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 1yrh_1_D DATA FIRST_RESID 3 DATA SEQUENCE APVKLAIVFY SSTGTGYAXA QEAAEAGRAA GAEVRLLKVR ETAPQDVIDG DATA SEQUENCE QDAWKANIEA XKDVPEATPA DLEWAEAIVF SSPTRFGGAT SQXRAFIDTL DATA SEQUENCE GGLWSSGKLA NKTFSAXTSA QNVNGGQETT LQTLYXTAXH WGAVLTPPGY DATA SEQUENCE TDEVIFKSGG NPYGASVTAN GQPLLENDRA SIRHQVRRQV ELTAKLLEGG DATA SEQUENCE S 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.582 177.584 -0.003 0.000 1.274 3 A CA 0.000 52.039 52.037 0.003 0.000 0.836 3 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 4 P HA 0.707 nan 4.420 nan 0.000 0.301 4 P C -0.640 176.641 177.300 -0.031 0.000 1.309 4 P CA -0.510 62.589 63.100 -0.002 0.000 0.782 4 P CB 0.496 32.208 31.700 0.021 0.000 1.282 5 V N 0.675 120.569 119.914 -0.034 0.000 2.555 5 V HA 0.074 4.194 4.120 -0.000 0.000 0.286 5 V C 0.687 176.718 176.094 -0.105 0.000 1.044 5 V CA -0.104 62.154 62.300 -0.071 0.000 1.026 5 V CB 0.093 31.890 31.823 -0.044 0.000 0.981 5 V HN 0.451 nan 8.190 nan 0.000 0.480 6 K N 5.047 125.286 120.400 -0.267 0.000 2.266 6 K HA 0.430 4.750 4.320 -0.000 0.000 0.274 6 K C -0.772 175.607 176.600 -0.368 0.000 1.090 6 K CA -0.429 55.522 56.287 -0.560 0.000 0.925 6 K CB 0.914 32.617 32.500 -1.328 0.000 1.225 6 K HN 0.420 nan 8.250 nan 0.000 0.458 7 L N 2.739 123.970 121.223 0.013 0.000 2.272 7 L HA 0.485 4.825 4.340 -0.000 0.000 0.289 7 L C -0.855 176.231 176.870 0.360 0.000 1.032 7 L CA -0.199 54.726 54.840 0.142 0.000 0.810 7 L CB 1.211 43.336 42.059 0.110 0.000 1.205 7 L HN 0.645 nan 8.230 nan 0.000 0.422 8 A N 6.648 129.664 122.820 0.327 0.000 2.287 8 A HA 0.676 4.996 4.320 -0.000 0.000 0.317 8 A C -0.616 177.129 177.584 0.268 0.000 1.220 8 A CA -0.387 51.864 52.037 0.357 0.000 0.835 8 A CB 0.242 19.493 19.000 0.418 0.000 1.180 8 A HN 0.707 nan 8.150 nan 0.000 0.500 9 I N 3.585 124.293 120.570 0.231 0.000 2.330 9 I HA 0.247 4.417 4.170 -0.000 0.000 0.286 9 I C -0.736 175.539 176.117 0.262 0.000 1.025 9 I CA -0.453 60.980 61.300 0.222 0.000 1.197 9 I CB 1.614 39.709 38.000 0.157 0.000 1.358 9 I HN 0.314 nan 8.210 nan 0.000 0.467 10 V N 7.972 128.037 119.914 0.252 0.000 2.328 10 V HA 0.392 4.512 4.120 -0.000 0.000 0.278 10 V C -0.263 175.873 176.094 0.071 0.000 1.021 10 V CA -0.543 61.787 62.300 0.050 0.000 0.838 10 V CB 0.542 32.274 31.823 -0.153 0.000 0.999 10 V HN 0.496 nan 8.190 nan 0.000 0.447 11 F N 4.109 124.008 119.950 -0.084 0.000 2.561 11 F HA 0.832 5.358 4.527 -0.000 0.000 0.321 11 F C -1.096 174.694 175.800 -0.017 0.000 1.065 11 F CA -1.387 56.593 58.000 -0.034 0.000 0.934 11 F CB 1.438 40.441 39.000 0.005 0.000 1.215 11 F HN 0.411 nan 8.300 nan 0.000 0.471 12 Y N 1.307 121.560 120.300 -0.077 0.000 2.487 12 Y HA 0.679 5.229 4.550 -0.000 0.000 0.337 12 Y C -0.810 175.133 175.900 0.073 0.000 1.076 12 Y CA -0.957 57.063 58.100 -0.133 0.000 1.115 12 Y CB 1.939 40.330 38.460 -0.115 0.000 1.235 12 Y HN 0.922 nan 8.280 nan 0.000 0.468 13 S N 2.457 117.537 115.700 -1.034 0.000 2.605 13 S HA 0.363 4.833 4.470 -0.000 0.000 0.279 13 S C -0.662 173.419 174.600 -0.864 0.000 1.166 13 S CA -0.285 57.550 58.200 -0.610 0.000 0.975 13 S CB 0.899 64.081 63.200 -0.030 0.000 1.111 13 S HN 0.779 nan 8.310 nan 0.000 0.465 14 S N 2.373 117.649 115.700 -0.707 0.000 2.355 14 S HA 0.009 4.479 4.470 -0.000 0.000 0.216 14 S C 1.695 176.085 174.600 -0.349 0.000 1.037 14 S CA 1.257 59.046 58.200 -0.685 0.000 0.955 14 S CB -0.223 62.373 63.200 -1.006 0.000 0.877 14 S HN 0.953 nan 8.310 nan 0.000 0.488 15 T N -2.040 112.366 114.554 -0.246 0.000 3.054 15 T HA 0.557 4.907 4.350 -0.000 0.000 0.255 15 T C 1.245 175.935 174.700 -0.017 0.000 1.035 15 T CA 0.639 62.688 62.100 -0.084 0.000 0.941 15 T CB 0.795 69.612 68.868 -0.086 0.000 1.026 15 T HN 0.566 nan 8.240 nan 0.000 0.533 16 G N 1.470 110.263 108.800 -0.011 0.000 2.253 16 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.209 16 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.209 16 G C 1.142 176.065 174.900 0.038 0.000 0.997 16 G CA 0.556 45.700 45.100 0.074 0.000 0.640 16 G HN 0.634 nan 8.290 nan 0.000 0.496 17 T N -0.043 114.506 114.554 -0.007 0.000 2.746 17 T HA 0.097 4.447 4.350 -0.000 0.000 0.267 17 T C 2.522 177.209 174.700 -0.022 0.000 1.039 17 T CA 2.066 64.151 62.100 -0.024 0.000 1.142 17 T CB -0.839 68.014 68.868 -0.026 0.000 0.866 17 T HN 1.211 nan 8.240 nan 0.000 0.444 18 G N 0.320 109.124 108.800 0.008 0.000 2.440 18 G HA2 -0.263 3.696 3.960 -0.000 0.000 0.218 18 G HA3 -0.263 3.696 3.960 -0.000 0.000 0.218 18 G C 1.420 176.315 174.900 -0.007 0.000 1.154 18 G CA 0.860 45.987 45.100 0.044 0.000 0.767 18 G HN 0.532 nan 8.290 nan 0.000 0.552 19 Y N 2.266 122.479 120.300 -0.144 0.000 2.293 19 Y HA 0.348 4.898 4.550 -0.000 0.000 0.291 19 Y C 2.067 177.761 175.900 -0.344 0.000 1.137 19 Y CA -0.076 57.793 58.100 -0.385 0.000 1.202 19 Y CB -0.802 37.605 38.460 -0.089 0.000 0.990 19 Y HN 0.319 nan 8.280 nan 0.000 0.537 23 Q N -0.022 119.578 119.800 -0.333 0.000 2.077 23 Q HA -0.280 4.060 4.340 -0.000 0.000 0.206 23 Q C 1.843 177.749 176.000 -0.157 0.000 0.989 23 Q CA 2.135 57.789 55.803 -0.248 0.000 0.853 23 Q CB -0.136 28.387 28.738 -0.358 0.000 0.907 23 Q HN 0.698 nan 8.270 nan 0.000 0.418 24 E N 0.540 120.647 120.200 -0.155 0.000 2.077 24 E HA -0.173 4.176 4.350 -0.000 0.000 0.193 24 E C 1.740 178.300 176.600 -0.067 0.000 0.989 24 E CA 1.468 57.809 56.400 -0.098 0.000 0.800 24 E CB -0.257 29.389 29.700 -0.091 0.000 0.746 24 E HN 0.348 nan 8.360 nan 0.000 0.452 25 A N 0.824 123.602 122.820 -0.070 0.000 1.902 25 A HA -0.020 4.300 4.320 -0.000 0.000 0.217 25 A C 2.473 180.043 177.584 -0.023 0.000 1.181 25 A CA 2.099 54.112 52.037 -0.040 0.000 0.623 25 A CB -1.113 17.865 19.000 -0.035 0.000 0.818 25 A HN 0.400 nan 8.150 nan 0.000 0.443 26 A N -0.271 122.533 122.820 -0.028 0.000 1.883 26 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 26 A C 1.933 179.518 177.584 0.001 0.000 1.186 26 A CA 1.741 53.779 52.037 0.001 0.000 0.624 26 A CB -0.498 18.501 19.000 -0.001 0.000 0.822 26 A HN 0.499 nan 8.150 nan 0.000 0.444 27 E N -0.240 119.948 120.200 -0.020 0.000 2.204 27 E HA -0.108 4.242 4.350 -0.000 0.000 0.194 27 E C 2.274 178.870 176.600 -0.008 0.000 0.989 27 E CA 1.043 57.434 56.400 -0.016 0.000 0.824 27 E CB -0.412 29.269 29.700 -0.032 0.000 0.756 27 E HN 0.609 nan 8.360 nan 0.000 0.477 28 A N 1.019 123.832 122.820 -0.011 0.000 1.930 28 A HA -0.042 4.278 4.320 -0.000 0.000 0.217 28 A C 2.444 180.029 177.584 0.002 0.000 1.175 28 A CA 1.697 53.731 52.037 -0.006 0.000 0.627 28 A CB -0.809 18.185 19.000 -0.011 0.000 0.815 28 A HN 0.326 nan 8.150 nan 0.000 0.443 29 G N -0.715 108.090 108.800 0.008 0.000 2.403 29 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.216 29 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.216 29 G C 1.750 176.666 174.900 0.027 0.000 1.154 29 G CA 0.688 45.800 45.100 0.019 0.000 0.784 29 G HN 0.530 nan 8.290 nan 0.000 0.538 30 R N 0.519 121.035 120.500 0.028 0.000 2.083 30 R HA -0.030 4.309 4.340 -0.000 0.000 0.237 30 R C 3.002 179.315 176.300 0.020 0.000 1.137 30 R CA 1.281 57.398 56.100 0.029 0.000 0.951 30 R CB -0.396 29.918 30.300 0.024 0.000 0.851 30 R HN 0.340 nan 8.270 nan 0.000 0.434 31 A N 1.029 123.857 122.820 0.013 0.000 1.972 31 A HA -0.060 4.260 4.320 -0.000 0.000 0.219 31 A C 2.118 179.709 177.584 0.012 0.000 1.169 31 A CA 1.627 53.670 52.037 0.011 0.000 0.635 31 A CB -0.367 18.637 19.000 0.006 0.000 0.810 31 A HN 0.398 nan 8.150 nan 0.000 0.446 32 A N -1.973 120.854 122.820 0.012 0.000 2.278 32 A HA 0.432 4.752 4.320 -0.000 0.000 0.212 32 A C 1.663 179.254 177.584 0.012 0.000 1.213 32 A CA 1.116 53.159 52.037 0.010 0.000 0.840 32 A CB -0.871 18.132 19.000 0.005 0.000 0.866 32 A HN 1.838 nan 8.150 nan 0.000 0.489 33 G N -2.099 106.712 108.800 0.017 0.000 2.176 33 G HA2 0.097 4.056 3.960 -0.000 0.000 0.232 33 G HA3 0.097 4.056 3.960 -0.000 0.000 0.232 33 G C 0.479 175.395 174.900 0.026 0.000 0.986 33 G CA 0.204 45.316 45.100 0.020 0.000 0.643 33 G HN 1.533 nan 8.290 nan 0.000 0.522 34 A N -0.080 122.759 122.820 0.031 0.000 2.332 34 A HA 0.649 4.969 4.320 -0.000 0.000 0.258 34 A C 0.442 178.072 177.584 0.076 0.000 1.087 34 A CA 0.541 52.603 52.037 0.042 0.000 0.802 34 A CB 0.482 19.506 19.000 0.040 0.000 1.042 34 A HN 0.628 nan 8.150 nan 0.000 0.489 35 E N 0.618 120.885 120.200 0.111 0.000 2.200 35 E HA 0.506 4.856 4.350 -0.000 0.000 0.283 35 E C -1.346 175.431 176.600 0.296 0.000 1.015 35 E CA -0.361 56.158 56.400 0.198 0.000 0.819 35 E CB 0.835 30.696 29.700 0.268 0.000 1.081 35 E HN 0.372 nan 8.360 nan 0.000 0.397 36 V N 5.121 125.181 119.914 0.244 0.000 2.735 36 V HA 0.497 4.617 4.120 -0.000 0.000 0.310 36 V C -0.372 175.819 176.094 0.162 0.000 1.061 36 V CA -0.862 61.573 62.300 0.225 0.000 0.913 36 V CB 1.950 33.849 31.823 0.127 0.000 1.005 36 V HN 0.693 nan 8.190 nan 0.000 0.428 37 R N 3.006 123.605 120.500 0.166 0.000 2.409 37 R HA 0.562 4.902 4.340 -0.000 0.000 0.313 37 R C -1.400 174.961 176.300 0.102 0.000 0.953 37 R CA -0.841 55.287 56.100 0.046 0.000 0.849 37 R CB 2.062 32.304 30.300 -0.095 0.000 1.171 37 R HN 0.503 nan 8.270 nan 0.000 0.458 38 L N 4.597 125.878 121.223 0.096 0.000 2.305 38 L HA 0.451 4.791 4.340 -0.000 0.000 0.281 38 L C -1.159 175.817 176.870 0.176 0.000 1.085 38 L CA -0.022 54.919 54.840 0.169 0.000 0.813 38 L CB 0.829 42.984 42.059 0.159 0.000 1.157 38 L HN 0.543 nan 8.230 nan 0.000 0.436 39 L N 5.801 127.170 121.223 0.242 0.000 2.528 39 L HA 0.414 4.754 4.340 -0.000 0.000 0.267 39 L C -0.682 176.023 176.870 -0.275 0.000 0.961 39 L CA -0.768 54.075 54.840 0.005 0.000 0.866 39 L CB 1.671 43.696 42.059 -0.056 0.000 1.248 39 L HN 0.584 nan 8.230 nan 0.000 0.404 40 K N 2.361 122.470 120.400 -0.485 0.000 2.144 40 K HA 0.650 4.970 4.320 -0.000 0.000 0.270 40 K C -0.668 175.566 176.600 -0.611 0.000 1.005 40 K CA -0.700 55.010 56.287 -0.962 0.000 0.932 40 K CB 2.067 34.145 32.500 -0.703 0.000 1.021 40 K HN 0.203 nan 8.250 nan 0.000 0.462 41 V N 2.948 122.522 119.914 -0.567 0.000 2.607 41 V HA 0.181 4.301 4.120 -0.000 0.000 0.289 41 V C 0.589 176.608 176.094 -0.124 0.000 1.053 41 V CA -0.778 61.322 62.300 -0.333 0.000 0.996 41 V CB 1.199 32.886 31.823 -0.226 0.000 0.995 41 V HN 0.793 nan 8.190 nan 0.000 0.476 42 R N 2.633 123.074 120.500 -0.099 0.000 2.489 42 R HA 0.100 4.439 4.340 -0.000 0.000 0.287 42 R C -0.068 176.269 176.300 0.061 0.000 1.053 42 R CA -0.478 55.603 56.100 -0.032 0.000 1.036 42 R CB 0.462 30.742 30.300 -0.032 0.000 0.966 42 R HN 0.721 nan 8.270 nan 0.000 0.432 43 E N 2.396 122.662 120.200 0.110 0.000 2.265 43 E HA -0.022 4.328 4.350 -0.000 0.000 0.272 43 E C 0.522 177.178 176.600 0.094 0.000 1.067 43 E CA 0.314 56.834 56.400 0.200 0.000 0.900 43 E CB 1.080 30.899 29.700 0.199 0.000 1.017 43 E HN 0.661 nan 8.360 nan 0.000 0.431 44 T N 1.331 115.936 114.554 0.084 0.000 3.044 44 T HA 0.303 4.653 4.350 -0.000 0.000 0.255 44 T C 0.984 175.712 174.700 0.047 0.000 1.073 44 T CA 0.161 62.284 62.100 0.038 0.000 1.125 44 T CB 0.049 68.922 68.868 0.009 0.000 0.908 44 T HN 0.439 nan 8.240 nan 0.000 0.480 45 A N 3.981 126.866 122.820 0.109 0.000 2.555 45 A HA 0.442 4.762 4.320 -0.000 0.000 0.233 45 A C -1.829 175.731 177.584 -0.040 0.000 1.060 45 A CA -0.909 51.178 52.037 0.085 0.000 0.759 45 A CB -0.385 18.746 19.000 0.219 0.000 0.995 45 A HN 0.451 nan 8.150 nan 0.000 0.506 46 P HA 0.173 nan 4.420 nan 0.000 0.278 46 P C 0.117 177.323 177.300 -0.156 0.000 1.238 46 P CA -0.256 62.794 63.100 -0.083 0.000 0.794 46 P CB 1.163 32.835 31.700 -0.046 0.000 0.955 47 Q N 2.306 122.019 119.800 -0.144 0.000 2.061 47 Q HA -0.219 4.121 4.340 -0.000 0.000 0.204 47 Q C 1.495 177.387 176.000 -0.180 0.000 0.984 47 Q CA 2.554 58.249 55.803 -0.180 0.000 0.846 47 Q CB -0.849 27.814 28.738 -0.125 0.000 0.902 47 Q HN 0.561 nan 8.270 nan 0.000 0.421 48 D N -1.075 119.254 120.400 -0.119 0.000 2.178 48 D HA -0.136 4.503 4.640 -0.000 0.000 0.201 48 D C 1.703 177.947 176.300 -0.094 0.000 0.980 48 D CA 1.287 55.233 54.000 -0.089 0.000 0.842 48 D CB -0.555 40.213 40.800 -0.053 0.000 0.948 48 D HN 0.267 nan 8.370 nan 0.000 0.472 49 V N 0.938 120.783 119.914 -0.114 0.000 2.379 49 V HA -0.149 3.971 4.120 -0.000 0.000 0.245 49 V C 2.748 178.708 176.094 -0.222 0.000 1.044 49 V CA 1.042 63.289 62.300 -0.089 0.000 1.036 49 V CB -0.413 31.391 31.823 -0.031 0.000 0.664 49 V HN 0.164 nan 8.190 nan 0.000 0.453 50 I N 0.300 120.547 120.570 -0.539 0.000 2.264 50 I HA -0.257 3.913 4.170 -0.000 0.000 0.248 50 I C 2.251 178.145 176.117 -0.371 0.000 1.111 50 I CA 1.555 62.307 61.300 -0.913 0.000 1.382 50 I CB -0.528 36.872 38.000 -0.999 0.000 1.060 50 I HN 0.316 nan 8.210 nan 0.000 0.418 51 D N 1.085 121.350 120.400 -0.225 0.000 2.123 51 D HA -0.141 4.499 4.640 -0.000 0.000 0.196 51 D C 2.191 178.467 176.300 -0.041 0.000 0.992 51 D CA 1.589 55.520 54.000 -0.115 0.000 0.833 51 D CB -0.573 40.174 40.800 -0.088 0.000 0.954 51 D HN 0.399 nan 8.370 nan 0.000 0.455 52 G N -0.332 108.459 108.800 -0.015 0.000 2.653 52 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.212 52 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.212 52 G C 0.579 175.528 174.900 0.083 0.000 1.138 52 G CA 0.228 45.349 45.100 0.035 0.000 0.782 52 G HN 0.224 nan 8.290 nan 0.000 0.535 53 Q N 0.030 119.902 119.800 0.121 0.000 2.320 53 Q HA 0.165 4.505 4.340 -0.000 0.000 0.268 53 Q C -0.149 175.948 176.000 0.161 0.000 1.023 53 Q CA -0.628 55.289 55.803 0.189 0.000 0.744 53 Q CB 1.663 30.621 28.738 0.367 0.000 1.246 53 Q HN 0.121 nan 8.270 nan 0.000 0.462 54 D N 1.974 122.438 120.400 0.106 0.000 2.097 54 D HA -0.152 4.488 4.640 -0.000 0.000 0.195 54 D C 1.558 177.921 176.300 0.105 0.000 0.989 54 D CA 1.353 55.401 54.000 0.079 0.000 0.827 54 D CB 0.276 41.107 40.800 0.052 0.000 0.966 54 D HN 0.659 nan 8.370 nan 0.000 0.456 55 A N 0.887 123.776 122.820 0.114 0.000 1.978 55 A HA -0.195 4.124 4.320 -0.000 0.000 0.220 55 A C 2.049 179.743 177.584 0.183 0.000 1.170 55 A CA 1.095 53.199 52.037 0.111 0.000 0.636 55 A CB -0.937 18.107 19.000 0.073 0.000 0.810 55 A HN 0.333 nan 8.150 nan 0.000 0.448 56 W N 0.920 122.218 121.300 -0.005 0.000 2.378 56 W HA -0.105 4.554 4.660 -0.000 0.000 0.313 56 W C 2.173 178.682 176.519 -0.016 0.000 1.197 56 W CA 1.680 59.018 57.345 -0.011 0.000 1.304 56 W CB -0.624 28.836 29.460 0.001 0.000 1.148 56 W HN 0.351 nan 8.180 nan 0.000 0.494 57 K N 0.035 120.524 120.400 0.148 0.000 2.032 57 K HA -0.195 4.125 4.320 -0.000 0.000 0.209 57 K C 2.166 178.790 176.600 0.040 0.000 1.048 57 K CA 2.009 58.300 56.287 0.005 0.000 0.927 57 K CB -0.495 31.994 32.500 -0.020 0.000 0.712 57 K HN 0.044 nan 8.250 nan 0.000 0.441 58 A N 1.391 124.251 122.820 0.067 0.000 1.908 58 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 58 A C 1.876 179.500 177.584 0.066 0.000 1.181 58 A CA 2.082 54.153 52.037 0.056 0.000 0.627 58 A CB -0.846 18.189 19.000 0.059 0.000 0.818 58 A HN 0.468 nan 8.150 nan 0.000 0.445 59 N N -0.165 118.594 118.700 0.097 0.000 2.166 59 N HA -0.092 4.648 4.740 -0.000 0.000 0.186 59 N C 1.421 176.949 175.510 0.029 0.000 1.019 59 N CA 1.613 54.714 53.050 0.084 0.000 0.856 59 N CB -0.378 38.166 38.487 0.095 0.000 0.993 59 N HN 0.523 nan 8.380 nan 0.000 0.426 60 I N -0.012 120.588 120.570 0.051 0.000 2.252 60 I HA -0.196 3.974 4.170 -0.000 0.000 0.245 60 I C 2.250 178.348 176.117 -0.032 0.000 1.102 60 I CA 0.945 62.244 61.300 -0.002 0.000 1.385 60 I CB -0.219 37.778 38.000 -0.006 0.000 1.064 60 I HN 0.224 nan 8.210 nan 0.000 0.414 61 E N 1.806 121.998 120.200 -0.014 0.000 2.031 61 E HA -0.114 4.235 4.350 -0.000 0.000 0.193 61 E C 1.332 177.926 176.600 -0.010 0.000 0.994 61 E CA 1.182 57.574 56.400 -0.013 0.000 0.800 61 E CB -0.252 29.447 29.700 -0.001 0.000 0.752 61 E HN 0.408 nan 8.360 nan 0.000 0.447 65 D N 1.883 122.266 120.400 -0.028 0.000 2.368 65 D HA 0.164 4.803 4.640 -0.000 0.000 0.218 65 D C -0.467 175.827 176.300 -0.011 0.000 1.112 65 D CA 0.157 54.148 54.000 -0.015 0.000 0.834 65 D CB 1.199 42.000 40.800 0.003 0.000 0.953 65 D HN 0.039 nan 8.370 nan 0.000 0.505 66 V N 3.632 123.531 119.914 -0.026 0.000 2.383 66 V HA 0.237 4.357 4.120 -0.000 0.000 0.275 66 V C -1.951 174.115 176.094 -0.046 0.000 1.036 66 V CA -1.573 60.722 62.300 -0.007 0.000 0.889 66 V CB 1.426 33.259 31.823 0.017 0.000 0.985 66 V HN -0.038 nan 8.190 nan 0.000 0.459 67 P HA 0.182 nan 4.420 nan 0.000 0.271 67 P C -0.186 177.049 177.300 -0.107 0.000 1.218 67 P CA -0.281 62.778 63.100 -0.069 0.000 0.780 67 P CB 0.854 32.516 31.700 -0.065 0.000 0.901 68 E N 0.682 120.811 120.200 -0.118 0.000 2.384 68 E HA 0.285 4.635 4.350 -0.000 0.000 0.266 68 E C 0.321 176.813 176.600 -0.181 0.000 1.012 68 E CA -0.377 55.925 56.400 -0.163 0.000 0.901 68 E CB 0.527 30.154 29.700 -0.122 0.000 0.967 68 E HN 0.480 nan 8.360 nan 0.000 0.435 69 A N 2.956 125.592 122.820 -0.307 0.000 2.462 69 A HA 0.267 4.587 4.320 -0.000 0.000 0.243 69 A C 0.269 177.724 177.584 -0.215 0.000 1.076 69 A CA 0.059 51.862 52.037 -0.389 0.000 0.773 69 A CB 0.205 18.683 19.000 -0.870 0.000 1.010 69 A HN 0.620 nan 8.150 nan 0.000 0.493 70 T N -0.434 114.144 114.554 0.040 0.000 2.896 70 T HA 0.627 4.977 4.350 -0.000 0.000 0.297 70 T C -2.502 172.427 174.700 0.382 0.000 1.108 70 T CA -1.552 60.700 62.100 0.254 0.000 1.004 70 T CB 1.755 70.686 68.868 0.106 0.000 1.159 70 T HN 0.196 nan 8.240 nan 0.000 0.499 71 P HA -0.058 nan 4.420 nan 0.000 0.216 71 P C 1.768 179.148 177.300 0.133 0.000 1.150 71 P CA 1.771 64.952 63.100 0.136 0.000 0.843 71 P CB -0.310 31.406 31.700 0.027 0.000 0.787 72 A N 0.180 123.070 122.820 0.116 0.000 1.958 72 A HA -0.272 4.047 4.320 -0.000 0.000 0.221 72 A C 2.016 179.699 177.584 0.166 0.000 1.178 72 A CA 2.246 54.349 52.037 0.110 0.000 0.642 72 A CB -1.462 17.579 19.000 0.069 0.000 0.816 72 A HN 0.153 nan 8.150 nan 0.000 0.453 73 D N -0.302 120.201 120.400 0.173 0.000 2.219 73 D HA -0.056 4.583 4.640 -0.000 0.000 0.205 73 D C 1.870 178.390 176.300 0.367 0.000 0.970 73 D CA 0.889 55.023 54.000 0.223 0.000 0.851 73 D CB -0.110 40.775 40.800 0.141 0.000 0.943 73 D HN 0.488 nan 8.370 nan 0.000 0.488 74 L N 0.412 121.817 121.223 0.304 0.000 2.249 74 L HA 0.020 4.360 4.340 -0.000 0.000 0.207 74 L C 2.409 179.379 176.870 0.167 0.000 1.090 74 L CA 0.439 55.434 54.840 0.259 0.000 0.802 74 L CB -0.339 41.842 42.059 0.202 0.000 0.947 74 L HN -0.044 nan 8.230 nan 0.000 0.453 75 E N 0.272 120.559 120.200 0.145 0.000 2.085 75 E HA -0.295 4.055 4.350 -0.000 0.000 0.194 75 E C 2.077 178.769 176.600 0.152 0.000 0.994 75 E CA 1.799 58.263 56.400 0.107 0.000 0.801 75 E CB -0.168 29.590 29.700 0.097 0.000 0.743 75 E HN 0.495 nan 8.360 nan 0.000 0.453 76 W N 1.326 122.650 121.300 0.039 0.000 2.358 76 W HA 0.002 4.662 4.660 -0.000 0.000 0.303 76 W C 0.561 177.107 176.519 0.045 0.000 1.208 76 W CA 1.294 58.663 57.345 0.040 0.000 1.274 76 W CB -0.253 29.234 29.460 0.045 0.000 1.138 76 W HN -0.000 nan 8.180 nan 0.000 0.515 77 A N 0.676 123.493 122.820 -0.005 0.000 2.302 77 A HA 0.306 4.626 4.320 -0.000 0.000 0.285 77 A C 0.646 178.098 177.584 -0.220 0.000 1.105 77 A CA -0.050 51.798 52.037 -0.316 0.000 0.816 77 A CB 0.735 19.810 19.000 0.125 0.000 1.067 77 A HN 0.378 nan 8.150 nan 0.000 0.489 78 E N 0.274 120.315 120.200 -0.264 0.000 2.340 78 E HA 0.301 4.651 4.350 -0.000 0.000 0.198 78 E C 0.408 176.983 176.600 -0.042 0.000 0.961 78 E CA 0.779 57.100 56.400 -0.132 0.000 0.905 78 E CB 0.524 30.131 29.700 -0.155 0.000 0.884 78 E HN 0.718 nan 8.360 nan 0.000 0.491 79 A N 1.425 124.224 122.820 -0.034 0.000 2.318 79 A HA 0.561 4.880 4.320 -0.000 0.000 0.317 79 A C -0.818 176.810 177.584 0.073 0.000 1.159 79 A CA -0.590 51.461 52.037 0.023 0.000 0.799 79 A CB 0.748 19.749 19.000 0.003 0.000 1.194 79 A HN 0.038 nan 8.150 nan 0.000 0.479 80 I N 2.823 123.449 120.570 0.092 0.000 2.474 80 I HA 0.472 4.642 4.170 -0.000 0.000 0.294 80 I C -0.759 175.299 176.117 -0.099 0.000 1.005 80 I CA -0.666 60.706 61.300 0.120 0.000 1.113 80 I CB 1.628 39.776 38.000 0.248 0.000 1.289 80 I HN 0.288 nan 8.210 nan 0.000 0.436 81 V N 6.199 126.108 119.914 -0.008 0.000 2.483 81 V HA 0.437 4.556 4.120 -0.000 0.000 0.297 81 V C -0.625 175.573 176.094 0.173 0.000 1.027 81 V CA -0.550 61.670 62.300 -0.134 0.000 0.855 81 V CB 2.033 33.832 31.823 -0.040 0.000 0.995 81 V HN 0.341 nan 8.190 nan 0.000 0.424 82 F N 2.538 122.330 119.950 -0.263 0.000 2.422 82 F HA 0.737 5.263 4.527 -0.000 0.000 0.333 82 F C 0.554 176.352 175.800 -0.003 0.000 1.095 82 F CA -1.056 56.946 58.000 0.003 0.000 1.038 82 F CB 2.023 41.135 39.000 0.187 0.000 1.156 82 F HN 0.445 nan 8.300 nan 0.000 0.483 83 S N 2.216 118.056 115.700 0.234 0.000 2.672 83 S HA 0.656 5.126 4.470 -0.000 0.000 0.291 83 S C -1.120 173.583 174.600 0.171 0.000 1.145 83 S CA -0.284 58.018 58.200 0.170 0.000 1.013 83 S CB 1.264 64.561 63.200 0.162 0.000 1.017 83 S HN 0.678 nan 8.310 nan 0.000 0.487 84 S N 4.722 120.507 115.700 0.142 0.000 2.536 84 S HA 0.753 5.223 4.470 -0.000 0.000 0.271 84 S C -3.043 171.622 174.600 0.108 0.000 1.134 84 S CA -1.260 57.027 58.200 0.145 0.000 0.897 84 S CB 1.665 64.935 63.200 0.116 0.000 1.094 84 S HN 0.599 nan 8.310 nan 0.000 0.473 85 P HA 0.193 nan 4.420 nan 0.000 0.272 85 P C -0.250 177.060 177.300 0.017 0.000 1.230 85 P CA -0.112 63.018 63.100 0.050 0.000 0.788 85 P CB 0.052 31.773 31.700 0.035 0.000 0.949 86 T N -0.141 114.407 114.554 -0.011 0.000 2.884 86 T HA 0.370 4.720 4.350 -0.000 0.000 0.298 86 T C 0.060 174.700 174.700 -0.099 0.000 0.998 86 T CA -0.566 61.517 62.100 -0.028 0.000 1.124 86 T CB 0.292 69.151 68.868 -0.015 0.000 0.931 86 T HN 0.263 nan 8.240 nan 0.000 0.531 87 R N 2.631 123.068 120.500 -0.106 0.000 2.358 87 R HA 0.465 4.805 4.340 -0.000 0.000 0.309 87 R C -0.694 175.538 176.300 -0.112 0.000 1.026 87 R CA -0.906 55.053 56.100 -0.234 0.000 0.909 87 R CB -0.313 29.890 30.300 -0.162 0.000 1.153 87 R HN 0.702 nan 8.270 nan 0.000 0.515 88 F N 2.622 122.571 119.950 -0.001 0.000 3.067 88 F HA -0.239 4.288 4.527 -0.000 0.000 0.279 88 F C 1.313 177.114 175.800 0.002 0.000 0.945 88 F CA 1.462 59.463 58.000 0.000 0.000 0.948 88 F CB -1.639 37.359 39.000 -0.003 0.000 0.898 88 F HN 0.913 nan 8.300 nan 0.000 0.746 89 G N -1.414 107.452 108.800 0.111 0.000 2.159 89 G HA2 0.118 4.078 3.960 -0.000 0.000 0.256 89 G HA3 0.118 4.078 3.960 -0.000 0.000 0.256 89 G C 0.502 175.437 174.900 0.057 0.000 0.977 89 G CA 0.074 45.220 45.100 0.077 0.000 0.652 89 G HN 1.548 nan 8.290 nan 0.000 0.531 90 G N -0.989 107.845 108.800 0.057 0.000 2.658 90 G HA2 0.866 4.826 3.960 -0.000 0.000 0.292 90 G HA3 0.866 4.826 3.960 -0.000 0.000 0.292 90 G C 0.205 175.120 174.900 0.024 0.000 1.320 90 G CA 0.271 45.394 45.100 0.039 0.000 0.933 90 G HN 1.495 nan 8.290 nan 0.000 0.476 91 A N 0.055 122.890 122.820 0.025 0.000 2.475 91 A HA 0.534 4.854 4.320 -0.000 0.000 0.239 91 A C 1.290 178.866 177.584 -0.013 0.000 1.087 91 A CA 0.719 52.769 52.037 0.022 0.000 0.779 91 A CB -0.382 18.646 19.000 0.047 0.000 1.036 91 A HN 1.688 nan 8.150 nan 0.000 0.506 92 T N -0.799 113.729 114.554 -0.044 0.000 2.860 92 T HA 0.309 4.659 4.350 -0.000 0.000 0.299 92 T C 1.327 175.943 174.700 -0.140 0.000 1.045 92 T CA 0.080 62.104 62.100 -0.126 0.000 1.071 92 T CB 0.748 69.460 68.868 -0.260 0.000 0.985 92 T HN 1.273 nan 8.240 nan 0.000 0.537 93 S N 0.716 116.327 115.700 -0.149 0.000 2.419 93 S HA -0.085 4.385 4.470 -0.000 0.000 0.233 93 S C 0.858 175.369 174.600 -0.148 0.000 1.016 93 S CA 0.321 58.455 58.200 -0.109 0.000 0.974 93 S CB -0.571 62.586 63.200 -0.072 0.000 0.786 93 S HN 0.786 nan 8.310 nan 0.000 0.492 97 A N 1.061 123.889 122.820 0.014 0.000 1.902 97 A HA -0.132 4.187 4.320 -0.000 0.000 0.217 97 A C 1.819 179.443 177.584 0.068 0.000 1.181 97 A CA 1.572 53.622 52.037 0.022 0.000 0.623 97 A CB -0.584 18.420 19.000 0.006 0.000 0.818 97 A HN 0.210 nan 8.150 nan 0.000 0.443 98 F N 0.669 120.588 119.950 -0.051 0.000 2.102 98 F HA -0.133 4.394 4.527 -0.000 0.000 0.298 98 F C 1.866 177.677 175.800 0.019 0.000 1.105 98 F CA 1.532 59.509 58.000 -0.039 0.000 1.239 98 F CB -0.377 38.568 39.000 -0.093 0.000 0.991 98 F HN 0.167 nan 8.300 nan 0.000 0.474 99 I N 0.482 121.016 120.570 -0.059 0.000 2.335 99 I HA -0.312 3.858 4.170 -0.000 0.000 0.251 99 I C 1.614 177.682 176.117 -0.082 0.000 1.129 99 I CA 1.604 62.885 61.300 -0.032 0.000 1.402 99 I CB -0.541 37.578 38.000 0.198 0.000 1.069 99 I HN 0.093 nan 8.210 nan 0.000 0.424 100 D N -0.303 120.055 120.400 -0.070 0.000 2.317 100 D HA -0.111 4.529 4.640 -0.000 0.000 0.211 100 D C 2.215 178.456 176.300 -0.098 0.000 0.966 100 D CA 1.486 55.444 54.000 -0.071 0.000 0.876 100 D CB -0.239 40.533 40.800 -0.046 0.000 0.927 100 D HN 0.391 nan 8.370 nan 0.000 0.519 101 T N -1.708 112.759 114.554 -0.144 0.000 3.118 101 T HA 0.025 4.375 4.350 -0.000 0.000 0.260 101 T C 1.654 176.248 174.700 -0.177 0.000 1.139 101 T CA 0.166 62.187 62.100 -0.133 0.000 1.085 101 T CB -0.336 68.475 68.868 -0.095 0.000 0.934 101 T HN 0.134 nan 8.240 nan 0.000 0.518 102 L N 0.872 121.944 121.223 -0.251 0.000 2.645 102 L HA 0.355 4.694 4.340 -0.000 0.000 0.235 102 L C 2.604 179.410 176.870 -0.107 0.000 1.150 102 L CA 0.056 54.747 54.840 -0.247 0.000 0.911 102 L CB -0.775 41.044 42.059 -0.401 0.000 1.077 102 L HN 0.391 nan 8.230 nan 0.000 0.438 103 G N 0.982 109.746 108.800 -0.060 0.000 2.459 103 G HA2 -0.241 3.718 3.960 -0.000 0.000 0.217 103 G HA3 -0.241 3.718 3.960 -0.000 0.000 0.217 103 G C 1.549 176.529 174.900 0.133 0.000 1.183 103 G CA 0.881 45.989 45.100 0.013 0.000 0.776 103 G HN 0.469 nan 8.290 nan 0.000 0.552 104 G N 0.436 109.275 108.800 0.065 0.000 2.402 104 G HA2 -0.092 3.867 3.960 -0.000 0.000 0.216 104 G HA3 -0.092 3.867 3.960 -0.000 0.000 0.216 104 G C 1.762 176.696 174.900 0.057 0.000 1.162 104 G CA 0.914 46.057 45.100 0.071 0.000 0.777 104 G HN 0.358 nan 8.290 nan 0.000 0.539 105 L N -0.483 120.748 121.223 0.012 0.000 2.017 105 L HA 0.022 4.362 4.340 -0.000 0.000 0.208 105 L C 2.451 179.310 176.870 -0.018 0.000 1.073 105 L CA 1.755 56.576 54.840 -0.032 0.000 0.745 105 L CB -0.637 41.362 42.059 -0.099 0.000 0.894 105 L HN 0.484 nan 8.230 nan 0.000 0.432 106 W N 0.030 121.221 121.300 -0.181 0.000 2.302 106 W HA -0.317 4.342 4.660 -0.000 0.000 0.320 106 W C 2.616 179.107 176.519 -0.047 0.000 1.241 106 W CA 2.463 59.734 57.345 -0.123 0.000 1.264 106 W CB -0.557 28.858 29.460 -0.074 0.000 1.154 106 W HN 0.108 nan 8.180 nan 0.000 0.483 107 S N -0.016 115.740 115.700 0.094 0.000 2.442 107 S HA -0.175 4.295 4.470 -0.000 0.000 0.236 107 S C 1.665 176.156 174.600 -0.181 0.000 1.007 107 S CA 1.430 59.557 58.200 -0.122 0.000 0.965 107 S CB -0.547 62.732 63.200 0.132 0.000 0.773 107 S HN 0.291 nan 8.310 nan 0.000 0.504 108 S N 0.277 115.905 115.700 -0.121 0.000 2.561 108 S HA 0.260 4.729 4.470 -0.000 0.000 0.225 108 S C 1.667 176.177 174.600 -0.150 0.000 0.977 108 S CA 0.492 58.626 58.200 -0.109 0.000 0.926 108 S CB -0.197 62.965 63.200 -0.063 0.000 0.769 108 S HN 0.734 nan 8.310 nan 0.000 0.533 109 G N 1.956 110.615 108.800 -0.236 0.000 2.168 109 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.257 109 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.257 109 G C 0.495 175.316 174.900 -0.132 0.000 0.997 109 G CA 0.569 45.536 45.100 -0.220 0.000 0.708 109 G HN 0.515 nan 8.290 nan 0.000 0.520 110 K N -0.651 119.682 120.400 -0.111 0.000 2.504 110 K HA 0.461 4.781 4.320 -0.000 0.000 0.199 110 K C 1.689 178.245 176.600 -0.072 0.000 1.028 110 K CA -0.006 56.238 56.287 -0.072 0.000 1.164 110 K CB 0.091 32.559 32.500 -0.053 0.000 0.877 110 K HN 0.472 nan 8.250 nan 0.000 0.508 111 L N -0.282 120.892 121.223 -0.083 0.000 2.781 111 L HA 0.251 4.591 4.340 -0.000 0.000 0.245 111 L C 0.613 177.512 176.870 0.048 0.000 1.118 111 L CA -0.339 54.465 54.840 -0.060 0.000 0.918 111 L CB 0.495 42.435 42.059 -0.198 0.000 1.246 111 L HN -0.002 nan 8.230 nan 0.000 0.526 112 A N 0.585 123.419 122.820 0.023 0.000 2.483 112 A HA 0.170 4.490 4.320 -0.000 0.000 0.238 112 A C 0.863 178.475 177.584 0.046 0.000 1.070 112 A CA 0.310 52.375 52.037 0.047 0.000 0.770 112 A CB 0.034 19.033 19.000 -0.002 0.000 1.008 112 A HN 0.578 nan 8.150 nan 0.000 0.497 113 N N -0.881 117.856 118.700 0.062 0.000 2.951 113 N HA -0.166 4.573 4.740 -0.000 0.000 0.218 113 N C -0.294 175.252 175.510 0.060 0.000 0.858 113 N CA 1.983 55.062 53.050 0.049 0.000 1.050 113 N CB -1.458 37.041 38.487 0.021 0.000 1.012 113 N HN 0.841 nan 8.380 nan 0.000 0.611 114 K N 2.389 122.836 120.400 0.079 0.000 2.447 114 K HA 0.100 4.420 4.320 -0.000 0.000 0.281 114 K C 0.776 177.463 176.600 0.144 0.000 1.031 114 K CA 0.602 56.944 56.287 0.093 0.000 1.019 114 K CB 0.235 32.800 32.500 0.108 0.000 0.918 114 K HN 0.291 nan 8.250 nan 0.000 0.476 115 T N 0.613 115.235 114.554 0.114 0.000 2.919 115 T HA 0.269 4.619 4.350 -0.000 0.000 0.302 115 T C -0.377 174.448 174.700 0.207 0.000 1.031 115 T CA -0.566 61.617 62.100 0.137 0.000 1.127 115 T CB 0.279 69.191 68.868 0.073 0.000 0.952 115 T HN 0.415 nan 8.240 nan 0.000 0.540 116 F N 2.285 122.271 119.950 0.059 0.000 2.556 116 F HA 0.621 5.148 4.527 -0.000 0.000 0.314 116 F C -0.203 175.647 175.800 0.083 0.000 1.106 116 F CA -0.250 57.770 58.000 0.033 0.000 0.911 116 F CB 2.011 41.009 39.000 -0.004 0.000 1.190 116 F HN 1.064 nan 8.300 nan 0.000 0.448 117 S N 3.916 119.238 115.700 -0.631 0.000 2.671 117 S HA 1.003 5.473 4.470 -0.000 0.000 0.277 117 S C -1.315 172.833 174.600 -0.753 0.000 1.165 117 S CA -0.305 57.690 58.200 -0.342 0.000 0.822 117 S CB 1.509 64.697 63.200 -0.022 0.000 1.150 117 S HN 1.395 nan 8.310 nan 0.000 0.479 121 S N 0.396 116.117 115.700 0.036 0.000 2.570 121 S HA 0.967 5.437 4.470 -0.000 0.000 0.270 121 S C -0.996 173.608 174.600 0.008 0.000 1.149 121 S CA -0.084 58.127 58.200 0.019 0.000 0.837 121 S CB 1.543 64.748 63.200 0.009 0.000 1.124 121 S HN 1.825 nan 8.310 nan 0.000 0.465 122 A N 0.870 123.691 122.820 0.002 0.000 2.610 122 A HA 0.707 5.027 4.320 -0.000 0.000 0.291 122 A C 0.322 177.900 177.584 -0.010 0.000 1.086 122 A CA -0.484 51.548 52.037 -0.010 0.000 0.677 122 A CB 1.004 20.005 19.000 0.001 0.000 1.278 122 A HN 0.848 nan 8.150 nan 0.000 0.414 123 Q N 0.720 120.509 119.800 -0.019 0.000 2.002 123 Q HA -0.101 4.239 4.340 -0.000 0.000 0.204 123 Q C 0.521 176.522 176.000 0.002 0.000 0.988 123 Q CA 2.040 57.835 55.803 -0.013 0.000 0.843 123 Q CB -0.032 28.695 28.738 -0.018 0.000 0.908 123 Q HN 0.774 nan 8.270 nan 0.000 0.420 124 N N -1.010 117.695 118.700 0.008 0.000 2.476 124 N HA 0.064 4.804 4.740 -0.000 0.000 0.275 124 N C 0.727 176.252 175.510 0.025 0.000 1.190 124 N CA 0.063 53.124 53.050 0.019 0.000 0.977 124 N CB 1.504 40.006 38.487 0.024 0.000 1.200 124 N HN -0.025 nan 8.380 nan 0.000 0.515 125 V N 1.310 121.242 119.914 0.030 0.000 2.548 125 V HA -0.117 4.003 4.120 -0.000 0.000 0.249 125 V C 1.039 177.162 176.094 0.047 0.000 1.055 125 V CA 1.555 63.878 62.300 0.037 0.000 1.065 125 V CB -0.573 31.272 31.823 0.037 0.000 0.681 125 V HN 0.631 nan 8.190 nan 0.000 0.462 126 N N -0.288 118.440 118.700 0.046 0.000 2.171 126 N HA 0.167 4.906 4.740 -0.000 0.000 0.212 126 N C 1.337 176.878 175.510 0.052 0.000 1.184 126 N CA 0.373 53.456 53.050 0.055 0.000 0.888 126 N CB 0.556 39.075 38.487 0.053 0.000 1.038 126 N HN 0.433 nan 8.380 nan 0.000 0.517 127 G N 0.279 109.106 108.800 0.045 0.000 3.180 127 G HA2 0.376 4.336 3.960 -0.000 0.000 0.252 127 G HA3 0.376 4.336 3.960 -0.000 0.000 0.252 127 G C 0.952 175.878 174.900 0.044 0.000 0.871 127 G CA 0.292 45.419 45.100 0.045 0.000 1.979 127 G HN 0.309 nan 8.290 nan 0.000 0.624 128 G N -0.154 108.676 108.800 0.050 0.000 2.179 128 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.220 128 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.220 128 G C 0.980 175.911 174.900 0.053 0.000 0.990 128 G CA 0.298 45.427 45.100 0.048 0.000 0.646 128 G HN 0.529 nan 8.290 nan 0.000 0.517 129 Q N -0.274 119.563 119.800 0.061 0.000 2.439 129 Q HA -0.035 4.305 4.340 -0.000 0.000 0.211 129 Q C 2.097 178.163 176.000 0.109 0.000 0.978 129 Q CA 1.638 57.486 55.803 0.076 0.000 0.897 129 Q CB 0.009 28.791 28.738 0.073 0.000 0.956 129 Q HN 0.818 nan 8.270 nan 0.000 0.483 130 E N -1.281 118.984 120.200 0.108 0.000 2.306 130 E HA -0.039 4.311 4.350 -0.000 0.000 0.201 130 E C 1.844 178.442 176.600 -0.003 0.000 0.874 130 E CA 1.016 57.489 56.400 0.122 0.000 0.972 130 E CB 0.362 30.178 29.700 0.194 0.000 0.957 130 E HN 0.296 nan 8.360 nan 0.000 0.492 131 T N -0.848 113.708 114.554 0.004 0.000 2.995 131 T HA -0.053 4.297 4.350 -0.000 0.000 0.269 131 T C 1.958 176.661 174.700 0.004 0.000 1.091 131 T CA 1.218 63.307 62.100 -0.019 0.000 1.128 131 T CB -0.285 68.586 68.868 0.005 0.000 0.891 131 T HN -0.078 nan 8.240 nan 0.000 0.492 132 T N 2.342 116.914 114.554 0.030 0.000 2.770 132 T HA 0.190 4.539 4.350 -0.000 0.000 0.263 132 T C 1.873 176.604 174.700 0.052 0.000 1.039 132 T CA 0.832 62.956 62.100 0.040 0.000 1.142 132 T CB -0.432 68.463 68.868 0.045 0.000 0.868 132 T HN 0.317 nan 8.240 nan 0.000 0.435 133 L N 1.024 122.292 121.223 0.076 0.000 2.042 133 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 133 L C 2.865 179.842 176.870 0.177 0.000 1.076 133 L CA 1.510 56.426 54.840 0.126 0.000 0.749 133 L CB -0.678 41.530 42.059 0.249 0.000 0.893 133 L HN 0.326 nan 8.230 nan 0.000 0.432 134 Q N -0.006 119.838 119.800 0.074 0.000 2.124 134 Q HA -0.208 4.131 4.340 -0.000 0.000 0.202 134 Q C 2.239 178.263 176.000 0.040 0.000 0.977 134 Q CA 2.329 58.148 55.803 0.027 0.000 0.850 134 Q CB 0.015 28.677 28.738 -0.126 0.000 0.901 134 Q HN 0.688 nan 8.270 nan 0.000 0.429 135 T N -1.287 113.275 114.554 0.014 0.000 2.777 135 T HA -0.103 4.247 4.350 -0.000 0.000 0.266 135 T C 1.924 176.601 174.700 -0.040 0.000 1.040 135 T CA 1.020 63.111 62.100 -0.015 0.000 1.141 135 T CB -0.498 68.364 68.868 -0.010 0.000 0.868 135 T HN 0.255 nan 8.240 nan 0.000 0.444 136 L N -0.720 120.495 121.223 -0.013 0.000 2.083 136 L HA 0.063 4.402 4.340 -0.000 0.000 0.209 136 L C 1.399 178.140 176.870 -0.215 0.000 1.083 136 L CA 0.873 55.685 54.840 -0.046 0.000 0.752 136 L CB -0.702 41.403 42.059 0.077 0.000 0.899 136 L HN 0.235 nan 8.230 nan 0.000 0.433 143 W N 1.665 123.104 121.300 0.232 0.000 2.770 143 W HA 0.361 5.021 4.660 -0.001 0.000 0.256 143 W C 1.644 178.221 176.519 0.096 0.000 1.291 143 W CA 1.380 58.866 57.345 0.235 0.000 1.396 143 W CB -0.383 29.145 29.460 0.113 0.000 1.114 143 W HN 0.446 nan 8.180 nan 0.000 0.637 144 G N 0.026 108.970 108.800 0.239 0.000 2.141 144 G HA2 -0.089 3.870 3.960 -0.000 0.000 0.242 144 G HA3 -0.089 3.870 3.960 -0.000 0.000 0.242 144 G C 0.623 175.599 174.900 0.125 0.000 0.982 144 G CA -0.123 45.053 45.100 0.128 0.000 0.662 144 G HN 0.457 nan 8.290 nan 0.000 0.527 145 A N -0.673 122.243 122.820 0.160 0.000 2.507 145 A HA 0.525 4.845 4.320 -0.000 0.000 0.235 145 A C 0.722 178.371 177.584 0.107 0.000 1.070 145 A CA 0.833 52.964 52.037 0.156 0.000 0.768 145 A CB 0.653 19.732 19.000 0.132 0.000 1.011 145 A HN 1.239 nan 8.150 nan 0.000 0.502 146 V N 3.927 123.915 119.914 0.123 0.000 2.318 146 V HA 0.206 4.326 4.120 -0.000 0.000 0.271 146 V C 0.085 176.257 176.094 0.129 0.000 1.030 146 V CA -0.152 62.205 62.300 0.095 0.000 0.844 146 V CB 0.385 32.249 31.823 0.069 0.000 1.015 146 V HN 0.646 nan 8.190 nan 0.000 0.460 147 L N 5.016 126.315 121.223 0.127 0.000 2.367 147 L HA 0.440 4.780 4.340 -0.000 0.000 0.275 147 L C 0.722 177.658 176.870 0.110 0.000 1.129 147 L CA 0.016 54.967 54.840 0.186 0.000 0.839 147 L CB 1.106 43.264 42.059 0.166 0.000 1.133 147 L HN 0.750 nan 8.230 nan 0.000 0.453 148 T N -0.042 114.592 114.554 0.133 0.000 3.466 148 T HA 0.359 4.709 4.350 -0.000 0.000 0.297 148 T C -2.325 172.402 174.700 0.045 0.000 1.640 148 T CA -1.660 60.472 62.100 0.053 0.000 1.631 148 T CB 0.446 69.332 68.868 0.031 0.000 0.928 148 T HN 0.252 nan 8.240 nan 0.000 0.688 149 P HA 0.241 nan 4.420 nan 0.000 0.272 149 P C -1.755 175.506 177.300 -0.065 0.000 1.223 149 P CA -1.321 61.764 63.100 -0.026 0.000 0.784 149 P CB 0.878 32.471 31.700 -0.179 0.000 0.923 150 P HA -0.093 nan 4.420 nan 0.000 0.219 150 P C 0.985 178.225 177.300 -0.101 0.000 1.150 150 P CA 1.379 64.426 63.100 -0.089 0.000 0.814 150 P CB -0.290 31.374 31.700 -0.060 0.000 0.787 151 G N 0.582 109.249 108.800 -0.221 0.000 2.575 151 G HA2 -0.299 3.660 3.960 -0.000 0.000 0.267 151 G HA3 -0.299 3.660 3.960 -0.000 0.000 0.267 151 G C -0.205 174.415 174.900 -0.467 0.000 1.264 151 G CA 0.196 45.092 45.100 -0.340 0.000 0.935 151 G HN 0.311 nan 8.290 nan 0.000 0.568 152 Y N 1.459 121.654 120.300 -0.175 0.000 2.746 152 Y HA 0.335 4.884 4.550 -0.000 0.000 0.312 152 Y C 2.529 178.275 175.900 -0.256 0.000 1.117 152 Y CA 0.623 58.514 58.100 -0.347 0.000 1.324 152 Y CB 0.248 38.530 38.460 -0.296 0.000 1.173 152 Y HN 0.696 nan 8.280 nan 0.000 0.529 153 T N -3.673 110.869 114.554 -0.021 0.000 3.160 153 T HA -0.028 4.322 4.350 -0.000 0.000 0.257 153 T C 0.263 174.895 174.700 -0.112 0.000 1.147 153 T CA 0.427 62.543 62.100 0.026 0.000 1.064 153 T CB 0.089 69.037 68.868 0.133 0.000 0.949 153 T HN 0.098 nan 8.240 nan 0.000 0.526 154 D N -0.272 119.942 120.400 -0.310 0.000 2.531 154 D HA 0.269 4.909 4.640 -0.000 0.000 0.244 154 D C 0.428 176.579 176.300 -0.249 0.000 1.090 154 D CA -0.712 53.043 54.000 -0.409 0.000 0.989 154 D CB 2.088 42.360 40.800 -0.880 0.000 1.433 154 D HN -0.100 nan 8.370 nan 0.000 0.492 155 E N 0.462 120.599 120.200 -0.105 0.000 2.371 155 E HA -0.012 4.338 4.350 -0.000 0.000 0.194 155 E C 1.333 177.961 176.600 0.046 0.000 1.012 155 E CA 0.285 56.734 56.400 0.082 0.000 0.860 155 E CB 0.523 30.281 29.700 0.096 0.000 0.811 155 E HN 0.133 nan 8.360 nan 0.000 0.502 156 V N 1.194 121.066 119.914 -0.069 0.000 3.541 156 V HA -0.087 4.033 4.120 -0.000 0.000 0.267 156 V C 1.792 177.864 176.094 -0.037 0.000 1.213 156 V CA 0.285 62.566 62.300 -0.033 0.000 1.149 156 V CB -0.164 31.633 31.823 -0.044 0.000 0.822 156 V HN 0.194 nan 8.190 nan 0.000 0.462 157 I N -0.756 119.741 120.570 -0.122 0.000 2.333 157 I HA -0.070 4.099 4.170 -0.000 0.000 0.246 157 I C 2.258 178.361 176.117 -0.023 0.000 1.106 157 I CA 1.500 62.728 61.300 -0.119 0.000 1.411 157 I CB -1.354 36.503 38.000 -0.238 0.000 1.082 157 I HN 0.273 nan 8.210 nan 0.000 0.420 158 F N 1.876 121.885 119.950 0.098 0.000 2.202 158 F HA -0.151 4.376 4.527 -0.000 0.000 0.301 158 F C 2.388 178.207 175.800 0.033 0.000 1.082 158 F CA 1.082 59.121 58.000 0.064 0.000 1.313 158 F CB -0.819 38.186 39.000 0.008 0.000 1.024 158 F HN 0.048 nan 8.300 nan 0.000 0.495 159 K N -0.071 120.444 120.400 0.192 0.000 2.365 159 K HA -0.021 4.299 4.320 -0.000 0.000 0.199 159 K C 2.006 178.653 176.600 0.078 0.000 1.045 159 K CA 1.242 57.594 56.287 0.109 0.000 0.962 159 K CB -0.391 32.152 32.500 0.072 0.000 0.759 159 K HN 0.366 nan 8.250 nan 0.000 0.469 160 S N -1.351 114.393 115.700 0.074 0.000 2.535 160 S HA 0.161 4.631 4.470 -0.000 0.000 0.214 160 S C 1.224 175.862 174.600 0.063 0.000 0.980 160 S CA 0.583 58.815 58.200 0.053 0.000 0.907 160 S CB 0.679 63.900 63.200 0.035 0.000 0.790 160 S HN 0.331 nan 8.310 nan 0.000 0.510 161 G N 0.156 109.012 108.800 0.093 0.000 2.227 161 G HA2 0.188 4.148 3.960 -0.000 0.000 0.168 161 G HA3 0.188 4.148 3.960 -0.000 0.000 0.168 161 G C 0.778 175.762 174.900 0.140 0.000 1.006 161 G CA -0.108 45.052 45.100 0.100 0.000 0.684 161 G HN 1.682 nan 8.290 nan 0.000 0.489 162 G N -0.032 108.870 108.800 0.171 0.000 2.374 162 G HA2 -0.140 3.819 3.960 -0.000 0.000 0.289 162 G HA3 -0.140 3.819 3.960 -0.000 0.000 0.289 162 G C -0.234 174.742 174.900 0.128 0.000 1.004 162 G CA 0.651 45.914 45.100 0.271 0.000 1.292 162 G HN 1.281 nan 8.290 nan 0.000 0.502 163 N N 1.323 120.004 118.700 -0.031 0.000 2.501 163 N HA 0.460 5.199 4.740 -0.000 0.000 0.245 163 N C -0.739 174.580 175.510 -0.319 0.000 0.974 163 N CA -2.369 50.611 53.050 -0.117 0.000 0.941 163 N CB 1.825 40.317 38.487 0.009 0.000 1.122 163 N HN 0.157 nan 8.380 nan 0.000 0.507 164 P HA 0.005 nan 4.420 nan 0.000 0.240 164 P C 0.583 177.609 177.300 -0.456 0.000 1.190 164 P CA 0.713 63.356 63.100 -0.762 0.000 0.781 164 P CB 0.135 31.165 31.700 -1.116 0.000 0.931 165 Y N 0.400 120.616 120.300 -0.140 0.000 2.395 165 Y HA 0.290 4.840 4.550 -0.000 0.000 0.293 165 Y C 1.611 177.555 175.900 0.074 0.000 1.123 165 Y CA 0.423 58.482 58.100 -0.068 0.000 1.227 165 Y CB 0.055 38.524 38.460 0.015 0.000 1.012 165 Y HN 0.038 nan 8.280 nan 0.000 0.552 166 G N -0.783 108.116 108.800 0.164 0.000 2.350 166 G HA2 0.353 4.313 3.960 -0.000 0.000 0.304 166 G HA3 0.353 4.313 3.960 -0.000 0.000 0.304 166 G C -1.603 173.350 174.900 0.088 0.000 1.421 166 G CA -0.799 44.388 45.100 0.146 0.000 0.934 166 G HN 0.206 nan 8.290 nan 0.000 0.632 167 A N 0.377 123.231 122.820 0.056 0.000 2.515 167 A HA 0.585 4.905 4.320 -0.000 0.000 0.263 167 A C 1.000 178.615 177.584 0.052 0.000 1.096 167 A CA 1.102 53.162 52.037 0.038 0.000 0.769 167 A CB -0.488 18.524 19.000 0.020 0.000 1.040 167 A HN 2.252 nan 8.150 nan 0.000 0.505 168 S N 1.722 117.453 115.700 0.052 0.000 2.536 168 S HA 0.797 5.267 4.470 -0.000 0.000 0.298 168 S C -0.687 173.936 174.600 0.038 0.000 1.083 168 S CA -0.699 57.533 58.200 0.054 0.000 0.995 168 S CB 1.802 65.047 63.200 0.075 0.000 1.058 168 S HN 0.840 nan 8.310 nan 0.000 0.488 169 V N 1.638 121.570 119.914 0.029 0.000 2.841 169 V HA 0.523 4.643 4.120 -0.000 0.000 0.310 169 V C -0.424 175.679 176.094 0.016 0.000 1.090 169 V CA -0.659 61.652 62.300 0.018 0.000 0.930 169 V CB 2.588 34.414 31.823 0.005 0.000 1.014 169 V HN 1.073 nan 8.190 nan 0.000 0.425 170 T N 4.072 118.634 114.554 0.013 0.000 2.727 170 T HA 0.536 4.886 4.350 -0.000 0.000 0.298 170 T C 0.236 174.937 174.700 0.001 0.000 0.942 170 T CA -0.061 62.045 62.100 0.010 0.000 0.997 170 T CB 1.009 69.886 68.868 0.014 0.000 0.917 170 T HN 0.915 nan 8.240 nan 0.000 0.487 171 A N 4.214 127.031 122.820 -0.005 0.000 2.409 171 A HA 0.474 4.794 4.320 -0.000 0.000 0.267 171 A C 0.844 178.422 177.584 -0.010 0.000 1.127 171 A CA -0.725 51.304 52.037 -0.012 0.000 0.795 171 A CB -0.022 18.965 19.000 -0.022 0.000 1.061 171 A HN 0.855 nan 8.150 nan 0.000 0.502 172 N N 1.957 120.651 118.700 -0.010 0.000 2.545 172 N HA 0.177 4.917 4.740 -0.000 0.000 0.283 172 N C 0.468 175.974 175.510 -0.006 0.000 1.596 172 N CA 0.255 53.301 53.050 -0.006 0.000 0.862 172 N CB -0.280 38.206 38.487 -0.002 0.000 1.422 172 N HN 1.412 nan 8.380 nan 0.000 0.489 173 G N 0.537 109.332 108.800 -0.009 0.000 2.390 173 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.299 173 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.299 173 G C -0.397 174.499 174.900 -0.006 0.000 1.002 173 G CA 0.773 45.869 45.100 -0.006 0.000 0.979 173 G HN 0.644 nan 8.290 nan 0.000 0.513 174 Q N -0.660 119.134 119.800 -0.010 0.000 2.347 174 Q HA 0.591 4.931 4.340 -0.000 0.000 0.271 174 Q C -2.267 173.722 176.000 -0.018 0.000 1.064 174 Q CA -1.803 53.993 55.803 -0.011 0.000 0.800 174 Q CB 1.900 30.633 28.738 -0.008 0.000 1.304 174 Q HN 0.138 nan 8.270 nan 0.000 0.438 175 P HA -0.064 nan 4.420 nan 0.000 0.263 175 P C -0.770 176.512 177.300 -0.030 0.000 1.175 175 P CA -0.306 62.776 63.100 -0.030 0.000 0.761 175 P CB 0.345 32.028 31.700 -0.028 0.000 0.794 176 L N 2.846 124.045 121.223 -0.040 0.000 2.628 176 L HA -0.107 4.232 4.340 -0.000 0.000 0.292 176 L C 0.621 177.476 176.870 -0.026 0.000 1.250 176 L CA 0.910 55.729 54.840 -0.036 0.000 0.892 176 L CB -0.548 41.481 42.059 -0.050 0.000 1.138 176 L HN 0.276 nan 8.230 nan 0.000 0.502 177 L N 2.569 123.782 121.223 -0.016 0.000 2.472 177 L HA 0.067 4.407 4.340 -0.000 0.000 0.260 177 L C 1.490 178.354 176.870 -0.010 0.000 1.209 177 L CA -0.271 54.564 54.840 -0.010 0.000 0.817 177 L CB 0.261 42.319 42.059 -0.002 0.000 1.106 177 L HN 0.651 nan 8.230 nan 0.000 0.479 178 E N 1.026 121.222 120.200 -0.007 0.000 2.152 178 E HA -0.164 4.186 4.350 -0.000 0.000 0.192 178 E C 1.481 178.080 176.600 -0.001 0.000 0.983 178 E CA 1.354 57.750 56.400 -0.006 0.000 0.818 178 E CB 0.057 29.754 29.700 -0.005 0.000 0.758 178 E HN 0.535 nan 8.360 nan 0.000 0.467 179 N N 1.018 119.721 118.700 0.005 0.000 2.188 179 N HA -0.118 4.621 4.740 -0.000 0.000 0.184 179 N C 1.091 176.607 175.510 0.011 0.000 1.018 179 N CA 1.292 54.349 53.050 0.012 0.000 0.858 179 N CB -0.216 38.283 38.487 0.020 0.000 0.989 179 N HN 0.309 nan 8.380 nan 0.000 0.426 180 D N 0.977 121.381 120.400 0.007 0.000 2.117 180 D HA -0.107 4.532 4.640 -0.000 0.000 0.197 180 D C 1.964 178.263 176.300 -0.001 0.000 0.987 180 D CA 0.825 54.827 54.000 0.004 0.000 0.829 180 D CB -0.046 40.753 40.800 -0.002 0.000 0.961 180 D HN 0.277 nan 8.370 nan 0.000 0.460 181 R N 0.590 121.085 120.500 -0.008 0.000 2.092 181 R HA -0.035 4.304 4.340 -0.000 0.000 0.231 181 R C 2.340 178.640 176.300 -0.000 0.000 1.119 181 R CA 1.052 57.144 56.100 -0.013 0.000 0.970 181 R CB -0.169 30.119 30.300 -0.021 0.000 0.864 181 R HN 0.077 nan 8.270 nan 0.000 0.440 182 A N 1.012 123.836 122.820 0.007 0.000 1.877 182 A HA -0.201 4.119 4.320 -0.000 0.000 0.216 182 A C 2.206 179.814 177.584 0.039 0.000 1.186 182 A CA 2.045 54.093 52.037 0.018 0.000 0.620 182 A CB -0.677 18.329 19.000 0.011 0.000 0.822 182 A HN 0.455 nan 8.150 nan 0.000 0.443 183 S N -0.158 115.561 115.700 0.031 0.000 2.399 183 S HA -0.102 4.368 4.470 -0.000 0.000 0.231 183 S C 1.851 176.480 174.600 0.049 0.000 1.022 183 S CA 1.351 59.579 58.200 0.047 0.000 0.983 183 S CB -0.707 62.506 63.200 0.020 0.000 0.803 183 S HN 0.460 nan 8.310 nan 0.000 0.480 184 I N 1.581 122.165 120.570 0.022 0.000 2.133 184 I HA -0.138 4.032 4.170 -0.000 0.000 0.238 184 I C 3.140 179.259 176.117 0.004 0.000 1.074 184 I CA 1.316 62.618 61.300 0.004 0.000 1.342 184 I CB -0.301 37.691 38.000 -0.012 0.000 1.053 184 I HN 0.217 nan 8.210 nan 0.000 0.404 185 R N -0.374 120.135 120.500 0.015 0.000 2.103 185 R HA -0.286 4.054 4.340 -0.000 0.000 0.242 185 R C 2.401 178.723 176.300 0.035 0.000 1.142 185 R CA 2.163 58.273 56.100 0.018 0.000 0.960 185 R CB -0.711 29.603 30.300 0.024 0.000 0.858 185 R HN 0.464 nan 8.270 nan 0.000 0.439 186 H N 0.489 119.545 119.070 -0.023 0.000 2.357 186 H HA -0.088 4.467 4.556 -0.000 0.000 0.301 186 H C 2.131 177.442 175.328 -0.027 0.000 1.082 186 H CA 1.908 57.941 56.048 -0.026 0.000 1.342 186 H CB -0.047 29.694 29.762 -0.035 0.000 1.389 186 H HN 0.191 nan 8.280 nan 0.000 0.511 187 Q N -0.012 119.671 119.800 -0.194 0.000 2.020 187 Q HA -0.136 4.204 4.340 -0.000 0.000 0.202 187 Q C 2.284 178.172 176.000 -0.188 0.000 0.982 187 Q CA 2.196 57.861 55.803 -0.229 0.000 0.838 187 Q CB -0.051 28.639 28.738 -0.080 0.000 0.899 187 Q HN 0.427 nan 8.270 nan 0.000 0.423 188 V N 0.884 120.733 119.914 -0.109 0.000 2.237 188 V HA -0.305 3.814 4.120 -0.000 0.000 0.245 188 V C 2.522 178.567 176.094 -0.082 0.000 1.046 188 V CA 2.310 64.565 62.300 -0.074 0.000 1.007 188 V CB -0.801 30.999 31.823 -0.038 0.000 0.638 188 V HN 0.435 nan 8.190 nan 0.000 0.445 189 R N 0.202 120.656 120.500 -0.078 0.000 2.119 189 R HA -0.259 4.080 4.340 -0.000 0.000 0.246 189 R C 2.438 178.684 176.300 -0.090 0.000 1.146 189 R CA 2.313 58.379 56.100 -0.058 0.000 0.962 189 R CB -0.416 29.873 30.300 -0.018 0.000 0.863 189 R HN 0.469 nan 8.270 nan 0.000 0.442 190 R N 0.248 120.630 120.500 -0.196 0.000 2.080 190 R HA -0.230 4.110 4.340 -0.000 0.000 0.236 190 R C 2.453 178.688 176.300 -0.109 0.000 1.137 190 R CA 2.263 58.246 56.100 -0.195 0.000 0.943 190 R CB -0.351 29.719 30.300 -0.383 0.000 0.846 190 R HN 0.447 nan 8.270 nan 0.000 0.431 191 Q N -0.130 119.607 119.800 -0.105 0.000 2.096 191 Q HA -0.150 4.190 4.340 -0.000 0.000 0.204 191 Q C 1.992 177.971 176.000 -0.035 0.000 0.982 191 Q CA 2.101 57.871 55.803 -0.056 0.000 0.850 191 Q CB 0.081 28.789 28.738 -0.049 0.000 0.901 191 Q HN 0.319 nan 8.270 nan 0.000 0.422 192 V N 0.971 120.864 119.914 -0.036 0.000 2.343 192 V HA -0.245 3.874 4.120 -0.000 0.000 0.247 192 V C 1.933 178.015 176.094 -0.020 0.000 1.051 192 V CA 2.157 64.444 62.300 -0.022 0.000 1.036 192 V CB -0.555 31.259 31.823 -0.015 0.000 0.654 192 V HN 0.400 nan 8.190 nan 0.000 0.451 193 E N -0.167 120.019 120.200 -0.022 0.000 2.153 193 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 193 E C 2.168 178.761 176.600 -0.012 0.000 0.988 193 E CA 1.119 57.511 56.400 -0.014 0.000 0.811 193 E CB -0.134 29.560 29.700 -0.010 0.000 0.746 193 E HN 0.502 nan 8.360 nan 0.000 0.466 194 L N 0.064 121.277 121.223 -0.016 0.000 2.131 194 L HA -0.092 4.248 4.340 -0.000 0.000 0.206 194 L C 2.320 179.186 176.870 -0.006 0.000 1.087 194 L CA 0.978 55.813 54.840 -0.009 0.000 0.767 194 L CB -0.063 41.990 42.059 -0.010 0.000 0.917 194 L HN 0.134 nan 8.230 nan 0.000 0.441 195 T N -0.365 114.184 114.554 -0.009 0.000 2.904 195 T HA -0.072 4.277 4.350 -0.000 0.000 0.267 195 T C 1.998 176.688 174.700 -0.017 0.000 1.059 195 T CA 1.000 63.094 62.100 -0.011 0.000 1.137 195 T CB -0.153 68.705 68.868 -0.017 0.000 0.879 195 T HN 0.389 nan 8.240 nan 0.000 0.467 196 A N 2.332 125.142 122.820 -0.017 0.000 1.865 196 A HA -0.160 4.159 4.320 -0.000 0.000 0.217 196 A C 2.264 179.840 177.584 -0.012 0.000 1.191 196 A CA 1.624 53.651 52.037 -0.016 0.000 0.623 196 A CB -0.504 18.489 19.000 -0.012 0.000 0.826 196 A HN 0.450 nan 8.150 nan 0.000 0.444 197 K N -0.511 119.884 120.400 -0.008 0.000 2.103 197 K HA -0.096 4.224 4.320 -0.000 0.000 0.207 197 K C 1.905 178.501 176.600 -0.005 0.000 1.048 197 K CA 1.367 57.651 56.287 -0.005 0.000 0.930 197 K CB -0.406 32.093 32.500 -0.002 0.000 0.716 197 K HN 0.466 nan 8.250 nan 0.000 0.444 198 L N 0.759 121.978 121.223 -0.006 0.000 1.994 198 L HA -0.213 4.126 4.340 -0.000 0.000 0.208 198 L C 2.305 179.169 176.870 -0.011 0.000 1.071 198 L CA 1.242 56.078 54.840 -0.006 0.000 0.745 198 L CB -0.324 41.733 42.059 -0.003 0.000 0.892 198 L HN 0.182 nan 8.230 nan 0.000 0.431 199 L N -0.912 120.301 121.223 -0.016 0.000 2.056 199 L HA -0.203 4.137 4.340 -0.000 0.000 0.207 199 L C 2.451 179.311 176.870 -0.017 0.000 1.078 199 L CA 1.151 55.978 54.840 -0.022 0.000 0.749 199 L CB -0.592 41.448 42.059 -0.032 0.000 0.901 199 L HN 0.267 nan 8.230 nan 0.000 0.433 200 E N 0.470 120.662 120.200 -0.013 0.000 2.013 200 E HA -0.228 4.121 4.350 -0.000 0.000 0.202 200 E C 2.101 178.696 176.600 -0.008 0.000 1.018 200 E CA 1.338 57.733 56.400 -0.010 0.000 0.834 200 E CB -0.476 29.219 29.700 -0.007 0.000 0.770 200 E HN 0.535 nan 8.360 nan 0.000 0.459 201 G N 0.055 108.851 108.800 -0.006 0.000 2.615 201 G HA2 -0.179 3.780 3.960 -0.000 0.000 0.213 201 G HA3 -0.179 3.780 3.960 -0.000 0.000 0.213 201 G C 1.184 176.080 174.900 -0.006 0.000 1.135 201 G CA 0.755 45.852 45.100 -0.005 0.000 0.772 201 G HN 0.338 nan 8.290 nan 0.000 0.542 202 G N -0.015 108.780 108.800 -0.009 0.000 2.499 202 G HA2 0.107 4.066 3.960 -0.000 0.000 0.213 202 G HA3 0.107 4.066 3.960 -0.000 0.000 0.213 202 G C 1.089 175.983 174.900 -0.010 0.000 1.230 202 G CA 0.935 46.029 45.100 -0.010 0.000 0.813 202 G HN 0.452 nan 8.290 nan 0.000 0.542 203 S N 0.000 115.694 115.700 -0.010 0.000 2.498 203 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 203 S CA 0.000 58.195 58.200 -0.009 0.000 1.107 203 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 203 S HN 0.000 nan 8.310 nan 0.000 0.517