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 2dpw_1_A DATA FIRST_RESID 2 DATA SEQUENCE RPSAIVLAGG KEAWAERFGV GSKALVPYRG RPXVEWVLEA LYAAGLSPVY DATA SEQUENCE VGENPGLVPA PALTLPDRGG LLENLEQALE HVEGRVLVAT GDIPHLTEEA DATA SEQUENCE VRFVLDKAPE AALVYPIVPK EAVEARFPRT KRTYARLREG TFTGGNLLLL DATA SEQUENCE DKSLFRKALP LARRVVALRK RPLALARLVG WDVLLKLLLG RLSLAEVEAR DATA SEQUENCE AQRILGVEAR ALVTPYPEVG VDVDREEDLV 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.310 176.300 0.017 0.000 0.893 2 R CA 0.000 56.118 56.100 0.030 0.000 0.921 2 R CB 0.000 30.332 30.300 0.053 0.000 0.687 3 P HA 0.222 nan 4.420 nan 0.000 0.274 3 P C -0.576 176.714 177.300 -0.016 0.000 1.237 3 P CA -0.375 62.722 63.100 -0.005 0.000 0.793 3 P CB 0.792 32.485 31.700 -0.012 0.000 0.977 4 S N 0.023 115.713 115.700 -0.016 0.000 2.632 4 S HA 0.694 5.164 4.470 0.000 0.000 0.271 4 S C -0.171 174.403 174.600 -0.043 0.000 1.260 4 S CA -0.262 57.922 58.200 -0.026 0.000 1.010 4 S CB 0.861 64.057 63.200 -0.006 0.000 0.965 4 S HN 0.626 nan 8.310 nan 0.000 0.534 5 A N 1.637 124.422 122.820 -0.059 0.000 2.556 5 A HA 0.854 5.174 4.320 0.000 0.000 0.294 5 A C -1.277 176.275 177.584 -0.054 0.000 1.091 5 A CA -0.683 51.315 52.037 -0.065 0.000 0.704 5 A CB 0.996 19.936 19.000 -0.099 0.000 1.300 5 A HN 0.723 nan 8.150 nan 0.000 0.406 6 I N 0.929 121.473 120.570 -0.044 0.000 2.569 6 I HA 0.430 4.600 4.170 0.000 0.000 0.290 6 I C -1.151 174.945 176.117 -0.035 0.000 1.088 6 I CA -0.927 60.351 61.300 -0.037 0.000 1.047 6 I CB 2.297 40.277 38.000 -0.033 0.000 1.237 6 I HN 0.300 nan 8.210 nan 0.000 0.421 7 V N 6.989 126.886 119.914 -0.029 0.000 2.350 7 V HA 0.334 4.454 4.120 0.000 0.000 0.285 7 V C 0.120 176.146 176.094 -0.114 0.000 1.014 7 V CA -0.461 61.828 62.300 -0.018 0.000 0.831 7 V CB 1.608 33.488 31.823 0.094 0.000 1.000 7 V HN 0.489 nan 8.190 nan 0.000 0.433 8 L N 4.597 125.763 121.223 -0.095 0.000 2.422 8 L HA 0.391 4.731 4.340 0.000 0.000 0.256 8 L C 1.387 178.187 176.870 -0.116 0.000 1.202 8 L CA -0.125 54.637 54.840 -0.130 0.000 1.119 8 L CB 0.556 42.567 42.059 -0.079 0.000 1.383 8 L HN 0.769 nan 8.230 nan 0.000 0.411 9 A N 1.516 124.220 122.820 -0.192 0.000 2.275 9 A HA 0.289 4.609 4.320 0.000 0.000 0.212 9 A C 1.316 178.834 177.584 -0.109 0.000 1.201 9 A CA 0.182 52.170 52.037 -0.083 0.000 0.843 9 A CB -0.142 18.914 19.000 0.093 0.000 0.873 9 A HN 0.592 nan 8.150 nan 0.000 0.492 10 G N -0.943 107.755 108.800 -0.170 0.000 2.664 10 G HA2 0.522 4.482 3.960 0.000 0.000 0.242 10 G HA3 0.522 4.482 3.960 0.000 0.000 0.242 10 G C 0.475 175.337 174.900 -0.064 0.000 1.225 10 G CA 0.339 45.366 45.100 -0.121 0.000 0.849 10 G HN 1.538 nan 8.290 nan 0.000 0.581 11 G N 0.016 108.788 108.800 -0.047 0.000 3.313 11 G HA2 0.185 4.145 3.960 0.000 0.000 0.659 11 G HA3 0.185 4.145 3.960 0.000 0.000 0.659 11 G C -0.460 174.422 174.900 -0.028 0.000 1.286 11 G CA -0.263 44.820 45.100 -0.029 0.000 1.077 11 G HN 0.710 nan 8.290 nan 0.000 0.551 12 K N 1.313 121.701 120.400 -0.020 0.000 2.126 12 K HA 0.720 5.040 4.320 0.000 0.000 0.257 12 K C 0.026 176.615 176.600 -0.018 0.000 1.007 12 K CA -0.149 56.124 56.287 -0.022 0.000 0.928 12 K CB 1.654 34.148 32.500 -0.011 0.000 1.013 12 K HN 0.751 nan 8.250 nan 0.000 0.473 13 E N 0.374 120.553 120.200 -0.035 0.000 2.423 13 E HA 0.408 4.758 4.350 0.000 0.000 0.280 13 E C -0.252 176.341 176.600 -0.011 0.000 1.030 13 E CA -0.396 55.994 56.400 -0.017 0.000 0.812 13 E CB 1.447 31.113 29.700 -0.057 0.000 1.313 13 E HN 0.553 nan 8.360 nan 0.000 0.456 14 A N 1.798 124.671 122.820 0.088 0.000 1.819 14 A HA -0.110 4.210 4.320 0.000 0.000 0.215 14 A C 1.628 179.312 177.584 0.166 0.000 1.226 14 A CA 1.679 53.805 52.037 0.148 0.000 0.608 14 A CB -1.049 18.088 19.000 0.228 0.000 0.877 14 A HN 0.831 nan 8.150 nan 0.000 0.452 15 W N -0.174 121.186 121.300 0.099 0.000 2.421 15 W HA 0.057 4.717 4.660 0.000 0.000 0.270 15 W C 1.818 178.488 176.519 0.251 0.000 1.233 15 W CA 1.112 58.549 57.345 0.153 0.000 1.226 15 W CB -1.421 28.146 29.460 0.178 0.000 1.121 15 W HN 0.413 nan 8.180 nan 0.000 0.579 16 A N 1.424 123.956 122.820 -0.481 0.000 2.024 16 A HA -0.210 4.110 4.320 0.000 0.000 0.220 16 A C 1.988 179.552 177.584 -0.033 0.000 1.164 16 A CA 1.657 53.447 52.037 -0.411 0.000 0.643 16 A CB -0.697 18.015 19.000 -0.480 0.000 0.806 16 A HN 0.388 nan 8.150 nan 0.000 0.451 17 E N -0.720 119.478 120.200 -0.004 0.000 2.481 17 E HA -0.042 4.308 4.350 0.000 0.000 0.195 17 E C 1.935 178.553 176.600 0.030 0.000 1.047 17 E CA 0.023 56.436 56.400 0.022 0.000 0.867 17 E CB -0.055 29.653 29.700 0.013 0.000 0.858 17 E HN 0.581 nan 8.360 nan 0.000 0.513 18 R N -0.125 120.402 120.500 0.046 0.000 2.092 18 R HA -0.060 4.280 4.340 0.000 0.000 0.231 18 R C 1.291 177.437 176.300 -0.256 0.000 1.119 18 R CA 1.007 57.042 56.100 -0.107 0.000 0.970 18 R CB -0.043 30.165 30.300 -0.153 0.000 0.864 18 R HN 0.097 nan 8.270 nan 0.000 0.440 19 F N -0.013 119.942 119.950 0.008 0.000 2.731 19 F HA 0.259 4.786 4.527 0.000 0.000 0.304 19 F C 1.279 177.069 175.800 -0.017 0.000 1.133 19 F CA 0.322 58.324 58.000 0.003 0.000 1.380 19 F CB 0.219 39.212 39.000 -0.011 0.000 1.079 19 F HN 0.108 nan 8.300 nan 0.000 0.550 20 G N 0.655 109.504 108.800 0.082 0.000 2.338 20 G HA2 -0.241 3.719 3.960 0.000 0.000 0.296 20 G HA3 -0.241 3.719 3.960 0.000 0.000 0.296 20 G C 0.612 175.539 174.900 0.045 0.000 1.040 20 G CA 0.533 45.660 45.100 0.045 0.000 1.004 20 G HN 0.293 nan 8.290 nan 0.000 0.509 21 V N -1.171 118.766 119.914 0.038 0.000 2.870 21 V HA 0.666 4.787 4.120 0.000 0.000 0.232 21 V C 2.432 178.514 176.094 -0.020 0.000 1.161 21 V CA 2.194 64.495 62.300 0.003 0.000 1.204 21 V CB -0.076 31.730 31.823 -0.028 0.000 1.003 21 V HN 1.835 nan 8.190 nan 0.000 0.499 22 G N -0.193 108.580 108.800 -0.046 0.000 2.659 22 G HA2 -0.221 3.739 3.960 0.000 0.000 0.202 22 G HA3 -0.221 3.739 3.960 0.000 0.000 0.202 22 G C 0.580 175.435 174.900 -0.075 0.000 1.186 22 G CA 0.350 45.422 45.100 -0.046 0.000 0.783 22 G HN 0.656 nan 8.290 nan 0.000 0.521 23 S N 0.687 116.342 115.700 -0.076 0.000 2.489 23 S HA 0.567 5.037 4.470 0.000 0.000 0.291 23 S C 1.211 175.721 174.600 -0.149 0.000 1.151 23 S CA 0.611 58.761 58.200 -0.083 0.000 1.082 23 S CB 1.641 64.822 63.200 -0.033 0.000 1.019 23 S HN 0.567 nan 8.310 nan 0.000 0.492 24 K N 3.555 123.846 120.400 -0.182 0.000 2.152 24 K HA -0.102 4.218 4.320 0.000 0.000 0.206 24 K C 1.790 178.291 176.600 -0.165 0.000 1.048 24 K CA 1.454 57.577 56.287 -0.274 0.000 0.933 24 K CB -0.484 31.924 32.500 -0.153 0.000 0.721 24 K HN 0.724 nan 8.250 nan 0.000 0.447 25 A N 1.086 123.867 122.820 -0.066 0.000 2.019 25 A HA -0.073 4.247 4.320 0.000 0.000 0.219 25 A C 1.848 179.423 177.584 -0.015 0.000 1.164 25 A CA 1.030 53.065 52.037 -0.004 0.000 0.644 25 A CB -0.304 18.738 19.000 0.069 0.000 0.805 25 A HN 0.345 nan 8.150 nan 0.000 0.449 26 L N -0.095 121.100 121.223 -0.047 0.000 2.592 26 L HA 0.112 4.452 4.340 0.000 0.000 0.227 26 L C -0.044 176.773 176.870 -0.088 0.000 1.127 26 L CA -0.423 54.387 54.840 -0.051 0.000 0.884 26 L CB 0.064 42.104 42.059 -0.032 0.000 1.065 26 L HN 0.026 nan 8.230 nan 0.000 0.457 27 V N 1.498 121.313 119.914 -0.165 0.000 2.572 27 V HA 0.110 4.230 4.120 0.000 0.000 0.291 27 V C -1.873 174.135 176.094 -0.142 0.000 1.039 27 V CA -1.152 60.979 62.300 -0.282 0.000 1.055 27 V CB 0.534 32.026 31.823 -0.552 0.000 0.969 27 V HN 0.028 nan 8.190 nan 0.000 0.482 28 P HA 0.179 nan 4.420 nan 0.000 0.269 28 P C -1.351 176.033 177.300 0.140 0.000 1.209 28 P CA 0.144 63.264 63.100 0.033 0.000 0.776 28 P CB 0.226 31.954 31.700 0.046 0.000 0.876 29 Y N 2.273 122.660 120.300 0.146 0.000 2.361 29 Y HA 0.317 4.867 4.550 0.000 0.000 0.328 29 Y C 0.395 176.483 175.900 0.312 0.000 1.044 29 Y CA -0.847 57.359 58.100 0.177 0.000 1.085 29 Y CB 1.392 39.952 38.460 0.167 0.000 1.194 29 Y HN 0.334 nan 8.280 nan 0.000 0.438 30 R N 4.292 124.486 120.500 -0.511 0.000 3.502 30 R HA -0.267 4.073 4.340 0.000 0.000 0.266 30 R C 0.943 177.309 176.300 0.110 0.000 1.077 30 R CA 1.387 57.273 56.100 -0.357 0.000 0.718 30 R CB -1.656 28.195 30.300 -0.749 0.000 1.120 30 R HN 1.475 nan 8.270 nan 0.000 0.457 31 G N -1.033 107.847 108.800 0.133 0.000 2.284 31 G HA2 -0.292 3.668 3.960 0.000 0.000 0.216 31 G HA3 -0.292 3.668 3.960 0.000 0.000 0.216 31 G C 0.141 175.108 174.900 0.112 0.000 1.009 31 G CA 0.182 45.368 45.100 0.144 0.000 0.625 31 G HN 0.399 nan 8.290 nan 0.000 0.501 32 R N 0.478 121.070 120.500 0.154 0.000 2.888 32 R HA 0.606 4.946 4.340 0.000 0.000 0.266 32 R C -2.816 173.471 176.300 -0.022 0.000 1.020 32 R CA -2.079 53.977 56.100 -0.072 0.000 0.963 32 R CB 1.601 31.626 30.300 -0.458 0.000 1.197 32 R HN 0.044 nan 8.270 nan 0.000 0.481 36 E N -0.106 119.992 120.200 -0.170 0.000 2.268 36 E HA -0.206 4.144 4.350 0.000 0.000 0.195 36 E C 1.507 177.974 176.600 -0.222 0.000 0.995 36 E CA 1.956 58.197 56.400 -0.265 0.000 0.836 36 E CB -0.114 29.326 29.700 -0.434 0.000 0.763 36 E HN 0.860 nan 8.360 nan 0.000 0.491 37 W N 0.252 121.575 121.300 0.038 0.000 2.388 37 W HA -0.132 4.528 4.660 0.000 0.000 0.294 37 W C 2.176 178.720 176.519 0.042 0.000 1.212 37 W CA 0.165 57.540 57.345 0.050 0.000 1.271 37 W CB -0.228 29.269 29.460 0.062 0.000 1.126 37 W HN -0.098 nan 8.180 nan 0.000 0.535 38 V N 0.723 120.768 119.914 0.218 0.000 2.323 38 V HA -0.278 3.842 4.120 0.000 0.000 0.244 38 V C 2.090 178.236 176.094 0.087 0.000 1.041 38 V CA 1.461 63.842 62.300 0.134 0.000 1.025 38 V CB -1.046 30.835 31.823 0.097 0.000 0.656 38 V HN 0.176 nan 8.190 nan 0.000 0.451 39 L N -0.342 120.917 121.223 0.061 0.000 2.012 39 L HA -0.169 4.171 4.340 0.000 0.000 0.210 39 L C 2.813 179.772 176.870 0.148 0.000 1.073 39 L CA 1.486 56.357 54.840 0.052 0.000 0.748 39 L CB -0.763 41.331 42.059 0.058 0.000 0.891 39 L HN 0.315 nan 8.230 nan 0.000 0.431 40 E N 0.344 120.629 120.200 0.142 0.000 2.070 40 E HA -0.258 4.092 4.350 0.000 0.000 0.197 40 E C 2.287 178.992 176.600 0.176 0.000 1.004 40 E CA 1.598 58.101 56.400 0.171 0.000 0.805 40 E CB -0.331 29.453 29.700 0.140 0.000 0.744 40 E HN 0.506 nan 8.360 nan 0.000 0.451 41 A N 1.112 124.023 122.820 0.153 0.000 1.902 41 A HA -0.140 4.180 4.320 0.000 0.000 0.217 41 A C 2.430 180.057 177.584 0.071 0.000 1.181 41 A CA 1.143 53.250 52.037 0.117 0.000 0.623 41 A CB -0.664 18.404 19.000 0.114 0.000 0.818 41 A HN 0.167 nan 8.150 nan 0.000 0.443 42 L N -2.299 118.941 121.223 0.028 0.000 2.005 42 L HA -0.197 4.143 4.340 0.000 0.000 0.207 42 L C 2.622 179.467 176.870 -0.042 0.000 1.072 42 L CA 1.576 56.383 54.840 -0.054 0.000 0.744 42 L CB -0.858 41.106 42.059 -0.158 0.000 0.895 42 L HN 0.407 nan 8.230 nan 0.000 0.433 43 Y N 0.262 120.573 120.300 0.018 0.000 2.128 43 Y HA -0.283 4.267 4.550 0.000 0.000 0.284 43 Y C 2.707 178.616 175.900 0.015 0.000 1.154 43 Y CA 1.240 59.347 58.100 0.011 0.000 1.149 43 Y CB -0.975 37.487 38.460 0.004 0.000 0.976 43 Y HN 0.146 nan 8.280 nan 0.000 0.505 44 A N 0.144 123.078 122.820 0.190 0.000 1.927 44 A HA -0.242 4.078 4.320 0.000 0.000 0.220 44 A C 2.238 179.869 177.584 0.079 0.000 1.185 44 A CA 2.181 54.288 52.037 0.117 0.000 0.639 44 A CB -1.274 17.789 19.000 0.105 0.000 0.820 44 A HN 0.403 nan 8.150 nan 0.000 0.451 45 A N -1.950 120.905 122.820 0.058 0.000 2.302 45 A HA 0.437 4.757 4.320 0.000 0.000 0.219 45 A C 1.605 179.207 177.584 0.030 0.000 1.243 45 A CA 1.065 53.121 52.037 0.031 0.000 0.856 45 A CB -1.110 17.895 19.000 0.008 0.000 0.893 45 A HN 2.048 nan 8.150 nan 0.000 0.491 46 G N -1.183 107.649 108.800 0.054 0.000 2.132 46 G HA2 -0.188 3.772 3.960 0.000 0.000 0.228 46 G HA3 -0.188 3.772 3.960 0.000 0.000 0.228 46 G C -0.079 174.843 174.900 0.036 0.000 1.000 46 G CA 0.323 45.455 45.100 0.054 0.000 0.693 46 G HN 0.467 nan 8.290 nan 0.000 0.515 47 L N -0.063 121.164 121.223 0.005 0.000 2.332 47 L HA 0.800 5.140 4.340 0.000 0.000 0.269 47 L C 0.591 177.388 176.870 -0.121 0.000 1.016 47 L CA -0.937 53.873 54.840 -0.051 0.000 0.809 47 L CB 2.111 44.117 42.059 -0.087 0.000 1.280 47 L HN 0.134 nan 8.230 nan 0.000 0.447 48 S N 1.699 117.333 115.700 -0.110 0.000 2.461 48 S HA 0.487 4.957 4.470 0.000 0.000 0.322 48 S C -2.532 171.946 174.600 -0.202 0.000 1.063 48 S CA -1.433 56.689 58.200 -0.130 0.000 1.120 48 S CB 0.730 63.940 63.200 0.016 0.000 0.968 48 S HN 0.217 nan 8.310 nan 0.000 0.467 49 P HA 0.252 nan 4.420 nan 0.000 0.287 49 P C -1.032 176.221 177.300 -0.079 0.000 1.281 49 P CA -0.440 62.519 63.100 -0.235 0.000 0.781 49 P CB 1.056 32.552 31.700 -0.340 0.000 0.903 50 V N 5.104 125.000 119.914 -0.030 0.000 2.439 50 V HA 0.198 4.318 4.120 0.000 0.000 0.282 50 V C -0.444 175.675 176.094 0.042 0.000 1.039 50 V CA -0.389 61.914 62.300 0.006 0.000 0.913 50 V CB 0.571 32.387 31.823 -0.013 0.000 0.983 50 V HN 0.432 nan 8.190 nan 0.000 0.460 51 Y N 5.115 125.379 120.300 -0.060 0.000 2.342 51 Y HA 0.611 5.161 4.550 0.000 0.000 0.338 51 Y C -0.360 175.508 175.900 -0.052 0.000 0.965 51 Y CA -0.753 57.316 58.100 -0.051 0.000 1.159 51 Y CB 1.542 39.978 38.460 -0.039 0.000 1.157 51 Y HN 0.392 nan 8.280 nan 0.000 0.486 52 V N 6.807 126.326 119.914 -0.658 0.000 2.347 52 V HA 0.905 5.025 4.120 0.000 0.000 0.280 52 V C 0.352 175.971 176.094 -0.792 0.000 1.021 52 V CA 0.212 62.192 62.300 -0.533 0.000 0.847 52 V CB 0.325 31.982 31.823 -0.277 0.000 0.990 52 V HN 1.090 nan 8.190 nan 0.000 0.444 53 G N 3.748 112.196 108.800 -0.588 0.000 2.356 53 G HA2 0.168 4.128 3.960 0.000 0.000 0.288 53 G HA3 0.168 4.128 3.960 0.000 0.000 0.288 53 G C -1.279 173.634 174.900 0.022 0.000 1.302 53 G CA -0.790 44.107 45.100 -0.339 0.000 0.887 53 G HN 0.653 nan 8.290 nan 0.000 0.521 54 E N 0.114 120.394 120.200 0.133 0.000 2.289 54 E HA 0.337 4.687 4.350 0.000 0.000 0.278 54 E C -0.693 176.052 176.600 0.241 0.000 1.032 54 E CA -0.539 55.953 56.400 0.153 0.000 0.854 54 E CB 0.609 30.351 29.700 0.071 0.000 1.046 54 E HN 0.369 nan 8.360 nan 0.000 0.409 55 N N 5.529 124.315 118.700 0.145 0.000 2.706 55 N HA 0.219 4.960 4.740 0.000 0.000 0.240 55 N C -2.126 173.372 175.510 -0.020 0.000 1.039 55 N CA -1.727 51.335 53.050 0.020 0.000 0.888 55 N CB 1.321 39.812 38.487 0.005 0.000 1.128 55 N HN 0.382 nan 8.380 nan 0.000 0.512 56 P HA 0.179 nan 4.420 nan 0.000 0.221 56 P C 0.002 177.273 177.300 -0.049 0.000 1.150 56 P CA 0.654 63.734 63.100 -0.033 0.000 0.800 56 P CB 0.360 32.041 31.700 -0.033 0.000 0.787 57 G N -0.924 107.829 108.800 -0.079 0.000 3.246 57 G HA2 0.028 3.988 3.960 0.000 0.000 0.234 57 G HA3 0.028 3.988 3.960 0.000 0.000 0.234 57 G C -0.764 174.064 174.900 -0.119 0.000 3.750 57 G CA -0.785 44.264 45.100 -0.084 0.000 0.588 57 G HN 0.062 nan 8.290 nan 0.000 0.345 58 L N 0.522 121.645 121.223 -0.168 0.000 2.416 58 L HA 0.585 4.925 4.340 0.000 0.000 0.272 58 L C 0.270 177.038 176.870 -0.169 0.000 1.161 58 L CA -0.510 54.202 54.840 -0.213 0.000 0.845 58 L CB 1.476 43.325 42.059 -0.351 0.000 1.119 58 L HN 0.082 nan 8.230 nan 0.000 0.464 59 V N 4.370 124.181 119.914 -0.172 0.000 2.577 59 V HA 0.365 4.485 4.120 0.000 0.000 0.303 59 V C -2.156 173.840 176.094 -0.162 0.000 1.042 59 V CA -1.506 60.704 62.300 -0.150 0.000 0.872 59 V CB 2.200 33.935 31.823 -0.146 0.000 0.998 59 V HN 0.617 nan 8.190 nan 0.000 0.423 60 P HA 0.240 nan 4.420 nan 0.000 0.276 60 P C -0.328 176.947 177.300 -0.042 0.000 1.230 60 P CA -0.059 62.979 63.100 -0.103 0.000 0.776 60 P CB 1.204 32.811 31.700 -0.155 0.000 0.888 61 A N 6.320 129.094 122.820 -0.075 0.000 2.566 61 A HA 0.240 4.560 4.320 0.000 0.000 0.245 61 A C -1.628 176.007 177.584 0.085 0.000 1.056 61 A CA -0.703 51.312 52.037 -0.037 0.000 0.757 61 A CB -1.273 17.697 19.000 -0.050 0.000 0.979 61 A HN 0.457 nan 8.150 nan 0.000 0.508 62 P HA 0.257 nan 4.420 nan 0.000 0.274 62 P C 0.794 178.185 177.300 0.153 0.000 1.237 62 P CA 0.286 63.483 63.100 0.162 0.000 0.793 62 P CB 1.144 32.894 31.700 0.083 0.000 0.977 63 A N 1.684 124.599 122.820 0.160 0.000 1.908 63 A HA -0.059 4.261 4.320 0.000 0.000 0.218 63 A C 0.987 178.609 177.584 0.062 0.000 1.181 63 A CA 1.620 53.725 52.037 0.115 0.000 0.627 63 A CB -0.751 18.302 19.000 0.087 0.000 0.818 63 A HN 0.557 nan 8.150 nan 0.000 0.445 64 L N -2.304 118.946 121.223 0.046 0.000 2.466 64 L HA 0.551 4.891 4.340 0.000 0.000 0.258 64 L C -1.342 175.547 176.870 0.032 0.000 0.973 64 L CA -0.003 54.842 54.840 0.007 0.000 0.826 64 L CB 2.420 44.450 42.059 -0.047 0.000 1.372 64 L HN -0.044 nan 8.230 nan 0.000 0.409 65 T N 4.572 119.138 114.554 0.021 0.000 3.064 65 T HA 0.537 4.887 4.350 0.000 0.000 0.367 65 T C -0.261 174.440 174.700 0.001 0.000 1.202 65 T CA -0.332 61.823 62.100 0.091 0.000 1.133 65 T CB 0.072 69.014 68.868 0.124 0.000 1.074 65 T HN 0.405 nan 8.240 nan 0.000 0.519 66 L N 4.480 125.661 121.223 -0.070 0.000 2.399 66 L HA 0.495 4.835 4.340 0.000 0.000 0.266 66 L C -1.614 175.207 176.870 -0.083 0.000 1.114 66 L CA -2.264 52.509 54.840 -0.112 0.000 0.804 66 L CB 0.632 42.591 42.059 -0.166 0.000 1.146 66 L HN 0.276 nan 8.230 nan 0.000 0.451 67 P HA 0.041 nan 4.420 nan 0.000 0.297 67 P C -1.234 176.024 177.300 -0.070 0.000 1.303 67 P CA -0.364 62.708 63.100 -0.047 0.000 0.753 67 P CB 0.681 32.367 31.700 -0.024 0.000 1.281 68 D N -0.190 120.176 120.400 -0.055 0.000 2.233 68 D HA 0.148 4.789 4.640 0.000 0.000 0.240 68 D C 0.380 176.658 176.300 -0.037 0.000 1.074 68 D CA -0.336 53.628 54.000 -0.060 0.000 0.838 68 D CB 0.587 41.354 40.800 -0.054 0.000 1.124 68 D HN 0.161 nan 8.370 nan 0.000 0.475 69 R N 1.836 122.315 120.500 -0.035 0.000 2.466 69 R HA 0.243 4.583 4.340 0.000 0.000 0.279 69 R C 0.954 177.243 176.300 -0.018 0.000 0.976 69 R CA 0.083 56.170 56.100 -0.021 0.000 1.081 69 R CB 0.472 30.764 30.300 -0.014 0.000 1.215 69 R HN 0.655 nan 8.270 nan 0.000 0.546 70 G N 0.581 109.368 108.800 -0.023 0.000 2.225 70 G HA2 -0.217 3.743 3.960 0.000 0.000 0.264 70 G HA3 -0.217 3.743 3.960 0.000 0.000 0.264 70 G C 0.075 174.966 174.900 -0.015 0.000 1.060 70 G CA 0.088 45.178 45.100 -0.018 0.000 0.833 70 G HN 0.632 nan 8.290 nan 0.000 0.498 71 G N -2.073 106.715 108.800 -0.020 0.000 2.473 71 G HA2 0.551 4.511 3.960 0.000 0.000 0.298 71 G HA3 0.551 4.511 3.960 0.000 0.000 0.298 71 G C 0.332 175.220 174.900 -0.020 0.000 1.575 71 G CA 0.121 45.212 45.100 -0.016 0.000 0.846 71 G HN 0.957 nan 8.290 nan 0.000 0.585 72 L N 1.164 122.376 121.223 -0.018 0.000 2.079 72 L HA 0.068 4.408 4.340 0.000 0.000 0.210 72 L C 2.356 179.217 176.870 -0.014 0.000 1.081 72 L CA 2.196 57.023 54.840 -0.021 0.000 0.752 72 L CB -0.181 41.867 42.059 -0.019 0.000 0.896 72 L HN 0.612 nan 8.230 nan 0.000 0.433 73 L N -2.074 119.147 121.223 -0.004 0.000 2.554 73 L HA 0.108 4.449 4.340 0.000 0.000 0.225 73 L C 1.939 178.816 176.870 0.011 0.000 1.104 73 L CA 0.878 55.726 54.840 0.013 0.000 0.866 73 L CB -0.212 41.859 42.059 0.020 0.000 1.047 73 L HN 0.138 nan 8.230 nan 0.000 0.468 74 E N -0.348 119.851 120.200 -0.001 0.000 2.076 74 E HA -0.046 4.304 4.350 0.000 0.000 0.190 74 E C 1.783 178.381 176.600 -0.004 0.000 0.979 74 E CA 0.941 57.340 56.400 -0.002 0.000 0.807 74 E CB -0.243 29.453 29.700 -0.007 0.000 0.761 74 E HN 0.366 nan 8.360 nan 0.000 0.454 75 N N 0.421 119.111 118.700 -0.017 0.000 2.188 75 N HA -0.107 4.633 4.740 0.000 0.000 0.184 75 N C 1.705 177.204 175.510 -0.019 0.000 1.018 75 N CA 0.537 53.568 53.050 -0.032 0.000 0.858 75 N CB -0.196 38.254 38.487 -0.063 0.000 0.989 75 N HN 0.110 nan 8.380 nan 0.000 0.426 76 L N 1.848 123.068 121.223 -0.006 0.000 2.046 76 L HA -0.091 4.250 4.340 0.000 0.000 0.208 76 L C 1.834 178.727 176.870 0.038 0.000 1.077 76 L CA 1.667 56.514 54.840 0.012 0.000 0.747 76 L CB -0.400 41.675 42.059 0.026 0.000 0.896 76 L HN 0.126 nan 8.230 nan 0.000 0.432 77 E N -0.927 119.297 120.200 0.039 0.000 2.072 77 E HA -0.288 4.062 4.350 0.000 0.000 0.191 77 E C 2.042 178.672 176.600 0.050 0.000 0.985 77 E CA 1.233 57.660 56.400 0.044 0.000 0.801 77 E CB -0.207 29.509 29.700 0.026 0.000 0.750 77 E HN 0.651 nan 8.360 nan 0.000 0.452 78 Q N 0.872 120.701 119.800 0.047 0.000 2.014 78 Q HA -0.235 4.105 4.340 0.000 0.000 0.207 78 Q C 2.225 178.318 176.000 0.156 0.000 0.993 78 Q CA 1.872 57.724 55.803 0.082 0.000 0.850 78 Q CB -0.215 28.548 28.738 0.042 0.000 0.916 78 Q HN 0.245 nan 8.270 nan 0.000 0.417 79 A N 0.658 123.531 122.820 0.090 0.000 1.940 79 A HA -0.170 4.150 4.320 0.000 0.000 0.219 79 A C 2.095 179.760 177.584 0.135 0.000 1.176 79 A CA 1.309 53.403 52.037 0.096 0.000 0.631 79 A CB -0.750 18.256 19.000 0.010 0.000 0.814 79 A HN 0.495 nan 8.150 nan 0.000 0.446 80 L N -0.611 120.666 121.223 0.091 0.000 2.079 80 L HA -0.229 4.111 4.340 0.000 0.000 0.210 80 L C 2.519 179.419 176.870 0.051 0.000 1.081 80 L CA 1.615 56.497 54.840 0.070 0.000 0.752 80 L CB -0.570 41.531 42.059 0.070 0.000 0.896 80 L HN 0.492 nan 8.230 nan 0.000 0.433 81 E N -0.693 119.529 120.200 0.036 0.000 2.209 81 E HA -0.236 4.114 4.350 0.000 0.000 0.196 81 E C 1.140 177.607 176.600 -0.221 0.000 0.993 81 E CA 1.210 57.548 56.400 -0.103 0.000 0.819 81 E CB -0.109 29.486 29.700 -0.175 0.000 0.745 81 E HN 0.654 nan 8.360 nan 0.000 0.477 82 H N -1.083 117.989 119.070 0.004 0.000 2.505 82 H HA 0.138 4.694 4.556 0.000 0.000 0.289 82 H C 0.095 175.425 175.328 0.004 0.000 1.052 82 H CA -0.256 55.795 56.048 0.005 0.000 1.156 82 H CB 0.298 30.063 29.762 0.005 0.000 1.507 82 H HN -0.023 nan 8.280 nan 0.000 0.548 83 V N -3.238 116.722 119.914 0.076 0.000 3.167 83 V HA 0.656 4.776 4.120 0.000 0.000 0.310 83 V C -0.741 175.368 176.094 0.025 0.000 1.207 83 V CA -1.051 61.279 62.300 0.049 0.000 1.059 83 V CB 3.517 35.365 31.823 0.042 0.000 1.079 83 V HN -0.090 nan 8.190 nan 0.000 0.446 84 E N -0.175 120.036 120.200 0.019 0.000 2.413 84 E HA 0.695 5.045 4.350 0.000 0.000 0.277 84 E C 0.130 176.735 176.600 0.009 0.000 0.958 84 E CA 0.299 56.706 56.400 0.012 0.000 0.779 84 E CB 1.767 31.473 29.700 0.009 0.000 1.278 84 E HN 1.739 nan 8.360 nan 0.000 0.456 85 G N 1.848 110.653 108.800 0.008 0.000 2.512 85 G HA2 -0.284 3.676 3.960 0.000 0.000 0.240 85 G HA3 -0.284 3.676 3.960 0.000 0.000 0.240 85 G C -0.343 174.557 174.900 -0.000 0.000 1.246 85 G CA 0.010 45.112 45.100 0.004 0.000 0.919 85 G HN 0.486 nan 8.290 nan 0.000 0.577 86 R N -0.409 120.086 120.500 -0.009 0.000 2.254 86 R HA 0.594 4.934 4.340 0.000 0.000 0.318 86 R C -0.532 175.752 176.300 -0.027 0.000 1.031 86 R CA -0.435 55.653 56.100 -0.021 0.000 0.905 86 R CB 1.068 31.352 30.300 -0.026 0.000 1.050 86 R HN 0.527 nan 8.270 nan 0.000 0.456 87 V N 5.548 125.440 119.914 -0.037 0.000 2.735 87 V HA 0.336 4.456 4.120 0.000 0.000 0.310 87 V C -0.877 175.184 176.094 -0.055 0.000 1.061 87 V CA -1.012 61.264 62.300 -0.040 0.000 0.913 87 V CB 1.852 33.657 31.823 -0.029 0.000 1.005 87 V HN 0.585 nan 8.190 nan 0.000 0.428 88 L N 5.736 126.929 121.223 -0.050 0.000 2.264 88 L HA 0.662 5.002 4.340 0.000 0.000 0.289 88 L C -0.372 176.471 176.870 -0.045 0.000 1.044 88 L CA 0.273 55.084 54.840 -0.048 0.000 0.807 88 L CB 1.437 43.470 42.059 -0.042 0.000 1.192 88 L HN 0.455 nan 8.230 nan 0.000 0.425 89 V N 4.645 124.532 119.914 -0.045 0.000 2.612 89 V HA 0.947 5.067 4.120 0.000 0.000 0.301 89 V C 0.149 176.231 176.094 -0.018 0.000 1.046 89 V CA -0.148 62.128 62.300 -0.040 0.000 0.946 89 V CB 1.182 32.971 31.823 -0.057 0.000 1.003 89 V HN 1.030 nan 8.190 nan 0.000 0.459 90 A N 2.129 124.941 122.820 -0.015 0.000 2.574 90 A HA 0.802 5.122 4.320 0.000 0.000 0.297 90 A C -0.252 177.333 177.584 0.001 0.000 1.062 90 A CA -0.327 51.712 52.037 0.003 0.000 0.686 90 A CB 1.806 20.811 19.000 0.009 0.000 1.285 90 A HN 0.931 nan 8.150 nan 0.000 0.403 91 T N -0.882 113.678 114.554 0.010 0.000 2.899 91 T HA 0.521 4.871 4.350 0.000 0.000 0.284 91 T C 1.000 175.716 174.700 0.025 0.000 1.004 91 T CA 0.216 62.320 62.100 0.007 0.000 1.043 91 T CB 1.457 70.331 68.868 0.009 0.000 1.013 91 T HN 1.494 nan 8.240 nan 0.000 0.518 92 G N 0.452 109.271 108.800 0.033 0.000 3.262 92 G HA2 0.135 4.095 3.960 0.000 0.000 0.228 92 G HA3 0.135 4.095 3.960 0.000 0.000 0.228 92 G C 0.528 175.457 174.900 0.048 0.000 1.197 92 G CA -0.079 45.061 45.100 0.066 0.000 0.819 92 G HN 0.915 nan 8.290 nan 0.000 0.531 93 D N 0.087 120.503 120.400 0.027 0.000 2.670 93 D HA 0.057 4.697 4.640 0.000 0.000 0.255 93 D C 0.693 176.979 176.300 -0.023 0.000 1.286 93 D CA -0.581 53.424 54.000 0.009 0.000 0.830 93 D CB -0.582 40.235 40.800 0.028 0.000 1.065 93 D HN 0.435 nan 8.370 nan 0.000 0.486 94 I N -1.940 118.622 120.570 -0.013 0.000 2.778 94 I HA 0.352 4.522 4.170 0.000 0.000 0.285 94 I C -1.978 174.123 176.117 -0.028 0.000 1.236 94 I CA -2.099 59.188 61.300 -0.023 0.000 1.089 94 I CB 1.516 39.521 38.000 0.009 0.000 1.601 94 I HN -0.348 nan 8.210 nan 0.000 0.573 95 P HA -0.143 nan 4.420 nan 0.000 0.228 95 P C 0.795 177.951 177.300 -0.240 0.000 1.151 95 P CA 1.433 64.423 63.100 -0.184 0.000 0.770 95 P CB -0.017 31.336 31.700 -0.579 0.000 0.786 96 H N -1.177 117.871 119.070 -0.038 0.000 2.539 96 H HA 0.161 4.717 4.556 0.000 0.000 0.267 96 H C 0.910 176.296 175.328 0.096 0.000 0.982 96 H CA -0.617 55.468 56.048 0.062 0.000 1.146 96 H CB -0.402 29.475 29.762 0.191 0.000 1.382 96 H HN 0.052 nan 8.280 nan 0.000 0.577 97 L N 2.730 124.051 121.223 0.164 0.000 2.578 97 L HA 0.015 4.355 4.340 0.000 0.000 0.279 97 L C 0.589 177.541 176.870 0.136 0.000 1.227 97 L CA 0.502 55.424 54.840 0.136 0.000 0.900 97 L CB 0.266 42.386 42.059 0.101 0.000 1.144 97 L HN 0.244 nan 8.230 nan 0.000 0.496 98 T N 0.176 114.795 114.554 0.107 0.000 2.932 98 T HA 0.318 4.668 4.350 0.000 0.000 0.289 98 T C 0.670 175.390 174.700 0.033 0.000 1.039 98 T CA -0.182 61.972 62.100 0.089 0.000 1.024 98 T CB 1.332 70.260 68.868 0.100 0.000 1.090 98 T HN 0.746 nan 8.240 nan 0.000 0.496 99 E N 0.542 120.767 120.200 0.042 0.000 2.077 99 E HA -0.247 4.103 4.350 0.000 0.000 0.193 99 E C 1.708 178.286 176.600 -0.037 0.000 0.989 99 E CA 1.519 57.930 56.400 0.018 0.000 0.800 99 E CB -0.055 29.672 29.700 0.044 0.000 0.746 99 E HN 0.851 nan 8.360 nan 0.000 0.452 100 E N -0.077 120.093 120.200 -0.051 0.000 2.058 100 E HA -0.227 4.123 4.350 0.000 0.000 0.194 100 E C 1.974 178.298 176.600 -0.460 0.000 0.997 100 E CA 1.163 57.482 56.400 -0.136 0.000 0.801 100 E CB -0.183 29.513 29.700 -0.007 0.000 0.746 100 E HN 0.389 nan 8.360 nan 0.000 0.450 101 A N 0.331 122.826 122.820 -0.542 0.000 1.902 101 A HA -0.158 4.162 4.320 0.000 0.000 0.217 101 A C 2.405 179.837 177.584 -0.254 0.000 1.181 101 A CA 1.525 53.156 52.037 -0.676 0.000 0.623 101 A CB -0.696 18.170 19.000 -0.222 0.000 0.818 101 A HN 0.225 nan 8.150 nan 0.000 0.443 102 V N 0.003 119.841 119.914 -0.126 0.000 2.295 102 V HA -0.268 3.852 4.120 0.000 0.000 0.246 102 V C 2.636 178.700 176.094 -0.049 0.000 1.049 102 V CA 2.265 64.531 62.300 -0.055 0.000 1.024 102 V CB -0.805 31.000 31.823 -0.029 0.000 0.648 102 V HN 0.525 nan 8.190 nan 0.000 0.447 103 R N -1.087 119.382 120.500 -0.052 0.000 2.120 103 R HA -0.152 4.188 4.340 0.000 0.000 0.234 103 R C 2.219 178.511 176.300 -0.012 0.000 1.123 103 R CA 1.698 57.782 56.100 -0.027 0.000 0.975 103 R CB -0.501 29.794 30.300 -0.008 0.000 0.866 103 R HN 0.541 nan 8.270 nan 0.000 0.446 104 F N 1.514 121.364 119.950 -0.166 0.000 2.069 104 F HA -0.259 4.268 4.527 0.000 0.000 0.298 104 F C 2.055 177.823 175.800 -0.053 0.000 1.113 104 F CA 1.472 59.413 58.000 -0.098 0.000 1.214 104 F CB -0.601 38.307 39.000 -0.152 0.000 0.978 104 F HN -0.296 nan 8.300 nan 0.000 0.474 105 V N 1.373 121.207 119.914 -0.133 0.000 2.231 105 V HA -0.376 3.744 4.120 0.000 0.000 0.250 105 V C 2.586 178.548 176.094 -0.219 0.000 1.058 105 V CA 2.432 64.613 62.300 -0.198 0.000 1.022 105 V CB -1.085 30.710 31.823 -0.046 0.000 0.640 105 V HN 0.454 nan 8.190 nan 0.000 0.445 106 L N 0.006 121.149 121.223 -0.133 0.000 2.013 106 L HA -0.239 4.101 4.340 0.000 0.000 0.212 106 L C 2.304 179.098 176.870 -0.127 0.000 1.073 106 L CA 1.945 56.722 54.840 -0.105 0.000 0.753 106 L CB -0.880 41.140 42.059 -0.065 0.000 0.890 106 L HN 0.370 nan 8.230 nan 0.000 0.432 107 D N -0.509 119.803 120.400 -0.147 0.000 2.234 107 D HA -0.071 4.569 4.640 0.000 0.000 0.205 107 D C 1.920 178.101 176.300 -0.198 0.000 0.962 107 D CA 0.858 54.779 54.000 -0.132 0.000 0.855 107 D CB 0.064 40.821 40.800 -0.071 0.000 0.951 107 D HN 0.245 nan 8.370 nan 0.000 0.500 108 K N 0.406 120.580 120.400 -0.377 0.000 2.355 108 K HA 0.283 4.603 4.320 0.000 0.000 0.198 108 K C 0.468 176.883 176.600 -0.308 0.000 1.039 108 K CA -0.169 55.870 56.287 -0.413 0.000 1.075 108 K CB 0.753 32.756 32.500 -0.828 0.000 0.870 108 K HN -0.055 nan 8.250 nan 0.000 0.540 109 A N 4.152 126.815 122.820 -0.262 0.000 2.520 109 A HA 0.268 4.588 4.320 0.000 0.000 0.245 109 A C -2.088 175.427 177.584 -0.114 0.000 1.072 109 A CA -0.739 51.197 52.037 -0.169 0.000 0.761 109 A CB -0.365 18.555 19.000 -0.133 0.000 1.004 109 A HN -0.025 nan 8.150 nan 0.000 0.499 110 P HA 0.201 nan 4.420 nan 0.000 0.274 110 P C -0.463 176.809 177.300 -0.047 0.000 1.256 110 P CA -0.477 62.588 63.100 -0.059 0.000 0.795 110 P CB 0.454 32.126 31.700 -0.046 0.000 1.038 111 E N 0.164 120.344 120.200 -0.034 0.000 1.944 111 E HA 0.426 4.776 4.350 0.000 0.000 0.272 111 E C -0.312 176.277 176.600 -0.017 0.000 1.195 111 E CA 0.211 56.596 56.400 -0.025 0.000 0.926 111 E CB -0.489 29.200 29.700 -0.019 0.000 1.051 111 E HN 0.436 nan 8.360 nan 0.000 0.404 112 A N 1.405 124.214 122.820 -0.018 0.000 2.574 112 A HA 0.600 4.920 4.320 0.000 0.000 0.297 112 A C 0.810 178.391 177.584 -0.005 0.000 1.062 112 A CA -0.058 51.974 52.037 -0.007 0.000 0.686 112 A CB 1.272 20.267 19.000 -0.009 0.000 1.285 112 A HN 0.382 nan 8.150 nan 0.000 0.403 113 A N 1.006 123.837 122.820 0.019 0.000 1.958 113 A HA 0.144 4.464 4.320 0.000 0.000 0.221 113 A C 0.878 178.454 177.584 -0.013 0.000 1.178 113 A CA 2.216 54.278 52.037 0.042 0.000 0.642 113 A CB -0.367 18.699 19.000 0.110 0.000 0.816 113 A HN 1.625 nan 8.150 nan 0.000 0.453 114 L N -0.615 120.593 121.223 -0.026 0.000 2.438 114 L HA 0.610 4.950 4.340 0.000 0.000 0.270 114 L C -1.804 175.037 176.870 -0.049 0.000 0.972 114 L CA -0.710 54.070 54.840 -0.099 0.000 0.831 114 L CB 2.369 44.363 42.059 -0.109 0.000 1.273 114 L HN -0.076 nan 8.230 nan 0.000 0.405 115 V N 4.446 124.331 119.914 -0.049 0.000 2.531 115 V HA 0.366 4.486 4.120 0.000 0.000 0.301 115 V C -1.440 174.696 176.094 0.070 0.000 1.034 115 V CA -0.557 61.741 62.300 -0.004 0.000 0.865 115 V CB 1.730 33.533 31.823 -0.035 0.000 0.995 115 V HN 0.597 nan 8.190 nan 0.000 0.424 116 Y N 7.938 128.193 120.300 -0.075 0.000 2.388 116 Y HA 0.612 5.162 4.550 0.000 0.000 0.328 116 Y C -2.603 173.269 175.900 -0.046 0.000 0.963 116 Y CA -3.376 54.685 58.100 -0.064 0.000 1.240 116 Y CB 2.050 40.474 38.460 -0.061 0.000 1.118 116 Y HN 0.454 nan 8.280 nan 0.000 0.484 117 P HA 0.196 nan 4.420 nan 0.000 0.267 117 P C -0.592 176.367 177.300 -0.568 0.000 1.205 117 P CA 0.457 63.375 63.100 -0.304 0.000 0.765 117 P CB 0.638 32.274 31.700 -0.105 0.000 0.828 118 I N 0.183 120.545 120.570 -0.347 0.000 2.646 118 I HA 0.646 4.816 4.170 0.000 0.000 0.299 118 I C -0.825 175.278 176.117 -0.023 0.000 1.036 118 I CA -1.447 59.687 61.300 -0.277 0.000 1.074 118 I CB 2.374 40.196 38.000 -0.297 0.000 1.258 118 I HN -0.085 nan 8.210 nan 0.000 0.430 119 V N 4.402 124.360 119.914 0.073 0.000 2.483 119 V HA 0.475 4.595 4.120 0.000 0.000 0.295 119 V C -2.339 173.941 176.094 0.309 0.000 1.035 119 V CA -1.857 60.542 62.300 0.165 0.000 0.896 119 V CB 1.472 33.336 31.823 0.067 0.000 0.986 119 V HN 0.666 nan 8.190 nan 0.000 0.447 120 P HA 0.219 nan 4.420 nan 0.000 0.280 120 P C 0.624 177.950 177.300 0.042 0.000 1.244 120 P CA -0.422 62.692 63.100 0.023 0.000 0.784 120 P CB 0.854 32.542 31.700 -0.021 0.000 0.913 121 K N 2.616 123.021 120.400 0.008 0.000 2.059 121 K HA -0.287 4.033 4.320 0.000 0.000 0.212 121 K C 1.223 177.806 176.600 -0.029 0.000 1.050 121 K CA 1.952 58.263 56.287 0.040 0.000 0.927 121 K CB -0.156 32.113 32.500 -0.385 0.000 0.714 121 K HN 0.311 nan 8.250 nan 0.000 0.447 122 E N -0.006 120.136 120.200 -0.096 0.000 2.136 122 E HA -0.232 4.118 4.350 0.000 0.000 0.202 122 E C 1.711 178.287 176.600 -0.040 0.000 1.019 122 E CA 1.936 58.289 56.400 -0.079 0.000 0.819 122 E CB -0.276 29.368 29.700 -0.093 0.000 0.739 122 E HN 0.508 nan 8.360 nan 0.000 0.458 123 A N -0.186 122.625 122.820 -0.015 0.000 2.115 123 A HA 0.086 4.406 4.320 0.000 0.000 0.211 123 A C 2.247 179.861 177.584 0.050 0.000 1.169 123 A CA 0.241 52.272 52.037 -0.009 0.000 0.787 123 A CB 0.071 19.049 19.000 -0.037 0.000 0.858 123 A HN 0.125 nan 8.150 nan 0.000 0.474 124 V N 0.748 120.717 119.914 0.092 0.000 2.490 124 V HA -0.207 3.913 4.120 0.000 0.000 0.250 124 V C 1.615 177.814 176.094 0.175 0.000 1.061 124 V CA 2.018 64.408 62.300 0.150 0.000 1.064 124 V CB -0.734 31.196 31.823 0.178 0.000 0.670 124 V HN 0.644 nan 8.190 nan 0.000 0.461 125 E N -0.276 119.983 120.200 0.098 0.000 2.394 125 E HA 0.336 4.686 4.350 0.000 0.000 0.191 125 E C 1.685 178.293 176.600 0.014 0.000 1.044 125 E CA 0.457 56.895 56.400 0.064 0.000 0.939 125 E CB 0.352 30.067 29.700 0.025 0.000 1.089 125 E HN 0.571 nan 8.360 nan 0.000 0.456 126 A N 0.928 123.753 122.820 0.009 0.000 1.956 126 A HA 0.037 4.357 4.320 0.000 0.000 0.212 126 A C 2.072 179.593 177.584 -0.104 0.000 1.188 126 A CA 0.623 52.632 52.037 -0.046 0.000 0.675 126 A CB 0.164 19.133 19.000 -0.053 0.000 0.845 126 A HN 0.080 nan 8.150 nan 0.000 0.455 127 R N -1.959 118.454 120.500 -0.145 0.000 2.167 127 R HA 0.194 4.534 4.340 0.000 0.000 0.195 127 R C -0.349 175.637 176.300 -0.524 0.000 1.027 127 R CA 0.301 56.133 56.100 -0.446 0.000 1.114 127 R CB 0.197 29.980 30.300 -0.863 0.000 1.075 127 R HN 0.363 nan 8.270 nan 0.000 0.538 128 F N 1.838 121.738 119.950 -0.083 0.000 2.987 128 F HA 0.427 4.954 4.527 0.000 0.000 0.302 128 F C -1.908 173.868 175.800 -0.039 0.000 1.221 128 F CA -2.616 55.338 58.000 -0.076 0.000 1.307 128 F CB 0.786 39.722 39.000 -0.107 0.000 1.108 128 F HN 0.020 nan 8.300 nan 0.000 0.521 129 P HA -0.312 nan 4.420 nan 0.000 0.222 129 P C 1.588 178.925 177.300 0.061 0.000 1.154 129 P CA 2.126 65.256 63.100 0.051 0.000 0.874 129 P CB 0.015 31.719 31.700 0.007 0.000 0.787 130 R N -1.398 119.144 120.500 0.071 0.000 2.057 130 R HA -0.000 4.340 4.340 0.000 0.000 0.229 130 R C 0.580 176.920 176.300 0.066 0.000 1.136 130 R CA 0.981 57.117 56.100 0.059 0.000 0.952 130 R CB -2.163 28.172 30.300 0.058 0.000 0.848 130 R HN -0.061 nan 8.270 nan 0.000 0.430 131 T N 2.801 117.408 114.554 0.088 0.000 2.656 131 T HA -0.049 4.301 4.350 0.000 0.000 0.258 131 T C -0.357 174.377 174.700 0.056 0.000 1.020 131 T CA 0.851 62.981 62.100 0.050 0.000 1.191 131 T CB 0.140 69.016 68.868 0.014 0.000 1.004 131 T HN 0.284 nan 8.240 nan 0.000 0.498 132 K N 4.887 125.307 120.400 0.034 0.000 2.253 132 K HA 0.430 4.750 4.320 0.000 0.000 0.277 132 K C 0.217 176.832 176.600 0.025 0.000 1.053 132 K CA -0.925 55.396 56.287 0.057 0.000 0.892 132 K CB 1.095 33.616 32.500 0.036 0.000 1.102 132 K HN 0.310 nan 8.250 nan 0.000 0.469 133 R N 1.103 121.637 120.500 0.057 0.000 2.892 133 R HA 0.356 4.696 4.340 0.000 0.000 0.265 133 R C -0.395 175.832 176.300 -0.123 0.000 1.025 133 R CA -0.879 55.129 56.100 -0.153 0.000 0.982 133 R CB 1.664 31.658 30.300 -0.509 0.000 1.185 133 R HN 0.430 nan 8.270 nan 0.000 0.484 134 T N 2.867 117.312 114.554 -0.181 0.000 2.739 134 T HA 0.349 4.699 4.350 0.000 0.000 0.298 134 T C -0.361 174.265 174.700 -0.124 0.000 0.929 134 T CA 0.013 62.079 62.100 -0.058 0.000 1.014 134 T CB -0.267 68.582 68.868 -0.033 0.000 0.914 134 T HN 0.193 nan 8.240 nan 0.000 0.509 135 Y N 1.149 121.460 120.300 0.018 0.000 2.565 135 Y HA 0.689 5.239 4.550 0.000 0.000 0.325 135 Y C 0.445 176.368 175.900 0.038 0.000 1.221 135 Y CA -1.364 56.753 58.100 0.028 0.000 1.316 135 Y CB 1.119 39.577 38.460 -0.003 0.000 1.404 135 Y HN 0.622 nan 8.280 nan 0.000 0.527 136 A N 0.839 123.812 122.820 0.256 0.000 2.437 136 A HA 0.644 4.964 4.320 0.000 0.000 0.293 136 A C -1.206 176.477 177.584 0.165 0.000 1.038 136 A CA -1.011 51.127 52.037 0.169 0.000 0.708 136 A CB 0.948 20.039 19.000 0.151 0.000 1.251 136 A HN 0.781 nan 8.150 nan 0.000 0.409 137 R N 2.076 122.633 120.500 0.094 0.000 2.216 137 R HA 0.557 4.897 4.340 0.000 0.000 0.332 137 R C -0.878 175.475 176.300 0.088 0.000 1.056 137 R CA -0.016 56.120 56.100 0.060 0.000 0.901 137 R CB 0.596 30.903 30.300 0.011 0.000 1.039 137 R HN 0.629 nan 8.270 nan 0.000 0.456 138 L N 2.381 123.689 121.223 0.141 0.000 2.319 138 L HA 0.436 4.776 4.340 0.000 0.000 0.267 138 L C 1.599 178.540 176.870 0.117 0.000 1.011 138 L CA -0.998 53.932 54.840 0.151 0.000 0.818 138 L CB 1.836 44.043 42.059 0.247 0.000 1.316 138 L HN 0.563 nan 8.230 nan 0.000 0.432 139 R N 0.450 121.000 120.500 0.082 0.000 2.139 139 R HA -0.201 4.139 4.340 0.000 0.000 0.243 139 R C 1.011 177.360 176.300 0.082 0.000 1.145 139 R CA 1.617 57.753 56.100 0.060 0.000 0.976 139 R CB 0.018 30.344 30.300 0.043 0.000 0.866 139 R HN 0.601 nan 8.270 nan 0.000 0.449 140 E N -0.876 119.409 120.200 0.142 0.000 2.481 140 E HA 0.127 4.477 4.350 0.000 0.000 0.195 140 E C 0.601 177.348 176.600 0.245 0.000 1.047 140 E CA 0.490 57.001 56.400 0.186 0.000 0.867 140 E CB 0.880 30.696 29.700 0.193 0.000 0.858 140 E HN 0.462 nan 8.360 nan 0.000 0.513 141 G N -1.083 107.824 108.800 0.178 0.000 2.356 141 G HA2 0.084 4.044 3.960 0.000 0.000 0.266 141 G HA3 0.084 4.044 3.960 0.000 0.000 0.266 141 G C -1.086 173.616 174.900 -0.331 0.000 1.312 141 G CA -0.657 44.348 45.100 -0.157 0.000 0.922 141 G HN -0.094 nan 8.290 nan 0.000 0.480 142 T N 0.985 115.060 114.554 -0.799 0.000 2.881 142 T HA 0.724 5.074 4.350 0.000 0.000 0.291 142 T C -1.206 173.084 174.700 -0.683 0.000 0.990 142 T CA -0.069 61.745 62.100 -0.476 0.000 0.976 142 T CB 0.815 69.503 68.868 -0.299 0.000 0.970 142 T HN 0.483 nan 8.240 nan 0.000 0.438 143 F N 0.404 120.466 119.950 0.186 0.000 2.691 143 F HA 0.838 5.365 4.527 0.000 0.000 0.334 143 F C 0.544 176.408 175.800 0.106 0.000 1.107 143 F CA -1.022 57.078 58.000 0.166 0.000 0.991 143 F CB 1.967 40.999 39.000 0.055 0.000 1.400 143 F HN 0.386 nan 8.300 nan 0.000 0.503 144 T N -0.790 113.862 114.554 0.163 0.000 2.896 144 T HA 0.659 5.009 4.350 0.000 0.000 0.297 144 T C -0.635 174.044 174.700 -0.036 0.000 1.108 144 T CA -0.585 61.463 62.100 -0.087 0.000 1.004 144 T CB 1.460 70.066 68.868 -0.437 0.000 1.159 144 T HN 0.943 nan 8.240 nan 0.000 0.499 145 G N 0.860 109.651 108.800 -0.015 0.000 2.390 145 G HA2 0.536 4.496 3.960 0.000 0.000 0.270 145 G HA3 0.536 4.496 3.960 0.000 0.000 0.270 145 G C 0.573 175.456 174.900 -0.028 0.000 1.211 145 G CA -0.055 45.048 45.100 0.005 0.000 0.842 145 G HN 0.920 nan 8.290 nan 0.000 0.519 146 G N 0.197 108.840 108.800 -0.261 0.000 2.570 146 G HA2 0.228 4.188 3.960 0.000 0.000 0.276 146 G HA3 0.228 4.188 3.960 0.000 0.000 0.276 146 G C 0.534 175.524 174.900 0.149 0.000 1.346 146 G CA -0.597 44.462 45.100 -0.068 0.000 1.034 146 G HN 0.523 nan 8.290 nan 0.000 0.512 147 N N -0.689 118.067 118.700 0.094 0.000 2.282 147 N HA 0.213 4.953 4.740 0.000 0.000 0.240 147 N C -0.419 175.146 175.510 0.090 0.000 1.182 147 N CA 0.072 53.178 53.050 0.094 0.000 0.874 147 N CB 0.680 39.189 38.487 0.038 0.000 1.126 147 N HN 0.215 nan 8.380 nan 0.000 0.516 148 L N 0.875 122.175 121.223 0.129 0.000 2.354 148 L HA 0.597 4.937 4.340 0.000 0.000 0.269 148 L C -1.029 175.937 176.870 0.159 0.000 1.005 148 L CA -0.954 53.941 54.840 0.092 0.000 0.819 148 L CB 2.462 44.551 42.059 0.050 0.000 1.311 148 L HN -0.169 nan 8.230 nan 0.000 0.423 149 L N 3.234 124.497 121.223 0.067 0.000 2.516 149 L HA 0.484 4.824 4.340 0.000 0.000 0.267 149 L C -1.472 175.371 176.870 -0.044 0.000 0.957 149 L CA -0.302 54.558 54.840 0.034 0.000 0.860 149 L CB 1.860 43.879 42.059 -0.067 0.000 1.265 149 L HN 0.401 nan 8.230 nan 0.000 0.403 150 L N 6.007 127.202 121.223 -0.046 0.000 2.257 150 L HA 0.633 4.973 4.340 0.000 0.000 0.290 150 L C -1.288 175.503 176.870 -0.132 0.000 1.044 150 L CA 0.131 54.926 54.840 -0.076 0.000 0.810 150 L CB 0.648 42.673 42.059 -0.057 0.000 1.193 150 L HN 0.567 nan 8.230 nan 0.000 0.425 151 L N 3.629 124.761 121.223 -0.151 0.000 2.354 151 L HA 0.468 4.808 4.340 0.000 0.000 0.269 151 L C -0.747 176.066 176.870 -0.095 0.000 1.005 151 L CA -0.861 53.858 54.840 -0.201 0.000 0.819 151 L CB 2.085 43.947 42.059 -0.328 0.000 1.311 151 L HN 0.470 nan 8.230 nan 0.000 0.423 152 D N 1.267 121.635 120.400 -0.053 0.000 2.485 152 D HA 0.115 4.755 4.640 0.000 0.000 0.221 152 D C 1.020 177.358 176.300 0.063 0.000 1.112 152 D CA -0.289 53.714 54.000 0.006 0.000 0.911 152 D CB 0.898 41.709 40.800 0.019 0.000 1.019 152 D HN 0.471 nan 8.370 nan 0.000 0.516 153 K N 1.785 122.217 120.400 0.053 0.000 2.049 153 K HA -0.323 3.997 4.320 0.000 0.000 0.219 153 K C 1.638 178.305 176.600 0.111 0.000 1.056 153 K CA 2.377 58.722 56.287 0.096 0.000 0.946 153 K CB -0.169 32.364 32.500 0.055 0.000 0.723 153 K HN 0.490 nan 8.250 nan 0.000 0.453 154 S N 0.934 116.673 115.700 0.065 0.000 2.374 154 S HA -0.186 4.284 4.470 0.000 0.000 0.227 154 S C 2.133 176.768 174.600 0.058 0.000 1.037 154 S CA 1.645 59.873 58.200 0.047 0.000 1.024 154 S CB -0.636 62.581 63.200 0.028 0.000 0.861 154 S HN 0.372 nan 8.310 nan 0.000 0.456 155 L N -0.834 120.438 121.223 0.081 0.000 2.109 155 L HA 0.097 4.437 4.340 0.000 0.000 0.207 155 L C 2.497 179.448 176.870 0.136 0.000 1.086 155 L CA 1.104 55.996 54.840 0.086 0.000 0.760 155 L CB -0.458 41.651 42.059 0.084 0.000 0.910 155 L HN 0.226 nan 8.230 nan 0.000 0.437 156 F N 0.964 120.906 119.950 -0.014 0.000 2.186 156 F HA -0.156 4.371 4.527 0.000 0.000 0.299 156 F C 2.718 178.508 175.800 -0.016 0.000 1.090 156 F CA 1.177 59.168 58.000 -0.016 0.000 1.307 156 F CB -0.396 38.593 39.000 -0.017 0.000 1.019 156 F HN -0.060 nan 8.300 nan 0.000 0.489 157 R N 1.276 121.790 120.500 0.024 0.000 2.234 157 R HA -0.319 4.021 4.340 0.000 0.000 0.262 157 R C 1.961 178.167 176.300 -0.157 0.000 1.150 157 R CA 2.735 58.796 56.100 -0.064 0.000 0.981 157 R CB -0.620 29.673 30.300 -0.012 0.000 0.899 157 R HN 0.476 nan 8.270 nan 0.000 0.458 158 K N -1.334 118.981 120.400 -0.141 0.000 2.459 158 K HA 0.112 4.432 4.320 0.000 0.000 0.193 158 K C 1.377 177.854 176.600 -0.205 0.000 1.030 158 K CA 0.982 57.185 56.287 -0.139 0.000 1.026 158 K CB 0.388 32.841 32.500 -0.078 0.000 0.809 158 K HN 0.223 nan 8.250 nan 0.000 0.504 159 A N 1.106 123.704 122.820 -0.371 0.000 2.252 159 A HA 0.249 4.569 4.320 0.000 0.000 0.213 159 A C 1.857 179.151 177.584 -0.483 0.000 1.188 159 A CA -0.276 51.518 52.037 -0.404 0.000 0.863 159 A CB -0.252 18.488 19.000 -0.434 0.000 0.893 159 A HN 0.216 nan 8.150 nan 0.000 0.495 160 L N -0.138 120.751 121.223 -0.556 0.000 2.081 160 L HA -0.164 4.176 4.340 0.000 0.000 0.212 160 L C -0.647 176.104 176.870 -0.199 0.000 1.080 160 L CA 1.557 56.165 54.840 -0.386 0.000 0.754 160 L CB -1.342 40.557 42.059 -0.267 0.000 0.893 160 L HN 0.233 nan 8.230 nan 0.000 0.433 161 P HA -0.149 nan 4.420 nan 0.000 0.218 161 P C 1.762 179.012 177.300 -0.083 0.000 1.149 161 P CA 1.237 64.278 63.100 -0.098 0.000 0.817 161 P CB 0.102 31.751 31.700 -0.084 0.000 0.785 162 L N -1.421 119.742 121.223 -0.100 0.000 2.095 162 L HA -0.016 4.324 4.340 0.000 0.000 0.204 162 L C 2.511 179.348 176.870 -0.055 0.000 1.080 162 L CA 1.275 56.074 54.840 -0.067 0.000 0.759 162 L CB -1.631 40.389 42.059 -0.065 0.000 0.914 162 L HN -0.089 nan 8.230 nan 0.000 0.439 163 A N 1.049 123.820 122.820 -0.083 0.000 1.884 163 A HA -0.277 4.043 4.320 0.000 0.000 0.219 163 A C 2.446 180.022 177.584 -0.012 0.000 1.197 163 A CA 2.148 54.171 52.037 -0.023 0.000 0.637 163 A CB -0.665 18.317 19.000 -0.031 0.000 0.827 163 A HN 0.364 nan 8.150 nan 0.000 0.450 164 R N -1.271 119.209 120.500 -0.033 0.000 2.083 164 R HA -0.160 4.180 4.340 0.000 0.000 0.237 164 R C 2.592 178.883 176.300 -0.016 0.000 1.137 164 R CA 1.635 57.722 56.100 -0.021 0.000 0.951 164 R CB -0.391 29.891 30.300 -0.029 0.000 0.851 164 R HN 0.596 nan 8.270 nan 0.000 0.434 165 R N 0.745 121.233 120.500 -0.021 0.000 2.082 165 R HA -0.138 4.202 4.340 0.000 0.000 0.234 165 R C 2.215 178.511 176.300 -0.007 0.000 1.136 165 R CA 1.815 57.906 56.100 -0.014 0.000 0.935 165 R CB -0.343 29.947 30.300 -0.017 0.000 0.842 165 R HN 0.063 nan 8.270 nan 0.000 0.430 166 V N 0.440 120.351 119.914 -0.006 0.000 2.392 166 V HA -0.218 3.902 4.120 0.000 0.000 0.249 166 V C 2.323 178.416 176.094 -0.001 0.000 1.059 166 V CA 1.577 63.876 62.300 -0.001 0.000 1.051 166 V CB -0.239 31.585 31.823 0.002 0.000 0.658 166 V HN 0.230 nan 8.190 nan 0.000 0.455 167 V N 0.184 120.098 119.914 -0.001 0.000 2.626 167 V HA -0.153 3.967 4.120 0.000 0.000 0.252 167 V C 2.540 178.633 176.094 -0.002 0.000 1.067 167 V CA 1.603 63.901 62.300 -0.002 0.000 1.081 167 V CB -0.793 31.031 31.823 0.001 0.000 0.686 167 V HN 0.566 nan 8.190 nan 0.000 0.468 168 A N -0.545 122.274 122.820 -0.002 0.000 2.168 168 A HA 0.059 4.379 4.320 0.000 0.000 0.215 168 A C 1.768 179.353 177.584 0.003 0.000 1.152 168 A CA 0.938 52.974 52.037 -0.000 0.000 0.716 168 A CB -0.294 18.705 19.000 -0.002 0.000 0.794 168 A HN 0.549 nan 8.150 nan 0.000 0.465 169 L N -0.314 120.912 121.223 0.004 0.000 2.872 169 L HA 0.127 4.467 4.340 0.000 0.000 0.245 169 L C 2.053 178.927 176.870 0.008 0.000 1.211 169 L CA -0.044 54.800 54.840 0.008 0.000 1.013 169 L CB -0.116 41.949 42.059 0.010 0.000 1.326 169 L HN 0.507 nan 8.230 nan 0.000 0.525 170 R N 1.334 121.837 120.500 0.004 0.000 2.148 170 R HA -0.147 4.193 4.340 0.000 0.000 0.227 170 R C 1.653 177.958 176.300 0.008 0.000 1.103 170 R CA 1.338 57.440 56.100 0.003 0.000 0.983 170 R CB -0.349 29.950 30.300 -0.002 0.000 0.874 170 R HN 0.409 nan 8.270 nan 0.000 0.451 171 K N 0.605 121.011 120.400 0.010 0.000 2.374 171 K HA 0.147 4.467 4.320 0.000 0.000 0.196 171 K C 0.109 176.718 176.600 0.016 0.000 1.023 171 K CA -0.125 56.170 56.287 0.013 0.000 1.103 171 K CB 0.480 32.987 32.500 0.012 0.000 0.848 171 K HN 0.042 nan 8.250 nan 0.000 0.528 172 R N 1.421 121.931 120.500 0.017 0.000 2.477 172 R HA 0.214 4.554 4.340 0.000 0.000 0.285 172 R C -2.431 173.886 176.300 0.027 0.000 1.415 172 R CA -1.959 54.154 56.100 0.021 0.000 1.446 172 R CB 1.157 31.468 30.300 0.019 0.000 1.110 172 R HN -0.019 nan 8.270 nan 0.000 0.590 173 P HA -0.260 nan 4.420 nan 0.000 0.214 173 P C 1.215 178.548 177.300 0.054 0.000 1.172 173 P CA 1.341 64.466 63.100 0.041 0.000 0.925 173 P CB 0.244 31.970 31.700 0.044 0.000 0.793 174 L N -1.274 119.984 121.223 0.058 0.000 1.990 174 L HA -0.272 4.068 4.340 0.000 0.000 0.213 174 L C 2.500 179.406 176.870 0.060 0.000 1.072 174 L CA 2.047 56.928 54.840 0.069 0.000 0.755 174 L CB -1.411 40.679 42.059 0.051 0.000 0.889 174 L HN -0.007 nan 8.230 nan 0.000 0.432 175 A N -0.239 122.606 122.820 0.042 0.000 1.908 175 A HA -0.251 4.069 4.320 0.000 0.000 0.218 175 A C 2.185 179.791 177.584 0.037 0.000 1.181 175 A CA 1.822 53.879 52.037 0.034 0.000 0.627 175 A CB -0.729 18.285 19.000 0.024 0.000 0.818 175 A HN 0.331 nan 8.150 nan 0.000 0.445 176 L N -0.429 120.816 121.223 0.037 0.000 2.093 176 L HA 0.012 4.352 4.340 0.000 0.000 0.208 176 L C 2.605 179.501 176.870 0.044 0.000 1.085 176 L CA 1.930 56.790 54.840 0.033 0.000 0.755 176 L CB -0.858 41.217 42.059 0.026 0.000 0.904 176 L HN 0.356 nan 8.230 nan 0.000 0.435 177 A N -1.230 121.629 122.820 0.064 0.000 2.168 177 A HA -0.141 4.179 4.320 0.000 0.000 0.215 177 A C 2.409 180.055 177.584 0.103 0.000 1.152 177 A CA 1.018 53.108 52.037 0.087 0.000 0.716 177 A CB -0.499 18.582 19.000 0.134 0.000 0.794 177 A HN 0.423 nan 8.150 nan 0.000 0.465 178 R N -0.566 119.983 120.500 0.083 0.000 2.066 178 R HA 0.033 4.373 4.340 0.000 0.000 0.232 178 R C 1.930 178.266 176.300 0.059 0.000 1.131 178 R CA 1.327 57.471 56.100 0.074 0.000 0.955 178 R CB -0.316 30.014 30.300 0.050 0.000 0.851 178 R HN 0.519 nan 8.270 nan 0.000 0.432 179 L N -0.058 121.191 121.223 0.044 0.000 2.017 179 L HA -0.179 4.161 4.340 0.000 0.000 0.208 179 L C 2.302 179.191 176.870 0.032 0.000 1.073 179 L CA 1.150 56.009 54.840 0.032 0.000 0.745 179 L CB -0.348 41.724 42.059 0.022 0.000 0.894 179 L HN 0.121 nan 8.230 nan 0.000 0.432 180 V N -0.537 119.398 119.914 0.034 0.000 2.307 180 V HA 0.011 4.131 4.120 0.000 0.000 0.245 180 V C 0.983 177.098 176.094 0.034 0.000 1.045 180 V CA 1.180 63.495 62.300 0.026 0.000 1.024 180 V CB -0.976 30.857 31.823 0.016 0.000 0.651 180 V HN 0.666 nan 8.190 nan 0.000 0.449 181 G N -2.666 106.172 108.800 0.063 0.000 2.770 181 G HA2 -0.178 3.782 3.960 0.000 0.000 0.686 181 G HA3 -0.178 3.782 3.960 0.000 0.000 0.686 181 G C -0.153 174.822 174.900 0.125 0.000 1.180 181 G CA -0.050 45.107 45.100 0.096 0.000 0.767 181 G HN 0.261 nan 8.290 nan 0.000 0.646 182 W N 2.578 123.884 121.300 0.010 0.000 2.333 182 W HA -0.213 4.447 4.660 0.000 0.000 0.316 182 W C 2.129 178.655 176.519 0.012 0.000 1.215 182 W CA 2.962 60.314 57.345 0.011 0.000 1.278 182 W CB -0.156 29.309 29.460 0.009 0.000 1.154 182 W HN 0.892 nan 8.180 nan 0.000 0.486 183 D N 0.796 121.182 120.400 -0.022 0.000 2.160 183 D HA -0.270 4.370 4.640 0.000 0.000 0.189 183 D C 2.058 178.228 176.300 -0.217 0.000 1.003 183 D CA 2.546 56.472 54.000 -0.123 0.000 0.846 183 D CB -1.175 39.635 40.800 0.017 0.000 0.949 183 D HN 0.186 nan 8.370 nan 0.000 0.446 184 V N 0.985 120.822 119.914 -0.129 0.000 2.287 184 V HA -0.254 3.866 4.120 0.000 0.000 0.248 184 V C 2.773 178.755 176.094 -0.187 0.000 1.053 184 V CA 1.767 63.997 62.300 -0.116 0.000 1.027 184 V CB -0.899 30.890 31.823 -0.056 0.000 0.646 184 V HN 0.182 nan 8.190 nan 0.000 0.447 185 L N -0.149 120.919 121.223 -0.258 0.000 1.978 185 L HA -0.235 4.105 4.340 0.000 0.000 0.218 185 L C 2.270 178.907 176.870 -0.389 0.000 1.075 185 L CA 2.111 56.763 54.840 -0.315 0.000 0.767 185 L CB -0.757 41.060 42.059 -0.404 0.000 0.890 185 L HN 0.210 nan 8.230 nan 0.000 0.434 186 L N -0.885 119.960 121.223 -0.630 0.000 2.012 186 L HA -0.275 4.065 4.340 0.000 0.000 0.210 186 L C 2.688 179.415 176.870 -0.238 0.000 1.073 186 L CA 1.767 56.325 54.840 -0.470 0.000 0.748 186 L CB -0.661 41.078 42.059 -0.533 0.000 0.891 186 L HN 0.332 nan 8.230 nan 0.000 0.431 187 K N 0.062 120.340 120.400 -0.204 0.000 2.032 187 K HA -0.258 4.062 4.320 0.000 0.000 0.218 187 K C 1.925 178.479 176.600 -0.077 0.000 1.054 187 K CA 2.189 58.411 56.287 -0.109 0.000 0.941 187 K CB -0.427 32.023 32.500 -0.084 0.000 0.720 187 K HN 0.239 nan 8.250 nan 0.000 0.449 188 L N -0.825 120.352 121.223 -0.076 0.000 2.179 188 L HA -0.006 4.334 4.340 0.000 0.000 0.208 188 L C 1.819 178.667 176.870 -0.036 0.000 1.096 188 L CA 1.389 56.208 54.840 -0.035 0.000 0.779 188 L CB -0.843 41.206 42.059 -0.017 0.000 0.922 188 L HN 0.046 nan 8.230 nan 0.000 0.443 189 L N -0.514 120.664 121.223 -0.074 0.000 2.349 189 L HA -0.110 4.230 4.340 0.000 0.000 0.220 189 L C 2.098 178.943 176.870 -0.043 0.000 1.130 189 L CA 0.989 55.793 54.840 -0.062 0.000 0.791 189 L CB -0.306 41.690 42.059 -0.106 0.000 0.918 189 L HN 0.399 nan 8.230 nan 0.000 0.444 190 L N -1.885 119.310 121.223 -0.047 0.000 2.609 190 L HA 0.282 4.622 4.340 0.000 0.000 0.230 190 L C 1.589 178.449 176.870 -0.017 0.000 1.087 190 L CA 0.602 55.424 54.840 -0.030 0.000 0.874 190 L CB 0.104 42.141 42.059 -0.036 0.000 1.114 190 L HN 0.340 nan 8.230 nan 0.000 0.488 191 G N 1.119 109.913 108.800 -0.011 0.000 2.175 191 G HA2 -0.343 3.617 3.960 0.000 0.000 0.244 191 G HA3 -0.343 3.617 3.960 0.000 0.000 0.244 191 G C 0.988 175.890 174.900 0.004 0.000 0.982 191 G CA 0.532 45.635 45.100 0.005 0.000 0.641 191 G HN 0.273 nan 8.290 nan 0.000 0.527 192 R N -0.184 120.310 120.500 -0.010 0.000 2.357 192 R HA 0.364 4.704 4.340 0.000 0.000 0.202 192 R C 1.020 177.315 176.300 -0.008 0.000 1.047 192 R CA 0.769 56.862 56.100 -0.011 0.000 1.034 192 R CB -0.284 30.003 30.300 -0.023 0.000 0.875 192 R HN 0.552 nan 8.270 nan 0.000 0.473 193 L N -0.262 120.959 121.223 -0.003 0.000 2.352 193 L HA 0.500 4.840 4.340 0.000 0.000 0.269 193 L C -0.455 176.428 176.870 0.022 0.000 1.034 193 L CA -0.321 54.520 54.840 0.001 0.000 0.806 193 L CB 1.805 43.859 42.059 -0.008 0.000 1.244 193 L HN 0.168 nan 8.230 nan 0.000 0.447 194 S N 2.454 118.165 115.700 0.019 0.000 2.648 194 S HA 0.380 4.850 4.470 0.000 0.000 0.305 194 S C 0.661 175.273 174.600 0.019 0.000 1.094 194 S CA -0.629 57.588 58.200 0.029 0.000 0.983 194 S CB 1.212 64.425 63.200 0.022 0.000 1.101 194 S HN 0.705 nan 8.310 nan 0.000 0.514 195 L N 2.004 123.236 121.223 0.015 0.000 2.042 195 L HA 0.087 4.427 4.340 0.000 0.000 0.210 195 L C 2.651 179.510 176.870 -0.019 0.000 1.076 195 L CA 2.658 57.485 54.840 -0.021 0.000 0.749 195 L CB -1.526 40.499 42.059 -0.057 0.000 0.893 195 L HN 0.987 nan 8.230 nan 0.000 0.432 196 A N -1.378 121.437 122.820 -0.008 0.000 2.015 196 A HA -0.167 4.153 4.320 0.000 0.000 0.219 196 A C 2.130 179.713 177.584 -0.002 0.000 1.163 196 A CA 1.420 53.453 52.037 -0.006 0.000 0.646 196 A CB -0.474 18.525 19.000 -0.002 0.000 0.806 196 A HN 0.597 nan 8.150 nan 0.000 0.448 197 E N -0.239 119.962 120.200 0.001 0.000 2.072 197 E HA -0.114 4.236 4.350 0.000 0.000 0.191 197 E C 2.006 178.606 176.600 0.001 0.000 0.985 197 E CA 1.266 57.666 56.400 0.001 0.000 0.801 197 E CB -0.268 29.433 29.700 0.001 0.000 0.750 197 E HN 0.417 nan 8.360 nan 0.000 0.452 198 V N 1.727 121.641 119.914 0.001 0.000 2.255 198 V HA -0.296 3.824 4.120 0.000 0.000 0.247 198 V C 2.103 178.200 176.094 0.005 0.000 1.051 198 V CA 2.086 64.388 62.300 0.003 0.000 1.018 198 V CB -0.606 31.219 31.823 0.003 0.000 0.641 198 V HN 0.239 nan 8.190 nan 0.000 0.445 199 E N 0.383 120.583 120.200 0.001 0.000 2.058 199 E HA -0.232 4.118 4.350 0.000 0.000 0.194 199 E C 2.300 178.904 176.600 0.007 0.000 0.997 199 E CA 1.424 57.826 56.400 0.003 0.000 0.801 199 E CB -0.406 29.292 29.700 -0.004 0.000 0.746 199 E HN 0.597 nan 8.360 nan 0.000 0.450 200 A N 1.219 124.042 122.820 0.005 0.000 1.972 200 A HA -0.189 4.131 4.320 0.000 0.000 0.219 200 A C 2.092 179.681 177.584 0.008 0.000 1.169 200 A CA 1.635 53.676 52.037 0.006 0.000 0.635 200 A CB -0.299 18.703 19.000 0.005 0.000 0.810 200 A HN 0.008 nan 8.150 nan 0.000 0.446 201 R N -0.095 120.409 120.500 0.008 0.000 2.100 201 R HA 0.211 4.551 4.340 0.000 0.000 0.220 201 R C 2.092 178.399 176.300 0.012 0.000 1.091 201 R CA 1.569 57.674 56.100 0.009 0.000 0.986 201 R CB -0.899 29.405 30.300 0.007 0.000 0.888 201 R HN 0.309 nan 8.270 nan 0.000 0.444 202 A N 0.649 123.477 122.820 0.013 0.000 1.883 202 A HA -0.253 4.067 4.320 0.000 0.000 0.217 202 A C 2.146 179.743 177.584 0.022 0.000 1.186 202 A CA 1.756 53.803 52.037 0.017 0.000 0.624 202 A CB -0.743 18.268 19.000 0.019 0.000 0.822 202 A HN 0.591 nan 8.150 nan 0.000 0.444 203 Q N -0.744 119.068 119.800 0.020 0.000 2.084 203 Q HA -0.254 4.086 4.340 0.000 0.000 0.202 203 Q C 2.245 178.255 176.000 0.016 0.000 0.978 203 Q CA 1.862 57.678 55.803 0.022 0.000 0.844 203 Q CB -0.136 28.613 28.738 0.018 0.000 0.898 203 Q HN 0.568 nan 8.270 nan 0.000 0.426 204 R N 0.594 121.101 120.500 0.013 0.000 2.094 204 R HA -0.163 4.177 4.340 0.000 0.000 0.239 204 R C 2.016 178.321 176.300 0.008 0.000 1.137 204 R CA 2.126 58.231 56.100 0.010 0.000 0.943 204 R CB -0.570 29.736 30.300 0.010 0.000 0.850 204 R HN 0.430 nan 8.270 nan 0.000 0.433 205 I N 0.046 120.622 120.570 0.010 0.000 2.113 205 I HA -0.273 3.898 4.170 0.000 0.000 0.238 205 I C 2.060 178.180 176.117 0.003 0.000 1.070 205 I CA 1.385 62.690 61.300 0.008 0.000 1.332 205 I CB -0.302 37.704 38.000 0.011 0.000 1.044 205 I HN 0.180 nan 8.210 nan 0.000 0.402 206 L N 0.184 121.414 121.223 0.012 0.000 2.313 206 L HA 0.086 4.426 4.340 0.000 0.000 0.214 206 L C 1.916 178.784 176.870 -0.003 0.000 1.119 206 L CA 0.847 55.693 54.840 0.008 0.000 0.809 206 L CB -0.718 41.371 42.059 0.050 0.000 0.933 206 L HN 0.589 nan 8.230 nan 0.000 0.449 207 G N 0.337 109.139 108.800 0.005 0.000 2.234 207 G HA2 -0.286 3.675 3.960 0.000 0.000 0.260 207 G HA3 -0.286 3.675 3.960 0.000 0.000 0.260 207 G C 0.419 175.325 174.900 0.011 0.000 0.987 207 G CA 0.354 45.455 45.100 0.000 0.000 0.625 207 G HN 0.290 nan 8.290 nan 0.000 0.532 208 V N -2.106 117.826 119.914 0.030 0.000 2.975 208 V HA 0.826 4.946 4.120 0.000 0.000 0.318 208 V C 0.385 176.510 176.094 0.052 0.000 1.077 208 V CA -0.822 61.509 62.300 0.052 0.000 1.000 208 V CB 1.943 33.828 31.823 0.102 0.000 1.066 208 V HN 0.382 nan 8.190 nan 0.000 0.452 209 E N 1.229 121.457 120.200 0.046 0.000 2.324 209 E HA 0.543 4.893 4.350 0.000 0.000 0.271 209 E C -0.287 176.335 176.600 0.037 0.000 1.028 209 E CA -0.054 56.365 56.400 0.032 0.000 0.890 209 E CB 0.905 30.617 29.700 0.020 0.000 1.004 209 E HN 1.150 nan 8.360 nan 0.000 0.431 210 A N 5.645 128.482 122.820 0.029 0.000 2.359 210 A HA 0.599 4.919 4.320 0.000 0.000 0.303 210 A C -0.798 176.795 177.584 0.016 0.000 1.066 210 A CA -0.700 51.353 52.037 0.026 0.000 0.730 210 A CB 1.128 20.149 19.000 0.037 0.000 1.211 210 A HN 0.702 nan 8.150 nan 0.000 0.439 211 R N 0.728 121.235 120.500 0.010 0.000 2.808 211 R HA 0.770 5.110 4.340 0.000 0.000 0.272 211 R C -0.525 175.780 176.300 0.007 0.000 0.995 211 R CA -0.687 55.413 56.100 0.000 0.000 0.917 211 R CB 2.538 32.829 30.300 -0.015 0.000 1.217 211 R HN 0.852 nan 8.270 nan 0.000 0.471 212 A N 1.505 124.313 122.820 -0.020 0.000 2.306 212 A HA 0.654 4.974 4.320 0.000 0.000 0.330 212 A C -1.297 176.235 177.584 -0.086 0.000 1.146 212 A CA -0.522 51.484 52.037 -0.051 0.000 0.827 212 A CB 1.031 19.968 19.000 -0.106 0.000 1.178 212 A HN 0.478 nan 8.150 nan 0.000 0.490 213 L N 2.564 123.726 121.223 -0.103 0.000 2.342 213 L HA 0.481 4.821 4.340 0.000 0.000 0.276 213 L C -0.745 176.113 176.870 -0.020 0.000 0.997 213 L CA -0.284 54.519 54.840 -0.062 0.000 0.838 213 L CB 1.570 43.590 42.059 -0.065 0.000 1.224 213 L HN 0.412 nan 8.230 nan 0.000 0.416 214 V N 4.346 124.264 119.914 0.006 0.000 2.434 214 V HA 0.160 4.280 4.120 0.000 0.000 0.281 214 V C 0.408 176.665 176.094 0.271 0.000 1.005 214 V CA 0.347 62.684 62.300 0.060 0.000 1.089 214 V CB 0.125 31.999 31.823 0.085 0.000 0.978 214 V HN 0.842 nan 8.190 nan 0.000 0.474 215 T N 8.791 123.486 114.554 0.236 0.000 2.842 215 T HA 0.301 4.651 4.350 0.000 0.000 0.308 215 T C -1.753 172.983 174.700 0.061 0.000 1.041 215 T CA -1.085 61.205 62.100 0.315 0.000 0.964 215 T CB 1.743 70.824 68.868 0.355 0.000 0.972 215 T HN 0.441 nan 8.240 nan 0.000 0.460 216 P HA -0.071 nan 4.420 nan 0.000 0.223 216 P C -0.322 176.776 177.300 -0.337 0.000 1.144 216 P CA 0.822 63.729 63.100 -0.321 0.000 0.783 216 P CB -0.147 31.197 31.700 -0.593 0.000 0.771 217 Y N 0.309 120.512 120.300 -0.162 0.000 2.535 217 Y HA 0.206 4.756 4.550 0.000 0.000 0.349 217 Y C -1.101 174.802 175.900 0.005 0.000 0.992 217 Y CA -2.903 55.163 58.100 -0.057 0.000 1.248 217 Y CB 0.034 38.467 38.460 -0.046 0.000 1.124 217 Y HN 0.052 nan 8.280 nan 0.000 0.520 218 P HA -0.166 nan 4.420 nan 0.000 0.230 218 P C 0.698 178.024 177.300 0.043 0.000 1.158 218 P CA 1.093 64.253 63.100 0.099 0.000 0.769 218 P CB 0.415 32.206 31.700 0.151 0.000 0.807 219 E N 0.058 120.356 120.200 0.165 0.000 2.472 219 E HA -0.060 4.290 4.350 0.000 0.000 0.200 219 E C 1.740 178.381 176.600 0.068 0.000 1.046 219 E CA 0.375 56.856 56.400 0.135 0.000 0.871 219 E CB -1.207 28.652 29.700 0.265 0.000 0.806 219 E HN 0.121 nan 8.360 nan 0.000 0.533 220 V N 0.750 120.703 119.914 0.065 0.000 2.970 220 V HA 0.029 4.149 4.120 0.000 0.000 0.260 220 V C 1.657 177.748 176.094 -0.005 0.000 1.100 220 V CA 1.734 64.059 62.300 0.040 0.000 1.122 220 V CB 0.123 31.980 31.823 0.058 0.000 0.721 220 V HN 0.499 nan 8.190 nan 0.000 0.483 221 G N -1.595 107.174 108.800 -0.053 0.000 2.797 221 G HA2 0.115 4.075 3.960 0.000 0.000 0.209 221 G HA3 0.115 4.075 3.960 0.000 0.000 0.209 221 G C 0.221 175.031 174.900 -0.149 0.000 1.080 221 G CA 0.218 45.269 45.100 -0.083 0.000 0.897 221 G HN 0.223 nan 8.290 nan 0.000 0.641 222 V N 4.397 124.152 119.914 -0.266 0.000 2.364 222 V HA 0.192 4.312 4.120 0.000 0.000 0.252 222 V C 0.005 175.966 176.094 -0.222 0.000 1.075 222 V CA -0.649 61.409 62.300 -0.405 0.000 1.033 222 V CB -0.155 31.042 31.823 -1.044 0.000 1.116 222 V HN 0.485 nan 8.190 nan 0.000 0.488 223 D N 4.553 124.873 120.400 -0.133 0.000 2.506 223 D HA 0.411 5.051 4.640 0.000 0.000 0.272 223 D C -0.421 175.850 176.300 -0.050 0.000 1.214 223 D CA -0.553 53.407 54.000 -0.065 0.000 1.067 223 D CB 2.129 42.911 40.800 -0.030 0.000 1.117 223 D HN 0.215 nan 8.370 nan 0.000 0.578 224 V N 0.700 120.604 119.914 -0.017 0.000 2.417 224 V HA 0.180 4.300 4.120 0.000 0.000 0.291 224 V C 0.061 176.230 176.094 0.125 0.000 1.024 224 V CA -0.506 61.810 62.300 0.026 0.000 0.861 224 V CB 1.533 33.358 31.823 0.004 0.000 0.985 224 V HN 0.552 nan 8.190 nan 0.000 0.436 225 D N 3.294 123.707 120.400 0.022 0.000 2.479 225 D HA 0.266 4.906 4.640 0.000 0.000 0.221 225 D C 0.665 176.599 176.300 -0.609 0.000 1.104 225 D CA 0.235 54.221 54.000 -0.024 0.000 0.849 225 D CB 1.331 42.096 40.800 -0.059 0.000 1.072 225 D HN 0.488 nan 8.370 nan 0.000 0.502 226 R N -0.310 119.738 120.500 -0.753 0.000 2.762 226 R HA 0.184 4.524 4.340 0.000 0.000 0.271 226 R C 0.253 176.224 176.300 -0.548 0.000 1.038 226 R CA -0.631 54.759 56.100 -1.184 0.000 0.906 226 R CB 1.152 31.046 30.300 -0.676 0.000 1.259 226 R HN -0.325 nan 8.270 nan 0.000 0.457 227 E N 1.291 121.312 120.200 -0.298 0.000 2.065 227 E HA -0.253 4.097 4.350 0.000 0.000 0.201 227 E C 1.239 177.875 176.600 0.060 0.000 1.016 227 E CA 1.809 58.244 56.400 0.059 0.000 0.818 227 E CB 0.073 29.858 29.700 0.143 0.000 0.749 227 E HN 0.423 nan 8.360 nan 0.000 0.453 228 E N 0.455 120.658 120.200 0.005 0.000 2.147 228 E HA -0.238 4.112 4.350 0.000 0.000 0.199 228 E C 1.656 178.300 176.600 0.072 0.000 1.005 228 E CA 1.314 57.736 56.400 0.035 0.000 0.810 228 E CB -0.202 29.502 29.700 0.007 0.000 0.736 228 E HN 0.379 nan 8.360 nan 0.000 0.460 229 D N 0.752 121.183 120.400 0.052 0.000 2.087 229 D HA -0.162 4.478 4.640 0.000 0.000 0.192 229 D C 2.231 178.673 176.300 0.237 0.000 0.993 229 D CA 0.815 54.882 54.000 0.112 0.000 0.828 229 D CB -0.446 40.383 40.800 0.049 0.000 0.968 229 D HN 0.192 nan 8.370 nan 0.000 0.448 230 L N 0.799 122.176 121.223 0.257 0.000 2.197 230 L HA -0.149 4.191 4.340 0.000 0.000 0.215 230 L C 1.231 178.268 176.870 0.279 0.000 1.095 230 L CA 0.545 55.617 54.840 0.386 0.000 0.764 230 L CB -0.509 41.722 42.059 0.287 0.000 0.897 230 L HN -0.111 nan 8.230 nan 0.000 0.436 231 V N 0.000 120.030 119.914 0.193 0.000 2.409 231 V HA 0.000 4.120 4.120 0.000 0.000 0.244 231 V CA 0.000 62.371 62.300 0.119 0.000 1.235 231 V CB 0.000 31.878 31.823 0.092 0.000 1.184 231 V HN 0.000 nan 8.190 nan 0.000 0.556