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 2r9n_1_B DATA FIRST_RESID 1 DATA SEQUENCE LPDSVDWREK GCVTEVKYQG ScGACWAFSA VGALEAQLKL KTGKLVSLSA DATA SEQUENCE QNLVDcSTEK YGNKGcNGGF MTTAFQYIID NKGIDSDASY PYKAMDQKcQ DATA SEQUENCE YDSKYRAATC SKYTELPYGR EDVLKEAVAN KGPVSVGVDA RHPSFFLYRS DATA SEQUENCE GVYYEPScTQ NVNHGVLVVG YGDLNGKEYW LVKNSWGHNF GEEGYIRMAR DATA SEQUENCE NKGNHcGIAS FPSYPEI 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.914 176.870 0.073 0.000 1.165 1 L CA 0.000 54.878 54.840 0.063 0.000 0.813 1 L CB 0.000 42.102 42.059 0.072 0.000 0.961 2 P HA 0.190 nan 4.420 nan 0.000 0.269 2 P C -0.177 177.198 177.300 0.125 0.000 1.215 2 P CA -0.345 62.785 63.100 0.051 0.000 0.780 2 P CB 0.741 32.427 31.700 -0.023 0.000 0.898 3 D N -0.650 119.782 120.400 0.053 0.000 2.178 3 D HA -0.023 4.616 4.640 -0.001 0.000 0.202 3 D C 0.025 176.382 176.300 0.095 0.000 0.974 3 D CA 1.313 55.354 54.000 0.069 0.000 0.841 3 D CB 0.151 40.947 40.800 -0.006 0.000 0.953 3 D HN 0.264 nan 8.370 nan 0.000 0.478 4 S N -0.874 114.767 115.700 -0.100 0.000 2.546 4 S HA 0.603 5.072 4.470 -0.001 0.000 0.274 4 S C -0.687 173.572 174.600 -0.569 0.000 1.121 4 S CA -0.820 57.162 58.200 -0.363 0.000 0.887 4 S CB 3.152 66.221 63.200 -0.217 0.000 1.094 4 S HN -0.177 nan 8.310 nan 0.000 0.474 5 V N 1.773 121.186 119.914 -0.835 0.000 2.888 5 V HA 0.658 4.778 4.120 -0.001 0.000 0.309 5 V C -1.522 174.331 176.094 -0.402 0.000 1.114 5 V CA -0.625 61.286 62.300 -0.649 0.000 0.940 5 V CB 2.260 33.624 31.823 -0.765 0.000 1.021 5 V HN 0.934 nan 8.190 nan 0.000 0.426 6 D N 1.895 122.095 120.400 -0.333 0.000 2.375 6 D HA 0.250 4.889 4.640 -0.001 0.000 0.241 6 D C 0.006 176.208 176.300 -0.163 0.000 1.361 6 D CA -0.448 53.465 54.000 -0.144 0.000 0.995 6 D CB 1.044 41.784 40.800 -0.099 0.000 1.312 6 D HN 0.478 nan 8.370 nan 0.000 0.576 7 W N 2.567 123.861 121.300 -0.009 0.000 2.538 7 W HA 0.001 4.661 4.660 -0.001 0.000 0.254 7 W C 2.116 178.643 176.519 0.013 0.000 1.249 7 W CA 0.229 57.579 57.345 0.008 0.000 1.253 7 W CB 0.145 29.627 29.460 0.037 0.000 1.130 7 W HN 0.316 nan 8.180 nan 0.000 0.618 8 R N 0.158 120.752 120.500 0.157 0.000 2.115 8 R HA -0.109 4.230 4.340 -0.001 0.000 0.226 8 R C 1.679 178.002 176.300 0.038 0.000 1.100 8 R CA 1.372 57.529 56.100 0.095 0.000 0.980 8 R CB -0.406 29.904 30.300 0.016 0.000 0.875 8 R HN 0.314 nan 8.270 nan 0.000 0.445 9 E N 0.697 120.885 120.200 -0.020 0.000 2.338 9 E HA -0.150 4.200 4.350 -0.001 0.000 0.197 9 E C 1.052 177.626 176.600 -0.042 0.000 1.007 9 E CA 0.885 57.255 56.400 -0.050 0.000 0.849 9 E CB 0.132 29.772 29.700 -0.099 0.000 0.774 9 E HN 0.305 nan 8.360 nan 0.000 0.506 10 K N -0.390 119.996 120.400 -0.023 0.000 2.387 10 K HA 0.133 4.452 4.320 -0.001 0.000 0.198 10 K C 0.798 177.456 176.600 0.096 0.000 1.022 10 K CA 0.387 56.678 56.287 0.006 0.000 1.128 10 K CB 0.940 33.409 32.500 -0.051 0.000 0.853 10 K HN 0.151 nan 8.250 nan 0.000 0.523 11 G N 1.033 109.892 108.800 0.098 0.000 2.198 11 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.260 11 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.260 11 G C 0.505 175.488 174.900 0.138 0.000 1.025 11 G CA 0.236 45.397 45.100 0.102 0.000 0.769 11 G HN 0.433 nan 8.290 nan 0.000 0.507 12 C N -0.030 119.392 119.300 0.204 0.000 2.884 12 C HA 0.560 5.019 4.460 -0.001 0.000 0.287 12 C C 0.922 176.004 174.990 0.152 0.000 1.310 12 C CA -0.186 58.948 59.018 0.195 0.000 1.725 12 C CB -0.537 27.384 27.740 0.303 0.000 2.060 12 C HN 0.414 nan 8.230 nan 0.000 0.618 13 V N 1.651 121.662 119.914 0.161 0.000 2.531 13 V HA 0.438 4.557 4.120 -0.001 0.000 0.301 13 V C 0.560 176.737 176.094 0.138 0.000 1.034 13 V CA -0.265 62.130 62.300 0.158 0.000 0.865 13 V CB 1.832 33.788 31.823 0.221 0.000 0.995 13 V HN 0.460 nan 8.190 nan 0.000 0.424 14 T N 1.088 115.711 114.554 0.115 0.000 2.729 14 T HA 0.367 4.716 4.350 -0.001 0.000 0.298 14 T C 0.212 174.983 174.700 0.118 0.000 1.013 14 T CA -0.584 61.577 62.100 0.101 0.000 0.957 14 T CB 0.705 69.621 68.868 0.080 0.000 1.130 14 T HN 0.814 nan 8.240 nan 0.000 0.526 15 E N 0.327 120.587 120.200 0.101 0.000 2.404 15 E HA 0.150 4.500 4.350 -0.001 0.000 0.261 15 E C -0.455 176.192 176.600 0.079 0.000 1.074 15 E CA -0.653 55.812 56.400 0.108 0.000 0.917 15 E CB 0.430 30.187 29.700 0.095 0.000 0.965 15 E HN 0.409 nan 8.360 nan 0.000 0.433 16 V N 3.024 122.986 119.914 0.081 0.000 2.585 16 V HA 0.001 4.120 4.120 -0.001 0.000 0.296 16 V C 0.696 176.772 176.094 -0.031 0.000 1.035 16 V CA 0.140 62.430 62.300 -0.016 0.000 1.084 16 V CB 0.529 32.350 31.823 -0.002 0.000 0.953 16 V HN 0.548 nan 8.190 nan 0.000 0.483 17 K N 3.534 123.828 120.400 -0.178 0.000 2.139 17 K HA 0.398 4.718 4.320 -0.001 0.000 0.243 17 K C -0.842 175.552 176.600 -0.343 0.000 0.983 17 K CA -0.697 55.419 56.287 -0.285 0.000 0.890 17 K CB 1.490 33.664 32.500 -0.543 0.000 1.090 17 K HN 0.606 nan 8.250 nan 0.000 0.445 18 Y N 2.323 122.380 120.300 -0.404 0.000 2.388 18 Y HA 0.061 4.610 4.550 -0.001 0.000 0.328 18 Y C 1.373 177.111 175.900 -0.272 0.000 0.963 18 Y CA -0.254 57.682 58.100 -0.273 0.000 1.240 18 Y CB 0.940 39.324 38.460 -0.126 0.000 1.118 18 Y HN 0.600 nan 8.280 nan 0.000 0.484 19 Q N 4.437 123.855 119.800 -0.637 0.000 2.297 19 Q HA 0.227 4.566 4.340 -0.001 0.000 0.204 19 Q C 1.174 177.124 176.000 -0.082 0.000 0.962 19 Q CA 0.775 56.412 55.803 -0.276 0.000 0.879 19 Q CB 0.099 28.770 28.738 -0.111 0.000 0.947 19 Q HN 0.928 nan 8.270 nan 0.000 0.462 20 G N 1.622 109.974 108.800 -0.745 0.000 2.552 20 G HA2 -0.430 3.530 3.960 -0.001 0.000 0.265 20 G HA3 -0.430 3.530 3.960 -0.001 0.000 0.265 20 G C 0.553 175.327 174.900 -0.210 0.000 1.234 20 G CA 0.918 45.734 45.100 -0.474 0.000 0.944 20 G HN 0.784 nan 8.290 nan 0.000 0.568 21 S N -1.330 114.334 115.700 -0.060 0.000 2.603 21 S HA 0.278 4.747 4.470 -0.001 0.000 0.220 21 S C 1.135 175.737 174.600 0.004 0.000 0.967 21 S CA 1.058 59.233 58.200 -0.041 0.000 0.920 21 S CB -0.454 62.734 63.200 -0.020 0.000 0.773 21 S HN 1.694 nan 8.310 nan 0.000 0.529 22 c N 2.733 121.366 118.600 0.055 0.000 2.347 22 c HA 0.751 5.321 4.570 -0.001 0.000 0.353 22 c C 1.335 175.519 174.090 0.157 0.000 1.273 22 c CA -0.602 55.792 56.329 0.107 0.000 1.861 22 c CB -0.559 42.033 42.510 0.137 0.000 2.420 22 c HN 0.566 nan 8.230 nan 0.000 0.542 23 G N 4.802 113.691 108.800 0.148 0.000 3.102 23 G HA2 0.426 4.385 3.960 -0.001 0.000 0.264 23 G HA3 0.426 4.385 3.960 -0.001 0.000 0.264 23 G C 0.697 175.753 174.900 0.260 0.000 0.788 23 G CA 0.426 45.641 45.100 0.192 0.000 2.029 23 G HN 1.319 nan 8.290 nan 0.000 0.608 24 A N 0.495 123.422 122.820 0.178 0.000 2.545 24 A HA 0.218 4.537 4.320 -0.001 0.000 0.277 24 A C 2.197 179.649 177.584 -0.220 0.000 1.301 24 A CA 0.525 52.478 52.037 -0.139 0.000 0.935 24 A CB -0.779 18.154 19.000 -0.112 0.000 1.093 24 A HN 0.983 nan 8.150 nan 0.000 0.519 25 C N -0.923 118.407 119.300 0.051 0.000 2.403 25 C HA -0.187 4.273 4.460 -0.001 0.000 0.277 25 C C 2.494 177.394 174.990 -0.150 0.000 1.248 25 C CA 1.004 60.005 59.018 -0.028 0.000 1.762 25 C CB -1.919 25.753 27.740 -0.112 0.000 2.014 25 C HN 0.860 nan 8.230 nan 0.000 0.486 26 W N 2.452 123.647 121.300 -0.175 0.000 2.363 26 W HA 0.071 4.731 4.660 -0.001 0.000 0.296 26 W C 2.245 178.606 176.519 -0.262 0.000 1.212 26 W CA 1.319 58.522 57.345 -0.236 0.000 1.260 26 W CB -1.554 27.747 29.460 -0.265 0.000 1.131 26 W HN 0.478 nan 8.180 nan 0.000 0.530 27 A N 1.022 123.016 122.820 -1.377 0.000 1.873 27 A HA -0.077 4.243 4.320 -0.001 0.000 0.215 27 A C 1.950 179.051 177.584 -0.806 0.000 1.186 27 A CA 1.515 52.753 52.037 -1.331 0.000 0.616 27 A CB -1.459 16.505 19.000 -1.727 0.000 0.823 27 A HN 0.230 nan 8.150 nan 0.000 0.442 28 F N 0.075 119.706 119.950 -0.533 0.000 2.171 28 F HA -0.156 4.371 4.527 -0.001 0.000 0.300 28 F C 2.995 178.634 175.800 -0.269 0.000 1.090 28 F CA 1.510 59.285 58.000 -0.374 0.000 1.293 28 F CB -0.255 38.521 39.000 -0.374 0.000 1.013 28 F HN 0.281 nan 8.300 nan 0.000 0.486 29 S N 0.005 115.639 115.700 -0.110 0.000 2.368 29 S HA -0.202 4.268 4.470 -0.001 0.000 0.225 29 S C 2.254 176.819 174.600 -0.058 0.000 1.030 29 S CA 1.209 59.355 58.200 -0.091 0.000 0.999 29 S CB -0.511 62.617 63.200 -0.119 0.000 0.844 29 S HN 0.302 nan 8.310 nan 0.000 0.459 30 A N 1.346 124.071 122.820 -0.158 0.000 1.855 30 A HA -0.006 4.314 4.320 -0.001 0.000 0.215 30 A C 2.466 180.099 177.584 0.081 0.000 1.191 30 A CA 1.953 53.907 52.037 -0.138 0.000 0.613 30 A CB -1.306 17.429 19.000 -0.441 0.000 0.829 30 A HN 0.964 nan 8.150 nan 0.000 0.442 31 V N -1.527 118.349 119.914 -0.063 0.000 2.490 31 V HA -0.059 4.060 4.120 -0.001 0.000 0.250 31 V C 2.363 178.475 176.094 0.031 0.000 1.061 31 V CA 1.981 64.269 62.300 -0.020 0.000 1.064 31 V CB -1.888 29.864 31.823 -0.117 0.000 0.670 31 V HN 0.420 nan 8.190 nan 0.000 0.461 32 G N 0.229 109.045 108.800 0.027 0.000 2.446 32 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.217 32 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.217 32 G C 1.742 176.668 174.900 0.043 0.000 1.168 32 G CA 1.464 46.587 45.100 0.039 0.000 0.771 32 G HN 0.886 nan 8.290 nan 0.000 0.551 33 A N 0.257 123.130 122.820 0.088 0.000 1.902 33 A HA 0.087 4.406 4.320 -0.001 0.000 0.217 33 A C 2.353 179.943 177.584 0.010 0.000 1.181 33 A CA 1.653 53.728 52.037 0.063 0.000 0.623 33 A CB -0.470 18.649 19.000 0.197 0.000 0.818 33 A HN 0.410 nan 8.150 nan 0.000 0.443 34 L N 0.242 121.507 121.223 0.070 0.000 2.141 34 L HA -0.120 4.219 4.340 -0.001 0.000 0.209 34 L C 2.117 178.991 176.870 0.006 0.000 1.094 34 L CA 2.175 57.026 54.840 0.019 0.000 0.763 34 L CB -0.699 41.406 42.059 0.077 0.000 0.908 34 L HN 0.527 nan 8.230 nan 0.000 0.437 35 E N -0.570 119.641 120.200 0.019 0.000 2.085 35 E HA -0.246 4.104 4.350 -0.001 0.000 0.194 35 E C 2.184 178.786 176.600 0.002 0.000 0.994 35 E CA 1.250 57.663 56.400 0.020 0.000 0.801 35 E CB -0.304 29.416 29.700 0.034 0.000 0.743 35 E HN 0.648 nan 8.360 nan 0.000 0.453 36 A N 1.086 123.883 122.820 -0.037 0.000 1.898 36 A HA -0.205 4.114 4.320 -0.001 0.000 0.216 36 A C 2.103 179.634 177.584 -0.089 0.000 1.181 36 A CA 1.111 53.097 52.037 -0.085 0.000 0.620 36 A CB -0.238 18.614 19.000 -0.247 0.000 0.819 36 A HN 0.096 nan 8.150 nan 0.000 0.442 37 Q N -0.826 118.919 119.800 -0.092 0.000 2.119 37 Q HA -0.132 4.208 4.340 -0.001 0.000 0.201 37 Q C 2.086 178.074 176.000 -0.018 0.000 0.972 37 Q CA 1.293 57.057 55.803 -0.065 0.000 0.847 37 Q CB -0.691 28.009 28.738 -0.064 0.000 0.903 37 Q HN 0.589 nan 8.270 nan 0.000 0.433 38 L N 1.414 122.634 121.223 -0.005 0.000 2.017 38 L HA -0.190 4.150 4.340 -0.001 0.000 0.208 38 L C 2.291 179.177 176.870 0.026 0.000 1.073 38 L CA 1.972 56.822 54.840 0.016 0.000 0.745 38 L CB -0.572 41.502 42.059 0.025 0.000 0.894 38 L HN 0.015 nan 8.230 nan 0.000 0.432 39 K N -0.200 120.218 120.400 0.031 0.000 2.026 39 K HA -0.144 4.176 4.320 -0.001 0.000 0.208 39 K C 2.014 178.646 176.600 0.055 0.000 1.048 39 K CA 1.918 58.234 56.287 0.049 0.000 0.929 39 K CB -0.686 31.854 32.500 0.066 0.000 0.713 39 K HN 0.439 nan 8.250 nan 0.000 0.439 40 L N 0.496 121.749 121.223 0.051 0.000 2.131 40 L HA -0.166 4.174 4.340 -0.001 0.000 0.210 40 L C 2.687 179.586 176.870 0.048 0.000 1.092 40 L CA 1.561 56.439 54.840 0.064 0.000 0.759 40 L CB -0.396 41.694 42.059 0.051 0.000 0.903 40 L HN 0.302 nan 8.230 nan 0.000 0.435 41 K N -0.275 120.145 120.400 0.033 0.000 2.067 41 K HA -0.102 4.218 4.320 -0.001 0.000 0.203 41 K C 1.946 178.565 176.600 0.031 0.000 1.048 41 K CA 1.697 58.002 56.287 0.029 0.000 0.954 41 K CB 0.168 32.681 32.500 0.021 0.000 0.737 41 K HN 0.337 nan 8.250 nan 0.000 0.444 42 T N -4.060 110.514 114.554 0.033 0.000 3.001 42 T HA 0.236 4.586 4.350 -0.001 0.000 0.251 42 T C 1.234 175.955 174.700 0.036 0.000 1.040 42 T CA 0.612 62.731 62.100 0.033 0.000 0.985 42 T CB 0.700 69.588 68.868 0.033 0.000 1.011 42 T HN 0.377 nan 8.240 nan 0.000 0.509 43 G N 0.981 109.805 108.800 0.041 0.000 2.179 43 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.260 43 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.260 43 G C -0.101 174.825 174.900 0.043 0.000 0.977 43 G CA 0.195 45.321 45.100 0.043 0.000 0.641 43 G HN 0.686 nan 8.290 nan 0.000 0.533 44 K N -0.362 120.064 120.400 0.043 0.000 2.182 44 K HA 0.757 5.077 4.320 -0.001 0.000 0.262 44 K C -0.464 176.165 176.600 0.047 0.000 0.957 44 K CA -0.830 55.483 56.287 0.043 0.000 0.842 44 K CB 1.753 34.277 32.500 0.040 0.000 1.099 44 K HN 0.205 nan 8.250 nan 0.000 0.438 45 L N 4.353 125.606 121.223 0.050 0.000 2.262 45 L HA 0.594 4.934 4.340 -0.001 0.000 0.288 45 L C -1.274 175.627 176.870 0.052 0.000 1.035 45 L CA -0.517 54.356 54.840 0.055 0.000 0.820 45 L CB 1.206 43.302 42.059 0.062 0.000 1.204 45 L HN 0.392 nan 8.230 nan 0.000 0.424 46 V N 4.410 124.354 119.914 0.050 0.000 2.686 46 V HA 0.593 4.712 4.120 -0.001 0.000 0.306 46 V C -0.279 175.845 176.094 0.050 0.000 1.065 46 V CA -0.279 62.051 62.300 0.050 0.000 0.894 46 V CB 2.392 34.244 31.823 0.048 0.000 1.004 46 V HN 0.816 nan 8.190 nan 0.000 0.424 47 S N 6.937 122.669 115.700 0.052 0.000 2.549 47 S HA 0.513 4.983 4.470 -0.001 0.000 0.283 47 S C -0.125 174.500 174.600 0.041 0.000 1.320 47 S CA -0.186 58.044 58.200 0.051 0.000 1.058 47 S CB 0.362 63.599 63.200 0.061 0.000 0.882 47 S HN 0.648 nan 8.310 nan 0.000 0.498 48 L N 1.885 123.123 121.223 0.025 0.000 2.375 48 L HA 0.418 4.758 4.340 -0.001 0.000 0.268 48 L C 0.796 177.642 176.870 -0.040 0.000 1.058 48 L CA -0.644 54.203 54.840 0.010 0.000 0.803 48 L CB 1.219 43.285 42.059 0.011 0.000 1.212 48 L HN 0.518 nan 8.230 nan 0.000 0.451 49 S N 0.751 116.419 115.700 -0.054 0.000 2.437 49 S HA 0.222 4.692 4.470 -0.001 0.000 0.304 49 S C 0.970 175.383 174.600 -0.311 0.000 1.167 49 S CA -0.132 57.980 58.200 -0.146 0.000 1.106 49 S CB 0.676 63.785 63.200 -0.153 0.000 1.099 49 S HN 0.679 nan 8.310 nan 0.000 0.524 50 A N 4.508 127.071 122.820 -0.429 0.000 1.969 50 A HA -0.066 4.253 4.320 -0.001 0.000 0.218 50 A C 2.055 179.280 177.584 -0.599 0.000 1.169 50 A CA 1.413 52.997 52.037 -0.755 0.000 0.635 50 A CB -0.602 17.436 19.000 -1.604 0.000 0.810 50 A HN 0.760 nan 8.150 nan 0.000 0.445 51 Q N 0.623 120.201 119.800 -0.371 0.000 2.124 51 Q HA -0.179 4.160 4.340 -0.001 0.000 0.202 51 Q C 1.789 177.421 176.000 -0.614 0.000 0.977 51 Q CA 2.135 57.749 55.803 -0.316 0.000 0.850 51 Q CB -0.656 27.993 28.738 -0.148 0.000 0.901 51 Q HN 0.817 nan 8.270 nan 0.000 0.429 52 N N -1.223 116.914 118.700 -0.938 0.000 2.104 52 N HA -0.171 4.569 4.740 -0.001 0.000 0.190 52 N C 1.572 176.818 175.510 -0.440 0.000 1.024 52 N CA 1.168 53.711 53.050 -0.846 0.000 0.853 52 N CB -0.060 38.146 38.487 -0.470 0.000 1.008 52 N HN 0.277 nan 8.380 nan 0.000 0.424 53 L N 0.072 121.027 121.223 -0.447 0.000 2.027 53 L HA -0.120 4.219 4.340 -0.001 0.000 0.206 53 L C 2.388 179.080 176.870 -0.297 0.000 1.074 53 L CA 0.691 55.265 54.840 -0.444 0.000 0.745 53 L CB -0.547 41.191 42.059 -0.534 0.000 0.898 53 L HN 0.091 nan 8.230 nan 0.000 0.433 54 V N 0.250 119.961 119.914 -0.338 0.000 2.282 54 V HA -0.326 3.794 4.120 -0.001 0.000 0.249 54 V C 2.012 178.100 176.094 -0.011 0.000 1.057 54 V CA 2.133 64.383 62.300 -0.083 0.000 1.032 54 V CB -0.508 31.241 31.823 -0.123 0.000 0.645 54 V HN 0.477 nan 8.190 nan 0.000 0.447 55 D N -1.445 118.907 120.400 -0.079 0.000 2.249 55 D HA -0.046 4.593 4.640 -0.001 0.000 0.205 55 D C 1.853 178.140 176.300 -0.022 0.000 0.962 55 D CA 1.325 55.325 54.000 0.000 0.000 0.860 55 D CB -0.068 40.799 40.800 0.112 0.000 0.955 55 D HN 0.519 nan 8.370 nan 0.000 0.505 56 c N -0.748 117.752 118.600 -0.166 0.000 2.800 56 c HA 0.209 4.778 4.570 -0.001 0.000 0.379 56 c C 1.472 175.259 174.090 -0.506 0.000 1.304 56 c CA -0.509 55.665 56.329 -0.259 0.000 1.960 56 c CB -0.110 42.259 42.510 -0.235 0.000 2.599 56 c HN 0.112 nan 8.230 nan 0.000 0.578 57 S N 2.141 117.400 115.700 -0.736 0.000 3.869 57 S HA 0.292 4.761 4.470 -0.001 0.000 0.241 57 S C 0.760 175.315 174.600 -0.076 0.000 1.363 57 S CA 0.114 57.971 58.200 -0.571 0.000 0.894 57 S CB -0.583 62.283 63.200 -0.557 0.000 1.519 57 S HN 0.727 nan 8.310 nan 0.000 0.470 58 T N 1.635 116.223 114.554 0.057 0.000 2.847 58 T HA 0.392 4.742 4.350 -0.001 0.000 0.237 58 T C 1.184 175.919 174.700 0.058 0.000 1.049 58 T CA -0.331 61.794 62.100 0.041 0.000 1.107 58 T CB -0.474 68.410 68.868 0.028 0.000 2.638 58 T HN 0.285 nan 8.240 nan 0.000 0.487 59 E N 1.129 121.341 120.200 0.020 0.000 2.108 59 E HA -0.151 4.198 4.350 -0.001 0.000 0.203 59 E C 2.141 178.718 176.600 -0.038 0.000 1.022 59 E CA 1.365 57.757 56.400 -0.012 0.000 0.823 59 E CB -0.260 29.431 29.700 -0.015 0.000 0.744 59 E HN 0.353 nan 8.360 nan 0.000 0.456 60 K N -0.288 120.080 120.400 -0.053 0.000 2.281 60 K HA -0.136 4.183 4.320 -0.001 0.000 0.203 60 K C 1.097 177.416 176.600 -0.469 0.000 1.046 60 K CA 1.134 57.274 56.287 -0.245 0.000 0.938 60 K CB -0.160 32.163 32.500 -0.295 0.000 0.737 60 K HN 0.378 nan 8.250 nan 0.000 0.458 61 Y N -0.414 119.879 120.300 -0.011 0.000 2.555 61 Y HA 0.220 4.770 4.550 -0.001 0.000 0.259 61 Y C 1.310 177.195 175.900 -0.025 0.000 1.179 61 Y CA 0.113 58.205 58.100 -0.013 0.000 1.230 61 Y CB 0.517 38.974 38.460 -0.006 0.000 1.146 61 Y HN 0.210 nan 8.280 nan 0.000 0.526 62 G N 0.555 109.370 108.800 0.026 0.000 2.166 62 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.260 62 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.260 62 G C -0.005 174.871 174.900 -0.040 0.000 0.986 62 G CA 0.149 45.274 45.100 0.041 0.000 0.683 62 G HN 0.316 nan 8.290 nan 0.000 0.527 63 N N -0.170 118.439 118.700 -0.153 0.000 2.489 63 N HA 0.572 5.312 4.740 -0.001 0.000 0.284 63 N C 0.647 175.968 175.510 -0.315 0.000 1.158 63 N CA -0.338 52.440 53.050 -0.452 0.000 0.965 63 N CB 1.034 39.103 38.487 -0.696 0.000 1.195 63 N HN 0.284 nan 8.380 nan 0.000 0.506 64 K N 0.363 120.537 120.400 -0.378 0.000 2.792 64 K HA 0.268 4.587 4.320 -0.001 0.000 0.207 64 K C 0.807 177.372 176.600 -0.058 0.000 1.103 64 K CA -0.353 55.827 56.287 -0.180 0.000 1.048 64 K CB 0.523 32.918 32.500 -0.175 0.000 0.777 64 K HN 0.795 nan 8.250 nan 0.000 0.468 65 G N 1.311 110.142 108.800 0.051 0.000 2.660 65 G HA2 -0.406 3.553 3.960 -0.001 0.000 0.321 65 G HA3 -0.406 3.553 3.960 -0.001 0.000 0.321 65 G C 1.066 176.137 174.900 0.285 0.000 1.246 65 G CA 0.568 45.813 45.100 0.242 0.000 1.000 65 G HN 0.391 nan 8.290 nan 0.000 0.550 66 c N 1.315 120.008 118.600 0.155 0.000 2.485 66 c HA 0.144 4.714 4.570 -0.001 0.000 0.283 66 c C 2.200 176.356 174.090 0.110 0.000 1.478 66 c CA 1.157 57.571 56.329 0.141 0.000 1.741 66 c CB -1.926 40.629 42.510 0.075 0.000 1.675 66 c HN 0.585 nan 8.230 nan 0.000 0.573 67 N N -0.093 118.644 118.700 0.062 0.000 2.230 67 N HA 0.326 5.065 4.740 -0.001 0.000 0.202 67 N C 0.497 175.970 175.510 -0.061 0.000 1.119 67 N CA 0.356 53.406 53.050 -0.001 0.000 0.851 67 N CB 0.376 38.842 38.487 -0.035 0.000 0.990 67 N HN 0.569 nan 8.380 nan 0.000 0.497 68 G N -0.849 107.926 108.800 -0.042 0.000 2.484 68 G HA2 0.313 4.273 3.960 -0.001 0.000 0.685 68 G HA3 0.313 4.273 3.960 -0.001 0.000 0.685 68 G C -0.711 173.608 174.900 -0.969 0.000 1.294 68 G CA -0.688 44.234 45.100 -0.296 0.000 0.879 68 G HN 0.343 nan 8.290 nan 0.000 0.646 69 G N -1.216 106.629 108.800 -1.592 0.000 2.489 69 G HA2 0.775 4.735 3.960 -0.001 0.000 0.305 69 G HA3 0.775 4.735 3.960 -0.001 0.000 0.305 69 G C -1.564 172.436 174.900 -1.500 0.000 1.311 69 G CA -0.632 43.184 45.100 -2.140 0.000 0.813 69 G HN 1.056 nan 8.290 nan 0.000 0.480 70 F N -0.097 119.434 119.950 -0.699 0.000 2.508 70 F HA 0.517 5.044 4.527 -0.001 0.000 0.325 70 F C 1.360 177.040 175.800 -0.200 0.000 1.090 70 F CA -0.932 56.874 58.000 -0.323 0.000 0.945 70 F CB 2.443 41.265 39.000 -0.296 0.000 1.156 70 F HN 0.292 nan 8.300 nan 0.000 0.463 71 M N 0.488 120.067 119.600 -0.034 0.000 2.132 71 M HA -0.111 4.368 4.480 -0.001 0.000 0.263 71 M C 2.288 178.139 176.300 -0.749 0.000 1.065 71 M CA 1.944 57.009 55.300 -0.391 0.000 1.122 71 M CB -0.747 31.640 32.600 -0.355 0.000 1.365 71 M HN 0.806 nan 8.290 nan 0.000 0.411 72 T N -2.444 111.865 114.554 -0.409 0.000 2.708 72 T HA -0.171 4.179 4.350 -0.001 0.000 0.266 72 T C 1.903 176.292 174.700 -0.518 0.000 1.037 72 T CA 1.997 63.776 62.100 -0.535 0.000 1.146 72 T CB -1.441 67.265 68.868 -0.271 0.000 0.865 72 T HN 0.545 nan 8.240 nan 0.000 0.435 73 T N 0.224 114.656 114.554 -0.204 0.000 2.995 73 T HA 0.291 4.640 4.350 -0.001 0.000 0.269 73 T C 2.246 176.911 174.700 -0.059 0.000 1.091 73 T CA 0.881 62.979 62.100 -0.003 0.000 1.128 73 T CB -0.666 68.291 68.868 0.149 0.000 0.891 73 T HN 0.517 nan 8.240 nan 0.000 0.492 74 A N 1.110 123.834 122.820 -0.160 0.000 1.873 74 A HA 0.171 4.490 4.320 -0.001 0.000 0.215 74 A C 1.953 179.465 177.584 -0.120 0.000 1.186 74 A CA 1.110 53.070 52.037 -0.128 0.000 0.616 74 A CB -1.023 17.910 19.000 -0.112 0.000 0.823 74 A HN 0.471 nan 8.150 nan 0.000 0.442 75 F N -0.062 119.800 119.950 -0.147 0.000 2.126 75 F HA -0.168 4.359 4.527 -0.001 0.000 0.299 75 F C 2.540 178.293 175.800 -0.079 0.000 1.096 75 F CA 1.581 59.490 58.000 -0.152 0.000 1.255 75 F CB -1.071 37.749 39.000 -0.300 0.000 0.997 75 F HN 0.288 nan 8.300 nan 0.000 0.479 76 Q N -0.452 119.404 119.800 0.094 0.000 2.124 76 Q HA -0.243 4.097 4.340 -0.001 0.000 0.202 76 Q C 2.150 178.205 176.000 0.091 0.000 0.977 76 Q CA 1.634 57.571 55.803 0.224 0.000 0.850 76 Q CB -0.882 28.073 28.738 0.362 0.000 0.901 76 Q HN 0.542 nan 8.270 nan 0.000 0.429 77 Y N 0.033 120.119 120.300 -0.357 0.000 2.165 77 Y HA -0.199 4.351 4.550 -0.001 0.000 0.286 77 Y C 1.648 177.384 175.900 -0.274 0.000 1.155 77 Y CA 1.887 59.559 58.100 -0.714 0.000 1.164 77 Y CB -0.260 37.515 38.460 -1.142 0.000 0.978 77 Y HN 0.162 nan 8.280 nan 0.000 0.513 78 I N -0.036 120.345 120.570 -0.315 0.000 2.226 78 I HA -0.327 3.842 4.170 -0.001 0.000 0.245 78 I C 2.342 178.313 176.117 -0.244 0.000 1.100 78 I CA 1.649 62.761 61.300 -0.313 0.000 1.374 78 I CB -0.460 37.530 38.000 -0.016 0.000 1.057 78 I HN 0.278 nan 8.210 nan 0.000 0.413 79 I N 0.766 121.280 120.570 -0.094 0.000 2.113 79 I HA -0.314 3.856 4.170 -0.001 0.000 0.238 79 I C 2.183 178.251 176.117 -0.081 0.000 1.070 79 I CA 1.551 62.828 61.300 -0.037 0.000 1.332 79 I CB -0.545 37.492 38.000 0.062 0.000 1.044 79 I HN 0.211 nan 8.210 nan 0.000 0.402 80 D N 0.562 120.920 120.400 -0.071 0.000 2.123 80 D HA -0.218 4.421 4.640 -0.001 0.000 0.196 80 D C 1.851 178.056 176.300 -0.158 0.000 0.992 80 D CA 1.398 55.368 54.000 -0.050 0.000 0.833 80 D CB -0.593 40.258 40.800 0.084 0.000 0.954 80 D HN 0.260 nan 8.370 nan 0.000 0.455 81 N N 0.357 118.824 118.700 -0.389 0.000 2.459 81 N HA -0.104 4.636 4.740 -0.001 0.000 0.181 81 N C -0.194 175.119 175.510 -0.327 0.000 1.046 81 N CA 0.397 53.142 53.050 -0.509 0.000 0.904 81 N CB 0.078 37.892 38.487 -1.122 0.000 0.964 81 N HN -0.023 nan 8.380 nan 0.000 0.444 82 K N -1.744 118.522 120.400 -0.223 0.000 3.192 82 K HA -0.137 4.183 4.320 -0.001 0.000 0.278 82 K C -0.200 176.364 176.600 -0.061 0.000 1.164 82 K CA 0.434 56.662 56.287 -0.099 0.000 0.816 82 K CB -1.742 30.735 32.500 -0.038 0.000 1.256 82 K HN 0.468 nan 8.250 nan 0.000 0.497 83 G N -0.106 108.609 108.800 -0.142 0.000 2.339 83 G HA2 0.411 4.370 3.960 -0.001 0.000 0.302 83 G HA3 0.411 4.370 3.960 -0.001 0.000 0.302 83 G C -1.886 172.995 174.900 -0.032 0.000 1.425 83 G CA -0.603 44.496 45.100 -0.001 0.000 0.899 83 G HN 0.182 nan 8.290 nan 0.000 0.619 84 I N 0.277 120.957 120.570 0.183 0.000 2.656 84 I HA 0.449 4.619 4.170 -0.001 0.000 0.292 84 I C -1.123 175.193 176.117 0.332 0.000 1.144 84 I CA -0.966 60.486 61.300 0.255 0.000 1.038 84 I CB 1.997 40.072 38.000 0.125 0.000 1.244 84 I HN 0.506 nan 8.210 nan 0.000 0.420 85 D N 4.353 124.994 120.400 0.402 0.000 2.358 85 D HA 0.227 4.867 4.640 -0.001 0.000 0.244 85 D C -0.024 176.382 176.300 0.177 0.000 1.163 85 D CA 0.091 54.269 54.000 0.297 0.000 0.945 85 D CB 1.358 42.389 40.800 0.385 0.000 1.152 85 D HN 0.573 nan 8.370 nan 0.000 0.451 86 S N -0.508 115.277 115.700 0.141 0.000 2.603 86 S HA 0.020 4.489 4.470 -0.001 0.000 0.268 86 S C 0.849 175.492 174.600 0.071 0.000 1.317 86 S CA -0.567 57.684 58.200 0.084 0.000 1.012 86 S CB 1.398 64.636 63.200 0.062 0.000 0.926 86 S HN 0.434 nan 8.310 nan 0.000 0.539 87 D N 1.949 122.380 120.400 0.051 0.000 2.144 87 D HA -0.075 4.564 4.640 -0.001 0.000 0.199 87 D C 2.020 178.355 176.300 0.058 0.000 0.984 87 D CA 1.573 55.606 54.000 0.056 0.000 0.834 87 D CB -0.462 40.372 40.800 0.057 0.000 0.955 87 D HN 0.701 nan 8.370 nan 0.000 0.465 88 A N 0.094 122.932 122.820 0.030 0.000 1.908 88 A HA -0.184 4.135 4.320 -0.001 0.000 0.218 88 A C 2.354 179.900 177.584 -0.064 0.000 1.181 88 A CA 2.514 54.550 52.037 -0.001 0.000 0.627 88 A CB -0.995 18.002 19.000 -0.007 0.000 0.818 88 A HN 0.403 nan 8.150 nan 0.000 0.445 89 S N -3.306 112.321 115.700 -0.122 0.000 2.461 89 S HA 0.010 4.479 4.470 -0.001 0.000 0.228 89 S C 0.499 174.976 174.600 -0.206 0.000 1.005 89 S CA 0.813 58.793 58.200 -0.367 0.000 0.942 89 S CB -0.193 62.634 63.200 -0.622 0.000 0.776 89 S HN 0.526 nan 8.310 nan 0.000 0.514 90 Y N 3.309 123.531 120.300 -0.131 0.000 2.592 90 Y HA 0.493 5.042 4.550 -0.001 0.000 0.354 90 Y C -2.931 172.967 175.900 -0.002 0.000 1.063 90 Y CA -3.597 54.474 58.100 -0.047 0.000 1.205 90 Y CB 0.949 39.416 38.460 0.013 0.000 1.106 90 Y HN 0.117 nan 8.280 nan 0.000 0.649 91 P HA -0.003 nan 4.420 nan 0.000 0.269 91 P C -0.772 176.660 177.300 0.220 0.000 1.215 91 P CA 0.068 63.277 63.100 0.182 0.000 0.780 91 P CB 1.117 32.886 31.700 0.115 0.000 0.898 92 Y N 2.540 122.890 120.300 0.083 0.000 2.393 92 Y HA 0.107 4.657 4.550 -0.001 0.000 0.338 92 Y C 1.207 177.163 175.900 0.093 0.000 1.029 92 Y CA 0.295 58.442 58.100 0.078 0.000 1.239 92 Y CB 0.616 39.170 38.460 0.158 0.000 1.170 92 Y HN 0.190 nan 8.280 nan 0.000 0.515 93 K N 4.924 125.065 120.400 -0.432 0.000 2.373 93 K HA 0.310 4.629 4.320 -0.001 0.000 0.202 93 K C 0.620 176.899 176.600 -0.535 0.000 1.025 93 K CA 0.458 56.538 56.287 -0.345 0.000 1.115 93 K CB 0.161 32.569 32.500 -0.154 0.000 0.858 93 K HN 0.809 nan 8.250 nan 0.000 0.525 94 A N 2.278 124.357 122.820 -1.235 0.000 2.783 94 A HA -0.221 4.099 4.320 -0.001 0.000 0.292 94 A C 0.272 177.690 177.584 -0.276 0.000 1.495 94 A CA 1.702 53.316 52.037 -0.705 0.000 0.787 94 A CB -2.145 16.717 19.000 -0.230 0.000 1.017 94 A HN 0.581 nan 8.150 nan 0.000 0.516 95 M N -2.916 116.533 119.600 -0.252 0.000 2.643 95 M HA 0.595 5.074 4.480 -0.001 0.000 0.276 95 M C -1.697 174.562 176.300 -0.067 0.000 1.200 95 M CA -0.947 54.291 55.300 -0.105 0.000 0.863 95 M CB 1.043 33.595 32.600 -0.080 0.000 1.711 95 M HN 0.050 nan 8.290 nan 0.000 0.492 96 D N 2.766 123.154 120.400 -0.021 0.000 2.351 96 D HA 0.358 4.997 4.640 -0.001 0.000 0.251 96 D C -0.722 175.583 176.300 0.008 0.000 1.137 96 D CA 0.381 54.383 54.000 0.004 0.000 0.879 96 D CB 1.183 41.993 40.800 0.015 0.000 1.181 96 D HN 0.552 nan 8.370 nan 0.000 0.448 97 Q N 0.622 120.439 119.800 0.029 0.000 2.544 97 Q HA 0.327 4.666 4.340 -0.001 0.000 0.291 97 Q C -0.446 175.592 176.000 0.064 0.000 1.068 97 Q CA -1.010 54.820 55.803 0.045 0.000 0.785 97 Q CB 2.474 31.253 28.738 0.068 0.000 1.481 97 Q HN 0.204 nan 8.270 nan 0.000 0.430 98 K N 0.461 120.898 120.400 0.060 0.000 2.355 98 K HA 0.111 4.430 4.320 -0.001 0.000 0.270 98 K C -0.347 176.319 176.600 0.111 0.000 1.003 98 K CA -0.308 56.020 56.287 0.068 0.000 0.957 98 K CB 0.698 33.227 32.500 0.049 0.000 0.939 98 K HN 0.675 nan 8.250 nan 0.000 0.482 99 c N 4.318 122.994 118.600 0.126 0.000 2.590 99 c HA 0.022 4.592 4.570 -0.001 0.000 0.411 99 c C 0.597 174.808 174.090 0.201 0.000 1.420 99 c CA 0.187 56.635 56.329 0.198 0.000 1.643 99 c CB -0.803 41.817 42.510 0.183 0.000 2.528 99 c HN 0.849 nan 8.230 nan 0.000 0.606 100 Q N 3.813 123.775 119.800 0.270 0.000 2.135 100 Q HA 0.088 4.428 4.340 -0.001 0.000 0.231 100 Q C -0.560 175.496 176.000 0.093 0.000 0.817 100 Q CA -0.303 55.513 55.803 0.020 0.000 1.073 100 Q CB 0.443 28.976 28.738 -0.342 0.000 1.176 100 Q HN 0.899 nan 8.270 nan 0.000 0.478 101 Y N 2.037 122.511 120.300 0.291 0.000 2.702 101 Y HA 0.005 4.554 4.550 -0.001 0.000 0.336 101 Y C -0.303 175.696 175.900 0.165 0.000 1.235 101 Y CA 0.652 58.948 58.100 0.325 0.000 1.492 101 Y CB 0.561 39.217 38.460 0.327 0.000 1.308 101 Y HN -0.017 nan 8.280 nan 0.000 0.589 102 D N 3.077 123.021 120.400 -0.760 0.000 2.936 102 D HA 0.105 4.744 4.640 -0.001 0.000 0.238 102 D C 0.353 176.097 176.300 -0.926 0.000 1.248 102 D CA 0.113 53.736 54.000 -0.629 0.000 0.903 102 D CB 1.865 42.447 40.800 -0.365 0.000 1.544 102 D HN 0.659 nan 8.370 nan 0.000 0.543 103 S N 3.348 118.686 115.700 -0.603 0.000 2.442 103 S HA -0.240 4.230 4.470 -0.001 0.000 0.236 103 S C 1.590 176.059 174.600 -0.218 0.000 1.007 103 S CA 1.041 59.078 58.200 -0.272 0.000 0.965 103 S CB -0.291 62.907 63.200 -0.004 0.000 0.773 103 S HN 0.659 nan 8.310 nan 0.000 0.504 104 K N 0.468 120.666 120.400 -0.336 0.000 2.362 104 K HA -0.071 4.248 4.320 -0.001 0.000 0.200 104 K C 0.794 177.218 176.600 -0.293 0.000 1.046 104 K CA 1.017 57.096 56.287 -0.346 0.000 0.952 104 K CB -0.458 31.750 32.500 -0.488 0.000 0.753 104 K HN 0.609 nan 8.250 nan 0.000 0.466 105 Y N 1.261 121.489 120.300 -0.120 0.000 2.555 105 Y HA 0.219 4.769 4.550 -0.001 0.000 0.259 105 Y C 0.348 176.241 175.900 -0.013 0.000 1.179 105 Y CA -1.182 56.882 58.100 -0.061 0.000 1.230 105 Y CB 0.558 38.982 38.460 -0.059 0.000 1.146 105 Y HN -0.031 nan 8.280 nan 0.000 0.526 106 R N 1.415 121.979 120.500 0.107 0.000 2.538 106 R HA 0.154 4.493 4.340 -0.001 0.000 0.282 106 R C 0.652 177.035 176.300 0.138 0.000 1.009 106 R CA 0.793 56.989 56.100 0.159 0.000 1.063 106 R CB 0.679 31.071 30.300 0.154 0.000 0.945 106 R HN 0.329 nan 8.270 nan 0.000 0.414 107 A N 3.255 126.158 122.820 0.139 0.000 2.390 107 A HA 0.458 4.777 4.320 -0.001 0.000 0.225 107 A C -0.193 177.441 177.584 0.084 0.000 1.232 107 A CA 0.570 52.668 52.037 0.102 0.000 0.964 107 A CB 0.627 19.683 19.000 0.094 0.000 1.064 107 A HN 0.775 nan 8.150 nan 0.000 0.525 108 A N -1.046 121.829 122.820 0.091 0.000 2.601 108 A HA 0.697 5.017 4.320 -0.001 0.000 0.291 108 A C -0.287 177.334 177.584 0.062 0.000 1.075 108 A CA 0.219 52.295 52.037 0.066 0.000 0.671 108 A CB 0.361 19.394 19.000 0.055 0.000 1.277 108 A HN 0.855 nan 8.150 nan 0.000 0.417 109 T N -2.612 111.965 114.554 0.038 0.000 2.858 109 T HA 0.758 5.107 4.350 -0.001 0.000 0.285 109 T C -0.571 174.134 174.700 0.008 0.000 1.052 109 T CA -0.456 61.655 62.100 0.020 0.000 1.009 109 T CB 1.223 70.101 68.868 0.016 0.000 1.241 109 T HN 2.138 nan 8.240 nan 0.000 0.542 110 C N 0.988 120.287 119.300 -0.002 0.000 2.782 110 C HA 0.730 5.189 4.460 -0.001 0.000 0.328 110 C C 1.313 176.301 174.990 -0.003 0.000 1.145 110 C CA 0.243 59.257 59.018 -0.006 0.000 1.358 110 C CB 0.916 28.663 27.740 0.013 0.000 1.841 110 C HN 1.150 nan 8.230 nan 0.000 0.477 111 S N 2.855 118.548 115.700 -0.012 0.000 2.497 111 S HA 0.305 4.774 4.470 -0.001 0.000 0.221 111 S C 0.129 174.720 174.600 -0.015 0.000 1.037 111 S CA 0.092 58.285 58.200 -0.012 0.000 0.920 111 S CB -0.064 63.126 63.200 -0.018 0.000 0.800 111 S HN 0.986 nan 8.310 nan 0.000 0.505 112 K N -0.548 119.838 120.400 -0.024 0.000 2.735 112 K HA 0.503 4.823 4.320 -0.001 0.000 0.295 112 K C -1.909 174.660 176.600 -0.052 0.000 1.052 112 K CA -1.181 55.073 56.287 -0.056 0.000 0.853 112 K CB 0.540 32.962 32.500 -0.130 0.000 1.535 112 K HN 0.260 nan 8.250 nan 0.000 0.383 113 Y N -2.030 118.159 120.300 -0.184 0.000 2.588 113 Y HA 0.741 5.291 4.550 -0.001 0.000 0.343 113 Y C -1.423 174.293 175.900 -0.306 0.000 1.065 113 Y CA -0.952 56.958 58.100 -0.315 0.000 1.038 113 Y CB 2.313 40.660 38.460 -0.188 0.000 1.297 113 Y HN 0.581 nan 8.280 nan 0.000 0.467 114 T N 1.754 116.087 114.554 -0.369 0.000 2.848 114 T HA 0.368 4.718 4.350 -0.001 0.000 0.285 114 T C -1.211 173.418 174.700 -0.118 0.000 0.995 114 T CA -0.833 61.041 62.100 -0.378 0.000 0.970 114 T CB 1.486 69.963 68.868 -0.652 0.000 0.976 114 T HN 0.653 nan 8.240 nan 0.000 0.441 115 E N 2.532 122.742 120.200 0.017 0.000 2.133 115 E HA 0.401 4.750 4.350 -0.001 0.000 0.274 115 E C -0.207 176.446 176.600 0.088 0.000 0.930 115 E CA -0.526 55.947 56.400 0.121 0.000 0.770 115 E CB 1.185 30.988 29.700 0.173 0.000 1.104 115 E HN 0.442 nan 8.360 nan 0.000 0.403 116 L N 4.604 125.892 121.223 0.108 0.000 2.464 116 L HA 0.267 4.606 4.340 -0.001 0.000 0.264 116 L C -1.745 175.159 176.870 0.056 0.000 1.199 116 L CA -1.899 52.993 54.840 0.086 0.000 0.818 116 L CB -0.140 41.967 42.059 0.080 0.000 1.102 116 L HN 0.329 nan 8.230 nan 0.000 0.473 117 P HA -0.074 nan 4.420 nan 0.000 0.268 117 P C -0.790 176.516 177.300 0.011 0.000 1.204 117 P CA -0.126 63.001 63.100 0.045 0.000 0.768 117 P CB 0.261 31.986 31.700 0.042 0.000 0.842 118 Y N 2.528 122.768 120.300 -0.101 0.000 2.805 118 Y HA 0.144 4.693 4.550 -0.001 0.000 0.331 118 Y C 1.763 177.579 175.900 -0.139 0.000 1.241 118 Y CA 1.922 59.904 58.100 -0.197 0.000 1.546 118 Y CB -0.372 37.942 38.460 -0.243 0.000 1.248 118 Y HN 0.862 nan 8.280 nan 0.000 0.559 119 G N 4.833 113.146 108.800 -0.811 0.000 2.175 119 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.265 119 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.265 119 G C 0.246 175.039 174.900 -0.178 0.000 0.979 119 G CA 0.110 44.900 45.100 -0.517 0.000 0.663 119 G HN 0.576 nan 8.290 nan 0.000 0.533 120 R N 0.708 121.139 120.500 -0.115 0.000 2.308 120 R HA 0.270 4.609 4.340 -0.001 0.000 0.325 120 R C 1.172 177.476 176.300 0.006 0.000 1.161 120 R CA -0.141 55.944 56.100 -0.025 0.000 1.022 120 R CB 0.390 30.690 30.300 0.000 0.000 1.091 120 R HN 0.579 nan 8.270 nan 0.000 0.497 121 E N 1.171 121.411 120.200 0.066 0.000 2.208 121 E HA -0.171 4.178 4.350 -0.001 0.000 0.193 121 E C 0.848 177.577 176.600 0.215 0.000 0.988 121 E CA 1.223 57.751 56.400 0.214 0.000 0.828 121 E CB 0.350 30.242 29.700 0.319 0.000 0.763 121 E HN 0.549 nan 8.360 nan 0.000 0.478 122 D N 0.377 120.836 120.400 0.097 0.000 2.149 122 D HA -0.118 4.521 4.640 -0.001 0.000 0.201 122 D C 1.970 178.305 176.300 0.059 0.000 0.972 122 D CA 0.642 54.673 54.000 0.053 0.000 0.835 122 D CB -0.511 40.302 40.800 0.023 0.000 0.966 122 D HN 0.055 nan 8.370 nan 0.000 0.476 123 V N 0.671 120.619 119.914 0.056 0.000 2.453 123 V HA -0.158 3.961 4.120 -0.001 0.000 0.247 123 V C 2.523 178.655 176.094 0.064 0.000 1.048 123 V CA 1.053 63.385 62.300 0.053 0.000 1.049 123 V CB -0.549 31.299 31.823 0.043 0.000 0.672 123 V HN 0.140 nan 8.190 nan 0.000 0.457 124 L N 0.622 121.879 121.223 0.056 0.000 2.046 124 L HA -0.164 4.176 4.340 -0.001 0.000 0.208 124 L C 2.382 179.339 176.870 0.145 0.000 1.077 124 L CA 2.138 56.983 54.840 0.008 0.000 0.747 124 L CB -0.850 41.078 42.059 -0.220 0.000 0.896 124 L HN 0.267 nan 8.230 nan 0.000 0.432 125 K N -0.459 120.107 120.400 0.276 0.000 2.026 125 K HA -0.266 4.054 4.320 -0.001 0.000 0.208 125 K C 2.159 178.831 176.600 0.119 0.000 1.048 125 K CA 1.846 58.221 56.287 0.147 0.000 0.929 125 K CB -0.227 32.170 32.500 -0.172 0.000 0.713 125 K HN 0.554 nan 8.250 nan 0.000 0.439 126 E N -0.167 120.086 120.200 0.088 0.000 2.077 126 E HA -0.202 4.148 4.350 -0.001 0.000 0.193 126 E C 1.746 178.407 176.600 0.103 0.000 0.989 126 E CA 1.067 57.522 56.400 0.093 0.000 0.800 126 E CB -0.108 29.629 29.700 0.063 0.000 0.746 126 E HN 0.436 nan 8.360 nan 0.000 0.452 127 A N 0.449 123.312 122.820 0.071 0.000 1.898 127 A HA -0.115 4.204 4.320 -0.001 0.000 0.216 127 A C 2.395 179.984 177.584 0.008 0.000 1.181 127 A CA 1.329 53.345 52.037 -0.036 0.000 0.620 127 A CB -0.610 18.350 19.000 -0.067 0.000 0.819 127 A HN 0.224 nan 8.150 nan 0.000 0.442 128 V N -0.183 119.840 119.914 0.181 0.000 2.343 128 V HA -0.229 3.891 4.120 -0.001 0.000 0.247 128 V C 3.027 179.453 176.094 0.553 0.000 1.051 128 V CA 1.925 64.445 62.300 0.366 0.000 1.036 128 V CB -1.089 31.073 31.823 0.565 0.000 0.654 128 V HN 0.614 nan 8.190 nan 0.000 0.451 129 A N 0.230 123.329 122.820 0.466 0.000 1.898 129 A HA -0.156 4.163 4.320 -0.001 0.000 0.216 129 A C 1.984 179.738 177.584 0.283 0.000 1.181 129 A CA 1.909 54.158 52.037 0.354 0.000 0.620 129 A CB -0.407 18.785 19.000 0.320 0.000 0.819 129 A HN 0.596 nan 8.150 nan 0.000 0.442 130 N N -1.153 117.674 118.700 0.212 0.000 2.368 130 N HA 0.046 4.785 4.740 -0.001 0.000 0.178 130 N C 1.259 176.835 175.510 0.110 0.000 1.076 130 N CA 0.639 53.779 53.050 0.149 0.000 0.889 130 N CB 0.210 38.746 38.487 0.082 0.000 1.040 130 N HN 0.334 nan 8.380 nan 0.000 0.463 131 K N -0.174 120.222 120.400 -0.007 0.000 2.286 131 K HA 0.370 4.689 4.320 -0.001 0.000 0.203 131 K C 1.128 177.540 176.600 -0.314 0.000 1.078 131 K CA 0.575 56.730 56.287 -0.220 0.000 0.957 131 K CB 0.771 32.851 32.500 -0.700 0.000 1.018 131 K HN 0.177 nan 8.250 nan 0.000 0.484 132 G N 1.082 109.630 108.800 -0.420 0.000 2.362 132 G HA2 0.043 4.002 3.960 -0.001 0.000 0.288 132 G HA3 0.043 4.002 3.960 -0.001 0.000 0.288 132 G C -3.148 171.263 174.900 -0.814 0.000 1.305 132 G CA -1.126 43.288 45.100 -1.143 0.000 0.910 132 G HN -0.225 nan 8.290 nan 0.000 0.518 133 P HA 0.389 nan 4.420 nan 0.000 0.266 133 P C -0.268 176.938 177.300 -0.158 0.000 1.195 133 P CA -0.108 62.783 63.100 -0.348 0.000 0.768 133 P CB 1.063 32.615 31.700 -0.246 0.000 0.838 134 V N 3.242 123.135 119.914 -0.034 0.000 2.495 134 V HA 0.234 4.353 4.120 -0.001 0.000 0.298 134 V C 0.274 176.407 176.094 0.065 0.000 1.031 134 V CA -0.433 61.893 62.300 0.044 0.000 0.871 134 V CB 1.835 33.673 31.823 0.025 0.000 0.988 134 V HN 0.438 nan 8.190 nan 0.000 0.432 135 S N 3.536 119.321 115.700 0.142 0.000 2.548 135 S HA 0.580 5.049 4.470 -0.001 0.000 0.277 135 S C -0.136 174.501 174.600 0.062 0.000 1.315 135 S CA -0.388 57.877 58.200 0.108 0.000 1.050 135 S CB 1.107 64.419 63.200 0.187 0.000 0.918 135 S HN 0.911 nan 8.310 nan 0.000 0.497 136 V N 0.435 120.348 119.914 -0.002 0.000 3.159 136 V HA 1.020 5.139 4.120 -0.001 0.000 0.308 136 V C -0.034 176.043 176.094 -0.028 0.000 1.190 136 V CA -1.003 61.287 62.300 -0.016 0.000 1.037 136 V CB 1.642 33.409 31.823 -0.092 0.000 1.060 136 V HN 0.829 nan 8.190 nan 0.000 0.437 137 G N 0.510 109.323 108.800 0.022 0.000 2.388 137 G HA2 0.779 4.738 3.960 -0.001 0.000 0.330 137 G HA3 0.779 4.738 3.960 -0.001 0.000 0.330 137 G C -0.647 174.254 174.900 0.002 0.000 1.142 137 G CA -0.251 44.858 45.100 0.015 0.000 0.908 137 G HN 1.919 nan 8.290 nan 0.000 0.473 138 V N -0.887 119.001 119.914 -0.043 0.000 3.130 138 V HA 0.698 4.818 4.120 -0.001 0.000 0.310 138 V C -1.166 174.876 176.094 -0.087 0.000 1.158 138 V CA -1.312 60.955 62.300 -0.056 0.000 1.029 138 V CB 2.235 34.013 31.823 -0.075 0.000 1.057 138 V HN 0.566 nan 8.190 nan 0.000 0.436 139 D N 2.078 122.435 120.400 -0.071 0.000 2.365 139 D HA 0.634 5.274 4.640 -0.001 0.000 0.237 139 D C 0.528 176.716 176.300 -0.188 0.000 1.190 139 D CA 0.363 54.326 54.000 -0.062 0.000 0.867 139 D CB 1.314 42.147 40.800 0.055 0.000 1.050 139 D HN 0.999 nan 8.370 nan 0.000 0.491 140 A N 4.735 127.309 122.820 -0.410 0.000 2.503 140 A HA 0.147 4.467 4.320 -0.001 0.000 0.263 140 A C 1.193 178.557 177.584 -0.366 0.000 1.258 140 A CA -0.372 51.137 52.037 -0.880 0.000 0.936 140 A CB 0.082 18.084 19.000 -1.663 0.000 1.070 140 A HN 0.497 nan 8.150 nan 0.000 0.522 141 R N 1.120 121.474 120.500 -0.244 0.000 4.464 141 R HA 0.181 4.520 4.340 -0.001 0.000 0.229 141 R C -1.064 174.962 176.300 -0.457 0.000 1.916 141 R CA 0.233 56.200 56.100 -0.222 0.000 1.601 141 R CB -0.519 29.622 30.300 -0.264 0.000 1.315 141 R HN 0.625 nan 8.270 nan 0.000 0.725 142 H N -2.060 117.189 119.070 0.297 0.000 2.865 142 H HA 0.171 4.726 4.556 -0.001 0.000 0.362 142 H C -1.935 173.688 175.328 0.491 0.000 1.114 142 H CA -1.937 54.303 56.048 0.321 0.000 1.208 142 H CB 2.133 32.064 29.762 0.282 0.000 1.727 142 H HN -0.136 nan 8.280 nan 0.000 0.534 143 P HA -0.249 nan 4.420 nan 0.000 0.216 143 P C 1.475 179.088 177.300 0.521 0.000 1.150 143 P CA 2.071 65.432 63.100 0.435 0.000 0.843 143 P CB 0.207 32.053 31.700 0.242 0.000 0.787 144 S N -1.717 114.289 115.700 0.510 0.000 2.400 144 S HA -0.216 4.253 4.470 -0.001 0.000 0.232 144 S C 1.887 176.875 174.600 0.646 0.000 1.025 144 S CA 0.917 59.447 58.200 0.549 0.000 0.993 144 S CB -1.744 61.783 63.200 0.545 0.000 0.808 144 S HN 0.078 nan 8.310 nan 0.000 0.478 145 F N 1.457 121.686 119.950 0.465 0.000 2.128 145 F HA 0.133 4.660 4.527 -0.001 0.000 0.295 145 F C 1.738 177.723 175.800 0.309 0.000 1.100 145 F CA 1.031 59.093 58.000 0.102 0.000 1.260 145 F CB -0.317 38.658 39.000 -0.042 0.000 1.009 145 F HN 0.148 nan 8.300 nan 0.000 0.476 146 F N 0.206 120.502 119.950 0.577 0.000 2.234 146 F HA -0.128 4.398 4.527 -0.001 0.000 0.299 146 F C 1.887 177.901 175.800 0.358 0.000 1.087 146 F CA 1.118 59.430 58.000 0.521 0.000 1.340 146 F CB -0.556 38.626 39.000 0.304 0.000 1.031 146 F HN -0.084 nan 8.300 nan 0.000 0.500 147 L N -1.671 119.824 121.223 0.453 0.000 2.567 147 L HA -0.008 4.332 4.340 -0.001 0.000 0.225 147 L C 0.304 177.271 176.870 0.161 0.000 1.119 147 L CA -0.317 54.685 54.840 0.270 0.000 0.871 147 L CB -0.704 41.498 42.059 0.238 0.000 1.036 147 L HN 0.054 nan 8.230 nan 0.000 0.459 148 Y N 1.360 121.662 120.300 0.003 0.000 2.810 148 Y HA -0.145 4.405 4.550 -0.001 0.000 0.332 148 Y C 1.301 177.046 175.900 -0.260 0.000 1.243 148 Y CA 0.581 58.596 58.100 -0.143 0.000 1.537 148 Y CB 0.367 38.595 38.460 -0.387 0.000 1.265 148 Y HN 0.005 nan 8.280 nan 0.000 0.572 149 R N 2.414 122.374 120.500 -0.901 0.000 2.320 149 R HA 0.205 4.544 4.340 -0.001 0.000 0.193 149 R C -0.389 175.344 176.300 -0.944 0.000 0.885 149 R CA 0.952 56.615 56.100 -0.728 0.000 1.085 149 R CB -0.021 30.071 30.300 -0.347 0.000 1.253 149 R HN 0.723 nan 8.270 nan 0.000 0.636 150 S N -1.824 113.245 115.700 -1.052 0.000 2.615 150 S HA 0.627 5.096 4.470 -0.001 0.000 0.268 150 S C 0.079 174.524 174.600 -0.259 0.000 1.146 150 S CA -0.079 57.766 58.200 -0.592 0.000 0.818 150 S CB 1.824 64.856 63.200 -0.279 0.000 1.111 150 S HN 0.558 nan 8.310 nan 0.000 0.465 151 G N -0.418 108.364 108.800 -0.031 0.000 2.632 151 G HA2 0.013 3.972 3.960 -0.001 0.000 0.224 151 G HA3 0.013 3.972 3.960 -0.001 0.000 0.224 151 G C -0.822 174.194 174.900 0.194 0.000 1.341 151 G CA -0.434 44.702 45.100 0.059 0.000 0.880 151 G HN 1.776 nan 8.290 nan 0.000 0.566 152 V N 1.032 121.045 119.914 0.164 0.000 2.385 152 V HA 0.428 4.548 4.120 -0.001 0.000 0.269 152 V C 0.264 176.541 176.094 0.306 0.000 1.043 152 V CA -0.252 62.172 62.300 0.206 0.000 0.906 152 V CB 0.947 32.874 31.823 0.174 0.000 0.995 152 V HN 0.815 nan 8.190 nan 0.000 0.467 153 Y N 6.532 126.957 120.300 0.208 0.000 2.436 153 Y HA 0.391 4.940 4.550 -0.001 0.000 0.336 153 Y C -0.738 175.323 175.900 0.269 0.000 1.049 153 Y CA -0.280 57.953 58.100 0.223 0.000 1.294 153 Y CB 0.338 38.804 38.460 0.010 0.000 1.179 153 Y HN 0.638 nan 8.280 nan 0.000 0.520 154 Y N 5.735 125.808 120.300 -0.379 0.000 2.354 154 Y HA 0.405 4.955 4.550 -0.001 0.000 0.330 154 Y C -1.621 174.023 175.900 -0.427 0.000 1.011 154 Y CA -1.004 56.828 58.100 -0.446 0.000 1.099 154 Y CB 1.225 39.475 38.460 -0.349 0.000 1.179 154 Y HN 0.648 nan 8.280 nan 0.000 0.442 155 E N 8.538 128.321 120.200 -0.694 0.000 2.186 155 E HA 0.478 4.828 4.350 -0.001 0.000 0.255 155 E C -2.511 173.820 176.600 -0.448 0.000 0.881 155 E CA -2.938 53.175 56.400 -0.479 0.000 0.752 155 E CB 1.772 31.245 29.700 -0.378 0.000 1.176 155 E HN 0.401 nan 8.360 nan 0.000 0.421 156 P HA -0.192 nan 4.420 nan 0.000 0.217 156 P C 0.741 177.960 177.300 -0.135 0.000 1.151 156 P CA 1.576 64.603 63.100 -0.121 0.000 0.849 156 P CB 0.231 31.953 31.700 0.036 0.000 0.787 157 S N -3.117 112.463 115.700 -0.200 0.000 2.634 157 S HA 0.066 4.536 4.470 -0.001 0.000 0.221 157 S C 0.744 175.094 174.600 -0.417 0.000 0.952 157 S CA -0.564 57.503 58.200 -0.222 0.000 0.930 157 S CB -1.424 61.685 63.200 -0.152 0.000 0.780 157 S HN 0.032 nan 8.310 nan 0.000 0.498 158 c N 3.163 121.499 118.600 -0.441 0.000 2.657 158 c HA 0.652 5.221 4.570 -0.001 0.000 0.404 158 c C 1.287 175.303 174.090 -0.123 0.000 1.291 158 c CA 0.258 56.367 56.329 -0.367 0.000 2.218 158 c CB 0.335 42.547 42.510 -0.496 0.000 2.687 158 c HN 0.790 nan 8.230 nan 0.000 0.634 159 T N 1.365 115.928 114.554 0.016 0.000 2.858 159 T HA 0.404 4.754 4.350 -0.001 0.000 0.285 159 T C -0.134 174.594 174.700 0.047 0.000 1.052 159 T CA -0.495 61.635 62.100 0.049 0.000 1.009 159 T CB 1.362 70.290 68.868 0.101 0.000 1.241 159 T HN 0.489 nan 8.240 nan 0.000 0.542 160 Q N 0.384 120.231 119.800 0.079 0.000 2.320 160 Q HA 0.337 4.676 4.340 -0.001 0.000 0.201 160 Q C -0.196 175.899 176.000 0.158 0.000 0.910 160 Q CA -0.015 55.853 55.803 0.109 0.000 0.946 160 Q CB 0.055 28.885 28.738 0.153 0.000 1.062 160 Q HN 0.463 nan 8.270 nan 0.000 0.503 161 N N 1.150 119.927 118.700 0.128 0.000 2.482 161 N HA 0.089 4.828 4.740 -0.001 0.000 0.242 161 N C -0.452 175.120 175.510 0.105 0.000 1.100 161 N CA -0.022 53.106 53.050 0.130 0.000 0.946 161 N CB 1.092 39.634 38.487 0.091 0.000 1.227 161 N HN 0.042 nan 8.380 nan 0.000 0.508 162 V N 0.824 120.823 119.914 0.143 0.000 2.834 162 V HA 0.448 4.567 4.120 -0.001 0.000 0.301 162 V C 0.631 176.749 176.094 0.040 0.000 1.066 162 V CA -0.485 61.869 62.300 0.090 0.000 1.052 162 V CB 1.313 33.227 31.823 0.152 0.000 1.021 162 V HN 0.698 nan 8.190 nan 0.000 0.480 163 N N -0.574 118.127 118.700 0.002 0.000 1.938 163 N HA 0.168 4.907 4.740 -0.001 0.000 0.225 163 N C -0.376 175.147 175.510 0.022 0.000 1.400 163 N CA -0.194 52.850 53.050 -0.010 0.000 0.772 163 N CB -0.144 38.331 38.487 -0.021 0.000 1.124 163 N HN 0.911 nan 8.380 nan 0.000 0.513 164 H N 0.227 119.212 119.070 -0.141 0.000 2.744 164 H HA 0.687 5.242 4.556 -0.001 0.000 0.339 164 H C -0.471 174.762 175.328 -0.158 0.000 1.004 164 H CA -0.739 55.202 56.048 -0.179 0.000 1.257 164 H CB 1.295 30.845 29.762 -0.353 0.000 1.552 164 H HN 0.242 nan 8.280 nan 0.000 0.522 165 G N 3.898 112.436 108.800 -0.437 0.000 2.355 165 G HA2 0.516 4.475 3.960 -0.001 0.000 0.276 165 G HA3 0.516 4.475 3.960 -0.001 0.000 0.276 165 G C -0.486 174.106 174.900 -0.513 0.000 1.198 165 G CA 0.200 45.096 45.100 -0.340 0.000 0.876 165 G HN 0.682 nan 8.290 nan 0.000 0.478 166 V N 0.518 120.234 119.914 -0.329 0.000 3.105 166 V HA 0.842 4.962 4.120 -0.001 0.000 0.311 166 V C -1.072 174.944 176.094 -0.130 0.000 1.287 166 V CA -1.384 60.749 62.300 -0.279 0.000 1.066 166 V CB 1.736 33.409 31.823 -0.250 0.000 1.105 166 V HN 0.671 nan 8.190 nan 0.000 0.462 167 L N 0.841 122.015 121.223 -0.081 0.000 2.372 167 L HA 0.736 5.075 4.340 -0.001 0.000 0.274 167 L C -0.682 176.223 176.870 0.058 0.000 0.988 167 L CA -0.325 54.511 54.840 -0.008 0.000 0.833 167 L CB 1.698 43.758 42.059 0.003 0.000 1.236 167 L HN 0.629 nan 8.230 nan 0.000 0.410 168 V N 6.090 126.043 119.914 0.065 0.000 2.427 168 V HA 0.145 4.264 4.120 -0.001 0.000 0.268 168 V C 0.908 177.130 176.094 0.213 0.000 1.046 168 V CA 0.198 62.590 62.300 0.154 0.000 0.970 168 V CB 1.120 32.987 31.823 0.073 0.000 1.001 168 V HN 0.677 nan 8.190 nan 0.000 0.476 169 V N 2.089 122.188 119.914 0.307 0.000 3.319 169 V HA 0.835 4.954 4.120 -0.001 0.000 0.317 169 V C 0.625 177.007 176.094 0.480 0.000 1.411 169 V CA 0.606 63.122 62.300 0.361 0.000 1.112 169 V CB -0.207 31.828 31.823 0.353 0.000 1.031 169 V HN 0.997 nan 8.190 nan 0.000 0.448 170 G N 0.011 109.083 108.800 0.453 0.000 2.317 170 G HA2 0.523 4.482 3.960 -0.001 0.000 0.293 170 G HA3 0.523 4.482 3.960 -0.001 0.000 0.293 170 G C -1.628 173.527 174.900 0.425 0.000 1.287 170 G CA -0.082 45.215 45.100 0.329 0.000 0.850 170 G HN 1.108 nan 8.290 nan 0.000 0.515 171 Y N -2.334 118.056 120.300 0.150 0.000 2.656 171 Y HA 0.891 5.440 4.550 -0.001 0.000 0.334 171 Y C 0.256 175.926 175.900 -0.384 0.000 1.179 171 Y CA -0.517 57.520 58.100 -0.105 0.000 1.050 171 Y CB 1.185 39.518 38.460 -0.213 0.000 1.308 171 Y HN 1.943 nan 8.280 nan 0.000 0.456 172 G N 0.601 108.978 108.800 -0.704 0.000 2.450 172 G HA2 0.469 4.429 3.960 -0.001 0.000 0.273 172 G HA3 0.469 4.429 3.960 -0.001 0.000 0.273 172 G C -2.320 172.007 174.900 -0.954 0.000 1.221 172 G CA -0.309 44.356 45.100 -0.726 0.000 0.900 172 G HN 1.262 nan 8.290 nan 0.000 0.483 173 D N -1.867 118.240 120.400 -0.488 0.000 2.837 173 D HA 0.503 5.143 4.640 -0.001 0.000 0.220 173 D C -1.382 175.045 176.300 0.213 0.000 1.236 173 D CA -0.669 53.260 54.000 -0.117 0.000 0.838 173 D CB 2.226 42.968 40.800 -0.096 0.000 1.647 173 D HN 0.550 nan 8.370 nan 0.000 0.486 174 L N 2.553 123.954 121.223 0.297 0.000 2.283 174 L HA 0.496 4.835 4.340 -0.001 0.000 0.281 174 L C -0.517 176.409 176.870 0.094 0.000 1.033 174 L CA -0.118 54.842 54.840 0.199 0.000 0.848 174 L CB -0.470 41.686 42.059 0.161 0.000 1.226 174 L HN 0.703 nan 8.230 nan 0.000 0.429 175 N N 4.317 123.052 118.700 0.058 0.000 2.688 175 N HA -0.198 4.541 4.740 -0.001 0.000 0.258 175 N C 1.045 176.564 175.510 0.015 0.000 1.016 175 N CA 0.843 53.908 53.050 0.026 0.000 0.747 175 N CB -0.927 37.572 38.487 0.019 0.000 0.895 175 N HN 1.143 nan 8.380 nan 0.000 0.543 176 G N -0.643 108.162 108.800 0.009 0.000 2.383 176 G HA2 -0.374 3.586 3.960 -0.001 0.000 0.229 176 G HA3 -0.374 3.586 3.960 -0.001 0.000 0.229 176 G C 0.017 174.910 174.900 -0.013 0.000 1.089 176 G CA 0.346 45.440 45.100 -0.011 0.000 0.640 176 G HN 0.379 nan 8.290 nan 0.000 0.510 177 K N 2.514 122.924 120.400 0.018 0.000 2.336 177 K HA 0.256 4.575 4.320 -0.001 0.000 0.290 177 K C 0.214 176.851 176.600 0.061 0.000 1.067 177 K CA 0.021 56.325 56.287 0.028 0.000 0.962 177 K CB 0.578 33.109 32.500 0.053 0.000 1.008 177 K HN 0.578 nan 8.250 nan 0.000 0.467 178 E N 2.689 122.870 120.200 -0.031 0.000 2.392 178 E HA 0.053 4.402 4.350 -0.001 0.000 0.264 178 E C -0.511 176.050 176.600 -0.065 0.000 1.024 178 E CA 0.125 56.441 56.400 -0.140 0.000 0.903 178 E CB 0.389 29.958 29.700 -0.219 0.000 0.963 178 E HN 0.406 nan 8.360 nan 0.000 0.432 179 Y N -0.870 119.348 120.300 -0.137 0.000 2.625 179 Y HA 0.556 5.105 4.550 -0.001 0.000 0.338 179 Y C -1.647 174.173 175.900 -0.133 0.000 1.123 179 Y CA -1.759 56.295 58.100 -0.078 0.000 1.046 179 Y CB 0.733 39.232 38.460 0.065 0.000 1.299 179 Y HN 0.438 nan 8.280 nan 0.000 0.464 180 W N 2.713 124.268 121.300 0.425 0.000 2.478 180 W HA 0.598 5.258 4.660 -0.001 0.000 0.318 180 W C -1.049 175.746 176.519 0.460 0.000 1.062 180 W CA -0.875 56.684 57.345 0.357 0.000 1.210 180 W CB 1.952 31.560 29.460 0.247 0.000 1.325 180 W HN 0.526 nan 8.180 nan 0.000 0.496 181 L N 5.306 126.938 121.223 0.680 0.000 2.261 181 L HA 0.523 4.862 4.340 -0.001 0.000 0.289 181 L C -0.728 176.401 176.870 0.431 0.000 1.059 181 L CA -0.334 54.809 54.840 0.505 0.000 0.816 181 L CB 0.329 42.645 42.059 0.429 0.000 1.191 181 L HN 0.177 nan 8.230 nan 0.000 0.431 182 V N 5.632 125.766 119.914 0.367 0.000 2.417 182 V HA 0.386 4.505 4.120 -0.001 0.000 0.291 182 V C 0.043 176.261 176.094 0.207 0.000 1.024 182 V CA -0.887 61.569 62.300 0.260 0.000 0.861 182 V CB 1.515 33.438 31.823 0.167 0.000 0.985 182 V HN 0.687 nan 8.190 nan 0.000 0.436 183 K N 4.043 124.492 120.400 0.081 0.000 2.276 183 K HA 0.317 4.637 4.320 -0.001 0.000 0.285 183 K C -0.252 176.183 176.600 -0.276 0.000 1.062 183 K CA -0.327 55.791 56.287 -0.281 0.000 0.918 183 K CB 0.628 33.036 32.500 -0.153 0.000 1.055 183 K HN 0.718 nan 8.250 nan 0.000 0.477 184 N N 0.765 119.246 118.700 -0.365 0.000 2.530 184 N HA 0.210 4.949 4.740 -0.001 0.000 0.283 184 N C -0.706 174.552 175.510 -0.419 0.000 1.238 184 N CA -0.546 52.243 53.050 -0.434 0.000 0.971 184 N CB 1.458 39.557 38.487 -0.646 0.000 1.195 184 N HN 0.497 nan 8.380 nan 0.000 0.583 185 S N -0.469 114.948 115.700 -0.473 0.000 2.668 185 S HA 0.271 4.741 4.470 -0.001 0.000 0.244 185 S C -0.588 173.871 174.600 -0.235 0.000 1.140 185 S CA -0.651 57.274 58.200 -0.458 0.000 1.134 185 S CB -0.556 62.270 63.200 -0.624 0.000 0.954 185 S HN 0.523 nan 8.310 nan 0.000 0.490 186 W N 2.389 123.471 121.300 -0.362 0.000 3.015 186 W HA 0.619 5.279 4.660 -0.001 0.000 0.429 186 W C 1.116 177.629 176.519 -0.011 0.000 0.976 186 W CA -0.520 56.649 57.345 -0.292 0.000 2.086 186 W CB -0.325 28.901 29.460 -0.390 0.000 1.125 186 W HN 0.758 nan 8.180 nan 0.000 0.721 187 G N 0.839 109.757 108.800 0.196 0.000 2.781 187 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.683 187 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.683 187 G C 0.697 175.653 174.900 0.093 0.000 1.390 187 G CA -0.199 45.003 45.100 0.169 0.000 0.850 187 G HN 0.558 nan 8.290 nan 0.000 0.557 188 H N 0.177 119.333 119.070 0.144 0.000 2.556 188 H HA 0.107 4.662 4.556 -0.001 0.000 0.268 188 H C 1.526 176.935 175.328 0.135 0.000 0.996 188 H CA 0.832 56.957 56.048 0.128 0.000 1.157 188 H CB 0.167 29.981 29.762 0.087 0.000 1.355 188 H HN 0.352 nan 8.280 nan 0.000 0.597 189 N N 0.781 119.572 118.700 0.153 0.000 2.392 189 N HA -0.028 4.712 4.740 -0.001 0.000 0.177 189 N C 0.136 175.761 175.510 0.191 0.000 1.066 189 N CA -0.097 53.057 53.050 0.173 0.000 0.895 189 N CB -0.005 38.546 38.487 0.107 0.000 0.988 189 N HN 0.245 nan 8.380 nan 0.000 0.457 190 F N 1.946 121.977 119.950 0.134 0.000 2.495 190 F HA 0.381 4.908 4.527 -0.001 0.000 0.365 190 F C 1.524 177.405 175.800 0.134 0.000 1.090 190 F CA 0.077 58.173 58.000 0.160 0.000 1.235 190 F CB 0.262 39.399 39.000 0.229 0.000 1.119 190 F HN 0.258 nan 8.300 nan 0.000 0.562 191 G N 5.297 113.545 108.800 -0.920 0.000 2.684 191 G HA2 -0.362 3.597 3.960 -0.001 0.000 0.332 191 G HA3 -0.362 3.597 3.960 -0.001 0.000 0.332 191 G C 0.027 174.786 174.900 -0.235 0.000 1.306 191 G CA 0.629 45.328 45.100 -0.669 0.000 1.002 191 G HN 0.809 nan 8.290 nan 0.000 0.545 192 E N 2.267 122.458 120.200 -0.015 0.000 1.979 192 E HA 0.377 4.726 4.350 -0.001 0.000 0.285 192 E C 0.038 176.748 176.600 0.182 0.000 1.188 192 E CA 0.306 56.743 56.400 0.061 0.000 1.214 192 E CB -0.330 29.430 29.700 0.100 0.000 1.210 192 E HN 0.526 nan 8.360 nan 0.000 0.477 193 E N 0.474 120.759 120.200 0.142 0.000 2.297 193 E HA -0.296 4.053 4.350 -0.001 0.000 0.228 193 E C 0.763 177.554 176.600 0.318 0.000 1.213 193 E CA 0.283 56.816 56.400 0.221 0.000 0.712 193 E CB -1.327 28.482 29.700 0.182 0.000 1.202 193 E HN 0.930 nan 8.360 nan 0.000 0.376 194 G N -1.608 107.357 108.800 0.275 0.000 2.213 194 G HA2 -0.324 3.635 3.960 -0.001 0.000 0.226 194 G HA3 -0.324 3.635 3.960 -0.001 0.000 0.226 194 G C -0.186 174.723 174.900 0.015 0.000 0.992 194 G CA 0.195 45.406 45.100 0.185 0.000 0.632 194 G HN 0.283 nan 8.290 nan 0.000 0.511 195 Y N -0.273 120.154 120.300 0.211 0.000 2.528 195 Y HA 0.808 5.358 4.550 -0.001 0.000 0.335 195 Y C 0.398 176.386 175.900 0.147 0.000 1.093 195 Y CA -0.922 57.279 58.100 0.169 0.000 1.134 195 Y CB 1.783 40.310 38.460 0.112 0.000 1.253 195 Y HN 0.287 nan 8.280 nan 0.000 0.478 196 I N 1.549 122.240 120.570 0.202 0.000 2.607 196 I HA 0.485 4.654 4.170 -0.001 0.000 0.290 196 I C -1.324 174.761 176.117 -0.053 0.000 1.129 196 I CA -0.810 60.392 61.300 -0.164 0.000 1.042 196 I CB 1.319 38.970 38.000 -0.581 0.000 1.242 196 I HN 0.590 nan 8.210 nan 0.000 0.421 197 R N 7.859 128.319 120.500 -0.067 0.000 2.207 197 R HA 0.562 4.901 4.340 -0.001 0.000 0.334 197 R C -1.017 175.365 176.300 0.137 0.000 1.013 197 R CA -0.465 55.648 56.100 0.022 0.000 0.858 197 R CB 1.363 31.468 30.300 -0.325 0.000 1.094 197 R HN 0.598 nan 8.270 nan 0.000 0.457 198 M N 1.991 121.785 119.600 0.322 0.000 2.336 198 M HA 0.340 4.819 4.480 -0.001 0.000 0.342 198 M C 0.227 176.817 176.300 0.483 0.000 1.128 198 M CA -0.752 54.812 55.300 0.440 0.000 1.016 198 M CB 2.043 34.924 32.600 0.469 0.000 1.665 198 M HN 0.605 nan 8.290 nan 0.000 0.445 199 A N 3.266 126.341 122.820 0.425 0.000 2.580 199 A HA 0.085 4.404 4.320 -0.001 0.000 0.244 199 A C 0.013 177.779 177.584 0.305 0.000 1.045 199 A CA 0.573 52.777 52.037 0.278 0.000 0.761 199 A CB -0.051 19.028 19.000 0.131 0.000 0.962 199 A HN 0.908 nan 8.150 nan 0.000 0.512 200 R N 2.564 123.100 120.500 0.059 0.000 2.664 200 R HA 0.388 4.728 4.340 -0.001 0.000 0.286 200 R C -0.198 176.063 176.300 -0.065 0.000 0.967 200 R CA -0.524 55.477 56.100 -0.165 0.000 0.933 200 R CB 0.513 30.265 30.300 -0.913 0.000 1.146 200 R HN 0.813 nan 8.270 nan 0.000 0.468 201 N N 1.733 120.455 118.700 0.036 0.000 2.735 201 N HA -0.170 4.570 4.740 -0.001 0.000 0.248 201 N C -1.191 174.351 175.510 0.053 0.000 1.083 201 N CA 1.009 54.075 53.050 0.027 0.000 0.703 201 N CB -0.644 37.802 38.487 -0.067 0.000 1.005 201 N HN 0.494 nan 8.380 nan 0.000 0.550 202 K N 0.217 120.693 120.400 0.128 0.000 3.205 202 K HA 0.435 4.755 4.320 -0.001 0.000 0.202 202 K C 0.668 177.392 176.600 0.207 0.000 1.160 202 K CA 0.425 56.801 56.287 0.148 0.000 0.995 202 K CB 0.041 32.647 32.500 0.176 0.000 1.041 202 K HN 0.319 nan 8.250 nan 0.000 0.507 203 G N 2.203 111.093 108.800 0.150 0.000 2.323 203 G HA2 -0.351 3.608 3.960 -0.001 0.000 0.292 203 G HA3 -0.351 3.608 3.960 -0.001 0.000 0.292 203 G C 0.048 175.037 174.900 0.147 0.000 1.040 203 G CA 0.367 45.549 45.100 0.138 0.000 0.942 203 G HN 0.621 nan 8.290 nan 0.000 0.506 204 N N -0.699 118.093 118.700 0.154 0.000 2.727 204 N HA -0.233 4.506 4.740 -0.001 0.000 0.251 204 N C 0.196 175.795 175.510 0.148 0.000 1.040 204 N CA 1.398 54.517 53.050 0.114 0.000 0.712 204 N CB -1.882 36.602 38.487 -0.005 0.000 0.912 204 N HN 0.968 nan 8.380 nan 0.000 0.545 205 H N 0.422 119.575 119.070 0.138 0.000 3.125 205 H HA 0.040 4.596 4.556 -0.001 0.000 0.310 205 H C 0.980 176.375 175.328 0.112 0.000 0.980 205 H CA 1.664 57.784 56.048 0.120 0.000 1.422 205 H CB 0.178 30.047 29.762 0.179 0.000 1.432 205 H HN 0.625 nan 8.280 nan 0.000 0.577 206 c N 3.003 121.380 118.600 -0.371 0.000 4.326 206 c HA -0.209 4.361 4.570 -0.001 0.000 0.284 206 c C 1.601 175.657 174.090 -0.056 0.000 1.419 206 c CA 0.999 57.199 56.329 -0.216 0.000 1.920 206 c CB -2.324 40.088 42.510 -0.163 0.000 1.306 206 c HN 1.276 nan 8.230 nan 0.000 0.786 207 G N -0.405 108.375 108.800 -0.034 0.000 2.198 207 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.260 207 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.260 207 G C 0.547 175.400 174.900 -0.079 0.000 1.025 207 G CA 0.550 45.624 45.100 -0.044 0.000 0.769 207 G HN 1.027 nan 8.290 nan 0.000 0.507 208 I N -0.195 120.339 120.570 -0.060 0.000 2.264 208 I HA 0.047 4.216 4.170 -0.001 0.000 0.248 208 I C 2.409 178.376 176.117 -0.249 0.000 1.111 208 I CA 2.374 63.597 61.300 -0.128 0.000 1.382 208 I CB 0.057 37.992 38.000 -0.108 0.000 1.060 208 I HN 0.447 nan 8.210 nan 0.000 0.418 209 A N -1.230 121.432 122.820 -0.264 0.000 2.460 209 A HA 0.207 4.526 4.320 -0.001 0.000 0.258 209 A C 1.989 179.293 177.584 -0.465 0.000 1.300 209 A CA 0.298 52.141 52.037 -0.323 0.000 0.913 209 A CB -0.275 18.578 19.000 -0.244 0.000 1.031 209 A HN 0.364 nan 8.150 nan 0.000 0.512 210 S N -0.281 115.100 115.700 -0.532 0.000 2.345 210 S HA 0.041 4.510 4.470 -0.001 0.000 0.220 210 S C 0.079 174.131 174.600 -0.913 0.000 1.031 210 S CA 1.118 58.705 58.200 -1.022 0.000 0.996 210 S CB -0.252 62.589 63.200 -0.598 0.000 0.882 210 S HN 0.575 nan 8.310 nan 0.000 0.445 211 F N 1.686 121.593 119.950 -0.072 0.000 2.622 211 F HA 0.411 4.937 4.527 -0.001 0.000 0.338 211 F C -2.928 172.874 175.800 0.003 0.000 1.334 211 F CA -2.124 55.886 58.000 0.017 0.000 1.179 211 F CB 1.114 40.153 39.000 0.065 0.000 1.471 211 F HN -0.025 nan 8.300 nan 0.000 0.576 212 P HA 0.470 nan 4.420 nan 0.000 0.286 212 P C -0.592 176.809 177.300 0.167 0.000 1.261 212 P CA -0.449 62.701 63.100 0.084 0.000 0.821 212 P CB 1.909 33.603 31.700 -0.010 0.000 1.013 213 S N 1.268 117.099 115.700 0.217 0.000 2.570 213 S HA 0.831 5.301 4.470 -0.001 0.000 0.270 213 S C -1.564 173.239 174.600 0.338 0.000 1.149 213 S CA -0.770 57.594 58.200 0.274 0.000 0.837 213 S CB 1.245 64.648 63.200 0.339 0.000 1.124 213 S HN 0.545 nan 8.310 nan 0.000 0.465 214 Y N -1.345 119.014 120.300 0.099 0.000 2.544 214 Y HA 0.893 5.442 4.550 -0.001 0.000 0.342 214 Y C -3.463 172.225 175.900 -0.353 0.000 1.062 214 Y CA -2.309 55.718 58.100 -0.122 0.000 1.023 214 Y CB 1.412 39.816 38.460 -0.092 0.000 1.308 214 Y HN 0.604 nan 8.280 nan 0.000 0.457 215 P HA 0.513 nan 4.420 nan 0.000 0.285 215 P C -1.351 175.828 177.300 -0.202 0.000 1.285 215 P CA -0.380 62.343 63.100 -0.628 0.000 0.854 215 P CB 2.603 33.686 31.700 -1.028 0.000 1.180 216 E N -0.387 119.722 120.200 -0.152 0.000 2.408 216 E HA 0.568 4.917 4.350 -0.001 0.000 0.275 216 E C -0.572 175.999 176.600 -0.049 0.000 0.935 216 E CA -0.722 55.648 56.400 -0.049 0.000 0.775 216 E CB 2.024 31.719 29.700 -0.008 0.000 1.277 216 E HN 0.338 nan 8.360 nan 0.000 0.455 217 I N 0.000 120.556 120.570 -0.023 0.000 2.984 217 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 217 I CA 0.000 61.292 61.300 -0.013 0.000 1.566 217 I CB 0.000 37.996 38.000 -0.006 0.000 1.214 217 I HN 0.000 nan 8.210 nan 0.000 0.494