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 2j00_1_I DATA FIRST_RESID 2 DATA SEQUENCE EQYYGTGRRK EAVARVFLRP GNGKVTVNGQ DFNEYFQGLV RAVAALEPLR DATA SEQUENCE AVDALGRFDA YITVRGGGKS GQIDAIKLGI ARALVQYNPD YRAKLKPLGF DATA SEQUENCE LTRDARVVER KKYGKHKARR APQYSKR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.680 176.600 0.133 0.000 1.382 2 E CA 0.000 56.473 56.400 0.121 0.000 0.976 2 E CB 0.000 29.733 29.700 0.056 0.000 0.812 3 Q N 0.450 120.337 119.800 0.144 0.000 2.288 3 Q HA 0.324 4.664 4.340 0.000 0.000 0.254 3 Q C -1.410 174.793 176.000 0.338 0.000 0.932 3 Q CA 0.012 55.878 55.803 0.104 0.000 0.902 3 Q CB 0.975 29.652 28.738 -0.101 0.000 1.203 3 Q HN 0.228 nan 8.270 nan 0.000 0.415 4 Y N 2.067 122.261 120.300 -0.177 0.000 2.402 4 Y HA 0.238 4.788 4.550 0.000 0.000 0.325 4 Y C -0.947 175.094 175.900 0.234 0.000 1.009 4 Y CA -1.265 56.654 58.100 -0.301 0.000 1.278 4 Y CB 0.521 38.632 38.460 -0.581 0.000 1.105 4 Y HN 0.544 nan 8.280 nan 0.000 0.476 5 Y N 1.461 122.020 120.300 0.432 0.000 2.446 5 Y HA 0.893 5.443 4.550 0.000 0.000 0.338 5 Y C -0.226 175.835 175.900 0.269 0.000 1.055 5 Y CA -0.963 57.403 58.100 0.443 0.000 1.101 5 Y CB 2.080 40.893 38.460 0.589 0.000 1.221 5 Y HN 0.620 nan 8.280 nan 0.000 0.460 6 G N 2.165 110.283 108.800 -1.137 0.000 2.701 6 G HA2 0.391 4.351 3.960 0.000 0.000 0.300 6 G HA3 0.391 4.351 3.960 0.000 0.000 0.300 6 G C -1.504 172.639 174.900 -1.262 0.000 1.410 6 G CA -0.937 43.636 45.100 -0.878 0.000 1.014 6 G HN 0.594 nan 8.290 nan 0.000 0.509 7 T N 1.489 115.698 114.554 -0.574 0.000 2.750 7 T HA 0.445 4.795 4.350 0.000 0.000 0.286 7 T C 0.857 175.489 174.700 -0.113 0.000 0.911 7 T CA 0.289 62.309 62.100 -0.133 0.000 1.130 7 T CB 0.892 69.822 68.868 0.103 0.000 0.873 7 T HN 0.720 nan 8.240 nan 0.000 0.536 8 G N 3.419 112.166 108.800 -0.089 0.000 2.327 8 G HA2 0.545 4.505 3.960 0.000 0.000 0.302 8 G HA3 0.545 4.505 3.960 0.000 0.000 0.302 8 G C -0.359 174.534 174.900 -0.011 0.000 1.113 8 G CA -0.630 44.433 45.100 -0.062 0.000 0.921 8 G HN 0.639 nan 8.290 nan 0.000 0.425 9 R N 2.110 122.604 120.500 -0.010 0.000 2.522 9 R HA 0.548 4.888 4.340 0.000 0.000 0.283 9 R C -1.171 175.127 176.300 -0.002 0.000 1.074 9 R CA -0.838 55.264 56.100 0.004 0.000 0.925 9 R CB 1.452 31.760 30.300 0.014 0.000 1.205 9 R HN 0.477 nan 8.270 nan 0.000 0.436 10 R N 4.003 124.503 120.500 -0.001 0.000 2.867 10 R HA 0.085 4.425 4.340 0.000 0.000 0.288 10 R C -1.693 174.604 176.300 -0.006 0.000 1.360 10 R CA -0.497 55.600 56.100 -0.005 0.000 1.042 10 R CB 1.118 31.410 30.300 -0.013 0.000 1.287 10 R HN 0.855 nan 8.270 nan 0.000 0.404 11 K N 3.526 123.924 120.400 -0.003 0.000 5.393 11 K HA -0.163 4.157 4.320 0.000 0.000 0.381 11 K C -0.423 176.175 176.600 -0.003 0.000 1.015 11 K CA 1.268 57.552 56.287 -0.005 0.000 1.190 11 K CB -0.227 32.267 32.500 -0.010 0.000 1.752 11 K HN 0.761 nan 8.250 nan 0.000 0.409 12 E N -2.347 117.854 120.200 0.001 0.000 2.403 12 E HA -0.257 4.093 4.350 0.000 0.000 0.241 12 E C -0.614 175.991 176.600 0.007 0.000 1.201 12 E CA 1.611 58.014 56.400 0.004 0.000 0.721 12 E CB -1.494 28.207 29.700 0.002 0.000 1.245 12 E HN 0.689 nan 8.360 nan 0.000 0.392 13 A N -0.090 122.736 122.820 0.009 0.000 2.446 13 A HA 0.551 4.871 4.320 0.000 0.000 0.282 13 A C -0.308 177.288 177.584 0.019 0.000 1.102 13 A CA -0.537 51.510 52.037 0.016 0.000 0.737 13 A CB 1.528 20.533 19.000 0.009 0.000 1.212 13 A HN 0.006 nan 8.150 nan 0.000 0.434 14 V N 2.229 122.158 119.914 0.026 0.000 2.328 14 V HA 0.664 4.784 4.120 0.000 0.000 0.278 14 V C 0.514 176.624 176.094 0.026 0.000 1.021 14 V CA -0.179 62.137 62.300 0.027 0.000 0.838 14 V CB 1.026 32.867 31.823 0.029 0.000 0.999 14 V HN 1.146 nan 8.190 nan 0.000 0.447 15 A N 5.850 128.681 122.820 0.018 0.000 2.304 15 A HA 0.774 5.094 4.320 0.000 0.000 0.323 15 A C 0.021 177.597 177.584 -0.014 0.000 1.195 15 A CA -0.791 51.246 52.037 0.000 0.000 0.826 15 A CB 0.801 19.805 19.000 0.005 0.000 1.184 15 A HN 0.811 nan 8.150 nan 0.000 0.496 16 R N 2.029 122.497 120.500 -0.055 0.000 2.215 16 R HA 0.452 4.792 4.340 0.000 0.000 0.337 16 R C -1.167 174.979 176.300 -0.256 0.000 1.010 16 R CA -0.427 55.657 56.100 -0.027 0.000 0.871 16 R CB 1.340 31.527 30.300 -0.189 0.000 1.134 16 R HN 0.430 nan 8.270 nan 0.000 0.477 17 V N 5.110 124.877 119.914 -0.245 0.000 2.439 17 V HA 0.427 4.547 4.120 0.000 0.000 0.282 17 V C -0.227 175.883 176.094 0.027 0.000 1.039 17 V CA -0.241 61.933 62.300 -0.210 0.000 0.913 17 V CB 0.946 32.651 31.823 -0.196 0.000 0.983 17 V HN 0.612 nan 8.190 nan 0.000 0.460 18 F N 4.886 124.928 119.950 0.154 0.000 2.529 18 F HA 0.613 5.140 4.527 0.000 0.000 0.320 18 F C -0.335 175.545 175.800 0.134 0.000 1.118 18 F CA -1.000 57.129 58.000 0.215 0.000 0.915 18 F CB 2.057 41.242 39.000 0.309 0.000 1.161 18 F HN 0.175 nan 8.300 nan 0.000 0.445 19 L N 4.283 125.687 121.223 0.302 0.000 2.342 19 L HA 0.538 4.878 4.340 0.000 0.000 0.276 19 L C -0.803 176.015 176.870 -0.087 0.000 0.997 19 L CA -0.749 54.186 54.840 0.158 0.000 0.838 19 L CB 1.798 43.956 42.059 0.165 0.000 1.224 19 L HN 0.516 nan 8.230 nan 0.000 0.416 20 R N 3.758 124.216 120.500 -0.070 0.000 2.310 20 R HA 0.458 4.798 4.340 0.000 0.000 0.324 20 R C -2.501 173.601 176.300 -0.331 0.000 0.955 20 R CA -1.805 54.149 56.100 -0.243 0.000 0.830 20 R CB 1.297 31.518 30.300 -0.132 0.000 1.154 20 R HN 0.188 nan 8.270 nan 0.000 0.458 21 P HA 0.163 nan 4.420 nan 0.000 0.269 21 P C 0.167 177.255 177.300 -0.354 0.000 1.211 21 P CA 0.537 63.241 63.100 -0.661 0.000 0.781 21 P CB 0.841 32.169 31.700 -0.620 0.000 0.877 22 G N 0.737 109.357 108.800 -0.299 0.000 2.217 22 G HA2 -0.132 3.828 3.960 0.000 0.000 0.126 22 G HA3 -0.132 3.828 3.960 0.000 0.000 0.126 22 G C 0.405 175.240 174.900 -0.109 0.000 1.293 22 G CA -0.117 44.883 45.100 -0.167 0.000 1.219 22 G HN 0.481 nan 8.290 nan 0.000 0.477 23 N N 0.228 118.888 118.700 -0.067 0.000 2.028 23 N HA 0.272 5.012 4.740 0.000 0.000 0.181 23 N C 1.548 177.049 175.510 -0.016 0.000 1.107 23 N CA 1.273 54.303 53.050 -0.034 0.000 0.920 23 N CB -0.098 38.377 38.487 -0.020 0.000 1.029 23 N HN 1.238 nan 8.380 nan 0.000 0.430 24 G N -0.437 108.364 108.800 0.001 0.000 4.211 24 G HA2 -0.039 3.921 3.960 0.000 0.000 0.192 24 G HA3 -0.039 3.921 3.960 0.000 0.000 0.192 24 G C -0.712 174.195 174.900 0.012 0.000 0.951 24 G CA -0.444 44.666 45.100 0.016 0.000 0.804 24 G HN 0.390 nan 8.290 nan 0.000 0.489 25 K N 0.974 121.385 120.400 0.018 0.000 2.550 25 K HA 0.314 4.634 4.320 0.000 0.000 0.280 25 K C -0.673 175.947 176.600 0.035 0.000 0.987 25 K CA 0.163 56.468 56.287 0.031 0.000 1.048 25 K CB 1.176 33.698 32.500 0.037 0.000 0.879 25 K HN -0.037 nan 8.250 nan 0.000 0.491 26 V N 2.906 122.841 119.914 0.036 0.000 2.540 26 V HA 0.343 4.463 4.120 0.000 0.000 0.302 26 V C -0.436 175.708 176.094 0.084 0.000 1.035 26 V CA -0.785 61.526 62.300 0.019 0.000 0.873 26 V CB 2.020 33.761 31.823 -0.136 0.000 0.992 26 V HN 1.001 nan 8.190 nan 0.000 0.428 27 T N 3.199 117.795 114.554 0.070 0.000 2.907 27 T HA 0.798 5.148 4.350 0.000 0.000 0.292 27 T C -0.942 173.692 174.700 -0.110 0.000 1.043 27 T CA -0.601 61.521 62.100 0.036 0.000 1.003 27 T CB 2.154 71.120 68.868 0.163 0.000 1.084 27 T HN 0.410 nan 8.240 nan 0.000 0.483 28 V N 2.236 122.046 119.914 -0.173 0.000 2.777 28 V HA 0.337 4.457 4.120 0.000 0.000 0.306 28 V C -0.245 175.625 176.094 -0.373 0.000 1.112 28 V CA -1.245 60.898 62.300 -0.263 0.000 0.917 28 V CB 1.765 33.485 31.823 -0.172 0.000 1.018 28 V HN 0.995 nan 8.190 nan 0.000 0.426 29 N N 3.034 121.528 118.700 -0.344 0.000 2.685 29 N HA -0.206 4.534 4.740 0.000 0.000 0.251 29 N C 0.962 176.313 175.510 -0.264 0.000 1.020 29 N CA 1.794 54.661 53.050 -0.305 0.000 0.762 29 N CB -0.710 37.551 38.487 -0.376 0.000 0.958 29 N HN 1.676 nan 8.380 nan 0.000 0.539 30 G N -1.708 106.995 108.800 -0.162 0.000 2.165 30 G HA2 -0.279 3.681 3.960 0.000 0.000 0.226 30 G HA3 -0.279 3.681 3.960 0.000 0.000 0.226 30 G C -0.336 174.504 174.900 -0.100 0.000 1.035 30 G CA 0.261 45.318 45.100 -0.071 0.000 0.744 30 G HN 0.543 nan 8.290 nan 0.000 0.501 31 Q N -0.853 118.866 119.800 -0.134 0.000 2.482 31 Q HA 0.252 4.592 4.340 0.000 0.000 0.286 31 Q C -1.493 174.480 176.000 -0.046 0.000 1.007 31 Q CA -1.009 54.737 55.803 -0.095 0.000 0.801 31 Q CB 1.673 30.327 28.738 -0.140 0.000 1.455 31 Q HN 0.223 nan 8.270 nan 0.000 0.398 32 D N 1.292 121.691 120.400 -0.001 0.000 2.401 32 D HA -0.022 4.618 4.640 0.000 0.000 0.254 32 D C 0.727 177.046 176.300 0.032 0.000 1.192 32 D CA 0.276 54.300 54.000 0.040 0.000 0.885 32 D CB 0.525 41.353 40.800 0.046 0.000 1.147 32 D HN 0.478 nan 8.370 nan 0.000 0.478 33 F N 5.711 125.603 119.950 -0.098 0.000 2.054 33 F HA -0.384 4.143 4.527 0.000 0.000 0.294 33 F C 1.445 177.171 175.800 -0.123 0.000 1.126 33 F CA 2.218 60.114 58.000 -0.174 0.000 1.226 33 F CB -0.664 38.277 39.000 -0.097 0.000 0.947 33 F HN 0.451 nan 8.300 nan 0.000 0.509 34 N N -0.005 118.675 118.700 -0.034 0.000 2.635 34 N HA -0.101 4.639 4.740 0.000 0.000 0.191 34 N C 1.463 176.927 175.510 -0.078 0.000 1.155 34 N CA 1.036 54.030 53.050 -0.093 0.000 0.927 34 N CB -0.223 38.331 38.487 0.112 0.000 0.976 34 N HN 0.691 nan 8.380 nan 0.000 0.448 35 E N -1.216 118.940 120.200 -0.073 0.000 2.332 35 E HA -0.037 4.313 4.350 0.000 0.000 0.202 35 E C 1.036 177.646 176.600 0.016 0.000 0.877 35 E CA -0.105 56.287 56.400 -0.014 0.000 0.979 35 E CB -0.083 29.626 29.700 0.015 0.000 0.969 35 E HN 0.320 nan 8.360 nan 0.000 0.495 36 Y N 0.141 120.314 120.300 -0.213 0.000 2.439 36 Y HA 0.041 4.591 4.550 0.000 0.000 0.292 36 Y C 0.320 176.252 175.900 0.053 0.000 1.130 36 Y CA 1.001 58.989 58.100 -0.185 0.000 1.254 36 Y CB 0.174 38.396 38.460 -0.397 0.000 1.000 36 Y HN 0.005 nan 8.280 nan 0.000 0.554 37 F N 1.091 120.852 119.950 -0.314 0.000 2.928 37 F HA 0.222 4.749 4.527 0.000 0.000 0.337 37 F C 0.444 176.077 175.800 -0.278 0.000 1.259 37 F CA -0.734 57.019 58.000 -0.412 0.000 1.267 37 F CB -0.023 38.636 39.000 -0.568 0.000 0.986 37 F HN -0.125 nan 8.300 nan 0.000 0.507 38 Q N 1.046 120.838 119.800 -0.012 0.000 2.293 38 Q HA 0.423 4.763 4.340 0.000 0.000 0.263 38 Q C 0.907 176.887 176.000 -0.032 0.000 1.002 38 Q CA 1.049 56.839 55.803 -0.022 0.000 0.910 38 Q CB 1.112 29.845 28.738 -0.008 0.000 1.185 38 Q HN 0.709 nan 8.270 nan 0.000 0.401 39 G N 3.649 112.429 108.800 -0.034 0.000 2.561 39 G HA2 -0.232 3.728 3.960 0.000 0.000 0.203 39 G HA3 -0.232 3.728 3.960 0.000 0.000 0.203 39 G C -0.064 174.803 174.900 -0.056 0.000 1.101 39 G CA -0.215 44.860 45.100 -0.040 0.000 0.711 39 G HN 0.580 nan 8.290 nan 0.000 0.511 40 L N 2.665 123.835 121.223 -0.088 0.000 2.565 40 L HA 0.230 4.570 4.340 0.000 0.000 0.275 40 L C 1.798 178.623 176.870 -0.075 0.000 1.137 40 L CA -0.364 54.407 54.840 -0.116 0.000 0.915 40 L CB 1.189 43.116 42.059 -0.220 0.000 1.232 40 L HN 0.104 nan 8.230 nan 0.000 0.473 41 V N 3.175 123.059 119.914 -0.051 0.000 3.541 41 V HA -0.098 4.022 4.120 0.000 0.000 0.272 41 V C 1.955 178.040 176.094 -0.015 0.000 1.215 41 V CA 1.046 63.334 62.300 -0.021 0.000 1.176 41 V CB -0.886 30.928 31.823 -0.015 0.000 0.854 41 V HN 0.759 nan 8.190 nan 0.000 0.496 42 R N -0.123 120.350 120.500 -0.044 0.000 2.397 42 R HA 0.295 4.635 4.340 0.000 0.000 0.241 42 R C 2.079 178.374 176.300 -0.008 0.000 0.914 42 R CA 0.701 56.781 56.100 -0.034 0.000 1.071 42 R CB 0.056 30.312 30.300 -0.073 0.000 1.116 42 R HN 0.431 nan 8.270 nan 0.000 0.524 43 A N 0.740 123.558 122.820 -0.004 0.000 1.851 43 A HA -0.156 4.164 4.320 0.000 0.000 0.216 43 A C 1.888 179.688 177.584 0.360 0.000 1.195 43 A CA 1.825 53.923 52.037 0.103 0.000 0.622 43 A CB -0.962 18.029 19.000 -0.015 0.000 0.831 43 A HN 0.267 nan 8.150 nan 0.000 0.444 44 V N -2.579 117.502 119.914 0.278 0.000 3.284 44 V HA 0.077 4.197 4.120 0.000 0.000 0.273 44 V C 1.958 178.149 176.094 0.162 0.000 1.178 44 V CA 1.609 64.069 62.300 0.266 0.000 1.177 44 V CB -1.616 30.307 31.823 0.167 0.000 0.793 44 V HN 0.568 nan 8.190 nan 0.000 0.536 45 A N 0.281 123.185 122.820 0.140 0.000 1.984 45 A HA 0.483 4.803 4.320 0.000 0.000 0.214 45 A C 2.395 180.001 177.584 0.037 0.000 1.173 45 A CA 1.129 53.209 52.037 0.072 0.000 0.673 45 A CB -0.565 18.461 19.000 0.043 0.000 0.830 45 A HN 0.914 nan 8.150 nan 0.000 0.453 46 A N -0.541 122.336 122.820 0.094 0.000 2.015 46 A HA 0.074 4.394 4.320 0.000 0.000 0.219 46 A C 1.668 179.210 177.584 -0.071 0.000 1.163 46 A CA 1.328 53.386 52.037 0.034 0.000 0.646 46 A CB -0.336 18.783 19.000 0.199 0.000 0.806 46 A HN 0.371 nan 8.150 nan 0.000 0.448 47 L N -0.731 120.448 121.223 -0.073 0.000 2.558 47 L HA 0.109 4.449 4.340 0.000 0.000 0.225 47 L C 1.916 178.741 176.870 -0.075 0.000 1.128 47 L CA 1.121 55.877 54.840 -0.140 0.000 0.868 47 L CB -0.475 41.458 42.059 -0.210 0.000 1.006 47 L HN 0.412 nan 8.230 nan 0.000 0.454 48 E N 1.043 121.220 120.200 -0.038 0.000 2.219 48 E HA -0.190 4.160 4.350 0.000 0.000 0.198 48 E C -0.639 176.011 176.600 0.084 0.000 0.998 48 E CA 1.550 57.971 56.400 0.035 0.000 0.818 48 E CB -0.855 28.896 29.700 0.085 0.000 0.741 48 E HN 0.335 nan 8.360 nan 0.000 0.477 49 P HA -0.158 nan 4.420 nan 0.000 0.216 49 P C 1.467 178.829 177.300 0.102 0.000 1.153 49 P CA 1.183 64.332 63.100 0.081 0.000 0.848 49 P CB -0.070 31.499 31.700 -0.219 0.000 0.787 50 L N -0.365 120.863 121.223 0.008 0.000 2.083 50 L HA -0.085 4.255 4.340 0.000 0.000 0.209 50 L C 2.568 179.465 176.870 0.044 0.000 1.083 50 L CA 1.358 56.203 54.840 0.008 0.000 0.752 50 L CB -0.835 41.205 42.059 -0.031 0.000 0.899 50 L HN -0.124 nan 8.230 nan 0.000 0.433 51 R N 0.463 120.992 120.500 0.047 0.000 2.387 51 R HA 0.071 4.411 4.340 0.000 0.000 0.203 51 R C 0.326 176.657 176.300 0.051 0.000 1.121 51 R CA 0.504 56.634 56.100 0.050 0.000 1.129 51 R CB -0.228 30.102 30.300 0.051 0.000 0.905 51 R HN 0.263 nan 8.270 nan 0.000 0.477 52 A N -0.086 122.767 122.820 0.054 0.000 3.330 52 A HA 0.284 4.604 4.320 0.000 0.000 0.256 52 A C 0.249 177.813 177.584 -0.032 0.000 1.185 52 A CA -0.598 51.447 52.037 0.014 0.000 0.940 52 A CB 0.234 19.250 19.000 0.025 0.000 1.397 52 A HN 0.109 nan 8.150 nan 0.000 0.678 53 V N -3.662 116.218 119.914 -0.056 0.000 3.188 53 V HA 0.258 4.378 4.120 0.000 0.000 0.258 53 V C 0.514 176.525 176.094 -0.139 0.000 1.702 53 V CA 0.849 63.035 62.300 -0.189 0.000 1.020 53 V CB -0.068 31.785 31.823 0.052 0.000 0.884 53 V HN 0.444 nan 8.190 nan 0.000 0.399 54 D N 1.087 121.509 120.400 0.038 0.000 2.235 54 D HA -0.174 4.466 4.640 0.000 0.000 0.173 54 D C 0.894 177.244 176.300 0.082 0.000 1.522 54 D CA 1.779 55.805 54.000 0.043 0.000 1.559 54 D CB -1.584 39.228 40.800 0.019 0.000 1.362 54 D HN 1.175 nan 8.370 nan 0.000 0.511 55 A N 0.845 123.737 122.820 0.121 0.000 3.079 55 A HA 0.605 4.925 4.320 0.000 0.000 0.315 55 A C 1.088 178.783 177.584 0.185 0.000 1.334 55 A CA -0.342 51.810 52.037 0.191 0.000 1.048 55 A CB 0.021 19.209 19.000 0.314 0.000 1.156 55 A HN 0.284 nan 8.150 nan 0.000 0.523 56 L N 1.698 122.998 121.223 0.128 0.000 2.262 56 L HA 0.313 4.653 4.340 0.000 0.000 0.197 56 L C 1.750 178.687 176.870 0.112 0.000 1.073 56 L CA 0.895 55.796 54.840 0.101 0.000 0.800 56 L CB 0.144 42.233 42.059 0.050 0.000 0.987 56 L HN 0.567 nan 8.230 nan 0.000 0.470 57 G N 0.073 108.922 108.800 0.082 0.000 3.263 57 G HA2 0.095 4.055 3.960 0.000 0.000 0.246 57 G HA3 0.095 4.055 3.960 0.000 0.000 0.246 57 G C 0.719 175.643 174.900 0.040 0.000 0.982 57 G CA -0.122 45.008 45.100 0.051 0.000 1.897 57 G HN 0.403 nan 8.290 nan 0.000 0.624 58 R N -1.074 119.474 120.500 0.080 0.000 2.688 58 R HA 0.131 4.471 4.340 0.000 0.000 0.236 58 R C -0.731 175.398 176.300 -0.284 0.000 0.981 58 R CA -0.103 55.954 56.100 -0.072 0.000 1.139 58 R CB 0.717 30.998 30.300 -0.031 0.000 1.677 58 R HN 0.285 nan 8.270 nan 0.000 0.554 59 F N 2.105 122.015 119.950 -0.068 0.000 2.434 59 F HA 0.295 4.822 4.527 0.000 0.000 0.355 59 F C -0.331 175.423 175.800 -0.077 0.000 1.115 59 F CA -1.343 56.596 58.000 -0.102 0.000 1.010 59 F CB 1.298 40.235 39.000 -0.105 0.000 1.234 59 F HN -0.268 nan 8.300 nan 0.000 0.439 60 D N 3.662 124.083 120.400 0.035 0.000 2.489 60 D HA 0.191 4.831 4.640 0.000 0.000 0.237 60 D C 0.395 176.752 176.300 0.095 0.000 1.212 60 D CA 0.191 54.215 54.000 0.040 0.000 1.058 60 D CB 0.666 41.463 40.800 -0.004 0.000 1.098 60 D HN 0.499 nan 8.370 nan 0.000 0.509 61 A N 2.623 125.507 122.820 0.107 0.000 2.488 61 A HA 0.056 4.376 4.320 0.000 0.000 0.249 61 A C -0.515 177.181 177.584 0.187 0.000 1.083 61 A CA -0.114 52.001 52.037 0.130 0.000 0.768 61 A CB 0.071 19.095 19.000 0.039 0.000 1.017 61 A HN 0.498 nan 8.150 nan 0.000 0.496 62 Y N 3.933 124.318 120.300 0.142 0.000 2.575 62 Y HA 0.574 5.124 4.550 0.000 0.000 0.326 62 Y C -0.913 175.056 175.900 0.114 0.000 0.979 62 Y CA -1.162 57.032 58.100 0.155 0.000 1.286 62 Y CB 0.279 38.886 38.460 0.246 0.000 1.093 62 Y HN 0.542 nan 8.280 nan 0.000 0.501 63 I N 3.450 123.774 120.570 -0.411 0.000 2.822 63 I HA 0.592 4.762 4.170 0.000 0.000 0.312 63 I C -0.190 175.592 176.117 -0.558 0.000 1.011 63 I CA -0.490 60.552 61.300 -0.431 0.000 1.105 63 I CB 2.269 40.156 38.000 -0.188 0.000 1.291 63 I HN 0.475 nan 8.210 nan 0.000 0.474 64 T N 2.897 117.218 114.554 -0.389 0.000 3.262 64 T HA 0.270 4.620 4.350 0.000 0.000 0.336 64 T C -1.126 173.495 174.700 -0.132 0.000 0.911 64 T CA -0.287 61.647 62.100 -0.277 0.000 1.154 64 T CB 0.941 69.647 68.868 -0.271 0.000 1.007 64 T HN 0.380 nan 8.240 nan 0.000 0.488 65 V N 3.873 123.759 119.914 -0.046 0.000 2.481 65 V HA 0.772 4.892 4.120 0.000 0.000 0.286 65 V C -0.206 175.920 176.094 0.053 0.000 1.042 65 V CA -0.477 61.844 62.300 0.034 0.000 0.928 65 V CB 1.295 33.195 31.823 0.128 0.000 0.986 65 V HN 0.765 nan 8.190 nan 0.000 0.462 66 R N 4.443 124.968 120.500 0.042 0.000 2.621 66 R HA 0.664 5.004 4.340 0.000 0.000 0.284 66 R C -0.343 175.982 176.300 0.042 0.000 0.998 66 R CA 0.272 56.398 56.100 0.043 0.000 0.895 66 R CB 1.817 32.128 30.300 0.019 0.000 1.195 66 R HN 1.497 nan 8.270 nan 0.000 0.450 67 G N 1.383 110.211 108.800 0.047 0.000 3.019 67 G HA2 0.306 4.266 3.960 0.000 0.000 0.686 67 G HA3 0.306 4.266 3.960 0.000 0.000 0.686 67 G C 0.137 175.055 174.900 0.030 0.000 1.056 67 G CA -0.372 44.748 45.100 0.034 0.000 0.774 67 G HN 1.335 nan 8.290 nan 0.000 0.583 68 G N 0.160 108.972 108.800 0.020 0.000 2.451 68 G HA2 0.574 4.534 3.960 0.000 0.000 0.208 68 G HA3 0.574 4.534 3.960 0.000 0.000 0.208 68 G C 0.737 175.634 174.900 -0.004 0.000 1.248 68 G CA 0.766 45.869 45.100 0.005 0.000 0.989 68 G HN 2.701 nan 8.290 nan 0.000 0.559 69 G N -0.940 107.842 108.800 -0.029 0.000 2.448 69 G HA2 0.630 4.590 3.960 0.000 0.000 0.324 69 G HA3 0.630 4.590 3.960 0.000 0.000 0.324 69 G C 0.564 175.398 174.900 -0.111 0.000 1.203 69 G CA 0.648 45.712 45.100 -0.060 0.000 0.954 69 G HN 0.900 nan 8.290 nan 0.000 0.480 70 K N 0.906 121.204 120.400 -0.170 0.000 2.097 70 K HA -0.219 4.101 4.320 0.000 0.000 0.214 70 K C 2.632 178.953 176.600 -0.465 0.000 1.052 70 K CA 2.499 58.574 56.287 -0.353 0.000 0.932 70 K CB -0.191 32.049 32.500 -0.434 0.000 0.716 70 K HN 0.435 nan 8.250 nan 0.000 0.455 71 S N -1.106 114.398 115.700 -0.327 0.000 2.355 71 S HA -0.060 4.410 4.470 0.000 0.000 0.222 71 S C 2.028 176.515 174.600 -0.188 0.000 1.031 71 S CA 1.402 59.434 58.200 -0.280 0.000 0.993 71 S CB -0.754 62.333 63.200 -0.188 0.000 0.859 71 S HN 0.553 nan 8.310 nan 0.000 0.453 72 G N 0.756 109.478 108.800 -0.130 0.000 2.476 72 G HA2 -0.253 3.707 3.960 0.000 0.000 0.218 72 G HA3 -0.253 3.707 3.960 0.000 0.000 0.218 72 G C 1.437 176.301 174.900 -0.061 0.000 1.164 72 G CA 0.968 46.023 45.100 -0.075 0.000 0.768 72 G HN 0.622 nan 8.290 nan 0.000 0.560 73 Q N -0.170 119.592 119.800 -0.064 0.000 2.077 73 Q HA -0.073 4.267 4.340 0.000 0.000 0.206 73 Q C 2.623 178.641 176.000 0.030 0.000 0.989 73 Q CA 1.234 57.048 55.803 0.017 0.000 0.853 73 Q CB -0.284 28.512 28.738 0.097 0.000 0.907 73 Q HN 0.534 nan 8.270 nan 0.000 0.418 74 I N 1.148 121.661 120.570 -0.096 0.000 2.423 74 I HA -0.290 3.880 4.170 0.000 0.000 0.254 74 I C 1.545 177.658 176.117 -0.006 0.000 1.151 74 I CA 0.948 62.230 61.300 -0.030 0.000 1.421 74 I CB -0.330 37.552 38.000 -0.196 0.000 1.079 74 I HN 0.239 nan 8.210 nan 0.000 0.431 75 D N 1.023 121.400 120.400 -0.040 0.000 2.110 75 D HA -0.080 4.560 4.640 0.000 0.000 0.202 75 D C 2.321 178.602 176.300 -0.032 0.000 0.975 75 D CA 1.430 55.406 54.000 -0.040 0.000 0.839 75 D CB -0.091 40.685 40.800 -0.039 0.000 0.996 75 D HN 0.302 nan 8.370 nan 0.000 0.464 76 A N 1.414 124.226 122.820 -0.013 0.000 1.892 76 A HA -0.201 4.119 4.320 0.000 0.000 0.218 76 A C 2.376 179.947 177.584 -0.022 0.000 1.188 76 A CA 1.211 53.241 52.037 -0.011 0.000 0.631 76 A CB -0.879 18.127 19.000 0.010 0.000 0.822 76 A HN 0.186 nan 8.150 nan 0.000 0.447 77 I N -0.651 119.927 120.570 0.013 0.000 2.142 77 I HA -0.269 3.901 4.170 0.000 0.000 0.240 77 I C 2.477 178.560 176.117 -0.057 0.000 1.078 77 I CA 1.891 63.197 61.300 0.009 0.000 1.343 77 I CB -0.321 37.753 38.000 0.124 0.000 1.046 77 I HN 0.354 nan 8.210 nan 0.000 0.405 78 K N 0.807 121.165 120.400 -0.070 0.000 2.442 78 K HA -0.200 4.120 4.320 0.000 0.000 0.200 78 K C 1.946 178.409 176.600 -0.228 0.000 1.045 78 K CA 1.006 57.186 56.287 -0.177 0.000 0.937 78 K CB 0.106 32.487 32.500 -0.197 0.000 0.757 78 K HN 0.290 nan 8.250 nan 0.000 0.474 79 L N -0.702 120.435 121.223 -0.144 0.000 2.357 79 L HA 0.121 4.461 4.340 0.000 0.000 0.211 79 L C 1.954 178.752 176.870 -0.121 0.000 1.075 79 L CA 1.427 56.193 54.840 -0.122 0.000 0.830 79 L CB -0.859 41.155 42.059 -0.074 0.000 0.996 79 L HN 0.269 nan 8.230 nan 0.000 0.467 80 G N 0.885 109.606 108.800 -0.132 0.000 2.404 80 G HA2 -0.190 3.770 3.960 0.000 0.000 0.215 80 G HA3 -0.190 3.770 3.960 0.000 0.000 0.215 80 G C 1.441 176.245 174.900 -0.159 0.000 1.174 80 G CA 0.576 45.568 45.100 -0.180 0.000 0.780 80 G HN 0.277 nan 8.290 nan 0.000 0.537 81 I N 1.926 122.411 120.570 -0.141 0.000 2.502 81 I HA -0.160 4.010 4.170 0.000 0.000 0.258 81 I C 2.856 178.902 176.117 -0.119 0.000 1.172 81 I CA 1.123 62.343 61.300 -0.135 0.000 1.430 81 I CB -1.258 36.652 38.000 -0.150 0.000 1.086 81 I HN 0.279 nan 8.210 nan 0.000 0.440 82 A N 0.553 123.307 122.820 -0.110 0.000 1.887 82 A HA -0.055 4.265 4.320 0.000 0.000 0.210 82 A C 2.514 180.090 177.584 -0.013 0.000 1.221 82 A CA 0.587 52.599 52.037 -0.042 0.000 0.635 82 A CB -0.428 18.547 19.000 -0.042 0.000 0.881 82 A HN 0.270 nan 8.150 nan 0.000 0.456 83 R N -0.063 120.408 120.500 -0.048 0.000 2.152 83 R HA -0.062 4.278 4.340 0.000 0.000 0.232 83 R C 2.086 178.364 176.300 -0.037 0.000 1.117 83 R CA 1.402 57.477 56.100 -0.042 0.000 0.981 83 R CB -0.295 29.957 30.300 -0.081 0.000 0.870 83 R HN 0.444 nan 8.270 nan 0.000 0.451 84 A N 1.280 124.061 122.820 -0.065 0.000 1.840 84 A HA -0.114 4.206 4.320 0.000 0.000 0.214 84 A C 2.008 179.668 177.584 0.127 0.000 1.198 84 A CA 1.342 53.385 52.037 0.009 0.000 0.608 84 A CB -0.560 18.423 19.000 -0.029 0.000 0.839 84 A HN 0.414 nan 8.150 nan 0.000 0.443 85 L N -1.410 119.837 121.223 0.040 0.000 2.465 85 L HA 0.112 4.452 4.340 0.000 0.000 0.224 85 L C 1.920 178.826 176.870 0.060 0.000 1.145 85 L CA 1.382 56.240 54.840 0.029 0.000 0.834 85 L CB -0.975 40.991 42.059 -0.156 0.000 0.944 85 L HN 0.078 nan 8.230 nan 0.000 0.451 86 V N -0.171 119.788 119.914 0.076 0.000 2.548 86 V HA -0.251 3.869 4.120 0.000 0.000 0.249 86 V C 2.657 178.772 176.094 0.036 0.000 1.055 86 V CA 2.032 64.381 62.300 0.082 0.000 1.065 86 V CB -0.022 31.845 31.823 0.073 0.000 0.681 86 V HN 0.848 nan 8.190 nan 0.000 0.462 87 Q N -0.280 119.541 119.800 0.036 0.000 1.993 87 Q HA -0.208 4.132 4.340 0.000 0.000 0.202 87 Q C 0.853 176.730 176.000 -0.205 0.000 0.984 87 Q CA 2.138 57.887 55.803 -0.090 0.000 0.837 87 Q CB -0.264 28.412 28.738 -0.104 0.000 0.902 87 Q HN 0.743 nan 8.270 nan 0.000 0.423 88 Y N 1.144 121.348 120.300 -0.161 0.000 3.040 88 Y HA 0.244 4.794 4.550 0.000 0.000 0.392 88 Y C -0.604 175.185 175.900 -0.183 0.000 1.105 88 Y CA -0.059 57.916 58.100 -0.209 0.000 1.950 88 Y CB -0.106 38.130 38.460 -0.374 0.000 2.014 88 Y HN 0.118 nan 8.280 nan 0.000 0.433 89 N N 0.422 119.061 118.700 -0.101 0.000 3.866 89 N HA 0.003 4.743 4.740 0.000 0.000 0.151 89 N C -2.577 172.919 175.510 -0.024 0.000 1.455 89 N CA -0.418 52.522 53.050 -0.185 0.000 1.007 89 N CB 1.048 39.127 38.487 -0.681 0.000 1.739 89 N HN 0.058 nan 8.380 nan 0.000 0.709 90 P HA -0.062 nan 4.420 nan 0.000 0.234 90 P C 0.041 177.384 177.300 0.071 0.000 1.162 90 P CA 1.141 64.252 63.100 0.018 0.000 0.759 90 P CB 0.568 32.266 31.700 -0.003 0.000 0.813 91 D N -2.089 118.395 120.400 0.140 0.000 2.454 91 D HA 0.012 4.652 4.640 0.000 0.000 0.214 91 D C 1.065 177.519 176.300 0.257 0.000 1.088 91 D CA 0.107 54.214 54.000 0.178 0.000 0.855 91 D CB -0.286 40.625 40.800 0.185 0.000 1.025 91 D HN 0.140 nan 8.370 nan 0.000 0.502 92 Y N 1.454 121.774 120.300 0.033 0.000 2.665 92 Y HA -0.004 4.546 4.550 0.000 0.000 0.320 92 Y C 2.098 178.014 175.900 0.027 0.000 1.204 92 Y CA 0.099 58.219 58.100 0.034 0.000 1.315 92 Y CB -0.348 38.138 38.460 0.044 0.000 1.033 92 Y HN -0.166 nan 8.280 nan 0.000 0.509 93 R N 1.211 121.799 120.500 0.146 0.000 2.189 93 R HA 0.079 4.419 4.340 0.000 0.000 0.218 93 R C 1.068 177.392 176.300 0.040 0.000 1.074 93 R CA 0.755 56.904 56.100 0.082 0.000 0.991 93 R CB -0.363 29.972 30.300 0.058 0.000 0.883 93 R HN 0.094 nan 8.270 nan 0.000 0.457 94 A N 1.101 123.932 122.820 0.018 0.000 3.048 94 A HA 0.275 4.595 4.320 0.000 0.000 0.264 94 A C 0.086 177.633 177.584 -0.062 0.000 1.796 94 A CA 0.381 52.402 52.037 -0.027 0.000 1.445 94 A CB -0.547 18.430 19.000 -0.038 0.000 1.074 94 A HN 0.527 nan 8.150 nan 0.000 0.621 95 K N -1.546 118.825 120.400 -0.050 0.000 1.580 95 K HA -0.064 4.256 4.320 0.000 0.000 0.094 95 K C 0.553 177.115 176.600 -0.063 0.000 2.352 95 K CA 0.363 56.597 56.287 -0.089 0.000 1.084 95 K CB -0.921 31.532 32.500 -0.079 0.000 2.614 95 K HN 0.248 nan 8.250 nan 0.000 0.379 96 L N 1.102 122.346 121.223 0.035 0.000 2.395 96 L HA 0.329 4.669 4.340 0.000 0.000 0.218 96 L C 1.884 178.781 176.870 0.044 0.000 1.130 96 L CA 1.789 56.686 54.840 0.095 0.000 0.826 96 L CB -0.049 42.077 42.059 0.112 0.000 0.941 96 L HN 0.364 nan 8.230 nan 0.000 0.451 97 K N -0.673 119.728 120.400 0.003 0.000 2.286 97 K HA 0.232 4.552 4.320 0.000 0.000 0.203 97 K C -0.548 176.027 176.600 -0.041 0.000 1.078 97 K CA 0.484 56.766 56.287 -0.007 0.000 0.957 97 K CB -0.957 31.542 32.500 -0.001 0.000 1.018 97 K HN 0.108 nan 8.250 nan 0.000 0.484 98 P HA -0.094 nan 4.420 nan 0.000 0.214 98 P C 0.103 177.320 177.300 -0.137 0.000 1.162 98 P CA 0.663 63.712 63.100 -0.085 0.000 0.874 98 P CB 0.221 31.871 31.700 -0.084 0.000 0.784 99 L N 0.855 121.944 121.223 -0.224 0.000 2.727 99 L HA 0.280 4.620 4.340 0.000 0.000 0.237 99 L C 0.450 177.043 176.870 -0.461 0.000 1.370 99 L CA -0.052 54.548 54.840 -0.399 0.000 1.248 99 L CB -1.694 40.003 42.059 -0.604 0.000 1.556 99 L HN 0.087 nan 8.230 nan 0.000 0.420 100 G N 1.406 110.092 108.800 -0.190 0.000 2.064 100 G HA2 -0.298 3.662 3.960 0.000 0.000 0.243 100 G HA3 -0.298 3.662 3.960 0.000 0.000 0.243 100 G C 0.638 175.609 174.900 0.119 0.000 0.594 100 G CA 0.406 45.479 45.100 -0.045 0.000 1.003 100 G HN 0.695 nan 8.290 nan 0.000 0.403 101 F N 0.122 120.069 119.950 -0.006 0.000 2.683 101 F HA 0.358 4.885 4.527 0.000 0.000 0.306 101 F C 0.976 176.773 175.800 -0.005 0.000 1.102 101 F CA -0.531 57.465 58.000 -0.006 0.000 1.244 101 F CB 0.714 39.710 39.000 -0.007 0.000 1.029 101 F HN 0.202 nan 8.300 nan 0.000 0.545 102 L N 1.238 122.563 121.223 0.171 0.000 2.377 102 L HA 0.500 4.840 4.340 0.000 0.000 0.270 102 L C -1.335 175.572 176.870 0.061 0.000 0.991 102 L CA 0.145 55.041 54.840 0.093 0.000 0.851 102 L CB 1.544 43.647 42.059 0.074 0.000 1.218 102 L HN -0.063 nan 8.230 nan 0.000 0.420 103 T N 2.373 116.954 114.554 0.046 0.000 4.045 103 T HA 0.082 4.432 4.350 0.000 0.000 0.399 103 T C 0.529 175.242 174.700 0.022 0.000 1.270 103 T CA -0.723 61.396 62.100 0.032 0.000 1.126 103 T CB 1.684 70.573 68.868 0.035 0.000 1.272 103 T HN 0.594 nan 8.240 nan 0.000 0.472 104 R N 1.439 121.948 120.500 0.015 0.000 2.350 104 R HA -0.167 4.173 4.340 0.000 0.000 0.246 104 R C -0.515 175.789 176.300 0.006 0.000 1.182 104 R CA 1.463 57.569 56.100 0.010 0.000 1.030 104 R CB -0.420 29.886 30.300 0.010 0.000 0.861 104 R HN 0.775 nan 8.270 nan 0.000 0.483 105 D N -1.437 118.972 120.400 0.016 0.000 3.478 105 D HA -0.201 4.439 4.640 0.000 0.000 0.219 105 D C 0.427 176.731 176.300 0.007 0.000 1.143 105 D CA 0.934 54.941 54.000 0.011 0.000 1.047 105 D CB -0.564 40.240 40.800 0.007 0.000 0.820 105 D HN 0.423 nan 8.370 nan 0.000 0.393 106 A N 3.235 126.060 122.820 0.008 0.000 2.121 106 A HA -0.125 4.195 4.320 0.000 0.000 0.218 106 A C 1.131 178.717 177.584 0.004 0.000 1.154 106 A CA 0.545 52.586 52.037 0.006 0.000 0.679 106 A CB 0.087 19.091 19.000 0.007 0.000 0.795 106 A HN 0.498 nan 8.150 nan 0.000 0.458 107 R N 0.243 120.745 120.500 0.004 0.000 2.549 107 R HA 0.210 4.550 4.340 0.000 0.000 0.336 107 R C -0.476 175.824 176.300 -0.000 0.000 0.891 107 R CA 0.673 56.774 56.100 0.002 0.000 1.102 107 R CB -0.440 29.861 30.300 0.002 0.000 0.899 107 R HN 0.373 nan 8.270 nan 0.000 0.407 108 V N -0.997 118.916 119.914 -0.000 0.000 3.216 108 V HA 0.359 4.479 4.120 0.000 0.000 0.302 108 V C 0.104 176.197 176.094 -0.001 0.000 1.286 108 V CA -1.394 60.905 62.300 -0.002 0.000 1.048 108 V CB 1.646 33.469 31.823 -0.001 0.000 1.081 108 V HN 0.303 nan 8.190 nan 0.000 0.442 109 V N 2.575 122.487 119.914 -0.002 0.000 2.788 109 V HA 0.190 4.310 4.120 0.000 0.000 0.307 109 V C 0.612 176.705 176.094 -0.001 0.000 1.069 109 V CA 0.642 62.942 62.300 -0.001 0.000 1.173 109 V CB 0.380 32.202 31.823 -0.002 0.000 0.925 109 V HN 1.184 nan 8.190 nan 0.000 0.492 110 E N 5.341 125.542 120.200 0.001 0.000 2.207 110 E HA 0.490 4.840 4.350 0.000 0.000 0.270 110 E C -0.008 176.591 176.600 -0.002 0.000 0.927 110 E CA -1.090 55.309 56.400 -0.000 0.000 0.799 110 E CB 1.408 31.109 29.700 0.002 0.000 1.172 110 E HN 0.557 nan 8.360 nan 0.000 0.404 111 R N 2.006 122.501 120.500 -0.008 0.000 2.619 111 R HA -0.072 4.268 4.340 0.000 0.000 0.268 111 R C -0.207 176.089 176.300 -0.007 0.000 0.990 111 R CA 0.022 56.114 56.100 -0.014 0.000 1.092 111 R CB 0.610 30.893 30.300 -0.030 0.000 0.935 111 R HN 0.498 nan 8.270 nan 0.000 0.415 112 K N 4.424 124.821 120.400 -0.005 0.000 2.292 112 K HA 0.061 4.381 4.320 0.000 0.000 0.290 112 K C -0.925 175.681 176.600 0.010 0.000 1.083 112 K CA -0.243 56.051 56.287 0.011 0.000 0.918 112 K CB 0.493 33.004 32.500 0.018 0.000 1.089 112 K HN 0.352 nan 8.250 nan 0.000 0.473 113 K N 4.077 124.499 120.400 0.036 0.000 2.326 113 K HA 0.039 4.359 4.320 0.000 0.000 0.275 113 K C -0.190 176.535 176.600 0.209 0.000 1.018 113 K CA -0.126 56.218 56.287 0.093 0.000 0.962 113 K CB 0.011 32.593 32.500 0.136 0.000 0.953 113 K HN 0.424 nan 8.250 nan 0.000 0.475 114 Y N -0.750 119.533 120.300 -0.029 0.000 2.620 114 Y HA 0.245 4.795 4.550 0.000 0.000 0.330 114 Y C 1.127 176.991 175.900 -0.059 0.000 1.186 114 Y CA -0.508 57.569 58.100 -0.038 0.000 1.467 114 Y CB 0.092 38.534 38.460 -0.030 0.000 1.262 114 Y HN 0.757 nan 8.280 nan 0.000 0.550 115 G N 3.040 111.852 108.800 0.020 0.000 2.248 115 G HA2 -0.209 3.751 3.960 0.000 0.000 0.252 115 G HA3 -0.209 3.751 3.960 0.000 0.000 0.252 115 G C -0.498 174.319 174.900 -0.139 0.000 1.085 115 G CA -0.453 44.574 45.100 -0.122 0.000 0.845 115 G HN 0.596 nan 8.290 nan 0.000 0.494 116 K N 0.005 120.329 120.400 -0.127 0.000 2.956 116 K HA 0.154 4.474 4.320 0.000 0.000 0.239 116 K C 1.018 177.585 176.600 -0.055 0.000 1.253 116 K CA -0.662 55.557 56.287 -0.113 0.000 0.963 116 K CB 0.026 32.516 32.500 -0.017 0.000 1.297 116 K HN 0.273 nan 8.250 nan 0.000 0.566 117 H N 1.196 120.276 119.070 0.017 0.000 2.407 117 H HA -0.227 4.329 4.556 0.000 0.000 0.274 117 H C 0.001 175.339 175.328 0.016 0.000 1.148 117 H CA 1.621 57.678 56.048 0.015 0.000 1.099 117 H CB 0.219 29.987 29.762 0.011 0.000 1.359 117 H HN 0.302 nan 8.280 nan 0.000 0.463 118 K N -1.083 119.396 120.400 0.131 0.000 3.207 118 K HA 0.442 4.762 4.320 0.000 0.000 0.166 118 K C 0.330 176.959 176.600 0.049 0.000 1.079 118 K CA 0.449 56.783 56.287 0.077 0.000 0.818 118 K CB 1.234 33.775 32.500 0.069 0.000 0.967 118 K HN 0.252 nan 8.250 nan 0.000 0.594 119 A N 0.601 123.445 122.820 0.041 0.000 3.408 119 A HA -0.325 3.995 4.320 0.000 0.000 0.269 119 A C 1.280 178.882 177.584 0.029 0.000 1.124 119 A CA 2.468 54.523 52.037 0.031 0.000 0.999 119 A CB -0.938 18.076 19.000 0.022 0.000 1.067 119 A HN 0.699 nan 8.150 nan 0.000 0.815 120 R N -3.492 117.027 120.500 0.031 0.000 2.760 120 R HA 0.071 4.411 4.340 0.000 0.000 0.065 120 R C 0.553 176.872 176.300 0.030 0.000 0.816 120 R CA 0.035 56.151 56.100 0.026 0.000 2.689 120 R CB 0.089 30.404 30.300 0.025 0.000 1.401 120 R HN 0.315 nan 8.270 nan 0.000 0.503 121 R N 2.600 123.129 120.500 0.049 0.000 2.483 121 R HA 0.173 4.513 4.340 0.000 0.000 0.329 121 R C -0.988 175.352 176.300 0.066 0.000 0.961 121 R CA 0.505 56.650 56.100 0.074 0.000 1.041 121 R CB 0.235 30.598 30.300 0.105 0.000 0.930 121 R HN 0.248 nan 8.270 nan 0.000 0.413 122 A N 8.062 130.905 122.820 0.039 0.000 2.340 122 A HA 0.449 4.769 4.320 0.000 0.000 0.268 122 A C -1.840 175.755 177.584 0.018 0.000 1.100 122 A CA -1.317 50.706 52.037 -0.025 0.000 0.803 122 A CB 0.139 19.128 19.000 -0.017 0.000 1.043 122 A HN 0.655 nan 8.150 nan 0.000 0.488 123 P HA -0.050 nan 4.420 nan 0.000 0.273 123 P C 0.189 177.570 177.300 0.134 0.000 1.252 123 P CA -0.112 63.016 63.100 0.048 0.000 0.809 123 P CB 0.406 32.022 31.700 -0.140 0.000 1.017 124 Q N -0.628 119.279 119.800 0.177 0.000 2.608 124 Q HA 0.094 4.434 4.340 0.000 0.000 0.400 124 Q C -0.419 175.689 176.000 0.179 0.000 1.147 124 Q CA 0.588 56.480 55.803 0.148 0.000 0.948 124 Q CB -0.205 28.607 28.738 0.123 0.000 3.498 124 Q HN 0.604 nan 8.270 nan 0.000 0.481 125 Y N -1.476 118.840 120.300 0.026 0.000 2.318 125 Y HA 0.053 4.603 4.550 0.000 0.000 0.317 125 Y C -0.066 175.839 175.900 0.009 0.000 1.290 125 Y CA -0.375 57.733 58.100 0.013 0.000 1.177 125 Y CB 0.888 39.354 38.460 0.009 0.000 1.307 125 Y HN 0.453 nan 8.280 nan 0.000 0.428 126 S N 3.687 119.698 115.700 0.518 0.000 2.559 126 S HA 0.079 4.549 4.470 0.000 0.000 0.212 126 S C 1.025 175.770 174.600 0.242 0.000 0.994 126 S CA 0.607 58.966 58.200 0.264 0.000 0.903 126 S CB 0.173 63.462 63.200 0.148 0.000 0.861 126 S HN 0.750 nan 8.310 nan 0.000 0.601 127 K N 0.514 121.131 120.400 0.362 0.000 9.671 127 K HA -0.278 4.042 4.320 0.000 0.000 0.509 127 K C 0.430 177.094 176.600 0.107 0.000 0.371 127 K CA 1.476 57.918 56.287 0.258 0.000 1.956 127 K CB -1.747 30.768 32.500 0.024 0.000 0.711 127 K HN 0.411 nan 8.250 nan 0.000 1.081 128 R N 0.000 120.534 120.500 0.056 0.000 2.786 128 R HA 0.000 4.340 4.340 0.000 0.000 0.208 128 R CA 0.000 56.119 56.100 0.032 0.000 0.921 128 R CB 0.000 30.311 30.300 0.019 0.000 0.687 128 R HN 0.000 nan 8.270 nan 0.000 0.535