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 1dhs_1_A DATA FIRST_RESID 9 DATA SEQUENCE APAGALAAVL KHSSTLPPES TQVRGYDFNR GVNYRALLEA FGTTGFQATN DATA SEQUENCE FGRAVQQVNA MIEKKLEXXX XXXXXXXXXX XXXXPLTSCT IFLGYTSNLI DATA SEQUENCE SSGIRETIRY LVQHNMVDVL VTTAGGVEED LIKCLAPTYL GEFSLRGKEL DATA SEQUENCE RENGINRIGN LLVPNENYCK FEDWLMPILD QMVMEQNTEG VKWTPSKMIA DATA SEQUENCE RLGKEINNPE SVYYWAQKNH IPVFSPALTD GSLGDMIFFH SYKNPGLVLD DATA SEQUENCE IVEDLRLINT QAIFAKCTGM IILGGGVVKH HIANANLMRN GADYAVYINT DATA SEQUENCE AQEFDGSDSG ARPDEAVSWG KIRVDAQPVK VYADASLVFP LLVAETFAQK DATA SEQUENCE MDAFMHEKNE D 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 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.585 177.584 0.002 0.000 1.274 9 A CA 0.000 52.038 52.037 0.001 0.000 0.836 9 A CB 0.000 19.000 19.000 0.001 0.000 0.831 10 P HA 0.343 nan 4.420 nan 0.000 0.261 10 P C 1.193 178.494 177.300 0.002 0.000 1.183 10 P CA 0.644 63.745 63.100 0.001 0.000 0.761 10 P CB 0.975 32.675 31.700 0.000 0.000 0.785 11 A N 4.264 127.087 122.820 0.004 0.000 1.892 11 A HA -0.140 4.181 4.320 0.002 0.000 0.218 11 A C 2.314 179.902 177.584 0.005 0.000 1.188 11 A CA 2.115 54.156 52.037 0.006 0.000 0.631 11 A CB -1.606 17.399 19.000 0.007 0.000 0.822 11 A HN 0.628 nan 8.150 nan 0.000 0.447 12 G N -0.867 107.935 108.800 0.004 0.000 2.432 12 G HA2 0.017 3.978 3.960 0.002 0.000 0.219 12 G HA3 0.017 3.978 3.960 0.002 0.000 0.219 12 G C 1.675 176.575 174.900 0.000 0.000 1.135 12 G CA 1.475 46.577 45.100 0.003 0.000 0.767 12 G HN 0.828 nan 8.290 nan 0.000 0.550 13 A N 0.484 123.303 122.820 -0.001 0.000 1.897 13 A HA 0.178 4.499 4.320 0.002 0.000 0.215 13 A C 2.422 180.002 177.584 -0.007 0.000 1.181 13 A CA 1.103 53.138 52.037 -0.004 0.000 0.620 13 A CB -0.364 18.633 19.000 -0.004 0.000 0.821 13 A HN 0.334 nan 8.150 nan 0.000 0.443 14 L N -0.551 120.669 121.223 -0.006 0.000 1.994 14 L HA -0.207 4.134 4.340 0.002 0.000 0.208 14 L C 3.113 179.974 176.870 -0.015 0.000 1.071 14 L CA 1.248 56.082 54.840 -0.010 0.000 0.745 14 L CB -0.585 41.473 42.059 -0.002 0.000 0.892 14 L HN 0.415 nan 8.230 nan 0.000 0.431 15 A N -0.102 122.715 122.820 -0.005 0.000 1.940 15 A HA -0.209 4.112 4.320 0.002 0.000 0.219 15 A C 2.492 180.070 177.584 -0.011 0.000 1.176 15 A CA 1.912 53.949 52.037 -0.001 0.000 0.631 15 A CB -0.761 18.246 19.000 0.011 0.000 0.814 15 A HN 0.433 nan 8.150 nan 0.000 0.446 16 A N -0.896 121.918 122.820 -0.010 0.000 1.930 16 A HA 0.091 4.412 4.320 0.002 0.000 0.217 16 A C 2.141 179.712 177.584 -0.022 0.000 1.175 16 A CA 1.762 53.792 52.037 -0.012 0.000 0.627 16 A CB -0.567 18.429 19.000 -0.007 0.000 0.815 16 A HN 0.416 nan 8.150 nan 0.000 0.443 17 V N -0.656 119.241 119.914 -0.028 0.000 2.725 17 V HA 0.034 4.155 4.120 0.002 0.000 0.247 17 V C 1.582 177.640 176.094 -0.061 0.000 1.058 17 V CA 0.974 63.253 62.300 -0.035 0.000 1.080 17 V CB -0.402 31.405 31.823 -0.027 0.000 0.713 17 V HN 0.484 nan 8.190 nan 0.000 0.465 18 L N 0.879 122.054 121.223 -0.081 0.000 2.912 18 L HA 0.251 4.592 4.340 0.002 0.000 0.240 18 L C 0.751 177.473 176.870 -0.246 0.000 1.262 18 L CA -0.107 54.641 54.840 -0.153 0.000 1.058 18 L CB -0.272 41.707 42.059 -0.133 0.000 1.383 18 L HN 0.151 nan 8.230 nan 0.000 0.512 19 K N 0.951 121.264 120.400 -0.145 0.000 2.472 19 K HA 0.016 4.337 4.320 0.002 0.000 0.280 19 K C 0.055 176.557 176.600 -0.163 0.000 1.028 19 K CA -0.059 56.166 56.287 -0.103 0.000 1.045 19 K CB 0.406 32.885 32.500 -0.035 0.000 0.902 19 K HN 0.151 nan 8.250 nan 0.000 0.478 20 H N 1.340 120.413 119.070 0.005 0.000 2.607 20 H HA 0.164 4.722 4.556 0.002 0.000 0.367 20 H C -0.083 175.248 175.328 0.005 0.000 1.181 20 H CA 0.211 56.262 56.048 0.005 0.000 1.402 20 H CB 1.482 31.246 29.762 0.004 0.000 1.474 20 H HN 0.792 nan 8.280 nan 0.000 0.596 21 S N 0.555 116.331 115.700 0.126 0.000 2.569 21 S HA 0.357 4.828 4.470 0.002 0.000 0.280 21 S C -0.149 174.492 174.600 0.069 0.000 1.111 21 S CA -0.963 57.281 58.200 0.073 0.000 0.887 21 S CB 2.497 65.721 63.200 0.040 0.000 1.095 21 S HN 0.562 nan 8.310 nan 0.000 0.476 22 S N 0.976 116.704 115.700 0.047 0.000 2.661 22 S HA 0.670 5.141 4.470 0.002 0.000 0.265 22 S C 0.453 175.070 174.600 0.029 0.000 1.225 22 S CA -0.058 58.162 58.200 0.034 0.000 0.986 22 S CB 0.223 63.438 63.200 0.024 0.000 1.008 22 S HN 1.112 nan 8.310 nan 0.000 0.565 23 T N 1.127 115.694 114.554 0.022 0.000 2.882 23 T HA 0.504 4.855 4.350 0.002 0.000 0.287 23 T C -0.034 174.675 174.700 0.016 0.000 1.014 23 T CA -0.750 61.361 62.100 0.019 0.000 1.049 23 T CB 0.358 69.235 68.868 0.015 0.000 1.001 23 T HN 0.328 nan 8.240 nan 0.000 0.525 24 L N 2.078 123.310 121.223 0.015 0.000 2.453 24 L HA 0.423 4.764 4.340 0.002 0.000 0.261 24 L C -1.907 174.970 176.870 0.012 0.000 1.179 24 L CA -1.834 53.014 54.840 0.014 0.000 0.813 24 L CB -0.393 41.674 42.059 0.014 0.000 1.110 24 L HN 0.595 nan 8.230 nan 0.000 0.466 25 P HA 0.067 nan 4.420 nan 0.000 0.268 25 P C -2.069 175.236 177.300 0.009 0.000 1.208 25 P CA -0.689 62.417 63.100 0.010 0.000 0.777 25 P CB -0.004 31.702 31.700 0.011 0.000 0.875 26 P HA -0.206 nan 4.420 nan 0.000 0.216 26 P C 1.190 178.494 177.300 0.006 0.000 1.150 26 P CA 1.287 64.391 63.100 0.006 0.000 0.843 26 P CB 0.042 31.745 31.700 0.005 0.000 0.787 27 E N -0.098 120.107 120.200 0.008 0.000 2.510 27 E HA -0.053 4.298 4.350 0.002 0.000 0.202 27 E C -0.091 176.515 176.600 0.010 0.000 1.072 27 E CA 0.253 56.659 56.400 0.009 0.000 0.883 27 E CB -0.904 28.802 29.700 0.010 0.000 0.818 27 E HN 0.048 nan 8.360 nan 0.000 0.548 28 S N 0.821 116.527 115.700 0.009 0.000 2.498 28 S HA 0.062 4.533 4.470 0.002 0.000 0.281 28 S C -0.173 174.432 174.600 0.008 0.000 1.265 28 S CA -0.036 58.170 58.200 0.010 0.000 1.071 28 S CB 0.999 64.205 63.200 0.010 0.000 0.894 28 S HN 0.140 nan 8.310 nan 0.000 0.491 29 T N 4.848 119.407 114.554 0.009 0.000 2.817 29 T HA 0.196 4.547 4.350 0.002 0.000 0.293 29 T C 0.286 174.987 174.700 0.002 0.000 0.964 29 T CA -0.409 61.695 62.100 0.006 0.000 1.085 29 T CB 0.550 69.424 68.868 0.011 0.000 0.921 29 T HN 0.542 nan 8.240 nan 0.000 0.502 30 Q N 1.659 121.458 119.800 -0.002 0.000 2.293 30 Q HA 0.367 4.708 4.340 0.002 0.000 0.251 30 Q C -0.351 175.641 176.000 -0.012 0.000 0.930 30 Q CA -0.674 55.125 55.803 -0.007 0.000 0.893 30 Q CB 1.191 29.924 28.738 -0.008 0.000 1.215 30 Q HN 0.402 nan 8.270 nan 0.000 0.425 31 V N 3.387 123.289 119.914 -0.021 0.000 2.470 31 V HA 0.216 4.337 4.120 0.002 0.000 0.276 31 V C 0.124 176.203 176.094 -0.025 0.000 1.040 31 V CA 0.302 62.581 62.300 -0.035 0.000 1.008 31 V CB 0.315 32.103 31.823 -0.058 0.000 0.990 31 V HN 0.650 nan 8.190 nan 0.000 0.477 32 R N 3.170 123.658 120.500 -0.019 0.000 2.522 32 R HA 0.539 4.880 4.340 0.002 0.000 0.273 32 R C -0.189 176.107 176.300 -0.007 0.000 1.133 32 R CA -0.326 55.763 56.100 -0.018 0.000 0.969 32 R CB 1.782 32.068 30.300 -0.023 0.000 1.235 32 R HN 0.840 nan 8.270 nan 0.000 0.433 33 G N 1.747 110.544 108.800 -0.005 0.000 2.488 33 G HA2 0.199 4.160 3.960 0.002 0.000 0.318 33 G HA3 0.199 4.160 3.960 0.002 0.000 0.318 33 G C -1.243 173.642 174.900 -0.024 0.000 1.188 33 G CA -0.435 44.676 45.100 0.018 0.000 0.944 33 G HN 0.569 nan 8.290 nan 0.000 0.495 34 Y N 0.361 120.557 120.300 -0.174 0.000 2.712 34 Y HA 0.172 4.723 4.550 0.002 0.000 0.333 34 Y C 0.190 175.903 175.900 -0.312 0.000 1.225 34 Y CA 0.058 57.971 58.100 -0.312 0.000 1.499 34 Y CB 0.969 39.116 38.460 -0.523 0.000 1.288 34 Y HN 0.406 nan 8.280 nan 0.000 0.575 35 D N 5.149 124.912 120.400 -1.061 0.000 2.443 35 D HA 0.098 4.739 4.640 0.002 0.000 0.221 35 D C -0.048 175.716 176.300 -0.892 0.000 1.097 35 D CA -0.225 53.353 54.000 -0.703 0.000 0.865 35 D CB -0.116 40.411 40.800 -0.456 0.000 1.034 35 D HN 0.487 nan 8.370 nan 0.000 0.511 36 F N 1.982 121.742 119.950 -0.317 0.000 2.641 36 F HA -0.035 4.493 4.527 0.002 0.000 0.298 36 F C 1.964 177.695 175.800 -0.114 0.000 1.146 36 F CA 0.310 58.241 58.000 -0.114 0.000 1.464 36 F CB -0.180 38.835 39.000 0.024 0.000 1.101 36 F HN 0.425 nan 8.300 nan 0.000 0.585 37 N N 0.321 118.997 118.700 -0.040 0.000 2.453 37 N HA -0.103 4.638 4.740 0.002 0.000 0.183 37 N C 1.616 177.092 175.510 -0.058 0.000 1.041 37 N CA 0.665 53.695 53.050 -0.032 0.000 0.900 37 N CB -0.168 38.285 38.487 -0.057 0.000 0.961 37 N HN 0.360 nan 8.380 nan 0.000 0.443 38 R N 0.148 120.568 120.500 -0.134 0.000 2.275 38 R HA 0.142 4.483 4.340 0.002 0.000 0.199 38 R C 1.188 177.487 176.300 -0.003 0.000 0.989 38 R CA 0.459 56.497 56.100 -0.104 0.000 1.016 38 R CB 0.153 30.330 30.300 -0.205 0.000 0.918 38 R HN 0.134 nan 8.270 nan 0.000 0.473 39 G N 0.052 108.889 108.800 0.061 0.000 2.512 39 G HA2 -0.238 3.723 3.960 0.002 0.000 0.210 39 G HA3 -0.238 3.723 3.960 0.002 0.000 0.210 39 G C -0.805 174.208 174.900 0.188 0.000 1.295 39 G CA -0.626 44.539 45.100 0.110 0.000 0.934 39 G HN -0.014 nan 8.290 nan 0.000 0.554 40 V N 2.060 122.014 119.914 0.065 0.000 2.240 40 V HA 0.438 4.560 4.120 0.002 0.000 0.265 40 V C 0.212 176.124 176.094 -0.304 0.000 1.073 40 V CA -0.452 61.781 62.300 -0.113 0.000 0.857 40 V CB 0.949 32.619 31.823 -0.254 0.000 1.114 40 V HN 0.740 nan 8.190 nan 0.000 0.469 41 N N 3.383 121.951 118.700 -0.222 0.000 2.589 41 N HA 0.211 4.952 4.740 0.002 0.000 0.232 41 N C 0.642 175.949 175.510 -0.338 0.000 1.015 41 N CA -0.299 52.648 53.050 -0.172 0.000 0.931 41 N CB 0.576 39.057 38.487 -0.010 0.000 1.150 41 N HN 0.442 nan 8.380 nan 0.000 0.512 42 Y N 2.253 122.457 120.300 -0.159 0.000 2.114 42 Y HA -0.198 4.353 4.550 0.002 0.000 0.282 42 Y C 2.385 178.166 175.900 -0.198 0.000 1.165 42 Y CA 1.524 59.509 58.100 -0.190 0.000 1.148 42 Y CB -0.131 38.273 38.460 -0.094 0.000 0.972 42 Y HN 0.467 nan 8.280 nan 0.000 0.504 43 R N 0.459 120.982 120.500 0.037 0.000 2.073 43 R HA -0.139 4.202 4.340 0.002 0.000 0.234 43 R C 2.343 178.601 176.300 -0.070 0.000 1.134 43 R CA 1.542 57.642 56.100 0.000 0.000 0.952 43 R CB -0.881 29.427 30.300 0.014 0.000 0.850 43 R HN 0.291 nan 8.270 nan 0.000 0.433 44 A N 0.290 123.045 122.820 -0.108 0.000 1.930 44 A HA -0.108 4.213 4.320 0.002 0.000 0.217 44 A C 2.046 179.456 177.584 -0.289 0.000 1.175 44 A CA 1.419 53.398 52.037 -0.097 0.000 0.627 44 A CB -0.685 18.341 19.000 0.045 0.000 0.815 44 A HN 0.382 nan 8.150 nan 0.000 0.443 45 L N -0.348 120.449 121.223 -0.710 0.000 2.046 45 L HA -0.099 4.242 4.340 0.002 0.000 0.208 45 L C 2.185 178.616 176.870 -0.731 0.000 1.077 45 L CA 1.737 55.913 54.840 -1.107 0.000 0.747 45 L CB -0.419 40.939 42.059 -1.168 0.000 0.896 45 L HN 0.377 nan 8.230 nan 0.000 0.432 46 L N -0.883 120.097 121.223 -0.405 0.000 2.072 46 L HA -0.138 4.203 4.340 0.002 0.000 0.205 46 L C 2.486 179.361 176.870 0.008 0.000 1.079 46 L CA 1.096 55.834 54.840 -0.170 0.000 0.752 46 L CB -0.459 41.665 42.059 0.108 0.000 0.906 46 L HN 0.235 nan 8.230 nan 0.000 0.436 47 E N 0.203 120.390 120.200 -0.022 0.000 2.106 47 E HA -0.168 4.183 4.350 0.002 0.000 0.192 47 E C 2.239 178.860 176.600 0.035 0.000 0.984 47 E CA 1.130 57.553 56.400 0.039 0.000 0.806 47 E CB -0.183 29.526 29.700 0.014 0.000 0.750 47 E HN 0.428 nan 8.360 nan 0.000 0.458 48 A N 0.111 122.894 122.820 -0.060 0.000 2.076 48 A HA -0.181 4.140 4.320 0.002 0.000 0.220 48 A C 1.618 179.231 177.584 0.049 0.000 1.160 48 A CA 0.903 52.924 52.037 -0.027 0.000 0.653 48 A CB -0.699 18.279 19.000 -0.037 0.000 0.801 48 A HN 0.207 nan 8.150 nan 0.000 0.455 49 F N 0.478 120.485 119.950 0.096 0.000 2.161 49 F HA -0.094 4.434 4.527 0.002 0.000 0.300 49 F C 2.574 178.444 175.800 0.116 0.000 1.089 49 F CA 0.669 58.745 58.000 0.125 0.000 1.282 49 F CB -1.227 37.909 39.000 0.227 0.000 1.010 49 F HN 0.289 nan 8.300 nan 0.000 0.485 50 G N -1.088 107.889 108.800 0.295 0.000 2.475 50 G HA2 -0.265 3.696 3.960 0.002 0.000 0.220 50 G HA3 -0.265 3.696 3.960 0.002 0.000 0.220 50 G C 1.428 176.396 174.900 0.113 0.000 1.125 50 G CA 1.593 46.799 45.100 0.177 0.000 0.755 50 G HN 0.432 nan 8.290 nan 0.000 0.565 51 T N -3.441 111.170 114.554 0.095 0.000 3.134 51 T HA 0.227 4.579 4.350 0.002 0.000 0.260 51 T C 1.791 176.507 174.700 0.026 0.000 1.027 51 T CA 0.801 62.927 62.100 0.044 0.000 0.913 51 T CB 0.474 69.358 68.868 0.026 0.000 1.046 51 T HN 0.026 nan 8.240 nan 0.000 0.553 52 T N 1.434 116.030 114.554 0.070 0.000 3.043 52 T HA 0.484 4.835 4.350 0.002 0.000 0.263 52 T C 1.152 175.777 174.700 -0.126 0.000 1.094 52 T CA 0.751 62.874 62.100 0.039 0.000 1.127 52 T CB -0.446 68.541 68.868 0.198 0.000 0.905 52 T HN 0.978 nan 8.240 nan 0.000 0.490 53 G N 0.847 109.562 108.800 -0.142 0.000 2.661 53 G HA2 0.093 4.054 3.960 0.002 0.000 0.685 53 G HA3 0.093 4.054 3.960 0.002 0.000 0.685 53 G C -0.302 174.431 174.900 -0.278 0.000 1.298 53 G CA -0.812 44.063 45.100 -0.375 0.000 0.855 53 G HN 0.179 nan 8.290 nan 0.000 0.560 54 F N -2.082 117.899 119.950 0.052 0.000 1.897 54 F HA -0.288 4.240 4.527 0.003 0.000 0.219 54 F C 2.382 178.213 175.800 0.053 0.000 0.336 54 F CA 1.685 59.704 58.000 0.031 0.000 0.735 54 F CB -1.647 37.361 39.000 0.014 0.000 2.719 54 F HN 0.617 nan 8.300 nan 0.000 0.502 55 Q N 0.529 120.489 119.800 0.266 0.000 2.291 55 Q HA 0.096 4.437 4.340 0.002 0.000 0.205 55 Q C 2.233 178.317 176.000 0.139 0.000 0.970 55 Q CA 1.377 57.294 55.803 0.191 0.000 0.876 55 Q CB -0.808 28.032 28.738 0.169 0.000 0.935 55 Q HN 0.643 nan 8.270 nan 0.000 0.455 56 A N 0.503 123.367 122.820 0.074 0.000 1.883 56 A HA -0.176 4.145 4.320 0.002 0.000 0.217 56 A C 2.351 180.050 177.584 0.191 0.000 1.186 56 A CA 2.038 54.076 52.037 0.002 0.000 0.624 56 A CB -0.892 18.138 19.000 0.051 0.000 0.822 56 A HN 0.354 nan 8.150 nan 0.000 0.444 57 T N 0.573 115.220 114.554 0.156 0.000 2.788 57 T HA -0.132 4.219 4.350 0.002 0.000 0.268 57 T C 1.823 176.617 174.700 0.156 0.000 1.044 57 T CA 1.572 63.760 62.100 0.146 0.000 1.139 57 T CB -0.419 68.499 68.868 0.084 0.000 0.867 57 T HN 0.496 nan 8.240 nan 0.000 0.454 58 N N 0.625 119.430 118.700 0.175 0.000 2.244 58 N HA -0.006 4.736 4.740 0.002 0.000 0.183 58 N C 1.410 177.027 175.510 0.179 0.000 1.016 58 N CA 0.625 53.784 53.050 0.181 0.000 0.866 58 N CB -0.456 38.167 38.487 0.227 0.000 0.980 58 N HN 0.407 nan 8.380 nan 0.000 0.430 59 F N 1.118 121.113 119.950 0.076 0.000 2.163 59 F HA 0.074 4.602 4.527 0.002 0.000 0.297 59 F C 2.174 178.034 175.800 0.100 0.000 1.094 59 F CA 1.388 59.427 58.000 0.065 0.000 1.290 59 F CB -0.629 38.353 39.000 -0.029 0.000 1.017 59 F HN -0.005 nan 8.300 nan 0.000 0.483 60 G N 0.457 109.344 108.800 0.144 0.000 2.440 60 G HA2 -0.275 3.686 3.960 0.002 0.000 0.218 60 G HA3 -0.275 3.686 3.960 0.002 0.000 0.218 60 G C 1.802 176.677 174.900 -0.042 0.000 1.154 60 G CA 0.896 46.037 45.100 0.069 0.000 0.767 60 G HN 0.343 nan 8.290 nan 0.000 0.552 61 R N 0.508 121.011 120.500 0.005 0.000 2.075 61 R HA 0.111 4.452 4.340 0.002 0.000 0.232 61 R C 3.043 179.322 176.300 -0.035 0.000 1.126 61 R CA 1.040 57.144 56.100 0.007 0.000 0.963 61 R CB -0.395 29.939 30.300 0.056 0.000 0.858 61 R HN 0.336 nan 8.270 nan 0.000 0.435 62 A N 0.825 123.601 122.820 -0.074 0.000 1.908 62 A HA -0.148 4.173 4.320 0.002 0.000 0.218 62 A C 2.363 179.850 177.584 -0.163 0.000 1.181 62 A CA 1.582 53.566 52.037 -0.088 0.000 0.627 62 A CB -0.679 18.268 19.000 -0.090 0.000 0.818 62 A HN 0.125 nan 8.150 nan 0.000 0.445 63 V N 0.040 119.767 119.914 -0.312 0.000 2.332 63 V HA -0.347 3.774 4.120 0.002 0.000 0.248 63 V C 2.682 178.685 176.094 -0.153 0.000 1.055 63 V CA 2.375 64.510 62.300 -0.275 0.000 1.038 63 V CB -0.923 30.701 31.823 -0.332 0.000 0.651 63 V HN 0.672 nan 8.190 nan 0.000 0.450 64 Q N -0.938 118.797 119.800 -0.107 0.000 2.084 64 Q HA -0.228 4.113 4.340 0.002 0.000 0.202 64 Q C 2.397 178.365 176.000 -0.052 0.000 0.978 64 Q CA 1.336 57.102 55.803 -0.062 0.000 0.844 64 Q CB -0.224 28.500 28.738 -0.024 0.000 0.898 64 Q HN 0.550 nan 8.270 nan 0.000 0.426 65 Q N -0.065 119.718 119.800 -0.029 0.000 2.172 65 Q HA -0.060 4.281 4.340 0.002 0.000 0.200 65 Q C 2.194 178.144 176.000 -0.083 0.000 0.964 65 Q CA 0.864 56.674 55.803 0.010 0.000 0.855 65 Q CB -0.039 28.744 28.738 0.075 0.000 0.918 65 Q HN 0.239 nan 8.270 nan 0.000 0.444 66 V N 1.189 121.037 119.914 -0.109 0.000 2.453 66 V HA -0.188 3.933 4.120 0.002 0.000 0.247 66 V C 1.655 177.578 176.094 -0.285 0.000 1.048 66 V CA 1.458 63.656 62.300 -0.170 0.000 1.049 66 V CB -0.548 31.207 31.823 -0.114 0.000 0.672 66 V HN 0.397 nan 8.190 nan 0.000 0.457 67 N N 0.143 118.705 118.700 -0.230 0.000 2.309 67 N HA -0.086 4.655 4.740 0.002 0.000 0.182 67 N C 1.862 177.235 175.510 -0.229 0.000 1.018 67 N CA 1.026 53.939 53.050 -0.228 0.000 0.876 67 N CB -0.180 38.213 38.487 -0.156 0.000 0.972 67 N HN 0.488 nan 8.380 nan 0.000 0.434 68 A N 0.859 123.539 122.820 -0.234 0.000 1.897 68 A HA -0.087 4.234 4.320 0.002 0.000 0.215 68 A C 2.131 179.395 177.584 -0.532 0.000 1.181 68 A CA 0.963 52.844 52.037 -0.261 0.000 0.620 68 A CB -0.348 18.587 19.000 -0.108 0.000 0.821 68 A HN 0.164 nan 8.150 nan 0.000 0.443 69 M N -0.522 118.631 119.600 -0.745 0.000 2.065 69 M HA -0.138 4.343 4.480 0.002 0.000 0.259 69 M C 2.132 178.228 176.300 -0.341 0.000 1.069 69 M CA 1.734 56.599 55.300 -0.725 0.000 1.110 69 M CB -0.596 31.743 32.600 -0.436 0.000 1.328 69 M HN 0.411 nan 8.290 nan 0.000 0.405 70 I N -0.067 120.325 120.570 -0.297 0.000 2.069 70 I HA -0.316 3.856 4.170 0.002 0.000 0.237 70 I C 2.517 178.502 176.117 -0.220 0.000 1.053 70 I CA 1.326 62.492 61.300 -0.224 0.000 1.311 70 I CB -0.687 37.139 38.000 -0.291 0.000 1.030 70 I HN 0.298 nan 8.210 nan 0.000 0.398 71 E N 0.819 120.891 120.200 -0.213 0.000 2.086 71 E HA -0.304 4.047 4.350 0.002 0.000 0.200 71 E C 2.044 178.571 176.600 -0.121 0.000 1.012 71 E CA 1.552 57.855 56.400 -0.163 0.000 0.812 71 E CB -0.352 29.271 29.700 -0.127 0.000 0.743 71 E HN 0.304 nan 8.360 nan 0.000 0.453 72 K N 1.492 121.824 120.400 -0.113 0.000 2.026 72 K HA -0.165 4.156 4.320 0.002 0.000 0.208 72 K C 2.038 178.619 176.600 -0.031 0.000 1.048 72 K CA 1.839 58.102 56.287 -0.041 0.000 0.929 72 K CB -0.229 32.266 32.500 -0.008 0.000 0.713 72 K HN 0.035 nan 8.250 nan 0.000 0.439 73 K N 0.286 120.654 120.400 -0.054 0.000 2.097 73 K HA -0.110 4.211 4.320 0.002 0.000 0.206 73 K C 1.464 178.037 176.600 -0.044 0.000 1.049 73 K CA 1.447 57.725 56.287 -0.015 0.000 0.933 73 K CB -0.131 32.386 32.500 0.028 0.000 0.717 73 K HN 0.200 nan 8.250 nan 0.000 0.442 74 L N 1.316 122.468 121.223 -0.118 0.000 2.599 74 L HA 0.075 4.416 4.340 0.002 0.000 0.230 74 L C 0.673 177.505 176.870 -0.064 0.000 1.141 74 L CA 0.003 54.762 54.840 -0.136 0.000 0.877 74 L CB -0.238 41.673 42.059 -0.247 0.000 1.009 74 L HN 0.234 nan 8.230 nan 0.000 0.447 94 L N 1.432 122.680 121.223 0.042 0.000 2.473 94 L HA 0.576 4.917 4.340 0.002 0.000 0.268 94 L C 1.111 178.012 176.870 0.051 0.000 1.215 94 L CA 0.355 55.227 54.840 0.054 0.000 0.823 94 L CB 0.709 42.806 42.059 0.062 0.000 1.099 94 L HN 0.696 nan 8.230 nan 0.000 0.483 95 T N -3.023 111.566 114.554 0.057 0.000 2.831 95 T HA 0.240 4.591 4.350 0.002 0.000 0.287 95 T C 0.657 175.392 174.700 0.059 0.000 1.070 95 T CA -0.593 61.541 62.100 0.056 0.000 1.010 95 T CB 1.515 70.424 68.868 0.068 0.000 1.264 95 T HN 0.403 nan 8.240 nan 0.000 0.532 96 S N -0.663 115.068 115.700 0.052 0.000 2.515 96 S HA 0.184 4.655 4.470 0.002 0.000 0.231 96 S C 0.536 175.183 174.600 0.078 0.000 0.987 96 S CA -0.060 58.174 58.200 0.056 0.000 0.936 96 S CB -0.731 62.492 63.200 0.039 0.000 0.766 96 S HN 0.820 nan 8.310 nan 0.000 0.528 97 C N 1.696 121.045 119.300 0.082 0.000 2.817 97 C HA 0.405 4.866 4.460 0.002 0.000 0.385 97 C C -0.478 174.572 174.990 0.099 0.000 1.050 97 C CA -0.660 58.423 59.018 0.109 0.000 1.245 97 C CB 0.534 28.332 27.740 0.097 0.000 1.706 97 C HN 0.190 nan 8.230 nan 0.000 0.488 98 T N 6.939 121.556 114.554 0.104 0.000 2.727 98 T HA 0.405 4.756 4.350 0.002 0.000 0.298 98 T C 0.062 174.774 174.700 0.020 0.000 0.942 98 T CA 0.180 62.288 62.100 0.014 0.000 0.997 98 T CB -0.058 68.795 68.868 -0.026 0.000 0.917 98 T HN 0.537 nan 8.240 nan 0.000 0.487 99 I N 4.009 124.579 120.570 0.000 0.000 2.342 99 I HA 0.340 4.511 4.170 0.002 0.000 0.291 99 I C -0.437 175.667 176.117 -0.023 0.000 1.010 99 I CA -0.626 60.734 61.300 0.099 0.000 1.308 99 I CB 0.669 38.780 38.000 0.184 0.000 1.400 99 I HN 0.467 nan 8.210 nan 0.000 0.488 100 F N 6.677 126.696 119.950 0.116 0.000 2.410 100 F HA 0.428 4.957 4.527 0.002 0.000 0.349 100 F C 0.044 175.910 175.800 0.109 0.000 1.117 100 F CA -0.454 57.611 58.000 0.109 0.000 1.104 100 F CB 1.071 40.115 39.000 0.073 0.000 1.122 100 F HN 0.278 nan 8.300 nan 0.000 0.483 101 L N 3.562 124.947 121.223 0.270 0.000 2.298 101 L HA 0.731 5.072 4.340 0.002 0.000 0.284 101 L C -0.161 176.867 176.870 0.264 0.000 1.013 101 L CA -0.282 54.705 54.840 0.244 0.000 0.824 101 L CB 1.008 43.199 42.059 0.220 0.000 1.221 101 L HN 0.754 nan 8.230 nan 0.000 0.418 102 G N 3.466 112.382 108.800 0.194 0.000 2.495 102 G HA2 0.650 4.611 3.960 0.002 0.000 0.318 102 G HA3 0.650 4.611 3.960 0.002 0.000 0.318 102 G C -1.907 173.059 174.900 0.111 0.000 1.257 102 G CA -0.310 44.825 45.100 0.060 0.000 0.962 102 G HN 0.584 nan 8.290 nan 0.000 0.483 103 Y N -1.179 119.127 120.300 0.011 0.000 2.558 103 Y HA 0.685 5.236 4.550 0.002 0.000 0.333 103 Y C 0.188 176.096 175.900 0.012 0.000 1.125 103 Y CA -1.509 56.574 58.100 -0.028 0.000 1.039 103 Y CB 0.416 38.827 38.460 -0.081 0.000 1.331 103 Y HN 0.735 nan 8.280 nan 0.000 0.456 104 T N -1.272 113.351 114.554 0.115 0.000 2.828 104 T HA 0.219 4.570 4.350 0.002 0.000 0.290 104 T C 0.884 175.660 174.700 0.126 0.000 1.019 104 T CA 0.068 62.211 62.100 0.071 0.000 1.031 104 T CB 1.311 70.214 68.868 0.059 0.000 1.001 104 T HN 0.757 nan 8.240 nan 0.000 0.531 105 S N 1.758 117.508 115.700 0.082 0.000 2.353 105 S HA -0.213 4.258 4.470 0.002 0.000 0.222 105 S C 2.090 176.750 174.600 0.099 0.000 1.035 105 S CA 1.809 60.067 58.200 0.097 0.000 1.025 105 S CB -0.938 62.297 63.200 0.059 0.000 0.902 105 S HN 0.989 nan 8.310 nan 0.000 0.440 106 N N 1.644 120.390 118.700 0.077 0.000 2.258 106 N HA -0.121 4.620 4.740 0.002 0.000 0.187 106 N C 1.528 177.077 175.510 0.065 0.000 1.012 106 N CA 1.084 54.173 53.050 0.064 0.000 0.870 106 N CB -0.587 37.938 38.487 0.064 0.000 0.977 106 N HN 0.340 nan 8.380 nan 0.000 0.434 107 L N -0.143 121.132 121.223 0.086 0.000 2.275 107 L HA -0.002 4.340 4.340 0.002 0.000 0.215 107 L C 1.841 178.736 176.870 0.042 0.000 1.119 107 L CA 0.399 55.279 54.840 0.066 0.000 0.790 107 L CB -0.204 41.897 42.059 0.071 0.000 0.919 107 L HN 0.332 nan 8.230 nan 0.000 0.443 108 I N -1.099 119.519 120.570 0.080 0.000 2.716 108 I HA -0.109 4.062 4.170 0.002 0.000 0.259 108 I C 2.427 178.550 176.117 0.010 0.000 1.172 108 I CA 0.885 62.215 61.300 0.050 0.000 1.478 108 I CB -0.547 37.538 38.000 0.141 0.000 1.104 108 I HN 0.149 nan 8.210 nan 0.000 0.439 109 S N 1.005 116.716 115.700 0.018 0.000 2.383 109 S HA -0.082 4.389 4.470 0.002 0.000 0.227 109 S C 1.368 175.951 174.600 -0.028 0.000 1.026 109 S CA 0.894 59.088 58.200 -0.009 0.000 0.981 109 S CB -0.274 62.929 63.200 0.006 0.000 0.818 109 S HN 0.636 nan 8.310 nan 0.000 0.472 110 S N 0.962 116.656 115.700 -0.011 0.000 2.640 110 S HA 0.422 4.893 4.470 0.002 0.000 0.262 110 S C 1.455 176.038 174.600 -0.029 0.000 1.232 110 S CA -0.095 58.096 58.200 -0.015 0.000 0.988 110 S CB 0.429 63.637 63.200 0.012 0.000 1.034 110 S HN 0.266 nan 8.310 nan 0.000 0.569 111 G N -0.384 108.402 108.800 -0.023 0.000 2.744 111 G HA2 0.062 4.023 3.960 0.002 0.000 0.211 111 G HA3 0.062 4.023 3.960 0.002 0.000 0.211 111 G C 0.973 175.860 174.900 -0.021 0.000 1.143 111 G CA -0.006 45.075 45.100 -0.032 0.000 0.788 111 G HN 0.614 nan 8.290 nan 0.000 0.534 112 I N 0.826 121.396 120.570 0.000 0.000 3.083 112 I HA -0.036 4.135 4.170 0.002 0.000 0.273 112 I C 2.467 178.560 176.117 -0.040 0.000 1.297 112 I CA 0.484 61.799 61.300 0.025 0.000 1.452 112 I CB -0.700 37.328 38.000 0.046 0.000 1.078 112 I HN 0.218 nan 8.210 nan 0.000 0.484 113 R N 1.440 121.900 120.500 -0.067 0.000 2.096 113 R HA -0.198 4.143 4.340 0.002 0.000 0.235 113 R C 1.845 178.087 176.300 -0.096 0.000 1.127 113 R CA 1.471 57.507 56.100 -0.105 0.000 0.968 113 R CB 0.152 30.400 30.300 -0.087 0.000 0.861 113 R HN 0.223 nan 8.270 nan 0.000 0.440 114 E N -0.431 119.730 120.200 -0.066 0.000 2.047 114 E HA -0.086 4.265 4.350 0.002 0.000 0.191 114 E C 1.939 178.515 176.600 -0.039 0.000 0.987 114 E CA 2.108 58.475 56.400 -0.055 0.000 0.799 114 E CB -0.327 29.337 29.700 -0.059 0.000 0.752 114 E HN 0.373 nan 8.360 nan 0.000 0.449 115 T N 0.706 115.244 114.554 -0.027 0.000 2.708 115 T HA -0.130 4.221 4.350 0.002 0.000 0.266 115 T C 2.022 176.749 174.700 0.044 0.000 1.037 115 T CA 1.309 63.409 62.100 0.001 0.000 1.146 115 T CB -0.343 68.567 68.868 0.068 0.000 0.865 115 T HN 0.084 nan 8.240 nan 0.000 0.435 116 I N 0.779 121.342 120.570 -0.011 0.000 2.179 116 I HA -0.166 4.005 4.170 0.002 0.000 0.242 116 I C 2.988 179.011 176.117 -0.156 0.000 1.088 116 I CA 1.113 62.332 61.300 -0.134 0.000 1.357 116 I CB -0.386 37.360 38.000 -0.424 0.000 1.051 116 I HN 0.096 nan 8.210 nan 0.000 0.409 117 R N 0.709 121.125 120.500 -0.140 0.000 2.105 117 R HA -0.264 4.077 4.340 0.002 0.000 0.239 117 R C 2.423 178.600 176.300 -0.204 0.000 1.135 117 R CA 2.013 58.031 56.100 -0.137 0.000 0.967 117 R CB -0.808 29.453 30.300 -0.065 0.000 0.861 117 R HN 0.406 nan 8.270 nan 0.000 0.442 118 Y N 1.403 121.556 120.300 -0.247 0.000 2.128 118 Y HA -0.216 4.335 4.550 0.002 0.000 0.284 118 Y C 2.180 177.939 175.900 -0.236 0.000 1.154 118 Y CA 1.953 59.913 58.100 -0.234 0.000 1.149 118 Y CB -0.495 37.877 38.460 -0.146 0.000 0.976 118 Y HN 0.007 nan 8.280 nan 0.000 0.505 119 L N -0.991 120.031 121.223 -0.336 0.000 2.017 119 L HA -0.228 4.113 4.340 0.002 0.000 0.208 119 L C 2.380 178.969 176.870 -0.469 0.000 1.073 119 L CA 1.361 55.878 54.840 -0.538 0.000 0.745 119 L CB -0.984 40.779 42.059 -0.494 0.000 0.894 119 L HN 0.151 nan 8.230 nan 0.000 0.432 120 V N -0.146 119.568 119.914 -0.333 0.000 2.295 120 V HA -0.343 3.778 4.120 0.002 0.000 0.246 120 V C 2.525 178.422 176.094 -0.328 0.000 1.049 120 V CA 2.107 64.264 62.300 -0.239 0.000 1.024 120 V CB -0.724 31.026 31.823 -0.121 0.000 0.648 120 V HN 0.555 nan 8.190 nan 0.000 0.447 121 Q N -0.290 119.156 119.800 -0.590 0.000 2.152 121 Q HA -0.257 4.084 4.340 0.002 0.000 0.206 121 Q C 1.732 177.143 176.000 -0.982 0.000 0.985 121 Q CA 1.943 57.070 55.803 -1.127 0.000 0.863 121 Q CB -0.139 27.478 28.738 -1.867 0.000 0.904 121 Q HN 0.746 nan 8.270 nan 0.000 0.422 122 H N -0.352 118.333 119.070 -0.642 0.000 2.537 122 H HA 0.114 4.671 4.556 0.002 0.000 0.295 122 H C 0.091 175.175 175.328 -0.406 0.000 1.054 122 H CA 0.279 56.008 56.048 -0.531 0.000 1.156 122 H CB 0.010 29.363 29.762 -0.681 0.000 1.468 122 H HN 0.375 nan 8.280 nan 0.000 0.551 123 N N 0.708 119.255 118.700 -0.256 0.000 2.708 123 N HA -0.211 4.530 4.740 0.002 0.000 0.249 123 N C 0.781 176.186 175.510 -0.176 0.000 1.097 123 N CA 0.420 53.381 53.050 -0.148 0.000 0.710 123 N CB -1.236 37.223 38.487 -0.047 0.000 1.032 123 N HN 0.404 nan 8.380 nan 0.000 0.551 124 M N -1.473 117.897 119.600 -0.383 0.000 2.506 124 M HA 0.055 4.536 4.480 0.002 0.000 0.260 124 M C 0.735 176.980 176.300 -0.091 0.000 1.104 124 M CA 0.515 55.506 55.300 -0.516 0.000 1.112 124 M CB 0.328 32.392 32.600 -0.893 0.000 1.401 124 M HN 0.210 nan 8.290 nan 0.000 0.473 125 V N -4.613 115.238 119.914 -0.105 0.000 3.126 125 V HA 0.464 4.585 4.120 0.002 0.000 0.314 125 V C -0.392 175.696 176.094 -0.010 0.000 1.138 125 V CA -0.935 61.363 62.300 -0.004 0.000 1.034 125 V CB 1.900 33.703 31.823 -0.032 0.000 1.075 125 V HN 0.035 nan 8.190 nan 0.000 0.442 126 D N 0.079 120.461 120.400 -0.030 0.000 2.514 126 D HA 0.255 4.896 4.640 0.002 0.000 0.249 126 D C 0.056 176.304 176.300 -0.087 0.000 1.036 126 D CA 0.952 54.910 54.000 -0.069 0.000 0.911 126 D CB 1.732 42.461 40.800 -0.118 0.000 1.145 126 D HN 0.402 nan 8.370 nan 0.000 0.495 127 V N 1.845 121.681 119.914 -0.129 0.000 2.789 127 V HA 0.420 4.541 4.120 0.002 0.000 0.311 127 V C -0.532 175.641 176.094 0.131 0.000 1.073 127 V CA -0.753 61.544 62.300 -0.005 0.000 0.921 127 V CB 2.898 34.675 31.823 -0.076 0.000 1.009 127 V HN -0.031 nan 8.190 nan 0.000 0.426 128 L N 4.073 125.406 121.223 0.183 0.000 2.354 128 L HA 0.882 5.223 4.340 0.002 0.000 0.269 128 L C -0.846 176.135 176.870 0.185 0.000 1.005 128 L CA -1.008 53.965 54.840 0.220 0.000 0.819 128 L CB 2.157 44.383 42.059 0.278 0.000 1.311 128 L HN 0.510 nan 8.230 nan 0.000 0.423 129 V N 1.042 120.994 119.914 0.062 0.000 2.655 129 V HA 0.744 4.865 4.120 0.002 0.000 0.301 129 V C -1.003 174.915 176.094 -0.295 0.000 1.082 129 V CA 0.246 62.557 62.300 0.018 0.000 0.899 129 V CB 2.103 34.062 31.823 0.226 0.000 1.014 129 V HN 0.889 nan 8.190 nan 0.000 0.429 130 T N 3.712 118.101 114.554 -0.275 0.000 2.816 130 T HA 0.725 5.076 4.350 0.002 0.000 0.299 130 T C -0.108 174.502 174.700 -0.150 0.000 1.230 130 T CA 0.358 62.238 62.100 -0.367 0.000 1.007 130 T CB 1.941 70.480 68.868 -0.549 0.000 1.289 130 T HN 1.221 nan 8.240 nan 0.000 0.508 131 T N 0.533 115.028 114.554 -0.099 0.000 2.862 131 T HA 0.629 4.980 4.350 0.002 0.000 0.276 131 T C 1.832 176.513 174.700 -0.031 0.000 0.974 131 T CA -0.145 61.923 62.100 -0.054 0.000 0.966 131 T CB 0.549 69.396 68.868 -0.036 0.000 1.072 131 T HN 0.777 nan 8.240 nan 0.000 0.538 132 A N 0.874 123.680 122.820 -0.023 0.000 1.940 132 A HA -0.038 4.283 4.320 0.002 0.000 0.221 132 A C 2.469 180.067 177.584 0.023 0.000 1.190 132 A CA 2.370 54.405 52.037 -0.004 0.000 0.647 132 A CB -1.869 17.132 19.000 0.001 0.000 0.821 132 A HN 1.113 nan 8.150 nan 0.000 0.457 133 G N -1.024 107.795 108.800 0.031 0.000 2.422 133 G HA2 0.032 3.993 3.960 0.002 0.000 0.218 133 G HA3 0.032 3.993 3.960 0.002 0.000 0.218 133 G C 1.492 176.440 174.900 0.079 0.000 1.146 133 G CA 1.222 46.354 45.100 0.054 0.000 0.769 133 G HN 0.825 nan 8.290 nan 0.000 0.547 134 G N -0.026 108.833 108.800 0.098 0.000 2.470 134 G HA2 -0.021 3.940 3.960 0.002 0.000 0.220 134 G HA3 -0.021 3.940 3.960 0.002 0.000 0.220 134 G C 1.591 176.660 174.900 0.281 0.000 1.121 134 G CA 1.162 46.385 45.100 0.206 0.000 0.766 134 G HN 0.354 nan 8.290 nan 0.000 0.553 135 V N 1.329 121.307 119.914 0.107 0.000 2.326 135 V HA -0.074 4.048 4.120 0.002 0.000 0.238 135 V C 2.759 178.914 176.094 0.103 0.000 1.038 135 V CA 1.829 64.121 62.300 -0.014 0.000 1.032 135 V CB -0.397 31.300 31.823 -0.210 0.000 0.675 135 V HN 0.658 nan 8.190 nan 0.000 0.467 136 E N 0.944 121.172 120.200 0.047 0.000 2.085 136 E HA -0.321 4.030 4.350 0.002 0.000 0.194 136 E C 1.818 178.283 176.600 -0.226 0.000 0.994 136 E CA 2.039 58.400 56.400 -0.066 0.000 0.801 136 E CB -0.466 29.210 29.700 -0.041 0.000 0.743 136 E HN 0.707 nan 8.360 nan 0.000 0.453 137 E N 0.765 120.907 120.200 -0.098 0.000 2.268 137 E HA -0.171 4.181 4.350 0.002 0.000 0.195 137 E C 1.583 178.115 176.600 -0.114 0.000 0.995 137 E CA 1.135 57.454 56.400 -0.135 0.000 0.836 137 E CB -0.031 29.640 29.700 -0.049 0.000 0.763 137 E HN 0.388 nan 8.360 nan 0.000 0.491 138 D N 0.481 120.881 120.400 0.001 0.000 2.123 138 D HA -0.112 4.529 4.640 0.002 0.000 0.200 138 D C 1.847 178.097 176.300 -0.082 0.000 0.976 138 D CA 0.818 54.816 54.000 -0.003 0.000 0.831 138 D CB 0.099 40.965 40.800 0.111 0.000 0.974 138 D HN 0.077 nan 8.370 nan 0.000 0.469 139 L N 0.167 121.337 121.223 -0.089 0.000 2.056 139 L HA -0.045 4.296 4.340 0.002 0.000 0.207 139 L C 2.579 179.220 176.870 -0.382 0.000 1.078 139 L CA 0.697 55.398 54.840 -0.231 0.000 0.749 139 L CB -0.465 41.488 42.059 -0.177 0.000 0.901 139 L HN 0.133 nan 8.230 nan 0.000 0.433 140 I N -0.047 120.255 120.570 -0.447 0.000 2.361 140 I HA -0.265 3.906 4.170 0.002 0.000 0.251 140 I C 2.323 178.246 176.117 -0.324 0.000 1.133 140 I CA 1.312 62.337 61.300 -0.458 0.000 1.413 140 I CB -0.367 37.261 38.000 -0.620 0.000 1.073 140 I HN 0.235 nan 8.210 nan 0.000 0.424 141 K N 0.020 120.258 120.400 -0.270 0.000 2.442 141 K HA -0.095 4.227 4.320 0.002 0.000 0.198 141 K C 1.873 178.352 176.600 -0.201 0.000 1.042 141 K CA 0.788 56.944 56.287 -0.218 0.000 0.958 141 K CB -0.125 32.267 32.500 -0.179 0.000 0.766 141 K HN 0.420 nan 8.250 nan 0.000 0.474 142 C N 0.096 119.259 119.300 -0.228 0.000 2.634 142 C HA 0.154 4.615 4.460 0.002 0.000 0.268 142 C C 2.082 176.945 174.990 -0.210 0.000 1.322 142 C CA -0.034 58.855 59.018 -0.216 0.000 1.737 142 C CB -0.444 27.144 27.740 -0.254 0.000 1.976 142 C HN 0.394 nan 8.230 nan 0.000 0.547 143 L N 0.158 121.245 121.223 -0.227 0.000 2.357 143 L HA 0.339 4.680 4.340 0.002 0.000 0.211 143 L C 0.958 177.756 176.870 -0.119 0.000 1.075 143 L CA 0.705 55.444 54.840 -0.169 0.000 0.830 143 L CB -0.253 41.707 42.059 -0.165 0.000 0.996 143 L HN 0.265 nan 8.230 nan 0.000 0.467 144 A N -0.435 122.298 122.820 -0.145 0.000 2.605 144 A HA 0.646 4.967 4.320 0.002 0.000 0.294 144 A C -2.787 174.694 177.584 -0.171 0.000 1.062 144 A CA -0.831 51.137 52.037 -0.115 0.000 0.682 144 A CB 0.971 19.926 19.000 -0.074 0.000 1.278 144 A HN -0.217 nan 8.150 nan 0.000 0.410 145 P HA 0.509 nan 4.420 nan 0.000 0.278 145 P C -0.406 176.638 177.300 -0.427 0.000 1.266 145 P CA 0.026 62.910 63.100 -0.361 0.000 0.807 145 P CB 1.038 32.432 31.700 -0.510 0.000 1.094 146 T N 0.725 115.017 114.554 -0.436 0.000 2.895 146 T HA 0.491 4.842 4.350 0.002 0.000 0.283 146 T C -0.527 173.898 174.700 -0.459 0.000 1.014 146 T CA 0.134 62.060 62.100 -0.291 0.000 1.037 146 T CB 0.335 69.098 68.868 -0.175 0.000 1.006 146 T HN 0.217 nan 8.240 nan 0.000 0.468 147 Y N 0.185 120.453 120.300 -0.054 0.000 2.621 147 Y HA 0.580 5.131 4.550 0.002 0.000 0.334 147 Y C 0.105 175.975 175.900 -0.051 0.000 1.074 147 Y CA -1.315 56.757 58.100 -0.047 0.000 1.149 147 Y CB 1.100 39.536 38.460 -0.040 0.000 1.302 147 Y HN 0.353 nan 8.280 nan 0.000 0.501 148 L N 1.311 122.613 121.223 0.132 0.000 2.326 148 L HA 0.579 4.920 4.340 0.002 0.000 0.278 148 L C 0.540 177.435 176.870 0.041 0.000 1.092 148 L CA 0.134 55.002 54.840 0.047 0.000 0.810 148 L CB 0.649 42.729 42.059 0.035 0.000 1.153 148 L HN 0.915 nan 8.230 nan 0.000 0.439 149 G N 2.521 111.314 108.800 -0.012 0.000 3.253 149 G HA2 0.618 4.579 3.960 0.002 0.000 0.175 149 G HA3 0.618 4.579 3.960 0.002 0.000 0.175 149 G C -1.337 173.536 174.900 -0.046 0.000 1.098 149 G CA -0.267 44.818 45.100 -0.025 0.000 0.790 149 G HN 0.538 nan 8.290 nan 0.000 0.648 150 E N -1.183 118.979 120.200 -0.062 0.000 2.343 150 E HA 0.375 4.726 4.350 0.002 0.000 0.278 150 E C -0.274 176.297 176.600 -0.047 0.000 0.910 150 E CA -0.743 55.642 56.400 -0.025 0.000 0.757 150 E CB 2.528 32.251 29.700 0.038 0.000 1.218 150 E HN 0.204 nan 8.360 nan 0.000 0.435 151 F N 0.943 120.907 119.950 0.023 0.000 2.216 151 F HA -0.205 4.323 4.527 0.002 0.000 0.300 151 F C 2.509 178.321 175.800 0.020 0.000 1.085 151 F CA 1.727 59.741 58.000 0.022 0.000 1.326 151 F CB 0.006 39.019 39.000 0.021 0.000 1.027 151 F HN 0.461 nan 8.300 nan 0.000 0.497 152 S N -0.035 115.783 115.700 0.196 0.000 2.515 152 S HA -0.017 4.455 4.470 0.002 0.000 0.231 152 S C 0.724 175.366 174.600 0.070 0.000 0.987 152 S CA -0.022 58.248 58.200 0.116 0.000 0.936 152 S CB -1.006 62.249 63.200 0.092 0.000 0.766 152 S HN 0.195 nan 8.310 nan 0.000 0.528 153 L N 2.848 124.102 121.223 0.051 0.000 2.540 153 L HA 0.153 4.494 4.340 0.002 0.000 0.276 153 L C 0.865 177.754 176.870 0.030 0.000 1.212 153 L CA -0.228 54.629 54.840 0.028 0.000 0.893 153 L CB 0.208 42.272 42.059 0.008 0.000 1.138 153 L HN 0.170 nan 8.230 nan 0.000 0.491 154 R N 2.544 123.059 120.500 0.025 0.000 2.347 154 R HA 0.058 4.399 4.340 0.002 0.000 0.304 154 R C 1.203 177.515 176.300 0.020 0.000 1.072 154 R CA 0.390 56.504 56.100 0.024 0.000 0.980 154 R CB 1.077 31.389 30.300 0.020 0.000 0.986 154 R HN 0.857 nan 8.270 nan 0.000 0.448 155 G N 3.337 112.151 108.800 0.023 0.000 2.476 155 G HA2 -0.344 3.617 3.960 0.002 0.000 0.218 155 G HA3 -0.344 3.617 3.960 0.002 0.000 0.218 155 G C 1.370 176.280 174.900 0.016 0.000 1.164 155 G CA 0.932 46.044 45.100 0.020 0.000 0.768 155 G HN 0.585 nan 8.290 nan 0.000 0.560 156 K N 0.210 120.619 120.400 0.015 0.000 2.009 156 K HA -0.146 4.175 4.320 0.002 0.000 0.210 156 K C 2.485 179.092 176.600 0.011 0.000 1.049 156 K CA 1.757 58.052 56.287 0.013 0.000 0.929 156 K CB -0.155 32.352 32.500 0.012 0.000 0.714 156 K HN 0.203 nan 8.250 nan 0.000 0.440 157 E N 0.936 121.142 120.200 0.010 0.000 2.077 157 E HA -0.138 4.213 4.350 0.002 0.000 0.193 157 E C 1.944 178.549 176.600 0.008 0.000 0.989 157 E CA 1.083 57.488 56.400 0.008 0.000 0.800 157 E CB -0.126 29.578 29.700 0.007 0.000 0.746 157 E HN 0.314 nan 8.360 nan 0.000 0.452 158 L N 0.085 121.314 121.223 0.010 0.000 2.056 158 L HA -0.148 4.193 4.340 0.002 0.000 0.207 158 L C 2.474 179.353 176.870 0.016 0.000 1.078 158 L CA 1.020 55.867 54.840 0.011 0.000 0.749 158 L CB -0.254 41.812 42.059 0.013 0.000 0.901 158 L HN 0.076 nan 8.230 nan 0.000 0.433 159 R N 0.977 121.487 120.500 0.016 0.000 2.075 159 R HA -0.159 4.182 4.340 0.002 0.000 0.232 159 R C 1.941 178.251 176.300 0.017 0.000 1.126 159 R CA 1.486 57.597 56.100 0.019 0.000 0.963 159 R CB -0.373 29.937 30.300 0.017 0.000 0.858 159 R HN 0.368 nan 8.270 nan 0.000 0.435 160 E N -0.290 119.917 120.200 0.013 0.000 2.333 160 E HA -0.102 4.249 4.350 0.002 0.000 0.198 160 E C 0.727 177.332 176.600 0.010 0.000 1.007 160 E CA 0.825 57.231 56.400 0.010 0.000 0.845 160 E CB -0.015 29.690 29.700 0.007 0.000 0.766 160 E HN 0.372 nan 8.360 nan 0.000 0.507 161 N N -0.580 118.126 118.700 0.010 0.000 2.205 161 N HA 0.038 4.779 4.740 0.002 0.000 0.201 161 N C 0.756 176.276 175.510 0.017 0.000 1.128 161 N CA 0.756 53.810 53.050 0.008 0.000 0.867 161 N CB 1.548 40.035 38.487 -0.000 0.000 0.996 161 N HN 0.208 nan 8.380 nan 0.000 0.503 162 G N 1.244 110.059 108.800 0.026 0.000 2.160 162 G HA2 -0.224 3.737 3.960 0.002 0.000 0.251 162 G HA3 -0.224 3.737 3.960 0.002 0.000 0.251 162 G C -0.214 174.720 174.900 0.055 0.000 1.008 162 G CA -0.171 44.955 45.100 0.043 0.000 0.724 162 G HN 0.184 nan 8.290 nan 0.000 0.514 163 I N 0.871 121.467 120.570 0.043 0.000 2.321 163 I HA 0.284 4.455 4.170 0.002 0.000 0.291 163 I C 0.295 176.445 176.117 0.056 0.000 0.998 163 I CA -1.359 59.971 61.300 0.049 0.000 1.227 163 I CB 0.815 38.829 38.000 0.023 0.000 1.368 163 I HN 0.127 nan 8.210 nan 0.000 0.466 164 N N 5.755 124.507 118.700 0.087 0.000 2.472 164 N HA 0.372 5.113 4.740 0.002 0.000 0.277 164 N C -0.108 175.437 175.510 0.059 0.000 1.081 164 N CA -0.669 52.430 53.050 0.082 0.000 0.973 164 N CB 1.517 40.089 38.487 0.142 0.000 1.105 164 N HN 0.437 nan 8.380 nan 0.000 0.470 165 R N 2.922 123.441 120.500 0.031 0.000 2.346 165 R HA 0.456 4.798 4.340 0.002 0.000 0.311 165 R C -1.125 175.170 176.300 -0.008 0.000 0.983 165 R CA -0.453 55.648 56.100 0.001 0.000 0.880 165 R CB 0.564 30.859 30.300 -0.010 0.000 1.100 165 R HN 0.615 nan 8.270 nan 0.000 0.453 166 I N 5.689 126.235 120.570 -0.040 0.000 2.537 166 I HA 0.246 4.417 4.170 0.002 0.000 0.276 166 I C 0.800 176.834 176.117 -0.139 0.000 1.063 166 I CA -0.154 61.121 61.300 -0.041 0.000 1.144 166 I CB 1.447 39.442 38.000 -0.008 0.000 1.252 166 I HN 1.082 nan 8.210 nan 0.000 0.480 167 G N 5.801 114.496 108.800 -0.176 0.000 2.565 167 G HA2 -0.362 3.599 3.960 0.002 0.000 0.295 167 G HA3 -0.362 3.599 3.960 0.002 0.000 0.295 167 G C 0.404 174.660 174.900 -1.074 0.000 1.165 167 G CA 0.650 45.426 45.100 -0.540 0.000 0.977 167 G HN 0.790 nan 8.290 nan 0.000 0.546 168 N N 1.270 119.216 118.700 -1.256 0.000 2.320 168 N HA 0.374 5.115 4.740 0.002 0.000 0.237 168 N C 0.280 175.602 175.510 -0.313 0.000 1.129 168 N CA 0.103 52.694 53.050 -0.765 0.000 0.854 168 N CB -0.026 38.098 38.487 -0.606 0.000 1.083 168 N HN 0.670 nan 8.380 nan 0.000 0.504 169 L N -0.125 120.951 121.223 -0.245 0.000 2.319 169 L HA 0.606 4.947 4.340 0.002 0.000 0.267 169 L C -0.464 176.372 176.870 -0.057 0.000 1.011 169 L CA -1.111 53.665 54.840 -0.106 0.000 0.818 169 L CB 2.004 44.012 42.059 -0.084 0.000 1.316 169 L HN -0.097 nan 8.230 nan 0.000 0.432 170 L N 2.063 123.294 121.223 0.013 0.000 2.385 170 L HA 0.576 4.917 4.340 0.002 0.000 0.273 170 L C -0.987 175.939 176.870 0.094 0.000 0.990 170 L CA -0.757 54.114 54.840 0.052 0.000 0.821 170 L CB 2.356 44.455 42.059 0.066 0.000 1.279 170 L HN 0.210 nan 8.230 nan 0.000 0.412 171 V N 3.538 123.503 119.914 0.085 0.000 2.325 171 V HA 0.309 4.430 4.120 0.002 0.000 0.280 171 V C -2.268 173.894 176.094 0.113 0.000 1.016 171 V CA -1.788 60.561 62.300 0.082 0.000 0.818 171 V CB 1.417 33.289 31.823 0.081 0.000 1.019 171 V HN 0.557 nan 8.190 nan 0.000 0.434 172 P HA 0.051 nan 4.420 nan 0.000 0.265 172 P C 0.939 178.310 177.300 0.118 0.000 1.193 172 P CA 0.317 63.471 63.100 0.090 0.000 0.765 172 P CB 0.458 32.205 31.700 0.078 0.000 0.823 173 N N 2.228 121.024 118.700 0.160 0.000 2.443 173 N HA -0.205 4.536 4.740 0.002 0.000 0.184 173 N C 1.305 176.942 175.510 0.211 0.000 1.037 173 N CA 0.606 53.812 53.050 0.259 0.000 0.896 173 N CB 0.176 38.782 38.487 0.199 0.000 0.959 173 N HN 0.392 nan 8.380 nan 0.000 0.442 174 E N 1.147 121.418 120.200 0.118 0.000 2.265 174 E HA -0.097 4.254 4.350 0.002 0.000 0.196 174 E C 1.233 177.874 176.600 0.067 0.000 0.996 174 E CA 0.950 57.405 56.400 0.092 0.000 0.832 174 E CB -0.076 29.660 29.700 0.060 0.000 0.756 174 E HN 0.335 nan 8.360 nan 0.000 0.491 175 N N -0.705 117.989 118.700 -0.009 0.000 2.120 175 N HA -0.162 4.579 4.740 0.002 0.000 0.188 175 N C 1.154 176.579 175.510 -0.142 0.000 1.024 175 N CA 1.199 54.157 53.050 -0.154 0.000 0.852 175 N CB -0.413 37.859 38.487 -0.359 0.000 1.003 175 N HN 0.311 nan 8.380 nan 0.000 0.424 176 Y N 0.141 120.513 120.300 0.121 0.000 2.314 176 Y HA -0.037 4.514 4.550 0.002 0.000 0.293 176 Y C 2.401 178.450 175.900 0.248 0.000 1.129 176 Y CA 0.236 58.464 58.100 0.213 0.000 1.201 176 Y CB -0.586 37.980 38.460 0.176 0.000 0.999 176 Y HN 0.090 nan 8.280 nan 0.000 0.541 177 C N -0.019 119.456 119.300 0.292 0.000 2.440 177 C HA -0.133 4.328 4.460 0.002 0.000 0.278 177 C C 2.508 177.613 174.990 0.192 0.000 1.295 177 C CA 0.901 60.045 59.018 0.211 0.000 1.738 177 C CB -0.749 27.077 27.740 0.143 0.000 1.987 177 C HN 0.495 nan 8.230 nan 0.000 0.492 178 K N -0.153 120.353 120.400 0.177 0.000 2.155 178 K HA -0.080 4.241 4.320 0.002 0.000 0.203 178 K C 1.815 178.584 176.600 0.283 0.000 1.052 178 K CA 1.012 57.401 56.287 0.170 0.000 0.948 178 K CB -0.322 32.239 32.500 0.101 0.000 0.728 178 K HN 0.406 nan 8.250 nan 0.000 0.448 179 F N 2.914 122.936 119.950 0.120 0.000 2.102 179 F HA -0.201 4.327 4.527 0.002 0.000 0.298 179 F C 2.290 178.254 175.800 0.274 0.000 1.105 179 F CA 1.545 59.660 58.000 0.192 0.000 1.239 179 F CB -0.438 38.665 39.000 0.171 0.000 0.991 179 F HN 0.079 nan 8.300 nan 0.000 0.474 180 E N -0.042 120.292 120.200 0.224 0.000 2.070 180 E HA -0.263 4.088 4.350 0.002 0.000 0.197 180 E C 1.877 178.509 176.600 0.053 0.000 1.004 180 E CA 1.848 58.292 56.400 0.074 0.000 0.805 180 E CB -0.262 29.525 29.700 0.145 0.000 0.744 180 E HN 0.387 nan 8.360 nan 0.000 0.451 181 D N -0.127 120.342 120.400 0.116 0.000 2.123 181 D HA -0.195 4.446 4.640 0.002 0.000 0.196 181 D C 1.469 177.826 176.300 0.095 0.000 0.992 181 D CA 1.126 55.181 54.000 0.093 0.000 0.833 181 D CB -0.624 40.244 40.800 0.113 0.000 0.954 181 D HN 0.423 nan 8.370 nan 0.000 0.455 182 W N 1.151 122.442 121.300 -0.016 0.000 2.379 182 W HA -0.099 4.562 4.660 0.002 0.000 0.307 182 W C 2.123 178.581 176.519 -0.100 0.000 1.200 182 W CA 0.733 58.064 57.345 -0.024 0.000 1.297 182 W CB -0.525 28.964 29.460 0.049 0.000 1.140 182 W HN -0.053 nan 8.180 nan 0.000 0.507 183 L N 0.633 121.716 121.223 -0.232 0.000 2.027 183 L HA -0.198 4.143 4.340 0.002 0.000 0.206 183 L C 2.392 178.984 176.870 -0.462 0.000 1.074 183 L CA 1.943 56.458 54.840 -0.542 0.000 0.745 183 L CB -1.079 40.632 42.059 -0.581 0.000 0.898 183 L HN -0.042 nan 8.230 nan 0.000 0.433 184 M N 0.343 119.774 119.600 -0.281 0.000 2.113 184 M HA -0.189 4.292 4.480 0.002 0.000 0.255 184 M C -0.101 176.074 176.300 -0.209 0.000 1.073 184 M CA 2.416 57.602 55.300 -0.190 0.000 1.091 184 M CB -2.722 29.858 32.600 -0.032 0.000 1.309 184 M HN 0.213 nan 8.290 nan 0.000 0.407 185 P HA -0.111 nan 4.420 nan 0.000 0.219 185 P C 1.768 178.926 177.300 -0.237 0.000 1.146 185 P CA 1.436 64.430 63.100 -0.177 0.000 0.808 185 P CB -0.286 31.311 31.700 -0.171 0.000 0.779 186 I N -0.915 119.429 120.570 -0.376 0.000 2.353 186 I HA -0.154 4.017 4.170 0.002 0.000 0.248 186 I C 2.585 178.480 176.117 -0.370 0.000 1.119 186 I CA 0.929 61.993 61.300 -0.392 0.000 1.417 186 I CB -0.590 37.071 38.000 -0.565 0.000 1.078 186 I HN -0.162 nan 8.210 nan 0.000 0.421 187 L N 0.344 121.292 121.223 -0.457 0.000 2.141 187 L HA -0.202 4.139 4.340 0.002 0.000 0.209 187 L C 2.073 178.726 176.870 -0.361 0.000 1.094 187 L CA 1.051 55.536 54.840 -0.593 0.000 0.763 187 L CB -0.632 40.802 42.059 -1.043 0.000 0.908 187 L HN 0.251 nan 8.230 nan 0.000 0.437 188 D N -0.415 119.903 120.400 -0.136 0.000 2.097 188 D HA -0.179 4.462 4.640 0.002 0.000 0.195 188 D C 2.356 178.660 176.300 0.007 0.000 0.989 188 D CA 1.020 55.063 54.000 0.072 0.000 0.827 188 D CB -0.086 40.744 40.800 0.050 0.000 0.966 188 D HN 0.217 nan 8.370 nan 0.000 0.456 189 Q N -0.196 119.574 119.800 -0.050 0.000 2.079 189 Q HA -0.022 4.319 4.340 0.002 0.000 0.200 189 Q C 2.364 178.389 176.000 0.042 0.000 0.974 189 Q CA 0.741 56.538 55.803 -0.010 0.000 0.840 189 Q CB -0.335 28.384 28.738 -0.032 0.000 0.898 189 Q HN 0.420 nan 8.270 nan 0.000 0.430 190 M N -0.343 119.221 119.600 -0.059 0.000 2.117 190 M HA -0.159 4.322 4.480 0.002 0.000 0.262 190 M C 2.202 178.600 176.300 0.163 0.000 1.065 190 M CA 1.179 56.449 55.300 -0.051 0.000 1.114 190 M CB -0.215 31.959 32.600 -0.711 0.000 1.361 190 M HN -0.027 nan 8.290 nan 0.000 0.408 191 V N -0.209 119.734 119.914 0.048 0.000 2.427 191 V HA -0.256 3.865 4.120 0.002 0.000 0.248 191 V C 2.321 178.494 176.094 0.132 0.000 1.051 191 V CA 1.498 63.867 62.300 0.114 0.000 1.048 191 V CB -0.601 31.287 31.823 0.109 0.000 0.666 191 V HN 0.472 nan 8.190 nan 0.000 0.456 192 M N 0.692 120.357 119.600 0.107 0.000 2.067 192 M HA -0.181 4.300 4.480 0.002 0.000 0.260 192 M C 2.043 178.404 176.300 0.103 0.000 1.069 192 M CA 1.936 57.287 55.300 0.085 0.000 1.117 192 M CB -0.588 32.049 32.600 0.061 0.000 1.334 192 M HN 0.351 nan 8.290 nan 0.000 0.407 193 E N -0.701 119.591 120.200 0.153 0.000 2.118 193 E HA -0.285 4.066 4.350 0.002 0.000 0.195 193 E C 2.054 178.716 176.600 0.104 0.000 0.992 193 E CA 1.521 58.003 56.400 0.136 0.000 0.804 193 E CB -0.340 29.483 29.700 0.206 0.000 0.741 193 E HN 0.698 nan 8.360 nan 0.000 0.458 194 Q N 0.770 120.694 119.800 0.206 0.000 2.030 194 Q HA -0.197 4.144 4.340 0.002 0.000 0.204 194 Q C 1.554 177.595 176.000 0.068 0.000 0.986 194 Q CA 1.551 57.440 55.803 0.142 0.000 0.843 194 Q CB 0.074 28.977 28.738 0.274 0.000 0.904 194 Q HN 0.189 nan 8.270 nan 0.000 0.420 195 N N -0.649 118.097 118.700 0.076 0.000 2.446 195 N HA -0.055 4.686 4.740 0.002 0.000 0.179 195 N C 1.485 177.010 175.510 0.026 0.000 1.054 195 N CA 1.521 54.598 53.050 0.044 0.000 0.905 195 N CB 0.290 38.803 38.487 0.043 0.000 0.973 195 N HN 0.506 nan 8.380 nan 0.000 0.448 196 T N -2.546 112.023 114.554 0.026 0.000 3.085 196 T HA 0.203 4.554 4.350 0.002 0.000 0.241 196 T C 1.423 176.124 174.700 0.002 0.000 0.988 196 T CA 0.000 62.108 62.100 0.013 0.000 1.117 196 T CB -0.061 68.816 68.868 0.016 0.000 0.978 196 T HN -0.040 nan 8.240 nan 0.000 0.454 197 E N 1.357 121.557 120.200 -0.000 0.000 2.502 197 E HA 0.295 4.647 4.350 0.002 0.000 0.194 197 E C 1.227 177.799 176.600 -0.048 0.000 1.062 197 E CA 0.135 56.521 56.400 -0.023 0.000 0.867 197 E CB -0.154 29.530 29.700 -0.026 0.000 0.888 197 E HN 0.746 nan 8.360 nan 0.000 0.510 198 G N 1.626 110.402 108.800 -0.040 0.000 2.198 198 G HA2 -0.285 3.676 3.960 0.002 0.000 0.260 198 G HA3 -0.285 3.676 3.960 0.002 0.000 0.260 198 G C 0.338 175.170 174.900 -0.113 0.000 1.025 198 G CA 0.212 45.279 45.100 -0.056 0.000 0.769 198 G HN 0.161 nan 8.290 nan 0.000 0.507 199 V N 0.938 120.748 119.914 -0.173 0.000 2.572 199 V HA 0.320 4.441 4.120 0.002 0.000 0.291 199 V C 0.449 176.324 176.094 -0.364 0.000 1.039 199 V CA -0.122 61.952 62.300 -0.377 0.000 1.055 199 V CB 1.389 32.823 31.823 -0.649 0.000 0.969 199 V HN 0.252 nan 8.190 nan 0.000 0.482 200 K N 4.935 125.129 120.400 -0.342 0.000 2.299 200 K HA 0.276 4.597 4.320 0.002 0.000 0.268 200 K C -0.811 175.678 176.600 -0.185 0.000 1.075 200 K CA -0.128 56.057 56.287 -0.171 0.000 0.936 200 K CB 0.769 33.216 32.500 -0.088 0.000 1.228 200 K HN 0.600 nan 8.250 nan 0.000 0.454 201 W N 1.854 123.159 121.300 0.009 0.000 2.261 201 W HA 0.190 4.851 4.660 0.002 0.000 0.323 201 W C 1.077 177.606 176.519 0.017 0.000 1.243 201 W CA -0.013 57.337 57.345 0.008 0.000 1.210 201 W CB 1.008 30.466 29.460 -0.002 0.000 1.149 201 W HN 0.483 nan 8.180 nan 0.000 0.562 202 T N -0.590 114.157 114.554 0.321 0.000 2.883 202 T HA 0.364 4.715 4.350 0.002 0.000 0.296 202 T C -2.390 172.423 174.700 0.189 0.000 1.117 202 T CA -2.065 60.158 62.100 0.205 0.000 1.006 202 T CB 1.996 70.966 68.868 0.169 0.000 1.191 202 T HN -0.035 nan 8.240 nan 0.000 0.508 203 P HA -0.186 nan 4.420 nan 0.000 0.215 203 P C 2.029 179.351 177.300 0.037 0.000 1.157 203 P CA 2.109 65.251 63.100 0.070 0.000 0.874 203 P CB -0.091 31.646 31.700 0.062 0.000 0.790 204 S N -0.255 115.460 115.700 0.026 0.000 2.359 204 S HA -0.208 4.264 4.470 0.002 0.000 0.224 204 S C 1.856 176.457 174.600 0.002 0.000 1.035 204 S CA 1.359 59.495 58.200 -0.107 0.000 1.018 204 S CB -1.152 61.877 63.200 -0.285 0.000 0.876 204 S HN 0.136 nan 8.310 nan 0.000 0.448 205 K N 0.723 121.192 120.400 0.115 0.000 2.057 205 K HA -0.027 4.294 4.320 0.002 0.000 0.207 205 K C 2.376 179.197 176.600 0.370 0.000 1.049 205 K CA 1.632 58.051 56.287 0.220 0.000 0.931 205 K CB -0.365 32.270 32.500 0.225 0.000 0.714 205 K HN 0.512 nan 8.250 nan 0.000 0.440 206 M N 1.031 120.814 119.600 0.306 0.000 2.086 206 M HA -0.170 4.311 4.480 0.002 0.000 0.261 206 M C 1.942 178.260 176.300 0.029 0.000 1.067 206 M CA 1.665 57.010 55.300 0.076 0.000 1.116 206 M CB -0.085 32.476 32.600 -0.066 0.000 1.348 206 M HN 0.059 nan 8.290 nan 0.000 0.407 207 I N 0.629 121.199 120.570 -0.002 0.000 2.208 207 I HA -0.268 3.903 4.170 0.002 0.000 0.245 207 I C 2.652 178.782 176.117 0.022 0.000 1.097 207 I CA 1.305 62.568 61.300 -0.063 0.000 1.363 207 I CB -0.712 37.165 38.000 -0.205 0.000 1.051 207 I HN 0.444 nan 8.210 nan 0.000 0.413 208 A N 0.806 123.659 122.820 0.054 0.000 1.933 208 A HA -0.254 4.067 4.320 0.002 0.000 0.218 208 A C 2.323 179.979 177.584 0.121 0.000 1.175 208 A CA 2.011 54.100 52.037 0.086 0.000 0.628 208 A CB -0.503 18.543 19.000 0.078 0.000 0.814 208 A HN 0.351 nan 8.150 nan 0.000 0.444 209 R N 0.334 120.927 120.500 0.154 0.000 2.066 209 R HA 0.028 4.369 4.340 0.002 0.000 0.232 209 R C 1.804 178.182 176.300 0.130 0.000 1.131 209 R CA 1.733 57.925 56.100 0.152 0.000 0.955 209 R CB -0.972 29.437 30.300 0.181 0.000 0.851 209 R HN 0.469 nan 8.270 nan 0.000 0.432 210 L N -0.197 121.108 121.223 0.137 0.000 2.083 210 L HA -0.021 4.320 4.340 0.002 0.000 0.209 210 L C 2.440 179.520 176.870 0.350 0.000 1.083 210 L CA 1.485 56.496 54.840 0.285 0.000 0.752 210 L CB -0.969 41.272 42.059 0.304 0.000 0.899 210 L HN 0.516 nan 8.230 nan 0.000 0.433 211 G N -0.078 108.876 108.800 0.256 0.000 2.418 211 G HA2 -0.279 3.683 3.960 0.002 0.000 0.217 211 G HA3 -0.279 3.683 3.960 0.002 0.000 0.217 211 G C 1.721 176.758 174.900 0.228 0.000 1.158 211 G CA 0.700 45.954 45.100 0.257 0.000 0.771 211 G HN 0.278 nan 8.290 nan 0.000 0.545 212 K N 0.091 120.595 120.400 0.173 0.000 2.103 212 K HA -0.052 4.269 4.320 0.002 0.000 0.204 212 K C 2.399 179.118 176.600 0.197 0.000 1.052 212 K CA 1.021 57.398 56.287 0.151 0.000 0.945 212 K CB -0.015 32.542 32.500 0.095 0.000 0.722 212 K HN 0.139 nan 8.250 nan 0.000 0.443 213 E N 0.889 121.226 120.200 0.228 0.000 2.051 213 E HA -0.200 4.151 4.350 0.002 0.000 0.192 213 E C 2.023 178.879 176.600 0.427 0.000 0.991 213 E CA 0.842 57.406 56.400 0.273 0.000 0.799 213 E CB -0.274 29.547 29.700 0.202 0.000 0.748 213 E HN 0.259 nan 8.360 nan 0.000 0.449 214 I N 1.983 122.842 120.570 0.482 0.000 2.208 214 I HA -0.272 3.899 4.170 0.002 0.000 0.245 214 I C 0.425 176.573 176.117 0.051 0.000 1.097 214 I CA 0.946 62.374 61.300 0.214 0.000 1.363 214 I CB -0.497 37.497 38.000 -0.011 0.000 1.051 214 I HN 0.144 nan 8.210 nan 0.000 0.413 215 N N 1.921 120.652 118.700 0.052 0.000 2.705 215 N HA -0.260 4.482 4.740 0.002 0.000 0.255 215 N C -0.694 174.508 175.510 -0.513 0.000 1.008 215 N CA 0.656 53.613 53.050 -0.155 0.000 0.742 215 N CB -1.328 37.150 38.487 -0.014 0.000 0.906 215 N HN 0.546 nan 8.380 nan 0.000 0.541 216 N N -0.111 118.132 118.700 -0.762 0.000 2.371 216 N HA 0.342 5.084 4.740 0.002 0.000 0.291 216 N C -2.266 172.771 175.510 -0.788 0.000 1.053 216 N CA -1.587 51.091 53.050 -0.619 0.000 0.870 216 N CB 1.801 40.100 38.487 -0.314 0.000 1.503 216 N HN -0.049 nan 8.380 nan 0.000 0.485 217 P HA -0.033 nan 4.420 nan 0.000 0.231 217 P C 0.290 177.758 177.300 0.280 0.000 1.158 217 P CA 0.987 64.013 63.100 -0.123 0.000 0.763 217 P CB 0.576 32.333 31.700 0.094 0.000 0.805 218 E N -0.311 119.913 120.200 0.040 0.000 2.435 218 E HA 0.027 4.378 4.350 0.002 0.000 0.195 218 E C 0.731 177.358 176.600 0.046 0.000 1.029 218 E CA -0.050 56.380 56.400 0.051 0.000 0.865 218 E CB 0.104 29.781 29.700 -0.037 0.000 0.833 218 E HN 0.108 nan 8.360 nan 0.000 0.510 219 S N -0.052 115.673 115.700 0.040 0.000 2.513 219 S HA 0.102 4.573 4.470 0.002 0.000 0.276 219 S C 1.273 175.931 174.600 0.095 0.000 1.254 219 S CA -0.651 57.558 58.200 0.015 0.000 1.053 219 S CB 1.426 64.621 63.200 -0.009 0.000 0.958 219 S HN -0.057 nan 8.310 nan 0.000 0.491 220 V N 5.561 125.378 119.914 -0.162 0.000 2.358 220 V HA -0.125 3.997 4.120 0.002 0.000 0.246 220 V C 1.524 177.415 176.094 -0.340 0.000 1.047 220 V CA 1.741 63.844 62.300 -0.327 0.000 1.035 220 V CB -1.051 30.322 31.823 -0.750 0.000 0.658 220 V HN 0.965 nan 8.190 nan 0.000 0.452 221 Y N -1.283 119.093 120.300 0.128 0.000 2.516 221 Y HA -0.069 4.482 4.550 0.002 0.000 0.291 221 Y C 2.223 178.158 175.900 0.059 0.000 1.131 221 Y CA 0.414 58.569 58.100 0.092 0.000 1.281 221 Y CB -0.999 37.514 38.460 0.087 0.000 1.013 221 Y HN 0.389 nan 8.280 nan 0.000 0.554 222 Y N -1.259 119.026 120.300 -0.026 0.000 2.184 222 Y HA -0.201 4.350 4.550 0.002 0.000 0.290 222 Y C 1.604 177.340 175.900 -0.273 0.000 1.129 222 Y CA 1.056 59.042 58.100 -0.189 0.000 1.144 222 Y CB -0.733 37.509 38.460 -0.363 0.000 0.995 222 Y HN 0.073 nan 8.280 nan 0.000 0.513 223 W N 0.269 121.449 121.300 -0.200 0.000 2.381 223 W HA -0.043 4.618 4.660 0.002 0.000 0.301 223 W C 2.740 179.105 176.519 -0.257 0.000 1.205 223 W CA 1.576 58.736 57.345 -0.308 0.000 1.285 223 W CB -0.686 28.661 29.460 -0.187 0.000 1.133 223 W HN 0.144 nan 8.180 nan 0.000 0.521 224 A N -0.002 122.860 122.820 0.070 0.000 1.908 224 A HA -0.293 4.028 4.320 0.002 0.000 0.218 224 A C 2.042 179.609 177.584 -0.028 0.000 1.181 224 A CA 1.926 53.993 52.037 0.050 0.000 0.627 224 A CB -1.009 18.089 19.000 0.164 0.000 0.818 224 A HN 0.351 nan 8.150 nan 0.000 0.445 225 Q N 0.170 119.938 119.800 -0.053 0.000 2.050 225 Q HA -0.205 4.136 4.340 0.002 0.000 0.202 225 Q C 1.960 177.815 176.000 -0.241 0.000 0.980 225 Q CA 2.097 57.845 55.803 -0.093 0.000 0.840 225 Q CB -0.281 28.418 28.738 -0.064 0.000 0.898 225 Q HN 0.706 nan 8.270 nan 0.000 0.424 226 K N 0.117 120.290 120.400 -0.378 0.000 2.057 226 K HA -0.085 4.236 4.320 0.002 0.000 0.207 226 K C 1.476 177.763 176.600 -0.523 0.000 1.049 226 K CA 1.271 57.289 56.287 -0.448 0.000 0.931 226 K CB -0.012 32.164 32.500 -0.541 0.000 0.714 226 K HN 0.238 nan 8.250 nan 0.000 0.440 227 N N 0.685 119.170 118.700 -0.359 0.000 2.314 227 N HA -0.003 4.738 4.740 0.002 0.000 0.200 227 N C -0.905 174.431 175.510 -0.290 0.000 1.135 227 N CA 0.283 53.146 53.050 -0.312 0.000 0.835 227 N CB 0.067 38.493 38.487 -0.101 0.000 0.989 227 N HN 0.268 nan 8.380 nan 0.000 0.478 228 H N -0.585 118.479 119.070 -0.010 0.000 2.692 228 H HA -0.142 4.415 4.556 0.002 0.000 0.316 228 H C -0.503 174.826 175.328 0.001 0.000 1.176 228 H CA 0.292 56.337 56.048 -0.005 0.000 1.142 228 H CB -2.027 27.735 29.762 -0.002 0.000 1.475 228 H HN 0.283 nan 8.280 nan 0.000 0.423 229 I N 2.692 123.288 120.570 0.044 0.000 2.328 229 I HA 0.244 4.415 4.170 0.002 0.000 0.287 229 I C -1.832 174.294 176.117 0.016 0.000 1.012 229 I CA -1.972 59.349 61.300 0.036 0.000 1.195 229 I CB 1.325 39.338 38.000 0.023 0.000 1.350 229 I HN -0.006 nan 8.210 nan 0.000 0.464 230 P HA 0.127 nan 4.420 nan 0.000 0.271 230 P C -0.811 176.316 177.300 -0.289 0.000 1.218 230 P CA -0.117 62.869 63.100 -0.191 0.000 0.780 230 P CB 1.606 33.196 31.700 -0.183 0.000 0.901 231 V N 3.781 123.433 119.914 -0.437 0.000 2.444 231 V HA 0.343 4.464 4.120 0.002 0.000 0.294 231 V C -0.180 175.592 176.094 -0.536 0.000 1.022 231 V CA -0.378 61.739 62.300 -0.305 0.000 0.850 231 V CB 0.715 32.461 31.823 -0.128 0.000 0.992 231 V HN 0.346 nan 8.190 nan 0.000 0.426 232 F N 2.225 122.217 119.950 0.069 0.000 2.422 232 F HA 0.710 5.238 4.527 0.002 0.000 0.333 232 F C 0.710 176.511 175.800 0.002 0.000 1.095 232 F CA -0.542 57.501 58.000 0.072 0.000 1.038 232 F CB 2.103 41.208 39.000 0.175 0.000 1.156 232 F HN 0.411 nan 8.300 nan 0.000 0.483 233 S N 3.447 119.222 115.700 0.125 0.000 2.548 233 S HA 0.306 4.777 4.470 0.002 0.000 0.168 233 S C -2.205 172.384 174.600 -0.018 0.000 1.068 233 S CA -0.919 57.282 58.200 0.002 0.000 1.129 233 S CB 0.379 63.549 63.200 -0.049 0.000 1.435 233 S HN 0.273 nan 8.310 nan 0.000 0.410 234 P HA -0.035 nan 4.420 nan 0.000 0.217 234 P C 0.482 177.742 177.300 -0.068 0.000 1.151 234 P CA 1.127 64.163 63.100 -0.105 0.000 0.849 234 P CB 0.209 31.742 31.700 -0.277 0.000 0.787 235 A N -1.184 121.592 122.820 -0.074 0.000 3.290 235 A HA 0.228 4.549 4.320 0.002 0.000 0.297 235 A C 1.114 178.675 177.584 -0.040 0.000 1.285 235 A CA -0.340 51.664 52.037 -0.054 0.000 1.060 235 A CB -1.127 17.835 19.000 -0.062 0.000 1.114 235 A HN 0.045 nan 8.150 nan 0.000 0.601 236 L N 0.725 121.931 121.223 -0.028 0.000 2.353 236 L HA -0.083 4.258 4.340 0.002 0.000 0.220 236 L C 2.372 179.234 176.870 -0.013 0.000 1.133 236 L CA 2.665 57.493 54.840 -0.021 0.000 0.798 236 L CB -0.462 41.587 42.059 -0.017 0.000 0.922 236 L HN 0.611 nan 8.230 nan 0.000 0.445 237 T N -4.792 109.750 114.554 -0.020 0.000 3.085 237 T HA -0.048 4.303 4.350 0.002 0.000 0.263 237 T C 0.981 175.658 174.700 -0.038 0.000 1.127 237 T CA 0.387 62.472 62.100 -0.025 0.000 1.103 237 T CB -0.467 68.384 68.868 -0.029 0.000 0.921 237 T HN 0.229 nan 8.240 nan 0.000 0.510 238 D N 1.808 122.186 120.400 -0.037 0.000 2.688 238 D HA 0.505 5.146 4.640 0.002 0.000 0.228 238 D C 0.566 176.847 176.300 -0.031 0.000 1.116 238 D CA 0.382 54.356 54.000 -0.044 0.000 1.023 238 D CB -0.622 40.152 40.800 -0.044 0.000 1.100 238 D HN 0.610 nan 8.370 nan 0.000 0.487 239 G N -0.504 108.277 108.800 -0.032 0.000 2.336 239 G HA2 0.036 3.997 3.960 0.002 0.000 0.286 239 G HA3 0.036 3.997 3.960 0.002 0.000 0.286 239 G C 0.528 175.430 174.900 0.004 0.000 1.269 239 G CA 0.047 45.138 45.100 -0.014 0.000 0.873 239 G HN 0.034 nan 8.290 nan 0.000 0.494 240 S N -0.974 114.765 115.700 0.065 0.000 2.359 240 S HA -0.066 4.405 4.470 0.002 0.000 0.224 240 S C 2.484 177.254 174.600 0.284 0.000 1.035 240 S CA 2.051 60.358 58.200 0.178 0.000 1.018 240 S CB -0.538 62.885 63.200 0.372 0.000 0.876 240 S HN 0.558 nan 8.310 nan 0.000 0.448 241 L N 0.763 122.197 121.223 0.352 0.000 2.043 241 L HA -0.102 4.239 4.340 0.002 0.000 0.212 241 L C 2.625 179.544 176.870 0.082 0.000 1.075 241 L CA 1.633 56.626 54.840 0.254 0.000 0.752 241 L CB -1.078 41.113 42.059 0.221 0.000 0.891 241 L HN 0.560 nan 8.230 nan 0.000 0.432 242 G N -0.892 107.937 108.800 0.048 0.000 2.421 242 G HA2 -0.296 3.665 3.960 0.002 0.000 0.216 242 G HA3 -0.296 3.665 3.960 0.002 0.000 0.216 242 G C 1.088 175.969 174.900 -0.033 0.000 1.171 242 G CA 0.915 46.011 45.100 -0.006 0.000 0.775 242 G HN 0.346 nan 8.290 nan 0.000 0.543 243 D N 0.497 120.854 120.400 -0.071 0.000 2.116 243 D HA -0.128 4.513 4.640 0.002 0.000 0.193 243 D C 2.626 178.795 176.300 -0.219 0.000 0.998 243 D CA 1.038 54.909 54.000 -0.216 0.000 0.836 243 D CB -0.220 40.514 40.800 -0.110 0.000 0.951 243 D HN 0.154 nan 8.370 nan 0.000 0.449 244 M N 0.014 119.617 119.600 0.005 0.000 2.132 244 M HA -0.043 4.438 4.480 0.002 0.000 0.263 244 M C 2.520 178.860 176.300 0.065 0.000 1.065 244 M CA 0.812 56.160 55.300 0.080 0.000 1.122 244 M CB -0.965 31.628 32.600 -0.012 0.000 1.365 244 M HN 0.073 nan 8.290 nan 0.000 0.411 245 I N -0.475 120.104 120.570 0.015 0.000 2.179 245 I HA -0.320 3.851 4.170 0.002 0.000 0.242 245 I C 2.438 178.621 176.117 0.110 0.000 1.088 245 I CA 1.233 62.548 61.300 0.024 0.000 1.357 245 I CB -0.525 37.470 38.000 -0.007 0.000 1.051 245 I HN 0.094 nan 8.210 nan 0.000 0.409 246 F N 1.847 121.750 119.950 -0.079 0.000 2.043 246 F HA -0.303 4.226 4.527 0.002 0.000 0.297 246 F C 2.174 178.063 175.800 0.148 0.000 1.121 246 F CA 1.764 59.722 58.000 -0.070 0.000 1.199 246 F CB -0.635 38.219 39.000 -0.243 0.000 0.968 246 F HN -0.093 nan 8.300 nan 0.000 0.478 247 F N 0.084 120.089 119.950 0.092 0.000 2.134 247 F HA -0.194 4.334 4.527 0.002 0.000 0.299 247 F C 2.863 178.717 175.800 0.089 0.000 1.097 247 F CA 1.756 59.768 58.000 0.021 0.000 1.264 247 F CB -1.718 37.322 39.000 0.066 0.000 1.001 247 F HN 0.253 nan 8.300 nan 0.000 0.479 248 H N 0.221 119.397 119.070 0.177 0.000 2.421 248 H HA -0.121 4.436 4.556 0.002 0.000 0.298 248 H C 2.247 177.585 175.328 0.016 0.000 1.087 248 H CA 1.576 57.665 56.048 0.069 0.000 1.330 248 H CB 0.019 29.785 29.762 0.007 0.000 1.388 248 H HN 0.323 nan 8.280 nan 0.000 0.526 249 S N -0.384 115.331 115.700 0.025 0.000 2.469 249 S HA -0.145 4.327 4.470 0.002 0.000 0.238 249 S C 1.790 176.235 174.600 -0.258 0.000 0.998 249 S CA 0.626 58.747 58.200 -0.131 0.000 0.957 249 S CB -0.742 62.354 63.200 -0.173 0.000 0.764 249 S HN 0.425 nan 8.310 nan 0.000 0.514 250 Y N 2.744 122.932 120.300 -0.186 0.000 2.243 250 Y HA 0.056 4.607 4.550 0.002 0.000 0.293 250 Y C 2.572 178.378 175.900 -0.158 0.000 1.124 250 Y CA 1.425 59.425 58.100 -0.166 0.000 1.159 250 Y CB -0.141 38.221 38.460 -0.163 0.000 1.008 250 Y HN 0.459 nan 8.280 nan 0.000 0.527 251 K N -0.998 119.370 120.400 -0.054 0.000 2.262 251 K HA -0.012 4.309 4.320 0.002 0.000 0.200 251 K C 0.300 176.785 176.600 -0.191 0.000 1.049 251 K CA 1.199 57.415 56.287 -0.119 0.000 0.979 251 K CB 0.231 32.645 32.500 -0.144 0.000 0.773 251 K HN -0.045 nan 8.250 nan 0.000 0.474 252 N N 1.845 120.359 118.700 -0.310 0.000 2.750 252 N HA 0.283 5.024 4.740 0.002 0.000 0.253 252 N C -2.874 172.541 175.510 -0.158 0.000 1.408 252 N CA -1.806 51.083 53.050 -0.268 0.000 0.780 252 N CB 1.455 39.667 38.487 -0.459 0.000 1.191 252 N HN 0.106 nan 8.380 nan 0.000 0.511 253 P HA 0.314 nan 4.420 nan 0.000 0.274 253 P C 0.694 177.973 177.300 -0.036 0.000 1.246 253 P CA 0.482 63.527 63.100 -0.091 0.000 0.795 253 P CB 1.368 33.002 31.700 -0.110 0.000 1.006 254 G N -0.600 108.187 108.800 -0.021 0.000 2.352 254 G HA2 -0.203 3.758 3.960 0.002 0.000 0.204 254 G HA3 -0.203 3.758 3.960 0.002 0.000 0.204 254 G C -0.163 174.758 174.900 0.036 0.000 1.004 254 G CA -0.087 45.018 45.100 0.009 0.000 0.648 254 G HN 0.623 nan 8.290 nan 0.000 0.491 255 L N 2.309 123.556 121.223 0.041 0.000 2.601 255 L HA 0.517 4.858 4.340 0.002 0.000 0.277 255 L C 0.231 177.131 176.870 0.051 0.000 1.219 255 L CA 0.355 55.224 54.840 0.048 0.000 0.915 255 L CB 0.983 43.045 42.059 0.006 0.000 1.160 255 L HN 0.190 nan 8.230 nan 0.000 0.494 256 V N 7.051 127.021 119.914 0.093 0.000 2.540 256 V HA 0.406 4.527 4.120 0.002 0.000 0.302 256 V C -0.171 175.997 176.094 0.123 0.000 1.035 256 V CA -0.597 61.758 62.300 0.090 0.000 0.873 256 V CB 1.763 33.639 31.823 0.089 0.000 0.992 256 V HN 0.567 nan 8.190 nan 0.000 0.428 257 L N 3.966 125.242 121.223 0.087 0.000 2.324 257 L HA 0.469 4.810 4.340 0.002 0.000 0.274 257 L C -0.660 176.261 176.870 0.085 0.000 1.012 257 L CA -0.426 54.474 54.840 0.100 0.000 0.859 257 L CB 1.576 43.670 42.059 0.057 0.000 1.224 257 L HN 0.651 nan 8.230 nan 0.000 0.429 258 D N 3.095 123.556 120.400 0.101 0.000 2.277 258 D HA 0.205 4.846 4.640 0.002 0.000 0.249 258 D C 1.056 177.408 176.300 0.087 0.000 1.134 258 D CA -0.331 53.717 54.000 0.080 0.000 0.863 258 D CB 1.185 42.031 40.800 0.075 0.000 1.143 258 D HN 0.513 nan 8.370 nan 0.000 0.458 259 I N 1.080 121.692 120.570 0.069 0.000 3.427 259 I HA 0.021 4.193 4.170 0.002 0.000 0.288 259 I C 1.229 177.396 176.117 0.083 0.000 1.249 259 I CA -0.239 61.107 61.300 0.076 0.000 1.421 259 I CB 0.066 38.093 38.000 0.044 0.000 1.086 259 I HN 0.193 nan 8.210 nan 0.000 0.448 260 V N 1.950 121.904 119.914 0.068 0.000 2.261 260 V HA -0.252 3.869 4.120 0.002 0.000 0.246 260 V C 2.745 178.880 176.094 0.068 0.000 1.047 260 V CA 2.434 64.770 62.300 0.059 0.000 1.015 260 V CB -0.803 31.047 31.823 0.045 0.000 0.642 260 V HN 0.461 nan 8.190 nan 0.000 0.446 261 E N 0.651 120.897 120.200 0.077 0.000 2.118 261 E HA -0.246 4.105 4.350 0.002 0.000 0.195 261 E C 1.742 178.415 176.600 0.122 0.000 0.992 261 E CA 1.585 58.036 56.400 0.085 0.000 0.804 261 E CB -0.446 29.303 29.700 0.081 0.000 0.741 261 E HN 0.568 nan 8.360 nan 0.000 0.458 262 D N -0.282 120.216 120.400 0.164 0.000 2.178 262 D HA -0.107 4.534 4.640 0.002 0.000 0.202 262 D C 1.875 178.219 176.300 0.074 0.000 0.974 262 D CA 0.454 54.609 54.000 0.259 0.000 0.841 262 D CB -0.153 40.856 40.800 0.349 0.000 0.953 262 D HN 0.231 nan 8.370 nan 0.000 0.478 263 L N 0.370 121.630 121.223 0.062 0.000 2.046 263 L HA -0.146 4.196 4.340 0.002 0.000 0.208 263 L C 2.334 179.167 176.870 -0.063 0.000 1.077 263 L CA 1.239 56.079 54.840 0.000 0.000 0.747 263 L CB -0.043 42.040 42.059 0.041 0.000 0.896 263 L HN 0.012 nan 8.230 nan 0.000 0.432 264 R N -0.412 120.087 120.500 -0.002 0.000 2.073 264 R HA -0.181 4.160 4.340 0.002 0.000 0.234 264 R C 2.256 178.562 176.300 0.011 0.000 1.134 264 R CA 1.311 57.419 56.100 0.013 0.000 0.952 264 R CB -0.439 29.889 30.300 0.047 0.000 0.850 264 R HN 0.359 nan 8.270 nan 0.000 0.433 265 L N 0.506 121.751 121.223 0.037 0.000 1.970 265 L HA -0.232 4.109 4.340 0.002 0.000 0.212 265 L C 2.615 179.452 176.870 -0.056 0.000 1.071 265 L CA 1.403 56.303 54.840 0.099 0.000 0.751 265 L CB -0.456 41.807 42.059 0.341 0.000 0.889 265 L HN 0.253 nan 8.230 nan 0.000 0.432 266 I N -0.102 120.145 120.570 -0.539 0.000 2.226 266 I HA -0.313 3.858 4.170 0.002 0.000 0.245 266 I C 2.267 178.262 176.117 -0.203 0.000 1.100 266 I CA 1.327 62.249 61.300 -0.630 0.000 1.374 266 I CB -0.105 37.196 38.000 -1.165 0.000 1.057 266 I HN 0.367 nan 8.210 nan 0.000 0.413 267 N N 0.595 119.175 118.700 -0.200 0.000 2.069 267 N HA -0.189 4.552 4.740 0.002 0.000 0.191 267 N C 1.835 177.321 175.510 -0.041 0.000 1.031 267 N CA 2.260 55.233 53.050 -0.128 0.000 0.852 267 N CB -0.779 37.637 38.487 -0.118 0.000 1.018 267 N HN 0.523 nan 8.380 nan 0.000 0.423 268 T N -1.428 113.151 114.554 0.041 0.000 2.915 268 T HA -0.049 4.302 4.350 0.002 0.000 0.269 268 T C 1.673 176.505 174.700 0.221 0.000 1.071 268 T CA 0.733 62.933 62.100 0.167 0.000 1.132 268 T CB -0.074 68.994 68.868 0.334 0.000 0.878 268 T HN 0.012 nan 8.240 nan 0.000 0.479 269 Q N 1.213 121.126 119.800 0.187 0.000 2.096 269 Q HA 0.035 4.376 4.340 0.002 0.000 0.204 269 Q C 2.710 178.873 176.000 0.272 0.000 0.982 269 Q CA 1.951 57.891 55.803 0.229 0.000 0.850 269 Q CB -0.818 28.064 28.738 0.240 0.000 0.901 269 Q HN 0.746 nan 8.270 nan 0.000 0.422 270 A N 0.441 123.415 122.820 0.257 0.000 1.874 270 A HA -0.077 4.244 4.320 0.002 0.000 0.214 270 A C 2.183 179.773 177.584 0.009 0.000 1.189 270 A CA 0.768 52.921 52.037 0.194 0.000 0.615 270 A CB -0.602 18.389 19.000 -0.014 0.000 0.830 270 A HN 0.298 nan 8.150 nan 0.000 0.443 271 I N -1.498 118.986 120.570 -0.143 0.000 2.194 271 I HA -0.260 3.911 4.170 0.002 0.000 0.246 271 I C 1.350 177.136 176.117 -0.552 0.000 1.093 271 I CA 1.399 62.448 61.300 -0.419 0.000 1.355 271 I CB -0.272 37.315 38.000 -0.688 0.000 1.046 271 I HN 0.296 nan 8.210 nan 0.000 0.413 272 F N 0.903 120.887 119.950 0.057 0.000 2.660 272 F HA 0.365 4.893 4.527 0.002 0.000 0.302 272 F C 1.141 176.977 175.800 0.060 0.000 1.103 272 F CA -0.522 57.508 58.000 0.050 0.000 1.340 272 F CB -0.596 38.429 39.000 0.041 0.000 1.048 272 F HN -0.148 nan 8.300 nan 0.000 0.551 273 A N 0.366 123.274 122.820 0.147 0.000 2.388 273 A HA 0.305 4.626 4.320 0.002 0.000 0.257 273 A C 1.474 179.126 177.584 0.113 0.000 1.095 273 A CA -0.442 51.680 52.037 0.142 0.000 0.791 273 A CB 0.667 19.768 19.000 0.168 0.000 1.029 273 A HN 0.085 nan 8.150 nan 0.000 0.489 274 K N 0.037 120.502 120.400 0.108 0.000 2.228 274 K HA 0.031 4.352 4.320 0.002 0.000 0.202 274 K C 0.421 177.074 176.600 0.089 0.000 1.051 274 K CA 1.014 57.355 56.287 0.090 0.000 0.960 274 K CB -0.564 31.985 32.500 0.081 0.000 0.743 274 K HN 0.752 nan 8.250 nan 0.000 0.458 275 C N 0.103 119.472 119.300 0.115 0.000 3.302 275 C HA 0.488 4.949 4.460 0.002 0.000 0.347 275 C C -1.161 173.944 174.990 0.191 0.000 1.218 275 C CA -0.479 58.623 59.018 0.139 0.000 1.234 275 C CB 1.177 29.014 27.740 0.161 0.000 1.551 275 C HN 0.537 nan 8.230 nan 0.000 0.501 276 T N 1.520 116.209 114.554 0.225 0.000 2.906 276 T HA 0.884 5.235 4.350 0.002 0.000 0.295 276 T C -0.301 174.617 174.700 0.364 0.000 1.061 276 T CA 0.087 62.371 62.100 0.307 0.000 1.000 276 T CB 1.741 70.817 68.868 0.347 0.000 1.103 276 T HN 1.976 nan 8.240 nan 0.000 0.486 277 G N 1.576 110.599 108.800 0.371 0.000 2.638 277 G HA2 0.620 4.581 3.960 0.002 0.000 0.302 277 G HA3 0.620 4.581 3.960 0.002 0.000 0.302 277 G C -1.047 174.024 174.900 0.284 0.000 1.365 277 G CA -1.079 44.220 45.100 0.331 0.000 0.987 277 G HN 0.811 nan 8.290 nan 0.000 0.495 278 M N 2.345 122.038 119.600 0.155 0.000 2.243 278 M HA 0.477 4.958 4.480 0.002 0.000 0.324 278 M C -0.913 175.372 176.300 -0.025 0.000 1.031 278 M CA -0.443 54.897 55.300 0.067 0.000 0.949 278 M CB 2.431 34.969 32.600 -0.103 0.000 1.615 278 M HN 0.221 nan 8.290 nan 0.000 0.430 279 I N 5.293 125.895 120.570 0.054 0.000 2.420 279 I HA 0.476 4.647 4.170 0.002 0.000 0.282 279 I C -0.941 175.184 176.117 0.013 0.000 1.019 279 I CA -0.403 60.927 61.300 0.050 0.000 1.130 279 I CB 1.146 39.274 38.000 0.214 0.000 1.262 279 I HN 0.664 nan 8.210 nan 0.000 0.454 280 I N 7.053 127.580 120.570 -0.072 0.000 2.418 280 I HA 0.387 4.559 4.170 0.002 0.000 0.287 280 I C -0.528 175.618 176.117 0.049 0.000 1.008 280 I CA -0.566 60.738 61.300 0.008 0.000 1.104 280 I CB 1.802 39.831 38.000 0.048 0.000 1.264 280 I HN 0.322 nan 8.210 nan 0.000 0.438 281 L N 6.647 127.878 121.223 0.012 0.000 2.262 281 L HA 0.787 5.128 4.340 0.002 0.000 0.288 281 L C 0.748 177.648 176.870 0.050 0.000 1.035 281 L CA -0.348 54.487 54.840 -0.007 0.000 0.820 281 L CB 0.766 42.737 42.059 -0.147 0.000 1.204 281 L HN 0.934 nan 8.230 nan 0.000 0.424 282 G N 2.400 111.236 108.800 0.061 0.000 2.660 282 G HA2 0.084 4.045 3.960 0.002 0.000 0.247 282 G HA3 0.084 4.045 3.960 0.002 0.000 0.247 282 G C -0.238 174.695 174.900 0.054 0.000 1.328 282 G CA -0.381 44.750 45.100 0.052 0.000 0.884 282 G HN 0.951 nan 8.290 nan 0.000 0.531 283 G N -2.320 106.500 108.800 0.033 0.000 3.264 283 G HA2 0.982 4.943 3.960 0.002 0.000 0.168 283 G HA3 0.982 4.943 3.960 0.002 0.000 0.168 283 G C 1.214 176.125 174.900 0.019 0.000 1.145 283 G CA 1.219 46.334 45.100 0.024 0.000 0.855 283 G HN 2.766 nan 8.290 nan 0.000 0.629 284 G N -1.700 107.102 108.800 0.004 0.000 2.553 284 G HA2 -0.093 3.868 3.960 0.002 0.000 0.242 284 G HA3 -0.093 3.868 3.960 0.002 0.000 0.242 284 G C 1.116 176.023 174.900 0.012 0.000 1.277 284 G CA 0.729 45.825 45.100 -0.007 0.000 0.910 284 G HN 1.408 nan 8.290 nan 0.000 0.576 285 V N 0.361 120.269 119.914 -0.010 0.000 2.324 285 V HA -0.236 3.885 4.120 0.002 0.000 0.250 285 V C 3.144 179.269 176.094 0.053 0.000 1.060 285 V CA 2.689 64.988 62.300 -0.002 0.000 1.042 285 V CB -1.002 30.783 31.823 -0.062 0.000 0.650 285 V HN 0.762 nan 8.190 nan 0.000 0.450 286 V N -0.182 119.747 119.914 0.025 0.000 2.252 286 V HA -0.364 3.757 4.120 0.002 0.000 0.249 286 V C 2.430 178.570 176.094 0.078 0.000 1.056 286 V CA 2.655 64.977 62.300 0.037 0.000 1.022 286 V CB -0.685 31.123 31.823 -0.025 0.000 0.641 286 V HN 0.564 nan 8.190 nan 0.000 0.445 287 K N -1.040 119.407 120.400 0.079 0.000 2.026 287 K HA -0.235 4.086 4.320 0.002 0.000 0.208 287 K C 2.415 179.059 176.600 0.073 0.000 1.048 287 K CA 1.654 58.003 56.287 0.102 0.000 0.929 287 K CB -0.345 32.221 32.500 0.110 0.000 0.713 287 K HN 0.579 nan 8.250 nan 0.000 0.439 288 H N -0.478 118.586 119.070 -0.009 0.000 2.353 288 H HA -0.158 4.399 4.556 0.002 0.000 0.300 288 H C 2.034 177.345 175.328 -0.029 0.000 1.090 288 H CA 2.082 58.097 56.048 -0.054 0.000 1.327 288 H CB 0.036 29.747 29.762 -0.086 0.000 1.383 288 H HN 0.350 nan 8.280 nan 0.000 0.508 289 H N 0.452 119.529 119.070 0.011 0.000 2.352 289 H HA -0.072 4.485 4.556 0.002 0.000 0.299 289 H C 2.556 177.798 175.328 -0.144 0.000 1.097 289 H CA 1.888 57.914 56.048 -0.038 0.000 1.311 289 H CB -0.269 29.496 29.762 0.004 0.000 1.377 289 H HN 0.325 nan 8.280 nan 0.000 0.504 290 I N -0.464 120.045 120.570 -0.102 0.000 2.252 290 I HA -0.229 3.942 4.170 0.002 0.000 0.245 290 I C 2.645 178.532 176.117 -0.384 0.000 1.102 290 I CA 1.012 62.154 61.300 -0.264 0.000 1.385 290 I CB -0.463 37.457 38.000 -0.134 0.000 1.064 290 I HN 0.318 nan 8.210 nan 0.000 0.414 291 A N 0.434 123.083 122.820 -0.285 0.000 1.972 291 A HA -0.245 4.076 4.320 0.002 0.000 0.219 291 A C 2.125 179.493 177.584 -0.360 0.000 1.169 291 A CA 1.915 53.778 52.037 -0.291 0.000 0.635 291 A CB -0.941 17.912 19.000 -0.245 0.000 0.810 291 A HN 0.521 nan 8.150 nan 0.000 0.446 292 N N -0.327 118.109 118.700 -0.440 0.000 2.270 292 N HA -0.050 4.691 4.740 0.002 0.000 0.181 292 N C 1.899 177.220 175.510 -0.315 0.000 1.016 292 N CA 0.810 53.634 53.050 -0.377 0.000 0.870 292 N CB -0.113 38.164 38.487 -0.350 0.000 0.979 292 N HN 0.431 nan 8.380 nan 0.000 0.431 293 A N 1.231 123.814 122.820 -0.396 0.000 1.898 293 A HA -0.092 4.230 4.320 0.002 0.000 0.216 293 A C 1.895 179.288 177.584 -0.319 0.000 1.181 293 A CA 1.037 52.849 52.037 -0.375 0.000 0.620 293 A CB -0.430 18.291 19.000 -0.464 0.000 0.819 293 A HN 0.360 nan 8.150 nan 0.000 0.442 294 N N -0.209 118.267 118.700 -0.373 0.000 2.396 294 N HA -0.050 4.691 4.740 0.002 0.000 0.180 294 N C 1.656 177.066 175.510 -0.168 0.000 1.028 294 N CA 0.760 53.645 53.050 -0.275 0.000 0.893 294 N CB -0.186 38.121 38.487 -0.300 0.000 0.967 294 N HN 0.537 nan 8.380 nan 0.000 0.440 295 L N 0.886 122.012 121.223 -0.162 0.000 2.131 295 L HA -0.084 4.257 4.340 0.002 0.000 0.210 295 L C 2.031 178.850 176.870 -0.085 0.000 1.092 295 L CA 0.784 55.569 54.840 -0.093 0.000 0.759 295 L CB -0.086 41.927 42.059 -0.077 0.000 0.903 295 L HN 0.095 nan 8.230 nan 0.000 0.435 296 M N 0.003 119.533 119.600 -0.116 0.000 2.435 296 M HA -0.183 4.298 4.480 0.002 0.000 0.262 296 M C 1.789 178.020 176.300 -0.115 0.000 1.065 296 M CA 1.471 56.703 55.300 -0.112 0.000 1.076 296 M CB -0.917 31.602 32.600 -0.135 0.000 1.403 296 M HN 0.441 nan 8.290 nan 0.000 0.454 297 R N -1.058 119.379 120.500 -0.106 0.000 2.509 297 R HA 0.212 4.553 4.340 0.002 0.000 0.300 297 R C 0.172 176.434 176.300 -0.064 0.000 0.985 297 R CA 0.160 56.205 56.100 -0.093 0.000 1.092 297 R CB -0.206 30.046 30.300 -0.081 0.000 1.237 297 R HN 0.146 nan 8.270 nan 0.000 0.546 298 N N 0.013 118.678 118.700 -0.057 0.000 2.901 298 N HA -0.149 4.592 4.740 0.002 0.000 0.248 298 N C -0.456 175.034 175.510 -0.034 0.000 1.044 298 N CA 1.365 54.392 53.050 -0.038 0.000 0.847 298 N CB -1.013 37.455 38.487 -0.032 0.000 1.127 298 N HN 0.855 nan 8.380 nan 0.000 0.562 299 G N -2.089 106.682 108.800 -0.048 0.000 2.528 299 G HA2 0.521 4.482 3.960 0.002 0.000 0.681 299 G HA3 0.521 4.482 3.960 0.002 0.000 0.681 299 G C -0.329 174.541 174.900 -0.050 0.000 1.340 299 G CA 0.067 45.140 45.100 -0.045 0.000 0.855 299 G HN 0.978 nan 8.290 nan 0.000 0.649 300 A N 0.380 123.169 122.820 -0.050 0.000 2.351 300 A HA 0.647 4.968 4.320 0.002 0.000 0.257 300 A C 1.115 178.671 177.584 -0.046 0.000 1.087 300 A CA 0.588 52.609 52.037 -0.028 0.000 0.798 300 A CB 0.379 19.365 19.000 -0.023 0.000 1.033 300 A HN 0.675 nan 8.150 nan 0.000 0.488 301 D N -0.759 119.608 120.400 -0.055 0.000 2.271 301 D HA 0.072 4.713 4.640 0.002 0.000 0.206 301 D C -0.632 175.354 176.300 -0.524 0.000 0.967 301 D CA 1.589 55.414 54.000 -0.292 0.000 0.867 301 D CB 0.139 40.748 40.800 -0.318 0.000 0.960 301 D HN 0.600 nan 8.370 nan 0.000 0.509 302 Y N -0.482 119.835 120.300 0.029 0.000 2.553 302 Y HA 0.560 5.111 4.550 0.002 0.000 0.347 302 Y C -0.459 175.438 175.900 -0.005 0.000 1.019 302 Y CA -1.284 56.829 58.100 0.020 0.000 1.032 302 Y CB 2.309 40.784 38.460 0.025 0.000 1.284 302 Y HN -0.211 nan 8.280 nan 0.000 0.466 303 A N 1.518 124.418 122.820 0.133 0.000 2.456 303 A HA 0.756 5.077 4.320 0.002 0.000 0.288 303 A C -2.129 175.412 177.584 -0.071 0.000 1.042 303 A CA -0.592 51.414 52.037 -0.050 0.000 0.738 303 A CB 0.948 19.920 19.000 -0.046 0.000 1.266 303 A HN 0.483 nan 8.150 nan 0.000 0.407 304 V N 3.147 122.946 119.914 -0.191 0.000 2.483 304 V HA 0.561 4.682 4.120 0.002 0.000 0.297 304 V C -1.359 174.628 176.094 -0.179 0.000 1.027 304 V CA -0.399 61.867 62.300 -0.058 0.000 0.855 304 V CB 1.325 33.174 31.823 0.043 0.000 0.995 304 V HN 0.795 nan 8.190 nan 0.000 0.424 305 Y N 4.475 124.814 120.300 0.065 0.000 2.446 305 Y HA 0.721 5.273 4.550 0.002 0.000 0.345 305 Y C 0.026 175.946 175.900 0.033 0.000 0.984 305 Y CA -0.974 57.146 58.100 0.033 0.000 1.058 305 Y CB 2.156 40.606 38.460 -0.016 0.000 1.220 305 Y HN 0.416 nan 8.280 nan 0.000 0.455 306 I N 3.740 124.426 120.570 0.193 0.000 2.493 306 I HA 0.322 4.493 4.170 0.002 0.000 0.279 306 I C -1.355 174.814 176.117 0.087 0.000 1.045 306 I CA -0.488 60.896 61.300 0.139 0.000 1.106 306 I CB 1.191 39.294 38.000 0.172 0.000 1.216 306 I HN 0.786 nan 8.210 nan 0.000 0.459 307 N N 1.795 120.508 118.700 0.023 0.000 2.591 307 N HA 0.333 5.074 4.740 0.002 0.000 0.263 307 N C 0.156 175.647 175.510 -0.032 0.000 1.308 307 N CA -0.685 52.365 53.050 0.000 0.000 0.837 307 N CB 1.608 40.093 38.487 -0.003 0.000 1.548 307 N HN 0.253 nan 8.380 nan 0.000 0.493 308 T N -2.701 111.865 114.554 0.020 0.000 3.107 308 T HA 0.400 4.751 4.350 0.002 0.000 0.249 308 T C 0.844 175.587 174.700 0.072 0.000 1.096 308 T CA 0.055 62.193 62.100 0.063 0.000 1.012 308 T CB -0.351 68.561 68.868 0.073 0.000 0.977 308 T HN 0.754 nan 8.240 nan 0.000 0.527 309 A N 1.699 124.530 122.820 0.018 0.000 2.425 309 A HA 0.538 4.860 4.320 0.002 0.000 0.242 309 A C 0.230 177.862 177.584 0.079 0.000 1.077 309 A CA -0.440 51.614 52.037 0.029 0.000 0.781 309 A CB 0.326 19.311 19.000 -0.024 0.000 1.020 309 A HN 0.400 nan 8.150 nan 0.000 0.494 310 Q N -0.151 119.725 119.800 0.126 0.000 2.348 310 Q HA 0.221 4.562 4.340 0.002 0.000 0.271 310 Q C 0.670 176.737 176.000 0.112 0.000 1.067 310 Q CA -0.252 55.692 55.803 0.234 0.000 0.839 310 Q CB 1.700 30.697 28.738 0.431 0.000 1.354 310 Q HN 0.978 nan 8.270 nan 0.000 0.447 311 E N 0.965 121.262 120.200 0.162 0.000 2.216 311 E HA -0.155 4.196 4.350 0.002 0.000 0.192 311 E C 1.317 177.943 176.600 0.043 0.000 0.988 311 E CA 0.873 57.318 56.400 0.075 0.000 0.834 311 E CB -0.468 29.295 29.700 0.106 0.000 0.772 311 E HN 0.578 nan 8.360 nan 0.000 0.479 312 F N 3.642 123.613 119.950 0.035 0.000 2.184 312 F HA -0.216 4.311 4.527 0.000 0.000 0.301 312 F C 1.351 177.163 175.800 0.020 0.000 1.076 312 F CA 1.621 59.636 58.000 0.024 0.000 1.295 312 F CB -0.678 38.334 39.000 0.019 0.000 1.026 312 F HN 0.028 nan 8.300 nan 0.000 0.494 313 D N -0.830 119.086 120.400 -0.807 0.000 2.340 313 D HA 0.184 4.825 4.640 0.002 0.000 0.220 313 D C 1.844 177.998 176.300 -0.243 0.000 1.039 313 D CA 0.465 54.127 54.000 -0.563 0.000 0.866 313 D CB -0.430 39.914 40.800 -0.760 0.000 0.913 313 D HN 0.565 nan 8.370 nan 0.000 0.523 314 G N 0.401 109.107 108.800 -0.156 0.000 2.155 314 G HA2 -0.301 3.660 3.960 0.002 0.000 0.257 314 G HA3 -0.301 3.660 3.960 0.002 0.000 0.257 314 G C 0.394 175.251 174.900 -0.073 0.000 0.983 314 G CA 0.580 45.638 45.100 -0.069 0.000 0.676 314 G HN 0.847 nan 8.290 nan 0.000 0.528 315 S N -0.957 114.671 115.700 -0.119 0.000 2.603 315 S HA 0.512 4.983 4.470 0.002 0.000 0.268 315 S C 0.927 175.484 174.600 -0.071 0.000 1.317 315 S CA 0.601 58.741 58.200 -0.101 0.000 1.012 315 S CB 1.948 65.071 63.200 -0.128 0.000 0.926 315 S HN 0.261 nan 8.310 nan 0.000 0.539 316 D N 1.685 122.045 120.400 -0.067 0.000 2.103 316 D HA -0.068 4.573 4.640 0.002 0.000 0.199 316 D C 1.951 178.214 176.300 -0.062 0.000 0.978 316 D CA 1.654 55.622 54.000 -0.054 0.000 0.829 316 D CB -0.223 40.545 40.800 -0.053 0.000 0.981 316 D HN 0.557 nan 8.370 nan 0.000 0.464 317 S N -0.651 115.012 115.700 -0.061 0.000 2.372 317 S HA -0.155 4.317 4.470 0.002 0.000 0.227 317 S C 1.943 176.493 174.600 -0.084 0.000 1.044 317 S CA 1.363 59.527 58.200 -0.059 0.000 1.050 317 S CB -0.643 62.530 63.200 -0.046 0.000 0.901 317 S HN 0.484 nan 8.310 nan 0.000 0.447 318 G N 0.435 109.186 108.800 -0.081 0.000 2.985 318 G HA2 0.438 4.399 3.960 0.002 0.000 0.209 318 G HA3 0.438 4.399 3.960 0.002 0.000 0.209 318 G C 0.245 175.106 174.900 -0.065 0.000 1.165 318 G CA 0.279 45.337 45.100 -0.069 0.000 0.776 318 G HN 0.617 nan 8.290 nan 0.000 0.541 319 A N 0.850 123.620 122.820 -0.083 0.000 2.488 319 A HA 0.514 4.835 4.320 0.002 0.000 0.249 319 A C 0.685 178.196 177.584 -0.121 0.000 1.083 319 A CA -0.428 51.571 52.037 -0.064 0.000 0.768 319 A CB 0.284 19.258 19.000 -0.043 0.000 1.017 319 A HN 0.413 nan 8.150 nan 0.000 0.496 320 R N 2.710 123.179 120.500 -0.051 0.000 2.694 320 R HA 0.123 4.464 4.340 0.002 0.000 0.268 320 R C -1.686 174.552 176.300 -0.103 0.000 1.061 320 R CA -1.167 54.897 56.100 -0.059 0.000 1.133 320 R CB 0.088 30.417 30.300 0.049 0.000 1.020 320 R HN 0.482 nan 8.270 nan 0.000 0.475 321 P HA -0.201 nan 4.420 nan 0.000 0.217 321 P C 0.530 177.848 177.300 0.030 0.000 1.148 321 P CA 1.291 64.346 63.100 -0.075 0.000 0.828 321 P CB 0.161 31.898 31.700 0.062 0.000 0.783 322 D N -0.640 119.786 120.400 0.044 0.000 2.221 322 D HA -0.198 4.443 4.640 0.002 0.000 0.204 322 D C 1.903 178.246 176.300 0.072 0.000 0.982 322 D CA 0.939 54.975 54.000 0.059 0.000 0.857 322 D CB -0.323 40.511 40.800 0.056 0.000 0.934 322 D HN 0.218 nan 8.370 nan 0.000 0.475 323 E N -0.681 119.565 120.200 0.077 0.000 2.106 323 E HA -0.138 4.213 4.350 0.002 0.000 0.192 323 E C 1.924 178.667 176.600 0.238 0.000 0.984 323 E CA 0.799 57.282 56.400 0.139 0.000 0.806 323 E CB -0.074 29.707 29.700 0.135 0.000 0.750 323 E HN 0.312 nan 8.360 nan 0.000 0.458 324 A N 0.535 123.448 122.820 0.154 0.000 1.972 324 A HA -0.112 4.209 4.320 0.002 0.000 0.219 324 A C 2.343 180.035 177.584 0.181 0.000 1.169 324 A CA 1.089 53.224 52.037 0.163 0.000 0.635 324 A CB -0.488 18.555 19.000 0.072 0.000 0.810 324 A HN 0.205 nan 8.150 nan 0.000 0.446 325 V N 0.966 120.955 119.914 0.124 0.000 2.343 325 V HA -0.260 3.861 4.120 0.002 0.000 0.247 325 V C 3.009 179.149 176.094 0.076 0.000 1.051 325 V CA 2.378 64.729 62.300 0.084 0.000 1.036 325 V CB -0.925 30.932 31.823 0.057 0.000 0.654 325 V HN 0.836 nan 8.190 nan 0.000 0.451 326 S N -1.379 114.364 115.700 0.072 0.000 2.419 326 S HA -0.251 4.220 4.470 0.002 0.000 0.233 326 S C 1.605 176.155 174.600 -0.084 0.000 1.016 326 S CA 1.461 59.644 58.200 -0.028 0.000 0.974 326 S CB -0.703 62.445 63.200 -0.086 0.000 0.786 326 S HN 0.701 nan 8.310 nan 0.000 0.492 327 W N 1.520 122.809 121.300 -0.018 0.000 2.658 327 W HA 0.405 5.066 4.660 0.001 0.000 0.263 327 W C 1.927 178.426 176.519 -0.034 0.000 1.274 327 W CA 0.563 57.894 57.345 -0.023 0.000 1.343 327 W CB -0.239 29.205 29.460 -0.028 0.000 1.106 327 W HN 0.521 nan 8.180 nan 0.000 0.615 328 G N -0.155 108.745 108.800 0.167 0.000 2.159 328 G HA2 -0.312 3.649 3.960 0.002 0.000 0.227 328 G HA3 -0.312 3.649 3.960 0.002 0.000 0.227 328 G C 1.069 176.002 174.900 0.055 0.000 0.986 328 G CA 0.414 45.563 45.100 0.080 0.000 0.651 328 G HN 0.301 nan 8.290 nan 0.000 0.523 329 K N -0.564 119.881 120.400 0.075 0.000 2.228 329 K HA 0.323 4.644 4.320 0.002 0.000 0.202 329 K C 0.943 177.537 176.600 -0.010 0.000 1.051 329 K CA 0.809 57.093 56.287 -0.006 0.000 0.960 329 K CB 0.325 32.799 32.500 -0.042 0.000 0.743 329 K HN 0.522 nan 8.250 nan 0.000 0.458 330 I N 0.994 121.580 120.570 0.027 0.000 2.545 330 I HA 0.224 4.395 4.170 0.002 0.000 0.292 330 I C -0.346 175.776 176.117 0.008 0.000 1.040 330 I CA -1.056 60.258 61.300 0.023 0.000 1.068 330 I CB 2.106 40.145 38.000 0.066 0.000 1.251 330 I HN -0.097 nan 8.210 nan 0.000 0.424 331 R N 3.028 123.516 120.500 -0.019 0.000 2.570 331 R HA 0.079 4.420 4.340 0.002 0.000 0.277 331 R C 1.027 177.316 176.300 -0.019 0.000 1.039 331 R CA -0.147 55.935 56.100 -0.029 0.000 1.065 331 R CB 0.839 31.103 30.300 -0.060 0.000 0.964 331 R HN 0.496 nan 8.270 nan 0.000 0.428 332 V N 2.764 122.670 119.914 -0.013 0.000 2.469 332 V HA -0.253 3.868 4.120 0.002 0.000 0.251 332 V C 1.620 177.707 176.094 -0.012 0.000 1.064 332 V CA 2.306 64.603 62.300 -0.006 0.000 1.066 332 V CB -0.538 31.281 31.823 -0.007 0.000 0.667 332 V HN 0.887 nan 8.190 nan 0.000 0.461 333 D N -0.096 120.287 120.400 -0.027 0.000 2.340 333 D HA 0.120 4.761 4.640 0.002 0.000 0.220 333 D C 0.953 177.222 176.300 -0.052 0.000 1.039 333 D CA 0.658 54.638 54.000 -0.034 0.000 0.866 333 D CB 0.303 41.079 40.800 -0.041 0.000 0.913 333 D HN 0.442 nan 8.370 nan 0.000 0.523 334 A N 0.624 123.408 122.820 -0.060 0.000 2.310 334 A HA 0.268 4.590 4.320 0.002 0.000 0.260 334 A C 0.158 177.730 177.584 -0.020 0.000 1.112 334 A CA -0.299 51.688 52.037 -0.083 0.000 0.804 334 A CB 0.414 19.365 19.000 -0.083 0.000 1.081 334 A HN 0.141 nan 8.150 nan 0.000 0.499 335 Q N 0.691 120.493 119.800 0.004 0.000 3.122 335 Q HA 0.251 4.592 4.340 0.002 0.000 0.282 335 Q C -2.578 173.474 176.000 0.088 0.000 0.947 335 Q CA -1.713 54.120 55.803 0.050 0.000 0.812 335 Q CB 1.352 30.123 28.738 0.054 0.000 1.333 335 Q HN 0.603 nan 8.270 nan 0.000 0.430 336 P HA 0.071 nan 4.420 nan 0.000 0.269 336 P C -0.511 176.890 177.300 0.169 0.000 1.215 336 P CA -0.072 63.123 63.100 0.159 0.000 0.780 336 P CB 1.344 33.168 31.700 0.207 0.000 0.898 337 V N 2.585 122.618 119.914 0.199 0.000 2.577 337 V HA 0.377 4.498 4.120 0.002 0.000 0.303 337 V C 0.106 176.347 176.094 0.244 0.000 1.042 337 V CA -0.571 61.842 62.300 0.187 0.000 0.872 337 V CB 1.841 33.744 31.823 0.134 0.000 0.998 337 V HN 0.550 nan 8.190 nan 0.000 0.423 338 K N 3.735 124.258 120.400 0.206 0.000 2.358 338 K HA 0.717 5.038 4.320 0.002 0.000 0.260 338 K C -1.455 175.233 176.600 0.147 0.000 0.956 338 K CA -0.488 55.881 56.287 0.137 0.000 0.834 338 K CB 1.959 34.412 32.500 -0.078 0.000 1.102 338 K HN 0.492 nan 8.250 nan 0.000 0.431 339 V N 5.567 125.569 119.914 0.146 0.000 2.350 339 V HA 0.195 4.316 4.120 0.002 0.000 0.276 339 V C -0.833 175.357 176.094 0.160 0.000 1.028 339 V CA -0.709 61.723 62.300 0.220 0.000 0.860 339 V CB 0.467 32.437 31.823 0.245 0.000 0.990 339 V HN 0.636 nan 8.190 nan 0.000 0.453 340 Y N 4.230 124.595 120.300 0.108 0.000 2.616 340 Y HA 0.601 5.152 4.550 0.001 0.000 0.350 340 Y C 0.643 176.586 175.900 0.073 0.000 1.119 340 Y CA 0.139 58.288 58.100 0.083 0.000 1.467 340 Y CB 0.326 38.825 38.460 0.065 0.000 1.287 340 Y HN 0.790 nan 8.280 nan 0.000 0.504 341 A N 1.440 124.361 122.820 0.168 0.000 2.586 341 A HA 0.384 4.705 4.320 0.002 0.000 0.291 341 A C -1.603 176.042 177.584 0.101 0.000 1.062 341 A CA -1.058 51.053 52.037 0.124 0.000 0.666 341 A CB 0.881 19.945 19.000 0.107 0.000 1.281 341 A HN 0.321 nan 8.150 nan 0.000 0.421 342 D N 1.284 121.734 120.400 0.085 0.000 2.358 342 D HA 0.431 5.072 4.640 0.002 0.000 0.258 342 D C 1.266 177.625 176.300 0.097 0.000 1.223 342 D CA 0.620 54.670 54.000 0.084 0.000 0.886 342 D CB 1.419 42.265 40.800 0.077 0.000 1.120 342 D HN 0.742 nan 8.370 nan 0.000 0.482 343 A N 3.244 126.128 122.820 0.105 0.000 2.178 343 A HA -0.144 4.177 4.320 0.002 0.000 0.218 343 A C 2.075 179.752 177.584 0.156 0.000 1.157 343 A CA 1.560 53.680 52.037 0.138 0.000 0.689 343 A CB -0.464 18.588 19.000 0.087 0.000 0.787 343 A HN 0.623 nan 8.150 nan 0.000 0.465 344 S N -1.130 114.638 115.700 0.113 0.000 2.428 344 S HA -0.024 4.447 4.470 0.002 0.000 0.230 344 S C 1.603 176.257 174.600 0.089 0.000 1.014 344 S CA 1.215 59.476 58.200 0.101 0.000 0.957 344 S CB -0.214 63.034 63.200 0.081 0.000 0.784 344 S HN 0.301 nan 8.310 nan 0.000 0.499 345 L N 0.975 122.246 121.223 0.080 0.000 2.298 345 L HA 0.403 4.744 4.340 0.002 0.000 0.209 345 L C 2.250 179.142 176.870 0.036 0.000 1.084 345 L CA 0.868 55.735 54.840 0.044 0.000 0.816 345 L CB -0.343 41.732 42.059 0.026 0.000 0.967 345 L HN 0.231 nan 8.230 nan 0.000 0.460 346 V N -1.586 118.382 119.914 0.089 0.000 2.575 346 V HA -0.126 3.995 4.120 0.002 0.000 0.242 346 V C 2.179 178.438 176.094 0.274 0.000 1.045 346 V CA 0.866 63.242 62.300 0.127 0.000 1.065 346 V CB -0.547 31.379 31.823 0.172 0.000 0.717 346 V HN 0.293 nan 8.190 nan 0.000 0.467 347 F N 2.224 122.246 119.950 0.120 0.000 2.120 347 F HA -0.085 4.443 4.527 0.002 0.000 0.300 347 F C -0.281 175.586 175.800 0.112 0.000 1.095 347 F CA 1.690 59.765 58.000 0.125 0.000 1.249 347 F CB -1.489 37.557 39.000 0.076 0.000 0.995 347 F HN 0.252 nan 8.300 nan 0.000 0.480 348 P HA -0.112 nan 4.420 nan 0.000 0.221 348 P C 1.912 179.172 177.300 -0.067 0.000 1.150 348 P CA 1.453 64.484 63.100 -0.115 0.000 0.800 348 P CB -0.057 31.614 31.700 -0.048 0.000 0.787 349 L N -1.625 119.624 121.223 0.044 0.000 2.072 349 L HA -0.103 4.238 4.340 0.002 0.000 0.205 349 L C 2.310 179.365 176.870 0.308 0.000 1.079 349 L CA 0.808 55.736 54.840 0.145 0.000 0.752 349 L CB -1.101 40.992 42.059 0.057 0.000 0.906 349 L HN -0.022 nan 8.230 nan 0.000 0.436 350 L N -0.316 121.118 121.223 0.353 0.000 2.042 350 L HA -0.160 4.182 4.340 0.002 0.000 0.210 350 L C 2.327 179.205 176.870 0.012 0.000 1.076 350 L CA 1.691 56.647 54.840 0.194 0.000 0.749 350 L CB -0.359 41.824 42.059 0.206 0.000 0.893 350 L HN -0.070 nan 8.230 nan 0.000 0.432 351 V N -0.003 119.817 119.914 -0.157 0.000 2.427 351 V HA -0.226 3.895 4.120 0.002 0.000 0.248 351 V C 2.807 178.892 176.094 -0.015 0.000 1.051 351 V CA 1.414 63.644 62.300 -0.117 0.000 1.048 351 V CB -1.229 30.366 31.823 -0.380 0.000 0.666 351 V HN 0.617 nan 8.190 nan 0.000 0.456 352 A N -0.174 122.621 122.820 -0.041 0.000 1.908 352 A HA -0.200 4.121 4.320 0.002 0.000 0.218 352 A C 2.065 179.658 177.584 0.016 0.000 1.181 352 A CA 1.737 53.757 52.037 -0.028 0.000 0.627 352 A CB -0.305 18.680 19.000 -0.024 0.000 0.818 352 A HN 0.533 nan 8.150 nan 0.000 0.445 353 E N -0.762 119.467 120.200 0.048 0.000 2.474 353 E HA 0.009 4.360 4.350 0.002 0.000 0.194 353 E C 1.589 178.183 176.600 -0.010 0.000 1.041 353 E CA 1.162 57.583 56.400 0.035 0.000 0.874 353 E CB -0.015 29.727 29.700 0.069 0.000 0.914 353 E HN 0.864 nan 8.360 nan 0.000 0.498 354 T N -2.693 111.857 114.554 -0.007 0.000 3.409 354 T HA 0.100 4.451 4.350 0.002 0.000 0.188 354 T C 1.720 176.400 174.700 -0.033 0.000 0.929 354 T CA -0.235 61.812 62.100 -0.088 0.000 1.184 354 T CB -0.823 67.928 68.868 -0.194 0.000 1.570 354 T HN -0.093 nan 8.240 nan 0.000 0.367 355 F N 2.658 122.643 119.950 0.058 0.000 2.095 355 F HA 0.148 4.676 4.527 0.002 0.000 0.298 355 F C 3.109 178.989 175.800 0.133 0.000 1.104 355 F CA 1.427 59.498 58.000 0.120 0.000 1.232 355 F CB -0.807 38.216 39.000 0.038 0.000 0.987 355 F HN 0.432 nan 8.300 nan 0.000 0.475 356 A N -0.857 122.130 122.820 0.279 0.000 2.015 356 A HA -0.154 4.167 4.320 0.002 0.000 0.219 356 A C 2.090 179.733 177.584 0.097 0.000 1.163 356 A CA 1.132 53.263 52.037 0.158 0.000 0.646 356 A CB -0.418 18.579 19.000 -0.004 0.000 0.806 356 A HN 0.312 nan 8.150 nan 0.000 0.448 357 Q N -0.287 119.561 119.800 0.079 0.000 2.311 357 Q HA 0.000 4.341 4.340 0.002 0.000 0.203 357 Q C 0.747 176.777 176.000 0.050 0.000 0.954 357 Q CA 0.804 56.630 55.803 0.039 0.000 0.885 357 Q CB 0.023 28.767 28.738 0.010 0.000 0.963 357 Q HN 0.499 nan 8.270 nan 0.000 0.471 358 K N -0.056 120.409 120.400 0.108 0.000 2.397 358 K HA 0.126 4.447 4.320 0.002 0.000 0.202 358 K C 1.499 178.240 176.600 0.235 0.000 1.022 358 K CA -0.240 56.114 56.287 0.112 0.000 1.141 358 K CB 0.117 32.664 32.500 0.078 0.000 0.857 358 K HN 0.080 nan 8.250 nan 0.000 0.514 359 M N 3.236 122.962 119.600 0.211 0.000 2.110 359 M HA -0.254 4.227 4.480 0.002 0.000 0.257 359 M C 1.374 177.761 176.300 0.145 0.000 1.071 359 M CA 2.092 57.494 55.300 0.170 0.000 1.096 359 M CB -0.498 32.131 32.600 0.048 0.000 1.300 359 M HN 0.277 nan 8.290 nan 0.000 0.411 360 D N -0.480 119.967 120.400 0.078 0.000 2.158 360 D HA -0.197 4.444 4.640 0.002 0.000 0.197 360 D C 1.788 178.126 176.300 0.063 0.000 0.995 360 D CA 1.782 55.816 54.000 0.057 0.000 0.846 360 D CB -0.753 40.059 40.800 0.020 0.000 0.941 360 D HN 0.554 nan 8.370 nan 0.000 0.456 361 A N 0.374 123.202 122.820 0.014 0.000 1.930 361 A HA -0.053 4.268 4.320 0.002 0.000 0.217 361 A C 2.046 179.578 177.584 -0.087 0.000 1.175 361 A CA 0.807 52.797 52.037 -0.079 0.000 0.627 361 A CB -0.932 17.942 19.000 -0.209 0.000 0.815 361 A HN 0.154 nan 8.150 nan 0.000 0.443 362 F N -0.410 119.563 119.950 0.039 0.000 2.146 362 F HA -0.090 4.438 4.527 0.002 0.000 0.298 362 F C 2.568 178.391 175.800 0.037 0.000 1.096 362 F CA 1.618 59.639 58.000 0.035 0.000 1.275 362 F CB -0.449 38.559 39.000 0.012 0.000 1.008 362 F HN 0.088 nan 8.300 nan 0.000 0.480 363 M N -1.098 118.628 119.600 0.211 0.000 2.149 363 M HA -0.254 4.227 4.480 0.002 0.000 0.261 363 M C 2.247 178.610 176.300 0.104 0.000 1.064 363 M CA 1.826 57.205 55.300 0.131 0.000 1.102 363 M CB -0.798 31.861 32.600 0.098 0.000 1.369 363 M HN 0.193 nan 8.290 nan 0.000 0.408 364 H N 0.643 119.727 119.070 0.024 0.000 2.319 364 H HA -0.181 4.376 4.556 0.002 0.000 0.297 364 H C 1.705 177.034 175.328 0.002 0.000 1.097 364 H CA 2.093 58.141 56.048 0.000 0.000 1.285 364 H CB 0.031 29.776 29.762 -0.028 0.000 1.368 364 H HN 0.197 nan 8.280 nan 0.000 0.495 365 E N 0.111 120.278 120.200 -0.056 0.000 2.409 365 E HA -0.057 4.294 4.350 0.002 0.000 0.198 365 E C 1.205 177.769 176.600 -0.060 0.000 1.024 365 E CA 0.781 57.127 56.400 -0.089 0.000 0.861 365 E CB 0.088 29.785 29.700 -0.005 0.000 0.788 365 E HN 0.512 nan 8.360 nan 0.000 0.521 366 K N 0.375 120.763 120.400 -0.021 0.000 2.372 366 K HA 0.150 4.471 4.320 0.002 0.000 0.200 366 K C -0.312 176.271 176.600 -0.028 0.000 1.022 366 K CA 0.008 56.297 56.287 0.003 0.000 1.125 366 K CB 0.274 32.803 32.500 0.048 0.000 0.855 366 K HN 0.046 nan 8.250 nan 0.000 0.524 367 N N 1.719 120.361 118.700 -0.095 0.000 2.754 367 N HA -0.182 4.559 4.740 0.002 0.000 0.248 367 N C -0.633 174.857 175.510 -0.033 0.000 1.093 367 N CA 0.902 53.891 53.050 -0.102 0.000 0.699 367 N CB -1.293 37.152 38.487 -0.070 0.000 1.016 367 N HN 0.492 nan 8.380 nan 0.000 0.552 368 E N -0.097 120.101 120.200 -0.003 0.000 2.624 368 E HA 0.230 4.581 4.350 0.002 0.000 0.210 368 E C -0.411 176.219 176.600 0.051 0.000 0.997 368 E CA -0.191 56.227 56.400 0.030 0.000 0.999 368 E CB 0.738 30.464 29.700 0.043 0.000 1.040 368 E HN 0.386 nan 8.360 nan 0.000 0.469 369 D N 0.000 120.444 120.400 0.073 0.000 6.856 369 D HA 0.000 4.641 4.640 0.002 0.000 0.175 369 D CA 0.000 54.063 54.000 0.105 0.000 0.868 369 D CB 0.000 40.860 40.800 0.099 0.000 0.688 369 D HN 0.000 nan 8.370 nan 0.000 0.683