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 2nip_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 IVGKTA 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 0.000 177.501 177.584 -0.138 0.000 1.274 1 A CA 0.000 51.986 52.037 -0.085 0.000 0.836 1 A CB 0.000 18.964 19.000 -0.060 0.000 0.831 2 M N 0.538 120.068 119.600 -0.117 0.000 2.238 2 M HA 0.513 4.976 4.480 -0.030 0.000 0.347 2 M C -0.269 175.931 176.300 -0.167 0.000 1.173 2 M CA 0.304 55.511 55.300 -0.154 0.000 1.147 2 M CB 0.347 32.909 32.600 -0.062 0.000 1.547 2 M HN 0.557 nan 8.290 nan 0.000 0.455 3 R N 3.688 124.029 120.500 -0.266 0.000 2.387 3 R HA 0.329 4.651 4.340 -0.030 0.000 0.314 3 R C -1.185 175.052 176.300 -0.105 0.000 0.958 3 R CA -0.557 55.434 56.100 -0.182 0.000 0.846 3 R CB 1.613 31.769 30.300 -0.239 0.000 1.147 3 R HN 0.668 nan 8.270 nan 0.000 0.447 4 Q N 2.409 122.190 119.800 -0.031 0.000 2.331 4 Q HA 0.348 4.670 4.340 -0.030 0.000 0.257 4 Q C -0.769 175.252 176.000 0.035 0.000 0.957 4 Q CA -0.407 55.413 55.803 0.029 0.000 0.923 4 Q CB 1.369 30.170 28.738 0.104 0.000 1.212 4 Q HN 0.589 nan 8.270 nan 0.000 0.443 5 C N 1.319 120.586 119.300 -0.055 0.000 2.822 5 C HA 1.007 5.449 4.460 -0.030 0.000 0.341 5 C C -0.319 174.800 174.990 0.215 0.000 1.301 5 C CA -0.781 58.247 59.018 0.016 0.000 1.706 5 C CB 1.585 29.191 27.740 -0.223 0.000 2.178 5 C HN 0.865 nan 8.230 nan 0.000 0.481 6 A N 0.803 123.849 122.820 0.378 0.000 2.547 6 A HA 0.776 5.078 4.320 -0.030 0.000 0.297 6 A C -1.528 176.359 177.584 0.505 0.000 1.056 6 A CA -0.238 52.081 52.037 0.470 0.000 0.688 6 A CB 0.749 20.039 19.000 0.484 0.000 1.282 6 A HN 0.641 nan 8.150 nan 0.000 0.400 7 I N 2.223 123.042 120.570 0.415 0.000 2.330 7 I HA 0.373 4.525 4.170 -0.030 0.000 0.289 7 I C -0.865 175.405 176.117 0.255 0.000 1.001 7 I CA -0.409 61.102 61.300 0.353 0.000 1.193 7 I CB 0.254 38.392 38.000 0.230 0.000 1.345 7 I HN 0.637 nan 8.210 nan 0.000 0.461 8 Y N 3.362 123.757 120.300 0.158 0.000 2.496 8 Y HA 0.814 5.345 4.550 -0.032 0.000 0.331 8 Y C 0.830 176.781 175.900 0.084 0.000 1.140 8 Y CA -0.167 58.001 58.100 0.112 0.000 1.166 8 Y CB 2.347 40.860 38.460 0.088 0.000 1.249 8 Y HN 0.707 nan 8.280 nan 0.000 0.479 9 G N 1.326 110.265 108.800 0.232 0.000 2.340 9 G HA2 0.258 4.201 3.960 -0.030 0.000 0.300 9 G HA3 0.258 4.201 3.960 -0.030 0.000 0.300 9 G C -1.869 173.078 174.900 0.077 0.000 1.488 9 G CA -1.326 43.855 45.100 0.136 0.000 0.878 9 G HN 0.646 nan 8.290 nan 0.000 0.618 10 K N -0.184 120.251 120.400 0.057 0.000 2.149 10 K HA 0.621 4.923 4.320 -0.030 0.000 0.245 10 K C 0.839 177.448 176.600 0.016 0.000 1.024 10 K CA 0.095 56.399 56.287 0.029 0.000 0.899 10 K CB 0.659 33.181 32.500 0.038 0.000 1.038 10 K HN 0.935 nan 8.250 nan 0.000 0.496 11 G N -1.108 107.691 108.800 -0.002 0.000 2.599 11 G HA2 0.368 4.310 3.960 -0.030 0.000 0.264 11 G HA3 0.368 4.310 3.960 -0.030 0.000 0.264 11 G C 0.681 175.583 174.900 0.004 0.000 1.200 11 G CA -0.525 44.574 45.100 -0.003 0.000 0.896 11 G HN 1.145 nan 8.290 nan 0.000 0.536 12 G N -0.846 107.955 108.800 0.002 0.000 2.179 12 G HA2 -0.251 3.691 3.960 -0.030 0.000 0.257 12 G HA3 -0.251 3.691 3.960 -0.030 0.000 0.257 12 G C 0.726 175.628 174.900 0.004 0.000 1.010 12 G CA 0.883 45.984 45.100 0.002 0.000 0.736 12 G HN 1.683 nan 8.290 nan 0.000 0.513 13 I N -4.262 116.312 120.570 0.006 0.000 3.947 13 I HA 0.581 4.733 4.170 -0.030 0.000 0.327 13 I C 1.380 177.497 176.117 0.000 0.000 1.519 13 I CA 0.178 61.481 61.300 0.006 0.000 1.122 13 I CB 0.407 38.416 38.000 0.015 0.000 1.146 13 I HN 1.024 nan 8.210 nan 0.000 0.442 14 G N 2.575 111.373 108.800 -0.004 0.000 2.136 14 G HA2 -0.344 3.598 3.960 -0.030 0.000 0.242 14 G HA3 -0.344 3.598 3.960 -0.030 0.000 0.242 14 G C 0.823 175.717 174.900 -0.010 0.000 0.989 14 G CA 0.628 45.722 45.100 -0.009 0.000 0.682 14 G HN 0.569 nan 8.290 nan 0.000 0.522 15 K N 1.050 121.449 120.400 -0.002 0.000 2.009 15 K HA -0.126 4.176 4.320 -0.030 0.000 0.210 15 K C 2.879 179.466 176.600 -0.021 0.000 1.049 15 K CA 2.395 58.683 56.287 0.002 0.000 0.929 15 K CB -0.320 32.192 32.500 0.020 0.000 0.714 15 K HN 0.719 nan 8.250 nan 0.000 0.440 16 S N -0.691 114.994 115.700 -0.025 0.000 2.447 16 S HA -0.102 4.350 4.470 -0.030 0.000 0.233 16 S C 1.831 176.385 174.600 -0.076 0.000 1.006 16 S CA 1.562 59.736 58.200 -0.042 0.000 0.957 16 S CB -0.438 62.744 63.200 -0.030 0.000 0.773 16 S HN 0.327 nan 8.310 nan 0.000 0.507 17 T N 2.004 116.513 114.554 -0.075 0.000 2.809 17 T HA -0.017 4.315 4.350 -0.030 0.000 0.260 17 T C 1.978 176.574 174.700 -0.174 0.000 1.039 17 T CA 1.722 63.755 62.100 -0.111 0.000 1.141 17 T CB -0.849 67.973 68.868 -0.077 0.000 0.869 17 T HN 0.515 nan 8.240 nan 0.000 0.437 18 T N 1.967 116.451 114.554 -0.116 0.000 2.788 18 T HA -0.111 4.221 4.350 -0.030 0.000 0.268 18 T C 2.242 176.818 174.700 -0.207 0.000 1.044 18 T CA 1.595 63.618 62.100 -0.129 0.000 1.139 18 T CB -0.608 68.259 68.868 -0.002 0.000 0.867 18 T HN 0.403 nan 8.240 nan 0.000 0.454 19 T N 2.209 116.661 114.554 -0.169 0.000 2.674 19 T HA -0.132 4.200 4.350 -0.030 0.000 0.265 19 T C 2.132 176.659 174.700 -0.288 0.000 1.039 19 T CA 1.234 63.200 62.100 -0.224 0.000 1.150 19 T CB -0.345 68.441 68.868 -0.137 0.000 0.864 19 T HN 0.463 nan 8.240 nan 0.000 0.427 20 Q N 0.589 120.255 119.800 -0.225 0.000 2.170 20 Q HA -0.047 4.275 4.340 -0.030 0.000 0.203 20 Q C 2.383 178.224 176.000 -0.264 0.000 0.976 20 Q CA 0.835 56.514 55.803 -0.207 0.000 0.858 20 Q CB -0.111 28.541 28.738 -0.143 0.000 0.907 20 Q HN 0.433 nan 8.270 nan 0.000 0.433 21 N N 0.503 118.960 118.700 -0.404 0.000 2.216 21 N HA -0.116 4.606 4.740 -0.030 0.000 0.183 21 N C 1.823 177.060 175.510 -0.455 0.000 1.017 21 N CA 0.737 53.424 53.050 -0.605 0.000 0.861 21 N CB 0.022 37.681 38.487 -1.382 0.000 0.986 21 N HN 0.196 nan 8.380 nan 0.000 0.428 22 L N 0.898 121.881 121.223 -0.400 0.000 2.056 22 L HA -0.016 4.306 4.340 -0.030 0.000 0.207 22 L C 1.954 178.614 176.870 -0.350 0.000 1.078 22 L CA 1.381 56.031 54.840 -0.317 0.000 0.749 22 L CB -0.681 41.157 42.059 -0.368 0.000 0.901 22 L HN -0.169 nan 8.230 nan 0.000 0.433 23 V N 0.442 120.121 119.914 -0.391 0.000 2.515 23 V HA -0.183 3.919 4.120 -0.030 0.000 0.250 23 V C 2.864 178.862 176.094 -0.159 0.000 1.058 23 V CA 1.436 63.534 62.300 -0.337 0.000 1.064 23 V CB -1.187 30.451 31.823 -0.309 0.000 0.675 23 V HN 0.635 nan 8.190 nan 0.000 0.461 24 A N 0.002 122.774 122.820 -0.080 0.000 1.930 24 A HA -0.038 4.264 4.320 -0.030 0.000 0.217 24 A C 2.412 180.055 177.584 0.098 0.000 1.175 24 A CA 1.795 53.903 52.037 0.119 0.000 0.627 24 A CB -0.649 18.474 19.000 0.204 0.000 0.815 24 A HN 0.536 nan 8.150 nan 0.000 0.443 25 A N -0.687 122.134 122.820 0.002 0.000 1.933 25 A HA 0.013 4.315 4.320 -0.030 0.000 0.218 25 A C 2.025 179.586 177.584 -0.038 0.000 1.175 25 A CA 1.614 53.654 52.037 0.006 0.000 0.628 25 A CB -0.489 18.503 19.000 -0.012 0.000 0.814 25 A HN 0.389 nan 8.150 nan 0.000 0.444 26 L N -0.329 120.830 121.223 -0.106 0.000 1.994 26 L HA -0.107 4.215 4.340 -0.030 0.000 0.208 26 L C 2.954 179.787 176.870 -0.061 0.000 1.071 26 L CA 2.038 56.805 54.840 -0.121 0.000 0.745 26 L CB -1.213 40.703 42.059 -0.238 0.000 0.892 26 L HN 0.396 nan 8.230 nan 0.000 0.431 27 A N -1.275 121.496 122.820 -0.082 0.000 1.972 27 A HA -0.248 4.054 4.320 -0.030 0.000 0.219 27 A C 2.321 179.827 177.584 -0.131 0.000 1.169 27 A CA 1.705 53.669 52.037 -0.122 0.000 0.635 27 A CB -0.568 18.296 19.000 -0.227 0.000 0.810 27 A HN 0.542 nan 8.150 nan 0.000 0.446 28 E N -0.837 119.320 120.200 -0.071 0.000 2.106 28 E HA -0.160 4.172 4.350 -0.030 0.000 0.192 28 E C 1.885 178.482 176.600 -0.005 0.000 0.984 28 E CA 1.077 57.471 56.400 -0.009 0.000 0.806 28 E CB -0.170 29.590 29.700 0.101 0.000 0.750 28 E HN 0.637 nan 8.360 nan 0.000 0.458 29 M N -0.925 118.673 119.600 -0.004 0.000 2.632 29 M HA -0.030 4.433 4.480 -0.030 0.000 0.256 29 M C 1.022 177.330 176.300 0.015 0.000 1.080 29 M CA 1.386 56.691 55.300 0.009 0.000 1.084 29 M CB 0.348 32.952 32.600 0.008 0.000 1.439 29 M HN 0.378 nan 8.290 nan 0.000 0.509 30 G N -0.096 108.704 108.800 0.000 0.000 2.201 30 G HA2 -0.162 3.780 3.960 -0.030 0.000 0.212 30 G HA3 -0.162 3.780 3.960 -0.030 0.000 0.212 30 G C -0.258 174.659 174.900 0.028 0.000 0.994 30 G CA -0.361 44.743 45.100 0.007 0.000 0.644 30 G HN 0.298 nan 8.290 nan 0.000 0.508 31 K N 0.745 121.178 120.400 0.056 0.000 2.185 31 K HA 0.521 4.823 4.320 -0.030 0.000 0.271 31 K C 0.148 176.801 176.600 0.089 0.000 1.013 31 K CA -0.271 56.092 56.287 0.127 0.000 0.943 31 K CB 1.011 33.667 32.500 0.261 0.000 0.998 31 K HN 0.257 nan 8.250 nan 0.000 0.468 32 K N 1.352 121.820 120.400 0.113 0.000 2.268 32 K HA 0.316 4.618 4.320 -0.030 0.000 0.276 32 K C -0.538 176.140 176.600 0.130 0.000 1.080 32 K CA -0.378 55.951 56.287 0.069 0.000 0.910 32 K CB 0.987 33.507 32.500 0.032 0.000 1.163 32 K HN 0.164 nan 8.250 nan 0.000 0.465 33 V N 3.482 123.459 119.914 0.106 0.000 2.815 33 V HA 0.508 4.611 4.120 -0.030 0.000 0.314 33 V C -0.513 175.624 176.094 0.071 0.000 1.064 33 V CA -1.042 61.352 62.300 0.156 0.000 0.952 33 V CB 1.908 33.833 31.823 0.169 0.000 1.020 33 V HN 0.763 nan 8.190 nan 0.000 0.439 34 M N 4.100 123.745 119.600 0.075 0.000 2.326 34 M HA 0.656 5.118 4.480 -0.030 0.000 0.306 34 M C -1.840 174.466 176.300 0.010 0.000 1.054 34 M CA -0.384 54.911 55.300 -0.008 0.000 0.922 34 M CB 1.652 34.194 32.600 -0.096 0.000 1.632 34 M HN 0.573 nan 8.290 nan 0.000 0.436 35 I N 4.685 125.246 120.570 -0.015 0.000 2.377 35 I HA 0.441 4.593 4.170 -0.030 0.000 0.293 35 I C -0.976 175.106 176.117 -0.058 0.000 0.987 35 I CA -0.917 60.377 61.300 -0.009 0.000 1.185 35 I CB 2.038 40.032 38.000 -0.011 0.000 1.341 35 I HN 0.411 nan 8.210 nan 0.000 0.455 36 V N 5.670 125.532 119.914 -0.087 0.000 2.325 36 V HA 0.389 4.491 4.120 -0.030 0.000 0.280 36 V C 0.632 176.759 176.094 0.056 0.000 1.016 36 V CA -0.635 61.644 62.300 -0.036 0.000 0.818 36 V CB 1.168 32.943 31.823 -0.080 0.000 1.019 36 V HN 0.895 nan 8.190 nan 0.000 0.434 37 G N 2.313 111.139 108.800 0.044 0.000 2.442 37 G HA2 0.317 4.259 3.960 -0.030 0.000 0.249 37 G HA3 0.317 4.259 3.960 -0.030 0.000 0.249 37 G C 0.471 175.415 174.900 0.074 0.000 1.263 37 G CA -0.085 45.046 45.100 0.051 0.000 0.846 37 G HN 0.813 nan 8.290 nan 0.000 0.555 38 C N 1.300 120.644 119.300 0.073 0.000 3.525 38 C HA 0.218 4.660 4.460 -0.030 0.000 0.289 38 C C 0.422 175.457 174.990 0.076 0.000 1.496 38 C CA -0.838 58.220 59.018 0.066 0.000 1.804 38 C CB -0.662 27.118 27.740 0.066 0.000 2.708 38 C HN 0.744 nan 8.230 nan 0.000 0.642 39 D N 1.861 122.306 120.400 0.075 0.000 2.312 39 D HA 0.183 4.805 4.640 -0.030 0.000 0.252 39 D C -1.489 174.858 176.300 0.080 0.000 1.150 39 D CA -1.695 52.365 54.000 0.100 0.000 0.870 39 D CB 1.613 42.449 40.800 0.061 0.000 1.153 39 D HN 0.004 nan 8.370 nan 0.000 0.457 40 P HA -0.191 nan 4.420 nan 0.000 0.216 40 P C 1.163 178.488 177.300 0.041 0.000 1.154 40 P CA 1.502 64.640 63.100 0.064 0.000 0.865 40 P CB 0.196 31.951 31.700 0.091 0.000 0.789 41 K N -0.371 120.056 120.400 0.044 0.000 2.211 41 K HA -0.061 4.241 4.320 -0.030 0.000 0.204 41 K C 0.295 176.905 176.600 0.016 0.000 1.047 41 K CA 0.965 57.268 56.287 0.026 0.000 0.935 41 K CB -0.494 32.021 32.500 0.024 0.000 0.728 41 K HN 0.035 nan 8.250 nan 0.000 0.452 42 A N 2.402 125.234 122.820 0.018 0.000 2.301 42 A HA -0.113 4.189 4.320 -0.030 0.000 0.283 42 A C -0.156 177.430 177.584 0.003 0.000 1.419 42 A CA 1.013 53.056 52.037 0.009 0.000 0.730 42 A CB -1.775 17.226 19.000 0.002 0.000 1.161 42 A HN 0.724 nan 8.150 nan 0.000 0.356 43 D N -0.436 119.965 120.400 0.002 0.000 2.760 43 D HA 0.247 4.869 4.640 -0.030 0.000 0.314 43 D C 0.466 176.759 176.300 -0.013 0.000 1.464 43 D CA 0.489 54.485 54.000 -0.007 0.000 0.797 43 D CB -0.344 40.452 40.800 -0.007 0.000 1.149 43 D HN 0.266 nan 8.370 nan 0.000 0.455 44 S N -0.449 115.245 115.700 -0.010 0.000 2.535 44 S HA 0.013 4.465 4.470 -0.030 0.000 0.214 44 S C 1.645 176.228 174.600 -0.028 0.000 0.980 44 S CA 0.816 59.005 58.200 -0.017 0.000 0.907 44 S CB 0.517 63.715 63.200 -0.003 0.000 0.790 44 S HN 0.588 nan 8.310 nan 0.000 0.510 45 T N -1.099 113.440 114.554 -0.024 0.000 2.986 45 T HA 0.245 4.577 4.350 -0.030 0.000 0.264 45 T C 1.363 176.048 174.700 -0.024 0.000 0.964 45 T CA -0.388 61.696 62.100 -0.028 0.000 0.895 45 T CB -0.025 68.828 68.868 -0.025 0.000 1.163 45 T HN 0.084 nan 8.240 nan 0.000 0.517 46 R N 1.131 121.621 120.500 -0.017 0.000 2.139 46 R HA 0.085 4.407 4.340 -0.030 0.000 0.243 46 R C 1.992 178.301 176.300 0.015 0.000 1.145 46 R CA 1.607 57.705 56.100 -0.004 0.000 0.976 46 R CB -0.741 29.555 30.300 -0.005 0.000 0.866 46 R HN 0.403 nan 8.270 nan 0.000 0.449 47 L N -0.014 121.209 121.223 -0.001 0.000 2.313 47 L HA -0.058 4.264 4.340 -0.030 0.000 0.214 47 L C 1.985 178.883 176.870 0.046 0.000 1.119 47 L CA 0.391 55.244 54.840 0.022 0.000 0.809 47 L CB -0.239 41.798 42.059 -0.036 0.000 0.933 47 L HN 0.152 nan 8.230 nan 0.000 0.449 48 I N -0.065 120.503 120.570 -0.003 0.000 2.480 48 I HA -0.126 4.026 4.170 -0.030 0.000 0.251 48 I C 2.094 178.134 176.117 -0.128 0.000 1.124 48 I CA 1.427 62.717 61.300 -0.016 0.000 1.444 48 I CB -0.312 37.678 38.000 -0.017 0.000 1.098 48 I HN 0.259 nan 8.210 nan 0.000 0.428 49 L N -0.308 120.847 121.223 -0.113 0.000 2.607 49 L HA 0.089 4.412 4.340 -0.030 0.000 0.228 49 L C 0.153 176.935 176.870 -0.146 0.000 1.123 49 L CA 0.025 54.765 54.840 -0.167 0.000 0.890 49 L CB -0.297 41.720 42.059 -0.071 0.000 1.103 49 L HN 0.271 nan 8.230 nan 0.000 0.468 50 H N -0.260 118.805 119.070 -0.008 0.000 2.713 50 H HA -0.139 4.398 4.556 -0.032 0.000 0.311 50 H C 0.564 175.883 175.328 -0.015 0.000 1.175 50 H CA 0.529 56.567 56.048 -0.016 0.000 1.143 50 H CB -2.096 27.662 29.762 -0.008 0.000 1.434 50 H HN 0.483 nan 8.280 nan 0.000 0.418 51 S N -1.713 114.031 115.700 0.073 0.000 2.664 51 S HA 0.575 5.027 4.470 -0.030 0.000 0.304 51 S C 1.367 175.979 174.600 0.019 0.000 1.099 51 S CA -0.805 57.416 58.200 0.036 0.000 1.003 51 S CB 3.136 66.342 63.200 0.011 0.000 1.092 51 S HN 0.217 nan 8.310 nan 0.000 0.525 52 K N 0.877 121.284 120.400 0.011 0.000 1.963 52 K HA 0.211 4.513 4.320 -0.030 0.000 0.216 52 K C 0.543 177.142 176.600 -0.002 0.000 1.045 52 K CA 1.421 57.710 56.287 0.003 0.000 0.954 52 K CB -0.300 32.200 32.500 0.001 0.000 0.732 52 K HN 0.835 nan 8.250 nan 0.000 0.442 53 A N 1.073 123.891 122.820 -0.003 0.000 2.465 53 A HA 0.191 4.494 4.320 -0.030 0.000 0.292 53 A C -1.430 176.149 177.584 -0.009 0.000 1.041 53 A CA -0.666 51.367 52.037 -0.007 0.000 0.718 53 A CB 1.353 20.349 19.000 -0.007 0.000 1.266 53 A HN 0.249 nan 8.150 nan 0.000 0.403 54 Q N 2.067 121.860 119.800 -0.012 0.000 2.314 54 Q HA 0.168 4.490 4.340 -0.030 0.000 0.258 54 Q C -0.427 175.561 176.000 -0.020 0.000 0.954 54 Q CA -0.516 55.277 55.803 -0.017 0.000 0.890 54 Q CB 0.502 29.228 28.738 -0.019 0.000 1.210 54 Q HN 0.737 nan 8.270 nan 0.000 0.410 55 N N 2.717 121.402 118.700 -0.025 0.000 2.497 55 N HA 0.042 4.764 4.740 -0.030 0.000 0.268 55 N C -0.466 175.019 175.510 -0.041 0.000 1.171 55 N CA 0.224 53.255 53.050 -0.031 0.000 0.948 55 N CB 1.015 39.482 38.487 -0.034 0.000 1.069 55 N HN 0.628 nan 8.380 nan 0.000 0.460 56 T N -1.259 113.270 114.554 -0.042 0.000 2.909 56 T HA 0.360 4.692 4.350 -0.030 0.000 0.289 56 T C 1.879 176.532 174.700 -0.078 0.000 1.005 56 T CA -0.778 61.293 62.100 -0.049 0.000 1.084 56 T CB 0.655 69.503 68.868 -0.033 0.000 0.975 56 T HN 0.358 nan 8.240 nan 0.000 0.509 57 I N 0.982 121.491 120.570 -0.102 0.000 2.248 57 I HA -0.203 3.949 4.170 -0.030 0.000 0.248 57 I C 2.564 178.607 176.117 -0.123 0.000 1.107 57 I CA 1.487 62.689 61.300 -0.164 0.000 1.373 57 I CB -0.407 37.479 38.000 -0.190 0.000 1.055 57 I HN 0.646 nan 8.210 nan 0.000 0.418 58 M N 0.635 120.187 119.600 -0.079 0.000 2.086 58 M HA -0.208 4.254 4.480 -0.030 0.000 0.261 58 M C 2.107 178.375 176.300 -0.052 0.000 1.067 58 M CA 1.912 57.177 55.300 -0.058 0.000 1.116 58 M CB -0.288 32.288 32.600 -0.041 0.000 1.348 58 M HN 0.084 nan 8.290 nan 0.000 0.407 59 E N -0.705 119.466 120.200 -0.048 0.000 2.058 59 E HA -0.261 4.071 4.350 -0.030 0.000 0.194 59 E C 1.938 178.510 176.600 -0.047 0.000 0.997 59 E CA 1.920 58.296 56.400 -0.039 0.000 0.801 59 E CB -0.266 29.413 29.700 -0.035 0.000 0.746 59 E HN 0.513 nan 8.360 nan 0.000 0.450 60 M N 0.383 119.944 119.600 -0.065 0.000 2.086 60 M HA -0.139 4.323 4.480 -0.030 0.000 0.261 60 M C 2.461 178.720 176.300 -0.069 0.000 1.067 60 M CA 1.556 56.813 55.300 -0.071 0.000 1.116 60 M CB -0.233 32.307 32.600 -0.100 0.000 1.348 60 M HN 0.119 nan 8.290 nan 0.000 0.407 61 A N 0.322 123.093 122.820 -0.082 0.000 1.986 61 A HA -0.129 4.173 4.320 -0.030 0.000 0.220 61 A C 2.283 179.843 177.584 -0.040 0.000 1.171 61 A CA 2.010 54.008 52.037 -0.066 0.000 0.640 61 A CB -1.014 17.945 19.000 -0.067 0.000 0.811 61 A HN 0.538 nan 8.150 nan 0.000 0.451 62 A N -1.388 121.410 122.820 -0.036 0.000 2.167 62 A HA 0.136 4.438 4.320 -0.030 0.000 0.214 62 A C 1.809 179.380 177.584 -0.021 0.000 1.151 62 A CA 1.576 53.598 52.037 -0.025 0.000 0.735 62 A CB -0.185 18.802 19.000 -0.022 0.000 0.802 62 A HN 0.487 nan 8.150 nan 0.000 0.467 63 E N 0.276 120.460 120.200 -0.026 0.000 2.034 63 E HA 0.297 4.629 4.350 -0.030 0.000 0.192 63 E C 1.386 177.976 176.600 -0.016 0.000 0.963 63 E CA 1.061 57.449 56.400 -0.020 0.000 0.831 63 E CB -0.337 29.349 29.700 -0.023 0.000 0.801 63 E HN 0.319 nan 8.360 nan 0.000 0.463 64 A N 0.413 123.222 122.820 -0.018 0.000 3.051 64 A HA 0.458 4.760 4.320 -0.030 0.000 0.257 64 A C 1.306 178.885 177.584 -0.008 0.000 1.785 64 A CA 0.807 52.838 52.037 -0.010 0.000 1.420 64 A CB -1.656 17.339 19.000 -0.008 0.000 1.063 64 A HN 0.398 nan 8.150 nan 0.000 0.630 65 G N 0.655 109.450 108.800 -0.008 0.000 4.728 65 G HA2 -0.379 3.563 3.960 -0.030 0.000 0.233 65 G HA3 -0.379 3.563 3.960 -0.030 0.000 0.233 65 G C 0.839 175.735 174.900 -0.006 0.000 1.486 65 G CA 1.764 46.861 45.100 -0.005 0.000 1.349 65 G HN 2.027 nan 8.290 nan 0.000 0.779 66 T N -3.594 110.958 114.554 -0.004 0.000 2.778 66 T HA 0.615 4.947 4.350 -0.030 0.000 0.293 66 T C 1.128 175.826 174.700 -0.004 0.000 1.144 66 T CA 0.766 62.865 62.100 -0.002 0.000 1.010 66 T CB 1.471 70.344 68.868 0.008 0.000 1.325 66 T HN 1.640 nan 8.240 nan 0.000 0.515 67 V N -0.809 119.106 119.914 0.000 0.000 3.541 67 V HA 0.129 4.231 4.120 -0.030 0.000 0.272 67 V C 1.478 177.622 176.094 0.084 0.000 1.215 67 V CA 0.801 63.102 62.300 0.001 0.000 1.176 67 V CB -1.290 30.534 31.823 0.000 0.000 0.854 67 V HN 0.727 nan 8.190 nan 0.000 0.496 68 E N 0.545 120.789 120.200 0.073 0.000 2.122 68 E HA -0.060 4.272 4.350 -0.030 0.000 0.190 68 E C 1.719 178.377 176.600 0.096 0.000 0.977 68 E CA 1.227 57.683 56.400 0.094 0.000 0.820 68 E CB -0.392 29.343 29.700 0.057 0.000 0.770 68 E HN 0.629 nan 8.360 nan 0.000 0.462 69 D N 0.893 121.330 120.400 0.061 0.000 2.183 69 D HA -0.021 4.601 4.640 -0.030 0.000 0.203 69 D C 0.754 177.094 176.300 0.066 0.000 0.969 69 D CA 0.174 54.205 54.000 0.051 0.000 0.842 69 D CB 0.072 40.887 40.800 0.024 0.000 0.957 69 D HN 0.137 nan 8.370 nan 0.000 0.484 70 L N 2.260 123.512 121.223 0.049 0.000 2.653 70 L HA -0.094 4.228 4.340 -0.030 0.000 0.288 70 L C 0.947 177.914 176.870 0.162 0.000 1.243 70 L CA 0.667 55.515 54.840 0.012 0.000 0.906 70 L CB 0.116 42.047 42.059 -0.212 0.000 1.154 70 L HN -0.067 nan 8.230 nan 0.000 0.498 71 E N 2.537 122.803 120.200 0.110 0.000 2.277 71 E HA 0.083 4.415 4.350 -0.030 0.000 0.274 71 E C 0.595 177.345 176.600 0.251 0.000 1.022 71 E CA -0.652 55.847 56.400 0.165 0.000 0.853 71 E CB 2.154 31.902 29.700 0.080 0.000 1.086 71 E HN 0.444 nan 8.360 nan 0.000 0.397 72 L N 2.631 124.032 121.223 0.298 0.000 2.109 72 L HA -0.146 4.176 4.340 -0.030 0.000 0.207 72 L C 1.968 178.925 176.870 0.145 0.000 1.086 72 L CA 1.791 56.817 54.840 0.311 0.000 0.760 72 L CB -0.272 41.872 42.059 0.142 0.000 0.910 72 L HN 0.574 nan 8.230 nan 0.000 0.437 73 E N -2.055 118.195 120.200 0.083 0.000 2.478 73 E HA -0.147 4.185 4.350 -0.030 0.000 0.198 73 E C 0.664 177.280 176.600 0.027 0.000 1.046 73 E CA 0.938 57.363 56.400 0.041 0.000 0.870 73 E CB -0.206 29.509 29.700 0.025 0.000 0.818 73 E HN 0.470 nan 8.360 nan 0.000 0.527 74 D N 0.366 120.785 120.400 0.031 0.000 2.366 74 D HA 0.025 4.647 4.640 -0.030 0.000 0.205 74 D C 1.726 178.012 176.300 -0.023 0.000 1.022 74 D CA 0.241 54.241 54.000 -0.000 0.000 0.868 74 D CB 0.683 41.478 40.800 -0.008 0.000 0.953 74 D HN 0.101 nan 8.370 nan 0.000 0.514 75 V N 0.386 120.292 119.914 -0.013 0.000 2.672 75 V HA 0.163 4.265 4.120 -0.030 0.000 0.242 75 V C 0.912 177.001 176.094 -0.008 0.000 1.059 75 V CA 0.190 62.459 62.300 -0.052 0.000 1.081 75 V CB 0.633 32.379 31.823 -0.127 0.000 0.752 75 V HN 0.087 nan 8.190 nan 0.000 0.472 76 L N 2.425 123.665 121.223 0.029 0.000 2.280 76 L HA 0.474 4.796 4.340 -0.030 0.000 0.287 76 L C -0.711 176.157 176.870 -0.005 0.000 1.023 76 L CA -0.403 54.444 54.840 0.011 0.000 0.819 76 L CB 0.624 42.696 42.059 0.021 0.000 1.212 76 L HN 0.075 nan 8.230 nan 0.000 0.420 77 K N 4.409 124.798 120.400 -0.018 0.000 2.203 77 K HA 0.760 5.063 4.320 -0.030 0.000 0.251 77 K C -0.803 175.776 176.600 -0.034 0.000 0.944 77 K CA -0.592 55.681 56.287 -0.024 0.000 0.829 77 K CB 2.088 34.572 32.500 -0.027 0.000 1.125 77 K HN 0.565 nan 8.250 nan 0.000 0.430 78 A N 0.848 123.646 122.820 -0.038 0.000 2.337 78 A HA 0.855 5.157 4.320 -0.030 0.000 0.331 78 A C 0.172 177.722 177.584 -0.057 0.000 1.137 78 A CA -0.015 51.995 52.037 -0.046 0.000 0.807 78 A CB 1.505 20.479 19.000 -0.043 0.000 1.250 78 A HN 0.738 nan 8.150 nan 0.000 0.468 79 G N -0.799 107.962 108.800 -0.066 0.000 3.310 79 G HA2 0.433 4.375 3.960 -0.030 0.000 0.174 79 G HA3 0.433 4.375 3.960 -0.030 0.000 0.174 79 G C -0.613 174.258 174.900 -0.049 0.000 1.097 79 G CA -0.334 44.716 45.100 -0.083 0.000 0.795 79 G HN 0.862 nan 8.290 nan 0.000 0.670 80 Y N 1.586 121.798 120.300 -0.146 0.000 2.788 80 Y HA 0.291 4.815 4.550 -0.044 0.000 0.341 80 Y C 1.547 177.415 175.900 -0.052 0.000 1.258 80 Y CA 1.173 59.224 58.100 -0.083 0.000 1.503 80 Y CB 0.441 38.868 38.460 -0.056 0.000 1.325 80 Y HN 1.441 nan 8.280 nan 0.000 0.614 81 G N 2.807 111.045 108.800 -0.937 0.000 2.225 81 G HA2 -0.182 3.760 3.960 -0.030 0.000 0.272 81 G HA3 -0.182 3.760 3.960 -0.030 0.000 0.272 81 G C 1.195 175.904 174.900 -0.319 0.000 0.996 81 G CA 1.219 45.880 45.100 -0.731 0.000 0.710 81 G HN 2.240 nan 8.290 nan 0.000 0.522 82 G N -2.696 105.979 108.800 -0.209 0.000 2.179 82 G HA2 -0.087 3.855 3.960 -0.030 0.000 0.260 82 G HA3 -0.087 3.855 3.960 -0.030 0.000 0.260 82 G C 0.559 175.402 174.900 -0.095 0.000 0.977 82 G CA 0.517 45.545 45.100 -0.119 0.000 0.641 82 G HN 1.651 nan 8.290 nan 0.000 0.533 83 V N 1.958 121.807 119.914 -0.108 0.000 2.509 83 V HA 0.131 4.233 4.120 -0.030 0.000 0.297 83 V C 1.144 177.207 176.094 -0.051 0.000 1.014 83 V CA 0.639 62.900 62.300 -0.066 0.000 1.127 83 V CB 0.651 32.438 31.823 -0.059 0.000 0.925 83 V HN 0.369 nan 8.190 nan 0.000 0.480 84 K N 3.819 124.193 120.400 -0.043 0.000 2.185 84 K HA 0.579 4.881 4.320 -0.030 0.000 0.271 84 K C -0.745 175.828 176.600 -0.045 0.000 1.013 84 K CA -0.433 55.826 56.287 -0.047 0.000 0.943 84 K CB 1.146 33.612 32.500 -0.056 0.000 0.998 84 K HN 0.684 nan 8.250 nan 0.000 0.468 85 C N 1.642 120.916 119.300 -0.042 0.000 2.686 85 C HA 0.589 5.031 4.460 -0.030 0.000 0.318 85 C C -0.564 174.407 174.990 -0.031 0.000 1.160 85 C CA -0.954 58.041 59.018 -0.037 0.000 1.396 85 C CB 1.103 28.823 27.740 -0.035 0.000 1.924 85 C HN 0.691 nan 8.230 nan 0.000 0.471 86 V N -0.232 119.666 119.914 -0.026 0.000 2.971 86 V HA 0.774 4.876 4.120 -0.030 0.000 0.309 86 V C -1.246 174.845 176.094 -0.005 0.000 1.130 86 V CA -0.402 61.889 62.300 -0.015 0.000 0.964 86 V CB 2.192 34.014 31.823 -0.002 0.000 1.029 86 V HN 0.767 nan 8.190 nan 0.000 0.427 87 E N 1.834 122.029 120.200 -0.009 0.000 2.191 87 E HA 0.490 4.822 4.350 -0.030 0.000 0.263 87 E C 0.437 177.034 176.600 -0.004 0.000 0.881 87 E CA -0.387 56.012 56.400 -0.002 0.000 0.757 87 E CB 2.228 31.922 29.700 -0.010 0.000 1.147 87 E HN 0.814 nan 8.360 nan 0.000 0.414 88 S N 1.637 117.346 115.700 0.015 0.000 2.355 88 S HA 0.029 4.481 4.470 -0.030 0.000 0.222 88 S C 1.089 175.679 174.600 -0.016 0.000 1.031 88 S CA 0.857 59.061 58.200 0.007 0.000 0.993 88 S CB -0.206 63.008 63.200 0.023 0.000 0.859 88 S HN 0.872 nan 8.310 nan 0.000 0.453 89 G N 0.023 108.817 108.800 -0.009 0.000 2.681 89 G HA2 0.286 4.228 3.960 -0.030 0.000 0.220 89 G HA3 0.286 4.228 3.960 -0.030 0.000 0.220 89 G C -0.204 174.686 174.900 -0.016 0.000 1.353 89 G CA -0.530 44.563 45.100 -0.012 0.000 0.872 89 G HN 1.159 nan 8.290 nan 0.000 0.557 90 G N -0.990 107.800 108.800 -0.016 0.000 2.623 90 G HA2 0.891 4.833 3.960 -0.030 0.000 0.290 90 G HA3 0.891 4.833 3.960 -0.030 0.000 0.290 90 G C -2.845 172.046 174.900 -0.015 0.000 1.437 90 G CA 0.305 45.392 45.100 -0.022 0.000 0.798 90 G HN 0.897 nan 8.290 nan 0.000 0.488 91 P HA 0.258 nan 4.420 nan 0.000 0.275 91 P C -0.613 176.688 177.300 0.002 0.000 1.270 91 P CA -0.223 62.871 63.100 -0.010 0.000 0.791 91 P CB 0.896 32.589 31.700 -0.012 0.000 1.089 92 E N 0.379 120.581 120.200 0.003 0.000 2.354 92 E HA 0.214 4.546 4.350 -0.030 0.000 0.269 92 E C -1.981 174.629 176.600 0.015 0.000 1.036 92 E CA -1.809 54.596 56.400 0.008 0.000 0.876 92 E CB -0.715 28.988 29.700 0.005 0.000 1.009 92 E HN 0.265 nan 8.360 nan 0.000 0.416 93 P HA -0.060 nan 4.420 nan 0.000 0.257 93 P C 0.591 177.906 177.300 0.025 0.000 1.162 93 P CA 1.378 64.495 63.100 0.027 0.000 0.762 93 P CB 0.260 31.975 31.700 0.025 0.000 0.753 94 G N 1.769 110.588 108.800 0.031 0.000 2.195 94 G HA2 -0.218 3.724 3.960 -0.030 0.000 0.246 94 G HA3 -0.218 3.724 3.960 -0.030 0.000 0.246 94 G C 0.051 174.965 174.900 0.023 0.000 0.984 94 G CA -0.113 45.003 45.100 0.028 0.000 0.633 94 G HN 0.519 nan 8.290 nan 0.000 0.525 95 V N 1.636 121.561 119.914 0.019 0.000 2.304 95 V HA 0.682 4.784 4.120 -0.030 0.000 0.269 95 V C 1.237 177.338 176.094 0.012 0.000 1.036 95 V CA 0.419 62.727 62.300 0.013 0.000 0.840 95 V CB 0.095 31.922 31.823 0.008 0.000 1.036 95 V HN 1.994 nan 8.190 nan 0.000 0.466 96 G N 3.415 112.224 108.800 0.014 0.000 2.698 96 G HA2 -0.254 3.689 3.960 -0.030 0.000 0.233 96 G HA3 -0.254 3.689 3.960 -0.030 0.000 0.233 96 G C 0.184 175.093 174.900 0.016 0.000 1.352 96 G CA -0.246 44.861 45.100 0.010 0.000 0.879 96 G HN 1.014 nan 8.290 nan 0.000 0.567 97 C N 1.332 120.634 119.300 0.002 0.000 2.629 97 C HA 0.575 5.017 4.460 -0.030 0.000 0.410 97 C C 2.264 177.234 174.990 -0.035 0.000 1.339 97 C CA 0.779 59.796 59.018 -0.002 0.000 1.810 97 C CB -0.398 27.321 27.740 -0.035 0.000 2.549 97 C HN 1.881 nan 8.230 nan 0.000 0.589 98 A N 4.332 127.169 122.820 0.028 0.000 2.019 98 A HA 0.072 4.374 4.320 -0.030 0.000 0.219 98 A C 1.901 179.380 177.584 -0.175 0.000 1.164 98 A CA 1.776 53.839 52.037 0.043 0.000 0.644 98 A CB -0.543 18.605 19.000 0.247 0.000 0.805 98 A HN 1.260 nan 8.150 nan 0.000 0.449 99 G N -0.514 107.909 108.800 -0.630 0.000 3.523 99 G HA2 0.243 4.185 3.960 -0.030 0.000 0.270 99 G HA3 0.243 4.185 3.960 -0.030 0.000 0.270 99 G C 1.105 175.682 174.900 -0.537 0.000 1.134 99 G CA 0.330 44.772 45.100 -1.097 0.000 0.825 99 G HN 0.717 nan 8.290 nan 0.000 0.534 100 R N -0.773 119.553 120.500 -0.291 0.000 2.236 100 R HA 0.130 4.452 4.340 -0.030 0.000 0.208 100 R C 2.253 178.479 176.300 -0.123 0.000 1.036 100 R CA 0.919 56.914 56.100 -0.175 0.000 1.001 100 R CB -0.440 29.796 30.300 -0.107 0.000 0.896 100 R HN 0.061 nan 8.270 nan 0.000 0.464 101 G N 1.447 110.178 108.800 -0.115 0.000 2.485 101 G HA2 -0.239 3.703 3.960 -0.030 0.000 0.221 101 G HA3 -0.239 3.703 3.960 -0.030 0.000 0.221 101 G C 1.416 176.289 174.900 -0.044 0.000 1.115 101 G CA 1.117 46.177 45.100 -0.066 0.000 0.751 101 G HN 0.226 nan 8.290 nan 0.000 0.567 102 V N 1.063 120.936 119.914 -0.069 0.000 2.343 102 V HA -0.180 3.922 4.120 -0.030 0.000 0.247 102 V C 2.723 178.811 176.094 -0.010 0.000 1.051 102 V CA 1.556 63.839 62.300 -0.028 0.000 1.036 102 V CB -0.608 31.171 31.823 -0.073 0.000 0.654 102 V HN 0.428 nan 8.190 nan 0.000 0.451 103 I N 0.613 121.158 120.570 -0.042 0.000 2.226 103 I HA -0.225 3.927 4.170 -0.030 0.000 0.245 103 I C 2.634 178.762 176.117 0.018 0.000 1.100 103 I CA 1.943 63.229 61.300 -0.024 0.000 1.374 103 I CB -0.857 37.119 38.000 -0.041 0.000 1.057 103 I HN 0.290 nan 8.210 nan 0.000 0.413 104 T N 0.770 115.333 114.554 0.015 0.000 2.737 104 T HA -0.128 4.204 4.350 -0.030 0.000 0.265 104 T C 2.110 176.864 174.700 0.090 0.000 1.038 104 T CA 1.518 63.640 62.100 0.038 0.000 1.144 104 T CB -0.295 68.574 68.868 0.002 0.000 0.866 104 T HN 0.479 nan 8.240 nan 0.000 0.434 105 A N 1.166 124.037 122.820 0.085 0.000 1.877 105 A HA -0.032 4.270 4.320 -0.030 0.000 0.216 105 A C 2.299 180.034 177.584 0.252 0.000 1.186 105 A CA 1.291 53.416 52.037 0.148 0.000 0.620 105 A CB -0.825 18.249 19.000 0.123 0.000 0.822 105 A HN 0.507 nan 8.150 nan 0.000 0.443 106 I N -0.051 120.652 120.570 0.222 0.000 2.142 106 I HA -0.288 3.864 4.170 -0.030 0.000 0.240 106 I C 2.168 178.422 176.117 0.228 0.000 1.078 106 I CA 1.475 62.937 61.300 0.269 0.000 1.343 106 I CB -0.605 37.480 38.000 0.141 0.000 1.046 106 I HN 0.304 nan 8.210 nan 0.000 0.405 107 N N 0.819 119.609 118.700 0.149 0.000 2.137 107 N HA -0.245 4.477 4.740 -0.030 0.000 0.190 107 N C 1.711 177.321 175.510 0.166 0.000 1.017 107 N CA 1.495 54.617 53.050 0.121 0.000 0.859 107 N CB -0.601 37.934 38.487 0.081 0.000 1.002 107 N HN 0.352 nan 8.380 nan 0.000 0.428 108 F N 1.317 121.309 119.950 0.069 0.000 2.128 108 F HA 0.027 4.535 4.527 -0.031 0.000 0.295 108 F C 1.990 177.839 175.800 0.082 0.000 1.100 108 F CA 0.911 58.946 58.000 0.058 0.000 1.260 108 F CB -0.292 38.731 39.000 0.039 0.000 1.009 108 F HN -0.080 nan 8.300 nan 0.000 0.476 109 L N 0.204 121.578 121.223 0.252 0.000 2.191 109 L HA -0.184 4.138 4.340 -0.030 0.000 0.212 109 L C 2.289 179.249 176.870 0.150 0.000 1.103 109 L CA 1.312 56.218 54.840 0.110 0.000 0.769 109 L CB -0.734 41.412 42.059 0.146 0.000 0.908 109 L HN 0.267 nan 8.230 nan 0.000 0.438 110 E N 0.271 120.608 120.200 0.228 0.000 2.006 110 E HA -0.218 4.114 4.350 -0.030 0.000 0.192 110 E C 2.050 178.655 176.600 0.008 0.000 0.993 110 E CA 1.233 57.726 56.400 0.155 0.000 0.808 110 E CB -0.091 29.647 29.700 0.064 0.000 0.764 110 E HN 0.490 nan 8.360 nan 0.000 0.449 111 E N 0.843 121.003 120.200 -0.067 0.000 2.114 111 E HA -0.204 4.128 4.350 -0.030 0.000 0.199 111 E C 1.674 178.161 176.600 -0.188 0.000 1.008 111 E CA 1.082 57.410 56.400 -0.120 0.000 0.810 111 E CB 0.017 29.635 29.700 -0.136 0.000 0.739 111 E HN 0.166 nan 8.360 nan 0.000 0.456 112 E N -0.477 119.521 120.200 -0.337 0.000 2.512 112 E HA -0.004 4.328 4.350 -0.030 0.000 0.195 112 E C 1.190 177.694 176.600 -0.160 0.000 1.083 112 E CA 0.666 56.871 56.400 -0.324 0.000 0.873 112 E CB 0.238 29.596 29.700 -0.570 0.000 0.897 112 E HN 0.425 nan 8.360 nan 0.000 0.514 113 G N 1.333 110.086 108.800 -0.077 0.000 2.186 113 G HA2 -0.428 3.514 3.960 -0.030 0.000 0.266 113 G HA3 -0.428 3.514 3.960 -0.030 0.000 0.266 113 G C 1.313 176.206 174.900 -0.012 0.000 0.982 113 G CA 0.913 46.004 45.100 -0.015 0.000 0.670 113 G HN 0.488 nan 8.290 nan 0.000 0.533 114 A N -0.417 122.359 122.820 -0.074 0.000 1.927 114 A HA -0.072 4.230 4.320 -0.030 0.000 0.220 114 A C 1.892 179.368 177.584 -0.179 0.000 1.185 114 A CA 2.239 54.174 52.037 -0.170 0.000 0.639 114 A CB -0.574 18.245 19.000 -0.301 0.000 0.820 114 A HN 0.875 nan 8.150 nan 0.000 0.451 115 Y N -0.513 119.774 120.300 -0.022 0.000 2.616 115 Y HA 0.032 4.563 4.550 -0.031 0.000 0.296 115 Y C 1.904 177.789 175.900 -0.025 0.000 1.154 115 Y CA 1.265 59.355 58.100 -0.018 0.000 1.325 115 Y CB -0.050 38.407 38.460 -0.006 0.000 1.007 115 Y HN 0.385 nan 8.280 nan 0.000 0.542 116 E N -0.960 119.293 120.200 0.089 0.000 2.511 116 E HA 0.004 4.336 4.350 -0.030 0.000 0.209 116 E C -0.115 176.490 176.600 0.009 0.000 0.986 116 E CA 0.034 56.459 56.400 0.042 0.000 0.974 116 E CB 0.316 30.034 29.700 0.030 0.000 1.030 116 E HN 0.121 nan 8.360 nan 0.000 0.490 117 D N 1.540 121.936 120.400 -0.007 0.000 2.558 117 D HA 0.048 4.670 4.640 -0.030 0.000 0.221 117 D C -0.956 175.332 176.300 -0.020 0.000 1.143 117 D CA 0.002 53.990 54.000 -0.020 0.000 1.010 117 D CB -0.335 40.445 40.800 -0.033 0.000 1.068 117 D HN -0.146 nan 8.370 nan 0.000 0.511 118 D N 1.817 122.209 120.400 -0.013 0.000 3.437 118 D HA -0.169 4.453 4.640 -0.030 0.000 0.243 118 D C -1.573 174.721 176.300 -0.009 0.000 1.104 118 D CA 0.457 54.450 54.000 -0.012 0.000 1.009 118 D CB -0.620 40.171 40.800 -0.015 0.000 0.937 118 D HN 0.272 nan 8.370 nan 0.000 0.417 119 L N 2.257 123.477 121.223 -0.006 0.000 2.464 119 L HA 0.392 4.714 4.340 -0.030 0.000 0.266 119 L C 0.893 177.753 176.870 -0.016 0.000 0.965 119 L CA -0.416 54.427 54.840 0.005 0.000 0.833 119 L CB 2.037 44.101 42.059 0.009 0.000 1.296 119 L HN -0.016 nan 8.230 nan 0.000 0.405 120 D N 1.979 122.380 120.400 0.001 0.000 2.379 120 D HA 0.194 4.816 4.640 -0.030 0.000 0.218 120 D C -0.338 175.744 176.300 -0.362 0.000 1.006 120 D CA 1.212 55.128 54.000 -0.141 0.000 0.893 120 D CB 0.746 41.530 40.800 -0.027 0.000 1.019 120 D HN 0.204 nan 8.370 nan 0.000 0.503 121 F N -0.100 119.853 119.950 0.005 0.000 2.613 121 F HA 0.411 4.929 4.527 -0.016 0.000 0.310 121 F C -0.425 175.334 175.800 -0.070 0.000 1.085 121 F CA -1.021 56.944 58.000 -0.058 0.000 0.945 121 F CB 2.271 41.295 39.000 0.041 0.000 1.298 121 F HN -0.450 nan 8.300 nan 0.000 0.455 122 V N 2.397 122.309 119.914 -0.002 0.000 2.709 122 V HA 0.513 4.615 4.120 -0.030 0.000 0.308 122 V C -1.344 174.590 176.094 -0.265 0.000 1.062 122 V CA -0.963 61.295 62.300 -0.071 0.000 0.901 122 V CB 2.187 33.981 31.823 -0.048 0.000 1.003 122 V HN 0.535 nan 8.190 nan 0.000 0.425 123 F N 3.380 123.264 119.950 -0.111 0.000 2.539 123 F HA 0.580 5.090 4.527 -0.028 0.000 0.328 123 F C -0.574 175.133 175.800 -0.155 0.000 1.148 123 F CA -0.586 57.392 58.000 -0.037 0.000 0.940 123 F CB 1.559 40.558 39.000 -0.001 0.000 1.194 123 F HN 0.362 nan 8.300 nan 0.000 0.438 124 Y N 1.558 121.997 120.300 0.232 0.000 2.313 124 Y HA 0.279 4.812 4.550 -0.029 0.000 0.332 124 Y C 0.175 176.139 175.900 0.108 0.000 1.071 124 Y CA -0.640 57.541 58.100 0.136 0.000 1.169 124 Y CB 0.800 39.315 38.460 0.091 0.000 1.192 124 Y HN 0.391 nan 8.280 nan 0.000 0.487 125 D N 3.375 123.873 120.400 0.164 0.000 2.443 125 D HA 0.389 5.011 4.640 -0.030 0.000 0.221 125 D C -1.283 175.023 176.300 0.009 0.000 1.097 125 D CA -0.103 53.942 54.000 0.076 0.000 0.865 125 D CB 0.493 41.320 40.800 0.044 0.000 1.034 125 D HN 0.226 nan 8.370 nan 0.000 0.511 126 V N 3.905 123.736 119.914 -0.138 0.000 2.628 126 V HA 0.407 4.509 4.120 -0.030 0.000 0.306 126 V C 0.601 176.543 176.094 -0.254 0.000 1.045 126 V CA -1.024 61.109 62.300 -0.278 0.000 0.905 126 V CB 1.759 33.113 31.823 -0.781 0.000 0.997 126 V HN 0.399 nan 8.190 nan 0.000 0.436 127 L N 2.682 123.875 121.223 -0.051 0.000 2.417 127 L HA 0.580 4.902 4.340 -0.030 0.000 0.268 127 L C 1.119 177.955 176.870 -0.056 0.000 1.158 127 L CA 0.271 55.081 54.840 -0.050 0.000 0.819 127 L CB 1.034 43.053 42.059 -0.067 0.000 1.112 127 L HN 0.910 nan 8.230 nan 0.000 0.458 128 G N 0.248 109.039 108.800 -0.015 0.000 4.379 128 G HA2 0.075 4.017 3.960 -0.030 0.000 0.290 128 G HA3 0.075 4.017 3.960 -0.030 0.000 0.290 128 G C 0.367 175.247 174.900 -0.032 0.000 1.065 128 G CA -0.270 44.873 45.100 0.072 0.000 0.833 128 G HN 0.662 nan 8.290 nan 0.000 0.512 129 D N 0.243 120.557 120.400 -0.143 0.000 2.224 129 D HA -0.031 4.591 4.640 -0.030 0.000 0.205 129 D C 1.206 177.450 176.300 -0.094 0.000 0.965 129 D CA 1.315 55.255 54.000 -0.099 0.000 0.852 129 D CB 0.729 41.448 40.800 -0.134 0.000 0.947 129 D HN 0.397 nan 8.370 nan 0.000 0.494 130 V N -2.091 117.706 119.914 -0.195 0.000 2.888 130 V HA 0.500 4.602 4.120 -0.030 0.000 0.309 130 V C -0.493 175.572 176.094 -0.048 0.000 1.114 130 V CA -0.996 61.245 62.300 -0.099 0.000 0.940 130 V CB 2.558 34.336 31.823 -0.075 0.000 1.021 130 V HN -0.247 nan 8.190 nan 0.000 0.426 131 V N 3.019 122.963 119.914 0.050 0.000 2.266 131 V HA 0.628 4.730 4.120 -0.030 0.000 0.266 131 V C 0.100 176.288 176.094 0.156 0.000 1.036 131 V CA 0.072 62.451 62.300 0.133 0.000 0.828 131 V CB -0.137 31.722 31.823 0.061 0.000 1.081 131 V HN 1.335 nan 8.190 nan 0.000 0.449 132 C N 0.256 119.698 119.300 0.237 0.000 3.311 132 C HA 0.964 5.406 4.460 -0.030 0.000 0.325 132 C C 1.070 176.192 174.990 0.221 0.000 1.352 132 C CA -0.231 58.906 59.018 0.198 0.000 1.308 132 C CB 1.098 28.931 27.740 0.156 0.000 1.619 132 C HN 1.418 nan 8.230 nan 0.000 0.469 133 G N 1.351 110.229 108.800 0.130 0.000 2.634 133 G HA2 0.057 3.999 3.960 -0.030 0.000 0.309 133 G HA3 0.057 3.999 3.960 -0.030 0.000 0.309 133 G C 1.123 176.019 174.900 -0.007 0.000 1.265 133 G CA 1.193 46.328 45.100 0.058 0.000 0.998 133 G HN 2.425 nan 8.290 nan 0.000 0.551 134 G N -1.048 107.669 108.800 -0.139 0.000 2.448 134 G HA2 0.126 4.068 3.960 -0.030 0.000 0.219 134 G HA3 0.126 4.068 3.960 -0.030 0.000 0.219 134 G C 1.632 176.379 174.900 -0.256 0.000 1.127 134 G CA 1.634 46.584 45.100 -0.250 0.000 0.766 134 G HN 0.444 nan 8.290 nan 0.000 0.552 135 F N 1.511 121.491 119.950 0.050 0.000 2.146 135 F HA 0.131 4.639 4.527 -0.031 0.000 0.298 135 F C 2.854 178.759 175.800 0.175 0.000 1.096 135 F CA 0.867 58.920 58.000 0.089 0.000 1.275 135 F CB -0.368 38.696 39.000 0.107 0.000 1.008 135 F HN 0.207 nan 8.300 nan 0.000 0.480 136 A N -0.388 122.608 122.820 0.293 0.000 2.238 136 A HA -0.013 4.289 4.320 -0.030 0.000 0.208 136 A C 2.152 179.765 177.584 0.047 0.000 1.177 136 A CA 0.292 52.450 52.037 0.202 0.000 0.804 136 A CB -0.713 18.400 19.000 0.190 0.000 0.823 136 A HN 0.319 nan 8.150 nan 0.000 0.482 137 M N 0.564 120.165 119.600 0.001 0.000 2.080 137 M HA -0.097 4.366 4.480 -0.030 0.000 0.260 137 M C -1.075 175.137 176.300 -0.148 0.000 1.068 137 M CA 2.047 57.286 55.300 -0.100 0.000 1.109 137 M CB -1.383 31.153 32.600 -0.107 0.000 1.342 137 M HN 0.120 nan 8.290 nan 0.000 0.405 138 P HA -0.092 nan 4.420 nan 0.000 0.219 138 P C 1.463 178.675 177.300 -0.147 0.000 1.146 138 P CA 1.306 64.282 63.100 -0.206 0.000 0.808 138 P CB -0.056 31.520 31.700 -0.207 0.000 0.779 139 I N -1.440 119.065 120.570 -0.109 0.000 2.270 139 I HA -0.121 4.031 4.170 -0.030 0.000 0.239 139 I C 2.680 178.549 176.117 -0.414 0.000 1.080 139 I CA 0.764 61.961 61.300 -0.172 0.000 1.383 139 I CB -0.350 37.585 38.000 -0.108 0.000 1.097 139 I HN -0.217 nan 8.210 nan 0.000 0.420 140 R N 1.340 121.414 120.500 -0.711 0.000 2.115 140 R HA -0.223 4.099 4.340 -0.030 0.000 0.239 140 R C 1.564 177.516 176.300 -0.582 0.000 1.133 140 R CA 1.913 57.278 56.100 -1.225 0.000 0.935 140 R CB -0.163 29.651 30.300 -0.809 0.000 0.853 140 R HN 0.228 nan 8.270 nan 0.000 0.433 141 E N 0.630 120.626 120.200 -0.340 0.000 2.485 141 E HA -0.098 4.234 4.350 -0.030 0.000 0.194 141 E C -0.165 176.329 176.600 -0.176 0.000 1.098 141 E CA 0.094 56.368 56.400 -0.210 0.000 0.878 141 E CB -0.672 28.928 29.700 -0.167 0.000 0.939 141 E HN 0.479 nan 8.360 nan 0.000 0.503 142 N N 1.333 119.920 118.700 -0.188 0.000 2.727 142 N HA -0.200 4.522 4.740 -0.030 0.000 0.249 142 N C 0.503 175.942 175.510 -0.119 0.000 1.048 142 N CA 0.117 53.090 53.050 -0.128 0.000 0.714 142 N CB -0.142 38.290 38.487 -0.092 0.000 0.959 142 N HN 0.024 nan 8.380 nan 0.000 0.544 143 K N -0.634 119.675 120.400 -0.152 0.000 2.361 143 K HA 0.181 4.483 4.320 -0.030 0.000 0.196 143 K C 0.542 177.105 176.600 -0.062 0.000 1.039 143 K CA 0.799 56.990 56.287 -0.161 0.000 1.001 143 K CB 0.609 32.932 32.500 -0.295 0.000 0.795 143 K HN 0.413 nan 8.250 nan 0.000 0.495 144 A N 1.877 124.674 122.820 -0.037 0.000 2.402 144 A HA 0.301 4.603 4.320 -0.030 0.000 0.291 144 A C 0.523 178.126 177.584 0.031 0.000 1.051 144 A CA -0.643 51.441 52.037 0.078 0.000 0.716 144 A CB 1.122 20.219 19.000 0.162 0.000 1.223 144 A HN 0.021 nan 8.150 nan 0.000 0.425 145 Q N 1.376 121.191 119.800 0.025 0.000 2.376 145 Q HA 0.095 4.417 4.340 -0.030 0.000 0.206 145 Q C -0.397 175.593 176.000 -0.017 0.000 0.921 145 Q CA 0.787 56.588 55.803 -0.003 0.000 0.911 145 Q CB 0.445 29.177 28.738 -0.010 0.000 1.032 145 Q HN 0.813 nan 8.270 nan 0.000 0.510 146 E N 1.634 121.836 120.200 0.002 0.000 2.073 146 E HA 0.350 4.682 4.350 -0.030 0.000 0.269 146 E C -0.768 175.747 176.600 -0.142 0.000 0.917 146 E CA -0.379 55.977 56.400 -0.073 0.000 0.757 146 E CB 1.245 30.990 29.700 0.076 0.000 1.111 146 E HN 0.069 nan 8.360 nan 0.000 0.410 147 I N 3.387 123.797 120.570 -0.266 0.000 2.353 147 I HA 0.253 4.406 4.170 -0.030 0.000 0.293 147 I C -0.507 175.359 176.117 -0.418 0.000 0.992 147 I CA -0.694 60.510 61.300 -0.161 0.000 1.268 147 I CB 0.078 38.014 38.000 -0.106 0.000 1.387 147 I HN 0.445 nan 8.210 nan 0.000 0.478 148 Y N 5.893 126.315 120.300 0.203 0.000 2.331 148 Y HA 0.521 5.065 4.550 -0.010 0.000 0.334 148 Y C 0.219 176.227 175.900 0.181 0.000 0.960 148 Y CA -0.632 57.573 58.100 0.175 0.000 1.130 148 Y CB 1.755 40.331 38.460 0.193 0.000 1.164 148 Y HN 0.328 nan 8.280 nan 0.000 0.458 149 I N 4.163 124.874 120.570 0.235 0.000 2.336 149 I HA 0.344 4.496 4.170 -0.030 0.000 0.292 149 I C -0.538 175.682 176.117 0.172 0.000 0.991 149 I CA -0.989 60.427 61.300 0.194 0.000 1.227 149 I CB 1.161 39.232 38.000 0.118 0.000 1.366 149 I HN 0.250 nan 8.210 nan 0.000 0.466 150 V N 6.113 126.121 119.914 0.156 0.000 2.465 150 V HA 0.394 4.496 4.120 -0.030 0.000 0.279 150 V C 0.201 176.348 176.094 0.089 0.000 1.045 150 V CA -0.181 62.187 62.300 0.113 0.000 0.938 150 V CB 1.072 32.950 31.823 0.092 0.000 0.986 150 V HN 1.059 nan 8.190 nan 0.000 0.467 151 C N 2.512 121.855 119.300 0.072 0.000 3.336 151 C HA 0.991 5.433 4.460 -0.030 0.000 0.339 151 C C -0.237 174.782 174.990 0.048 0.000 1.468 151 C CA -0.362 58.693 59.018 0.060 0.000 1.287 151 C CB 1.375 29.152 27.740 0.062 0.000 1.682 151 C HN 0.925 nan 8.230 nan 0.000 0.451 152 S N -1.042 114.686 115.700 0.046 0.000 2.671 152 S HA 0.724 5.176 4.470 -0.030 0.000 0.277 152 S C -0.057 174.570 174.600 0.046 0.000 1.165 152 S CA 0.132 58.359 58.200 0.046 0.000 0.822 152 S CB 0.897 64.116 63.200 0.031 0.000 1.150 152 S HN 2.248 nan 8.310 nan 0.000 0.479 153 G N 0.351 109.182 108.800 0.052 0.000 3.284 153 G HA2 0.401 4.343 3.960 -0.030 0.000 0.251 153 G HA3 0.401 4.343 3.960 -0.030 0.000 0.251 153 G C -0.106 174.815 174.900 0.034 0.000 0.913 153 G CA -0.002 45.117 45.100 0.032 0.000 1.947 153 G HN 0.579 nan 8.290 nan 0.000 0.635 154 E N 1.288 121.509 120.200 0.035 0.000 2.317 154 E HA 0.305 4.637 4.350 -0.030 0.000 0.270 154 E C 0.915 177.540 176.600 0.041 0.000 0.885 154 E CA -0.915 55.506 56.400 0.035 0.000 0.760 154 E CB 1.839 31.559 29.700 0.032 0.000 1.227 154 E HN 0.036 nan 8.360 nan 0.000 0.434 155 M N 3.449 123.070 119.600 0.035 0.000 2.115 155 M HA -0.199 4.263 4.480 -0.030 0.000 0.258 155 M C 1.483 177.822 176.300 0.065 0.000 1.071 155 M CA 2.130 57.453 55.300 0.039 0.000 1.100 155 M CB -0.310 32.294 32.600 0.007 0.000 1.292 155 M HN 0.615 nan 8.290 nan 0.000 0.415 156 M N -0.057 119.572 119.600 0.048 0.000 2.159 156 M HA -0.031 4.431 4.480 -0.030 0.000 0.263 156 M C 2.344 178.720 176.300 0.126 0.000 1.063 156 M CA 1.792 57.144 55.300 0.086 0.000 1.110 156 M CB -2.217 30.409 32.600 0.043 0.000 1.374 156 M HN 0.509 nan 8.290 nan 0.000 0.411 157 A N -0.324 122.546 122.820 0.083 0.000 1.930 157 A HA -0.111 4.191 4.320 -0.030 0.000 0.217 157 A C 2.266 179.900 177.584 0.083 0.000 1.175 157 A CA 1.391 53.473 52.037 0.075 0.000 0.627 157 A CB -0.495 18.537 19.000 0.055 0.000 0.815 157 A HN 0.481 nan 8.150 nan 0.000 0.443 158 M N -2.484 117.170 119.600 0.089 0.000 2.200 158 M HA -0.048 4.414 4.480 -0.030 0.000 0.265 158 M C 2.206 178.574 176.300 0.114 0.000 1.066 158 M CA 1.497 56.846 55.300 0.082 0.000 1.127 158 M CB -0.376 32.265 32.600 0.068 0.000 1.379 158 M HN 0.596 nan 8.290 nan 0.000 0.420 159 Y N 1.111 121.417 120.300 0.010 0.000 2.242 159 Y HA -0.146 4.386 4.550 -0.030 0.000 0.291 159 Y C 2.320 178.225 175.900 0.009 0.000 1.137 159 Y CA 1.488 59.593 58.100 0.008 0.000 1.181 159 Y CB -0.275 38.189 38.460 0.006 0.000 0.989 159 Y HN 0.147 nan 8.280 nan 0.000 0.527 160 A N 0.476 123.327 122.820 0.053 0.000 1.930 160 A HA -0.046 4.256 4.320 -0.030 0.000 0.217 160 A C 2.425 179.975 177.584 -0.056 0.000 1.175 160 A CA 1.577 53.593 52.037 -0.034 0.000 0.627 160 A CB -1.426 17.604 19.000 0.050 0.000 0.815 160 A HN 0.587 nan 8.150 nan 0.000 0.443 161 A N 0.328 123.141 122.820 -0.011 0.000 1.883 161 A HA -0.255 4.047 4.320 -0.030 0.000 0.217 161 A C 2.080 179.627 177.584 -0.062 0.000 1.186 161 A CA 1.805 53.834 52.037 -0.013 0.000 0.624 161 A CB -0.840 18.170 19.000 0.016 0.000 0.822 161 A HN 0.668 nan 8.150 nan 0.000 0.444 162 N N -0.275 118.374 118.700 -0.084 0.000 2.104 162 N HA -0.190 4.532 4.740 -0.030 0.000 0.190 162 N C 1.267 176.677 175.510 -0.166 0.000 1.024 162 N CA 1.576 54.559 53.050 -0.112 0.000 0.853 162 N CB -0.183 38.243 38.487 -0.101 0.000 1.008 162 N HN 0.442 nan 8.380 nan 0.000 0.424 163 N N 0.872 119.422 118.700 -0.251 0.000 2.300 163 N HA 0.001 4.723 4.740 -0.030 0.000 0.179 163 N C 1.849 177.267 175.510 -0.154 0.000 1.016 163 N CA 0.396 53.301 53.050 -0.241 0.000 0.876 163 N CB -0.129 38.159 38.487 -0.332 0.000 0.979 163 N HN 0.362 nan 8.380 nan 0.000 0.432 164 I N 0.406 120.893 120.570 -0.138 0.000 2.202 164 I HA -0.189 3.963 4.170 -0.030 0.000 0.242 164 I C 2.037 178.060 176.117 -0.157 0.000 1.091 164 I CA 0.777 61.980 61.300 -0.162 0.000 1.368 164 I CB -0.210 37.691 38.000 -0.164 0.000 1.058 164 I HN -0.013 nan 8.210 nan 0.000 0.410 165 S N 0.535 116.162 115.700 -0.121 0.000 2.383 165 S HA -0.199 4.253 4.470 -0.030 0.000 0.229 165 S C 1.963 176.508 174.600 -0.092 0.000 1.030 165 S CA 1.318 59.460 58.200 -0.097 0.000 1.002 165 S CB -0.195 62.962 63.200 -0.071 0.000 0.829 165 S HN 0.354 nan 8.310 nan 0.000 0.467 166 K N 0.489 120.829 120.400 -0.099 0.000 2.026 166 K HA -0.071 4.231 4.320 -0.030 0.000 0.208 166 K C 2.420 178.965 176.600 -0.092 0.000 1.048 166 K CA 1.202 57.432 56.287 -0.094 0.000 0.929 166 K CB -0.624 31.815 32.500 -0.102 0.000 0.713 166 K HN 0.435 nan 8.250 nan 0.000 0.439 167 G N 1.556 110.306 108.800 -0.084 0.000 2.442 167 G HA2 -0.235 3.707 3.960 -0.030 0.000 0.219 167 G HA3 -0.235 3.707 3.960 -0.030 0.000 0.219 167 G C 1.498 176.403 174.900 0.008 0.000 1.141 167 G CA 0.699 45.778 45.100 -0.036 0.000 0.763 167 G HN 0.164 nan 8.290 nan 0.000 0.554 168 I N 0.216 120.761 120.570 -0.041 0.000 2.252 168 I HA -0.130 4.022 4.170 -0.030 0.000 0.245 168 I C 2.734 178.840 176.117 -0.017 0.000 1.102 168 I CA 0.337 61.627 61.300 -0.018 0.000 1.385 168 I CB -0.207 37.752 38.000 -0.068 0.000 1.064 168 I HN 0.027 nan 8.210 nan 0.000 0.414 169 V N 0.970 120.851 119.914 -0.055 0.000 2.261 169 V HA -0.299 3.803 4.120 -0.030 0.000 0.246 169 V C 2.597 178.631 176.094 -0.101 0.000 1.047 169 V CA 1.709 63.971 62.300 -0.065 0.000 1.015 169 V CB -0.742 31.040 31.823 -0.068 0.000 0.642 169 V HN 0.391 nan 8.190 nan 0.000 0.446 170 K N -0.443 119.852 120.400 -0.174 0.000 2.160 170 K HA -0.206 4.096 4.320 -0.030 0.000 0.206 170 K C 1.566 177.898 176.600 -0.447 0.000 1.047 170 K CA 1.907 57.992 56.287 -0.338 0.000 0.930 170 K CB -0.245 31.966 32.500 -0.482 0.000 0.720 170 K HN 0.600 nan 8.250 nan 0.000 0.450 171 Y N -0.288 119.986 120.300 -0.044 0.000 2.607 171 Y HA 0.258 4.789 4.550 -0.030 0.000 0.266 171 Y C 1.584 177.460 175.900 -0.040 0.000 1.178 171 Y CA -0.007 58.068 58.100 -0.041 0.000 1.226 171 Y CB -0.129 38.303 38.460 -0.045 0.000 1.144 171 Y HN 0.044 nan 8.280 nan 0.000 0.528 172 A N 1.797 124.642 122.820 0.041 0.000 1.859 172 A HA -0.374 3.928 4.320 -0.030 0.000 0.218 172 A C 2.020 179.619 177.584 0.026 0.000 1.242 172 A CA 2.620 54.669 52.037 0.020 0.000 0.661 172 A CB -1.033 17.960 19.000 -0.012 0.000 0.842 172 A HN 0.628 nan 8.150 nan 0.000 0.455 173 N N -0.269 118.440 118.700 0.015 0.000 2.519 173 N HA -0.042 4.680 4.740 -0.030 0.000 0.186 173 N C 1.323 176.852 175.510 0.032 0.000 1.062 173 N CA 1.310 54.368 53.050 0.015 0.000 0.910 173 N CB -0.636 37.853 38.487 0.003 0.000 0.958 173 N HN 0.346 nan 8.380 nan 0.000 0.445 174 S N -1.500 114.240 115.700 0.068 0.000 2.428 174 S HA 0.250 4.702 4.470 -0.030 0.000 0.230 174 S C 0.814 175.438 174.600 0.039 0.000 1.014 174 S CA 0.796 59.050 58.200 0.090 0.000 0.957 174 S CB -0.282 63.055 63.200 0.227 0.000 0.784 174 S HN 0.727 nan 8.310 nan 0.000 0.499 175 G N -0.472 108.345 108.800 0.029 0.000 2.510 175 G HA2 0.346 4.288 3.960 -0.030 0.000 0.277 175 G HA3 0.346 4.288 3.960 -0.030 0.000 0.277 175 G C -0.546 174.354 174.900 -0.001 0.000 1.223 175 G CA 0.233 45.333 45.100 -0.000 0.000 0.887 175 G HN 0.384 nan 8.290 nan 0.000 0.485 176 S N -0.410 115.283 115.700 -0.012 0.000 2.651 176 S HA 0.439 4.891 4.470 -0.030 0.000 0.246 176 S C 0.087 174.677 174.600 -0.017 0.000 1.039 176 S CA -0.215 57.978 58.200 -0.012 0.000 1.013 176 S CB 0.644 63.836 63.200 -0.014 0.000 0.861 176 S HN 0.595 nan 8.310 nan 0.000 0.485 177 V N 3.753 123.657 119.914 -0.017 0.000 2.470 177 V HA 0.402 4.505 4.120 -0.030 0.000 0.276 177 V C 0.235 176.310 176.094 -0.031 0.000 1.040 177 V CA 0.122 62.406 62.300 -0.026 0.000 1.008 177 V CB -0.060 31.746 31.823 -0.028 0.000 0.990 177 V HN 0.466 nan 8.190 nan 0.000 0.477 178 R N 3.485 123.954 120.500 -0.051 0.000 2.836 178 R HA 0.547 4.869 4.340 -0.030 0.000 0.269 178 R C -1.238 174.997 176.300 -0.108 0.000 1.010 178 R CA -1.172 54.892 56.100 -0.062 0.000 0.930 178 R CB 2.068 32.341 30.300 -0.044 0.000 1.218 178 R HN 0.512 nan 8.270 nan 0.000 0.473 179 L N 0.932 122.092 121.223 -0.105 0.000 2.265 179 L HA 0.432 4.754 4.340 -0.030 0.000 0.288 179 L C 0.952 177.726 176.870 -0.160 0.000 1.058 179 L CA 0.505 55.260 54.840 -0.143 0.000 0.809 179 L CB 1.255 43.261 42.059 -0.090 0.000 1.179 179 L HN 0.876 nan 8.230 nan 0.000 0.429 180 G N 2.846 111.439 108.800 -0.344 0.000 2.939 180 G HA2 0.499 4.441 3.960 -0.030 0.000 0.210 180 G HA3 0.499 4.441 3.960 -0.030 0.000 0.210 180 G C 0.478 175.392 174.900 0.024 0.000 1.160 180 G CA 0.459 45.392 45.100 -0.278 0.000 0.770 180 G HN 1.172 nan 8.290 nan 0.000 0.543 181 G N -0.953 107.866 108.800 0.031 0.000 2.333 181 G HA2 0.216 4.158 3.960 -0.030 0.000 0.330 181 G HA3 0.216 4.158 3.960 -0.030 0.000 0.330 181 G C -1.310 173.712 174.900 0.204 0.000 1.465 181 G CA -1.105 44.104 45.100 0.182 0.000 0.996 181 G HN 0.285 nan 8.290 nan 0.000 0.655 182 L N 0.313 121.635 121.223 0.166 0.000 2.309 182 L HA 0.656 4.978 4.340 -0.030 0.000 0.282 182 L C 0.024 176.995 176.870 0.168 0.000 1.036 182 L CA -0.862 54.066 54.840 0.147 0.000 0.806 182 L CB 1.630 43.746 42.059 0.095 0.000 1.220 182 L HN 0.415 nan 8.230 nan 0.000 0.429 183 I N 2.330 122.997 120.570 0.162 0.000 2.389 183 I HA 0.205 4.357 4.170 -0.030 0.000 0.288 183 I C -0.247 175.932 176.117 0.104 0.000 0.999 183 I CA -0.345 61.043 61.300 0.147 0.000 1.129 183 I CB 1.966 40.050 38.000 0.140 0.000 1.288 183 I HN 0.565 nan 8.210 nan 0.000 0.444 184 C N 6.774 126.131 119.300 0.095 0.000 2.303 184 C HA 0.259 4.701 4.460 -0.030 0.000 0.341 184 C C 0.489 175.407 174.990 -0.119 0.000 1.244 184 C CA -0.418 58.634 59.018 0.057 0.000 1.765 184 C CB -0.954 26.931 27.740 0.243 0.000 2.379 184 C HN 0.738 nan 8.230 nan 0.000 0.530 185 N N 4.264 122.915 118.700 -0.082 0.000 2.602 185 N HA 0.071 4.793 4.740 -0.030 0.000 0.238 185 N C -0.139 175.270 175.510 -0.167 0.000 1.084 185 N CA -0.116 52.858 53.050 -0.127 0.000 0.952 185 N CB 0.715 39.178 38.487 -0.040 0.000 1.244 185 N HN 0.767 nan 8.380 nan 0.000 0.512 186 S N 1.803 117.273 115.700 -0.383 0.000 2.558 186 S HA -0.001 4.451 4.470 -0.030 0.000 0.291 186 S C 0.905 175.453 174.600 -0.086 0.000 1.306 186 S CA 0.143 58.181 58.200 -0.270 0.000 1.056 186 S CB 0.355 63.268 63.200 -0.479 0.000 0.836 186 S HN 0.489 nan 8.310 nan 0.000 0.504 187 R N 3.039 123.542 120.500 0.004 0.000 2.700 187 R HA 0.200 4.522 4.340 -0.030 0.000 0.399 187 R C -0.005 176.316 176.300 0.036 0.000 1.115 187 R CA -0.416 55.692 56.100 0.014 0.000 1.058 187 R CB -0.763 29.551 30.300 0.023 0.000 1.389 187 R HN 0.778 nan 8.270 nan 0.000 0.582 188 N N 1.290 120.021 118.700 0.052 0.000 2.708 188 N HA -0.131 4.591 4.740 -0.030 0.000 0.249 188 N C -0.724 174.830 175.510 0.073 0.000 1.097 188 N CA 1.287 54.379 53.050 0.069 0.000 0.710 188 N CB -0.855 37.656 38.487 0.040 0.000 1.032 188 N HN 0.238 nan 8.380 nan 0.000 0.551 189 T N 0.336 114.945 114.554 0.091 0.000 2.913 189 T HA 0.193 4.525 4.350 -0.030 0.000 0.287 189 T C 0.276 175.022 174.700 0.076 0.000 1.008 189 T CA -0.457 61.689 62.100 0.076 0.000 1.067 189 T CB 1.216 70.128 68.868 0.074 0.000 0.996 189 T HN 0.003 nan 8.240 nan 0.000 0.513 190 D N 1.233 121.667 120.400 0.058 0.000 2.425 190 D HA 0.198 4.821 4.640 -0.030 0.000 0.247 190 D C 0.479 176.811 176.300 0.054 0.000 1.147 190 D CA 0.308 54.337 54.000 0.048 0.000 0.879 190 D CB 0.330 41.155 40.800 0.043 0.000 1.179 190 D HN 0.446 nan 8.370 nan 0.000 0.456 191 R N 1.509 122.025 120.500 0.027 0.000 3.641 191 R HA -0.284 4.038 4.340 -0.030 0.000 0.286 191 R C 0.903 177.190 176.300 -0.021 0.000 1.153 191 R CA 0.660 56.775 56.100 0.025 0.000 0.775 191 R CB -1.429 28.954 30.300 0.138 0.000 1.215 191 R HN 0.618 nan 8.270 nan 0.000 0.474 192 E N 1.491 121.670 120.200 -0.035 0.000 2.077 192 E HA -0.223 4.109 4.350 -0.030 0.000 0.193 192 E C 1.451 177.981 176.600 -0.117 0.000 0.989 192 E CA 1.811 58.212 56.400 0.002 0.000 0.800 192 E CB 0.075 29.894 29.700 0.198 0.000 0.746 192 E HN 0.518 nan 8.360 nan 0.000 0.452 193 D N 0.436 120.549 120.400 -0.478 0.000 2.149 193 D HA -0.225 4.397 4.640 -0.030 0.000 0.198 193 D C 1.496 177.608 176.300 -0.315 0.000 0.990 193 D CA 1.360 54.965 54.000 -0.657 0.000 0.839 193 D CB -0.640 39.412 40.800 -1.246 0.000 0.948 193 D HN 0.356 nan 8.370 nan 0.000 0.460 194 E N -0.320 119.727 120.200 -0.254 0.000 2.106 194 E HA -0.090 4.242 4.350 -0.030 0.000 0.192 194 E C 2.078 178.398 176.600 -0.467 0.000 0.984 194 E CA 0.396 56.696 56.400 -0.166 0.000 0.806 194 E CB -0.174 29.581 29.700 0.090 0.000 0.750 194 E HN 0.183 nan 8.360 nan 0.000 0.458 195 L N 1.232 122.065 121.223 -0.650 0.000 2.046 195 L HA -0.174 4.148 4.340 -0.030 0.000 0.208 195 L C 1.989 178.546 176.870 -0.522 0.000 1.077 195 L CA 1.552 55.787 54.840 -1.008 0.000 0.747 195 L CB -0.218 41.514 42.059 -0.545 0.000 0.896 195 L HN 0.103 nan 8.230 nan 0.000 0.432 196 I N -0.529 119.888 120.570 -0.254 0.000 2.353 196 I HA -0.210 3.942 4.170 -0.030 0.000 0.248 196 I C 2.562 178.621 176.117 -0.097 0.000 1.119 196 I CA 1.115 62.347 61.300 -0.112 0.000 1.417 196 I CB -0.884 37.119 38.000 0.004 0.000 1.078 196 I HN 0.275 nan 8.210 nan 0.000 0.421 197 I N 1.168 121.668 120.570 -0.116 0.000 2.208 197 I HA -0.277 3.875 4.170 -0.030 0.000 0.245 197 I C 2.772 178.852 176.117 -0.061 0.000 1.097 197 I CA 1.340 62.602 61.300 -0.064 0.000 1.363 197 I CB -0.502 37.462 38.000 -0.059 0.000 1.051 197 I HN 0.113 nan 8.210 nan 0.000 0.413 198 A N 0.831 123.570 122.820 -0.136 0.000 1.902 198 A HA -0.222 4.080 4.320 -0.030 0.000 0.217 198 A C 2.276 179.836 177.584 -0.040 0.000 1.181 198 A CA 1.679 53.675 52.037 -0.068 0.000 0.623 198 A CB -0.769 18.140 19.000 -0.152 0.000 0.818 198 A HN 0.397 nan 8.150 nan 0.000 0.443 199 L N -0.614 120.563 121.223 -0.077 0.000 2.109 199 L HA 0.077 4.399 4.340 -0.030 0.000 0.207 199 L C 2.643 179.510 176.870 -0.005 0.000 1.086 199 L CA 1.912 56.735 54.840 -0.028 0.000 0.760 199 L CB -0.631 41.408 42.059 -0.033 0.000 0.910 199 L HN 0.325 nan 8.230 nan 0.000 0.437 200 A N -0.232 122.586 122.820 -0.004 0.000 1.877 200 A HA -0.223 4.079 4.320 -0.030 0.000 0.216 200 A C 2.075 179.669 177.584 0.017 0.000 1.186 200 A CA 1.905 53.951 52.037 0.015 0.000 0.620 200 A CB -0.838 18.178 19.000 0.027 0.000 0.822 200 A HN 0.564 nan 8.150 nan 0.000 0.443 201 N N -0.289 118.420 118.700 0.016 0.000 2.223 201 N HA -0.150 4.572 4.740 -0.030 0.000 0.185 201 N C 1.602 177.125 175.510 0.022 0.000 1.016 201 N CA 1.644 54.707 53.050 0.022 0.000 0.863 201 N CB -0.316 38.188 38.487 0.027 0.000 0.983 201 N HN 0.681 nan 8.380 nan 0.000 0.429 202 K N 0.439 120.852 120.400 0.021 0.000 2.217 202 K HA 0.090 4.393 4.320 -0.030 0.000 0.202 202 K C 1.748 178.356 176.600 0.014 0.000 1.051 202 K CA 0.500 56.800 56.287 0.022 0.000 0.952 202 K CB 0.051 32.567 32.500 0.027 0.000 0.736 202 K HN 0.102 nan 8.250 nan 0.000 0.453 203 L N -0.705 120.524 121.223 0.010 0.000 2.240 203 L HA 0.073 4.395 4.340 -0.030 0.000 0.211 203 L C 0.906 177.777 176.870 0.002 0.000 1.106 203 L CA 0.792 55.634 54.840 0.003 0.000 0.793 203 L CB 0.106 42.166 42.059 0.001 0.000 0.927 203 L HN 0.590 nan 8.230 nan 0.000 0.446 204 G N -0.107 108.699 108.800 0.009 0.000 2.167 204 G HA2 -0.206 3.737 3.960 -0.030 0.000 0.194 204 G HA3 -0.206 3.737 3.960 -0.030 0.000 0.194 204 G C 0.088 174.995 174.900 0.013 0.000 1.027 204 G CA 0.245 45.350 45.100 0.010 0.000 0.717 204 G HN 0.286 nan 8.290 nan 0.000 0.501 205 T N -1.111 113.455 114.554 0.020 0.000 2.572 205 T HA 0.763 5.095 4.350 -0.030 0.000 0.274 205 T C -0.756 173.970 174.700 0.043 0.000 0.949 205 T CA 0.619 62.737 62.100 0.030 0.000 1.126 205 T CB 1.324 70.207 68.868 0.025 0.000 1.478 205 T HN 0.964 nan 8.240 nan 0.000 0.492 206 Q N 0.528 120.366 119.800 0.063 0.000 2.389 206 Q HA 0.599 4.921 4.340 -0.030 0.000 0.277 206 Q C -0.959 175.096 176.000 0.091 0.000 1.082 206 Q CA -0.900 54.947 55.803 0.073 0.000 0.810 206 Q CB 2.164 30.954 28.738 0.087 0.000 1.374 206 Q HN 0.614 nan 8.270 nan 0.000 0.422 207 M N 3.777 123.424 119.600 0.079 0.000 2.264 207 M HA 0.206 4.668 4.480 -0.030 0.000 0.340 207 M C 0.046 176.420 176.300 0.123 0.000 1.420 207 M CA -0.097 55.260 55.300 0.096 0.000 1.254 207 M CB 0.372 33.013 32.600 0.068 0.000 1.575 207 M HN 1.008 nan 8.290 nan 0.000 0.452 208 I N 3.580 124.249 120.570 0.165 0.000 2.756 208 I HA -0.138 4.014 4.170 -0.030 0.000 0.262 208 I C -0.215 176.043 176.117 0.235 0.000 1.225 208 I CA 1.148 62.558 61.300 0.184 0.000 1.472 208 I CB 0.024 38.150 38.000 0.210 0.000 1.094 208 I HN 0.782 nan 8.210 nan 0.000 0.454 209 H N -1.656 117.473 119.070 0.097 0.000 2.988 209 H HA 0.201 4.769 4.556 0.019 0.000 0.284 209 H C -1.772 173.641 175.328 0.142 0.000 1.284 209 H CA -0.873 55.233 56.048 0.096 0.000 1.431 209 H CB 0.703 30.493 29.762 0.046 0.000 1.954 209 H HN -0.066 nan 8.280 nan 0.000 0.509 210 F N 5.210 124.865 119.950 -0.492 0.000 2.402 210 F HA 0.576 5.083 4.527 -0.035 0.000 0.355 210 F C -1.295 174.346 175.800 -0.265 0.000 1.123 210 F CA -0.598 57.243 58.000 -0.264 0.000 1.021 210 F CB 0.825 39.686 39.000 -0.232 0.000 1.160 210 F HN 0.310 nan 8.300 nan 0.000 0.451 211 V N 9.128 128.715 119.914 -0.546 0.000 2.348 211 V HA 0.326 4.428 4.120 -0.030 0.000 0.270 211 V C -1.889 173.825 176.094 -0.633 0.000 1.037 211 V CA -1.569 60.512 62.300 -0.366 0.000 0.872 211 V CB 0.689 32.453 31.823 -0.099 0.000 1.002 211 V HN 0.617 nan 8.190 nan 0.000 0.464 212 P HA 0.267 nan 4.420 nan 0.000 0.274 212 P C -0.550 176.636 177.300 -0.191 0.000 1.246 212 P CA -0.613 62.299 63.100 -0.314 0.000 0.795 212 P CB 1.055 32.695 31.700 -0.100 0.000 1.006 213 R N 1.396 121.828 120.500 -0.113 0.000 2.490 213 R HA 0.429 4.751 4.340 -0.030 0.000 0.278 213 R C 0.024 176.304 176.300 -0.033 0.000 1.069 213 R CA 0.114 56.180 56.100 -0.058 0.000 1.080 213 R CB 0.283 30.565 30.300 -0.030 0.000 1.030 213 R HN 0.601 nan 8.270 nan 0.000 0.491 214 D N 0.850 121.240 120.400 -0.016 0.000 2.795 214 D HA 0.060 4.682 4.640 -0.030 0.000 0.206 214 D C 0.052 176.357 176.300 0.008 0.000 1.278 214 D CA -0.469 53.529 54.000 -0.003 0.000 0.839 214 D CB 1.018 41.812 40.800 -0.010 0.000 1.700 214 D HN 0.248 nan 8.370 nan 0.000 0.549 215 N N 1.503 120.208 118.700 0.008 0.000 2.258 215 N HA -0.132 4.590 4.740 -0.030 0.000 0.187 215 N C 1.783 177.298 175.510 0.009 0.000 1.012 215 N CA 0.651 53.704 53.050 0.005 0.000 0.870 215 N CB 0.061 38.553 38.487 0.009 0.000 0.977 215 N HN 0.315 nan 8.380 nan 0.000 0.434 216 V N 0.636 120.573 119.914 0.038 0.000 2.568 216 V HA -0.178 3.924 4.120 -0.030 0.000 0.253 216 V C 2.080 178.192 176.094 0.030 0.000 1.072 216 V CA 1.073 63.421 62.300 0.079 0.000 1.084 216 V CB -0.219 31.680 31.823 0.127 0.000 0.676 216 V HN 0.037 nan 8.190 nan 0.000 0.469 217 V N -0.249 119.681 119.914 0.027 0.000 2.261 217 V HA -0.305 3.797 4.120 -0.030 0.000 0.246 217 V C 2.493 178.546 176.094 -0.068 0.000 1.047 217 V CA 2.435 64.743 62.300 0.013 0.000 1.015 217 V CB -0.717 31.131 31.823 0.042 0.000 0.642 217 V HN 0.538 nan 8.190 nan 0.000 0.446 218 Q N -0.325 119.435 119.800 -0.067 0.000 2.119 218 Q HA -0.096 4.226 4.340 -0.030 0.000 0.201 218 Q C 2.320 178.223 176.000 -0.163 0.000 0.972 218 Q CA 1.350 57.097 55.803 -0.093 0.000 0.847 218 Q CB -0.402 28.300 28.738 -0.061 0.000 0.903 218 Q HN 0.523 nan 8.270 nan 0.000 0.433 219 R N -0.207 120.178 120.500 -0.191 0.000 2.120 219 R HA -0.022 4.300 4.340 -0.030 0.000 0.234 219 R C 2.055 177.924 176.300 -0.719 0.000 1.123 219 R CA 1.170 57.074 56.100 -0.327 0.000 0.975 219 R CB -0.330 29.852 30.300 -0.197 0.000 0.866 219 R HN 0.265 nan 8.270 nan 0.000 0.446 220 A N 1.220 123.605 122.820 -0.725 0.000 1.874 220 A HA -0.132 4.170 4.320 -0.030 0.000 0.214 220 A C 1.887 179.239 177.584 -0.386 0.000 1.189 220 A CA 0.985 52.563 52.037 -0.765 0.000 0.615 220 A CB -0.216 18.588 19.000 -0.326 0.000 0.830 220 A HN 0.252 nan 8.150 nan 0.000 0.443 221 E N -0.079 119.973 120.200 -0.248 0.000 2.077 221 E HA -0.163 4.169 4.350 -0.030 0.000 0.193 221 E C 1.765 178.275 176.600 -0.150 0.000 0.989 221 E CA 1.343 57.648 56.400 -0.159 0.000 0.800 221 E CB -0.358 29.275 29.700 -0.112 0.000 0.746 221 E HN 0.729 nan 8.360 nan 0.000 0.452 222 I N 0.628 121.097 120.570 -0.169 0.000 2.423 222 I HA -0.236 3.916 4.170 -0.030 0.000 0.254 222 I C 1.893 177.929 176.117 -0.135 0.000 1.151 222 I CA 1.100 62.321 61.300 -0.131 0.000 1.421 222 I CB -0.242 37.686 38.000 -0.120 0.000 1.079 222 I HN -0.055 nan 8.210 nan 0.000 0.431 223 R N 1.275 121.660 120.500 -0.191 0.000 2.356 223 R HA 0.223 4.545 4.340 -0.030 0.000 0.234 223 R C -0.058 176.148 176.300 -0.156 0.000 0.929 223 R CA -0.143 55.856 56.100 -0.167 0.000 1.084 223 R CB 0.126 30.312 30.300 -0.190 0.000 1.105 223 R HN 0.265 nan 8.270 nan 0.000 0.515 224 R N 0.587 121.018 120.500 -0.115 0.000 3.423 224 R HA -0.167 4.155 4.340 -0.030 0.000 0.271 224 R C -0.218 176.075 176.300 -0.010 0.000 1.093 224 R CA 1.114 57.185 56.100 -0.047 0.000 0.730 224 R CB -2.387 27.914 30.300 0.002 0.000 1.190 224 R HN 0.342 nan 8.270 nan 0.000 0.437 225 M N -2.502 117.049 119.600 -0.082 0.000 2.618 225 M HA 0.529 4.991 4.480 -0.030 0.000 0.281 225 M C 0.154 176.404 176.300 -0.082 0.000 1.267 225 M CA -0.978 54.295 55.300 -0.045 0.000 0.845 225 M CB 2.240 34.779 32.600 -0.102 0.000 1.732 225 M HN 0.068 nan 8.290 nan 0.000 0.461 226 T N -1.176 113.329 114.554 -0.081 0.000 2.874 226 T HA 0.407 4.739 4.350 -0.030 0.000 0.281 226 T C 0.978 175.647 174.700 -0.053 0.000 0.994 226 T CA -0.840 61.190 62.100 -0.117 0.000 1.015 226 T CB 1.437 70.211 68.868 -0.157 0.000 1.028 226 T HN 0.491 nan 8.240 nan 0.000 0.523 227 V N 1.013 120.922 119.914 -0.009 0.000 2.667 227 V HA -0.084 4.018 4.120 -0.030 0.000 0.252 227 V C 2.430 178.578 176.094 0.091 0.000 1.065 227 V CA 0.991 63.372 62.300 0.136 0.000 1.083 227 V CB -0.823 31.153 31.823 0.254 0.000 0.692 227 V HN 0.761 nan 8.190 nan 0.000 0.468 228 I N 0.127 120.704 120.570 0.011 0.000 2.252 228 I HA -0.201 3.951 4.170 -0.030 0.000 0.245 228 I C 2.465 178.501 176.117 -0.135 0.000 1.102 228 I CA 1.793 63.087 61.300 -0.010 0.000 1.385 228 I CB -0.740 37.279 38.000 0.031 0.000 1.064 228 I HN 0.481 nan 8.210 nan 0.000 0.414 229 E N -0.035 119.974 120.200 -0.318 0.000 2.122 229 E HA -0.216 4.116 4.350 -0.030 0.000 0.190 229 E C 2.310 178.823 176.600 -0.145 0.000 0.977 229 E CA 0.465 56.607 56.400 -0.430 0.000 0.820 229 E CB -0.055 29.221 29.700 -0.707 0.000 0.770 229 E HN 0.406 nan 8.360 nan 0.000 0.462 230 Y N 1.052 121.247 120.300 -0.176 0.000 2.133 230 Y HA -0.085 4.445 4.550 -0.034 0.000 0.287 230 Y C 0.487 176.342 175.900 -0.075 0.000 1.134 230 Y CA 1.646 59.676 58.100 -0.116 0.000 1.133 230 Y CB 0.398 38.798 38.460 -0.101 0.000 0.987 230 Y HN -0.109 nan 8.280 nan 0.000 0.502 231 D N -0.802 119.479 120.400 -0.199 0.000 2.429 231 D HA 0.263 4.885 4.640 -0.030 0.000 0.255 231 D C -2.348 173.910 176.300 -0.069 0.000 1.257 231 D CA -2.198 51.655 54.000 -0.246 0.000 0.890 231 D CB 1.110 41.736 40.800 -0.290 0.000 1.267 231 D HN -0.003 nan 8.370 nan 0.000 0.521 232 P HA -0.094 nan 4.420 nan 0.000 0.219 232 P C 0.820 178.114 177.300 -0.010 0.000 1.146 232 P CA 0.994 64.086 63.100 -0.014 0.000 0.808 232 P CB 0.335 32.028 31.700 -0.012 0.000 0.779 233 K N -1.063 119.318 120.400 -0.032 0.000 2.426 233 K HA 0.218 4.520 4.320 -0.030 0.000 0.193 233 K C 0.902 177.492 176.600 -0.016 0.000 1.028 233 K CA -0.186 56.087 56.287 -0.024 0.000 1.047 233 K CB 0.019 32.497 32.500 -0.036 0.000 0.821 233 K HN 0.088 nan 8.250 nan 0.000 0.513 234 A N 1.619 124.433 122.820 -0.011 0.000 2.386 234 A HA 0.034 4.336 4.320 -0.030 0.000 0.248 234 A C 1.104 178.690 177.584 0.002 0.000 1.082 234 A CA -0.123 51.916 52.037 0.003 0.000 0.789 234 A CB 0.537 19.554 19.000 0.029 0.000 1.025 234 A HN 0.150 nan 8.150 nan 0.000 0.490 235 K N 0.156 120.555 120.400 -0.003 0.000 2.063 235 K HA -0.229 4.074 4.320 -0.030 0.000 0.208 235 K C 1.967 178.544 176.600 -0.038 0.000 1.048 235 K CA 2.159 58.438 56.287 -0.013 0.000 0.928 235 K CB -0.082 32.412 32.500 -0.009 0.000 0.713 235 K HN 0.787 nan 8.250 nan 0.000 0.442 236 Q N -0.013 119.759 119.800 -0.046 0.000 2.224 236 Q HA -0.053 4.269 4.340 -0.030 0.000 0.203 236 Q C 1.640 177.551 176.000 -0.149 0.000 0.970 236 Q CA 1.508 57.230 55.803 -0.135 0.000 0.865 236 Q CB -0.139 28.549 28.738 -0.083 0.000 0.922 236 Q HN 0.412 nan 8.270 nan 0.000 0.445 237 A N 0.463 123.289 122.820 0.010 0.000 1.902 237 A HA -0.206 4.096 4.320 -0.030 0.000 0.217 237 A C 1.728 179.327 177.584 0.025 0.000 1.181 237 A CA 1.766 53.857 52.037 0.090 0.000 0.623 237 A CB -0.657 18.386 19.000 0.072 0.000 0.818 237 A HN 0.425 nan 8.150 nan 0.000 0.443 238 D N -0.164 120.225 120.400 -0.019 0.000 2.178 238 D HA -0.120 4.502 4.640 -0.030 0.000 0.201 238 D C 1.892 178.153 176.300 -0.064 0.000 0.980 238 D CA 1.089 55.075 54.000 -0.024 0.000 0.842 238 D CB -0.216 40.577 40.800 -0.010 0.000 0.948 238 D HN 0.459 nan 8.370 nan 0.000 0.472 239 E N 0.165 120.286 120.200 -0.132 0.000 2.051 239 E HA -0.167 4.165 4.350 -0.030 0.000 0.192 239 E C 2.181 178.589 176.600 -0.320 0.000 0.991 239 E CA 0.793 57.104 56.400 -0.149 0.000 0.799 239 E CB -0.467 29.088 29.700 -0.242 0.000 0.748 239 E HN 0.468 nan 8.360 nan 0.000 0.449 240 Y N 0.894 121.128 120.300 -0.109 0.000 2.293 240 Y HA -0.045 4.471 4.550 -0.056 0.000 0.291 240 Y C 2.469 178.255 175.900 -0.191 0.000 1.137 240 Y CA 0.693 58.693 58.100 -0.166 0.000 1.202 240 Y CB -0.366 38.032 38.460 -0.104 0.000 0.990 240 Y HN -0.027 nan 8.280 nan 0.000 0.537 241 R N -0.352 120.142 120.500 -0.011 0.000 2.092 241 R HA -0.074 4.248 4.340 -0.030 0.000 0.231 241 R C 2.502 178.743 176.300 -0.099 0.000 1.119 241 R CA 0.984 57.061 56.100 -0.037 0.000 0.970 241 R CB -0.473 29.822 30.300 -0.009 0.000 0.864 241 R HN 0.307 nan 8.270 nan 0.000 0.440 242 A N 1.321 124.046 122.820 -0.160 0.000 1.877 242 A HA -0.172 4.130 4.320 -0.030 0.000 0.216 242 A C 2.056 179.474 177.584 -0.276 0.000 1.186 242 A CA 1.113 53.045 52.037 -0.175 0.000 0.620 242 A CB -0.563 18.364 19.000 -0.123 0.000 0.822 242 A HN 0.237 nan 8.150 nan 0.000 0.443 243 L N -0.053 120.845 121.223 -0.542 0.000 2.012 243 L HA -0.131 4.191 4.340 -0.030 0.000 0.210 243 L C 2.667 179.406 176.870 -0.218 0.000 1.073 243 L CA 2.349 56.945 54.840 -0.406 0.000 0.748 243 L CB -0.948 40.881 42.059 -0.382 0.000 0.891 243 L HN 0.368 nan 8.230 nan 0.000 0.431 244 A N -0.445 122.262 122.820 -0.188 0.000 1.883 244 A HA -0.253 4.049 4.320 -0.030 0.000 0.217 244 A C 2.415 179.935 177.584 -0.108 0.000 1.186 244 A CA 2.003 53.940 52.037 -0.168 0.000 0.624 244 A CB -0.564 18.352 19.000 -0.140 0.000 0.822 244 A HN 0.512 nan 8.150 nan 0.000 0.444 245 R N -0.285 120.172 120.500 -0.071 0.000 2.073 245 R HA -0.103 4.219 4.340 -0.030 0.000 0.234 245 R C 2.252 178.553 176.300 0.003 0.000 1.134 245 R CA 1.806 57.895 56.100 -0.018 0.000 0.952 245 R CB -0.268 30.026 30.300 -0.009 0.000 0.850 245 R HN 0.509 nan 8.270 nan 0.000 0.433 246 K N 0.009 120.402 120.400 -0.012 0.000 2.097 246 K HA -0.080 4.222 4.320 -0.030 0.000 0.205 246 K C 2.023 178.640 176.600 0.028 0.000 1.050 246 K CA 1.159 57.461 56.287 0.025 0.000 0.938 246 K CB -0.010 32.514 32.500 0.040 0.000 0.718 246 K HN 0.011 nan 8.250 nan 0.000 0.442 247 V N 0.904 120.788 119.914 -0.048 0.000 2.307 247 V HA -0.210 3.892 4.120 -0.030 0.000 0.245 247 V C 2.226 178.375 176.094 0.091 0.000 1.045 247 V CA 1.423 63.670 62.300 -0.088 0.000 1.024 247 V CB -0.213 31.442 31.823 -0.279 0.000 0.651 247 V HN 0.069 nan 8.190 nan 0.000 0.449 248 V N 0.235 120.206 119.914 0.096 0.000 2.343 248 V HA -0.233 3.869 4.120 -0.030 0.000 0.247 248 V C 1.888 178.090 176.094 0.180 0.000 1.051 248 V CA 2.124 64.562 62.300 0.229 0.000 1.036 248 V CB -0.599 31.345 31.823 0.202 0.000 0.654 248 V HN 0.575 nan 8.190 nan 0.000 0.451 249 D N -0.552 119.919 120.400 0.119 0.000 2.340 249 D HA 0.045 4.667 4.640 -0.030 0.000 0.220 249 D C 0.771 177.137 176.300 0.111 0.000 1.039 249 D CA -0.005 54.056 54.000 0.102 0.000 0.866 249 D CB -0.456 40.389 40.800 0.076 0.000 0.913 249 D HN 0.377 nan 8.370 nan 0.000 0.523 250 N N 1.534 120.319 118.700 0.142 0.000 2.356 250 N HA -0.092 4.630 4.740 -0.030 0.000 0.252 250 N C 0.917 176.510 175.510 0.139 0.000 1.241 250 N CA 0.519 53.667 53.050 0.163 0.000 0.861 250 N CB 0.611 39.253 38.487 0.258 0.000 1.075 250 N HN -0.228 nan 8.380 nan 0.000 0.461 251 K N 2.257 122.723 120.400 0.110 0.000 2.474 251 K HA 0.116 4.418 4.320 -0.030 0.000 0.204 251 K C -0.243 176.400 176.600 0.072 0.000 1.220 251 K CA -0.186 56.150 56.287 0.081 0.000 0.966 251 K CB 0.079 32.616 32.500 0.062 0.000 1.049 251 K HN 0.405 nan 8.250 nan 0.000 0.554 252 L N 3.548 124.820 121.223 0.082 0.000 2.462 252 L HA 0.155 4.477 4.340 -0.030 0.000 0.283 252 L C -0.961 175.940 176.870 0.053 0.000 1.166 252 L CA 0.200 55.079 54.840 0.064 0.000 0.964 252 L CB -0.160 41.941 42.059 0.071 0.000 1.294 252 L HN -0.132 nan 8.230 nan 0.000 0.449 253 L N 6.757 127.998 121.223 0.029 0.000 2.366 253 L HA 0.439 4.761 4.340 -0.030 0.000 0.266 253 L C -0.002 176.863 176.870 -0.008 0.000 1.010 253 L CA -0.328 54.511 54.840 -0.001 0.000 0.879 253 L CB 1.192 43.252 42.059 0.002 0.000 1.228 253 L HN 0.395 nan 8.230 nan 0.000 0.439 254 V N 1.042 120.946 119.914 -0.016 0.000 3.177 254 V HA 0.671 4.773 4.120 -0.030 0.000 0.319 254 V C -0.072 176.007 176.094 -0.025 0.000 1.125 254 V CA -0.847 61.444 62.300 -0.014 0.000 1.029 254 V CB 2.596 34.416 31.823 -0.006 0.000 1.119 254 V HN 0.369 nan 8.190 nan 0.000 0.452 255 I N 3.887 124.445 120.570 -0.020 0.000 2.307 255 I HA 0.446 4.598 4.170 -0.030 0.000 0.287 255 I C -1.974 174.129 176.117 -0.024 0.000 1.054 255 I CA -1.888 59.397 61.300 -0.024 0.000 1.218 255 I CB 1.136 39.124 38.000 -0.020 0.000 1.398 255 I HN 0.660 nan 8.210 nan 0.000 0.475 256 P HA 0.035 nan 4.420 nan 0.000 0.269 256 P C -0.836 176.449 177.300 -0.026 0.000 1.217 256 P CA -0.209 62.874 63.100 -0.028 0.000 0.783 256 P CB 0.702 32.380 31.700 -0.038 0.000 0.898 257 N N 1.757 120.446 118.700 -0.019 0.000 2.816 257 N HA 0.263 4.985 4.740 -0.030 0.000 0.236 257 N C -2.480 173.020 175.510 -0.017 0.000 1.076 257 N CA -1.418 51.623 53.050 -0.016 0.000 0.902 257 N CB 0.190 38.673 38.487 -0.007 0.000 1.149 257 N HN 0.225 nan 8.380 nan 0.000 0.506 258 P HA 0.009 nan 4.420 nan 0.000 0.260 258 P C 0.773 178.065 177.300 -0.014 0.000 1.185 258 P CA 0.029 63.112 63.100 -0.029 0.000 0.763 258 P CB 0.370 32.044 31.700 -0.043 0.000 0.776 259 I N 1.030 121.597 120.570 -0.004 0.000 3.433 259 I HA 0.444 4.596 4.170 -0.030 0.000 0.265 259 I C 0.450 176.577 176.117 0.017 0.000 1.186 259 I CA -0.483 60.824 61.300 0.011 0.000 1.008 259 I CB 0.556 38.569 38.000 0.021 0.000 1.552 259 I HN 0.270 nan 8.210 nan 0.000 0.790 260 T N -0.822 113.749 114.554 0.029 0.000 2.949 260 T HA 0.330 4.662 4.350 -0.030 0.000 0.287 260 T C 0.895 175.629 174.700 0.057 0.000 1.034 260 T CA -0.936 61.187 62.100 0.038 0.000 1.018 260 T CB 1.568 70.455 68.868 0.031 0.000 1.135 260 T HN 0.627 nan 8.240 nan 0.000 0.532 261 M N 0.861 120.503 119.600 0.070 0.000 2.144 261 M HA -0.086 4.376 4.480 -0.030 0.000 0.260 261 M C 1.324 177.657 176.300 0.055 0.000 1.067 261 M CA 1.681 57.028 55.300 0.079 0.000 1.095 261 M CB -1.588 31.055 32.600 0.072 0.000 1.365 261 M HN 0.721 nan 8.290 nan 0.000 0.406 262 D N -0.267 120.159 120.400 0.043 0.000 2.144 262 D HA -0.132 4.490 4.640 -0.030 0.000 0.200 262 D C 1.952 178.277 176.300 0.041 0.000 0.978 262 D CA 1.082 55.103 54.000 0.036 0.000 0.833 262 D CB -0.150 40.667 40.800 0.028 0.000 0.961 262 D HN 0.438 nan 8.370 nan 0.000 0.470 263 E N 0.047 120.274 120.200 0.044 0.000 2.072 263 E HA -0.066 4.266 4.350 -0.030 0.000 0.191 263 E C 2.079 178.715 176.600 0.060 0.000 0.985 263 E CA 0.206 56.635 56.400 0.049 0.000 0.801 263 E CB -0.065 29.661 29.700 0.043 0.000 0.750 263 E HN 0.191 nan 8.360 nan 0.000 0.452 264 L N 1.146 122.406 121.223 0.062 0.000 1.989 264 L HA -0.272 4.050 4.340 -0.030 0.000 0.211 264 L C 2.158 179.069 176.870 0.068 0.000 1.071 264 L CA 1.587 56.469 54.840 0.069 0.000 0.749 264 L CB -0.159 41.951 42.059 0.086 0.000 0.890 264 L HN 0.189 nan 8.230 nan 0.000 0.431 265 E N -0.827 119.409 120.200 0.059 0.000 2.204 265 E HA -0.266 4.066 4.350 -0.030 0.000 0.195 265 E C 1.962 178.599 176.600 0.061 0.000 0.990 265 E CA 0.988 57.419 56.400 0.052 0.000 0.821 265 E CB 0.034 29.756 29.700 0.036 0.000 0.750 265 E HN 0.428 nan 8.360 nan 0.000 0.477 266 E N 0.942 121.181 120.200 0.065 0.000 2.028 266 E HA -0.125 4.207 4.350 -0.030 0.000 0.191 266 E C 2.025 178.696 176.600 0.119 0.000 0.988 266 E CA 0.763 57.205 56.400 0.070 0.000 0.799 266 E CB -0.148 29.589 29.700 0.060 0.000 0.755 266 E HN 0.143 nan 8.360 nan 0.000 0.447 267 L N -0.028 121.289 121.223 0.155 0.000 2.042 267 L HA -0.208 4.114 4.340 -0.030 0.000 0.210 267 L C 2.418 179.485 176.870 0.328 0.000 1.076 267 L CA 1.048 56.057 54.840 0.282 0.000 0.749 267 L CB -0.493 41.657 42.059 0.152 0.000 0.893 267 L HN 0.169 nan 8.230 nan 0.000 0.432 268 L N -1.397 119.929 121.223 0.172 0.000 2.046 268 L HA -0.234 4.089 4.340 -0.030 0.000 0.208 268 L C 2.617 179.571 176.870 0.140 0.000 1.077 268 L CA 1.377 56.302 54.840 0.143 0.000 0.747 268 L CB -0.455 41.653 42.059 0.082 0.000 0.896 268 L HN 0.300 nan 8.230 nan 0.000 0.432 269 M N -0.503 119.157 119.600 0.101 0.000 2.066 269 M HA -0.241 4.221 4.480 -0.030 0.000 0.259 269 M C 2.303 178.632 176.300 0.048 0.000 1.074 269 M CA 1.792 57.128 55.300 0.059 0.000 1.114 269 M CB -0.606 32.015 32.600 0.034 0.000 1.306 269 M HN 0.198 nan 8.290 nan 0.000 0.411 270 E N 0.248 120.467 120.200 0.032 0.000 2.208 270 E HA -0.232 4.100 4.350 -0.030 0.000 0.202 270 E C 1.009 177.445 176.600 -0.274 0.000 1.014 270 E CA 1.502 57.829 56.400 -0.123 0.000 0.819 270 E CB -0.035 29.571 29.700 -0.157 0.000 0.735 270 E HN 0.473 nan 8.360 nan 0.000 0.469 271 F N -0.998 118.953 119.950 0.002 0.000 2.641 271 F HA 0.316 4.826 4.527 -0.028 0.000 0.302 271 F C 1.329 177.129 175.800 0.001 0.000 1.098 271 F CA 0.450 58.450 58.000 -0.000 0.000 1.318 271 F CB 1.284 40.285 39.000 0.001 0.000 1.035 271 F HN 0.146 nan 8.300 nan 0.000 0.551 272 G N 0.139 109.004 108.800 0.110 0.000 2.132 272 G HA2 -0.247 3.695 3.960 -0.030 0.000 0.234 272 G HA3 -0.247 3.695 3.960 -0.030 0.000 0.234 272 G C 0.858 175.804 174.900 0.076 0.000 0.989 272 G CA 0.476 45.619 45.100 0.071 0.000 0.676 272 G HN 0.212 nan 8.290 nan 0.000 0.522 273 I N -0.442 120.184 120.570 0.093 0.000 3.025 273 I HA 0.371 4.523 4.170 -0.030 0.000 0.236 273 I C 1.792 177.940 176.117 0.051 0.000 1.063 273 I CA 0.654 61.997 61.300 0.072 0.000 1.476 273 I CB -0.980 37.068 38.000 0.080 0.000 1.331 273 I HN 0.401 nan 8.210 nan 0.000 0.457 274 M N 1.354 120.986 119.600 0.053 0.000 2.288 274 M HA 0.187 4.649 4.480 -0.030 0.000 0.334 274 M C -0.056 176.261 176.300 0.028 0.000 1.150 274 M CA -0.249 55.072 55.300 0.036 0.000 1.118 274 M CB 1.576 34.197 32.600 0.035 0.000 1.501 274 M HN 0.070 nan 8.290 nan 0.000 0.462 275 E N 2.191 122.402 120.200 0.018 0.000 2.277 275 E HA 0.362 4.694 4.350 -0.030 0.000 0.274 275 E C -1.386 175.220 176.600 0.009 0.000 1.022 275 E CA -0.655 55.752 56.400 0.012 0.000 0.853 275 E CB 1.251 30.956 29.700 0.009 0.000 1.086 275 E HN 0.510 nan 8.360 nan 0.000 0.397 276 V N 3.663 123.580 119.914 0.005 0.000 2.585 276 V HA 0.009 4.111 4.120 -0.030 0.000 0.296 276 V C 0.421 176.517 176.094 0.003 0.000 1.035 276 V CA -0.071 62.231 62.300 0.003 0.000 1.084 276 V CB 0.623 32.445 31.823 -0.001 0.000 0.953 276 V HN 0.786 nan 8.190 nan 0.000 0.483 277 E N 3.951 124.153 120.200 0.003 0.000 2.463 277 E HA 0.000 4.332 4.350 -0.030 0.000 0.248 277 E C -0.180 176.420 176.600 0.001 0.000 1.106 277 E CA -0.003 56.399 56.400 0.002 0.000 0.946 277 E CB -0.153 29.548 29.700 0.003 0.000 0.971 277 E HN 0.759 nan 8.360 nan 0.000 0.478 278 D N 3.335 123.736 120.400 0.000 0.000 2.369 278 D HA 0.114 4.736 4.640 -0.030 0.000 0.241 278 D C 0.638 176.938 176.300 -0.000 0.000 1.271 278 D CA 0.001 54.001 54.000 -0.001 0.000 0.942 278 D CB 0.616 41.416 40.800 -0.001 0.000 1.129 278 D HN 0.660 nan 8.370 nan 0.000 0.476 279 E N -1.081 119.119 120.200 -0.001 0.000 2.684 279 E HA -0.028 4.305 4.350 -0.030 0.000 0.204 279 E C 1.399 177.999 176.600 -0.001 0.000 0.900 279 E CA 0.315 56.715 56.400 -0.001 0.000 1.481 279 E CB -0.179 29.521 29.700 -0.001 0.000 1.468 279 E HN 0.303 nan 8.360 nan 0.000 0.778 280 S N 1.079 116.779 115.700 -0.001 0.000 2.400 280 S HA -0.145 4.307 4.470 -0.030 0.000 0.232 280 S C 1.887 176.486 174.600 -0.001 0.000 1.025 280 S CA 1.264 59.464 58.200 -0.001 0.000 0.993 280 S CB -0.569 62.631 63.200 -0.001 0.000 0.808 280 S HN 0.364 nan 8.310 nan 0.000 0.478 281 I N 2.235 122.804 120.570 -0.001 0.000 2.756 281 I HA 0.007 4.159 4.170 -0.030 0.000 0.262 281 I C 1.316 177.433 176.117 -0.001 0.000 1.225 281 I CA 0.195 61.495 61.300 -0.001 0.000 1.472 281 I CB -0.455 37.544 38.000 -0.001 0.000 1.094 281 I HN 0.320 nan 8.210 nan 0.000 0.454 282 V N -0.765 119.148 119.914 -0.001 0.000 3.170 282 V HA 0.710 4.812 4.120 -0.030 0.000 0.309 282 V C 1.278 177.371 176.094 -0.001 0.000 1.071 282 V CA 0.096 62.395 62.300 -0.001 0.000 1.063 282 V CB 0.914 32.736 31.823 -0.001 0.000 1.123 282 V HN 0.502 nan 8.190 nan 0.000 0.464 283 G N 2.088 110.888 108.800 -0.001 0.000 2.855 283 G HA2 -0.321 3.621 3.960 -0.030 0.000 0.231 283 G HA3 -0.321 3.621 3.960 -0.030 0.000 0.231 283 G C 0.596 175.496 174.900 -0.001 0.000 1.242 283 G CA 0.843 45.942 45.100 -0.001 0.000 0.789 283 G HN 0.947 nan 8.290 nan 0.000 0.517 284 K N 2.315 122.715 120.400 -0.001 0.000 2.682 284 K HA 0.388 4.690 4.320 -0.030 0.000 0.189 284 K C 0.925 177.525 176.600 -0.001 0.000 1.062 284 K CA 0.427 56.713 56.287 -0.001 0.000 0.997 284 K CB 0.799 33.299 32.500 -0.001 0.000 1.405 284 K HN 0.625 nan 8.250 nan 0.000 0.588 285 T N -1.314 113.240 114.554 -0.001 0.000 2.595 285 T HA 0.305 4.637 4.350 -0.030 0.000 0.339 285 T C 0.479 175.178 174.700 -0.001 0.000 1.059 285 T CA -0.314 61.785 62.100 -0.001 0.000 1.035 285 T CB 0.944 69.811 68.868 -0.001 0.000 1.003 285 T HN 0.346 nan 8.240 nan 0.000 0.540 286 A N 0.000 122.820 122.820 -0.001 0.000 2.254 286 A HA 0.000 4.302 4.320 -0.030 0.000 0.244 286 A CA 0.000 52.037 52.037 -0.001 0.000 0.836 286 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 286 A HN 0.000 nan 8.150 nan 0.000 0.486