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 1gss_1_B DATA FIRST_RESID 1 DATA SEQUENCE PPYTVVYFPV RGRCAALRML LADQGQSWKE EVVTVETWGS LKASCLYGQL DATA SEQUENCE PKFQDGDLTL YQSNTILRHL GRTLGLYGKD QQEAALVDMV NDGVEDLRCK DATA SEQUENCE YISLIYTNYE AGKDDYVKAL PGQLKPFETL LSQNQGGKTF IVGDQISFAD DATA SEQUENCE YNLLDLLLIH EVLAPGCLDA FPLLSAYVGR LSARPKLKAF LASPEYVNLP DATA SEQUENCE INGNGKQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.066 177.300 -0.389 0.000 1.155 1 P CA 0.000 62.669 63.100 -0.718 0.000 0.800 1 P CB 0.000 31.414 31.700 -0.476 0.000 0.726 2 P HA 0.191 nan 4.420 nan 0.000 0.272 2 P C -1.103 175.964 177.300 -0.389 0.000 1.223 2 P CA -0.014 62.890 63.100 -0.327 0.000 0.784 2 P CB 0.535 32.149 31.700 -0.144 0.000 0.923 3 Y N 0.014 120.259 120.300 -0.091 0.000 2.316 3 Y HA 0.350 4.902 4.550 0.002 0.000 0.331 3 Y C 1.092 176.886 175.900 -0.177 0.000 1.083 3 Y CA 0.182 58.144 58.100 -0.230 0.000 1.206 3 Y CB 0.998 39.445 38.460 -0.022 0.000 1.195 3 Y HN 0.221 nan 8.280 nan 0.000 0.497 4 T N 3.418 117.853 114.554 -0.199 0.000 2.949 4 T HA 0.406 4.757 4.350 0.002 0.000 0.300 4 T C -1.044 173.622 174.700 -0.058 0.000 0.988 4 T CA -0.638 61.428 62.100 -0.058 0.000 0.993 4 T CB 0.772 69.591 68.868 -0.082 0.000 0.984 4 T HN 0.267 nan 8.240 nan 0.000 0.442 5 V N 4.618 124.636 119.914 0.174 0.000 2.364 5 V HA 0.513 4.635 4.120 0.002 0.000 0.272 5 V C 0.235 176.441 176.094 0.186 0.000 1.036 5 V CA -0.692 61.763 62.300 0.259 0.000 0.880 5 V CB 1.255 33.294 31.823 0.360 0.000 0.991 5 V HN 0.707 nan 8.190 nan 0.000 0.460 6 V N 5.605 125.607 119.914 0.146 0.000 2.378 6 V HA 0.768 4.889 4.120 0.002 0.000 0.288 6 V C -1.411 174.768 176.094 0.141 0.000 1.016 6 V CA -0.166 62.208 62.300 0.123 0.000 0.840 6 V CB 1.258 33.135 31.823 0.090 0.000 0.994 6 V HN 0.713 nan 8.190 nan 0.000 0.431 7 Y N 4.960 125.236 120.300 -0.040 0.000 2.638 7 Y HA 0.681 5.232 4.550 0.002 0.000 0.335 7 Y C -0.627 175.216 175.900 -0.096 0.000 1.155 7 Y CA -2.274 55.761 58.100 -0.107 0.000 1.046 7 Y CB 1.854 40.341 38.460 0.046 0.000 1.303 7 Y HN 0.721 nan 8.280 nan 0.000 0.460 8 F N 3.624 123.419 119.950 -0.258 0.000 2.496 8 F HA 0.270 4.798 4.527 0.002 0.000 0.344 8 F C -1.632 174.019 175.800 -0.250 0.000 1.155 8 F CA -1.457 56.345 58.000 -0.329 0.000 1.302 8 F CB 0.020 38.703 39.000 -0.529 0.000 1.159 8 F HN 0.229 nan 8.300 nan 0.000 0.595 9 P HA 0.111 nan 4.420 nan 0.000 0.218 9 P C -0.788 176.522 177.300 0.016 0.000 1.793 9 P CA 0.118 63.249 63.100 0.051 0.000 0.941 9 P CB -0.187 31.544 31.700 0.051 0.000 1.919 10 V N -2.409 117.498 119.914 -0.011 0.000 3.046 10 V HA 0.482 4.603 4.120 0.002 0.000 0.316 10 V C 1.336 177.506 176.094 0.126 0.000 1.104 10 V CA -1.032 61.267 62.300 -0.002 0.000 1.006 10 V CB 2.559 34.334 31.823 -0.081 0.000 1.058 10 V HN -0.105 nan 8.190 nan 0.000 0.440 11 R N 1.514 122.101 120.500 0.144 0.000 2.090 11 R HA 0.229 4.570 4.340 0.002 0.000 0.228 11 R C 1.665 178.159 176.300 0.323 0.000 1.110 11 R CA 1.071 57.310 56.100 0.232 0.000 0.973 11 R CB -0.674 29.730 30.300 0.175 0.000 0.869 11 R HN 1.295 nan 8.270 nan 0.000 0.440 12 G N 1.416 110.395 108.800 0.298 0.000 2.629 12 G HA2 -0.408 3.553 3.960 0.002 0.000 0.335 12 G HA3 -0.408 3.553 3.960 0.002 0.000 0.335 12 G C 0.485 175.571 174.900 0.309 0.000 1.347 12 G CA 0.830 46.164 45.100 0.390 0.000 0.979 12 G HN 0.381 nan 8.290 nan 0.000 0.534 13 R N -0.937 119.747 120.500 0.305 0.000 2.323 13 R HA 0.131 4.472 4.340 0.002 0.000 0.198 13 R C 1.665 177.907 176.300 -0.096 0.000 0.988 13 R CA 0.862 56.993 56.100 0.052 0.000 1.041 13 R CB -0.311 29.990 30.300 0.002 0.000 0.926 13 R HN 0.372 nan 8.270 nan 0.000 0.476 14 C N -0.366 118.878 119.300 -0.093 0.000 2.688 14 C HA 0.335 4.796 4.460 0.002 0.000 0.297 14 C C 2.038 177.040 174.990 0.021 0.000 1.308 14 C CA -0.530 58.413 59.018 -0.125 0.000 1.726 14 C CB -0.279 27.385 27.740 -0.128 0.000 1.982 14 C HN 0.475 nan 8.230 nan 0.000 0.604 15 A N 0.951 123.831 122.820 0.101 0.000 1.970 15 A HA 0.215 4.537 4.320 0.002 0.000 0.216 15 A C 2.330 179.942 177.584 0.048 0.000 1.170 15 A CA 1.605 53.745 52.037 0.171 0.000 0.645 15 A CB -0.494 18.657 19.000 0.253 0.000 0.816 15 A HN 0.526 nan 8.150 nan 0.000 0.447 16 A N 0.584 123.395 122.820 -0.015 0.000 1.877 16 A HA -0.028 4.293 4.320 0.002 0.000 0.216 16 A C 2.161 179.610 177.584 -0.226 0.000 1.186 16 A CA 1.860 53.860 52.037 -0.062 0.000 0.620 16 A CB -0.803 18.175 19.000 -0.035 0.000 0.822 16 A HN 1.096 nan 8.150 nan 0.000 0.443 17 L N -1.046 120.003 121.223 -0.289 0.000 2.027 17 L HA -0.062 4.280 4.340 0.002 0.000 0.206 17 L C 2.172 178.660 176.870 -0.636 0.000 1.074 17 L CA 2.158 56.709 54.840 -0.482 0.000 0.745 17 L CB -0.956 40.796 42.059 -0.511 0.000 0.898 17 L HN 0.251 nan 8.230 nan 0.000 0.433 18 R N -0.290 119.908 120.500 -0.504 0.000 2.117 18 R HA -0.134 4.207 4.340 0.002 0.000 0.243 18 R C 2.191 177.991 176.300 -0.834 0.000 1.143 18 R CA 2.216 57.924 56.100 -0.653 0.000 0.968 18 R CB -0.707 29.634 30.300 0.069 0.000 0.863 18 R HN 0.495 nan 8.270 nan 0.000 0.444 19 M N 0.345 119.601 119.600 -0.573 0.000 2.200 19 M HA -0.088 4.393 4.480 0.002 0.000 0.265 19 M C 2.351 178.234 176.300 -0.695 0.000 1.066 19 M CA 1.133 56.099 55.300 -0.555 0.000 1.127 19 M CB -0.174 32.319 32.600 -0.178 0.000 1.379 19 M HN 0.175 nan 8.290 nan 0.000 0.420 20 L N 0.299 120.951 121.223 -0.952 0.000 1.970 20 L HA -0.251 4.090 4.340 0.002 0.000 0.212 20 L C 2.285 178.662 176.870 -0.823 0.000 1.071 20 L CA 1.354 55.381 54.840 -1.354 0.000 0.751 20 L CB -0.221 41.175 42.059 -1.106 0.000 0.889 20 L HN 0.206 nan 8.230 nan 0.000 0.432 21 L N 0.245 120.971 121.223 -0.829 0.000 1.989 21 L HA -0.198 4.143 4.340 0.002 0.000 0.211 21 L C 2.778 179.427 176.870 -0.368 0.000 1.071 21 L CA 2.195 56.613 54.840 -0.703 0.000 0.749 21 L CB -1.444 39.886 42.059 -1.215 0.000 0.890 21 L HN 0.373 nan 8.230 nan 0.000 0.431 22 A N -1.283 121.310 122.820 -0.377 0.000 2.015 22 A HA -0.230 4.091 4.320 0.002 0.000 0.219 22 A C 2.077 179.615 177.584 -0.078 0.000 1.163 22 A CA 1.703 53.718 52.037 -0.037 0.000 0.646 22 A CB -0.607 18.277 19.000 -0.193 0.000 0.806 22 A HN 0.497 nan 8.150 nan 0.000 0.448 23 D N -0.753 119.546 120.400 -0.168 0.000 2.162 23 D HA -0.073 4.569 4.640 0.002 0.000 0.203 23 D C 0.967 177.263 176.300 -0.007 0.000 0.967 23 D CA 0.746 54.725 54.000 -0.035 0.000 0.840 23 D CB -0.073 40.751 40.800 0.041 0.000 0.972 23 D HN 0.219 nan 8.370 nan 0.000 0.482 24 Q N 0.266 120.023 119.800 -0.071 0.000 3.170 24 Q HA 0.266 4.608 4.340 0.002 0.000 0.346 24 Q C 1.076 177.073 176.000 -0.006 0.000 1.333 24 Q CA 0.230 56.014 55.803 -0.033 0.000 0.958 24 Q CB 0.026 28.714 28.738 -0.083 0.000 1.600 24 Q HN 0.405 nan 8.270 nan 0.000 0.482 25 G N 1.207 110.024 108.800 0.029 0.000 2.389 25 G HA2 -0.303 3.659 3.960 0.002 0.000 0.319 25 G HA3 -0.303 3.659 3.960 0.002 0.000 0.319 25 G C 0.473 175.432 174.900 0.099 0.000 0.972 25 G CA 0.782 45.919 45.100 0.062 0.000 0.740 25 G HN 0.340 nan 8.290 nan 0.000 0.516 26 Q N 0.137 120.004 119.800 0.111 0.000 2.260 26 Q HA 0.526 4.868 4.340 0.002 0.000 0.242 26 Q C 0.629 176.827 176.000 0.330 0.000 0.932 26 Q CA 0.171 56.092 55.803 0.197 0.000 0.891 26 Q CB 1.604 30.430 28.738 0.146 0.000 1.222 26 Q HN 0.480 nan 8.270 nan 0.000 0.453 27 S N 0.675 116.588 115.700 0.355 0.000 2.687 27 S HA 0.808 5.279 4.470 0.002 0.000 0.283 27 S C -0.636 174.333 174.600 0.616 0.000 1.170 27 S CA -0.813 57.611 58.200 0.374 0.000 1.008 27 S CB 0.974 64.278 63.200 0.173 0.000 1.026 27 S HN 0.652 nan 8.310 nan 0.000 0.541 28 W N -0.921 120.440 121.300 0.101 0.000 3.074 28 W HA 0.732 5.393 4.660 0.002 0.000 0.332 28 W C -1.373 175.193 176.519 0.079 0.000 1.253 28 W CA -1.046 56.373 57.345 0.123 0.000 1.180 28 W CB 1.142 30.674 29.460 0.120 0.000 1.445 28 W HN 0.640 nan 8.180 nan 0.000 0.573 29 K N 1.240 121.787 120.400 0.245 0.000 2.156 29 K HA 0.311 4.632 4.320 0.002 0.000 0.254 29 K C -0.641 176.060 176.600 0.168 0.000 0.950 29 K CA -0.588 55.752 56.287 0.090 0.000 0.849 29 K CB 1.422 33.959 32.500 0.061 0.000 1.100 29 K HN 0.458 nan 8.250 nan 0.000 0.434 30 E N 2.524 122.780 120.200 0.093 0.000 2.151 30 E HA 0.178 4.530 4.350 0.002 0.000 0.275 30 E C -1.118 175.544 176.600 0.103 0.000 0.936 30 E CA -0.372 56.117 56.400 0.148 0.000 0.777 30 E CB 1.908 31.679 29.700 0.119 0.000 1.108 30 E HN 0.498 nan 8.360 nan 0.000 0.401 31 E N 1.841 122.107 120.200 0.110 0.000 2.186 31 E HA 0.225 4.576 4.350 0.002 0.000 0.255 31 E C -0.455 176.194 176.600 0.081 0.000 0.881 31 E CA -0.605 55.842 56.400 0.077 0.000 0.752 31 E CB 1.700 31.439 29.700 0.064 0.000 1.176 31 E HN 0.290 nan 8.360 nan 0.000 0.421 32 V N 1.037 120.993 119.914 0.071 0.000 2.546 32 V HA 0.440 4.561 4.120 0.002 0.000 0.284 32 V C -0.020 176.103 176.094 0.048 0.000 1.050 32 V CA -0.630 61.709 62.300 0.065 0.000 0.981 32 V CB 1.293 33.158 31.823 0.069 0.000 0.990 32 V HN 0.250 nan 8.190 nan 0.000 0.474 33 V N 5.106 125.024 119.914 0.007 0.000 2.334 33 V HA 0.462 4.583 4.120 0.002 0.000 0.281 33 V C 0.730 176.881 176.094 0.096 0.000 1.016 33 V CA 0.028 62.328 62.300 0.001 0.000 0.832 33 V CB 0.969 32.674 31.823 -0.196 0.000 0.999 33 V HN 1.165 nan 8.190 nan 0.000 0.439 34 T N 1.810 116.457 114.554 0.155 0.000 2.824 34 T HA 0.425 4.776 4.350 0.002 0.000 0.277 34 T C 1.286 176.160 174.700 0.289 0.000 0.975 34 T CA -0.543 61.673 62.100 0.194 0.000 0.966 34 T CB 1.650 70.590 68.868 0.120 0.000 1.054 34 T HN 0.167 nan 8.240 nan 0.000 0.533 35 V N 0.576 120.627 119.914 0.228 0.000 2.548 35 V HA -0.060 4.062 4.120 0.002 0.000 0.249 35 V C 2.599 178.834 176.094 0.235 0.000 1.055 35 V CA 1.480 63.928 62.300 0.248 0.000 1.065 35 V CB -1.198 30.677 31.823 0.087 0.000 0.681 35 V HN 0.801 nan 8.190 nan 0.000 0.462 36 E N 1.070 121.363 120.200 0.155 0.000 2.085 36 E HA -0.177 4.174 4.350 0.002 0.000 0.194 36 E C 2.325 179.012 176.600 0.145 0.000 0.994 36 E CA 2.099 58.573 56.400 0.123 0.000 0.801 36 E CB -0.723 29.027 29.700 0.082 0.000 0.743 36 E HN 0.677 nan 8.360 nan 0.000 0.453 37 T N 0.011 114.667 114.554 0.171 0.000 2.708 37 T HA -0.205 4.147 4.350 0.002 0.000 0.266 37 T C 0.673 175.504 174.700 0.218 0.000 1.037 37 T CA 0.676 62.875 62.100 0.164 0.000 1.146 37 T CB -0.496 68.472 68.868 0.167 0.000 0.865 37 T HN 0.341 nan 8.240 nan 0.000 0.435 38 W N 3.444 124.802 121.300 0.098 0.000 2.838 38 W HA 0.208 4.870 4.660 0.003 0.000 0.412 38 W C 1.166 177.740 176.519 0.091 0.000 1.236 38 W CA -0.701 56.715 57.345 0.119 0.000 1.501 38 W CB -0.213 29.428 29.460 0.302 0.000 1.617 38 W HN 0.336 nan 8.180 nan 0.000 0.496 39 G N 1.656 110.366 108.800 -0.149 0.000 2.430 39 G HA2 -0.234 3.728 3.960 0.002 0.000 0.216 39 G HA3 -0.234 3.728 3.960 0.002 0.000 0.216 39 G C 1.526 176.290 174.900 -0.227 0.000 1.146 39 G CA 0.974 45.955 45.100 -0.198 0.000 0.793 39 G HN 0.501 nan 8.290 nan 0.000 0.537 40 S N 0.943 116.540 115.700 -0.170 0.000 2.335 40 S HA -0.038 4.433 4.470 0.002 0.000 0.217 40 S C 2.197 176.710 174.600 -0.144 0.000 1.032 40 S CA 1.055 59.180 58.200 -0.125 0.000 0.985 40 S CB -0.611 62.546 63.200 -0.072 0.000 0.896 40 S HN 0.158 nan 8.310 nan 0.000 0.445 41 L N 2.108 123.235 121.223 -0.160 0.000 2.191 41 L HA 0.082 4.424 4.340 0.002 0.000 0.212 41 L C 2.353 179.072 176.870 -0.252 0.000 1.103 41 L CA 1.693 56.462 54.840 -0.118 0.000 0.769 41 L CB -0.629 41.428 42.059 -0.004 0.000 0.908 41 L HN 0.379 nan 8.230 nan 0.000 0.438 42 K N -0.998 119.040 120.400 -0.603 0.000 2.167 42 K HA -0.031 4.290 4.320 0.002 0.000 0.203 42 K C 1.900 178.363 176.600 -0.229 0.000 1.052 42 K CA 0.956 56.879 56.287 -0.607 0.000 0.956 42 K CB -0.061 31.875 32.500 -0.940 0.000 0.735 42 K HN 0.386 nan 8.250 nan 0.000 0.451 43 A N 0.334 123.034 122.820 -0.201 0.000 2.016 43 A HA -0.024 4.298 4.320 0.002 0.000 0.217 43 A C 1.951 179.489 177.584 -0.077 0.000 1.162 43 A CA 1.333 53.299 52.037 -0.117 0.000 0.662 43 A CB -0.210 18.727 19.000 -0.105 0.000 0.812 43 A HN 0.325 nan 8.150 nan 0.000 0.450 44 S N -0.792 114.874 115.700 -0.057 0.000 2.387 44 S HA -0.078 4.394 4.470 0.002 0.000 0.226 44 S C 0.890 175.500 174.600 0.017 0.000 1.026 44 S CA 0.362 58.561 58.200 -0.001 0.000 0.972 44 S CB -0.661 62.559 63.200 0.035 0.000 0.814 44 S HN 0.576 nan 8.310 nan 0.000 0.477 45 C N 2.830 122.123 119.300 -0.013 0.000 2.648 45 C HA 0.158 4.620 4.460 0.002 0.000 0.419 45 C C 1.969 176.744 174.990 -0.358 0.000 1.352 45 C CA -0.587 58.333 59.018 -0.163 0.000 1.816 45 C CB -0.335 27.409 27.740 0.005 0.000 2.598 45 C HN 0.483 nan 8.230 nan 0.000 0.598 46 L N 3.956 124.725 121.223 -0.757 0.000 2.042 46 L HA -0.109 4.233 4.340 0.002 0.000 0.210 46 L C 1.260 177.864 176.870 -0.443 0.000 1.076 46 L CA 2.184 56.708 54.840 -0.528 0.000 0.749 46 L CB -0.561 41.125 42.059 -0.622 0.000 0.893 46 L HN 0.775 nan 8.230 nan 0.000 0.432 47 Y N -0.158 119.968 120.300 -0.291 0.000 2.625 47 Y HA 0.444 4.995 4.550 0.002 0.000 0.285 47 Y C 1.766 177.631 175.900 -0.058 0.000 1.168 47 Y CA -0.174 57.849 58.100 -0.129 0.000 1.250 47 Y CB -0.116 38.283 38.460 -0.102 0.000 1.130 47 Y HN 0.274 nan 8.280 nan 0.000 0.526 48 G N -0.257 108.579 108.800 0.061 0.000 2.270 48 G HA2 -0.302 3.660 3.960 0.002 0.000 0.268 48 G HA3 -0.302 3.660 3.960 0.002 0.000 0.268 48 G C 0.541 175.654 174.900 0.356 0.000 0.982 48 G CA 0.725 45.911 45.100 0.143 0.000 0.628 48 G HN 0.427 nan 8.290 nan 0.000 0.544 49 Q N -1.112 118.856 119.800 0.280 0.000 2.699 49 Q HA 0.858 5.199 4.340 0.002 0.000 0.240 49 Q C -0.232 175.892 176.000 0.206 0.000 1.033 49 Q CA -0.879 55.098 55.803 0.289 0.000 0.938 49 Q CB 1.566 30.411 28.738 0.179 0.000 1.312 49 Q HN 0.291 nan 8.270 nan 0.000 0.507 50 L N 0.837 122.148 121.223 0.146 0.000 2.409 50 L HA 0.541 4.883 4.340 0.002 0.000 0.262 50 L C -2.434 174.508 176.870 0.120 0.000 0.992 50 L CA -2.001 52.917 54.840 0.130 0.000 0.817 50 L CB 2.206 44.236 42.059 -0.048 0.000 1.350 50 L HN 0.433 nan 8.230 nan 0.000 0.411 51 P HA 0.337 nan 4.420 nan 0.000 0.282 51 P C -1.612 175.789 177.300 0.167 0.000 1.287 51 P CA -0.747 62.311 63.100 -0.070 0.000 0.792 51 P CB 0.797 32.318 31.700 -0.298 0.000 1.163 52 K N 0.367 120.869 120.400 0.170 0.000 2.471 52 K HA 0.480 4.802 4.320 0.002 0.000 0.252 52 K C -1.863 174.807 176.600 0.117 0.000 0.938 52 K CA -0.574 55.810 56.287 0.162 0.000 0.796 52 K CB 0.871 33.497 32.500 0.210 0.000 1.161 52 K HN 0.277 nan 8.250 nan 0.000 0.425 53 F N 2.570 122.426 119.950 -0.157 0.000 2.492 53 F HA 0.391 4.920 4.527 0.002 0.000 0.327 53 F C -0.837 174.878 175.800 -0.140 0.000 1.079 53 F CA -0.402 57.520 58.000 -0.130 0.000 0.967 53 F CB 1.926 40.826 39.000 -0.166 0.000 1.169 53 F HN 0.461 nan 8.300 nan 0.000 0.472 54 Q N 4.047 123.520 119.800 -0.546 0.000 2.309 54 Q HA 0.154 4.495 4.340 0.002 0.000 0.270 54 Q C -0.548 175.075 176.000 -0.629 0.000 1.023 54 Q CA -0.475 55.073 55.803 -0.424 0.000 0.758 54 Q CB 1.945 30.528 28.738 -0.259 0.000 1.247 54 Q HN 0.697 nan 8.270 nan 0.000 0.455 55 D N 1.681 121.825 120.400 -0.426 0.000 2.301 55 D HA 0.097 4.738 4.640 0.002 0.000 0.206 55 D C 0.813 176.948 176.300 -0.275 0.000 0.979 55 D CA 1.349 55.177 54.000 -0.285 0.000 0.874 55 D CB 0.768 41.566 40.800 -0.002 0.000 0.968 55 D HN 0.713 nan 8.370 nan 0.000 0.510 56 G N -0.526 108.154 108.800 -0.201 0.000 3.353 56 G HA2 -0.028 3.934 3.960 0.002 0.000 0.127 56 G HA3 -0.028 3.934 3.960 0.002 0.000 0.127 56 G C 0.252 175.078 174.900 -0.124 0.000 1.167 56 G CA 0.183 45.185 45.100 -0.164 0.000 1.459 56 G HN 0.105 nan 8.290 nan 0.000 0.702 57 D N 0.313 120.660 120.400 -0.089 0.000 2.389 57 D HA 0.188 4.830 4.640 0.002 0.000 0.206 57 D C 0.295 176.551 176.300 -0.074 0.000 1.055 57 D CA -0.008 53.949 54.000 -0.071 0.000 0.856 57 D CB 1.434 42.206 40.800 -0.047 0.000 0.957 57 D HN 0.090 nan 8.370 nan 0.000 0.509 58 L N 1.445 122.619 121.223 -0.081 0.000 2.290 58 L HA 0.263 4.605 4.340 0.002 0.000 0.284 58 L C -0.412 176.372 176.870 -0.143 0.000 1.078 58 L CA 0.325 55.113 54.840 -0.087 0.000 0.815 58 L CB 1.494 43.523 42.059 -0.050 0.000 1.162 58 L HN -0.320 nan 8.230 nan 0.000 0.435 59 T N 6.650 121.110 114.554 -0.156 0.000 2.809 59 T HA 0.531 4.883 4.350 0.002 0.000 0.296 59 T C -0.165 174.342 174.700 -0.322 0.000 1.015 59 T CA -0.279 61.680 62.100 -0.235 0.000 0.954 59 T CB 0.341 69.089 68.868 -0.201 0.000 0.950 59 T HN 0.412 nan 8.240 nan 0.000 0.450 60 L N 3.403 124.445 121.223 -0.302 0.000 2.334 60 L HA 0.727 5.069 4.340 0.002 0.000 0.270 60 L C -0.990 175.636 176.870 -0.407 0.000 1.018 60 L CA -0.996 53.694 54.840 -0.251 0.000 0.811 60 L CB 1.240 43.245 42.059 -0.091 0.000 1.271 60 L HN 0.568 nan 8.230 nan 0.000 0.443 61 Y N -0.950 119.399 120.300 0.082 0.000 2.655 61 Y HA 0.427 4.978 4.550 0.002 0.000 0.336 61 Y C -0.927 175.021 175.900 0.080 0.000 1.154 61 Y CA -1.068 57.095 58.100 0.105 0.000 1.055 61 Y CB 1.334 39.914 38.460 0.200 0.000 1.295 61 Y HN 0.444 nan 8.280 nan 0.000 0.465 62 Q N -0.081 119.857 119.800 0.230 0.000 3.097 62 Q HA -0.121 4.221 4.340 0.002 0.000 0.068 62 Q C 0.557 176.552 176.000 -0.008 0.000 1.636 62 Q CA 0.719 56.560 55.803 0.064 0.000 0.314 62 Q CB -0.758 28.002 28.738 0.037 0.000 0.590 62 Q HN 0.999 nan 8.270 nan 0.000 0.321 63 S N 1.098 116.765 115.700 -0.055 0.000 2.428 63 S HA -0.102 4.369 4.470 0.002 0.000 0.230 63 S C 1.137 175.662 174.600 -0.125 0.000 1.014 63 S CA 1.248 59.375 58.200 -0.122 0.000 0.957 63 S CB 0.016 63.135 63.200 -0.135 0.000 0.784 63 S HN 0.618 nan 8.310 nan 0.000 0.499 64 N N 1.263 119.919 118.700 -0.073 0.000 2.216 64 N HA -0.032 4.709 4.740 0.002 0.000 0.183 64 N C 1.571 177.018 175.510 -0.106 0.000 1.017 64 N CA 1.523 54.536 53.050 -0.062 0.000 0.861 64 N CB -0.306 38.172 38.487 -0.014 0.000 0.986 64 N HN 0.353 nan 8.380 nan 0.000 0.428 65 T N 1.260 115.770 114.554 -0.072 0.000 2.684 65 T HA -0.087 4.264 4.350 0.002 0.000 0.267 65 T C 1.896 176.523 174.700 -0.122 0.000 1.036 65 T CA 0.898 62.963 62.100 -0.057 0.000 1.148 65 T CB -0.269 68.605 68.868 0.009 0.000 0.863 65 T HN 0.192 nan 8.240 nan 0.000 0.436 66 I N 0.594 121.054 120.570 -0.183 0.000 2.208 66 I HA -0.151 4.020 4.170 0.002 0.000 0.245 66 I C 2.310 178.192 176.117 -0.392 0.000 1.097 66 I CA 1.268 62.364 61.300 -0.340 0.000 1.363 66 I CB -0.407 37.299 38.000 -0.491 0.000 1.051 66 I HN 0.207 nan 8.210 nan 0.000 0.413 67 L N -0.052 120.953 121.223 -0.364 0.000 2.131 67 L HA -0.109 4.233 4.340 0.002 0.000 0.206 67 L C 2.867 179.293 176.870 -0.741 0.000 1.087 67 L CA 0.779 55.362 54.840 -0.427 0.000 0.767 67 L CB -0.446 41.491 42.059 -0.204 0.000 0.917 67 L HN 0.198 nan 8.230 nan 0.000 0.441 68 R N -0.721 119.328 120.500 -0.751 0.000 2.080 68 R HA -0.213 4.129 4.340 0.002 0.000 0.236 68 R C 2.189 178.259 176.300 -0.383 0.000 1.137 68 R CA 1.448 57.030 56.100 -0.863 0.000 0.943 68 R CB -1.306 28.813 30.300 -0.301 0.000 0.846 68 R HN 0.462 nan 8.270 nan 0.000 0.431 69 H N 0.931 119.844 119.070 -0.262 0.000 2.289 69 H HA -0.125 4.433 4.556 0.002 0.000 0.296 69 H C 1.742 176.990 175.328 -0.134 0.000 1.091 69 H CA 1.713 57.684 56.048 -0.128 0.000 1.274 69 H CB 0.080 29.791 29.762 -0.086 0.000 1.364 69 H HN -0.016 nan 8.280 nan 0.000 0.490 70 L N 0.495 121.690 121.223 -0.047 0.000 2.362 70 L HA -0.028 4.313 4.340 0.002 0.000 0.219 70 L C 2.872 179.675 176.870 -0.110 0.000 1.134 70 L CA 1.350 56.138 54.840 -0.087 0.000 0.807 70 L CB -0.988 40.927 42.059 -0.240 0.000 0.927 70 L HN 0.381 nan 8.230 nan 0.000 0.447 71 G N -1.323 107.366 108.800 -0.184 0.000 2.408 71 G HA2 -0.144 3.817 3.960 0.002 0.000 0.215 71 G HA3 -0.144 3.817 3.960 0.002 0.000 0.215 71 G C 1.880 176.893 174.900 0.189 0.000 1.156 71 G CA 0.103 45.215 45.100 0.020 0.000 0.793 71 G HN 0.241 nan 8.290 nan 0.000 0.535 72 R N -0.121 120.462 120.500 0.140 0.000 2.075 72 R HA -0.040 4.301 4.340 0.002 0.000 0.230 72 R C 2.910 179.178 176.300 -0.053 0.000 1.140 72 R CA 1.892 57.994 56.100 0.003 0.000 0.928 72 R CB -0.869 29.358 30.300 -0.121 0.000 0.834 72 R HN 0.247 nan 8.270 nan 0.000 0.429 73 T N 1.618 116.099 114.554 -0.122 0.000 2.635 73 T HA -0.140 4.212 4.350 0.002 0.000 0.267 73 T C 1.708 176.410 174.700 0.004 0.000 1.040 73 T CA 1.316 63.375 62.100 -0.068 0.000 1.156 73 T CB -0.145 68.681 68.868 -0.071 0.000 0.863 73 T HN 0.146 nan 8.240 nan 0.000 0.430 74 L N 0.171 121.406 121.223 0.019 0.000 2.592 74 L HA 0.301 4.643 4.340 0.002 0.000 0.227 74 L C 1.501 178.392 176.870 0.036 0.000 1.127 74 L CA 0.129 54.989 54.840 0.032 0.000 0.884 74 L CB -0.221 41.849 42.059 0.019 0.000 1.065 74 L HN 0.518 nan 8.230 nan 0.000 0.457 75 G N 1.287 110.115 108.800 0.047 0.000 2.291 75 G HA2 -0.253 3.708 3.960 0.002 0.000 0.271 75 G HA3 -0.253 3.708 3.960 0.002 0.000 0.271 75 G C -0.005 174.943 174.900 0.080 0.000 1.099 75 G CA -0.223 44.911 45.100 0.056 0.000 0.919 75 G HN 0.293 nan 8.290 nan 0.000 0.496 76 L N -0.510 120.798 121.223 0.142 0.000 2.892 76 L HA 0.474 4.816 4.340 0.002 0.000 0.251 76 L C 0.051 177.105 176.870 0.306 0.000 1.339 76 L CA -0.706 54.231 54.840 0.161 0.000 0.900 76 L CB 0.409 42.581 42.059 0.189 0.000 1.246 76 L HN 0.203 nan 8.230 nan 0.000 0.524 77 Y N 0.794 121.158 120.300 0.107 0.000 2.919 77 Y HA 0.472 5.024 4.550 0.002 0.000 0.245 77 Y C 0.659 176.594 175.900 0.057 0.000 0.959 77 Y CA -0.299 57.898 58.100 0.162 0.000 1.118 77 Y CB 0.759 39.314 38.460 0.159 0.000 1.224 77 Y HN 0.407 nan 8.280 nan 0.000 0.658 78 G N 1.857 110.757 108.800 0.166 0.000 2.796 78 G HA2 -0.248 3.714 3.960 0.002 0.000 0.571 78 G HA3 -0.248 3.714 3.960 0.002 0.000 0.571 78 G C 0.266 175.192 174.900 0.044 0.000 1.370 78 G CA -0.141 45.006 45.100 0.079 0.000 0.856 78 G HN 0.525 nan 8.290 nan 0.000 0.538 79 K N -0.501 119.909 120.400 0.017 0.000 2.438 79 K HA 0.513 4.834 4.320 0.002 0.000 0.205 79 K C 0.092 176.691 176.600 -0.002 0.000 1.033 79 K CA 0.661 56.950 56.287 0.003 0.000 1.089 79 K CB 0.563 33.061 32.500 -0.003 0.000 0.857 79 K HN 0.988 nan 8.250 nan 0.000 0.522 80 D N -0.733 119.667 120.400 -0.000 0.000 2.725 80 D HA -0.117 4.524 4.640 0.002 0.000 0.292 80 D C 0.349 176.645 176.300 -0.008 0.000 1.288 80 D CA -0.713 53.282 54.000 -0.007 0.000 0.784 80 D CB 0.562 41.361 40.800 -0.002 0.000 1.308 80 D HN 0.040 nan 8.370 nan 0.000 0.429 81 Q N -0.562 119.231 119.800 -0.013 0.000 2.389 81 Q HA -0.076 4.265 4.340 0.002 0.000 0.204 81 Q C 1.577 177.581 176.000 0.007 0.000 0.944 81 Q CA 0.769 56.565 55.803 -0.013 0.000 0.908 81 Q CB 0.131 28.856 28.738 -0.021 0.000 1.002 81 Q HN 0.612 nan 8.270 nan 0.000 0.493 82 Q N 1.597 121.403 119.800 0.010 0.000 1.965 82 Q HA -0.198 4.143 4.340 0.002 0.000 0.200 82 Q C 1.793 177.810 176.000 0.028 0.000 0.981 82 Q CA 1.669 57.481 55.803 0.016 0.000 0.834 82 Q CB -0.000 28.744 28.738 0.011 0.000 0.900 82 Q HN 0.516 nan 8.270 nan 0.000 0.426 83 E N 0.438 120.655 120.200 0.028 0.000 2.114 83 E HA -0.260 4.091 4.350 0.002 0.000 0.199 83 E C 1.960 178.606 176.600 0.078 0.000 1.008 83 E CA 1.087 57.510 56.400 0.038 0.000 0.810 83 E CB -0.249 29.470 29.700 0.031 0.000 0.739 83 E HN 0.523 nan 8.360 nan 0.000 0.456 84 A N 1.716 124.595 122.820 0.098 0.000 1.877 84 A HA -0.108 4.213 4.320 0.002 0.000 0.216 84 A C 2.470 180.172 177.584 0.198 0.000 1.186 84 A CA 1.834 53.988 52.037 0.195 0.000 0.620 84 A CB -0.650 18.378 19.000 0.046 0.000 0.822 84 A HN 0.301 nan 8.150 nan 0.000 0.443 85 A N -0.215 122.669 122.820 0.105 0.000 1.933 85 A HA -0.039 4.283 4.320 0.002 0.000 0.218 85 A C 2.138 179.767 177.584 0.075 0.000 1.175 85 A CA 1.530 53.620 52.037 0.089 0.000 0.628 85 A CB -0.577 18.453 19.000 0.050 0.000 0.814 85 A HN 0.491 nan 8.150 nan 0.000 0.444 86 L N 0.029 121.284 121.223 0.053 0.000 2.109 86 L HA -0.108 4.234 4.340 0.002 0.000 0.207 86 L C 2.651 179.523 176.870 0.004 0.000 1.086 86 L CA 1.406 56.261 54.840 0.025 0.000 0.760 86 L CB -0.894 41.173 42.059 0.013 0.000 0.910 86 L HN 0.449 nan 8.230 nan 0.000 0.437 87 V N -2.695 117.220 119.914 0.002 0.000 2.548 87 V HA -0.197 3.924 4.120 0.002 0.000 0.249 87 V C 1.728 177.753 176.094 -0.116 0.000 1.055 87 V CA 1.837 64.055 62.300 -0.137 0.000 1.065 87 V CB -0.580 31.095 31.823 -0.247 0.000 0.681 87 V HN 0.259 nan 8.190 nan 0.000 0.462 88 D N 0.106 120.544 120.400 0.062 0.000 2.104 88 D HA -0.172 4.469 4.640 0.002 0.000 0.194 88 D C 2.120 178.449 176.300 0.048 0.000 0.994 88 D CA 2.257 56.321 54.000 0.106 0.000 0.830 88 D CB -0.287 40.617 40.800 0.173 0.000 0.959 88 D HN 0.413 nan 8.370 nan 0.000 0.452 89 M N -0.150 119.472 119.600 0.036 0.000 2.080 89 M HA -0.178 4.303 4.480 0.002 0.000 0.260 89 M C 1.884 178.201 176.300 0.028 0.000 1.068 89 M CA 1.148 56.464 55.300 0.027 0.000 1.109 89 M CB 0.056 32.666 32.600 0.016 0.000 1.342 89 M HN -0.014 nan 8.290 nan 0.000 0.405 90 V N 0.375 120.294 119.914 0.008 0.000 2.283 90 V HA -0.277 3.844 4.120 0.002 0.000 0.243 90 V C 2.147 178.244 176.094 0.005 0.000 1.039 90 V CA 2.030 64.352 62.300 0.037 0.000 1.016 90 V CB -1.119 30.687 31.823 -0.028 0.000 0.650 90 V HN 0.592 nan 8.190 nan 0.000 0.449 91 N N 0.487 119.133 118.700 -0.090 0.000 2.104 91 N HA -0.229 4.512 4.740 0.002 0.000 0.190 91 N C 1.375 176.898 175.510 0.022 0.000 1.024 91 N CA 1.825 54.833 53.050 -0.071 0.000 0.853 91 N CB -0.183 38.266 38.487 -0.063 0.000 1.008 91 N HN 0.437 nan 8.380 nan 0.000 0.424 92 D N -0.306 120.122 120.400 0.046 0.000 2.351 92 D HA -0.044 4.598 4.640 0.002 0.000 0.216 92 D C 1.634 177.981 176.300 0.079 0.000 0.968 92 D CA 0.601 54.637 54.000 0.059 0.000 0.899 92 D CB -0.489 40.343 40.800 0.053 0.000 0.907 92 D HN 0.456 nan 8.370 nan 0.000 0.514 93 G N 0.352 109.226 108.800 0.123 0.000 2.404 93 G HA2 -0.139 3.823 3.960 0.002 0.000 0.213 93 G HA3 -0.139 3.823 3.960 0.002 0.000 0.213 93 G C 1.795 176.881 174.900 0.310 0.000 1.189 93 G CA 0.319 45.552 45.100 0.222 0.000 0.796 93 G HN 0.225 nan 8.290 nan 0.000 0.532 94 V N 1.169 121.196 119.914 0.188 0.000 2.392 94 V HA -0.173 3.948 4.120 0.002 0.000 0.249 94 V C 2.672 178.798 176.094 0.054 0.000 1.059 94 V CA 2.327 64.634 62.300 0.013 0.000 1.051 94 V CB -0.334 31.393 31.823 -0.160 0.000 0.658 94 V HN 0.451 nan 8.190 nan 0.000 0.455 95 E N 0.853 121.089 120.200 0.061 0.000 2.031 95 E HA -0.228 4.124 4.350 0.002 0.000 0.193 95 E C 1.836 178.486 176.600 0.084 0.000 0.994 95 E CA 1.779 58.216 56.400 0.061 0.000 0.800 95 E CB -0.485 29.246 29.700 0.052 0.000 0.752 95 E HN 0.562 nan 8.360 nan 0.000 0.447 96 D N 0.034 120.488 120.400 0.091 0.000 2.133 96 D HA -0.177 4.465 4.640 0.002 0.000 0.195 96 D C 2.030 178.407 176.300 0.128 0.000 0.997 96 D CA 0.951 55.008 54.000 0.095 0.000 0.840 96 D CB -0.268 40.578 40.800 0.076 0.000 0.947 96 D HN 0.221 nan 8.370 nan 0.000 0.452 97 L N 0.059 121.373 121.223 0.153 0.000 2.005 97 L HA -0.126 4.215 4.340 0.002 0.000 0.207 97 L C 2.603 179.613 176.870 0.234 0.000 1.072 97 L CA 0.979 55.939 54.840 0.200 0.000 0.744 97 L CB -0.200 41.974 42.059 0.191 0.000 0.895 97 L HN -0.015 nan 8.230 nan 0.000 0.433 98 R N -0.870 119.732 120.500 0.170 0.000 2.133 98 R HA -0.266 4.076 4.340 0.002 0.000 0.247 98 R C 2.444 178.875 176.300 0.219 0.000 1.151 98 R CA 2.173 58.374 56.100 0.169 0.000 0.971 98 R CB -0.587 29.764 30.300 0.085 0.000 0.866 98 R HN 0.442 nan 8.270 nan 0.000 0.447 99 C N 0.468 119.871 119.300 0.171 0.000 2.440 99 C HA 0.020 4.481 4.460 0.002 0.000 0.278 99 C C 2.266 177.366 174.990 0.184 0.000 1.295 99 C CA 0.701 59.810 59.018 0.153 0.000 1.738 99 C CB -0.553 27.249 27.740 0.103 0.000 1.987 99 C HN 0.488 nan 8.230 nan 0.000 0.492 100 K N -0.841 119.690 120.400 0.218 0.000 2.057 100 K HA -0.161 4.160 4.320 0.002 0.000 0.206 100 K C 1.885 178.628 176.600 0.239 0.000 1.050 100 K CA 1.632 58.062 56.287 0.239 0.000 0.935 100 K CB -0.499 32.186 32.500 0.309 0.000 0.715 100 K HN 0.696 nan 8.250 nan 0.000 0.439 101 Y N 1.767 122.163 120.300 0.160 0.000 2.081 101 Y HA -0.291 4.260 4.550 0.002 0.000 0.280 101 Y C 2.068 177.964 175.900 -0.008 0.000 1.163 101 Y CA 1.421 59.522 58.100 0.003 0.000 1.135 101 Y CB -0.316 38.225 38.460 0.136 0.000 0.970 101 Y HN -0.113 nan 8.280 nan 0.000 0.498 102 I N -0.265 120.502 120.570 0.328 0.000 2.248 102 I HA -0.362 3.810 4.170 0.002 0.000 0.248 102 I C 2.888 179.117 176.117 0.188 0.000 1.107 102 I CA 1.977 63.459 61.300 0.304 0.000 1.373 102 I CB -0.832 37.332 38.000 0.274 0.000 1.055 102 I HN 0.313 nan 8.210 nan 0.000 0.418 103 S N -0.292 115.471 115.700 0.104 0.000 2.368 103 S HA -0.177 4.295 4.470 0.002 0.000 0.225 103 S C 1.966 176.564 174.600 -0.004 0.000 1.030 103 S CA 1.367 59.606 58.200 0.065 0.000 0.999 103 S CB -0.389 62.852 63.200 0.068 0.000 0.844 103 S HN 0.304 nan 8.310 nan 0.000 0.459 104 L N 1.202 122.350 121.223 -0.126 0.000 1.937 104 L HA -0.009 4.333 4.340 0.002 0.000 0.213 104 L C 2.074 178.850 176.870 -0.156 0.000 1.077 104 L CA 1.738 56.456 54.840 -0.204 0.000 0.758 104 L CB -0.799 40.963 42.059 -0.495 0.000 0.888 104 L HN 0.267 nan 8.230 nan 0.000 0.433 105 I N -1.336 119.023 120.570 -0.352 0.000 2.300 105 I HA -0.351 3.821 4.170 0.002 0.000 0.252 105 I C 1.685 177.445 176.117 -0.594 0.000 1.119 105 I CA 1.819 62.785 61.300 -0.556 0.000 1.384 105 I CB -0.449 37.071 38.000 -0.799 0.000 1.062 105 I HN 0.339 nan 8.210 nan 0.000 0.426 106 Y N -2.403 117.817 120.300 -0.133 0.000 2.483 106 Y HA 0.157 4.708 4.550 0.002 0.000 0.258 106 Y C 1.985 177.850 175.900 -0.058 0.000 1.083 106 Y CA 0.350 58.393 58.100 -0.096 0.000 1.283 106 Y CB 0.191 38.605 38.460 -0.075 0.000 1.178 106 Y HN -0.092 nan 8.280 nan 0.000 0.515 107 T N -0.290 114.315 114.554 0.084 0.000 3.043 107 T HA 0.147 4.499 4.350 0.002 0.000 0.272 107 T C 0.602 175.320 174.700 0.029 0.000 0.990 107 T CA 0.217 62.352 62.100 0.057 0.000 0.897 107 T CB -0.033 68.874 68.868 0.065 0.000 1.111 107 T HN 0.233 nan 8.240 nan 0.000 0.529 108 N N -0.220 118.490 118.700 0.018 0.000 2.425 108 N HA -0.002 4.739 4.740 0.002 0.000 0.237 108 N C -0.063 175.447 175.510 0.000 0.000 1.406 108 N CA 0.054 53.108 53.050 0.007 0.000 1.198 108 N CB 0.226 38.712 38.487 -0.001 0.000 1.331 108 N HN 0.156 nan 8.380 nan 0.000 0.550 109 Y N 2.151 122.370 120.300 -0.135 0.000 2.097 109 Y HA -0.116 4.435 4.550 0.002 0.000 0.282 109 Y C 2.146 177.974 175.900 -0.119 0.000 1.152 109 Y CA 2.069 60.065 58.100 -0.174 0.000 1.136 109 Y CB 0.235 38.568 38.460 -0.212 0.000 0.975 109 Y HN 0.169 nan 8.280 nan 0.000 0.498 110 E N -0.015 120.157 120.200 -0.048 0.000 2.051 110 E HA -0.196 4.155 4.350 0.002 0.000 0.192 110 E C 2.390 178.914 176.600 -0.127 0.000 0.991 110 E CA 1.243 57.580 56.400 -0.106 0.000 0.799 110 E CB -0.664 29.035 29.700 -0.002 0.000 0.748 110 E HN 0.550 nan 8.360 nan 0.000 0.449 111 A N 1.461 124.236 122.820 -0.075 0.000 1.874 111 A HA 0.042 4.363 4.320 0.002 0.000 0.214 111 A C 2.495 180.040 177.584 -0.064 0.000 1.189 111 A CA 1.539 53.542 52.037 -0.056 0.000 0.615 111 A CB -0.908 18.076 19.000 -0.027 0.000 0.830 111 A HN 0.325 nan 8.150 nan 0.000 0.443 112 G N -0.578 108.179 108.800 -0.071 0.000 2.464 112 G HA2 -0.151 3.811 3.960 0.002 0.000 0.217 112 G HA3 -0.151 3.811 3.960 0.002 0.000 0.217 112 G C 1.507 176.371 174.900 -0.060 0.000 1.138 112 G CA 0.961 46.034 45.100 -0.045 0.000 0.793 112 G HN 0.550 nan 8.290 nan 0.000 0.539 113 K N 0.555 120.843 120.400 -0.187 0.000 2.189 113 K HA -0.211 4.110 4.320 0.002 0.000 0.207 113 K C 1.808 178.371 176.600 -0.061 0.000 1.046 113 K CA 1.824 57.977 56.287 -0.223 0.000 0.928 113 K CB -0.114 32.086 32.500 -0.500 0.000 0.720 113 K HN 0.224 nan 8.250 nan 0.000 0.458 114 D N 0.841 121.204 120.400 -0.062 0.000 2.157 114 D HA -0.220 4.421 4.640 0.002 0.000 0.197 114 D C 1.638 177.949 176.300 0.019 0.000 0.995 114 D CA 1.781 55.767 54.000 -0.024 0.000 0.860 114 D CB -0.809 39.975 40.800 -0.027 0.000 1.016 114 D HN 0.342 nan 8.370 nan 0.000 0.452 115 D N -1.150 119.269 120.400 0.031 0.000 2.178 115 D HA -0.210 4.432 4.640 0.002 0.000 0.201 115 D C 2.014 178.355 176.300 0.069 0.000 0.980 115 D CA 0.738 54.763 54.000 0.041 0.000 0.842 115 D CB -0.324 40.500 40.800 0.041 0.000 0.948 115 D HN 0.204 nan 8.370 nan 0.000 0.472 116 Y N 0.760 121.052 120.300 -0.013 0.000 2.030 116 Y HA -0.225 4.327 4.550 0.002 0.000 0.274 116 Y C 2.206 178.126 175.900 0.035 0.000 1.153 116 Y CA 1.803 59.910 58.100 0.010 0.000 1.115 116 Y CB -0.593 37.854 38.460 -0.021 0.000 0.969 116 Y HN -0.083 nan 8.280 nan 0.000 0.488 117 V N 1.082 121.049 119.914 0.089 0.000 3.444 117 V HA -0.183 3.938 4.120 0.002 0.000 0.271 117 V C 2.132 178.224 176.094 -0.003 0.000 1.188 117 V CA 1.750 64.066 62.300 0.027 0.000 1.168 117 V CB -0.693 31.183 31.823 0.087 0.000 0.810 117 V HN 0.353 nan 8.190 nan 0.000 0.500 118 K N 0.759 121.152 120.400 -0.011 0.000 2.128 118 K HA 0.056 4.377 4.320 0.002 0.000 0.202 118 K C 2.140 178.725 176.600 -0.025 0.000 1.050 118 K CA 1.082 57.365 56.287 -0.007 0.000 0.966 118 K CB -0.093 32.408 32.500 0.001 0.000 0.759 118 K HN 0.397 nan 8.250 nan 0.000 0.454 119 A N 1.340 124.123 122.820 -0.062 0.000 2.066 119 A HA -0.058 4.263 4.320 0.002 0.000 0.218 119 A C 1.900 179.418 177.584 -0.110 0.000 1.157 119 A CA 0.553 52.545 52.037 -0.074 0.000 0.670 119 A CB -0.384 18.572 19.000 -0.073 0.000 0.804 119 A HN 0.326 nan 8.150 nan 0.000 0.453 120 L N 1.066 122.181 121.223 -0.181 0.000 1.978 120 L HA -0.141 4.200 4.340 0.002 0.000 0.218 120 L C -0.342 176.528 176.870 -0.001 0.000 1.075 120 L CA 2.986 57.734 54.840 -0.153 0.000 0.767 120 L CB -1.154 40.834 42.059 -0.118 0.000 0.890 120 L HN 0.250 nan 8.230 nan 0.000 0.434 121 P HA -0.180 nan 4.420 nan 0.000 0.217 121 P C 1.492 178.917 177.300 0.210 0.000 1.151 121 P CA 2.210 65.531 63.100 0.367 0.000 0.849 121 P CB -0.369 31.505 31.700 0.290 0.000 0.787 122 G N -0.655 108.185 108.800 0.067 0.000 2.464 122 G HA2 -0.163 3.798 3.960 0.002 0.000 0.217 122 G HA3 -0.163 3.798 3.960 0.002 0.000 0.217 122 G C 1.702 176.562 174.900 -0.066 0.000 1.138 122 G CA 0.227 45.330 45.100 0.006 0.000 0.793 122 G HN 0.215 nan 8.290 nan 0.000 0.539 123 Q N -0.189 119.560 119.800 -0.084 0.000 2.212 123 Q HA 0.210 4.551 4.340 0.002 0.000 0.199 123 Q C 2.474 178.362 176.000 -0.186 0.000 0.950 123 Q CA 0.439 56.174 55.803 -0.114 0.000 0.863 123 Q CB 0.026 28.723 28.738 -0.069 0.000 0.944 123 Q HN 0.462 nan 8.270 nan 0.000 0.465 124 L N 0.475 121.543 121.223 -0.259 0.000 2.558 124 L HA -0.021 4.320 4.340 0.002 0.000 0.225 124 L C 2.129 178.670 176.870 -0.548 0.000 1.128 124 L CA 0.110 54.706 54.840 -0.405 0.000 0.868 124 L CB -0.066 41.545 42.059 -0.747 0.000 1.006 124 L HN 0.050 nan 8.230 nan 0.000 0.454 125 K N 1.544 121.722 120.400 -0.371 0.000 2.020 125 K HA -0.157 4.164 4.320 0.002 0.000 0.212 125 K C -0.657 175.784 176.600 -0.264 0.000 1.050 125 K CA 1.838 58.005 56.287 -0.201 0.000 0.929 125 K CB -1.158 31.303 32.500 -0.065 0.000 0.714 125 K HN 0.065 nan 8.250 nan 0.000 0.443 126 P HA -0.141 nan 4.420 nan 0.000 0.214 126 P C 0.972 178.002 177.300 -0.450 0.000 1.163 126 P CA 1.490 64.308 63.100 -0.470 0.000 0.889 126 P CB -0.142 31.170 31.700 -0.648 0.000 0.790 127 F N -0.128 119.711 119.950 -0.184 0.000 2.154 127 F HA -0.176 4.352 4.527 0.003 0.000 0.301 127 F C 2.407 178.087 175.800 -0.200 0.000 1.087 127 F CA 1.292 59.163 58.000 -0.215 0.000 1.274 127 F CB -1.661 37.178 39.000 -0.268 0.000 1.009 127 F HN -0.016 nan 8.300 nan 0.000 0.485 128 E N 0.321 120.483 120.200 -0.063 0.000 2.106 128 E HA -0.133 4.218 4.350 0.002 0.000 0.192 128 E C 2.079 178.668 176.600 -0.018 0.000 0.984 128 E CA 1.885 58.276 56.400 -0.014 0.000 0.806 128 E CB -0.549 29.199 29.700 0.081 0.000 0.750 128 E HN 0.305 nan 8.360 nan 0.000 0.458 129 T N 0.929 115.454 114.554 -0.049 0.000 2.652 129 T HA -0.148 4.203 4.350 0.002 0.000 0.267 129 T C 1.910 176.584 174.700 -0.044 0.000 1.039 129 T CA 1.497 63.570 62.100 -0.046 0.000 1.153 129 T CB -0.429 68.395 68.868 -0.073 0.000 0.863 129 T HN 0.111 nan 8.240 nan 0.000 0.428 130 L N 0.548 121.737 121.223 -0.056 0.000 1.990 130 L HA -0.133 4.208 4.340 0.002 0.000 0.213 130 L C 2.566 179.410 176.870 -0.042 0.000 1.072 130 L CA 0.994 55.809 54.840 -0.041 0.000 0.755 130 L CB -0.666 41.382 42.059 -0.019 0.000 0.889 130 L HN 0.221 nan 8.230 nan 0.000 0.432 131 L N -0.784 120.400 121.223 -0.064 0.000 2.042 131 L HA -0.236 4.106 4.340 0.002 0.000 0.210 131 L C 2.696 179.546 176.870 -0.032 0.000 1.076 131 L CA 1.726 56.525 54.840 -0.069 0.000 0.749 131 L CB -1.499 40.500 42.059 -0.100 0.000 0.893 131 L HN 0.237 nan 8.230 nan 0.000 0.432 132 S N -0.865 114.821 115.700 -0.022 0.000 2.399 132 S HA -0.196 4.275 4.470 0.002 0.000 0.231 132 S C 1.884 176.478 174.600 -0.010 0.000 1.022 132 S CA 1.016 59.209 58.200 -0.011 0.000 0.983 132 S CB -0.017 63.180 63.200 -0.006 0.000 0.803 132 S HN 0.522 nan 8.310 nan 0.000 0.480 133 Q N 0.361 120.153 119.800 -0.013 0.000 2.187 133 Q HA 0.060 4.401 4.340 0.002 0.000 0.199 133 Q C 0.656 176.654 176.000 -0.003 0.000 0.957 133 Q CA 0.517 56.315 55.803 -0.009 0.000 0.857 133 Q CB -0.096 28.634 28.738 -0.013 0.000 0.929 133 Q HN 0.363 nan 8.270 nan 0.000 0.453 134 N N 0.960 119.659 118.700 -0.003 0.000 2.868 134 N HA 0.017 4.759 4.740 0.002 0.000 0.252 134 N C -0.903 174.615 175.510 0.013 0.000 1.130 134 N CA 0.045 53.101 53.050 0.011 0.000 1.026 134 N CB 0.077 38.574 38.487 0.017 0.000 1.335 134 N HN 0.079 nan 8.380 nan 0.000 0.516 135 Q N 1.202 121.009 119.800 0.011 0.000 2.460 135 Q HA -0.191 4.150 4.340 0.002 0.000 0.248 135 Q C 0.451 176.453 176.000 0.002 0.000 0.847 135 Q CA 0.619 56.428 55.803 0.010 0.000 1.214 135 Q CB -1.789 26.960 28.738 0.018 0.000 1.523 135 Q HN 0.844 nan 8.270 nan 0.000 0.602 136 G N -1.096 107.703 108.800 -0.001 0.000 2.298 136 G HA2 -0.055 3.906 3.960 0.002 0.000 0.287 136 G HA3 -0.055 3.906 3.960 0.002 0.000 0.287 136 G C 0.806 175.702 174.900 -0.006 0.000 1.075 136 G CA 0.774 45.871 45.100 -0.004 0.000 0.960 136 G HN 1.423 nan 8.290 nan 0.000 0.502 137 G N -0.514 108.280 108.800 -0.010 0.000 2.216 137 G HA2 -0.385 3.576 3.960 0.002 0.000 0.269 137 G HA3 -0.385 3.576 3.960 0.002 0.000 0.269 137 G C 1.184 176.077 174.900 -0.011 0.000 0.981 137 G CA 1.363 46.455 45.100 -0.013 0.000 0.658 137 G HN 0.978 nan 8.290 nan 0.000 0.539 138 K N 0.610 120.995 120.400 -0.024 0.000 2.569 138 K HA 0.101 4.423 4.320 0.002 0.000 0.193 138 K C 1.877 178.411 176.600 -0.111 0.000 1.026 138 K CA 1.400 57.656 56.287 -0.051 0.000 1.093 138 K CB -0.081 32.396 32.500 -0.038 0.000 0.849 138 K HN 0.762 nan 8.250 nan 0.000 0.509 139 T N -2.981 111.500 114.554 -0.123 0.000 3.426 139 T HA 0.355 4.706 4.350 0.002 0.000 0.195 139 T C 0.152 174.552 174.700 -0.500 0.000 0.963 139 T CA -0.238 61.673 62.100 -0.315 0.000 1.154 139 T CB 0.277 69.128 68.868 -0.029 0.000 1.377 139 T HN -0.031 nan 8.240 nan 0.000 0.342 140 F N -1.086 118.917 119.950 0.089 0.000 2.741 140 F HA 0.563 5.092 4.527 0.002 0.000 0.313 140 F C 0.646 176.480 175.800 0.056 0.000 1.153 140 F CA -1.242 56.842 58.000 0.139 0.000 0.931 140 F CB 1.405 40.419 39.000 0.024 0.000 1.335 140 F HN 0.014 nan 8.300 nan 0.000 0.460 141 I N 0.891 121.594 120.570 0.222 0.000 2.439 141 I HA 0.021 4.192 4.170 0.002 0.000 0.251 141 I C -0.087 176.039 176.117 0.015 0.000 1.139 141 I CA 1.273 62.568 61.300 -0.008 0.000 1.438 141 I CB 0.150 38.081 38.000 -0.114 0.000 1.085 141 I HN 0.117 nan 8.210 nan 0.000 0.427 142 V N 0.553 120.487 119.914 0.034 0.000 2.482 142 V HA 0.646 4.768 4.120 0.002 0.000 0.295 142 V C 0.438 176.549 176.094 0.029 0.000 1.026 142 V CA -0.132 62.172 62.300 0.008 0.000 0.856 142 V CB 0.706 32.505 31.823 -0.040 0.000 1.001 142 V HN 0.601 nan 8.190 nan 0.000 0.424 143 G N 4.510 113.340 108.800 0.049 0.000 2.569 143 G HA2 -0.186 3.775 3.960 0.002 0.000 0.259 143 G HA3 -0.186 3.775 3.960 0.002 0.000 0.259 143 G C -0.069 174.912 174.900 0.136 0.000 1.263 143 G CA 0.313 45.447 45.100 0.057 0.000 0.928 143 G HN 0.967 nan 8.290 nan 0.000 0.572 144 D N 0.236 120.703 120.400 0.111 0.000 2.788 144 D HA 0.266 4.908 4.640 0.002 0.000 0.289 144 D C 0.033 176.382 176.300 0.081 0.000 1.340 144 D CA -0.005 54.149 54.000 0.256 0.000 0.831 144 D CB 0.695 41.607 40.800 0.187 0.000 1.103 144 D HN 0.492 nan 8.370 nan 0.000 0.476 145 Q N 0.872 120.457 119.800 -0.358 0.000 2.345 145 Q HA 0.344 4.685 4.340 0.002 0.000 0.275 145 Q C -0.517 174.732 176.000 -1.251 0.000 1.063 145 Q CA -0.896 54.531 55.803 -0.627 0.000 0.819 145 Q CB 3.408 31.985 28.738 -0.267 0.000 1.356 145 Q HN 0.265 nan 8.270 nan 0.000 0.418 146 I N 1.819 121.528 120.570 -1.434 0.000 2.948 146 I HA -0.044 4.128 4.170 0.002 0.000 0.290 146 I C 0.006 175.836 176.117 -0.478 0.000 1.226 146 I CA 0.898 61.597 61.300 -1.002 0.000 1.413 146 I CB 0.525 38.227 38.000 -0.496 0.000 1.352 146 I HN 0.749 nan 8.210 nan 0.000 0.597 147 S N 5.104 120.579 115.700 -0.375 0.000 2.732 147 S HA 0.374 4.845 4.470 0.002 0.000 0.293 147 S C 0.295 174.823 174.600 -0.119 0.000 1.159 147 S CA -0.540 57.544 58.200 -0.194 0.000 0.847 147 S CB 0.979 64.016 63.200 -0.271 0.000 1.169 147 S HN 0.655 nan 8.310 nan 0.000 0.501 148 F N -0.290 119.641 119.950 -0.031 0.000 2.604 148 F HA 0.446 4.974 4.527 0.002 0.000 0.298 148 F C 1.895 177.691 175.800 -0.007 0.000 1.131 148 F CA 0.292 58.339 58.000 0.079 0.000 1.457 148 F CB -0.661 38.274 39.000 -0.108 0.000 1.095 148 F HN 0.617 nan 8.300 nan 0.000 0.574 149 A N 0.764 123.109 122.820 -0.791 0.000 1.935 149 A HA -0.064 4.258 4.320 0.002 0.000 0.214 149 A C 1.915 179.327 177.584 -0.286 0.000 1.178 149 A CA 1.257 52.940 52.037 -0.590 0.000 0.640 149 A CB -0.795 17.839 19.000 -0.609 0.000 0.825 149 A HN 0.345 nan 8.150 nan 0.000 0.447 150 D N -0.755 119.484 120.400 -0.269 0.000 2.182 150 D HA -0.177 4.465 4.640 0.002 0.000 0.201 150 D C 1.463 177.625 176.300 -0.231 0.000 0.986 150 D CA 1.453 55.348 54.000 -0.174 0.000 0.847 150 D CB -0.329 40.316 40.800 -0.260 0.000 0.942 150 D HN 0.631 nan 8.370 nan 0.000 0.467 151 Y N 0.580 120.830 120.300 -0.083 0.000 2.337 151 Y HA 0.002 4.553 4.550 0.002 0.000 0.293 151 Y C 2.176 178.025 175.900 -0.085 0.000 1.123 151 Y CA 0.610 58.658 58.100 -0.086 0.000 1.201 151 Y CB -0.535 37.865 38.460 -0.099 0.000 1.011 151 Y HN 0.020 nan 8.280 nan 0.000 0.545 152 N N -0.135 118.594 118.700 0.048 0.000 2.376 152 N HA -0.115 4.627 4.740 0.002 0.000 0.177 152 N C 1.807 177.266 175.510 -0.085 0.000 1.024 152 N CA 0.317 53.359 53.050 -0.013 0.000 0.893 152 N CB 0.001 38.478 38.487 -0.017 0.000 0.980 152 N HN 0.248 nan 8.380 nan 0.000 0.439 153 L N 0.986 122.124 121.223 -0.141 0.000 2.023 153 L HA -0.028 4.313 4.340 0.002 0.000 0.205 153 L C 2.196 179.002 176.870 -0.106 0.000 1.073 153 L CA 1.032 55.728 54.840 -0.240 0.000 0.745 153 L CB -0.706 41.157 42.059 -0.327 0.000 0.900 153 L HN 0.151 nan 8.230 nan 0.000 0.435 154 L N 0.069 121.297 121.223 0.009 0.000 2.051 154 L HA -0.323 4.018 4.340 0.002 0.000 0.214 154 L C 2.078 178.955 176.870 0.011 0.000 1.076 154 L CA 2.502 57.355 54.840 0.021 0.000 0.758 154 L CB -0.716 41.321 42.059 -0.036 0.000 0.890 154 L HN 0.588 nan 8.230 nan 0.000 0.433 155 D N -1.365 119.043 120.400 0.013 0.000 2.097 155 D HA -0.232 4.409 4.640 0.002 0.000 0.197 155 D C 2.192 178.491 176.300 -0.002 0.000 0.984 155 D CA 1.276 55.296 54.000 0.034 0.000 0.826 155 D CB -0.145 40.683 40.800 0.046 0.000 0.973 155 D HN 0.345 nan 8.370 nan 0.000 0.460 156 L N -0.266 120.918 121.223 -0.065 0.000 2.127 156 L HA -0.117 4.224 4.340 0.002 0.000 0.211 156 L C 1.853 178.662 176.870 -0.101 0.000 1.089 156 L CA 1.110 55.884 54.840 -0.111 0.000 0.757 156 L CB -0.273 41.670 42.059 -0.193 0.000 0.899 156 L HN 0.129 nan 8.230 nan 0.000 0.434 157 L N -1.196 119.969 121.223 -0.095 0.000 1.961 157 L HA -0.179 4.163 4.340 0.002 0.000 0.209 157 L C 2.329 179.245 176.870 0.077 0.000 1.075 157 L CA 1.571 56.386 54.840 -0.040 0.000 0.749 157 L CB -1.131 40.917 42.059 -0.018 0.000 0.890 157 L HN 0.173 nan 8.230 nan 0.000 0.433 158 L N -0.194 121.077 121.223 0.080 0.000 2.034 158 L HA -0.276 4.066 4.340 0.002 0.000 0.217 158 L C 2.454 179.408 176.870 0.140 0.000 1.077 158 L CA 2.251 57.159 54.840 0.114 0.000 0.769 158 L CB -1.062 41.068 42.059 0.119 0.000 0.890 158 L HN 0.432 nan 8.230 nan 0.000 0.435 159 I N -4.132 116.513 120.570 0.125 0.000 2.286 159 I HA -0.255 3.917 4.170 0.002 0.000 0.248 159 I C 2.223 178.460 176.117 0.200 0.000 1.115 159 I CA 1.420 62.787 61.300 0.112 0.000 1.392 159 I CB -0.803 37.148 38.000 -0.081 0.000 1.065 159 I HN 0.202 nan 8.210 nan 0.000 0.418 160 H N 1.524 120.656 119.070 0.103 0.000 2.495 160 H HA -0.075 4.482 4.556 0.002 0.000 0.287 160 H C 2.149 177.575 175.328 0.163 0.000 1.033 160 H CA 1.564 57.730 56.048 0.195 0.000 1.307 160 H CB -0.146 29.723 29.762 0.178 0.000 1.401 160 H HN 0.685 nan 8.280 nan 0.000 0.555 161 E N 0.256 120.596 120.200 0.234 0.000 2.299 161 E HA -0.057 4.294 4.350 0.002 0.000 0.193 161 E C 1.509 178.194 176.600 0.141 0.000 0.998 161 E CA 0.800 57.303 56.400 0.172 0.000 0.851 161 E CB -0.102 29.680 29.700 0.137 0.000 0.795 161 E HN 0.188 nan 8.360 nan 0.000 0.492 162 V N 1.771 121.770 119.914 0.142 0.000 2.283 162 V HA -0.213 3.908 4.120 0.002 0.000 0.243 162 V C 2.526 178.694 176.094 0.124 0.000 1.039 162 V CA 1.272 63.642 62.300 0.116 0.000 1.016 162 V CB -0.560 31.327 31.823 0.106 0.000 0.650 162 V HN 0.326 nan 8.190 nan 0.000 0.449 163 L N -0.082 121.232 121.223 0.151 0.000 2.089 163 L HA -0.158 4.184 4.340 0.002 0.000 0.213 163 L C 1.228 178.171 176.870 0.122 0.000 1.079 163 L CA 1.720 56.644 54.840 0.140 0.000 0.758 163 L CB -0.301 41.839 42.059 0.135 0.000 0.891 163 L HN 0.474 nan 8.230 nan 0.000 0.433 164 A N -0.693 122.209 122.820 0.137 0.000 2.943 164 A HA 0.465 4.786 4.320 0.002 0.000 0.327 164 A C -2.411 175.238 177.584 0.109 0.000 1.141 164 A CA -1.004 51.103 52.037 0.117 0.000 0.773 164 A CB 0.281 19.366 19.000 0.141 0.000 1.143 164 A HN -0.106 nan 8.150 nan 0.000 0.463 165 P HA 0.216 nan 4.420 nan 0.000 0.245 165 P C 1.108 178.450 177.300 0.070 0.000 1.347 165 P CA 2.101 65.247 63.100 0.076 0.000 1.314 165 P CB -0.049 31.686 31.700 0.059 0.000 1.679 166 G N 1.545 110.396 108.800 0.085 0.000 2.273 166 G HA2 -0.269 3.692 3.960 0.002 0.000 0.162 166 G HA3 -0.269 3.692 3.960 0.002 0.000 0.162 166 G C 1.141 176.099 174.900 0.097 0.000 1.006 166 G CA -0.027 45.120 45.100 0.078 0.000 0.704 166 G HN 0.546 nan 8.290 nan 0.000 0.487 167 C N -0.069 119.309 119.300 0.131 0.000 2.403 167 C HA 0.144 4.605 4.460 0.002 0.000 0.282 167 C C 2.384 177.518 174.990 0.241 0.000 1.297 167 C CA 1.171 60.292 59.018 0.173 0.000 1.785 167 C CB -1.253 26.614 27.740 0.213 0.000 1.963 167 C HN 0.282 nan 8.230 nan 0.000 0.507 168 L N 1.141 122.492 121.223 0.214 0.000 2.478 168 L HA 0.042 4.383 4.340 0.002 0.000 0.223 168 L C 2.259 179.241 176.870 0.188 0.000 1.140 168 L CA 1.403 56.396 54.840 0.255 0.000 0.842 168 L CB -1.057 41.106 42.059 0.173 0.000 0.953 168 L HN 0.378 nan 8.230 nan 0.000 0.452 169 D N -0.490 119.967 120.400 0.096 0.000 2.219 169 D HA -0.087 4.554 4.640 0.002 0.000 0.205 169 D C 2.043 178.304 176.300 -0.064 0.000 0.970 169 D CA 1.116 55.132 54.000 0.026 0.000 0.851 169 D CB 0.476 41.283 40.800 0.012 0.000 0.943 169 D HN 0.347 nan 8.370 nan 0.000 0.488 170 A N 0.110 122.822 122.820 -0.180 0.000 2.067 170 A HA -0.118 4.203 4.320 0.002 0.000 0.219 170 A C 0.682 177.848 177.584 -0.696 0.000 1.158 170 A CA 0.681 52.419 52.037 -0.498 0.000 0.661 170 A CB -0.316 18.199 19.000 -0.808 0.000 0.801 170 A HN 0.087 nan 8.150 nan 0.000 0.452 171 F N 0.069 120.025 119.950 0.011 0.000 2.366 171 F HA 0.300 4.828 4.527 0.002 0.000 0.328 171 F C -1.488 174.318 175.800 0.010 0.000 1.180 171 F CA -2.523 55.483 58.000 0.009 0.000 1.232 171 F CB 0.946 39.955 39.000 0.015 0.000 1.513 171 F HN 0.095 nan 8.300 nan 0.000 0.540 172 P HA -0.179 nan 4.420 nan 0.000 0.216 172 P C 1.742 179.091 177.300 0.081 0.000 1.150 172 P CA 1.429 64.571 63.100 0.070 0.000 0.837 172 P CB 0.601 32.316 31.700 0.025 0.000 0.786 173 L N -1.459 119.815 121.223 0.085 0.000 2.156 173 L HA -0.092 4.250 4.340 0.002 0.000 0.208 173 L C 2.525 179.435 176.870 0.067 0.000 1.095 173 L CA 0.561 55.436 54.840 0.059 0.000 0.770 173 L CB -0.723 41.354 42.059 0.030 0.000 0.914 173 L HN -0.056 nan 8.230 nan 0.000 0.439 174 L N -0.636 120.638 121.223 0.086 0.000 2.083 174 L HA -0.172 4.170 4.340 0.002 0.000 0.209 174 L C 2.668 179.618 176.870 0.134 0.000 1.083 174 L CA 1.557 56.438 54.840 0.069 0.000 0.752 174 L CB -1.109 40.988 42.059 0.063 0.000 0.899 174 L HN 0.143 nan 8.230 nan 0.000 0.433 175 S N -0.452 115.324 115.700 0.127 0.000 2.368 175 S HA -0.146 4.326 4.470 0.002 0.000 0.225 175 S C 2.124 176.779 174.600 0.091 0.000 1.030 175 S CA 1.090 59.354 58.200 0.106 0.000 0.999 175 S CB -0.223 63.028 63.200 0.085 0.000 0.844 175 S HN 0.531 nan 8.310 nan 0.000 0.459 176 A N 0.507 123.378 122.820 0.084 0.000 1.908 176 A HA -0.165 4.156 4.320 0.002 0.000 0.218 176 A C 1.899 179.523 177.584 0.066 0.000 1.181 176 A CA 1.784 53.856 52.037 0.058 0.000 0.627 176 A CB -0.981 18.046 19.000 0.046 0.000 0.818 176 A HN 0.596 nan 8.150 nan 0.000 0.445 177 Y N 0.784 121.052 120.300 -0.053 0.000 2.036 177 Y HA -0.237 4.315 4.550 0.003 0.000 0.273 177 Y C 2.447 178.304 175.900 -0.071 0.000 1.135 177 Y CA 2.311 60.360 58.100 -0.084 0.000 1.106 177 Y CB -0.718 37.697 38.460 -0.076 0.000 0.976 177 Y HN 0.053 nan 8.280 nan 0.000 0.483 178 V N 0.616 120.564 119.914 0.057 0.000 2.317 178 V HA -0.379 3.743 4.120 0.002 0.000 0.251 178 V C 2.580 178.628 176.094 -0.076 0.000 1.065 178 V CA 2.025 64.293 62.300 -0.053 0.000 1.049 178 V CB -1.814 30.035 31.823 0.043 0.000 0.651 178 V HN 0.706 nan 8.190 nan 0.000 0.450 179 G N -0.846 107.935 108.800 -0.033 0.000 2.421 179 G HA2 -0.289 3.672 3.960 0.002 0.000 0.216 179 G HA3 -0.289 3.672 3.960 0.002 0.000 0.216 179 G C 1.750 176.609 174.900 -0.070 0.000 1.171 179 G CA 0.955 46.036 45.100 -0.033 0.000 0.775 179 G HN 0.428 nan 8.290 nan 0.000 0.543 180 R N -0.836 119.599 120.500 -0.108 0.000 2.066 180 R HA 0.048 4.389 4.340 0.002 0.000 0.232 180 R C 2.558 178.753 176.300 -0.175 0.000 1.131 180 R CA 0.943 56.958 56.100 -0.142 0.000 0.955 180 R CB -0.309 29.881 30.300 -0.183 0.000 0.851 180 R HN 0.319 nan 8.270 nan 0.000 0.432 181 L N 0.018 121.082 121.223 -0.264 0.000 2.109 181 L HA -0.067 4.274 4.340 0.002 0.000 0.207 181 L C 2.076 178.869 176.870 -0.129 0.000 1.086 181 L CA 1.530 56.216 54.840 -0.256 0.000 0.760 181 L CB -0.197 41.588 42.059 -0.458 0.000 0.910 181 L HN 0.063 nan 8.230 nan 0.000 0.437 182 S N -0.614 115.029 115.700 -0.096 0.000 2.555 182 S HA 0.007 4.478 4.470 0.002 0.000 0.230 182 S C 1.923 176.510 174.600 -0.021 0.000 0.978 182 S CA 0.703 58.881 58.200 -0.037 0.000 0.934 182 S CB -0.233 62.955 63.200 -0.021 0.000 0.766 182 S HN 0.441 nan 8.310 nan 0.000 0.533 183 A N 1.335 124.133 122.820 -0.037 0.000 2.178 183 A HA 0.178 4.499 4.320 0.002 0.000 0.211 183 A C 1.017 178.594 177.584 -0.010 0.000 1.157 183 A CA -0.074 51.950 52.037 -0.022 0.000 0.780 183 A CB -0.057 18.923 19.000 -0.033 0.000 0.828 183 A HN 0.323 nan 8.150 nan 0.000 0.476 184 R N 0.676 121.169 120.500 -0.012 0.000 2.404 184 R HA 0.165 4.506 4.340 0.002 0.000 0.315 184 R C -1.803 174.517 176.300 0.033 0.000 1.032 184 R CA -1.367 54.741 56.100 0.014 0.000 0.992 184 R CB 0.281 30.596 30.300 0.026 0.000 0.959 184 R HN 0.179 nan 8.270 nan 0.000 0.428 185 P HA -0.251 nan 4.420 nan 0.000 0.214 185 P C 0.582 177.918 177.300 0.059 0.000 1.172 185 P CA 1.401 64.526 63.100 0.042 0.000 0.925 185 P CB 0.271 31.994 31.700 0.038 0.000 0.793 186 K N -0.939 119.501 120.400 0.066 0.000 2.152 186 K HA -0.087 4.234 4.320 0.002 0.000 0.206 186 K C 2.084 178.750 176.600 0.111 0.000 1.048 186 K CA 0.974 57.311 56.287 0.083 0.000 0.933 186 K CB -0.993 31.548 32.500 0.069 0.000 0.721 186 K HN 0.112 nan 8.250 nan 0.000 0.447 187 L N 0.285 121.566 121.223 0.097 0.000 2.044 187 L HA -0.175 4.166 4.340 0.002 0.000 0.205 187 L C 2.342 179.290 176.870 0.129 0.000 1.075 187 L CA 1.325 56.238 54.840 0.120 0.000 0.747 187 L CB -0.264 41.848 42.059 0.088 0.000 0.903 187 L HN 0.193 nan 8.230 nan 0.000 0.435 188 K N 0.102 120.548 120.400 0.078 0.000 2.020 188 K HA -0.232 4.090 4.320 0.002 0.000 0.212 188 K C 1.987 178.625 176.600 0.064 0.000 1.050 188 K CA 1.739 58.058 56.287 0.053 0.000 0.929 188 K CB -0.158 32.364 32.500 0.037 0.000 0.714 188 K HN 0.319 nan 8.250 nan 0.000 0.443 189 A N 0.317 123.188 122.820 0.085 0.000 1.972 189 A HA -0.158 4.164 4.320 0.002 0.000 0.219 189 A C 2.001 179.655 177.584 0.116 0.000 1.169 189 A CA 1.400 53.489 52.037 0.086 0.000 0.635 189 A CB -0.756 18.300 19.000 0.093 0.000 0.810 189 A HN 0.552 nan 8.150 nan 0.000 0.446 190 F N 0.200 120.156 119.950 0.010 0.000 2.098 190 F HA -0.068 4.460 4.527 0.002 0.000 0.294 190 F C 1.729 177.513 175.800 -0.027 0.000 1.107 190 F CA 1.205 59.210 58.000 0.009 0.000 1.234 190 F CB -0.282 38.723 39.000 0.008 0.000 1.002 190 F HN 0.113 nan 8.300 nan 0.000 0.472 191 L N 0.622 121.730 121.223 -0.190 0.000 2.187 191 L HA -0.077 4.264 4.340 0.002 0.000 0.213 191 L C 2.333 179.170 176.870 -0.055 0.000 1.100 191 L CA 1.653 56.290 54.840 -0.339 0.000 0.765 191 L CB -2.159 39.809 42.059 -0.150 0.000 0.904 191 L HN 0.334 nan 8.230 nan 0.000 0.437 192 A N -1.413 121.385 122.820 -0.038 0.000 2.337 192 A HA 0.175 4.496 4.320 0.002 0.000 0.227 192 A C 1.114 178.688 177.584 -0.016 0.000 1.259 192 A CA 0.275 52.315 52.037 0.005 0.000 0.870 192 A CB -0.494 18.513 19.000 0.012 0.000 0.927 192 A HN 0.396 nan 8.150 nan 0.000 0.497 193 S N -0.950 114.708 115.700 -0.070 0.000 2.585 193 S HA 0.458 4.930 4.470 0.002 0.000 0.277 193 S C -1.796 172.775 174.600 -0.048 0.000 1.241 193 S CA -1.161 57.000 58.200 -0.066 0.000 1.041 193 S CB 1.342 64.475 63.200 -0.112 0.000 0.987 193 S HN 0.004 nan 8.310 nan 0.000 0.512 194 P HA -0.211 nan 4.420 nan 0.000 0.220 194 P C 1.226 178.505 177.300 -0.036 0.000 1.155 194 P CA 1.524 64.605 63.100 -0.031 0.000 0.880 194 P CB 0.041 31.728 31.700 -0.021 0.000 0.790 195 E N -1.843 118.338 120.200 -0.033 0.000 2.058 195 E HA -0.210 4.141 4.350 0.002 0.000 0.194 195 E C 2.064 178.668 176.600 0.006 0.000 0.997 195 E CA 1.413 57.810 56.400 -0.004 0.000 0.801 195 E CB -1.366 28.345 29.700 0.019 0.000 0.746 195 E HN 0.432 nan 8.360 nan 0.000 0.450 196 Y N 0.969 121.106 120.300 -0.271 0.000 2.231 196 Y HA -0.068 4.483 4.550 0.002 0.000 0.294 196 Y C 2.244 178.065 175.900 -0.132 0.000 1.120 196 Y CA 0.744 58.673 58.100 -0.285 0.000 1.141 196 Y CB -0.241 37.840 38.460 -0.632 0.000 1.022 196 Y HN -0.175 nan 8.280 nan 0.000 0.523 197 V N 1.074 120.871 119.914 -0.196 0.000 2.407 197 V HA -0.316 3.805 4.120 0.002 0.000 0.248 197 V C 0.953 176.929 176.094 -0.197 0.000 1.055 197 V CA 2.392 64.558 62.300 -0.224 0.000 1.049 197 V CB -0.747 31.030 31.823 -0.076 0.000 0.662 197 V HN 0.483 nan 8.190 nan 0.000 0.455 198 N N -0.173 118.449 118.700 -0.131 0.000 2.276 198 N HA 0.225 4.967 4.740 0.002 0.000 0.212 198 N C -0.174 175.283 175.510 -0.089 0.000 1.127 198 N CA -0.230 52.764 53.050 -0.094 0.000 0.834 198 N CB 0.552 39.005 38.487 -0.056 0.000 1.014 198 N HN 0.288 nan 8.380 nan 0.000 0.491 199 L N 2.379 123.528 121.223 -0.123 0.000 2.272 199 L HA 0.442 4.783 4.340 0.002 0.000 0.289 199 L C -2.299 174.506 176.870 -0.108 0.000 1.032 199 L CA -2.314 52.481 54.840 -0.076 0.000 0.810 199 L CB 0.609 42.652 42.059 -0.028 0.000 1.205 199 L HN -0.090 nan 8.230 nan 0.000 0.422 200 P HA 0.006 nan 4.420 nan 0.000 0.266 200 P C 0.973 178.239 177.300 -0.057 0.000 1.193 200 P CA 0.174 63.229 63.100 -0.076 0.000 0.770 200 P CB 1.012 32.672 31.700 -0.066 0.000 0.836 201 I N 2.238 122.778 120.570 -0.050 0.000 2.110 201 I HA -0.270 3.901 4.170 0.002 0.000 0.236 201 I C 1.455 177.589 176.117 0.029 0.000 1.068 201 I CA 1.981 63.286 61.300 0.009 0.000 1.333 201 I CB -0.594 37.430 38.000 0.039 0.000 1.054 201 I HN 0.342 nan 8.210 nan 0.000 0.402 202 N N -0.343 118.342 118.700 -0.024 0.000 2.282 202 N HA 0.163 4.904 4.740 0.002 0.000 0.185 202 N C 1.193 176.677 175.510 -0.044 0.000 1.099 202 N CA 0.827 53.864 53.050 -0.022 0.000 0.878 202 N CB 1.087 39.448 38.487 -0.211 0.000 0.993 202 N HN 0.458 nan 8.380 nan 0.000 0.481 203 G N 1.521 110.268 108.800 -0.088 0.000 2.320 203 G HA2 -0.375 3.586 3.960 0.002 0.000 0.242 203 G HA3 -0.375 3.586 3.960 0.002 0.000 0.242 203 G C 0.795 175.628 174.900 -0.113 0.000 1.033 203 G CA 0.612 45.654 45.100 -0.097 0.000 0.620 203 G HN 0.542 nan 8.290 nan 0.000 0.517 204 N N 1.736 120.343 118.700 -0.156 0.000 2.314 204 N HA 0.391 5.132 4.740 0.002 0.000 0.200 204 N C 1.703 177.089 175.510 -0.206 0.000 1.135 204 N CA 1.303 54.249 53.050 -0.173 0.000 0.835 204 N CB 0.013 38.362 38.487 -0.228 0.000 0.989 204 N HN 1.821 nan 8.380 nan 0.000 0.478 205 G N 0.441 109.123 108.800 -0.197 0.000 2.729 205 G HA2 -0.305 3.656 3.960 0.002 0.000 0.216 205 G HA3 -0.305 3.656 3.960 0.002 0.000 0.216 205 G C -0.151 174.586 174.900 -0.272 0.000 1.252 205 G CA 0.143 45.130 45.100 -0.188 0.000 0.751 205 G HN 0.435 nan 8.290 nan 0.000 0.527 206 K N 1.408 121.537 120.400 -0.452 0.000 2.380 206 K HA 0.639 4.960 4.320 0.002 0.000 0.267 206 K C 0.304 176.603 176.600 -0.503 0.000 0.990 206 K CA 0.499 56.342 56.287 -0.739 0.000 0.946 206 K CB 1.174 32.776 32.500 -1.497 0.000 0.937 206 K HN 0.663 nan 8.250 nan 0.000 0.491 207 Q N 0.000 119.591 119.800 -0.349 0.000 2.315 207 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 207 Q CA 0.000 55.734 55.803 -0.116 0.000 1.022 207 Q CB 0.000 28.697 28.738 -0.068 0.000 1.108 207 Q HN 0.000 nan 8.270 nan 0.000 0.481