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 3fdf_1_C DATA FIRST_RESID 5 DATA SEQUENCE SKLAVAVVCS SNXNRSXEAH NFLAKKGFNV RSYGTGERVK LPGXAFDKPN DATA SEQUENCE VYEFGTKYED IYRDLESKDK EFYTQNGLLH XLDRNRRIKK CPERFQDTKE DATA SEQUENCE QFDIIVTVEE RVYDLVVXHX ESXESVDNRP VHVLNVDVVD NAEDALXGAF DATA SEQUENCE VITDXINXXA KSTDLDNDID ELIQEFEERR KRVILHSVLF Y 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.635 174.600 0.059 0.000 1.055 5 S CA 0.000 58.227 58.200 0.045 0.000 1.107 5 S CB 0.000 63.223 63.200 0.038 0.000 0.593 6 K N 3.242 123.681 120.400 0.066 0.000 2.292 6 K HA 0.385 4.706 4.320 0.002 0.000 0.270 6 K C 0.407 177.079 176.600 0.120 0.000 1.062 6 K CA -0.564 55.778 56.287 0.091 0.000 0.916 6 K CB 1.232 33.776 32.500 0.072 0.000 1.166 6 K HN 0.736 nan 8.250 nan 0.000 0.458 7 L N 0.432 121.735 121.223 0.133 0.000 2.578 7 L HA 0.155 4.496 4.340 0.002 0.000 0.279 7 L C 0.450 177.423 176.870 0.172 0.000 1.227 7 L CA -0.254 54.671 54.840 0.142 0.000 0.900 7 L CB 0.084 42.214 42.059 0.118 0.000 1.144 7 L HN 0.430 nan 8.230 nan 0.000 0.496 8 A N 4.871 127.822 122.820 0.219 0.000 2.404 8 A HA 0.613 4.934 4.320 0.002 0.000 0.273 8 A C 0.120 177.874 177.584 0.283 0.000 1.144 8 A CA -0.400 51.831 52.037 0.324 0.000 0.806 8 A CB 0.504 19.800 19.000 0.494 0.000 1.080 8 A HN 0.632 nan 8.150 nan 0.000 0.509 9 V N 1.040 120.999 119.914 0.075 0.000 3.019 9 V HA 0.891 5.012 4.120 0.002 0.000 0.317 9 V C 0.348 176.171 176.094 -0.452 0.000 1.094 9 V CA -0.130 62.097 62.300 -0.123 0.000 1.000 9 V CB 1.887 33.628 31.823 -0.136 0.000 1.060 9 V HN 1.350 nan 8.190 nan 0.000 0.443 10 A N 1.535 124.070 122.820 -0.477 0.000 2.488 10 A HA 0.771 5.092 4.320 0.002 0.000 0.295 10 A C -1.462 175.958 177.584 -0.273 0.000 1.045 10 A CA -0.414 51.299 52.037 -0.540 0.000 0.703 10 A CB 1.809 20.317 19.000 -0.821 0.000 1.271 10 A HN 0.595 nan 8.150 nan 0.000 0.400 11 V N 2.635 122.423 119.914 -0.211 0.000 2.398 11 V HA 0.597 4.718 4.120 0.002 0.000 0.286 11 V C -0.561 175.500 176.094 -0.055 0.000 1.026 11 V CA -0.319 61.907 62.300 -0.125 0.000 0.868 11 V CB 1.596 33.354 31.823 -0.108 0.000 0.982 11 V HN 0.742 nan 8.190 nan 0.000 0.443 12 V N 5.087 124.973 119.914 -0.047 0.000 2.525 12 V HA 0.484 4.605 4.120 0.002 0.000 0.299 12 V C 0.180 176.283 176.094 0.015 0.000 1.034 12 V CA -0.588 61.712 62.300 0.000 0.000 0.863 12 V CB 1.407 33.159 31.823 -0.119 0.000 0.999 12 V HN 1.115 nan 8.190 nan 0.000 0.423 13 C N 2.379 121.722 119.300 0.073 0.000 3.002 13 C HA 0.712 5.173 4.460 0.002 0.000 0.298 13 C C 1.968 177.027 174.990 0.115 0.000 3.043 13 C CA 0.492 59.557 59.018 0.078 0.000 1.888 13 C CB 1.221 29.012 27.740 0.083 0.000 3.007 13 C HN 0.717 nan 8.230 nan 0.000 0.425 14 S N 0.140 115.920 115.700 0.132 0.000 2.324 14 S HA 0.055 4.527 4.470 0.002 0.000 0.210 14 S C 1.746 176.510 174.600 0.274 0.000 1.027 14 S CA 1.363 59.664 58.200 0.168 0.000 0.945 14 S CB -0.561 62.721 63.200 0.135 0.000 0.908 14 S HN 0.820 nan 8.310 nan 0.000 0.496 15 S N 1.941 117.782 115.700 0.235 0.000 2.631 15 S HA 0.211 4.682 4.470 0.002 0.000 0.217 15 S C 0.435 175.187 174.600 0.254 0.000 0.958 15 S CA -0.197 58.146 58.200 0.238 0.000 0.920 15 S CB -0.616 62.630 63.200 0.076 0.000 0.776 15 S HN 0.626 nan 8.310 nan 0.000 0.517 19 R N 1.317 121.842 120.500 0.041 0.000 2.174 19 R HA 0.006 4.347 4.340 0.002 0.000 0.253 19 R C 0.988 177.310 176.300 0.036 0.000 1.165 19 R CA 1.115 57.233 56.100 0.031 0.000 0.984 19 R CB -0.850 29.466 30.300 0.026 0.000 0.873 19 R HN 0.081 nan 8.270 nan 0.000 0.456 23 A N 1.165 124.012 122.820 0.045 0.000 1.972 23 A HA -0.205 4.116 4.320 0.002 0.000 0.219 23 A C 2.021 179.658 177.584 0.088 0.000 1.169 23 A CA 1.872 53.922 52.037 0.023 0.000 0.635 23 A CB -0.859 18.119 19.000 -0.037 0.000 0.810 23 A HN 0.454 nan 8.150 nan 0.000 0.446 24 H N 0.406 119.481 119.070 0.008 0.000 2.253 24 H HA -0.151 4.406 4.556 0.002 0.000 0.296 24 H C 2.038 177.388 175.328 0.036 0.000 1.074 24 H CA 1.940 57.990 56.048 0.003 0.000 1.263 24 H CB -0.659 29.090 29.762 -0.022 0.000 1.363 24 H HN 0.669 nan 8.280 nan 0.000 0.489 25 N N -0.954 117.891 118.700 0.242 0.000 2.036 25 N HA -0.224 4.517 4.740 0.002 0.000 0.199 25 N C 1.996 177.581 175.510 0.125 0.000 1.036 25 N CA 1.567 54.702 53.050 0.141 0.000 0.870 25 N CB -0.182 38.360 38.487 0.092 0.000 1.055 25 N HN 0.095 nan 8.380 nan 0.000 0.436 26 F N 1.308 121.245 119.950 -0.023 0.000 2.025 26 F HA -0.200 4.328 4.527 0.002 0.000 0.297 26 F C 2.267 178.081 175.800 0.022 0.000 1.132 26 F CA 1.390 59.353 58.000 -0.061 0.000 1.191 26 F CB -0.670 38.238 39.000 -0.152 0.000 0.963 26 F HN 0.064 nan 8.300 nan 0.000 0.481 27 L N -0.609 120.766 121.223 0.253 0.000 2.043 27 L HA -0.313 4.028 4.340 0.002 0.000 0.212 27 L C 2.653 179.692 176.870 0.282 0.000 1.075 27 L CA 1.313 56.309 54.840 0.259 0.000 0.752 27 L CB -1.309 40.786 42.059 0.061 0.000 0.891 27 L HN 0.218 nan 8.230 nan 0.000 0.432 28 A N 0.336 123.254 122.820 0.163 0.000 1.841 28 A HA -0.256 4.065 4.320 0.002 0.000 0.216 28 A C 2.268 179.883 177.584 0.053 0.000 1.199 28 A CA 1.997 54.108 52.037 0.123 0.000 0.621 28 A CB -0.577 18.521 19.000 0.165 0.000 0.835 28 A HN 0.347 nan 8.150 nan 0.000 0.445 29 K N -0.463 119.939 120.400 0.003 0.000 2.366 29 K HA -0.152 4.169 4.320 0.002 0.000 0.202 29 K C 1.244 177.793 176.600 -0.085 0.000 1.045 29 K CA 1.471 57.712 56.287 -0.076 0.000 0.934 29 K CB -0.142 32.251 32.500 -0.179 0.000 0.746 29 K HN 0.395 nan 8.250 nan 0.000 0.470 30 K N -0.398 119.980 120.400 -0.037 0.000 2.373 30 K HA 0.059 4.380 4.320 0.002 0.000 0.202 30 K C 0.146 176.561 176.600 -0.309 0.000 1.025 30 K CA 0.247 56.470 56.287 -0.106 0.000 1.115 30 K CB 1.065 33.602 32.500 0.062 0.000 0.858 30 K HN 0.256 nan 8.250 nan 0.000 0.525 31 G N 1.926 110.612 108.800 -0.189 0.000 2.324 31 G HA2 -0.253 3.708 3.960 0.002 0.000 0.292 31 G HA3 -0.253 3.708 3.960 0.002 0.000 0.292 31 G C -0.498 174.205 174.900 -0.329 0.000 1.079 31 G CA -0.185 44.784 45.100 -0.218 0.000 1.026 31 G HN 0.143 nan 8.290 nan 0.000 0.506 32 F N 0.048 119.995 119.950 -0.006 0.000 2.469 32 F HA 0.482 5.010 4.527 0.002 0.000 0.332 32 F C 0.613 176.407 175.800 -0.009 0.000 1.103 32 F CA -1.684 56.311 58.000 -0.007 0.000 0.979 32 F CB 1.420 40.409 39.000 -0.019 0.000 1.137 32 F HN 0.103 nan 8.300 nan 0.000 0.463 33 N N 2.485 121.315 118.700 0.216 0.000 2.438 33 N HA 0.252 4.993 4.740 0.002 0.000 0.267 33 N C -1.277 174.289 175.510 0.093 0.000 1.222 33 N CA 0.479 53.615 53.050 0.143 0.000 0.930 33 N CB 0.718 39.299 38.487 0.157 0.000 1.083 33 N HN 0.537 nan 8.380 nan 0.000 0.476 34 V N 4.755 124.675 119.914 0.011 0.000 3.023 34 V HA 0.558 4.679 4.120 0.002 0.000 0.294 34 V C -1.661 174.217 176.094 -0.360 0.000 1.324 34 V CA -0.825 61.368 62.300 -0.179 0.000 0.979 34 V CB 2.063 33.740 31.823 -0.242 0.000 1.093 34 V HN 0.851 nan 8.190 nan 0.000 0.434 35 R N 3.043 123.296 120.500 -0.412 0.000 2.668 35 R HA 0.737 5.078 4.340 0.002 0.000 0.272 35 R C -0.973 175.065 176.300 -0.437 0.000 1.019 35 R CA -0.263 55.621 56.100 -0.360 0.000 0.894 35 R CB 1.870 32.121 30.300 -0.082 0.000 1.228 35 R HN 0.821 nan 8.270 nan 0.000 0.460 36 S N 1.090 116.650 115.700 -0.233 0.000 2.646 36 S HA 0.712 5.184 4.470 0.002 0.000 0.276 36 S C -0.738 173.568 174.600 -0.489 0.000 1.222 36 S CA -0.401 57.692 58.200 -0.180 0.000 1.014 36 S CB 0.665 63.956 63.200 0.152 0.000 0.991 36 S HN 0.565 nan 8.310 nan 0.000 0.533 37 Y N -1.115 119.286 120.300 0.169 0.000 2.728 37 Y HA 0.732 5.283 4.550 0.002 0.000 0.330 37 Y C 0.359 176.366 175.900 0.179 0.000 1.234 37 Y CA -0.772 57.449 58.100 0.203 0.000 1.070 37 Y CB 1.859 40.497 38.460 0.296 0.000 1.300 37 Y HN 1.112 nan 8.280 nan 0.000 0.467 38 G N -0.814 108.198 108.800 0.353 0.000 2.731 38 G HA2 0.464 4.425 3.960 0.002 0.000 0.298 38 G HA3 0.464 4.425 3.960 0.002 0.000 0.298 38 G C -0.132 174.831 174.900 0.103 0.000 1.424 38 G CA -0.413 44.858 45.100 0.284 0.000 1.029 38 G HN 0.707 nan 8.290 nan 0.000 0.518 39 T N -0.593 114.030 114.554 0.115 0.000 3.081 39 T HA 0.313 4.664 4.350 0.002 0.000 0.250 39 T C 1.392 176.131 174.700 0.064 0.000 1.100 39 T CA 0.587 62.720 62.100 0.056 0.000 1.038 39 T CB 0.281 69.184 68.868 0.059 0.000 0.962 39 T HN 0.811 nan 8.240 nan 0.000 0.516 40 G N 0.858 109.761 108.800 0.173 0.000 2.716 40 G HA2 0.232 4.194 3.960 0.002 0.000 0.251 40 G HA3 0.232 4.194 3.960 0.002 0.000 0.251 40 G C 0.633 175.662 174.900 0.215 0.000 1.224 40 G CA -0.436 44.797 45.100 0.222 0.000 0.891 40 G HN 0.265 nan 8.290 nan 0.000 0.561 41 E N 0.092 120.414 120.200 0.203 0.000 2.060 41 E HA 0.015 4.366 4.350 0.002 0.000 0.189 41 E C 1.205 177.987 176.600 0.302 0.000 0.974 41 E CA 0.759 57.266 56.400 0.178 0.000 0.808 41 E CB 0.275 30.044 29.700 0.115 0.000 0.768 41 E HN 0.380 nan 8.360 nan 0.000 0.453 42 R N -0.217 120.451 120.500 0.281 0.000 3.029 42 R HA 0.500 4.841 4.340 0.002 0.000 0.239 42 R C -0.766 175.567 176.300 0.056 0.000 1.351 42 R CA -0.732 55.493 56.100 0.209 0.000 1.052 42 R CB 1.578 31.924 30.300 0.077 0.000 1.354 42 R HN -0.182 nan 8.270 nan 0.000 0.499 43 V N 2.237 122.002 119.914 -0.247 0.000 2.313 43 V HA 0.261 4.382 4.120 0.002 0.000 0.278 43 V C -0.751 175.302 176.094 -0.068 0.000 1.017 43 V CA -0.606 61.460 62.300 -0.391 0.000 0.823 43 V CB 0.796 32.226 31.823 -0.656 0.000 1.010 43 V HN 0.642 nan 8.190 nan 0.000 0.443 44 K N 5.532 125.935 120.400 0.004 0.000 2.221 44 K HA 0.880 5.201 4.320 0.002 0.000 0.258 44 K C -1.269 175.376 176.600 0.075 0.000 0.944 44 K CA -0.873 55.447 56.287 0.054 0.000 0.823 44 K CB 2.010 34.539 32.500 0.048 0.000 1.113 44 K HN 0.373 nan 8.250 nan 0.000 0.431 45 L N -0.645 120.640 121.223 0.103 0.000 2.408 45 L HA 0.602 4.943 4.340 0.002 0.000 0.268 45 L C -2.732 174.208 176.870 0.116 0.000 0.986 45 L CA -2.766 52.132 54.840 0.097 0.000 0.820 45 L CB 0.710 42.812 42.059 0.073 0.000 1.303 45 L HN 0.563 nan 8.230 nan 0.000 0.411 46 P HA 0.096 nan 4.420 nan 0.000 0.259 46 P C -0.045 177.408 177.300 0.256 0.000 1.163 46 P CA 0.652 63.855 63.100 0.170 0.000 0.760 46 P CB 0.563 32.359 31.700 0.161 0.000 0.762 50 F N 1.828 121.801 119.950 0.039 0.000 2.545 50 F HA 0.433 4.961 4.527 0.002 0.000 0.348 50 F C 1.209 177.026 175.800 0.028 0.000 1.163 50 F CA 0.644 58.668 58.000 0.039 0.000 1.331 50 F CB 0.377 39.398 39.000 0.034 0.000 1.138 50 F HN 1.194 nan 8.300 nan 0.000 0.602 51 D N 0.687 120.826 120.400 -0.435 0.000 2.154 51 D HA -0.290 4.352 4.640 0.002 0.000 0.165 51 D C -0.135 176.013 176.300 -0.253 0.000 1.405 51 D CA 1.486 55.196 54.000 -0.483 0.000 1.308 51 D CB -1.318 38.930 40.800 -0.920 0.000 1.265 51 D HN 0.641 nan 8.370 nan 0.000 0.498 52 K N 2.124 122.407 120.400 -0.195 0.000 2.847 52 K HA 0.416 4.737 4.320 0.002 0.000 0.213 52 K C -2.214 174.370 176.600 -0.027 0.000 1.174 52 K CA -1.391 54.835 56.287 -0.103 0.000 1.095 52 K CB 1.382 33.824 32.500 -0.097 0.000 1.581 52 K HN 0.303 nan 8.250 nan 0.000 0.514 53 P HA 0.212 nan 4.420 nan 0.000 0.293 53 P C -0.968 176.337 177.300 0.008 0.000 1.304 53 P CA -0.679 62.442 63.100 0.035 0.000 0.767 53 P CB 0.890 32.615 31.700 0.041 0.000 1.247 54 N N -1.024 117.694 118.700 0.030 0.000 2.444 54 N HA 0.388 5.129 4.740 0.002 0.000 0.262 54 N C -1.026 174.439 175.510 -0.074 0.000 0.974 54 N CA -0.518 52.508 53.050 -0.040 0.000 0.933 54 N CB 1.091 39.632 38.487 0.089 0.000 1.137 54 N HN 0.078 nan 8.380 nan 0.000 0.498 55 V N 2.422 122.168 119.914 -0.280 0.000 2.555 55 V HA 0.517 4.638 4.120 0.002 0.000 0.302 55 V C -0.874 174.925 176.094 -0.491 0.000 1.038 55 V CA -0.752 61.421 62.300 -0.213 0.000 0.887 55 V CB 0.584 32.333 31.823 -0.123 0.000 0.991 55 V HN 0.518 nan 8.190 nan 0.000 0.434 56 Y N 1.166 121.407 120.300 -0.098 0.000 2.570 56 Y HA 0.500 5.052 4.550 0.002 0.000 0.345 56 Y C 0.461 176.293 175.900 -0.115 0.000 1.014 56 Y CA -1.050 56.988 58.100 -0.104 0.000 1.063 56 Y CB 1.218 39.601 38.460 -0.129 0.000 1.272 56 Y HN 0.748 nan 8.280 nan 0.000 0.477 57 E N 1.257 121.499 120.200 0.071 0.000 2.428 57 E HA -0.079 4.272 4.350 0.002 0.000 0.257 57 E C -0.924 175.693 176.600 0.028 0.000 1.197 57 E CA 0.064 56.500 56.400 0.060 0.000 0.974 57 E CB 0.424 30.164 29.700 0.067 0.000 0.976 57 E HN 0.626 nan 8.360 nan 0.000 0.463 58 F N 1.276 121.252 119.950 0.042 0.000 2.833 58 F HA 0.354 4.881 4.527 0.002 0.000 0.327 58 F C 1.051 176.850 175.800 -0.000 0.000 1.184 58 F CA 0.615 58.631 58.000 0.027 0.000 1.328 58 F CB 0.005 39.029 39.000 0.039 0.000 1.440 58 F HN 0.585 nan 8.300 nan 0.000 0.569 59 G N -0.856 108.000 108.800 0.092 0.000 3.258 59 G HA2 -0.032 3.929 3.960 0.002 0.000 0.175 59 G HA3 -0.032 3.929 3.960 0.002 0.000 0.175 59 G C 0.215 175.092 174.900 -0.038 0.000 1.261 59 G CA 0.005 45.137 45.100 0.053 0.000 0.881 59 G HN 0.292 nan 8.290 nan 0.000 0.851 60 T N 1.113 115.627 114.554 -0.067 0.000 2.908 60 T HA 0.328 4.679 4.350 0.002 0.000 0.301 60 T C 0.242 174.826 174.700 -0.192 0.000 1.019 60 T CA -0.057 61.986 62.100 -0.094 0.000 1.152 60 T CB 1.415 70.240 68.868 -0.072 0.000 0.966 60 T HN 0.187 nan 8.240 nan 0.000 0.540 61 K N 2.268 122.588 120.400 -0.133 0.000 2.489 61 K HA 0.027 4.348 4.320 0.002 0.000 0.278 61 K C 0.509 177.025 176.600 -0.141 0.000 1.000 61 K CA -0.135 56.071 56.287 -0.136 0.000 1.012 61 K CB 0.215 32.690 32.500 -0.043 0.000 0.903 61 K HN 0.580 nan 8.250 nan 0.000 0.485 62 Y N 1.192 121.449 120.300 -0.070 0.000 2.241 62 Y HA -0.289 4.262 4.550 0.002 0.000 0.286 62 Y C 2.358 178.225 175.900 -0.055 0.000 1.166 62 Y CA 1.528 59.574 58.100 -0.090 0.000 1.203 62 Y CB -0.298 38.124 38.460 -0.064 0.000 0.977 62 Y HN 0.757 nan 8.280 nan 0.000 0.529 63 E N 0.394 120.662 120.200 0.112 0.000 2.070 63 E HA -0.248 4.103 4.350 0.002 0.000 0.197 63 E C 1.483 178.111 176.600 0.048 0.000 1.004 63 E CA 1.740 58.171 56.400 0.052 0.000 0.805 63 E CB -0.046 29.658 29.700 0.007 0.000 0.744 63 E HN 0.485 nan 8.360 nan 0.000 0.451 64 D N 0.384 120.786 120.400 0.003 0.000 2.117 64 D HA -0.147 4.494 4.640 0.002 0.000 0.198 64 D C 2.169 178.448 176.300 -0.034 0.000 0.982 64 D CA 0.972 54.969 54.000 -0.005 0.000 0.828 64 D CB -0.241 40.547 40.800 -0.020 0.000 0.967 64 D HN 0.343 nan 8.370 nan 0.000 0.464 65 I N 0.435 120.912 120.570 -0.155 0.000 2.286 65 I HA -0.306 3.866 4.170 0.002 0.000 0.248 65 I C 2.419 178.441 176.117 -0.158 0.000 1.115 65 I CA 0.828 61.906 61.300 -0.369 0.000 1.392 65 I CB -0.279 37.358 38.000 -0.605 0.000 1.065 65 I HN -0.042 nan 8.210 nan 0.000 0.418 66 Y N 2.171 122.392 120.300 -0.132 0.000 2.114 66 Y HA -0.331 4.220 4.550 0.002 0.000 0.282 66 Y C 2.712 178.584 175.900 -0.047 0.000 1.165 66 Y CA 1.792 59.846 58.100 -0.077 0.000 1.148 66 Y CB -0.283 38.150 38.460 -0.045 0.000 0.972 66 Y HN 0.035 nan 8.280 nan 0.000 0.504 67 R N -0.467 120.173 120.500 0.234 0.000 2.073 67 R HA -0.177 4.164 4.340 0.002 0.000 0.234 67 R C 1.984 178.333 176.300 0.082 0.000 1.134 67 R CA 1.539 57.742 56.100 0.171 0.000 0.952 67 R CB -0.721 29.654 30.300 0.125 0.000 0.850 67 R HN 0.334 nan 8.270 nan 0.000 0.433 68 D N 0.682 121.116 120.400 0.058 0.000 2.123 68 D HA -0.143 4.499 4.640 0.002 0.000 0.196 68 D C 1.776 178.095 176.300 0.032 0.000 0.992 68 D CA 1.004 55.049 54.000 0.074 0.000 0.833 68 D CB 0.092 40.993 40.800 0.169 0.000 0.954 68 D HN -0.004 nan 8.370 nan 0.000 0.455 69 L N 0.585 121.760 121.223 -0.079 0.000 2.027 69 L HA -0.081 4.260 4.340 0.002 0.000 0.206 69 L C 2.431 179.336 176.870 0.058 0.000 1.074 69 L CA 1.440 56.152 54.840 -0.213 0.000 0.745 69 L CB -1.403 40.337 42.059 -0.532 0.000 0.898 69 L HN 0.259 nan 8.230 nan 0.000 0.433 70 E N 0.355 120.563 120.200 0.013 0.000 2.058 70 E HA -0.221 4.130 4.350 0.002 0.000 0.194 70 E C 2.147 178.816 176.600 0.115 0.000 0.997 70 E CA 1.882 58.330 56.400 0.080 0.000 0.801 70 E CB 0.137 29.892 29.700 0.092 0.000 0.746 70 E HN 0.516 nan 8.360 nan 0.000 0.450 71 S N -0.254 115.505 115.700 0.099 0.000 2.507 71 S HA -0.055 4.416 4.470 0.002 0.000 0.235 71 S C 1.597 176.259 174.600 0.102 0.000 0.988 71 S CA 0.656 58.910 58.200 0.090 0.000 0.944 71 S CB 0.002 63.247 63.200 0.074 0.000 0.762 71 S HN 0.188 nan 8.310 nan 0.000 0.526 72 K N 0.492 120.980 120.400 0.147 0.000 2.202 72 K HA 0.139 4.460 4.320 0.002 0.000 0.201 72 K C 0.028 176.746 176.600 0.197 0.000 1.051 72 K CA 0.846 57.244 56.287 0.185 0.000 0.977 72 K CB 0.233 32.895 32.500 0.271 0.000 0.792 72 K HN 0.267 nan 8.250 nan 0.000 0.469 73 D N 0.215 120.771 120.400 0.259 0.000 2.926 73 D HA -0.013 4.628 4.640 0.002 0.000 0.234 73 D C 0.099 176.511 176.300 0.186 0.000 1.434 73 D CA 0.043 54.138 54.000 0.157 0.000 0.951 73 D CB 0.262 41.074 40.800 0.019 0.000 1.500 73 D HN -0.095 nan 8.370 nan 0.000 0.558 74 K N 1.061 121.549 120.400 0.146 0.000 2.173 74 K HA -0.266 4.055 4.320 0.002 0.000 0.207 74 K C 1.553 178.206 176.600 0.088 0.000 1.046 74 K CA 2.064 58.422 56.287 0.118 0.000 0.929 74 K CB 0.310 32.864 32.500 0.091 0.000 0.720 74 K HN 0.256 nan 8.250 nan 0.000 0.453 75 E N 0.368 120.613 120.200 0.074 0.000 2.007 75 E HA -0.232 4.119 4.350 0.002 0.000 0.194 75 E C 1.799 178.427 176.600 0.047 0.000 0.999 75 E CA 1.835 58.268 56.400 0.056 0.000 0.811 75 E CB -0.711 29.022 29.700 0.055 0.000 0.762 75 E HN 0.381 nan 8.360 nan 0.000 0.450 76 F N -0.368 119.497 119.950 -0.142 0.000 2.146 76 F HA -0.123 4.405 4.527 0.002 0.000 0.298 76 F C 1.595 177.249 175.800 -0.243 0.000 1.096 76 F CA 1.369 59.222 58.000 -0.245 0.000 1.275 76 F CB -0.264 38.489 39.000 -0.411 0.000 1.008 76 F HN 0.077 nan 8.300 nan 0.000 0.480 77 Y N 0.493 120.810 120.300 0.028 0.000 2.616 77 Y HA -0.066 4.485 4.550 0.002 0.000 0.296 77 Y C 2.577 178.381 175.900 -0.161 0.000 1.154 77 Y CA 1.084 59.118 58.100 -0.109 0.000 1.325 77 Y CB -1.307 37.152 38.460 -0.002 0.000 1.007 77 Y HN 0.207 nan 8.280 nan 0.000 0.542 78 T N -4.327 110.215 114.554 -0.020 0.000 3.031 78 T HA -0.052 4.299 4.350 0.002 0.000 0.254 78 T C 1.756 176.411 174.700 -0.075 0.000 1.060 78 T CA 0.613 62.700 62.100 -0.022 0.000 1.135 78 T CB -0.044 68.829 68.868 0.008 0.000 0.896 78 T HN 0.056 nan 8.240 nan 0.000 0.472 79 Q N 3.063 122.772 119.800 -0.153 0.000 1.967 79 Q HA -0.061 4.280 4.340 0.002 0.000 0.202 79 Q C 1.883 177.755 176.000 -0.213 0.000 0.985 79 Q CA 2.059 57.753 55.803 -0.183 0.000 0.839 79 Q CB -0.575 28.025 28.738 -0.230 0.000 0.906 79 Q HN 0.788 nan 8.270 nan 0.000 0.423 80 N N -0.508 117.984 118.700 -0.347 0.000 2.627 80 N HA 0.029 4.770 4.740 0.002 0.000 0.196 80 N C 0.453 175.883 175.510 -0.135 0.000 1.268 80 N CA 0.924 53.821 53.050 -0.256 0.000 0.904 80 N CB -0.537 37.744 38.487 -0.344 0.000 1.016 80 N HN 0.357 nan 8.380 nan 0.000 0.448 81 G N -0.309 108.425 108.800 -0.110 0.000 2.273 81 G HA2 -0.252 3.709 3.960 0.002 0.000 0.280 81 G HA3 -0.252 3.709 3.960 0.002 0.000 0.280 81 G C 0.529 175.428 174.900 -0.002 0.000 1.047 81 G CA 0.369 45.440 45.100 -0.050 0.000 0.869 81 G HN 0.320 nan 8.290 nan 0.000 0.502 82 L N -0.808 120.410 121.223 -0.008 0.000 2.068 82 L HA 0.189 4.530 4.340 0.002 0.000 0.204 82 L C 3.018 179.859 176.870 -0.049 0.000 1.076 82 L CA 1.745 56.586 54.840 0.001 0.000 0.753 82 L CB -0.910 41.190 42.059 0.068 0.000 0.910 82 L HN 0.474 nan 8.230 nan 0.000 0.439 83 L N -1.074 120.097 121.223 -0.088 0.000 2.093 83 L HA -0.169 4.172 4.340 0.002 0.000 0.208 83 L C 1.786 178.667 176.870 0.017 0.000 1.085 83 L CA 0.478 55.172 54.840 -0.244 0.000 0.755 83 L CB -0.534 41.328 42.059 -0.328 0.000 0.904 83 L HN 0.360 nan 8.230 nan 0.000 0.435 87 D N 0.884 121.319 120.400 0.059 0.000 2.178 87 D HA -0.181 4.460 4.640 0.002 0.000 0.201 87 D C 2.130 178.324 176.300 -0.177 0.000 0.980 87 D CA 1.252 55.235 54.000 -0.029 0.000 0.842 87 D CB 0.283 41.072 40.800 -0.019 0.000 0.948 87 D HN 0.045 nan 8.370 nan 0.000 0.472 88 R N 0.345 120.710 120.500 -0.224 0.000 2.062 88 R HA -0.036 4.305 4.340 0.002 0.000 0.229 88 R C 1.458 177.614 176.300 -0.239 0.000 1.128 88 R CA 1.090 57.059 56.100 -0.218 0.000 0.960 88 R CB -0.518 29.704 30.300 -0.131 0.000 0.855 88 R HN 0.281 nan 8.270 nan 0.000 0.432 89 N N 1.412 119.905 118.700 -0.345 0.000 2.331 89 N HA -0.174 4.567 4.740 0.002 0.000 0.180 89 N C 1.823 177.017 175.510 -0.527 0.000 1.019 89 N CA 1.032 53.724 53.050 -0.596 0.000 0.881 89 N CB -0.480 37.346 38.487 -1.103 0.000 0.972 89 N HN 0.405 nan 8.380 nan 0.000 0.435 90 R N 1.479 121.797 120.500 -0.304 0.000 2.241 90 R HA 0.022 4.363 4.340 0.002 0.000 0.224 90 R C 1.549 177.809 176.300 -0.067 0.000 1.101 90 R CA 0.982 57.037 56.100 -0.076 0.000 0.995 90 R CB -0.036 30.239 30.300 -0.042 0.000 0.870 90 R HN 0.163 nan 8.270 nan 0.000 0.463 91 R N 0.015 120.443 120.500 -0.120 0.000 2.206 91 R HA 0.168 4.509 4.340 0.002 0.000 0.198 91 R C 2.034 178.276 176.300 -0.097 0.000 0.986 91 R CA 0.327 56.371 56.100 -0.094 0.000 1.029 91 R CB 0.224 30.463 30.300 -0.101 0.000 0.966 91 R HN 0.232 nan 8.270 nan 0.000 0.487 92 I N 0.614 121.090 120.570 -0.156 0.000 2.500 92 I HA -0.002 4.170 4.170 0.002 0.000 0.252 92 I C 1.097 177.123 176.117 -0.151 0.000 1.142 92 I CA 1.132 62.312 61.300 -0.199 0.000 1.451 92 I CB -0.537 37.230 38.000 -0.389 0.000 1.093 92 I HN 0.054 nan 8.210 nan 0.000 0.430 93 K N 0.080 120.434 120.400 -0.075 0.000 2.367 93 K HA 0.294 4.615 4.320 0.002 0.000 0.272 93 K C 0.083 176.771 176.600 0.146 0.000 1.046 93 K CA -0.512 55.807 56.287 0.054 0.000 0.895 93 K CB 2.488 35.068 32.500 0.133 0.000 1.512 93 K HN -0.368 nan 8.250 nan 0.000 0.433 94 K N -0.634 119.865 120.400 0.165 0.000 2.325 94 K HA 0.254 4.575 4.320 0.002 0.000 0.203 94 K C -0.448 176.191 176.600 0.065 0.000 1.128 94 K CA 0.685 57.052 56.287 0.133 0.000 0.931 94 K CB 0.456 32.986 32.500 0.050 0.000 1.125 94 K HN 0.634 nan 8.250 nan 0.000 0.487 95 C N 0.859 120.103 119.300 -0.093 0.000 2.783 95 C HA 0.680 5.141 4.460 0.002 0.000 0.312 95 C C -2.807 171.956 174.990 -0.379 0.000 1.182 95 C CA -2.604 56.151 59.018 -0.438 0.000 1.432 95 C CB 2.009 29.624 27.740 -0.208 0.000 1.933 95 C HN 0.217 nan 8.230 nan 0.000 0.473 96 P HA 0.219 nan 4.420 nan 0.000 0.276 96 P C -0.241 177.235 177.300 0.292 0.000 1.253 96 P CA 0.914 63.976 63.100 -0.064 0.000 0.766 96 P CB 0.775 32.390 31.700 -0.141 0.000 0.845 97 E N 3.979 124.382 120.200 0.337 0.000 2.280 97 E HA 0.398 4.749 4.350 0.002 0.000 0.264 97 E C -0.402 176.307 176.600 0.182 0.000 1.064 97 E CA -1.090 55.509 56.400 0.332 0.000 0.900 97 E CB 1.487 31.391 29.700 0.339 0.000 1.123 97 E HN 0.394 nan 8.360 nan 0.000 0.418 98 R N 0.759 121.118 120.500 -0.235 0.000 2.255 98 R HA 0.145 4.487 4.340 0.002 0.000 0.326 98 R C 0.588 176.771 176.300 -0.196 0.000 0.986 98 R CA -0.429 55.293 56.100 -0.629 0.000 0.847 98 R CB 0.464 30.186 30.300 -0.964 0.000 1.111 98 R HN 0.595 nan 8.270 nan 0.000 0.452 99 F N 3.605 123.422 119.950 -0.222 0.000 2.032 99 F HA -0.349 4.179 4.527 0.002 0.000 0.297 99 F C 2.065 177.604 175.800 -0.434 0.000 1.125 99 F CA 2.282 60.075 58.000 -0.345 0.000 1.202 99 F CB 0.092 38.963 39.000 -0.215 0.000 0.958 99 F HN 0.617 nan 8.300 nan 0.000 0.491 100 Q N -0.696 118.742 119.800 -0.603 0.000 2.576 100 Q HA -0.155 4.186 4.340 0.002 0.000 0.218 100 Q C 0.056 175.762 176.000 -0.489 0.000 0.983 100 Q CA 1.428 56.638 55.803 -0.989 0.000 0.920 100 Q CB -0.579 27.631 28.738 -0.880 0.000 0.973 100 Q HN 0.481 nan 8.270 nan 0.000 0.528 101 D N 0.788 120.972 120.400 -0.361 0.000 2.593 101 D HA 0.142 4.783 4.640 0.002 0.000 0.241 101 D C -0.384 175.810 176.300 -0.176 0.000 1.257 101 D CA 0.107 53.989 54.000 -0.197 0.000 0.828 101 D CB 0.917 41.634 40.800 -0.139 0.000 1.049 101 D HN 0.100 nan 8.370 nan 0.000 0.490 102 T N -0.934 113.449 114.554 -0.285 0.000 2.927 102 T HA 0.327 4.678 4.350 0.002 0.000 0.286 102 T C 0.708 175.275 174.700 -0.222 0.000 1.040 102 T CA -0.353 61.613 62.100 -0.223 0.000 1.010 102 T CB 1.735 70.400 68.868 -0.339 0.000 1.177 102 T HN -0.316 nan 8.240 nan 0.000 0.546 103 K N 0.264 120.565 120.400 -0.165 0.000 2.474 103 K HA 0.252 4.573 4.320 0.002 0.000 0.204 103 K C 0.248 176.707 176.600 -0.235 0.000 1.220 103 K CA 0.080 56.266 56.287 -0.168 0.000 0.966 103 K CB 0.389 32.817 32.500 -0.119 0.000 1.049 103 K HN 0.660 nan 8.250 nan 0.000 0.554 104 E N 2.100 122.161 120.200 -0.232 0.000 2.459 104 E HA -0.068 4.283 4.350 0.002 0.000 0.264 104 E C -0.090 176.102 176.600 -0.680 0.000 1.055 104 E CA 0.712 56.881 56.400 -0.385 0.000 0.957 104 E CB 0.394 29.938 29.700 -0.260 0.000 0.952 104 E HN 0.080 nan 8.360 nan 0.000 0.448 105 Q N 1.241 120.512 119.800 -0.882 0.000 2.297 105 Q HA 0.610 4.951 4.340 0.002 0.000 0.268 105 Q C -0.941 174.509 176.000 -0.917 0.000 1.045 105 Q CA -0.614 54.605 55.803 -0.973 0.000 0.861 105 Q CB 1.401 29.466 28.738 -1.123 0.000 1.344 105 Q HN 0.332 nan 8.270 nan 0.000 0.452 106 F N -0.781 119.333 119.950 0.274 0.000 2.869 106 F HA 0.266 4.794 4.527 0.001 0.000 0.325 106 F C -0.077 175.886 175.800 0.272 0.000 1.184 106 F CA -0.820 57.327 58.000 0.246 0.000 0.951 106 F CB 1.155 40.298 39.000 0.240 0.000 1.421 106 F HN 0.451 nan 8.300 nan 0.000 0.501 107 D N -0.172 120.480 120.400 0.420 0.000 2.431 107 D HA 0.277 4.918 4.640 0.002 0.000 0.227 107 D C -0.465 176.011 176.300 0.293 0.000 1.030 107 D CA 0.780 54.966 54.000 0.310 0.000 0.897 107 D CB 0.868 41.813 40.800 0.242 0.000 1.058 107 D HN 0.140 nan 8.370 nan 0.000 0.500 108 I N 1.291 121.994 120.570 0.221 0.000 2.468 108 I HA 0.279 4.450 4.170 0.002 0.000 0.284 108 I C -1.107 175.037 176.117 0.044 0.000 1.038 108 I CA -0.340 61.033 61.300 0.121 0.000 1.083 108 I CB 2.281 40.292 38.000 0.018 0.000 1.223 108 I HN -0.158 nan 8.210 nan 0.000 0.443 109 I N 6.812 127.403 120.570 0.035 0.000 2.328 109 I HA 0.383 4.555 4.170 0.002 0.000 0.287 109 I C -0.540 175.532 176.117 -0.075 0.000 1.012 109 I CA -0.852 60.414 61.300 -0.056 0.000 1.195 109 I CB 1.310 39.277 38.000 -0.055 0.000 1.350 109 I HN 0.152 nan 8.210 nan 0.000 0.464 110 V N 5.096 124.948 119.914 -0.103 0.000 2.439 110 V HA 0.372 4.493 4.120 0.002 0.000 0.282 110 V C 0.412 176.467 176.094 -0.065 0.000 1.039 110 V CA -0.484 61.773 62.300 -0.072 0.000 0.913 110 V CB 1.488 33.250 31.823 -0.101 0.000 0.983 110 V HN 0.799 nan 8.190 nan 0.000 0.460 111 T N 1.059 115.611 114.554 -0.003 0.000 2.824 111 T HA 0.479 4.830 4.350 0.002 0.000 0.280 111 T C 0.870 175.576 174.700 0.010 0.000 0.995 111 T CA -0.267 61.839 62.100 0.010 0.000 1.009 111 T CB 1.683 70.614 68.868 0.104 0.000 0.955 111 T HN 0.555 nan 8.240 nan 0.000 0.452 112 V N -0.957 118.959 119.914 0.003 0.000 2.878 112 V HA 0.302 4.423 4.120 0.002 0.000 0.250 112 V C 0.692 176.789 176.094 0.005 0.000 1.075 112 V CA 0.512 62.813 62.300 0.002 0.000 1.096 112 V CB -0.722 31.105 31.823 0.006 0.000 0.724 112 V HN 0.976 nan 8.190 nan 0.000 0.467 113 E N -0.288 119.921 120.200 0.015 0.000 2.320 113 E HA 0.267 4.618 4.350 0.002 0.000 0.264 113 E C 0.634 177.241 176.600 0.011 0.000 0.923 113 E CA -0.485 55.922 56.400 0.012 0.000 0.796 113 E CB 2.146 31.863 29.700 0.028 0.000 1.262 113 E HN 0.183 nan 8.360 nan 0.000 0.428 114 E N 1.628 121.822 120.200 -0.010 0.000 2.072 114 E HA -0.160 4.191 4.350 0.002 0.000 0.191 114 E C 1.442 178.071 176.600 0.049 0.000 0.985 114 E CA 0.951 57.333 56.400 -0.029 0.000 0.801 114 E CB 0.143 29.810 29.700 -0.055 0.000 0.750 114 E HN 0.457 nan 8.360 nan 0.000 0.452 115 R N -0.257 120.274 120.500 0.052 0.000 2.328 115 R HA 0.074 4.415 4.340 0.002 0.000 0.206 115 R C 1.513 177.861 176.300 0.081 0.000 0.990 115 R CA 0.217 56.359 56.100 0.071 0.000 1.085 115 R CB 0.169 30.502 30.300 0.056 0.000 0.998 115 R HN -0.017 nan 8.270 nan 0.000 0.484 116 V N -0.300 119.666 119.914 0.087 0.000 2.922 116 V HA -0.085 4.036 4.120 0.002 0.000 0.242 116 V C 1.651 177.792 176.094 0.077 0.000 1.094 116 V CA 0.620 62.958 62.300 0.063 0.000 1.106 116 V CB -0.402 31.446 31.823 0.041 0.000 0.799 116 V HN 0.324 nan 8.190 nan 0.000 0.474 117 Y N 1.638 121.913 120.300 -0.042 0.000 2.200 117 Y HA -0.182 4.369 4.550 0.002 0.000 0.290 117 Y C 2.045 177.930 175.900 -0.026 0.000 1.137 117 Y CA 1.901 59.971 58.100 -0.050 0.000 1.163 117 Y CB -0.186 38.252 38.460 -0.037 0.000 0.988 117 Y HN 0.279 nan 8.280 nan 0.000 0.518 118 D N -0.186 120.390 120.400 0.292 0.000 2.403 118 D HA -0.093 4.549 4.640 0.002 0.000 0.227 118 D C 1.527 177.874 176.300 0.077 0.000 0.995 118 D CA 0.629 54.735 54.000 0.176 0.000 0.928 118 D CB 0.089 40.974 40.800 0.140 0.000 0.887 118 D HN 0.318 nan 8.370 nan 0.000 0.529 119 L N -0.878 120.380 121.223 0.058 0.000 2.435 119 L HA 0.091 4.432 4.340 0.002 0.000 0.195 119 L C 2.089 178.992 176.870 0.054 0.000 1.072 119 L CA 0.569 55.442 54.840 0.055 0.000 0.833 119 L CB -0.608 41.485 42.059 0.057 0.000 1.081 119 L HN -0.179 nan 8.230 nan 0.000 0.485 120 V N -0.360 119.545 119.914 -0.015 0.000 2.688 120 V HA -0.171 3.950 4.120 0.002 0.000 0.256 120 V C 1.274 177.361 176.094 -0.011 0.000 1.084 120 V CA 0.619 62.895 62.300 -0.040 0.000 1.103 120 V CB -0.442 31.165 31.823 -0.361 0.000 0.688 120 V HN 0.070 nan 8.190 nan 0.000 0.480 129 S N 1.075 116.799 115.700 0.041 0.000 2.704 129 S HA 0.494 4.965 4.470 0.002 0.000 0.296 129 S C 0.780 175.384 174.600 0.008 0.000 1.138 129 S CA 0.056 58.267 58.200 0.019 0.000 0.875 129 S CB 1.133 64.345 63.200 0.020 0.000 1.151 129 S HN 0.626 nan 8.310 nan 0.000 0.500 130 V N 0.172 120.083 119.914 -0.005 0.000 3.488 130 V HA 0.154 4.275 4.120 0.002 0.000 0.273 130 V C 0.566 176.657 176.094 -0.005 0.000 1.209 130 V CA 1.658 63.951 62.300 -0.012 0.000 1.179 130 V CB -1.386 30.427 31.823 -0.016 0.000 0.842 130 V HN 0.680 nan 8.190 nan 0.000 0.515 131 D N 0.502 120.910 120.400 0.013 0.000 2.277 131 D HA 0.047 4.688 4.640 0.002 0.000 0.209 131 D C 1.228 177.553 176.300 0.042 0.000 0.970 131 D CA 0.839 54.855 54.000 0.027 0.000 0.874 131 D CB -0.284 40.538 40.800 0.037 0.000 0.982 131 D HN 0.583 nan 8.370 nan 0.000 0.504 132 N N 0.733 119.458 118.700 0.043 0.000 2.725 132 N HA -0.222 4.519 4.740 0.002 0.000 0.251 132 N C -0.920 174.658 175.510 0.114 0.000 1.031 132 N CA 0.331 53.377 53.050 -0.006 0.000 0.720 132 N CB -0.675 37.752 38.487 -0.099 0.000 0.930 132 N HN 0.343 nan 8.380 nan 0.000 0.543 133 R N -0.307 120.344 120.500 0.250 0.000 2.407 133 R HA 0.647 4.988 4.340 0.002 0.000 0.303 133 R C -2.741 173.802 176.300 0.404 0.000 0.981 133 R CA -1.744 54.537 56.100 0.300 0.000 0.905 133 R CB 1.647 32.092 30.300 0.242 0.000 1.099 133 R HN 0.063 nan 8.270 nan 0.000 0.459 134 P HA 0.108 nan 4.420 nan 0.000 0.290 134 P C -1.002 176.149 177.300 -0.248 0.000 1.276 134 P CA -0.515 62.483 63.100 -0.169 0.000 0.808 134 P CB 1.875 33.480 31.700 -0.159 0.000 0.966 135 V N 4.700 124.326 119.914 -0.480 0.000 2.540 135 V HA 0.355 4.476 4.120 0.002 0.000 0.302 135 V C -0.994 174.813 176.094 -0.478 0.000 1.035 135 V CA -0.681 61.436 62.300 -0.305 0.000 0.873 135 V CB 1.158 32.828 31.823 -0.255 0.000 0.992 135 V HN 0.527 nan 8.190 nan 0.000 0.428 136 H N 4.709 123.764 119.070 -0.026 0.000 2.640 136 H HA 0.439 4.996 4.556 0.002 0.000 0.297 136 H C -0.151 175.189 175.328 0.021 0.000 1.073 136 H CA -0.473 55.593 56.048 0.030 0.000 1.305 136 H CB 1.337 31.166 29.762 0.112 0.000 1.404 136 H HN 0.423 nan 8.280 nan 0.000 0.459 137 V N 6.257 126.186 119.914 0.024 0.000 2.338 137 V HA 0.069 4.190 4.120 0.002 0.000 0.255 137 V C 0.186 176.393 176.094 0.188 0.000 1.082 137 V CA -0.178 62.108 62.300 -0.023 0.000 0.951 137 V CB -0.614 31.038 31.823 -0.286 0.000 1.102 137 V HN 0.613 nan 8.190 nan 0.000 0.489 138 L N 4.349 125.681 121.223 0.182 0.000 2.289 138 L HA 0.476 4.817 4.340 0.002 0.000 0.285 138 L C 0.248 177.222 176.870 0.173 0.000 1.049 138 L CA -0.277 54.678 54.840 0.191 0.000 0.804 138 L CB 1.257 43.343 42.059 0.044 0.000 1.195 138 L HN 0.554 nan 8.230 nan 0.000 0.428 139 N N 2.510 121.289 118.700 0.131 0.000 2.621 139 N HA 0.312 5.054 4.740 0.002 0.000 0.237 139 N C -1.299 174.189 175.510 -0.036 0.000 0.997 139 N CA -0.411 52.647 53.050 0.014 0.000 0.918 139 N CB 1.200 39.548 38.487 -0.231 0.000 1.122 139 N HN 0.256 nan 8.380 nan 0.000 0.510 140 V N 3.272 123.177 119.914 -0.014 0.000 2.334 140 V HA 0.183 4.304 4.120 0.002 0.000 0.267 140 V C -0.166 175.924 176.094 -0.006 0.000 1.040 140 V CA -0.854 61.444 62.300 -0.003 0.000 0.866 140 V CB 0.657 32.478 31.823 -0.003 0.000 1.019 140 V HN 0.646 nan 8.190 nan 0.000 0.468 141 D N 3.779 124.174 120.400 -0.010 0.000 2.487 141 D HA 0.188 4.829 4.640 0.002 0.000 0.243 141 D C -0.008 176.291 176.300 -0.002 0.000 1.154 141 D CA 0.617 54.610 54.000 -0.012 0.000 0.876 141 D CB 1.821 42.609 40.800 -0.019 0.000 1.161 141 D HN 0.489 nan 8.370 nan 0.000 0.478 142 V N 1.563 121.476 119.914 -0.001 0.000 2.612 142 V HA 0.294 4.415 4.120 0.002 0.000 0.301 142 V C -0.285 175.813 176.094 0.006 0.000 1.059 142 V CA -0.831 61.470 62.300 0.002 0.000 0.886 142 V CB 1.651 33.474 31.823 0.001 0.000 1.007 142 V HN 0.230 nan 8.190 nan 0.000 0.426 143 V N 3.857 123.775 119.914 0.006 0.000 3.287 143 V HA 0.160 4.281 4.120 0.002 0.000 0.306 143 V C 0.620 176.724 176.094 0.017 0.000 1.103 143 V CA 0.558 62.863 62.300 0.010 0.000 1.159 143 V CB 1.109 32.935 31.823 0.006 0.000 1.036 143 V HN 1.132 nan 8.190 nan 0.000 0.487 144 D N 3.079 123.493 120.400 0.024 0.000 2.500 144 D HA 0.316 4.957 4.640 0.002 0.000 0.219 144 D C -0.492 175.828 176.300 0.032 0.000 1.137 144 D CA -0.298 53.721 54.000 0.032 0.000 0.946 144 D CB -0.498 40.327 40.800 0.043 0.000 1.022 144 D HN 0.770 nan 8.370 nan 0.000 0.518 145 N N 0.428 119.144 118.700 0.026 0.000 2.555 145 N HA 0.371 5.112 4.740 0.002 0.000 0.265 145 N C 0.570 176.092 175.510 0.020 0.000 1.135 145 N CA -0.483 52.581 53.050 0.024 0.000 0.925 145 N CB 0.988 39.486 38.487 0.018 0.000 1.662 145 N HN -0.041 nan 8.380 nan 0.000 0.489 146 A N 1.075 123.905 122.820 0.017 0.000 1.929 146 A HA -0.355 3.966 4.320 0.002 0.000 0.221 146 A C 1.808 179.401 177.584 0.015 0.000 1.211 146 A CA 2.375 54.419 52.037 0.012 0.000 0.657 146 A CB -1.155 17.844 19.000 -0.002 0.000 0.827 146 A HN 0.917 nan 8.150 nan 0.000 0.462 147 E N -0.751 119.456 120.200 0.011 0.000 1.996 147 E HA -0.264 4.087 4.350 0.002 0.000 0.197 147 E C 1.741 178.353 176.600 0.021 0.000 1.002 147 E CA 1.381 57.790 56.400 0.015 0.000 0.840 147 E CB -0.335 29.368 29.700 0.006 0.000 0.786 147 E HN 0.486 nan 8.360 nan 0.000 0.469 148 D N -0.603 119.805 120.400 0.013 0.000 2.311 148 D HA -0.117 4.525 4.640 0.002 0.000 0.212 148 D C 1.577 177.885 176.300 0.013 0.000 0.972 148 D CA 1.085 55.092 54.000 0.012 0.000 0.887 148 D CB -0.091 40.712 40.800 0.005 0.000 0.915 148 D HN 0.349 nan 8.370 nan 0.000 0.497 149 A N -0.325 122.505 122.820 0.016 0.000 1.902 149 A HA -0.020 4.301 4.320 0.002 0.000 0.217 149 A C 1.228 178.813 177.584 0.003 0.000 1.181 149 A CA 0.570 52.615 52.037 0.013 0.000 0.623 149 A CB -0.429 18.584 19.000 0.021 0.000 0.818 149 A HN 0.332 nan 8.150 nan 0.000 0.443 153 A N 0.813 123.539 122.820 -0.157 0.000 1.883 153 A HA 0.149 4.470 4.320 0.002 0.000 0.217 153 A C 2.041 179.290 177.584 -0.557 0.000 1.186 153 A CA 1.948 53.773 52.037 -0.352 0.000 0.624 153 A CB -0.685 18.030 19.000 -0.475 0.000 0.822 153 A HN 0.373 nan 8.150 nan 0.000 0.444 154 F N -0.002 119.556 119.950 -0.654 0.000 2.126 154 F HA -0.194 4.334 4.527 0.001 0.000 0.299 154 F C 2.473 178.166 175.800 -0.179 0.000 1.096 154 F CA 1.852 59.548 58.000 -0.506 0.000 1.255 154 F CB -0.436 38.377 39.000 -0.312 0.000 0.997 154 F HN 0.048 nan 8.300 nan 0.000 0.479 155 V N 0.039 120.015 119.914 0.102 0.000 2.307 155 V HA -0.278 3.843 4.120 0.002 0.000 0.245 155 V C 2.285 178.438 176.094 0.100 0.000 1.045 155 V CA 1.683 64.084 62.300 0.168 0.000 1.024 155 V CB -0.623 31.292 31.823 0.153 0.000 0.651 155 V HN 0.263 nan 8.190 nan 0.000 0.449 156 I N 0.291 120.843 120.570 -0.030 0.000 2.163 156 I HA -0.268 3.903 4.170 0.002 0.000 0.243 156 I C 2.607 178.623 176.117 -0.169 0.000 1.085 156 I CA 2.031 63.258 61.300 -0.122 0.000 1.347 156 I CB -0.756 37.169 38.000 -0.124 0.000 1.044 156 I HN 0.318 nan 8.210 nan 0.000 0.408 157 T N -0.344 114.137 114.554 -0.122 0.000 2.652 157 T HA -0.183 4.168 4.350 0.002 0.000 0.267 157 T C 0.819 175.486 174.700 -0.056 0.000 1.039 157 T CA 1.117 63.159 62.100 -0.096 0.000 1.153 157 T CB -0.443 68.475 68.868 0.084 0.000 0.863 157 T HN 0.342 nan 8.240 nan 0.000 0.428 165 K N 1.331 121.769 120.400 0.063 0.000 3.000 165 K HA 0.418 4.739 4.320 0.002 0.000 0.265 165 K C -0.221 176.396 176.600 0.028 0.000 1.260 165 K CA 0.776 57.091 56.287 0.047 0.000 1.209 165 K CB -0.099 32.429 32.500 0.047 0.000 1.484 165 K HN 0.206 nan 8.250 nan 0.000 0.283 166 S N 1.014 116.728 115.700 0.023 0.000 2.647 166 S HA 0.134 4.605 4.470 0.002 0.000 0.300 166 S C 0.644 175.255 174.600 0.018 0.000 1.129 166 S CA -0.654 57.553 58.200 0.012 0.000 1.029 166 S CB 1.544 64.739 63.200 -0.008 0.000 1.007 166 S HN 0.512 nan 8.310 nan 0.000 0.484 167 T N 0.068 114.634 114.554 0.020 0.000 3.129 167 T HA 0.215 4.566 4.350 0.002 0.000 0.251 167 T C 0.390 175.105 174.700 0.025 0.000 1.117 167 T CA 0.395 62.510 62.100 0.024 0.000 1.034 167 T CB -0.011 68.871 68.868 0.022 0.000 0.968 167 T HN 0.483 nan 8.240 nan 0.000 0.526 168 D N 0.187 120.599 120.400 0.019 0.000 2.692 168 D HA 0.158 4.799 4.640 0.002 0.000 0.290 168 D C 1.507 177.814 176.300 0.011 0.000 1.455 168 D CA -0.349 53.664 54.000 0.022 0.000 0.796 168 D CB 0.150 40.963 40.800 0.021 0.000 1.131 168 D HN 0.101 nan 8.370 nan 0.000 0.467 169 L N 0.778 122.001 121.223 -0.000 0.000 2.125 169 L HA -0.329 4.012 4.340 0.002 0.000 0.234 169 L C 1.180 178.011 176.870 -0.065 0.000 1.110 169 L CA 2.300 57.115 54.840 -0.041 0.000 0.832 169 L CB -0.717 41.321 42.059 -0.035 0.000 0.922 169 L HN 0.137 nan 8.230 nan 0.000 0.449 170 D N -0.203 120.198 120.400 0.002 0.000 2.127 170 D HA -0.212 4.429 4.640 0.002 0.000 0.190 170 D C 1.779 178.112 176.300 0.055 0.000 1.000 170 D CA 1.690 55.729 54.000 0.065 0.000 0.839 170 D CB -0.186 40.705 40.800 0.152 0.000 0.955 170 D HN 0.424 nan 8.370 nan 0.000 0.446 171 N N 0.260 118.988 118.700 0.048 0.000 2.461 171 N HA -0.045 4.696 4.740 0.002 0.000 0.188 171 N C 0.264 175.783 175.510 0.016 0.000 1.134 171 N CA 0.491 53.568 53.050 0.044 0.000 0.878 171 N CB 0.366 38.880 38.487 0.045 0.000 0.972 171 N HN 0.280 nan 8.380 nan 0.000 0.456 172 D N 0.578 120.969 120.400 -0.014 0.000 2.628 172 D HA 0.166 4.807 4.640 0.002 0.000 0.258 172 D C 1.922 178.184 176.300 -0.064 0.000 1.165 172 D CA -0.099 53.882 54.000 -0.031 0.000 0.991 172 D CB -0.038 40.740 40.800 -0.035 0.000 1.104 172 D HN -0.095 nan 8.370 nan 0.000 0.438 173 I N 1.304 121.798 120.570 -0.127 0.000 4.409 173 I HA -0.513 3.658 4.170 0.002 0.000 0.103 173 I C 1.634 177.647 176.117 -0.174 0.000 0.661 173 I CA 2.266 63.440 61.300 -0.210 0.000 0.743 173 I CB -0.795 36.996 38.000 -0.347 0.000 0.636 173 I HN 0.044 nan 8.210 nan 0.000 0.213 174 D N 0.078 120.397 120.400 -0.135 0.000 2.133 174 D HA -0.254 4.387 4.640 0.002 0.000 0.192 174 D C 1.992 178.270 176.300 -0.036 0.000 1.001 174 D CA 1.850 55.806 54.000 -0.074 0.000 0.844 174 D CB -0.278 40.535 40.800 0.020 0.000 0.944 174 D HN 0.517 nan 8.370 nan 0.000 0.447 175 E N 0.161 120.348 120.200 -0.022 0.000 2.153 175 E HA -0.119 4.232 4.350 0.002 0.000 0.194 175 E C 1.892 178.489 176.600 -0.005 0.000 0.988 175 E CA 0.808 57.204 56.400 -0.006 0.000 0.811 175 E CB -0.116 29.583 29.700 -0.001 0.000 0.746 175 E HN 0.404 nan 8.360 nan 0.000 0.466 176 L N -0.494 120.714 121.223 -0.024 0.000 2.209 176 L HA 0.018 4.360 4.340 0.002 0.000 0.207 176 L C 2.117 178.999 176.870 0.019 0.000 1.094 176 L CA 0.177 55.014 54.840 -0.005 0.000 0.790 176 L CB -0.523 41.512 42.059 -0.040 0.000 0.932 176 L HN 0.073 nan 8.230 nan 0.000 0.447 177 I N 0.920 121.470 120.570 -0.034 0.000 2.208 177 I HA -0.255 3.916 4.170 0.002 0.000 0.245 177 I C 2.533 178.682 176.117 0.054 0.000 1.097 177 I CA 1.667 62.959 61.300 -0.014 0.000 1.363 177 I CB -0.983 36.963 38.000 -0.090 0.000 1.051 177 I HN 0.468 nan 8.210 nan 0.000 0.413 178 Q N -0.028 119.790 119.800 0.030 0.000 2.369 178 Q HA -0.113 4.228 4.340 0.002 0.000 0.206 178 Q C 1.659 177.679 176.000 0.034 0.000 0.963 178 Q CA 0.605 56.426 55.803 0.031 0.000 0.894 178 Q CB 0.116 28.865 28.738 0.019 0.000 0.965 178 Q HN 0.452 nan 8.270 nan 0.000 0.475 179 E N -0.601 119.630 120.200 0.052 0.000 2.447 179 E HA -0.010 4.341 4.350 0.002 0.000 0.195 179 E C 0.869 177.514 176.600 0.075 0.000 1.028 179 E CA 0.237 56.666 56.400 0.048 0.000 0.876 179 E CB 0.281 30.010 29.700 0.048 0.000 0.885 179 E HN 0.274 nan 8.360 nan 0.000 0.500 180 F N 1.171 121.100 119.950 -0.035 0.000 2.559 180 F HA 0.145 4.672 4.527 0.001 0.000 0.286 180 F C 1.945 177.725 175.800 -0.034 0.000 1.108 180 F CA 0.464 58.443 58.000 -0.036 0.000 1.436 180 F CB 0.527 39.499 39.000 -0.047 0.000 1.130 180 F HN -0.117 nan 8.300 nan 0.000 0.584 181 E N 0.261 120.510 120.200 0.082 0.000 2.015 181 E HA -0.249 4.102 4.350 0.002 0.000 0.191 181 E C 1.910 178.464 176.600 -0.077 0.000 0.991 181 E CA 1.387 57.791 56.400 0.008 0.000 0.802 181 E CB -0.254 29.471 29.700 0.042 0.000 0.759 181 E HN 0.353 nan 8.360 nan 0.000 0.447 182 E N 1.646 121.816 120.200 -0.050 0.000 2.065 182 E HA -0.275 4.076 4.350 0.002 0.000 0.201 182 E C 2.085 178.622 176.600 -0.105 0.000 1.016 182 E CA 1.688 58.052 56.400 -0.061 0.000 0.818 182 E CB -0.098 29.581 29.700 -0.035 0.000 0.749 182 E HN 0.031 nan 8.360 nan 0.000 0.453 183 R N -0.423 119.986 120.500 -0.151 0.000 2.080 183 R HA -0.098 4.243 4.340 0.002 0.000 0.236 183 R C 1.609 177.762 176.300 -0.245 0.000 1.137 183 R CA 1.667 57.650 56.100 -0.194 0.000 0.943 183 R CB -0.045 30.113 30.300 -0.237 0.000 0.846 183 R HN 0.113 nan 8.270 nan 0.000 0.431 184 R N 0.654 120.935 120.500 -0.366 0.000 2.317 184 R HA 0.069 4.410 4.340 0.002 0.000 0.208 184 R C 0.137 176.323 176.300 -0.189 0.000 0.914 184 R CA -0.048 55.860 56.100 -0.321 0.000 1.060 184 R CB -0.022 29.987 30.300 -0.486 0.000 1.015 184 R HN 0.042 nan 8.270 nan 0.000 0.498 185 K N 0.652 120.963 120.400 -0.148 0.000 3.071 185 K HA -0.198 4.123 4.320 0.002 0.000 0.265 185 K C -0.291 176.264 176.600 -0.075 0.000 1.060 185 K CA 0.626 56.858 56.287 -0.092 0.000 0.767 185 K CB -1.288 31.166 32.500 -0.077 0.000 1.241 185 K HN 0.236 nan 8.250 nan 0.000 0.486 186 R N -0.778 119.676 120.500 -0.077 0.000 2.787 186 R HA 0.627 4.968 4.340 0.002 0.000 0.271 186 R C -0.576 175.721 176.300 -0.005 0.000 0.993 186 R CA -1.027 55.053 56.100 -0.034 0.000 0.993 186 R CB 1.712 32.005 30.300 -0.012 0.000 1.155 186 R HN -0.066 nan 8.270 nan 0.000 0.486 187 V N 3.935 123.848 119.914 -0.001 0.000 2.347 187 V HA 0.374 4.495 4.120 0.002 0.000 0.280 187 V C -0.203 175.892 176.094 0.002 0.000 1.021 187 V CA -0.414 61.883 62.300 -0.004 0.000 0.847 187 V CB 1.281 33.090 31.823 -0.024 0.000 0.990 187 V HN 0.565 nan 8.190 nan 0.000 0.444 188 I N 6.298 126.880 120.570 0.019 0.000 2.502 188 I HA 0.332 4.503 4.170 0.002 0.000 0.276 188 I C 0.089 176.213 176.117 0.011 0.000 1.057 188 I CA -0.275 61.036 61.300 0.018 0.000 1.163 188 I CB 0.989 39.024 38.000 0.059 0.000 1.288 188 I HN 0.427 nan 8.210 nan 0.000 0.479 189 L N 4.639 125.822 121.223 -0.068 0.000 2.489 189 L HA 0.124 4.465 4.340 0.002 0.000 0.285 189 L C 0.007 176.974 176.870 0.161 0.000 1.259 189 L CA 0.535 55.335 54.840 -0.067 0.000 0.828 189 L CB -0.064 41.723 42.059 -0.452 0.000 1.094 189 L HN 0.561 nan 8.230 nan 0.000 0.524 190 H N 0.350 119.500 119.070 0.133 0.000 3.079 190 H HA 0.570 5.128 4.556 0.002 0.000 0.356 190 H C -1.467 173.958 175.328 0.162 0.000 1.221 190 H CA -0.647 55.502 56.048 0.168 0.000 1.185 190 H CB 1.808 31.624 29.762 0.089 0.000 1.882 190 H HN 0.578 nan 8.280 nan 0.000 0.543 191 S N 2.641 118.073 115.700 -0.446 0.000 2.582 191 S HA 0.310 4.781 4.470 0.002 0.000 0.296 191 S C -1.119 173.188 174.600 -0.488 0.000 1.118 191 S CA -0.474 57.450 58.200 -0.460 0.000 0.947 191 S CB -0.038 63.046 63.200 -0.194 0.000 1.131 191 S HN 1.126 nan 8.310 nan 0.000 0.453 192 V N 2.509 122.108 119.914 -0.524 0.000 2.326 192 V HA 0.462 4.583 4.120 0.002 0.000 0.249 192 V C 0.304 175.972 176.094 -0.711 0.000 1.114 192 V CA -0.518 61.425 62.300 -0.595 0.000 1.028 192 V CB -0.619 30.876 31.823 -0.547 0.000 1.170 192 V HN 0.803 nan 8.190 nan 0.000 0.494 193 L N 4.382 125.228 121.223 -0.629 0.000 2.456 193 L HA 0.608 4.949 4.340 0.002 0.000 0.257 193 L C -0.080 176.335 176.870 -0.758 0.000 1.162 193 L CA 0.115 54.635 54.840 -0.534 0.000 0.808 193 L CB 1.152 42.985 42.059 -0.377 0.000 1.136 193 L HN 0.521 nan 8.230 nan 0.000 0.466 194 F N -0.405 119.407 119.950 -0.230 0.000 2.551 194 F HA 0.444 4.972 4.527 0.002 0.000 0.316 194 F C 0.177 175.864 175.800 -0.188 0.000 1.089 194 F CA -0.632 57.254 58.000 -0.190 0.000 0.915 194 F CB 1.319 40.261 39.000 -0.097 0.000 1.186 194 F HN 0.173 nan 8.300 nan 0.000 0.456 195 Y N 0.000 120.414 120.300 0.190 0.000 2.660 195 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 195 Y CA 0.000 58.147 58.100 0.078 0.000 1.940 195 Y CB 0.000 38.486 38.460 0.044 0.000 1.050 195 Y HN 0.000 nan 8.280 nan 0.000 0.758