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 2zjp_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKGILGTKIG MTQIWKNDRA IPVTVVLAGP CPIVQRKTAQ TDGYEAVQIG DATA SEQUENCE YAPKAERKVN KPMQGHFAKA GVAPTRILRE FRGFAPDGDS VNVDIFAEGE DATA SEQUENCE KIDATGTSKG KGTQGVMKRW NFAGGPASHG SKKWHRRPGS IGQRKTPGRV DATA SEQUENCE YKGKRMAGHM GMERVTVQNL EVVEIRAGEN LILVKGAIPG ANGGLVVLRS DATA SEQUENCE AAKAS 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 0.000 176.386 176.300 0.144 0.000 1.140 1 M CA 0.000 55.395 55.300 0.159 0.000 0.988 1 M CB 0.000 32.686 32.600 0.144 0.000 1.302 2 K N 1.875 122.364 120.400 0.148 0.000 2.355 2 K HA 0.507 4.827 4.320 0.000 0.000 0.270 2 K C -0.167 176.342 176.600 -0.152 0.000 1.003 2 K CA 0.643 56.953 56.287 0.038 0.000 0.957 2 K CB 0.911 33.557 32.500 0.243 0.000 0.939 2 K HN 0.618 nan 8.250 nan 0.000 0.482 3 G N 1.132 109.530 108.800 -0.670 0.000 2.506 3 G HA2 0.596 4.556 3.960 0.000 0.000 0.292 3 G HA3 0.596 4.556 3.960 0.000 0.000 0.292 3 G C -1.840 172.403 174.900 -1.095 0.000 1.425 3 G CA -0.641 44.051 45.100 -0.680 0.000 0.788 3 G HN 0.538 nan 8.290 nan 0.000 0.490 4 I N -0.193 120.033 120.570 -0.575 0.000 2.741 4 I HA 0.304 4.474 4.170 0.000 0.000 0.288 4 I C -1.159 174.903 176.117 -0.093 0.000 1.482 4 I CA -0.785 60.267 61.300 -0.413 0.000 1.050 4 I CB 1.735 39.462 38.000 -0.456 0.000 1.388 4 I HN 0.443 nan 8.210 nan 0.000 0.428 5 L N 5.811 127.017 121.223 -0.028 0.000 2.472 5 L HA 0.804 5.144 4.340 0.000 0.000 0.260 5 L C 0.821 177.475 176.870 -0.360 0.000 1.209 5 L CA 0.441 55.184 54.840 -0.161 0.000 0.817 5 L CB 0.876 42.805 42.059 -0.218 0.000 1.106 5 L HN 0.733 nan 8.230 nan 0.000 0.479 6 G N -0.743 107.728 108.800 -0.549 0.000 2.548 6 G HA2 0.589 4.549 3.960 0.000 0.000 0.301 6 G HA3 0.589 4.549 3.960 0.000 0.000 0.301 6 G C -1.570 173.101 174.900 -0.381 0.000 1.349 6 G CA -0.461 44.381 45.100 -0.430 0.000 0.792 6 G HN 0.472 nan 8.290 nan 0.000 0.481 7 T N 0.221 114.742 114.554 -0.055 0.000 2.887 7 T HA 0.532 4.882 4.350 0.000 0.000 0.288 7 T C -0.225 174.490 174.700 0.026 0.000 1.021 7 T CA -0.622 61.496 62.100 0.029 0.000 1.000 7 T CB 1.891 70.871 68.868 0.187 0.000 1.034 7 T HN 0.638 nan 8.240 nan 0.000 0.467 8 K N 2.353 122.764 120.400 0.017 0.000 2.276 8 K HA 0.400 4.720 4.320 0.000 0.000 0.283 8 K C 0.063 176.677 176.600 0.023 0.000 1.044 8 K CA -0.235 56.060 56.287 0.014 0.000 0.944 8 K CB 0.214 32.717 32.500 0.005 0.000 1.012 8 K HN 0.580 nan 8.250 nan 0.000 0.472 9 I N 2.268 122.849 120.570 0.020 0.000 4.456 9 I HA 0.299 4.469 4.170 0.000 0.000 0.329 9 I C 0.637 176.761 176.117 0.011 0.000 1.313 9 I CA -0.175 61.137 61.300 0.020 0.000 1.205 9 I CB 0.957 38.972 38.000 0.025 0.000 1.179 9 I HN 0.896 nan 8.210 nan 0.000 0.419 10 G N 1.326 110.129 108.800 0.005 0.000 2.340 10 G HA2 0.121 4.081 3.960 0.000 0.000 0.527 10 G HA3 0.121 4.081 3.960 0.000 0.000 0.527 10 G C -1.016 173.879 174.900 -0.008 0.000 1.381 10 G CA -0.851 44.248 45.100 -0.002 0.000 1.001 10 G HN -0.091 nan 8.290 nan 0.000 0.626 11 M N -0.509 119.082 119.600 -0.016 0.000 2.734 11 M HA 0.911 5.391 4.480 0.000 0.000 0.264 11 M C 0.609 176.889 176.300 -0.033 0.000 1.080 11 M CA -0.490 54.794 55.300 -0.027 0.000 0.981 11 M CB 1.993 34.573 32.600 -0.034 0.000 1.514 11 M HN 1.136 nan 8.290 nan 0.000 0.569 12 T N -0.953 113.569 114.554 -0.054 0.000 2.803 12 T HA 0.035 4.385 4.350 0.000 0.000 0.296 12 T C -2.059 172.575 174.700 -0.110 0.000 1.827 12 T CA -0.806 61.254 62.100 -0.066 0.000 1.003 12 T CB 0.556 69.402 68.868 -0.037 0.000 2.024 12 T HN 0.693 nan 8.240 nan 0.000 0.529 13 Q N 0.839 120.543 119.800 -0.161 0.000 2.256 13 Q HA 0.815 5.155 4.340 0.000 0.000 0.232 13 Q C -0.378 175.482 176.000 -0.233 0.000 0.965 13 Q CA -0.659 54.961 55.803 -0.306 0.000 0.908 13 Q CB 1.428 29.831 28.738 -0.558 0.000 1.209 13 Q HN 0.572 nan 8.270 nan 0.000 0.489 14 I N 0.062 120.444 120.570 -0.313 0.000 2.771 14 I HA 0.163 4.333 4.170 0.000 0.000 0.291 14 I C -1.559 174.526 176.117 -0.053 0.000 1.527 14 I CA -0.526 60.742 61.300 -0.054 0.000 1.024 14 I CB 2.261 40.258 38.000 -0.006 0.000 1.388 14 I HN 0.609 nan 8.210 nan 0.000 0.447 15 W N 5.898 127.200 121.300 0.004 0.000 2.374 15 W HA 0.318 4.978 4.660 0.000 0.000 0.302 15 W C -0.009 176.512 176.519 0.003 0.000 0.942 15 W CA -0.708 56.638 57.345 0.003 0.000 1.666 15 W CB 1.421 30.883 29.460 0.003 0.000 1.593 15 W HN 0.295 nan 8.180 nan 0.000 0.412 16 K N 3.651 124.165 120.400 0.190 0.000 2.307 16 K HA -0.005 4.315 4.320 0.000 0.000 0.285 16 K C 0.270 176.941 176.600 0.117 0.000 1.073 16 K CA 1.000 57.360 56.287 0.121 0.000 0.996 16 K CB 0.058 32.600 32.500 0.070 0.000 0.994 16 K HN 0.499 nan 8.250 nan 0.000 0.452 17 N N 2.261 121.024 118.700 0.104 0.000 2.639 17 N HA -0.209 4.531 4.740 0.000 0.000 0.220 17 N C -0.535 175.023 175.510 0.080 0.000 0.636 17 N CA 1.581 54.674 53.050 0.072 0.000 1.703 17 N CB -0.908 37.615 38.487 0.059 0.000 1.667 17 N HN 0.626 nan 8.380 nan 0.000 0.359 18 D N 0.271 120.729 120.400 0.097 0.000 2.520 18 D HA 0.187 4.827 4.640 0.000 0.000 0.223 18 D C -0.432 175.990 176.300 0.203 0.000 1.186 18 D CA 0.035 54.095 54.000 0.100 0.000 0.821 18 D CB 0.359 41.187 40.800 0.047 0.000 1.072 18 D HN 0.492 nan 8.370 nan 0.000 0.518 19 R N 0.354 120.985 120.500 0.218 0.000 2.338 19 R HA 0.764 5.104 4.340 0.000 0.000 0.317 19 R C -0.337 176.091 176.300 0.214 0.000 0.968 19 R CA -0.797 55.422 56.100 0.197 0.000 0.849 19 R CB 1.463 31.818 30.300 0.091 0.000 1.128 19 R HN -0.193 nan 8.270 nan 0.000 0.448 20 A N 5.946 128.819 122.820 0.088 0.000 2.666 20 A HA 0.273 4.593 4.320 0.000 0.000 0.301 20 A C -0.069 177.319 177.584 -0.328 0.000 1.470 20 A CA -0.634 51.079 52.037 -0.540 0.000 1.159 20 A CB -0.559 17.967 19.000 -0.790 0.000 1.116 20 A HN 0.758 nan 8.150 nan 0.000 0.548 21 I N 5.024 125.452 120.570 -0.236 0.000 2.342 21 I HA 0.310 4.480 4.170 0.000 0.000 0.291 21 I C -1.980 174.028 176.117 -0.181 0.000 1.010 21 I CA -1.983 59.227 61.300 -0.150 0.000 1.308 21 I CB 1.739 39.696 38.000 -0.071 0.000 1.400 21 I HN 0.420 nan 8.210 nan 0.000 0.488 22 P HA 0.348 nan 4.420 nan 0.000 0.292 22 P C -0.832 176.416 177.300 -0.087 0.000 1.283 22 P CA -0.283 62.736 63.100 -0.136 0.000 0.835 22 P CB 2.045 33.671 31.700 -0.124 0.000 1.017 23 V N -0.358 119.512 119.914 -0.073 0.000 3.105 23 V HA 0.811 4.931 4.120 0.000 0.000 0.311 23 V C -0.772 175.300 176.094 -0.036 0.000 1.287 23 V CA -0.756 61.517 62.300 -0.046 0.000 1.066 23 V CB 1.696 33.498 31.823 -0.035 0.000 1.105 23 V HN 0.450 nan 8.190 nan 0.000 0.462 24 T N 0.950 115.490 114.554 -0.023 0.000 2.937 24 T HA 0.599 4.949 4.350 0.000 0.000 0.297 24 T C -0.720 173.979 174.700 -0.002 0.000 0.991 24 T CA -0.286 61.806 62.100 -0.014 0.000 0.990 24 T CB 1.400 70.260 68.868 -0.014 0.000 0.991 24 T HN 0.814 nan 8.240 nan 0.000 0.440 25 V N 3.994 123.910 119.914 0.003 0.000 2.583 25 V HA 0.441 4.561 4.120 0.000 0.000 0.287 25 V C 0.088 176.194 176.094 0.019 0.000 1.051 25 V CA -0.513 61.795 62.300 0.014 0.000 1.010 25 V CB 1.229 33.061 31.823 0.015 0.000 0.988 25 V HN 0.632 nan 8.190 nan 0.000 0.478 26 V N 6.001 125.932 119.914 0.028 0.000 2.443 26 V HA 0.372 4.492 4.120 0.000 0.000 0.293 26 V C -0.249 175.871 176.094 0.044 0.000 1.021 26 V CA -0.502 61.817 62.300 0.032 0.000 0.848 26 V CB 1.710 33.553 31.823 0.032 0.000 0.998 26 V HN 0.764 nan 8.190 nan 0.000 0.424 27 L N 4.745 126.002 121.223 0.057 0.000 2.319 27 L HA 0.616 4.956 4.340 0.000 0.000 0.280 27 L C 0.859 177.788 176.870 0.097 0.000 1.099 27 L CA 0.199 55.089 54.840 0.083 0.000 0.828 27 L CB 1.166 43.291 42.059 0.109 0.000 1.150 27 L HN 0.772 nan 8.230 nan 0.000 0.442 28 A N 4.691 127.559 122.820 0.082 0.000 2.965 28 A HA 0.432 4.752 4.320 0.000 0.000 0.304 28 A C 0.810 178.471 177.584 0.128 0.000 1.214 28 A CA -0.004 52.068 52.037 0.058 0.000 0.977 28 A CB -0.618 18.377 19.000 -0.009 0.000 1.127 28 A HN 0.857 nan 8.150 nan 0.000 0.572 29 G N 2.398 111.351 108.800 0.256 0.000 2.382 29 G HA2 0.109 4.069 3.960 0.000 0.000 0.239 29 G HA3 0.109 4.069 3.960 0.000 0.000 0.239 29 G C -1.888 173.095 174.900 0.140 0.000 0.948 29 G CA -0.212 45.001 45.100 0.188 0.000 0.908 29 G HN 0.425 nan 8.290 nan 0.000 0.415 30 P HA 0.020 nan 4.420 nan 0.000 0.261 30 P C -0.053 177.280 177.300 0.056 0.000 1.173 30 P CA 0.121 63.237 63.100 0.027 0.000 0.760 30 P CB 0.387 32.087 31.700 0.000 0.000 0.783 31 C N 6.300 125.639 119.300 0.065 0.000 2.351 31 C HA 0.479 4.939 4.460 0.000 0.000 0.326 31 C C -2.150 172.885 174.990 0.074 0.000 1.272 31 C CA -1.783 57.296 59.018 0.102 0.000 1.650 31 C CB 1.148 28.963 27.740 0.126 0.000 2.257 31 C HN 0.475 nan 8.230 nan 0.000 0.505 32 P HA 0.355 nan 4.420 nan 0.000 0.282 32 P C -0.662 176.700 177.300 0.103 0.000 1.249 32 P CA -0.171 62.968 63.100 0.065 0.000 0.806 32 P CB 0.454 32.167 31.700 0.022 0.000 0.984 33 I N 2.911 123.539 120.570 0.097 0.000 2.241 33 I HA 0.031 4.201 4.170 0.000 0.000 0.294 33 I C 1.433 177.599 176.117 0.082 0.000 1.145 33 I CA -0.224 61.145 61.300 0.114 0.000 1.261 33 I CB 0.310 38.373 38.000 0.104 0.000 1.475 33 I HN 0.203 nan 8.210 nan 0.000 0.533 34 V N 1.971 121.939 119.914 0.090 0.000 3.406 34 V HA 0.105 4.225 4.120 0.000 0.000 0.263 34 V C 0.577 176.640 176.094 -0.052 0.000 1.172 34 V CA 0.537 62.851 62.300 0.024 0.000 1.140 34 V CB -0.399 31.467 31.823 0.070 0.000 0.784 34 V HN 0.859 nan 8.190 nan 0.000 0.467 35 Q N 0.813 120.635 119.800 0.036 0.000 2.536 35 Q HA 0.354 4.694 4.340 0.000 0.000 0.231 35 Q C -1.123 174.915 176.000 0.062 0.000 0.811 35 Q CA -0.460 55.376 55.803 0.054 0.000 0.966 35 Q CB 1.319 30.140 28.738 0.139 0.000 1.512 35 Q HN 0.575 nan 8.270 nan 0.000 0.456 36 R N 3.105 123.628 120.500 0.037 0.000 2.347 36 R HA 0.325 4.665 4.340 0.000 0.000 0.304 36 R C -0.551 175.737 176.300 -0.021 0.000 1.072 36 R CA -0.223 55.890 56.100 0.021 0.000 0.980 36 R CB 0.801 31.108 30.300 0.011 0.000 0.986 36 R HN 0.297 nan 8.270 nan 0.000 0.448 37 K N 3.003 123.363 120.400 -0.067 0.000 2.339 37 K HA 0.270 4.590 4.320 0.000 0.000 0.264 37 K C -0.406 176.059 176.600 -0.224 0.000 0.986 37 K CA -0.325 55.846 56.287 -0.193 0.000 0.866 37 K CB 2.156 34.448 32.500 -0.347 0.000 1.103 37 K HN 0.483 nan 8.250 nan 0.000 0.441 38 T N 0.556 115.005 114.554 -0.175 0.000 2.950 38 T HA 0.330 4.680 4.350 0.000 0.000 0.288 38 T C 0.522 175.153 174.700 -0.116 0.000 1.035 38 T CA -0.640 61.389 62.100 -0.118 0.000 1.028 38 T CB 1.654 70.488 68.868 -0.056 0.000 1.109 38 T HN 0.518 nan 8.240 nan 0.000 0.514 39 A N 1.027 123.818 122.820 -0.047 0.000 2.840 39 A HA 0.216 4.536 4.320 0.000 0.000 0.269 39 A C 1.099 178.690 177.584 0.012 0.000 1.439 39 A CA 0.111 52.153 52.037 0.009 0.000 1.083 39 A CB -0.555 18.476 19.000 0.050 0.000 1.019 39 A HN 0.793 nan 8.150 nan 0.000 0.607 40 Q N -1.251 118.546 119.800 -0.006 0.000 1.977 40 Q HA -0.040 4.300 4.340 0.000 0.000 0.214 40 Q C 1.182 177.180 176.000 -0.003 0.000 0.740 40 Q CA 1.116 56.920 55.803 0.001 0.000 0.893 40 Q CB 0.560 29.296 28.738 -0.002 0.000 1.203 40 Q HN 0.646 nan 8.270 nan 0.000 0.436 41 T N -3.384 111.160 114.554 -0.017 0.000 3.058 41 T HA 0.165 4.515 4.350 0.000 0.000 0.247 41 T C 0.568 175.262 174.700 -0.010 0.000 0.987 41 T CA 0.907 62.997 62.100 -0.016 0.000 1.062 41 T CB 0.040 68.891 68.868 -0.028 0.000 1.048 41 T HN 0.099 nan 8.240 nan 0.000 0.468 42 D N 0.590 120.971 120.400 -0.031 0.000 2.500 42 D HA 0.439 5.079 4.640 0.000 0.000 0.217 42 D C 1.332 177.705 176.300 0.120 0.000 1.159 42 D CA 0.338 54.347 54.000 0.015 0.000 0.828 42 D CB 0.566 41.319 40.800 -0.079 0.000 1.039 42 D HN 0.534 nan 8.370 nan 0.000 0.512 43 G N 0.841 109.686 108.800 0.076 0.000 2.148 43 G HA2 -0.283 3.677 3.960 0.000 0.000 0.254 43 G HA3 -0.283 3.677 3.960 0.000 0.000 0.254 43 G C -0.071 174.972 174.900 0.238 0.000 0.981 43 G CA 0.730 45.913 45.100 0.137 0.000 0.670 43 G HN 0.556 nan 8.290 nan 0.000 0.528 44 Y N -2.424 117.889 120.300 0.022 0.000 2.620 44 Y HA 0.676 5.226 4.550 0.000 0.000 0.331 44 Y C -0.774 175.148 175.900 0.037 0.000 1.173 44 Y CA -1.725 56.392 58.100 0.027 0.000 1.076 44 Y CB 0.619 39.093 38.460 0.024 0.000 1.336 44 Y HN 0.013 nan 8.280 nan 0.000 0.459 45 E N 2.342 122.568 120.200 0.044 0.000 2.289 45 E HA 0.708 5.058 4.350 0.000 0.000 0.278 45 E C -0.459 176.169 176.600 0.047 0.000 1.032 45 E CA 0.108 56.501 56.400 -0.012 0.000 0.854 45 E CB 1.492 31.228 29.700 0.060 0.000 1.046 45 E HN 0.996 nan 8.360 nan 0.000 0.409 46 A N 1.758 124.567 122.820 -0.019 0.000 2.490 46 A HA 0.515 4.835 4.320 0.000 0.000 0.292 46 A C -1.583 176.060 177.584 0.098 0.000 1.047 46 A CA -0.644 51.455 52.037 0.102 0.000 0.632 46 A CB 1.148 20.251 19.000 0.172 0.000 1.323 46 A HN 0.250 nan 8.150 nan 0.000 0.448 47 V N 1.013 121.046 119.914 0.199 0.000 2.623 47 V HA 0.484 4.604 4.120 0.000 0.000 0.304 47 V C -0.216 176.011 176.094 0.222 0.000 1.054 47 V CA -0.345 62.090 62.300 0.225 0.000 0.882 47 V CB 1.724 33.764 31.823 0.361 0.000 1.002 47 V HN 0.918 nan 8.190 nan 0.000 0.424 48 Q N 3.897 123.798 119.800 0.169 0.000 2.295 48 Q HA 0.599 4.939 4.340 0.000 0.000 0.259 48 Q C -0.984 175.131 176.000 0.191 0.000 0.976 48 Q CA -0.017 55.883 55.803 0.162 0.000 0.923 48 Q CB 1.241 30.070 28.738 0.151 0.000 1.185 48 Q HN 0.747 nan 8.270 nan 0.000 0.410 49 I N 2.636 123.335 120.570 0.213 0.000 2.646 49 I HA 0.695 4.865 4.170 0.000 0.000 0.299 49 I C -0.329 175.909 176.117 0.201 0.000 1.036 49 I CA -0.664 60.767 61.300 0.218 0.000 1.074 49 I CB 1.815 39.977 38.000 0.269 0.000 1.258 49 I HN 0.700 nan 8.210 nan 0.000 0.430 50 G N 4.065 112.972 108.800 0.179 0.000 2.454 50 G HA2 0.434 4.394 3.960 0.000 0.000 0.329 50 G HA3 0.434 4.394 3.960 0.000 0.000 0.329 50 G C -1.675 173.350 174.900 0.208 0.000 1.177 50 G CA -0.133 45.071 45.100 0.172 0.000 0.951 50 G HN 0.561 nan 8.290 nan 0.000 0.485 51 Y N 0.919 121.233 120.300 0.023 0.000 3.171 51 Y HA 0.682 5.232 4.550 0.000 0.000 0.271 51 Y C 1.238 177.125 175.900 -0.021 0.000 1.865 51 Y CA 0.062 58.166 58.100 0.007 0.000 0.855 51 Y CB 0.277 38.753 38.460 0.026 0.000 1.298 51 Y HN 0.815 nan 8.280 nan 0.000 0.635 52 A N 3.808 126.229 122.820 -0.666 0.000 2.632 52 A HA 0.140 4.460 4.320 0.000 0.000 0.231 52 A C -2.435 174.993 177.584 -0.260 0.000 1.027 52 A CA -0.009 51.727 52.037 -0.501 0.000 0.759 52 A CB -1.522 17.341 19.000 -0.228 0.000 0.939 52 A HN 0.348 nan 8.150 nan 0.000 0.505 53 P HA 0.458 nan 4.420 nan 0.000 0.281 53 P C -0.842 176.380 177.300 -0.129 0.000 1.281 53 P CA -0.493 62.499 63.100 -0.180 0.000 0.811 53 P CB 1.187 32.791 31.700 -0.161 0.000 1.154 54 K N -0.307 120.020 120.400 -0.122 0.000 2.508 54 K HA 0.659 4.979 4.320 0.000 0.000 0.260 54 K C -1.244 175.318 176.600 -0.063 0.000 0.949 54 K CA -0.944 55.298 56.287 -0.075 0.000 0.834 54 K CB 1.952 34.418 32.500 -0.056 0.000 1.365 54 K HN 0.440 nan 8.250 nan 0.000 0.437 55 A N 2.469 125.267 122.820 -0.036 0.000 2.409 55 A HA 0.164 4.484 4.320 0.000 0.000 0.267 55 A C 0.510 178.086 177.584 -0.013 0.000 1.127 55 A CA -0.120 51.901 52.037 -0.026 0.000 0.795 55 A CB 0.224 19.214 19.000 -0.017 0.000 1.061 55 A HN 0.982 nan 8.150 nan 0.000 0.502 56 E N 1.375 121.568 120.200 -0.012 0.000 2.219 56 E HA -0.271 4.079 4.350 0.000 0.000 0.198 56 E C 1.857 178.468 176.600 0.017 0.000 0.998 56 E CA 1.637 58.041 56.400 0.007 0.000 0.818 56 E CB -0.118 29.585 29.700 0.005 0.000 0.741 56 E HN 0.834 nan 8.360 nan 0.000 0.477 57 R N 0.976 121.481 120.500 0.009 0.000 2.235 57 R HA -0.059 4.281 4.340 0.000 0.000 0.213 57 R C 1.251 177.561 176.300 0.017 0.000 1.059 57 R CA 1.036 57.143 56.100 0.012 0.000 0.997 57 R CB -0.106 30.198 30.300 0.006 0.000 0.884 57 R HN 0.034 nan 8.270 nan 0.000 0.462 58 K N 0.799 121.210 120.400 0.019 0.000 2.358 58 K HA 0.194 4.514 4.320 0.000 0.000 0.197 58 K C -0.189 176.436 176.600 0.041 0.000 1.025 58 K CA -0.150 56.152 56.287 0.024 0.000 1.104 58 K CB 1.134 33.645 32.500 0.018 0.000 0.855 58 K HN -0.083 nan 8.250 nan 0.000 0.531 59 V N 2.981 122.926 119.914 0.052 0.000 2.546 59 V HA 0.055 4.175 4.120 0.000 0.000 0.284 59 V C 0.134 176.272 176.094 0.072 0.000 1.050 59 V CA -1.042 61.308 62.300 0.084 0.000 0.981 59 V CB 0.784 32.674 31.823 0.112 0.000 0.990 59 V HN 0.241 nan 8.190 nan 0.000 0.474 60 N N 2.756 121.502 118.700 0.076 0.000 2.326 60 N HA 0.126 4.866 4.740 0.000 0.000 0.239 60 N C 0.926 176.468 175.510 0.052 0.000 1.301 60 N CA -0.375 52.706 53.050 0.051 0.000 0.909 60 N CB 0.582 39.092 38.487 0.038 0.000 1.156 60 N HN 0.736 nan 8.380 nan 0.000 0.462 61 K N 0.439 120.860 120.400 0.034 0.000 2.076 61 K HA 0.069 4.389 4.320 0.000 0.000 0.204 61 K C -1.045 175.571 176.600 0.026 0.000 1.051 61 K CA 0.660 56.966 56.287 0.032 0.000 0.949 61 K CB -0.667 31.845 32.500 0.021 0.000 0.726 61 K HN 0.336 nan 8.250 nan 0.000 0.443 62 P HA -0.166 nan 4.420 nan 0.000 0.218 62 P C 1.237 178.523 177.300 -0.023 0.000 1.148 62 P CA 1.180 64.274 63.100 -0.010 0.000 0.822 62 P CB 0.112 31.800 31.700 -0.019 0.000 0.784 63 M N -1.131 118.468 119.600 -0.003 0.000 2.115 63 M HA -0.099 4.381 4.480 0.000 0.000 0.261 63 M C 2.154 178.455 176.300 0.000 0.000 1.079 63 M CA 1.734 57.013 55.300 -0.035 0.000 1.143 63 M CB -1.706 30.934 32.600 0.067 0.000 1.332 63 M HN -0.034 nan 8.290 nan 0.000 0.421 64 Q N -0.191 119.682 119.800 0.121 0.000 2.084 64 Q HA -0.245 4.095 4.340 0.000 0.000 0.215 64 Q C 1.946 178.008 176.000 0.105 0.000 1.020 64 Q CA 2.080 57.984 55.803 0.168 0.000 0.887 64 Q CB -0.950 27.853 28.738 0.109 0.000 0.975 64 Q HN 0.720 nan 8.270 nan 0.000 0.413 65 G N -0.026 108.806 108.800 0.053 0.000 2.513 65 G HA2 -0.380 3.580 3.960 0.000 0.000 0.219 65 G HA3 -0.380 3.580 3.960 0.000 0.000 0.219 65 G C 1.079 176.005 174.900 0.042 0.000 1.160 65 G CA 1.640 46.763 45.100 0.039 0.000 0.767 65 G HN 0.422 nan 8.290 nan 0.000 0.571 66 H N 0.225 119.199 119.070 -0.160 0.000 2.321 66 H HA 0.001 4.557 4.556 0.000 0.000 0.300 66 H C 2.246 177.450 175.328 -0.207 0.000 1.087 66 H CA 1.406 57.301 56.048 -0.255 0.000 1.319 66 H CB -0.425 29.062 29.762 -0.459 0.000 1.379 66 H HN 0.327 nan 8.280 nan 0.000 0.501 67 F N 0.242 120.175 119.950 -0.027 0.000 2.186 67 F HA 0.053 4.581 4.527 0.000 0.000 0.299 67 F C 2.783 178.546 175.800 -0.062 0.000 1.090 67 F CA 0.965 58.904 58.000 -0.102 0.000 1.307 67 F CB -1.108 37.867 39.000 -0.040 0.000 1.019 67 F HN 0.308 nan 8.300 nan 0.000 0.489 68 A N -0.341 122.563 122.820 0.140 0.000 1.972 68 A HA -0.148 4.172 4.320 0.000 0.000 0.219 68 A C 2.052 179.662 177.584 0.043 0.000 1.169 68 A CA 1.116 53.202 52.037 0.082 0.000 0.635 68 A CB -0.518 18.523 19.000 0.068 0.000 0.810 68 A HN 0.065 nan 8.150 nan 0.000 0.446 69 K N -0.320 120.094 120.400 0.024 0.000 2.643 69 K HA 0.148 4.468 4.320 0.000 0.000 0.193 69 K C 0.660 177.258 176.600 -0.003 0.000 1.027 69 K CA 0.805 57.099 56.287 0.012 0.000 1.033 69 K CB -0.253 32.261 32.500 0.023 0.000 0.827 69 K HN 0.504 nan 8.250 nan 0.000 0.500 70 A N -1.192 121.631 122.820 0.005 0.000 2.554 70 A HA 0.294 4.614 4.320 0.000 0.000 0.266 70 A C 0.811 178.408 177.584 0.021 0.000 0.938 70 A CA 0.208 52.249 52.037 0.006 0.000 1.045 70 A CB 0.121 19.114 19.000 -0.011 0.000 1.198 70 A HN 0.158 nan 8.150 nan 0.000 0.528 71 G N 0.172 108.989 108.800 0.027 0.000 2.441 71 G HA2 -0.199 3.761 3.960 0.000 0.000 0.298 71 G HA3 -0.199 3.761 3.960 0.000 0.000 0.298 71 G C 0.714 175.625 174.900 0.018 0.000 0.949 71 G CA 0.956 46.069 45.100 0.022 0.000 1.072 71 G HN 0.799 nan 8.290 nan 0.000 0.512 72 V N -0.067 119.867 119.914 0.034 0.000 3.083 72 V HA 0.836 4.956 4.120 0.000 0.000 0.180 72 V C 1.294 177.364 176.094 -0.040 0.000 1.214 72 V CA 1.301 63.608 62.300 0.012 0.000 1.403 72 V CB 0.237 32.096 31.823 0.060 0.000 1.132 72 V HN 1.904 nan 8.190 nan 0.000 0.475 73 A N -0.360 122.390 122.820 -0.117 0.000 1.985 73 A HA 0.480 4.800 4.320 0.000 0.000 0.278 73 A C -3.126 174.173 177.584 -0.476 0.000 0.983 73 A CA -0.832 51.087 52.037 -0.198 0.000 0.910 73 A CB -0.343 18.566 19.000 -0.151 0.000 0.978 73 A HN 0.403 nan 8.150 nan 0.000 0.336 74 P HA -0.020 nan 4.420 nan 0.000 0.252 74 P C 0.930 177.866 177.300 -0.606 0.000 1.147 74 P CA 1.491 64.165 63.100 -0.711 0.000 0.779 74 P CB 0.764 32.354 31.700 -0.184 0.000 0.733 75 T N 3.075 117.133 114.554 -0.827 0.000 3.397 75 T HA 0.163 4.513 4.350 0.000 0.000 0.197 75 T C 1.144 175.739 174.700 -0.174 0.000 0.837 75 T CA 0.841 62.711 62.100 -0.383 0.000 2.001 75 T CB 0.127 68.830 68.868 -0.275 0.000 1.845 75 T HN 0.483 nan 8.240 nan 0.000 0.444 76 R N -1.497 118.979 120.500 -0.040 0.000 2.087 76 R HA 0.156 4.496 4.340 0.000 0.000 0.037 76 R C -1.289 175.075 176.300 0.106 0.000 0.654 76 R CA 0.061 56.188 56.100 0.045 0.000 2.197 76 R CB -0.243 30.059 30.300 0.003 0.000 0.826 76 R HN 0.502 nan 8.270 nan 0.000 0.561 77 I N 3.002 123.651 120.570 0.131 0.000 2.560 77 I HA 0.353 4.523 4.170 0.000 0.000 0.283 77 I C -1.030 175.199 176.117 0.187 0.000 1.115 77 I CA -0.619 60.781 61.300 0.165 0.000 1.066 77 I CB 1.901 40.019 38.000 0.196 0.000 1.221 77 I HN -0.041 nan 8.210 nan 0.000 0.450 78 L N 6.237 127.569 121.223 0.183 0.000 2.334 78 L HA 0.725 5.065 4.340 0.000 0.000 0.276 78 L C -0.197 176.732 176.870 0.099 0.000 1.014 78 L CA -0.792 54.157 54.840 0.183 0.000 0.815 78 L CB 1.430 43.636 42.059 0.245 0.000 1.268 78 L HN 0.467 nan 8.230 nan 0.000 0.428 79 R N 1.420 121.956 120.500 0.060 0.000 2.764 79 R HA 0.560 4.900 4.340 0.000 0.000 0.270 79 R C -1.161 175.065 176.300 -0.123 0.000 1.014 79 R CA -0.920 55.138 56.100 -0.070 0.000 0.904 79 R CB 1.939 32.142 30.300 -0.161 0.000 1.236 79 R HN 0.589 nan 8.270 nan 0.000 0.466 80 E N 0.307 120.354 120.200 -0.255 0.000 2.281 80 E HA 0.668 5.018 4.350 0.000 0.000 0.257 80 E C -0.960 175.332 176.600 -0.512 0.000 0.971 80 E CA -0.619 55.674 56.400 -0.178 0.000 0.839 80 E CB 1.567 31.267 29.700 0.001 0.000 1.238 80 E HN 0.186 nan 8.360 nan 0.000 0.412 81 F N 0.017 120.000 119.950 0.056 0.000 2.615 81 F HA 0.344 4.871 4.527 0.000 0.000 0.312 81 F C -0.265 175.595 175.800 0.100 0.000 1.119 81 F CA -0.818 57.201 58.000 0.032 0.000 0.979 81 F CB 1.676 40.625 39.000 -0.085 0.000 1.266 81 F HN 0.051 nan 8.300 nan 0.000 0.444 82 R N 0.918 121.591 120.500 0.289 0.000 2.407 82 R HA 0.580 4.920 4.340 0.000 0.000 0.303 82 R C 0.452 176.893 176.300 0.236 0.000 0.981 82 R CA -0.066 56.178 56.100 0.240 0.000 0.905 82 R CB 1.441 31.855 30.300 0.190 0.000 1.099 82 R HN 0.968 nan 8.270 nan 0.000 0.459 83 G N 2.320 111.251 108.800 0.218 0.000 2.203 83 G HA2 -0.259 3.701 3.960 0.000 0.000 0.231 83 G HA3 -0.259 3.701 3.960 0.000 0.000 0.231 83 G C -0.635 174.434 174.900 0.281 0.000 1.058 83 G CA -0.234 44.983 45.100 0.196 0.000 0.781 83 G HN 0.484 nan 8.290 nan 0.000 0.496 84 F N -0.137 119.858 119.950 0.074 0.000 2.639 84 F HA 0.898 5.425 4.527 0.000 0.000 0.339 84 F C 0.618 176.434 175.800 0.027 0.000 1.071 84 F CA 0.134 58.159 58.000 0.041 0.000 0.994 84 F CB 2.019 41.045 39.000 0.045 0.000 1.341 84 F HN 0.501 nan 8.300 nan 0.000 0.498 85 A N 0.811 123.162 122.820 -0.781 0.000 1.508 85 A HA 0.562 4.882 4.320 0.000 0.000 0.143 85 A C -2.343 174.946 177.584 -0.491 0.000 1.532 85 A CA -0.130 51.635 52.037 -0.454 0.000 2.572 85 A CB -1.016 17.828 19.000 -0.260 0.000 2.693 85 A HN 0.560 nan 8.150 nan 0.000 1.315 86 P HA -0.127 nan 4.420 nan 0.000 0.298 86 P C -1.382 175.824 177.300 -0.156 0.000 1.949 86 P CA 1.534 64.464 63.100 -0.283 0.000 1.733 86 P CB -0.085 31.404 31.700 -0.351 0.000 0.280 87 D N -0.338 120.004 120.400 -0.096 0.000 2.256 87 D HA 0.599 5.239 4.640 0.000 0.000 0.246 87 D C 0.936 177.218 176.300 -0.029 0.000 1.042 87 D CA 0.623 54.591 54.000 -0.052 0.000 0.841 87 D CB 1.399 42.173 40.800 -0.043 0.000 1.223 87 D HN 0.699 nan 8.370 nan 0.000 0.470 88 G N 2.425 111.219 108.800 -0.010 0.000 3.050 88 G HA2 -0.140 3.820 3.960 0.000 0.000 0.234 88 G HA3 -0.140 3.820 3.960 0.000 0.000 0.234 88 G C -1.060 173.851 174.900 0.018 0.000 1.521 88 G CA -0.319 44.781 45.100 0.000 0.000 1.090 88 G HN 0.553 nan 8.290 nan 0.000 0.556 89 D N -0.394 120.021 120.400 0.024 0.000 2.636 89 D HA 0.628 5.268 4.640 0.000 0.000 0.275 89 D C -0.736 175.601 176.300 0.062 0.000 1.130 89 D CA 0.330 54.357 54.000 0.045 0.000 1.031 89 D CB 1.541 42.356 40.800 0.025 0.000 1.451 89 D HN 0.686 nan 8.370 nan 0.000 0.505 90 S N 0.247 115.990 115.700 0.072 0.000 2.519 90 S HA 0.647 5.117 4.470 0.000 0.000 0.309 90 S C -1.018 173.572 174.600 -0.016 0.000 1.100 90 S CA -0.431 57.809 58.200 0.066 0.000 1.059 90 S CB 0.638 63.904 63.200 0.110 0.000 1.008 90 S HN 0.257 nan 8.310 nan 0.000 0.478 91 V N 5.291 125.177 119.914 -0.046 0.000 3.040 91 V HA 0.448 4.568 4.120 0.000 0.000 0.312 91 V C 1.338 177.335 176.094 -0.163 0.000 1.115 91 V CA -0.998 61.252 62.300 -0.082 0.000 0.998 91 V CB 2.118 33.915 31.823 -0.043 0.000 1.042 91 V HN 0.966 nan 8.190 nan 0.000 0.433 92 N N 1.057 119.626 118.700 -0.218 0.000 2.272 92 N HA -0.124 4.616 4.740 0.000 0.000 0.185 92 N C 0.955 176.365 175.510 -0.166 0.000 1.014 92 N CA 0.873 53.723 53.050 -0.333 0.000 0.870 92 N CB -0.025 38.310 38.487 -0.253 0.000 0.975 92 N HN 0.490 nan 8.380 nan 0.000 0.433 93 V N 2.527 122.391 119.914 -0.083 0.000 2.843 93 V HA -0.179 3.941 4.120 0.000 0.000 0.305 93 V C 0.307 176.382 176.094 -0.032 0.000 1.120 93 V CA 1.169 63.448 62.300 -0.035 0.000 1.254 93 V CB -0.567 31.243 31.823 -0.022 0.000 0.901 93 V HN 0.469 nan 8.190 nan 0.000 0.503 94 D N 2.380 122.778 120.400 -0.004 0.000 2.853 94 D HA -0.248 4.392 4.640 0.000 0.000 0.198 94 D C 0.843 177.156 176.300 0.021 0.000 1.076 94 D CA 1.991 55.996 54.000 0.009 0.000 1.019 94 D CB -0.505 40.295 40.800 -0.001 0.000 1.115 94 D HN 0.456 nan 8.370 nan 0.000 0.409 95 I N -0.728 119.833 120.570 -0.015 0.000 2.641 95 I HA 0.053 4.223 4.170 0.000 0.000 0.232 95 I C 1.209 177.429 176.117 0.171 0.000 1.060 95 I CA 0.922 62.214 61.300 -0.013 0.000 1.417 95 I CB -0.824 37.016 38.000 -0.266 0.000 1.227 95 I HN -0.064 nan 8.210 nan 0.000 0.434 96 F N 0.922 120.871 119.950 -0.001 0.000 2.385 96 F HA 0.515 5.042 4.527 0.000 0.000 0.336 96 F C 0.356 176.156 175.800 -0.000 0.000 1.100 96 F CA -0.971 57.026 58.000 -0.006 0.000 1.116 96 F CB 1.295 40.285 39.000 -0.017 0.000 1.166 96 F HN 0.061 nan 8.300 nan 0.000 0.511 97 A N 2.832 125.774 122.820 0.203 0.000 2.355 97 A HA 0.375 4.695 4.320 0.000 0.000 0.317 97 A C -0.670 176.955 177.584 0.069 0.000 1.094 97 A CA -0.766 51.334 52.037 0.106 0.000 0.764 97 A CB 0.722 19.765 19.000 0.073 0.000 1.230 97 A HN 0.812 nan 8.150 nan 0.000 0.448 98 E N 0.474 120.708 120.200 0.057 0.000 2.652 98 E HA 0.272 4.622 4.350 0.000 0.000 0.255 98 E C 1.242 177.853 176.600 0.019 0.000 0.952 98 E CA 1.569 57.991 56.400 0.037 0.000 0.947 98 E CB 0.247 29.968 29.700 0.034 0.000 0.912 98 E HN 1.382 nan 8.360 nan 0.000 0.489 99 G N 3.094 111.897 108.800 0.004 0.000 2.213 99 G HA2 -0.287 3.673 3.960 0.000 0.000 0.236 99 G HA3 -0.287 3.673 3.960 0.000 0.000 0.236 99 G C 0.235 175.120 174.900 -0.025 0.000 0.991 99 G CA -0.006 45.090 45.100 -0.007 0.000 0.629 99 G HN 0.563 nan 8.290 nan 0.000 0.517 100 E N 0.732 120.911 120.200 -0.034 0.000 2.442 100 E HA 0.304 4.654 4.350 0.000 0.000 0.260 100 E C 0.064 176.603 176.600 -0.103 0.000 1.148 100 E CA 0.277 56.636 56.400 -0.068 0.000 0.976 100 E CB 0.295 29.939 29.700 -0.094 0.000 0.967 100 E HN 0.107 nan 8.360 nan 0.000 0.454 101 K N 2.348 122.680 120.400 -0.113 0.000 2.235 101 K HA 0.451 4.771 4.320 0.000 0.000 0.266 101 K C -0.016 176.483 176.600 -0.168 0.000 0.980 101 K CA -0.337 55.883 56.287 -0.112 0.000 0.849 101 K CB 0.856 33.313 32.500 -0.071 0.000 1.098 101 K HN 0.469 nan 8.250 nan 0.000 0.445 102 I N -1.801 118.660 120.570 -0.183 0.000 3.174 102 I HA 0.478 4.648 4.170 0.000 0.000 0.313 102 I C -1.110 174.925 176.117 -0.135 0.000 1.155 102 I CA -0.996 60.169 61.300 -0.225 0.000 0.977 102 I CB 2.723 40.478 38.000 -0.407 0.000 1.248 102 I HN 0.241 nan 8.210 nan 0.000 0.453 103 D N 3.291 123.623 120.400 -0.113 0.000 2.461 103 D HA 0.440 5.080 4.640 0.000 0.000 0.240 103 D C -0.497 175.784 176.300 -0.032 0.000 1.094 103 D CA -0.157 53.809 54.000 -0.056 0.000 0.868 103 D CB 2.117 42.898 40.800 -0.031 0.000 1.062 103 D HN 0.733 nan 8.370 nan 0.000 0.530 104 A N 2.320 125.122 122.820 -0.030 0.000 2.310 104 A HA 0.458 4.778 4.320 0.000 0.000 0.300 104 A C 0.286 177.866 177.584 -0.007 0.000 1.269 104 A CA -0.192 51.838 52.037 -0.012 0.000 0.909 104 A CB 0.687 19.677 19.000 -0.017 0.000 1.144 104 A HN 0.349 nan 8.150 nan 0.000 0.540 105 T N 1.482 116.038 114.554 0.004 0.000 2.876 105 T HA 0.789 5.139 4.350 0.000 0.000 0.289 105 T C -0.038 174.657 174.700 -0.009 0.000 1.014 105 T CA 0.339 62.437 62.100 -0.003 0.000 0.986 105 T CB 1.398 70.266 68.868 -0.000 0.000 1.021 105 T HN 1.791 nan 8.240 nan 0.000 0.458 106 G N 1.468 110.258 108.800 -0.017 0.000 2.342 106 G HA2 0.419 4.379 3.960 0.000 0.000 0.297 106 G HA3 0.419 4.379 3.960 0.000 0.000 0.297 106 G C -0.907 173.979 174.900 -0.023 0.000 1.313 106 G CA -0.673 44.414 45.100 -0.021 0.000 0.830 106 G HN 0.731 nan 8.290 nan 0.000 0.506 107 T N 1.443 115.985 114.554 -0.021 0.000 2.793 107 T HA 0.385 4.735 4.350 0.000 0.000 0.289 107 T C 1.140 175.826 174.700 -0.023 0.000 0.956 107 T CA 0.927 63.014 62.100 -0.022 0.000 1.177 107 T CB 0.661 69.520 68.868 -0.015 0.000 0.897 107 T HN 0.997 nan 8.240 nan 0.000 0.533 108 S N 3.819 119.499 115.700 -0.032 0.000 2.566 108 S HA 0.062 4.532 4.470 0.000 0.000 0.280 108 S C 0.540 175.125 174.600 -0.026 0.000 1.343 108 S CA -0.337 57.842 58.200 -0.035 0.000 1.036 108 S CB 0.277 63.445 63.200 -0.053 0.000 0.866 108 S HN 0.545 nan 8.310 nan 0.000 0.526 109 K N 1.584 121.970 120.400 -0.023 0.000 2.380 109 K HA 0.212 4.532 4.320 0.000 0.000 0.267 109 K C 0.510 177.105 176.600 -0.009 0.000 0.990 109 K CA 0.346 56.625 56.287 -0.013 0.000 0.946 109 K CB 0.303 32.793 32.500 -0.016 0.000 0.937 109 K HN 0.756 nan 8.250 nan 0.000 0.491 110 G N 2.119 110.926 108.800 0.011 0.000 2.335 110 G HA2 0.122 4.082 3.960 0.000 0.000 0.314 110 G HA3 0.122 4.082 3.960 0.000 0.000 0.314 110 G C 0.417 175.337 174.900 0.034 0.000 1.129 110 G CA -0.453 44.675 45.100 0.046 0.000 0.912 110 G HN 0.447 nan 8.290 nan 0.000 0.443 111 K N 1.674 122.098 120.400 0.040 0.000 2.379 111 K HA 0.226 4.546 4.320 0.000 0.000 0.194 111 K C 1.564 178.169 176.600 0.007 0.000 1.031 111 K CA 0.643 56.936 56.287 0.010 0.000 1.037 111 K CB 0.466 32.955 32.500 -0.019 0.000 0.824 111 K HN 1.011 nan 8.250 nan 0.000 0.516 112 G N 0.774 109.591 108.800 0.028 0.000 2.484 112 G HA2 -0.239 3.721 3.960 0.000 0.000 0.225 112 G HA3 -0.239 3.721 3.960 0.000 0.000 0.225 112 G C -0.598 174.279 174.900 -0.039 0.000 1.250 112 G CA -0.254 44.809 45.100 -0.062 0.000 0.926 112 G HN 0.056 nan 8.290 nan 0.000 0.581 113 T N 2.808 117.324 114.554 -0.064 0.000 3.145 113 T HA 0.523 4.873 4.350 0.000 0.000 0.348 113 T C 0.476 175.159 174.700 -0.029 0.000 1.299 113 T CA -0.189 61.889 62.100 -0.036 0.000 1.037 113 T CB 0.882 69.720 68.868 -0.051 0.000 1.122 113 T HN 0.530 nan 8.240 nan 0.000 0.600 114 Q N 1.076 120.858 119.800 -0.031 0.000 2.177 114 Q HA 0.584 4.924 4.340 0.000 0.000 0.183 114 Q C 1.057 177.022 176.000 -0.059 0.000 1.040 114 Q CA -0.359 55.412 55.803 -0.053 0.000 1.089 114 Q CB 0.501 29.192 28.738 -0.080 0.000 1.130 114 Q HN 0.647 nan 8.270 nan 0.000 0.575 115 G N -0.777 107.983 108.800 -0.068 0.000 2.574 115 G HA2 0.359 4.319 3.960 0.000 0.000 0.248 115 G HA3 0.359 4.319 3.960 0.000 0.000 0.248 115 G C 0.590 175.420 174.900 -0.116 0.000 1.422 115 G CA 0.153 45.214 45.100 -0.065 0.000 1.051 115 G HN 0.399 nan 8.290 nan 0.000 0.560 116 V N -3.325 116.509 119.914 -0.133 0.000 3.644 116 V HA 0.298 4.418 4.120 0.000 0.000 0.267 116 V C 2.282 178.290 176.094 -0.144 0.000 1.277 116 V CA 0.756 62.878 62.300 -0.297 0.000 1.096 116 V CB -0.258 31.137 31.823 -0.712 0.000 0.828 116 V HN 0.515 nan 8.190 nan 0.000 0.446 117 M N 0.364 119.969 119.600 0.008 0.000 2.394 117 M HA 0.146 4.626 4.480 0.000 0.000 0.266 117 M C 2.025 178.350 176.300 0.041 0.000 1.098 117 M CA 1.430 56.798 55.300 0.114 0.000 1.149 117 M CB 0.106 32.774 32.600 0.114 0.000 1.369 117 M HN 0.301 nan 8.290 nan 0.000 0.450 118 K N -0.384 119.993 120.400 -0.038 0.000 2.358 118 K HA 0.084 4.404 4.320 0.000 0.000 0.197 118 K C 1.692 178.181 176.600 -0.185 0.000 1.025 118 K CA 0.108 56.347 56.287 -0.079 0.000 1.104 118 K CB 0.527 32.982 32.500 -0.074 0.000 0.855 118 K HN 0.073 nan 8.250 nan 0.000 0.531 119 R N -1.259 119.070 120.500 -0.285 0.000 2.225 119 R HA 0.106 4.446 4.340 0.000 0.000 0.194 119 R C 0.224 175.975 176.300 -0.916 0.000 0.949 119 R CA 0.466 56.161 56.100 -0.675 0.000 1.088 119 R CB 0.318 30.145 30.300 -0.788 0.000 1.106 119 R HN 0.234 nan 8.270 nan 0.000 0.566 120 W N 0.240 121.518 121.300 -0.038 0.000 2.324 120 W HA 0.386 5.046 4.660 0.000 0.000 0.316 120 W C 0.331 176.970 176.519 0.200 0.000 0.927 120 W CA -0.527 56.865 57.345 0.078 0.000 1.438 120 W CB 0.835 30.350 29.460 0.092 0.000 1.085 120 W HN 0.077 nan 8.180 nan 0.000 0.532 121 N N -0.885 117.995 118.700 0.301 0.000 1.631 121 N HA -0.313 4.427 4.740 0.000 0.000 0.211 121 N C 0.776 176.516 175.510 0.384 0.000 1.018 121 N CA 2.177 55.384 53.050 0.261 0.000 4.261 121 N CB -1.349 37.272 38.487 0.222 0.000 0.669 121 N HN 0.239 nan 8.380 nan 0.000 0.246 122 F N -0.069 119.974 119.950 0.156 0.000 2.636 122 F HA -0.320 4.207 4.527 0.000 0.000 0.222 122 F C 1.487 177.340 175.800 0.090 0.000 1.471 122 F CA 3.510 61.586 58.000 0.126 0.000 1.965 122 F CB -1.328 37.761 39.000 0.147 0.000 0.463 122 F HN 0.710 nan 8.300 nan 0.000 0.244 123 A N -1.318 121.673 122.820 0.284 0.000 2.420 123 A HA 0.418 4.738 4.320 0.000 0.000 0.220 123 A C 0.974 178.655 177.584 0.162 0.000 2.885 123 A CA 0.958 53.087 52.037 0.153 0.000 1.558 123 A CB -1.422 17.609 19.000 0.052 0.000 0.178 123 A HN 2.528 nan 8.150 nan 0.000 0.541 124 G N -0.534 108.397 108.800 0.219 0.000 2.561 124 G HA2 0.234 4.194 3.960 0.000 0.000 0.360 124 G HA3 0.234 4.194 3.960 0.000 0.000 0.360 124 G C 1.023 175.993 174.900 0.117 0.000 1.328 124 G CA 0.966 46.180 45.100 0.191 0.000 0.918 124 G HN 2.146 nan 8.290 nan 0.000 0.542 125 G N -1.493 107.364 108.800 0.095 0.000 3.247 125 G HA2 0.760 4.720 3.960 0.000 0.000 0.199 125 G HA3 0.760 4.720 3.960 0.000 0.000 0.199 125 G C -2.145 172.754 174.900 -0.001 0.000 1.172 125 G CA 0.141 45.262 45.100 0.036 0.000 0.844 125 G HN 0.811 nan 8.290 nan 0.000 0.619 126 P HA 0.210 nan 4.420 nan 0.000 0.277 126 P C 0.349 177.542 177.300 -0.178 0.000 1.388 126 P CA 1.468 64.507 63.100 -0.102 0.000 1.019 126 P CB 0.390 32.013 31.700 -0.128 0.000 1.111 127 A N -2.222 120.454 122.820 -0.239 0.000 2.414 127 A HA 0.169 4.489 4.320 0.000 0.000 0.165 127 A C 1.263 178.498 177.584 -0.582 0.000 1.718 127 A CA 0.865 52.686 52.037 -0.360 0.000 1.268 127 A CB -0.601 18.334 19.000 -0.108 0.000 1.547 127 A HN 0.439 nan 8.150 nan 0.000 0.462 128 S N -1.358 114.106 115.700 -0.394 0.000 2.692 128 S HA 0.187 4.657 4.470 0.000 0.000 0.269 128 S C 0.080 174.433 174.600 -0.413 0.000 1.080 128 S CA 0.112 58.050 58.200 -0.437 0.000 1.058 128 S CB -0.509 62.506 63.200 -0.308 0.000 0.982 128 S HN 0.334 nan 8.310 nan 0.000 0.534 129 H N 3.424 122.325 119.070 -0.281 0.000 2.923 129 H HA 0.625 5.181 4.556 0.000 0.000 0.251 129 H C 1.185 176.379 175.328 -0.224 0.000 1.741 129 H CA 0.452 56.379 56.048 -0.202 0.000 1.387 129 H CB -0.360 29.320 29.762 -0.137 0.000 1.740 129 H HN 0.693 nan 8.280 nan 0.000 0.544 130 G N 1.099 109.779 108.800 -0.199 0.000 3.226 130 G HA2 -0.069 3.891 3.960 0.000 0.000 0.668 130 G HA3 -0.069 3.891 3.960 0.000 0.000 0.668 130 G C -0.083 174.690 174.900 -0.212 0.000 1.647 130 G CA 0.261 45.254 45.100 -0.177 0.000 1.202 130 G HN 0.695 nan 8.290 nan 0.000 0.598 131 S N -0.203 115.427 115.700 -0.117 0.000 3.633 131 S HA 0.570 5.041 4.470 0.000 0.000 0.282 131 S C 0.492 175.237 174.600 0.241 0.000 1.182 131 S CA 0.555 58.748 58.200 -0.012 0.000 1.591 131 S CB 0.041 63.105 63.200 -0.226 0.000 1.567 131 S HN 2.168 nan 8.310 nan 0.000 0.329 132 K N -0.311 120.392 120.400 0.506 0.000 2.778 132 K HA 0.003 4.323 4.320 0.000 0.000 0.159 132 K C -0.189 176.608 176.600 0.329 0.000 1.232 132 K CA 0.232 56.764 56.287 0.408 0.000 0.707 132 K CB -1.004 31.617 32.500 0.201 0.000 2.591 132 K HN 0.278 nan 8.250 nan 0.000 0.686 133 K N 1.092 121.704 120.400 0.354 0.000 2.514 133 K HA 0.139 4.459 4.320 0.000 0.000 0.207 133 K C -0.730 176.030 176.600 0.268 0.000 1.035 133 K CA -0.673 55.753 56.287 0.231 0.000 1.113 133 K CB 0.212 32.793 32.500 0.134 0.000 0.846 133 K HN 0.061 nan 8.250 nan 0.000 0.491 134 W N 2.428 123.702 121.300 -0.044 0.000 2.456 134 W HA -0.121 4.539 4.660 0.000 0.000 0.343 134 W C 1.392 177.859 176.519 -0.087 0.000 1.211 134 W CA 0.653 57.898 57.345 -0.166 0.000 1.353 134 W CB -0.266 29.064 29.460 -0.216 0.000 1.189 134 W HN 0.318 nan 8.180 nan 0.000 0.587 135 H N -1.416 117.821 119.070 0.277 0.000 1.452 135 H HA -0.333 4.223 4.556 0.000 0.000 0.090 135 H C 1.086 176.512 175.328 0.163 0.000 2.961 135 H CA 1.189 57.348 56.048 0.184 0.000 1.901 135 H CB -1.249 28.611 29.762 0.164 0.000 2.257 135 H HN 0.545 nan 8.280 nan 0.000 0.961 136 R N 1.775 122.455 120.500 0.301 0.000 2.655 136 R HA 0.017 4.357 4.340 0.000 0.000 0.266 136 R C 0.108 176.519 176.300 0.185 0.000 0.981 136 R CA 1.286 57.513 56.100 0.211 0.000 1.098 136 R CB 0.208 30.595 30.300 0.145 0.000 0.928 136 R HN 0.678 nan 8.270 nan 0.000 0.425 137 R N 2.800 123.409 120.500 0.181 0.000 5.072 137 R HA -0.015 4.325 4.340 0.000 0.000 0.283 137 R C -2.726 173.696 176.300 0.203 0.000 0.770 137 R CA -0.544 55.650 56.100 0.156 0.000 1.322 137 R CB 0.044 30.426 30.300 0.137 0.000 1.428 137 R HN 0.540 nan 8.270 nan 0.000 0.616 138 P HA 0.074 nan 4.420 nan 0.000 0.269 138 P C 0.097 177.510 177.300 0.188 0.000 1.217 138 P CA 0.541 63.852 63.100 0.351 0.000 0.783 138 P CB 1.051 32.989 31.700 0.397 0.000 0.898 139 G N 0.887 109.768 108.800 0.135 0.000 2.557 139 G HA2 0.003 3.963 3.960 0.000 0.000 0.213 139 G HA3 0.003 3.963 3.960 0.000 0.000 0.213 139 G C 0.477 175.412 174.900 0.058 0.000 1.221 139 G CA 0.495 45.640 45.100 0.075 0.000 0.832 139 G HN 0.697 nan 8.290 nan 0.000 0.556 140 S N -1.071 114.654 115.700 0.042 0.000 2.578 140 S HA 0.545 5.015 4.470 0.000 0.000 0.301 140 S C 0.898 175.514 174.600 0.027 0.000 1.091 140 S CA -0.807 57.407 58.200 0.023 0.000 1.032 140 S CB 1.662 64.863 63.200 0.002 0.000 1.064 140 S HN 0.156 nan 8.310 nan 0.000 0.508 141 I N 2.238 122.806 120.570 -0.002 0.000 3.081 141 I HA 0.305 4.475 4.170 0.000 0.000 0.274 141 I C 1.514 177.568 176.117 -0.105 0.000 1.178 141 I CA 0.538 61.821 61.300 -0.028 0.000 1.460 141 I CB -0.000 37.975 38.000 -0.040 0.000 1.137 141 I HN 0.809 nan 8.210 nan 0.000 0.443 142 G N -0.474 108.257 108.800 -0.116 0.000 3.551 142 G HA2 0.301 4.261 3.960 0.000 0.000 0.174 142 G HA3 0.301 4.261 3.960 0.000 0.000 0.174 142 G C 0.096 174.935 174.900 -0.102 0.000 1.280 142 G CA 0.171 45.151 45.100 -0.198 0.000 1.236 142 G HN 0.088 nan 8.290 nan 0.000 0.731 143 Q N -1.645 118.098 119.800 -0.094 0.000 2.006 143 Q HA 0.595 4.935 4.340 0.000 0.000 0.158 143 Q C 0.887 176.867 176.000 -0.033 0.000 0.530 143 Q CA 0.104 55.883 55.803 -0.039 0.000 0.784 143 Q CB 1.347 30.078 28.738 -0.012 0.000 1.031 143 Q HN 0.457 nan 8.270 nan 0.000 0.368 144 R N -1.194 119.285 120.500 -0.035 0.000 3.921 144 R HA 0.223 4.563 4.340 0.000 0.000 0.255 144 R C -0.251 176.035 176.300 -0.024 0.000 0.937 144 R CA -0.417 55.667 56.100 -0.026 0.000 0.749 144 R CB -0.102 30.189 30.300 -0.015 0.000 1.816 144 R HN -0.012 nan 8.270 nan 0.000 0.395 145 K N 0.453 120.843 120.400 -0.016 0.000 2.242 145 K HA -0.132 4.188 4.320 0.000 0.000 0.206 145 K C 0.067 176.660 176.600 -0.011 0.000 1.045 145 K CA 2.102 58.382 56.287 -0.013 0.000 0.930 145 K CB -0.451 32.044 32.500 -0.008 0.000 0.726 145 K HN 0.588 nan 8.250 nan 0.000 0.462 146 T N -0.849 113.701 114.554 -0.007 0.000 2.913 146 T HA 0.162 4.512 4.350 0.000 0.000 0.297 146 T C -2.256 172.443 174.700 -0.002 0.000 1.029 146 T CA -1.579 60.522 62.100 0.002 0.000 1.104 146 T CB 1.074 69.949 68.868 0.010 0.000 0.964 146 T HN -0.038 nan 8.240 nan 0.000 0.532 147 P HA -0.168 nan 4.420 nan 0.000 0.014 147 P C 0.831 178.102 177.300 -0.047 0.000 0.577 147 P CA 1.275 64.381 63.100 0.009 0.000 1.035 147 P CB -1.318 30.420 31.700 0.063 0.000 1.908 148 G N -0.397 108.383 108.800 -0.034 0.000 3.270 148 G HA2 -0.019 3.941 3.960 0.000 0.000 0.207 148 G HA3 -0.019 3.941 3.960 0.000 0.000 0.207 148 G C 0.683 175.546 174.900 -0.061 0.000 1.249 148 G CA 0.171 45.244 45.100 -0.045 0.000 1.214 148 G HN 0.530 nan 8.290 nan 0.000 0.502 149 R N -2.261 118.183 120.500 -0.093 0.000 3.080 149 R HA 0.793 5.133 4.340 0.000 0.000 0.248 149 R C -1.417 174.761 176.300 -0.204 0.000 1.324 149 R CA -0.955 55.084 56.100 -0.102 0.000 1.036 149 R CB 1.341 31.606 30.300 -0.058 0.000 1.360 149 R HN 0.134 nan 8.270 nan 0.000 0.479 150 V N 0.704 120.503 119.914 -0.192 0.000 2.769 150 V HA 0.522 4.642 4.120 0.000 0.000 0.312 150 V C -1.224 174.765 176.094 -0.175 0.000 1.061 150 V CA -0.946 61.169 62.300 -0.308 0.000 0.931 150 V CB 1.457 33.177 31.823 -0.171 0.000 1.010 150 V HN 0.599 nan 8.190 nan 0.000 0.433 151 Y N 3.349 123.642 120.300 -0.012 0.000 2.550 151 Y HA 0.262 4.812 4.550 0.000 0.000 0.343 151 Y C 1.160 177.049 175.900 -0.020 0.000 1.245 151 Y CA -0.201 57.889 58.100 -0.018 0.000 1.462 151 Y CB 0.307 38.751 38.460 -0.026 0.000 1.340 151 Y HN 0.484 nan 8.280 nan 0.000 0.604 152 K N 1.834 122.333 120.400 0.164 0.000 2.155 152 K HA 0.317 4.637 4.320 0.000 0.000 0.240 152 K C 0.526 177.156 176.600 0.049 0.000 1.193 152 K CA 0.487 56.820 56.287 0.077 0.000 1.104 152 K CB -0.474 32.057 32.500 0.052 0.000 1.558 152 K HN 1.054 nan 8.250 nan 0.000 0.313 153 G N 2.077 110.902 108.800 0.043 0.000 3.751 153 G HA2 -0.176 3.784 3.960 0.000 0.000 0.216 153 G HA3 -0.176 3.784 3.960 0.000 0.000 0.216 153 G C -0.514 174.347 174.900 -0.064 0.000 0.911 153 G CA -0.753 44.336 45.100 -0.017 0.000 0.869 153 G HN 0.453 nan 8.290 nan 0.000 0.462 154 K N 3.213 123.619 120.400 0.010 0.000 2.321 154 K HA 0.142 4.462 4.320 0.000 0.000 0.266 154 K C 0.425 176.966 176.600 -0.099 0.000 1.215 154 K CA 0.025 56.309 56.287 -0.006 0.000 1.225 154 K CB 0.081 32.620 32.500 0.064 0.000 0.827 154 K HN 0.174 nan 8.250 nan 0.000 0.478 155 R N 3.810 124.118 120.500 -0.319 0.000 2.500 155 R HA -0.060 4.280 4.340 0.000 0.000 0.281 155 R C 0.170 176.332 176.300 -0.230 0.000 0.953 155 R CA 0.891 56.568 56.100 -0.705 0.000 1.108 155 R CB -0.502 28.912 30.300 -1.476 0.000 0.901 155 R HN 0.776 nan 8.270 nan 0.000 0.410 156 M N 0.368 120.025 119.600 0.095 0.000 2.813 156 M HA 0.366 4.846 4.480 0.000 0.000 0.270 156 M C -0.537 175.855 176.300 0.154 0.000 1.267 156 M CA -1.166 54.179 55.300 0.075 0.000 0.822 156 M CB 1.783 34.419 32.600 0.059 0.000 1.671 156 M HN 0.561 nan 8.290 nan 0.000 0.468 157 A N 0.995 123.839 122.820 0.039 0.000 2.561 157 A HA 0.514 4.834 4.320 0.000 0.000 0.251 157 A C 0.301 177.915 177.584 0.050 0.000 1.062 157 A CA 0.921 52.967 52.037 0.016 0.000 0.761 157 A CB -1.033 17.969 19.000 0.004 0.000 0.986 157 A HN 0.892 nan 8.150 nan 0.000 0.510 158 G N 0.778 109.598 108.800 0.032 0.000 2.677 158 G HA2 0.466 4.426 3.960 0.000 0.000 0.291 158 G HA3 0.466 4.426 3.960 0.000 0.000 0.291 158 G C -0.820 174.120 174.900 0.068 0.000 1.435 158 G CA -0.717 44.422 45.100 0.065 0.000 0.826 158 G HN 0.968 nan 8.290 nan 0.000 0.491 159 H N 0.759 119.814 119.070 -0.025 0.000 3.184 159 H HA 0.249 4.805 4.556 0.000 0.000 0.274 159 H C 0.460 175.745 175.328 -0.072 0.000 0.962 159 H CA 0.006 56.029 56.048 -0.042 0.000 1.441 159 H CB 0.322 30.069 29.762 -0.024 0.000 1.518 159 H HN 0.533 nan 8.280 nan 0.000 0.539 160 M N 6.042 125.684 119.600 0.069 0.000 2.336 160 M HA 0.460 4.940 4.480 0.000 0.000 0.342 160 M C 0.153 176.383 176.300 -0.116 0.000 1.128 160 M CA 0.608 55.832 55.300 -0.127 0.000 1.016 160 M CB 1.641 34.134 32.600 -0.178 0.000 1.665 160 M HN 0.873 nan 8.290 nan 0.000 0.445 161 G N 3.978 112.663 108.800 -0.191 0.000 2.545 161 G HA2 -0.167 3.793 3.960 0.000 0.000 0.216 161 G HA3 -0.167 3.793 3.960 0.000 0.000 0.216 161 G C -0.057 174.737 174.900 -0.177 0.000 1.314 161 G CA 0.137 45.153 45.100 -0.140 0.000 0.906 161 G HN 1.999 nan 8.290 nan 0.000 0.563 162 M N -0.313 119.236 119.600 -0.086 0.000 2.612 162 M HA -0.150 4.330 4.480 0.000 0.000 0.194 162 M C 0.050 176.282 176.300 -0.114 0.000 0.530 162 M CA 2.260 57.517 55.300 -0.072 0.000 0.548 162 M CB -1.725 30.860 32.600 -0.025 0.000 2.013 162 M HN 0.780 nan 8.290 nan 0.000 0.711 163 E N -0.320 119.816 120.200 -0.108 0.000 2.281 163 E HA 0.468 4.818 4.350 0.000 0.000 0.257 163 E C -0.369 176.196 176.600 -0.058 0.000 0.971 163 E CA -1.185 55.160 56.400 -0.092 0.000 0.839 163 E CB 1.212 30.849 29.700 -0.105 0.000 1.238 163 E HN 0.338 nan 8.360 nan 0.000 0.412 164 R N 1.591 122.062 120.500 -0.048 0.000 2.272 164 R HA 0.199 4.539 4.340 0.000 0.000 0.334 164 R C -1.236 175.046 176.300 -0.030 0.000 1.117 164 R CA -0.099 55.980 56.100 -0.035 0.000 0.966 164 R CB -0.079 30.202 30.300 -0.032 0.000 1.049 164 R HN 0.157 nan 8.270 nan 0.000 0.477 165 V N 3.849 123.746 119.914 -0.029 0.000 2.483 165 V HA 0.353 4.473 4.120 0.000 0.000 0.295 165 V C -0.047 176.036 176.094 -0.019 0.000 1.035 165 V CA -0.421 61.864 62.300 -0.024 0.000 0.896 165 V CB 2.095 33.902 31.823 -0.027 0.000 0.986 165 V HN 0.729 nan 8.190 nan 0.000 0.447 166 T N 3.998 118.544 114.554 -0.015 0.000 2.881 166 T HA 0.520 4.870 4.350 0.000 0.000 0.291 166 T C -0.539 174.154 174.700 -0.012 0.000 0.990 166 T CA -0.319 61.774 62.100 -0.012 0.000 0.976 166 T CB 1.497 70.360 68.868 -0.007 0.000 0.970 166 T HN 0.347 nan 8.240 nan 0.000 0.438 167 V N 4.272 124.177 119.914 -0.015 0.000 2.532 167 V HA 0.511 4.631 4.120 0.000 0.000 0.295 167 V C -0.097 175.984 176.094 -0.022 0.000 1.041 167 V CA -0.867 61.422 62.300 -0.018 0.000 0.926 167 V CB 1.652 33.463 31.823 -0.020 0.000 0.992 167 V HN 0.824 nan 8.190 nan 0.000 0.457 168 Q N 2.139 121.926 119.800 -0.022 0.000 2.351 168 Q HA 0.546 4.886 4.340 0.000 0.000 0.273 168 Q C -0.671 175.309 176.000 -0.033 0.000 1.077 168 Q CA -0.981 54.805 55.803 -0.027 0.000 0.843 168 Q CB 1.368 30.094 28.738 -0.020 0.000 1.367 168 Q HN 0.690 nan 8.270 nan 0.000 0.449 169 N N 1.040 119.714 118.700 -0.043 0.000 2.522 169 N HA -0.154 4.586 4.740 0.000 0.000 0.281 169 N C -1.698 173.782 175.510 -0.051 0.000 1.267 169 N CA 0.582 53.604 53.050 -0.047 0.000 0.675 169 N CB -0.696 37.771 38.487 -0.033 0.000 0.890 169 N HN 0.502 nan 8.380 nan 0.000 0.542 170 L N 0.614 121.796 121.223 -0.069 0.000 2.341 170 L HA 0.479 4.819 4.340 0.000 0.000 0.267 170 L C 0.692 177.518 176.870 -0.074 0.000 1.009 170 L CA -0.706 54.094 54.840 -0.066 0.000 0.819 170 L CB 2.193 44.210 42.059 -0.070 0.000 1.323 170 L HN 0.249 nan 8.230 nan 0.000 0.425 171 E N 0.722 120.889 120.200 -0.055 0.000 2.216 171 E HA 0.353 4.703 4.350 0.000 0.000 0.279 171 E C -1.337 175.236 176.600 -0.045 0.000 0.997 171 E CA -0.689 55.683 56.400 -0.048 0.000 0.817 171 E CB 1.934 31.616 29.700 -0.031 0.000 1.096 171 E HN 0.284 nan 8.360 nan 0.000 0.393 172 V N 6.370 126.258 119.914 -0.043 0.000 2.304 172 V HA 0.015 4.135 4.120 0.000 0.000 0.262 172 V C 1.269 177.362 176.094 -0.002 0.000 1.061 172 V CA -0.190 62.097 62.300 -0.022 0.000 0.872 172 V CB 0.594 32.408 31.823 -0.015 0.000 1.077 172 V HN 0.698 nan 8.190 nan 0.000 0.480 173 V N 3.170 123.084 119.914 -0.000 0.000 2.219 173 V HA -0.141 3.979 4.120 0.000 0.000 0.248 173 V C 1.021 177.127 176.094 0.020 0.000 1.053 173 V CA 1.873 64.178 62.300 0.008 0.000 1.009 173 V CB -0.108 31.718 31.823 0.004 0.000 0.636 173 V HN 0.905 nan 8.190 nan 0.000 0.445 174 E N -1.487 118.728 120.200 0.025 0.000 2.367 174 E HA 0.598 4.948 4.350 0.000 0.000 0.273 174 E C -1.664 174.961 176.600 0.041 0.000 0.903 174 E CA -0.656 55.764 56.400 0.033 0.000 0.764 174 E CB 2.177 31.896 29.700 0.032 0.000 1.252 174 E HN 0.304 nan 8.360 nan 0.000 0.446 175 I N 2.922 123.518 120.570 0.044 0.000 2.466 175 I HA 0.418 4.588 4.170 0.000 0.000 0.289 175 I C -0.494 175.645 176.117 0.037 0.000 1.026 175 I CA -0.718 60.612 61.300 0.050 0.000 1.078 175 I CB 1.891 39.929 38.000 0.064 0.000 1.249 175 I HN 0.304 nan 8.210 nan 0.000 0.429 176 R N 4.841 125.361 120.500 0.033 0.000 2.239 176 R HA 0.648 4.988 4.340 0.000 0.000 0.332 176 R C -0.263 176.049 176.300 0.020 0.000 0.988 176 R CA -0.494 55.621 56.100 0.025 0.000 0.859 176 R CB 1.743 32.057 30.300 0.024 0.000 1.148 176 R HN 0.724 nan 8.270 nan 0.000 0.482 177 A N 1.075 123.905 122.820 0.016 0.000 2.351 177 A HA 0.557 4.878 4.320 0.000 0.000 0.257 177 A C 1.218 178.806 177.584 0.008 0.000 1.087 177 A CA 0.505 52.547 52.037 0.009 0.000 0.798 177 A CB 0.400 19.404 19.000 0.006 0.000 1.033 177 A HN 0.882 nan 8.150 nan 0.000 0.488 178 G N -0.010 108.792 108.800 0.004 0.000 2.175 178 G HA2 -0.193 3.767 3.960 0.000 0.000 0.244 178 G HA3 -0.193 3.767 3.960 0.000 0.000 0.244 178 G C 0.220 175.123 174.900 0.005 0.000 0.982 178 G CA 0.722 45.824 45.100 0.003 0.000 0.641 178 G HN 0.801 nan 8.290 nan 0.000 0.527 179 E N -0.897 119.308 120.200 0.009 0.000 2.653 179 E HA 0.140 4.490 4.350 0.000 0.000 0.218 179 E C 1.020 177.630 176.600 0.017 0.000 0.911 179 E CA 0.101 56.508 56.400 0.012 0.000 1.355 179 E CB 0.325 30.034 29.700 0.015 0.000 1.314 179 E HN 0.291 nan 8.360 nan 0.000 0.686 180 N N 0.777 119.486 118.700 0.015 0.000 2.713 180 N HA -0.194 4.546 4.740 0.000 0.000 0.251 180 N C -0.693 174.836 175.510 0.031 0.000 1.117 180 N CA 0.871 53.932 53.050 0.019 0.000 0.770 180 N CB -1.371 37.132 38.487 0.027 0.000 1.137 180 N HN 0.185 nan 8.380 nan 0.000 0.566 181 L N 0.188 121.429 121.223 0.031 0.000 2.421 181 L HA 0.633 4.973 4.340 0.000 0.000 0.263 181 L C 0.497 177.391 176.870 0.040 0.000 1.122 181 L CA -0.577 54.285 54.840 0.036 0.000 0.804 181 L CB 1.269 43.346 42.059 0.031 0.000 1.150 181 L HN 0.159 nan 8.230 nan 0.000 0.457 182 I N 1.842 122.438 120.570 0.044 0.000 2.722 182 I HA 0.348 4.518 4.170 0.000 0.000 0.292 182 I C -1.448 174.693 176.117 0.041 0.000 1.267 182 I CA -0.549 60.783 61.300 0.053 0.000 1.036 182 I CB 1.958 40.009 38.000 0.085 0.000 1.281 182 I HN 0.468 nan 8.210 nan 0.000 0.423 183 L N 7.394 128.637 121.223 0.034 0.000 2.289 183 L HA 0.655 4.995 4.340 0.000 0.000 0.285 183 L C -0.858 176.019 176.870 0.012 0.000 1.049 183 L CA -0.839 54.012 54.840 0.018 0.000 0.804 183 L CB 1.561 43.629 42.059 0.014 0.000 1.195 183 L HN 0.296 nan 8.230 nan 0.000 0.428 184 V N 3.005 122.919 119.914 -0.000 0.000 2.623 184 V HA 0.240 4.360 4.120 0.000 0.000 0.304 184 V C 0.144 176.224 176.094 -0.023 0.000 1.054 184 V CA -0.992 61.300 62.300 -0.013 0.000 0.882 184 V CB 1.966 33.780 31.823 -0.014 0.000 1.002 184 V HN 0.685 nan 8.190 nan 0.000 0.424 185 K N 2.507 122.890 120.400 -0.029 0.000 2.505 185 K HA 0.282 4.602 4.320 0.000 0.000 0.272 185 K C 1.058 177.637 176.600 -0.036 0.000 0.963 185 K CA 1.482 57.748 56.287 -0.035 0.000 0.932 185 K CB 0.067 32.547 32.500 -0.033 0.000 0.924 185 K HN 1.300 nan 8.250 nan 0.000 0.520 186 G N 0.401 109.177 108.800 -0.040 0.000 2.606 186 G HA2 -0.224 3.736 3.960 0.000 0.000 0.285 186 G HA3 -0.224 3.736 3.960 0.000 0.000 0.285 186 G C -0.557 174.322 174.900 -0.034 0.000 1.311 186 G CA -0.081 44.996 45.100 -0.037 0.000 0.922 186 G HN 0.920 nan 8.290 nan 0.000 0.559 187 A N -0.975 121.827 122.820 -0.030 0.000 2.325 187 A HA 0.806 5.126 4.320 0.000 0.000 0.333 187 A C -0.000 177.570 177.584 -0.023 0.000 1.155 187 A CA -0.477 51.544 52.037 -0.026 0.000 0.814 187 A CB 0.954 19.939 19.000 -0.026 0.000 1.206 187 A HN 1.024 nan 8.150 nan 0.000 0.482 188 I N 2.160 122.718 120.570 -0.020 0.000 2.509 188 I HA 0.327 4.497 4.170 0.000 0.000 0.293 188 I C -2.087 174.020 176.117 -0.017 0.000 1.020 188 I CA -2.122 59.168 61.300 -0.018 0.000 1.088 188 I CB 2.263 40.254 38.000 -0.014 0.000 1.267 188 I HN 0.495 nan 8.210 nan 0.000 0.430 189 P HA -0.004 nan 4.420 nan 0.000 0.275 189 P C 0.090 177.380 177.300 -0.017 0.000 1.262 189 P CA 0.420 63.508 63.100 -0.020 0.000 0.834 189 P CB 0.133 31.820 31.700 -0.022 0.000 1.098 190 G N -1.385 107.405 108.800 -0.017 0.000 3.085 190 G HA2 0.023 3.983 3.960 0.000 0.000 0.455 190 G HA3 0.023 3.983 3.960 0.000 0.000 0.455 190 G C 0.186 175.081 174.900 -0.008 0.000 1.592 190 G CA -0.370 44.723 45.100 -0.012 0.000 1.083 190 G HN 0.623 nan 8.290 nan 0.000 0.574 191 A N 1.283 124.101 122.820 -0.003 0.000 2.346 191 A HA 0.536 4.856 4.320 0.000 0.000 0.255 191 A C 0.905 178.492 177.584 0.004 0.000 1.113 191 A CA 0.137 52.173 52.037 -0.000 0.000 0.798 191 A CB 0.165 19.167 19.000 0.003 0.000 1.073 191 A HN 0.917 nan 8.150 nan 0.000 0.502 192 N N -0.439 118.264 118.700 0.005 0.000 2.525 192 N HA 0.383 5.123 4.740 0.000 0.000 0.271 192 N C 0.950 176.471 175.510 0.018 0.000 1.194 192 N CA 1.172 54.228 53.050 0.010 0.000 0.964 192 N CB 1.081 39.573 38.487 0.008 0.000 1.126 192 N HN 1.310 nan 8.380 nan 0.000 0.452 193 G N -0.143 108.674 108.800 0.028 0.000 2.159 193 G HA2 -0.208 3.752 3.960 0.000 0.000 0.256 193 G HA3 -0.208 3.752 3.960 0.000 0.000 0.256 193 G C 0.489 175.418 174.900 0.047 0.000 0.977 193 G CA 0.172 45.297 45.100 0.042 0.000 0.652 193 G HN 0.869 nan 8.290 nan 0.000 0.531 194 G N -0.712 108.107 108.800 0.031 0.000 2.476 194 G HA2 0.663 4.623 3.960 0.000 0.000 0.286 194 G HA3 0.663 4.623 3.960 0.000 0.000 0.286 194 G C 0.020 174.930 174.900 0.017 0.000 1.177 194 G CA -0.135 44.979 45.100 0.024 0.000 0.870 194 G HN 1.045 nan 8.290 nan 0.000 0.528 195 L N 1.496 122.724 121.223 0.008 0.000 2.371 195 L HA 0.665 5.005 4.340 0.000 0.000 0.272 195 L C 0.134 176.975 176.870 -0.049 0.000 1.124 195 L CA -0.265 54.555 54.840 -0.033 0.000 0.816 195 L CB 1.496 43.546 42.059 -0.015 0.000 1.129 195 L HN 0.646 nan 8.230 nan 0.000 0.448 196 V N 2.850 122.711 119.914 -0.088 0.000 2.969 196 V HA 0.716 4.836 4.120 0.000 0.000 0.304 196 V C -1.068 174.995 176.094 -0.052 0.000 1.192 196 V CA -0.748 61.520 62.300 -0.053 0.000 0.962 196 V CB 1.465 33.267 31.823 -0.034 0.000 1.045 196 V HN 0.580 nan 8.190 nan 0.000 0.428 197 V N 4.513 124.427 119.914 0.000 0.000 2.581 197 V HA 0.757 4.877 4.120 0.000 0.000 0.303 197 V C -0.642 175.511 176.094 0.098 0.000 1.041 197 V CA -0.542 61.801 62.300 0.073 0.000 0.907 197 V CB 1.518 33.409 31.823 0.113 0.000 0.994 197 V HN 0.815 nan 8.190 nan 0.000 0.442 198 L N 5.176 126.492 121.223 0.156 0.000 2.410 198 L HA 0.809 5.149 4.340 0.000 0.000 0.270 198 L C -0.263 176.755 176.870 0.246 0.000 0.983 198 L CA -0.396 54.539 54.840 0.160 0.000 0.822 198 L CB 2.082 44.271 42.059 0.217 0.000 1.285 198 L HN 0.635 nan 8.230 nan 0.000 0.409 199 R N 0.238 120.795 120.500 0.095 0.000 2.855 199 R HA 0.716 5.056 4.340 0.000 0.000 0.266 199 R C -0.518 175.714 176.300 -0.112 0.000 1.034 199 R CA -0.866 55.290 56.100 0.092 0.000 0.944 199 R CB 1.453 31.828 30.300 0.126 0.000 1.219 199 R HN 0.516 nan 8.270 nan 0.000 0.474 200 S N 0.496 116.158 115.700 -0.063 0.000 2.560 200 S HA 0.270 4.740 4.470 0.000 0.000 0.276 200 S C 0.148 174.702 174.600 -0.076 0.000 1.350 200 S CA -0.062 58.070 58.200 -0.113 0.000 1.024 200 S CB 0.201 63.403 63.200 0.003 0.000 0.864 200 S HN 0.673 nan 8.310 nan 0.000 0.536 201 A N 3.159 125.929 122.820 -0.083 0.000 2.553 201 A HA 0.434 4.754 4.320 0.000 0.000 0.258 201 A C 1.495 179.069 177.584 -0.017 0.000 1.069 201 A CA 0.409 52.414 52.037 -0.052 0.000 0.767 201 A CB -0.777 18.194 19.000 -0.048 0.000 0.997 201 A HN 1.326 nan 8.150 nan 0.000 0.512 202 A N 2.776 125.592 122.820 -0.007 0.000 1.859 202 A HA 0.004 4.324 4.320 0.000 0.000 0.217 202 A C 1.221 178.810 177.584 0.009 0.000 1.198 202 A CA 2.117 54.160 52.037 0.011 0.000 0.629 202 A CB -0.164 18.843 19.000 0.012 0.000 0.830 202 A HN 0.681 nan 8.150 nan 0.000 0.446 203 K N -1.719 118.681 120.400 0.000 0.000 2.652 203 K HA 0.657 4.977 4.320 0.000 0.000 0.249 203 K C -1.045 175.551 176.600 -0.006 0.000 0.986 203 K CA 0.635 56.922 56.287 0.001 0.000 0.867 203 K CB 1.606 34.108 32.500 0.003 0.000 1.201 203 K HN 0.480 nan 8.250 nan 0.000 0.450 204 A N 1.742 124.557 122.820 -0.008 0.000 2.387 204 A HA 0.795 5.115 4.320 0.000 0.000 0.303 204 A C -0.334 177.245 177.584 -0.009 0.000 1.145 204 A CA -0.632 51.397 52.037 -0.013 0.000 0.801 204 A CB 0.965 19.952 19.000 -0.022 0.000 1.342 204 A HN 0.641 nan 8.150 nan 0.000 0.440 205 S N 0.000 115.694 115.700 -0.010 0.000 2.498 205 S HA 0.000 4.470 4.470 0.000 0.000 0.327 205 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 205 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 205 S HN 0.000 nan 8.310 nan 0.000 0.517