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 1zr2_1_A DATA FIRST_RESID 1 DATA SEQUENCE MALFGYARVS TSQQSLDIQV RALKDAGVKA NRIFTDKASG SSSDRKGLDL DATA SEQUENCE LRMKVKEGDV ILVKKLDRLG RDTADMIQLI KEFDAQGVSI RFIDDGISTD DATA SEQUENCE SYIGKMVVTI LSAVAQAERQ RILQRTNEGR QEAMAKGVVF GRKRKIDRDA DATA SEQUENCE VLNMWQQGLG ASHISKTMNI ARSTVYKVIN ESN 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.350 176.300 0.084 0.000 1.140 1 M CA 0.000 55.331 55.300 0.051 0.000 0.988 1 M CB 0.000 32.631 32.600 0.052 0.000 1.302 2 A N 2.060 124.946 122.820 0.109 0.000 2.219 2 A HA 0.054 4.374 4.320 -0.000 0.000 0.315 2 A C -1.112 176.613 177.584 0.235 0.000 0.856 2 A CA 0.611 52.751 52.037 0.172 0.000 1.357 2 A CB -0.566 18.651 19.000 0.361 0.000 0.666 2 A HN 0.899 nan 8.150 nan 0.000 0.278 3 L N 4.212 125.493 121.223 0.096 0.000 2.388 3 L HA 0.660 5.000 4.340 -0.000 0.000 0.267 3 L C -0.870 176.045 176.870 0.075 0.000 0.995 3 L CA 0.061 54.977 54.840 0.127 0.000 0.864 3 L CB 0.672 42.756 42.059 0.041 0.000 1.216 3 L HN 0.558 nan 8.230 nan 0.000 0.430 4 F N 2.057 122.055 119.950 0.080 0.000 2.421 4 F HA 0.698 5.225 4.527 -0.000 0.000 0.337 4 F C 1.107 176.988 175.800 0.134 0.000 1.105 4 F CA -0.691 57.403 58.000 0.157 0.000 1.049 4 F CB 1.911 41.024 39.000 0.189 0.000 1.139 4 F HN 0.491 nan 8.300 nan 0.000 0.479 5 G N 2.557 111.558 108.800 0.336 0.000 2.417 5 G HA2 0.385 4.345 3.960 -0.000 0.000 0.320 5 G HA3 0.385 4.345 3.960 -0.000 0.000 0.320 5 G C -2.163 172.948 174.900 0.352 0.000 1.204 5 G CA -0.436 44.816 45.100 0.253 0.000 0.923 5 G HN 0.594 nan 8.290 nan 0.000 0.466 6 Y N 2.062 122.452 120.300 0.150 0.000 2.387 6 Y HA 0.680 5.230 4.550 -0.000 0.000 0.330 6 Y C 0.136 176.102 175.900 0.110 0.000 1.133 6 Y CA -0.418 57.770 58.100 0.147 0.000 1.152 6 Y CB 1.813 40.306 38.460 0.054 0.000 1.215 6 Y HN 0.776 nan 8.280 nan 0.000 0.466 7 A N 5.801 128.414 122.820 -0.345 0.000 2.532 7 A HA 0.921 5.241 4.320 -0.000 0.000 0.290 7 A C -1.437 175.965 177.584 -0.303 0.000 1.143 7 A CA -0.964 50.983 52.037 -0.149 0.000 0.728 7 A CB 2.098 21.050 19.000 -0.080 0.000 1.317 7 A HN 0.846 nan 8.150 nan 0.000 0.414 8 R N -0.964 119.514 120.500 -0.036 0.000 2.712 8 R HA 0.648 4.988 4.340 -0.000 0.000 0.272 8 R C -1.954 174.370 176.300 0.040 0.000 1.032 8 R CA -0.342 55.772 56.100 0.023 0.000 0.874 8 R CB 2.009 32.436 30.300 0.211 0.000 1.256 8 R HN 1.343 nan 8.270 nan 0.000 0.468 9 V N -0.650 119.288 119.914 0.040 0.000 3.159 9 V HA 0.714 4.834 4.120 -0.000 0.000 0.308 9 V C -0.230 175.889 176.094 0.041 0.000 1.190 9 V CA 0.003 62.324 62.300 0.036 0.000 1.037 9 V CB 2.046 33.881 31.823 0.020 0.000 1.060 9 V HN 1.006 nan 8.190 nan 0.000 0.437 10 S N -1.889 113.832 115.700 0.035 0.000 2.551 10 S HA 0.010 4.480 4.470 -0.000 0.000 0.276 10 S C 1.000 175.616 174.600 0.027 0.000 1.051 10 S CA 0.550 58.770 58.200 0.034 0.000 1.377 10 S CB 0.081 63.304 63.200 0.038 0.000 1.208 10 S HN 0.943 nan 8.310 nan 0.000 0.656 11 T N 2.076 116.645 114.554 0.024 0.000 3.163 11 T HA 0.222 4.572 4.350 -0.000 0.000 0.260 11 T C 0.757 175.468 174.700 0.018 0.000 1.156 11 T CA 0.825 62.937 62.100 0.020 0.000 1.072 11 T CB -0.391 68.488 68.868 0.018 0.000 0.937 11 T HN 0.638 nan 8.240 nan 0.000 0.528 12 S N 0.662 116.374 115.700 0.019 0.000 3.614 12 S HA -0.195 4.275 4.470 -0.000 0.000 0.360 12 S C -0.004 174.603 174.600 0.013 0.000 1.023 12 S CA 0.658 58.868 58.200 0.016 0.000 1.114 12 S CB -1.223 61.987 63.200 0.017 0.000 0.907 12 S HN 0.796 nan 8.310 nan 0.000 0.470 13 Q N -0.440 119.366 119.800 0.012 0.000 2.882 13 Q HA 0.454 4.794 4.340 -0.000 0.000 0.315 13 Q C 0.253 176.257 176.000 0.007 0.000 1.004 13 Q CA -0.858 54.951 55.803 0.009 0.000 0.777 13 Q CB 0.444 29.187 28.738 0.009 0.000 1.506 13 Q HN 0.377 nan 8.270 nan 0.000 0.489 14 Q N -0.117 119.686 119.800 0.005 0.000 2.265 14 Q HA 0.102 4.442 4.340 -0.000 0.000 0.217 14 Q C 0.021 176.023 176.000 0.003 0.000 0.916 14 Q CA 0.348 56.152 55.803 0.002 0.000 0.948 14 Q CB 0.021 28.759 28.738 0.000 0.000 1.020 14 Q HN 0.541 nan 8.270 nan 0.000 0.462 15 S N 0.875 116.578 115.700 0.006 0.000 2.462 15 S HA -0.145 4.325 4.470 -0.000 0.000 0.243 15 S C 1.593 176.197 174.600 0.008 0.000 1.003 15 S CA 0.878 59.083 58.200 0.009 0.000 0.970 15 S CB -0.244 62.964 63.200 0.013 0.000 0.762 15 S HN 0.404 nan 8.310 nan 0.000 0.510 16 L N 2.557 123.783 121.223 0.004 0.000 2.079 16 L HA -0.148 4.192 4.340 -0.000 0.000 0.210 16 L C 1.455 178.323 176.870 -0.003 0.000 1.081 16 L CA 1.822 56.660 54.840 -0.002 0.000 0.752 16 L CB -0.733 41.320 42.059 -0.009 0.000 0.896 16 L HN 0.087 nan 8.230 nan 0.000 0.433 17 D N -0.199 120.200 120.400 -0.003 0.000 2.123 17 D HA -0.213 4.427 4.640 -0.000 0.000 0.196 17 D C 2.299 178.600 176.300 0.001 0.000 0.992 17 D CA 1.975 55.973 54.000 -0.003 0.000 0.833 17 D CB -0.226 40.572 40.800 -0.004 0.000 0.954 17 D HN 0.460 nan 8.370 nan 0.000 0.455 18 I N 0.826 121.399 120.570 0.005 0.000 2.226 18 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 18 I C 2.620 178.745 176.117 0.013 0.000 1.100 18 I CA 1.059 62.364 61.300 0.009 0.000 1.374 18 I CB -0.241 37.766 38.000 0.012 0.000 1.057 18 I HN -0.032 nan 8.210 nan 0.000 0.413 19 Q N 0.044 119.853 119.800 0.016 0.000 1.993 19 Q HA -0.225 4.115 4.340 -0.000 0.000 0.202 19 Q C 2.520 178.532 176.000 0.020 0.000 0.984 19 Q CA 2.042 57.859 55.803 0.024 0.000 0.837 19 Q CB -0.396 28.358 28.738 0.027 0.000 0.902 19 Q HN 0.449 nan 8.270 nan 0.000 0.423 20 V N 0.910 120.829 119.914 0.007 0.000 2.407 20 V HA -0.252 3.868 4.120 -0.000 0.000 0.248 20 V C 1.976 178.072 176.094 0.003 0.000 1.055 20 V CA 1.687 63.988 62.300 0.002 0.000 1.049 20 V CB -0.281 31.534 31.823 -0.013 0.000 0.662 20 V HN 0.294 nan 8.190 nan 0.000 0.455 21 R N -0.300 120.202 120.500 0.003 0.000 2.235 21 R HA 0.056 4.396 4.340 -0.000 0.000 0.213 21 R C 2.188 178.492 176.300 0.007 0.000 1.059 21 R CA 1.069 57.170 56.100 0.002 0.000 0.997 21 R CB -0.347 29.953 30.300 0.001 0.000 0.884 21 R HN 0.630 nan 8.270 nan 0.000 0.462 22 A N 0.645 123.473 122.820 0.014 0.000 1.975 22 A HA 0.025 4.345 4.320 -0.000 0.000 0.215 22 A C 1.952 179.549 177.584 0.021 0.000 1.170 22 A CA 0.478 52.526 52.037 0.019 0.000 0.656 22 A CB -0.082 18.935 19.000 0.027 0.000 0.821 22 A HN 0.106 nan 8.150 nan 0.000 0.449 23 L N -0.265 120.973 121.223 0.024 0.000 1.961 23 L HA -0.167 4.173 4.340 -0.000 0.000 0.209 23 L C 2.442 179.319 176.870 0.013 0.000 1.075 23 L CA 1.624 56.480 54.840 0.026 0.000 0.749 23 L CB -0.680 41.401 42.059 0.037 0.000 0.890 23 L HN 0.273 nan 8.230 nan 0.000 0.433 24 K N -0.090 120.312 120.400 0.004 0.000 2.144 24 K HA -0.275 4.045 4.320 -0.000 0.000 0.209 24 K C 1.713 178.310 176.600 -0.004 0.000 1.047 24 K CA 1.930 58.213 56.287 -0.007 0.000 0.927 24 K CB -0.383 32.109 32.500 -0.013 0.000 0.716 24 K HN 0.294 nan 8.250 nan 0.000 0.454 25 D N 0.539 120.940 120.400 0.001 0.000 2.084 25 D HA -0.086 4.554 4.640 -0.000 0.000 0.194 25 D C 1.159 177.461 176.300 0.003 0.000 0.990 25 D CA 1.250 55.251 54.000 0.002 0.000 0.826 25 D CB -0.061 40.742 40.800 0.006 0.000 0.971 25 D HN 0.223 nan 8.370 nan 0.000 0.453 26 A N -0.828 121.996 122.820 0.007 0.000 2.346 26 A HA 0.490 4.810 4.320 -0.000 0.000 0.242 26 A C 1.126 178.713 177.584 0.004 0.000 1.323 26 A CA 0.671 52.712 52.037 0.008 0.000 0.940 26 A CB -0.725 18.282 19.000 0.013 0.000 0.943 26 A HN 0.302 nan 8.150 nan 0.000 0.501 27 G N -0.924 107.875 108.800 -0.001 0.000 2.255 27 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.239 27 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.239 27 G C -0.124 174.769 174.900 -0.011 0.000 1.083 27 G CA 0.001 45.097 45.100 -0.006 0.000 0.826 27 G HN 0.865 nan 8.290 nan 0.000 0.493 28 V N -1.045 118.861 119.914 -0.013 0.000 3.093 28 V HA 0.810 4.930 4.120 -0.000 0.000 0.320 28 V C 0.440 176.507 176.094 -0.044 0.000 1.093 28 V CA -1.057 61.229 62.300 -0.024 0.000 1.016 28 V CB 2.005 33.827 31.823 -0.002 0.000 1.096 28 V HN 0.288 nan 8.190 nan 0.000 0.452 29 K N 0.639 120.994 120.400 -0.075 0.000 2.182 29 K HA 0.701 5.021 4.320 -0.000 0.000 0.262 29 K C 0.810 177.353 176.600 -0.095 0.000 0.957 29 K CA 0.124 56.359 56.287 -0.086 0.000 0.842 29 K CB 1.511 33.945 32.500 -0.110 0.000 1.099 29 K HN 0.703 nan 8.250 nan 0.000 0.438 30 A N 3.080 125.851 122.820 -0.082 0.000 1.948 30 A HA -0.199 4.121 4.320 -0.000 0.000 0.220 30 A C 0.929 178.434 177.584 -0.132 0.000 1.177 30 A CA 1.934 53.917 52.037 -0.090 0.000 0.636 30 A CB -0.693 18.264 19.000 -0.072 0.000 0.815 30 A HN 0.861 nan 8.150 nan 0.000 0.449 31 N N -1.593 117.025 118.700 -0.136 0.000 2.441 31 N HA 0.107 4.847 4.740 -0.000 0.000 0.225 31 N C 0.552 175.928 175.510 -0.223 0.000 1.208 31 N CA 0.402 53.353 53.050 -0.165 0.000 0.847 31 N CB 0.231 38.646 38.487 -0.120 0.000 1.121 31 N HN 0.397 nan 8.380 nan 0.000 0.479 32 R N -0.008 120.343 120.500 -0.249 0.000 2.478 32 R HA 0.341 4.681 4.340 -0.000 0.000 0.377 32 R C -0.617 175.655 176.300 -0.046 0.000 0.853 32 R CA -0.102 55.837 56.100 -0.269 0.000 1.113 32 R CB 0.338 30.390 30.300 -0.414 0.000 1.725 32 R HN 0.067 nan 8.270 nan 0.000 0.524 33 I N 0.651 121.107 120.570 -0.190 0.000 2.793 33 I HA 0.497 4.667 4.170 -0.000 0.000 0.313 33 I C -0.405 175.523 176.117 -0.315 0.000 0.998 33 I CA -0.695 60.595 61.300 -0.018 0.000 1.140 33 I CB 0.985 38.960 38.000 -0.042 0.000 1.327 33 I HN -0.163 nan 8.210 nan 0.000 0.491 34 F N 0.592 120.538 119.950 -0.006 0.000 2.608 34 F HA 0.524 5.051 4.527 -0.000 0.000 0.309 34 F C 0.138 175.784 175.800 -0.256 0.000 1.103 34 F CA -0.754 57.217 58.000 -0.047 0.000 0.954 34 F CB 2.034 41.079 39.000 0.075 0.000 1.267 34 F HN 0.506 nan 8.300 nan 0.000 0.444 35 T N -1.792 112.727 114.554 -0.058 0.000 2.906 35 T HA 0.770 5.120 4.350 -0.000 0.000 0.295 35 T C -1.672 172.959 174.700 -0.116 0.000 1.075 35 T CA -0.783 61.198 62.100 -0.198 0.000 1.005 35 T CB 2.790 71.589 68.868 -0.114 0.000 1.136 35 T HN 0.418 nan 8.240 nan 0.000 0.498 36 D N 0.903 121.231 120.400 -0.120 0.000 2.879 36 D HA 0.428 5.067 4.640 -0.000 0.000 0.236 36 D C -0.713 175.595 176.300 0.015 0.000 1.171 36 D CA -0.595 53.407 54.000 0.004 0.000 0.868 36 D CB 2.745 43.605 40.800 0.099 0.000 1.598 36 D HN 0.506 nan 8.370 nan 0.000 0.497 37 K N 0.320 120.736 120.400 0.027 0.000 2.166 37 K HA 0.732 5.052 4.320 -0.000 0.000 0.245 37 K C -0.482 176.140 176.600 0.037 0.000 0.967 37 K CA -0.910 55.393 56.287 0.026 0.000 0.863 37 K CB 2.024 34.534 32.500 0.017 0.000 1.107 37 K HN 0.374 nan 8.250 nan 0.000 0.436 38 A N 1.293 124.133 122.820 0.034 0.000 2.347 38 A HA 0.196 4.516 4.320 -0.000 0.000 0.287 38 A C 0.386 177.988 177.584 0.029 0.000 1.199 38 A CA -0.166 51.892 52.037 0.035 0.000 0.851 38 A CB 0.270 19.290 19.000 0.033 0.000 1.118 38 A HN 0.718 nan 8.150 nan 0.000 0.525 39 S N 1.457 117.175 115.700 0.030 0.000 2.510 39 S HA 0.488 4.958 4.470 -0.000 0.000 0.230 39 S C 1.141 175.755 174.600 0.023 0.000 1.066 39 S CA 0.770 58.985 58.200 0.025 0.000 0.941 39 S CB 0.279 63.494 63.200 0.026 0.000 0.829 39 S HN 1.393 nan 8.310 nan 0.000 0.530 40 G N 0.732 109.546 108.800 0.024 0.000 2.552 40 G HA2 0.197 4.157 3.960 -0.000 0.000 0.137 40 G HA3 0.197 4.157 3.960 -0.000 0.000 0.137 40 G C 0.634 175.547 174.900 0.021 0.000 1.135 40 G CA 0.343 45.456 45.100 0.021 0.000 1.047 40 G HN 0.270 nan 8.290 nan 0.000 0.501 41 S N 0.161 115.872 115.700 0.017 0.000 2.336 41 S HA -0.044 4.426 4.470 -0.000 0.000 0.216 41 S C 2.565 177.176 174.600 0.018 0.000 1.032 41 S CA 2.471 60.681 58.200 0.016 0.000 0.973 41 S CB -0.838 62.369 63.200 0.012 0.000 0.888 41 S HN 1.636 nan 8.310 nan 0.000 0.455 42 S N 2.850 118.560 115.700 0.018 0.000 2.402 42 S HA -0.045 4.425 4.470 -0.000 0.000 0.229 42 S C 1.200 175.815 174.600 0.024 0.000 1.021 42 S CA 0.561 58.772 58.200 0.018 0.000 0.974 42 S CB -1.505 61.704 63.200 0.016 0.000 0.800 42 S HN 0.942 nan 8.310 nan 0.000 0.484 43 S N 2.062 117.779 115.700 0.028 0.000 3.899 43 S HA -0.139 4.330 4.470 -0.000 0.000 0.465 43 S C 0.096 174.722 174.600 0.043 0.000 0.974 43 S CA 0.310 58.532 58.200 0.036 0.000 1.596 43 S CB -0.703 62.521 63.200 0.039 0.000 0.943 43 S HN 0.491 nan 8.310 nan 0.000 0.575 44 D N 3.740 124.165 120.400 0.043 0.000 2.676 44 D HA -0.010 4.630 4.640 -0.000 0.000 0.239 44 D C 0.971 177.309 176.300 0.063 0.000 1.213 44 D CA -0.110 53.917 54.000 0.045 0.000 0.835 44 D CB -0.141 40.680 40.800 0.034 0.000 1.009 44 D HN 0.875 nan 8.370 nan 0.000 0.479 45 R N -0.075 120.474 120.500 0.081 0.000 3.118 45 R HA -0.278 4.062 4.340 -0.000 0.000 0.238 45 R C 0.766 177.146 176.300 0.133 0.000 0.884 45 R CA 0.570 56.744 56.100 0.124 0.000 0.601 45 R CB -1.641 28.752 30.300 0.155 0.000 1.009 45 R HN 0.023 nan 8.270 nan 0.000 0.478 46 K N 1.008 121.470 120.400 0.103 0.000 2.049 46 K HA -0.196 4.124 4.320 -0.000 0.000 0.219 46 K C 2.337 179.018 176.600 0.134 0.000 1.056 46 K CA 2.569 58.914 56.287 0.097 0.000 0.946 46 K CB -0.840 31.707 32.500 0.078 0.000 0.723 46 K HN 0.583 nan 8.250 nan 0.000 0.453 47 G N 0.705 109.607 108.800 0.170 0.000 2.513 47 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.219 47 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.219 47 G C 1.366 176.431 174.900 0.277 0.000 1.160 47 G CA 1.186 46.437 45.100 0.252 0.000 0.767 47 G HN 0.280 nan 8.290 nan 0.000 0.571 48 L N 1.204 122.618 121.223 0.319 0.000 2.046 48 L HA -0.029 4.311 4.340 -0.000 0.000 0.208 48 L C 2.131 179.037 176.870 0.060 0.000 1.077 48 L CA 2.209 57.197 54.840 0.247 0.000 0.747 48 L CB -0.822 41.352 42.059 0.191 0.000 0.896 48 L HN 0.148 nan 8.230 nan 0.000 0.432 49 D N -0.746 119.692 120.400 0.062 0.000 2.182 49 D HA -0.223 4.417 4.640 -0.000 0.000 0.201 49 D C 2.167 178.463 176.300 -0.006 0.000 0.986 49 D CA 1.462 55.467 54.000 0.009 0.000 0.847 49 D CB -0.222 40.592 40.800 0.024 0.000 0.942 49 D HN 0.360 nan 8.370 nan 0.000 0.467 50 L N 0.152 121.406 121.223 0.051 0.000 2.072 50 L HA -0.003 4.337 4.340 -0.000 0.000 0.205 50 L C 2.114 178.976 176.870 -0.013 0.000 1.079 50 L CA 1.027 55.915 54.840 0.079 0.000 0.752 50 L CB -0.332 41.855 42.059 0.212 0.000 0.906 50 L HN 0.040 nan 8.230 nan 0.000 0.436 51 L N -0.226 120.878 121.223 -0.199 0.000 1.978 51 L HA -0.340 4.000 4.340 -0.000 0.000 0.218 51 L C 2.837 179.507 176.870 -0.334 0.000 1.075 51 L CA 2.019 56.516 54.840 -0.573 0.000 0.767 51 L CB -0.387 41.276 42.059 -0.660 0.000 0.890 51 L HN 0.355 nan 8.230 nan 0.000 0.434 52 R N -0.641 119.693 120.500 -0.278 0.000 2.178 52 R HA -0.265 4.075 4.340 -0.000 0.000 0.257 52 R C 2.155 178.268 176.300 -0.313 0.000 1.163 52 R CA 2.336 58.182 56.100 -0.423 0.000 0.981 52 R CB -0.199 29.870 30.300 -0.385 0.000 0.878 52 R HN 0.459 nan 8.270 nan 0.000 0.454 53 M N -0.811 118.679 119.600 -0.184 0.000 2.287 53 M HA -0.034 4.446 4.480 -0.000 0.000 0.266 53 M C 1.660 177.914 176.300 -0.077 0.000 1.079 53 M CA 0.963 56.197 55.300 -0.110 0.000 1.146 53 M CB 0.254 32.827 32.600 -0.045 0.000 1.374 53 M HN -0.137 nan 8.290 nan 0.000 0.435 54 K N 1.635 122.004 120.400 -0.051 0.000 2.437 54 K HA 0.190 4.510 4.320 -0.000 0.000 0.205 54 K C -0.487 176.063 176.600 -0.083 0.000 1.026 54 K CA 0.087 56.392 56.287 0.030 0.000 1.153 54 K CB 0.007 32.633 32.500 0.209 0.000 0.863 54 K HN 0.213 nan 8.250 nan 0.000 0.502 55 V N -0.754 118.990 119.914 -0.282 0.000 2.630 55 V HA 0.556 4.676 4.120 -0.000 0.000 0.305 55 V C -0.210 175.772 176.094 -0.187 0.000 1.046 55 V CA -1.042 61.012 62.300 -0.411 0.000 0.934 55 V CB 1.497 32.972 31.823 -0.580 0.000 1.003 55 V HN 0.121 nan 8.190 nan 0.000 0.451 56 K N 1.277 121.615 120.400 -0.103 0.000 2.409 56 K HA 0.584 4.904 4.320 -0.000 0.000 0.252 56 K C -0.575 176.013 176.600 -0.021 0.000 1.036 56 K CA -0.881 55.380 56.287 -0.044 0.000 0.871 56 K CB 1.968 34.467 32.500 -0.001 0.000 1.374 56 K HN 0.682 nan 8.250 nan 0.000 0.459 57 E N 0.293 120.486 120.200 -0.012 0.000 2.406 57 E HA 0.093 4.443 4.350 -0.000 0.000 0.247 57 E C -0.053 176.553 176.600 0.011 0.000 1.160 57 E CA 0.810 57.208 56.400 -0.004 0.000 0.950 57 E CB -0.662 29.035 29.700 -0.006 0.000 0.993 57 E HN 0.825 nan 8.360 nan 0.000 0.472 58 G N 3.943 112.752 108.800 0.015 0.000 2.155 58 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.135 58 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.135 58 G C -0.564 174.365 174.900 0.048 0.000 1.023 58 G CA -0.294 44.821 45.100 0.025 0.000 0.688 58 G HN 0.565 nan 8.290 nan 0.000 0.499 59 D N -0.722 119.707 120.400 0.049 0.000 2.384 59 D HA 0.772 5.412 4.640 -0.000 0.000 0.250 59 D C 0.149 176.485 176.300 0.061 0.000 1.029 59 D CA -0.386 53.668 54.000 0.091 0.000 0.990 59 D CB 2.198 43.034 40.800 0.061 0.000 1.175 59 D HN 0.276 nan 8.370 nan 0.000 0.532 60 V N 1.050 121.022 119.914 0.097 0.000 2.760 60 V HA 0.374 4.494 4.120 -0.000 0.000 0.309 60 V C -0.483 175.639 176.094 0.048 0.000 1.077 60 V CA -0.924 61.391 62.300 0.024 0.000 0.910 60 V CB 1.999 33.824 31.823 0.004 0.000 1.008 60 V HN 0.343 nan 8.190 nan 0.000 0.424 61 I N 4.507 125.026 120.570 -0.085 0.000 2.437 61 I HA 0.464 4.634 4.170 -0.000 0.000 0.298 61 I C -0.424 175.608 176.117 -0.141 0.000 0.984 61 I CA -0.694 60.558 61.300 -0.080 0.000 1.214 61 I CB 1.549 39.397 38.000 -0.254 0.000 1.365 61 I HN 0.288 nan 8.210 nan 0.000 0.469 62 L N 5.999 127.200 121.223 -0.036 0.000 2.309 62 L HA 0.596 4.936 4.340 -0.000 0.000 0.282 62 L C -0.204 176.654 176.870 -0.021 0.000 1.036 62 L CA -0.604 54.202 54.840 -0.058 0.000 0.806 62 L CB 1.853 43.919 42.059 0.011 0.000 1.220 62 L HN 0.282 nan 8.230 nan 0.000 0.429 63 V N 3.631 123.513 119.914 -0.054 0.000 2.638 63 V HA 0.391 4.511 4.120 -0.000 0.000 0.306 63 V C 0.960 177.154 176.094 0.166 0.000 1.052 63 V CA -0.967 61.394 62.300 0.102 0.000 0.885 63 V CB 2.160 34.084 31.823 0.169 0.000 0.999 63 V HN 0.663 nan 8.190 nan 0.000 0.424 64 K N 2.479 122.973 120.400 0.157 0.000 1.971 64 K HA -0.092 4.228 4.320 -0.000 0.000 0.221 64 K C 0.912 177.597 176.600 0.143 0.000 1.050 64 K CA 1.882 58.243 56.287 0.124 0.000 0.967 64 K CB 0.107 32.666 32.500 0.098 0.000 0.733 64 K HN 0.691 nan 8.250 nan 0.000 0.445 65 K N -1.346 119.138 120.400 0.139 0.000 2.401 65 K HA 0.180 4.500 4.320 -0.000 0.000 0.255 65 K C 1.265 177.927 176.600 0.102 0.000 1.062 65 K CA -0.377 55.968 56.287 0.098 0.000 0.999 65 K CB 0.696 33.223 32.500 0.046 0.000 1.415 65 K HN -0.039 nan 8.250 nan 0.000 0.576 66 L N 0.907 122.093 121.223 -0.062 0.000 2.189 66 L HA 0.046 4.386 4.340 -0.000 0.000 0.199 66 L C 0.749 177.550 176.870 -0.115 0.000 1.074 66 L CA 1.415 56.094 54.840 -0.268 0.000 0.783 66 L CB -0.231 41.599 42.059 -0.383 0.000 0.955 66 L HN 0.781 nan 8.230 nan 0.000 0.460 67 D N -1.141 119.223 120.400 -0.059 0.000 2.403 67 D HA -0.116 4.524 4.640 -0.000 0.000 0.260 67 D C 1.250 177.573 176.300 0.038 0.000 1.243 67 D CA 0.264 54.252 54.000 -0.019 0.000 0.918 67 D CB -0.212 40.579 40.800 -0.015 0.000 0.939 67 D HN 0.226 nan 8.370 nan 0.000 0.507 68 R N -0.584 119.964 120.500 0.079 0.000 2.344 68 R HA 0.183 4.523 4.340 -0.000 0.000 0.209 68 R C 0.675 177.076 176.300 0.168 0.000 0.886 68 R CA -0.245 55.948 56.100 0.155 0.000 1.040 68 R CB -0.219 30.199 30.300 0.197 0.000 1.114 68 R HN 0.180 nan 8.270 nan 0.000 0.547 69 L N 1.278 122.558 121.223 0.095 0.000 2.796 69 L HA 0.409 4.749 4.340 -0.000 0.000 0.235 69 L C -0.172 176.678 176.870 -0.033 0.000 1.344 69 L CA 0.365 55.190 54.840 -0.026 0.000 1.245 69 L CB -0.119 41.987 42.059 0.078 0.000 1.556 69 L HN 0.408 nan 8.230 nan 0.000 0.423 70 G N 0.892 109.689 108.800 -0.005 0.000 2.690 70 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.686 70 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.686 70 G C 0.215 175.122 174.900 0.011 0.000 1.277 70 G CA -0.219 44.885 45.100 0.006 0.000 0.799 70 G HN 0.492 nan 8.290 nan 0.000 0.613 71 R N 0.547 121.056 120.500 0.015 0.000 1.633 71 R HA 0.190 4.530 4.340 -0.000 0.000 0.129 71 R C 1.423 177.720 176.300 -0.005 0.000 0.840 71 R CA 0.842 56.947 56.100 0.009 0.000 1.694 71 R CB -0.419 29.890 30.300 0.014 0.000 0.620 71 R HN 0.856 nan 8.270 nan 0.000 0.667 72 D N 0.188 120.586 120.400 -0.004 0.000 2.368 72 D HA -0.052 4.588 4.640 -0.000 0.000 0.240 72 D C 0.448 176.740 176.300 -0.014 0.000 1.169 72 D CA 0.191 54.184 54.000 -0.010 0.000 0.906 72 D CB 0.819 41.615 40.800 -0.006 0.000 1.187 72 D HN 0.165 nan 8.370 nan 0.000 0.435 73 T N 1.638 116.180 114.554 -0.019 0.000 2.665 73 T HA -0.178 4.172 4.350 -0.000 0.000 0.268 73 T C 1.882 176.574 174.700 -0.013 0.000 1.035 73 T CA 2.538 64.624 62.100 -0.022 0.000 1.151 73 T CB -0.615 68.239 68.868 -0.024 0.000 0.862 73 T HN 0.663 nan 8.240 nan 0.000 0.438 74 A N 1.811 124.625 122.820 -0.009 0.000 1.869 74 A HA -0.289 4.031 4.320 -0.000 0.000 0.218 74 A C 2.082 179.666 177.584 0.000 0.000 1.203 74 A CA 2.588 54.622 52.037 -0.004 0.000 0.638 74 A CB -1.245 17.753 19.000 -0.004 0.000 0.831 74 A HN 0.616 nan 8.150 nan 0.000 0.450 75 D N -1.252 119.148 120.400 0.001 0.000 2.106 75 D HA -0.221 4.419 4.640 -0.000 0.000 0.191 75 D C 1.944 178.249 176.300 0.009 0.000 0.997 75 D CA 2.014 56.017 54.000 0.005 0.000 0.834 75 D CB -0.212 40.590 40.800 0.004 0.000 0.956 75 D HN 0.278 nan 8.370 nan 0.000 0.448 76 M N -0.124 119.477 119.600 0.001 0.000 2.108 76 M HA -0.183 4.297 4.480 -0.000 0.000 0.257 76 M C 2.380 178.691 176.300 0.019 0.000 1.071 76 M CA 1.300 56.601 55.300 0.001 0.000 1.093 76 M CB -0.687 31.899 32.600 -0.023 0.000 1.345 76 M HN 0.283 nan 8.290 nan 0.000 0.403 77 I N -0.788 119.791 120.570 0.015 0.000 2.193 77 I HA -0.310 3.860 4.170 -0.000 0.000 0.240 77 I C 2.521 178.660 176.117 0.037 0.000 1.084 77 I CA 1.086 62.401 61.300 0.025 0.000 1.365 77 I CB -0.530 37.478 38.000 0.014 0.000 1.064 77 I HN 0.257 nan 8.210 nan 0.000 0.410 78 Q N 1.583 121.399 119.800 0.027 0.000 1.998 78 Q HA -0.268 4.072 4.340 -0.000 0.000 0.209 78 Q C 2.186 178.216 176.000 0.050 0.000 1.002 78 Q CA 2.093 57.913 55.803 0.028 0.000 0.858 78 Q CB -0.917 27.829 28.738 0.015 0.000 0.932 78 Q HN 0.455 nan 8.270 nan 0.000 0.416 79 L N -0.499 120.759 121.223 0.058 0.000 2.030 79 L HA -0.301 4.039 4.340 -0.000 0.000 0.222 79 L C 2.460 179.451 176.870 0.202 0.000 1.082 79 L CA 1.960 56.866 54.840 0.110 0.000 0.785 79 L CB -0.414 41.689 42.059 0.073 0.000 0.895 79 L HN 0.425 nan 8.230 nan 0.000 0.439 80 I N -0.624 120.024 120.570 0.130 0.000 2.142 80 I HA -0.374 3.796 4.170 -0.000 0.000 0.240 80 I C 2.625 178.837 176.117 0.158 0.000 1.078 80 I CA 1.696 63.075 61.300 0.132 0.000 1.343 80 I CB -0.304 37.745 38.000 0.082 0.000 1.046 80 I HN 0.306 nan 8.210 nan 0.000 0.405 81 K N 1.188 121.649 120.400 0.101 0.000 2.089 81 K HA -0.270 4.050 4.320 -0.000 0.000 0.210 81 K C 1.861 178.500 176.600 0.065 0.000 1.048 81 K CA 1.920 58.252 56.287 0.074 0.000 0.926 81 K CB -0.118 32.409 32.500 0.044 0.000 0.714 81 K HN 0.366 nan 8.250 nan 0.000 0.448 82 E N -0.410 119.825 120.200 0.058 0.000 2.058 82 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 82 E C 2.002 178.553 176.600 -0.081 0.000 0.997 82 E CA 1.689 58.068 56.400 -0.036 0.000 0.801 82 E CB -0.252 29.393 29.700 -0.092 0.000 0.746 82 E HN 0.331 nan 8.360 nan 0.000 0.450 83 F N 1.289 121.202 119.950 -0.061 0.000 2.084 83 F HA -0.164 4.363 4.527 -0.000 0.000 0.296 83 F C 2.253 178.018 175.800 -0.058 0.000 1.111 83 F CA 1.361 59.315 58.000 -0.078 0.000 1.224 83 F CB -0.235 38.710 39.000 -0.092 0.000 0.991 83 F HN -0.063 nan 8.300 nan 0.000 0.471 84 D N -0.200 120.304 120.400 0.174 0.000 2.311 84 D HA -0.153 4.487 4.640 -0.000 0.000 0.212 84 D C 2.012 178.341 176.300 0.047 0.000 0.972 84 D CA 1.060 55.116 54.000 0.093 0.000 0.887 84 D CB -0.119 40.735 40.800 0.089 0.000 0.915 84 D HN 0.241 nan 8.370 nan 0.000 0.497 85 A N -0.321 122.513 122.820 0.023 0.000 1.935 85 A HA -0.064 4.256 4.320 -0.000 0.000 0.214 85 A C 2.025 179.591 177.584 -0.029 0.000 1.178 85 A CA 0.669 52.702 52.037 -0.007 0.000 0.640 85 A CB -0.287 18.699 19.000 -0.023 0.000 0.825 85 A HN 0.192 nan 8.150 nan 0.000 0.447 86 Q N -1.303 118.463 119.800 -0.057 0.000 2.436 86 Q HA 0.150 4.490 4.340 -0.000 0.000 0.209 86 Q C 0.765 176.746 176.000 -0.033 0.000 0.965 86 Q CA 0.479 56.239 55.803 -0.071 0.000 0.910 86 Q CB 0.016 28.668 28.738 -0.143 0.000 0.980 86 Q HN 0.886 nan 8.270 nan 0.000 0.491 87 G N 0.363 109.161 108.800 -0.003 0.000 2.270 87 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.224 87 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.224 87 G C -0.419 174.493 174.900 0.021 0.000 1.079 87 G CA -0.121 44.983 45.100 0.007 0.000 0.807 87 G HN 0.148 nan 8.290 nan 0.000 0.492 88 V N 0.764 120.714 119.914 0.060 0.000 2.588 88 V HA 0.780 4.900 4.120 -0.000 0.000 0.304 88 V C 0.630 176.753 176.094 0.050 0.000 1.042 88 V CA -0.148 62.199 62.300 0.079 0.000 0.877 88 V CB 1.921 33.849 31.823 0.175 0.000 0.996 88 V HN 0.809 nan 8.190 nan 0.000 0.425 89 S N 4.780 120.467 115.700 -0.021 0.000 2.713 89 S HA 0.851 5.320 4.470 -0.000 0.000 0.283 89 S C -0.532 173.950 174.600 -0.196 0.000 1.161 89 S CA -0.757 57.394 58.200 -0.082 0.000 0.999 89 S CB 1.775 64.938 63.200 -0.061 0.000 1.039 89 S HN 0.503 nan 8.310 nan 0.000 0.548 90 I N 0.767 121.171 120.570 -0.276 0.000 2.478 90 I HA 0.364 4.534 4.170 -0.000 0.000 0.287 90 I C -0.152 175.660 176.117 -0.509 0.000 1.042 90 I CA -0.550 60.459 61.300 -0.485 0.000 1.067 90 I CB 1.793 39.348 38.000 -0.743 0.000 1.233 90 I HN 0.471 nan 8.210 nan 0.000 0.431 91 R N 5.284 125.541 120.500 -0.404 0.000 2.340 91 R HA 0.464 4.804 4.340 -0.000 0.000 0.300 91 R C -1.318 174.686 176.300 -0.494 0.000 1.069 91 R CA -0.311 55.609 56.100 -0.300 0.000 0.984 91 R CB 0.825 31.048 30.300 -0.129 0.000 1.003 91 R HN 0.344 nan 8.270 nan 0.000 0.459 92 F N 3.656 123.592 119.950 -0.023 0.000 2.361 92 F HA 0.246 4.773 4.527 -0.000 0.000 0.364 92 F C 1.486 177.286 175.800 -0.001 0.000 1.120 92 F CA -0.680 57.312 58.000 -0.013 0.000 1.102 92 F CB 0.627 39.616 39.000 -0.018 0.000 1.183 92 F HN 0.426 nan 8.300 nan 0.000 0.476 93 I N 1.203 121.856 120.570 0.138 0.000 2.058 93 I HA -0.270 3.900 4.170 -0.000 0.000 0.235 93 I C 1.628 177.798 176.117 0.089 0.000 1.053 93 I CA 1.421 62.772 61.300 0.085 0.000 1.313 93 I CB -0.243 37.794 38.000 0.061 0.000 1.039 93 I HN 0.468 nan 8.210 nan 0.000 0.396 94 D N 0.567 121.020 120.400 0.089 0.000 2.178 94 D HA -0.158 4.482 4.640 -0.000 0.000 0.202 94 D C 1.837 178.170 176.300 0.055 0.000 0.974 94 D CA 1.179 55.215 54.000 0.061 0.000 0.841 94 D CB -0.420 40.410 40.800 0.050 0.000 0.953 94 D HN 0.369 nan 8.370 nan 0.000 0.478 95 D N -0.603 119.840 120.400 0.072 0.000 2.234 95 D HA 0.004 4.644 4.640 -0.000 0.000 0.205 95 D C 1.583 177.920 176.300 0.061 0.000 0.962 95 D CA 1.190 55.215 54.000 0.042 0.000 0.855 95 D CB 0.583 41.375 40.800 -0.013 0.000 0.951 95 D HN 0.310 nan 8.370 nan 0.000 0.500 96 G N 0.681 109.541 108.800 0.100 0.000 2.176 96 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.253 96 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.253 96 G C 0.385 175.339 174.900 0.090 0.000 0.979 96 G CA 0.617 45.765 45.100 0.080 0.000 0.641 96 G HN 0.283 nan 8.290 nan 0.000 0.530 97 I N 0.948 121.602 120.570 0.140 0.000 3.210 97 I HA 0.776 4.946 4.170 -0.000 0.000 0.316 97 I C 0.701 176.920 176.117 0.171 0.000 1.067 97 I CA -0.543 60.842 61.300 0.142 0.000 1.047 97 I CB 1.687 39.768 38.000 0.135 0.000 1.352 97 I HN 0.431 nan 8.210 nan 0.000 0.565 98 S N -1.509 114.264 115.700 0.122 0.000 2.536 98 S HA 0.347 4.817 4.470 -0.000 0.000 0.271 98 S C -0.153 174.480 174.600 0.055 0.000 1.134 98 S CA -0.720 57.508 58.200 0.046 0.000 0.897 98 S CB 1.199 64.398 63.200 -0.001 0.000 1.094 98 S HN 0.516 nan 8.310 nan 0.000 0.473 99 T N 1.567 116.127 114.554 0.009 0.000 3.400 99 T HA 0.012 4.361 4.350 -0.000 0.000 0.254 99 T C 0.946 175.648 174.700 0.002 0.000 1.153 99 T CA 0.671 62.785 62.100 0.023 0.000 1.012 99 T CB -0.595 68.257 68.868 -0.026 0.000 0.994 99 T HN 0.666 nan 8.240 nan 0.000 0.555 100 D N 1.998 122.393 120.400 -0.008 0.000 2.144 100 D HA -0.045 4.595 4.640 -0.000 0.000 0.199 100 D C 1.116 177.396 176.300 -0.034 0.000 0.984 100 D CA 0.858 54.844 54.000 -0.023 0.000 0.834 100 D CB 0.225 41.013 40.800 -0.021 0.000 0.955 100 D HN 0.546 nan 8.370 nan 0.000 0.465 101 S N -2.759 112.934 115.700 -0.012 0.000 2.638 101 S HA 0.265 4.735 4.470 -0.000 0.000 0.274 101 S C 0.754 175.395 174.600 0.069 0.000 1.157 101 S CA -0.859 57.314 58.200 -0.045 0.000 0.826 101 S CB 0.090 63.259 63.200 -0.052 0.000 1.139 101 S HN 0.151 nan 8.310 nan 0.000 0.474 102 Y N 0.204 120.511 120.300 0.012 0.000 2.030 102 Y HA -0.238 4.312 4.550 -0.000 0.000 0.272 102 Y C 2.169 178.076 175.900 0.012 0.000 1.185 102 Y CA 1.649 59.756 58.100 0.011 0.000 1.120 102 Y CB -0.462 38.003 38.460 0.008 0.000 0.955 102 Y HN 0.520 nan 8.280 nan 0.000 0.495 103 I N 0.123 120.807 120.570 0.191 0.000 2.361 103 I HA -0.214 3.956 4.170 -0.000 0.000 0.251 103 I C 2.575 178.739 176.117 0.078 0.000 1.133 103 I CA 1.522 62.886 61.300 0.107 0.000 1.413 103 I CB -1.113 36.934 38.000 0.079 0.000 1.073 103 I HN 0.217 nan 8.210 nan 0.000 0.424 104 G N 0.475 109.323 108.800 0.079 0.000 2.484 104 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.215 104 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.215 104 G C 1.732 176.677 174.900 0.075 0.000 1.219 104 G CA 0.737 45.879 45.100 0.071 0.000 0.791 104 G HN 0.302 nan 8.290 nan 0.000 0.550 105 K N -0.172 120.282 120.400 0.090 0.000 2.107 105 K HA -0.215 4.105 4.320 -0.000 0.000 0.211 105 K C 2.491 179.122 176.600 0.051 0.000 1.049 105 K CA 1.842 58.179 56.287 0.083 0.000 0.927 105 K CB -0.337 32.222 32.500 0.099 0.000 0.714 105 K HN 0.447 nan 8.250 nan 0.000 0.452 106 M N 0.955 120.582 119.600 0.046 0.000 2.082 106 M HA -0.230 4.250 4.480 -0.000 0.000 0.258 106 M C 1.992 178.298 176.300 0.010 0.000 1.071 106 M CA 1.902 57.215 55.300 0.021 0.000 1.103 106 M CB -0.332 32.279 32.600 0.019 0.000 1.307 106 M HN 0.002 nan 8.290 nan 0.000 0.409 107 V N 0.442 120.366 119.914 0.016 0.000 2.317 107 V HA -0.303 3.817 4.120 -0.000 0.000 0.251 107 V C 2.513 178.594 176.094 -0.021 0.000 1.065 107 V CA 2.047 64.348 62.300 0.002 0.000 1.049 107 V CB -0.827 31.003 31.823 0.013 0.000 0.651 107 V HN 0.531 nan 8.190 nan 0.000 0.450 108 V N -0.238 119.666 119.914 -0.017 0.000 2.332 108 V HA -0.285 3.835 4.120 -0.000 0.000 0.248 108 V C 2.515 178.567 176.094 -0.071 0.000 1.055 108 V CA 2.729 64.987 62.300 -0.069 0.000 1.038 108 V CB -0.692 31.115 31.823 -0.026 0.000 0.651 108 V HN 0.698 nan 8.190 nan 0.000 0.450 109 T N 0.118 114.653 114.554 -0.033 0.000 2.777 109 T HA -0.081 4.269 4.350 -0.000 0.000 0.266 109 T C 1.740 176.419 174.700 -0.035 0.000 1.040 109 T CA 1.775 63.856 62.100 -0.030 0.000 1.141 109 T CB -0.201 68.658 68.868 -0.014 0.000 0.868 109 T HN 0.375 nan 8.240 nan 0.000 0.444 110 I N 0.791 121.343 120.570 -0.030 0.000 2.090 110 I HA -0.123 4.047 4.170 -0.000 0.000 0.236 110 I C 2.385 178.479 176.117 -0.039 0.000 1.064 110 I CA 0.765 62.048 61.300 -0.028 0.000 1.324 110 I CB -0.552 37.436 38.000 -0.021 0.000 1.044 110 I HN 0.125 nan 8.210 nan 0.000 0.399 111 L N 0.612 121.806 121.223 -0.049 0.000 2.089 111 L HA -0.274 4.066 4.340 -0.000 0.000 0.213 111 L C 2.631 179.455 176.870 -0.076 0.000 1.079 111 L CA 1.901 56.703 54.840 -0.063 0.000 0.758 111 L CB -1.080 40.929 42.059 -0.083 0.000 0.891 111 L HN 0.248 nan 8.230 nan 0.000 0.433 112 S N -1.044 114.605 115.700 -0.085 0.000 2.349 112 S HA -0.133 4.337 4.470 -0.000 0.000 0.216 112 S C 2.017 176.585 174.600 -0.055 0.000 1.033 112 S CA 1.283 59.433 58.200 -0.083 0.000 1.021 112 S CB -0.444 62.706 63.200 -0.084 0.000 0.968 112 S HN 0.619 nan 8.310 nan 0.000 0.426 113 A N 0.486 123.281 122.820 -0.043 0.000 2.172 113 A HA 0.051 4.371 4.320 -0.000 0.000 0.216 113 A C 2.225 179.793 177.584 -0.027 0.000 1.154 113 A CA 1.185 53.204 52.037 -0.031 0.000 0.701 113 A CB -0.793 18.192 19.000 -0.025 0.000 0.789 113 A HN 0.436 nan 8.150 nan 0.000 0.465 114 V N -0.471 119.425 119.914 -0.030 0.000 2.295 114 V HA -0.223 3.897 4.120 -0.000 0.000 0.246 114 V C 2.874 178.953 176.094 -0.025 0.000 1.049 114 V CA 2.256 64.541 62.300 -0.026 0.000 1.024 114 V CB -0.560 31.247 31.823 -0.027 0.000 0.648 114 V HN 0.611 nan 8.190 nan 0.000 0.447 115 A N -1.447 121.354 122.820 -0.031 0.000 1.898 115 A HA -0.191 4.129 4.320 -0.000 0.000 0.214 115 A C 2.192 179.762 177.584 -0.023 0.000 1.183 115 A CA 1.426 53.446 52.037 -0.027 0.000 0.622 115 A CB -0.618 18.362 19.000 -0.035 0.000 0.824 115 A HN 0.569 nan 8.150 nan 0.000 0.444 116 Q N -0.302 119.483 119.800 -0.025 0.000 2.443 116 Q HA -0.139 4.201 4.340 -0.000 0.000 0.213 116 Q C 1.781 177.772 176.000 -0.015 0.000 0.982 116 Q CA 1.333 57.124 55.803 -0.020 0.000 0.894 116 Q CB -0.184 28.541 28.738 -0.021 0.000 0.947 116 Q HN 0.619 nan 8.270 nan 0.000 0.480 117 A N 0.119 122.929 122.820 -0.016 0.000 1.973 117 A HA -0.016 4.303 4.320 -0.000 0.000 0.210 117 A C 1.665 179.242 177.584 -0.011 0.000 1.200 117 A CA 0.443 52.472 52.037 -0.012 0.000 0.707 117 A CB -0.070 18.923 19.000 -0.013 0.000 0.862 117 A HN 0.400 nan 8.150 nan 0.000 0.461 118 E N -0.036 120.157 120.200 -0.012 0.000 2.204 118 E HA -0.158 4.192 4.350 -0.000 0.000 0.195 118 E C 2.188 178.783 176.600 -0.008 0.000 0.990 118 E CA 0.737 57.131 56.400 -0.010 0.000 0.821 118 E CB -0.073 29.620 29.700 -0.011 0.000 0.750 118 E HN 0.492 nan 8.360 nan 0.000 0.477 119 R N 0.643 121.138 120.500 -0.009 0.000 2.082 119 R HA -0.132 4.208 4.340 -0.000 0.000 0.228 119 R C 2.364 178.661 176.300 -0.004 0.000 1.140 119 R CA 1.389 57.486 56.100 -0.006 0.000 0.920 119 R CB -0.308 29.988 30.300 -0.007 0.000 0.828 119 R HN 0.145 nan 8.270 nan 0.000 0.430 120 Q N -0.147 119.650 119.800 -0.005 0.000 2.344 120 Q HA -0.226 4.114 4.340 -0.000 0.000 0.212 120 Q C 2.126 178.124 176.000 -0.004 0.000 0.991 120 Q CA 1.247 57.047 55.803 -0.005 0.000 0.897 120 Q CB -0.050 28.684 28.738 -0.006 0.000 0.915 120 Q HN 0.168 nan 8.270 nan 0.000 0.438 121 R N 0.629 121.127 120.500 -0.003 0.000 2.112 121 R HA -0.008 4.332 4.340 -0.000 0.000 0.216 121 R C 1.955 178.255 176.300 -0.000 0.000 1.080 121 R CA 0.651 56.749 56.100 -0.002 0.000 0.996 121 R CB -0.072 30.226 30.300 -0.003 0.000 0.902 121 R HN 0.300 nan 8.270 nan 0.000 0.449 122 I N 1.424 121.995 120.570 0.001 0.000 2.208 122 I HA -0.318 3.852 4.170 -0.000 0.000 0.245 122 I C 2.301 178.421 176.117 0.005 0.000 1.097 122 I CA 1.132 62.434 61.300 0.003 0.000 1.363 122 I CB -0.451 37.551 38.000 0.004 0.000 1.051 122 I HN 0.056 nan 8.210 nan 0.000 0.413 123 L N 0.222 121.447 121.223 0.004 0.000 1.955 123 L HA -0.260 4.080 4.340 -0.000 0.000 0.213 123 L C 2.767 179.639 176.870 0.003 0.000 1.072 123 L CA 1.554 56.396 54.840 0.004 0.000 0.755 123 L CB -1.045 41.014 42.059 0.001 0.000 0.888 123 L HN 0.346 nan 8.230 nan 0.000 0.432 124 Q N 0.353 120.153 119.800 0.000 0.000 2.344 124 Q HA -0.278 4.062 4.340 -0.000 0.000 0.212 124 Q C 2.176 178.177 176.000 0.003 0.000 0.991 124 Q CA 1.844 57.647 55.803 -0.000 0.000 0.897 124 Q CB -0.087 28.650 28.738 -0.001 0.000 0.915 124 Q HN 0.443 nan 8.270 nan 0.000 0.438 125 R N -1.223 119.280 120.500 0.005 0.000 2.055 125 R HA -0.031 4.309 4.340 -0.000 0.000 0.221 125 R C 2.202 178.511 176.300 0.015 0.000 1.154 125 R CA 1.364 57.469 56.100 0.009 0.000 0.975 125 R CB -0.450 29.855 30.300 0.009 0.000 0.869 125 R HN 0.098 nan 8.270 nan 0.000 0.437 126 T N 0.803 115.366 114.554 0.016 0.000 2.822 126 T HA -0.163 4.187 4.350 -0.000 0.000 0.270 126 T C 1.393 176.109 174.700 0.027 0.000 1.064 126 T CA 1.950 64.065 62.100 0.024 0.000 1.131 126 T CB -0.279 68.603 68.868 0.023 0.000 0.858 126 T HN 0.394 nan 8.240 nan 0.000 0.483 127 N N -0.077 118.631 118.700 0.014 0.000 2.148 127 N HA -0.052 4.688 4.740 -0.000 0.000 0.186 127 N C 1.995 177.509 175.510 0.006 0.000 1.031 127 N CA 0.917 53.969 53.050 0.004 0.000 0.848 127 N CB -0.035 38.449 38.487 -0.006 0.000 1.005 127 N HN 0.264 nan 8.380 nan 0.000 0.427 128 E N 0.486 120.691 120.200 0.008 0.000 2.077 128 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 128 E C 1.753 178.367 176.600 0.023 0.000 0.989 128 E CA 1.424 57.830 56.400 0.010 0.000 0.800 128 E CB -0.406 29.299 29.700 0.008 0.000 0.746 128 E HN 0.443 nan 8.360 nan 0.000 0.452 129 G N 1.310 110.128 108.800 0.031 0.000 2.534 129 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.217 129 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.217 129 G C 1.728 176.674 174.900 0.075 0.000 1.128 129 G CA 0.629 45.755 45.100 0.044 0.000 0.784 129 G HN 0.292 nan 8.290 nan 0.000 0.542 130 R N -0.369 120.180 120.500 0.081 0.000 2.052 130 R HA 0.015 4.355 4.340 -0.000 0.000 0.226 130 R C 2.334 178.701 176.300 0.112 0.000 1.145 130 R CA 0.991 57.176 56.100 0.142 0.000 0.952 130 R CB -0.476 29.877 30.300 0.089 0.000 0.847 130 R HN 0.143 nan 8.270 nan 0.000 0.431 131 Q N 0.905 120.719 119.800 0.023 0.000 2.135 131 Q HA -0.221 4.119 4.340 -0.000 0.000 0.204 131 Q C 1.860 177.884 176.000 0.040 0.000 0.981 131 Q CA 1.813 57.615 55.803 -0.001 0.000 0.856 131 Q CB -0.189 28.537 28.738 -0.021 0.000 0.902 131 Q HN 0.571 nan 8.270 nan 0.000 0.425 132 E N -0.035 120.194 120.200 0.048 0.000 2.118 132 E HA -0.172 4.178 4.350 -0.000 0.000 0.195 132 E C 1.759 178.400 176.600 0.068 0.000 0.992 132 E CA 1.030 57.458 56.400 0.047 0.000 0.804 132 E CB 0.054 29.776 29.700 0.037 0.000 0.741 132 E HN 0.320 nan 8.360 nan 0.000 0.458 133 A N 0.831 123.716 122.820 0.107 0.000 1.968 133 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 133 A C 2.115 179.811 177.584 0.187 0.000 1.169 133 A CA 1.201 53.316 52.037 0.130 0.000 0.638 133 A CB -0.460 18.625 19.000 0.141 0.000 0.812 133 A HN 0.393 nan 8.150 nan 0.000 0.446 134 M N -0.154 119.584 119.600 0.230 0.000 2.084 134 M HA -0.183 4.296 4.480 -0.000 0.000 0.259 134 M C 2.258 178.625 176.300 0.112 0.000 1.072 134 M CA 2.025 57.449 55.300 0.206 0.000 1.107 134 M CB -0.244 32.379 32.600 0.039 0.000 1.299 134 M HN 0.395 nan 8.290 nan 0.000 0.413 135 A N -0.551 122.308 122.820 0.064 0.000 2.121 135 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 135 A C 1.940 179.549 177.584 0.042 0.000 1.154 135 A CA 1.467 53.529 52.037 0.042 0.000 0.679 135 A CB -0.640 18.376 19.000 0.025 0.000 0.795 135 A HN 0.578 nan 8.150 nan 0.000 0.458 136 K N -0.470 119.961 120.400 0.051 0.000 2.522 136 K HA 0.211 4.531 4.320 -0.000 0.000 0.194 136 K C 0.744 177.367 176.600 0.038 0.000 1.026 136 K CA 0.538 56.848 56.287 0.039 0.000 1.119 136 K CB -0.570 31.952 32.500 0.037 0.000 0.856 136 K HN 0.602 nan 8.250 nan 0.000 0.513 137 G N 0.780 109.610 108.800 0.051 0.000 2.256 137 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.272 137 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.272 137 G C -0.240 174.684 174.900 0.040 0.000 1.076 137 G CA 0.130 45.257 45.100 0.045 0.000 0.882 137 G HN 0.156 nan 8.290 nan 0.000 0.497 138 V N 0.442 120.395 119.914 0.065 0.000 2.509 138 V HA 0.575 4.695 4.120 -0.000 0.000 0.284 138 V C 1.058 177.171 176.094 0.031 0.000 1.047 138 V CA -0.313 61.988 62.300 0.002 0.000 0.952 138 V CB 1.822 33.609 31.823 -0.060 0.000 0.988 138 V HN 0.890 nan 8.190 nan 0.000 0.469 139 V N 2.395 122.272 119.914 -0.062 0.000 2.432 139 V HA 0.568 4.688 4.120 -0.000 0.000 0.275 139 V C -0.590 175.443 176.094 -0.102 0.000 1.043 139 V CA -0.435 61.859 62.300 -0.010 0.000 0.925 139 V CB 0.437 32.249 31.823 -0.019 0.000 0.985 139 V HN 0.523 nan 8.190 nan 0.000 0.466 140 F N 3.170 123.120 119.950 -0.000 0.000 2.470 140 F HA 0.866 5.393 4.527 0.000 0.000 0.329 140 F C 1.076 176.876 175.800 -0.000 0.000 1.072 140 F CA 0.986 58.986 58.000 -0.000 0.000 0.989 140 F CB 1.889 40.889 39.000 -0.000 0.000 1.193 140 F HN 1.177 nan 8.300 nan 0.000 0.481 141 G N 2.285 111.204 108.800 0.197 0.000 2.584 141 G HA2 -0.252 3.707 3.960 -0.000 0.000 0.229 141 G HA3 -0.252 3.707 3.960 -0.000 0.000 0.229 141 G C -0.509 174.423 174.900 0.054 0.000 1.320 141 G CA -0.686 44.487 45.100 0.122 0.000 0.891 141 G HN 0.837 nan 8.290 nan 0.000 0.573 142 R N 0.857 121.383 120.500 0.044 0.000 2.537 142 R HA 0.361 4.701 4.340 -0.000 0.000 0.280 142 R C 0.530 176.840 176.300 0.018 0.000 1.058 142 R CA 0.234 56.349 56.100 0.024 0.000 1.057 142 R CB 0.146 30.460 30.300 0.022 0.000 0.973 142 R HN 0.498 nan 8.270 nan 0.000 0.438 143 K N 3.797 124.201 120.400 0.008 0.000 2.298 143 K HA 0.104 4.423 4.320 -0.000 0.000 0.280 143 K C -0.158 176.445 176.600 0.005 0.000 1.032 143 K CA -0.241 56.047 56.287 0.003 0.000 0.958 143 K CB 0.844 33.341 32.500 -0.004 0.000 0.978 143 K HN 0.458 nan 8.250 nan 0.000 0.472 144 R N 2.612 123.115 120.500 0.005 0.000 2.498 144 R HA -0.070 4.270 4.340 -0.000 0.000 0.334 144 R C 0.575 176.876 176.300 0.002 0.000 1.106 144 R CA 0.150 56.253 56.100 0.004 0.000 0.995 144 R CB 0.080 30.382 30.300 0.004 0.000 0.989 144 R HN 0.306 nan 8.270 nan 0.000 0.455 145 K N 2.267 122.669 120.400 0.003 0.000 2.417 145 K HA 0.194 4.514 4.320 -0.000 0.000 0.196 145 K C -0.021 176.579 176.600 0.001 0.000 1.023 145 K CA 0.248 56.536 56.287 0.001 0.000 1.122 145 K CB 0.320 32.821 32.500 0.002 0.000 0.850 145 K HN 0.435 nan 8.250 nan 0.000 0.521 146 I N 0.353 120.923 120.570 0.001 0.000 2.437 146 I HA 0.088 4.258 4.170 -0.000 0.000 0.298 146 I C -0.173 175.944 176.117 -0.000 0.000 0.984 146 I CA -0.759 60.541 61.300 -0.000 0.000 1.214 146 I CB 1.578 39.578 38.000 -0.001 0.000 1.365 146 I HN -0.104 nan 8.210 nan 0.000 0.469 147 D N 4.998 125.398 120.400 0.000 0.000 2.671 147 D HA 0.074 4.714 4.640 -0.000 0.000 0.228 147 D C 1.402 177.703 176.300 0.002 0.000 1.102 147 D CA 0.299 54.299 54.000 0.001 0.000 1.044 147 D CB 0.163 40.964 40.800 0.002 0.000 1.113 147 D HN 0.303 nan 8.370 nan 0.000 0.480 148 R N 0.492 120.992 120.500 0.000 0.000 2.105 148 R HA -0.127 4.213 4.340 -0.000 0.000 0.239 148 R C 1.141 177.443 176.300 0.003 0.000 1.135 148 R CA 0.910 57.009 56.100 -0.002 0.000 0.967 148 R CB 0.042 30.339 30.300 -0.005 0.000 0.861 148 R HN 0.375 nan 8.270 nan 0.000 0.442 149 D N 0.480 120.883 120.400 0.006 0.000 2.190 149 D HA -0.147 4.493 4.640 -0.000 0.000 0.200 149 D C 1.598 177.907 176.300 0.015 0.000 0.992 149 D CA 1.444 55.450 54.000 0.010 0.000 0.854 149 D CB 0.015 40.820 40.800 0.009 0.000 0.936 149 D HN 0.279 nan 8.370 nan 0.000 0.462 150 A N -0.029 122.799 122.820 0.013 0.000 2.072 150 A HA 0.010 4.330 4.320 -0.000 0.000 0.216 150 A C 2.347 179.945 177.584 0.024 0.000 1.156 150 A CA 0.471 52.518 52.037 0.017 0.000 0.701 150 A CB 0.107 19.114 19.000 0.011 0.000 0.816 150 A HN 0.137 nan 8.150 nan 0.000 0.458 151 V N -0.628 119.298 119.914 0.020 0.000 2.685 151 V HA -0.029 4.091 4.120 -0.000 0.000 0.244 151 V C 2.319 178.441 176.094 0.047 0.000 1.054 151 V CA 0.834 63.150 62.300 0.027 0.000 1.076 151 V CB -0.494 31.332 31.823 0.005 0.000 0.725 151 V HN 0.537 nan 8.190 nan 0.000 0.467 152 L N 0.810 122.054 121.223 0.035 0.000 2.081 152 L HA -0.257 4.083 4.340 -0.000 0.000 0.212 152 L C 2.396 179.320 176.870 0.090 0.000 1.080 152 L CA 2.138 57.012 54.840 0.057 0.000 0.754 152 L CB -0.473 41.607 42.059 0.035 0.000 0.893 152 L HN 0.481 nan 8.230 nan 0.000 0.433 153 N N -0.791 117.947 118.700 0.064 0.000 2.223 153 N HA -0.207 4.532 4.740 -0.000 0.000 0.185 153 N C 1.812 177.363 175.510 0.069 0.000 1.016 153 N CA 1.272 54.356 53.050 0.057 0.000 0.863 153 N CB 0.123 38.633 38.487 0.038 0.000 0.983 153 N HN 0.150 nan 8.380 nan 0.000 0.429 154 M N -0.961 118.693 119.600 0.090 0.000 2.098 154 M HA -0.123 4.356 4.480 -0.000 0.000 0.262 154 M C 2.058 178.431 176.300 0.122 0.000 1.072 154 M CA 1.009 56.369 55.300 0.100 0.000 1.133 154 M CB -1.570 31.098 32.600 0.112 0.000 1.344 154 M HN 0.400 nan 8.290 nan 0.000 0.414 155 W N 2.111 123.393 121.300 -0.029 0.000 2.381 155 W HA -0.181 4.479 4.660 -0.000 0.000 0.301 155 W C 1.987 178.489 176.519 -0.027 0.000 1.205 155 W CA 1.353 58.674 57.345 -0.041 0.000 1.285 155 W CB -0.214 29.207 29.460 -0.065 0.000 1.133 155 W HN 0.346 nan 8.180 nan 0.000 0.521 156 Q N 0.168 120.062 119.800 0.156 0.000 2.181 156 Q HA -0.224 4.116 4.340 -0.000 0.000 0.205 156 Q C 1.067 177.041 176.000 -0.043 0.000 0.980 156 Q CA 1.340 57.175 55.803 0.053 0.000 0.862 156 Q CB -0.591 28.198 28.738 0.085 0.000 0.905 156 Q HN 0.429 nan 8.270 nan 0.000 0.429 157 Q N 0.530 120.310 119.800 -0.033 0.000 3.181 157 Q HA 0.245 4.585 4.340 -0.000 0.000 0.293 157 Q C -0.385 175.545 176.000 -0.116 0.000 1.406 157 Q CA -0.424 55.345 55.803 -0.057 0.000 1.026 157 Q CB -0.088 28.639 28.738 -0.019 0.000 1.630 157 Q HN 0.288 nan 8.270 nan 0.000 0.553 158 G N 2.391 111.069 108.800 -0.203 0.000 2.844 158 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.338 158 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.338 158 G C -0.689 174.065 174.900 -0.243 0.000 0.196 158 G CA 0.425 45.341 45.100 -0.306 0.000 1.215 158 G HN 0.394 nan 8.290 nan 0.000 0.383 159 L N 2.272 123.340 121.223 -0.258 0.000 2.434 159 L HA 0.765 5.105 4.340 -0.000 0.000 0.260 159 L C 0.588 177.400 176.870 -0.097 0.000 0.983 159 L CA -0.145 54.610 54.840 -0.141 0.000 0.820 159 L CB 1.820 43.851 42.059 -0.046 0.000 1.361 159 L HN 0.543 nan 8.230 nan 0.000 0.410 160 G N 2.027 110.799 108.800 -0.046 0.000 2.321 160 G HA2 0.344 4.304 3.960 -0.000 0.000 0.237 160 G HA3 0.344 4.304 3.960 -0.000 0.000 0.237 160 G C 0.785 175.774 174.900 0.149 0.000 1.282 160 G CA 0.263 45.390 45.100 0.045 0.000 0.886 160 G HN 1.151 nan 8.290 nan 0.000 0.528 161 A N 2.580 125.513 122.820 0.190 0.000 1.897 161 A HA 0.016 4.336 4.320 -0.000 0.000 0.215 161 A C 2.713 180.384 177.584 0.145 0.000 1.181 161 A CA 2.025 54.151 52.037 0.148 0.000 0.620 161 A CB -0.512 18.462 19.000 -0.044 0.000 0.821 161 A HN 0.610 nan 8.150 nan 0.000 0.443 162 S N -1.054 114.761 115.700 0.190 0.000 2.353 162 S HA -0.223 4.247 4.470 -0.000 0.000 0.222 162 S C 1.900 176.579 174.600 0.132 0.000 1.035 162 S CA 1.744 60.042 58.200 0.164 0.000 1.025 162 S CB -0.580 62.712 63.200 0.154 0.000 0.902 162 S HN 0.865 nan 8.310 nan 0.000 0.440 163 H N 1.474 120.580 119.070 0.060 0.000 2.362 163 H HA -0.126 4.430 4.556 -0.000 0.000 0.294 163 H C 1.761 177.112 175.328 0.038 0.000 1.113 163 H CA 2.089 58.162 56.048 0.041 0.000 1.253 163 H CB -0.490 29.290 29.762 0.030 0.000 1.363 163 H HN 0.392 nan 8.280 nan 0.000 0.494 164 I N 0.019 120.600 120.570 0.019 0.000 2.127 164 I HA -0.306 3.864 4.170 -0.000 0.000 0.241 164 I C 2.621 178.698 176.117 -0.065 0.000 1.075 164 I CA 1.707 62.986 61.300 -0.034 0.000 1.334 164 I CB -0.543 37.487 38.000 0.049 0.000 1.040 164 I HN 0.469 nan 8.210 nan 0.000 0.405 165 S N 0.112 115.805 115.700 -0.012 0.000 2.507 165 S HA -0.171 4.299 4.470 -0.000 0.000 0.235 165 S C 1.859 176.442 174.600 -0.028 0.000 0.988 165 S CA 0.791 58.989 58.200 -0.004 0.000 0.944 165 S CB -0.347 62.877 63.200 0.039 0.000 0.762 165 S HN 0.413 nan 8.310 nan 0.000 0.526 166 K N 0.886 121.246 120.400 -0.067 0.000 2.426 166 K HA 0.096 4.416 4.320 -0.000 0.000 0.193 166 K C 0.554 177.083 176.600 -0.117 0.000 1.028 166 K CA 0.912 57.153 56.287 -0.076 0.000 1.047 166 K CB 0.041 32.501 32.500 -0.066 0.000 0.821 166 K HN 0.514 nan 8.250 nan 0.000 0.513 167 T N -0.373 114.088 114.554 -0.153 0.000 3.023 167 T HA 0.208 4.558 4.350 -0.000 0.000 0.253 167 T C 1.055 175.713 174.700 -0.071 0.000 1.038 167 T CA -0.082 61.935 62.100 -0.140 0.000 0.962 167 T CB 0.311 69.054 68.868 -0.209 0.000 1.018 167 T HN 0.074 nan 8.240 nan 0.000 0.521 168 M N 0.669 120.238 119.600 -0.052 0.000 2.327 168 M HA 0.342 4.822 4.480 -0.000 0.000 0.365 168 M C -0.348 175.941 176.300 -0.018 0.000 0.992 168 M CA -0.202 55.081 55.300 -0.028 0.000 0.985 168 M CB 0.468 33.055 32.600 -0.021 0.000 1.673 168 M HN -0.100 nan 8.290 nan 0.000 0.586 169 N N 2.372 121.060 118.700 -0.020 0.000 2.725 169 N HA -0.158 4.582 4.740 -0.000 0.000 0.251 169 N C -0.909 174.600 175.510 -0.003 0.000 1.031 169 N CA 0.923 53.967 53.050 -0.010 0.000 0.720 169 N CB -1.237 37.245 38.487 -0.007 0.000 0.930 169 N HN 0.674 nan 8.380 nan 0.000 0.543 170 I N -4.400 116.170 120.570 -0.001 0.000 3.023 170 I HA 0.844 5.014 4.170 -0.000 0.000 0.312 170 I C 0.530 176.657 176.117 0.017 0.000 1.056 170 I CA -1.467 59.837 61.300 0.007 0.000 1.033 170 I CB 1.770 39.774 38.000 0.005 0.000 1.233 170 I HN 0.011 nan 8.210 nan 0.000 0.462 171 A N 2.433 125.267 122.820 0.022 0.000 2.425 171 A HA 0.331 4.651 4.320 -0.000 0.000 0.249 171 A C 1.238 178.857 177.584 0.057 0.000 1.084 171 A CA -0.276 51.781 52.037 0.033 0.000 0.781 171 A CB 0.469 19.485 19.000 0.027 0.000 1.019 171 A HN 0.942 nan 8.150 nan 0.000 0.490 172 R N 1.272 121.817 120.500 0.076 0.000 2.088 172 R HA -0.168 4.172 4.340 -0.000 0.000 0.232 172 R C 2.587 179.015 176.300 0.213 0.000 1.136 172 R CA 2.296 58.483 56.100 0.144 0.000 0.926 172 R CB -0.431 29.949 30.300 0.133 0.000 0.837 172 R HN 1.000 nan 8.270 nan 0.000 0.429 173 S N -0.122 115.650 115.700 0.120 0.000 2.381 173 S HA -0.234 4.236 4.470 -0.000 0.000 0.230 173 S C 1.967 176.650 174.600 0.139 0.000 1.052 173 S CA 2.186 60.444 58.200 0.097 0.000 1.068 173 S CB -1.218 61.989 63.200 0.011 0.000 0.918 173 S HN 0.430 nan 8.310 nan 0.000 0.448 174 T N 2.582 117.185 114.554 0.083 0.000 2.649 174 T HA -0.138 4.212 4.350 -0.000 0.000 0.268 174 T C 1.907 176.631 174.700 0.039 0.000 1.036 174 T CA 1.810 63.940 62.100 0.049 0.000 1.157 174 T CB -0.982 67.904 68.868 0.030 0.000 0.861 174 T HN 0.385 nan 8.240 nan 0.000 0.445 175 V N -0.061 119.883 119.914 0.049 0.000 2.343 175 V HA -0.190 3.930 4.120 -0.000 0.000 0.247 175 V C 2.114 178.120 176.094 -0.148 0.000 1.051 175 V CA 1.574 63.847 62.300 -0.045 0.000 1.036 175 V CB -0.968 30.818 31.823 -0.062 0.000 0.654 175 V HN 0.474 nan 8.190 nan 0.000 0.451 176 Y N 0.714 120.947 120.300 -0.112 0.000 2.163 176 Y HA -0.202 4.348 4.550 -0.000 0.000 0.288 176 Y C 2.581 178.386 175.900 -0.158 0.000 1.136 176 Y CA 2.056 60.051 58.100 -0.174 0.000 1.147 176 Y CB -0.468 37.919 38.460 -0.121 0.000 0.987 176 Y HN 0.153 nan 8.280 nan 0.000 0.509 177 K N 0.255 120.694 120.400 0.065 0.000 1.991 177 K HA -0.198 4.122 4.320 -0.000 0.000 0.212 177 K C 1.981 178.559 176.600 -0.037 0.000 1.049 177 K CA 2.017 58.309 56.287 0.007 0.000 0.932 177 K CB -0.618 31.890 32.500 0.014 0.000 0.717 177 K HN 0.070 nan 8.250 nan 0.000 0.441 178 V N 2.180 122.067 119.914 -0.045 0.000 2.236 178 V HA -0.358 3.762 4.120 -0.000 0.000 0.255 178 V C 2.354 178.393 176.094 -0.092 0.000 1.068 178 V CA 2.507 64.771 62.300 -0.059 0.000 1.044 178 V CB -0.729 31.059 31.823 -0.058 0.000 0.653 178 V HN 0.618 nan 8.190 nan 0.000 0.448 179 I N -1.686 118.784 120.570 -0.166 0.000 2.406 179 I HA -0.080 4.090 4.170 -0.000 0.000 0.249 179 I C 2.191 178.188 176.117 -0.201 0.000 1.122 179 I CA 1.921 63.084 61.300 -0.228 0.000 1.431 179 I CB -0.735 36.998 38.000 -0.445 0.000 1.087 179 I HN 0.212 nan 8.210 nan 0.000 0.424 180 N N 1.119 119.708 118.700 -0.185 0.000 2.520 180 N HA -0.203 4.537 4.740 -0.000 0.000 0.185 180 N C 1.680 177.149 175.510 -0.068 0.000 1.068 180 N CA 1.196 54.176 53.050 -0.117 0.000 0.911 180 N CB 0.039 38.482 38.487 -0.073 0.000 0.961 180 N HN 0.652 nan 8.380 nan 0.000 0.446 181 E N -0.730 119.432 120.200 -0.063 0.000 2.079 181 E HA 0.150 4.500 4.350 -0.000 0.000 0.191 181 E C 0.397 176.977 176.600 -0.033 0.000 0.961 181 E CA 0.325 56.702 56.400 -0.038 0.000 0.823 181 E CB 0.234 29.916 29.700 -0.029 0.000 0.789 181 E HN 0.031 nan 8.360 nan 0.000 0.459 182 S N 1.195 116.871 115.700 -0.041 0.000 2.677 182 S HA 0.220 4.690 4.470 -0.000 0.000 0.246 182 S C -0.432 174.154 174.600 -0.023 0.000 1.005 182 S CA -0.260 57.924 58.200 -0.027 0.000 1.062 182 S CB -0.148 63.037 63.200 -0.025 0.000 0.778 182 S HN 0.143 nan 8.310 nan 0.000 0.461 183 N N 0.000 118.685 118.700 -0.025 0.000 1.763 183 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 183 N CA 0.000 53.043 53.050 -0.011 0.000 0.885 183 N CB 0.000 38.479 38.487 -0.013 0.000 1.341 183 N HN 0.000 nan 8.380 nan 0.000 0.667