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 1g1m_1_A DATA FIRST_RESID 1 DATA SEQUENCE AMRQCAIYGK GGIGKSTTTQ NLVAALAEMG KKVMIVGCDP KADSTRLILH DATA SEQUENCE SKAQNTIMEM AAEAGTVEDL ELEDVLKAGY GGVKCVESGG PEPGVGCAGR DATA SEQUENCE GVITAINFLE EEGAYEDDLD FVFYDVLGDV VCGGFAMPIR ENKAQEIYIV DATA SEQUENCE CSGEMMAMYA ANNISKGIVK YANSGSVRLG GLICNSRNTD REDELIIALA DATA SEQUENCE NKLGTQMIHF VPRDNVVQRA EIRRMTVIEY DPKAKQADEY RALARKVVDN DATA SEQUENCE KLLVIPNPIT MDELEELLME FGIMEVEDES IVGKTAE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.503 177.584 -0.135 0.000 1.274 1 A CA 0.000 51.988 52.037 -0.081 0.000 0.836 1 A CB 0.000 18.956 19.000 -0.073 0.000 0.831 2 M N 1.770 121.298 119.600 -0.121 0.000 2.261 2 M HA 0.134 4.570 4.480 -0.073 0.000 0.350 2 M C 0.154 176.325 176.300 -0.214 0.000 1.343 2 M CA 0.853 56.055 55.300 -0.163 0.000 1.003 2 M CB 0.160 32.720 32.600 -0.066 0.000 1.848 2 M HN 0.616 nan 8.290 nan 0.000 0.456 3 R N 4.116 124.395 120.500 -0.368 0.000 2.346 3 R HA 0.293 4.589 4.340 -0.073 0.000 0.311 3 R C -0.928 175.250 176.300 -0.203 0.000 0.983 3 R CA -0.517 55.399 56.100 -0.307 0.000 0.880 3 R CB 1.328 31.363 30.300 -0.443 0.000 1.100 3 R HN 0.655 nan 8.270 nan 0.000 0.453 4 Q N 2.753 122.490 119.800 -0.105 0.000 2.421 4 Q HA 0.275 4.571 4.340 -0.073 0.000 0.242 4 Q C -0.797 175.192 176.000 -0.019 0.000 1.024 4 Q CA -0.350 55.428 55.803 -0.042 0.000 0.891 4 Q CB 1.131 29.886 28.738 0.028 0.000 1.222 4 Q HN 0.601 nan 8.270 nan 0.000 0.483 5 C N 1.333 120.556 119.300 -0.128 0.000 2.630 5 C HA 0.983 5.399 4.460 -0.073 0.000 0.346 5 C C -0.030 175.036 174.990 0.127 0.000 1.245 5 C CA -0.682 58.305 59.018 -0.052 0.000 1.804 5 C CB 1.505 29.095 27.740 -0.251 0.000 2.279 5 C HN 0.844 nan 8.230 nan 0.000 0.498 6 A N 0.769 123.772 122.820 0.305 0.000 2.520 6 A HA 0.834 5.110 4.320 -0.073 0.000 0.298 6 A C -1.341 176.505 177.584 0.436 0.000 1.051 6 A CA -0.328 51.951 52.037 0.403 0.000 0.690 6 A CB 0.731 19.981 19.000 0.416 0.000 1.281 6 A HN 0.773 nan 8.150 nan 0.000 0.402 7 I N 1.915 122.700 120.570 0.360 0.000 2.339 7 I HA 0.399 4.525 4.170 -0.073 0.000 0.290 7 I C -1.184 175.045 176.117 0.186 0.000 0.994 7 I CA -0.363 61.121 61.300 0.307 0.000 1.191 7 I CB 1.192 39.324 38.000 0.221 0.000 1.343 7 I HN 0.681 nan 8.210 nan 0.000 0.458 8 Y N 3.684 124.064 120.300 0.133 0.000 2.509 8 Y HA 0.825 5.324 4.550 -0.084 0.000 0.341 8 Y C 0.572 176.502 175.900 0.050 0.000 1.038 8 Y CA -0.331 57.817 58.100 0.079 0.000 1.089 8 Y CB 2.420 40.917 38.460 0.061 0.000 1.241 8 Y HN 0.630 nan 8.280 nan 0.000 0.468 9 G N 1.799 110.710 108.800 0.184 0.000 2.340 9 G HA2 0.283 4.199 3.960 -0.073 0.000 0.298 9 G HA3 0.283 4.199 3.960 -0.073 0.000 0.298 9 G C -1.900 173.019 174.900 0.032 0.000 1.498 9 G CA -1.334 43.825 45.100 0.099 0.000 0.847 9 G HN 0.627 nan 8.290 nan 0.000 0.594 10 K N -0.301 120.110 120.400 0.018 0.000 2.120 10 K HA 0.662 4.938 4.320 -0.073 0.000 0.245 10 K C 0.820 177.407 176.600 -0.021 0.000 1.024 10 K CA 0.041 56.320 56.287 -0.013 0.000 0.906 10 K CB 0.725 33.229 32.500 0.006 0.000 1.051 10 K HN 0.893 nan 8.250 nan 0.000 0.491 11 G N -1.388 107.391 108.800 -0.035 0.000 2.599 11 G HA2 0.371 4.287 3.960 -0.073 0.000 0.264 11 G HA3 0.371 4.287 3.960 -0.073 0.000 0.264 11 G C 0.700 175.592 174.900 -0.014 0.000 1.200 11 G CA -0.508 44.575 45.100 -0.029 0.000 0.896 11 G HN 1.120 nan 8.290 nan 0.000 0.536 12 G N -1.029 107.763 108.800 -0.013 0.000 2.155 12 G HA2 -0.258 3.658 3.960 -0.073 0.000 0.257 12 G HA3 -0.258 3.658 3.960 -0.073 0.000 0.257 12 G C 0.761 175.656 174.900 -0.008 0.000 0.983 12 G CA 0.972 46.067 45.100 -0.009 0.000 0.676 12 G HN 1.738 nan 8.290 nan 0.000 0.528 13 I N -4.224 116.342 120.570 -0.008 0.000 3.966 13 I HA 0.598 4.723 4.170 -0.073 0.000 0.324 13 I C 1.336 177.444 176.117 -0.015 0.000 1.517 13 I CA 0.237 61.532 61.300 -0.009 0.000 1.117 13 I CB 0.462 38.461 38.000 -0.002 0.000 1.190 13 I HN 1.077 nan 8.210 nan 0.000 0.466 14 G N 2.528 111.318 108.800 -0.016 0.000 2.143 14 G HA2 -0.357 3.559 3.960 -0.073 0.000 0.248 14 G HA3 -0.357 3.559 3.960 -0.073 0.000 0.248 14 G C 0.896 175.787 174.900 -0.016 0.000 0.991 14 G CA 0.706 45.795 45.100 -0.019 0.000 0.689 14 G HN 0.612 nan 8.290 nan 0.000 0.522 15 K N 0.387 120.780 120.400 -0.012 0.000 2.020 15 K HA -0.102 4.173 4.320 -0.073 0.000 0.212 15 K C 2.580 179.167 176.600 -0.022 0.000 1.050 15 K CA 2.085 58.369 56.287 -0.006 0.000 0.929 15 K CB -0.390 32.111 32.500 0.002 0.000 0.714 15 K HN 0.332 nan 8.250 nan 0.000 0.443 16 S N 0.102 115.784 115.700 -0.030 0.000 2.399 16 S HA -0.101 4.325 4.470 -0.073 0.000 0.231 16 S C 1.829 176.387 174.600 -0.071 0.000 1.022 16 S CA 1.675 59.848 58.200 -0.045 0.000 0.983 16 S CB -0.302 62.876 63.200 -0.036 0.000 0.803 16 S HN 0.473 nan 8.310 nan 0.000 0.480 17 T N 1.791 116.307 114.554 -0.064 0.000 2.737 17 T HA -0.084 4.222 4.350 -0.073 0.000 0.265 17 T C 2.070 176.694 174.700 -0.127 0.000 1.038 17 T CA 1.687 63.734 62.100 -0.088 0.000 1.144 17 T CB -0.673 68.162 68.868 -0.054 0.000 0.866 17 T HN 0.401 nan 8.240 nan 0.000 0.434 18 T N 1.801 116.317 114.554 -0.063 0.000 2.788 18 T HA -0.104 4.202 4.350 -0.073 0.000 0.268 18 T C 2.281 176.889 174.700 -0.154 0.000 1.044 18 T CA 1.535 63.613 62.100 -0.038 0.000 1.139 18 T CB -0.645 68.250 68.868 0.044 0.000 0.867 18 T HN 0.392 nan 8.240 nan 0.000 0.454 19 T N 2.273 116.743 114.554 -0.140 0.000 2.652 19 T HA -0.137 4.169 4.350 -0.073 0.000 0.267 19 T C 2.148 176.677 174.700 -0.284 0.000 1.039 19 T CA 1.267 63.244 62.100 -0.204 0.000 1.153 19 T CB -0.309 68.486 68.868 -0.122 0.000 0.863 19 T HN 0.476 nan 8.240 nan 0.000 0.428 20 Q N 0.498 120.158 119.800 -0.233 0.000 2.167 20 Q HA -0.027 4.269 4.340 -0.073 0.000 0.202 20 Q C 2.413 178.216 176.000 -0.328 0.000 0.970 20 Q CA 0.805 56.466 55.803 -0.236 0.000 0.855 20 Q CB -0.094 28.542 28.738 -0.170 0.000 0.911 20 Q HN 0.466 nan 8.270 nan 0.000 0.438 21 N N 0.644 119.064 118.700 -0.466 0.000 2.142 21 N HA -0.130 4.566 4.740 -0.073 0.000 0.186 21 N C 1.899 177.056 175.510 -0.589 0.000 1.023 21 N CA 0.830 53.435 53.050 -0.742 0.000 0.852 21 N CB -0.063 37.463 38.487 -1.602 0.000 0.998 21 N HN 0.172 nan 8.380 nan 0.000 0.424 22 L N 1.384 122.326 121.223 -0.468 0.000 2.042 22 L HA -0.092 4.204 4.340 -0.073 0.000 0.210 22 L C 2.030 178.673 176.870 -0.377 0.000 1.076 22 L CA 1.483 56.119 54.840 -0.340 0.000 0.749 22 L CB -0.719 41.125 42.059 -0.358 0.000 0.893 22 L HN -0.135 nan 8.230 nan 0.000 0.432 23 V N 0.368 120.028 119.914 -0.423 0.000 2.515 23 V HA -0.224 3.852 4.120 -0.073 0.000 0.250 23 V C 2.869 178.861 176.094 -0.170 0.000 1.058 23 V CA 1.423 63.516 62.300 -0.344 0.000 1.064 23 V CB -1.335 30.314 31.823 -0.290 0.000 0.675 23 V HN 0.657 nan 8.190 nan 0.000 0.461 24 A N 0.292 123.009 122.820 -0.171 0.000 1.877 24 A HA -0.143 4.133 4.320 -0.073 0.000 0.216 24 A C 2.446 180.032 177.584 0.003 0.000 1.186 24 A CA 2.082 54.081 52.037 -0.062 0.000 0.620 24 A CB -0.842 18.003 19.000 -0.258 0.000 0.822 24 A HN 0.567 nan 8.150 nan 0.000 0.443 25 A N -0.503 122.262 122.820 -0.092 0.000 1.972 25 A HA -0.027 4.249 4.320 -0.073 0.000 0.219 25 A C 2.149 179.705 177.584 -0.046 0.000 1.169 25 A CA 1.524 53.533 52.037 -0.046 0.000 0.635 25 A CB -0.548 18.419 19.000 -0.056 0.000 0.810 25 A HN 0.488 nan 8.150 nan 0.000 0.446 26 L N -1.130 120.031 121.223 -0.103 0.000 2.072 26 L HA -0.100 4.196 4.340 -0.073 0.000 0.205 26 L C 3.068 179.917 176.870 -0.034 0.000 1.079 26 L CA 0.902 55.672 54.840 -0.116 0.000 0.752 26 L CB -0.512 41.397 42.059 -0.251 0.000 0.906 26 L HN 0.400 nan 8.230 nan 0.000 0.436 27 A N -0.161 122.658 122.820 -0.001 0.000 1.902 27 A HA -0.256 4.020 4.320 -0.073 0.000 0.217 27 A C 2.259 179.849 177.584 0.009 0.000 1.181 27 A CA 1.772 53.817 52.037 0.014 0.000 0.623 27 A CB -0.518 18.498 19.000 0.027 0.000 0.818 27 A HN 0.461 nan 8.150 nan 0.000 0.443 28 E N -0.650 119.591 120.200 0.068 0.000 2.204 28 E HA -0.147 4.159 4.350 -0.073 0.000 0.195 28 E C 1.654 178.270 176.600 0.026 0.000 0.990 28 E CA 1.080 57.519 56.400 0.065 0.000 0.821 28 E CB -0.158 29.613 29.700 0.118 0.000 0.750 28 E HN 0.675 nan 8.360 nan 0.000 0.477 29 M N -1.102 118.509 119.600 0.019 0.000 2.618 29 M HA 0.118 4.554 4.480 -0.073 0.000 0.240 29 M C 1.190 177.505 176.300 0.024 0.000 1.123 29 M CA 0.788 56.098 55.300 0.018 0.000 1.060 29 M CB 0.955 33.563 32.600 0.013 0.000 1.535 29 M HN 0.347 nan 8.290 nan 0.000 0.507 30 G N 0.435 109.246 108.800 0.017 0.000 2.194 30 G HA2 -0.210 3.706 3.960 -0.073 0.000 0.236 30 G HA3 -0.210 3.706 3.960 -0.073 0.000 0.236 30 G C -0.056 174.871 174.900 0.045 0.000 0.987 30 G CA -0.346 44.767 45.100 0.021 0.000 0.635 30 G HN 0.316 nan 8.290 nan 0.000 0.520 31 K N 1.133 121.573 120.400 0.067 0.000 2.322 31 K HA 0.546 4.822 4.320 -0.073 0.000 0.283 31 K C 0.307 176.971 176.600 0.107 0.000 1.042 31 K CA 0.060 56.425 56.287 0.130 0.000 0.958 31 K CB 0.690 33.295 32.500 0.174 0.000 0.984 31 K HN 0.239 nan 8.250 nan 0.000 0.473 32 K N 1.889 122.364 120.400 0.125 0.000 2.284 32 K HA 0.284 4.560 4.320 -0.073 0.000 0.287 32 K C -0.803 175.883 176.600 0.144 0.000 1.081 32 K CA -0.396 55.944 56.287 0.088 0.000 0.910 32 K CB 0.831 33.365 32.500 0.057 0.000 1.088 32 K HN 0.189 nan 8.250 nan 0.000 0.478 33 V N 3.803 123.788 119.914 0.119 0.000 2.864 33 V HA 0.517 4.593 4.120 -0.073 0.000 0.314 33 V C -0.488 175.663 176.094 0.096 0.000 1.073 33 V CA -1.059 61.339 62.300 0.163 0.000 0.956 33 V CB 1.869 33.791 31.823 0.164 0.000 1.023 33 V HN 0.780 nan 8.190 nan 0.000 0.435 34 M N 4.184 123.844 119.600 0.101 0.000 2.393 34 M HA 0.666 5.102 4.480 -0.073 0.000 0.299 34 M C -2.009 174.314 176.300 0.040 0.000 1.103 34 M CA -0.405 54.908 55.300 0.022 0.000 0.910 34 M CB 1.858 34.417 32.600 -0.068 0.000 1.659 34 M HN 0.574 nan 8.290 nan 0.000 0.445 35 I N 4.822 125.402 120.570 0.018 0.000 2.378 35 I HA 0.451 4.577 4.170 -0.073 0.000 0.291 35 I C -1.009 175.105 176.117 -0.006 0.000 0.992 35 I CA -0.991 60.325 61.300 0.027 0.000 1.154 35 I CB 1.971 39.984 38.000 0.022 0.000 1.315 35 I HN 0.418 nan 8.210 nan 0.000 0.448 36 V N 5.466 125.374 119.914 -0.011 0.000 2.326 36 V HA 0.407 4.483 4.120 -0.073 0.000 0.281 36 V C 0.617 176.786 176.094 0.125 0.000 1.015 36 V CA -0.610 61.727 62.300 0.061 0.000 0.823 36 V CB 1.357 33.257 31.823 0.129 0.000 1.009 36 V HN 0.898 nan 8.190 nan 0.000 0.436 37 G N 2.650 111.502 108.800 0.087 0.000 2.380 37 G HA2 0.366 4.282 3.960 -0.073 0.000 0.262 37 G HA3 0.366 4.282 3.960 -0.073 0.000 0.262 37 G C 0.162 175.120 174.900 0.097 0.000 1.243 37 G CA -0.120 45.027 45.100 0.078 0.000 0.865 37 G HN 0.828 nan 8.290 nan 0.000 0.513 38 C N 2.592 121.951 119.300 0.097 0.000 3.061 38 C HA 0.299 4.715 4.460 -0.073 0.000 0.249 38 C C -0.059 175.007 174.990 0.128 0.000 2.060 38 C CA -0.981 58.100 59.018 0.105 0.000 1.649 38 C CB -0.882 26.919 27.740 0.101 0.000 3.268 38 C HN 0.720 nan 8.230 nan 0.000 0.457 39 D N 1.297 121.752 120.400 0.092 0.000 2.408 39 D HA 0.312 4.908 4.640 -0.073 0.000 0.243 39 D C -1.801 174.553 176.300 0.091 0.000 1.075 39 D CA -1.337 52.712 54.000 0.082 0.000 0.832 39 D CB 2.447 43.255 40.800 0.013 0.000 1.162 39 D HN -0.011 nan 8.370 nan 0.000 0.515 40 P HA -0.031 nan 4.420 nan 0.000 0.217 40 P C 0.177 177.512 177.300 0.057 0.000 1.150 40 P CA 0.935 64.100 63.100 0.108 0.000 0.832 40 P CB 0.436 32.236 31.700 0.167 0.000 0.787 41 K N -0.811 119.612 120.400 0.038 0.000 2.814 41 K HA 0.572 4.848 4.320 -0.073 0.000 0.213 41 K C -0.541 176.061 176.600 0.004 0.000 1.113 41 K CA -0.236 56.061 56.287 0.017 0.000 1.145 41 K CB 0.209 32.715 32.500 0.010 0.000 0.948 41 K HN -0.012 nan 8.250 nan 0.000 0.464 42 A N 0.424 123.247 122.820 0.005 0.000 2.512 42 A HA 0.331 4.607 4.320 -0.073 0.000 0.294 42 A C -1.626 175.957 177.584 -0.002 0.000 1.054 42 A CA -0.957 51.078 52.037 -0.004 0.000 0.756 42 A CB 0.794 19.787 19.000 -0.013 0.000 1.293 42 A HN 0.092 nan 8.150 nan 0.000 0.395 43 D N 2.555 122.951 120.400 -0.007 0.000 2.358 43 D HA 0.279 4.875 4.640 -0.073 0.000 0.258 43 D C 1.111 177.404 176.300 -0.013 0.000 1.223 43 D CA 0.630 54.626 54.000 -0.007 0.000 0.886 43 D CB 1.141 41.936 40.800 -0.009 0.000 1.120 43 D HN 0.474 nan 8.370 nan 0.000 0.482 44 S N -0.054 115.642 115.700 -0.007 0.000 2.556 44 S HA -0.025 4.401 4.470 -0.073 0.000 0.216 44 S C 1.412 175.999 174.600 -0.022 0.000 0.970 44 S CA -0.187 58.005 58.200 -0.015 0.000 0.912 44 S CB 0.116 63.316 63.200 -0.000 0.000 0.790 44 S HN 0.562 nan 8.310 nan 0.000 0.504 45 T N -1.119 113.425 114.554 -0.017 0.000 3.016 45 T HA 0.236 4.542 4.350 -0.073 0.000 0.271 45 T C 1.593 176.282 174.700 -0.018 0.000 0.968 45 T CA -0.364 61.724 62.100 -0.020 0.000 0.891 45 T CB -0.057 68.802 68.868 -0.014 0.000 1.149 45 T HN 0.262 nan 8.240 nan 0.000 0.524 46 R N 1.647 122.139 120.500 -0.013 0.000 2.127 46 R HA 0.052 4.348 4.340 -0.073 0.000 0.238 46 R C 1.657 177.967 176.300 0.017 0.000 1.134 46 R CA 1.229 57.329 56.100 0.000 0.000 0.975 46 R CB -0.733 29.565 30.300 -0.003 0.000 0.865 46 R HN 0.486 nan 8.270 nan 0.000 0.447 47 L N 0.440 121.658 121.223 -0.007 0.000 2.313 47 L HA -0.043 4.253 4.340 -0.073 0.000 0.214 47 L C 2.275 179.162 176.870 0.028 0.000 1.119 47 L CA 0.278 55.119 54.840 0.002 0.000 0.809 47 L CB -0.186 41.833 42.059 -0.066 0.000 0.933 47 L HN 0.146 nan 8.230 nan 0.000 0.449 48 I N -0.183 120.379 120.570 -0.014 0.000 2.584 48 I HA -0.115 4.011 4.170 -0.073 0.000 0.255 48 I C 2.055 178.111 176.117 -0.102 0.000 1.145 48 I CA 1.356 62.639 61.300 -0.029 0.000 1.462 48 I CB -0.244 37.742 38.000 -0.024 0.000 1.102 48 I HN 0.266 nan 8.210 nan 0.000 0.433 49 L N -0.985 120.188 121.223 -0.082 0.000 2.616 49 L HA 0.170 4.466 4.340 -0.073 0.000 0.229 49 L C 0.404 177.216 176.870 -0.097 0.000 1.110 49 L CA 0.145 54.905 54.840 -0.134 0.000 0.884 49 L CB -0.380 41.647 42.059 -0.054 0.000 1.115 49 L HN 0.314 nan 8.230 nan 0.000 0.481 50 H N -0.495 118.572 119.070 -0.004 0.000 2.899 50 H HA -0.139 4.373 4.556 -0.073 0.000 0.282 50 H C 0.264 175.586 175.328 -0.010 0.000 1.198 50 H CA 0.049 56.092 56.048 -0.008 0.000 1.140 50 H CB -1.454 28.311 29.762 0.005 0.000 1.317 50 H HN 0.513 nan 8.280 nan 0.000 0.375 51 S N -0.500 115.251 115.700 0.085 0.000 2.607 51 S HA 0.479 4.905 4.470 -0.073 0.000 0.303 51 S C 0.930 175.544 174.600 0.023 0.000 1.086 51 S CA -0.751 57.475 58.200 0.043 0.000 0.995 51 S CB 3.056 66.269 63.200 0.022 0.000 1.084 51 S HN 0.206 nan 8.310 nan 0.000 0.507 52 K N 1.117 121.525 120.400 0.013 0.000 2.155 52 K HA 0.327 4.603 4.320 -0.073 0.000 0.203 52 K C 0.229 176.829 176.600 0.000 0.000 1.052 52 K CA 1.218 57.507 56.287 0.003 0.000 0.948 52 K CB -0.233 32.267 32.500 -0.000 0.000 0.728 52 K HN 0.970 nan 8.250 nan 0.000 0.448 53 A N 0.517 123.337 122.820 0.001 0.000 2.512 53 A HA 0.259 4.535 4.320 -0.073 0.000 0.294 53 A C -1.665 175.917 177.584 -0.004 0.000 1.054 53 A CA -0.736 51.299 52.037 -0.002 0.000 0.756 53 A CB 0.858 19.857 19.000 -0.003 0.000 1.293 53 A HN 0.207 nan 8.150 nan 0.000 0.395 54 Q N 2.282 122.079 119.800 -0.006 0.000 2.267 54 Q HA 0.219 4.515 4.340 -0.073 0.000 0.255 54 Q C -0.468 175.523 176.000 -0.014 0.000 0.923 54 Q CA -0.752 55.046 55.803 -0.010 0.000 0.925 54 Q CB 0.534 29.265 28.738 -0.011 0.000 1.195 54 Q HN 0.738 nan 8.270 nan 0.000 0.417 55 N N 3.082 121.772 118.700 -0.018 0.000 2.365 55 N HA -0.043 4.653 4.740 -0.073 0.000 0.265 55 N C -0.268 175.221 175.510 -0.035 0.000 1.288 55 N CA 0.543 53.578 53.050 -0.025 0.000 0.869 55 N CB 0.600 39.071 38.487 -0.027 0.000 1.071 55 N HN 0.631 nan 8.380 nan 0.000 0.480 56 T N -0.956 113.576 114.554 -0.036 0.000 2.882 56 T HA 0.340 4.646 4.350 -0.073 0.000 0.287 56 T C 1.897 176.549 174.700 -0.079 0.000 1.014 56 T CA -0.782 61.291 62.100 -0.046 0.000 1.049 56 T CB 0.736 69.586 68.868 -0.030 0.000 1.001 56 T HN 0.354 nan 8.240 nan 0.000 0.525 57 I N 1.275 121.782 120.570 -0.106 0.000 2.208 57 I HA -0.189 3.936 4.170 -0.073 0.000 0.245 57 I C 2.598 178.631 176.117 -0.141 0.000 1.097 57 I CA 1.870 63.060 61.300 -0.183 0.000 1.363 57 I CB -0.390 37.483 38.000 -0.211 0.000 1.051 57 I HN 0.798 nan 8.210 nan 0.000 0.413 58 M N 1.632 121.179 119.600 -0.087 0.000 2.066 58 M HA -0.278 4.158 4.480 -0.073 0.000 0.259 58 M C 2.201 178.467 176.300 -0.056 0.000 1.074 58 M CA 2.421 57.683 55.300 -0.064 0.000 1.114 58 M CB -0.399 32.176 32.600 -0.041 0.000 1.306 58 M HN 0.233 nan 8.290 nan 0.000 0.411 59 E N -0.336 119.837 120.200 -0.046 0.000 2.463 59 E HA -0.201 4.105 4.350 -0.073 0.000 0.201 59 E C 1.482 178.057 176.600 -0.042 0.000 1.045 59 E CA 1.094 57.472 56.400 -0.036 0.000 0.872 59 E CB -0.503 29.181 29.700 -0.027 0.000 0.797 59 E HN 0.512 nan 8.360 nan 0.000 0.538 60 M N -0.015 119.548 119.600 -0.061 0.000 2.428 60 M HA 0.350 4.786 4.480 -0.073 0.000 0.239 60 M C 1.287 177.548 176.300 -0.066 0.000 1.121 60 M CA 0.138 55.401 55.300 -0.063 0.000 1.019 60 M CB 0.743 33.293 32.600 -0.084 0.000 1.485 60 M HN 0.286 nan 8.290 nan 0.000 0.484 61 A N -1.491 121.290 122.820 -0.064 0.000 2.074 61 A HA 0.571 4.847 4.320 -0.073 0.000 0.200 61 A C 2.005 179.571 177.584 -0.030 0.000 1.335 61 A CA 0.603 52.609 52.037 -0.051 0.000 0.922 61 A CB -0.652 18.308 19.000 -0.066 0.000 0.972 61 A HN 0.352 nan 8.150 nan 0.000 0.475 62 A N 0.000 122.802 122.820 -0.030 0.000 2.076 62 A HA -0.105 4.171 4.320 -0.073 0.000 0.220 62 A C 1.857 179.432 177.584 -0.015 0.000 1.160 62 A CA 1.607 53.632 52.037 -0.020 0.000 0.653 62 A CB -0.268 18.720 19.000 -0.019 0.000 0.801 62 A HN 0.483 nan 8.150 nan 0.000 0.455 63 E N -0.163 120.026 120.200 -0.018 0.000 2.013 63 E HA 0.052 4.358 4.350 -0.073 0.000 0.196 63 E C 2.103 178.698 176.600 -0.009 0.000 0.964 63 E CA 0.882 57.274 56.400 -0.014 0.000 0.854 63 E CB -0.598 29.092 29.700 -0.016 0.000 0.816 63 E HN 0.394 nan 8.360 nan 0.000 0.489 64 A N 0.268 123.082 122.820 -0.010 0.000 2.310 64 A HA -0.003 4.273 4.320 -0.073 0.000 0.206 64 A C 1.461 179.046 177.584 0.001 0.000 1.253 64 A CA 1.822 53.858 52.037 -0.002 0.000 0.768 64 A CB -0.956 18.044 19.000 0.000 0.000 0.755 64 A HN 0.545 nan 8.150 nan 0.000 0.505 65 G N -2.774 106.024 108.800 -0.002 0.000 3.079 65 G HA2 -0.164 3.752 3.960 -0.073 0.000 0.214 65 G HA3 -0.164 3.752 3.960 -0.073 0.000 0.214 65 G C 0.408 175.309 174.900 0.001 0.000 1.335 65 G CA 0.427 45.527 45.100 0.001 0.000 0.822 65 G HN 1.389 nan 8.290 nan 0.000 0.545 66 T N -1.451 113.106 114.554 0.005 0.000 3.033 66 T HA 0.393 4.699 4.350 -0.073 0.000 0.362 66 T C 0.962 175.676 174.700 0.023 0.000 1.723 66 T CA 0.228 62.333 62.100 0.008 0.000 1.110 66 T CB 1.401 70.278 68.868 0.014 0.000 1.515 66 T HN 1.083 nan 8.240 nan 0.000 0.484 67 V N 2.052 121.980 119.914 0.023 0.000 2.295 67 V HA -0.276 3.800 4.120 -0.073 0.000 0.262 67 V C 2.520 178.712 176.094 0.164 0.000 1.098 67 V CA 2.598 64.937 62.300 0.066 0.000 1.095 67 V CB -0.239 31.643 31.823 0.099 0.000 0.704 67 V HN 0.903 nan 8.190 nan 0.000 0.454 68 E N 0.084 120.359 120.200 0.125 0.000 2.118 68 E HA -0.217 4.089 4.350 -0.073 0.000 0.195 68 E C 1.188 177.853 176.600 0.108 0.000 0.992 68 E CA 1.546 58.016 56.400 0.117 0.000 0.804 68 E CB -0.386 29.354 29.700 0.067 0.000 0.741 68 E HN 1.009 nan 8.360 nan 0.000 0.458 69 D N 0.072 120.520 120.400 0.080 0.000 3.038 69 D HA 0.168 4.764 4.640 -0.073 0.000 0.243 69 D C -0.282 176.063 176.300 0.076 0.000 1.245 69 D CA -0.008 54.030 54.000 0.064 0.000 0.871 69 D CB -0.306 40.517 40.800 0.037 0.000 1.089 69 D HN -0.086 nan 8.370 nan 0.000 0.464 70 L N 0.211 121.519 121.223 0.141 0.000 2.408 70 L HA 0.404 4.700 4.340 -0.073 0.000 0.268 70 L C -1.085 175.941 176.870 0.259 0.000 0.986 70 L CA -0.641 54.294 54.840 0.157 0.000 0.820 70 L CB 2.028 44.142 42.059 0.092 0.000 1.303 70 L HN -0.070 nan 8.230 nan 0.000 0.411 71 E N 3.972 124.279 120.200 0.178 0.000 2.197 71 E HA 0.137 4.443 4.350 -0.073 0.000 0.281 71 E C 0.561 177.313 176.600 0.253 0.000 0.995 71 E CA -0.514 55.992 56.400 0.177 0.000 0.808 71 E CB 1.978 31.730 29.700 0.087 0.000 1.093 71 E HN 0.588 nan 8.360 nan 0.000 0.394 72 L N 3.960 125.351 121.223 0.280 0.000 1.978 72 L HA -0.273 4.023 4.340 -0.073 0.000 0.218 72 L C 2.149 179.109 176.870 0.150 0.000 1.075 72 L CA 2.383 57.392 54.840 0.282 0.000 0.767 72 L CB -0.510 41.611 42.059 0.104 0.000 0.890 72 L HN 0.792 nan 8.230 nan 0.000 0.434 73 E N -1.013 119.238 120.200 0.084 0.000 2.253 73 E HA -0.338 3.968 4.350 -0.073 0.000 0.202 73 E C 1.285 177.906 176.600 0.035 0.000 1.014 73 E CA 2.077 58.504 56.400 0.045 0.000 0.823 73 E CB -0.335 29.383 29.700 0.030 0.000 0.736 73 E HN 0.734 nan 8.360 nan 0.000 0.478 74 D N -1.097 119.328 120.400 0.043 0.000 2.354 74 D HA 0.026 4.622 4.640 -0.073 0.000 0.209 74 D C 1.372 177.668 176.300 -0.007 0.000 1.015 74 D CA 0.183 54.191 54.000 0.014 0.000 0.867 74 D CB 0.780 41.586 40.800 0.010 0.000 0.933 74 D HN 0.065 nan 8.370 nan 0.000 0.520 75 V N -0.200 119.716 119.914 0.004 0.000 3.307 75 V HA 0.315 4.391 4.120 -0.073 0.000 0.244 75 V C 0.143 176.235 176.094 -0.002 0.000 1.196 75 V CA -0.012 62.270 62.300 -0.031 0.000 1.132 75 V CB 0.557 32.317 31.823 -0.105 0.000 0.875 75 V HN 0.049 nan 8.190 nan 0.000 0.468 76 L N 2.200 123.440 121.223 0.028 0.000 2.264 76 L HA 0.486 4.782 4.340 -0.073 0.000 0.289 76 L C -0.365 176.504 176.870 -0.001 0.000 1.044 76 L CA -0.058 54.790 54.840 0.013 0.000 0.807 76 L CB 0.510 42.581 42.059 0.021 0.000 1.192 76 L HN 0.039 nan 8.230 nan 0.000 0.425 77 K N 4.088 124.480 120.400 -0.012 0.000 2.328 77 K HA 0.762 5.038 4.320 -0.073 0.000 0.246 77 K C -1.059 175.525 176.600 -0.026 0.000 0.955 77 K CA -0.787 55.489 56.287 -0.018 0.000 0.817 77 K CB 2.242 34.729 32.500 -0.021 0.000 1.208 77 K HN 0.624 nan 8.250 nan 0.000 0.432 78 A N 0.890 123.691 122.820 -0.032 0.000 2.340 78 A HA 0.824 5.100 4.320 -0.073 0.000 0.331 78 A C -0.073 177.478 177.584 -0.055 0.000 1.140 78 A CA -0.270 51.743 52.037 -0.040 0.000 0.801 78 A CB 1.594 20.570 19.000 -0.040 0.000 1.234 78 A HN 0.777 nan 8.150 nan 0.000 0.469 79 G N -0.697 108.067 108.800 -0.060 0.000 3.214 79 G HA2 0.443 4.359 3.960 -0.073 0.000 0.188 79 G HA3 0.443 4.359 3.960 -0.073 0.000 0.188 79 G C -0.627 174.238 174.900 -0.058 0.000 1.126 79 G CA -0.574 44.473 45.100 -0.089 0.000 0.796 79 G HN 0.936 nan 8.290 nan 0.000 0.631 80 Y N 1.565 121.764 120.300 -0.168 0.000 2.996 80 Y HA 0.209 4.714 4.550 -0.075 0.000 0.347 80 Y C 1.488 177.349 175.900 -0.065 0.000 1.276 80 Y CA 1.612 59.652 58.100 -0.101 0.000 1.601 80 Y CB 0.130 38.549 38.460 -0.070 0.000 1.193 80 Y HN 1.515 nan 8.280 nan 0.000 0.582 81 G N 3.727 112.023 108.800 -0.840 0.000 2.258 81 G HA2 -0.110 3.806 3.960 -0.073 0.000 0.274 81 G HA3 -0.110 3.806 3.960 -0.073 0.000 0.274 81 G C 1.054 175.793 174.900 -0.270 0.000 1.021 81 G CA 0.962 45.661 45.100 -0.668 0.000 0.798 81 G HN 2.264 nan 8.290 nan 0.000 0.507 82 G N -2.888 105.804 108.800 -0.180 0.000 2.162 82 G HA2 -0.086 3.830 3.960 -0.073 0.000 0.260 82 G HA3 -0.086 3.830 3.960 -0.073 0.000 0.260 82 G C 0.565 175.432 174.900 -0.056 0.000 0.976 82 G CA 0.552 45.594 45.100 -0.097 0.000 0.655 82 G HN 1.645 nan 8.290 nan 0.000 0.533 83 V N 1.433 121.322 119.914 -0.042 0.000 2.529 83 V HA 0.230 4.306 4.120 -0.073 0.000 0.292 83 V C 0.959 177.045 176.094 -0.014 0.000 1.028 83 V CA 0.455 62.752 62.300 -0.005 0.000 1.074 83 V CB 0.981 32.819 31.823 0.024 0.000 0.958 83 V HN 0.368 nan 8.190 nan 0.000 0.481 84 K N 4.198 124.591 120.400 -0.013 0.000 2.172 84 K HA 0.569 4.845 4.320 -0.073 0.000 0.276 84 K C -0.870 175.717 176.600 -0.022 0.000 1.013 84 K CA -0.430 55.842 56.287 -0.025 0.000 0.913 84 K CB 1.089 33.566 32.500 -0.037 0.000 1.055 84 K HN 0.642 nan 8.250 nan 0.000 0.461 85 C N 2.264 121.551 119.300 -0.023 0.000 2.498 85 C HA 0.610 5.026 4.460 -0.073 0.000 0.316 85 C C -0.370 174.611 174.990 -0.015 0.000 1.209 85 C CA -0.895 58.112 59.018 -0.018 0.000 1.518 85 C CB 1.033 28.762 27.740 -0.018 0.000 2.147 85 C HN 0.509 nan 8.230 nan 0.000 0.483 86 V N 2.211 122.120 119.914 -0.008 0.000 2.709 86 V HA 0.553 4.629 4.120 -0.073 0.000 0.308 86 V C -0.835 175.267 176.094 0.013 0.000 1.062 86 V CA -0.286 62.014 62.300 0.001 0.000 0.901 86 V CB 2.057 33.887 31.823 0.012 0.000 1.003 86 V HN 0.809 nan 8.190 nan 0.000 0.425 87 E N 1.656 121.857 120.200 0.002 0.000 2.155 87 E HA 0.498 4.804 4.350 -0.073 0.000 0.264 87 E C 0.662 177.264 176.600 0.003 0.000 0.886 87 E CA -0.080 56.325 56.400 0.009 0.000 0.752 87 E CB 1.987 31.686 29.700 -0.002 0.000 1.133 87 E HN 0.589 nan 8.360 nan 0.000 0.414 88 S N 2.539 118.256 115.700 0.028 0.000 2.351 88 S HA 0.120 4.546 4.470 -0.073 0.000 0.220 88 S C 0.601 175.197 174.600 -0.008 0.000 1.035 88 S CA 1.085 59.296 58.200 0.018 0.000 1.031 88 S CB -0.471 62.754 63.200 0.042 0.000 0.928 88 S HN 0.865 nan 8.310 nan 0.000 0.433 89 G N 0.449 109.252 108.800 0.005 0.000 3.444 89 G HA2 0.288 4.204 3.960 -0.073 0.000 0.685 89 G HA3 0.288 4.204 3.960 -0.073 0.000 0.685 89 G C -0.059 174.844 174.900 0.005 0.000 1.145 89 G CA -0.651 44.447 45.100 -0.002 0.000 0.973 89 G HN 0.622 nan 8.290 nan 0.000 0.525 90 G N 2.108 110.920 108.800 0.021 0.000 2.716 90 G HA2 0.596 4.512 3.960 -0.073 0.000 0.251 90 G HA3 0.596 4.512 3.960 -0.073 0.000 0.251 90 G C -1.781 173.122 174.900 0.005 0.000 1.224 90 G CA -0.455 44.664 45.100 0.032 0.000 0.891 90 G HN 0.646 nan 8.290 nan 0.000 0.561 91 P HA 0.171 nan 4.420 nan 0.000 0.275 91 P C -0.219 177.078 177.300 -0.003 0.000 1.227 91 P CA -0.347 62.742 63.100 -0.019 0.000 0.781 91 P CB 0.796 32.476 31.700 -0.034 0.000 0.906 92 E N 4.362 124.556 120.200 -0.009 0.000 2.406 92 E HA 0.056 4.362 4.350 -0.073 0.000 0.258 92 E C -1.960 174.641 176.600 0.001 0.000 1.043 92 E CA -1.741 54.657 56.400 -0.004 0.000 0.929 92 E CB -0.288 29.407 29.700 -0.007 0.000 0.969 92 E HN 0.273 nan 8.360 nan 0.000 0.462 93 P HA -0.076 nan 4.420 nan 0.000 0.259 93 P C 0.475 177.780 177.300 0.009 0.000 1.163 93 P CA 1.561 64.668 63.100 0.012 0.000 0.760 93 P CB 0.506 32.214 31.700 0.013 0.000 0.762 94 G N 1.767 110.574 108.800 0.011 0.000 2.234 94 G HA2 -0.313 3.603 3.960 -0.073 0.000 0.260 94 G HA3 -0.313 3.603 3.960 -0.073 0.000 0.260 94 G C 0.646 175.549 174.900 0.004 0.000 0.987 94 G CA 0.558 45.664 45.100 0.009 0.000 0.625 94 G HN 0.632 nan 8.290 nan 0.000 0.532 95 V N -2.279 117.635 119.914 0.000 0.000 3.165 95 V HA 0.704 4.780 4.120 -0.073 0.000 0.231 95 V C 1.565 177.652 176.094 -0.013 0.000 1.365 95 V CA 1.377 63.674 62.300 -0.005 0.000 1.286 95 V CB -0.296 31.524 31.823 -0.005 0.000 1.081 95 V HN 1.379 nan 8.190 nan 0.000 0.477 96 G N -0.155 108.634 108.800 -0.017 0.000 2.684 96 G HA2 0.388 4.304 3.960 -0.073 0.000 0.255 96 G HA3 0.388 4.304 3.960 -0.073 0.000 0.255 96 G C -0.502 174.368 174.900 -0.050 0.000 1.219 96 G CA 0.441 45.522 45.100 -0.032 0.000 0.901 96 G HN 0.946 nan 8.290 nan 0.000 0.548 97 C N -0.194 119.061 119.300 -0.075 0.000 2.535 97 C HA 0.659 5.075 4.460 -0.073 0.000 0.319 97 C C 1.563 176.444 174.990 -0.182 0.000 1.171 97 C CA 0.162 59.109 59.018 -0.118 0.000 1.394 97 C CB 0.774 28.460 27.740 -0.090 0.000 1.990 97 C HN 1.095 nan 8.230 nan 0.000 0.466 98 A N 4.029 126.648 122.820 -0.335 0.000 1.908 98 A HA 0.050 4.326 4.320 -0.073 0.000 0.218 98 A C 2.143 179.549 177.584 -0.296 0.000 1.181 98 A CA 2.473 54.235 52.037 -0.458 0.000 0.627 98 A CB -1.171 17.119 19.000 -1.183 0.000 0.818 98 A HN 1.604 nan 8.150 nan 0.000 0.445 99 G N -0.770 107.880 108.800 -0.251 0.000 2.440 99 G HA2 -0.266 3.650 3.960 -0.073 0.000 0.218 99 G HA3 -0.266 3.650 3.960 -0.073 0.000 0.218 99 G C 1.801 176.637 174.900 -0.107 0.000 1.154 99 G CA 1.048 46.059 45.100 -0.150 0.000 0.767 99 G HN 0.567 nan 8.290 nan 0.000 0.552 100 R N -0.109 120.333 120.500 -0.096 0.000 2.066 100 R HA -0.008 4.288 4.340 -0.073 0.000 0.232 100 R C 2.978 179.244 176.300 -0.058 0.000 1.131 100 R CA 1.052 57.114 56.100 -0.064 0.000 0.955 100 R CB -0.644 29.623 30.300 -0.054 0.000 0.851 100 R HN 0.360 nan 8.270 nan 0.000 0.432 101 G N 0.319 109.075 108.800 -0.074 0.000 2.446 101 G HA2 -0.238 3.678 3.960 -0.073 0.000 0.217 101 G HA3 -0.238 3.678 3.960 -0.073 0.000 0.217 101 G C 1.433 176.310 174.900 -0.039 0.000 1.168 101 G CA 0.989 46.056 45.100 -0.056 0.000 0.771 101 G HN 0.150 nan 8.290 nan 0.000 0.551 102 V N 1.083 120.964 119.914 -0.055 0.000 2.343 102 V HA -0.128 3.948 4.120 -0.073 0.000 0.247 102 V C 2.769 178.850 176.094 -0.021 0.000 1.051 102 V CA 1.414 63.693 62.300 -0.036 0.000 1.036 102 V CB -0.380 31.397 31.823 -0.076 0.000 0.654 102 V HN 0.386 nan 8.190 nan 0.000 0.451 103 I N -0.006 120.542 120.570 -0.037 0.000 2.226 103 I HA -0.245 3.881 4.170 -0.073 0.000 0.245 103 I C 2.566 178.698 176.117 0.025 0.000 1.100 103 I CA 1.797 63.085 61.300 -0.020 0.000 1.374 103 I CB -0.557 37.423 38.000 -0.033 0.000 1.057 103 I HN 0.325 nan 8.210 nan 0.000 0.413 104 T N 0.708 115.274 114.554 0.020 0.000 2.684 104 T HA -0.188 4.118 4.350 -0.073 0.000 0.267 104 T C 2.008 176.762 174.700 0.089 0.000 1.036 104 T CA 1.611 63.738 62.100 0.045 0.000 1.148 104 T CB -0.272 68.603 68.868 0.011 0.000 0.863 104 T HN 0.493 nan 8.240 nan 0.000 0.436 105 A N 0.847 123.710 122.820 0.071 0.000 1.898 105 A HA 0.033 4.309 4.320 -0.073 0.000 0.216 105 A C 2.289 180.009 177.584 0.226 0.000 1.181 105 A CA 1.077 53.182 52.037 0.114 0.000 0.620 105 A CB -0.703 18.347 19.000 0.083 0.000 0.819 105 A HN 0.511 nan 8.150 nan 0.000 0.442 106 I N 0.048 120.736 120.570 0.195 0.000 2.142 106 I HA -0.316 3.810 4.170 -0.073 0.000 0.240 106 I C 2.289 178.550 176.117 0.241 0.000 1.078 106 I CA 1.783 63.236 61.300 0.256 0.000 1.343 106 I CB -0.667 37.408 38.000 0.125 0.000 1.046 106 I HN 0.446 nan 8.210 nan 0.000 0.405 107 N N 0.401 119.196 118.700 0.157 0.000 2.094 107 N HA -0.255 4.441 4.740 -0.073 0.000 0.191 107 N C 1.891 177.503 175.510 0.170 0.000 1.023 107 N CA 1.399 54.526 53.050 0.128 0.000 0.857 107 N CB -0.250 38.290 38.487 0.088 0.000 1.013 107 N HN 0.245 nan 8.380 nan 0.000 0.426 108 F N 1.991 121.982 119.950 0.068 0.000 2.051 108 F HA -0.106 4.371 4.527 -0.083 0.000 0.296 108 F C 1.898 177.744 175.800 0.076 0.000 1.122 108 F CA 1.252 59.286 58.000 0.057 0.000 1.201 108 F CB -0.475 38.550 39.000 0.041 0.000 0.978 108 F HN -0.073 nan 8.300 nan 0.000 0.472 109 L N 0.299 121.741 121.223 0.365 0.000 2.081 109 L HA -0.239 4.057 4.340 -0.073 0.000 0.212 109 L C 2.413 179.364 176.870 0.135 0.000 1.080 109 L CA 1.837 56.789 54.840 0.188 0.000 0.754 109 L CB -0.925 41.261 42.059 0.212 0.000 0.893 109 L HN 0.288 nan 8.230 nan 0.000 0.433 110 E N 0.116 120.470 120.200 0.258 0.000 2.047 110 E HA -0.240 4.066 4.350 -0.073 0.000 0.191 110 E C 2.092 178.713 176.600 0.035 0.000 0.987 110 E CA 1.186 57.714 56.400 0.213 0.000 0.799 110 E CB -0.090 29.677 29.700 0.112 0.000 0.752 110 E HN 0.456 nan 8.360 nan 0.000 0.449 111 E N 0.629 120.799 120.200 -0.049 0.000 2.209 111 E HA -0.158 4.148 4.350 -0.073 0.000 0.196 111 E C 1.523 178.007 176.600 -0.193 0.000 0.993 111 E CA 0.823 57.152 56.400 -0.118 0.000 0.819 111 E CB 0.177 29.792 29.700 -0.141 0.000 0.745 111 E HN 0.109 nan 8.360 nan 0.000 0.477 112 E N -0.807 119.211 120.200 -0.304 0.000 2.479 112 E HA 0.075 4.381 4.350 -0.073 0.000 0.193 112 E C 0.683 177.197 176.600 -0.144 0.000 1.049 112 E CA 0.564 56.780 56.400 -0.306 0.000 0.870 112 E CB 0.541 29.926 29.700 -0.526 0.000 0.944 112 E HN 0.300 nan 8.360 nan 0.000 0.492 113 G N 1.514 110.271 108.800 -0.072 0.000 2.273 113 G HA2 -0.337 3.579 3.960 -0.073 0.000 0.280 113 G HA3 -0.337 3.579 3.960 -0.073 0.000 0.280 113 G C 0.987 175.873 174.900 -0.023 0.000 1.047 113 G CA 0.525 45.615 45.100 -0.016 0.000 0.869 113 G HN 0.408 nan 8.290 nan 0.000 0.502 114 A N -1.420 121.369 122.820 -0.053 0.000 2.072 114 A HA 0.398 4.674 4.320 -0.073 0.000 0.216 114 A C 1.779 179.235 177.584 -0.214 0.000 1.156 114 A CA 1.824 53.767 52.037 -0.156 0.000 0.701 114 A CB -0.118 18.738 19.000 -0.240 0.000 0.816 114 A HN 0.658 nan 8.150 nan 0.000 0.458 115 Y N -0.825 119.473 120.300 -0.003 0.000 2.301 115 Y HA 0.039 4.540 4.550 -0.081 0.000 0.295 115 Y C 2.258 178.149 175.900 -0.014 0.000 1.119 115 Y CA 0.969 59.066 58.100 -0.005 0.000 1.162 115 Y CB 0.160 38.621 38.460 0.002 0.000 1.046 115 Y HN 0.147 nan 8.280 nan 0.000 0.538 116 E N 1.048 121.333 120.200 0.141 0.000 2.515 116 E HA -0.125 4.181 4.350 -0.073 0.000 0.201 116 E C -0.058 176.562 176.600 0.033 0.000 1.071 116 E CA 0.242 56.683 56.400 0.068 0.000 0.880 116 E CB -0.520 29.206 29.700 0.043 0.000 0.828 116 E HN 0.427 nan 8.360 nan 0.000 0.540 117 D N 1.184 121.597 120.400 0.022 0.000 2.382 117 D HA -0.108 4.488 4.640 -0.073 0.000 0.240 117 D C -0.118 176.187 176.300 0.008 0.000 1.146 117 D CA -0.058 53.943 54.000 0.002 0.000 0.897 117 D CB 0.629 41.420 40.800 -0.016 0.000 1.197 117 D HN -0.113 nan 8.370 nan 0.000 0.432 118 D N 2.818 123.221 120.400 0.004 0.000 2.433 118 D HA 0.029 4.625 4.640 -0.073 0.000 0.274 118 D C -0.829 175.479 176.300 0.014 0.000 1.344 118 D CA 0.176 54.181 54.000 0.007 0.000 0.989 118 D CB -0.209 40.594 40.800 0.005 0.000 1.116 118 D HN 0.151 nan 8.370 nan 0.000 0.533 119 L N 4.359 125.593 121.223 0.019 0.000 2.438 119 L HA 0.252 4.548 4.340 -0.073 0.000 0.270 119 L C 0.516 177.401 176.870 0.025 0.000 0.972 119 L CA -0.470 54.392 54.840 0.035 0.000 0.831 119 L CB 2.065 44.144 42.059 0.033 0.000 1.273 119 L HN 0.130 nan 8.230 nan 0.000 0.405 120 D N 3.695 124.137 120.400 0.071 0.000 2.271 120 D HA 0.117 4.713 4.640 -0.073 0.000 0.206 120 D C -0.423 175.737 176.300 -0.234 0.000 0.967 120 D CA 1.306 55.292 54.000 -0.023 0.000 0.867 120 D CB 0.443 41.334 40.800 0.150 0.000 0.960 120 D HN 0.215 nan 8.370 nan 0.000 0.509 121 F N -0.451 119.501 119.950 0.002 0.000 2.619 121 F HA 0.364 4.845 4.527 -0.076 0.000 0.308 121 F C -0.539 175.198 175.800 -0.106 0.000 1.097 121 F CA -1.140 56.815 58.000 -0.076 0.000 0.953 121 F CB 2.345 41.340 39.000 -0.009 0.000 1.287 121 F HN -0.416 nan 8.300 nan 0.000 0.446 122 V N 3.224 123.099 119.914 -0.065 0.000 2.638 122 V HA 0.655 4.731 4.120 -0.073 0.000 0.306 122 V C -1.828 174.021 176.094 -0.409 0.000 1.052 122 V CA -0.675 61.539 62.300 -0.144 0.000 0.885 122 V CB 1.705 33.480 31.823 -0.081 0.000 0.999 122 V HN 0.575 nan 8.190 nan 0.000 0.424 123 F N 6.535 126.400 119.950 -0.142 0.000 2.460 123 F HA 0.586 5.068 4.527 -0.075 0.000 0.341 123 F C -0.692 174.987 175.800 -0.200 0.000 1.130 123 F CA -0.538 57.409 58.000 -0.089 0.000 0.962 123 F CB 1.678 40.672 39.000 -0.011 0.000 1.171 123 F HN 0.441 nan 8.300 nan 0.000 0.436 124 Y N 1.690 122.116 120.300 0.210 0.000 2.350 124 Y HA 0.237 4.764 4.550 -0.038 0.000 0.340 124 Y C 0.174 176.122 175.900 0.081 0.000 1.006 124 Y CA -0.909 57.262 58.100 0.119 0.000 1.166 124 Y CB 0.627 39.128 38.460 0.068 0.000 1.168 124 Y HN 0.400 nan 8.280 nan 0.000 0.502 125 D N 3.606 124.108 120.400 0.170 0.000 2.411 125 D HA 0.366 4.962 4.640 -0.073 0.000 0.225 125 D C -1.167 175.128 176.300 -0.009 0.000 1.156 125 D CA -0.039 54.002 54.000 0.069 0.000 0.874 125 D CB 0.485 41.312 40.800 0.045 0.000 1.034 125 D HN 0.216 nan 8.370 nan 0.000 0.502 126 V N 3.972 123.783 119.914 -0.171 0.000 2.513 126 V HA 0.320 4.396 4.120 -0.073 0.000 0.299 126 V C 0.060 175.972 176.094 -0.304 0.000 1.035 126 V CA -1.201 60.905 62.300 -0.325 0.000 0.889 126 V CB 1.659 32.936 31.823 -0.911 0.000 0.988 126 V HN 0.413 nan 8.190 nan 0.000 0.440 127 L N 4.024 125.118 121.223 -0.215 0.000 2.418 127 L HA 0.644 4.940 4.340 -0.073 0.000 0.274 127 L C 0.748 177.439 176.870 -0.298 0.000 1.135 127 L CA 0.717 55.365 54.840 -0.320 0.000 0.870 127 L CB 0.628 42.353 42.059 -0.558 0.000 1.154 127 L HN 0.798 nan 8.230 nan 0.000 0.462 128 G N 3.640 112.394 108.800 -0.077 0.000 4.519 128 G HA2 0.287 4.203 3.960 -0.073 0.000 0.336 128 G HA3 0.287 4.203 3.960 -0.073 0.000 0.336 128 G C -0.268 174.625 174.900 -0.011 0.000 1.491 128 G CA -0.250 44.926 45.100 0.127 0.000 1.008 128 G HN 0.664 nan 8.290 nan 0.000 0.515 129 D N 0.805 121.138 120.400 -0.112 0.000 2.949 129 D HA 0.033 4.629 4.640 -0.073 0.000 0.247 129 D C 1.160 177.426 176.300 -0.057 0.000 1.552 129 D CA 0.270 54.223 54.000 -0.079 0.000 1.231 129 D CB 0.455 41.189 40.800 -0.109 0.000 0.990 129 D HN 0.257 nan 8.370 nan 0.000 0.270 130 V N 2.673 122.561 119.914 -0.042 0.000 2.408 130 V HA 0.383 4.459 4.120 -0.073 0.000 0.267 130 V C -0.250 175.883 176.094 0.065 0.000 1.047 130 V CA -0.449 61.864 62.300 0.021 0.000 0.937 130 V CB 1.185 33.052 31.823 0.074 0.000 0.999 130 V HN 0.078 nan 8.190 nan 0.000 0.472 131 V N 8.262 128.199 119.914 0.039 0.000 2.056 131 V HA 0.131 4.207 4.120 -0.073 0.000 0.267 131 V C 0.944 177.109 176.094 0.118 0.000 1.535 131 V CA -0.072 62.281 62.300 0.088 0.000 1.475 131 V CB -1.195 30.628 31.823 0.000 0.000 1.441 131 V HN 1.103 nan 8.190 nan 0.000 0.500 132 C N 0.889 120.299 119.300 0.184 0.000 2.563 132 C HA 0.624 5.040 4.460 -0.073 0.000 0.358 132 C C 2.267 177.339 174.990 0.136 0.000 1.336 132 C CA 0.144 59.248 59.018 0.144 0.000 2.454 132 C CB 0.387 28.220 27.740 0.154 0.000 2.448 132 C HN 0.675 nan 8.230 nan 0.000 0.670 133 G N 0.729 109.585 108.800 0.093 0.000 2.469 133 G HA2 0.019 3.935 3.960 -0.073 0.000 0.220 133 G HA3 0.019 3.935 3.960 -0.073 0.000 0.220 133 G C 1.494 176.424 174.900 0.050 0.000 1.136 133 G CA 1.172 46.327 45.100 0.092 0.000 0.759 133 G HN 1.276 nan 8.290 nan 0.000 0.562 134 G N 0.360 109.157 108.800 -0.005 0.000 2.433 134 G HA2 -0.136 3.780 3.960 -0.073 0.000 0.216 134 G HA3 -0.136 3.780 3.960 -0.073 0.000 0.216 134 G C 1.486 176.289 174.900 -0.162 0.000 1.186 134 G CA 0.663 45.681 45.100 -0.136 0.000 0.779 134 G HN 0.347 nan 8.290 nan 0.000 0.543 135 F N 1.381 121.369 119.950 0.065 0.000 2.661 135 F HA 0.310 4.822 4.527 -0.025 0.000 0.298 135 F C 2.630 178.536 175.800 0.177 0.000 1.137 135 F CA 0.407 58.469 58.000 0.103 0.000 1.454 135 F CB 0.217 39.291 39.000 0.122 0.000 1.103 135 F HN 0.235 nan 8.300 nan 0.000 0.577 136 A N -1.017 121.954 122.820 0.250 0.000 2.275 136 A HA 0.036 4.312 4.320 -0.073 0.000 0.212 136 A C 1.977 179.586 177.584 0.042 0.000 1.201 136 A CA 0.158 52.303 52.037 0.179 0.000 0.843 136 A CB -0.516 18.580 19.000 0.160 0.000 0.873 136 A HN 0.219 nan 8.150 nan 0.000 0.492 137 M N 0.975 120.576 119.600 0.002 0.000 2.108 137 M HA -0.098 4.338 4.480 -0.073 0.000 0.257 137 M C -1.150 175.062 176.300 -0.147 0.000 1.071 137 M CA 1.727 56.968 55.300 -0.098 0.000 1.093 137 M CB -1.196 31.346 32.600 -0.096 0.000 1.345 137 M HN 0.124 nan 8.290 nan 0.000 0.403 138 P HA -0.085 nan 4.420 nan 0.000 0.222 138 P C 1.399 178.611 177.300 -0.147 0.000 1.147 138 P CA 1.255 64.244 63.100 -0.184 0.000 0.790 138 P CB -0.150 31.442 31.700 -0.181 0.000 0.780 139 I N -1.141 119.356 120.570 -0.121 0.000 2.270 139 I HA -0.106 4.020 4.170 -0.073 0.000 0.239 139 I C 2.628 178.460 176.117 -0.475 0.000 1.080 139 I CA 0.745 61.925 61.300 -0.200 0.000 1.383 139 I CB -0.505 37.413 38.000 -0.137 0.000 1.097 139 I HN -0.180 nan 8.210 nan 0.000 0.420 140 R N 1.413 121.427 120.500 -0.810 0.000 2.133 140 R HA -0.199 4.097 4.340 -0.073 0.000 0.247 140 R C 1.365 177.343 176.300 -0.536 0.000 1.151 140 R CA 1.610 56.969 56.100 -1.235 0.000 0.971 140 R CB -0.032 29.767 30.300 -0.834 0.000 0.866 140 R HN 0.366 nan 8.270 nan 0.000 0.447 141 E N 0.053 120.053 120.200 -0.334 0.000 2.437 141 E HA -0.046 4.260 4.350 -0.073 0.000 0.189 141 E C -0.197 176.300 176.600 -0.170 0.000 1.054 141 E CA -0.125 56.151 56.400 -0.207 0.000 0.874 141 E CB -0.190 29.407 29.700 -0.170 0.000 1.011 141 E HN 0.429 nan 8.360 nan 0.000 0.474 142 N N 1.544 120.136 118.700 -0.180 0.000 2.708 142 N HA -0.202 4.494 4.740 -0.073 0.000 0.249 142 N C 0.751 176.201 175.510 -0.100 0.000 1.097 142 N CA 0.149 53.128 53.050 -0.118 0.000 0.710 142 N CB -0.105 38.329 38.487 -0.088 0.000 1.032 142 N HN 0.022 nan 8.380 nan 0.000 0.551 143 K N -0.461 119.862 120.400 -0.128 0.000 2.314 143 K HA 0.133 4.409 4.320 -0.073 0.000 0.198 143 K C 0.616 177.238 176.600 0.037 0.000 1.045 143 K CA 0.808 57.033 56.287 -0.104 0.000 0.988 143 K CB 0.465 32.810 32.500 -0.259 0.000 0.783 143 K HN 0.375 nan 8.250 nan 0.000 0.484 144 A N 2.450 125.278 122.820 0.013 0.000 2.431 144 A HA 0.236 4.512 4.320 -0.073 0.000 0.318 144 A C 0.888 178.507 177.584 0.058 0.000 1.330 144 A CA -0.622 51.496 52.037 0.135 0.000 0.804 144 A CB 0.644 19.767 19.000 0.205 0.000 1.135 144 A HN -0.030 nan 8.150 nan 0.000 0.483 145 Q N 1.281 121.102 119.800 0.035 0.000 2.046 145 Q HA -0.098 4.198 4.340 -0.073 0.000 0.200 145 Q C -0.308 175.678 176.000 -0.023 0.000 0.975 145 Q CA 1.320 57.120 55.803 -0.004 0.000 0.836 145 Q CB -0.100 28.629 28.738 -0.015 0.000 0.896 145 Q HN 0.858 nan 8.270 nan 0.000 0.428 146 E N 0.883 121.068 120.200 -0.024 0.000 2.114 146 E HA 0.469 4.775 4.350 -0.073 0.000 0.266 146 E C -0.700 175.780 176.600 -0.201 0.000 0.896 146 E CA -0.231 56.091 56.400 -0.129 0.000 0.750 146 E CB 1.587 31.239 29.700 -0.080 0.000 1.121 146 E HN 0.105 nan 8.360 nan 0.000 0.413 147 I N 3.040 123.457 120.570 -0.255 0.000 2.385 147 I HA 0.274 4.400 4.170 -0.073 0.000 0.294 147 I C -0.843 175.029 176.117 -0.409 0.000 0.988 147 I CA -0.797 60.415 61.300 -0.146 0.000 1.265 147 I CB 0.671 38.655 38.000 -0.028 0.000 1.388 147 I HN 0.441 nan 8.210 nan 0.000 0.480 148 Y N 5.890 126.314 120.300 0.207 0.000 2.331 148 Y HA 0.511 5.017 4.550 -0.073 0.000 0.334 148 Y C -0.115 175.890 175.900 0.175 0.000 0.960 148 Y CA -0.654 57.550 58.100 0.174 0.000 1.130 148 Y CB 1.422 39.993 38.460 0.185 0.000 1.164 148 Y HN 0.304 nan 8.280 nan 0.000 0.458 149 I N 4.197 124.916 120.570 0.248 0.000 2.315 149 I HA 0.297 4.423 4.170 -0.073 0.000 0.291 149 I C -0.530 175.683 176.117 0.160 0.000 1.006 149 I CA -0.862 60.551 61.300 0.189 0.000 1.265 149 I CB 1.048 39.115 38.000 0.113 0.000 1.387 149 I HN 0.275 nan 8.210 nan 0.000 0.475 150 V N 6.582 126.580 119.914 0.140 0.000 2.465 150 V HA 0.345 4.421 4.120 -0.073 0.000 0.279 150 V C 0.189 176.326 176.094 0.071 0.000 1.045 150 V CA -0.144 62.213 62.300 0.095 0.000 0.938 150 V CB 1.034 32.900 31.823 0.071 0.000 0.986 150 V HN 1.040 nan 8.190 nan 0.000 0.467 151 C N 2.737 122.070 119.300 0.055 0.000 3.335 151 C HA 1.014 5.430 4.460 -0.073 0.000 0.356 151 C C -0.176 174.831 174.990 0.029 0.000 1.570 151 C CA -0.360 58.685 59.018 0.044 0.000 1.271 151 C CB 1.410 29.180 27.740 0.050 0.000 1.873 151 C HN 0.923 nan 8.230 nan 0.000 0.439 152 S N -1.050 114.668 115.700 0.029 0.000 2.671 152 S HA 0.702 5.128 4.470 -0.073 0.000 0.277 152 S C -0.157 174.464 174.600 0.035 0.000 1.165 152 S CA 0.223 58.438 58.200 0.025 0.000 0.822 152 S CB 0.859 64.065 63.200 0.009 0.000 1.150 152 S HN 2.335 nan 8.310 nan 0.000 0.479 153 G N 0.616 109.442 108.800 0.043 0.000 3.102 153 G HA2 0.441 4.356 3.960 -0.073 0.000 0.264 153 G HA3 0.441 4.356 3.960 -0.073 0.000 0.264 153 G C -0.104 174.818 174.900 0.036 0.000 0.788 153 G CA -0.010 45.111 45.100 0.035 0.000 2.029 153 G HN 0.696 nan 8.290 nan 0.000 0.608 154 E N 1.976 122.197 120.200 0.036 0.000 2.392 154 E HA 0.221 4.527 4.350 -0.073 0.000 0.279 154 E C 0.816 177.442 176.600 0.044 0.000 0.964 154 E CA -0.859 55.562 56.400 0.036 0.000 0.777 154 E CB 1.506 31.225 29.700 0.031 0.000 1.249 154 E HN 0.047 nan 8.360 nan 0.000 0.449 155 M N 3.235 122.857 119.600 0.037 0.000 2.539 155 M HA -0.226 4.210 4.480 -0.073 0.000 0.265 155 M C 1.685 178.030 176.300 0.075 0.000 1.064 155 M CA 2.305 57.627 55.300 0.037 0.000 1.077 155 M CB -0.466 32.132 32.600 -0.004 0.000 1.246 155 M HN 0.707 nan 8.290 nan 0.000 0.470 156 M N -0.093 119.545 119.600 0.063 0.000 2.108 156 M HA -0.204 4.232 4.480 -0.073 0.000 0.257 156 M C 2.311 178.700 176.300 0.149 0.000 1.071 156 M CA 2.224 57.597 55.300 0.121 0.000 1.093 156 M CB -2.207 30.439 32.600 0.076 0.000 1.345 156 M HN 0.594 nan 8.290 nan 0.000 0.403 157 A N -0.544 122.331 122.820 0.092 0.000 1.969 157 A HA -0.089 4.187 4.320 -0.073 0.000 0.218 157 A C 2.218 179.850 177.584 0.080 0.000 1.169 157 A CA 1.348 53.429 52.037 0.074 0.000 0.635 157 A CB -0.473 18.556 19.000 0.049 0.000 0.810 157 A HN 0.505 nan 8.150 nan 0.000 0.445 158 M N -2.525 117.130 119.600 0.093 0.000 2.236 158 M HA -0.020 4.415 4.480 -0.073 0.000 0.266 158 M C 2.150 178.525 176.300 0.124 0.000 1.070 158 M CA 1.363 56.715 55.300 0.086 0.000 1.137 158 M CB -0.349 32.295 32.600 0.074 0.000 1.378 158 M HN 0.622 nan 8.290 nan 0.000 0.426 159 Y N 0.973 121.280 120.300 0.012 0.000 2.181 159 Y HA -0.233 4.275 4.550 -0.070 0.000 0.288 159 Y C 2.385 178.292 175.900 0.011 0.000 1.146 159 Y CA 1.488 59.594 58.100 0.011 0.000 1.164 159 Y CB -0.031 38.436 38.460 0.011 0.000 0.982 159 Y HN 0.177 nan 8.280 nan 0.000 0.515 160 A N 0.602 123.432 122.820 0.016 0.000 1.902 160 A HA -0.154 4.122 4.320 -0.073 0.000 0.217 160 A C 2.358 179.899 177.584 -0.071 0.000 1.181 160 A CA 1.692 53.684 52.037 -0.076 0.000 0.623 160 A CB -1.436 17.570 19.000 0.009 0.000 0.818 160 A HN 0.619 nan 8.150 nan 0.000 0.443 161 A N 0.029 122.840 122.820 -0.015 0.000 1.902 161 A HA -0.236 4.040 4.320 -0.073 0.000 0.217 161 A C 2.055 179.612 177.584 -0.046 0.000 1.181 161 A CA 1.758 53.789 52.037 -0.010 0.000 0.623 161 A CB -0.806 18.207 19.000 0.021 0.000 0.818 161 A HN 0.706 nan 8.150 nan 0.000 0.443 162 N N -0.354 118.311 118.700 -0.058 0.000 2.084 162 N HA -0.171 4.525 4.740 -0.073 0.000 0.190 162 N C 1.638 177.071 175.510 -0.129 0.000 1.030 162 N CA 1.557 54.564 53.050 -0.072 0.000 0.849 162 N CB -0.246 38.216 38.487 -0.042 0.000 1.012 162 N HN 0.681 nan 8.380 nan 0.000 0.423 163 N N 0.367 118.933 118.700 -0.223 0.000 2.166 163 N HA -0.083 4.613 4.740 -0.073 0.000 0.186 163 N C 1.839 177.259 175.510 -0.151 0.000 1.019 163 N CA 0.745 53.661 53.050 -0.223 0.000 0.856 163 N CB 0.061 38.356 38.487 -0.320 0.000 0.993 163 N HN 0.274 nan 8.380 nan 0.000 0.426 164 I N 0.395 120.876 120.570 -0.148 0.000 2.252 164 I HA -0.218 3.908 4.170 -0.073 0.000 0.245 164 I C 2.082 178.099 176.117 -0.166 0.000 1.102 164 I CA 0.837 62.021 61.300 -0.194 0.000 1.385 164 I CB -0.228 37.653 38.000 -0.199 0.000 1.064 164 I HN 0.076 nan 8.210 nan 0.000 0.414 165 S N 0.714 116.345 115.700 -0.115 0.000 2.383 165 S HA -0.200 4.226 4.470 -0.073 0.000 0.229 165 S C 1.940 176.497 174.600 -0.073 0.000 1.030 165 S CA 1.382 59.532 58.200 -0.083 0.000 1.002 165 S CB -0.200 62.967 63.200 -0.054 0.000 0.829 165 S HN 0.393 nan 8.310 nan 0.000 0.467 166 K N 0.700 121.054 120.400 -0.077 0.000 2.057 166 K HA -0.020 4.256 4.320 -0.073 0.000 0.206 166 K C 2.452 179.016 176.600 -0.059 0.000 1.050 166 K CA 1.043 57.290 56.287 -0.065 0.000 0.935 166 K CB -0.574 31.885 32.500 -0.068 0.000 0.715 166 K HN 0.407 nan 8.250 nan 0.000 0.439 167 G N 1.715 110.479 108.800 -0.059 0.000 2.476 167 G HA2 -0.256 3.660 3.960 -0.073 0.000 0.218 167 G HA3 -0.256 3.660 3.960 -0.073 0.000 0.218 167 G C 1.504 176.433 174.900 0.047 0.000 1.164 167 G CA 0.866 45.963 45.100 -0.004 0.000 0.768 167 G HN 0.154 nan 8.290 nan 0.000 0.560 168 I N 0.184 120.740 120.570 -0.023 0.000 2.315 168 I HA -0.132 3.994 4.170 -0.073 0.000 0.248 168 I C 2.751 178.875 176.117 0.012 0.000 1.117 168 I CA 0.343 61.642 61.300 -0.002 0.000 1.404 168 I CB -0.193 37.772 38.000 -0.058 0.000 1.071 168 I HN 0.034 nan 8.210 nan 0.000 0.419 169 V N 1.014 120.914 119.914 -0.023 0.000 2.343 169 V HA -0.315 3.761 4.120 -0.073 0.000 0.247 169 V C 2.514 178.572 176.094 -0.061 0.000 1.051 169 V CA 1.909 64.188 62.300 -0.035 0.000 1.036 169 V CB -0.598 31.198 31.823 -0.045 0.000 0.654 169 V HN 0.399 nan 8.190 nan 0.000 0.451 170 K N -0.925 119.410 120.400 -0.108 0.000 2.211 170 K HA -0.187 4.089 4.320 -0.073 0.000 0.204 170 K C 1.291 177.654 176.600 -0.395 0.000 1.047 170 K CA 1.714 57.840 56.287 -0.269 0.000 0.935 170 K CB -0.099 32.178 32.500 -0.371 0.000 0.728 170 K HN 0.588 nan 8.250 nan 0.000 0.452 171 Y N -0.769 119.509 120.300 -0.036 0.000 2.658 171 Y HA 0.311 4.828 4.550 -0.056 0.000 0.276 171 Y C 1.372 177.254 175.900 -0.031 0.000 1.167 171 Y CA -0.130 57.951 58.100 -0.032 0.000 1.230 171 Y CB 0.301 38.740 38.460 -0.035 0.000 1.144 171 Y HN 0.072 nan 8.280 nan 0.000 0.529 172 A N 0.619 123.472 122.820 0.054 0.000 1.883 172 A HA -0.258 4.018 4.320 -0.073 0.000 0.217 172 A C 1.828 179.428 177.584 0.026 0.000 1.186 172 A CA 2.143 54.198 52.037 0.029 0.000 0.624 172 A CB -0.490 18.510 19.000 -0.000 0.000 0.822 172 A HN 0.422 nan 8.150 nan 0.000 0.444 173 N N -0.601 118.108 118.700 0.015 0.000 2.571 173 N HA -0.026 4.670 4.740 -0.073 0.000 0.189 173 N C 1.373 176.899 175.510 0.026 0.000 1.154 173 N CA 1.116 54.173 53.050 0.011 0.000 0.907 173 N CB 0.140 38.624 38.487 -0.005 0.000 0.977 173 N HN 0.578 nan 8.380 nan 0.000 0.449 174 S N -2.212 113.519 115.700 0.052 0.000 2.727 174 S HA 0.365 4.791 4.470 -0.073 0.000 0.249 174 S C 0.947 175.568 174.600 0.035 0.000 1.079 174 S CA 0.272 58.504 58.200 0.053 0.000 0.912 174 S CB 0.223 63.480 63.200 0.095 0.000 0.861 174 S HN 0.226 nan 8.310 nan 0.000 0.484 175 G N 0.314 109.135 108.800 0.036 0.000 3.234 175 G HA2 0.535 4.451 3.960 -0.073 0.000 0.159 175 G HA3 0.535 4.451 3.960 -0.073 0.000 0.159 175 G C -0.348 174.553 174.900 0.001 0.000 1.175 175 G CA 0.092 45.196 45.100 0.007 0.000 0.900 175 G HN 0.260 nan 8.290 nan 0.000 0.621 176 S N -0.324 115.370 115.700 -0.010 0.000 2.855 176 S HA 0.280 4.706 4.470 -0.073 0.000 0.249 176 S C -0.102 174.488 174.600 -0.016 0.000 1.033 176 S CA -0.277 57.916 58.200 -0.012 0.000 1.038 176 S CB 0.667 63.857 63.200 -0.018 0.000 0.960 176 S HN 0.354 nan 8.310 nan 0.000 0.548 177 V N 3.848 123.753 119.914 -0.014 0.000 2.479 177 V HA 0.363 4.439 4.120 -0.073 0.000 0.281 177 V C 0.419 176.499 176.094 -0.024 0.000 1.031 177 V CA 0.094 62.381 62.300 -0.021 0.000 1.038 177 V CB 0.059 31.869 31.823 -0.022 0.000 0.981 177 V HN 0.289 nan 8.190 nan 0.000 0.478 178 R N 3.385 123.859 120.500 -0.042 0.000 2.867 178 R HA 0.578 4.874 4.340 -0.073 0.000 0.268 178 R C -1.150 175.094 176.300 -0.095 0.000 1.014 178 R CA -1.203 54.866 56.100 -0.052 0.000 0.946 178 R CB 2.222 32.498 30.300 -0.040 0.000 1.208 178 R HN 0.514 nan 8.270 nan 0.000 0.477 179 L N 1.080 122.252 121.223 -0.086 0.000 2.265 179 L HA 0.406 4.702 4.340 -0.073 0.000 0.288 179 L C 0.969 177.763 176.870 -0.126 0.000 1.058 179 L CA 0.487 55.260 54.840 -0.112 0.000 0.809 179 L CB 1.237 43.259 42.059 -0.061 0.000 1.179 179 L HN 0.875 nan 8.230 nan 0.000 0.429 180 G N 2.814 111.442 108.800 -0.288 0.000 2.744 180 G HA2 0.498 4.414 3.960 -0.073 0.000 0.211 180 G HA3 0.498 4.414 3.960 -0.073 0.000 0.211 180 G C 0.475 175.459 174.900 0.139 0.000 1.146 180 G CA 0.526 45.500 45.100 -0.210 0.000 0.787 180 G HN 1.140 nan 8.290 nan 0.000 0.534 181 G N -1.088 107.793 108.800 0.136 0.000 2.352 181 G HA2 0.309 4.225 3.960 -0.073 0.000 0.302 181 G HA3 0.309 4.225 3.960 -0.073 0.000 0.302 181 G C -1.530 173.519 174.900 0.248 0.000 1.370 181 G CA -1.056 44.191 45.100 0.245 0.000 0.918 181 G HN 0.293 nan 8.290 nan 0.000 0.610 182 L N -0.026 121.311 121.223 0.190 0.000 2.334 182 L HA 0.702 4.998 4.340 -0.073 0.000 0.273 182 L C -0.152 176.815 176.870 0.161 0.000 1.013 182 L CA -1.005 53.929 54.840 0.157 0.000 0.816 182 L CB 1.962 44.080 42.059 0.099 0.000 1.278 182 L HN 0.413 nan 8.230 nan 0.000 0.431 183 I N 1.843 122.499 120.570 0.143 0.000 2.382 183 I HA 0.202 4.328 4.170 -0.073 0.000 0.286 183 I C -0.405 175.757 176.117 0.074 0.000 1.002 183 I CA -0.392 60.978 61.300 0.116 0.000 1.135 183 I CB 2.060 40.123 38.000 0.105 0.000 1.288 183 I HN 0.578 nan 8.210 nan 0.000 0.448 184 C N 6.832 126.169 119.300 0.061 0.000 2.281 184 C HA 0.261 4.677 4.460 -0.073 0.000 0.336 184 C C 0.532 175.437 174.990 -0.142 0.000 1.217 184 C CA -0.451 58.577 59.018 0.017 0.000 1.730 184 C CB -1.079 26.749 27.740 0.147 0.000 2.338 184 C HN 0.738 nan 8.230 nan 0.000 0.521 185 N N 4.371 123.004 118.700 -0.112 0.000 2.482 185 N HA 0.053 4.749 4.740 -0.073 0.000 0.242 185 N C -0.004 175.371 175.510 -0.225 0.000 1.100 185 N CA -0.124 52.825 53.050 -0.168 0.000 0.946 185 N CB 0.620 39.062 38.487 -0.075 0.000 1.227 185 N HN 0.783 nan 8.380 nan 0.000 0.508 186 S N 1.905 117.317 115.700 -0.479 0.000 2.573 186 S HA -0.059 4.367 4.470 -0.073 0.000 0.297 186 S C 0.886 175.405 174.600 -0.136 0.000 1.280 186 S CA 0.396 58.356 58.200 -0.399 0.000 1.061 186 S CB 0.332 63.110 63.200 -0.703 0.000 0.812 186 S HN 0.547 nan 8.310 nan 0.000 0.500 187 R N 2.670 123.156 120.500 -0.023 0.000 2.662 187 R HA 0.275 4.571 4.340 -0.073 0.000 0.396 187 R C -0.165 176.151 176.300 0.027 0.000 1.096 187 R CA -0.469 55.630 56.100 -0.003 0.000 1.081 187 R CB -0.110 30.195 30.300 0.010 0.000 1.382 187 R HN 0.683 nan 8.270 nan 0.000 0.580 188 N N 1.388 120.119 118.700 0.051 0.000 2.714 188 N HA -0.129 4.567 4.740 -0.073 0.000 0.253 188 N C -1.146 174.403 175.510 0.064 0.000 1.024 188 N CA 1.384 54.473 53.050 0.064 0.000 0.726 188 N CB -0.838 37.670 38.487 0.035 0.000 0.908 188 N HN 0.230 nan 8.380 nan 0.000 0.542 189 T N 0.458 115.064 114.554 0.086 0.000 2.841 189 T HA 0.205 4.511 4.350 -0.073 0.000 0.283 189 T C -0.214 174.529 174.700 0.073 0.000 1.000 189 T CA -0.704 61.438 62.100 0.070 0.000 0.977 189 T CB 1.785 70.692 68.868 0.066 0.000 0.979 189 T HN -0.027 nan 8.240 nan 0.000 0.446 190 D N 2.612 123.045 120.400 0.055 0.000 2.450 190 D HA 0.121 4.717 4.640 -0.073 0.000 0.247 190 D C 0.903 177.238 176.300 0.058 0.000 1.162 190 D CA 0.395 54.423 54.000 0.046 0.000 0.879 190 D CB 0.672 41.496 40.800 0.039 0.000 1.163 190 D HN 0.608 nan 8.370 nan 0.000 0.472 191 R N 1.485 122.008 120.500 0.038 0.000 3.785 191 R HA -0.238 4.058 4.340 -0.073 0.000 0.476 191 R C 1.328 177.629 176.300 0.001 0.000 0.905 191 R CA 1.165 57.298 56.100 0.055 0.000 1.412 191 R CB -1.252 29.153 30.300 0.176 0.000 2.077 191 R HN 0.525 nan 8.270 nan 0.000 0.504 192 E N 1.066 121.278 120.200 0.019 0.000 2.169 192 E HA -0.301 4.005 4.350 -0.073 0.000 0.202 192 E C 1.556 178.144 176.600 -0.021 0.000 1.016 192 E CA 1.901 58.326 56.400 0.041 0.000 0.817 192 E CB -0.110 29.694 29.700 0.174 0.000 0.736 192 E HN 0.366 nan 8.360 nan 0.000 0.462 193 D N 0.390 120.691 120.400 -0.165 0.000 2.156 193 D HA -0.234 4.362 4.640 -0.073 0.000 0.190 193 D C 1.629 177.803 176.300 -0.211 0.000 0.998 193 D CA 1.881 55.667 54.000 -0.357 0.000 0.842 193 D CB 0.003 40.514 40.800 -0.481 0.000 0.974 193 D HN 0.300 nan 8.370 nan 0.000 0.447 194 E N 0.592 120.680 120.200 -0.186 0.000 2.051 194 E HA -0.151 4.155 4.350 -0.073 0.000 0.192 194 E C 2.383 178.637 176.600 -0.577 0.000 0.991 194 E CA 0.316 56.587 56.400 -0.215 0.000 0.799 194 E CB -0.205 29.528 29.700 0.054 0.000 0.748 194 E HN 0.316 nan 8.360 nan 0.000 0.449 195 L N 1.020 121.792 121.223 -0.751 0.000 1.978 195 L HA -0.244 4.052 4.340 -0.073 0.000 0.218 195 L C 2.260 178.864 176.870 -0.444 0.000 1.075 195 L CA 1.343 55.653 54.840 -0.883 0.000 0.767 195 L CB -0.232 41.588 42.059 -0.398 0.000 0.890 195 L HN 0.229 nan 8.230 nan 0.000 0.434 196 I N -0.078 120.359 120.570 -0.222 0.000 2.493 196 I HA -0.278 3.848 4.170 -0.073 0.000 0.254 196 I C 2.511 178.573 176.117 -0.093 0.000 1.160 196 I CA 1.389 62.630 61.300 -0.100 0.000 1.445 196 I CB -0.879 37.121 38.000 -0.001 0.000 1.086 196 I HN 0.342 nan 8.210 nan 0.000 0.433 197 I N 0.638 121.130 120.570 -0.129 0.000 2.546 197 I HA -0.186 3.940 4.170 -0.073 0.000 0.255 197 I C 2.628 178.699 176.117 -0.077 0.000 1.163 197 I CA 0.896 62.151 61.300 -0.076 0.000 1.457 197 I CB -0.266 37.693 38.000 -0.068 0.000 1.092 197 I HN 0.095 nan 8.210 nan 0.000 0.434 198 A N 0.819 123.544 122.820 -0.159 0.000 1.872 198 A HA -0.178 4.098 4.320 -0.073 0.000 0.214 198 A C 2.216 179.773 177.584 -0.046 0.000 1.187 198 A CA 1.175 53.156 52.037 -0.093 0.000 0.614 198 A CB -0.700 18.189 19.000 -0.184 0.000 0.826 198 A HN 0.343 nan 8.150 nan 0.000 0.442 199 L N 0.022 121.200 121.223 -0.074 0.000 2.017 199 L HA -0.090 4.206 4.340 -0.073 0.000 0.208 199 L C 2.661 179.529 176.870 -0.003 0.000 1.073 199 L CA 2.282 57.107 54.840 -0.025 0.000 0.745 199 L CB -0.896 41.147 42.059 -0.026 0.000 0.894 199 L HN 0.352 nan 8.230 nan 0.000 0.432 200 A N -0.470 122.348 122.820 -0.003 0.000 1.883 200 A HA -0.312 3.964 4.320 -0.073 0.000 0.217 200 A C 2.192 179.787 177.584 0.018 0.000 1.186 200 A CA 2.156 54.203 52.037 0.017 0.000 0.624 200 A CB -1.123 17.893 19.000 0.026 0.000 0.822 200 A HN 0.620 nan 8.150 nan 0.000 0.444 201 N N -0.325 118.384 118.700 0.015 0.000 2.018 201 N HA -0.180 4.516 4.740 -0.073 0.000 0.196 201 N C 1.799 177.322 175.510 0.023 0.000 1.043 201 N CA 1.874 54.937 53.050 0.022 0.000 0.856 201 N CB -0.142 38.360 38.487 0.025 0.000 1.042 201 N HN 0.308 nan 8.380 nan 0.000 0.423 202 K N 0.007 120.421 120.400 0.024 0.000 2.059 202 K HA -0.154 4.122 4.320 -0.073 0.000 0.212 202 K C 1.803 178.414 176.600 0.019 0.000 1.050 202 K CA 0.948 57.250 56.287 0.025 0.000 0.927 202 K CB -0.684 31.833 32.500 0.029 0.000 0.714 202 K HN 0.204 nan 8.250 nan 0.000 0.447 203 L N -0.315 120.918 121.223 0.016 0.000 2.275 203 L HA -0.059 4.237 4.340 -0.073 0.000 0.215 203 L C 1.493 178.370 176.870 0.011 0.000 1.119 203 L CA 1.833 56.679 54.840 0.012 0.000 0.790 203 L CB -0.719 41.346 42.059 0.010 0.000 0.919 203 L HN 0.581 nan 8.230 nan 0.000 0.443 204 G N -2.093 106.717 108.800 0.016 0.000 2.157 204 G HA2 -0.275 3.641 3.960 -0.073 0.000 0.239 204 G HA3 -0.275 3.641 3.960 -0.073 0.000 0.239 204 G C 0.637 175.550 174.900 0.022 0.000 0.982 204 G CA 0.527 45.638 45.100 0.017 0.000 0.650 204 G HN 0.406 nan 8.290 nan 0.000 0.527 205 T N -0.727 113.843 114.554 0.026 0.000 2.766 205 T HA 0.728 5.034 4.350 -0.073 0.000 0.245 205 T C 0.048 174.778 174.700 0.050 0.000 1.045 205 T CA 0.950 63.073 62.100 0.038 0.000 1.038 205 T CB 0.886 69.777 68.868 0.039 0.000 2.089 205 T HN 0.983 nan 8.240 nan 0.000 0.546 206 Q N 0.094 119.936 119.800 0.070 0.000 2.416 206 Q HA 0.526 4.822 4.340 -0.073 0.000 0.281 206 Q C -1.129 174.925 176.000 0.091 0.000 1.067 206 Q CA -0.898 54.950 55.803 0.075 0.000 0.809 206 Q CB 1.776 30.567 28.738 0.089 0.000 1.418 206 Q HN 0.545 nan 8.270 nan 0.000 0.411 207 M N 3.576 123.221 119.600 0.076 0.000 2.319 207 M HA 0.223 4.659 4.480 -0.073 0.000 0.343 207 M C -0.011 176.357 176.300 0.113 0.000 1.364 207 M CA -0.108 55.244 55.300 0.088 0.000 1.292 207 M CB 0.381 33.015 32.600 0.058 0.000 1.432 207 M HN 1.003 nan 8.290 nan 0.000 0.448 208 I N 3.250 123.908 120.570 0.148 0.000 2.493 208 I HA -0.162 3.964 4.170 -0.073 0.000 0.254 208 I C -0.003 176.242 176.117 0.214 0.000 1.160 208 I CA 1.221 62.614 61.300 0.155 0.000 1.445 208 I CB 0.128 38.212 38.000 0.139 0.000 1.086 208 I HN 0.732 nan 8.210 nan 0.000 0.433 209 H N -2.021 117.087 119.070 0.063 0.000 3.043 209 H HA 0.221 4.733 4.556 -0.074 0.000 0.317 209 H C -1.659 173.737 175.328 0.113 0.000 1.321 209 H CA -0.881 55.207 56.048 0.067 0.000 1.243 209 H CB 0.977 30.748 29.762 0.014 0.000 1.924 209 H HN -0.092 nan 8.280 nan 0.000 0.527 210 F N 4.759 124.436 119.950 -0.454 0.000 2.361 210 F HA 0.531 5.014 4.527 -0.073 0.000 0.364 210 F C -1.194 174.459 175.800 -0.246 0.000 1.117 210 F CA -0.594 57.244 58.000 -0.270 0.000 1.071 210 F CB 0.643 39.486 39.000 -0.261 0.000 1.188 210 F HN 0.292 nan 8.300 nan 0.000 0.464 211 V N 9.061 128.675 119.914 -0.500 0.000 2.368 211 V HA 0.282 4.358 4.120 -0.073 0.000 0.266 211 V C -2.004 173.702 176.094 -0.646 0.000 1.045 211 V CA -1.687 60.380 62.300 -0.387 0.000 0.899 211 V CB 0.575 32.285 31.823 -0.188 0.000 1.006 211 V HN 0.637 nan 8.190 nan 0.000 0.470 212 P HA 0.203 nan 4.420 nan 0.000 0.272 212 P C -0.234 176.936 177.300 -0.217 0.000 1.230 212 P CA -0.469 62.439 63.100 -0.321 0.000 0.788 212 P CB 0.550 32.202 31.700 -0.079 0.000 0.949 213 R N 2.186 122.605 120.500 -0.136 0.000 2.308 213 R HA 0.364 4.660 4.340 -0.073 0.000 0.305 213 R C -0.761 175.512 176.300 -0.045 0.000 1.053 213 R CA 0.133 56.186 56.100 -0.079 0.000 0.957 213 R CB 0.064 30.334 30.300 -0.050 0.000 1.022 213 R HN 0.552 nan 8.270 nan 0.000 0.461 214 D N 1.164 121.544 120.400 -0.033 0.000 2.931 214 D HA 0.060 4.656 4.640 -0.073 0.000 0.215 214 D C 0.465 176.762 176.300 -0.005 0.000 1.297 214 D CA -0.441 53.550 54.000 -0.015 0.000 0.892 214 D CB 0.988 41.777 40.800 -0.018 0.000 1.642 214 D HN 0.389 nan 8.370 nan 0.000 0.560 215 N N 2.281 120.980 118.700 -0.003 0.000 2.334 215 N HA -0.178 4.518 4.740 -0.073 0.000 0.187 215 N C 1.618 177.125 175.510 -0.006 0.000 1.016 215 N CA 1.263 54.308 53.050 -0.007 0.000 0.879 215 N CB 0.075 38.559 38.487 -0.005 0.000 0.965 215 N HN 0.299 nan 8.380 nan 0.000 0.438 216 V N -0.677 119.249 119.914 0.019 0.000 2.720 216 V HA -0.151 3.925 4.120 -0.073 0.000 0.256 216 V C 1.847 177.946 176.094 0.009 0.000 1.082 216 V CA 1.244 63.571 62.300 0.045 0.000 1.101 216 V CB -0.231 31.654 31.823 0.104 0.000 0.693 216 V HN 0.219 nan 8.190 nan 0.000 0.479 217 V N -0.336 119.586 119.914 0.013 0.000 2.307 217 V HA -0.271 3.805 4.120 -0.073 0.000 0.245 217 V C 2.463 178.523 176.094 -0.056 0.000 1.045 217 V CA 2.261 64.566 62.300 0.009 0.000 1.024 217 V CB -0.745 31.098 31.823 0.034 0.000 0.651 217 V HN 0.515 nan 8.190 nan 0.000 0.449 218 Q N -0.261 119.503 119.800 -0.060 0.000 2.119 218 Q HA -0.120 4.176 4.340 -0.073 0.000 0.201 218 Q C 2.357 178.276 176.000 -0.135 0.000 0.972 218 Q CA 1.453 57.207 55.803 -0.081 0.000 0.847 218 Q CB -0.372 28.331 28.738 -0.059 0.000 0.903 218 Q HN 0.501 nan 8.270 nan 0.000 0.433 219 R N -0.358 120.041 120.500 -0.169 0.000 2.115 219 R HA -0.009 4.287 4.340 -0.073 0.000 0.230 219 R C 2.057 178.050 176.300 -0.512 0.000 1.111 219 R CA 1.189 57.116 56.100 -0.288 0.000 0.976 219 R CB -0.283 29.859 30.300 -0.263 0.000 0.870 219 R HN 0.280 nan 8.270 nan 0.000 0.445 220 A N 0.632 123.160 122.820 -0.487 0.000 1.872 220 A HA -0.141 4.135 4.320 -0.073 0.000 0.214 220 A C 1.878 179.293 177.584 -0.282 0.000 1.187 220 A CA 1.108 52.848 52.037 -0.495 0.000 0.614 220 A CB -0.339 18.534 19.000 -0.213 0.000 0.826 220 A HN 0.277 nan 8.150 nan 0.000 0.442 221 E N -0.154 119.930 120.200 -0.193 0.000 2.049 221 E HA -0.219 4.087 4.350 -0.073 0.000 0.198 221 E C 1.810 178.331 176.600 -0.132 0.000 1.007 221 E CA 1.621 57.941 56.400 -0.133 0.000 0.809 221 E CB -0.345 29.296 29.700 -0.099 0.000 0.749 221 E HN 0.703 nan 8.360 nan 0.000 0.450 222 I N 0.348 120.830 120.570 -0.147 0.000 2.530 222 I HA -0.239 3.887 4.170 -0.073 0.000 0.257 222 I C 1.661 177.699 176.117 -0.132 0.000 1.179 222 I CA 1.054 62.280 61.300 -0.123 0.000 1.440 222 I CB -0.228 37.702 38.000 -0.118 0.000 1.087 222 I HN -0.024 nan 8.210 nan 0.000 0.440 223 R N 0.894 121.284 120.500 -0.183 0.000 2.426 223 R HA 0.239 4.535 4.340 -0.073 0.000 0.263 223 R C -0.044 176.150 176.300 -0.177 0.000 0.961 223 R CA -0.185 55.809 56.100 -0.177 0.000 1.086 223 R CB 0.106 30.278 30.300 -0.212 0.000 1.186 223 R HN 0.159 nan 8.270 nan 0.000 0.537 224 R N 0.995 121.419 120.500 -0.125 0.000 3.336 224 R HA -0.177 4.119 4.340 -0.073 0.000 0.260 224 R C -0.297 175.980 176.300 -0.040 0.000 1.032 224 R CA 1.122 57.182 56.100 -0.066 0.000 0.693 224 R CB -1.871 28.416 30.300 -0.021 0.000 1.134 224 R HN 0.380 nan 8.270 nan 0.000 0.433 225 M N -3.113 116.434 119.600 -0.088 0.000 2.683 225 M HA 0.490 4.926 4.480 -0.073 0.000 0.274 225 M C 0.060 176.304 176.300 -0.093 0.000 1.272 225 M CA -1.028 54.246 55.300 -0.045 0.000 0.833 225 M CB 2.074 34.619 32.600 -0.093 0.000 1.708 225 M HN 0.033 nan 8.290 nan 0.000 0.463 226 T N -1.226 113.252 114.554 -0.127 0.000 2.899 226 T HA 0.444 4.750 4.350 -0.073 0.000 0.284 226 T C 0.987 175.614 174.700 -0.122 0.000 1.004 226 T CA -0.808 61.175 62.100 -0.194 0.000 1.043 226 T CB 1.538 70.220 68.868 -0.311 0.000 1.013 226 T HN 0.479 nan 8.240 nan 0.000 0.518 227 V N 1.666 121.531 119.914 -0.082 0.000 2.407 227 V HA -0.139 3.937 4.120 -0.073 0.000 0.248 227 V C 2.603 178.710 176.094 0.022 0.000 1.055 227 V CA 1.315 63.657 62.300 0.070 0.000 1.049 227 V CB -0.877 31.052 31.823 0.177 0.000 0.662 227 V HN 0.794 nan 8.190 nan 0.000 0.455 228 I N 0.252 120.768 120.570 -0.090 0.000 2.194 228 I HA -0.287 3.839 4.170 -0.073 0.000 0.246 228 I C 2.520 178.545 176.117 -0.154 0.000 1.093 228 I CA 2.310 63.544 61.300 -0.110 0.000 1.355 228 I CB -0.904 36.989 38.000 -0.178 0.000 1.046 228 I HN 0.551 nan 8.210 nan 0.000 0.413 229 E N 0.017 120.033 120.200 -0.306 0.000 2.086 229 E HA -0.233 4.073 4.350 -0.073 0.000 0.190 229 E C 2.430 179.006 176.600 -0.040 0.000 0.975 229 E CA 0.517 56.767 56.400 -0.249 0.000 0.813 229 E CB -0.252 29.178 29.700 -0.450 0.000 0.768 229 E HN 0.379 nan 8.360 nan 0.000 0.457 230 Y N 1.290 121.518 120.300 -0.119 0.000 2.114 230 Y HA -0.128 4.378 4.550 -0.073 0.000 0.284 230 Y C 0.515 176.390 175.900 -0.042 0.000 1.143 230 Y CA 1.852 59.908 58.100 -0.075 0.000 1.135 230 Y CB 0.295 38.707 38.460 -0.079 0.000 0.980 230 Y HN -0.036 nan 8.280 nan 0.000 0.499 231 D N -0.919 119.347 120.400 -0.224 0.000 2.429 231 D HA 0.237 4.833 4.640 -0.073 0.000 0.255 231 D C -2.400 173.849 176.300 -0.085 0.000 1.257 231 D CA -2.138 51.696 54.000 -0.277 0.000 0.890 231 D CB 1.147 41.771 40.800 -0.292 0.000 1.267 231 D HN 0.013 nan 8.370 nan 0.000 0.521 232 P HA -0.091 nan 4.420 nan 0.000 0.221 232 P C 0.988 178.281 177.300 -0.013 0.000 1.145 232 P CA 0.813 63.902 63.100 -0.018 0.000 0.795 232 P CB 0.376 32.073 31.700 -0.005 0.000 0.775 233 K N -1.015 119.365 120.400 -0.032 0.000 2.393 233 K HA 0.243 4.519 4.320 -0.073 0.000 0.193 233 K C 0.977 177.571 176.600 -0.011 0.000 1.026 233 K CA -0.010 56.265 56.287 -0.021 0.000 1.064 233 K CB 0.051 32.533 32.500 -0.031 0.000 0.833 233 K HN 0.085 nan 8.250 nan 0.000 0.521 234 A N 1.766 124.583 122.820 -0.005 0.000 2.386 234 A HA 0.045 4.321 4.320 -0.073 0.000 0.248 234 A C 1.379 178.971 177.584 0.015 0.000 1.082 234 A CA -0.091 51.954 52.037 0.013 0.000 0.789 234 A CB 0.497 19.521 19.000 0.040 0.000 1.025 234 A HN 0.154 nan 8.150 nan 0.000 0.490 235 K N 0.123 120.529 120.400 0.009 0.000 2.063 235 K HA -0.181 4.095 4.320 -0.073 0.000 0.208 235 K C 1.787 178.378 176.600 -0.015 0.000 1.048 235 K CA 1.763 58.050 56.287 0.001 0.000 0.928 235 K CB -0.075 32.425 32.500 -0.000 0.000 0.713 235 K HN 0.760 nan 8.250 nan 0.000 0.442 236 Q N 0.014 119.803 119.800 -0.019 0.000 2.152 236 Q HA -0.182 4.114 4.340 -0.073 0.000 0.206 236 Q C 2.049 178.017 176.000 -0.054 0.000 0.985 236 Q CA 1.582 57.336 55.803 -0.083 0.000 0.863 236 Q CB -0.306 28.416 28.738 -0.027 0.000 0.904 236 Q HN 0.444 nan 8.270 nan 0.000 0.422 237 A N 1.563 124.420 122.820 0.060 0.000 1.865 237 A HA -0.227 4.049 4.320 -0.073 0.000 0.217 237 A C 1.784 179.401 177.584 0.056 0.000 1.191 237 A CA 1.944 54.050 52.037 0.114 0.000 0.623 237 A CB -0.560 18.480 19.000 0.066 0.000 0.826 237 A HN 0.275 nan 8.150 nan 0.000 0.444 238 D N -0.744 119.663 120.400 0.011 0.000 2.182 238 D HA -0.129 4.467 4.640 -0.073 0.000 0.201 238 D C 1.891 178.171 176.300 -0.034 0.000 0.986 238 D CA 1.459 55.457 54.000 -0.003 0.000 0.847 238 D CB -0.264 40.537 40.800 0.002 0.000 0.942 238 D HN 0.430 nan 8.370 nan 0.000 0.467 239 E N -0.159 119.993 120.200 -0.080 0.000 2.077 239 E HA -0.157 4.148 4.350 -0.073 0.000 0.193 239 E C 1.887 178.332 176.600 -0.258 0.000 0.989 239 E CA 0.957 57.290 56.400 -0.112 0.000 0.800 239 E CB -0.330 29.230 29.700 -0.234 0.000 0.746 239 E HN 0.409 nan 8.360 nan 0.000 0.452 240 Y N 0.134 120.385 120.300 -0.082 0.000 2.263 240 Y HA 0.013 4.520 4.550 -0.073 0.000 0.292 240 Y C 2.306 178.098 175.900 -0.179 0.000 1.130 240 Y CA 1.025 59.037 58.100 -0.148 0.000 1.179 240 Y CB -0.185 38.205 38.460 -0.118 0.000 0.998 240 Y HN -0.016 nan 8.280 nan 0.000 0.532 241 R N -0.249 120.258 120.500 0.013 0.000 2.120 241 R HA -0.123 4.173 4.340 -0.073 0.000 0.234 241 R C 2.433 178.678 176.300 -0.093 0.000 1.123 241 R CA 1.047 57.128 56.100 -0.031 0.000 0.975 241 R CB -0.532 29.763 30.300 -0.008 0.000 0.866 241 R HN 0.308 nan 8.270 nan 0.000 0.446 242 A N 1.394 124.126 122.820 -0.147 0.000 1.898 242 A HA -0.144 4.132 4.320 -0.073 0.000 0.216 242 A C 2.085 179.475 177.584 -0.323 0.000 1.181 242 A CA 1.022 52.946 52.037 -0.189 0.000 0.620 242 A CB -0.400 18.516 19.000 -0.141 0.000 0.819 242 A HN 0.252 nan 8.150 nan 0.000 0.442 243 L N -0.116 120.785 121.223 -0.536 0.000 2.017 243 L HA -0.008 4.288 4.340 -0.073 0.000 0.208 243 L C 2.547 179.273 176.870 -0.240 0.000 1.073 243 L CA 2.324 56.892 54.840 -0.454 0.000 0.745 243 L CB -0.982 40.839 42.059 -0.397 0.000 0.894 243 L HN 0.306 nan 8.230 nan 0.000 0.432 244 A N -0.153 122.553 122.820 -0.191 0.000 1.940 244 A HA -0.253 4.023 4.320 -0.073 0.000 0.219 244 A C 2.575 180.094 177.584 -0.109 0.000 1.176 244 A CA 1.844 53.781 52.037 -0.166 0.000 0.631 244 A CB -0.720 18.191 19.000 -0.148 0.000 0.814 244 A HN 0.557 nan 8.150 nan 0.000 0.446 245 R N -0.159 120.291 120.500 -0.082 0.000 2.073 245 R HA -0.163 4.133 4.340 -0.073 0.000 0.234 245 R C 2.033 178.327 176.300 -0.010 0.000 1.134 245 R CA 1.959 58.041 56.100 -0.030 0.000 0.952 245 R CB -0.231 30.054 30.300 -0.024 0.000 0.850 245 R HN 0.491 nan 8.270 nan 0.000 0.433 246 K N -0.382 119.997 120.400 -0.034 0.000 2.097 246 K HA -0.065 4.211 4.320 -0.073 0.000 0.205 246 K C 1.956 178.562 176.600 0.009 0.000 1.050 246 K CA 1.211 57.498 56.287 -0.000 0.000 0.938 246 K CB 0.032 32.533 32.500 0.000 0.000 0.718 246 K HN 0.013 nan 8.250 nan 0.000 0.442 247 V N 0.444 120.326 119.914 -0.053 0.000 2.307 247 V HA -0.215 3.861 4.120 -0.073 0.000 0.245 247 V C 2.114 178.296 176.094 0.146 0.000 1.045 247 V CA 1.458 63.733 62.300 -0.042 0.000 1.024 247 V CB -0.244 31.471 31.823 -0.181 0.000 0.651 247 V HN 0.072 nan 8.190 nan 0.000 0.449 248 V N 0.447 120.445 119.914 0.140 0.000 2.392 248 V HA -0.251 3.825 4.120 -0.073 0.000 0.249 248 V C 1.860 178.076 176.094 0.204 0.000 1.059 248 V CA 2.202 64.667 62.300 0.276 0.000 1.051 248 V CB -0.617 31.330 31.823 0.206 0.000 0.658 248 V HN 0.616 nan 8.190 nan 0.000 0.455 249 D N -0.723 119.756 120.400 0.131 0.000 2.339 249 D HA 0.028 4.624 4.640 -0.073 0.000 0.217 249 D C 0.894 177.260 176.300 0.110 0.000 1.050 249 D CA -0.011 54.052 54.000 0.105 0.000 0.856 249 D CB -0.349 40.496 40.800 0.075 0.000 0.922 249 D HN 0.508 nan 8.370 nan 0.000 0.518 250 N N 1.523 120.308 118.700 0.142 0.000 2.454 250 N HA -0.055 4.641 4.740 -0.073 0.000 0.260 250 N C 0.464 176.061 175.510 0.143 0.000 1.218 250 N CA 0.407 53.553 53.050 0.160 0.000 0.904 250 N CB 0.626 39.261 38.487 0.246 0.000 1.065 250 N HN -0.122 nan 8.380 nan 0.000 0.462 251 K N 2.755 123.222 120.400 0.112 0.000 2.520 251 K HA 0.230 4.506 4.320 -0.073 0.000 0.206 251 K C -0.723 175.920 176.600 0.073 0.000 1.122 251 K CA -0.197 56.140 56.287 0.083 0.000 1.045 251 K CB 0.532 33.070 32.500 0.062 0.000 0.932 251 K HN 0.464 nan 8.250 nan 0.000 0.571 252 L N 2.735 124.011 121.223 0.089 0.000 2.389 252 L HA 0.251 4.547 4.340 -0.073 0.000 0.265 252 L C -1.162 175.748 176.870 0.065 0.000 1.167 252 L CA -0.165 54.718 54.840 0.072 0.000 1.045 252 L CB 0.449 42.556 42.059 0.079 0.000 1.351 252 L HN -0.058 nan 8.230 nan 0.000 0.419 253 L N 3.699 124.946 121.223 0.040 0.000 2.305 253 L HA 0.675 4.971 4.340 -0.073 0.000 0.284 253 L C 0.100 176.972 176.870 0.003 0.000 1.013 253 L CA -0.423 54.423 54.840 0.010 0.000 0.819 253 L CB 1.570 43.630 42.059 0.003 0.000 1.227 253 L HN 0.236 nan 8.230 nan 0.000 0.417 254 V N 1.232 121.142 119.914 -0.007 0.000 3.156 254 V HA 0.648 4.724 4.120 -0.073 0.000 0.311 254 V C -0.264 175.821 176.094 -0.014 0.000 1.208 254 V CA -0.960 61.337 62.300 -0.005 0.000 1.063 254 V CB 2.679 34.505 31.823 0.004 0.000 1.098 254 V HN 0.437 nan 8.190 nan 0.000 0.452 255 I N 2.525 123.090 120.570 -0.010 0.000 2.307 255 I HA 0.446 4.572 4.170 -0.073 0.000 0.289 255 I C -2.213 173.897 176.117 -0.012 0.000 1.021 255 I CA -1.770 59.523 61.300 -0.013 0.000 1.224 255 I CB 1.564 39.559 38.000 -0.009 0.000 1.376 255 I HN 0.561 nan 8.210 nan 0.000 0.470 256 P HA 0.014 nan 4.420 nan 0.000 0.270 256 P C -0.881 176.412 177.300 -0.012 0.000 1.221 256 P CA -0.089 63.002 63.100 -0.015 0.000 0.788 256 P CB 0.421 32.106 31.700 -0.026 0.000 0.904 257 N N 1.181 119.877 118.700 -0.007 0.000 2.804 257 N HA 0.274 4.970 4.740 -0.073 0.000 0.251 257 N C -2.608 172.900 175.510 -0.003 0.000 1.250 257 N CA -1.332 51.715 53.050 -0.004 0.000 0.820 257 N CB 0.201 38.690 38.487 0.002 0.000 1.156 257 N HN 0.230 nan 8.380 nan 0.000 0.512 258 P HA 0.016 nan 4.420 nan 0.000 0.269 258 P C 0.275 177.580 177.300 0.007 0.000 1.205 258 P CA 0.189 63.285 63.100 -0.007 0.000 0.780 258 P CB 0.722 32.412 31.700 -0.017 0.000 0.858 259 I N -2.759 117.822 120.570 0.018 0.000 3.023 259 I HA 0.656 4.782 4.170 -0.073 0.000 0.312 259 I C 0.101 176.243 176.117 0.041 0.000 1.056 259 I CA -1.022 60.296 61.300 0.030 0.000 1.033 259 I CB 2.031 40.054 38.000 0.038 0.000 1.233 259 I HN 0.263 nan 8.210 nan 0.000 0.462 260 T N -0.423 114.157 114.554 0.043 0.000 2.847 260 T HA 0.229 4.535 4.350 -0.073 0.000 0.279 260 T C 0.719 175.458 174.700 0.066 0.000 0.984 260 T CA -0.581 61.549 62.100 0.049 0.000 0.988 260 T CB 1.326 70.216 68.868 0.036 0.000 1.040 260 T HN 0.775 nan 8.240 nan 0.000 0.528 261 M N 0.741 120.384 119.600 0.072 0.000 2.159 261 M HA -0.027 4.409 4.480 -0.073 0.000 0.263 261 M C 1.233 177.558 176.300 0.041 0.000 1.063 261 M CA 1.625 56.966 55.300 0.067 0.000 1.110 261 M CB -1.442 31.185 32.600 0.045 0.000 1.374 261 M HN 0.710 nan 8.290 nan 0.000 0.411 262 D N -0.044 120.376 120.400 0.034 0.000 2.117 262 D HA -0.151 4.445 4.640 -0.073 0.000 0.198 262 D C 1.936 178.257 176.300 0.035 0.000 0.982 262 D CA 1.360 55.377 54.000 0.027 0.000 0.828 262 D CB -0.239 40.574 40.800 0.022 0.000 0.967 262 D HN 0.567 nan 8.370 nan 0.000 0.464 263 E N -0.537 119.687 120.200 0.040 0.000 2.204 263 E HA -0.128 4.178 4.350 -0.073 0.000 0.194 263 E C 1.832 178.465 176.600 0.055 0.000 0.989 263 E CA 0.211 56.637 56.400 0.045 0.000 0.824 263 E CB 0.065 29.790 29.700 0.042 0.000 0.756 263 E HN 0.088 nan 8.360 nan 0.000 0.477 264 L N 1.090 122.348 121.223 0.059 0.000 2.131 264 L HA -0.085 4.211 4.340 -0.073 0.000 0.206 264 L C 1.681 178.586 176.870 0.060 0.000 1.087 264 L CA 1.740 56.620 54.840 0.066 0.000 0.767 264 L CB -0.121 41.989 42.059 0.085 0.000 0.917 264 L HN 0.023 nan 8.230 nan 0.000 0.441 265 E N -0.521 119.705 120.200 0.045 0.000 2.150 265 E HA -0.258 4.048 4.350 -0.073 0.000 0.193 265 E C 1.902 178.531 176.600 0.049 0.000 0.985 265 E CA 1.076 57.498 56.400 0.037 0.000 0.814 265 E CB -0.058 29.654 29.700 0.019 0.000 0.752 265 E HN 0.662 nan 8.360 nan 0.000 0.466 266 E N 0.771 121.002 120.200 0.051 0.000 2.204 266 E HA -0.209 4.097 4.350 -0.073 0.000 0.195 266 E C 1.879 178.534 176.600 0.091 0.000 0.990 266 E CA 0.611 57.044 56.400 0.054 0.000 0.821 266 E CB 0.142 29.870 29.700 0.046 0.000 0.750 266 E HN 0.099 nan 8.360 nan 0.000 0.477 267 L N 0.661 121.955 121.223 0.117 0.000 2.072 267 L HA -0.113 4.183 4.340 -0.073 0.000 0.205 267 L C 2.298 179.311 176.870 0.237 0.000 1.079 267 L CA 1.048 56.007 54.840 0.198 0.000 0.752 267 L CB -0.781 41.358 42.059 0.133 0.000 0.906 267 L HN 0.275 nan 8.230 nan 0.000 0.436 268 L N -1.280 120.027 121.223 0.139 0.000 2.017 268 L HA -0.193 4.103 4.340 -0.073 0.000 0.208 268 L C 2.490 179.432 176.870 0.121 0.000 1.073 268 L CA 1.755 56.669 54.840 0.122 0.000 0.745 268 L CB -1.270 40.831 42.059 0.070 0.000 0.894 268 L HN 0.294 nan 8.230 nan 0.000 0.432 269 M N -0.918 118.732 119.600 0.083 0.000 2.067 269 M HA -0.228 4.208 4.480 -0.073 0.000 0.260 269 M C 2.179 178.496 176.300 0.029 0.000 1.069 269 M CA 1.585 56.914 55.300 0.047 0.000 1.117 269 M CB -0.546 32.069 32.600 0.025 0.000 1.334 269 M HN 0.278 nan 8.290 nan 0.000 0.407 270 E N 0.678 120.891 120.200 0.022 0.000 2.035 270 E HA -0.219 4.087 4.350 -0.073 0.000 0.204 270 E C 1.205 177.674 176.600 -0.219 0.000 1.025 270 E CA 1.716 58.040 56.400 -0.126 0.000 0.835 270 E CB -0.118 29.468 29.700 -0.191 0.000 0.764 270 E HN 0.440 nan 8.360 nan 0.000 0.457 271 F N 0.126 120.079 119.950 0.004 0.000 2.754 271 F HA 0.221 4.705 4.527 -0.072 0.000 0.303 271 F C 1.364 177.166 175.800 0.004 0.000 1.196 271 F CA 0.673 58.675 58.000 0.003 0.000 1.416 271 F CB 0.114 39.117 39.000 0.005 0.000 1.092 271 F HN 0.239 nan 8.300 nan 0.000 0.541 272 G N 0.429 109.287 108.800 0.097 0.000 2.283 272 G HA2 -0.298 3.618 3.960 -0.073 0.000 0.280 272 G HA3 -0.298 3.618 3.960 -0.073 0.000 0.280 272 G C 0.970 175.912 174.900 0.070 0.000 1.029 272 G CA 0.545 45.681 45.100 0.060 0.000 0.840 272 G HN 0.307 nan 8.290 nan 0.000 0.505 273 I N -0.877 119.745 120.570 0.086 0.000 2.585 273 I HA 0.289 4.415 4.170 -0.073 0.000 0.254 273 I C 1.682 177.825 176.117 0.044 0.000 1.129 273 I CA 0.893 62.231 61.300 0.064 0.000 1.455 273 I CB -0.528 37.512 38.000 0.067 0.000 1.111 273 I HN 0.524 nan 8.210 nan 0.000 0.433 274 M N 1.932 121.558 119.600 0.044 0.000 2.436 274 M HA 0.287 4.723 4.480 -0.073 0.000 0.331 274 M C 0.087 176.400 176.300 0.021 0.000 1.135 274 M CA -0.464 54.852 55.300 0.027 0.000 0.987 274 M CB 1.985 34.600 32.600 0.025 0.000 1.687 274 M HN 0.162 nan 8.290 nan 0.000 0.445 275 E N 3.089 123.296 120.200 0.013 0.000 2.280 275 E HA 0.440 4.746 4.350 -0.073 0.000 0.261 275 E C -1.283 175.320 176.600 0.004 0.000 1.088 275 E CA -0.876 55.529 56.400 0.007 0.000 0.915 275 E CB 1.252 30.955 29.700 0.005 0.000 1.141 275 E HN 0.538 nan 8.360 nan 0.000 0.433 276 V N 1.055 120.969 119.914 0.001 0.000 2.811 276 V HA 0.043 4.119 4.120 -0.073 0.000 0.302 276 V C 0.542 176.636 176.094 -0.001 0.000 1.063 276 V CA -0.143 62.157 62.300 -0.000 0.000 1.088 276 V CB 0.757 32.578 31.823 -0.003 0.000 0.982 276 V HN 0.763 nan 8.190 nan 0.000 0.485 277 E N 2.948 123.147 120.200 -0.001 0.000 2.152 277 E HA 0.047 4.353 4.350 -0.073 0.000 0.285 277 E C -0.317 176.282 176.600 -0.002 0.000 1.043 277 E CA -0.490 55.909 56.400 -0.002 0.000 0.839 277 E CB 0.558 30.256 29.700 -0.003 0.000 1.069 277 E HN 0.749 nan 8.360 nan 0.000 0.399 278 D N 5.812 126.210 120.400 -0.002 0.000 2.398 278 D HA -0.073 4.523 4.640 -0.073 0.000 0.250 278 D C 1.036 177.334 176.300 -0.002 0.000 1.287 278 D CA 0.024 54.022 54.000 -0.003 0.000 0.992 278 D CB 0.642 41.441 40.800 -0.002 0.000 1.071 278 D HN 0.594 nan 8.370 nan 0.000 0.514 279 E N 2.367 122.565 120.200 -0.002 0.000 2.048 279 E HA -0.312 3.994 4.350 -0.073 0.000 0.202 279 E C 1.719 178.318 176.600 -0.002 0.000 1.021 279 E CA 1.623 58.022 56.400 -0.002 0.000 0.825 279 E CB -0.942 28.757 29.700 -0.002 0.000 0.756 279 E HN 0.522 nan 8.360 nan 0.000 0.454 280 S N 1.238 116.937 115.700 -0.002 0.000 2.387 280 S HA -0.202 4.224 4.470 -0.073 0.000 0.230 280 S C 1.909 176.508 174.600 -0.002 0.000 1.035 280 S CA 1.425 59.623 58.200 -0.002 0.000 1.014 280 S CB -0.457 62.742 63.200 -0.002 0.000 0.836 280 S HN 0.328 nan 8.310 nan 0.000 0.466 281 I N 1.734 122.303 120.570 -0.002 0.000 3.884 281 I HA 0.361 4.487 4.170 -0.073 0.000 0.330 281 I C -0.313 175.802 176.117 -0.002 0.000 1.451 281 I CA -0.290 61.009 61.300 -0.002 0.000 1.165 281 I CB 0.320 38.319 38.000 -0.002 0.000 1.097 281 I HN 0.074 nan 8.210 nan 0.000 0.404 282 V N 2.131 122.044 119.914 -0.002 0.000 2.655 282 V HA 0.182 4.258 4.120 -0.073 0.000 0.300 282 V C 1.756 177.849 176.094 -0.002 0.000 1.044 282 V CA 0.853 63.152 62.300 -0.002 0.000 1.095 282 V CB 0.285 32.106 31.823 -0.002 0.000 0.952 282 V HN 0.698 nan 8.190 nan 0.000 0.485 283 G N 4.029 112.827 108.800 -0.002 0.000 2.271 283 G HA2 -0.304 3.612 3.960 -0.073 0.000 0.277 283 G HA3 -0.304 3.612 3.960 -0.073 0.000 0.277 283 G C 0.520 175.419 174.900 -0.001 0.000 1.004 283 G CA 0.543 45.642 45.100 -0.002 0.000 0.679 283 G HN 0.546 nan 8.290 nan 0.000 0.540 284 K N 1.436 121.835 120.400 -0.001 0.000 2.292 284 K HA 0.382 4.658 4.320 -0.073 0.000 0.290 284 K C 1.853 178.452 176.600 -0.001 0.000 1.083 284 K CA 0.441 56.727 56.287 -0.001 0.000 0.918 284 K CB 0.060 32.559 32.500 -0.001 0.000 1.089 284 K HN 0.245 nan 8.250 nan 0.000 0.473 285 T N 2.324 116.877 114.554 -0.001 0.000 2.110 285 T HA -0.338 3.968 4.350 -0.073 0.000 0.184 285 T C 1.135 175.834 174.700 -0.001 0.000 1.743 285 T CA 3.061 65.161 62.100 -0.001 0.000 1.046 285 T CB -0.148 68.720 68.868 -0.001 0.000 0.835 285 T HN 0.748 nan 8.240 nan 0.000 0.407 286 A N -0.088 122.732 122.820 -0.001 0.000 2.425 286 A HA 0.222 4.498 4.320 -0.073 0.000 0.219 286 A C 0.365 177.949 177.584 -0.001 0.000 2.870 286 A CA 0.781 52.818 52.037 -0.001 0.000 1.554 286 A CB -0.498 18.502 19.000 -0.001 0.000 0.261 286 A HN 0.691 nan 8.150 nan 0.000 0.535 287 E N 0.000 120.200 120.200 -0.001 0.000 2.725 287 E HA 0.000 4.306 4.350 -0.073 0.000 0.291 287 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 287 E CB 0.000 29.700 29.700 -0.001 0.000 0.812 287 E HN 0.000 nan 8.360 nan 0.000 0.440