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 1z5n_1_A DATA FIRST_RESID -2 DATA SEQUENCE FSXMKIGIIG AMEEQVTLLR DKIENRQTIS LGGCEIYTGQ LNGTEVALLK DATA SEQUENCE SGIGKVAAAL GATLLLEHCK PDVIINTGSA GGLAPTLKVG DIVVSDEARY DATA SEQUENCE HDADVTAFGY EYGQLPGCPA GFKADDKLIA AAEACIAELN LNAVRGLIVS DATA SEQUENCE GDAFINGSVG LAKIRHNFPQ AIAVEMEATA IAHVCHNFNV PFVVVRAISD DATA SEQUENCE VADQQSHLSF DEFLAVAAKQ SSLMVESLVQ KLAHG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 F HA 0.000 nan 4.527 nan 0.000 0.279 -2 F C 0.000 175.798 175.800 -0.004 0.000 0.967 -2 F CA 0.000 58.004 58.000 0.007 0.000 1.383 -2 F CB 0.000 39.022 39.000 0.037 0.000 1.145 2 K N 5.291 125.673 120.400 -0.030 0.000 2.358 2 K HA 0.647 4.967 4.320 0.000 0.000 0.260 2 K C -1.753 174.834 176.600 -0.022 0.000 0.956 2 K CA -0.522 55.752 56.287 -0.022 0.000 0.834 2 K CB 1.181 33.670 32.500 -0.019 0.000 1.102 2 K HN 0.761 nan 8.250 nan 0.000 0.431 3 I N 3.154 123.713 120.570 -0.019 0.000 2.321 3 I HA 0.262 4.432 4.170 0.000 0.000 0.291 3 I C 0.675 176.792 176.117 0.001 0.000 0.998 3 I CA -0.783 60.510 61.300 -0.012 0.000 1.227 3 I CB 1.779 39.769 38.000 -0.017 0.000 1.368 3 I HN 0.664 nan 8.210 nan 0.000 0.466 4 G N 7.311 116.113 108.800 0.003 0.000 2.356 4 G HA2 0.685 4.645 3.960 0.000 0.000 0.298 4 G HA3 0.685 4.645 3.960 0.000 0.000 0.298 4 G C -0.591 174.321 174.900 0.020 0.000 1.145 4 G CA -0.376 44.728 45.100 0.007 0.000 0.850 4 G HN 0.519 nan 8.290 nan 0.000 0.487 5 I N 1.935 122.523 120.570 0.029 0.000 2.498 5 I HA 0.414 4.584 4.170 0.000 0.000 0.290 5 I C -0.572 175.570 176.117 0.042 0.000 1.032 5 I CA -0.648 60.675 61.300 0.038 0.000 1.073 5 I CB 2.261 40.287 38.000 0.044 0.000 1.251 5 I HN 0.204 nan 8.210 nan 0.000 0.426 6 I N 4.647 125.240 120.570 0.039 0.000 2.466 6 I HA 0.653 4.823 4.170 0.000 0.000 0.289 6 I C 0.099 176.242 176.117 0.043 0.000 1.026 6 I CA -0.410 60.911 61.300 0.034 0.000 1.078 6 I CB 2.134 40.140 38.000 0.011 0.000 1.249 6 I HN 0.664 nan 8.210 nan 0.000 0.429 7 G N 2.821 111.653 108.800 0.053 0.000 2.571 7 G HA2 0.622 4.582 3.960 0.000 0.000 0.304 7 G HA3 0.622 4.582 3.960 0.000 0.000 0.304 7 G C 0.118 175.055 174.900 0.062 0.000 1.314 7 G CA -0.125 45.011 45.100 0.060 0.000 0.975 7 G HN 0.699 nan 8.290 nan 0.000 0.485 8 A N 1.635 124.496 122.820 0.068 0.000 1.835 8 A HA 0.389 4.709 4.320 0.000 0.000 0.213 8 A C 1.323 178.951 177.584 0.074 0.000 1.210 8 A CA 0.771 52.849 52.037 0.068 0.000 0.605 8 A CB -0.359 18.689 19.000 0.081 0.000 0.860 8 A HN 0.602 nan 8.150 nan 0.000 0.447 9 M N -0.973 118.681 119.600 0.090 0.000 2.359 9 M HA 0.247 4.727 4.480 0.000 0.000 0.322 9 M C 0.890 177.233 176.300 0.071 0.000 1.166 9 M CA -0.249 55.103 55.300 0.085 0.000 1.067 9 M CB 1.174 33.840 32.600 0.111 0.000 1.523 9 M HN 0.417 nan 8.290 nan 0.000 0.467 10 E N 0.988 121.226 120.200 0.062 0.000 2.051 10 E HA -0.210 4.140 4.350 0.000 0.000 0.192 10 E C 1.571 178.188 176.600 0.028 0.000 0.991 10 E CA 1.518 57.948 56.400 0.050 0.000 0.799 10 E CB 0.234 29.961 29.700 0.044 0.000 0.748 10 E HN 0.623 nan 8.360 nan 0.000 0.449 11 E N 0.558 120.774 120.200 0.027 0.000 2.160 11 E HA -0.244 4.106 4.350 0.000 0.000 0.195 11 E C 1.751 178.355 176.600 0.007 0.000 0.991 11 E CA 1.100 57.504 56.400 0.008 0.000 0.810 11 E CB -0.521 29.180 29.700 0.002 0.000 0.742 11 E HN 0.430 nan 8.360 nan 0.000 0.466 12 Q N 0.535 120.352 119.800 0.028 0.000 2.436 12 Q HA -0.015 4.325 4.340 0.000 0.000 0.209 12 Q C 1.941 177.957 176.000 0.026 0.000 0.965 12 Q CA 1.280 57.101 55.803 0.030 0.000 0.910 12 Q CB 0.282 29.056 28.738 0.059 0.000 0.980 12 Q HN 0.382 nan 8.270 nan 0.000 0.491 13 V N -5.760 114.167 119.914 0.021 0.000 3.502 13 V HA 0.131 4.251 4.120 0.000 0.000 0.288 13 V C 1.739 177.807 176.094 -0.043 0.000 1.461 13 V CA 0.575 62.882 62.300 0.011 0.000 1.029 13 V CB 0.339 32.195 31.823 0.056 0.000 0.843 13 V HN 0.058 nan 8.190 nan 0.000 0.438 14 T N 1.051 115.577 114.554 -0.047 0.000 2.720 14 T HA -0.134 4.216 4.350 0.000 0.000 0.268 14 T C 1.799 176.451 174.700 -0.081 0.000 1.037 14 T CA 2.534 64.585 62.100 -0.081 0.000 1.144 14 T CB -0.452 68.385 68.868 -0.052 0.000 0.864 14 T HN 0.523 nan 8.240 nan 0.000 0.444 15 L N 0.191 121.384 121.223 -0.050 0.000 2.012 15 L HA -0.061 4.279 4.340 0.000 0.000 0.210 15 L C 2.679 179.521 176.870 -0.047 0.000 1.073 15 L CA 1.417 56.232 54.840 -0.042 0.000 0.748 15 L CB -0.517 41.527 42.059 -0.024 0.000 0.891 15 L HN 0.320 nan 8.230 nan 0.000 0.431 16 L N -0.721 120.476 121.223 -0.043 0.000 2.141 16 L HA -0.170 4.170 4.340 0.000 0.000 0.209 16 L C 2.770 179.599 176.870 -0.068 0.000 1.094 16 L CA 0.905 55.723 54.840 -0.037 0.000 0.763 16 L CB -0.478 41.573 42.059 -0.013 0.000 0.908 16 L HN 0.247 nan 8.230 nan 0.000 0.437 17 R N 0.282 120.701 120.500 -0.136 0.000 2.092 17 R HA -0.158 4.182 4.340 0.000 0.000 0.231 17 R C 1.482 177.675 176.300 -0.179 0.000 1.119 17 R CA 1.629 57.576 56.100 -0.255 0.000 0.970 17 R CB -0.062 29.927 30.300 -0.518 0.000 0.864 17 R HN 0.261 nan 8.270 nan 0.000 0.440 18 D N 0.265 120.588 120.400 -0.129 0.000 2.348 18 D HA -0.065 4.575 4.640 0.000 0.000 0.216 18 D C 1.115 177.384 176.300 -0.051 0.000 0.970 18 D CA 0.846 54.795 54.000 -0.084 0.000 0.889 18 D CB 0.186 40.946 40.800 -0.067 0.000 0.912 18 D HN 0.235 nan 8.370 nan 0.000 0.524 19 K N 0.081 120.454 120.400 -0.044 0.000 2.379 19 K HA 0.151 4.471 4.320 0.000 0.000 0.194 19 K C 0.669 177.262 176.600 -0.012 0.000 1.031 19 K CA -0.062 56.211 56.287 -0.022 0.000 1.037 19 K CB 0.910 33.401 32.500 -0.016 0.000 0.824 19 K HN 0.172 nan 8.250 nan 0.000 0.516 20 I N 3.137 123.697 120.570 -0.016 0.000 2.587 20 I HA -0.049 4.121 4.170 0.000 0.000 0.284 20 I C 0.116 176.240 176.117 0.012 0.000 1.134 20 I CA 0.233 61.536 61.300 0.006 0.000 1.410 20 I CB 0.254 38.264 38.000 0.018 0.000 1.392 20 I HN 0.028 nan 8.210 nan 0.000 0.545 21 E N 6.236 126.448 120.200 0.020 0.000 2.366 21 E HA 0.119 4.470 4.350 0.000 0.000 0.266 21 E C 0.096 176.713 176.600 0.029 0.000 1.051 21 E CA -0.413 56.000 56.400 0.022 0.000 0.884 21 E CB 0.282 29.997 29.700 0.025 0.000 1.006 21 E HN 0.462 nan 8.360 nan 0.000 0.417 22 N N 2.001 120.717 118.700 0.027 0.000 2.716 22 N HA -0.242 4.498 4.740 0.000 0.000 0.250 22 N C -0.511 175.023 175.510 0.040 0.000 1.033 22 N CA 0.764 53.833 53.050 0.031 0.000 0.727 22 N CB -0.866 37.640 38.487 0.031 0.000 0.950 22 N HN 0.506 nan 8.380 nan 0.000 0.541 23 R N 0.962 121.489 120.500 0.044 0.000 2.643 23 R HA 0.139 4.479 4.340 0.000 0.000 0.270 23 R C -0.015 176.331 176.300 0.078 0.000 1.061 23 R CA 0.514 56.655 56.100 0.069 0.000 1.107 23 R CB 0.620 30.961 30.300 0.067 0.000 0.999 23 R HN 0.245 nan 8.270 nan 0.000 0.460 24 Q N 1.010 120.871 119.800 0.101 0.000 2.416 24 Q HA 0.307 4.647 4.340 0.000 0.000 0.281 24 Q C -1.300 174.766 176.000 0.110 0.000 1.067 24 Q CA -0.865 54.990 55.803 0.086 0.000 0.809 24 Q CB 2.870 31.640 28.738 0.055 0.000 1.418 24 Q HN 0.539 nan 8.270 nan 0.000 0.411 25 T N 1.810 116.409 114.554 0.075 0.000 2.786 25 T HA 0.569 4.919 4.350 0.000 0.000 0.283 25 T C -0.382 174.286 174.700 -0.053 0.000 0.992 25 T CA -0.377 61.730 62.100 0.012 0.000 0.954 25 T CB 0.428 69.344 68.868 0.079 0.000 0.934 25 T HN 0.310 nan 8.240 nan 0.000 0.440 26 I N 2.416 122.909 120.570 -0.128 0.000 2.362 26 I HA 0.419 4.589 4.170 0.000 0.000 0.289 26 I C 0.233 176.255 176.117 -0.160 0.000 0.994 26 I CA -0.589 60.647 61.300 -0.106 0.000 1.158 26 I CB 1.746 39.706 38.000 -0.066 0.000 1.315 26 I HN 0.466 nan 8.210 nan 0.000 0.451 27 S N 7.513 123.139 115.700 -0.122 0.000 2.456 27 S HA 0.768 5.238 4.470 0.000 0.000 0.316 27 S C -0.789 173.740 174.600 -0.118 0.000 1.089 27 S CA -0.404 57.725 58.200 -0.119 0.000 1.101 27 S CB 0.536 63.688 63.200 -0.079 0.000 0.995 27 S HN 0.476 nan 8.310 nan 0.000 0.468 28 L N 2.971 124.117 121.223 -0.128 0.000 2.465 28 L HA 0.523 4.863 4.340 0.000 0.000 0.257 28 L C 0.964 177.773 176.870 -0.102 0.000 0.988 28 L CA -0.573 54.190 54.840 -0.128 0.000 0.827 28 L CB 1.768 43.714 42.059 -0.189 0.000 1.397 28 L HN 0.865 nan 8.230 nan 0.000 0.410 29 G N 1.120 109.869 108.800 -0.085 0.000 2.352 29 G HA2 -0.171 3.789 3.960 0.000 0.000 0.295 29 G HA3 -0.171 3.789 3.960 0.000 0.000 0.295 29 G C 0.946 175.812 174.900 -0.057 0.000 0.991 29 G CA 1.098 46.158 45.100 -0.067 0.000 0.796 29 G HN 1.658 nan 8.290 nan 0.000 0.511 30 G N -3.220 105.546 108.800 -0.056 0.000 2.141 30 G HA2 -0.136 3.824 3.960 0.000 0.000 0.242 30 G HA3 -0.136 3.824 3.960 0.000 0.000 0.242 30 G C 0.401 175.273 174.900 -0.047 0.000 0.982 30 G CA 0.553 45.626 45.100 -0.044 0.000 0.662 30 G HN 1.409 nan 8.290 nan 0.000 0.527 31 C N -0.596 118.664 119.300 -0.066 0.000 2.719 31 C HA 0.845 5.305 4.460 0.000 0.000 0.327 31 C C 0.225 175.146 174.990 -0.116 0.000 1.238 31 C CA -0.762 58.211 59.018 -0.075 0.000 1.727 31 C CB 2.018 29.711 27.740 -0.079 0.000 2.256 31 C HN 0.553 nan 8.230 nan 0.000 0.489 32 E N 0.659 120.766 120.200 -0.155 0.000 2.210 32 E HA 0.701 5.051 4.350 0.000 0.000 0.266 32 E C -1.552 174.763 176.600 -0.475 0.000 0.883 32 E CA -0.275 55.942 56.400 -0.306 0.000 0.761 32 E CB 1.102 30.633 29.700 -0.282 0.000 1.156 32 E HN 0.533 nan 8.360 nan 0.000 0.412 33 I N 4.419 124.677 120.570 -0.519 0.000 2.418 33 I HA 0.276 4.446 4.170 0.000 0.000 0.287 33 I C -1.195 174.618 176.117 -0.507 0.000 1.008 33 I CA -0.768 60.277 61.300 -0.426 0.000 1.104 33 I CB 1.010 38.911 38.000 -0.165 0.000 1.264 33 I HN 0.517 nan 8.210 nan 0.000 0.438 34 Y N 4.094 124.402 120.300 0.013 0.000 2.335 34 Y HA 0.444 4.994 4.550 0.000 0.000 0.339 34 Y C 0.879 176.787 175.900 0.015 0.000 0.987 34 Y CA -0.798 57.310 58.100 0.013 0.000 1.140 34 Y CB 1.436 39.902 38.460 0.010 0.000 1.173 34 Y HN 0.481 nan 8.280 nan 0.000 0.486 35 T N -0.044 114.585 114.554 0.125 0.000 2.940 35 T HA 0.953 5.303 4.350 0.000 0.000 0.288 35 T C 0.281 175.030 174.700 0.083 0.000 1.033 35 T CA -0.226 61.922 62.100 0.081 0.000 1.033 35 T CB 1.983 70.879 68.868 0.046 0.000 1.079 35 T HN 1.061 nan 8.240 nan 0.000 0.496 36 G N 0.856 109.692 108.800 0.060 0.000 2.356 36 G HA2 0.428 4.388 3.960 0.000 0.000 0.266 36 G HA3 0.428 4.388 3.960 0.000 0.000 0.266 36 G C -2.198 172.728 174.900 0.044 0.000 1.312 36 G CA -0.900 44.231 45.100 0.052 0.000 0.922 36 G HN 0.849 nan 8.290 nan 0.000 0.480 37 Q N -1.177 118.648 119.800 0.041 0.000 2.387 37 Q HA 0.801 5.141 4.340 0.000 0.000 0.273 37 Q C -1.079 174.941 176.000 0.033 0.000 1.089 37 Q CA -0.594 55.233 55.803 0.039 0.000 0.824 37 Q CB 2.666 31.432 28.738 0.046 0.000 1.367 37 Q HN 0.608 nan 8.270 nan 0.000 0.443 38 L N 2.640 123.882 121.223 0.031 0.000 2.401 38 L HA 0.466 4.806 4.340 0.000 0.000 0.263 38 L C -1.256 175.632 176.870 0.030 0.000 1.004 38 L CA 0.081 54.935 54.840 0.025 0.000 0.881 38 L CB 0.302 42.373 42.059 0.020 0.000 1.219 38 L HN 0.737 nan 8.230 nan 0.000 0.441 39 N N 3.558 122.276 118.700 0.031 0.000 2.780 39 N HA -0.143 4.597 4.740 0.000 0.000 0.247 39 N C 0.944 176.488 175.510 0.058 0.000 1.076 39 N CA 1.170 54.241 53.050 0.035 0.000 0.688 39 N CB -1.217 37.291 38.487 0.035 0.000 0.957 39 N HN 1.099 nan 8.380 nan 0.000 0.551 40 G N -2.295 106.543 108.800 0.062 0.000 2.189 40 G HA2 -0.354 3.606 3.960 0.000 0.000 0.267 40 G HA3 -0.354 3.606 3.960 0.000 0.000 0.267 40 G C 0.224 175.184 174.900 0.100 0.000 0.975 40 G CA 0.878 46.035 45.100 0.095 0.000 0.644 40 G HN 0.547 nan 8.290 nan 0.000 0.537 41 T N 0.751 115.343 114.554 0.064 0.000 2.767 41 T HA 0.502 4.852 4.350 0.000 0.000 0.284 41 T C 0.016 174.726 174.700 0.016 0.000 0.973 41 T CA -0.272 61.839 62.100 0.018 0.000 0.996 41 T CB 1.876 70.731 68.868 -0.021 0.000 0.927 41 T HN 0.372 nan 8.240 nan 0.000 0.456 42 E N 3.155 123.362 120.200 0.012 0.000 2.415 42 E HA 0.280 4.630 4.350 0.000 0.000 0.260 42 E C -0.256 176.349 176.600 0.008 0.000 1.016 42 E CA -0.219 56.192 56.400 0.017 0.000 0.924 42 E CB 0.072 29.782 29.700 0.016 0.000 0.961 42 E HN 0.480 nan 8.360 nan 0.000 0.459 43 V N 1.060 120.986 119.914 0.020 0.000 3.102 43 V HA 0.973 5.093 4.120 0.000 0.000 0.312 43 V C -0.627 175.487 176.094 0.033 0.000 1.135 43 V CA -0.784 61.529 62.300 0.022 0.000 1.022 43 V CB 1.903 33.743 31.823 0.028 0.000 1.056 43 V HN 0.708 nan 8.190 nan 0.000 0.436 44 A N 2.710 125.550 122.820 0.033 0.000 2.457 44 A HA 0.760 5.080 4.320 0.000 0.000 0.283 44 A C -1.232 176.385 177.584 0.054 0.000 1.166 44 A CA -0.363 51.698 52.037 0.040 0.000 0.740 44 A CB 1.110 20.118 19.000 0.013 0.000 1.181 44 A HN 1.432 nan 8.150 nan 0.000 0.446 45 L N 3.510 124.797 121.223 0.106 0.000 2.262 45 L HA 0.703 5.043 4.340 0.000 0.000 0.288 45 L C -0.828 176.132 176.870 0.151 0.000 1.035 45 L CA -0.440 54.490 54.840 0.149 0.000 0.820 45 L CB 0.990 43.179 42.059 0.217 0.000 1.204 45 L HN 0.674 nan 8.230 nan 0.000 0.424 46 L N 5.118 126.387 121.223 0.075 0.000 2.307 46 L HA 0.519 4.859 4.340 0.000 0.000 0.284 46 L C -0.460 176.448 176.870 0.064 0.000 1.023 46 L CA -0.497 54.354 54.840 0.018 0.000 0.810 46 L CB 0.981 43.026 42.059 -0.023 0.000 1.231 46 L HN 0.682 nan 8.230 nan 0.000 0.423 47 K N 2.599 123.039 120.400 0.068 0.000 2.281 47 K HA 0.228 4.548 4.320 0.000 0.000 0.272 47 K C 0.702 177.321 176.600 0.031 0.000 1.048 47 K CA 0.076 56.418 56.287 0.091 0.000 0.898 47 K CB 1.158 33.751 32.500 0.154 0.000 1.128 47 K HN 0.823 nan 8.250 nan 0.000 0.460 48 S N 2.714 118.429 115.700 0.025 0.000 2.458 48 S HA 0.217 4.687 4.470 0.000 0.000 0.223 48 S C 0.863 175.467 174.600 0.007 0.000 1.019 48 S CA 0.337 58.539 58.200 0.004 0.000 0.937 48 S CB -0.248 62.951 63.200 -0.002 0.000 0.788 48 S HN 0.956 nan 8.310 nan 0.000 0.511 49 G N 0.606 109.420 108.800 0.024 0.000 2.663 49 G HA2 -0.042 3.918 3.960 0.000 0.000 0.686 49 G HA3 -0.042 3.918 3.960 0.000 0.000 0.686 49 G C -0.775 174.141 174.900 0.026 0.000 1.288 49 G CA -0.556 44.557 45.100 0.022 0.000 0.836 49 G HN 0.486 nan 8.290 nan 0.000 0.584 50 I N 1.613 122.199 120.570 0.027 0.000 2.532 50 I HA 0.581 4.751 4.170 0.000 0.000 0.292 50 I C 1.164 177.293 176.117 0.019 0.000 1.014 50 I CA 0.978 62.297 61.300 0.033 0.000 1.340 50 I CB 1.177 39.197 38.000 0.034 0.000 1.422 50 I HN 2.128 nan 8.210 nan 0.000 0.528 51 G N 4.563 113.378 108.800 0.025 0.000 2.663 51 G HA2 -0.165 3.795 3.960 0.000 0.000 0.686 51 G HA3 -0.165 3.795 3.960 0.000 0.000 0.686 51 G C 0.108 175.010 174.900 0.003 0.000 1.288 51 G CA -0.543 44.565 45.100 0.013 0.000 0.836 51 G HN 0.642 nan 8.290 nan 0.000 0.584 52 K N -0.378 120.019 120.400 -0.005 0.000 2.026 52 K HA -0.013 4.307 4.320 0.000 0.000 0.208 52 K C 2.613 179.192 176.600 -0.036 0.000 1.048 52 K CA 1.752 58.034 56.287 -0.007 0.000 0.929 52 K CB -0.250 32.236 32.500 -0.024 0.000 0.713 52 K HN 0.324 nan 8.250 nan 0.000 0.439 53 V N 1.494 121.380 119.914 -0.047 0.000 2.427 53 V HA -0.203 3.917 4.120 0.000 0.000 0.248 53 V C 2.371 178.438 176.094 -0.045 0.000 1.051 53 V CA 1.874 64.141 62.300 -0.055 0.000 1.048 53 V CB -0.570 31.221 31.823 -0.053 0.000 0.666 53 V HN 0.342 nan 8.190 nan 0.000 0.456 54 A N 0.167 122.967 122.820 -0.033 0.000 1.873 54 A HA -0.078 4.242 4.320 0.000 0.000 0.215 54 A C 2.437 180.002 177.584 -0.032 0.000 1.186 54 A CA 1.948 53.968 52.037 -0.028 0.000 0.616 54 A CB -0.803 18.188 19.000 -0.015 0.000 0.823 54 A HN 0.541 nan 8.150 nan 0.000 0.442 55 A N -0.159 122.644 122.820 -0.029 0.000 1.933 55 A HA 0.156 4.476 4.320 0.000 0.000 0.218 55 A C 2.484 180.033 177.584 -0.059 0.000 1.175 55 A CA 2.105 54.121 52.037 -0.036 0.000 0.628 55 A CB -0.961 18.022 19.000 -0.029 0.000 0.814 55 A HN 1.029 nan 8.150 nan 0.000 0.444 56 A N -0.316 122.464 122.820 -0.067 0.000 1.902 56 A HA -0.047 4.273 4.320 0.000 0.000 0.217 56 A C 2.219 179.759 177.584 -0.072 0.000 1.181 56 A CA 1.453 53.437 52.037 -0.088 0.000 0.623 56 A CB -0.640 18.294 19.000 -0.111 0.000 0.818 56 A HN 0.599 nan 8.150 nan 0.000 0.443 57 L N -0.573 120.614 121.223 -0.061 0.000 2.012 57 L HA -0.126 4.214 4.340 0.000 0.000 0.210 57 L C 2.506 179.339 176.870 -0.061 0.000 1.073 57 L CA 1.806 56.614 54.840 -0.054 0.000 0.748 57 L CB -0.671 41.360 42.059 -0.048 0.000 0.891 57 L HN 0.419 nan 8.230 nan 0.000 0.431 58 G N -1.116 107.648 108.800 -0.060 0.000 2.402 58 G HA2 -0.255 3.705 3.960 0.000 0.000 0.216 58 G HA3 -0.255 3.705 3.960 0.000 0.000 0.216 58 G C 1.630 176.482 174.900 -0.081 0.000 1.162 58 G CA 0.678 45.739 45.100 -0.065 0.000 0.777 58 G HN 0.581 nan 8.290 nan 0.000 0.539 59 A N 0.335 123.103 122.820 -0.086 0.000 1.933 59 A HA -0.025 4.295 4.320 0.000 0.000 0.218 59 A C 2.524 180.002 177.584 -0.177 0.000 1.175 59 A CA 2.467 54.435 52.037 -0.114 0.000 0.628 59 A CB -0.893 18.041 19.000 -0.109 0.000 0.814 59 A HN 0.303 nan 8.150 nan 0.000 0.444 60 T N 0.412 114.878 114.554 -0.147 0.000 2.777 60 T HA -0.060 4.290 4.350 0.000 0.000 0.266 60 T C 1.821 176.410 174.700 -0.185 0.000 1.040 60 T CA 1.410 63.401 62.100 -0.181 0.000 1.141 60 T CB -0.361 68.490 68.868 -0.030 0.000 0.868 60 T HN 0.370 nan 8.240 nan 0.000 0.444 61 L N 0.262 121.417 121.223 -0.114 0.000 2.046 61 L HA -0.057 4.283 4.340 0.000 0.000 0.208 61 L C 2.459 179.287 176.870 -0.071 0.000 1.077 61 L CA 0.794 55.582 54.840 -0.087 0.000 0.747 61 L CB -0.540 41.464 42.059 -0.092 0.000 0.896 61 L HN 0.207 nan 8.230 nan 0.000 0.432 62 L N -0.314 120.853 121.223 -0.094 0.000 2.017 62 L HA -0.212 4.128 4.340 0.000 0.000 0.208 62 L C 2.316 179.112 176.870 -0.123 0.000 1.073 62 L CA 1.722 56.517 54.840 -0.075 0.000 0.745 62 L CB -0.379 41.633 42.059 -0.078 0.000 0.894 62 L HN 0.091 nan 8.230 nan 0.000 0.432 63 L N -0.901 120.170 121.223 -0.254 0.000 1.976 63 L HA -0.210 4.130 4.340 0.000 0.000 0.209 63 L C 2.591 179.284 176.870 -0.295 0.000 1.071 63 L CA 1.669 56.285 54.840 -0.374 0.000 0.746 63 L CB -0.756 40.808 42.059 -0.824 0.000 0.890 63 L HN 0.294 nan 8.230 nan 0.000 0.432 64 E N -0.330 119.683 120.200 -0.311 0.000 2.097 64 E HA -0.301 4.049 4.350 0.000 0.000 0.196 64 E C 2.034 178.640 176.600 0.011 0.000 1.000 64 E CA 1.884 58.228 56.400 -0.093 0.000 0.804 64 E CB -0.048 29.636 29.700 -0.026 0.000 0.740 64 E HN 0.495 nan 8.360 nan 0.000 0.454 65 H N -2.174 116.840 119.070 -0.094 0.000 2.439 65 H HA 0.207 4.763 4.556 0.000 0.000 0.299 65 H C 1.336 176.631 175.328 -0.056 0.000 1.033 65 H CA 1.367 57.377 56.048 -0.062 0.000 1.348 65 H CB -0.057 29.667 29.762 -0.063 0.000 1.449 65 H HN 0.243 nan 8.280 nan 0.000 0.544 66 C N 1.452 120.696 119.300 -0.093 0.000 2.926 66 C HA 0.192 4.652 4.460 0.000 0.000 0.272 66 C C 0.275 175.205 174.990 -0.099 0.000 1.249 66 C CA -0.289 58.650 59.018 -0.133 0.000 1.691 66 C CB -0.237 27.475 27.740 -0.047 0.000 1.983 66 C HN 0.494 nan 8.230 nan 0.000 0.615 67 K N 0.321 120.667 120.400 -0.089 0.000 3.177 67 K HA -0.172 4.148 4.320 0.000 0.000 0.266 67 K C -2.263 174.309 176.600 -0.046 0.000 0.937 67 K CA 0.605 56.854 56.287 -0.064 0.000 0.702 67 K CB -1.792 30.678 32.500 -0.049 0.000 1.365 67 K HN 0.477 nan 8.250 nan 0.000 0.466 68 P HA 0.039 nan 4.420 nan 0.000 0.269 68 P C 0.560 177.850 177.300 -0.016 0.000 1.215 68 P CA -0.038 63.044 63.100 -0.029 0.000 0.780 68 P CB 0.688 32.373 31.700 -0.026 0.000 0.898 69 D N -0.075 120.318 120.400 -0.012 0.000 2.149 69 D HA -0.021 4.619 4.640 0.000 0.000 0.201 69 D C 0.936 177.240 176.300 0.005 0.000 0.972 69 D CA 1.519 55.516 54.000 -0.005 0.000 0.835 69 D CB 0.302 41.093 40.800 -0.014 0.000 0.966 69 D HN 0.317 nan 8.370 nan 0.000 0.476 70 V N -2.154 117.762 119.914 0.005 0.000 3.181 70 V HA 0.544 4.664 4.120 0.000 0.000 0.308 70 V C -0.943 175.169 176.094 0.031 0.000 1.214 70 V CA -1.079 61.233 62.300 0.021 0.000 1.053 70 V CB 3.073 34.898 31.823 0.004 0.000 1.069 70 V HN -0.182 nan 8.190 nan 0.000 0.441 71 I N 2.135 122.744 120.570 0.066 0.000 2.466 71 I HA 0.540 4.710 4.170 0.000 0.000 0.289 71 I C -0.895 175.283 176.117 0.101 0.000 1.026 71 I CA -0.404 60.941 61.300 0.076 0.000 1.078 71 I CB 1.927 39.982 38.000 0.092 0.000 1.249 71 I HN 0.615 nan 8.210 nan 0.000 0.429 72 I N 5.795 126.407 120.570 0.070 0.000 2.362 72 I HA 0.294 4.464 4.170 0.000 0.000 0.289 72 I C 0.184 176.344 176.117 0.073 0.000 0.994 72 I CA -0.436 60.907 61.300 0.073 0.000 1.158 72 I CB 1.652 39.678 38.000 0.043 0.000 1.315 72 I HN 0.539 nan 8.210 nan 0.000 0.451 73 N N 4.685 123.442 118.700 0.095 0.000 2.425 73 N HA 0.316 5.056 4.740 0.000 0.000 0.268 73 N C -0.845 174.704 175.510 0.066 0.000 0.991 73 N CA 0.020 53.112 53.050 0.070 0.000 0.931 73 N CB 1.537 40.063 38.487 0.064 0.000 1.130 73 N HN 0.571 nan 8.380 nan 0.000 0.493 74 T N 1.672 116.259 114.554 0.056 0.000 2.807 74 T HA 0.843 5.193 4.350 0.000 0.000 0.277 74 T C 0.029 174.765 174.700 0.059 0.000 1.006 74 T CA 0.481 62.612 62.100 0.053 0.000 1.006 74 T CB 1.303 70.197 68.868 0.044 0.000 1.274 74 T HN 0.840 nan 8.240 nan 0.000 0.569 75 G N 1.045 109.880 108.800 0.059 0.000 2.270 75 G HA2 0.296 4.256 3.960 0.000 0.000 0.268 75 G HA3 0.296 4.256 3.960 0.000 0.000 0.268 75 G C -0.475 174.474 174.900 0.081 0.000 1.312 75 G CA 0.142 45.286 45.100 0.075 0.000 1.050 75 G HN 1.472 nan 8.290 nan 0.000 0.474 76 S N -0.770 115.004 115.700 0.123 0.000 2.766 76 S HA 1.055 5.525 4.470 0.000 0.000 0.307 76 S C 0.038 174.738 174.600 0.166 0.000 1.121 76 S CA 0.613 58.894 58.200 0.134 0.000 0.980 76 S CB 1.847 65.128 63.200 0.135 0.000 1.159 76 S HN 2.651 nan 8.310 nan 0.000 0.546 77 A N -0.477 122.437 122.820 0.157 0.000 2.601 77 A HA 0.778 5.098 4.320 0.000 0.000 0.291 77 A C -0.259 177.385 177.584 0.101 0.000 1.075 77 A CA -0.485 51.625 52.037 0.120 0.000 0.671 77 A CB 0.629 19.671 19.000 0.071 0.000 1.277 77 A HN 1.548 nan 8.150 nan 0.000 0.417 78 G N 0.001 108.822 108.800 0.035 0.000 2.338 78 G HA2 0.563 4.523 3.960 0.000 0.000 0.298 78 G HA3 0.563 4.523 3.960 0.000 0.000 0.298 78 G C 0.330 175.225 174.900 -0.007 0.000 1.140 78 G CA 0.252 45.351 45.100 -0.002 0.000 0.860 78 G HN 1.342 nan 8.290 nan 0.000 0.470 79 G N 0.602 109.402 108.800 0.001 0.000 2.403 79 G HA2 0.435 4.395 3.960 0.000 0.000 0.259 79 G HA3 0.435 4.395 3.960 0.000 0.000 0.259 79 G C 0.590 175.483 174.900 -0.012 0.000 1.244 79 G CA -0.492 44.605 45.100 -0.005 0.000 0.849 79 G HN 0.549 nan 8.290 nan 0.000 0.532 80 L N 1.557 122.775 121.223 -0.009 0.000 2.685 80 L HA 0.307 4.647 4.340 0.000 0.000 0.235 80 L C 1.778 178.649 176.870 0.002 0.000 1.070 80 L CA 0.012 54.847 54.840 -0.007 0.000 0.888 80 L CB 0.100 42.154 42.059 -0.007 0.000 1.203 80 L HN 0.565 nan 8.230 nan 0.000 0.499 81 A N 1.450 124.271 122.820 0.003 0.000 2.440 81 A HA 0.293 4.613 4.320 0.000 0.000 0.251 81 A C -1.305 176.280 177.584 0.001 0.000 1.089 81 A CA -1.027 51.013 52.037 0.005 0.000 0.779 81 A CB -0.147 18.856 19.000 0.006 0.000 1.022 81 A HN 0.013 nan 8.150 nan 0.000 0.492 82 P HA -0.210 nan 4.420 nan 0.000 0.216 82 P C 1.142 178.439 177.300 -0.004 0.000 1.154 82 P CA 2.275 65.375 63.100 -0.000 0.000 0.865 82 P CB -0.328 31.373 31.700 0.002 0.000 0.789 83 T N -3.497 111.055 114.554 -0.004 0.000 3.252 83 T HA 0.201 4.551 4.350 0.000 0.000 0.250 83 T C 0.794 175.486 174.700 -0.013 0.000 1.123 83 T CA -0.188 61.907 62.100 -0.008 0.000 1.006 83 T CB -0.811 68.053 68.868 -0.006 0.000 0.992 83 T HN -0.035 nan 8.240 nan 0.000 0.547 84 L N 1.529 122.744 121.223 -0.014 0.000 2.305 84 L HA 0.504 4.844 4.340 0.000 0.000 0.281 84 L C 0.335 177.184 176.870 -0.034 0.000 1.085 84 L CA -0.578 54.250 54.840 -0.021 0.000 0.813 84 L CB 1.117 43.167 42.059 -0.015 0.000 1.157 84 L HN 0.086 nan 8.230 nan 0.000 0.436 85 K N 1.948 122.319 120.400 -0.049 0.000 2.340 85 K HA 0.469 4.789 4.320 0.000 0.000 0.244 85 K C -0.993 175.537 176.600 -0.116 0.000 0.973 85 K CA -1.061 55.178 56.287 -0.079 0.000 0.828 85 K CB 2.599 35.053 32.500 -0.076 0.000 1.226 85 K HN 0.148 nan 8.250 nan 0.000 0.437 86 V N 1.806 121.601 119.914 -0.198 0.000 2.681 86 V HA -0.036 4.084 4.120 0.000 0.000 0.306 86 V C 1.401 177.361 176.094 -0.224 0.000 1.077 86 V CA 2.219 64.342 62.300 -0.294 0.000 1.224 86 V CB 0.088 31.494 31.823 -0.695 0.000 0.879 86 V HN 1.188 nan 8.190 nan 0.000 0.494 87 G N 3.912 112.627 108.800 -0.141 0.000 2.308 87 G HA2 -0.195 3.765 3.960 0.000 0.000 0.221 87 G HA3 -0.195 3.765 3.960 0.000 0.000 0.221 87 G C 0.018 174.890 174.900 -0.047 0.000 1.032 87 G CA 0.038 45.090 45.100 -0.081 0.000 0.623 87 G HN 0.675 nan 8.290 nan 0.000 0.506 88 D N 1.565 121.936 120.400 -0.050 0.000 2.419 88 D HA 0.397 5.038 4.640 0.000 0.000 0.236 88 D C 1.085 177.377 176.300 -0.014 0.000 1.165 88 D CA 0.124 54.107 54.000 -0.029 0.000 0.882 88 D CB 0.578 41.360 40.800 -0.030 0.000 1.201 88 D HN 0.248 nan 8.370 nan 0.000 0.443 89 I N 1.233 121.798 120.570 -0.007 0.000 2.440 89 I HA 0.187 4.357 4.170 0.000 0.000 0.294 89 I C 0.310 176.430 176.117 0.006 0.000 0.995 89 I CA -0.760 60.541 61.300 0.002 0.000 1.306 89 I CB 1.008 39.010 38.000 0.003 0.000 1.407 89 I HN 0.073 nan 8.210 nan 0.000 0.501 90 V N 4.625 124.547 119.914 0.013 0.000 2.540 90 V HA 0.733 4.854 4.120 0.000 0.000 0.302 90 V C -0.478 175.630 176.094 0.023 0.000 1.035 90 V CA -0.649 61.661 62.300 0.017 0.000 0.873 90 V CB 1.750 33.586 31.823 0.021 0.000 0.992 90 V HN 0.382 nan 8.190 nan 0.000 0.428 91 V N 4.012 123.937 119.914 0.019 0.000 2.495 91 V HA 0.619 4.739 4.120 0.000 0.000 0.298 91 V C 0.540 176.648 176.094 0.025 0.000 1.031 91 V CA -0.076 62.236 62.300 0.020 0.000 0.871 91 V CB 2.039 33.866 31.823 0.006 0.000 0.988 91 V HN 1.210 nan 8.190 nan 0.000 0.432 92 S N 1.701 117.425 115.700 0.040 0.000 2.548 92 S HA 0.275 4.745 4.470 0.000 0.000 0.277 92 S C 0.228 174.838 174.600 0.017 0.000 1.315 92 S CA -0.389 57.844 58.200 0.056 0.000 1.050 92 S CB 1.410 64.691 63.200 0.135 0.000 0.918 92 S HN 0.704 nan 8.310 nan 0.000 0.497 93 D N 0.977 121.392 120.400 0.025 0.000 2.324 93 D HA 0.242 4.882 4.640 0.000 0.000 0.212 93 D C 0.462 176.779 176.300 0.030 0.000 0.984 93 D CA 0.700 54.704 54.000 0.006 0.000 0.885 93 D CB 0.341 41.151 40.800 0.017 0.000 0.996 93 D HN 0.861 nan 8.370 nan 0.000 0.505 94 E N -1.064 119.187 120.200 0.084 0.000 2.409 94 E HA 0.558 4.908 4.350 0.000 0.000 0.280 94 E C -1.987 174.707 176.600 0.156 0.000 1.079 94 E CA -0.792 55.694 56.400 0.144 0.000 0.840 94 E CB 1.660 31.411 29.700 0.085 0.000 1.309 94 E HN -0.105 nan 8.360 nan 0.000 0.447 95 A N 2.642 125.573 122.820 0.184 0.000 2.398 95 A HA 0.810 5.130 4.320 0.000 0.000 0.301 95 A C -1.118 176.465 177.584 -0.001 0.000 1.041 95 A CA -0.581 51.500 52.037 0.073 0.000 0.711 95 A CB 1.404 20.431 19.000 0.046 0.000 1.240 95 A HN 0.521 nan 8.150 nan 0.000 0.420 96 R N 0.641 121.065 120.500 -0.127 0.000 2.771 96 R HA 0.428 4.768 4.340 0.000 0.000 0.274 96 R C -1.619 174.527 176.300 -0.258 0.000 0.987 96 R CA -0.634 55.348 56.100 -0.196 0.000 0.908 96 R CB 1.945 32.147 30.300 -0.165 0.000 1.213 96 R HN 0.740 nan 8.270 nan 0.000 0.468 97 Y N 1.666 121.928 120.300 -0.063 0.000 2.359 97 Y HA 0.016 4.566 4.550 0.000 0.000 0.334 97 Y C 1.542 177.368 175.900 -0.123 0.000 1.058 97 Y CA -0.081 57.952 58.100 -0.111 0.000 1.244 97 Y CB 0.660 39.082 38.460 -0.063 0.000 1.187 97 Y HN 0.765 nan 8.280 nan 0.000 0.510 98 H N -1.136 117.968 119.070 0.057 0.000 2.548 98 H HA 0.031 4.587 4.556 0.000 0.000 0.265 98 H C 0.274 175.846 175.328 0.406 0.000 0.969 98 H CA 0.605 56.783 56.048 0.218 0.000 1.155 98 H CB 0.125 29.940 29.762 0.089 0.000 1.394 98 H HN 0.587 nan 8.280 nan 0.000 0.570 99 D N 0.352 120.700 120.400 -0.087 0.000 2.538 99 D HA 0.280 4.920 4.640 0.000 0.000 0.231 99 D C 0.129 176.381 176.300 -0.080 0.000 1.229 99 D CA -0.344 53.645 54.000 -0.019 0.000 0.828 99 D CB -0.218 40.484 40.800 -0.164 0.000 1.035 99 D HN 0.433 nan 8.370 nan 0.000 0.495 100 A N 0.302 123.047 122.820 -0.124 0.000 2.292 100 A HA 0.556 4.876 4.320 0.000 0.000 0.319 100 A C -0.926 176.447 177.584 -0.350 0.000 1.206 100 A CA -0.621 51.296 52.037 -0.200 0.000 0.835 100 A CB 1.072 19.991 19.000 -0.134 0.000 1.164 100 A HN 0.083 nan 8.150 nan 0.000 0.505 101 D N 2.474 122.738 120.400 -0.227 0.000 2.323 101 D HA 0.326 4.966 4.640 0.000 0.000 0.242 101 D C -0.827 175.465 176.300 -0.014 0.000 1.347 101 D CA -0.182 53.694 54.000 -0.207 0.000 0.988 101 D CB 1.332 42.090 40.800 -0.069 0.000 1.314 101 D HN 0.141 nan 8.370 nan 0.000 0.564 102 V N 3.278 123.221 119.914 0.047 0.000 2.915 102 V HA 0.066 4.186 4.120 0.000 0.000 0.364 102 V C 2.079 178.374 176.094 0.335 0.000 1.354 102 V CA 0.431 62.860 62.300 0.215 0.000 1.213 102 V CB 0.004 31.908 31.823 0.135 0.000 1.268 102 V HN 0.679 nan 8.190 nan 0.000 0.557 103 T N -1.363 113.315 114.554 0.206 0.000 2.897 103 T HA -0.172 4.178 4.350 0.000 0.000 0.271 103 T C 1.941 176.713 174.700 0.119 0.000 1.084 103 T CA 1.506 63.715 62.100 0.182 0.000 1.123 103 T CB -0.149 68.827 68.868 0.180 0.000 0.865 103 T HN 0.534 nan 8.240 nan 0.000 0.496 104 A N 0.587 123.457 122.820 0.082 0.000 2.070 104 A HA 0.186 4.506 4.320 0.000 0.000 0.220 104 A C 1.496 178.914 177.584 -0.278 0.000 1.159 104 A CA 0.723 52.687 52.037 -0.121 0.000 0.656 104 A CB -0.844 18.026 19.000 -0.216 0.000 0.800 104 A HN 0.593 nan 8.150 nan 0.000 0.453 105 F N -1.126 118.885 119.950 0.102 0.000 2.639 105 F HA 0.403 4.930 4.527 0.000 0.000 0.302 105 F C 1.585 177.292 175.800 -0.153 0.000 1.097 105 F CA 0.391 58.421 58.000 0.050 0.000 1.294 105 F CB 0.395 39.526 39.000 0.218 0.000 1.027 105 F HN 0.295 nan 8.300 nan 0.000 0.550 106 G N -0.363 108.442 108.800 0.009 0.000 2.137 106 G HA2 -0.313 3.647 3.960 0.000 0.000 0.237 106 G HA3 -0.313 3.647 3.960 0.000 0.000 0.237 106 G C -0.204 174.556 174.900 -0.234 0.000 1.002 106 G CA -0.457 44.573 45.100 -0.117 0.000 0.702 106 G HN 0.287 nan 8.290 nan 0.000 0.515 107 Y N 0.223 120.577 120.300 0.090 0.000 2.335 107 Y HA 0.538 5.088 4.550 0.000 0.000 0.323 107 Y C 0.989 176.918 175.900 0.049 0.000 1.224 107 Y CA -0.643 57.491 58.100 0.056 0.000 1.241 107 Y CB 0.762 39.252 38.460 0.049 0.000 1.235 107 Y HN 0.261 nan 8.280 nan 0.000 0.492 108 E N 1.221 121.532 120.200 0.184 0.000 2.398 108 E HA -0.040 4.310 4.350 0.000 0.000 0.263 108 E C -1.154 175.539 176.600 0.155 0.000 1.046 108 E CA -0.368 56.113 56.400 0.136 0.000 0.908 108 E CB 0.431 30.192 29.700 0.102 0.000 0.963 108 E HN 0.620 nan 8.360 nan 0.000 0.431 109 Y N 2.879 123.222 120.300 0.072 0.000 2.717 109 Y HA 0.114 4.665 4.550 0.000 0.000 0.330 109 Y C 1.225 177.243 175.900 0.197 0.000 1.217 109 Y CA 1.932 60.085 58.100 0.089 0.000 1.506 109 Y CB 0.512 38.956 38.460 -0.026 0.000 1.268 109 Y HN 0.757 nan 8.280 nan 0.000 0.561 110 G N 3.527 112.109 108.800 -0.364 0.000 2.241 110 G HA2 -0.309 3.651 3.960 0.000 0.000 0.244 110 G HA3 -0.309 3.651 3.960 0.000 0.000 0.244 110 G C 0.166 175.129 174.900 0.106 0.000 0.998 110 G CA 0.217 45.361 45.100 0.074 0.000 0.621 110 G HN 0.784 nan 8.290 nan 0.000 0.519 111 Q N 0.692 120.522 119.800 0.050 0.000 2.267 111 Q HA 0.683 5.023 4.340 0.000 0.000 0.255 111 Q C -0.086 175.891 176.000 -0.039 0.000 0.923 111 Q CA -0.625 55.198 55.803 0.034 0.000 0.925 111 Q CB 0.607 29.381 28.738 0.059 0.000 1.195 111 Q HN 0.435 nan 8.270 nan 0.000 0.417 112 L N 5.611 126.801 121.223 -0.056 0.000 2.334 112 L HA 0.509 4.849 4.340 0.000 0.000 0.275 112 L C -2.121 174.557 176.870 -0.320 0.000 1.036 112 L CA -2.492 52.243 54.840 -0.174 0.000 0.807 112 L CB 1.554 43.582 42.059 -0.052 0.000 1.231 112 L HN 0.614 nan 8.230 nan 0.000 0.438 113 P HA 0.082 nan 4.420 nan 0.000 0.265 113 P C 0.640 177.810 177.300 -0.217 0.000 1.193 113 P CA 0.599 63.326 63.100 -0.621 0.000 0.765 113 P CB 0.758 32.039 31.700 -0.698 0.000 0.823 114 G N 0.853 109.598 108.800 -0.091 0.000 2.199 114 G HA2 -0.232 3.728 3.960 0.000 0.000 0.254 114 G HA3 -0.232 3.728 3.960 0.000 0.000 0.254 114 G C 0.127 175.010 174.900 -0.029 0.000 0.982 114 G CA -0.012 45.073 45.100 -0.025 0.000 0.632 114 G HN 0.667 nan 8.290 nan 0.000 0.529 115 C N 2.105 121.348 119.300 -0.095 0.000 2.562 115 C HA 0.811 5.271 4.460 0.000 0.000 0.332 115 C C -1.734 173.097 174.990 -0.266 0.000 1.201 115 C CA -1.367 57.536 59.018 -0.192 0.000 1.803 115 C CB 1.988 29.598 27.740 -0.216 0.000 2.328 115 C HN 0.384 nan 8.230 nan 0.000 0.500 116 P HA 0.198 nan 4.420 nan 0.000 0.274 116 P C 0.143 177.158 177.300 -0.476 0.000 1.237 116 P CA 0.122 62.974 63.100 -0.413 0.000 0.793 116 P CB 0.664 32.069 31.700 -0.492 0.000 0.977 117 A N 1.735 124.400 122.820 -0.258 0.000 2.024 117 A HA 0.136 4.456 4.320 0.000 0.000 0.220 117 A C 1.179 178.618 177.584 -0.242 0.000 1.164 117 A CA 1.794 53.732 52.037 -0.166 0.000 0.643 117 A CB -1.063 17.913 19.000 -0.040 0.000 0.806 117 A HN 0.742 nan 8.150 nan 0.000 0.451 118 G N -2.768 105.788 108.800 -0.405 0.000 2.692 118 G HA2 0.534 4.494 3.960 0.000 0.000 0.291 118 G HA3 0.534 4.494 3.960 0.000 0.000 0.291 118 G C -1.270 173.295 174.900 -0.558 0.000 1.423 118 G CA -0.773 44.108 45.100 -0.364 0.000 0.843 118 G HN 0.048 nan 8.290 nan 0.000 0.486 119 F N 0.444 120.355 119.950 -0.065 0.000 2.467 119 F HA 0.525 5.052 4.527 0.000 0.000 0.336 119 F C 0.601 176.530 175.800 0.214 0.000 1.123 119 F CA -0.750 57.270 58.000 0.034 0.000 0.964 119 F CB 2.521 41.498 39.000 -0.038 0.000 1.136 119 F HN 0.038 nan 8.300 nan 0.000 0.447 120 K N 2.241 122.850 120.400 0.348 0.000 2.234 120 K HA 0.634 4.954 4.320 0.000 0.000 0.282 120 K C -0.084 176.529 176.600 0.021 0.000 1.039 120 K CA -0.480 55.922 56.287 0.191 0.000 0.928 120 K CB 1.156 33.712 32.500 0.093 0.000 1.039 120 K HN 0.729 nan 8.250 nan 0.000 0.470 121 A N 2.674 125.344 122.820 -0.251 0.000 2.351 121 A HA 0.047 4.367 4.320 0.000 0.000 0.257 121 A C -0.392 176.936 177.584 -0.426 0.000 1.087 121 A CA -0.386 51.166 52.037 -0.809 0.000 0.798 121 A CB 0.268 18.944 19.000 -0.540 0.000 1.033 121 A HN 0.828 nan 8.150 nan 0.000 0.488 122 D N 0.934 121.067 120.400 -0.446 0.000 2.434 122 D HA 0.064 4.704 4.640 0.000 0.000 0.252 122 D C 0.625 176.838 176.300 -0.145 0.000 1.185 122 D CA 0.170 54.043 54.000 -0.212 0.000 0.886 122 D CB 0.518 41.216 40.800 -0.170 0.000 1.148 122 D HN 0.449 nan 8.370 nan 0.000 0.483 123 D N 3.422 123.767 120.400 -0.092 0.000 2.133 123 D HA -0.201 4.439 4.640 0.000 0.000 0.192 123 D C 1.509 177.775 176.300 -0.057 0.000 1.001 123 D CA 1.321 55.282 54.000 -0.064 0.000 0.844 123 D CB 0.179 40.955 40.800 -0.041 0.000 0.944 123 D HN 0.526 nan 8.370 nan 0.000 0.447 124 K N 0.166 120.534 120.400 -0.053 0.000 2.057 124 K HA -0.029 4.291 4.320 0.000 0.000 0.206 124 K C 2.411 178.980 176.600 -0.051 0.000 1.050 124 K CA 0.463 56.723 56.287 -0.044 0.000 0.935 124 K CB -0.121 32.356 32.500 -0.038 0.000 0.715 124 K HN 0.127 nan 8.250 nan 0.000 0.439 125 L N 0.788 121.971 121.223 -0.067 0.000 2.042 125 L HA -0.208 4.132 4.340 0.000 0.000 0.210 125 L C 2.329 179.162 176.870 -0.062 0.000 1.076 125 L CA 1.214 56.013 54.840 -0.067 0.000 0.749 125 L CB -0.513 41.491 42.059 -0.092 0.000 0.893 125 L HN 0.191 nan 8.230 nan 0.000 0.432 126 I N -0.096 120.430 120.570 -0.074 0.000 2.226 126 I HA -0.279 3.891 4.170 0.000 0.000 0.245 126 I C 2.821 178.915 176.117 -0.037 0.000 1.100 126 I CA 1.154 62.419 61.300 -0.057 0.000 1.374 126 I CB -0.437 37.526 38.000 -0.062 0.000 1.057 126 I HN 0.200 nan 8.210 nan 0.000 0.413 127 A N 0.786 123.585 122.820 -0.035 0.000 1.858 127 A HA -0.176 4.144 4.320 0.000 0.000 0.216 127 A C 2.565 180.136 177.584 -0.021 0.000 1.190 127 A CA 1.887 53.909 52.037 -0.025 0.000 0.617 127 A CB -0.996 17.989 19.000 -0.024 0.000 0.827 127 A HN 0.414 nan 8.150 nan 0.000 0.443 128 A N -0.228 122.578 122.820 -0.025 0.000 1.940 128 A HA 0.101 4.421 4.320 0.000 0.000 0.219 128 A C 2.460 180.034 177.584 -0.016 0.000 1.176 128 A CA 2.240 54.264 52.037 -0.021 0.000 0.631 128 A CB -0.944 18.040 19.000 -0.026 0.000 0.814 128 A HN 1.104 nan 8.150 nan 0.000 0.446 129 A N -0.806 122.003 122.820 -0.018 0.000 1.930 129 A HA -0.096 4.224 4.320 0.000 0.000 0.217 129 A C 1.955 179.533 177.584 -0.009 0.000 1.175 129 A CA 1.545 53.575 52.037 -0.012 0.000 0.627 129 A CB -0.318 18.673 19.000 -0.014 0.000 0.815 129 A HN 0.435 nan 8.150 nan 0.000 0.443 130 E N -0.057 120.136 120.200 -0.011 0.000 2.152 130 E HA -0.044 4.306 4.350 0.000 0.000 0.192 130 E C 2.318 178.914 176.600 -0.007 0.000 0.983 130 E CA 1.033 57.428 56.400 -0.009 0.000 0.818 130 E CB -0.455 29.239 29.700 -0.010 0.000 0.758 130 E HN 0.560 nan 8.360 nan 0.000 0.467 131 A N 0.788 123.604 122.820 -0.008 0.000 1.877 131 A HA -0.194 4.126 4.320 0.000 0.000 0.216 131 A C 2.629 180.211 177.584 -0.004 0.000 1.186 131 A CA 1.497 53.531 52.037 -0.006 0.000 0.620 131 A CB -0.929 18.068 19.000 -0.006 0.000 0.822 131 A HN 0.347 nan 8.150 nan 0.000 0.443 132 C N -0.690 118.608 119.300 -0.004 0.000 2.432 132 C HA -0.080 4.380 4.460 0.000 0.000 0.277 132 C C 2.546 177.535 174.990 -0.002 0.000 1.249 132 C CA 0.901 59.918 59.018 -0.002 0.000 1.725 132 C CB -1.437 26.302 27.740 -0.002 0.000 2.028 132 C HN 0.628 nan 8.230 nan 0.000 0.477 133 I N 1.610 122.179 120.570 -0.003 0.000 2.151 133 I HA -0.291 3.879 4.170 0.000 0.000 0.243 133 I C 2.745 178.860 176.117 -0.003 0.000 1.080 133 I CA 1.848 63.147 61.300 -0.002 0.000 1.339 133 I CB -0.524 37.474 38.000 -0.003 0.000 1.039 133 I HN 0.326 nan 8.210 nan 0.000 0.409 134 A N 0.284 123.103 122.820 -0.003 0.000 1.877 134 A HA -0.223 4.097 4.320 0.000 0.000 0.216 134 A C 2.219 179.802 177.584 -0.002 0.000 1.186 134 A CA 1.730 53.765 52.037 -0.003 0.000 0.620 134 A CB -0.616 18.382 19.000 -0.003 0.000 0.822 134 A HN 0.461 nan 8.150 nan 0.000 0.443 135 E N -0.279 119.920 120.200 -0.001 0.000 2.110 135 E HA -0.117 4.233 4.350 0.000 0.000 0.193 135 E C 1.594 178.193 176.600 -0.001 0.000 0.988 135 E CA 1.099 57.498 56.400 -0.001 0.000 0.804 135 E CB -0.248 29.452 29.700 -0.000 0.000 0.745 135 E HN 0.617 nan 8.360 nan 0.000 0.458 136 L N 0.492 121.715 121.223 -0.001 0.000 2.591 136 L HA 0.058 4.398 4.340 0.000 0.000 0.228 136 L C 0.464 177.333 176.870 -0.002 0.000 1.133 136 L CA -0.162 54.677 54.840 -0.001 0.000 0.880 136 L CB -0.325 41.733 42.059 -0.001 0.000 1.033 136 L HN 0.139 nan 8.230 nan 0.000 0.450 137 N N 0.725 119.424 118.700 -0.002 0.000 2.740 137 N HA -0.198 4.542 4.740 0.000 0.000 0.248 137 N C -0.626 174.881 175.510 -0.004 0.000 1.062 137 N CA 0.501 53.549 53.050 -0.003 0.000 0.704 137 N CB -1.213 37.272 38.487 -0.002 0.000 0.968 137 N HN 0.282 nan 8.380 nan 0.000 0.547 138 L N -0.866 120.355 121.223 -0.004 0.000 2.400 138 L HA 0.466 4.806 4.340 0.000 0.000 0.264 138 L C 0.932 177.798 176.870 -0.007 0.000 1.061 138 L CA -1.145 53.691 54.840 -0.006 0.000 0.799 138 L CB 0.754 42.810 42.059 -0.005 0.000 1.240 138 L HN 0.196 nan 8.230 nan 0.000 0.461 139 N N 0.547 119.241 118.700 -0.010 0.000 2.434 139 N HA 0.604 5.344 4.740 0.000 0.000 0.272 139 N C -1.146 174.359 175.510 -0.009 0.000 1.040 139 N CA -0.072 52.972 53.050 -0.010 0.000 0.956 139 N CB 1.272 39.751 38.487 -0.014 0.000 1.108 139 N HN 0.755 nan 8.380 nan 0.000 0.481 140 A N 2.200 125.016 122.820 -0.006 0.000 2.566 140 A HA 0.758 5.078 4.320 0.000 0.000 0.292 140 A C -1.485 176.098 177.584 -0.002 0.000 1.112 140 A CA -0.598 51.437 52.037 -0.003 0.000 0.707 140 A CB 1.385 20.384 19.000 -0.002 0.000 1.302 140 A HN 0.412 nan 8.150 nan 0.000 0.409 141 V N 0.940 120.854 119.914 0.001 0.000 2.760 141 V HA 0.598 4.718 4.120 0.000 0.000 0.309 141 V C -0.142 175.955 176.094 0.006 0.000 1.077 141 V CA -0.698 61.604 62.300 0.003 0.000 0.910 141 V CB 1.853 33.678 31.823 0.004 0.000 1.008 141 V HN 0.926 nan 8.190 nan 0.000 0.424 142 R N 1.671 122.175 120.500 0.006 0.000 2.460 142 R HA 0.814 5.154 4.340 0.000 0.000 0.303 142 R C 0.021 176.328 176.300 0.012 0.000 0.968 142 R CA 0.333 56.438 56.100 0.008 0.000 0.889 142 R CB 1.904 32.206 30.300 0.002 0.000 1.123 142 R HN 1.089 nan 8.270 nan 0.000 0.455 143 G N 2.210 111.021 108.800 0.018 0.000 2.336 143 G HA2 0.110 4.071 3.960 0.000 0.000 0.286 143 G HA3 0.110 4.071 3.960 0.000 0.000 0.286 143 G C -2.005 172.914 174.900 0.032 0.000 1.269 143 G CA -0.900 44.215 45.100 0.024 0.000 0.873 143 G HN 0.523 nan 8.290 nan 0.000 0.494 144 L N 0.805 122.050 121.223 0.036 0.000 2.410 144 L HA 0.712 5.052 4.340 0.000 0.000 0.273 144 L C -0.137 176.744 176.870 0.018 0.000 1.152 144 L CA -0.173 54.688 54.840 0.036 0.000 0.855 144 L CB 0.167 42.256 42.059 0.050 0.000 1.129 144 L HN 0.395 nan 8.230 nan 0.000 0.463 145 I N 6.082 126.660 120.570 0.013 0.000 2.433 145 I HA 0.402 4.572 4.170 0.000 0.000 0.292 145 I C -0.554 175.535 176.117 -0.046 0.000 1.001 145 I CA -1.019 60.281 61.300 0.000 0.000 1.119 145 I CB 1.902 39.921 38.000 0.031 0.000 1.289 145 I HN 0.529 nan 8.210 nan 0.000 0.438 146 V N 2.293 122.168 119.914 -0.065 0.000 2.581 146 V HA 0.730 4.850 4.120 0.000 0.000 0.303 146 V C -0.121 176.014 176.094 0.069 0.000 1.041 146 V CA -0.258 61.986 62.300 -0.094 0.000 0.907 146 V CB 1.541 33.222 31.823 -0.237 0.000 0.994 146 V HN 0.722 nan 8.190 nan 0.000 0.442 147 S N 2.142 117.880 115.700 0.063 0.000 2.600 147 S HA 1.016 5.486 4.470 0.000 0.000 0.300 147 S C 0.126 174.693 174.600 -0.056 0.000 1.087 147 S CA -0.170 58.087 58.200 0.095 0.000 0.965 147 S CB 1.793 65.026 63.200 0.055 0.000 1.089 147 S HN 1.623 nan 8.310 nan 0.000 0.496 148 G N -0.192 108.564 108.800 -0.074 0.000 2.608 148 G HA2 0.491 4.451 3.960 0.000 0.000 0.291 148 G HA3 0.491 4.451 3.960 0.000 0.000 0.291 148 G C -1.710 173.166 174.900 -0.040 0.000 1.425 148 G CA -0.644 44.289 45.100 -0.278 0.000 0.787 148 G HN 0.496 nan 8.290 nan 0.000 0.484 149 D N 0.611 120.983 120.400 -0.047 0.000 2.690 149 D HA 0.512 5.152 4.640 0.000 0.000 0.236 149 D C 0.518 176.844 176.300 0.044 0.000 1.218 149 D CA 0.528 54.529 54.000 0.002 0.000 0.829 149 D CB 0.574 41.359 40.800 -0.024 0.000 1.009 149 D HN 0.669 nan 8.370 nan 0.000 0.482 150 A N 0.230 123.105 122.820 0.091 0.000 2.449 150 A HA 0.519 4.839 4.320 0.000 0.000 0.302 150 A C -1.214 176.445 177.584 0.126 0.000 1.048 150 A CA -0.779 51.328 52.037 0.116 0.000 0.708 150 A CB 1.109 20.189 19.000 0.133 0.000 1.274 150 A HN 0.120 nan 8.150 nan 0.000 0.410 151 F N 4.481 124.419 119.950 -0.020 0.000 2.375 151 F HA 0.445 4.972 4.527 0.000 0.000 0.362 151 F C 0.003 175.785 175.800 -0.031 0.000 1.129 151 F CA -0.975 56.987 58.000 -0.062 0.000 1.154 151 F CB 0.309 39.214 39.000 -0.158 0.000 1.205 151 F HN 0.389 nan 8.300 nan 0.000 0.513 152 I N 5.642 125.962 120.570 -0.418 0.000 2.683 152 I HA -0.057 4.113 4.170 0.000 0.000 0.286 152 I C 0.480 176.424 176.117 -0.287 0.000 1.175 152 I CA 0.426 61.560 61.300 -0.275 0.000 1.429 152 I CB 0.189 38.026 38.000 -0.272 0.000 1.371 152 I HN 0.717 nan 8.210 nan 0.000 0.569 153 N N 4.345 123.016 118.700 -0.048 0.000 2.622 153 N HA 0.297 5.037 4.740 0.000 0.000 0.304 153 N C 0.467 176.004 175.510 0.046 0.000 1.844 153 N CA 0.227 53.315 53.050 0.063 0.000 0.886 153 N CB 0.457 39.051 38.487 0.178 0.000 1.366 153 N HN 0.953 nan 8.380 nan 0.000 0.491 154 G N 0.830 109.633 108.800 0.006 0.000 2.645 154 G HA2 -0.300 3.660 3.960 0.000 0.000 0.246 154 G HA3 -0.300 3.660 3.960 0.000 0.000 0.246 154 G C 0.065 174.974 174.900 0.015 0.000 1.322 154 G CA 0.000 45.108 45.100 0.013 0.000 0.898 154 G HN 0.880 nan 8.290 nan 0.000 0.573 155 S N -3.405 112.305 115.700 0.017 0.000 3.525 155 S HA -0.274 4.196 4.470 0.000 0.000 0.629 155 S C 1.881 176.487 174.600 0.009 0.000 2.621 155 S CA 2.503 60.712 58.200 0.016 0.000 3.752 155 S CB -1.368 61.846 63.200 0.024 0.000 0.260 155 S HN 2.188 nan 8.310 nan 0.000 1.214 156 V N 2.511 122.432 119.914 0.012 0.000 2.295 156 V HA -0.056 4.064 4.120 0.000 0.000 0.246 156 V C 2.780 178.884 176.094 0.016 0.000 1.049 156 V CA 2.856 65.162 62.300 0.010 0.000 1.024 156 V CB -1.827 30.005 31.823 0.015 0.000 0.648 156 V HN 1.036 nan 8.190 nan 0.000 0.447 157 G N 0.231 109.044 108.800 0.021 0.000 2.553 157 G HA2 -0.320 3.640 3.960 0.000 0.000 0.218 157 G HA3 -0.320 3.640 3.960 0.000 0.000 0.218 157 G C 1.575 176.466 174.900 -0.015 0.000 1.195 157 G CA 1.468 46.580 45.100 0.019 0.000 0.779 157 G HN 0.424 nan 8.290 nan 0.000 0.577 158 L N 1.545 122.751 121.223 -0.027 0.000 2.012 158 L HA 0.068 4.408 4.340 0.000 0.000 0.210 158 L C 3.090 179.952 176.870 -0.013 0.000 1.073 158 L CA 2.440 57.256 54.840 -0.040 0.000 0.748 158 L CB -1.007 41.034 42.059 -0.030 0.000 0.891 158 L HN 0.272 nan 8.230 nan 0.000 0.431 159 A N -0.845 121.975 122.820 -0.000 0.000 1.972 159 A HA -0.256 4.064 4.320 0.000 0.000 0.219 159 A C 2.458 180.062 177.584 0.033 0.000 1.169 159 A CA 1.913 53.956 52.037 0.010 0.000 0.635 159 A CB -0.614 18.383 19.000 -0.006 0.000 0.810 159 A HN 0.541 nan 8.150 nan 0.000 0.446 160 K N -0.233 120.186 120.400 0.032 0.000 2.026 160 K HA -0.088 4.232 4.320 0.000 0.000 0.208 160 K C 1.827 178.486 176.600 0.097 0.000 1.048 160 K CA 1.559 57.882 56.287 0.060 0.000 0.929 160 K CB -0.315 32.226 32.500 0.069 0.000 0.713 160 K HN 0.492 nan 8.250 nan 0.000 0.439 161 I N 0.826 121.443 120.570 0.078 0.000 2.127 161 I HA -0.312 3.858 4.170 0.000 0.000 0.241 161 I C 2.560 178.763 176.117 0.144 0.000 1.075 161 I CA 1.371 62.745 61.300 0.124 0.000 1.334 161 I CB -0.263 37.692 38.000 -0.074 0.000 1.040 161 I HN 0.186 nan 8.210 nan 0.000 0.405 162 R N -0.501 120.046 120.500 0.078 0.000 2.105 162 R HA -0.251 4.089 4.340 0.000 0.000 0.239 162 R C 2.378 178.719 176.300 0.068 0.000 1.135 162 R CA 1.861 58.003 56.100 0.070 0.000 0.967 162 R CB -0.614 29.714 30.300 0.046 0.000 0.861 162 R HN 0.460 nan 8.270 nan 0.000 0.442 163 H N 0.880 119.929 119.070 -0.036 0.000 2.326 163 H HA -0.012 4.544 4.556 0.000 0.000 0.301 163 H C 1.680 176.914 175.328 -0.156 0.000 1.081 163 H CA 1.759 57.757 56.048 -0.084 0.000 1.334 163 H CB -0.031 29.672 29.762 -0.098 0.000 1.385 163 H HN 0.077 nan 8.280 nan 0.000 0.504 164 N N -0.490 118.019 118.700 -0.319 0.000 2.354 164 N HA -0.065 4.675 4.740 0.000 0.000 0.179 164 N C -0.501 174.535 175.510 -0.790 0.000 1.021 164 N CA 0.682 53.319 53.050 -0.687 0.000 0.887 164 N CB 0.321 38.318 38.487 -0.817 0.000 0.974 164 N HN 0.271 nan 8.380 nan 0.000 0.437 165 F N -0.360 119.559 119.950 -0.052 0.000 2.584 165 F HA 0.371 4.898 4.527 0.000 0.000 0.328 165 F C -1.819 173.970 175.800 -0.018 0.000 1.407 165 F CA -1.854 56.142 58.000 -0.008 0.000 1.145 165 F CB 1.889 40.918 39.000 0.048 0.000 1.440 165 F HN -0.162 nan 8.300 nan 0.000 0.580 166 P HA -0.223 nan 4.420 nan 0.000 0.218 166 P C 1.511 178.846 177.300 0.057 0.000 1.146 166 P CA 1.314 64.435 63.100 0.036 0.000 0.813 166 P CB 0.220 31.913 31.700 -0.013 0.000 0.778 167 Q N -0.895 118.955 119.800 0.083 0.000 2.319 167 Q HA 0.176 4.516 4.340 0.000 0.000 0.202 167 Q C 0.519 176.567 176.000 0.080 0.000 0.896 167 Q CA 0.069 55.915 55.803 0.071 0.000 0.942 167 Q CB -0.532 28.247 28.738 0.067 0.000 1.083 167 Q HN 0.025 nan 8.270 nan 0.000 0.510 168 A N 2.308 125.195 122.820 0.112 0.000 2.524 168 A HA 0.311 4.631 4.320 0.000 0.000 0.250 168 A C 1.142 178.749 177.584 0.040 0.000 1.078 168 A CA -0.225 51.855 52.037 0.072 0.000 0.761 168 A CB -0.265 18.780 19.000 0.076 0.000 1.012 168 A HN 0.571 nan 8.150 nan 0.000 0.500 169 I N -0.524 120.061 120.570 0.024 0.000 3.783 169 I HA 0.569 4.739 4.170 0.000 0.000 0.310 169 I C 0.600 176.721 176.117 0.007 0.000 1.274 169 I CA 0.610 61.919 61.300 0.016 0.000 1.294 169 I CB -0.004 38.006 38.000 0.016 0.000 1.051 169 I HN 0.621 nan 8.210 nan 0.000 0.435 170 A N 0.381 123.202 122.820 0.001 0.000 2.583 170 A HA 0.705 5.025 4.320 0.000 0.000 0.292 170 A C -1.594 175.981 177.584 -0.016 0.000 1.045 170 A CA -0.409 51.625 52.037 -0.005 0.000 0.672 170 A CB 1.672 20.678 19.000 0.010 0.000 1.283 170 A HN 0.059 nan 8.150 nan 0.000 0.419 171 V N 0.972 120.870 119.914 -0.026 0.000 2.709 171 V HA 0.876 4.996 4.120 0.000 0.000 0.308 171 V C -0.820 175.274 176.094 -0.001 0.000 1.062 171 V CA 0.143 62.428 62.300 -0.026 0.000 0.901 171 V CB 1.828 33.585 31.823 -0.109 0.000 1.003 171 V HN 1.550 nan 8.190 nan 0.000 0.425 172 E N 5.362 125.590 120.200 0.047 0.000 2.233 172 E HA 0.529 4.879 4.350 0.000 0.000 0.223 172 E C -0.553 176.100 176.600 0.088 0.000 1.048 172 E CA -0.583 55.855 56.400 0.063 0.000 0.883 172 E CB 1.030 30.776 29.700 0.078 0.000 1.925 172 E HN 0.419 nan 8.360 nan 0.000 0.460 173 M N -0.601 119.050 119.600 0.084 0.000 2.340 173 M HA 0.388 4.868 4.480 0.000 0.000 0.345 173 M C -0.187 176.145 176.300 0.055 0.000 1.008 173 M CA 0.218 55.563 55.300 0.075 0.000 0.987 173 M CB 0.731 33.378 32.600 0.080 0.000 1.598 173 M HN 0.447 nan 8.290 nan 0.000 0.569 174 E N 0.209 120.434 120.200 0.042 0.000 2.505 174 E HA 0.325 4.675 4.350 0.000 0.000 0.212 174 E C 1.833 178.416 176.600 -0.027 0.000 0.825 174 E CA 0.622 57.031 56.400 0.015 0.000 1.333 174 E CB -0.017 29.692 29.700 0.016 0.000 1.319 174 E HN 0.273 nan 8.360 nan 0.000 0.658 175 A N 0.868 123.672 122.820 -0.027 0.000 1.881 175 A HA -0.308 4.012 4.320 0.000 0.000 0.219 175 A C 2.234 179.694 177.584 -0.206 0.000 1.215 175 A CA 2.733 54.723 52.037 -0.079 0.000 0.648 175 A CB -1.390 17.599 19.000 -0.020 0.000 0.832 175 A HN 0.288 nan 8.150 nan 0.000 0.455 176 T N -0.063 114.369 114.554 -0.203 0.000 2.915 176 T HA 0.112 4.462 4.350 0.000 0.000 0.269 176 T C 2.091 176.543 174.700 -0.413 0.000 1.071 176 T CA 1.358 63.216 62.100 -0.403 0.000 1.132 176 T CB -0.367 68.130 68.868 -0.619 0.000 0.878 176 T HN 0.653 nan 8.240 nan 0.000 0.479 177 A N 1.260 124.007 122.820 -0.122 0.000 1.929 177 A HA 0.082 4.402 4.320 0.000 0.000 0.216 177 A C 2.251 179.714 177.584 -0.201 0.000 1.176 177 A CA 0.875 52.886 52.037 -0.042 0.000 0.628 177 A CB -0.631 18.379 19.000 0.017 0.000 0.816 177 A HN 0.509 nan 8.150 nan 0.000 0.444 178 I N -0.270 120.158 120.570 -0.237 0.000 2.315 178 I HA -0.237 3.933 4.170 0.000 0.000 0.248 178 I C 2.920 178.766 176.117 -0.452 0.000 1.117 178 I CA 0.965 62.108 61.300 -0.262 0.000 1.404 178 I CB -0.318 37.563 38.000 -0.199 0.000 1.071 178 I HN 0.351 nan 8.210 nan 0.000 0.419 179 A N -0.012 122.349 122.820 -0.765 0.000 1.930 179 A HA -0.280 4.040 4.320 0.000 0.000 0.217 179 A C 2.226 179.260 177.584 -0.916 0.000 1.175 179 A CA 1.815 53.118 52.037 -1.222 0.000 0.627 179 A CB -1.098 17.080 19.000 -1.370 0.000 0.815 179 A HN 0.558 nan 8.150 nan 0.000 0.443 180 H N -0.789 117.582 119.070 -1.164 0.000 2.321 180 H HA -0.091 4.465 4.556 0.000 0.000 0.300 180 H C 1.907 177.027 175.328 -0.347 0.000 1.087 180 H CA 1.496 56.863 56.048 -1.136 0.000 1.319 180 H CB 0.115 29.470 29.762 -0.679 0.000 1.379 180 H HN 0.203 nan 8.280 nan 0.000 0.501 181 V N 0.121 119.985 119.914 -0.082 0.000 2.358 181 V HA -0.310 3.810 4.120 0.000 0.000 0.246 181 V C 2.781 179.006 176.094 0.218 0.000 1.047 181 V CA 1.598 63.943 62.300 0.076 0.000 1.035 181 V CB -0.546 31.276 31.823 -0.001 0.000 0.658 181 V HN 0.689 nan 8.190 nan 0.000 0.452 182 C N -0.429 118.915 119.300 0.074 0.000 2.422 182 C HA -0.161 4.299 4.460 0.000 0.000 0.279 182 C C 2.728 177.857 174.990 0.232 0.000 1.305 182 C CA 1.287 60.401 59.018 0.161 0.000 1.757 182 C CB -1.311 26.510 27.740 0.135 0.000 1.962 182 C HN 0.778 nan 8.230 nan 0.000 0.499 183 H N 1.499 120.633 119.070 0.107 0.000 2.387 183 H HA -0.094 4.462 4.556 0.000 0.000 0.299 183 H C 1.861 177.282 175.328 0.155 0.000 1.090 183 H CA 2.088 58.243 56.048 0.178 0.000 1.332 183 H CB -0.197 29.706 29.762 0.237 0.000 1.386 183 H HN 0.384 nan 8.280 nan 0.000 0.516 184 N N -0.743 118.081 118.700 0.206 0.000 2.270 184 N HA -0.061 4.679 4.740 0.000 0.000 0.181 184 N C 0.635 176.050 175.510 -0.158 0.000 1.016 184 N CA 0.903 53.970 53.050 0.029 0.000 0.870 184 N CB -0.062 38.454 38.487 0.049 0.000 0.979 184 N HN 0.340 nan 8.380 nan 0.000 0.431 185 F N 0.003 119.962 119.950 0.016 0.000 2.727 185 F HA 0.189 4.716 4.527 0.000 0.000 0.302 185 F C 0.695 176.492 175.800 -0.004 0.000 1.097 185 F CA -0.310 57.693 58.000 0.005 0.000 1.330 185 F CB -0.209 38.796 39.000 0.010 0.000 1.084 185 F HN -0.048 nan 8.300 nan 0.000 0.578 186 N N 0.691 119.451 118.700 0.100 0.000 2.740 186 N HA -0.192 4.548 4.740 0.000 0.000 0.248 186 N C -1.386 174.184 175.510 0.101 0.000 1.062 186 N CA 0.299 53.377 53.050 0.048 0.000 0.704 186 N CB -1.326 37.161 38.487 0.001 0.000 0.968 186 N HN 0.001 nan 8.380 nan 0.000 0.547 187 V N 0.950 120.954 119.914 0.150 0.000 2.459 187 V HA 0.556 4.676 4.120 0.000 0.000 0.295 187 V C -1.851 174.339 176.094 0.160 0.000 1.029 187 V CA -1.459 60.920 62.300 0.131 0.000 0.874 187 V CB 1.822 33.715 31.823 0.116 0.000 0.985 187 V HN 0.131 nan 8.190 nan 0.000 0.438 188 P HA 0.311 nan 4.420 nan 0.000 0.271 188 P C -1.001 176.372 177.300 0.122 0.000 1.216 188 P CA 0.113 63.259 63.100 0.076 0.000 0.771 188 P CB 0.295 31.998 31.700 0.006 0.000 0.864 189 F N 1.913 121.879 119.950 0.027 0.000 2.664 189 F HA 0.890 5.417 4.527 0.000 0.000 0.329 189 F C -1.496 174.314 175.800 0.016 0.000 1.090 189 F CA -1.405 56.605 58.000 0.016 0.000 0.978 189 F CB 1.193 40.200 39.000 0.011 0.000 1.378 189 F HN 0.229 nan 8.300 nan 0.000 0.495 190 V N 1.323 121.262 119.914 0.042 0.000 3.036 190 V HA 0.578 4.698 4.120 0.000 0.000 0.288 190 V C -1.900 174.307 176.094 0.188 0.000 1.407 190 V CA -0.674 61.602 62.300 -0.040 0.000 0.983 190 V CB 2.304 34.076 31.823 -0.084 0.000 1.128 190 V HN 0.899 nan 8.190 nan 0.000 0.439 191 V N 5.855 125.875 119.914 0.176 0.000 2.435 191 V HA 0.677 4.797 4.120 0.000 0.000 0.290 191 V C -0.508 175.633 176.094 0.079 0.000 1.030 191 V CA -0.489 61.899 62.300 0.147 0.000 0.881 191 V CB 1.749 33.669 31.823 0.162 0.000 0.983 191 V HN 0.643 nan 8.190 nan 0.000 0.445 192 V N 6.159 126.111 119.914 0.063 0.000 2.445 192 V HA 0.531 4.651 4.120 0.000 0.000 0.283 192 V C -0.149 175.971 176.094 0.043 0.000 1.014 192 V CA -0.580 61.745 62.300 0.042 0.000 0.852 192 V CB 1.439 33.280 31.823 0.030 0.000 1.021 192 V HN 0.879 nan 8.190 nan 0.000 0.435 193 R N 2.306 122.831 120.500 0.042 0.000 2.854 193 R HA 0.905 5.245 4.340 0.000 0.000 0.271 193 R C -0.482 175.838 176.300 0.033 0.000 0.994 193 R CA -0.619 55.507 56.100 0.044 0.000 0.945 193 R CB 2.475 32.809 30.300 0.057 0.000 1.194 193 R HN 0.722 nan 8.270 nan 0.000 0.476 194 A N 2.357 125.197 122.820 0.033 0.000 2.312 194 A HA 0.494 4.814 4.320 0.000 0.000 0.326 194 A C -0.308 177.292 177.584 0.027 0.000 1.172 194 A CA -0.684 51.365 52.037 0.020 0.000 0.821 194 A CB 0.633 19.640 19.000 0.011 0.000 1.166 194 A HN 0.453 nan 8.150 nan 0.000 0.493 195 I N 2.597 123.173 120.570 0.009 0.000 2.496 195 I HA 0.099 4.269 4.170 0.000 0.000 0.285 195 I C 1.334 177.457 176.117 0.009 0.000 1.080 195 I CA 0.628 61.936 61.300 0.013 0.000 1.404 195 I CB 0.926 38.917 38.000 -0.014 0.000 1.403 195 I HN 0.818 nan 8.210 nan 0.000 0.539 196 S N 3.350 119.096 115.700 0.076 0.000 2.520 196 S HA 0.222 4.692 4.470 0.000 0.000 0.219 196 S C 0.033 174.749 174.600 0.194 0.000 1.028 196 S CA -0.233 58.040 58.200 0.121 0.000 0.921 196 S CB 0.218 63.500 63.200 0.137 0.000 0.844 196 S HN 0.772 nan 8.310 nan 0.000 0.495 197 D N -0.505 119.993 120.400 0.164 0.000 2.792 197 D HA 0.379 5.019 4.640 0.000 0.000 0.335 197 D C -0.260 176.085 176.300 0.076 0.000 1.353 197 D CA -0.415 53.685 54.000 0.167 0.000 0.839 197 D CB 1.235 42.213 40.800 0.298 0.000 1.396 197 D HN 0.253 nan 8.370 nan 0.000 0.479 198 V N -3.447 116.503 119.914 0.061 0.000 3.070 198 V HA 0.732 4.852 4.120 0.000 0.000 0.345 198 V C 1.097 177.188 176.094 -0.006 0.000 1.403 198 V CA 0.178 62.488 62.300 0.018 0.000 1.155 198 V CB -0.286 31.546 31.823 0.015 0.000 1.140 198 V HN 1.542 nan 8.190 nan 0.000 0.505 199 A N 0.891 123.695 122.820 -0.028 0.000 2.816 199 A HA -0.229 4.091 4.320 0.000 0.000 0.270 199 A C 0.473 178.032 177.584 -0.041 0.000 1.413 199 A CA 1.623 53.602 52.037 -0.098 0.000 0.866 199 A CB -2.493 16.425 19.000 -0.137 0.000 1.032 199 A HN 1.108 nan 8.150 nan 0.000 0.642 200 D N -1.781 118.630 120.400 0.018 0.000 2.530 200 D HA 0.405 5.045 4.640 0.000 0.000 0.282 200 D C 1.052 177.394 176.300 0.070 0.000 1.204 200 D CA 0.117 54.138 54.000 0.034 0.000 1.093 200 D CB -0.346 40.477 40.800 0.038 0.000 1.154 200 D HN 0.237 nan 8.370 nan 0.000 0.593 201 Q N -1.485 118.356 119.800 0.069 0.000 2.368 201 Q HA -0.117 4.224 4.340 0.000 0.000 0.210 201 Q C 1.224 177.295 176.000 0.117 0.000 0.982 201 Q CA 1.126 56.981 55.803 0.087 0.000 0.884 201 Q CB 0.052 28.828 28.738 0.064 0.000 0.933 201 Q HN 0.354 nan 8.270 nan 0.000 0.460 202 Q N -1.152 118.720 119.800 0.120 0.000 2.282 202 Q HA 0.043 4.383 4.340 0.000 0.000 0.206 202 Q C 1.903 178.029 176.000 0.211 0.000 0.878 202 Q CA 0.572 56.458 55.803 0.139 0.000 0.944 202 Q CB 0.696 29.501 28.738 0.111 0.000 1.100 202 Q HN 0.385 nan 8.270 nan 0.000 0.509 203 S N -0.156 115.691 115.700 0.246 0.000 2.374 203 S HA -0.285 4.185 4.470 0.000 0.000 0.227 203 S C 1.824 176.770 174.600 0.576 0.000 1.037 203 S CA 1.664 60.078 58.200 0.356 0.000 1.024 203 S CB -0.708 62.623 63.200 0.219 0.000 0.861 203 S HN 0.625 nan 8.310 nan 0.000 0.456 204 H N 1.378 120.675 119.070 0.378 0.000 2.321 204 H HA 0.002 4.558 4.556 0.000 0.000 0.300 204 H C 2.087 177.510 175.328 0.158 0.000 1.087 204 H CA 1.613 57.756 56.048 0.158 0.000 1.319 204 H CB -0.147 29.639 29.762 0.040 0.000 1.379 204 H HN 0.402 nan 8.280 nan 0.000 0.501 205 L N -0.302 120.967 121.223 0.077 0.000 2.072 205 L HA -0.143 4.197 4.340 0.000 0.000 0.205 205 L C 2.978 179.908 176.870 0.100 0.000 1.079 205 L CA 1.022 55.834 54.840 -0.047 0.000 0.752 205 L CB -0.579 41.442 42.059 -0.064 0.000 0.906 205 L HN 0.268 nan 8.230 nan 0.000 0.436 206 S N 0.028 115.866 115.700 0.230 0.000 2.359 206 S HA -0.247 4.223 4.470 0.000 0.000 0.224 206 S C 2.008 176.856 174.600 0.413 0.000 1.035 206 S CA 1.380 59.795 58.200 0.359 0.000 1.018 206 S CB -0.380 63.054 63.200 0.390 0.000 0.876 206 S HN 0.370 nan 8.310 nan 0.000 0.448 207 F N 2.470 122.591 119.950 0.284 0.000 2.069 207 F HA -0.150 4.377 4.527 0.000 0.000 0.298 207 F C 2.092 177.977 175.800 0.143 0.000 1.113 207 F CA 2.267 60.425 58.000 0.263 0.000 1.214 207 F CB -0.557 38.625 39.000 0.303 0.000 0.978 207 F HN 0.230 nan 8.300 nan 0.000 0.474 208 D N 0.218 120.788 120.400 0.283 0.000 2.123 208 D HA -0.189 4.451 4.640 0.000 0.000 0.196 208 D C 2.107 178.351 176.300 -0.093 0.000 0.992 208 D CA 1.788 55.840 54.000 0.086 0.000 0.833 208 D CB -0.415 40.417 40.800 0.055 0.000 0.954 208 D HN 0.523 nan 8.370 nan 0.000 0.455 209 E N -0.907 119.175 120.200 -0.197 0.000 2.216 209 E HA -0.032 4.318 4.350 0.000 0.000 0.192 209 E C 1.034 177.248 176.600 -0.644 0.000 0.988 209 E CA 0.429 56.538 56.400 -0.486 0.000 0.834 209 E CB 0.034 29.289 29.700 -0.743 0.000 0.772 209 E HN 0.317 nan 8.360 nan 0.000 0.479 210 F N 0.235 120.155 119.950 -0.051 0.000 2.654 210 F HA 0.107 4.634 4.527 0.000 0.000 0.303 210 F C 1.227 176.936 175.800 -0.152 0.000 1.099 210 F CA -0.586 57.369 58.000 -0.075 0.000 1.270 210 F CB 0.359 39.338 39.000 -0.036 0.000 1.024 210 F HN -0.012 nan 8.300 nan 0.000 0.548 211 L N -0.113 121.029 121.223 -0.134 0.000 2.056 211 L HA 0.043 4.383 4.340 0.000 0.000 0.207 211 L C 2.300 179.109 176.870 -0.101 0.000 1.078 211 L CA 1.680 56.375 54.840 -0.242 0.000 0.749 211 L CB -1.963 39.859 42.059 -0.394 0.000 0.901 211 L HN 0.035 nan 8.230 nan 0.000 0.433 212 A N 0.232 123.016 122.820 -0.061 0.000 1.908 212 A HA -0.112 4.208 4.320 0.000 0.000 0.218 212 A C 2.385 179.971 177.584 0.003 0.000 1.181 212 A CA 2.209 54.229 52.037 -0.029 0.000 0.627 212 A CB -1.177 17.807 19.000 -0.025 0.000 0.818 212 A HN 0.295 nan 8.150 nan 0.000 0.445 213 V N -0.447 119.495 119.914 0.048 0.000 2.427 213 V HA -0.198 3.922 4.120 0.000 0.000 0.248 213 V C 2.991 179.104 176.094 0.032 0.000 1.051 213 V CA 1.847 64.188 62.300 0.069 0.000 1.048 213 V CB -1.007 30.914 31.823 0.164 0.000 0.666 213 V HN 0.624 nan 8.190 nan 0.000 0.456 214 A N -0.178 122.653 122.820 0.018 0.000 1.929 214 A HA 0.014 4.334 4.320 0.000 0.000 0.216 214 A C 2.414 179.996 177.584 -0.002 0.000 1.176 214 A CA 1.693 53.731 52.037 0.001 0.000 0.628 214 A CB -0.651 18.340 19.000 -0.014 0.000 0.816 214 A HN 0.525 nan 8.150 nan 0.000 0.444 215 A N 0.234 123.046 122.820 -0.013 0.000 1.877 215 A HA -0.188 4.132 4.320 0.000 0.000 0.216 215 A C 2.144 179.726 177.584 -0.002 0.000 1.186 215 A CA 2.078 54.110 52.037 -0.008 0.000 0.620 215 A CB -0.508 18.482 19.000 -0.018 0.000 0.822 215 A HN 0.568 nan 8.150 nan 0.000 0.443 216 K N -1.040 119.359 120.400 -0.001 0.000 2.002 216 K HA -0.223 4.097 4.320 0.000 0.000 0.209 216 K C 2.187 178.789 176.600 0.003 0.000 1.048 216 K CA 1.685 57.973 56.287 0.001 0.000 0.930 216 K CB -0.208 32.294 32.500 0.004 0.000 0.714 216 K HN 0.369 nan 8.250 nan 0.000 0.438 217 Q N 0.503 120.306 119.800 0.004 0.000 2.084 217 Q HA -0.116 4.224 4.340 0.000 0.000 0.202 217 Q C 2.305 178.308 176.000 0.005 0.000 0.978 217 Q CA 1.978 57.782 55.803 0.003 0.000 0.844 217 Q CB -0.354 28.384 28.738 -0.000 0.000 0.898 217 Q HN 0.526 nan 8.270 nan 0.000 0.426 218 S N 0.000 115.706 115.700 0.009 0.000 2.368 218 S HA -0.061 4.410 4.470 0.000 0.000 0.224 218 S C 2.245 176.853 174.600 0.012 0.000 1.029 218 S CA 1.177 59.386 58.200 0.014 0.000 0.988 218 S CB -0.373 62.840 63.200 0.021 0.000 0.838 218 S HN 0.166 nan 8.310 nan 0.000 0.462 219 S N 2.455 118.160 115.700 0.009 0.000 2.359 219 S HA -0.055 4.415 4.470 0.000 0.000 0.224 219 S C 1.810 176.413 174.600 0.005 0.000 1.035 219 S CA 1.366 59.570 58.200 0.006 0.000 1.018 219 S CB -0.792 62.408 63.200 0.001 0.000 0.876 219 S HN 0.478 nan 8.310 nan 0.000 0.448 220 L N 1.471 122.696 121.223 0.004 0.000 2.043 220 L HA -0.098 4.242 4.340 0.000 0.000 0.212 220 L C 2.108 178.981 176.870 0.004 0.000 1.075 220 L CA 1.845 56.687 54.840 0.003 0.000 0.752 220 L CB -0.645 41.415 42.059 0.002 0.000 0.891 220 L HN 0.218 nan 8.230 nan 0.000 0.432 221 M N -1.282 118.322 119.600 0.006 0.000 2.086 221 M HA -0.147 4.333 4.480 0.000 0.000 0.261 221 M C 2.292 178.597 176.300 0.008 0.000 1.067 221 M CA 1.657 56.961 55.300 0.006 0.000 1.116 221 M CB -0.968 31.637 32.600 0.008 0.000 1.348 221 M HN 0.216 nan 8.290 nan 0.000 0.407 222 V N 0.464 120.384 119.914 0.011 0.000 2.287 222 V HA -0.277 3.843 4.120 0.000 0.000 0.248 222 V C 2.193 178.292 176.094 0.009 0.000 1.053 222 V CA 1.840 64.147 62.300 0.012 0.000 1.027 222 V CB -0.878 30.955 31.823 0.017 0.000 0.646 222 V HN 0.489 nan 8.190 nan 0.000 0.447 223 E N 0.210 120.415 120.200 0.008 0.000 2.070 223 E HA -0.262 4.088 4.350 0.000 0.000 0.197 223 E C 2.404 179.010 176.600 0.009 0.000 1.004 223 E CA 1.766 58.170 56.400 0.008 0.000 0.805 223 E CB -0.342 29.362 29.700 0.006 0.000 0.744 223 E HN 0.581 nan 8.360 nan 0.000 0.451 224 S N 0.548 116.253 115.700 0.007 0.000 2.402 224 S HA -0.133 4.337 4.470 0.000 0.000 0.229 224 S C 1.971 176.574 174.600 0.005 0.000 1.021 224 S CA 0.658 58.862 58.200 0.007 0.000 0.974 224 S CB -0.058 63.145 63.200 0.005 0.000 0.800 224 S HN 0.171 nan 8.310 nan 0.000 0.484 225 L N 1.559 122.784 121.223 0.002 0.000 2.109 225 L HA 0.145 4.485 4.340 0.000 0.000 0.207 225 L C 2.335 179.199 176.870 -0.011 0.000 1.086 225 L CA 1.434 56.271 54.840 -0.004 0.000 0.760 225 L CB -0.767 41.291 42.059 -0.003 0.000 0.910 225 L HN 0.225 nan 8.230 nan 0.000 0.437 226 V N -0.464 119.446 119.914 -0.007 0.000 2.343 226 V HA -0.291 3.829 4.120 0.000 0.000 0.247 226 V C 2.583 178.667 176.094 -0.017 0.000 1.051 226 V CA 1.750 64.040 62.300 -0.016 0.000 1.036 226 V CB -0.603 31.217 31.823 -0.005 0.000 0.654 226 V HN 0.542 nan 8.190 nan 0.000 0.451 227 Q N 1.111 120.920 119.800 0.015 0.000 2.020 227 Q HA -0.251 4.090 4.340 0.000 0.000 0.202 227 Q C 2.133 178.160 176.000 0.045 0.000 0.982 227 Q CA 2.412 58.250 55.803 0.058 0.000 0.838 227 Q CB -0.486 28.282 28.738 0.050 0.000 0.899 227 Q HN 0.547 nan 8.270 nan 0.000 0.423 228 K N -0.162 120.247 120.400 0.014 0.000 2.032 228 K HA -0.118 4.202 4.320 0.000 0.000 0.209 228 K C 2.016 178.597 176.600 -0.032 0.000 1.048 228 K CA 1.704 57.992 56.287 0.002 0.000 0.927 228 K CB -0.601 31.896 32.500 -0.004 0.000 0.712 228 K HN 0.357 nan 8.250 nan 0.000 0.441 229 L N -0.114 121.076 121.223 -0.055 0.000 2.046 229 L HA -0.135 4.205 4.340 0.000 0.000 0.208 229 L C 2.392 179.165 176.870 -0.163 0.000 1.077 229 L CA 1.435 56.222 54.840 -0.087 0.000 0.747 229 L CB -0.534 41.480 42.059 -0.075 0.000 0.896 229 L HN 0.343 nan 8.230 nan 0.000 0.432 230 A N -2.229 120.436 122.820 -0.259 0.000 2.208 230 A HA -0.068 4.253 4.320 0.000 0.000 0.209 230 A C 1.595 178.627 177.584 -0.920 0.000 1.161 230 A CA 0.832 52.531 52.037 -0.564 0.000 0.782 230 A CB -0.306 18.303 19.000 -0.652 0.000 0.816 230 A HN 0.492 nan 8.150 nan 0.000 0.477 231 H N -2.323 116.673 119.070 -0.124 0.000 1.785 231 H HA 0.381 4.937 4.556 0.000 0.000 0.156 231 H C 1.082 176.373 175.328 -0.061 0.000 1.015 231 H CA 0.668 56.649 56.048 -0.112 0.000 1.056 231 H CB 0.238 29.932 29.762 -0.112 0.000 0.903 231 H HN 0.679 nan 8.280 nan 0.000 0.313 232 G N 0.000 108.847 108.800 0.078 0.000 5.446 232 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 232 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 232 G CA 0.000 45.121 45.100 0.035 0.000 0.502 232 G HN 0.000 nan 8.290 nan 0.000 0.925