0.093 0.000 1.948 29 A HA -0.322 8.243 4.320 7.074 0.000 0.220 29 A C 2.258 179.788 177.584 -0.090 0.000 1.177 29 A CA 2.171 54.153 52.037 -0.091 0.000 0.636 29 A CB -0.604 18.382 19.000 -0.023 0.000 0.815 29 A HN 0.534 nan 8.150 nan 0.000 0.449 30 Q N -0.207 119.553 119.800 -0.066 0.000 2.084 30 Q HA -0.235 8.349 4.340 7.074 0.000 0.202 30 Q C 2.088 178.028 176.000 -0.100 0.000 0.978 30 Q CA 2.195 57.966 55.803 -0.052 0.000 0.844 30 Q CB -0.284 28.435 28.738 -0.032 0.000 0.898 30 Q HN 0.835 nan 8.270 nan 0.000 0.426 31 Q N -0.223 119.489 119.800 -0.147 0.000 2.119 31 Q HA -0.060 8.524 4.340 7.074 0.000 0.201 31 Q C 2.292 178.084 176.000 -0.346 0.000 0.972 31 Q CA 1.189 56.871 55.803 -0.202 0.000 0.847 31 Q CB 0.003 28.623 28.738 -0.196 0.000 0.903 31 Q HN 0.411 nan 8.270 nan 0.000 0.433 32 I N 0.840 121.130 120.570 -0.466 0.000 2.226 32 I HA -0.276 8.138 4.170 7.074 0.000 0.245 32 I C 2.039 177.876 176.117 -0.466 0.000 1.100 32 I CA 1.382 62.265 61.300 -0.695 0.000 1.374 32 I CB -0.261 37.279 38.000 -0.766 0.000 1.057 32 I HN 0.233 nan 8.210 nan 0.000 0.413 33 D N 1.007 121.262 120.400 -0.242 0.000 2.104 33 D HA -0.205 8.679 4.640 7.074 0.000 0.194 33 D C 2.178 178.396 176.300 -0.136 0.000 0.994 33 D CA 1.702 55.654 54.000 -0.080 0.000 0.830 33 D CB 0.058 40.929 40.800 0.118 0.000 0.959 33 D HN 0.300 nan 8.370 nan 0.000 0.452 34 A N 0.448 123.196 122.820 -0.119 0.000 1.877 34 A HA -0.005 8.560 4.320 7.074 0.000 0.216 34 A C 2.400 179.915 177.584 -0.115 0.000 1.186 34 A CA 2.368 54.349 52.037 -0.092 0.000 0.620 34 A CB -1.201 17.756 19.000 -0.072 0.000 0.822 34 A HN 0.351 nan 8.150 nan 0.000 0.443 35 A N -0.647 122.080 122.820 -0.155 0.000 1.902 35 A HA -0.065 8.500 4.320 7.074 0.000 0.217 35 A C 2.406 179.923 177.584 -0.111 0.000 1.181 35 A CA 2.064 54.047 52.037 -0.090 0.000 0.623 35 A CB -0.801 18.163 19.000 -0.060 0.000 0.818 35 A HN 0.461 nan 8.150 nan 0.000 0.443 36 S N -0.568 114.976 115.700 -0.261 0.000 2.423 36 S HA -0.047 8.668 4.470 7.074 0.000 0.231 36 S C 1.821 176.236 174.600 -0.307 0.000 1.014 36 S CA 0.705 58.667 58.200 -0.396 0.000 0.965 36 S CB -0.148 62.449 63.200 -1.005 0.000 0.785 36 S HN 0.490 nan 8.310 nan 0.000 0.495 37 R N 0.822 121.184 120.500 -0.231 0.000 2.317 37 R HA 0.243 8.827 4.340 7.074 0.000 0.208 37 R C 0.801 177.041 176.300 -0.099 0.000 0.914 37 R CA 0.307 56.310 56.100 -0.161 0.000 1.060 37 R CB -0.196 30.013 30.300 -0.151 0.000 1.015 37 R HN 0.401 nan 8.270 nan 0.000 0.498 38 D N -0.195 120.162 120.400 -0.072 0.000 2.825 38 D HA -0.049 8.836 4.640 7.074 0.000 0.249 38 D C 1.477 177.773 176.300 -0.006 0.000 1.286 38 D CA 1.350 55.331 54.000 -0.031 0.000 1.168 38 D CB -0.086 40.704 40.800 -0.016 0.000 0.926 38 D HN -0.000 nan 8.370 nan 0.000 0.216 39 T N -3.024 111.552 114.554 0.036 0.000 3.067 39 T HA 0.298 8.892 4.350 7.074 0.000 0.261 39 T C 1.547 176.323 174.700 0.127 0.000 1.110 39 T CA 1.045 63.199 62.100 0.090 0.000 1.113 39 T CB 0.066 69.016 68.868 0.138 0.000 0.917 39 T HN 0.623 nan 8.240 nan 0.000 0.499 40 G N 0.470 109.299 108.800 0.048 0.000 2.175 40 G HA2 -0.155 8.049 3.960 7.074 0.000 0.244 40 G HA3 -0.155 8.049 3.960 7.074 0.000 0.244 40 G C -0.163 174.617 174.900 -0.201 0.000 0.982 40 G CA -0.130 44.922 45.100 -0.080 0.000 0.641 40 G HN 0.549 nan 8.290 nan 0.000 0.527 41 F N 0.226 120.165 119.950 -0.020 0.000 2.546 41 F HA 0.807 9.584 4.527 7.084 0.000 0.320 41 F C 0.285 176.109 175.800 0.041 0.000 1.076 41 F CA -1.098 56.854 58.000 -0.080 0.000 0.928 41 F CB 1.672 40.577 39.000 -0.158 0.000 1.189 41 F HN 0.221 nan 8.300 nan 0.000 0.465 42 F N -0.211 119.751 119.950 0.021 0.000 2.643 42 F HA 0.661 9.432 4.527 7.073 0.000 0.314 42 F C -2.133 173.620 175.800 -0.079 0.000 1.096 42 F CA -1.842 56.156 58.000 -0.003 0.000 0.953 42 F CB 1.129 40.129 39.000 -0.000 0.000 1.345 42 F HN 0.303 nan 8.300 nan 0.000 0.468 43 Y N 1.639 122.110 120.300 0.285 0.000 2.335 43 Y HA 0.637 9.434 4.550 7.079 0.000 0.339 43 Y C 0.331 176.450 175.900 0.365 0.000 0.987 43 Y CA -0.845 57.380 58.100 0.209 0.000 1.140 43 Y CB 1.666 40.227 38.460 0.168 0.000 1.173 43 Y HN 0.939 nan 8.280 nan 0.000 0.486 44 A N 4.421 127.526 122.820 0.475 0.000 2.354 44 A HA 0.559 9.123 4.320 7.074 0.000 0.281 44 A C -0.293 177.615 177.584 0.541 0.000 1.174 44 A CA -0.414 51.930 52.037 0.512 0.000 0.828 44 A CB -0.359 18.898 19.000 0.427 0.000 1.099 44 A HN 0.654 nan 8.150 nan 0.000 0.516 45 V N 0.964 121.124 119.914 0.410 0.000 3.046 45 V HA 0.720 9.085 4.120 7.074 0.000 0.316 45 V C 0.392 176.585 176.094 0.165 0.000 1.104 45 V CA -0.796 61.679 62.300 0.292 0.000 1.006 45 V CB 1.464 33.399 31.823 0.186 0.000 1.058 45 V HN 0.982 nan 8.190 nan 0.000 0.440 46 N N 1.357 120.041 118.700 -0.027 0.000 2.738 46 N HA -0.215 8.769 4.740 7.074 0.000 0.249 46 N C 0.436 175.946 175.510 0.000 0.000 1.047 46 N CA 1.367 54.380 53.050 -0.063 0.000 0.707 46 N CB -1.287 37.217 38.487 0.029 0.000 0.937 46 N HN 1.272 nan 8.380 nan 0.000 0.545 47 H N -2.505 116.672 119.070 0.177 0.000 2.592 47 H HA 0.435 9.237 4.556 7.076 0.000 0.265 47 H C 1.702 177.058 175.328 0.047 0.000 0.955 47 H CA 0.933 57.105 56.048 0.206 0.000 1.175 47 H CB -0.021 29.909 29.762 0.280 0.000 1.433 47 H HN 0.317 nan 8.280 nan 0.000 0.537 48 G N 0.578 109.372 108.800 -0.009 0.000 2.184 48 G HA2 -0.293 7.911 3.960 7.074 0.000 0.264 48 G HA3 -0.293 7.911 3.960 7.074 0.000 0.264 48 G C 0.091 175.071 174.900 0.133 0.000 0.975 48 G CA 0.358 45.444 45.100 -0.024 0.000 0.642 48 G HN 0.454 nan 8.290 nan 0.000 0.536 49 I N 0.849 121.680 120.570 0.435 0.000 2.396 49 I HA 0.218 8.632 4.170 7.074 0.000 0.292 49 I C 0.322 176.628 176.117 0.315 0.000 0.999 49 I CA -0.928 60.575 61.300 0.337 0.000 1.310 49 I CB 1.284 39.480 38.000 0.327 0.000 1.404 49 I HN 0.040 nan 8.210 nan 0.000 0.496 50 N N 5.913 124.729 118.700 0.194 0.000 2.448 50 N HA 0.044 9.028 4.740 7.074 0.000 0.250 50 N C 0.629 176.185 175.510 0.076 0.000 1.136 50 N CA -0.168 52.956 53.050 0.124 0.000 0.953 50 N CB 1.014 39.555 38.487 0.089 0.000 1.251 50 N HN 0.530 nan 8.380 nan 0.000 0.502 51 V N 1.426 121.348 119.914 0.013 0.000 3.406 51 V HA 0.015 8.380 4.120 7.074 0.000 0.263 51 V C 1.585 177.516 176.094 -0.272 0.000 1.172 51 V CA 0.728 62.853 62.300 -0.292 0.000 1.140 51 V CB -0.344 31.122 31.823 -0.596 0.000 0.784 51 V HN 0.313 nan 8.190 nan 0.000 0.467 52 Q N 1.106 120.853 119.800 -0.089 0.000 2.079 52 Q HA -0.059 8.526 4.340 7.074 0.000 0.200 52 Q C 2.436 178.397 176.000 -0.065 0.000 0.974 52 Q CA 2.272 58.046 55.803 -0.048 0.000 0.840 52 Q CB -0.484 28.250 28.738 -0.007 0.000 0.898 52 Q HN 0.727 nan 8.270 nan 0.000 0.430 53 R N -0.052 120.417 120.500 -0.052 0.000 2.090 53 R HA -0.090 8.495 4.340 7.074 0.000 0.228 53 R C 1.998 178.217 176.300 -0.135 0.000 1.110 53 R CA 0.656 56.715 56.100 -0.069 0.000 0.973 53 R CB -0.270 30.029 30.300 -0.001 0.000 0.869 53 R HN 0.279 nan 8.270 nan 0.000 0.440 54 L N 0.580 121.767 121.223 -0.061 0.000 1.990 54 L HA -0.199 8.385 4.340 7.074 0.000 0.213 54 L C 2.271 179.073 176.870 -0.113 0.000 1.072 54 L CA 2.435 57.240 54.840 -0.059 0.000 0.755 54 L CB -0.917 40.974 42.059 -0.279 0.000 0.889 54 L HN 0.187 nan 8.230 nan 0.000 0.432 55 S N -1.828 113.804 115.700 -0.114 0.000 2.406 55 S HA -0.147 8.568 4.470 7.074 0.000 0.228 55 S C 1.866 176.457 174.600 -0.015 0.000 1.020 55 S CA 1.025 59.237 58.200 0.020 0.000 0.965 55 S CB -0.162 63.108 63.200 0.117 0.000 0.798 55 S HN 0.669 nan 8.310 nan 0.000 0.488 56 Q N 0.472 120.219 119.800 -0.087 0.000 2.016 56 Q HA -0.029 8.555 4.340 7.074 0.000 0.200 56 Q C 2.235 178.148 176.000 -0.145 0.000 0.978 56 Q CA 1.030 56.780 55.803 -0.088 0.000 0.833 56 Q CB -0.175 28.503 28.738 -0.099 0.000 0.895 56 Q HN 0.358 nan 8.270 nan 0.000 0.427 57 K N 0.196 120.385 120.400 -0.352 0.000 2.147 57 K HA -0.082 8.482 4.320 7.074 0.000 0.205 57 K C 2.081 178.540 176.600 -0.236 0.000 1.049 57 K CA 1.278 57.244 56.287 -0.535 0.000 0.936 57 K CB -0.407 31.130 32.500 -1.604 0.000 0.722 57 K HN 0.213 nan 8.250 nan 0.000 0.446 58 T N 1.338 115.824 114.554 -0.113 0.000 2.777 58 T HA -0.118 8.477 4.350 7.074 0.000 0.266 58 T C 1.932 176.704 174.700 0.121 0.000 1.040 58 T CA 1.329 63.511 62.100 0.137 0.000 1.141 58 T CB 0.019 69.005 68.868 0.197 0.000 0.868 58 T HN 0.294 nan 8.240 nan 0.000 0.444 59 K N 1.156 121.621 120.400 0.109 0.000 2.097 59 K HA -0.143 8.421 4.320 7.074 0.000 0.205 59 K C 2.398 179.061 176.600 0.105 0.000 1.050 59 K CA 1.492 57.863 56.287 0.140 0.000 0.938 59 K CB -0.028 32.531 32.500 0.097 0.000 0.718 59 K HN 0.581 nan 8.250 nan 0.000 0.442 60 E N -0.244 119.996 120.200 0.067 0.000 2.153 60 E HA -0.224 8.370 4.350 7.074 0.000 0.194 60 E C 1.919 178.576 176.600 0.096 0.000 0.988 60 E CA 0.932 57.365 56.400 0.056 0.000 0.811 60 E CB -0.475 29.244 29.700 0.030 0.000 0.746 60 E HN 0.320 nan 8.360 nan 0.000 0.466 61 F N 1.979 121.888 119.950 -0.069 0.000 2.060 61 F HA -0.070 8.701 4.527 7.073 0.000 0.295 61 F C 2.118 177.864 175.800 -0.089 0.000 1.120 61 F CA 1.993 59.869 58.000 -0.207 0.000 1.205 61 F CB -0.661 38.025 39.000 -0.523 0.000 0.986 61 F HN -0.013 nan 8.300 nan 0.000 0.470 62 H N -1.002 117.969 119.070 -0.166 0.000 2.390 62 H HA -0.193 8.606 4.556 7.072 0.000 0.298 62 H C 1.993 177.215 175.328 -0.177 0.000 1.106 62 H CA 1.564 57.485 56.048 -0.211 0.000 1.297 62 H CB 0.004 29.779 29.762 0.021 0.000 1.375 62 H HN 0.210 nan 8.280 nan 0.000 0.509 63 M N -0.195 119.420 119.600 0.025 0.000 2.447 63 M HA -0.021 8.703 4.480 7.074 0.000 0.264 63 M C 2.115 178.383 176.300 -0.053 0.000 1.095 63 M CA 0.842 56.140 55.300 -0.004 0.000 1.125 63 M CB -0.266 32.346 32.600 0.021 0.000 1.389 63 M HN 0.250 nan 8.290 nan 0.000 0.459 64 S N -1.014 114.642 115.700 -0.074 0.000 2.512 64 S HA 0.231 8.945 4.470 7.074 0.000 0.216 64 S C 0.713 175.263 174.600 -0.083 0.000 1.006 64 S CA -0.540 57.611 58.200 -0.083 0.000 0.915 64 S CB 0.120 63.260 63.200 -0.099 0.000 0.824 64 S HN 0.384 nan 8.310 nan 0.000 0.497 65 I N 4.032 124.517 120.570 -0.141 0.000 2.588 65 I HA 0.222 8.637 4.170 7.074 0.000 0.283 65 I C 0.437 176.419 176.117 -0.225 0.000 1.119 65 I CA 0.085 61.260 61.300 -0.209 0.000 1.419 65 I CB 1.183 38.803 38.000 -0.634 0.000 1.394 65 I HN 0.410 nan 8.210 nan 0.000 0.562 66 T N 3.722 118.173 114.554 -0.171 0.000 2.936 66 T HA 0.472 9.067 4.350 7.074 0.000 0.282 66 T C -2.003 172.570 174.700 -0.210 0.000 1.003 66 T CA -1.670 60.339 62.100 -0.151 0.000 1.005 66 T CB 1.441 70.261 68.868 -0.079 0.000 1.097 66 T HN 0.355 nan 8.240 nan 0.000 0.532 67 P HA -0.051 nan 4.420 nan 0.000 0.218 67 P C 1.442 178.629 177.300 -0.188 0.000 1.149 67 P CA 0.888 63.826 63.100 -0.271 0.000 0.817 67 P CB 0.097 31.712 31.700 -0.140 0.000 0.785 68 E N 0.588 120.787 120.200 -0.002 0.000 2.085 68 E HA -0.241 8.354 4.350 7.074 0.000 0.194 68 E C 1.706 178.354 176.600 0.081 0.000 0.994 68 E CA 1.269 57.746 56.400 0.127 0.000 0.801 68 E CB -0.309 29.444 29.700 0.088 0.000 0.743 68 E HN 0.270 nan 8.360 nan 0.000 0.453 69 E N 0.294 120.480 120.200 -0.024 0.000 2.106 69 E HA -0.160 8.435 4.350 7.074 0.000 0.192 69 E C 2.143 178.667 176.600 -0.127 0.000 0.984 69 E CA 0.990 57.363 56.400 -0.044 0.000 0.806 69 E CB 0.055 29.710 29.700 -0.076 0.000 0.750 69 E HN 0.223 nan 8.360 nan 0.000 0.458 70 K N 0.005 120.212 120.400 -0.322 0.000 2.057 70 K HA -0.135 8.429 4.320 7.074 0.000 0.206 70 K C 1.836 178.339 176.600 -0.161 0.000 1.050 70 K CA 1.254 57.246 56.287 -0.492 0.000 0.935 70 K CB -0.139 31.898 32.500 -0.773 0.000 0.715 70 K HN 0.226 nan 8.250 nan 0.000 0.439 71 W N 1.791 123.073 121.300 -0.029 0.000 2.358 71 W HA -0.174 8.730 4.660 7.073 0.000 0.303 71 W C 1.749 178.343 176.519 0.125 0.000 1.208 71 W CA 0.176 57.542 57.345 0.035 0.000 1.274 71 W CB -0.144 29.320 29.460 0.007 0.000 1.138 71 W HN 0.078 nan 8.180 nan 0.000 0.515 72 D N 0.029 120.633 120.400 0.339 0.000 2.218 72 D HA -0.110 8.774 4.640 7.074 0.000 0.204 72 D C 1.895 178.405 176.300 0.350 0.000 0.976 72 D CA 1.229 55.423 54.000 0.323 0.000 0.853 72 D CB -0.325 40.594 40.800 0.198 0.000 0.939 72 D HN 0.223 nan 8.370 nan 0.000 0.481 73 L N -0.088 121.304 121.223 0.283 0.000 2.640 73 L HA 0.293 8.877 4.340 7.074 0.000 0.230 73 L C 0.778 177.856 176.870 0.348 0.000 1.123 73 L CA -0.360 54.642 54.840 0.271 0.000 0.900 73 L CB 0.206 42.447 42.059 0.303 0.000 1.146 73 L HN -0.157 nan 8.230 nan 0.000 0.484 74 A N 1.607 124.687 122.820 0.434 0.000 2.511 74 A HA 0.268 8.832 4.320 7.074 0.000 0.242 74 A C 0.546 178.374 177.584 0.408 0.000 1.069 74 A CA -0.358 51.929 52.037 0.418 0.000 0.763 74 A CB -0.140 19.121 19.000 0.436 0.000 1.001 74 A HN 0.339 nan 8.150 nan 0.000 0.498 75 I N 0.233 120.939 120.570 0.227 0.000 3.194 75 I HA 0.218 8.632 4.170 7.074 0.000 0.283 75 I C 1.549 177.746 176.117 0.132 0.000 1.199 75 I CA -0.231 61.120 61.300 0.086 0.000 1.328 75 I CB 0.499 38.363 38.000 -0.227 0.000 1.404 75 I HN 0.903 nan 8.210 nan 0.000 0.618 76 R N 2.610 123.142 120.500 0.054 0.000 2.237 76 R HA -0.026 8.558 4.340 7.074 0.000 0.219 76 R C 1.679 177.947 176.300 -0.054 0.000 1.080 76 R CA 1.199 57.319 56.100 0.034 0.000 0.995 76 R CB -0.581 29.733 30.300 0.023 0.000 0.875 76 R HN 0.828 nan 8.270 nan 0.000 0.462 77 A N 0.532 123.257 122.820 -0.157 0.000 2.019 77 A HA -0.121 8.444 4.320 7.074 0.000 0.219 77 A C 0.972 178.251 177.584 -0.508 0.000 1.164 77 A CA 0.896 52.711 52.037 -0.370 0.000 0.644 77 A CB -0.431 18.237 19.000 -0.553 0.000 0.805 77 A HN 0.572 nan 8.150 nan 0.000 0.449 78 Y N -2.135 118.193 120.300 0.047 0.000 2.445 78 Y HA 0.291 9.084 4.550 7.072 0.000 0.247 78 Y C 0.545 176.568 175.900 0.205 0.000 1.129 78 Y CA -0.140 58.057 58.100 0.162 0.000 1.251 78 Y CB 0.666 39.238 38.460 0.187 0.000 1.176 78 Y HN 0.303 nan 8.280 nan 0.000 0.522 79 N N 0.435 119.242 118.700 0.178 0.000 2.629 79 N HA 0.126 9.110 4.740 7.074 0.000 0.277 79 N C -0.183 175.281 175.510 -0.077 0.000 1.188 79 N CA -0.181 52.877 53.050 0.014 0.000 0.835 79 N CB 1.057 39.493 38.487 -0.085 0.000 1.420 79 N HN 0.026 nan 8.380 nan 0.000 0.542 80 K N 1.103 121.454 120.400 -0.083 0.000 2.360 80 K HA -0.077 8.488 4.320 7.074 0.000 0.201 80 K C 0.664 177.229 176.600 -0.059 0.000 1.046 80 K CA 1.146 57.396 56.287 -0.062 0.000 0.940 80 K CB 0.360 32.821 32.500 -0.065 0.000 0.748 80 K HN 0.598 nan 8.250 nan 0.000 0.465 81 E N -0.269 119.852 120.200 -0.131 0.000 2.358 81 E HA -0.091 8.504 4.350 7.074 0.000 0.195 81 E C 0.060 176.720 176.600 0.100 0.000 1.010 81 E CA 0.546 56.904 56.400 -0.069 0.000 0.856 81 E CB 0.055 29.679 29.700 -0.128 0.000 0.795 81 E HN 0.515 nan 8.360 nan 0.000 0.504 82 H N 0.805 119.896 119.070 0.035 0.000 2.498 82 H HA 0.152 8.952 4.556 7.073 0.000 0.239 82 H C 0.891 176.230 175.328 0.019 0.000 1.586 82 H CA -0.672 55.399 56.048 0.038 0.000 1.164 82 H CB 0.436 30.235 29.762 0.063 0.000 1.597 82 H HN -0.008 nan 8.280 nan 0.000 0.516 83 Q N 0.404 120.277 119.800 0.121 0.000 2.291 83 Q HA -0.104 8.480 4.340 7.074 0.000 0.205 83 Q C 0.722 176.747 176.000 0.042 0.000 0.970 83 Q CA 0.928 56.766 55.803 0.059 0.000 0.876 83 Q CB 0.239 28.997 28.738 0.034 0.000 0.935 83 Q HN 0.651 nan 8.270 nan 0.000 0.455 84 D N 0.283 120.711 120.400 0.046 0.000 2.349 84 D HA -0.020 8.865 4.640 7.074 0.000 0.215 84 D C 0.032 176.341 176.300 0.016 0.000 1.016 84 D CA 0.369 54.383 54.000 0.022 0.000 0.870 84 D CB 0.226 41.034 40.800 0.014 0.000 0.917 84 D HN 0.257 nan 8.370 nan 0.000 0.524 85 Q N 0.758 120.576 119.800 0.030 0.000 2.571 85 Q HA 0.223 8.807 4.340 7.074 0.000 0.222 85 Q C 0.648 176.650 176.000 0.002 0.000 1.167 85 Q CA -0.255 55.558 55.803 0.017 0.000 0.966 85 Q CB 1.613 30.371 28.738 0.033 0.000 1.274 85 Q HN -0.037 nan 8.270 nan 0.000 0.552 86 V N 1.655 121.566 119.914 -0.005 0.000 2.672 86 V HA -0.033 8.331 4.120 7.074 0.000 0.242 86 V C 1.713 177.803 176.094 -0.007 0.000 1.059 86 V CA 1.148 63.437 62.300 -0.019 0.000 1.081 86 V CB 0.119 31.936 31.823 -0.010 0.000 0.752 86 V HN 0.558 nan 8.190 nan 0.000 0.472 87 R N 0.311 120.828 120.500 0.030 0.000 2.102 87 R HA 0.435 9.019 4.340 7.074 0.000 0.208 87 R C 0.958 177.336 176.300 0.130 0.000 1.131 87 R CA 0.729 56.884 56.100 0.092 0.000 1.054 87 R CB 0.044 30.379 30.300 0.058 0.000 0.954 87 R HN 0.386 nan 8.270 nan 0.000 0.465 88 A N 1.020 123.863 122.820 0.038 0.000 2.309 88 A HA 0.639 9.204 4.320 7.074 0.000 0.298 88 A C 0.192 177.753 177.584 -0.038 0.000 1.165 88 A CA 0.326 52.339 52.037 -0.039 0.000 0.821 88 A CB 0.810 19.753 19.000 -0.094 0.000 1.102 88 A HN 0.454 nan 8.150 nan 0.000 0.500 89 G N -0.007 108.733 108.800 -0.101 0.000 2.302 89 G HA2 0.215 8.419 3.960 7.074 0.000 0.276 89 G HA3 0.215 8.419 3.960 7.074 0.000 0.276 89 G C -1.292 173.794 174.900 0.311 0.000 1.316 89 G CA -0.632 44.511 45.100 0.072 0.000 0.988 89 G HN 1.041 nan 8.290 nan 0.000 0.479 90 Y N 0.239 120.751 120.300 0.353 0.000 2.323 90 Y HA 0.681 9.477 4.550 7.077 0.000 0.331 90 Y C -0.571 175.489 175.900 0.267 0.000 1.092 90 Y CA -0.303 58.045 58.100 0.413 0.000 1.150 90 Y CB 1.237 39.866 38.460 0.282 0.000 1.200 90 Y HN 0.444 nan 8.280 nan 0.000 0.472 91 Y N 6.079 126.255 120.300 -0.208 0.000 2.478 91 Y HA 0.335 9.128 4.550 7.071 0.000 0.329 91 Y C -0.890 174.754 175.900 -0.426 0.000 0.967 91 Y CA -1.232 56.765 58.100 -0.172 0.000 1.255 91 Y CB 0.291 38.715 38.460 -0.060 0.000 1.103 91 Y HN 0.412 nan 8.280 nan 0.000 0.497 92 L N 2.500 123.274 121.223 -0.749 0.000 2.439 92 L HA 0.299 8.883 4.340 7.074 0.000 0.269 92 L C 0.839 177.475 176.870 -0.389 0.000 1.179 92 L CA 0.037 54.560 54.840 -0.529 0.000 0.828 92 L CB 0.538 42.157 42.059 -0.734 0.000 1.106 92 L HN 0.647 nan 8.230 nan 0.000 0.467 93 S N 2.017 117.601 115.700 -0.194 0.000 2.624 93 S HA 0.668 9.383 4.470 7.074 0.000 0.263 93 S C -0.141 174.393 174.600 -0.110 0.000 1.287 93 S CA -0.629 57.496 58.200 -0.125 0.000 0.990 93 S CB 0.692 63.826 63.200 -0.109 0.000 0.950 93 S HN 0.398 nan 8.310 nan 0.000 0.561 94 I N 1.487 122.031 120.570 -0.043 0.000 2.521 94 I HA 0.326 8.741 4.170 7.074 0.000 0.277 94 I C -2.723 173.381 176.117 -0.022 0.000 1.054 94 I CA -2.323 58.974 61.300 -0.005 0.000 1.117 94 I CB 1.781 39.819 38.000 0.063 0.000 1.217 94 I HN 0.391 nan 8.210 nan 0.000 0.469 95 P HA 0.068 nan 4.420 nan 0.000 0.264 95 P C 1.003 178.282 177.300 -0.035 0.000 1.183 95 P CA 0.860 63.930 63.100 -0.050 0.000 0.763 95 P CB 0.689 32.363 31.700 -0.043 0.000 0.807 96 G N 2.177 110.944 108.800 -0.055 0.000 2.199 96 G HA2 -0.257 7.947 3.960 7.074 0.000 0.254 96 G HA3 -0.257 7.947 3.960 7.074 0.000 0.254 96 G C 1.012 175.895 174.900 -0.030 0.000 0.982 96 G CA 0.329 45.404 45.100 -0.041 0.000 0.632 96 G HN 0.518 nan 8.290 nan 0.000 0.529 97 K N -0.766 119.620 120.400 -0.023 0.000 2.585 97 K HA 0.222 8.787 4.320 7.074 0.000 0.198 97 K C 0.667 177.275 176.600 0.013 0.000 1.403 97 K CA 0.648 56.937 56.287 0.002 0.000 1.021 97 K CB 0.802 33.316 32.500 0.023 0.000 1.558 97 K HN 0.361 nan 8.250 nan 0.000 0.524 98 K N 0.668 121.072 120.400 0.007 0.000 2.507 98 K HA 0.497 9.061 4.320 7.074 0.000 0.252 98 K C 0.003 176.592 176.600 -0.018 0.000 0.943 98 K CA -0.078 56.228 56.287 0.031 0.000 0.808 98 K CB 1.893 34.434 32.500 0.068 0.000 1.142 98 K HN -0.021 nan 8.250 nan 0.000 0.426 99 A N 4.121 126.939 122.820 -0.002 0.000 1.887 99 A HA 0.073 8.638 4.320 7.074 0.000 0.212 99 A C 0.563 178.109 177.584 -0.064 0.000 1.198 99 A CA 0.405 52.405 52.037 -0.062 0.000 0.628 99 A CB -0.025 18.961 19.000 -0.024 0.000 0.847 99 A HN 0.459 nan 8.150 nan 0.000 0.449 100 V N 1.724 121.599 119.914 -0.064 0.000 2.843 100 V HA 0.329 8.693 4.120 7.074 0.000 0.305 100 V C -0.160 175.803 176.094 -0.218 0.000 1.065 100 V CA 0.159 62.303 62.300 -0.260 0.000 1.116 100 V CB 0.851 32.433 31.823 -0.401 0.000 0.968 100 V HN 0.719 nan 8.190 nan 0.000 0.487 101 E N 4.686 124.712 120.200 -0.290 0.000 2.393 101 E HA 0.808 9.403 4.350 7.074 0.000 0.273 101 E C -1.264 175.131 176.600 -0.343 0.000 0.918 101 E CA -0.800 55.443 56.400 -0.261 0.000 0.773 101 E CB 2.299 31.904 29.700 -0.158 0.000 1.275 101 E HN 0.735 nan 8.360 nan 0.000 0.451 102 S N 0.954 116.415 115.700 -0.398 0.000 2.588 102 S HA 0.670 9.384 4.470 7.074 0.000 0.269 102 S C -1.548 172.889 174.600 -0.272 0.000 1.157 102 S CA -0.999 57.048 58.200 -0.255 0.000 0.824 102 S CB 1.286 64.306 63.200 -0.299 0.000 1.126 102 S HN 0.597 nan 8.310 nan 0.000 0.464 103 F N 1.274 121.176 119.950 -0.080 0.000 2.536 103 F HA 0.704 9.479 4.527 7.080 0.000 0.322 103 F C -0.616 175.271 175.800 0.144 0.000 1.144 103 F CA -0.806 57.250 58.000 0.094 0.000 0.924 103 F CB 1.479 40.731 39.000 0.420 0.000 1.181 103 F HN 1.065 nan 8.300 nan 0.000 0.438 104 C N 8.210 127.234 119.300 -0.459 0.000 2.382 104 C HA 0.846 9.550 4.460 7.074 0.000 0.327 104 C C -1.202 173.501 174.990 -0.479 0.000 1.250 104 C CA -0.418 58.398 59.018 -0.338 0.000 1.707 104 C CB -0.354 27.283 27.740 -0.172 0.000 2.272 104 C HN 0.865 nan 8.230 nan 0.000 0.506 105 Y N 4.166 124.233 120.300 -0.388 0.000 2.581 105 Y HA 0.822 9.621 4.550 7.082 0.000 0.345 105 Y C -1.075 174.789 175.900 -0.061 0.000 1.036 105 Y CA -1.372 56.529 58.100 -0.333 0.000 1.042 105 Y CB 0.665 38.869 38.460 -0.426 0.000 1.289 105 Y HN 0.585 nan 8.280 nan 0.000 0.471 106 L N 1.106 122.333 121.223 0.006 0.000 2.491 106 L HA 0.403 8.988 4.340 7.074 0.000 0.264 106 L C 0.061 176.685 176.870 -0.411 0.000 1.053 106 L CA -1.551 53.262 54.840 -0.045 0.000 0.858 106 L CB 0.661 42.760 42.059 0.065 0.000 1.519 106 L HN 0.739 nan 8.230 nan 0.000 0.508 107 N N 1.460 119.737 118.700 -0.704 0.000 2.332 107 N HA -0.058 8.926 4.740 7.074 0.000 0.274 107 N C -1.943 173.102 175.510 -0.775 0.000 1.351 107 N CA -0.671 51.698 53.050 -1.134 0.000 0.875 107 N CB 0.896 38.512 38.487 -1.452 0.000 1.140 107 N HN 0.237 nan 8.380 nan 0.000 0.489 108 P HA -0.072 nan 4.420 nan 0.000 0.223 108 P C 0.456 177.764 177.300 0.015 0.000 1.144 108 P CA 0.890 63.904 63.100 -0.143 0.000 0.783 108 P CB 0.269 31.939 31.700 -0.049 0.000 0.771 109 N N -1.391 117.309 118.700 -0.001 0.000 2.515 109 N HA -0.021 8.964 4.740 7.074 0.000 0.185 109 N C 0.004 175.671 175.510 0.263 0.000 1.109 109 N CA 0.488 53.619 53.050 0.136 0.000 0.903 109 N CB -0.297 38.297 38.487 0.179 0.000 0.969 109 N HN 0.120 nan 8.380 nan 0.000 0.450 110 F N 2.090 122.037 119.950 -0.006 0.000 2.600 110 F HA 0.117 8.883 4.527 7.065 0.000 0.345 110 F C 1.433 177.260 175.800 0.045 0.000 1.271 110 F CA -0.879 57.070 58.000 -0.085 0.000 1.138 110 F CB -1.108 37.825 39.000 -0.113 0.000 1.449 110 F HN -0.196 nan 8.300 nan 0.000 0.645 111 T N -0.160 114.571 114.554 0.295 0.000 2.938 111 T HA 0.437 9.031 4.350 7.074 0.000 0.285 111 T C -1.938 172.862 174.700 0.166 0.000 1.028 111 T CA -2.321 59.900 62.100 0.201 0.000 1.005 111 T CB 2.184 71.153 68.868 0.168 0.000 1.157 111 T HN 0.002 nan 8.240 nan 0.000 0.550 112 P HA -0.023 nan 4.420 nan 0.000 0.220 112 P C 0.444 177.790 177.300 0.077 0.000 1.144 112 P CA 1.034 64.182 63.100 0.080 0.000 0.800 112 P CB 0.017 31.756 31.700 0.065 0.000 0.772 113 D N -3.444 117.012 120.400 0.093 0.000 2.368 113 D HA -0.004 8.881 4.640 7.074 0.000 0.218 113 D C 0.443 176.793 176.300 0.083 0.000 1.112 113 D CA 0.091 54.132 54.000 0.069 0.000 0.834 113 D CB -0.515 40.314 40.800 0.049 0.000 0.953 113 D HN 0.264 nan 8.370 nan 0.000 0.505 114 H N 2.076 121.172 119.070 0.043 0.000 2.683 114 H HA 0.058 8.859 4.556 7.075 0.000 0.339 114 H C -1.445 173.873 175.328 -0.018 0.000 1.081 114 H CA -1.234 54.843 56.048 0.049 0.000 1.432 114 H CB 1.886 31.725 29.762 0.129 0.000 1.462 114 H HN -0.149 nan 8.280 nan 0.000 0.557 115 P HA -0.154 nan 4.420 nan 0.000 0.218 115 P C 1.303 178.578 177.300 -0.041 0.000 1.148 115 P CA 1.014 64.048 63.100 -0.111 0.000 0.822 115 P CB 0.425 32.019 31.700 -0.178 0.000 0.784 116 R N -0.696 119.854 120.500 0.083 0.000 2.115 116 R HA 0.059 8.643 4.340 7.074 0.000 0.226 116 R C 2.291 178.403 176.300 -0.314 0.000 1.100 116 R CA 0.654 56.577 56.100 -0.296 0.000 0.980 116 R CB -0.898 28.937 30.300 -0.776 0.000 0.875 116 R HN 0.282 nan 8.270 nan 0.000 0.445 117 I N 0.727 121.215 120.570 -0.136 0.000 2.286 117 I HA -0.185 8.230 4.170 7.074 0.000 0.245 117 I C 2.325 178.402 176.117 -0.068 0.000 1.104 117 I CA 1.010 62.244 61.300 -0.111 0.000 1.397 117 I CB -0.761 37.220 38.000 -0.033 0.000 1.072 117 I HN 0.092 nan 8.210 nan 0.000 0.417 118 Q N 1.764 121.542 119.800 -0.037 0.000 2.119 118 Q HA -0.054 8.530 4.340 7.074 0.000 0.201 118 Q C 2.047 178.011 176.000 -0.060 0.000 0.972 118 Q CA 2.049 57.831 55.803 -0.035 0.000 0.847 118 Q CB -0.293 28.431 28.738 -0.023 0.000 0.903 118 Q HN 0.427 nan 8.270 nan 0.000 0.433 119 A N 0.203 122.967 122.820 -0.093 0.000 2.209 119 A HA -0.002 8.562 4.320 7.074 0.000 0.212 119 A C 0.208 177.719 177.584 -0.121 0.000 1.158 119 A CA 0.679 52.652 52.037 -0.107 0.000 0.742 119 A CB -0.342 18.577 19.000 -0.134 0.000 0.790 119 A HN 0.452 nan 8.150 nan 0.000 0.472 120 K N 0.206 120.531 120.400 -0.126 0.000 3.077 120 K HA -0.128 8.436 4.320 7.074 0.000 0.264 120 K C -0.586 175.923 176.600 -0.152 0.000 1.008 120 K CA 0.829 57.048 56.287 -0.113 0.000 0.740 120 K CB -2.609 29.851 32.500 -0.067 0.000 1.273 120 K HN 0.508 nan 8.250 nan 0.000 0.477 121 T N 2.179 116.573 114.554 -0.268 0.000 2.916 121 T HA 0.186 8.780 4.350 7.074 0.000 0.303 121 T C -2.012 172.584 174.700 -0.173 0.000 1.025 121 T CA -0.999 60.889 62.100 -0.354 0.000 1.142 121 T CB 0.678 69.112 68.868 -0.724 0.000 0.947 121 T HN 0.009 nan 8.240 nan 0.000 0.544 122 P HA 0.061 nan 4.420 nan 0.000 0.268 122 P C 1.023 178.384 177.300 0.101 0.000 1.208 122 P CA 0.569 63.683 63.100 0.023 0.000 0.777 122 P CB 0.200 31.957 31.700 0.096 0.000 0.875 123 T N -2.458 112.129 114.554 0.055 0.000 7.679 123 T HA -0.266 8.328 4.350 7.074 0.000 0.300 123 T C 0.061 174.659 174.700 -0.171 0.000 2.098 123 T CA 1.158 63.246 62.100 -0.019 0.000 3.313 123 T CB -2.895 65.993 68.868 0.032 0.000 1.898 123 T HN 0.618 nan 8.240 nan 0.000 1.144 124 H N 1.957 120.926 119.070 -0.169 0.000 2.488 124 H HA 0.840 9.645 4.556 7.081 0.000 0.322 124 H C 0.248 175.434 175.328 -0.235 0.000 1.078 124 H CA -0.349 55.468 56.048 -0.385 0.000 1.260 124 H CB 1.192 30.523 29.762 -0.719 0.000 1.425 124 H HN 0.605 nan 8.280 nan 0.000 0.471 125 E N 1.270 121.464 120.200 -0.009 0.000 2.408 125 E HA 0.397 8.992 4.350 7.074 0.000 0.275 125 E C -0.997 175.678 176.600 0.125 0.000 0.935 125 E CA -1.088 55.335 56.400 0.038 0.000 0.775 125 E CB 2.857 32.581 29.700 0.041 0.000 1.277 125 E HN 0.186 nan 8.360 nan 0.000 0.455 126 V N 2.726 122.692 119.914 0.086 0.000 2.432 126 V HA 0.129 8.494 4.120 7.074 0.000 0.275 126 V C 0.090 176.219 176.094 0.057 0.000 1.043 126 V CA -0.846 61.525 62.300 0.118 0.000 0.925 126 V CB 0.780 32.661 31.823 0.098 0.000 0.985 126 V HN 0.562 nan 8.190 nan 0.000 0.466 127 N N 2.849 121.579 118.700 0.049 0.000 2.395 127 N HA 0.138 9.122 4.740 7.074 0.000 0.246 127 N C -0.241 175.131 175.510 -0.230 0.000 1.246 127 N CA 0.037 52.994 53.050 -0.154 0.000 0.879 127 N CB 1.187 39.551 38.487 -0.205 0.000 1.098 127 N HN 0.631 nan 8.380 nan 0.000 0.444 128 V N -1.056 118.629 119.914 -0.382 0.000 2.581 128 V HA 0.755 9.119 4.120 7.074 0.000 0.303 128 V C -0.846 175.053 176.094 -0.325 0.000 1.041 128 V CA -0.949 61.228 62.300 -0.206 0.000 0.907 128 V CB 1.076 32.870 31.823 -0.049 0.000 0.994 128 V HN 0.571 nan 8.190 nan 0.000 0.442 129 W N 2.758 124.192 121.300 0.222 0.000 2.950 129 W HA 0.725 9.629 4.660 7.075 0.000 0.340 129 W C -2.234 174.361 176.519 0.125 0.000 1.139 129 W CA -1.709 55.755 57.345 0.198 0.000 1.188 129 W CB 1.774 31.308 29.460 0.122 0.000 1.426 129 W HN 0.514 nan 8.180 nan 0.000 0.531 130 P HA 0.004 nan 4.420 nan 0.000 0.273 130 P C -0.531 176.907 177.300 0.230 0.000 1.250 130 P CA -0.101 63.102 63.100 0.172 0.000 0.793 130 P CB 0.822 32.475 31.700 -0.077 0.000 1.011 131 D N -0.090 120.434 120.400 0.207 0.000 2.487 131 D HA -0.086 8.798 4.640 7.074 0.000 0.243 131 D C 1.308 177.727 176.300 0.199 0.000 1.154 131 D CA 0.208 54.318 54.000 0.182 0.000 0.876 131 D CB 0.508 41.396 40.800 0.147 0.000 1.161 131 D HN 0.316 nan 8.370 nan 0.000 0.478 132 E N 1.975 122.263 120.200 0.146 0.000 2.160 132 E HA -0.220 8.374 4.350 7.074 0.000 0.195 132 E C 1.731 178.389 176.600 0.098 0.000 0.991 132 E CA 2.139 58.613 56.400 0.123 0.000 0.810 132 E CB -0.201 29.541 29.700 0.070 0.000 0.742 132 E HN 0.663 nan 8.360 nan 0.000 0.466 133 T N -1.969 112.629 114.554 0.073 0.000 2.904 133 T HA -0.042 8.553 4.350 7.074 0.000 0.267 133 T C 1.699 176.402 174.700 0.005 0.000 1.059 133 T CA 1.073 63.194 62.100 0.035 0.000 1.137 133 T CB -0.169 68.715 68.868 0.026 0.000 0.879 133 T HN 0.113 nan 8.240 nan 0.000 0.467 134 K N 0.270 120.680 120.400 0.016 0.000 2.296 134 K HA 0.041 8.606 4.320 7.074 0.000 0.200 134 K C 0.465 176.836 176.600 -0.383 0.000 1.048 134 K CA 0.684 56.896 56.287 -0.125 0.000 0.966 134 K CB 0.107 32.573 32.500 -0.056 0.000 0.754 134 K HN 0.559 nan 8.250 nan 0.000 0.466 135 H N 0.661 119.758 119.070 0.045 0.000 2.429 135 H HA 0.192 8.993 4.556 7.075 0.000 0.231 135 H C -2.646 172.745 175.328 0.105 0.000 1.416 135 H CA -2.067 54.022 56.048 0.068 0.000 1.443 135 H CB 0.741 30.543 29.762 0.067 0.000 1.591 135 H HN 0.018 nan 8.280 nan 0.000 0.507 136 P HA 0.006 nan 4.420 nan 0.000 0.264 136 P C 1.243 178.613 177.300 0.117 0.000 1.193 136 P CA 1.119 64.274 63.100 0.092 0.000 0.763 136 P CB 0.909 32.633 31.700 0.040 0.000 0.810 137 G N 2.891 111.748 108.800 0.095 0.000 2.205 137 G HA2 -0.388 7.816 3.960 7.074 0.000 0.261 137 G HA3 -0.388 7.816 3.960 7.074 0.000 0.261 137 G C 0.622 175.598 174.900 0.126 0.000 0.980 137 G CA 0.304 45.451 45.100 0.078 0.000 0.632 137 G HN 0.492 nan 8.290 nan 0.000 0.533 138 F N 1.202 121.175 119.950 0.038 0.000 2.102 138 F HA 0.001 8.772 4.527 7.073 0.000 0.298 138 F C 2.636 178.383 175.800 -0.088 0.000 1.105 138 F CA 2.685 60.722 58.000 0.061 0.000 1.239 138 F CB -0.285 38.732 39.000 0.028 0.000 0.991 138 F HN 0.343 nan 8.300 nan 0.000 0.474 139 Q N -0.015 119.568 119.800 -0.361 0.000 2.124 139 Q HA -0.212 8.372 4.340 7.074 0.000 0.202 139 Q C 1.738 177.278 176.000 -0.767 0.000 0.977 139 Q CA 1.964 57.185 55.803 -0.969 0.000 0.850 139 Q CB -0.235 27.905 28.738 -0.997 0.000 0.901 139 Q HN 0.379 nan 8.270 nan 0.000 0.429 140 D N 0.001 120.169 120.400 -0.386 0.000 2.117 140 D HA -0.160 8.724 4.640 7.074 0.000 0.197 140 D C 1.532 177.712 176.300 -0.200 0.000 0.987 140 D CA 0.997 54.851 54.000 -0.243 0.000 0.829 140 D CB -0.433 40.304 40.800 -0.106 0.000 0.961 140 D HN 0.328 nan 8.370 nan 0.000 0.460 141 F N 1.695 121.487 119.950 -0.263 0.000 2.095 141 F HA -0.164 8.609 4.527 7.076 0.000 0.298 141 F C 2.086 177.770 175.800 -0.193 0.000 1.104 141 F CA 1.861 59.746 58.000 -0.191 0.000 1.232 141 F CB -0.543 38.352 39.000 -0.175 0.000 0.987 141 F HN -0.053 nan 8.300 nan 0.000 0.475 142 A N 0.107 122.257 122.820 -1.117 0.000 1.929 142 A HA -0.103 8.461 4.320 7.074 0.000 0.216 142 A C 2.145 179.454 177.584 -0.458 0.000 1.176 142 A CA 1.516 52.909 52.037 -1.073 0.000 0.628 142 A CB -0.840 17.441 19.000 -1.198 0.000 0.816 142 A HN 0.588 nan 8.150 nan 0.000 0.444 143 E N -0.668 119.254 120.200 -0.463 0.000 2.072 143 E HA -0.236 8.358 4.350 7.074 0.000 0.191 143 E C 2.247 178.783 176.600 -0.107 0.000 0.985 143 E CA 1.245 57.507 56.400 -0.229 0.000 0.801 143 E CB -0.181 29.382 29.700 -0.229 0.000 0.750 143 E HN 0.785 nan 8.360 nan 0.000 0.452 144 Q N 0.132 119.886 119.800 -0.077 0.000 2.084 144 Q HA -0.240 8.344 4.340 7.074 0.000 0.202 144 Q C 2.080 178.089 176.000 0.014 0.000 0.978 144 Q CA 1.413 57.248 55.803 0.053 0.000 0.844 144 Q CB -0.193 28.575 28.738 0.050 0.000 0.898 144 Q HN 0.317 nan 8.270 nan 0.000 0.426 145 Y N 0.094 120.260 120.300 -0.223 0.000 2.165 145 Y HA -0.328 8.466 4.550 7.073 0.000 0.286 145 Y C 1.905 177.687 175.900 -0.196 0.000 1.155 145 Y CA 1.952 59.927 58.100 -0.210 0.000 1.164 145 Y CB -0.772 37.463 38.460 -0.375 0.000 0.978 145 Y HN 0.295 nan 8.280 nan 0.000 0.513 146 Y N -0.952 119.079 120.300 -0.449 0.000 2.114 146 Y HA -0.345 8.448 4.550 7.073 0.000 0.282 146 Y C 1.918 177.371 175.900 -0.746 0.000 1.165 146 Y CA 2.355 60.036 58.100 -0.698 0.000 1.148 146 Y CB -0.778 37.264 38.460 -0.696 0.000 0.972 146 Y HN 0.209 nan 8.280 nan 0.000 0.504 147 W N 0.046 121.345 121.300 -0.001 0.000 2.467 147 W HA -0.102 8.803 4.660 7.075 0.000 0.275 147 W C 2.015 178.477 176.519 -0.095 0.000 1.239 147 W CA 0.408 57.731 57.345 -0.038 0.000 1.266 147 W CB -0.161 29.268 29.460 -0.052 0.000 1.112 147 W HN 0.036 nan 8.180 nan 0.000 0.576 148 D N -0.023 120.358 120.400 -0.031 0.000 2.097 148 D HA -0.173 8.711 4.640 7.074 0.000 0.197 148 D C 2.273 178.418 176.300 -0.258 0.000 0.984 148 D CA 1.274 55.221 54.000 -0.088 0.000 0.826 148 D CB -0.786 39.964 40.800 -0.082 0.000 0.973 148 D HN -0.004 nan 8.370 nan 0.000 0.460 149 V N 0.183 119.688 119.914 -0.683 0.000 2.667 149 V HA -0.145 8.219 4.120 7.074 0.000 0.252 149 V C 1.964 177.641 176.094 -0.694 0.000 1.065 149 V CA 0.955 62.728 62.300 -0.880 0.000 1.083 149 V CB -0.446 30.546 31.823 -1.385 0.000 0.692 149 V HN 0.086 nan 8.190 nan 0.000 0.468 150 F N 1.652 121.182 119.950 -0.701 0.000 2.095 150 F HA -0.077 8.695 4.527 7.075 0.000 0.298 150 F C 2.150 178.028 175.800 0.130 0.000 1.104 150 F CA 2.207 60.136 58.000 -0.118 0.000 1.232 150 F CB -0.786 38.229 39.000 0.024 0.000 0.987 150 F HN 0.221 nan 8.300 nan 0.000 0.475 151 G N 0.323 109.319 108.800 0.326 0.000 2.418 151 G HA2 -0.290 7.915 3.960 7.074 0.000 0.217 151 G HA3 -0.290 7.915 3.960 7.074 0.000 0.217 151 G C 1.533 176.564 174.900 0.217 0.000 1.158 151 G CA 0.940 46.228 45.100 0.314 0.000 0.771 151 G HN 0.432 nan 8.290 nan 0.000 0.545 152 L N 1.156 122.460 121.223 0.135 0.000 2.046 152 L HA 0.017 8.601 4.340 7.074 0.000 0.208 152 L C 2.846 179.703 176.870 -0.022 0.000 1.077 152 L CA 2.413 57.330 54.840 0.129 0.000 0.747 152 L CB -0.704 41.323 42.059 -0.052 0.000 0.896 152 L HN 0.160 nan 8.230 nan 0.000 0.432 153 S N -1.051 114.613 115.700 -0.061 0.000 2.368 153 S HA -0.209 8.505 4.470 7.074 0.000 0.225 153 S C 2.108 176.639 174.600 -0.114 0.000 1.030 153 S CA 1.414 59.560 58.200 -0.089 0.000 0.999 153 S CB -0.518 62.667 63.200 -0.026 0.000 0.844 153 S HN 0.649 nan 8.310 nan 0.000 0.459 154 S N 1.345 117.026 115.700 -0.032 0.000 2.370 154 S HA -0.113 8.602 4.470 7.074 0.000 0.226 154 S C 2.070 176.655 174.600 -0.024 0.000 1.033 154 S CA 1.260 59.476 58.200 0.027 0.000 1.011 154 S CB -0.504 62.747 63.200 0.085 0.000 0.852 154 S HN 0.535 nan 8.310 nan 0.000 0.457 155 A N 1.683 124.420 122.820 -0.139 0.000 1.858 155 A HA -0.009 8.556 4.320 7.074 0.000 0.216 155 A C 2.208 179.703 177.584 -0.149 0.000 1.190 155 A CA 1.649 53.498 52.037 -0.313 0.000 0.617 155 A CB -1.055 17.416 19.000 -0.882 0.000 0.827 155 A HN 0.568 nan 8.150 nan 0.000 0.443 156 L N -0.582 120.597 121.223 -0.073 0.000 2.051 156 L HA -0.254 8.330 4.340 7.074 0.000 0.214 156 L C 2.577 179.579 176.870 0.220 0.000 1.076 156 L CA 1.428 56.324 54.840 0.094 0.000 0.758 156 L CB -0.632 41.518 42.059 0.152 0.000 0.890 156 L HN 0.398 nan 8.230 nan 0.000 0.433 157 L N -0.612 120.697 121.223 0.142 0.000 2.191 157 L HA -0.205 8.379 4.340 7.074 0.000 0.212 157 L C 2.591 179.668 176.870 0.345 0.000 1.103 157 L CA 1.179 56.158 54.840 0.231 0.000 0.769 157 L CB -0.431 41.678 42.059 0.083 0.000 0.908 157 L HN 0.271 nan 8.230 nan 0.000 0.438 158 K N 0.033 120.550 120.400 0.195 0.000 2.057 158 K HA -0.105 8.459 4.320 7.074 0.000 0.207 158 K C 2.180 178.873 176.600 0.155 0.000 1.049 158 K CA 1.265 57.647 56.287 0.158 0.000 0.931 158 K CB -0.459 32.076 32.500 0.059 0.000 0.714 158 K HN 0.367 nan 8.250 nan 0.000 0.440 159 G N 0.440 109.303 108.800 0.106 0.000 2.446 159 G HA2 -0.263 7.941 3.960 7.074 0.000 0.217 159 G HA3 -0.263 7.941 3.960 7.074 0.000 0.217 159 G C 1.257 176.218 174.900 0.101 0.000 1.168 159 G CA 0.856 45.979 45.100 0.039 0.000 0.771 159 G HN 0.242 nan 8.290 nan 0.000 0.551 160 Y N 1.241 121.667 120.300 0.210 0.000 2.224 160 Y HA 0.002 8.811 4.550 7.098 0.000 0.289 160 Y C 3.169 179.362 175.900 0.487 0.000 1.146 160 Y CA 1.010 59.318 58.100 0.345 0.000 1.182 160 Y CB -0.150 38.476 38.460 0.277 0.000 0.983 160 Y HN 0.279 nan 8.280 nan 0.000 0.524 161 A N 0.035 123.237 122.820 0.637 0.000 1.858 161 A HA -0.165 8.400 4.320 7.074 0.000 0.216 161 A C 2.185 179.852 177.584 0.139 0.000 1.190 161 A CA 1.628 53.875 52.037 0.349 0.000 0.617 161 A CB -1.080 18.065 19.000 0.242 0.000 0.827 161 A HN 0.464 nan 8.150 nan 0.000 0.443 162 L N -0.753 120.547 121.223 0.128 0.000 2.141 162 L HA -0.169 8.415 4.340 7.074 0.000 0.209 162 L C 3.051 179.962 176.870 0.069 0.000 1.094 162 L CA 0.852 55.724 54.840 0.053 0.000 0.763 162 L CB -0.558 41.524 42.059 0.039 0.000 0.908 162 L HN 0.449 nan 8.230 nan 0.000 0.437 163 A N 0.071 122.973 122.820 0.135 0.000 1.978 163 A HA -0.153 8.411 4.320 7.074 0.000 0.220 163 A C 2.063 179.777 177.584 0.216 0.000 1.170 163 A CA 1.480 53.625 52.037 0.181 0.000 0.636 163 A CB -0.528 18.621 19.000 0.247 0.000 0.810 163 A HN 0.427 nan 8.150 nan 0.000 0.448 164 L N -1.446 119.887 121.223 0.184 0.000 2.628 164 L HA 0.280 8.864 4.340 7.074 0.000 0.229 164 L C 1.496 178.325 176.870 -0.069 0.000 1.137 164 L CA 0.477 55.360 54.840 0.072 0.000 0.909 164 L CB 0.131 42.274 42.059 0.140 0.000 1.137 164 L HN 0.563 nan 8.230 nan 0.000 0.470 165 G N -0.382 108.373 108.800 -0.075 0.000 2.141 165 G HA2 -0.215 7.989 3.960 7.074 0.000 0.242 165 G HA3 -0.215 7.989 3.960 7.074 0.000 0.242 165 G C 0.242 174.999 174.900 -0.239 0.000 0.982 165 G CA -0.143 44.874 45.100 -0.139 0.000 0.662 165 G HN 0.152 nan 8.290 nan 0.000 0.527 166 K N 0.844 121.059 120.400 -0.309 0.000 2.106 166 K HA 0.522 9.086 4.320 7.074 0.000 0.246 166 K C 0.759 177.252 176.600 -0.177 0.000 0.987 166 K CA -0.477 55.565 56.287 -0.408 0.000 0.904 166 K CB 1.123 33.103 32.500 -0.867 0.000 1.071 166 K HN 0.594 nan 8.250 nan 0.000 0.453 167 E N 0.132 120.266 120.200 -0.111 0.000 2.418 167 E HA -0.073 8.522 4.350 7.074 0.000 0.261 167 E C 0.664 177.284 176.600 0.032 0.000 1.070 167 E CA 0.252 56.639 56.400 -0.022 0.000 0.931 167 E CB 0.304 30.003 29.700 -0.001 0.000 0.954 167 E HN 0.592 nan 8.360 nan 0.000 0.439 168 E N 1.884 122.111 120.200 0.046 0.000 2.347 168 E HA -0.203 8.392 4.350 7.074 0.000 0.196 168 E C 0.401 177.071 176.600 0.117 0.000 1.008 168 E CA 1.185 57.633 56.400 0.080 0.000 0.852 168 E CB -0.347 29.390 29.700 0.061 0.000 0.783 168 E HN 0.620 nan 8.360 nan 0.000 0.505 169 N N -0.207 118.550 118.700 0.096 0.000 2.383 169 N HA 0.066 9.051 4.740 7.074 0.000 0.192 169 N C 0.616 176.183 175.510 0.095 0.000 1.141 169 N CA -0.160 52.947 53.050 0.095 0.000 0.851 169 N CB -0.075 38.442 38.487 0.051 0.000 0.976 169 N HN 0.117 nan 8.380 nan 0.000 0.465 170 F N 0.476 120.376 119.950 -0.083 0.000 2.120 170 F HA -0.182 8.587 4.527 7.069 0.000 0.300 170 F C 1.121 176.834 175.800 -0.146 0.000 1.095 170 F CA 1.696 59.570 58.000 -0.210 0.000 1.249 170 F CB -0.060 38.672 39.000 -0.447 0.000 0.995 170 F HN 0.021 nan 8.300 nan 0.000 0.480 171 F N -0.696 119.407 119.950 0.255 0.000 2.274 171 F HA 0.179 8.957 4.527 7.085 0.000 0.288 171 F C 2.493 178.385 175.800 0.155 0.000 1.069 171 F CA 0.553 58.664 58.000 0.185 0.000 1.343 171 F CB -1.123 37.990 39.000 0.188 0.000 1.089 171 F HN -0.068 nan 8.300 nan 0.000 0.517 172 A N 1.281 124.294 122.820 0.322 0.000 2.019 172 A HA -0.208 8.357 4.320 7.074 0.000 0.219 172 A C 2.166 179.868 177.584 0.196 0.000 1.164 172 A CA 1.646 53.837 52.037 0.258 0.000 0.644 172 A CB -0.915 18.209 19.000 0.205 0.000 0.805 172 A HN 0.503 nan 8.150 nan 0.000 0.449 173 R N -1.570 118.965 120.500 0.059 0.000 2.280 173 R HA -0.066 8.519 4.340 7.074 0.000 0.207 173 R C 0.893 177.082 176.300 -0.185 0.000 1.043 173 R CA 1.434 57.481 56.100 -0.088 0.000 1.006 173 R CB -0.505 29.671 30.300 -0.207 0.000 0.885 173 R HN 0.594 nan 8.270 nan 0.000 0.467 174 H N -0.600 118.546 119.070 0.127 0.000 2.551 174 H HA 0.122 8.928 4.556 7.084 0.000 0.271 174 H C -0.716 174.744 175.328 0.221 0.000 0.984 174 H CA -0.098 56.028 56.048 0.130 0.000 1.164 174 H CB 0.229 30.042 29.762 0.084 0.000 1.437 174 H HN 0.142 nan 8.280 nan 0.000 0.550 175 F N 2.354 122.391 119.950 0.146 0.000 2.359 175 F HA 0.334 9.109 4.527 7.080 0.000 0.369 175 F C -0.631 175.364 175.800 0.325 0.000 1.084 175 F CA -0.771 57.316 58.000 0.145 0.000 1.096 175 F CB 0.403 39.399 39.000 -0.006 0.000 1.335 175 F HN -0.261 nan 8.300 nan 0.000 0.457 176 K N 6.470 126.983 120.400 0.188 0.000 2.422 176 K HA 0.361 8.926 4.320 7.074 0.000 0.251 176 K C -2.266 174.393 176.600 0.097 0.000 0.933 176 K CA -1.854 54.547 56.287 0.189 0.000 0.798 176 K CB 2.208 34.795 32.500 0.145 0.000 1.238 176 K HN 0.176 nan 8.250 nan 0.000 0.428 177 P HA -0.209 nan 4.420 nan 0.000 0.220 177 P C 0.537 177.844 177.300 0.013 0.000 1.148 177 P CA 1.199 64.148 63.100 -0.251 0.000 0.803 177 P CB 0.161 31.481 31.700 -0.634 0.000 0.782 178 D N -0.306 120.126 120.400 0.054 0.000 2.224 178 D HA -0.156 8.728 4.640 7.074 0.000 0.205 178 D C 0.656 177.180 176.300 0.373 0.000 0.965 178 D CA 1.333 55.438 54.000 0.176 0.000 0.852 178 D CB -0.331 40.546 40.800 0.128 0.000 0.947 178 D HN 0.248 nan 8.370 nan 0.000 0.494 179 D N -0.706 119.889 120.400 0.325 0.000 2.516 179 D HA -0.008 8.876 4.640 7.074 0.000 0.241 179 D C 0.275 176.825 176.300 0.417 0.000 1.246 179 D CA -0.359 53.921 54.000 0.467 0.000 0.808 179 D CB -0.613 40.435 40.800 0.414 0.000 1.147 179 D HN -0.037 nan 8.370 nan 0.000 0.527 180 T N 0.795 115.515 114.554 0.276 0.000 2.928 180 T HA 0.142 8.736 4.350 7.074 0.000 0.305 180 T C 1.121 175.975 174.700 0.257 0.000 1.035 180 T CA -0.111 62.146 62.100 0.262 0.000 1.145 180 T CB 0.357 69.385 68.868 0.267 0.000 0.963 180 T HN 0.156 nan 8.240 nan 0.000 0.545 181 L N 3.822 125.182 121.223 0.228 0.000 2.612 181 L HA 0.318 8.902 4.340 7.074 0.000 0.230 181 L C 1.634 178.583 176.870 0.132 0.000 1.140 181 L CA -0.464 54.495 54.840 0.199 0.000 0.896 181 L CB -0.693 41.458 42.059 0.153 0.000 1.065 181 L HN 0.729 nan 8.230 nan 0.000 0.447 182 A N 0.436 123.331 122.820 0.126 0.000 2.520 182 A HA 0.339 8.903 4.320 7.074 0.000 0.235 182 A C 0.545 178.142 177.584 0.021 0.000 1.065 182 A CA 0.243 52.245 52.037 -0.059 0.000 0.764 182 A CB 0.145 19.044 19.000 -0.168 0.000 1.002 182 A HN 0.355 nan 8.150 nan 0.000 0.502 183 S N 0.271 115.909 115.700 -0.103 0.000 2.568 183 S HA 0.718 9.433 4.470 7.074 0.000 0.293 183 S C -0.764 173.822 174.600 -0.023 0.000 1.089 183 S CA -0.754 57.460 58.200 0.023 0.000 0.945 183 S CB 1.553 64.797 63.200 0.073 0.000 1.077 183 S HN 0.814 nan 8.310 nan 0.000 0.485 184 V N 1.664 121.501 119.914 -0.130 0.000 2.513 184 V HA 0.649 9.013 4.120 7.074 0.000 0.299 184 V C -0.733 175.272 176.094 -0.147 0.000 1.035 184 V CA -0.608 61.599 62.300 -0.155 0.000 0.889 184 V CB 1.684 33.229 31.823 -0.463 0.000 0.988 184 V HN 0.850 nan 8.190 nan 0.000 0.440 185 V N 5.758 125.673 119.914 0.003 0.000 2.483 185 V HA 0.454 8.819 4.120 7.074 0.000 0.297 185 V C -0.394 175.788 176.094 0.147 0.000 1.027 185 V CA -0.534 61.788 62.300 0.038 0.000 0.855 185 V CB 1.771 33.600 31.823 0.010 0.000 0.995 185 V HN 0.644 nan 8.190 nan 0.000 0.424 186 L N 6.177 127.564 121.223 0.273 0.000 2.288 186 L HA 0.540 9.124 4.340 7.074 0.000 0.283 186 L C -0.436 176.695 176.870 0.435 0.000 1.072 186 L CA -0.063 55.018 54.840 0.402 0.000 0.862 186 L CB 0.459 42.820 42.059 0.504 0.000 1.245 186 L HN 0.500 nan 8.230 nan 0.000 0.432 187 I N 3.370 124.104 120.570 0.273 0.000 2.353 187 I HA 0.377 8.792 4.170 7.074 0.000 0.293 187 I C 0.308 176.401 176.117 -0.040 0.000 0.992 187 I CA -0.376 60.944 61.300 0.034 0.000 1.268 187 I CB 1.411 39.375 38.000 -0.060 0.000 1.387 187 I HN 0.574 nan 8.210 nan 0.000 0.478 188 R N 5.959 126.191 120.500 -0.446 0.000 2.387 188 R HA 0.412 8.997 4.340 7.074 0.000 0.314 188 R C -1.837 174.269 176.300 -0.323 0.000 0.958 188 R CA -0.546 55.303 56.100 -0.418 0.000 0.846 188 R CB 1.033 30.866 30.300 -0.779 0.000 1.147 188 R HN 0.499 nan 8.270 nan 0.000 0.447 189 Y N 6.007 126.287 120.300 -0.033 0.000 2.356 189 Y HA 0.361 9.153 4.550 7.071 0.000 0.334 189 Y C -1.867 174.069 175.900 0.060 0.000 0.958 189 Y CA -1.978 56.144 58.100 0.037 0.000 1.196 189 Y CB 1.766 40.265 38.460 0.066 0.000 1.137 189 Y HN 0.513 nan 8.280 nan 0.000 0.485 190 P HA 0.073 nan 4.420 nan 0.000 0.281 190 P C -1.288 176.159 177.300 0.244 0.000 1.264 190 P CA -0.523 62.666 63.100 0.149 0.000 0.824 190 P CB 1.378 33.099 31.700 0.035 0.000 1.092 191 Y N 1.756 122.126 120.300 0.115 0.000 2.335 191 Y HA 0.465 9.259 4.550 7.073 0.000 0.331 191 Y C -0.762 175.203 175.900 0.109 0.000 1.094 191 Y CA 0.231 58.413 58.100 0.137 0.000 1.253 191 Y CB 0.263 38.770 38.460 0.078 0.000 1.203 191 Y HN 0.158 nan 8.280 nan 0.000 0.508 192 L N 5.978 126.862 121.223 -0.564 0.000 2.455 192 L HA 0.369 8.953 4.340 7.074 0.000 0.264 192 L C -1.643 174.952 176.870 -0.458 0.000 0.968 192 L CA -0.885 53.706 54.840 -0.414 0.000 0.827 192 L CB 2.216 44.029 42.059 -0.410 0.000 1.317 192 L HN 0.576 nan 8.230 nan 0.000 0.407 193 D N 3.813 124.052 120.400 -0.269 0.000 2.479 193 D HA 0.429 9.313 4.640 7.074 0.000 0.246 193 D C -2.295 173.993 176.300 -0.021 0.000 1.336 193 D CA -0.885 53.047 54.000 -0.113 0.000 0.967 193 D CB 1.758 42.538 40.800 -0.033 0.000 1.275 193 D HN 0.251 nan 8.370 nan 0.000 0.577 194 P HA 0.204 nan 4.420 nan 0.000 0.275 194 P C -0.921 176.396 177.300 0.028 0.000 1.228 194 P CA -0.355 62.761 63.100 0.027 0.000 0.786 194 P CB 0.610 32.325 31.700 0.025 0.000 0.927 195 Y N 3.379 123.671 120.300 -0.013 0.000 2.316 195 Y HA 0.215 9.008 4.550 7.073 0.000 0.331 195 Y C -1.620 174.260 175.900 -0.034 0.000 1.083 195 Y CA -1.948 56.159 58.100 0.012 0.000 1.206 195 Y CB 0.761 39.321 38.460 0.166 0.000 1.195 195 Y HN 0.309 nan 8.280 nan 0.000 0.497 196 P HA -0.032 nan 4.420 nan 0.000 0.266 196 P C -0.074 177.263 177.300 0.062 0.000 1.215 196 P CA 0.246 63.341 63.100 -0.008 0.000 0.763 196 P CB 1.067 32.718 31.700 -0.082 0.000 0.806 197 E N 2.859 123.057 120.200 -0.003 0.000 2.153 197 E HA -0.150 8.444 4.350 7.074 0.000 0.194 197 E C 1.885 178.458 176.600 -0.046 0.000 0.988 197 E CA 1.404 57.769 56.400 -0.058 0.000 0.811 197 E CB -0.341 29.320 29.700 -0.064 0.000 0.746 197 E HN 0.585 nan 8.360 nan 0.000 0.466 198 A N 1.089 123.901 122.820 -0.014 0.000 2.070 198 A HA -0.039 8.526 4.320 7.074 0.000 0.220 198 A C 2.153 179.751 177.584 0.024 0.000 1.159 198 A CA 1.521 53.557 52.037 -0.001 0.000 0.656 198 A CB -0.193 18.811 19.000 0.007 0.000 0.800 198 A HN 0.209 nan 8.150 nan 0.000 0.453 199 A N -1.024 121.830 122.820 0.057 0.000 2.345 199 A HA 0.530 9.094 4.320 7.074 0.000 0.225 199 A C 0.480 178.141 177.584 0.129 0.000 1.243 199 A CA -0.075 52.042 52.037 0.134 0.000 0.875 199 A CB -0.153 18.967 19.000 0.199 0.000 0.929 199 A HN 0.384 nan 8.150 nan 0.000 0.502 200 I N 0.404 120.955 120.570 -0.032 0.000 2.436 200 I HA 0.307 8.721 4.170 7.074 0.000 0.289 200 I C -0.648 175.400 176.117 -0.114 0.000 1.010 200 I CA -0.616 60.573 61.300 -0.186 0.000 1.098 200 I CB 2.115 39.775 38.000 -0.565 0.000 1.266 200 I HN 0.014 nan 8.210 nan 0.000 0.434 201 K N 3.522 123.885 120.400 -0.061 0.000 2.156 201 K HA 0.635 9.199 4.320 7.074 0.000 0.250 201 K C -0.718 175.852 176.600 -0.051 0.000 0.955 201 K CA -0.662 55.598 56.287 -0.045 0.000 0.855 201 K CB 1.854 34.340 32.500 -0.023 0.000 1.101 201 K HN 0.410 nan 8.250 nan 0.000 0.434 202 T N 1.358 115.885 114.554 -0.044 0.000 2.779 202 T HA 0.468 9.063 4.350 7.074 0.000 0.280 202 T C -0.291 174.399 174.700 -0.018 0.000 0.987 202 T CA -0.741 61.337 62.100 -0.035 0.000 0.966 202 T CB 1.432 70.276 68.868 -0.039 0.000 0.933 202 T HN 0.669 nan 8.240 nan 0.000 0.442 203 A N 2.263 125.073 122.820 -0.018 0.000 2.346 203 A HA 0.691 9.255 4.320 7.074 0.000 0.252 203 A C 1.793 179.378 177.584 0.002 0.000 1.089 203 A CA -0.004 52.027 52.037 -0.010 0.000 0.797 203 A CB -0.255 18.712 19.000 -0.054 0.000 1.047 203 A HN 1.018 nan 8.150 nan 0.000 0.494 204 A N 0.438 123.270 122.820 0.020 0.000 1.948 204 A HA -0.189 8.376 4.320 7.074 0.000 0.220 204 A C 1.427 179.019 177.584 0.013 0.000 1.177 204 A CA 2.267 54.316 52.037 0.020 0.000 0.636 204 A CB -0.693 18.324 19.000 0.029 0.000 0.815 204 A HN 0.937 nan 8.150 nan 0.000 0.449 205 D N -2.401 118.006 120.400 0.012 0.000 2.336 205 D HA 0.290 9.174 4.640 7.074 0.000 0.229 205 D C 1.149 177.453 176.300 0.006 0.000 1.061 205 D CA 1.036 55.045 54.000 0.016 0.000 0.875 205 D CB -0.474 40.349 40.800 0.038 0.000 0.904 205 D HN 0.812 nan 8.370 nan 0.000 0.525 206 G N -0.578 108.221 108.800 -0.002 0.000 2.217 206 G HA2 -0.267 7.937 3.960 7.074 0.000 0.246 206 G HA3 -0.267 7.937 3.960 7.074 0.000 0.246 206 G C 0.482 175.380 174.900 -0.004 0.000 0.990 206 G CA 0.259 45.358 45.100 -0.003 0.000 0.627 206 G HN 0.471 nan 8.290 nan 0.000 0.522 207 T N 2.411 116.957 114.554 -0.012 0.000 2.916 207 T HA 0.415 9.009 4.350 7.074 0.000 0.303 207 T C 0.540 175.242 174.700 0.003 0.000 1.025 207 T CA 0.307 62.403 62.100 -0.007 0.000 1.142 207 T CB 1.048 69.891 68.868 -0.042 0.000 0.947 207 T HN 0.380 nan 8.240 nan 0.000 0.544 208 K N 3.053 123.480 120.400 0.045 0.000 2.276 208 K HA 0.452 9.016 4.320 7.074 0.000 0.283 208 K C -0.408 176.261 176.600 0.115 0.000 1.044 208 K CA -0.277 56.044 56.287 0.056 0.000 0.944 208 K CB 0.610 33.162 32.500 0.087 0.000 1.012 208 K HN 0.437 nan 8.250 nan 0.000 0.472 209 L N 1.207 122.478 121.223 0.080 0.000 2.341 209 L HA 0.272 8.857 4.340 7.074 0.000 0.267 209 L C 0.765 177.738 176.870 0.172 0.000 1.009 209 L CA -0.558 54.350 54.840 0.114 0.000 0.819 209 L CB 2.152 44.242 42.059 0.052 0.000 1.323 209 L HN 0.632 nan 8.230 nan 0.000 0.425 210 S N 0.898 116.741 115.700 0.239 0.000 2.470 210 S HA 0.213 8.927 4.470 7.074 0.000 0.222 210 S C -0.354 174.484 174.600 0.397 0.000 1.024 210 S CA 0.456 58.856 58.200 0.333 0.000 0.931 210 S CB 0.232 63.659 63.200 0.378 0.000 0.791 210 S HN 0.413 nan 8.310 nan 0.000 0.513 211 F N 1.605 121.638 119.950 0.138 0.000 2.588 211 F HA 0.406 9.172 4.527 7.064 0.000 0.314 211 F C -0.480 175.376 175.800 0.093 0.000 1.134 211 F CA -0.966 57.098 58.000 0.108 0.000 0.961 211 F CB 1.189 40.268 39.000 0.132 0.000 1.239 211 F HN -0.214 nan 8.300 nan 0.000 0.448 212 E N 3.788 123.692 120.200 -0.494 0.000 2.376 212 E HA 0.048 8.642 4.350 7.074 0.000 0.254 212 E C -0.476 176.073 176.600 -0.086 0.000 1.213 212 E CA -0.308 55.940 56.400 -0.252 0.000 0.945 212 E CB 0.565 30.059 29.700 -0.343 0.000 1.057 212 E HN 0.667 nan 8.360 nan 0.000 0.479 213 W N 2.846 124.135 121.300 -0.018 0.000 2.231 213 W HA 0.094 8.995 4.660 7.069 0.000 0.341 213 W C -0.178 176.403 176.519 0.102 0.000 1.298 213 W CA 0.057 57.439 57.345 0.063 0.000 1.266 213 W CB -0.268 29.259 29.460 0.112 0.000 1.172 213 W HN 0.478 nan 8.180 nan 0.000 0.568 214 H N -0.516 118.631 119.070 0.128 0.000 2.987 214 H HA 0.394 9.187 4.556 7.060 0.000 0.316 214 H C -1.701 173.671 175.328 0.074 0.000 1.380 214 H CA -0.944 55.068 56.048 -0.059 0.000 1.160 214 H CB 0.731 30.412 29.762 -0.135 0.000 1.865 214 H HN 0.546 nan 8.280 nan 0.000 0.521 215 E N 1.038 121.319 120.200 0.136 0.000 2.231 215 E HA 0.203 8.797 4.350 7.074 0.000 0.277 215 E C -0.780 175.976 176.600 0.261 0.000 0.999 215 E CA -0.870 55.630 56.400 0.166 0.000 0.827 215 E CB 1.345 31.162 29.700 0.194 0.000 1.101 215 E HN 0.352 nan 8.360 nan 0.000 0.393 216 D N 1.136 121.737 120.400 0.334 0.000 2.372 216 D HA 0.085 8.969 4.640 7.074 0.000 0.243 216 D C -0.567 175.850 176.300 0.196 0.000 1.121 216 D CA -0.166 54.036 54.000 0.337 0.000 0.898 216 D CB 1.274 42.309 40.800 0.391 0.000 1.202 216 D HN 0.020 nan 8.370 nan 0.000 0.428 217 V N 2.348 122.295 119.914 0.055 0.000 2.304 217 V HA 0.406 8.770 4.120 7.074 0.000 0.262 217 V C 0.139 176.293 176.094 0.100 0.000 1.061 217 V CA 0.026 62.330 62.300 0.008 0.000 0.872 217 V CB -0.337 31.343 31.823 -0.238 0.000 1.077 217 V HN 0.716 nan 8.190 nan 0.000 0.480 218 S N 3.629 119.518 115.700 0.316 0.000 2.656 218 S HA 0.427 9.141 4.470 7.074 0.000 0.265 218 S C -0.260 174.493 174.600 0.254 0.000 1.110 218 S CA -0.591 57.789 58.200 0.300 0.000 0.821 218 S CB 1.601 64.940 63.200 0.231 0.000 1.099 218 S HN 0.276 nan 8.310 nan 0.000 0.471 219 L N 1.226 122.523 121.223 0.124 0.000 2.022 219 L HA 0.540 9.124 4.340 7.074 0.000 0.204 219 L C 0.654 177.401 176.870 -0.205 0.000 1.076 219 L CA 1.787 56.603 54.840 -0.039 0.000 0.749 219 L CB -0.565 41.377 42.059 -0.195 0.000 0.903 219 L HN 0.858 nan 8.230 nan 0.000 0.439 220 I N -4.314 116.092 120.570 -0.272 0.000 3.002 220 I HA 0.529 8.943 4.170 7.074 0.000 0.310 220 I C -0.938 175.086 176.117 -0.155 0.000 1.087 220 I CA -0.577 60.558 61.300 -0.276 0.000 1.017 220 I CB 2.095 39.843 38.000 -0.419 0.000 1.226 220 I HN -0.167 nan 8.210 nan 0.000 0.443 221 T N 2.811 117.290 114.554 -0.126 0.000 2.824 221 T HA 0.584 9.178 4.350 7.074 0.000 0.282 221 T C -0.710 173.913 174.700 -0.127 0.000 0.993 221 T CA -0.469 61.569 62.100 -0.104 0.000 0.967 221 T CB 1.911 70.790 68.868 0.018 0.000 0.960 221 T HN 0.435 nan 8.240 nan 0.000 0.441 222 V N 4.428 124.286 119.914 -0.093 0.000 2.357 222 V HA 0.484 8.849 4.120 7.074 0.000 0.281 222 V C -0.820 175.377 176.094 0.171 0.000 1.015 222 V CA -0.734 61.581 62.300 0.024 0.000 0.827 222 V CB 1.119 32.954 31.823 0.021 0.000 1.018 222 V HN 0.686 nan 8.190 nan 0.000 0.432 223 L N 5.528 126.883 121.223 0.220 0.000 2.341 223 L HA 0.662 9.247 4.340 7.074 0.000 0.278 223 L C -1.180 175.793 176.870 0.171 0.000 1.005 223 L CA -0.399 54.547 54.840 0.176 0.000 0.818 223 L CB 1.620 43.702 42.059 0.039 0.000 1.259 223 L HN 0.584 nan 8.230 nan 0.000 0.418 224 Y N 4.116 124.410 120.300 -0.009 0.000 2.360 224 Y HA 0.639 9.432 4.550 7.072 0.000 0.337 224 Y C -0.730 175.139 175.900 -0.053 0.000 1.039 224 Y CA -0.235 57.723 58.100 -0.237 0.000 1.109 224 Y CB 1.243 39.495 38.460 -0.346 0.000 1.201 224 Y HN 0.677 nan 8.280 nan 0.000 0.458 225 Q N 3.134 122.400 119.800 -0.890 0.000 2.421 225 Q HA 0.413 8.998 4.340 7.074 0.000 0.280 225 Q C -0.693 174.877 176.000 -0.717 0.000 1.085 225 Q CA -1.142 54.351 55.803 -0.517 0.000 0.807 225 Q CB 2.364 30.965 28.738 -0.228 0.000 1.405 225 Q HN 0.859 nan 8.270 nan 0.000 0.419 226 S N 0.376 115.896 115.700 -0.302 0.000 2.606 226 S HA 0.075 8.789 4.470 7.074 0.000 0.257 226 S C 0.351 174.867 174.600 -0.140 0.000 1.327 226 S CA -0.477 57.629 58.200 -0.156 0.000 0.984 226 S CB 0.324 63.526 63.200 0.004 0.000 0.941 226 S HN 0.696 nan 8.310 nan 0.000 0.576 227 N N 0.244 118.897 118.700 -0.079 0.000 3.178 227 N HA 0.272 9.256 4.740 7.074 0.000 0.300 227 N C -1.444 174.026 175.510 -0.066 0.000 1.242 227 N CA -0.241 52.764 53.050 -0.076 0.000 1.192 227 N CB -0.803 37.655 38.487 -0.049 0.000 1.463 227 N HN 0.459 nan 8.380 nan 0.000 0.539 228 V N 1.945 121.813 119.914 -0.077 0.000 2.488 228 V HA 0.226 8.590 4.120 7.074 0.000 0.293 228 V C -0.148 175.890 176.094 -0.093 0.000 1.027 228 V CA -1.031 61.220 62.300 -0.080 0.000 0.862 228 V CB 1.554 33.330 31.823 -0.079 0.000 1.008 228 V HN 0.353 nan 8.190 nan 0.000 0.428 229 Q N 3.832 123.580 119.800 -0.086 0.000 2.300 229 Q HA 0.092 8.677 4.340 7.074 0.000 0.280 229 Q C 0.457 176.397 176.000 -0.101 0.000 1.033 229 Q CA 1.150 56.906 55.803 -0.079 0.000 0.903 229 Q CB 0.835 29.535 28.738 -0.064 0.000 1.195 229 Q HN 1.079 nan 8.270 nan 0.000 0.386 230 N N 2.537 121.179 118.700 -0.097 0.000 1.963 230 N HA 0.099 9.084 4.740 7.074 0.000 0.244 230 N C -0.399 175.070 175.510 -0.067 0.000 1.288 230 N CA -0.270 52.714 53.050 -0.109 0.000 0.800 230 N CB -0.038 38.346 38.487 -0.171 0.000 1.293 230 N HN 0.313 nan 8.380 nan 0.000 0.483 231 L N 1.424 122.609 121.223 -0.062 0.000 2.395 231 L HA 0.388 8.973 4.340 7.074 0.000 0.269 231 L C -0.264 176.578 176.870 -0.047 0.000 1.133 231 L CA -0.179 54.636 54.840 -0.041 0.000 0.812 231 L CB 1.224 43.217 42.059 -0.109 0.000 1.125 231 L HN 0.294 nan 8.230 nan 0.000 0.452 232 Q N 1.621 121.438 119.800 0.028 0.000 2.372 232 Q HA 0.549 9.133 4.340 7.074 0.000 0.273 232 Q C -1.374 174.748 176.000 0.203 0.000 1.078 232 Q CA -0.627 55.231 55.803 0.092 0.000 0.806 232 Q CB 3.467 32.301 28.738 0.160 0.000 1.332 232 Q HN 0.400 nan 8.270 nan 0.000 0.435 233 V N 1.342 121.337 119.914 0.136 0.000 2.581 233 V HA 0.346 8.710 4.120 7.074 0.000 0.303 233 V C -0.813 175.294 176.094 0.021 0.000 1.041 233 V CA -0.451 61.944 62.300 0.157 0.000 0.907 233 V CB 1.900 33.766 31.823 0.073 0.000 0.994 233 V HN 0.836 nan 8.190 nan 0.000 0.442 234 E N 3.412 123.503 120.200 -0.183 0.000 2.313 234 E HA 0.539 9.134 4.350 7.074 0.000 0.276 234 E C -0.322 176.104 176.600 -0.291 0.000 1.031 234 E CA -0.178 55.830 56.400 -0.655 0.000 0.857 234 E CB 1.174 30.399 29.700 -0.793 0.000 1.040 234 E HN 0.961 nan 8.360 nan 0.000 0.408 235 T N 0.080 114.465 114.554 -0.282 0.000 2.864 235 T HA 0.551 9.145 4.350 7.074 0.000 0.289 235 T C 0.910 175.511 174.700 -0.165 0.000 1.082 235 T CA -0.204 61.802 62.100 -0.157 0.000 1.009 235 T CB 1.292 70.105 68.868 -0.092 0.000 1.234 235 T HN 0.370 nan 8.240 nan 0.000 0.526 236 A N 0.212 122.967 122.820 -0.109 0.000 2.024 236 A HA 0.303 8.867 4.320 7.074 0.000 0.220 236 A C 2.195 179.730 177.584 -0.081 0.000 1.164 236 A CA 1.671 53.652 52.037 -0.093 0.000 0.643 236 A CB -1.272 17.689 19.000 -0.065 0.000 0.806 236 A HN 1.358 nan 8.150 nan 0.000 0.451 237 A N -1.710 121.067 122.820 -0.072 0.000 2.345 237 A HA 0.520 9.084 4.320 7.074 0.000 0.225 237 A C 1.184 178.740 177.584 -0.047 0.000 1.243 237 A CA 1.046 53.054 52.037 -0.049 0.000 0.875 237 A CB -0.817 18.164 19.000 -0.031 0.000 0.929 237 A HN 2.023 nan 8.150 nan 0.000 0.502 238 G N -1.546 107.200 108.800 -0.090 0.000 2.422 238 G HA2 -0.021 8.183 3.960 7.074 0.000 0.607 238 G HA3 -0.021 8.183 3.960 7.074 0.000 0.607 238 G C -0.689 174.138 174.900 -0.121 0.000 1.270 238 G CA -0.774 44.277 45.100 -0.082 0.000 0.992 238 G HN 0.259 nan 8.290 nan 0.000 0.499 239 Y N 1.381 121.674 120.300 -0.012 0.000 2.411 239 Y HA 0.510 9.302 4.550 7.070 0.000 0.333 239 Y C 1.335 177.232 175.900 -0.005 0.000 1.186 239 Y CA 0.550 58.649 58.100 -0.002 0.000 1.381 239 Y CB 0.932 39.397 38.460 0.008 0.000 1.273 239 Y HN 0.513 nan 8.280 nan 0.000 0.546 240 Q N 1.977 121.854 119.800 0.127 0.000 2.375 240 Q HA 0.251 8.836 4.340 7.074 0.000 0.271 240 Q C -1.454 174.572 176.000 0.043 0.000 1.074 240 Q CA -1.224 54.615 55.803 0.060 0.000 0.808 240 Q CB 2.029 30.777 28.738 0.017 0.000 1.327 240 Q HN 0.562 nan 8.270 nan 0.000 0.441 241 D N 2.070 122.482 120.400 0.019 0.000 2.390 241 D HA 0.170 9.054 4.640 7.074 0.000 0.249 241 D C -0.356 175.918 176.300 -0.042 0.000 1.144 241 D CA 0.405 54.400 54.000 -0.009 0.000 0.880 241 D CB 0.804 41.599 40.800 -0.009 0.000 1.182 241 D HN 0.347 nan 8.370 nan 0.000 0.451 242 I N 3.149 123.665 120.570 -0.090 0.000 2.315 242 I HA 0.032 8.447 4.170 7.074 0.000 0.291 242 I C 0.882 176.977 176.117 -0.037 0.000 1.006 242 I CA -0.645 60.584 61.300 -0.118 0.000 1.265 242 I CB 0.849 38.672 38.000 -0.295 0.000 1.387 242 I HN 0.015 nan 8.210 nan 0.000 0.475 243 E N 4.775 124.991 120.200 0.026 0.000 2.366 243 E HA 0.380 8.975 4.350 7.074 0.000 0.266 243 E C -0.083 176.567 176.600 0.082 0.000 1.051 243 E CA -0.317 56.102 56.400 0.033 0.000 0.884 243 E CB 1.432 31.143 29.700 0.019 0.000 1.006 243 E HN 0.638 nan 8.360 nan 0.000 0.417 244 A N 2.088 124.912 122.820 0.007 0.000 2.351 244 A HA 0.279 8.843 4.320 7.074 0.000 0.257 244 A C -0.137 177.373 177.584 -0.124 0.000 1.087 244 A CA -0.198 51.831 52.037 -0.014 0.000 0.798 244 A CB 0.463 19.426 19.000 -0.062 0.000 1.033 244 A HN 0.507 nan 8.150 nan 0.000 0.488 245 D N 0.713 120.981 120.400 -0.220 0.000 2.354 245 D HA 0.151 9.036 4.640 7.074 0.000 0.230 245 D C -0.884 175.270 176.300 -0.242 0.000 1.361 245 D CA -0.350 53.430 54.000 -0.368 0.000 0.992 245 D CB 0.984 41.260 40.800 -0.874 0.000 1.409 245 D HN 0.489 nan 8.370 nan 0.000 0.573 246 D N 1.554 121.866 120.400 -0.146 0.000 2.325 246 D HA -0.044 8.840 4.640 7.074 0.000 0.234 246 D C 1.257 177.670 176.300 0.190 0.000 1.122 246 D CA 0.215 54.163 54.000 -0.087 0.000 0.850 246 D CB 0.019 40.798 40.800 -0.036 0.000 0.921 246 D HN 0.312 nan 8.370 nan 0.000 0.513 247 T N -4.315 110.301 114.554 0.104 0.000 3.015 247 T HA 0.309 8.904 4.350 7.074 0.000 0.250 247 T C 1.112 176.007 174.700 0.325 0.000 1.057 247 T CA 0.164 62.381 62.100 0.194 0.000 1.066 247 T CB 0.232 69.151 68.868 0.085 0.000 0.959 247 T HN 0.111 nan 8.240 nan 0.000 0.488 248 G N -0.427 108.495 108.800 0.203 0.000 2.552 248 G HA2 0.590 8.794 3.960 7.074 0.000 0.324 248 G HA3 0.590 8.794 3.960 7.074 0.000 0.324 248 G C -1.703 173.360 174.900 0.272 0.000 1.217 248 G CA -0.979 44.333 45.100 0.355 0.000 0.989 248 G HN 0.295 nan 8.290 nan 0.000 0.490 249 Y N -0.675 119.833 120.300 0.347 0.000 2.341 249 Y HA 0.413 9.206 4.550 7.072 0.000 0.337 249 Y C 0.189 176.163 175.900 0.124 0.000 1.014 249 Y CA -0.569 57.654 58.100 0.205 0.000 1.111 249 Y CB 2.066 40.552 38.460 0.043 0.000 1.194 249 Y HN 0.372 nan 8.280 nan 0.000 0.462 250 L N 5.572 126.833 121.223 0.063 0.000 2.319 250 L HA 0.408 8.992 4.340 7.074 0.000 0.280 250 L C -1.074 175.664 176.870 -0.220 0.000 1.099 250 L CA -0.063 54.588 54.840 -0.316 0.000 0.828 250 L CB -0.114 41.745 42.059 -0.333 0.000 1.150 250 L HN 0.363 nan 8.230 nan 0.000 0.442 251 I N 5.571 125.856 120.570 -0.476 0.000 2.530 251 I HA 0.512 8.926 4.170 7.074 0.000 0.297 251 I C -0.392 175.394 176.117 -0.551 0.000 1.011 251 I CA -0.554 60.420 61.300 -0.543 0.000 1.107 251 I CB 1.571 38.988 38.000 -0.972 0.000 1.285 251 I HN 0.795 nan 8.210 nan 0.000 0.436 252 N N 3.627 122.056 118.700 -0.452 0.000 2.591 252 N HA 0.338 9.322 4.740 7.074 0.000 0.263 252 N C -1.401 173.912 175.510 -0.327 0.000 1.308 252 N CA -0.410 52.292 53.050 -0.580 0.000 0.837 252 N CB 1.765 39.517 38.487 -1.225 0.000 1.548 252 N HN 0.433 nan 8.380 nan 0.000 0.493 253 C N 0.242 119.380 119.300 -0.270 0.000 2.534 253 C HA 0.735 9.439 4.460 7.074 0.000 0.385 253 C C 1.451 176.382 174.990 -0.099 0.000 1.264 253 C CA 0.068 58.967 59.018 -0.197 0.000 2.342 253 C CB 0.363 28.031 27.740 -0.121 0.000 2.564 253 C HN 0.765 nan 8.230 nan 0.000 0.603 254 G N 0.613 109.395 108.800 -0.031 0.000 2.552 254 G HA2 0.437 8.642 3.960 7.074 0.000 0.318 254 G HA3 0.437 8.642 3.960 7.074 0.000 0.318 254 G C 0.808 175.777 174.900 0.116 0.000 1.240 254 G CA 0.231 45.387 45.100 0.093 0.000 1.002 254 G HN 0.867 nan 8.290 nan 0.000 0.493 255 S N -1.365 114.458 115.700 0.205 0.000 2.507 255 S HA -0.162 8.552 4.470 7.074 0.000 0.235 255 S C 1.794 176.448 174.600 0.091 0.000 0.988 255 S CA 0.917 59.230 58.200 0.188 0.000 0.944 255 S CB -0.410 62.947 63.200 0.262 0.000 0.762 255 S HN 0.573 nan 8.310 nan 0.000 0.526 256 Y N 1.521 121.709 120.300 -0.187 0.000 2.242 256 Y HA 0.054 8.753 4.550 6.917 0.000 0.291 256 Y C 2.364 178.177 175.900 -0.146 0.000 1.137 256 Y CA 1.476 59.289 58.100 -0.477 0.000 1.181 256 Y CB -0.353 37.692 38.460 -0.692 0.000 0.989 256 Y HN 0.322 nan 8.280 nan 0.000 0.527 257 M N 0.162 119.756 119.600 -0.010 0.000 2.117 257 M HA -0.087 8.638 4.480 7.074 0.000 0.262 257 M C 2.248 178.518 176.300 -0.050 0.000 1.065 257 M CA 2.061 57.332 55.300 -0.048 0.000 1.114 257 M CB -0.739 31.813 32.600 -0.080 0.000 1.361 257 M HN 0.226 nan 8.290 nan 0.000 0.408 258 A N -1.349 121.462 122.820 -0.014 0.000 1.940 258 A HA -0.243 8.322 4.320 7.074 0.000 0.219 258 A C 2.077 179.616 177.584 -0.075 0.000 1.176 258 A CA 2.240 54.271 52.037 -0.009 0.000 0.631 258 A CB -1.292 17.730 19.000 0.037 0.000 0.814 258 A HN 0.771 nan 8.150 nan 0.000 0.446 259 H N 0.527 119.483 119.070 -0.190 0.000 2.293 259 H HA -0.086 8.719 4.556 7.081 0.000 0.300 259 H C 1.761 176.922 175.328 -0.278 0.000 1.082 259 H CA 2.052 57.956 56.048 -0.240 0.000 1.308 259 H CB -0.291 29.254 29.762 -0.361 0.000 1.375 259 H HN 0.421 nan 8.280 nan 0.000 0.495 260 L N -0.601 120.405 121.223 -0.362 0.000 2.395 260 L HA 0.121 8.706 4.340 7.074 0.000 0.218 260 L C 1.835 178.413 176.870 -0.487 0.000 1.130 260 L CA 1.670 56.304 54.840 -0.343 0.000 0.826 260 L CB -0.961 41.017 42.059 -0.136 0.000 0.941 260 L HN 0.393 nan 8.230 nan 0.000 0.451 261 T N -4.489 109.782 114.554 -0.471 0.000 3.206 261 T HA 0.242 8.836 4.350 7.074 0.000 0.253 261 T C 0.569 175.023 174.700 -0.409 0.000 1.042 261 T CA 0.003 61.715 62.100 -0.646 0.000 0.931 261 T CB -0.931 67.683 68.868 -0.423 0.000 1.029 261 T HN 0.392 nan 8.240 nan 0.000 0.564 262 N N 2.126 120.615 118.700 -0.351 0.000 2.721 262 N HA -0.220 8.764 4.740 7.074 0.000 0.249 262 N C 0.332 175.779 175.510 -0.105 0.000 1.072 262 N CA 0.975 53.891 53.050 -0.223 0.000 0.710 262 N CB -1.937 36.432 38.487 -0.196 0.000 0.993 262 N HN 0.676 nan 8.380 nan 0.000 0.547 263 N N -3.119 115.531 118.700 -0.084 0.000 2.828 263 N HA -0.302 8.683 4.740 7.074 0.000 0.248 263 N C 0.632 176.172 175.510 0.051 0.000 1.044 263 N CA 1.289 54.334 53.050 -0.009 0.000 0.851 263 N CB -1.396 37.088 38.487 -0.006 0.000 1.136 263 N HN 0.600 nan 8.380 nan 0.000 0.572 264 Y N -0.005 120.237 120.300 -0.097 0.000 2.181 264 Y HA -0.018 8.773 4.550 7.069 0.000 0.288 264 Y C 0.326 176.329 175.900 0.171 0.000 1.146 264 Y CA 1.799 59.874 58.100 -0.042 0.000 1.164 264 Y CB -0.009 38.336 38.460 -0.191 0.000 0.982 264 Y HN 0.330 nan 8.280 nan 0.000 0.515 265 Y N 2.492 122.805 120.300 0.021 0.000 2.595 265 Y HA 0.225 9.013 4.550 7.064 0.000 0.336 265 Y C 0.258 176.139 175.900 -0.033 0.000 0.996 265 Y CA -1.360 56.727 58.100 -0.022 0.000 1.260 265 Y CB 0.221 38.726 38.460 0.076 0.000 1.108 265 Y HN -0.134 nan 8.280 nan 0.000 0.509 266 K N 1.848 122.306 120.400 0.098 0.000 2.336 266 K HA 0.283 8.848 4.320 7.074 0.000 0.262 266 K C 0.041 176.661 176.600 0.033 0.000 0.992 266 K CA -0.309 56.006 56.287 0.046 0.000 0.927 266 K CB 0.535 33.046 32.500 0.017 0.000 0.956 266 K HN 0.621 nan 8.250 nan 0.000 0.495 267 A N 4.092 126.940 122.820 0.046 0.000 2.316 267 A HA 0.267 8.831 4.320 7.074 0.000 0.311 267 A C -2.182 175.445 177.584 0.071 0.000 1.339 267 A CA -1.628 50.439 52.037 0.049 0.000 0.960 267 A CB -0.245 18.814 19.000 0.098 0.000 1.152 267 A HN 0.383 nan 8.150 nan 0.000 0.547 268 P HA 0.130 nan 4.420 nan 0.000 0.268 268 P C -0.301 177.174 177.300 0.292 0.000 1.204 268 P CA 0.290 63.462 63.100 0.120 0.000 0.768 268 P CB 0.555 32.303 31.700 0.080 0.000 0.842 269 I N 5.236 125.943 120.570 0.228 0.000 2.496 269 I HA 0.127 8.541 4.170 7.074 0.000 0.285 269 I C 1.211 177.538 176.117 0.350 0.000 1.080 269 I CA 0.236 61.681 61.300 0.241 0.000 1.404 269 I CB 0.079 38.170 38.000 0.152 0.000 1.403 269 I HN 0.531 nan 8.210 nan 0.000 0.539 270 H N 6.165 125.347 119.070 0.186 0.000 3.008 270 H HA 0.746 9.540 4.556 7.063 0.000 0.354 270 H C -1.363 174.095 175.328 0.217 0.000 1.252 270 H CA -1.305 54.886 56.048 0.237 0.000 1.117 270 H CB 1.536 31.440 29.762 0.237 0.000 1.857 270 H HN 0.660 nan 8.280 nan 0.000 0.547 271 R N 0.196 120.882 120.500 0.309 0.000 2.817 271 R HA 0.678 9.263 4.340 7.074 0.000 0.268 271 R C -1.842 174.607 176.300 0.248 0.000 1.027 271 R CA -1.117 55.143 56.100 0.266 0.000 0.928 271 R CB 1.772 32.136 30.300 0.107 0.000 1.228 271 R HN 0.250 nan 8.270 nan 0.000 0.469 272 V N 2.106 122.174 119.914 0.257 0.000 2.357 272 V HA 0.313 8.678 4.120 7.074 0.000 0.284 272 V C -0.089 176.054 176.094 0.082 0.000 1.018 272 V CA -0.872 61.522 62.300 0.157 0.000 0.841 272 V CB 1.357 33.297 31.823 0.195 0.000 0.991 272 V HN 0.620 nan 8.190 nan 0.000 0.437 273 K N 3.124 123.532 120.400 0.013 0.000 2.258 273 K HA 0.122 8.687 4.320 7.074 0.000 0.264 273 K C -0.359 176.257 176.600 0.027 0.000 1.007 273 K CA -0.385 55.914 56.287 0.020 0.000 0.941 273 K CB 1.077 33.563 32.500 -0.022 0.000 0.966 273 K HN 0.698 nan 8.250 nan 0.000 0.480 274 W N 3.549 124.788 121.300 -0.102 0.000 2.368 274 W HA 0.256 9.159 4.660 7.072 0.000 0.316 274 W C -1.200 175.217 176.519 -0.169 0.000 1.375 274 W CA -0.280 56.973 57.345 -0.153 0.000 1.261 274 W CB 0.449 29.799 29.460 -0.183 0.000 1.298 274 W HN 0.107 nan 8.180 nan 0.000 0.539 275 V N 7.269 126.664 119.914 -0.864 0.000 2.577 275 V HA 0.135 8.499 4.120 7.074 0.000 0.303 275 V C -0.274 175.252 176.094 -0.946 0.000 1.042 275 V CA -1.194 60.553 62.300 -0.921 0.000 0.872 275 V CB 1.603 33.164 31.823 -0.436 0.000 0.998 275 V HN 0.516 nan 8.190 nan 0.000 0.423 276 N N 3.611 121.715 118.700 -0.992 0.000 2.663 276 N HA 0.615 9.599 4.740 7.074 0.000 0.250 276 N C -0.437 175.106 175.510 0.055 0.000 1.129 276 N CA 0.312 53.135 53.050 -0.378 0.000 0.995 276 N CB 0.715 39.055 38.487 -0.245 0.000 1.324 276 N HN 1.021 nan 8.380 nan 0.000 0.512 277 A N 1.929 124.825 122.820 0.127 0.000 2.565 277 A HA 0.315 8.880 4.320 7.074 0.000 0.298 277 A C -0.852 176.833 177.584 0.169 0.000 1.062 277 A CA -0.799 51.333 52.037 0.158 0.000 0.723 277 A CB 0.794 19.790 19.000 -0.006 0.000 1.282 277 A HN 0.414 nan 8.150 nan 0.000 0.400 278 E N 1.481 121.784 120.200 0.171 0.000 2.366 278 E HA 0.476 9.070 4.350 7.074 0.000 0.266 278 E C 0.292 176.957 176.600 0.109 0.000 1.015 278 E CA 0.476 56.967 56.400 0.151 0.000 0.906 278 E CB 0.202 29.971 29.700 0.115 0.000 0.979 278 E HN 0.653 nan 8.360 nan 0.000 0.443 279 R N 2.351 122.934 120.500 0.139 0.000 2.733 279 R HA 0.462 9.046 4.340 7.074 0.000 0.272 279 R C -1.023 175.385 176.300 0.180 0.000 1.029 279 R CA -1.035 55.138 56.100 0.122 0.000 0.888 279 R CB 1.048 31.388 30.300 0.067 0.000 1.251 279 R HN 0.427 nan 8.270 nan 0.000 0.464 280 Q N 0.553 120.451 119.800 0.163 0.000 2.365 280 Q HA 0.482 9.066 4.340 7.074 0.000 0.269 280 Q C -1.350 174.759 176.000 0.181 0.000 1.061 280 Q CA -1.051 54.877 55.803 0.209 0.000 0.816 280 Q CB 2.657 31.532 28.738 0.230 0.000 1.325 280 Q HN 0.576 nan 8.270 nan 0.000 0.446 281 S N 2.658 118.492 115.700 0.223 0.000 2.733 281 S HA 0.517 9.232 4.470 7.074 0.000 0.294 281 S C -1.190 173.516 174.600 0.176 0.000 1.149 281 S CA -0.556 57.749 58.200 0.175 0.000 1.034 281 S CB 0.343 63.687 63.200 0.241 0.000 1.015 281 S HN 0.556 nan 8.310 nan 0.000 0.486 282 L N 6.607 127.932 121.223 0.170 0.000 2.581 282 L HA 0.434 9.019 4.340 7.074 0.000 0.241 282 L C -2.363 174.600 176.870 0.155 0.000 1.265 282 L CA -1.765 53.194 54.840 0.199 0.000 0.954 282 L CB 1.135 43.347 42.059 0.257 0.000 1.269 282 L HN 0.419 nan 8.230 nan 0.000 0.475 283 P HA 0.092 nan 4.420 nan 0.000 0.275 283 P C -1.024 176.120 177.300 -0.261 0.000 1.228 283 P CA -0.104 62.846 63.100 -0.251 0.000 0.786 283 P CB 1.204 32.492 31.700 -0.688 0.000 0.927 284 F N 3.411 123.097 119.950 -0.441 0.000 2.427 284 F HA 0.475 9.262 4.527 7.100 0.000 0.348 284 F C -1.151 174.355 175.800 -0.490 0.000 1.125 284 F CA -1.331 56.425 58.000 -0.405 0.000 0.989 284 F CB 0.608 39.439 39.000 -0.281 0.000 1.165 284 F HN 0.087 nan 8.300 nan 0.000 0.442 285 F N 6.252 125.893 119.950 -0.514 0.000 2.371 285 F HA 0.366 9.143 4.527 7.085 0.000 0.363 285 F C 0.003 175.398 175.800 -0.675 0.000 1.122 285 F CA -0.988 56.768 58.000 -0.408 0.000 1.129 285 F CB 1.020 39.894 39.000 -0.209 0.000 1.173 285 F HN 0.062 nan 8.300 nan 0.000 0.489 286 V N 4.978 124.624 119.914 -0.446 0.000 2.364 286 V HA 0.067 8.431 4.120 7.074 0.000 0.252 286 V C -0.017 175.873 176.094 -0.341 0.000 1.075 286 V CA -0.220 61.746 62.300 -0.557 0.000 1.033 286 V CB -0.619 30.831 31.823 -0.621 0.000 1.116 286 V HN 0.624 nan 8.190 nan 0.000 0.488 287 N N 4.428 122.975 118.700 -0.254 0.000 2.430 287 N HA 0.624 9.608 4.740 7.074 0.000 0.298 287 N C -0.114 175.128 175.510 -0.447 0.000 1.130 287 N CA -0.623 52.200 53.050 -0.379 0.000 0.894 287 N CB 2.345 40.805 38.487 -0.045 0.000 1.209 287 N HN 0.342 nan 8.380 nan 0.000 0.503 288 L N -0.215 120.353 121.223 -1.091 0.000 2.855 288 L HA 0.536 9.120 4.340 7.074 0.000 0.204 288 L C 1.533 178.312 176.870 -0.153 0.000 1.206 288 L CA -0.883 53.687 54.840 -0.450 0.000 0.942 288 L CB -0.074 41.659 42.059 -0.545 0.000 1.832 288 L HN 0.447 nan 8.230 nan 0.000 0.522 289 G N -2.118 106.721 108.800 0.065 0.000 2.504 289 G HA2 0.131 8.335 3.960 7.074 0.000 0.288 289 G HA3 0.131 8.335 3.960 7.074 0.000 0.288 289 G C -0.030 175.040 174.900 0.282 0.000 1.182 289 G CA -0.211 45.032 45.100 0.237 0.000 0.894 289 G HN 0.538 nan 8.290 nan 0.000 0.521 290 Y N -0.184 120.271 120.300 0.258 0.000 2.207 290 Y HA -0.142 8.659 4.550 7.086 0.000 0.287 290 Y C 1.849 177.870 175.900 0.203 0.000 1.156 290 Y CA 2.283 60.536 58.100 0.255 0.000 1.182 290 Y CB 0.458 39.124 38.460 0.342 0.000 0.979 290 Y HN 0.408 nan 8.280 nan 0.000 0.521 291 D N -0.881 119.679 120.400 0.266 0.000 2.363 291 D HA 0.093 8.977 4.640 7.074 0.000 0.214 291 D C 0.134 176.513 176.300 0.131 0.000 1.093 291 D CA 0.195 54.294 54.000 0.164 0.000 0.837 291 D CB 0.115 41.039 40.800 0.208 0.000 0.948 291 D HN 0.045 nan 8.370 nan 0.000 0.507 292 S N 0.193 115.977 115.700 0.140 0.000 2.549 292 S HA 0.245 8.959 4.470 7.074 0.000 0.286 292 S C 0.184 174.806 174.600 0.037 0.000 1.314 292 S CA -0.166 58.093 58.200 0.098 0.000 1.062 292 S CB 1.543 64.777 63.200 0.058 0.000 0.865 292 S HN -0.094 nan 8.310 nan 0.000 0.498 293 V N 4.910 124.807 119.914 -0.028 0.000 2.623 293 V HA 0.435 8.800 4.120 7.074 0.000 0.304 293 V C -0.453 175.593 176.094 -0.081 0.000 1.054 293 V CA -0.542 61.778 62.300 0.034 0.000 0.882 293 V CB 1.615 33.476 31.823 0.063 0.000 1.002 293 V HN 0.759 nan 8.190 nan 0.000 0.424 294 I N 3.073 123.656 120.570 0.023 0.000 2.412 294 I HA 0.417 8.831 4.170 7.074 0.000 0.296 294 I C -0.482 175.689 176.117 0.091 0.000 0.987 294 I CA -0.681 60.607 61.300 -0.021 0.000 1.180 294 I CB 1.824 39.846 38.000 0.036 0.000 1.340 294 I HN 0.497 nan 8.210 nan 0.000 0.455 295 D N 7.998 128.466 120.400 0.113 0.000 2.371 295 D HA 0.194 9.078 4.640 7.074 0.000 0.256 295 D C -2.225 174.215 176.300 0.234 0.000 1.193 295 D CA -1.054 53.033 54.000 0.145 0.000 0.881 295 D CB 0.621 41.496 40.800 0.126 0.000 1.143 295 D HN 0.150 nan 8.370 nan 0.000 0.473 296 P HA 0.179 nan 4.420 nan 0.000 0.269 296 P C -0.608 176.793 177.300 0.169 0.000 1.215 296 P CA -0.112 63.010 63.100 0.036 0.000 0.780 296 P CB 0.357 31.948 31.700 -0.182 0.000 0.898 297 F N -1.391 118.509 119.950 -0.084 0.000 2.686 297 F HA 0.661 9.434 4.527 7.077 0.000 0.311 297 F C -1.414 174.303 175.800 -0.139 0.000 1.128 297 F CA -1.125 56.815 58.000 -0.100 0.000 0.946 297 F CB 1.473 40.414 39.000 -0.099 0.000 1.336 297 F HN 0.033 nan 8.300 nan 0.000 0.457 298 D N 1.942 122.319 120.400 -0.038 0.000 2.440 298 D HA 0.441 9.326 4.640 7.074 0.000 0.252 298 D C -2.218 173.995 176.300 -0.144 0.000 1.180 298 D CA -2.474 51.422 54.000 -0.174 0.000 0.894 298 D CB 2.030 42.761 40.800 -0.115 0.000 1.111 298 D HN 0.193 nan 8.370 nan 0.000 0.544 299 P HA -0.037 nan 4.420 nan 0.000 0.223 299 P C 0.984 178.045 177.300 -0.398 0.000 1.144 299 P CA 0.755 63.614 63.100 -0.403 0.000 0.783 299 P CB 0.309 31.443 31.700 -0.943 0.000 0.771 300 R N -0.940 119.371 120.500 -0.315 0.000 2.240 300 R HA 0.050 8.635 4.340 7.074 0.000 0.203 300 R C 0.436 176.685 176.300 -0.085 0.000 1.011 300 R CA 0.522 56.532 56.100 -0.151 0.000 1.007 300 R CB -0.033 30.242 30.300 -0.042 0.000 0.911 300 R HN 0.230 nan 8.270 nan 0.000 0.468 301 E N 0.448 120.597 120.200 -0.085 0.000 2.197 301 E HA 0.127 8.721 4.350 7.074 0.000 0.281 301 E C -1.861 174.709 176.600 -0.051 0.000 0.995 301 E CA -2.420 53.949 56.400 -0.053 0.000 0.808 301 E CB 1.287 30.962 29.700 -0.042 0.000 1.093 301 E HN -0.146 nan 8.360 nan 0.000 0.394 302 P HA -0.196 nan 4.420 nan 0.000 0.216 302 P C 0.730 178.006 177.300 -0.040 0.000 1.154 302 P CA 1.432 64.509 63.100 -0.039 0.000 0.865 302 P CB 0.271 31.954 31.700 -0.028 0.000 0.789 303 N N -1.852 116.828 118.700 -0.033 0.000 2.336 303 N HA 0.086 9.071 4.740 7.074 0.000 0.189 303 N C 1.275 176.767 175.510 -0.030 0.000 1.113 303 N CA 0.808 53.839 53.050 -0.031 0.000 0.858 303 N CB -0.949 37.524 38.487 -0.023 0.000 0.970 303 N HN 0.198 nan 8.380 nan 0.000 0.471 304 G N -0.111 108.672 108.800 -0.028 0.000 2.189 304 G HA2 -0.361 7.843 3.960 7.074 0.000 0.267 304 G HA3 -0.361 7.843 3.960 7.074 0.000 0.267 304 G C -0.206 174.712 174.900 0.031 0.000 0.975 304 G CA 0.514 45.613 45.100 -0.002 0.000 0.644 304 G HN 0.511 nan 8.290 nan 0.000 0.537 305 K N 0.710 121.113 120.400 0.006 0.000 2.350 305 K HA 0.513 9.078 4.320 7.074 0.000 0.279 305 K C 0.245 176.843 176.600 -0.003 0.000 1.027 305 K CA 0.455 56.748 56.287 0.010 0.000 0.969 305 K CB 1.355 33.855 32.500 -0.001 0.000 0.954 305 K HN 0.187 nan 8.250 nan 0.000 0.474 306 S N 0.990 116.689 115.700 -0.002 0.000 2.568 306 S HA 0.203 8.917 4.470 7.074 0.000 0.293 306 S C -0.303 174.280 174.600 -0.029 0.000 1.089 306 S CA -0.789 57.388 58.200 -0.038 0.000 0.945 306 S CB 1.315 64.471 63.200 -0.075 0.000 1.077 306 S HN 0.528 nan 8.310 nan 0.000 0.485 307 D N 1.609 121.986 120.400 -0.038 0.000 2.339 307 D HA 0.183 9.067 4.640 7.074 0.000 0.217 307 D C 0.338 176.625 176.300 -0.022 0.000 1.050 307 D CA 0.251 54.238 54.000 -0.022 0.000 0.856 307 D CB 0.210 41.000 40.800 -0.017 0.000 0.922 307 D HN 0.432 nan 8.370 nan 0.000 0.518 308 R N 1.481 121.946 120.500 -0.058 0.000 2.590 308 R HA 0.095 8.680 4.340 7.074 0.000 0.274 308 R C 0.386 176.692 176.300 0.010 0.000 1.061 308 R CA -0.118 55.945 56.100 -0.062 0.000 1.081 308 R CB 0.772 30.916 30.300 -0.259 0.000 0.984 308 R HN 0.006 nan 8.270 nan 0.000 0.448 309 E N 3.301 123.557 120.200 0.093 0.000 2.354 309 E HA 0.136 8.731 4.350 7.074 0.000 0.269 309 E C -2.157 174.550 176.600 0.179 0.000 1.036 309 E CA -2.165 54.300 56.400 0.107 0.000 0.876 309 E CB 0.335 30.086 29.700 0.085 0.000 1.009 309 E HN 0.292 nan 8.360 nan 0.000 0.416 310 P HA 0.054 nan 4.420 nan 0.000 0.266 310 P C -0.527 176.826 177.300 0.089 0.000 1.195 310 P CA 0.375 63.545 63.100 0.116 0.000 0.768 310 P CB 0.474 32.224 31.700 0.083 0.000 0.838 311 L N 1.663 122.928 121.223 0.070 0.000 2.362 311 L HA 0.373 8.958 4.340 7.074 0.000 0.275 311 L C 0.508 177.454 176.870 0.127 0.000 0.998 311 L CA -0.794 54.061 54.840 0.026 0.000 0.820 311 L CB 2.059 44.042 42.059 -0.127 0.000 1.270 311 L HN 0.305 nan 8.230 nan 0.000 0.415 312 S N 0.829 116.560 115.700 0.052 0.000 2.548 312 S HA 0.085 8.799 4.470 7.074 0.000 0.277 312 S C 0.753 175.339 174.600 -0.023 0.000 1.315 312 S CA -0.056 58.156 58.200 0.019 0.000 1.050 312 S CB 0.445 63.612 63.200 -0.056 0.000 0.918 312 S HN 0.506 nan 8.310 nan 0.000 0.497 313 Y N 4.365 124.578 120.300 -0.146 0.000 2.224 313 Y HA 0.025 8.908 4.550 7.223 0.000 0.289 313 Y C 2.195 178.002 175.900 -0.155 0.000 1.146 313 Y CA 2.085 60.030 58.100 -0.258 0.000 1.182 313 Y CB -0.636 37.601 38.460 -0.371 0.000 0.983 313 Y HN 0.838 nan 8.280 nan 0.000 0.524 314 G N -0.407 108.264 108.800 -0.214 0.000 2.418 314 G HA2 -0.258 7.946 3.960 7.074 0.000 0.217 314 G HA3 -0.258 7.946 3.960 7.074 0.000 0.217 314 G C 1.353 176.053 174.900 -0.333 0.000 1.158 314 G CA 1.180 45.999 45.100 -0.467 0.000 0.771 314 G HN 0.333 nan 8.290 nan 0.000 0.545 315 D N -0.352 119.853 120.400 -0.326 0.000 2.097 315 D HA -0.144 8.740 4.640 7.074 0.000 0.195 315 D C 1.973 178.202 176.300 -0.119 0.000 0.989 315 D CA 1.059 54.966 54.000 -0.154 0.000 0.827 315 D CB -0.412 40.326 40.800 -0.104 0.000 0.966 315 D HN 0.406 nan 8.370 nan 0.000 0.456 316 Y N 1.429 121.574 120.300 -0.258 0.000 2.165 316 Y HA -0.228 4.287 4.550 -0.058 0.000 0.286 316 Y C 2.148 177.877 175.900 -0.285 0.000 1.155 316 Y CA 1.203 59.135 58.100 -0.280 0.000 1.164 316 Y CB -0.470 37.757 38.460 -0.390 0.000 0.978 316 Y HN -0.053 nan 8.280 nan 0.000 0.513 317 L N 0.778 121.745 121.223 -0.428 0.000 2.027 317 L HA -0.174 8.411 4.340 7.074 0.000 0.206 317 L C 2.302 179.010 176.870 -0.270 0.000 1.074 317 L CA 1.844 56.446 54.840 -0.397 0.000 0.745 317 L CB -0.958 41.056 42.059 -0.075 0.000 0.898 317 L HN 0.361 nan 8.230 nan 0.000 0.433 318 Q N -0.515 119.196 119.800 -0.148 0.000 2.030 318 Q HA -0.232 8.353 4.340 7.074 0.000 0.204 318 Q C 1.964 177.881 176.000 -0.140 0.000 0.986 318 Q CA 1.845 57.594 55.803 -0.090 0.000 0.843 318 Q CB -0.421 28.309 28.738 -0.014 0.000 0.904 318 Q HN 0.550 nan 8.270 nan 0.000 0.420 319 N N 0.134 118.728 118.700 -0.177 0.000 2.166 319 N HA -0.116 8.869 4.740 7.074 0.000 0.186 319 N C 1.807 177.185 175.510 -0.221 0.000 1.019 319 N CA 1.475 54.423 53.050 -0.169 0.000 0.856 319 N CB -0.603 37.794 38.487 -0.151 0.000 0.993 319 N HN 0.363 nan 8.380 nan 0.000 0.426 320 G N 0.927 109.511 108.800 -0.361 0.000 2.394 320 G HA2 -0.095 8.109 3.960 7.074 0.000 0.215 320 G HA3 -0.095 8.109 3.960 7.074 0.000 0.215 320 G C 1.679 176.425 174.900 -0.258 0.000 1.165 320 G CA 0.201 45.072 45.100 -0.382 0.000 0.784 320 G HN 0.207 nan 8.290 nan 0.000 0.535 321 L N 0.233 121.315 121.223 -0.235 0.000 2.072 321 L HA -0.029 8.556 4.340 7.074 0.000 0.205 321 L C 2.966 179.764 176.870 -0.120 0.000 1.079 321 L CA 0.277 55.015 54.840 -0.170 0.000 0.752 321 L CB -0.435 41.540 42.059 -0.141 0.000 0.906 321 L HN 0.066 nan 8.230 nan 0.000 0.436 322 V N 0.120 119.967 119.914 -0.111 0.000 2.295 322 V HA -0.292 8.072 4.120 7.074 0.000 0.246 322 V C 2.740 178.781 176.094 -0.088 0.000 1.049 322 V CA 2.115 64.365 62.300 -0.084 0.000 1.024 322 V CB -0.610 31.169 31.823 -0.074 0.000 0.648 322 V HN 0.637 nan 8.190 nan 0.000 0.447 323 S N -0.069 115.567 115.700 -0.106 0.000 2.368 323 S HA -0.190 8.524 4.470 7.074 0.000 0.225 323 S C 2.029 176.563 174.600 -0.111 0.000 1.030 323 S CA 1.556 59.695 58.200 -0.101 0.000 0.999 323 S CB -0.730 62.407 63.200 -0.105 0.000 0.844 323 S HN 0.484 nan 8.310 nan 0.000 0.459 324 L N 0.676 121.830 121.223 -0.114 0.000 2.042 324 L HA -0.108 8.476 4.340 7.074 0.000 0.210 324 L C 2.631 179.456 176.870 -0.075 0.000 1.076 324 L CA 1.679 56.458 54.840 -0.102 0.000 0.749 324 L CB -0.539 41.462 42.059 -0.096 0.000 0.893 324 L HN 0.359 nan 8.230 nan 0.000 0.432 325 I N -0.369 120.166 120.570 -0.058 0.000 2.202 325 I HA -0.311 8.103 4.170 7.074 0.000 0.242 325 I C 2.045 178.128 176.117 -0.056 0.000 1.091 325 I CA 1.659 62.940 61.300 -0.033 0.000 1.368 325 I CB -0.419 37.564 38.000 -0.028 0.000 1.058 325 I HN 0.325 nan 8.210 nan 0.000 0.410 326 N N 0.423 119.081 118.700 -0.070 0.000 2.166 326 N HA -0.229 8.755 4.740 7.074 0.000 0.186 326 N C 1.925 177.377 175.510 -0.098 0.000 1.019 326 N CA 0.994 54.000 53.050 -0.073 0.000 0.856 326 N CB -0.032 38.414 38.487 -0.067 0.000 0.993 326 N HN 0.305 nan 8.380 nan 0.000 0.426 327 K N 0.718 121.036 120.400 -0.135 0.000 2.044 327 K HA 0.003 8.568 4.320 7.074 0.000 0.204 327 K C 0.545 176.996 176.600 -0.249 0.000 1.049 327 K CA 1.132 57.299 56.287 -0.199 0.000 0.945 327 K CB 0.257 32.592 32.500 -0.276 0.000 0.724 327 K HN 0.082 nan 8.250 nan 0.000 0.440 328 N N -0.395 118.151 118.700 -0.257 0.000 2.184 328 N HA 0.164 9.149 4.740 7.074 0.000 0.206 328 N C -0.538 174.866 175.510 -0.176 0.000 1.151 328 N CA 0.731 53.566 53.050 -0.359 0.000 0.878 328 N CB 1.542 39.625 38.487 -0.674 0.000 1.014 328 N HN 0.419 nan 8.380 nan 0.000 0.512 329 G N 0.896 109.655 108.800 -0.067 0.000 2.662 329 G HA2 -0.176 8.029 3.960 7.074 0.000 0.686 329 G HA3 -0.176 8.029 3.960 7.074 0.000 0.686 329 G C -0.835 174.110 174.900 0.074 0.000 1.271 329 G CA -0.895 44.209 45.100 0.006 0.000 0.816 329 G HN 0.238 nan 8.290 nan 0.000 0.608 330 Q N 0.436 120.272 119.800 0.060 0.000 2.293 330 Q HA 0.559 9.143 4.340 7.074 0.000 0.263 330 Q C 1.211 177.319 176.000 0.180 0.000 1.002 330 Q CA 0.712 56.564 55.803 0.081 0.000 0.910 330 Q CB 0.378 29.110 28.738 -0.010 0.000 1.185 330 Q HN 1.309 nan 8.270 nan 0.000 0.401 331 T N 0.000 114.701 114.554 0.244 0.000 3.816 331 T HA 0.000 8.594 4.350 7.074 0.000 0.228 331 T CA 0.000 62.254 62.100 0.256 0.000 1.349 331 T CB 0.000 68.924 68.868 0.094 0.000 0.612 331 T HN 0.000 nan 8.240 nan 0.000 0.658