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 3nt4_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSLRIGVIGT GAIGKEHINR ITNKLSGAEI VAVTDVNQEA AQKVVEQYQL DATA SEQUENCE NATVYPNDDS LLADENVDAV LVTSWGPAHE SSVLKAIKAQ KYVFCEKPLA DATA SEQUENCE TTAEGCMRIV EEEIKVGKRL VQVGFMRRYD SGYVQLKEAL DNHVIGEPLM DATA SEQUENCE IHCAHRNPTV GDNYTTDMAV VDTLVHEIDV LHWLVNDDYE SVQVIYPKKS DATA SEQUENCE KNALPHLKDP QIVVIETKGG IVINAEIYVN CKYGYDIQCE IVGEDGIIKL DATA SEQUENCE PEPSSISLRK EGRFSTDILM DWQRRFVAAY DVEIQDFIDS IQKKGEVSGP DATA SEQUENCE TAWDGYIAAV TTDACVKAQE SGQKEKVELK EKPEFYQ 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.296 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.600 32.600 0.001 0.000 1.302 2 S N 3.278 118.976 115.700 -0.003 0.000 2.646 2 S HA 0.696 5.166 4.470 0.001 0.000 0.276 2 S C -0.535 174.062 174.600 -0.005 0.000 1.222 2 S CA -0.915 57.280 58.200 -0.008 0.000 1.014 2 S CB 1.644 64.842 63.200 -0.003 0.000 0.991 2 S HN 0.754 nan 8.310 nan 0.000 0.533 3 L N 1.898 123.112 121.223 -0.016 0.000 2.410 3 L HA 0.361 4.702 4.340 0.001 0.000 0.273 3 L C 0.195 177.076 176.870 0.019 0.000 1.144 3 L CA 0.230 55.063 54.840 -0.011 0.000 0.863 3 L CB 0.095 42.122 42.059 -0.053 0.000 1.140 3 L HN 0.697 nan 8.230 nan 0.000 0.463 4 R N 6.308 126.831 120.500 0.038 0.000 2.198 4 R HA 0.508 4.848 4.340 0.001 0.000 0.339 4 R C -0.865 175.479 176.300 0.073 0.000 1.020 4 R CA -0.262 55.868 56.100 0.050 0.000 0.864 4 R CB 0.668 30.998 30.300 0.049 0.000 1.105 4 R HN 0.618 nan 8.270 nan 0.000 0.463 5 I N 1.584 122.198 120.570 0.072 0.000 2.404 5 I HA 0.349 4.519 4.170 0.001 0.000 0.293 5 I C 0.551 176.715 176.117 0.078 0.000 0.992 5 I CA -0.610 60.745 61.300 0.092 0.000 1.149 5 I CB 2.190 40.244 38.000 0.091 0.000 1.315 5 I HN 0.626 nan 8.210 nan 0.000 0.446 6 G N 5.494 114.344 108.800 0.084 0.000 2.372 6 G HA2 0.557 4.517 3.960 0.001 0.000 0.323 6 G HA3 0.557 4.517 3.960 0.001 0.000 0.323 6 G C -0.844 174.092 174.900 0.061 0.000 1.152 6 G CA -0.317 44.828 45.100 0.077 0.000 0.906 6 G HN 0.336 nan 8.290 nan 0.000 0.460 7 V N 4.131 124.080 119.914 0.058 0.000 2.333 7 V HA 0.286 4.407 4.120 0.001 0.000 0.274 7 V C 0.156 176.281 176.094 0.052 0.000 1.028 7 V CA -0.514 61.812 62.300 0.043 0.000 0.851 7 V CB 1.011 32.852 31.823 0.031 0.000 1.000 7 V HN 0.610 nan 8.190 nan 0.000 0.456 8 I N 4.893 125.487 120.570 0.040 0.000 2.291 8 I HA 0.617 4.788 4.170 0.001 0.000 0.292 8 I C 0.860 177.006 176.117 0.049 0.000 1.064 8 I CA 0.113 61.439 61.300 0.044 0.000 1.269 8 I CB 0.880 38.896 38.000 0.026 0.000 1.418 8 I HN 0.873 nan 8.210 nan 0.000 0.485 9 G N 3.464 112.305 108.800 0.069 0.000 3.035 9 G HA2 -0.139 3.821 3.960 0.001 0.000 0.674 9 G HA3 -0.139 3.821 3.960 0.001 0.000 0.674 9 G C -0.029 174.916 174.900 0.076 0.000 1.159 9 G CA -0.321 44.830 45.100 0.085 0.000 1.098 9 G HN 0.740 nan 8.290 nan 0.000 0.473 10 T N 0.506 115.103 114.554 0.073 0.000 3.213 10 T HA 0.650 5.000 4.350 0.001 0.000 0.240 10 T C 1.312 176.053 174.700 0.068 0.000 1.033 10 T CA 0.742 62.881 62.100 0.064 0.000 1.087 10 T CB 0.851 69.758 68.868 0.065 0.000 1.119 10 T HN 1.506 nan 8.240 nan 0.000 0.571 11 G N 0.834 109.679 108.800 0.075 0.000 2.582 11 G HA2 0.553 4.513 3.960 0.001 0.000 0.232 11 G HA3 0.553 4.513 3.960 0.001 0.000 0.232 11 G C 1.285 176.222 174.900 0.062 0.000 1.458 11 G CA -0.331 44.816 45.100 0.077 0.000 1.062 11 G HN 0.488 nan 8.290 nan 0.000 0.566 12 A N -0.930 121.930 122.820 0.067 0.000 1.877 12 A HA -0.019 4.301 4.320 0.001 0.000 0.216 12 A C 2.344 179.925 177.584 -0.005 0.000 1.186 12 A CA 1.819 53.884 52.037 0.047 0.000 0.620 12 A CB -0.488 18.558 19.000 0.077 0.000 0.822 12 A HN 0.428 nan 8.150 nan 0.000 0.443 13 I N -0.146 120.421 120.570 -0.004 0.000 2.406 13 I HA 0.003 4.174 4.170 0.001 0.000 0.249 13 I C 2.362 178.375 176.117 -0.173 0.000 1.122 13 I CA 1.147 62.374 61.300 -0.123 0.000 1.431 13 I CB -0.705 37.267 38.000 -0.047 0.000 1.087 13 I HN 0.236 nan 8.210 nan 0.000 0.424 14 G N -0.155 108.632 108.800 -0.023 0.000 2.422 14 G HA2 -0.259 3.701 3.960 0.001 0.000 0.218 14 G HA3 -0.259 3.701 3.960 0.001 0.000 0.218 14 G C 1.822 176.696 174.900 -0.045 0.000 1.146 14 G CA 0.690 45.800 45.100 0.017 0.000 0.769 14 G HN 0.309 nan 8.290 nan 0.000 0.547 15 K N -0.123 120.245 120.400 -0.053 0.000 2.097 15 K HA -0.009 4.312 4.320 0.001 0.000 0.205 15 K C 2.479 178.970 176.600 -0.182 0.000 1.050 15 K CA 0.948 57.185 56.287 -0.083 0.000 0.938 15 K CB -0.004 32.537 32.500 0.069 0.000 0.718 15 K HN 0.057 nan 8.250 nan 0.000 0.442 16 E N 0.150 120.241 120.200 -0.181 0.000 2.106 16 E HA -0.159 4.192 4.350 0.001 0.000 0.192 16 E C 1.940 178.404 176.600 -0.227 0.000 0.984 16 E CA 1.223 57.486 56.400 -0.230 0.000 0.806 16 E CB -0.083 29.426 29.700 -0.318 0.000 0.750 16 E HN 0.379 nan 8.360 nan 0.000 0.458 17 H N -0.013 118.948 119.070 -0.182 0.000 2.423 17 H HA 0.027 4.583 4.556 0.001 0.000 0.297 17 H C 2.313 177.513 175.328 -0.215 0.000 1.075 17 H CA 0.642 56.571 56.048 -0.198 0.000 1.342 17 H CB -0.175 29.471 29.762 -0.193 0.000 1.395 17 H HN 0.165 nan 8.280 nan 0.000 0.530 18 I N 0.699 121.180 120.570 -0.147 0.000 2.252 18 I HA -0.261 3.910 4.170 0.001 0.000 0.245 18 I C 2.388 178.270 176.117 -0.391 0.000 1.102 18 I CA 1.260 62.392 61.300 -0.280 0.000 1.385 18 I CB -0.084 37.675 38.000 -0.401 0.000 1.064 18 I HN 0.193 nan 8.210 nan 0.000 0.414 19 N N 1.377 119.794 118.700 -0.471 0.000 2.142 19 N HA -0.227 4.513 4.740 0.001 0.000 0.186 19 N C 2.008 177.453 175.510 -0.108 0.000 1.023 19 N CA 1.532 54.398 53.050 -0.306 0.000 0.852 19 N CB -0.081 38.334 38.487 -0.120 0.000 0.998 19 N HN 0.278 nan 8.380 nan 0.000 0.424 20 R N 0.239 120.688 120.500 -0.085 0.000 2.075 20 R HA 0.033 4.373 4.340 0.001 0.000 0.232 20 R C 2.099 178.374 176.300 -0.041 0.000 1.126 20 R CA 1.434 57.511 56.100 -0.037 0.000 0.963 20 R CB -0.836 29.458 30.300 -0.011 0.000 0.858 20 R HN 0.254 nan 8.270 nan 0.000 0.435 21 I N 1.402 121.934 120.570 -0.062 0.000 2.454 21 I HA -0.182 3.989 4.170 0.001 0.000 0.254 21 I C 1.497 177.589 176.117 -0.041 0.000 1.156 21 I CA 1.384 62.650 61.300 -0.056 0.000 1.433 21 I CB -0.179 37.781 38.000 -0.068 0.000 1.082 21 I HN 0.317 nan 8.210 nan 0.000 0.432 22 T N -0.276 114.248 114.554 -0.050 0.000 3.010 22 T HA 0.084 4.435 4.350 0.001 0.000 0.252 22 T C 1.384 176.089 174.700 0.008 0.000 1.047 22 T CA 0.707 62.795 62.100 -0.019 0.000 1.140 22 T CB 0.098 68.954 68.868 -0.019 0.000 0.885 22 T HN 0.256 nan 8.240 nan 0.000 0.464 23 N N 0.140 118.846 118.700 0.010 0.000 2.159 23 N HA 0.243 4.983 4.740 0.001 0.000 0.217 23 N C 0.853 176.372 175.510 0.015 0.000 1.223 23 N CA 0.144 53.209 53.050 0.025 0.000 0.896 23 N CB 1.129 39.646 38.487 0.050 0.000 1.064 23 N HN 0.327 nan 8.380 nan 0.000 0.518 24 K N -0.411 119.991 120.400 0.004 0.000 2.585 24 K HA 0.306 4.627 4.320 0.001 0.000 0.198 24 K C 0.744 177.344 176.600 -0.000 0.000 1.403 24 K CA 0.073 56.362 56.287 0.004 0.000 1.021 24 K CB 1.130 33.634 32.500 0.006 0.000 1.558 24 K HN -0.120 nan 8.250 nan 0.000 0.524 25 L N 0.749 121.967 121.223 -0.009 0.000 2.682 25 L HA 0.313 4.653 4.340 0.001 0.000 0.209 25 L C 0.381 177.244 176.870 -0.012 0.000 1.195 25 L CA -0.483 54.348 54.840 -0.014 0.000 0.869 25 L CB 0.795 42.838 42.059 -0.027 0.000 1.599 25 L HN 0.022 nan 8.230 nan 0.000 0.518 26 S N -1.446 114.245 115.700 -0.016 0.000 2.548 26 S HA 0.595 5.066 4.470 0.001 0.000 0.276 26 S C -0.087 174.500 174.600 -0.020 0.000 1.129 26 S CA 0.188 58.380 58.200 -0.014 0.000 0.931 26 S CB 1.490 64.684 63.200 -0.010 0.000 1.068 26 S HN 1.023 nan 8.310 nan 0.000 0.480 27 G N 1.719 110.509 108.800 -0.017 0.000 2.140 27 G HA2 0.339 4.299 3.960 0.001 0.000 0.211 27 G HA3 0.339 4.299 3.960 0.001 0.000 0.211 27 G C 0.062 174.948 174.900 -0.024 0.000 1.013 27 G CA -0.057 45.030 45.100 -0.022 0.000 0.705 27 G HN 1.694 nan 8.290 nan 0.000 0.508 28 A N -0.722 122.089 122.820 -0.015 0.000 2.601 28 A HA 0.925 5.245 4.320 0.001 0.000 0.291 28 A C -0.596 176.988 177.584 -0.001 0.000 1.075 28 A CA 0.225 52.257 52.037 -0.007 0.000 0.671 28 A CB 1.220 20.216 19.000 -0.006 0.000 1.277 28 A HN 1.627 nan 8.150 nan 0.000 0.417 29 E N 0.528 120.733 120.200 0.009 0.000 2.412 29 E HA 0.643 4.994 4.350 0.001 0.000 0.279 29 E C -1.418 175.194 176.600 0.020 0.000 0.984 29 E CA -0.977 55.429 56.400 0.011 0.000 0.788 29 E CB 1.229 30.938 29.700 0.015 0.000 1.277 29 E HN 0.363 nan 8.360 nan 0.000 0.455 30 I N 2.973 123.552 120.570 0.015 0.000 2.312 30 I HA 0.098 4.268 4.170 0.001 0.000 0.291 30 I C 1.012 177.154 176.117 0.041 0.000 1.031 30 I CA -0.639 60.676 61.300 0.025 0.000 1.293 30 I CB 0.857 38.860 38.000 0.005 0.000 1.403 30 I HN 0.727 nan 8.210 nan 0.000 0.484 31 V N 3.023 122.973 119.914 0.060 0.000 3.645 31 V HA 0.689 4.810 4.120 0.001 0.000 0.275 31 V C 0.538 176.696 176.094 0.105 0.000 1.356 31 V CA 0.250 62.593 62.300 0.071 0.000 1.051 31 V CB 0.550 32.417 31.823 0.073 0.000 0.828 31 V HN 0.709 nan 8.190 nan 0.000 0.441 32 A N 0.536 123.431 122.820 0.126 0.000 2.547 32 A HA 0.871 5.192 4.320 0.001 0.000 0.297 32 A C -0.833 176.849 177.584 0.163 0.000 1.056 32 A CA 0.086 52.246 52.037 0.206 0.000 0.688 32 A CB 2.108 21.304 19.000 0.327 0.000 1.282 32 A HN 1.505 nan 8.150 nan 0.000 0.400 33 V N -1.257 118.764 119.914 0.179 0.000 3.160 33 V HA 1.021 5.142 4.120 0.001 0.000 0.310 33 V C -0.550 175.643 176.094 0.166 0.000 1.181 33 V CA -0.046 62.334 62.300 0.133 0.000 1.047 33 V CB 1.548 33.421 31.823 0.084 0.000 1.068 33 V HN 1.873 nan 8.190 nan 0.000 0.441 34 T N 0.913 115.539 114.554 0.120 0.000 3.486 34 T HA 0.480 4.831 4.350 0.001 0.000 0.375 34 T C -2.113 172.638 174.700 0.084 0.000 1.459 34 T CA -0.004 62.165 62.100 0.116 0.000 1.151 34 T CB 1.342 70.292 68.868 0.136 0.000 1.336 34 T HN 1.367 nan 8.240 nan 0.000 0.477 35 D N 2.246 122.689 120.400 0.072 0.000 2.645 35 D HA 0.537 5.178 4.640 0.001 0.000 0.228 35 D C 1.125 177.454 176.300 0.048 0.000 1.148 35 D CA -0.578 53.459 54.000 0.062 0.000 0.860 35 D CB 2.141 42.974 40.800 0.055 0.000 1.548 35 D HN 0.263 nan 8.370 nan 0.000 0.460 36 V N 1.777 121.717 119.914 0.042 0.000 2.469 36 V HA -0.147 3.973 4.120 0.001 0.000 0.251 36 V C 0.926 177.023 176.094 0.005 0.000 1.064 36 V CA 1.514 63.826 62.300 0.020 0.000 1.066 36 V CB -0.582 31.242 31.823 0.002 0.000 0.667 36 V HN 0.567 nan 8.190 nan 0.000 0.461 37 N N 0.368 119.073 118.700 0.007 0.000 3.083 37 N HA 0.059 4.799 4.740 0.001 0.000 0.260 37 N C 1.077 176.596 175.510 0.016 0.000 1.163 37 N CA 0.130 53.182 53.050 0.004 0.000 1.060 37 N CB 0.610 39.096 38.487 -0.002 0.000 1.345 37 N HN 0.488 nan 8.380 nan 0.000 0.515 38 Q N 1.091 120.901 119.800 0.017 0.000 2.217 38 Q HA -0.237 4.103 4.340 0.001 0.000 0.209 38 Q C 1.327 177.337 176.000 0.017 0.000 0.988 38 Q CA 1.703 57.520 55.803 0.022 0.000 0.878 38 Q CB 0.110 28.860 28.738 0.021 0.000 0.909 38 Q HN 0.716 nan 8.270 nan 0.000 0.424 39 E N -0.683 119.524 120.200 0.010 0.000 2.077 39 E HA -0.219 4.131 4.350 0.001 0.000 0.193 39 E C 1.783 178.391 176.600 0.013 0.000 0.989 39 E CA 1.027 57.432 56.400 0.008 0.000 0.800 39 E CB -0.185 29.517 29.700 0.003 0.000 0.746 39 E HN 0.512 nan 8.360 nan 0.000 0.452 40 A N 1.067 123.898 122.820 0.017 0.000 1.972 40 A HA -0.078 4.243 4.320 0.001 0.000 0.219 40 A C 2.346 179.953 177.584 0.038 0.000 1.169 40 A CA 1.634 53.686 52.037 0.026 0.000 0.635 40 A CB -0.616 18.400 19.000 0.027 0.000 0.810 40 A HN 0.410 nan 8.150 nan 0.000 0.446 41 A N -0.658 122.185 122.820 0.039 0.000 1.933 41 A HA -0.207 4.114 4.320 0.001 0.000 0.218 41 A C 2.103 179.713 177.584 0.043 0.000 1.175 41 A CA 1.636 53.702 52.037 0.048 0.000 0.628 41 A CB -0.524 18.505 19.000 0.049 0.000 0.814 41 A HN 0.644 nan 8.150 nan 0.000 0.444 42 Q N -0.217 119.599 119.800 0.027 0.000 2.124 42 Q HA -0.161 4.180 4.340 0.001 0.000 0.202 42 Q C 1.999 178.012 176.000 0.023 0.000 0.977 42 Q CA 1.609 57.423 55.803 0.018 0.000 0.850 42 Q CB -0.154 28.588 28.738 0.006 0.000 0.901 42 Q HN 0.664 nan 8.270 nan 0.000 0.429 43 K N 0.044 120.458 120.400 0.024 0.000 2.057 43 K HA -0.091 4.229 4.320 0.001 0.000 0.206 43 K C 2.139 178.761 176.600 0.037 0.000 1.050 43 K CA 1.249 57.547 56.287 0.018 0.000 0.935 43 K CB -0.232 32.274 32.500 0.011 0.000 0.715 43 K HN 0.027 nan 8.250 nan 0.000 0.439 44 V N 1.785 121.746 119.914 0.079 0.000 2.282 44 V HA -0.256 3.864 4.120 0.001 0.000 0.249 44 V C 2.437 178.645 176.094 0.191 0.000 1.057 44 V CA 1.679 64.081 62.300 0.171 0.000 1.032 44 V CB -0.470 31.459 31.823 0.176 0.000 0.645 44 V HN 0.081 nan 8.190 nan 0.000 0.447 45 V N -0.258 119.725 119.914 0.115 0.000 2.324 45 V HA -0.315 3.805 4.120 0.001 0.000 0.250 45 V C 2.385 178.522 176.094 0.070 0.000 1.060 45 V CA 2.329 64.685 62.300 0.093 0.000 1.042 45 V CB -0.672 31.181 31.823 0.050 0.000 0.650 45 V HN 0.647 nan 8.190 nan 0.000 0.450 46 E N -0.498 119.723 120.200 0.035 0.000 2.046 46 E HA -0.258 4.092 4.350 0.001 0.000 0.190 46 E C 2.296 178.879 176.600 -0.029 0.000 0.982 46 E CA 1.149 57.551 56.400 0.004 0.000 0.800 46 E CB -0.198 29.496 29.700 -0.010 0.000 0.756 46 E HN 0.628 nan 8.360 nan 0.000 0.449 47 Q N 0.028 119.787 119.800 -0.068 0.000 2.133 47 Q HA -0.216 4.124 4.340 0.001 0.000 0.208 47 Q C 0.866 176.660 176.000 -0.342 0.000 0.991 47 Q CA 1.643 57.304 55.803 -0.236 0.000 0.867 47 Q CB -0.016 28.530 28.738 -0.321 0.000 0.911 47 Q HN 0.361 nan 8.270 nan 0.000 0.417 48 Y N -0.436 119.862 120.300 -0.003 0.000 2.524 48 Y HA 0.195 4.746 4.550 0.001 0.000 0.266 48 Y C -0.000 175.900 175.900 -0.000 0.000 1.180 48 Y CA -0.059 58.040 58.100 -0.002 0.000 1.244 48 Y CB 0.553 39.014 38.460 0.001 0.000 1.125 48 Y HN 0.143 nan 8.280 nan 0.000 0.524 49 Q N 0.078 119.930 119.800 0.086 0.000 2.457 49 Q HA -0.207 4.133 4.340 0.001 0.000 0.283 49 Q C -0.617 175.423 176.000 0.067 0.000 1.234 49 Q CA 0.516 56.353 55.803 0.057 0.000 0.877 49 Q CB -1.727 27.035 28.738 0.040 0.000 1.250 49 Q HN 0.496 nan 8.270 nan 0.000 0.481 50 L N -0.399 120.874 121.223 0.084 0.000 2.464 50 L HA 0.165 4.505 4.340 0.001 0.000 0.264 50 L C 0.878 177.772 176.870 0.040 0.000 1.199 50 L CA -0.203 54.676 54.840 0.065 0.000 0.818 50 L CB 0.319 42.420 42.059 0.070 0.000 1.102 50 L HN 0.085 nan 8.230 nan 0.000 0.473 51 N N 1.565 120.285 118.700 0.033 0.000 3.170 51 N HA 0.435 5.176 4.740 0.001 0.000 0.305 51 N C -0.734 174.791 175.510 0.024 0.000 1.499 51 N CA -0.047 53.017 53.050 0.024 0.000 1.110 51 N CB 0.844 39.344 38.487 0.022 0.000 1.390 51 N HN 0.630 nan 8.380 nan 0.000 0.508 52 A N -0.326 122.507 122.820 0.021 0.000 2.413 52 A HA 0.712 5.033 4.320 0.001 0.000 0.307 52 A C -0.005 177.570 177.584 -0.015 0.000 1.087 52 A CA -0.598 51.454 52.037 0.024 0.000 0.750 52 A CB 0.856 19.882 19.000 0.044 0.000 1.296 52 A HN 0.201 nan 8.150 nan 0.000 0.423 53 T N 1.100 115.632 114.554 -0.037 0.000 2.869 53 T HA 0.417 4.767 4.350 0.001 0.000 0.295 53 T C -0.116 174.445 174.700 -0.233 0.000 0.987 53 T CA -0.088 61.884 62.100 -0.212 0.000 1.109 53 T CB 0.858 69.480 68.868 -0.411 0.000 0.932 53 T HN 0.433 nan 8.240 nan 0.000 0.518 54 V N 4.730 124.483 119.914 -0.268 0.000 2.270 54 V HA 0.248 4.369 4.120 0.001 0.000 0.263 54 V C -0.557 175.419 176.094 -0.197 0.000 1.066 54 V CA -0.825 61.389 62.300 -0.144 0.000 0.857 54 V CB -1.043 30.741 31.823 -0.065 0.000 1.099 54 V HN 0.750 nan 8.190 nan 0.000 0.476 55 Y N 5.750 126.062 120.300 0.020 0.000 2.299 55 Y HA 0.250 4.801 4.550 0.001 0.000 0.335 55 Y C -1.105 174.806 175.900 0.018 0.000 1.287 55 Y CA -1.777 56.334 58.100 0.019 0.000 1.424 55 Y CB 0.337 38.809 38.460 0.020 0.000 1.326 55 Y HN 0.376 nan 8.280 nan 0.000 0.567 56 P HA 0.017 nan 4.420 nan 0.000 0.230 56 P C -1.074 176.285 177.300 0.097 0.000 1.168 56 P CA 0.883 64.046 63.100 0.105 0.000 0.793 56 P CB 0.361 32.110 31.700 0.082 0.000 0.851 57 N N -2.481 116.288 118.700 0.116 0.000 3.116 57 N HA 0.075 4.816 4.740 0.001 0.000 0.244 57 N C -0.055 175.480 175.510 0.041 0.000 1.485 57 N CA -0.679 52.413 53.050 0.071 0.000 0.884 57 N CB -0.230 38.287 38.487 0.049 0.000 1.415 57 N HN -0.355 nan 8.380 nan 0.000 0.524 58 D N -0.903 119.510 120.400 0.020 0.000 2.219 58 D HA -0.155 4.485 4.640 0.001 0.000 0.205 58 D C 0.365 176.633 176.300 -0.054 0.000 0.970 58 D CA 1.146 55.138 54.000 -0.013 0.000 0.851 58 D CB -0.365 40.438 40.800 0.005 0.000 0.943 58 D HN 0.582 nan 8.370 nan 0.000 0.488 59 D N 0.889 121.268 120.400 -0.036 0.000 2.097 59 D HA -0.102 4.538 4.640 0.001 0.000 0.195 59 D C 2.078 178.321 176.300 -0.096 0.000 0.989 59 D CA 1.460 55.431 54.000 -0.048 0.000 0.827 59 D CB 0.007 40.797 40.800 -0.018 0.000 0.966 59 D HN 0.208 nan 8.370 nan 0.000 0.456 60 S N 1.413 117.057 115.700 -0.092 0.000 2.348 60 S HA -0.145 4.326 4.470 0.001 0.000 0.221 60 S C 2.170 176.420 174.600 -0.583 0.000 1.033 60 S CA 0.519 58.630 58.200 -0.149 0.000 1.010 60 S CB -0.522 62.727 63.200 0.081 0.000 0.891 60 S HN 0.220 nan 8.310 nan 0.000 0.442 61 L N 1.275 122.088 121.223 -0.683 0.000 2.046 61 L HA -0.005 4.336 4.340 0.001 0.000 0.208 61 L C 2.092 178.666 176.870 -0.492 0.000 1.077 61 L CA 1.302 55.563 54.840 -0.965 0.000 0.747 61 L CB -0.260 41.586 42.059 -0.357 0.000 0.896 61 L HN 0.270 nan 8.230 nan 0.000 0.432 62 L N -0.482 120.583 121.223 -0.264 0.000 2.275 62 L HA -0.134 4.207 4.340 0.001 0.000 0.215 62 L C 2.670 179.455 176.870 -0.142 0.000 1.119 62 L CA 0.742 55.492 54.840 -0.150 0.000 0.790 62 L CB -0.659 41.346 42.059 -0.089 0.000 0.919 62 L HN 0.357 nan 8.230 nan 0.000 0.443 63 A N -0.969 121.743 122.820 -0.180 0.000 1.968 63 A HA -0.160 4.160 4.320 0.001 0.000 0.217 63 A C 1.055 178.581 177.584 -0.097 0.000 1.169 63 A CA 0.496 52.464 52.037 -0.116 0.000 0.638 63 A CB -0.357 18.588 19.000 -0.092 0.000 0.812 63 A HN 0.323 nan 8.150 nan 0.000 0.446 64 D N 0.443 120.745 120.400 -0.162 0.000 2.472 64 D HA 0.011 4.652 4.640 0.001 0.000 0.248 64 D C 0.758 177.047 176.300 -0.018 0.000 1.174 64 D CA 0.335 54.306 54.000 -0.048 0.000 0.883 64 D CB 0.510 41.302 40.800 -0.014 0.000 1.149 64 D HN 0.481 nan 8.370 nan 0.000 0.488 65 E N 2.382 122.589 120.200 0.011 0.000 2.216 65 E HA -0.116 4.234 4.350 0.001 0.000 0.192 65 E C 1.464 178.078 176.600 0.023 0.000 0.988 65 E CA 0.180 56.586 56.400 0.009 0.000 0.834 65 E CB 0.048 29.755 29.700 0.011 0.000 0.772 65 E HN 0.566 nan 8.360 nan 0.000 0.479 66 N N 1.369 120.093 118.700 0.040 0.000 2.521 66 N HA -0.064 4.676 4.740 0.001 0.000 0.188 66 N C 0.465 176.007 175.510 0.052 0.000 1.146 66 N CA 0.276 53.353 53.050 0.046 0.000 0.893 66 N CB 0.201 38.720 38.487 0.053 0.000 0.975 66 N HN 0.004 nan 8.380 nan 0.000 0.451 67 V N 0.035 119.978 119.914 0.049 0.000 2.472 67 V HA 0.386 4.507 4.120 0.001 0.000 0.290 67 V C -0.370 175.754 176.094 0.049 0.000 1.037 67 V CA -0.589 61.743 62.300 0.054 0.000 0.908 67 V CB 1.652 33.505 31.823 0.049 0.000 0.985 67 V HN 0.074 nan 8.190 nan 0.000 0.454 68 D N 3.460 123.907 120.400 0.078 0.000 2.500 68 D HA 0.569 5.210 4.640 0.001 0.000 0.217 68 D C 0.327 176.738 176.300 0.186 0.000 1.159 68 D CA 0.745 54.804 54.000 0.099 0.000 0.828 68 D CB 0.842 41.708 40.800 0.110 0.000 1.039 68 D HN 1.096 nan 8.370 nan 0.000 0.512 69 A N 0.370 123.305 122.820 0.192 0.000 2.589 69 A HA 0.663 4.984 4.320 0.001 0.000 0.296 69 A C -1.163 176.567 177.584 0.245 0.000 1.062 69 A CA -0.653 51.563 52.037 0.299 0.000 0.686 69 A CB 1.685 20.899 19.000 0.357 0.000 1.282 69 A HN 0.395 nan 8.150 nan 0.000 0.404 70 V N -0.748 119.318 119.914 0.254 0.000 2.962 70 V HA 0.887 5.007 4.120 0.001 0.000 0.313 70 V C -1.363 174.785 176.094 0.091 0.000 1.099 70 V CA -1.018 61.366 62.300 0.139 0.000 0.971 70 V CB 1.612 33.483 31.823 0.079 0.000 1.028 70 V HN 0.721 nan 8.190 nan 0.000 0.430 71 L N 3.862 125.101 121.223 0.028 0.000 2.276 71 L HA 0.531 4.872 4.340 0.001 0.000 0.286 71 L C 0.058 176.925 176.870 -0.004 0.000 1.024 71 L CA -0.249 54.587 54.840 -0.006 0.000 0.826 71 L CB 1.480 43.512 42.059 -0.045 0.000 1.211 71 L HN 0.644 nan 8.230 nan 0.000 0.422 72 V N 3.236 123.116 119.914 -0.057 0.000 2.322 72 V HA 0.274 4.395 4.120 0.001 0.000 0.258 72 V C 0.698 176.649 176.094 -0.239 0.000 1.074 72 V CA -0.074 62.135 62.300 -0.151 0.000 0.909 72 V CB 0.396 32.080 31.823 -0.232 0.000 1.090 72 V HN 0.901 nan 8.190 nan 0.000 0.486 73 T N -0.347 114.146 114.554 -0.101 0.000 3.584 73 T HA 0.312 4.662 4.350 0.001 0.000 0.259 73 T C 0.344 175.096 174.700 0.086 0.000 1.009 73 T CA -0.077 62.015 62.100 -0.014 0.000 1.103 73 T CB 0.288 69.222 68.868 0.109 0.000 1.099 73 T HN 0.602 nan 8.240 nan 0.000 0.539 74 S N -0.300 115.466 115.700 0.111 0.000 2.718 74 S HA 0.646 5.117 4.470 0.001 0.000 0.292 74 S C -0.292 174.565 174.600 0.428 0.000 1.125 74 S CA -1.078 57.276 58.200 0.256 0.000 1.013 74 S CB 0.143 63.478 63.200 0.224 0.000 1.192 74 S HN 0.524 nan 8.310 nan 0.000 0.535 75 W N 1.920 123.307 121.300 0.146 0.000 2.385 75 W HA 0.379 5.039 4.660 0.001 0.000 0.336 75 W C 1.464 177.957 176.519 -0.042 0.000 1.351 75 W CA 0.423 57.804 57.345 0.060 0.000 1.295 75 W CB -0.475 29.003 29.460 0.029 0.000 1.239 75 W HN 0.957 nan 8.180 nan 0.000 0.565 76 G N 6.319 114.759 108.800 -0.600 0.000 2.703 76 G HA2 -0.336 3.624 3.960 0.001 0.000 0.222 76 G HA3 -0.336 3.624 3.960 0.001 0.000 0.222 76 G C -0.730 173.676 174.900 -0.825 0.000 1.183 76 G CA 1.513 46.013 45.100 -1.000 0.000 0.775 76 G HN 0.505 nan 8.290 nan 0.000 0.615 77 P HA 0.077 nan 4.420 nan 0.000 0.225 77 P C 1.725 178.957 177.300 -0.113 0.000 1.148 77 P CA 1.556 64.402 63.100 -0.424 0.000 0.779 77 P CB -0.073 31.296 31.700 -0.552 0.000 0.780 78 A N -1.697 121.139 122.820 0.026 0.000 2.030 78 A HA -0.111 4.209 4.320 0.001 0.000 0.215 78 A C 1.840 179.535 177.584 0.184 0.000 1.164 78 A CA 0.603 52.741 52.037 0.169 0.000 0.697 78 A CB -1.395 17.767 19.000 0.271 0.000 0.827 78 A HN 0.210 nan 8.150 nan 0.000 0.457 79 H N -0.342 118.720 119.070 -0.013 0.000 2.260 79 H HA -0.279 4.277 4.556 0.001 0.000 0.288 79 H C 2.137 177.450 175.328 -0.025 0.000 1.094 79 H CA 1.730 57.760 56.048 -0.031 0.000 1.197 79 H CB -0.140 29.577 29.762 -0.075 0.000 1.346 79 H HN 0.706 nan 8.280 nan 0.000 0.486 80 E N 0.584 120.851 120.200 0.112 0.000 2.136 80 E HA -0.277 4.074 4.350 0.001 0.000 0.208 80 E C 2.505 179.130 176.600 0.042 0.000 1.035 80 E CA 1.647 58.078 56.400 0.050 0.000 0.838 80 E CB -0.140 29.573 29.700 0.022 0.000 0.748 80 E HN 0.271 nan 8.360 nan 0.000 0.459 81 S N -0.520 115.210 115.700 0.050 0.000 2.343 81 S HA -0.166 4.304 4.470 0.001 0.000 0.219 81 S C 2.144 176.763 174.600 0.032 0.000 1.033 81 S CA 1.904 60.128 58.200 0.040 0.000 1.014 81 S CB -0.384 62.847 63.200 0.051 0.000 0.915 81 S HN 0.373 nan 8.310 nan 0.000 0.435 82 S N 0.885 116.606 115.700 0.036 0.000 2.382 82 S HA -0.066 4.404 4.470 0.001 0.000 0.228 82 S C 1.935 176.539 174.600 0.008 0.000 1.027 82 S CA 1.352 59.563 58.200 0.019 0.000 0.991 82 S CB -0.614 62.595 63.200 0.015 0.000 0.823 82 S HN 0.442 nan 8.310 nan 0.000 0.469 83 V N 2.200 122.119 119.914 0.007 0.000 2.343 83 V HA -0.175 3.945 4.120 0.001 0.000 0.247 83 V C 2.191 178.293 176.094 0.013 0.000 1.051 83 V CA 1.532 63.835 62.300 0.005 0.000 1.036 83 V CB -0.821 31.004 31.823 0.003 0.000 0.654 83 V HN 0.403 nan 8.190 nan 0.000 0.451 84 L N -0.495 120.736 121.223 0.014 0.000 2.017 84 L HA -0.200 4.140 4.340 0.001 0.000 0.208 84 L C 2.632 179.504 176.870 0.003 0.000 1.073 84 L CA 1.801 56.647 54.840 0.010 0.000 0.745 84 L CB -0.641 41.424 42.059 0.010 0.000 0.894 84 L HN 0.277 nan 8.230 nan 0.000 0.432 85 K N 0.098 120.499 120.400 0.002 0.000 2.032 85 K HA -0.169 4.151 4.320 0.001 0.000 0.209 85 K C 2.251 178.845 176.600 -0.011 0.000 1.048 85 K CA 1.473 57.757 56.287 -0.006 0.000 0.927 85 K CB -0.404 32.093 32.500 -0.006 0.000 0.712 85 K HN 0.286 nan 8.250 nan 0.000 0.441 86 A N 1.659 124.476 122.820 -0.005 0.000 1.940 86 A HA -0.170 4.151 4.320 0.001 0.000 0.219 86 A C 2.157 179.735 177.584 -0.010 0.000 1.176 86 A CA 1.403 53.437 52.037 -0.005 0.000 0.631 86 A CB -0.686 18.323 19.000 0.014 0.000 0.814 86 A HN 0.202 nan 8.150 nan 0.000 0.446 87 I N -0.710 119.859 120.570 -0.002 0.000 2.179 87 I HA -0.274 3.897 4.170 0.001 0.000 0.242 87 I C 2.392 178.493 176.117 -0.025 0.000 1.088 87 I CA 1.756 63.052 61.300 -0.007 0.000 1.357 87 I CB -0.337 37.666 38.000 0.006 0.000 1.051 87 I HN 0.285 nan 8.210 nan 0.000 0.409 88 K N 0.987 121.374 120.400 -0.022 0.000 2.211 88 K HA -0.025 4.295 4.320 0.001 0.000 0.203 88 K C 2.019 178.598 176.600 -0.034 0.000 1.050 88 K CA 1.220 57.491 56.287 -0.027 0.000 0.945 88 K CB -0.176 32.311 32.500 -0.021 0.000 0.732 88 K HN 0.280 nan 8.250 nan 0.000 0.451 89 A N 0.837 123.635 122.820 -0.036 0.000 2.206 89 A HA -0.098 4.222 4.320 0.001 0.000 0.211 89 A C 0.249 177.798 177.584 -0.059 0.000 1.158 89 A CA 0.376 52.387 52.037 -0.044 0.000 0.761 89 A CB -0.228 18.745 19.000 -0.044 0.000 0.801 89 A HN 0.378 nan 8.150 nan 0.000 0.473 90 Q N -0.913 118.846 119.800 -0.068 0.000 2.478 90 Q HA -0.156 4.184 4.340 0.001 0.000 0.286 90 Q C -0.716 175.180 176.000 -0.172 0.000 1.299 90 Q CA 0.851 56.590 55.803 -0.108 0.000 0.826 90 Q CB -1.093 27.587 28.738 -0.098 0.000 1.199 90 Q HN 0.607 nan 8.270 nan 0.000 0.451 91 K N 0.130 120.449 120.400 -0.135 0.000 2.166 91 K HA 0.416 4.737 4.320 0.001 0.000 0.245 91 K C -0.367 176.157 176.600 -0.127 0.000 0.967 91 K CA -0.753 55.449 56.287 -0.142 0.000 0.863 91 K CB 0.664 33.150 32.500 -0.024 0.000 1.107 91 K HN -0.009 nan 8.250 nan 0.000 0.436 92 Y N 0.025 120.378 120.300 0.089 0.000 2.359 92 Y HA 0.209 4.760 4.550 0.001 0.000 0.330 92 Y C 0.520 176.585 175.900 0.274 0.000 1.143 92 Y CA -0.343 57.852 58.100 0.158 0.000 1.318 92 Y CB 0.947 39.452 38.460 0.074 0.000 1.234 92 Y HN 0.164 nan 8.280 nan 0.000 0.522 93 V N 5.933 126.123 119.914 0.459 0.000 2.577 93 V HA 0.485 4.605 4.120 0.001 0.000 0.303 93 V C -1.739 174.479 176.094 0.207 0.000 1.042 93 V CA -1.065 61.405 62.300 0.283 0.000 0.872 93 V CB 1.170 33.067 31.823 0.124 0.000 0.998 93 V HN 0.594 nan 8.190 nan 0.000 0.423 94 F N 7.927 127.722 119.950 -0.259 0.000 2.361 94 F HA 0.643 5.170 4.527 0.000 0.000 0.364 94 F C -0.126 175.478 175.800 -0.327 0.000 1.120 94 F CA -0.425 57.270 58.000 -0.508 0.000 1.102 94 F CB 0.758 39.055 39.000 -1.171 0.000 1.183 94 F HN 0.730 nan 8.300 nan 0.000 0.476 95 C N 8.016 126.873 119.300 -0.738 0.000 2.264 95 C HA 0.435 4.896 4.460 0.001 0.000 0.324 95 C C 0.165 174.713 174.990 -0.737 0.000 1.267 95 C CA -0.598 58.074 59.018 -0.577 0.000 1.618 95 C CB -0.342 27.191 27.740 -0.345 0.000 2.278 95 C HN 0.817 nan 8.230 nan 0.000 0.499 96 E N 3.042 122.942 120.200 -0.501 0.000 2.422 96 E HA 0.061 4.412 4.350 0.001 0.000 0.260 96 E C 0.035 176.533 176.600 -0.170 0.000 1.108 96 E CA 0.308 56.557 56.400 -0.252 0.000 0.943 96 E CB 0.680 30.404 29.700 0.040 0.000 0.961 96 E HN 0.793 nan 8.360 nan 0.000 0.443 97 K N 1.393 121.674 120.400 -0.198 0.000 2.326 97 K HA 0.262 4.583 4.320 0.001 0.000 0.275 97 K C -2.531 174.049 176.600 -0.035 0.000 1.018 97 K CA -1.160 55.008 56.287 -0.198 0.000 0.962 97 K CB -0.213 32.101 32.500 -0.310 0.000 0.953 97 K HN 0.029 nan 8.250 nan 0.000 0.475 98 P HA 0.071 nan 4.420 nan 0.000 0.279 98 P C 0.029 177.325 177.300 -0.006 0.000 1.252 98 P CA -0.790 62.243 63.100 -0.111 0.000 0.811 98 P CB 0.686 32.284 31.700 -0.170 0.000 1.035 99 L N 0.883 122.070 121.223 -0.060 0.000 2.093 99 L HA 0.193 4.533 4.340 0.001 0.000 0.208 99 L C 0.518 177.391 176.870 0.005 0.000 1.085 99 L CA 1.790 56.611 54.840 -0.032 0.000 0.755 99 L CB -0.858 41.176 42.059 -0.040 0.000 0.904 99 L HN 0.569 nan 8.230 nan 0.000 0.435 100 A N -3.095 119.708 122.820 -0.028 0.000 2.599 100 A HA 0.443 4.764 4.320 0.001 0.000 0.294 100 A C 0.659 178.192 177.584 -0.085 0.000 1.055 100 A CA 0.117 52.128 52.037 -0.043 0.000 0.683 100 A CB -0.005 18.989 19.000 -0.011 0.000 1.278 100 A HN 0.157 nan 8.150 nan 0.000 0.412 101 T N -1.648 112.839 114.554 -0.111 0.000 3.055 101 T HA 0.232 4.582 4.350 0.001 0.000 0.265 101 T C 0.795 175.439 174.700 -0.093 0.000 1.111 101 T CA 1.578 63.599 62.100 -0.132 0.000 1.118 101 T CB -0.714 68.055 68.868 -0.165 0.000 0.909 101 T HN 1.586 nan 8.240 nan 0.000 0.501 102 T N -2.075 112.443 114.554 -0.061 0.000 2.907 102 T HA 0.805 5.156 4.350 0.001 0.000 0.292 102 T C 1.360 176.052 174.700 -0.013 0.000 1.043 102 T CA -0.463 61.612 62.100 -0.041 0.000 1.003 102 T CB 1.789 70.641 68.868 -0.027 0.000 1.084 102 T HN 0.021 nan 8.240 nan 0.000 0.483 103 A N 0.906 123.722 122.820 -0.007 0.000 1.933 103 A HA -0.050 4.271 4.320 0.001 0.000 0.218 103 A C 2.021 179.687 177.584 0.138 0.000 1.175 103 A CA 1.663 53.736 52.037 0.060 0.000 0.628 103 A CB -0.952 18.065 19.000 0.029 0.000 0.814 103 A HN 0.899 nan 8.150 nan 0.000 0.444 104 E N -0.198 120.044 120.200 0.069 0.000 2.051 104 E HA -0.039 4.312 4.350 0.001 0.000 0.192 104 E C 2.152 178.774 176.600 0.037 0.000 0.991 104 E CA 1.173 57.603 56.400 0.050 0.000 0.799 104 E CB -0.780 28.935 29.700 0.026 0.000 0.748 104 E HN 0.530 nan 8.360 nan 0.000 0.449 105 G N 0.216 109.032 108.800 0.026 0.000 2.469 105 G HA2 -0.330 3.630 3.960 0.001 0.000 0.219 105 G HA3 -0.330 3.630 3.960 0.001 0.000 0.219 105 G C 1.729 176.648 174.900 0.032 0.000 1.150 105 G CA 1.184 46.295 45.100 0.018 0.000 0.763 105 G HN 0.358 nan 8.290 nan 0.000 0.561 106 C N 0.127 119.461 119.300 0.057 0.000 2.446 106 C HA 0.065 4.525 4.460 0.001 0.000 0.277 106 C C 2.924 177.942 174.990 0.048 0.000 1.275 106 C CA 0.779 59.845 59.018 0.081 0.000 1.727 106 C CB -0.610 27.224 27.740 0.157 0.000 2.010 106 C HN 0.370 nan 8.230 nan 0.000 0.486 107 M N 0.669 120.278 119.600 0.015 0.000 2.108 107 M HA -0.113 4.367 4.480 0.001 0.000 0.261 107 M C 2.270 178.560 176.300 -0.018 0.000 1.066 107 M CA 1.530 56.786 55.300 -0.073 0.000 1.107 107 M CB -1.213 31.336 32.600 -0.085 0.000 1.356 107 M HN 0.402 nan 8.290 nan 0.000 0.406 108 R N -0.390 120.111 120.500 0.002 0.000 2.105 108 R HA -0.093 4.248 4.340 0.001 0.000 0.239 108 R C 2.154 178.461 176.300 0.011 0.000 1.135 108 R CA 1.237 57.339 56.100 0.004 0.000 0.967 108 R CB -0.373 29.931 30.300 0.007 0.000 0.861 108 R HN 0.383 nan 8.270 nan 0.000 0.442 109 I N 0.042 120.628 120.570 0.026 0.000 2.353 109 I HA -0.195 3.975 4.170 0.001 0.000 0.248 109 I C 2.181 178.339 176.117 0.069 0.000 1.119 109 I CA 0.818 62.143 61.300 0.042 0.000 1.417 109 I CB -0.186 37.844 38.000 0.049 0.000 1.078 109 I HN -0.036 nan 8.210 nan 0.000 0.421 110 V N 1.004 120.970 119.914 0.088 0.000 2.261 110 V HA -0.281 3.839 4.120 0.001 0.000 0.246 110 V C 2.307 178.441 176.094 0.067 0.000 1.047 110 V CA 1.956 64.352 62.300 0.159 0.000 1.015 110 V CB -0.736 31.203 31.823 0.193 0.000 0.642 110 V HN 0.415 nan 8.190 nan 0.000 0.446 111 E N -0.421 119.788 120.200 0.015 0.000 2.153 111 E HA -0.205 4.146 4.350 0.001 0.000 0.194 111 E C 2.307 178.868 176.600 -0.065 0.000 0.988 111 E CA 1.044 57.422 56.400 -0.037 0.000 0.811 111 E CB -0.070 29.613 29.700 -0.029 0.000 0.746 111 E HN 0.551 nan 8.360 nan 0.000 0.466 112 E N 0.542 120.720 120.200 -0.037 0.000 2.107 112 E HA -0.170 4.181 4.350 0.001 0.000 0.191 112 E C 1.865 178.422 176.600 -0.071 0.000 0.982 112 E CA 0.710 57.083 56.400 -0.044 0.000 0.809 112 E CB -0.041 29.649 29.700 -0.016 0.000 0.756 112 E HN 0.351 nan 8.360 nan 0.000 0.459 113 E N 0.668 120.833 120.200 -0.059 0.000 2.072 113 E HA -0.102 4.248 4.350 0.001 0.000 0.191 113 E C 2.161 178.554 176.600 -0.346 0.000 0.985 113 E CA 0.527 56.880 56.400 -0.079 0.000 0.801 113 E CB -0.010 29.736 29.700 0.077 0.000 0.750 113 E HN 0.172 nan 8.360 nan 0.000 0.452 114 I N 0.962 121.196 120.570 -0.559 0.000 2.423 114 I HA -0.287 3.884 4.170 0.001 0.000 0.254 114 I C 2.323 178.119 176.117 -0.535 0.000 1.151 114 I CA 1.071 61.761 61.300 -1.017 0.000 1.421 114 I CB -0.332 37.253 38.000 -0.692 0.000 1.079 114 I HN 0.092 nan 8.210 nan 0.000 0.431 115 K N 0.822 121.051 120.400 -0.285 0.000 1.984 115 K HA -0.090 4.230 4.320 0.001 0.000 0.209 115 K C 1.838 178.368 176.600 -0.117 0.000 1.046 115 K CA 1.237 57.429 56.287 -0.159 0.000 0.934 115 K CB -0.257 32.181 32.500 -0.104 0.000 0.717 115 K HN 0.117 nan 8.250 nan 0.000 0.438 116 V N 0.649 120.504 119.914 -0.099 0.000 3.440 116 V HA -0.097 4.023 4.120 0.001 0.000 0.274 116 V C 1.524 177.618 176.094 -0.001 0.000 1.207 116 V CA 1.420 63.693 62.300 -0.045 0.000 1.183 116 V CB -1.160 30.642 31.823 -0.035 0.000 0.837 116 V HN 0.736 nan 8.190 nan 0.000 0.532 117 G N 1.032 109.834 108.800 0.004 0.000 2.550 117 G HA2 -0.330 3.630 3.960 0.001 0.000 0.233 117 G HA3 -0.330 3.630 3.960 0.001 0.000 0.233 117 G C 0.418 175.503 174.900 0.309 0.000 1.170 117 G CA 0.597 45.772 45.100 0.125 0.000 0.693 117 G HN 0.720 nan 8.290 nan 0.000 0.512 118 K N -0.199 120.347 120.400 0.245 0.000 2.349 118 K HA 0.792 5.112 4.320 0.001 0.000 0.243 118 K C -0.333 176.450 176.600 0.305 0.000 1.058 118 K CA -1.233 55.197 56.287 0.238 0.000 0.871 118 K CB 1.383 33.958 32.500 0.125 0.000 1.337 118 K HN 0.172 nan 8.250 nan 0.000 0.469 119 R N 0.957 121.585 120.500 0.213 0.000 2.248 119 R HA 0.211 4.552 4.340 0.001 0.000 0.328 119 R C 0.254 176.725 176.300 0.285 0.000 1.067 119 R CA -0.050 56.202 56.100 0.253 0.000 0.924 119 R CB 0.254 30.663 30.300 0.182 0.000 1.013 119 R HN 0.558 nan 8.270 nan 0.000 0.454 120 L N 2.290 123.682 121.223 0.281 0.000 2.717 120 L HA 0.207 4.548 4.340 0.001 0.000 0.239 120 L C -0.021 177.048 176.870 0.331 0.000 1.086 120 L CA 0.028 55.056 54.840 0.313 0.000 0.897 120 L CB 0.734 42.874 42.059 0.136 0.000 1.214 120 L HN 0.245 nan 8.230 nan 0.000 0.508 121 V N 1.318 121.394 119.914 0.270 0.000 2.383 121 V HA 0.272 4.393 4.120 0.001 0.000 0.275 121 V C -0.279 175.942 176.094 0.212 0.000 1.036 121 V CA -0.335 62.094 62.300 0.215 0.000 0.889 121 V CB 1.219 33.140 31.823 0.163 0.000 0.985 121 V HN 0.202 nan 8.190 nan 0.000 0.459 122 Q N 4.086 123.991 119.800 0.175 0.000 2.331 122 Q HA 0.606 4.946 4.340 0.001 0.000 0.267 122 Q C -1.481 174.399 176.000 -0.200 0.000 1.006 122 Q CA -0.524 55.347 55.803 0.114 0.000 0.818 122 Q CB 2.216 31.144 28.738 0.316 0.000 1.276 122 Q HN 0.577 nan 8.270 nan 0.000 0.450 123 V N 2.763 122.548 119.914 -0.215 0.000 2.509 123 V HA 0.345 4.466 4.120 0.001 0.000 0.284 123 V C 1.020 176.756 176.094 -0.597 0.000 1.047 123 V CA -0.174 61.828 62.300 -0.497 0.000 0.952 123 V CB 1.532 33.098 31.823 -0.429 0.000 0.988 123 V HN 0.977 nan 8.190 nan 0.000 0.469 124 G N 3.646 111.935 108.800 -0.853 0.000 3.392 124 G HA2 0.107 4.067 3.960 0.001 0.000 0.247 124 G HA3 0.107 4.067 3.960 0.001 0.000 0.247 124 G C -0.087 174.724 174.900 -0.149 0.000 1.161 124 G CA -0.135 44.713 45.100 -0.420 0.000 1.739 124 G HN 0.462 nan 8.290 nan 0.000 0.619 125 F N 1.889 121.849 119.950 0.017 0.000 2.566 125 F HA 0.175 4.702 4.527 0.001 0.000 0.349 125 F C 1.818 177.615 175.800 -0.006 0.000 1.245 125 F CA -1.281 56.727 58.000 0.014 0.000 1.169 125 F CB 0.910 39.854 39.000 -0.092 0.000 1.470 125 F HN 0.274 nan 8.300 nan 0.000 0.634 126 M N 1.200 120.876 119.600 0.125 0.000 2.492 126 M HA -0.004 4.476 4.480 0.001 0.000 0.262 126 M C 1.562 177.770 176.300 -0.153 0.000 1.090 126 M CA 1.318 56.620 55.300 0.002 0.000 1.110 126 M CB -0.810 31.574 32.600 -0.360 0.000 1.407 126 M HN 0.424 nan 8.290 nan 0.000 0.470 127 R N 1.093 121.370 120.500 -0.371 0.000 2.127 127 R HA -0.042 4.298 4.340 0.001 0.000 0.238 127 R C 2.257 178.316 176.300 -0.402 0.000 1.134 127 R CA 1.525 57.294 56.100 -0.551 0.000 0.975 127 R CB -0.443 29.380 30.300 -0.795 0.000 0.865 127 R HN 0.551 nan 8.270 nan 0.000 0.447 128 R N -0.492 119.696 120.500 -0.520 0.000 2.249 128 R HA -0.156 4.184 4.340 0.001 0.000 0.230 128 R C 0.894 176.821 176.300 -0.621 0.000 1.121 128 R CA 1.177 56.744 56.100 -0.889 0.000 0.997 128 R CB -0.046 29.384 30.300 -1.450 0.000 0.867 128 R HN 0.374 nan 8.270 nan 0.000 0.465 129 Y N -0.205 120.006 120.300 -0.150 0.000 2.467 129 Y HA 0.109 4.659 4.550 0.001 0.000 0.250 129 Y C 0.704 176.639 175.900 0.058 0.000 1.155 129 Y CA -0.700 57.383 58.100 -0.028 0.000 1.249 129 Y CB 0.290 38.730 38.460 -0.035 0.000 1.146 129 Y HN -0.028 nan 8.280 nan 0.000 0.524 130 D N 0.623 121.148 120.400 0.208 0.000 2.389 130 D HA -0.043 4.597 4.640 0.001 0.000 0.247 130 D C 1.253 177.713 176.300 0.266 0.000 1.128 130 D CA 0.700 54.873 54.000 0.288 0.000 0.884 130 D CB 1.591 42.661 40.800 0.450 0.000 1.194 130 D HN 0.295 nan 8.370 nan 0.000 0.441 131 S N 2.556 118.380 115.700 0.208 0.000 2.399 131 S HA -0.103 4.367 4.470 0.001 0.000 0.231 131 S C 1.970 176.649 174.600 0.132 0.000 1.022 131 S CA 1.000 59.292 58.200 0.153 0.000 0.983 131 S CB -0.472 62.796 63.200 0.113 0.000 0.803 131 S HN 0.625 nan 8.310 nan 0.000 0.480 132 G N 0.454 109.328 108.800 0.124 0.000 2.453 132 G HA2 -0.135 3.826 3.960 0.001 0.000 0.215 132 G HA3 -0.135 3.826 3.960 0.001 0.000 0.215 132 G C 1.205 176.122 174.900 0.029 0.000 1.201 132 G CA 0.840 45.959 45.100 0.032 0.000 0.784 132 G HN 0.564 nan 8.290 nan 0.000 0.545 133 Y N 0.452 120.835 120.300 0.138 0.000 2.274 133 Y HA -0.071 4.479 4.550 0.000 0.000 0.290 133 Y C 3.036 179.046 175.900 0.183 0.000 1.145 133 Y CA 0.771 58.969 58.100 0.165 0.000 1.203 133 Y CB -0.354 38.228 38.460 0.203 0.000 0.984 133 Y HN 0.046 nan 8.280 nan 0.000 0.533 134 V N -0.236 119.866 119.914 0.315 0.000 2.407 134 V HA -0.326 3.795 4.120 0.001 0.000 0.248 134 V C 2.035 178.205 176.094 0.126 0.000 1.055 134 V CA 1.951 64.397 62.300 0.242 0.000 1.049 134 V CB -0.518 31.420 31.823 0.191 0.000 0.662 134 V HN 0.446 nan 8.190 nan 0.000 0.455 135 Q N -0.626 119.227 119.800 0.089 0.000 2.079 135 Q HA -0.119 4.221 4.340 0.001 0.000 0.200 135 Q C 2.321 178.323 176.000 0.002 0.000 0.974 135 Q CA 1.426 57.249 55.803 0.034 0.000 0.840 135 Q CB -0.212 28.539 28.738 0.022 0.000 0.898 135 Q HN 0.531 nan 8.270 nan 0.000 0.430 136 L N 0.672 121.896 121.223 0.002 0.000 2.013 136 L HA -0.268 4.073 4.340 0.001 0.000 0.212 136 L C 2.481 179.308 176.870 -0.071 0.000 1.073 136 L CA 1.313 56.136 54.840 -0.028 0.000 0.753 136 L CB -0.435 41.617 42.059 -0.013 0.000 0.890 136 L HN 0.144 nan 8.230 nan 0.000 0.432 137 K N 0.710 121.055 120.400 -0.091 0.000 2.032 137 K HA -0.218 4.103 4.320 0.001 0.000 0.209 137 K C 1.862 178.357 176.600 -0.174 0.000 1.048 137 K CA 1.718 57.861 56.287 -0.240 0.000 0.927 137 K CB -0.175 32.115 32.500 -0.350 0.000 0.712 137 K HN 0.294 nan 8.250 nan 0.000 0.441 138 E N -0.323 119.823 120.200 -0.090 0.000 2.058 138 E HA -0.225 4.126 4.350 0.001 0.000 0.194 138 E C 1.995 178.541 176.600 -0.091 0.000 0.997 138 E CA 1.308 57.664 56.400 -0.073 0.000 0.801 138 E CB -0.280 29.404 29.700 -0.027 0.000 0.746 138 E HN 0.470 nan 8.360 nan 0.000 0.450 139 A N 1.185 123.959 122.820 -0.076 0.000 1.877 139 A HA -0.177 4.144 4.320 0.001 0.000 0.216 139 A C 2.230 179.750 177.584 -0.106 0.000 1.186 139 A CA 1.191 53.185 52.037 -0.071 0.000 0.620 139 A CB -0.732 18.239 19.000 -0.048 0.000 0.822 139 A HN 0.130 nan 8.150 nan 0.000 0.443 140 L N -0.528 120.617 121.223 -0.129 0.000 2.046 140 L HA -0.200 4.140 4.340 0.001 0.000 0.208 140 L C 1.917 178.633 176.870 -0.258 0.000 1.077 140 L CA 1.517 56.262 54.840 -0.158 0.000 0.747 140 L CB -0.702 41.258 42.059 -0.165 0.000 0.896 140 L HN 0.279 nan 8.230 nan 0.000 0.432 141 D N -0.246 119.992 120.400 -0.270 0.000 2.310 141 D HA -0.117 4.523 4.640 0.001 0.000 0.212 141 D C 1.370 177.402 176.300 -0.448 0.000 0.965 141 D CA 0.807 54.606 54.000 -0.334 0.000 0.879 141 D CB -0.172 40.493 40.800 -0.225 0.000 0.921 141 D HN 0.248 nan 8.370 nan 0.000 0.510 142 N N 0.090 118.595 118.700 -0.325 0.000 2.230 142 N HA -0.029 4.711 4.740 0.001 0.000 0.202 142 N C -0.219 175.207 175.510 -0.139 0.000 1.119 142 N CA -0.024 52.894 53.050 -0.220 0.000 0.851 142 N CB 0.055 38.492 38.487 -0.084 0.000 0.990 142 N HN 0.217 nan 8.380 nan 0.000 0.497 143 H N -1.822 117.228 119.070 -0.033 0.000 2.921 143 H HA -0.138 4.418 4.556 0.000 0.000 0.281 143 H C 1.440 176.754 175.328 -0.023 0.000 1.165 143 H CA 0.526 56.557 56.048 -0.029 0.000 1.151 143 H CB -1.856 27.892 29.762 -0.023 0.000 1.311 143 H HN 0.015 nan 8.280 nan 0.000 0.361 144 V N 1.182 121.116 119.914 0.033 0.000 2.317 144 V HA -0.254 3.866 4.120 0.001 0.000 0.251 144 V C 2.388 178.497 176.094 0.025 0.000 1.065 144 V CA 2.580 64.894 62.300 0.022 0.000 1.049 144 V CB -0.353 31.467 31.823 -0.005 0.000 0.651 144 V HN 0.658 nan 8.190 nan 0.000 0.450 145 I N -2.878 117.704 120.570 0.021 0.000 3.927 145 I HA 0.643 4.813 4.170 0.001 0.000 0.332 145 I C 0.945 177.077 176.117 0.026 0.000 1.485 145 I CA 0.313 61.624 61.300 0.017 0.000 1.131 145 I CB -0.149 37.854 38.000 0.005 0.000 1.092 145 I HN 0.276 nan 8.210 nan 0.000 0.410 146 G N 2.175 111.004 108.800 0.048 0.000 2.547 146 G HA2 -0.238 3.722 3.960 0.001 0.000 0.271 146 G HA3 -0.238 3.722 3.960 0.001 0.000 0.271 146 G C -0.365 174.564 174.900 0.049 0.000 1.209 146 G CA -0.050 45.079 45.100 0.048 0.000 0.959 146 G HN 0.489 nan 8.290 nan 0.000 0.563 147 E N 2.280 122.497 120.200 0.028 0.000 2.223 147 E HA 0.376 4.727 4.350 0.001 0.000 0.282 147 E C -2.136 174.469 176.600 0.009 0.000 1.046 147 E CA -1.471 54.942 56.400 0.021 0.000 0.857 147 E CB 1.053 30.761 29.700 0.012 0.000 1.055 147 E HN 0.167 nan 8.360 nan 0.000 0.409 148 P HA 0.014 nan 4.420 nan 0.000 0.265 148 P C 0.224 177.518 177.300 -0.009 0.000 1.193 148 P CA 0.369 63.464 63.100 -0.009 0.000 0.765 148 P CB 0.611 32.300 31.700 -0.018 0.000 0.823 149 L N 1.374 122.588 121.223 -0.015 0.000 2.694 149 L HA 0.345 4.686 4.340 0.001 0.000 0.228 149 L C 0.868 177.717 176.870 -0.034 0.000 1.048 149 L CA 0.508 55.339 54.840 -0.015 0.000 0.887 149 L CB 0.012 42.068 42.059 -0.005 0.000 1.265 149 L HN 0.338 nan 8.230 nan 0.000 0.492 150 M N -0.377 119.183 119.600 -0.066 0.000 2.618 150 M HA 0.523 5.004 4.480 0.001 0.000 0.281 150 M C -1.603 174.568 176.300 -0.214 0.000 1.267 150 M CA -0.322 54.890 55.300 -0.146 0.000 0.845 150 M CB 3.660 36.148 32.600 -0.186 0.000 1.732 150 M HN -0.182 nan 8.290 nan 0.000 0.461 151 I N 1.146 121.527 120.570 -0.314 0.000 2.571 151 I HA 0.354 4.525 4.170 0.001 0.000 0.289 151 I C -1.307 174.587 176.117 -0.372 0.000 1.115 151 I CA -0.792 60.349 61.300 -0.265 0.000 1.045 151 I CB 1.894 39.848 38.000 -0.077 0.000 1.238 151 I HN 0.611 nan 8.210 nan 0.000 0.424 152 H N 5.050 124.136 119.070 0.026 0.000 2.481 152 H HA 0.611 5.168 4.556 0.001 0.000 0.333 152 H C -0.609 174.739 175.328 0.034 0.000 1.066 152 H CA -0.615 55.448 56.048 0.024 0.000 1.209 152 H CB 2.109 31.881 29.762 0.016 0.000 1.445 152 H HN 0.788 nan 8.280 nan 0.000 0.488 153 C N 1.116 120.502 119.300 0.143 0.000 3.239 153 C HA 0.963 5.424 4.460 0.001 0.000 0.317 153 C C -0.568 174.487 174.990 0.109 0.000 1.310 153 C CA -0.832 58.255 59.018 0.116 0.000 1.371 153 C CB 0.983 28.792 27.740 0.116 0.000 1.714 153 C HN 1.014 nan 8.230 nan 0.000 0.473 154 A N 0.396 123.278 122.820 0.104 0.000 2.475 154 A HA 0.867 5.187 4.320 0.001 0.000 0.301 154 A C -1.386 176.272 177.584 0.123 0.000 1.059 154 A CA -0.299 51.805 52.037 0.111 0.000 0.710 154 A CB 1.213 20.273 19.000 0.099 0.000 1.288 154 A HN 1.357 nan 8.150 nan 0.000 0.408 155 H N 1.150 120.233 119.070 0.023 0.000 3.078 155 H HA 0.556 5.112 4.556 0.001 0.000 0.319 155 H C -0.665 174.623 175.328 -0.067 0.000 0.995 155 H CA -0.534 55.498 56.048 -0.026 0.000 1.417 155 H CB 0.555 30.334 29.762 0.030 0.000 1.598 155 H HN 0.670 nan 8.280 nan 0.000 0.515 156 R N 3.782 124.309 120.500 0.045 0.000 2.599 156 R HA 0.364 4.705 4.340 0.001 0.000 0.295 156 R C -1.025 175.178 176.300 -0.161 0.000 0.963 156 R CA -1.126 54.925 56.100 -0.082 0.000 0.883 156 R CB 1.654 31.849 30.300 -0.175 0.000 1.171 156 R HN 0.527 nan 8.270 nan 0.000 0.450 157 N N 2.062 120.676 118.700 -0.143 0.000 2.319 157 N HA 0.313 5.053 4.740 0.001 0.000 0.305 157 N C -2.122 173.262 175.510 -0.210 0.000 1.103 157 N CA -2.125 50.893 53.050 -0.052 0.000 0.815 157 N CB 1.715 40.200 38.487 -0.004 0.000 1.288 157 N HN 0.146 nan 8.380 nan 0.000 0.493 158 P HA -0.077 nan 4.420 nan 0.000 0.215 158 P C 0.105 177.308 177.300 -0.161 0.000 1.157 158 P CA 1.534 64.529 63.100 -0.174 0.000 0.868 158 P CB 0.369 32.029 31.700 -0.067 0.000 0.788 159 T N -2.927 111.565 114.554 -0.104 0.000 2.711 159 T HA 0.503 4.854 4.350 0.001 0.000 0.302 159 T C -1.454 173.179 174.700 -0.111 0.000 1.373 159 T CA -0.612 61.428 62.100 -0.100 0.000 1.000 159 T CB 0.750 69.589 68.868 -0.049 0.000 1.483 159 T HN -0.211 nan 8.240 nan 0.000 0.499 160 V N -0.953 118.893 119.914 -0.115 0.000 3.105 160 V HA 1.051 5.171 4.120 0.001 0.000 0.311 160 V C 0.624 176.722 176.094 0.006 0.000 1.282 160 V CA -0.520 61.703 62.300 -0.128 0.000 1.065 160 V CB 0.999 32.592 31.823 -0.382 0.000 1.136 160 V HN 1.111 nan 8.190 nan 0.000 0.469 161 G N -0.698 108.151 108.800 0.083 0.000 2.502 161 G HA2 0.412 4.373 3.960 0.001 0.000 0.305 161 G HA3 0.412 4.373 3.960 0.001 0.000 0.305 161 G C 0.040 175.044 174.900 0.173 0.000 1.190 161 G CA 0.028 45.202 45.100 0.124 0.000 0.933 161 G HN 0.781 nan 8.290 nan 0.000 0.503 162 D N 0.349 120.838 120.400 0.149 0.000 2.218 162 D HA -0.151 4.490 4.640 0.001 0.000 0.204 162 D C 1.854 178.264 176.300 0.183 0.000 0.976 162 D CA 1.339 55.444 54.000 0.175 0.000 0.853 162 D CB 0.029 40.889 40.800 0.099 0.000 0.939 162 D HN 0.489 nan 8.370 nan 0.000 0.481 163 N N 0.011 118.803 118.700 0.153 0.000 2.457 163 N HA -0.164 4.576 4.740 0.001 0.000 0.180 163 N C 0.508 176.124 175.510 0.177 0.000 1.050 163 N CA 0.046 53.167 53.050 0.119 0.000 0.906 163 N CB -0.958 37.586 38.487 0.095 0.000 0.968 163 N HN 0.265 nan 8.380 nan 0.000 0.445 164 Y N 2.327 122.709 120.300 0.138 0.000 2.569 164 Y HA 0.126 4.676 4.550 0.001 0.000 0.332 164 Y C 0.609 176.624 175.900 0.191 0.000 1.120 164 Y CA -0.205 57.966 58.100 0.118 0.000 1.416 164 Y CB 0.312 38.815 38.460 0.071 0.000 1.210 164 Y HN 0.122 nan 8.280 nan 0.000 0.528 165 T N 0.440 114.890 114.554 -0.173 0.000 2.942 165 T HA 0.223 4.573 4.350 0.001 0.000 0.289 165 T C 0.992 175.625 174.700 -0.111 0.000 1.044 165 T CA -0.463 61.637 62.100 -0.001 0.000 1.023 165 T CB 1.558 70.425 68.868 -0.001 0.000 1.123 165 T HN 0.573 nan 8.240 nan 0.000 0.512 166 T N 1.432 116.002 114.554 0.026 0.000 2.699 166 T HA -0.172 4.178 4.350 0.001 0.000 0.268 166 T C 1.704 176.405 174.700 0.002 0.000 1.036 166 T CA 2.095 64.228 62.100 0.054 0.000 1.147 166 T CB -0.593 68.323 68.868 0.081 0.000 0.862 166 T HN 0.913 nan 8.240 nan 0.000 0.446 167 D N 0.485 120.853 120.400 -0.052 0.000 2.269 167 D HA -0.060 4.580 4.640 0.001 0.000 0.208 167 D C 1.955 178.170 176.300 -0.140 0.000 0.963 167 D CA 0.623 54.579 54.000 -0.072 0.000 0.864 167 D CB -0.371 40.386 40.800 -0.072 0.000 0.936 167 D HN 0.370 nan 8.370 nan 0.000 0.505 168 M N 0.513 119.951 119.600 -0.270 0.000 2.374 168 M HA -0.016 4.465 4.480 0.001 0.000 0.264 168 M C 2.329 178.502 176.300 -0.211 0.000 1.067 168 M CA 1.083 56.152 55.300 -0.385 0.000 1.103 168 M CB -0.053 32.036 32.600 -0.851 0.000 1.402 168 M HN 0.122 nan 8.290 nan 0.000 0.444 169 A N -0.112 122.663 122.820 -0.074 0.000 2.019 169 A HA -0.098 4.222 4.320 0.001 0.000 0.219 169 A C 1.941 179.514 177.584 -0.018 0.000 1.164 169 A CA 1.848 53.933 52.037 0.080 0.000 0.644 169 A CB -0.700 18.370 19.000 0.117 0.000 0.805 169 A HN 0.474 nan 8.150 nan 0.000 0.449 170 V N -4.613 115.267 119.914 -0.056 0.000 3.621 170 V HA 0.138 4.258 4.120 0.001 0.000 0.263 170 V C 1.720 177.761 176.094 -0.088 0.000 1.272 170 V CA 0.971 63.226 62.300 -0.075 0.000 1.080 170 V CB 0.008 31.782 31.823 -0.081 0.000 0.816 170 V HN 0.108 nan 8.190 nan 0.000 0.451 171 V N 0.113 119.967 119.914 -0.099 0.000 2.795 171 V HA 0.133 4.253 4.120 0.001 0.000 0.243 171 V C 2.103 178.134 176.094 -0.106 0.000 1.069 171 V CA 1.700 63.934 62.300 -0.110 0.000 1.089 171 V CB -0.053 31.692 31.823 -0.129 0.000 0.756 171 V HN 0.433 nan 8.190 nan 0.000 0.471 172 D N -0.381 119.962 120.400 -0.094 0.000 2.394 172 D HA 0.023 4.664 4.640 0.001 0.000 0.226 172 D C 2.177 178.474 176.300 -0.006 0.000 0.990 172 D CA 1.265 55.228 54.000 -0.062 0.000 0.902 172 D CB 0.532 41.297 40.800 -0.058 0.000 1.038 172 D HN 0.315 nan 8.370 nan 0.000 0.499 173 T N 0.949 115.495 114.554 -0.013 0.000 2.837 173 T HA -0.007 4.343 4.350 0.001 0.000 0.248 173 T C 1.635 176.305 174.700 -0.050 0.000 1.033 173 T CA 0.174 62.229 62.100 -0.075 0.000 1.150 173 T CB -0.039 68.726 68.868 -0.172 0.000 0.865 173 T HN -0.043 nan 8.240 nan 0.000 0.425 174 L N 1.944 123.136 121.223 -0.052 0.000 2.610 174 L HA 0.255 4.595 4.340 0.001 0.000 0.232 174 L C 2.081 178.951 176.870 -0.000 0.000 1.149 174 L CA 0.666 55.507 54.840 0.000 0.000 0.872 174 L CB -0.602 41.431 42.059 -0.043 0.000 0.992 174 L HN 0.049 nan 8.230 nan 0.000 0.447 175 V N -0.819 119.073 119.914 -0.037 0.000 2.626 175 V HA -0.259 3.861 4.120 0.001 0.000 0.252 175 V C 2.453 178.449 176.094 -0.163 0.000 1.067 175 V CA 1.651 63.886 62.300 -0.108 0.000 1.081 175 V CB -0.589 31.164 31.823 -0.116 0.000 0.686 175 V HN 0.614 nan 8.190 nan 0.000 0.468 176 H N -0.124 118.971 119.070 0.042 0.000 2.333 176 H HA -0.080 4.477 4.556 0.001 0.000 0.302 176 H C 2.343 177.605 175.328 -0.109 0.000 1.075 176 H CA 1.906 57.939 56.048 -0.026 0.000 1.348 176 H CB -0.020 29.772 29.762 0.051 0.000 1.393 176 H HN 0.480 nan 8.280 nan 0.000 0.509 177 E N 0.778 121.049 120.200 0.119 0.000 2.085 177 E HA -0.101 4.250 4.350 0.001 0.000 0.194 177 E C 2.382 178.994 176.600 0.020 0.000 0.994 177 E CA 0.531 56.976 56.400 0.075 0.000 0.801 177 E CB -0.244 29.528 29.700 0.120 0.000 0.743 177 E HN 0.403 nan 8.360 nan 0.000 0.453 178 I N 0.728 121.278 120.570 -0.032 0.000 2.264 178 I HA -0.293 3.877 4.170 0.001 0.000 0.248 178 I C 2.079 178.243 176.117 0.080 0.000 1.111 178 I CA 1.656 62.943 61.300 -0.021 0.000 1.382 178 I CB -0.199 37.736 38.000 -0.107 0.000 1.060 178 I HN 0.169 nan 8.210 nan 0.000 0.418 179 D N 0.140 120.411 120.400 -0.215 0.000 2.120 179 D HA -0.158 4.482 4.640 0.001 0.000 0.202 179 D C 2.144 178.277 176.300 -0.278 0.000 0.972 179 D CA 0.933 54.694 54.000 -0.399 0.000 0.837 179 D CB 0.052 40.096 40.800 -1.261 0.000 0.989 179 D HN 0.057 nan 8.370 nan 0.000 0.469 180 V N 0.227 120.014 119.914 -0.212 0.000 2.548 180 V HA -0.078 4.042 4.120 0.001 0.000 0.249 180 V C 2.269 178.409 176.094 0.077 0.000 1.055 180 V CA 1.100 63.343 62.300 -0.095 0.000 1.065 180 V CB -0.370 31.276 31.823 -0.295 0.000 0.681 180 V HN 0.321 nan 8.190 nan 0.000 0.462 181 L N 0.451 121.731 121.223 0.095 0.000 1.994 181 L HA -0.180 4.160 4.340 0.001 0.000 0.208 181 L C 2.599 179.538 176.870 0.116 0.000 1.071 181 L CA 2.372 57.304 54.840 0.153 0.000 0.745 181 L CB -1.045 41.143 42.059 0.215 0.000 0.892 181 L HN 0.699 nan 8.230 nan 0.000 0.431 182 H N -2.439 116.688 119.070 0.095 0.000 2.462 182 H HA -0.227 4.329 4.556 0.001 0.000 0.292 182 H C 1.971 177.292 175.328 -0.013 0.000 1.049 182 H CA 1.028 57.015 56.048 -0.101 0.000 1.334 182 H CB -0.601 28.877 29.762 -0.474 0.000 1.404 182 H HN 0.436 nan 8.280 nan 0.000 0.544 183 W N 1.554 122.421 121.300 -0.722 0.000 2.379 183 W HA -0.081 4.580 4.660 0.001 0.000 0.307 183 W C 1.611 178.007 176.519 -0.205 0.000 1.200 183 W CA 1.504 58.568 57.345 -0.469 0.000 1.297 183 W CB -0.515 28.682 29.460 -0.439 0.000 1.140 183 W HN 0.247 nan 8.180 nan 0.000 0.507 184 L N 0.527 121.537 121.223 -0.355 0.000 2.012 184 L HA -0.215 4.125 4.340 0.001 0.000 0.210 184 L C 2.358 179.016 176.870 -0.355 0.000 1.073 184 L CA 1.972 56.511 54.840 -0.500 0.000 0.748 184 L CB -1.061 40.899 42.059 -0.164 0.000 0.891 184 L HN 0.102 nan 8.230 nan 0.000 0.431 185 V N -4.521 115.281 119.914 -0.187 0.000 3.647 185 V HA 0.194 4.315 4.120 0.001 0.000 0.279 185 V C 0.791 176.825 176.094 -0.099 0.000 1.314 185 V CA 0.210 62.439 62.300 -0.119 0.000 1.125 185 V CB -0.530 31.265 31.823 -0.047 0.000 0.907 185 V HN 0.672 nan 8.190 nan 0.000 0.434 186 N N 1.457 120.090 118.700 -0.112 0.000 2.714 186 N HA -0.197 4.543 4.740 0.001 0.000 0.253 186 N C -0.817 174.685 175.510 -0.014 0.000 1.024 186 N CA 1.312 54.331 53.050 -0.051 0.000 0.726 186 N CB -1.534 36.910 38.487 -0.071 0.000 0.908 186 N HN 0.906 nan 8.380 nan 0.000 0.542 187 D N -0.338 120.055 120.400 -0.013 0.000 2.753 187 D HA 0.359 5.000 4.640 0.001 0.000 0.224 187 D C -1.291 174.914 176.300 -0.158 0.000 1.213 187 D CA -0.392 53.580 54.000 -0.048 0.000 0.833 187 D CB 1.119 41.897 40.800 -0.037 0.000 1.607 187 D HN 0.094 nan 8.370 nan 0.000 0.463 188 D N 1.094 121.393 120.400 -0.167 0.000 2.193 188 D HA 0.206 4.847 4.640 0.001 0.000 0.249 188 D C -0.154 175.995 176.300 -0.252 0.000 1.034 188 D CA -0.147 53.668 54.000 -0.307 0.000 0.902 188 D CB 0.788 41.505 40.800 -0.139 0.000 1.182 188 D HN 0.269 nan 8.370 nan 0.000 0.436 189 Y N 0.644 120.893 120.300 -0.086 0.000 2.379 189 Y HA 0.101 4.652 4.550 0.001 0.000 0.337 189 Y C 1.661 177.528 175.900 -0.056 0.000 1.238 189 Y CA -0.117 57.941 58.100 -0.071 0.000 1.405 189 Y CB 0.756 39.155 38.460 -0.102 0.000 1.310 189 Y HN 0.491 nan 8.280 nan 0.000 0.569 190 E N 0.184 120.466 120.200 0.136 0.000 2.467 190 E HA 0.174 4.525 4.350 0.001 0.000 0.213 190 E C -0.630 175.991 176.600 0.035 0.000 0.823 190 E CA 0.396 56.833 56.400 0.061 0.000 1.233 190 E CB 0.593 30.320 29.700 0.045 0.000 1.233 190 E HN 0.569 nan 8.360 nan 0.000 0.585 191 S N -0.377 115.339 115.700 0.027 0.000 2.552 191 S HA 0.560 5.030 4.470 0.001 0.000 0.272 191 S C -0.931 173.642 174.600 -0.045 0.000 1.150 191 S CA -0.381 57.813 58.200 -0.010 0.000 0.849 191 S CB 1.525 64.721 63.200 -0.006 0.000 1.113 191 S HN 0.353 nan 8.310 nan 0.000 0.458 192 V N -0.922 118.955 119.914 -0.062 0.000 3.078 192 V HA 0.933 5.053 4.120 0.001 0.000 0.311 192 V C -1.110 174.943 176.094 -0.068 0.000 1.138 192 V CA -0.587 61.658 62.300 -0.091 0.000 1.007 192 V CB 1.504 33.249 31.823 -0.129 0.000 1.045 192 V HN 1.306 nan 8.190 nan 0.000 0.432 193 Q N 1.662 121.417 119.800 -0.075 0.000 2.313 193 Q HA 0.655 4.995 4.340 0.001 0.000 0.260 193 Q C -2.385 173.565 176.000 -0.082 0.000 0.972 193 Q CA -0.523 55.245 55.803 -0.060 0.000 0.886 193 Q CB 2.688 31.401 28.738 -0.041 0.000 1.373 193 Q HN 0.842 nan 8.270 nan 0.000 0.416 194 V N 5.383 125.244 119.914 -0.087 0.000 2.472 194 V HA 0.579 4.700 4.120 0.001 0.000 0.290 194 V C -0.204 175.794 176.094 -0.160 0.000 1.037 194 V CA -0.416 61.783 62.300 -0.168 0.000 0.908 194 V CB 1.594 33.289 31.823 -0.214 0.000 0.985 194 V HN 0.688 nan 8.190 nan 0.000 0.454 195 I N 4.453 124.882 120.570 -0.236 0.000 2.499 195 I HA 0.419 4.589 4.170 0.001 0.000 0.288 195 I C -1.364 174.616 176.117 -0.227 0.000 1.048 195 I CA -0.595 60.624 61.300 -0.135 0.000 1.062 195 I CB 1.865 39.826 38.000 -0.066 0.000 1.238 195 I HN 0.482 nan 8.210 nan 0.000 0.426 196 Y N 6.170 126.454 120.300 -0.027 0.000 2.341 196 Y HA 0.470 5.020 4.550 0.001 0.000 0.340 196 Y C -1.982 173.894 175.900 -0.040 0.000 0.997 196 Y CA -1.796 56.283 58.100 -0.034 0.000 1.149 196 Y CB 0.687 39.129 38.460 -0.029 0.000 1.171 196 Y HN 0.385 nan 8.280 nan 0.000 0.494 197 P HA 0.207 nan 4.420 nan 0.000 0.281 197 P C -0.992 176.317 177.300 0.014 0.000 1.281 197 P CA -1.218 61.889 63.100 0.012 0.000 0.811 197 P CB 0.701 32.372 31.700 -0.048 0.000 1.154 198 K N 1.238 121.632 120.400 -0.010 0.000 2.476 198 K HA -0.113 4.208 4.320 0.001 0.000 0.273 198 K C 0.458 177.040 176.600 -0.031 0.000 1.056 198 K CA 0.409 56.686 56.287 -0.016 0.000 1.150 198 K CB 0.115 32.602 32.500 -0.022 0.000 0.838 198 K HN 0.289 nan 8.250 nan 0.000 0.486 199 K N 2.519 122.910 120.400 -0.015 0.000 2.440 199 K HA -0.063 4.257 4.320 0.001 0.000 0.270 199 K C -0.374 176.212 176.600 -0.024 0.000 0.980 199 K CA 0.153 56.430 56.287 -0.016 0.000 0.953 199 K CB 0.701 33.197 32.500 -0.007 0.000 0.925 199 K HN 0.583 nan 8.250 nan 0.000 0.497 200 S N 1.411 117.101 115.700 -0.016 0.000 2.541 200 S HA 0.137 4.607 4.470 0.001 0.000 0.283 200 S C 0.950 175.582 174.600 0.053 0.000 1.196 200 S CA -0.643 57.571 58.200 0.022 0.000 1.062 200 S CB 1.101 64.350 63.200 0.082 0.000 1.009 200 S HN 0.688 nan 8.310 nan 0.000 0.502 201 K N 3.657 124.090 120.400 0.056 0.000 2.281 201 K HA -0.099 4.221 4.320 0.001 0.000 0.203 201 K C 0.830 177.463 176.600 0.054 0.000 1.046 201 K CA 1.446 57.762 56.287 0.047 0.000 0.938 201 K CB -0.315 32.212 32.500 0.044 0.000 0.737 201 K HN 0.449 nan 8.250 nan 0.000 0.458 202 N N 1.244 119.993 118.700 0.081 0.000 2.409 202 N HA 0.007 4.748 4.740 0.001 0.000 0.179 202 N C 0.270 175.811 175.510 0.051 0.000 1.032 202 N CA 0.890 53.980 53.050 0.067 0.000 0.898 202 N CB 0.022 38.555 38.487 0.077 0.000 0.971 202 N HN 0.351 nan 8.380 nan 0.000 0.441 203 A N 1.291 124.147 122.820 0.061 0.000 2.366 203 A HA 0.419 4.739 4.320 0.001 0.000 0.272 203 A C 0.508 178.086 177.584 -0.010 0.000 1.135 203 A CA -0.502 51.548 52.037 0.021 0.000 0.804 203 A CB 0.222 19.241 19.000 0.032 0.000 1.064 203 A HN 0.168 nan 8.150 nan 0.000 0.499 204 L N 2.872 124.070 121.223 -0.041 0.000 2.483 204 L HA 0.059 4.400 4.340 0.001 0.000 0.277 204 L C -1.235 175.590 176.870 -0.075 0.000 1.248 204 L CA -1.224 53.600 54.840 -0.027 0.000 0.825 204 L CB 0.037 42.116 42.059 0.033 0.000 1.096 204 L HN 0.528 nan 8.230 nan 0.000 0.512 205 P HA -0.187 nan 4.420 nan 0.000 0.215 205 P C 1.355 178.659 177.300 0.006 0.000 1.153 205 P CA 1.448 64.559 63.100 0.019 0.000 0.853 205 P CB -0.176 31.561 31.700 0.062 0.000 0.788 206 H N -1.279 117.808 119.070 0.028 0.000 2.491 206 H HA 0.019 4.575 4.556 0.001 0.000 0.290 206 H C 0.667 176.016 175.328 0.034 0.000 1.050 206 H CA 0.237 56.298 56.048 0.023 0.000 1.309 206 H CB -0.695 29.082 29.762 0.024 0.000 1.392 206 H HN 0.104 nan 8.280 nan 0.000 0.554 207 L N 2.136 123.064 121.223 -0.492 0.000 2.312 207 L HA 0.252 4.592 4.340 0.001 0.000 0.281 207 L C -0.325 176.507 176.870 -0.062 0.000 1.070 207 L CA -0.521 54.169 54.840 -0.250 0.000 0.805 207 L CB 1.311 43.204 42.059 -0.277 0.000 1.174 207 L HN -0.023 nan 8.230 nan 0.000 0.434 208 K N 3.998 124.420 120.400 0.036 0.000 2.266 208 K HA 0.336 4.656 4.320 0.001 0.000 0.274 208 K C -1.308 175.393 176.600 0.169 0.000 1.090 208 K CA -0.359 55.988 56.287 0.101 0.000 0.925 208 K CB 0.546 33.123 32.500 0.128 0.000 1.225 208 K HN 0.517 nan 8.250 nan 0.000 0.458 209 D N 3.449 123.913 120.400 0.105 0.000 2.970 209 D HA 0.319 4.960 4.640 0.001 0.000 0.230 209 D C -2.700 173.585 176.300 -0.024 0.000 1.276 209 D CA -1.817 52.236 54.000 0.088 0.000 0.910 209 D CB 2.165 43.045 40.800 0.132 0.000 1.590 209 D HN 0.088 nan 8.370 nan 0.000 0.551 210 P HA 0.365 nan 4.420 nan 0.000 0.293 210 P C -0.954 176.315 177.300 -0.052 0.000 1.304 210 P CA -0.491 62.529 63.100 -0.135 0.000 0.767 210 P CB 0.767 32.247 31.700 -0.366 0.000 1.247 211 Q N -0.929 118.821 119.800 -0.083 0.000 2.495 211 Q HA 0.675 5.015 4.340 0.001 0.000 0.287 211 Q C -1.015 174.886 176.000 -0.165 0.000 1.078 211 Q CA -0.741 54.941 55.803 -0.203 0.000 0.793 211 Q CB 2.323 30.913 28.738 -0.247 0.000 1.459 211 Q HN 0.290 nan 8.270 nan 0.000 0.422 212 I N 1.502 121.941 120.570 -0.218 0.000 2.478 212 I HA 0.354 4.524 4.170 0.001 0.000 0.287 212 I C -1.070 174.956 176.117 -0.153 0.000 1.042 212 I CA -0.897 60.322 61.300 -0.136 0.000 1.067 212 I CB 2.106 40.050 38.000 -0.095 0.000 1.233 212 I HN 0.255 nan 8.210 nan 0.000 0.431 213 V N 7.175 127.022 119.914 -0.113 0.000 2.357 213 V HA 0.350 4.470 4.120 0.001 0.000 0.284 213 V C 0.013 176.053 176.094 -0.090 0.000 1.018 213 V CA -0.684 61.546 62.300 -0.118 0.000 0.841 213 V CB 1.830 33.579 31.823 -0.123 0.000 0.991 213 V HN 0.375 nan 8.190 nan 0.000 0.437 214 V N 6.971 126.834 119.914 -0.085 0.000 2.407 214 V HA 0.534 4.655 4.120 0.001 0.000 0.278 214 V C -0.078 175.967 176.094 -0.082 0.000 1.037 214 V CA -0.243 62.018 62.300 -0.065 0.000 0.900 214 V CB 1.459 33.256 31.823 -0.044 0.000 0.983 214 V HN 0.680 nan 8.190 nan 0.000 0.459 215 I N 4.234 124.753 120.570 -0.085 0.000 2.582 215 I HA 0.520 4.691 4.170 0.001 0.000 0.292 215 I C -0.431 175.668 176.117 -0.031 0.000 1.066 215 I CA -0.572 60.664 61.300 -0.107 0.000 1.053 215 I CB 2.502 40.356 38.000 -0.244 0.000 1.241 215 I HN 0.573 nan 8.210 nan 0.000 0.421 216 E N 3.660 123.866 120.200 0.010 0.000 2.210 216 E HA 0.380 4.730 4.350 0.001 0.000 0.266 216 E C -0.532 176.141 176.600 0.121 0.000 0.883 216 E CA -0.715 55.717 56.400 0.052 0.000 0.761 216 E CB 2.438 32.154 29.700 0.027 0.000 1.156 216 E HN 0.683 nan 8.360 nan 0.000 0.412 217 T N -0.486 114.145 114.554 0.129 0.000 2.770 217 T HA 0.186 4.536 4.350 0.001 0.000 0.281 217 T C 0.987 175.719 174.700 0.053 0.000 0.981 217 T CA -0.447 61.719 62.100 0.111 0.000 0.955 217 T CB 1.013 69.920 68.868 0.066 0.000 1.060 217 T HN 0.357 nan 8.240 nan 0.000 0.531 218 K N 0.181 120.597 120.400 0.026 0.000 2.103 218 K HA 0.063 4.383 4.320 0.001 0.000 0.204 218 K C 2.455 179.064 176.600 0.015 0.000 1.052 218 K CA 1.052 57.351 56.287 0.019 0.000 0.945 218 K CB -0.642 31.864 32.500 0.011 0.000 0.722 218 K HN 0.783 nan 8.250 nan 0.000 0.443 219 G N 0.088 108.895 108.800 0.011 0.000 2.509 219 G HA2 -0.036 3.924 3.960 0.001 0.000 0.218 219 G HA3 -0.036 3.924 3.960 0.001 0.000 0.218 219 G C 0.924 175.831 174.900 0.011 0.000 1.124 219 G CA 0.811 45.917 45.100 0.009 0.000 0.776 219 G HN 0.453 nan 8.290 nan 0.000 0.547 220 G N -0.636 108.173 108.800 0.016 0.000 2.192 220 G HA2 -0.216 3.744 3.960 0.001 0.000 0.193 220 G HA3 -0.216 3.744 3.960 0.001 0.000 0.193 220 G C 0.338 175.246 174.900 0.012 0.000 0.999 220 G CA -0.152 44.956 45.100 0.014 0.000 0.659 220 G HN 0.425 nan 8.290 nan 0.000 0.503 221 I N 1.486 122.065 120.570 0.016 0.000 2.683 221 I HA 0.257 4.427 4.170 0.001 0.000 0.286 221 I C 0.568 176.693 176.117 0.013 0.000 1.175 221 I CA -0.009 61.298 61.300 0.011 0.000 1.429 221 I CB 1.214 39.225 38.000 0.018 0.000 1.371 221 I HN -0.112 nan 8.210 nan 0.000 0.569 222 V N 8.194 128.101 119.914 -0.012 0.000 2.311 222 V HA 0.355 4.475 4.120 0.001 0.000 0.275 222 V C 0.313 176.375 176.094 -0.053 0.000 1.022 222 V CA -0.392 61.896 62.300 -0.020 0.000 0.830 222 V CB 0.845 32.657 31.823 -0.018 0.000 1.012 222 V HN 0.446 nan 8.190 nan 0.000 0.452 223 I N 5.722 126.272 120.570 -0.033 0.000 2.532 223 I HA 0.444 4.614 4.170 0.001 0.000 0.292 223 I C 0.120 176.211 176.117 -0.044 0.000 1.014 223 I CA -0.254 61.017 61.300 -0.048 0.000 1.340 223 I CB 1.289 39.277 38.000 -0.020 0.000 1.422 223 I HN 0.713 nan 8.210 nan 0.000 0.528 224 N N 4.928 123.610 118.700 -0.029 0.000 2.533 224 N HA 0.530 5.270 4.740 0.001 0.000 0.289 224 N C -1.667 173.862 175.510 0.032 0.000 1.103 224 N CA -0.547 52.507 53.050 0.007 0.000 0.877 224 N CB 2.095 40.610 38.487 0.047 0.000 1.419 224 N HN 0.636 nan 8.380 nan 0.000 0.517 225 A N 1.903 124.727 122.820 0.007 0.000 2.303 225 A HA 0.436 4.756 4.320 0.001 0.000 0.320 225 A C -0.225 177.371 177.584 0.020 0.000 1.192 225 A CA -0.739 51.314 52.037 0.027 0.000 0.821 225 A CB 0.971 19.980 19.000 0.015 0.000 1.188 225 A HN 0.756 nan 8.150 nan 0.000 0.492 226 E N 3.285 123.515 120.200 0.051 0.000 2.174 226 E HA 0.522 4.872 4.350 0.001 0.000 0.282 226 E C -1.321 175.326 176.600 0.077 0.000 0.992 226 E CA -0.377 56.051 56.400 0.046 0.000 0.803 226 E CB 0.666 30.403 29.700 0.062 0.000 1.090 226 E HN 0.593 nan 8.360 nan 0.000 0.396 227 I N 5.218 125.818 120.570 0.051 0.000 2.355 227 I HA 0.219 4.389 4.170 0.001 0.000 0.288 227 I C -1.161 175.040 176.117 0.139 0.000 0.999 227 I CA -0.975 60.368 61.300 0.070 0.000 1.163 227 I CB 0.967 38.972 38.000 0.009 0.000 1.316 227 I HN 0.520 nan 8.210 nan 0.000 0.454 228 Y N 7.482 127.771 120.300 -0.017 0.000 2.535 228 Y HA 0.308 4.859 4.550 0.001 0.000 0.341 228 Y C 0.269 176.131 175.900 -0.063 0.000 1.041 228 Y CA -1.562 56.521 58.100 -0.028 0.000 1.307 228 Y CB 1.423 39.879 38.460 -0.007 0.000 1.095 228 Y HN 0.385 nan 8.280 nan 0.000 0.534 229 V N 1.160 121.101 119.914 0.044 0.000 3.620 229 V HA 0.329 4.449 4.120 0.001 0.000 0.286 229 V C -0.011 175.933 176.094 -0.249 0.000 1.288 229 V CA 0.716 62.908 62.300 -0.180 0.000 1.178 229 V CB -0.300 31.313 31.823 -0.350 0.000 0.986 229 V HN 0.708 nan 8.190 nan 0.000 0.431 230 N N 0.319 118.823 118.700 -0.327 0.000 2.622 230 N HA 0.193 4.933 4.740 0.001 0.000 0.304 230 N C 0.863 175.968 175.510 -0.675 0.000 1.844 230 N CA 0.575 53.439 53.050 -0.309 0.000 0.886 230 N CB 1.085 39.563 38.487 -0.016 0.000 1.366 230 N HN 0.751 nan 8.380 nan 0.000 0.491 231 C N -0.597 118.095 119.300 -1.012 0.000 2.563 231 C HA 0.322 4.782 4.460 0.001 0.000 0.268 231 C C 1.657 176.403 174.990 -0.407 0.000 1.365 231 C CA 0.119 58.506 59.018 -1.051 0.000 1.754 231 C CB -0.322 26.802 27.740 -1.026 0.000 1.932 231 C HN 0.565 nan 8.230 nan 0.000 0.536 232 K N -0.495 119.713 120.400 -0.319 0.000 4.528 232 K HA -0.324 3.997 4.320 0.001 0.000 0.441 232 K C 1.189 177.742 176.600 -0.079 0.000 0.390 232 K CA 2.246 58.454 56.287 -0.132 0.000 1.912 232 K CB -2.050 30.433 32.500 -0.030 0.000 0.729 232 K HN 0.724 nan 8.250 nan 0.000 0.541 233 Y N -0.395 119.868 120.300 -0.062 0.000 2.293 233 Y HA 0.257 4.807 4.550 0.001 0.000 0.291 233 Y C 0.858 176.746 175.900 -0.021 0.000 1.137 233 Y CA 1.577 59.658 58.100 -0.033 0.000 1.202 233 Y CB -0.034 38.409 38.460 -0.027 0.000 0.990 233 Y HN 0.300 nan 8.280 nan 0.000 0.537 234 G N -1.245 107.280 108.800 -0.459 0.000 2.323 234 G HA2 0.170 4.130 3.960 0.001 0.000 0.291 234 G HA3 0.170 4.130 3.960 0.001 0.000 0.291 234 G C -2.292 172.459 174.900 -0.247 0.000 1.278 234 G CA -0.788 44.192 45.100 -0.200 0.000 0.860 234 G HN 0.275 nan 8.290 nan 0.000 0.504 235 Y N 1.578 121.793 120.300 -0.141 0.000 2.326 235 Y HA 0.649 5.199 4.550 0.001 0.000 0.337 235 Y C -0.903 174.963 175.900 -0.057 0.000 1.023 235 Y CA -0.379 57.673 58.100 -0.080 0.000 1.143 235 Y CB 1.642 40.113 38.460 0.018 0.000 1.183 235 Y HN 0.454 nan 8.280 nan 0.000 0.485 236 D N 6.454 126.554 120.400 -0.500 0.000 2.970 236 D HA 0.328 4.968 4.640 0.001 0.000 0.230 236 D C -1.595 174.500 176.300 -0.342 0.000 1.276 236 D CA -0.323 53.518 54.000 -0.266 0.000 0.910 236 D CB 1.503 42.298 40.800 -0.007 0.000 1.590 236 D HN 0.414 nan 8.370 nan 0.000 0.551 237 I N 3.338 123.763 120.570 -0.241 0.000 2.382 237 I HA 0.303 4.474 4.170 0.001 0.000 0.286 237 I C -0.114 175.980 176.117 -0.038 0.000 1.002 237 I CA -0.634 60.575 61.300 -0.152 0.000 1.135 237 I CB 1.351 39.316 38.000 -0.058 0.000 1.288 237 I HN 0.230 nan 8.210 nan 0.000 0.448 238 Q N 4.368 124.168 119.800 -0.000 0.000 2.365 238 Q HA 0.528 4.868 4.340 0.001 0.000 0.269 238 Q C -1.018 175.007 176.000 0.042 0.000 1.061 238 Q CA -0.361 55.450 55.803 0.014 0.000 0.816 238 Q CB 3.354 32.108 28.738 0.027 0.000 1.325 238 Q HN 0.730 nan 8.270 nan 0.000 0.446 239 C N 1.935 121.245 119.300 0.017 0.000 2.716 239 C HA 0.473 4.934 4.460 0.001 0.000 0.366 239 C C -1.161 173.842 174.990 0.022 0.000 1.073 239 C CA -0.253 58.789 59.018 0.040 0.000 1.260 239 C CB 1.205 28.973 27.740 0.047 0.000 1.755 239 C HN 0.993 nan 8.230 nan 0.000 0.475 240 E N 5.333 125.570 120.200 0.063 0.000 2.224 240 E HA 0.635 4.985 4.350 0.001 0.000 0.265 240 E C -1.296 175.334 176.600 0.050 0.000 0.878 240 E CA -0.526 55.914 56.400 0.066 0.000 0.759 240 E CB 1.254 31.027 29.700 0.121 0.000 1.164 240 E HN 0.759 nan 8.360 nan 0.000 0.414 241 I N 4.718 125.302 120.570 0.023 0.000 2.354 241 I HA 0.234 4.404 4.170 0.001 0.000 0.286 241 I C -0.537 175.583 176.117 0.006 0.000 1.007 241 I CA -1.012 60.286 61.300 -0.002 0.000 1.167 241 I CB 1.657 39.651 38.000 -0.009 0.000 1.320 241 I HN 0.290 nan 8.210 nan 0.000 0.458 242 V N 6.342 126.254 119.914 -0.003 0.000 2.368 242 V HA 0.402 4.522 4.120 0.001 0.000 0.266 242 V C 0.928 177.023 176.094 0.002 0.000 1.045 242 V CA -0.207 62.104 62.300 0.019 0.000 0.899 242 V CB 0.734 32.587 31.823 0.050 0.000 1.006 242 V HN 0.898 nan 8.190 nan 0.000 0.470 243 G N 3.125 111.929 108.800 0.007 0.000 2.568 243 G HA2 0.392 4.353 3.960 0.001 0.000 0.293 243 G HA3 0.392 4.353 3.960 0.001 0.000 0.293 243 G C 0.482 175.388 174.900 0.010 0.000 1.347 243 G CA -0.306 44.797 45.100 0.005 0.000 1.039 243 G HN 0.640 nan 8.290 nan 0.000 0.523 244 E N -0.594 119.612 120.200 0.009 0.000 2.031 244 E HA -0.101 4.249 4.350 0.001 0.000 0.193 244 E C 0.838 177.444 176.600 0.010 0.000 0.994 244 E CA 1.375 57.780 56.400 0.009 0.000 0.800 244 E CB 0.158 29.863 29.700 0.007 0.000 0.752 244 E HN 0.350 nan 8.360 nan 0.000 0.447 245 D N -1.044 119.362 120.400 0.010 0.000 2.431 245 D HA 0.237 4.878 4.640 0.001 0.000 0.213 245 D C 0.108 176.414 176.300 0.011 0.000 1.130 245 D CA 0.253 54.259 54.000 0.010 0.000 0.834 245 D CB 1.370 42.175 40.800 0.009 0.000 0.985 245 D HN 0.163 nan 8.370 nan 0.000 0.504 246 G N -0.221 108.586 108.800 0.012 0.000 2.356 246 G HA2 0.473 4.433 3.960 0.001 0.000 0.294 246 G HA3 0.473 4.433 3.960 0.001 0.000 0.294 246 G C -1.746 173.162 174.900 0.012 0.000 1.423 246 G CA -0.798 44.309 45.100 0.011 0.000 0.806 246 G HN 0.003 nan 8.290 nan 0.000 0.527 247 I N 0.866 121.443 120.570 0.012 0.000 2.545 247 I HA 0.562 4.732 4.170 0.001 0.000 0.292 247 I C -0.172 175.949 176.117 0.007 0.000 1.040 247 I CA -1.024 60.285 61.300 0.016 0.000 1.068 247 I CB 2.087 40.102 38.000 0.026 0.000 1.251 247 I HN 0.620 nan 8.210 nan 0.000 0.424 248 I N 2.413 122.985 120.570 0.003 0.000 2.608 248 I HA 0.675 4.846 4.170 0.001 0.000 0.295 248 I C -1.095 175.017 176.117 -0.010 0.000 1.049 248 I CA -0.741 60.554 61.300 -0.008 0.000 1.063 248 I CB 2.203 40.192 38.000 -0.018 0.000 1.248 248 I HN 0.551 nan 8.210 nan 0.000 0.424 249 K N 4.413 124.801 120.400 -0.020 0.000 2.469 249 K HA 0.534 4.854 4.320 0.001 0.000 0.254 249 K C -1.522 175.042 176.600 -0.059 0.000 0.939 249 K CA -0.847 55.423 56.287 -0.028 0.000 0.812 249 K CB 2.678 35.170 32.500 -0.014 0.000 1.301 249 K HN 0.714 nan 8.250 nan 0.000 0.433 250 L N 4.568 125.736 121.223 -0.093 0.000 2.453 250 L HA 0.306 4.646 4.340 0.001 0.000 0.272 250 L C -2.293 174.522 176.870 -0.093 0.000 1.182 250 L CA -0.858 53.893 54.840 -0.148 0.000 0.858 250 L CB 0.282 42.195 42.059 -0.243 0.000 1.120 250 L HN 0.570 nan 8.230 nan 0.000 0.474 251 P HA 0.196 nan 4.420 nan 0.000 0.276 251 P C -1.131 176.139 177.300 -0.050 0.000 1.244 251 P CA -0.521 62.548 63.100 -0.052 0.000 0.801 251 P CB 0.454 32.132 31.700 -0.038 0.000 1.006 252 E N 1.504 121.678 120.200 -0.042 0.000 2.390 252 E HA 0.191 4.541 4.350 0.001 0.000 0.261 252 E C -1.928 174.651 176.600 -0.035 0.000 1.076 252 E CA -1.348 55.029 56.400 -0.039 0.000 0.905 252 E CB -0.683 28.992 29.700 -0.041 0.000 0.984 252 E HN 0.354 nan 8.360 nan 0.000 0.427 253 P HA -0.008 nan 4.420 nan 0.000 0.267 253 P C -0.386 176.899 177.300 -0.024 0.000 1.200 253 P CA 0.206 63.286 63.100 -0.033 0.000 0.772 253 P CB 0.455 32.131 31.700 -0.041 0.000 0.855 254 S N 1.155 116.845 115.700 -0.016 0.000 2.552 254 S HA 0.295 4.765 4.470 0.001 0.000 0.289 254 S C 0.263 174.854 174.600 -0.014 0.000 1.304 254 S CA 0.323 58.515 58.200 -0.012 0.000 1.063 254 S CB -0.240 62.958 63.200 -0.003 0.000 0.848 254 S HN 0.525 nan 8.310 nan 0.000 0.499 255 S N 2.080 117.771 115.700 -0.016 0.000 2.537 255 S HA 0.484 4.954 4.470 0.001 0.000 0.270 255 S C -0.429 174.165 174.600 -0.010 0.000 1.142 255 S CA -1.032 57.158 58.200 -0.016 0.000 0.870 255 S CB 0.562 63.747 63.200 -0.025 0.000 1.112 255 S HN 0.677 nan 8.310 nan 0.000 0.466 256 I N 2.566 123.135 120.570 -0.001 0.000 2.754 256 I HA 0.515 4.685 4.170 0.001 0.000 0.285 256 I C 0.417 176.542 176.117 0.014 0.000 1.166 256 I CA -0.385 60.923 61.300 0.013 0.000 1.417 256 I CB 0.844 38.856 38.000 0.019 0.000 1.382 256 I HN 0.604 nan 8.210 nan 0.000 0.588 257 S N 6.367 122.095 115.700 0.046 0.000 2.616 257 S HA 0.668 5.138 4.470 0.001 0.000 0.277 257 S C -0.621 174.054 174.600 0.126 0.000 1.234 257 S CA -0.846 57.398 58.200 0.074 0.000 1.028 257 S CB 1.813 65.130 63.200 0.195 0.000 0.988 257 S HN 0.705 nan 8.310 nan 0.000 0.522 258 L N 1.810 123.119 121.223 0.143 0.000 2.385 258 L HA 0.591 4.931 4.340 0.001 0.000 0.273 258 L C -0.704 176.301 176.870 0.225 0.000 0.990 258 L CA -0.544 54.380 54.840 0.140 0.000 0.821 258 L CB 1.826 43.929 42.059 0.073 0.000 1.279 258 L HN 0.837 nan 8.230 nan 0.000 0.412 259 R N 4.874 125.466 120.500 0.153 0.000 2.239 259 R HA 0.585 4.926 4.340 0.001 0.000 0.332 259 R C -0.968 175.367 176.300 0.059 0.000 0.988 259 R CA -0.567 55.598 56.100 0.108 0.000 0.859 259 R CB 1.165 31.466 30.300 0.001 0.000 1.148 259 R HN 0.552 nan 8.270 nan 0.000 0.482 260 K N 1.444 121.882 120.400 0.063 0.000 2.562 260 K HA 0.079 4.400 4.320 0.001 0.000 0.267 260 K C -0.906 175.715 176.600 0.035 0.000 0.938 260 K CA -0.612 55.698 56.287 0.038 0.000 0.840 260 K CB 1.522 34.043 32.500 0.035 0.000 1.390 260 K HN 0.552 nan 8.250 nan 0.000 0.428 261 E N 1.246 121.460 120.200 0.023 0.000 2.165 261 E HA -0.313 4.037 4.350 0.001 0.000 0.203 261 E C 0.511 177.125 176.600 0.023 0.000 1.335 261 E CA 0.953 57.364 56.400 0.020 0.000 0.708 261 E CB -1.453 28.258 29.700 0.018 0.000 1.105 261 E HN 1.046 nan 8.360 nan 0.000 0.346 262 G N -0.538 108.277 108.800 0.025 0.000 2.253 262 G HA2 -0.348 3.612 3.960 0.001 0.000 0.251 262 G HA3 -0.348 3.612 3.960 0.001 0.000 0.251 262 G C 0.240 175.167 174.900 0.045 0.000 0.998 262 G CA 0.480 45.596 45.100 0.027 0.000 0.621 262 G HN 0.219 nan 8.290 nan 0.000 0.524 263 R N -0.334 120.202 120.500 0.059 0.000 2.668 263 R HA 0.663 5.003 4.340 0.001 0.000 0.279 263 R C -1.131 175.271 176.300 0.169 0.000 0.976 263 R CA -1.091 55.061 56.100 0.087 0.000 0.978 263 R CB 1.149 31.480 30.300 0.051 0.000 1.133 263 R HN 0.281 nan 8.270 nan 0.000 0.484 264 F N 2.287 122.231 119.950 -0.010 0.000 2.311 264 F HA 0.310 4.837 4.527 0.000 0.000 0.371 264 F C -0.474 175.319 175.800 -0.012 0.000 1.083 264 F CA -1.167 56.827 58.000 -0.010 0.000 1.113 264 F CB 0.388 39.382 39.000 -0.010 0.000 1.349 264 F HN 0.515 nan 8.300 nan 0.000 0.470 265 S N 3.021 118.685 115.700 -0.060 0.000 2.648 265 S HA 0.928 5.398 4.470 0.001 0.000 0.305 265 S C -0.206 174.273 174.600 -0.200 0.000 1.094 265 S CA -0.275 57.823 58.200 -0.171 0.000 0.983 265 S CB 1.974 65.140 63.200 -0.057 0.000 1.101 265 S HN 0.665 nan 8.310 nan 0.000 0.514 266 T N -1.452 112.994 114.554 -0.180 0.000 2.910 266 T HA 0.557 4.907 4.350 0.001 0.000 0.287 266 T C -1.017 173.643 174.700 -0.066 0.000 1.050 266 T CA -0.851 61.179 62.100 -0.116 0.000 1.011 266 T CB 1.182 69.971 68.868 -0.132 0.000 1.195 266 T HN 0.597 nan 8.240 nan 0.000 0.540 267 D N 0.286 120.662 120.400 -0.039 0.000 2.283 267 D HA 0.447 5.087 4.640 0.001 0.000 0.248 267 D C -0.399 175.899 176.300 -0.003 0.000 1.072 267 D CA -0.145 53.846 54.000 -0.015 0.000 0.929 267 D CB 1.246 42.041 40.800 -0.008 0.000 1.182 267 D HN 0.453 nan 8.370 nan 0.000 0.433 268 I N 2.441 123.026 120.570 0.024 0.000 2.465 268 I HA 0.215 4.385 4.170 0.001 0.000 0.291 268 I C 0.218 176.372 176.117 0.061 0.000 1.014 268 I CA -0.781 60.555 61.300 0.060 0.000 1.093 268 I CB 1.805 39.882 38.000 0.129 0.000 1.267 268 I HN 0.114 nan 8.210 nan 0.000 0.431 269 L N 5.779 127.039 121.223 0.062 0.000 2.461 269 L HA 0.117 4.457 4.340 0.001 0.000 0.272 269 L C 1.060 177.978 176.870 0.080 0.000 1.197 269 L CA 0.005 54.877 54.840 0.053 0.000 0.836 269 L CB 0.476 42.566 42.059 0.052 0.000 1.105 269 L HN 0.670 nan 8.230 nan 0.000 0.477 270 M N -0.039 119.583 119.600 0.036 0.000 2.730 270 M HA 0.125 4.605 4.480 0.001 0.000 0.258 270 M C 0.138 176.445 176.300 0.012 0.000 1.279 270 M CA 0.386 55.709 55.300 0.038 0.000 1.183 270 M CB -0.582 32.024 32.600 0.011 0.000 1.291 270 M HN 0.497 nan 8.290 nan 0.000 0.518 271 D N 1.406 121.756 120.400 -0.082 0.000 2.359 271 D HA 0.064 4.704 4.640 0.001 0.000 0.230 271 D C 1.285 177.338 176.300 -0.410 0.000 1.118 271 D CA -0.361 53.506 54.000 -0.222 0.000 0.844 271 D CB 0.660 41.304 40.800 -0.260 0.000 1.059 271 D HN 0.294 nan 8.370 nan 0.000 0.493 272 W N 3.458 124.397 121.300 -0.601 0.000 2.359 272 W HA -0.205 4.455 4.660 0.000 0.000 0.275 272 W C 0.527 176.779 176.519 -0.445 0.000 1.217 272 W CA 0.413 57.088 57.345 -1.117 0.000 1.196 272 W CB -0.680 28.176 29.460 -1.006 0.000 1.129 272 W HN 0.476 nan 8.180 nan 0.000 0.566 273 Q N 0.563 119.688 119.800 -1.125 0.000 2.436 273 Q HA -0.014 4.326 4.340 0.001 0.000 0.209 273 Q C 2.218 177.987 176.000 -0.384 0.000 0.965 273 Q CA 0.958 56.173 55.803 -0.979 0.000 0.910 273 Q CB -0.117 27.929 28.738 -1.154 0.000 0.980 273 Q HN 0.383 nan 8.270 nan 0.000 0.491 274 R N -0.385 119.930 120.500 -0.308 0.000 2.254 274 R HA 0.070 4.410 4.340 0.001 0.000 0.195 274 R C 1.954 178.179 176.300 -0.125 0.000 0.957 274 R CA 0.115 56.115 56.100 -0.167 0.000 1.024 274 R CB 0.208 30.420 30.300 -0.148 0.000 0.952 274 R HN -0.036 nan 8.270 nan 0.000 0.484 275 R N 0.407 120.798 120.500 -0.180 0.000 2.075 275 R HA -0.064 4.277 4.340 0.001 0.000 0.232 275 R C 0.491 176.520 176.300 -0.451 0.000 1.126 275 R CA 1.649 57.549 56.100 -0.334 0.000 0.963 275 R CB -0.061 30.007 30.300 -0.385 0.000 0.858 275 R HN 0.075 nan 8.270 nan 0.000 0.435 276 F N -0.931 119.090 119.950 0.118 0.000 2.735 276 F HA 0.262 4.789 4.527 0.000 0.000 0.308 276 F C 1.297 177.164 175.800 0.112 0.000 1.112 276 F CA -0.471 57.569 58.000 0.065 0.000 1.235 276 F CB 0.187 39.152 39.000 -0.058 0.000 1.027 276 F HN -0.151 nan 8.300 nan 0.000 0.528 277 V N 0.768 120.847 119.914 0.276 0.000 2.453 277 V HA -0.313 3.808 4.120 0.001 0.000 0.252 277 V C 2.157 178.386 176.094 0.225 0.000 1.068 277 V CA 2.545 65.006 62.300 0.268 0.000 1.070 277 V CB -0.264 31.623 31.823 0.106 0.000 0.664 277 V HN 0.305 nan 8.190 nan 0.000 0.461 278 A N -0.572 122.350 122.820 0.171 0.000 1.970 278 A HA 0.263 4.584 4.320 0.001 0.000 0.216 278 A C 2.408 180.076 177.584 0.140 0.000 1.170 278 A CA 1.537 53.656 52.037 0.136 0.000 0.645 278 A CB -0.763 18.304 19.000 0.113 0.000 0.816 278 A HN 0.885 nan 8.150 nan 0.000 0.447 279 A N -1.075 121.837 122.820 0.154 0.000 1.930 279 A HA -0.013 4.308 4.320 0.001 0.000 0.217 279 A C 2.022 179.609 177.584 0.004 0.000 1.175 279 A CA 1.392 53.483 52.037 0.090 0.000 0.627 279 A CB -0.761 18.268 19.000 0.048 0.000 0.815 279 A HN 0.522 nan 8.150 nan 0.000 0.443 280 Y N 0.742 121.117 120.300 0.125 0.000 2.145 280 Y HA -0.213 4.338 4.550 0.001 0.000 0.286 280 Y C 2.293 178.187 175.900 -0.010 0.000 1.145 280 Y CA 1.609 59.759 58.100 0.085 0.000 1.148 280 Y CB -0.598 37.946 38.460 0.140 0.000 0.981 280 Y HN 0.301 nan 8.280 nan 0.000 0.507 281 D N -0.592 119.908 120.400 0.166 0.000 2.123 281 D HA -0.161 4.479 4.640 0.001 0.000 0.196 281 D C 2.341 178.629 176.300 -0.018 0.000 0.992 281 D CA 1.448 55.484 54.000 0.061 0.000 0.833 281 D CB -0.481 40.358 40.800 0.064 0.000 0.954 281 D HN 0.150 nan 8.370 nan 0.000 0.455 282 V N 0.697 120.596 119.914 -0.025 0.000 2.453 282 V HA -0.168 3.952 4.120 0.001 0.000 0.247 282 V C 2.378 178.282 176.094 -0.316 0.000 1.048 282 V CA 1.482 63.734 62.300 -0.079 0.000 1.049 282 V CB -0.366 31.477 31.823 0.034 0.000 0.672 282 V HN 0.234 nan 8.190 nan 0.000 0.457 283 E N 0.247 120.153 120.200 -0.489 0.000 2.038 283 E HA -0.229 4.121 4.350 0.001 0.000 0.195 283 E C 2.233 178.546 176.600 -0.478 0.000 1.000 283 E CA 1.687 57.566 56.400 -0.867 0.000 0.803 283 E CB -0.015 29.407 29.700 -0.463 0.000 0.750 283 E HN 0.420 nan 8.360 nan 0.000 0.448 284 I N 1.073 121.433 120.570 -0.350 0.000 2.202 284 I HA -0.202 3.969 4.170 0.001 0.000 0.242 284 I C 2.569 178.597 176.117 -0.149 0.000 1.091 284 I CA 1.106 62.194 61.300 -0.354 0.000 1.368 284 I CB -1.427 36.352 38.000 -0.369 0.000 1.058 284 I HN 0.243 nan 8.210 nan 0.000 0.410 285 Q N 1.061 120.785 119.800 -0.127 0.000 2.234 285 Q HA -0.257 4.083 4.340 0.001 0.000 0.206 285 Q C 1.684 177.646 176.000 -0.063 0.000 0.980 285 Q CA 1.934 57.693 55.803 -0.074 0.000 0.869 285 Q CB -0.313 28.393 28.738 -0.054 0.000 0.912 285 Q HN 0.482 nan 8.270 nan 0.000 0.436 286 D N -1.567 118.779 120.400 -0.090 0.000 2.183 286 D HA -0.103 4.538 4.640 0.001 0.000 0.205 286 D C 1.372 177.677 176.300 0.008 0.000 0.962 286 D CA 0.546 54.524 54.000 -0.036 0.000 0.849 286 D CB -0.231 40.547 40.800 -0.037 0.000 0.978 286 D HN 0.310 nan 8.370 nan 0.000 0.488 287 F N 1.061 120.926 119.950 -0.141 0.000 2.095 287 F HA -0.134 4.393 4.527 0.001 0.000 0.298 287 F C 1.867 177.586 175.800 -0.135 0.000 1.104 287 F CA 1.470 59.405 58.000 -0.108 0.000 1.232 287 F CB -0.373 38.537 39.000 -0.150 0.000 0.987 287 F HN -0.029 nan 8.300 nan 0.000 0.475 288 I N 0.335 120.822 120.570 -0.138 0.000 2.058 288 I HA -0.339 3.831 4.170 0.001 0.000 0.235 288 I C 2.222 178.204 176.117 -0.225 0.000 1.053 288 I CA 1.797 62.965 61.300 -0.221 0.000 1.313 288 I CB -0.778 37.171 38.000 -0.086 0.000 1.039 288 I HN 0.062 nan 8.210 nan 0.000 0.396 289 D N 0.380 120.702 120.400 -0.130 0.000 2.133 289 D HA -0.210 4.430 4.640 0.001 0.000 0.195 289 D C 2.250 178.476 176.300 -0.124 0.000 0.997 289 D CA 1.723 55.662 54.000 -0.102 0.000 0.840 289 D CB -0.405 40.363 40.800 -0.054 0.000 0.947 289 D HN 0.201 nan 8.370 nan 0.000 0.452 290 S N -0.652 114.968 115.700 -0.133 0.000 2.442 290 S HA -0.056 4.414 4.470 0.001 0.000 0.236 290 S C 1.975 176.446 174.600 -0.215 0.000 1.007 290 S CA 0.372 58.496 58.200 -0.125 0.000 0.965 290 S CB -0.118 63.038 63.200 -0.073 0.000 0.773 290 S HN 0.185 nan 8.310 nan 0.000 0.504 291 I N 0.696 121.052 120.570 -0.357 0.000 2.339 291 I HA -0.073 4.098 4.170 0.001 0.000 0.245 291 I C 2.336 178.277 176.117 -0.294 0.000 1.096 291 I CA 0.905 61.906 61.300 -0.499 0.000 1.408 291 I CB -0.210 37.284 38.000 -0.843 0.000 1.092 291 I HN 0.306 nan 8.210 nan 0.000 0.423 292 Q N 0.724 120.391 119.800 -0.221 0.000 2.482 292 Q HA -0.073 4.267 4.340 0.001 0.000 0.209 292 Q C 0.712 176.660 176.000 -0.085 0.000 0.961 292 Q CA 0.727 56.454 55.803 -0.127 0.000 0.945 292 Q CB 0.156 28.831 28.738 -0.104 0.000 1.012 292 Q HN 0.432 nan 8.270 nan 0.000 0.515 293 K N -0.972 119.373 120.400 -0.091 0.000 2.589 293 K HA 0.231 4.552 4.320 0.001 0.000 0.198 293 K C 0.365 176.937 176.600 -0.048 0.000 1.114 293 K CA 0.032 56.285 56.287 -0.056 0.000 1.070 293 K CB 0.963 33.434 32.500 -0.047 0.000 0.860 293 K HN -0.116 nan 8.250 nan 0.000 0.536 294 K N -1.189 119.175 120.400 -0.060 0.000 2.479 294 K HA 0.066 4.386 4.320 0.001 0.000 0.175 294 K C 0.458 177.041 176.600 -0.030 0.000 1.873 294 K CA 0.563 56.826 56.287 -0.041 0.000 1.147 294 K CB 1.645 34.121 32.500 -0.041 0.000 1.777 294 K HN 0.185 nan 8.250 nan 0.000 0.558 295 G N 2.929 111.696 108.800 -0.054 0.000 2.160 295 G HA2 -0.291 3.669 3.960 0.001 0.000 0.251 295 G HA3 -0.291 3.669 3.960 0.001 0.000 0.251 295 G C -0.379 174.566 174.900 0.074 0.000 1.008 295 G CA 1.213 46.323 45.100 0.015 0.000 0.724 295 G HN 0.460 nan 8.290 nan 0.000 0.514 296 E N -2.061 118.116 120.200 -0.038 0.000 2.388 296 E HA 0.537 4.887 4.350 0.001 0.000 0.281 296 E C 0.030 176.594 176.600 -0.061 0.000 1.046 296 E CA -0.823 55.602 56.400 0.041 0.000 0.825 296 E CB 1.381 31.136 29.700 0.092 0.000 1.243 296 E HN 1.125 nan 8.360 nan 0.000 0.438 297 V N 0.261 120.184 119.914 0.015 0.000 3.096 297 V HA 0.279 4.399 4.120 0.001 0.000 0.306 297 V C 0.192 176.347 176.094 0.101 0.000 1.088 297 V CA 0.515 62.847 62.300 0.053 0.000 1.129 297 V CB 1.248 33.206 31.823 0.225 0.000 1.014 297 V HN 0.817 nan 8.190 nan 0.000 0.486 298 S N 1.725 117.504 115.700 0.132 0.000 2.731 298 S HA 0.357 4.828 4.470 0.001 0.000 0.244 298 S C 1.312 176.012 174.600 0.167 0.000 1.084 298 S CA 0.350 58.629 58.200 0.131 0.000 0.877 298 S CB 0.258 63.526 63.200 0.112 0.000 0.798 298 S HN 1.311 nan 8.310 nan 0.000 0.496 299 G N 2.785 111.725 108.800 0.233 0.000 2.335 299 G HA2 0.202 4.163 3.960 0.001 0.000 0.285 299 G HA3 0.202 4.163 3.960 0.001 0.000 0.285 299 G C -2.649 172.332 174.900 0.135 0.000 1.448 299 G CA -0.564 44.670 45.100 0.225 0.000 1.070 299 G HN 0.199 nan 8.290 nan 0.000 0.564 300 P HA 0.155 nan 4.420 nan 0.000 0.264 300 P C 0.382 177.777 177.300 0.159 0.000 1.183 300 P CA 0.258 63.424 63.100 0.109 0.000 0.763 300 P CB 0.604 32.421 31.700 0.195 0.000 0.807 301 T N -0.857 113.812 114.554 0.192 0.000 2.923 301 T HA 0.565 4.915 4.350 0.001 0.000 0.281 301 T C 1.342 176.151 174.700 0.182 0.000 0.995 301 T CA -0.235 62.004 62.100 0.232 0.000 0.985 301 T CB 1.040 70.099 68.868 0.318 0.000 1.114 301 T HN 0.222 nan 8.240 nan 0.000 0.548 302 A N -0.138 122.811 122.820 0.215 0.000 1.972 302 A HA -0.017 4.303 4.320 0.001 0.000 0.219 302 A C 1.999 179.639 177.584 0.092 0.000 1.169 302 A CA 1.108 53.241 52.037 0.159 0.000 0.635 302 A CB -1.291 17.856 19.000 0.246 0.000 0.810 302 A HN 0.937 nan 8.150 nan 0.000 0.446 303 W N 1.029 122.148 121.300 -0.302 0.000 2.381 303 W HA -0.145 4.515 4.660 0.001 0.000 0.301 303 W C 0.966 177.474 176.519 -0.019 0.000 1.205 303 W CA 1.667 58.822 57.345 -0.317 0.000 1.285 303 W CB -0.166 28.822 29.460 -0.786 0.000 1.133 303 W HN 0.406 nan 8.180 nan 0.000 0.521 304 D N 0.071 120.510 120.400 0.066 0.000 2.123 304 D HA -0.148 4.492 4.640 0.001 0.000 0.196 304 D C 2.309 178.648 176.300 0.065 0.000 0.992 304 D CA 1.952 56.002 54.000 0.083 0.000 0.833 304 D CB -1.053 39.874 40.800 0.211 0.000 0.954 304 D HN 0.289 nan 8.370 nan 0.000 0.455 305 G N -0.105 108.776 108.800 0.134 0.000 2.422 305 G HA2 -0.314 3.647 3.960 0.001 0.000 0.218 305 G HA3 -0.314 3.647 3.960 0.001 0.000 0.218 305 G C 1.576 176.474 174.900 -0.003 0.000 1.146 305 G CA 0.759 45.940 45.100 0.135 0.000 0.769 305 G HN 0.310 nan 8.290 nan 0.000 0.547 306 Y N 1.420 121.575 120.300 -0.241 0.000 2.133 306 Y HA -0.062 4.488 4.550 0.000 0.000 0.287 306 Y C 2.580 178.225 175.900 -0.425 0.000 1.134 306 Y CA 1.276 59.154 58.100 -0.370 0.000 1.133 306 Y CB -0.344 37.765 38.460 -0.585 0.000 0.987 306 Y HN 0.184 nan 8.280 nan 0.000 0.502 307 I N 0.642 120.767 120.570 -0.741 0.000 2.151 307 I HA -0.416 3.754 4.170 0.001 0.000 0.243 307 I C 2.740 178.596 176.117 -0.435 0.000 1.080 307 I CA 1.510 62.391 61.300 -0.698 0.000 1.339 307 I CB -1.022 36.634 38.000 -0.573 0.000 1.039 307 I HN 0.387 nan 8.210 nan 0.000 0.409 308 A N 0.869 123.534 122.820 -0.259 0.000 1.873 308 A HA -0.246 4.074 4.320 0.001 0.000 0.218 308 A C 2.583 180.057 177.584 -0.184 0.000 1.193 308 A CA 2.306 54.251 52.037 -0.154 0.000 0.629 308 A CB -1.043 17.950 19.000 -0.013 0.000 0.826 308 A HN 0.468 nan 8.150 nan 0.000 0.447 309 A N -0.573 122.122 122.820 -0.209 0.000 1.883 309 A HA -0.051 4.269 4.320 0.001 0.000 0.217 309 A C 2.261 179.695 177.584 -0.250 0.000 1.186 309 A CA 2.135 54.053 52.037 -0.197 0.000 0.624 309 A CB -1.106 17.800 19.000 -0.156 0.000 0.822 309 A HN 0.532 nan 8.150 nan 0.000 0.444 310 V N -0.415 119.255 119.914 -0.407 0.000 2.261 310 V HA -0.235 3.885 4.120 0.001 0.000 0.246 310 V C 2.680 178.635 176.094 -0.232 0.000 1.047 310 V CA 2.495 64.579 62.300 -0.360 0.000 1.015 310 V CB -1.652 29.850 31.823 -0.534 0.000 0.642 310 V HN 0.582 nan 8.190 nan 0.000 0.446 311 T N -0.398 114.022 114.554 -0.224 0.000 2.746 311 T HA -0.207 4.144 4.350 0.001 0.000 0.267 311 T C 1.985 176.588 174.700 -0.161 0.000 1.039 311 T CA 2.076 64.075 62.100 -0.168 0.000 1.142 311 T CB -0.483 68.297 68.868 -0.146 0.000 0.866 311 T HN 0.534 nan 8.240 nan 0.000 0.444 312 T N 2.017 116.478 114.554 -0.156 0.000 2.720 312 T HA -0.147 4.203 4.350 0.001 0.000 0.268 312 T C 1.725 176.355 174.700 -0.116 0.000 1.037 312 T CA 1.475 63.496 62.100 -0.132 0.000 1.144 312 T CB -0.522 68.272 68.868 -0.123 0.000 0.864 312 T HN 0.353 nan 8.240 nan 0.000 0.444 313 D N 1.142 121.471 120.400 -0.118 0.000 2.097 313 D HA -0.007 4.633 4.640 0.001 0.000 0.195 313 D C 2.348 178.597 176.300 -0.084 0.000 0.989 313 D CA 1.251 55.194 54.000 -0.095 0.000 0.827 313 D CB -0.580 40.164 40.800 -0.093 0.000 0.966 313 D HN 0.398 nan 8.370 nan 0.000 0.456 314 A N 0.232 122.995 122.820 -0.095 0.000 1.978 314 A HA -0.205 4.116 4.320 0.001 0.000 0.220 314 A C 2.492 180.029 177.584 -0.078 0.000 1.170 314 A CA 1.384 53.372 52.037 -0.081 0.000 0.636 314 A CB -0.878 18.069 19.000 -0.089 0.000 0.810 314 A HN 0.362 nan 8.150 nan 0.000 0.448 315 C N -1.475 117.769 119.300 -0.094 0.000 2.466 315 C HA -0.016 4.445 4.460 0.001 0.000 0.278 315 C C 2.689 177.643 174.990 -0.061 0.000 1.288 315 C CA 0.874 59.838 59.018 -0.090 0.000 1.722 315 C CB -1.129 26.545 27.740 -0.111 0.000 2.017 315 C HN 0.467 nan 8.230 nan 0.000 0.488 316 V N 1.090 120.969 119.914 -0.058 0.000 2.490 316 V HA -0.210 3.910 4.120 0.001 0.000 0.250 316 V C 2.370 178.451 176.094 -0.022 0.000 1.061 316 V CA 1.718 63.995 62.300 -0.038 0.000 1.064 316 V CB -0.666 31.127 31.823 -0.049 0.000 0.670 316 V HN 0.564 nan 8.190 nan 0.000 0.461 317 K N 0.600 120.981 120.400 -0.031 0.000 1.965 317 K HA -0.129 4.192 4.320 0.001 0.000 0.214 317 K C 2.356 178.952 176.600 -0.007 0.000 1.046 317 K CA 1.613 57.888 56.287 -0.020 0.000 0.944 317 K CB -0.609 31.875 32.500 -0.028 0.000 0.726 317 K HN 0.413 nan 8.250 nan 0.000 0.441 318 A N 1.339 124.148 122.820 -0.017 0.000 2.032 318 A HA -0.286 4.034 4.320 0.001 0.000 0.221 318 A C 2.033 179.633 177.584 0.028 0.000 1.165 318 A CA 1.598 53.631 52.037 -0.008 0.000 0.645 318 A CB -0.531 18.448 19.000 -0.035 0.000 0.807 318 A HN 0.386 nan 8.150 nan 0.000 0.453 319 Q N -0.883 118.940 119.800 0.038 0.000 1.967 319 Q HA -0.197 4.143 4.340 0.001 0.000 0.202 319 Q C 1.803 177.895 176.000 0.153 0.000 0.985 319 Q CA 1.862 57.742 55.803 0.130 0.000 0.839 319 Q CB -0.160 28.643 28.738 0.108 0.000 0.906 319 Q HN 0.802 nan 8.270 nan 0.000 0.423 320 E N -0.255 119.986 120.200 0.068 0.000 2.481 320 E HA -0.060 4.291 4.350 0.001 0.000 0.195 320 E C 1.541 178.154 176.600 0.021 0.000 1.047 320 E CA 0.791 57.210 56.400 0.032 0.000 0.867 320 E CB 0.325 30.030 29.700 0.009 0.000 0.858 320 E HN 0.239 nan 8.360 nan 0.000 0.513 321 S N -1.359 114.359 115.700 0.030 0.000 2.526 321 S HA 0.192 4.662 4.470 0.001 0.000 0.220 321 S C 1.671 176.288 174.600 0.029 0.000 1.017 321 S CA 0.178 58.389 58.200 0.019 0.000 0.930 321 S CB 0.565 63.771 63.200 0.009 0.000 0.856 321 S HN 0.238 nan 8.310 nan 0.000 0.497 322 G N 1.639 110.473 108.800 0.058 0.000 2.296 322 G HA2 -0.233 3.727 3.960 0.001 0.000 0.282 322 G HA3 -0.233 3.727 3.960 0.001 0.000 0.282 322 G C -0.080 174.840 174.900 0.033 0.000 1.014 322 G CA 0.603 45.744 45.100 0.068 0.000 0.812 322 G HN 0.568 nan 8.290 nan 0.000 0.508 323 Q N -0.846 118.966 119.800 0.019 0.000 2.241 323 Q HA 0.405 4.746 4.340 0.001 0.000 0.262 323 Q C 0.265 176.263 176.000 -0.003 0.000 1.014 323 Q CA -0.824 54.983 55.803 0.006 0.000 0.885 323 Q CB 1.270 30.010 28.738 0.003 0.000 1.311 323 Q HN 0.371 nan 8.270 nan 0.000 0.461 324 K N 2.428 122.825 120.400 -0.006 0.000 2.219 324 K HA 0.082 4.402 4.320 0.001 0.000 0.280 324 K C -0.555 176.036 176.600 -0.014 0.000 1.104 324 K CA -0.040 56.239 56.287 -0.013 0.000 0.925 324 K CB 0.354 32.848 32.500 -0.010 0.000 1.261 324 K HN 0.292 nan 8.250 nan 0.000 0.445 325 E N 2.620 122.807 120.200 -0.021 0.000 2.349 325 E HA 0.080 4.430 4.350 0.001 0.000 0.265 325 E C -0.484 176.102 176.600 -0.023 0.000 1.064 325 E CA -0.473 55.914 56.400 -0.022 0.000 0.886 325 E CB 1.271 30.953 29.700 -0.030 0.000 1.036 325 E HN 0.345 nan 8.360 nan 0.000 0.413 326 K N 0.308 120.697 120.400 -0.017 0.000 2.118 326 K HA 0.269 4.589 4.320 0.001 0.000 0.264 326 K C -1.024 175.564 176.600 -0.020 0.000 1.000 326 K CA -0.512 55.768 56.287 -0.012 0.000 0.929 326 K CB 1.040 33.537 32.500 -0.004 0.000 1.021 326 K HN 0.190 nan 8.250 nan 0.000 0.463 327 V N 4.292 124.198 119.914 -0.013 0.000 2.275 327 V HA 0.233 4.354 4.120 0.001 0.000 0.272 327 V C -0.830 175.256 176.094 -0.013 0.000 1.028 327 V CA -0.615 61.671 62.300 -0.024 0.000 0.810 327 V CB 0.700 32.518 31.823 -0.008 0.000 1.043 327 V HN 0.770 nan 8.190 nan 0.000 0.453 328 E N 5.260 125.450 120.200 -0.015 0.000 2.081 328 E HA 0.517 4.867 4.350 0.001 0.000 0.281 328 E C -0.885 175.731 176.600 0.027 0.000 0.986 328 E CA -0.211 56.197 56.400 0.014 0.000 0.796 328 E CB 1.263 30.977 29.700 0.022 0.000 1.085 328 E HN 0.554 nan 8.360 nan 0.000 0.398 329 L N 3.173 124.434 121.223 0.064 0.000 2.317 329 L HA 0.430 4.771 4.340 0.001 0.000 0.281 329 L C 0.370 177.397 176.870 0.261 0.000 1.024 329 L CA -1.041 53.887 54.840 0.146 0.000 0.810 329 L CB 1.351 43.475 42.059 0.109 0.000 1.240 329 L HN 0.319 nan 8.230 nan 0.000 0.427 330 K N 1.586 122.222 120.400 0.394 0.000 2.276 330 K HA 0.095 4.416 4.320 0.001 0.000 0.259 330 K C -0.209 176.629 176.600 0.396 0.000 1.001 330 K CA -0.612 55.873 56.287 0.331 0.000 0.927 330 K CB 0.494 33.157 32.500 0.271 0.000 0.969 330 K HN 0.409 nan 8.250 nan 0.000 0.490 331 E N 2.168 122.490 120.200 0.205 0.000 2.452 331 E HA -0.096 4.255 4.350 0.001 0.000 0.261 331 E C -0.249 176.334 176.600 -0.028 0.000 0.987 331 E CA 0.310 56.776 56.400 0.110 0.000 0.926 331 E CB 0.372 30.093 29.700 0.037 0.000 0.934 331 E HN 0.314 nan 8.360 nan 0.000 0.452 332 K N 4.894 125.213 120.400 -0.134 0.000 2.336 332 K HA 0.077 4.398 4.320 0.001 0.000 0.290 332 K C -2.016 174.304 176.600 -0.467 0.000 1.067 332 K CA -1.328 54.559 56.287 -0.667 0.000 0.962 332 K CB 0.211 32.476 32.500 -0.392 0.000 1.008 332 K HN 0.189 nan 8.250 nan 0.000 0.467 333 P HA -0.038 nan 4.420 nan 0.000 0.263 333 P C -0.080 177.184 177.300 -0.061 0.000 1.195 333 P CA 0.098 63.099 63.100 -0.166 0.000 0.762 333 P CB 1.202 32.862 31.700 -0.067 0.000 0.799 334 E N 2.807 122.984 120.200 -0.037 0.000 2.396 334 E HA -0.206 4.145 4.350 0.001 0.000 0.200 334 E C 1.229 177.814 176.600 -0.026 0.000 1.023 334 E CA 0.740 57.123 56.400 -0.028 0.000 0.857 334 E CB -0.988 28.697 29.700 -0.025 0.000 0.775 334 E HN 0.495 nan 8.360 nan 0.000 0.525 335 F N -0.279 119.562 119.950 -0.181 0.000 2.411 335 F HA -0.168 4.360 4.527 0.001 0.000 0.299 335 F C 0.332 175.864 175.800 -0.447 0.000 1.077 335 F CA 1.026 58.833 58.000 -0.322 0.000 1.439 335 F CB 0.001 38.742 39.000 -0.433 0.000 1.085 335 F HN 0.025 nan 8.300 nan 0.000 0.564 336 Y N 1.399 121.641 120.300 -0.098 0.000 2.722 336 Y HA 0.293 4.844 4.550 0.000 0.000 0.314 336 Y C -0.083 175.755 175.900 -0.104 0.000 1.008 336 Y CA -0.253 57.776 58.100 -0.119 0.000 1.294 336 Y CB -0.462 37.950 38.460 -0.079 0.000 1.231 336 Y HN 0.261 nan 8.280 nan 0.000 0.558 337 Q N 0.000 119.779 119.800 -0.036 0.000 2.315 337 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 337 Q CA 0.000 55.795 55.803 -0.014 0.000 1.022 337 Q CB 0.000 28.751 28.738 0.021 0.000 1.108 337 Q HN 0.000 nan 8.270 nan 0.000 0.481