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 3p0x_1_A DATA FIRST_RESID 3 DATA SEQUENCE DFYSLIPSAP KGRFDGIERA HTAEDVKRLR GSVEIKYSLA EMGANRLWKL DATA SEQUENCE IHEEDFVNAL GALSGNQAMQ MVRAGLKAIY LSGWQVAADA NTASAMYPDQ DATA SEQUENCE SLYPANAGPE LAKRINRTLQ RADQIETAEG KGLSVDTWFA PIVADAEAGF DATA SEQUENCE GGPLDAFEIM KAYIEAGAAG VHFEDQLASE KKCGHLGGKV LIPTAAHIRN DATA SEQUENCE LNAARLAADV MGTPTLIVAR TDAEAAKLLT SDIDERDQPF VDYEAGRTAE DATA SEQUENCE GFYQVKNGIE PCIARAIAYA PYCDLIWMET SKPDLAQARR FAEAVHKAHP DATA SEQUENCE GKLLAYNCSP SFNWKKNLDD ATIAKFQREL GAMGYKFQFI TLAGFHQLNY DATA SEQUENCE GMFELARGYK DRQMAAYSEL QQAEFAAEAD GYTATKHQRE VGTGYFDAVS DATA SEQUENCE LAITGGQSST TAMKESTETA QF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.241 176.300 -0.098 0.000 2.045 3 D CA 0.000 54.005 54.000 0.009 0.000 0.868 3 D CB 0.000 40.813 40.800 0.021 0.000 0.688 4 F N 0.334 120.296 119.950 0.020 0.000 2.259 4 F HA 0.161 4.688 4.527 -0.000 0.000 0.298 4 F C 2.369 178.122 175.800 -0.078 0.000 1.088 4 F CA 1.186 59.113 58.000 -0.122 0.000 1.358 4 F CB -0.145 38.634 39.000 -0.368 0.000 1.040 4 F HN 0.382 nan 8.300 nan 0.000 0.505 5 Y N 0.097 120.538 120.300 0.234 0.000 2.256 5 Y HA -0.289 4.261 4.550 -0.000 0.000 0.288 5 Y C 2.724 178.694 175.900 0.117 0.000 1.155 5 Y CA 1.512 59.731 58.100 0.198 0.000 1.203 5 Y CB -0.997 37.553 38.460 0.150 0.000 0.980 5 Y HN 0.070 nan 8.280 nan 0.000 0.530 6 S N -0.836 114.986 115.700 0.203 0.000 2.522 6 S HA -0.027 4.443 4.470 -0.000 0.000 0.227 6 S C 1.565 176.213 174.600 0.080 0.000 0.986 6 S CA 0.566 58.833 58.200 0.113 0.000 0.929 6 S CB -0.601 62.638 63.200 0.065 0.000 0.769 6 S HN 0.477 nan 8.310 nan 0.000 0.529 7 L N 0.094 121.365 121.223 0.081 0.000 2.416 7 L HA 0.424 4.764 4.340 -0.000 0.000 0.216 7 L C 0.262 177.191 176.870 0.100 0.000 1.098 7 L CA 0.514 55.398 54.840 0.074 0.000 0.840 7 L CB -0.108 41.992 42.059 0.069 0.000 0.981 7 L HN 0.282 nan 8.230 nan 0.000 0.462 8 I N 0.265 120.910 120.570 0.125 0.000 2.621 8 I HA 0.185 4.355 4.170 -0.000 0.000 0.276 8 I C -1.813 174.382 176.117 0.130 0.000 1.118 8 I CA -1.422 59.959 61.300 0.134 0.000 1.159 8 I CB 1.199 39.310 38.000 0.186 0.000 1.357 8 I HN -0.174 nan 8.210 nan 0.000 0.513 9 P HA -0.134 nan 4.420 nan 0.000 0.218 9 P C 1.529 178.875 177.300 0.078 0.000 1.149 9 P CA 1.107 64.261 63.100 0.090 0.000 0.817 9 P CB 0.169 31.905 31.700 0.061 0.000 0.785 10 S N -1.279 114.458 115.700 0.061 0.000 2.561 10 S HA 0.201 4.671 4.470 -0.000 0.000 0.225 10 S C 1.135 175.744 174.600 0.015 0.000 0.977 10 S CA -0.067 58.155 58.200 0.037 0.000 0.926 10 S CB -1.045 62.173 63.200 0.030 0.000 0.769 10 S HN 0.128 nan 8.310 nan 0.000 0.533 11 A N 4.096 126.931 122.820 0.025 0.000 2.524 11 A HA 0.502 4.822 4.320 -0.000 0.000 0.250 11 A C -1.604 175.967 177.584 -0.021 0.000 1.078 11 A CA -1.209 50.786 52.037 -0.069 0.000 0.761 11 A CB -0.217 18.752 19.000 -0.052 0.000 1.012 11 A HN 0.443 nan 8.150 nan 0.000 0.500 12 P HA 0.400 nan 4.420 nan 0.000 0.274 12 P C -0.030 177.268 177.300 -0.004 0.000 1.256 12 P CA -0.452 62.615 63.100 -0.055 0.000 0.795 12 P CB 0.383 32.040 31.700 -0.071 0.000 1.038 13 K N -0.036 120.361 120.400 -0.005 0.000 2.451 13 K HA 0.384 4.704 4.320 -0.000 0.000 0.280 13 K C 1.271 177.876 176.600 0.009 0.000 1.020 13 K CA 0.242 56.503 56.287 -0.044 0.000 1.008 13 K CB -1.477 30.990 32.500 -0.056 0.000 0.917 13 K HN 0.930 nan 8.250 nan 0.000 0.478 14 G N 1.160 109.980 108.800 0.033 0.000 2.176 14 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.253 14 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.253 14 G C 1.293 176.233 174.900 0.067 0.000 0.979 14 G CA 0.954 46.115 45.100 0.102 0.000 0.641 14 G HN 1.026 nan 8.290 nan 0.000 0.530 15 R N 0.292 120.680 120.500 -0.186 0.000 2.103 15 R HA 0.056 4.396 4.340 -0.000 0.000 0.242 15 R C 1.542 177.346 176.300 -0.827 0.000 1.142 15 R CA 2.140 57.680 56.100 -0.932 0.000 0.960 15 R CB -0.589 28.909 30.300 -1.337 0.000 0.858 15 R HN 0.476 nan 8.270 nan 0.000 0.439 16 F N 0.822 120.706 119.950 -0.110 0.000 2.730 16 F HA 0.302 4.829 4.527 -0.000 0.000 0.295 16 F C -0.314 175.513 175.800 0.044 0.000 1.143 16 F CA -1.208 56.728 58.000 -0.107 0.000 1.367 16 F CB -0.212 38.622 39.000 -0.278 0.000 0.970 16 F HN -0.174 nan 8.300 nan 0.000 0.514 17 D N 0.590 121.120 120.400 0.216 0.000 2.458 17 D HA 0.305 4.945 4.640 -0.000 0.000 0.243 17 D C 1.436 177.833 176.300 0.163 0.000 1.146 17 D CA 1.199 55.313 54.000 0.190 0.000 0.877 17 D CB 0.777 41.682 40.800 0.174 0.000 1.176 17 D HN 0.470 nan 8.370 nan 0.000 0.461 18 G N 2.143 111.017 108.800 0.123 0.000 2.153 18 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.252 18 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.252 18 G C 0.158 175.080 174.900 0.038 0.000 0.994 18 G CA -0.296 44.858 45.100 0.090 0.000 0.698 18 G HN 0.446 nan 8.290 nan 0.000 0.521 19 I N 1.099 121.689 120.570 0.033 0.000 2.339 19 I HA 0.399 4.569 4.170 -0.000 0.000 0.290 19 I C 0.410 176.444 176.117 -0.138 0.000 0.994 19 I CA -0.905 60.370 61.300 -0.041 0.000 1.191 19 I CB 1.235 39.265 38.000 0.050 0.000 1.343 19 I HN 0.180 nan 8.210 nan 0.000 0.458 20 E N 6.158 126.208 120.200 -0.250 0.000 2.214 20 E HA 0.594 4.944 4.350 -0.000 0.000 0.274 20 E C -0.612 175.883 176.600 -0.175 0.000 0.977 20 E CA -0.828 55.429 56.400 -0.239 0.000 0.827 20 E CB 2.099 31.612 29.700 -0.311 0.000 1.130 20 E HN 0.397 nan 8.360 nan 0.000 0.394 21 R N 0.533 120.923 120.500 -0.184 0.000 2.686 21 R HA 0.398 4.738 4.340 -0.000 0.000 0.286 21 R C 0.201 176.437 176.300 -0.106 0.000 0.969 21 R CA -0.370 55.586 56.100 -0.240 0.000 0.898 21 R CB 1.582 31.427 30.300 -0.759 0.000 1.183 21 R HN 0.620 nan 8.270 nan 0.000 0.456 22 A N 2.100 124.918 122.820 -0.003 0.000 1.968 22 A HA -0.060 4.260 4.320 -0.000 0.000 0.217 22 A C 0.718 178.333 177.584 0.052 0.000 1.169 22 A CA 0.932 52.999 52.037 0.049 0.000 0.638 22 A CB -0.510 18.525 19.000 0.059 0.000 0.812 22 A HN 0.764 nan 8.150 nan 0.000 0.446 23 H N -0.537 118.560 119.070 0.045 0.000 2.517 23 H HA 0.560 5.116 4.556 -0.000 0.000 0.346 23 H C -0.171 175.261 175.328 0.175 0.000 1.222 23 H CA 0.209 56.302 56.048 0.075 0.000 1.314 23 H CB 0.324 30.119 29.762 0.056 0.000 1.609 23 H HN 0.159 nan 8.280 nan 0.000 0.571 24 T N -3.456 111.250 114.554 0.253 0.000 2.936 24 T HA 0.536 4.886 4.350 -0.000 0.000 0.282 24 T C 1.348 176.133 174.700 0.143 0.000 1.003 24 T CA -0.385 61.824 62.100 0.182 0.000 1.005 24 T CB 1.416 70.323 68.868 0.066 0.000 1.097 24 T HN 0.745 nan 8.240 nan 0.000 0.532 25 A N 0.098 122.752 122.820 -0.278 0.000 1.930 25 A HA 0.012 4.332 4.320 -0.000 0.000 0.217 25 A C 2.206 179.689 177.584 -0.169 0.000 1.175 25 A CA 1.654 53.368 52.037 -0.539 0.000 0.627 25 A CB -1.136 17.401 19.000 -0.771 0.000 0.815 25 A HN 0.923 nan 8.150 nan 0.000 0.443 26 E N 0.443 120.582 120.200 -0.101 0.000 2.110 26 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 26 E C 1.424 178.027 176.600 0.006 0.000 0.988 26 E CA 1.324 57.699 56.400 -0.041 0.000 0.804 26 E CB -0.185 29.497 29.700 -0.030 0.000 0.745 26 E HN 0.525 nan 8.360 nan 0.000 0.458 27 D N -0.683 119.747 120.400 0.050 0.000 2.133 27 D HA -0.149 4.491 4.640 -0.000 0.000 0.195 27 D C 1.918 178.254 176.300 0.061 0.000 0.997 27 D CA 1.127 55.169 54.000 0.070 0.000 0.840 27 D CB -0.157 40.724 40.800 0.136 0.000 0.947 27 D HN 0.103 nan 8.370 nan 0.000 0.452 28 V N 1.163 121.139 119.914 0.102 0.000 2.307 28 V HA -0.225 3.895 4.120 -0.000 0.000 0.245 28 V C 2.360 178.484 176.094 0.049 0.000 1.045 28 V CA 1.521 63.875 62.300 0.090 0.000 1.024 28 V CB -0.346 31.571 31.823 0.157 0.000 0.651 28 V HN 0.181 nan 8.190 nan 0.000 0.449 29 K N 0.017 120.432 120.400 0.024 0.000 2.063 29 K HA -0.224 4.096 4.320 -0.000 0.000 0.208 29 K C 2.376 178.986 176.600 0.017 0.000 1.048 29 K CA 1.683 57.979 56.287 0.015 0.000 0.928 29 K CB -0.294 32.203 32.500 -0.005 0.000 0.713 29 K HN 0.308 nan 8.250 nan 0.000 0.442 30 R N 1.113 121.621 120.500 0.014 0.000 2.120 30 R HA -0.070 4.270 4.340 -0.000 0.000 0.234 30 R C 1.607 177.915 176.300 0.014 0.000 1.123 30 R CA 1.046 57.152 56.100 0.010 0.000 0.975 30 R CB 0.045 30.348 30.300 0.004 0.000 0.866 30 R HN 0.152 nan 8.270 nan 0.000 0.446 31 L N 0.596 121.832 121.223 0.021 0.000 2.640 31 L HA 0.178 4.518 4.340 -0.000 0.000 0.230 31 L C 1.465 178.372 176.870 0.061 0.000 1.123 31 L CA -0.070 54.787 54.840 0.028 0.000 0.900 31 L CB 0.317 42.382 42.059 0.009 0.000 1.146 31 L HN 0.181 nan 8.230 nan 0.000 0.484 32 R N -0.298 120.237 120.500 0.057 0.000 2.432 32 R HA 0.413 4.753 4.340 -0.000 0.000 0.260 32 R C 0.704 177.041 176.300 0.062 0.000 0.935 32 R CA 0.330 56.473 56.100 0.071 0.000 1.080 32 R CB 0.218 30.561 30.300 0.072 0.000 1.155 32 R HN 0.027 nan 8.270 nan 0.000 0.531 33 G N 1.046 109.874 108.800 0.047 0.000 2.877 33 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.279 33 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.279 33 G C 0.304 175.223 174.900 0.031 0.000 1.431 33 G CA -0.040 45.083 45.100 0.038 0.000 0.883 33 G HN 0.409 nan 8.290 nan 0.000 0.547 34 S N -1.752 113.962 115.700 0.023 0.000 2.535 34 S HA 0.466 4.936 4.470 -0.000 0.000 0.214 34 S C 0.984 175.592 174.600 0.013 0.000 0.980 34 S CA 1.244 59.454 58.200 0.016 0.000 0.907 34 S CB 0.101 63.308 63.200 0.012 0.000 0.790 34 S HN 2.218 nan 8.310 nan 0.000 0.510 35 V N -0.893 119.030 119.914 0.015 0.000 2.864 35 V HA 0.612 4.732 4.120 -0.000 0.000 0.314 35 V C -0.665 175.432 176.094 0.005 0.000 1.073 35 V CA -1.120 61.184 62.300 0.006 0.000 0.956 35 V CB 1.753 33.577 31.823 0.001 0.000 1.023 35 V HN 0.266 nan 8.190 nan 0.000 0.435 36 E N 2.833 123.028 120.200 -0.009 0.000 2.152 36 E HA 0.515 4.865 4.350 -0.000 0.000 0.285 36 E C -1.062 175.500 176.600 -0.064 0.000 1.043 36 E CA -0.452 55.936 56.400 -0.020 0.000 0.839 36 E CB 0.887 30.575 29.700 -0.020 0.000 1.069 36 E HN 0.744 nan 8.360 nan 0.000 0.399 37 I N 5.082 125.590 120.570 -0.102 0.000 2.378 37 I HA 0.267 4.437 4.170 -0.000 0.000 0.291 37 I C 0.010 175.831 176.117 -0.495 0.000 0.992 37 I CA -0.962 60.181 61.300 -0.262 0.000 1.154 37 I CB 1.447 39.298 38.000 -0.248 0.000 1.315 37 I HN 0.253 nan 8.210 nan 0.000 0.448 38 K N 5.618 125.729 120.400 -0.481 0.000 2.143 38 K HA 0.366 4.686 4.320 -0.000 0.000 0.272 38 K C -1.227 174.954 176.600 -0.700 0.000 1.001 38 K CA -0.453 55.569 56.287 -0.441 0.000 0.915 38 K CB 1.234 33.612 32.500 -0.203 0.000 1.047 38 K HN 0.381 nan 8.250 nan 0.000 0.458 39 Y N 0.773 121.070 120.300 -0.004 0.000 2.837 39 Y HA 0.132 4.682 4.550 -0.000 0.000 0.356 39 Y C 1.295 177.187 175.900 -0.014 0.000 1.035 39 Y CA -0.443 57.654 58.100 -0.006 0.000 1.165 39 Y CB 0.797 39.258 38.460 0.001 0.000 1.147 39 Y HN 0.516 nan 8.280 nan 0.000 0.628 40 S N 0.626 116.343 115.700 0.029 0.000 2.359 40 S HA -0.182 4.288 4.470 -0.000 0.000 0.224 40 S C 1.947 176.536 174.600 -0.018 0.000 1.035 40 S CA 1.383 59.575 58.200 -0.013 0.000 1.018 40 S CB -0.120 63.042 63.200 -0.063 0.000 0.876 40 S HN 0.662 nan 8.310 nan 0.000 0.448 41 L N 0.933 122.150 121.223 -0.009 0.000 2.141 41 L HA -0.052 4.288 4.340 -0.000 0.000 0.209 41 L C 2.769 179.663 176.870 0.041 0.000 1.094 41 L CA 0.924 55.752 54.840 -0.021 0.000 0.763 41 L CB -0.669 41.396 42.059 0.011 0.000 0.908 41 L HN 0.340 nan 8.230 nan 0.000 0.437 42 A N -0.019 122.848 122.820 0.078 0.000 1.898 42 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 42 A C 2.163 179.786 177.584 0.064 0.000 1.181 42 A CA 1.421 53.505 52.037 0.077 0.000 0.620 42 A CB -0.323 18.732 19.000 0.091 0.000 0.819 42 A HN 0.403 nan 8.150 nan 0.000 0.442 43 E N -0.607 119.634 120.200 0.067 0.000 2.017 43 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 43 E C 2.160 178.779 176.600 0.032 0.000 0.997 43 E CA 1.577 58.005 56.400 0.047 0.000 0.804 43 E CB -0.297 29.427 29.700 0.040 0.000 0.757 43 E HN 0.637 nan 8.360 nan 0.000 0.448 44 M N 0.235 119.843 119.600 0.014 0.000 2.080 44 M HA -0.144 4.336 4.480 -0.000 0.000 0.260 44 M C 2.483 178.812 176.300 0.049 0.000 1.068 44 M CA 1.821 57.128 55.300 0.012 0.000 1.109 44 M CB -0.597 31.977 32.600 -0.043 0.000 1.342 44 M HN 0.225 nan 8.290 nan 0.000 0.405 45 G N -0.307 108.528 108.800 0.057 0.000 2.418 45 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.217 45 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.217 45 G C 1.596 176.543 174.900 0.078 0.000 1.158 45 G CA 1.022 46.171 45.100 0.081 0.000 0.771 45 G HN 0.560 nan 8.290 nan 0.000 0.545 46 A N 0.895 123.754 122.820 0.065 0.000 1.968 46 A HA -0.013 4.307 4.320 -0.000 0.000 0.217 46 A C 2.266 179.912 177.584 0.103 0.000 1.169 46 A CA 1.676 53.756 52.037 0.071 0.000 0.638 46 A CB -0.301 18.723 19.000 0.039 0.000 0.812 46 A HN 0.335 nan 8.150 nan 0.000 0.446 47 N N -0.414 118.335 118.700 0.082 0.000 2.216 47 N HA -0.108 4.632 4.740 -0.000 0.000 0.183 47 N C 1.828 177.441 175.510 0.171 0.000 1.017 47 N CA 1.266 54.381 53.050 0.108 0.000 0.861 47 N CB -0.403 38.119 38.487 0.057 0.000 0.986 47 N HN 0.619 nan 8.380 nan 0.000 0.428 48 R N 0.428 121.007 120.500 0.131 0.000 2.092 48 R HA -0.020 4.320 4.340 -0.000 0.000 0.231 48 R C 1.986 178.372 176.300 0.143 0.000 1.119 48 R CA 0.680 56.856 56.100 0.127 0.000 0.970 48 R CB -0.255 30.109 30.300 0.106 0.000 0.864 48 R HN 0.051 nan 8.270 nan 0.000 0.440 49 L N 0.494 121.806 121.223 0.149 0.000 2.017 49 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 49 L C 1.984 178.976 176.870 0.203 0.000 1.073 49 L CA 1.781 56.705 54.840 0.140 0.000 0.745 49 L CB -0.860 41.255 42.059 0.093 0.000 0.894 49 L HN 0.371 nan 8.230 nan 0.000 0.432 50 W N 0.949 122.293 121.300 0.073 0.000 2.335 50 W HA -0.333 4.327 4.660 0.000 0.000 0.311 50 W C 2.530 179.184 176.519 0.226 0.000 1.213 50 W CA 2.321 59.753 57.345 0.145 0.000 1.274 50 W CB -0.148 29.343 29.460 0.051 0.000 1.148 50 W HN 0.332 nan 8.180 nan 0.000 0.498 51 K N 0.433 120.982 120.400 0.248 0.000 2.009 51 K HA -0.240 4.080 4.320 -0.000 0.000 0.210 51 K C 2.264 178.901 176.600 0.062 0.000 1.049 51 K CA 2.229 58.590 56.287 0.123 0.000 0.929 51 K CB -0.871 31.705 32.500 0.127 0.000 0.714 51 K HN 0.197 nan 8.250 nan 0.000 0.440 52 L N 1.546 122.810 121.223 0.069 0.000 2.012 52 L HA -0.193 4.146 4.340 -0.000 0.000 0.210 52 L C 2.601 179.470 176.870 -0.003 0.000 1.073 52 L CA 1.653 56.517 54.840 0.039 0.000 0.748 52 L CB -0.694 41.405 42.059 0.067 0.000 0.891 52 L HN 0.441 nan 8.230 nan 0.000 0.431 53 I N -3.400 117.144 120.570 -0.044 0.000 2.614 53 I HA -0.217 3.953 4.170 -0.000 0.000 0.258 53 I C 1.880 177.787 176.117 -0.350 0.000 1.189 53 I CA 1.464 62.668 61.300 -0.159 0.000 1.462 53 I CB -0.558 37.320 38.000 -0.204 0.000 1.092 53 I HN 0.245 nan 8.210 nan 0.000 0.442 54 H N 0.729 119.654 119.070 -0.241 0.000 2.562 54 H HA 0.187 4.743 4.556 -0.000 0.000 0.267 54 H C 1.683 176.933 175.328 -0.129 0.000 0.959 54 H CA 0.731 56.635 56.048 -0.240 0.000 1.204 54 H CB 0.374 29.908 29.762 -0.379 0.000 1.430 54 H HN 0.461 nan 8.280 nan 0.000 0.545 55 E N 0.042 120.240 120.200 -0.003 0.000 2.244 55 E HA 0.014 4.364 4.350 -0.000 0.000 0.196 55 E C 0.237 176.820 176.600 -0.029 0.000 0.939 55 E CA 0.123 56.518 56.400 -0.007 0.000 0.884 55 E CB 0.647 30.348 29.700 0.001 0.000 0.850 55 E HN 0.341 nan 8.360 nan 0.000 0.481 56 E N 1.320 121.494 120.200 -0.043 0.000 2.345 56 E HA 0.002 4.352 4.350 -0.000 0.000 0.259 56 E C 0.456 177.018 176.600 -0.063 0.000 1.117 56 E CA -0.078 56.276 56.400 -0.077 0.000 0.913 56 E CB 0.689 30.324 29.700 -0.108 0.000 1.057 56 E HN 0.031 nan 8.360 nan 0.000 0.432 57 D N 0.313 120.652 120.400 -0.102 0.000 2.126 57 D HA -0.130 4.510 4.640 -0.000 0.000 0.190 57 D C 0.538 176.932 176.300 0.157 0.000 1.001 57 D CA 1.693 55.690 54.000 -0.005 0.000 0.841 57 D CB 0.063 40.816 40.800 -0.079 0.000 0.949 57 D HN 0.355 nan 8.370 nan 0.000 0.446 58 F N -3.138 116.807 119.950 -0.007 0.000 2.719 58 F HA 0.457 4.984 4.527 -0.000 0.000 0.309 58 F C -1.350 174.463 175.800 0.022 0.000 1.138 58 F CA -1.368 56.637 58.000 0.009 0.000 0.943 58 F CB 1.124 40.127 39.000 0.005 0.000 1.304 58 F HN -0.385 nan 8.300 nan 0.000 0.445 59 V N 3.353 123.398 119.914 0.218 0.000 2.350 59 V HA 0.410 4.530 4.120 -0.000 0.000 0.276 59 V C -0.868 175.338 176.094 0.187 0.000 1.028 59 V CA -0.599 61.799 62.300 0.164 0.000 0.860 59 V CB 1.139 33.123 31.823 0.268 0.000 0.990 59 V HN 0.823 nan 8.190 nan 0.000 0.453 60 N N 4.174 122.949 118.700 0.125 0.000 2.370 60 N HA 0.848 5.588 4.740 -0.000 0.000 0.303 60 N C -0.697 174.810 175.510 -0.004 0.000 1.103 60 N CA -0.587 52.497 53.050 0.056 0.000 0.848 60 N CB 2.483 41.089 38.487 0.198 0.000 1.235 60 N HN 0.677 nan 8.380 nan 0.000 0.496 61 A N 0.936 123.710 122.820 -0.078 0.000 2.532 61 A HA 0.805 5.125 4.320 -0.000 0.000 0.290 61 A C -1.272 176.354 177.584 0.070 0.000 1.143 61 A CA -0.800 51.260 52.037 0.038 0.000 0.728 61 A CB 1.187 20.264 19.000 0.128 0.000 1.317 61 A HN 0.589 nan 8.150 nan 0.000 0.414 62 L N 0.495 121.802 121.223 0.141 0.000 2.370 62 L HA 0.644 4.984 4.340 -0.000 0.000 0.266 62 L C 0.713 177.745 176.870 0.271 0.000 1.002 62 L CA -1.012 53.925 54.840 0.161 0.000 0.818 62 L CB 2.118 44.242 42.059 0.108 0.000 1.325 62 L HN 0.885 nan 8.230 nan 0.000 0.418 63 G N 1.376 110.381 108.800 0.342 0.000 2.356 63 G HA2 0.456 4.416 3.960 -0.000 0.000 0.273 63 G HA3 0.456 4.416 3.960 -0.000 0.000 0.273 63 G C -0.074 174.965 174.900 0.232 0.000 1.213 63 G CA -0.096 45.238 45.100 0.390 0.000 0.955 63 G HN 0.713 nan 8.290 nan 0.000 0.454 64 A N 2.651 125.572 122.820 0.168 0.000 2.301 64 A HA 0.569 4.889 4.320 -0.000 0.000 0.312 64 A C 0.837 178.489 177.584 0.113 0.000 1.182 64 A CA -0.671 51.444 52.037 0.130 0.000 0.826 64 A CB 0.879 19.943 19.000 0.107 0.000 1.134 64 A HN 1.175 nan 8.150 nan 0.000 0.501 65 L N 1.098 122.392 121.223 0.118 0.000 2.693 65 L HA 0.402 4.742 4.340 -0.000 0.000 0.235 65 L C 0.482 177.394 176.870 0.069 0.000 1.127 65 L CA 0.217 55.119 54.840 0.104 0.000 0.914 65 L CB -1.203 40.944 42.059 0.147 0.000 1.193 65 L HN 0.649 nan 8.230 nan 0.000 0.502 66 S N -2.332 113.406 115.700 0.063 0.000 2.570 66 S HA 0.669 5.139 4.470 -0.000 0.000 0.270 66 S C 0.802 175.427 174.600 0.043 0.000 1.149 66 S CA -0.241 57.985 58.200 0.044 0.000 0.837 66 S CB 0.956 64.178 63.200 0.038 0.000 1.124 66 S HN 0.152 nan 8.310 nan 0.000 0.465 67 G N 1.536 110.353 108.800 0.028 0.000 2.476 67 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.218 67 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.218 67 G C 1.080 175.993 174.900 0.022 0.000 1.164 67 G CA 1.141 46.254 45.100 0.022 0.000 0.768 67 G HN 0.848 nan 8.290 nan 0.000 0.560 68 N N 0.003 118.714 118.700 0.018 0.000 2.094 68 N HA -0.150 4.590 4.740 -0.000 0.000 0.191 68 N C 2.405 177.948 175.510 0.054 0.000 1.023 68 N CA 1.117 54.181 53.050 0.024 0.000 0.857 68 N CB -0.142 38.358 38.487 0.021 0.000 1.013 68 N HN 0.444 nan 8.380 nan 0.000 0.426 69 Q N 0.557 120.395 119.800 0.063 0.000 2.050 69 Q HA -0.113 4.227 4.340 -0.000 0.000 0.202 69 Q C 2.317 178.373 176.000 0.094 0.000 0.980 69 Q CA 1.339 57.191 55.803 0.083 0.000 0.840 69 Q CB -0.160 28.630 28.738 0.087 0.000 0.898 69 Q HN 0.395 nan 8.270 nan 0.000 0.424 70 A N 1.173 124.046 122.820 0.088 0.000 1.917 70 A HA -0.266 4.054 4.320 -0.000 0.000 0.219 70 A C 2.050 179.707 177.584 0.122 0.000 1.182 70 A CA 1.861 53.958 52.037 0.099 0.000 0.633 70 A CB -0.653 18.398 19.000 0.085 0.000 0.819 70 A HN 0.466 nan 8.150 nan 0.000 0.448 71 M N -1.195 118.472 119.600 0.111 0.000 2.086 71 M HA -0.199 4.281 4.480 -0.000 0.000 0.261 71 M C 2.093 178.527 176.300 0.222 0.000 1.067 71 M CA 1.806 57.207 55.300 0.168 0.000 1.116 71 M CB -0.195 32.430 32.600 0.041 0.000 1.348 71 M HN 0.348 nan 8.290 nan 0.000 0.407 72 Q N 0.042 119.935 119.800 0.155 0.000 2.167 72 Q HA -0.118 4.222 4.340 -0.000 0.000 0.202 72 Q C 1.977 178.061 176.000 0.140 0.000 0.970 72 Q CA 1.664 57.565 55.803 0.163 0.000 0.855 72 Q CB -0.580 28.255 28.738 0.162 0.000 0.911 72 Q HN 0.651 nan 8.270 nan 0.000 0.438 73 M N -0.324 119.349 119.600 0.122 0.000 2.108 73 M HA -0.164 4.316 4.480 -0.000 0.000 0.261 73 M C 2.182 178.525 176.300 0.073 0.000 1.066 73 M CA 1.254 56.611 55.300 0.095 0.000 1.107 73 M CB -0.263 32.397 32.600 0.100 0.000 1.356 73 M HN -0.028 nan 8.290 nan 0.000 0.406 74 V N -0.326 119.642 119.914 0.090 0.000 2.453 74 V HA -0.200 3.920 4.120 -0.000 0.000 0.247 74 V C 2.317 178.352 176.094 -0.098 0.000 1.048 74 V CA 1.573 63.877 62.300 0.007 0.000 1.049 74 V CB -0.779 31.076 31.823 0.054 0.000 0.672 74 V HN 0.447 nan 8.190 nan 0.000 0.457 75 R N 0.580 121.095 120.500 0.025 0.000 2.105 75 R HA -0.160 4.180 4.340 -0.000 0.000 0.239 75 R C 2.098 178.394 176.300 -0.008 0.000 1.135 75 R CA 1.706 57.809 56.100 0.005 0.000 0.967 75 R CB -0.342 30.078 30.300 0.199 0.000 0.861 75 R HN 0.492 nan 8.270 nan 0.000 0.442 76 A N -0.884 121.954 122.820 0.031 0.000 2.167 76 A HA 0.157 4.477 4.320 -0.000 0.000 0.214 76 A C 1.386 178.964 177.584 -0.009 0.000 1.151 76 A CA 1.057 53.110 52.037 0.028 0.000 0.735 76 A CB 0.002 19.030 19.000 0.048 0.000 0.802 76 A HN 0.608 nan 8.150 nan 0.000 0.467 77 G N -1.809 106.968 108.800 -0.038 0.000 2.192 77 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.193 77 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.193 77 G C 0.080 174.955 174.900 -0.043 0.000 0.999 77 G CA -0.085 44.980 45.100 -0.058 0.000 0.659 77 G HN 0.321 nan 8.290 nan 0.000 0.503 78 L N -0.028 121.186 121.223 -0.015 0.000 2.461 78 L HA 0.365 4.705 4.340 -0.000 0.000 0.272 78 L C 1.535 178.412 176.870 0.011 0.000 1.197 78 L CA 0.328 55.173 54.840 0.008 0.000 0.836 78 L CB 0.806 42.888 42.059 0.039 0.000 1.105 78 L HN 0.086 nan 8.230 nan 0.000 0.477 79 K N 1.211 121.631 120.400 0.033 0.000 2.355 79 K HA 0.353 4.673 4.320 -0.000 0.000 0.198 79 K C -0.112 176.549 176.600 0.102 0.000 1.039 79 K CA 0.017 56.331 56.287 0.044 0.000 1.075 79 K CB 0.988 33.505 32.500 0.029 0.000 0.870 79 K HN 0.689 nan 8.250 nan 0.000 0.540 80 A N 0.624 123.533 122.820 0.148 0.000 2.556 80 A HA 0.718 5.038 4.320 -0.000 0.000 0.294 80 A C -1.472 176.246 177.584 0.224 0.000 1.091 80 A CA -0.720 51.449 52.037 0.220 0.000 0.704 80 A CB 1.119 20.352 19.000 0.387 0.000 1.300 80 A HN 0.086 nan 8.150 nan 0.000 0.406 81 I N 0.865 121.573 120.570 0.230 0.000 2.509 81 I HA 0.383 4.553 4.170 -0.000 0.000 0.293 81 I C -1.077 175.203 176.117 0.272 0.000 1.020 81 I CA -0.553 60.874 61.300 0.211 0.000 1.088 81 I CB 1.908 39.992 38.000 0.141 0.000 1.267 81 I HN 0.722 nan 8.210 nan 0.000 0.430 82 Y N 6.707 127.107 120.300 0.166 0.000 2.361 82 Y HA 0.674 5.224 4.550 -0.000 0.000 0.332 82 Y C -1.249 174.713 175.900 0.103 0.000 1.101 82 Y CA -0.947 57.237 58.100 0.140 0.000 1.137 82 Y CB 1.494 40.033 38.460 0.131 0.000 1.207 82 Y HN 0.462 nan 8.280 nan 0.000 0.463 83 L N 6.320 127.037 121.223 -0.843 0.000 2.388 83 L HA 0.429 4.769 4.340 -0.000 0.000 0.267 83 L C -0.711 175.706 176.870 -0.754 0.000 0.995 83 L CA -0.382 54.136 54.840 -0.537 0.000 0.864 83 L CB 0.852 42.745 42.059 -0.276 0.000 1.216 83 L HN 0.731 nan 8.230 nan 0.000 0.430 84 S N 2.522 118.019 115.700 -0.340 0.000 2.545 84 S HA 0.365 4.835 4.470 -0.000 0.000 0.275 84 S C 1.228 175.927 174.600 0.164 0.000 1.299 84 S CA 0.153 58.400 58.200 0.078 0.000 1.048 84 S CB 1.653 65.089 63.200 0.394 0.000 0.938 84 S HN 0.806 nan 8.310 nan 0.000 0.496 85 G N 3.179 112.143 108.800 0.273 0.000 2.430 85 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.216 85 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.216 85 G C 1.030 176.142 174.900 0.353 0.000 1.146 85 G CA 0.143 45.434 45.100 0.319 0.000 0.793 85 G HN 0.887 nan 8.290 nan 0.000 0.537 86 W N 1.315 122.732 121.300 0.194 0.000 2.335 86 W HA -0.162 4.498 4.660 0.000 0.000 0.311 86 W C 2.835 179.391 176.519 0.062 0.000 1.213 86 W CA 1.812 59.234 57.345 0.127 0.000 1.274 86 W CB 0.129 29.652 29.460 0.105 0.000 1.148 86 W HN 0.246 nan 8.180 nan 0.000 0.498 87 Q N -0.611 119.517 119.800 0.546 0.000 2.123 87 Q HA -0.185 4.155 4.340 -0.000 0.000 0.199 87 Q C 2.082 178.163 176.000 0.134 0.000 0.966 87 Q CA 1.761 57.804 55.803 0.400 0.000 0.845 87 Q CB -0.532 28.425 28.738 0.364 0.000 0.907 87 Q HN 0.221 nan 8.270 nan 0.000 0.439 88 V N 1.215 121.148 119.914 0.031 0.000 2.287 88 V HA -0.309 3.811 4.120 -0.000 0.000 0.248 88 V C 2.312 178.225 176.094 -0.301 0.000 1.053 88 V CA 1.943 64.127 62.300 -0.192 0.000 1.027 88 V CB -0.972 30.635 31.823 -0.361 0.000 0.646 88 V HN 0.402 nan 8.190 nan 0.000 0.447 89 A N -0.298 122.399 122.820 -0.205 0.000 1.972 89 A HA -0.095 4.225 4.320 -0.000 0.000 0.219 89 A C 2.359 179.898 177.584 -0.076 0.000 1.169 89 A CA 2.132 54.156 52.037 -0.022 0.000 0.635 89 A CB -0.603 18.456 19.000 0.098 0.000 0.810 89 A HN 0.583 nan 8.150 nan 0.000 0.446 90 A N -1.672 121.050 122.820 -0.164 0.000 1.898 90 A HA 0.113 4.433 4.320 -0.000 0.000 0.214 90 A C 1.501 179.090 177.584 0.008 0.000 1.183 90 A CA 1.895 53.847 52.037 -0.141 0.000 0.622 90 A CB -0.032 18.892 19.000 -0.127 0.000 0.824 90 A HN 0.397 nan 8.150 nan 0.000 0.444 91 D N -3.474 116.949 120.400 0.037 0.000 2.682 91 D HA 0.368 5.008 4.640 -0.000 0.000 0.291 91 D C -0.287 176.021 176.300 0.013 0.000 1.585 91 D CA 0.691 54.720 54.000 0.048 0.000 0.845 91 D CB 0.564 41.441 40.800 0.128 0.000 1.323 91 D HN 0.281 nan 8.370 nan 0.000 0.438 92 A N 1.039 123.841 122.820 -0.031 0.000 3.455 92 A HA 0.439 4.759 4.320 -0.000 0.000 0.225 92 A C -0.494 177.018 177.584 -0.120 0.000 1.052 92 A CA -0.718 51.289 52.037 -0.050 0.000 1.005 92 A CB -0.593 18.396 19.000 -0.019 0.000 1.318 92 A HN 0.218 nan 8.150 nan 0.000 0.639 93 N N -1.671 116.957 118.700 -0.120 0.000 2.577 93 N HA 0.544 5.284 4.740 -0.000 0.000 0.285 93 N C 0.464 175.943 175.510 -0.051 0.000 1.309 93 N CA -0.001 52.959 53.050 -0.151 0.000 0.798 93 N CB 0.696 39.049 38.487 -0.224 0.000 1.463 93 N HN -0.048 nan 8.380 nan 0.000 0.518 94 T N -4.537 110.009 114.554 -0.014 0.000 3.144 94 T HA 0.319 4.669 4.350 -0.000 0.000 0.249 94 T C 1.048 175.773 174.700 0.042 0.000 1.089 94 T CA 0.171 62.275 62.100 0.007 0.000 0.989 94 T CB -0.323 68.545 68.868 0.000 0.000 0.992 94 T HN 0.650 nan 8.240 nan 0.000 0.540 95 A N 0.912 123.783 122.820 0.086 0.000 2.348 95 A HA 0.585 4.905 4.320 -0.000 0.000 0.224 95 A C 1.205 178.800 177.584 0.020 0.000 1.227 95 A CA -0.063 52.030 52.037 0.094 0.000 0.885 95 A CB -0.280 18.855 19.000 0.225 0.000 0.933 95 A HN 0.382 nan 8.150 nan 0.000 0.506 96 S N -1.182 114.512 115.700 -0.010 0.000 3.628 96 S HA -0.067 4.403 4.470 -0.000 0.000 0.373 96 S C 0.161 174.702 174.600 -0.098 0.000 0.968 96 S CA 0.648 58.820 58.200 -0.046 0.000 1.215 96 S CB -1.885 61.296 63.200 -0.032 0.000 0.912 96 S HN 1.818 nan 8.310 nan 0.000 0.495 97 A N 0.446 123.163 122.820 -0.172 0.000 2.566 97 A HA 0.874 5.194 4.320 -0.000 0.000 0.292 97 A C -0.485 176.871 177.584 -0.381 0.000 1.112 97 A CA -0.728 51.104 52.037 -0.342 0.000 0.707 97 A CB 1.346 19.979 19.000 -0.612 0.000 1.302 97 A HN 0.521 nan 8.150 nan 0.000 0.409 98 M N 1.478 120.857 119.600 -0.369 0.000 2.157 98 M HA 0.659 5.139 4.480 -0.000 0.000 0.354 98 M C -2.014 174.100 176.300 -0.309 0.000 1.170 98 M CA -0.098 55.055 55.300 -0.244 0.000 1.060 98 M CB 0.488 33.018 32.600 -0.116 0.000 1.615 98 M HN 0.664 nan 8.290 nan 0.000 0.460 99 Y N 4.872 125.121 120.300 -0.085 0.000 2.576 99 Y HA 0.666 5.216 4.550 -0.000 0.000 0.346 99 Y C -2.229 173.540 175.900 -0.218 0.000 1.018 99 Y CA -2.222 55.823 58.100 -0.091 0.000 1.050 99 Y CB 1.200 39.653 38.460 -0.012 0.000 1.280 99 Y HN 0.557 nan 8.280 nan 0.000 0.474 100 P HA 0.044 nan 4.420 nan 0.000 0.275 100 P C -0.625 176.555 177.300 -0.200 0.000 1.266 100 P CA -0.197 62.794 63.100 -0.181 0.000 0.793 100 P CB 0.933 32.591 31.700 -0.071 0.000 1.074 101 D N 0.005 120.245 120.400 -0.265 0.000 2.619 101 D HA 0.074 4.714 4.640 -0.000 0.000 0.224 101 D C 0.032 176.282 176.300 -0.082 0.000 1.133 101 D CA 0.257 54.154 54.000 -0.171 0.000 1.017 101 D CB -0.570 40.164 40.800 -0.109 0.000 1.077 101 D HN 0.187 nan 8.370 nan 0.000 0.503 102 Q N 0.529 120.254 119.800 -0.125 0.000 2.063 102 Q HA 0.164 4.504 4.340 -0.000 0.000 0.245 102 Q C -0.183 175.665 176.000 -0.255 0.000 0.828 102 Q CA -0.323 55.384 55.803 -0.160 0.000 1.089 102 Q CB 0.656 29.316 28.738 -0.130 0.000 1.232 102 Q HN 0.170 nan 8.270 nan 0.000 0.445 103 S N 0.679 116.175 115.700 -0.340 0.000 3.559 103 S HA -0.186 4.284 4.470 -0.000 0.000 0.369 103 S C 0.767 175.096 174.600 -0.451 0.000 0.987 103 S CA 0.417 58.289 58.200 -0.546 0.000 1.187 103 S CB -1.142 61.666 63.200 -0.653 0.000 0.914 103 S HN 0.522 nan 8.310 nan 0.000 0.480 104 L N -0.786 120.149 121.223 -0.480 0.000 2.375 104 L HA 0.140 4.480 4.340 -0.000 0.000 0.215 104 L C 1.204 177.772 176.870 -0.503 0.000 1.108 104 L CA 0.462 54.963 54.840 -0.565 0.000 0.830 104 L CB -0.098 41.405 42.059 -0.926 0.000 0.959 104 L HN 0.689 nan 8.230 nan 0.000 0.457 105 Y N -0.840 119.341 120.300 -0.199 0.000 2.334 105 Y HA 0.595 5.145 4.550 -0.000 0.000 0.325 105 Y C -2.511 173.419 175.900 0.051 0.000 1.308 105 Y CA -3.969 54.137 58.100 0.011 0.000 1.389 105 Y CB -1.305 37.244 38.460 0.149 0.000 1.328 105 Y HN -0.218 nan 8.280 nan 0.000 0.532 106 P HA 0.208 nan 4.420 nan 0.000 0.275 106 P C 0.068 177.307 177.300 -0.102 0.000 1.227 106 P CA 0.106 63.235 63.100 0.048 0.000 0.781 106 P CB 1.317 33.043 31.700 0.043 0.000 0.906 107 A N 3.469 126.014 122.820 -0.458 0.000 2.139 107 A HA -0.224 4.096 4.320 -0.000 0.000 0.221 107 A C 1.648 178.894 177.584 -0.564 0.000 1.159 107 A CA 1.780 53.194 52.037 -1.039 0.000 0.662 107 A CB -1.151 17.285 19.000 -0.939 0.000 0.796 107 A HN 0.704 nan 8.150 nan 0.000 0.463 108 N N 0.242 118.766 118.700 -0.293 0.000 2.467 108 N HA 0.138 4.878 4.740 -0.000 0.000 0.184 108 N C 1.362 176.765 175.510 -0.178 0.000 1.106 108 N CA 1.172 54.086 53.050 -0.227 0.000 0.892 108 N CB -0.592 37.806 38.487 -0.148 0.000 0.969 108 N HN 0.313 nan 8.380 nan 0.000 0.454 109 A N 0.926 123.689 122.820 -0.094 0.000 1.877 109 A HA 0.065 4.385 4.320 -0.000 0.000 0.216 109 A C 2.365 179.872 177.584 -0.130 0.000 1.186 109 A CA 1.754 53.730 52.037 -0.100 0.000 0.620 109 A CB -1.511 17.388 19.000 -0.168 0.000 0.822 109 A HN 0.402 nan 8.150 nan 0.000 0.443 110 G N 0.085 108.829 108.800 -0.095 0.000 2.514 110 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.217 110 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.217 110 G C -0.244 174.591 174.900 -0.109 0.000 1.198 110 G CA 1.362 46.443 45.100 -0.032 0.000 0.780 110 G HN 0.484 nan 8.290 nan 0.000 0.565 111 P HA -0.064 nan 4.420 nan 0.000 0.216 111 P C 1.842 179.073 177.300 -0.114 0.000 1.150 111 P CA 1.156 64.030 63.100 -0.376 0.000 0.837 111 P CB 0.051 31.442 31.700 -0.515 0.000 0.786 112 E N -0.706 119.424 120.200 -0.116 0.000 2.085 112 E HA -0.175 4.175 4.350 -0.000 0.000 0.194 112 E C 1.935 178.521 176.600 -0.023 0.000 0.994 112 E CA 0.963 57.327 56.400 -0.060 0.000 0.801 112 E CB -1.053 28.607 29.700 -0.066 0.000 0.743 112 E HN 0.181 nan 8.360 nan 0.000 0.453 113 L N 0.953 122.164 121.223 -0.019 0.000 2.046 113 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 113 L C 2.201 179.096 176.870 0.042 0.000 1.077 113 L CA 1.980 56.824 54.840 0.008 0.000 0.747 113 L CB -0.771 41.288 42.059 0.001 0.000 0.896 113 L HN 0.036 nan 8.230 nan 0.000 0.432 114 A N -0.619 122.251 122.820 0.083 0.000 1.933 114 A HA -0.267 4.053 4.320 -0.000 0.000 0.218 114 A C 2.435 180.071 177.584 0.086 0.000 1.175 114 A CA 1.913 54.017 52.037 0.111 0.000 0.628 114 A CB -0.586 18.543 19.000 0.214 0.000 0.814 114 A HN 0.516 nan 8.150 nan 0.000 0.444 115 K N -0.353 120.086 120.400 0.065 0.000 2.057 115 K HA -0.137 4.183 4.320 -0.000 0.000 0.207 115 K C 2.242 178.872 176.600 0.051 0.000 1.049 115 K CA 1.354 57.675 56.287 0.057 0.000 0.931 115 K CB -0.201 32.320 32.500 0.034 0.000 0.714 115 K HN 0.420 nan 8.250 nan 0.000 0.440 116 R N 0.365 120.885 120.500 0.034 0.000 2.103 116 R HA -0.130 4.210 4.340 -0.000 0.000 0.242 116 R C 2.366 178.685 176.300 0.032 0.000 1.142 116 R CA 1.957 58.073 56.100 0.026 0.000 0.960 116 R CB -0.421 29.888 30.300 0.015 0.000 0.858 116 R HN 0.292 nan 8.270 nan 0.000 0.439 117 I N 0.896 121.492 120.570 0.044 0.000 2.202 117 I HA -0.276 3.894 4.170 -0.000 0.000 0.242 117 I C 1.936 178.085 176.117 0.055 0.000 1.091 117 I CA 1.043 62.372 61.300 0.048 0.000 1.368 117 I CB -0.355 37.681 38.000 0.060 0.000 1.058 117 I HN 0.181 nan 8.210 nan 0.000 0.410 118 N N 0.741 119.494 118.700 0.089 0.000 2.205 118 N HA -0.151 4.589 4.740 -0.000 0.000 0.186 118 N C 1.911 177.489 175.510 0.114 0.000 1.015 118 N CA 1.084 54.220 53.050 0.143 0.000 0.862 118 N CB -0.201 38.400 38.487 0.189 0.000 0.986 118 N HN 0.294 nan 8.380 nan 0.000 0.429 119 R N 0.093 120.635 120.500 0.070 0.000 2.090 119 R HA 0.037 4.377 4.340 -0.000 0.000 0.228 119 R C 1.905 178.194 176.300 -0.020 0.000 1.110 119 R CA 0.956 57.082 56.100 0.043 0.000 0.973 119 R CB -0.891 29.431 30.300 0.037 0.000 0.869 119 R HN 0.244 nan 8.270 nan 0.000 0.440 120 T N 2.126 116.658 114.554 -0.037 0.000 2.788 120 T HA -0.049 4.301 4.350 -0.000 0.000 0.268 120 T C 2.027 176.612 174.700 -0.191 0.000 1.044 120 T CA 0.960 63.005 62.100 -0.092 0.000 1.139 120 T CB -0.124 68.707 68.868 -0.061 0.000 0.867 120 T HN 0.125 nan 8.240 nan 0.000 0.454 121 L N 0.786 121.903 121.223 -0.177 0.000 2.093 121 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 121 L C 2.909 179.463 176.870 -0.527 0.000 1.085 121 L CA 1.219 55.865 54.840 -0.324 0.000 0.755 121 L CB -0.605 41.302 42.059 -0.254 0.000 0.904 121 L HN 0.291 nan 8.230 nan 0.000 0.435 122 Q N 0.480 120.100 119.800 -0.301 0.000 2.096 122 Q HA -0.292 4.048 4.340 -0.000 0.000 0.204 122 Q C 2.328 178.179 176.000 -0.249 0.000 0.982 122 Q CA 1.859 57.597 55.803 -0.108 0.000 0.850 122 Q CB 0.040 28.862 28.738 0.140 0.000 0.901 122 Q HN 0.214 nan 8.270 nan 0.000 0.422 123 R N 0.162 120.493 120.500 -0.281 0.000 2.075 123 R HA -0.045 4.295 4.340 -0.000 0.000 0.232 123 R C 2.041 178.035 176.300 -0.509 0.000 1.126 123 R CA 1.567 57.454 56.100 -0.356 0.000 0.963 123 R CB -0.745 29.425 30.300 -0.216 0.000 0.858 123 R HN 0.361 nan 8.270 nan 0.000 0.435 124 A N 0.373 122.795 122.820 -0.663 0.000 1.883 124 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 124 A C 1.995 178.907 177.584 -1.119 0.000 1.186 124 A CA 2.154 53.540 52.037 -1.086 0.000 0.624 124 A CB -1.053 16.867 19.000 -1.801 0.000 0.822 124 A HN 0.575 nan 8.150 nan 0.000 0.444 125 D N -1.119 118.706 120.400 -0.958 0.000 2.117 125 D HA -0.188 4.452 4.640 -0.000 0.000 0.197 125 D C 2.121 178.282 176.300 -0.232 0.000 0.987 125 D CA 1.698 55.455 54.000 -0.404 0.000 0.829 125 D CB -0.162 40.588 40.800 -0.083 0.000 0.961 125 D HN 0.605 nan 8.370 nan 0.000 0.460 126 Q N -0.374 119.220 119.800 -0.343 0.000 2.170 126 Q HA -0.093 4.247 4.340 -0.000 0.000 0.203 126 Q C 2.345 178.113 176.000 -0.388 0.000 0.976 126 Q CA 0.902 56.457 55.803 -0.414 0.000 0.858 126 Q CB 0.008 28.248 28.738 -0.830 0.000 0.907 126 Q HN 0.464 nan 8.270 nan 0.000 0.433 127 I N 0.757 121.086 120.570 -0.402 0.000 2.113 127 I HA -0.293 3.877 4.170 -0.000 0.000 0.238 127 I C 2.118 178.198 176.117 -0.062 0.000 1.070 127 I CA 1.422 62.605 61.300 -0.196 0.000 1.332 127 I CB -0.191 37.682 38.000 -0.212 0.000 1.044 127 I HN 0.220 nan 8.210 nan 0.000 0.402 128 E N 0.021 120.186 120.200 -0.059 0.000 2.106 128 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 128 E C 2.141 178.780 176.600 0.066 0.000 0.984 128 E CA 1.701 58.133 56.400 0.053 0.000 0.806 128 E CB -0.139 29.668 29.700 0.178 0.000 0.750 128 E HN 0.482 nan 8.360 nan 0.000 0.458 129 T N 1.071 115.657 114.554 0.054 0.000 2.788 129 T HA -0.161 4.189 4.350 -0.000 0.000 0.268 129 T C 1.998 176.737 174.700 0.065 0.000 1.044 129 T CA 1.255 63.394 62.100 0.065 0.000 1.139 129 T CB -0.170 68.735 68.868 0.062 0.000 0.867 129 T HN 0.233 nan 8.240 nan 0.000 0.454 130 A N 1.373 124.240 122.820 0.079 0.000 2.015 130 A HA -0.065 4.255 4.320 -0.000 0.000 0.219 130 A C 2.128 179.750 177.584 0.063 0.000 1.163 130 A CA 1.231 53.327 52.037 0.097 0.000 0.646 130 A CB -0.406 18.710 19.000 0.193 0.000 0.806 130 A HN 0.549 nan 8.150 nan 0.000 0.448 131 E N -1.527 118.707 120.200 0.057 0.000 2.274 131 E HA 0.144 4.494 4.350 -0.000 0.000 0.194 131 E C 1.282 177.906 176.600 0.040 0.000 0.996 131 E CA 0.365 56.791 56.400 0.044 0.000 0.840 131 E CB -0.164 29.562 29.700 0.043 0.000 0.772 131 E HN 0.742 nan 8.360 nan 0.000 0.491 132 G N 1.565 110.392 108.800 0.045 0.000 2.148 132 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.254 132 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.254 132 G C 0.675 175.598 174.900 0.038 0.000 0.981 132 G CA 0.672 45.796 45.100 0.039 0.000 0.670 132 G HN 0.244 nan 8.290 nan 0.000 0.528 133 K N 0.183 120.608 120.400 0.042 0.000 2.440 133 K HA 0.494 4.814 4.320 -0.000 0.000 0.206 133 K C 1.240 177.866 176.600 0.044 0.000 1.025 133 K CA 0.325 56.635 56.287 0.039 0.000 1.135 133 K CB 0.732 33.254 32.500 0.037 0.000 0.856 133 K HN 1.459 nan 8.250 nan 0.000 0.502 134 G N 1.254 110.086 108.800 0.052 0.000 2.756 134 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.678 134 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.678 134 G C -0.651 174.295 174.900 0.077 0.000 1.349 134 G CA -1.030 44.104 45.100 0.057 0.000 0.847 134 G HN 0.077 nan 8.290 nan 0.000 0.548 135 L N 0.220 121.488 121.223 0.075 0.000 2.439 135 L HA 0.487 4.827 4.340 -0.000 0.000 0.261 135 L C 1.931 178.819 176.870 0.029 0.000 1.153 135 L CA 0.053 54.950 54.840 0.095 0.000 0.808 135 L CB 1.531 43.620 42.059 0.050 0.000 1.126 135 L HN 0.983 nan 8.230 nan 0.000 0.460 136 S N 0.109 115.827 115.700 0.029 0.000 2.605 136 S HA 0.250 4.720 4.470 -0.000 0.000 0.217 136 S C 0.064 174.559 174.600 -0.175 0.000 0.958 136 S CA -0.256 57.927 58.200 -0.030 0.000 0.919 136 S CB -0.443 62.789 63.200 0.053 0.000 0.780 136 S HN 0.462 nan 8.310 nan 0.000 0.507 137 V N -3.183 116.549 119.914 -0.302 0.000 3.206 137 V HA 0.547 4.667 4.120 -0.000 0.000 0.305 137 V C -0.020 175.904 176.094 -0.283 0.000 1.257 137 V CA -0.893 61.172 62.300 -0.393 0.000 1.057 137 V CB 0.871 32.222 31.823 -0.786 0.000 1.075 137 V HN -0.037 nan 8.190 nan 0.000 0.443 138 D N 0.625 120.894 120.400 -0.218 0.000 2.097 138 D HA 0.095 4.735 4.640 -0.000 0.000 0.195 138 D C 0.865 177.102 176.300 -0.106 0.000 0.989 138 D CA 2.532 56.458 54.000 -0.123 0.000 0.827 138 D CB 0.170 40.920 40.800 -0.083 0.000 0.966 138 D HN 0.907 nan 8.370 nan 0.000 0.456 139 T N -2.548 111.909 114.554 -0.162 0.000 2.886 139 T HA 0.209 4.559 4.350 -0.000 0.000 0.330 139 T C -0.794 173.775 174.700 -0.218 0.000 1.488 139 T CA -0.695 61.360 62.100 -0.075 0.000 1.054 139 T CB 0.059 68.987 68.868 0.100 0.000 1.348 139 T HN 0.012 nan 8.240 nan 0.000 0.489 140 W N 1.755 123.014 121.300 -0.068 0.000 2.518 140 W HA 0.267 4.927 4.660 -0.000 0.000 0.273 140 W C 0.547 176.859 176.519 -0.346 0.000 1.247 140 W CA -0.311 56.863 57.345 -0.285 0.000 1.288 140 W CB 0.087 29.252 29.460 -0.491 0.000 1.107 140 W HN 0.529 nan 8.180 nan 0.000 0.586 141 F N 1.230 121.299 119.950 0.198 0.000 2.669 141 F HA 0.392 4.919 4.527 -0.000 0.000 0.353 141 F C 0.989 176.846 175.800 0.095 0.000 1.192 141 F CA -1.070 57.013 58.000 0.139 0.000 1.317 141 F CB -1.115 37.953 39.000 0.113 0.000 1.652 141 F HN -0.284 nan 8.300 nan 0.000 0.608 142 A N 2.552 125.477 122.820 0.174 0.000 2.498 142 A HA 0.334 4.654 4.320 -0.000 0.000 0.239 142 A C -2.097 175.580 177.584 0.155 0.000 1.068 142 A CA -1.192 50.927 52.037 0.136 0.000 0.766 142 A CB -0.345 18.715 19.000 0.100 0.000 1.003 142 A HN 0.198 nan 8.150 nan 0.000 0.497 143 P HA 0.226 nan 4.420 nan 0.000 0.271 143 P C -0.705 176.652 177.300 0.096 0.000 1.216 143 P CA 0.405 63.570 63.100 0.110 0.000 0.771 143 P CB 0.397 32.148 31.700 0.086 0.000 0.864 144 I N 2.728 123.333 120.570 0.059 0.000 2.331 144 I HA 0.220 4.390 4.170 -0.000 0.000 0.292 144 I C 0.125 176.201 176.117 -0.069 0.000 0.998 144 I CA -0.900 60.413 61.300 0.022 0.000 1.267 144 I CB 1.433 39.438 38.000 0.009 0.000 1.386 144 I HN -0.025 nan 8.210 nan 0.000 0.476 145 V N 6.175 126.043 119.914 -0.077 0.000 2.370 145 V HA 0.682 4.802 4.120 -0.000 0.000 0.283 145 V C 0.296 176.252 176.094 -0.229 0.000 1.023 145 V CA -0.352 61.840 62.300 -0.180 0.000 0.857 145 V CB 1.269 32.898 31.823 -0.324 0.000 0.985 145 V HN 0.856 nan 8.190 nan 0.000 0.443 146 A N 3.343 125.918 122.820 -0.407 0.000 2.380 146 A HA 0.697 5.017 4.320 -0.000 0.000 0.315 146 A C -0.761 176.405 177.584 -0.697 0.000 1.101 146 A CA -0.616 51.051 52.037 -0.617 0.000 0.771 146 A CB 1.424 19.856 19.000 -0.947 0.000 1.287 146 A HN 0.696 nan 8.150 nan 0.000 0.436 147 D N 1.745 121.783 120.400 -0.604 0.000 2.325 147 D HA 0.463 5.103 4.640 -0.000 0.000 0.251 147 D C 0.671 176.792 176.300 -0.298 0.000 1.196 147 D CA 0.489 54.035 54.000 -0.756 0.000 0.866 147 D CB 1.317 42.012 40.800 -0.175 0.000 1.101 147 D HN 0.495 nan 8.370 nan 0.000 0.476 148 A N 4.189 126.730 122.820 -0.464 0.000 2.379 148 A HA 0.171 4.491 4.320 -0.000 0.000 0.236 148 A C 1.065 178.605 177.584 -0.074 0.000 1.272 148 A CA 0.129 52.060 52.037 -0.177 0.000 0.886 148 A CB -0.294 18.275 19.000 -0.719 0.000 0.962 148 A HN 0.787 nan 8.150 nan 0.000 0.504 149 E N -1.435 118.707 120.200 -0.096 0.000 3.289 149 E HA -0.365 3.985 4.350 -0.000 0.000 0.386 149 E C 1.057 177.628 176.600 -0.049 0.000 1.526 149 E CA 1.252 57.608 56.400 -0.073 0.000 1.519 149 E CB -1.382 28.178 29.700 -0.233 0.000 1.657 149 E HN 0.864 nan 8.360 nan 0.000 0.479 150 A N 0.788 123.519 122.820 -0.148 0.000 2.460 150 A HA 0.522 4.842 4.320 -0.000 0.000 0.258 150 A C 1.351 178.999 177.584 0.106 0.000 1.300 150 A CA 1.313 53.332 52.037 -0.030 0.000 0.913 150 A CB 0.398 19.313 19.000 -0.142 0.000 1.031 150 A HN 1.169 nan 8.150 nan 0.000 0.512 151 G N -1.650 107.286 108.800 0.226 0.000 2.176 151 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.253 151 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.253 151 G C 0.443 175.569 174.900 0.376 0.000 0.979 151 G CA -0.058 45.292 45.100 0.416 0.000 0.641 151 G HN 0.981 nan 8.290 nan 0.000 0.530 152 F N -1.212 118.764 119.950 0.044 0.000 3.091 152 F HA 0.016 4.543 4.527 -0.000 0.000 0.288 152 F C 1.783 177.583 175.800 0.000 0.000 0.907 152 F CA 2.207 60.198 58.000 -0.015 0.000 1.028 152 F CB -1.299 37.679 39.000 -0.037 0.000 1.022 152 F HN 1.814 nan 8.300 nan 0.000 0.665 153 G N -1.137 107.714 108.800 0.085 0.000 2.204 153 G HA2 0.396 4.356 3.960 -0.000 0.000 0.153 153 G HA3 0.396 4.356 3.960 -0.000 0.000 0.153 153 G C 0.246 175.179 174.900 0.056 0.000 1.295 153 G CA -0.151 44.984 45.100 0.059 0.000 1.257 153 G HN 0.876 nan 8.290 nan 0.000 0.495 154 G N 0.112 108.943 108.800 0.051 0.000 2.532 154 G HA2 0.590 4.550 3.960 -0.000 0.000 0.291 154 G HA3 0.590 4.550 3.960 -0.000 0.000 0.291 154 G C -0.980 173.940 174.900 0.032 0.000 1.349 154 G CA 0.109 45.227 45.100 0.030 0.000 1.038 154 G HN 0.470 nan 8.290 nan 0.000 0.518 155 P HA -0.081 nan 4.420 nan 0.000 0.215 155 P C 2.145 179.464 177.300 0.031 0.000 1.153 155 P CA 0.927 64.015 63.100 -0.020 0.000 0.853 155 P CB 0.074 31.737 31.700 -0.061 0.000 0.788 156 L N -0.548 120.687 121.223 0.021 0.000 2.131 156 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 156 L C 2.000 178.966 176.870 0.160 0.000 1.092 156 L CA 1.487 56.367 54.840 0.068 0.000 0.759 156 L CB -0.931 41.131 42.059 0.006 0.000 0.903 156 L HN 0.035 nan 8.230 nan 0.000 0.435 157 D N 0.197 120.671 120.400 0.124 0.000 2.144 157 D HA -0.121 4.519 4.640 -0.000 0.000 0.200 157 D C 2.237 178.656 176.300 0.199 0.000 0.978 157 D CA 1.396 55.486 54.000 0.149 0.000 0.833 157 D CB 0.136 41.029 40.800 0.155 0.000 0.961 157 D HN 0.316 nan 8.370 nan 0.000 0.470 158 A N 1.072 124.009 122.820 0.194 0.000 1.883 158 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 158 A C 2.074 179.774 177.584 0.194 0.000 1.186 158 A CA 1.050 53.217 52.037 0.217 0.000 0.624 158 A CB -1.060 17.925 19.000 -0.025 0.000 0.822 158 A HN 0.219 nan 8.150 nan 0.000 0.444 159 F N 0.929 120.876 119.950 -0.004 0.000 2.091 159 F HA -0.203 4.324 4.527 -0.000 0.000 0.299 159 F C 2.319 178.126 175.800 0.011 0.000 1.103 159 F CA 2.313 60.300 58.000 -0.021 0.000 1.228 159 F CB -0.087 38.885 39.000 -0.047 0.000 0.984 159 F HN 0.226 nan 8.300 nan 0.000 0.477 160 E N 0.275 120.524 120.200 0.081 0.000 2.106 160 E HA -0.193 4.157 4.350 -0.000 0.000 0.192 160 E C 2.441 178.986 176.600 -0.091 0.000 0.984 160 E CA 1.381 57.749 56.400 -0.052 0.000 0.806 160 E CB -0.675 29.047 29.700 0.036 0.000 0.750 160 E HN 0.598 nan 8.360 nan 0.000 0.458 161 I N 0.150 120.722 120.570 0.004 0.000 2.439 161 I HA -0.242 3.928 4.170 -0.000 0.000 0.251 161 I C 2.285 178.430 176.117 0.047 0.000 1.139 161 I CA 0.609 61.890 61.300 -0.032 0.000 1.438 161 I CB 0.084 38.108 38.000 0.041 0.000 1.085 161 I HN 0.050 nan 8.210 nan 0.000 0.427 162 M N 1.281 120.977 119.600 0.159 0.000 2.065 162 M HA -0.258 4.222 4.480 -0.000 0.000 0.259 162 M C 2.064 178.346 176.300 -0.031 0.000 1.069 162 M CA 2.018 57.419 55.300 0.169 0.000 1.110 162 M CB -0.444 32.243 32.600 0.146 0.000 1.328 162 M HN -0.031 nan 8.290 nan 0.000 0.405 163 K N -0.439 119.830 120.400 -0.218 0.000 2.044 163 K HA -0.159 4.161 4.320 -0.000 0.000 0.210 163 K C 1.966 178.433 176.600 -0.220 0.000 1.049 163 K CA 1.718 57.825 56.287 -0.299 0.000 0.927 163 K CB -0.535 31.721 32.500 -0.406 0.000 0.713 163 K HN 0.497 nan 8.250 nan 0.000 0.443 164 A N 0.304 123.012 122.820 -0.187 0.000 1.902 164 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 164 A C 1.917 179.410 177.584 -0.151 0.000 1.181 164 A CA 1.357 53.277 52.037 -0.195 0.000 0.623 164 A CB -0.755 18.087 19.000 -0.263 0.000 0.818 164 A HN 0.276 nan 8.150 nan 0.000 0.443 165 Y N -0.044 120.195 120.300 -0.103 0.000 2.224 165 Y HA -0.132 4.418 4.550 -0.000 0.000 0.289 165 Y C 2.199 178.047 175.900 -0.088 0.000 1.146 165 Y CA 1.035 59.085 58.100 -0.084 0.000 1.182 165 Y CB -0.412 38.004 38.460 -0.074 0.000 0.983 165 Y HN 0.250 nan 8.280 nan 0.000 0.524 166 I N -0.382 120.204 120.570 0.026 0.000 2.202 166 I HA -0.275 3.895 4.170 -0.000 0.000 0.242 166 I C 2.179 178.230 176.117 -0.110 0.000 1.091 166 I CA 1.420 62.674 61.300 -0.077 0.000 1.368 166 I CB -0.390 37.481 38.000 -0.215 0.000 1.058 166 I HN 0.215 nan 8.210 nan 0.000 0.410 167 E N 0.901 120.990 120.200 -0.186 0.000 2.160 167 E HA -0.229 4.121 4.350 -0.000 0.000 0.195 167 E C 2.165 178.792 176.600 0.044 0.000 0.991 167 E CA 1.348 57.708 56.400 -0.067 0.000 0.810 167 E CB -0.162 29.499 29.700 -0.066 0.000 0.742 167 E HN 0.525 nan 8.360 nan 0.000 0.466 168 A N 0.143 122.984 122.820 0.034 0.000 2.167 168 A HA 0.183 4.503 4.320 -0.000 0.000 0.214 168 A C 1.685 179.327 177.584 0.098 0.000 1.151 168 A CA 0.967 53.045 52.037 0.067 0.000 0.735 168 A CB -0.085 18.956 19.000 0.067 0.000 0.802 168 A HN 0.337 nan 8.150 nan 0.000 0.467 169 G N -2.011 106.847 108.800 0.096 0.000 2.130 169 G HA2 0.170 4.130 3.960 -0.000 0.000 0.216 169 G HA3 0.170 4.130 3.960 -0.000 0.000 0.216 169 G C 0.294 175.247 174.900 0.088 0.000 0.999 169 G CA 0.183 45.342 45.100 0.097 0.000 0.686 169 G HN 1.476 nan 8.290 nan 0.000 0.515 170 A N -0.312 122.554 122.820 0.077 0.000 2.407 170 A HA 0.847 5.167 4.320 -0.000 0.000 0.248 170 A C 1.509 179.090 177.584 -0.004 0.000 1.082 170 A CA 0.899 52.942 52.037 0.011 0.000 0.785 170 A CB 0.805 19.754 19.000 -0.086 0.000 1.020 170 A HN 1.721 nan 8.150 nan 0.000 0.489 171 A N 1.742 124.548 122.820 -0.023 0.000 1.956 171 A HA 0.524 4.844 4.320 -0.000 0.000 0.212 171 A C 1.118 178.685 177.584 -0.028 0.000 1.188 171 A CA 1.206 53.242 52.037 -0.003 0.000 0.675 171 A CB -0.218 18.790 19.000 0.013 0.000 0.845 171 A HN 1.812 nan 8.150 nan 0.000 0.455 172 G N -1.697 107.047 108.800 -0.094 0.000 2.696 172 G HA2 0.528 4.488 3.960 -0.000 0.000 0.295 172 G HA3 0.528 4.488 3.960 -0.000 0.000 0.295 172 G C -1.713 173.082 174.900 -0.174 0.000 1.398 172 G CA -0.283 44.762 45.100 -0.093 0.000 0.920 172 G HN 0.443 nan 8.290 nan 0.000 0.492 173 V N 1.209 121.068 119.914 -0.092 0.000 2.808 173 V HA 0.572 4.692 4.120 -0.000 0.000 0.308 173 V C -0.837 175.243 176.094 -0.024 0.000 1.099 173 V CA -1.012 61.162 62.300 -0.210 0.000 0.920 173 V CB 1.890 33.606 31.823 -0.178 0.000 1.014 173 V HN 1.194 nan 8.190 nan 0.000 0.425 174 H N 1.951 120.922 119.070 -0.165 0.000 2.492 174 H HA 0.838 5.394 4.556 -0.000 0.000 0.345 174 H C -1.802 173.404 175.328 -0.203 0.000 1.136 174 H CA -1.243 54.826 56.048 0.034 0.000 1.202 174 H CB 1.480 31.428 29.762 0.311 0.000 1.524 174 H HN 0.378 nan 8.280 nan 0.000 0.506 175 F N 1.120 121.271 119.950 0.334 0.000 2.556 175 F HA 0.307 4.834 4.527 -0.000 0.000 0.314 175 F C -0.114 175.865 175.800 0.297 0.000 1.106 175 F CA -0.900 57.257 58.000 0.261 0.000 0.911 175 F CB 2.260 41.361 39.000 0.169 0.000 1.190 175 F HN 0.797 nan 8.300 nan 0.000 0.448 176 E N 0.583 120.963 120.200 0.300 0.000 2.244 176 E HA 0.329 4.679 4.350 -0.000 0.000 0.266 176 E C -1.181 175.138 176.600 -0.468 0.000 0.914 176 E CA -0.855 55.489 56.400 -0.094 0.000 0.794 176 E CB 1.954 31.557 29.700 -0.162 0.000 1.210 176 E HN 0.591 nan 8.360 nan 0.000 0.414 177 D N 1.797 121.712 120.400 -0.808 0.000 2.870 177 D HA 0.038 4.678 4.640 -0.000 0.000 0.241 177 D C -0.246 175.844 176.300 -0.349 0.000 1.234 177 D CA -0.143 53.372 54.000 -0.808 0.000 0.844 177 D CB -0.013 40.388 40.800 -0.665 0.000 1.051 177 D HN 0.314 nan 8.370 nan 0.000 0.469 178 Q N -0.281 119.358 119.800 -0.269 0.000 2.193 178 Q HA 0.386 4.726 4.340 -0.000 0.000 0.246 178 Q C -0.524 175.375 176.000 -0.169 0.000 0.959 178 Q CA -1.326 54.354 55.803 -0.206 0.000 0.904 178 Q CB 1.898 30.520 28.738 -0.193 0.000 1.238 178 Q HN 0.235 nan 8.270 nan 0.000 0.469 179 L N 1.227 122.345 121.223 -0.174 0.000 2.369 179 L HA 0.194 4.534 4.340 -0.000 0.000 0.279 179 L C 0.671 177.459 176.870 -0.137 0.000 1.108 179 L CA 0.566 55.321 54.840 -0.142 0.000 0.852 179 L CB 0.549 42.506 42.059 -0.170 0.000 1.169 179 L HN 0.837 nan 8.230 nan 0.000 0.452 180 A N 3.210 125.955 122.820 -0.125 0.000 1.908 180 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 180 A C 2.179 179.665 177.584 -0.163 0.000 1.181 180 A CA 1.992 53.922 52.037 -0.180 0.000 0.627 180 A CB -0.938 17.964 19.000 -0.163 0.000 0.818 180 A HN 0.992 nan 8.150 nan 0.000 0.445 181 S N -0.946 114.698 115.700 -0.093 0.000 2.442 181 S HA -0.078 4.392 4.470 -0.000 0.000 0.236 181 S C 0.929 175.493 174.600 -0.061 0.000 1.007 181 S CA 1.393 59.556 58.200 -0.063 0.000 0.965 181 S CB -0.077 63.116 63.200 -0.011 0.000 0.773 181 S HN 0.529 nan 8.310 nan 0.000 0.504 182 E N 0.432 120.588 120.200 -0.073 0.000 2.758 182 E HA 0.245 4.595 4.350 -0.000 0.000 0.215 182 E C -0.271 176.266 176.600 -0.105 0.000 0.985 182 E CA -0.262 56.100 56.400 -0.063 0.000 1.102 182 E CB 0.283 29.970 29.700 -0.020 0.000 1.042 182 E HN 0.395 nan 8.360 nan 0.000 0.480 183 K N 2.360 122.673 120.400 -0.145 0.000 2.561 183 K HA -0.079 4.241 4.320 -0.000 0.000 0.280 183 K C -0.032 176.494 176.600 -0.123 0.000 0.975 183 K CA 0.789 56.980 56.287 -0.161 0.000 1.024 183 K CB 0.451 32.815 32.500 -0.227 0.000 0.883 183 K HN -0.173 nan 8.250 nan 0.000 0.496 184 K N 2.054 122.393 120.400 -0.101 0.000 2.444 184 K HA 0.170 4.490 4.320 -0.000 0.000 0.252 184 K C -0.576 176.008 176.600 -0.027 0.000 0.993 184 K CA -0.696 55.557 56.287 -0.057 0.000 0.847 184 K CB 1.297 33.769 32.500 -0.046 0.000 1.340 184 K HN 0.776 nan 8.250 nan 0.000 0.446 185 C N 1.271 120.598 119.300 0.045 0.000 2.563 185 C HA 0.103 4.563 4.460 -0.000 0.000 0.411 185 C C 2.220 177.192 174.990 -0.030 0.000 1.386 185 C CA 0.850 59.934 59.018 0.109 0.000 1.703 185 C CB -0.925 26.974 27.740 0.266 0.000 2.596 185 C HN 0.942 nan 8.230 nan 0.000 0.605 186 G N 2.477 111.187 108.800 -0.150 0.000 2.475 186 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.220 186 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.220 186 G C 0.979 175.631 174.900 -0.414 0.000 1.125 186 G CA 1.239 46.118 45.100 -0.367 0.000 0.755 186 G HN 0.989 nan 8.290 nan 0.000 0.565 187 H N -0.930 118.138 119.070 -0.003 0.000 2.517 187 H HA 0.448 5.004 4.556 -0.000 0.000 0.282 187 H C 0.444 175.783 175.328 0.018 0.000 1.023 187 H CA -0.612 55.435 56.048 -0.002 0.000 1.169 187 H CB 0.324 30.063 29.762 -0.040 0.000 1.454 187 H HN 0.172 nan 8.280 nan 0.000 0.556 188 L N 0.308 121.577 121.223 0.077 0.000 2.360 188 L HA 0.409 4.749 4.340 -0.000 0.000 0.271 188 L C 1.163 178.046 176.870 0.020 0.000 1.057 188 L CA -0.930 53.946 54.840 0.060 0.000 0.803 188 L CB 1.309 43.403 42.059 0.058 0.000 1.207 188 L HN 0.248 nan 8.230 nan 0.000 0.445 189 G N -0.702 108.111 108.800 0.021 0.000 2.580 189 G HA2 0.431 4.391 3.960 -0.000 0.000 0.278 189 G HA3 0.431 4.391 3.960 -0.000 0.000 0.278 189 G C 0.668 175.565 174.900 -0.006 0.000 1.212 189 G CA 0.169 45.272 45.100 0.005 0.000 0.939 189 G HN 1.012 nan 8.290 nan 0.000 0.513 190 G N -1.191 107.603 108.800 -0.011 0.000 2.137 190 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.237 190 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.237 190 G C 0.377 175.252 174.900 -0.043 0.000 1.002 190 G CA 0.500 45.594 45.100 -0.011 0.000 0.702 190 G HN 0.716 nan 8.290 nan 0.000 0.515 191 K N -0.213 120.145 120.400 -0.070 0.000 2.270 191 K HA 0.513 4.833 4.320 -0.000 0.000 0.276 191 K C 0.061 176.566 176.600 -0.158 0.000 1.023 191 K CA -0.326 55.893 56.287 -0.113 0.000 0.955 191 K CB 1.947 34.375 32.500 -0.121 0.000 0.975 191 K HN 0.064 nan 8.250 nan 0.000 0.471 192 V N 4.684 124.466 119.914 -0.220 0.000 2.444 192 V HA 0.272 4.392 4.120 -0.000 0.000 0.294 192 V C -0.052 175.875 176.094 -0.279 0.000 1.022 192 V CA -0.894 61.206 62.300 -0.333 0.000 0.850 192 V CB 1.280 32.736 31.823 -0.612 0.000 0.992 192 V HN 0.603 nan 8.190 nan 0.000 0.426 193 L N 5.514 126.597 121.223 -0.233 0.000 2.418 193 L HA 0.553 4.893 4.340 -0.000 0.000 0.265 193 L C 0.235 177.008 176.870 -0.161 0.000 1.143 193 L CA -0.302 54.430 54.840 -0.180 0.000 0.809 193 L CB 1.096 43.073 42.059 -0.138 0.000 1.124 193 L HN 0.636 nan 8.230 nan 0.000 0.456 194 I N -0.524 119.972 120.570 -0.124 0.000 2.783 194 I HA 0.535 4.705 4.170 -0.000 0.000 0.312 194 I C -2.409 173.695 176.117 -0.021 0.000 0.988 194 I CA -2.644 58.615 61.300 -0.068 0.000 1.182 194 I CB 1.021 38.991 38.000 -0.049 0.000 1.368 194 I HN 0.281 nan 8.210 nan 0.000 0.511 195 P HA 0.074 nan 4.420 nan 0.000 0.268 195 P C 0.504 177.857 177.300 0.088 0.000 1.208 195 P CA 0.033 63.149 63.100 0.026 0.000 0.777 195 P CB 0.536 32.245 31.700 0.016 0.000 0.875 196 T N 1.620 116.242 114.554 0.115 0.000 2.699 196 T HA -0.258 4.092 4.350 -0.000 0.000 0.268 196 T C 1.734 176.565 174.700 0.218 0.000 1.036 196 T CA 2.224 64.459 62.100 0.225 0.000 1.147 196 T CB -0.676 68.270 68.868 0.131 0.000 0.862 196 T HN 0.485 nan 8.240 nan 0.000 0.446 197 A N 1.273 124.154 122.820 0.103 0.000 1.902 197 A HA 0.185 4.505 4.320 -0.000 0.000 0.217 197 A C 2.664 180.256 177.584 0.014 0.000 1.181 197 A CA 1.812 53.873 52.037 0.041 0.000 0.623 197 A CB -1.100 17.910 19.000 0.017 0.000 0.818 197 A HN 0.519 nan 8.150 nan 0.000 0.443 198 A N -1.464 121.377 122.820 0.034 0.000 1.940 198 A HA -0.235 4.085 4.320 -0.000 0.000 0.219 198 A C 2.107 179.708 177.584 0.029 0.000 1.176 198 A CA 1.757 53.804 52.037 0.018 0.000 0.631 198 A CB -0.924 18.089 19.000 0.022 0.000 0.814 198 A HN 0.781 nan 8.150 nan 0.000 0.446 199 H N -0.862 118.168 119.070 -0.068 0.000 2.436 199 H HA 0.052 4.608 4.556 -0.000 0.000 0.294 199 H C 1.943 177.131 175.328 -0.233 0.000 1.048 199 H CA 1.129 57.076 56.048 -0.167 0.000 1.353 199 H CB 0.032 29.637 29.762 -0.261 0.000 1.414 199 H HN 0.468 nan 8.280 nan 0.000 0.536 200 I N 0.585 121.049 120.570 -0.178 0.000 2.264 200 I HA -0.283 3.887 4.170 -0.000 0.000 0.248 200 I C 2.589 178.483 176.117 -0.371 0.000 1.111 200 I CA 1.077 62.176 61.300 -0.336 0.000 1.382 200 I CB -0.140 37.665 38.000 -0.325 0.000 1.060 200 I HN 0.230 nan 8.210 nan 0.000 0.418 201 R N 0.367 120.721 120.500 -0.243 0.000 2.075 201 R HA -0.125 4.215 4.340 -0.000 0.000 0.232 201 R C 2.094 178.267 176.300 -0.213 0.000 1.126 201 R CA 1.329 57.312 56.100 -0.195 0.000 0.963 201 R CB -0.391 29.838 30.300 -0.119 0.000 0.858 201 R HN 0.395 nan 8.270 nan 0.000 0.435 202 N N 0.976 119.529 118.700 -0.246 0.000 2.084 202 N HA -0.121 4.619 4.740 -0.000 0.000 0.190 202 N C 1.915 177.124 175.510 -0.501 0.000 1.030 202 N CA 1.124 53.985 53.050 -0.314 0.000 0.849 202 N CB -0.310 38.034 38.487 -0.238 0.000 1.012 202 N HN 0.159 nan 8.380 nan 0.000 0.423 203 L N 0.834 121.727 121.223 -0.550 0.000 2.042 203 L HA -0.148 4.192 4.340 -0.000 0.000 0.210 203 L C 1.974 178.692 176.870 -0.255 0.000 1.076 203 L CA 0.971 55.538 54.840 -0.456 0.000 0.749 203 L CB -0.434 41.407 42.059 -0.363 0.000 0.893 203 L HN 0.203 nan 8.230 nan 0.000 0.432 204 N N 0.036 118.610 118.700 -0.209 0.000 2.188 204 N HA -0.115 4.625 4.740 -0.000 0.000 0.184 204 N C 1.879 177.358 175.510 -0.051 0.000 1.018 204 N CA 1.372 54.375 53.050 -0.078 0.000 0.858 204 N CB -0.014 38.418 38.487 -0.092 0.000 0.989 204 N HN 0.312 nan 8.380 nan 0.000 0.426 205 A N 1.160 123.914 122.820 -0.110 0.000 1.883 205 A HA -0.057 4.263 4.320 -0.000 0.000 0.217 205 A C 2.393 179.977 177.584 0.001 0.000 1.186 205 A CA 1.983 54.002 52.037 -0.030 0.000 0.624 205 A CB -0.831 18.144 19.000 -0.042 0.000 0.822 205 A HN 0.324 nan 8.150 nan 0.000 0.444 206 A N -0.415 122.290 122.820 -0.192 0.000 1.908 206 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 206 A C 2.199 179.765 177.584 -0.029 0.000 1.181 206 A CA 2.215 54.157 52.037 -0.159 0.000 0.627 206 A CB -0.441 18.342 19.000 -0.361 0.000 0.818 206 A HN 0.459 nan 8.150 nan 0.000 0.445 207 R N -0.648 119.841 120.500 -0.018 0.000 2.092 207 R HA -0.051 4.289 4.340 -0.000 0.000 0.231 207 R C 1.882 178.207 176.300 0.041 0.000 1.119 207 R CA 1.480 57.596 56.100 0.027 0.000 0.970 207 R CB -0.792 29.534 30.300 0.043 0.000 0.864 207 R HN 0.439 nan 8.270 nan 0.000 0.440 208 L N 0.073 121.304 121.223 0.015 0.000 2.083 208 L HA 0.035 4.375 4.340 -0.000 0.000 0.209 208 L C 2.050 178.954 176.870 0.056 0.000 1.083 208 L CA 2.087 56.838 54.840 -0.147 0.000 0.752 208 L CB -0.853 41.039 42.059 -0.279 0.000 0.899 208 L HN 0.251 nan 8.230 nan 0.000 0.433 209 A N -0.395 122.469 122.820 0.073 0.000 1.883 209 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 209 A C 2.473 179.984 177.584 -0.123 0.000 1.186 209 A CA 2.052 53.965 52.037 -0.205 0.000 0.624 209 A CB -1.285 17.476 19.000 -0.398 0.000 0.822 209 A HN 0.564 nan 8.150 nan 0.000 0.444 210 A N 0.062 122.852 122.820 -0.050 0.000 1.883 210 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 210 A C 1.781 179.374 177.584 0.015 0.000 1.186 210 A CA 2.031 54.060 52.037 -0.014 0.000 0.624 210 A CB -0.725 18.294 19.000 0.031 0.000 0.822 210 A HN 0.481 nan 8.150 nan 0.000 0.444 211 D N -0.442 119.973 120.400 0.024 0.000 2.117 211 D HA -0.100 4.540 4.640 -0.000 0.000 0.197 211 D C 1.984 178.333 176.300 0.081 0.000 0.987 211 D CA 1.360 55.400 54.000 0.067 0.000 0.829 211 D CB -0.492 40.395 40.800 0.144 0.000 0.961 211 D HN 0.204 nan 8.370 nan 0.000 0.460 212 V N 0.977 120.925 119.914 0.057 0.000 2.515 212 V HA -0.172 3.948 4.120 -0.000 0.000 0.250 212 V C 2.185 178.317 176.094 0.064 0.000 1.058 212 V CA 1.047 63.389 62.300 0.069 0.000 1.064 212 V CB -0.223 31.661 31.823 0.102 0.000 0.675 212 V HN 0.214 nan 8.190 nan 0.000 0.461 213 M N -0.586 119.023 119.600 0.016 0.000 2.492 213 M HA 0.189 4.669 4.480 -0.000 0.000 0.262 213 M C 1.768 178.175 176.300 0.178 0.000 1.090 213 M CA 1.212 56.540 55.300 0.045 0.000 1.110 213 M CB -1.071 31.410 32.600 -0.199 0.000 1.407 213 M HN 0.524 nan 8.290 nan 0.000 0.470 214 G N 1.993 110.867 108.800 0.123 0.000 2.147 214 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.244 214 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.244 214 G C 0.246 175.226 174.900 0.133 0.000 1.005 214 G CA 0.613 45.791 45.100 0.132 0.000 0.713 214 G HN 0.590 nan 8.290 nan 0.000 0.515 215 T N -2.226 112.397 114.554 0.115 0.000 2.885 215 T HA 0.756 5.106 4.350 -0.000 0.000 0.285 215 T C -2.275 172.487 174.700 0.104 0.000 1.019 215 T CA -1.551 60.611 62.100 0.102 0.000 1.010 215 T CB 3.276 72.196 68.868 0.086 0.000 1.022 215 T HN 0.022 nan 8.240 nan 0.000 0.466 216 P HA 0.196 nan 4.420 nan 0.000 0.227 216 P C -0.134 177.174 177.300 0.014 0.000 1.801 216 P CA -0.352 62.777 63.100 0.048 0.000 0.971 216 P CB -0.802 30.813 31.700 -0.140 0.000 1.653 217 T N 1.542 116.131 114.554 0.058 0.000 2.933 217 T HA 0.054 4.404 4.350 -0.000 0.000 0.306 217 T C 0.642 175.389 174.700 0.078 0.000 1.045 217 T CA 0.478 62.611 62.100 0.055 0.000 1.143 217 T CB 0.198 69.095 68.868 0.049 0.000 1.003 217 T HN -0.023 nan 8.240 nan 0.000 0.540 218 L N 3.435 124.705 121.223 0.079 0.000 2.395 218 L HA 0.462 4.802 4.340 -0.000 0.000 0.269 218 L C 0.311 177.261 176.870 0.134 0.000 1.133 218 L CA 0.166 55.078 54.840 0.121 0.000 0.812 218 L CB 0.590 42.729 42.059 0.134 0.000 1.125 218 L HN 0.568 nan 8.230 nan 0.000 0.452 219 I N 2.679 123.355 120.570 0.177 0.000 2.406 219 I HA 0.393 4.563 4.170 -0.000 0.000 0.290 219 I C -0.883 175.380 176.117 0.243 0.000 0.999 219 I CA -0.773 60.661 61.300 0.223 0.000 1.124 219 I CB 1.885 40.004 38.000 0.198 0.000 1.289 219 I HN 0.130 nan 8.210 nan 0.000 0.441 220 V N 5.612 125.705 119.914 0.299 0.000 2.384 220 V HA 0.559 4.679 4.120 -0.000 0.000 0.287 220 V C 0.346 176.685 176.094 0.408 0.000 1.020 220 V CA -0.603 61.906 62.300 0.348 0.000 0.850 220 V CB 1.521 33.565 31.823 0.368 0.000 0.987 220 V HN 0.819 nan 8.190 nan 0.000 0.436 221 A N 5.617 128.653 122.820 0.360 0.000 2.289 221 A HA 0.765 5.085 4.320 -0.000 0.000 0.298 221 A C 0.036 177.835 177.584 0.357 0.000 1.208 221 A CA -0.509 51.725 52.037 0.328 0.000 0.845 221 A CB 0.446 19.595 19.000 0.249 0.000 1.125 221 A HN 0.889 nan 8.150 nan 0.000 0.517 222 R N 1.615 122.252 120.500 0.227 0.000 2.562 222 R HA 0.591 4.931 4.340 -0.000 0.000 0.298 222 R C -0.889 175.347 176.300 -0.107 0.000 0.961 222 R CA -0.145 55.899 56.100 -0.094 0.000 0.881 222 R CB 1.618 31.580 30.300 -0.563 0.000 1.159 222 R HN 0.626 nan 8.270 nan 0.000 0.450 223 T N 1.268 115.755 114.554 -0.113 0.000 2.823 223 T HA 0.235 4.585 4.350 -0.000 0.000 0.279 223 T C -0.319 174.228 174.700 -0.256 0.000 0.998 223 T CA -0.628 61.422 62.100 -0.084 0.000 0.994 223 T CB 1.105 70.016 68.868 0.072 0.000 0.960 223 T HN 0.661 nan 8.240 nan 0.000 0.448 224 D N 3.692 123.944 120.400 -0.247 0.000 2.427 224 D HA 0.229 4.869 4.640 -0.000 0.000 0.224 224 D C 1.433 177.617 176.300 -0.194 0.000 1.157 224 D CA -0.034 53.813 54.000 -0.254 0.000 0.828 224 D CB 0.627 41.274 40.800 -0.256 0.000 0.974 224 D HN 0.654 nan 8.370 nan 0.000 0.498 225 A N 0.644 123.359 122.820 -0.174 0.000 2.119 225 A HA -0.117 4.203 4.320 -0.000 0.000 0.216 225 A C 2.032 179.525 177.584 -0.151 0.000 1.152 225 A CA 0.568 52.505 52.037 -0.166 0.000 0.708 225 A CB -0.086 18.800 19.000 -0.189 0.000 0.805 225 A HN 0.137 nan 8.150 nan 0.000 0.460 226 E N 0.143 120.255 120.200 -0.145 0.000 2.085 226 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 226 E C 1.856 178.407 176.600 -0.083 0.000 0.994 226 E CA 1.419 57.752 56.400 -0.110 0.000 0.801 226 E CB -0.094 29.542 29.700 -0.106 0.000 0.743 226 E HN 0.555 nan 8.360 nan 0.000 0.453 227 A N 0.425 123.192 122.820 -0.089 0.000 2.085 227 A HA 0.443 4.763 4.320 -0.000 0.000 0.208 227 A C 1.134 178.677 177.584 -0.069 0.000 1.191 227 A CA 0.460 52.459 52.037 -0.063 0.000 0.799 227 A CB 0.146 19.114 19.000 -0.053 0.000 0.877 227 A HN 0.235 nan 8.150 nan 0.000 0.473 228 A N 0.738 123.501 122.820 -0.095 0.000 2.492 228 A HA 0.408 4.728 4.320 -0.000 0.000 0.254 228 A C 0.647 178.186 177.584 -0.075 0.000 1.091 228 A CA 0.061 52.041 52.037 -0.096 0.000 0.768 228 A CB 0.017 18.941 19.000 -0.128 0.000 1.028 228 A HN 0.414 nan 8.150 nan 0.000 0.498 229 K N 2.087 122.455 120.400 -0.055 0.000 2.374 229 K HA 0.310 4.630 4.320 -0.000 0.000 0.202 229 K C -0.480 176.108 176.600 -0.021 0.000 1.040 229 K CA 0.178 56.447 56.287 -0.028 0.000 1.085 229 K CB 0.216 32.711 32.500 -0.010 0.000 0.873 229 K HN 0.661 nan 8.250 nan 0.000 0.539 230 L N 1.274 122.465 121.223 -0.054 0.000 2.341 230 L HA 0.579 4.919 4.340 -0.000 0.000 0.267 230 L C -1.164 175.633 176.870 -0.122 0.000 1.009 230 L CA -1.395 53.410 54.840 -0.059 0.000 0.819 230 L CB 1.811 43.817 42.059 -0.087 0.000 1.323 230 L HN -0.123 nan 8.230 nan 0.000 0.425 231 L N 0.032 121.212 121.223 -0.072 0.000 2.482 231 L HA 0.403 4.743 4.340 -0.000 0.000 0.263 231 L C 0.759 177.643 176.870 0.023 0.000 0.957 231 L CA -0.059 54.742 54.840 -0.064 0.000 0.836 231 L CB 2.122 44.176 42.059 -0.008 0.000 1.324 231 L HN 0.730 nan 8.230 nan 0.000 0.406 232 T N -0.232 114.297 114.554 -0.042 0.000 2.777 232 T HA 0.098 4.448 4.350 -0.000 0.000 0.266 232 T C 0.760 175.641 174.700 0.302 0.000 1.040 232 T CA 1.103 63.280 62.100 0.128 0.000 1.141 232 T CB -0.248 68.649 68.868 0.048 0.000 0.868 232 T HN 0.598 nan 8.240 nan 0.000 0.444 233 S N 1.014 116.791 115.700 0.128 0.000 2.537 233 S HA 0.395 4.865 4.470 -0.000 0.000 0.270 233 S C -1.184 173.238 174.600 -0.297 0.000 1.142 233 S CA -0.529 57.668 58.200 -0.005 0.000 0.870 233 S CB 1.780 65.007 63.200 0.045 0.000 1.112 233 S HN 0.426 nan 8.310 nan 0.000 0.466 234 D N 3.177 123.173 120.400 -0.674 0.000 2.395 234 D HA 0.040 4.680 4.640 -0.000 0.000 0.226 234 D C 1.294 177.483 176.300 -0.186 0.000 1.146 234 D CA -0.300 53.412 54.000 -0.480 0.000 0.830 234 D CB -0.073 40.327 40.800 -0.667 0.000 0.958 234 D HN 0.387 nan 8.370 nan 0.000 0.501 235 I N 0.982 121.482 120.570 -0.116 0.000 2.567 235 I HA -0.099 4.071 4.170 -0.000 0.000 0.257 235 I C 0.100 176.208 176.117 -0.015 0.000 1.184 235 I CA 0.539 61.817 61.300 -0.038 0.000 1.451 235 I CB -0.379 37.615 38.000 -0.009 0.000 1.089 235 I HN -0.072 nan 8.210 nan 0.000 0.441 236 D N 0.577 120.968 120.400 -0.015 0.000 2.313 236 D HA 0.049 4.689 4.640 -0.000 0.000 0.239 236 D C 1.020 177.334 176.300 0.023 0.000 1.142 236 D CA 0.003 54.010 54.000 0.012 0.000 0.847 236 D CB 0.990 41.805 40.800 0.025 0.000 1.082 236 D HN 0.282 nan 8.370 nan 0.000 0.480 237 E N 2.463 122.680 120.200 0.028 0.000 2.209 237 E HA -0.193 4.157 4.350 -0.000 0.000 0.196 237 E C 1.528 178.157 176.600 0.048 0.000 0.993 237 E CA 0.813 57.232 56.400 0.033 0.000 0.819 237 E CB 0.314 30.029 29.700 0.025 0.000 0.745 237 E HN 0.437 nan 8.360 nan 0.000 0.477 238 R N 0.583 121.121 120.500 0.063 0.000 2.148 238 R HA -0.097 4.243 4.340 -0.000 0.000 0.227 238 R C 1.421 177.822 176.300 0.169 0.000 1.103 238 R CA 1.103 57.262 56.100 0.098 0.000 0.983 238 R CB 0.061 30.413 30.300 0.086 0.000 0.874 238 R HN 0.148 nan 8.270 nan 0.000 0.451 239 D N 0.289 120.771 120.400 0.136 0.000 2.240 239 D HA -0.070 4.570 4.640 -0.000 0.000 0.206 239 D C 1.703 178.115 176.300 0.186 0.000 0.963 239 D CA 0.643 54.757 54.000 0.190 0.000 0.863 239 D CB -0.022 40.820 40.800 0.070 0.000 0.973 239 D HN 0.225 nan 8.370 nan 0.000 0.501 240 Q N 0.266 120.120 119.800 0.089 0.000 2.248 240 Q HA -0.131 4.209 4.340 -0.000 0.000 0.208 240 Q C -0.727 175.310 176.000 0.061 0.000 0.984 240 Q CA 1.221 57.077 55.803 0.088 0.000 0.875 240 Q CB -0.680 28.125 28.738 0.111 0.000 0.910 240 Q HN 0.306 nan 8.270 nan 0.000 0.433 241 P HA -0.109 nan 4.420 nan 0.000 0.226 241 P C 0.104 177.167 177.300 -0.395 0.000 1.153 241 P CA 1.056 63.982 63.100 -0.290 0.000 0.777 241 P CB 0.071 31.447 31.700 -0.539 0.000 0.794 242 F N -2.205 117.748 119.950 0.004 0.000 2.727 242 F HA 0.099 4.626 4.527 -0.000 0.000 0.302 242 F C 0.838 176.611 175.800 -0.045 0.000 1.097 242 F CA -0.136 57.856 58.000 -0.013 0.000 1.330 242 F CB -0.289 38.700 39.000 -0.019 0.000 1.084 242 F HN -0.381 nan 8.300 nan 0.000 0.578 243 V N 1.272 121.204 119.914 0.028 0.000 2.432 243 V HA 0.033 4.153 4.120 -0.000 0.000 0.271 243 V C -0.050 175.929 176.094 -0.191 0.000 1.046 243 V CA -0.627 61.578 62.300 -0.159 0.000 0.945 243 V CB 0.904 32.448 31.823 -0.465 0.000 0.992 243 V HN -0.002 nan 8.190 nan 0.000 0.471 244 D N 4.099 124.432 120.400 -0.113 0.000 2.435 244 D HA 0.108 4.748 4.640 -0.000 0.000 0.230 244 D C 0.618 176.886 176.300 -0.054 0.000 1.215 244 D CA 0.117 54.097 54.000 -0.034 0.000 0.947 244 D CB 0.269 41.074 40.800 0.008 0.000 1.048 244 D HN 0.540 nan 8.370 nan 0.000 0.512 245 Y N 1.652 122.003 120.300 0.086 0.000 2.263 245 Y HA -0.091 4.459 4.550 -0.000 0.000 0.292 245 Y C 2.247 178.180 175.900 0.056 0.000 1.130 245 Y CA 0.796 58.950 58.100 0.090 0.000 1.179 245 Y CB 0.175 38.683 38.460 0.079 0.000 0.998 245 Y HN 0.398 nan 8.280 nan 0.000 0.532 246 E N -0.041 120.268 120.200 0.182 0.000 2.097 246 E HA -0.271 4.079 4.350 -0.000 0.000 0.196 246 E C 2.315 178.957 176.600 0.071 0.000 1.000 246 E CA 1.059 57.523 56.400 0.107 0.000 0.804 246 E CB -0.244 29.502 29.700 0.078 0.000 0.740 246 E HN 0.483 nan 8.360 nan 0.000 0.454 247 A N 0.774 123.627 122.820 0.055 0.000 2.067 247 A HA 0.127 4.447 4.320 -0.000 0.000 0.219 247 A C 1.273 178.866 177.584 0.015 0.000 1.158 247 A CA 1.177 53.231 52.037 0.028 0.000 0.661 247 A CB -0.697 18.314 19.000 0.019 0.000 0.801 247 A HN 0.372 nan 8.150 nan 0.000 0.452 248 G N -1.212 107.601 108.800 0.022 0.000 2.782 248 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.228 248 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.228 248 G C -0.301 174.549 174.900 -0.083 0.000 1.372 248 G CA -0.173 44.920 45.100 -0.012 0.000 0.862 248 G HN 0.711 nan 8.290 nan 0.000 0.547 249 R N 0.022 120.434 120.500 -0.146 0.000 2.532 249 R HA 0.607 4.947 4.340 -0.000 0.000 0.272 249 R C 1.153 177.377 176.300 -0.126 0.000 1.032 249 R CA 0.018 55.989 56.100 -0.215 0.000 1.089 249 R CB 0.881 30.981 30.300 -0.334 0.000 1.098 249 R HN 0.926 nan 8.270 nan 0.000 0.526 250 T N -1.662 112.828 114.554 -0.107 0.000 2.754 250 T HA 0.211 4.561 4.350 -0.000 0.000 0.286 250 T C 1.405 176.011 174.700 -0.157 0.000 0.997 250 T CA -0.250 61.794 62.100 -0.094 0.000 0.982 250 T CB 1.259 70.101 68.868 -0.043 0.000 1.027 250 T HN 0.606 nan 8.240 nan 0.000 0.529 251 A N 0.300 123.036 122.820 -0.140 0.000 1.978 251 A HA -0.048 4.272 4.320 -0.000 0.000 0.220 251 A C 2.070 179.520 177.584 -0.225 0.000 1.170 251 A CA 1.616 53.564 52.037 -0.147 0.000 0.636 251 A CB -1.035 17.901 19.000 -0.106 0.000 0.810 251 A HN 0.924 nan 8.150 nan 0.000 0.448 252 E N -1.505 118.481 120.200 -0.358 0.000 2.418 252 E HA 0.249 4.599 4.350 -0.000 0.000 0.197 252 E C 1.270 177.487 176.600 -0.639 0.000 1.026 252 E CA 0.793 56.840 56.400 -0.589 0.000 0.862 252 E CB -0.146 28.928 29.700 -1.043 0.000 0.799 252 E HN 0.785 nan 8.360 nan 0.000 0.518 253 G N -0.299 108.235 108.800 -0.444 0.000 2.159 253 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.227 253 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.227 253 G C -0.184 174.621 174.900 -0.159 0.000 0.986 253 G CA -0.385 44.549 45.100 -0.277 0.000 0.651 253 G HN 0.110 nan 8.290 nan 0.000 0.523 254 F N 0.592 120.482 119.950 -0.101 0.000 2.389 254 F HA 0.668 5.195 4.527 -0.000 0.000 0.337 254 F C 0.978 176.694 175.800 -0.141 0.000 1.112 254 F CA -1.660 56.313 58.000 -0.046 0.000 1.192 254 F CB 0.194 39.188 39.000 -0.009 0.000 1.185 254 F HN 0.061 nan 8.300 nan 0.000 0.552 255 Y N 0.871 121.269 120.300 0.163 0.000 2.301 255 Y HA 0.275 4.825 4.550 -0.000 0.000 0.328 255 Y C 0.388 176.294 175.900 0.009 0.000 1.242 255 Y CA -0.390 57.729 58.100 0.031 0.000 1.323 255 Y CB 0.544 38.982 38.460 -0.037 0.000 1.266 255 Y HN 0.434 nan 8.280 nan 0.000 0.527 256 Q N 2.420 122.277 119.800 0.096 0.000 2.271 256 Q HA 0.587 4.927 4.340 -0.000 0.000 0.258 256 Q C -0.985 175.032 176.000 0.028 0.000 0.936 256 Q CA -0.984 54.848 55.803 0.048 0.000 0.909 256 Q CB 2.057 30.809 28.738 0.023 0.000 1.253 256 Q HN 0.565 nan 8.270 nan 0.000 0.440 257 V N -0.941 118.990 119.914 0.027 0.000 2.914 257 V HA 0.539 4.659 4.120 -0.000 0.000 0.314 257 V C -0.742 175.379 176.094 0.046 0.000 1.084 257 V CA -1.349 60.974 62.300 0.039 0.000 0.963 257 V CB 1.835 33.679 31.823 0.034 0.000 1.025 257 V HN 0.601 nan 8.190 nan 0.000 0.432 258 K N 3.963 124.421 120.400 0.096 0.000 2.349 258 K HA 0.289 4.609 4.320 -0.000 0.000 0.289 258 K C 0.125 176.762 176.600 0.061 0.000 1.064 258 K CA -0.159 56.189 56.287 0.102 0.000 0.947 258 K CB 0.184 32.786 32.500 0.171 0.000 1.007 258 K HN 0.932 nan 8.250 nan 0.000 0.478 259 N N 1.774 120.480 118.700 0.010 0.000 2.405 259 N HA 0.595 5.335 4.740 -0.000 0.000 0.269 259 N C 0.454 175.944 175.510 -0.035 0.000 1.249 259 N CA -0.215 52.808 53.050 -0.044 0.000 0.974 259 N CB 0.836 39.295 38.487 -0.047 0.000 1.204 259 N HN 0.590 nan 8.380 nan 0.000 0.565 260 G N -1.139 107.622 108.800 -0.064 0.000 2.343 260 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.562 260 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.562 260 G C 0.242 175.113 174.900 -0.047 0.000 1.269 260 G CA -0.216 44.862 45.100 -0.037 0.000 1.011 260 G HN 0.685 nan 8.290 nan 0.000 0.498 261 I N 0.604 121.173 120.570 -0.001 0.000 2.286 261 I HA -0.072 4.098 4.170 -0.000 0.000 0.248 261 I C 2.490 178.640 176.117 0.055 0.000 1.115 261 I CA 2.482 63.806 61.300 0.039 0.000 1.392 261 I CB -0.176 37.875 38.000 0.084 0.000 1.065 261 I HN 0.723 nan 8.210 nan 0.000 0.418 262 E N 1.094 121.325 120.200 0.052 0.000 2.038 262 E HA -0.206 4.144 4.350 -0.000 0.000 0.195 262 E C -0.676 175.867 176.600 -0.096 0.000 1.000 262 E CA 1.733 58.191 56.400 0.096 0.000 0.803 262 E CB -1.235 28.627 29.700 0.271 0.000 0.750 262 E HN 0.532 nan 8.360 nan 0.000 0.448 263 P HA -0.098 nan 4.420 nan 0.000 0.218 263 P C 1.174 178.273 177.300 -0.335 0.000 1.149 263 P CA 1.060 63.652 63.100 -0.847 0.000 0.817 263 P CB -0.097 31.004 31.700 -0.999 0.000 0.785 264 C N -0.445 118.759 119.300 -0.159 0.000 2.429 264 C HA -0.087 4.373 4.460 -0.000 0.000 0.277 264 C C 2.908 178.020 174.990 0.202 0.000 1.262 264 C CA 0.439 59.456 59.018 -0.002 0.000 1.733 264 C CB -1.734 25.986 27.740 -0.034 0.000 2.010 264 C HN 0.154 nan 8.230 nan 0.000 0.483 265 I N 1.451 122.140 120.570 0.199 0.000 2.142 265 I HA -0.209 3.961 4.170 -0.000 0.000 0.240 265 I C 2.801 178.938 176.117 0.034 0.000 1.078 265 I CA 1.684 63.070 61.300 0.144 0.000 1.343 265 I CB -0.632 37.425 38.000 0.096 0.000 1.046 265 I HN 0.271 nan 8.210 nan 0.000 0.405 266 A N 0.753 123.582 122.820 0.015 0.000 1.883 266 A HA -0.241 4.079 4.320 -0.000 0.000 0.217 266 A C 2.400 179.919 177.584 -0.108 0.000 1.186 266 A CA 1.795 53.838 52.037 0.010 0.000 0.624 266 A CB -0.654 18.415 19.000 0.114 0.000 0.822 266 A HN 0.304 nan 8.150 nan 0.000 0.444 267 R N -0.756 119.608 120.500 -0.227 0.000 2.073 267 R HA -0.050 4.290 4.340 -0.000 0.000 0.234 267 R C 2.532 178.391 176.300 -0.734 0.000 1.134 267 R CA 1.206 56.959 56.100 -0.579 0.000 0.952 267 R CB -0.488 29.494 30.300 -0.529 0.000 0.850 267 R HN 0.519 nan 8.270 nan 0.000 0.433 268 A N 1.086 123.772 122.820 -0.222 0.000 1.908 268 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 268 A C 2.129 179.707 177.584 -0.010 0.000 1.181 268 A CA 1.439 53.492 52.037 0.028 0.000 0.627 268 A CB -0.545 18.607 19.000 0.254 0.000 0.818 268 A HN 0.227 nan 8.150 nan 0.000 0.445 269 I N -0.603 119.953 120.570 -0.024 0.000 2.315 269 I HA -0.215 3.955 4.170 -0.000 0.000 0.248 269 I C 2.866 179.043 176.117 0.100 0.000 1.117 269 I CA 0.927 62.275 61.300 0.080 0.000 1.404 269 I CB -0.220 37.836 38.000 0.093 0.000 1.071 269 I HN 0.356 nan 8.210 nan 0.000 0.419 270 A N 0.081 122.901 122.820 -0.000 0.000 1.968 270 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 270 A C 1.953 179.683 177.584 0.242 0.000 1.169 270 A CA 1.255 53.339 52.037 0.078 0.000 0.638 270 A CB -0.625 18.371 19.000 -0.007 0.000 0.812 270 A HN 0.400 nan 8.150 nan 0.000 0.446 271 Y N -0.308 120.105 120.300 0.187 0.000 2.475 271 Y HA 0.212 4.762 4.550 -0.000 0.000 0.289 271 Y C 2.726 178.718 175.900 0.153 0.000 1.121 271 Y CA -0.356 57.876 58.100 0.221 0.000 1.257 271 Y CB -1.203 37.377 38.460 0.200 0.000 1.026 271 Y HN 0.307 nan 8.280 nan 0.000 0.555 272 A N 1.218 124.110 122.820 0.119 0.000 1.903 272 A HA -0.207 4.112 4.320 -0.000 0.000 0.219 272 A C -0.132 177.333 177.584 -0.199 0.000 1.191 272 A CA 2.014 53.956 52.037 -0.157 0.000 0.638 272 A CB -1.814 16.755 19.000 -0.719 0.000 0.823 272 A HN 0.292 nan 8.150 nan 0.000 0.451 273 P HA -0.045 nan 4.420 nan 0.000 0.230 273 P C -0.019 176.975 177.300 -0.509 0.000 1.158 273 P CA 0.889 63.730 63.100 -0.431 0.000 0.769 273 P CB -0.114 31.195 31.700 -0.651 0.000 0.807 274 Y N -1.403 118.911 120.300 0.023 0.000 2.584 274 Y HA 0.243 4.793 4.550 -0.000 0.000 0.254 274 Y C 1.202 177.109 175.900 0.013 0.000 1.177 274 Y CA -0.734 57.366 58.100 0.000 0.000 1.216 274 Y CB -0.293 38.157 38.460 -0.016 0.000 1.172 274 Y HN 0.077 nan 8.280 nan 0.000 0.529 275 C N -3.388 115.998 119.300 0.143 0.000 3.291 275 C HA 0.520 4.980 4.460 -0.000 0.000 0.316 275 C C 0.512 175.602 174.990 0.167 0.000 1.391 275 C CA -0.700 58.414 59.018 0.160 0.000 1.394 275 C CB 1.877 29.732 27.740 0.191 0.000 1.744 275 C HN 0.232 nan 8.230 nan 0.000 0.461 276 D N 0.126 120.650 120.400 0.207 0.000 2.380 276 D HA 0.270 4.910 4.640 -0.000 0.000 0.212 276 D C -0.094 176.344 176.300 0.231 0.000 1.021 276 D CA 1.024 55.176 54.000 0.253 0.000 0.884 276 D CB 0.418 41.405 40.800 0.312 0.000 1.001 276 D HN 0.457 nan 8.370 nan 0.000 0.506 277 L N 0.533 121.892 121.223 0.227 0.000 2.393 277 L HA 0.448 4.788 4.340 -0.000 0.000 0.260 277 L C -0.565 176.483 176.870 0.297 0.000 1.002 277 L CA -0.613 54.368 54.840 0.235 0.000 0.818 277 L CB 2.904 45.104 42.059 0.234 0.000 1.369 277 L HN -0.249 nan 8.230 nan 0.000 0.412 278 I N 0.727 121.491 120.570 0.322 0.000 2.562 278 I HA 0.477 4.647 4.170 -0.000 0.000 0.301 278 I C -1.488 174.967 176.117 0.565 0.000 1.003 278 I CA -0.496 61.054 61.300 0.417 0.000 1.127 278 I CB 2.012 40.231 38.000 0.365 0.000 1.304 278 I HN 0.586 nan 8.210 nan 0.000 0.446 279 W N 8.201 129.695 121.300 0.323 0.000 3.042 279 W HA 0.523 5.183 4.660 -0.000 0.000 0.337 279 W C -1.821 174.754 176.519 0.092 0.000 1.086 279 W CA -1.737 55.754 57.345 0.244 0.000 1.236 279 W CB 1.513 31.102 29.460 0.214 0.000 1.381 279 W HN 0.386 nan 8.180 nan 0.000 0.472 280 M N 5.829 125.541 119.600 0.186 0.000 2.101 280 M HA 0.308 4.788 4.480 -0.000 0.000 0.340 280 M C 0.092 176.290 176.300 -0.170 0.000 1.057 280 M CA -0.136 55.001 55.300 -0.272 0.000 0.984 280 M CB 0.921 32.986 32.600 -0.891 0.000 1.560 280 M HN 0.382 nan 8.290 nan 0.000 0.435 281 E N 3.247 123.236 120.200 -0.352 0.000 2.413 281 E HA 0.116 4.466 4.350 -0.000 0.000 0.263 281 E C -0.192 176.347 176.600 -0.102 0.000 1.015 281 E CA 0.518 56.801 56.400 -0.195 0.000 0.916 281 E CB 0.987 30.474 29.700 -0.356 0.000 0.947 281 E HN 0.749 nan 8.360 nan 0.000 0.440 282 T N -1.376 113.216 114.554 0.065 0.000 2.906 282 T HA 0.319 4.669 4.350 -0.000 0.000 0.295 282 T C 0.823 175.702 174.700 0.300 0.000 1.075 282 T CA -0.784 61.374 62.100 0.096 0.000 1.005 282 T CB 1.532 70.422 68.868 0.037 0.000 1.136 282 T HN 0.118 nan 8.240 nan 0.000 0.498 283 S N 0.811 116.591 115.700 0.133 0.000 2.461 283 S HA 0.168 4.638 4.470 -0.000 0.000 0.228 283 S C 0.519 175.039 174.600 -0.133 0.000 1.005 283 S CA 0.562 58.843 58.200 0.135 0.000 0.942 283 S CB -0.254 62.956 63.200 0.015 0.000 0.776 283 S HN 0.629 nan 8.310 nan 0.000 0.514 284 K N 0.687 120.783 120.400 -0.506 0.000 2.532 284 K HA 0.320 4.640 4.320 -0.000 0.000 0.265 284 K C -3.246 172.693 176.600 -1.101 0.000 0.948 284 K CA -2.148 53.533 56.287 -1.009 0.000 0.842 284 K CB 2.185 34.379 32.500 -0.510 0.000 1.392 284 K HN -0.193 nan 8.250 nan 0.000 0.436 285 P HA 0.087 nan 4.420 nan 0.000 0.273 285 P C -1.339 175.825 177.300 -0.227 0.000 1.428 285 P CA 0.129 62.828 63.100 -0.667 0.000 0.995 285 P CB 0.280 31.213 31.700 -1.278 0.000 1.286 286 D N 3.556 123.936 120.400 -0.032 0.000 2.469 286 D HA 0.169 4.809 4.640 -0.000 0.000 0.251 286 D C 1.124 177.411 176.300 -0.023 0.000 1.173 286 D CA -0.577 53.403 54.000 -0.033 0.000 0.882 286 D CB 1.119 41.871 40.800 -0.080 0.000 1.129 286 D HN 0.029 nan 8.370 nan 0.000 0.549 287 L N 2.546 123.740 121.223 -0.048 0.000 2.083 287 L HA -0.084 4.256 4.340 -0.000 0.000 0.209 287 L C 2.410 179.225 176.870 -0.092 0.000 1.083 287 L CA 1.319 56.053 54.840 -0.177 0.000 0.752 287 L CB -0.265 41.683 42.059 -0.186 0.000 0.899 287 L HN 0.455 nan 8.230 nan 0.000 0.433 288 A N -0.494 122.300 122.820 -0.042 0.000 1.902 288 A HA -0.277 4.043 4.320 -0.000 0.000 0.217 288 A C 2.284 179.881 177.584 0.021 0.000 1.181 288 A CA 1.801 53.832 52.037 -0.010 0.000 0.623 288 A CB -0.554 18.440 19.000 -0.009 0.000 0.818 288 A HN 0.487 nan 8.150 nan 0.000 0.443 289 Q N -0.510 119.302 119.800 0.020 0.000 2.084 289 Q HA -0.136 4.204 4.340 -0.000 0.000 0.202 289 Q C 2.209 178.285 176.000 0.126 0.000 0.978 289 Q CA 1.596 57.435 55.803 0.060 0.000 0.844 289 Q CB -0.353 28.405 28.738 0.034 0.000 0.898 289 Q HN 0.592 nan 8.270 nan 0.000 0.426 290 A N 1.230 124.101 122.820 0.086 0.000 1.908 290 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 290 A C 2.121 179.873 177.584 0.280 0.000 1.181 290 A CA 1.663 53.786 52.037 0.143 0.000 0.627 290 A CB -0.685 18.174 19.000 -0.235 0.000 0.818 290 A HN 0.435 nan 8.150 nan 0.000 0.445 291 R N -0.660 119.922 120.500 0.137 0.000 2.073 291 R HA -0.150 4.190 4.340 -0.000 0.000 0.234 291 R C 2.478 178.851 176.300 0.122 0.000 1.134 291 R CA 1.691 57.864 56.100 0.122 0.000 0.952 291 R CB -0.293 30.037 30.300 0.050 0.000 0.850 291 R HN 0.557 nan 8.270 nan 0.000 0.433 292 R N -0.543 120.029 120.500 0.121 0.000 2.083 292 R HA -0.203 4.137 4.340 -0.000 0.000 0.237 292 R C 2.123 178.509 176.300 0.144 0.000 1.137 292 R CA 2.015 58.182 56.100 0.111 0.000 0.951 292 R CB -0.468 29.895 30.300 0.105 0.000 0.851 292 R HN 0.275 nan 8.270 nan 0.000 0.434 293 F N 0.844 120.835 119.950 0.069 0.000 2.113 293 F HA -0.059 4.468 4.527 -0.000 0.000 0.297 293 F C 2.120 177.921 175.800 0.002 0.000 1.103 293 F CA 1.451 59.492 58.000 0.069 0.000 1.248 293 F CB -0.618 38.469 39.000 0.145 0.000 0.999 293 F HN 0.122 nan 8.300 nan 0.000 0.475 294 A N 0.128 122.958 122.820 0.017 0.000 1.908 294 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 294 A C 2.143 179.502 177.584 -0.375 0.000 1.181 294 A CA 2.027 53.874 52.037 -0.318 0.000 0.627 294 A CB -0.976 17.957 19.000 -0.112 0.000 0.818 294 A HN 0.569 nan 8.150 nan 0.000 0.445 295 E N -0.469 119.666 120.200 -0.109 0.000 2.051 295 E HA -0.111 4.239 4.350 -0.000 0.000 0.192 295 E C 2.339 178.893 176.600 -0.078 0.000 0.991 295 E CA 0.997 57.377 56.400 -0.033 0.000 0.799 295 E CB -0.278 29.430 29.700 0.015 0.000 0.748 295 E HN 0.626 nan 8.360 nan 0.000 0.449 296 A N 0.819 123.564 122.820 -0.125 0.000 1.898 296 A HA -0.118 4.202 4.320 -0.000 0.000 0.216 296 A C 2.484 179.964 177.584 -0.175 0.000 1.181 296 A CA 0.986 52.954 52.037 -0.116 0.000 0.620 296 A CB -0.560 18.389 19.000 -0.085 0.000 0.819 296 A HN 0.105 nan 8.150 nan 0.000 0.442 297 V N -0.217 119.477 119.914 -0.366 0.000 2.295 297 V HA -0.310 3.810 4.120 -0.000 0.000 0.246 297 V C 2.241 178.267 176.094 -0.114 0.000 1.049 297 V CA 2.368 64.467 62.300 -0.336 0.000 1.024 297 V CB -1.198 30.254 31.823 -0.619 0.000 0.648 297 V HN 0.754 nan 8.190 nan 0.000 0.447 298 H N 0.038 119.050 119.070 -0.097 0.000 2.524 298 H HA -0.036 4.520 4.556 -0.000 0.000 0.282 298 H C 2.280 177.584 175.328 -0.041 0.000 1.016 298 H CA 1.062 57.081 56.048 -0.048 0.000 1.270 298 H CB 0.018 29.744 29.762 -0.060 0.000 1.394 298 H HN 0.508 nan 8.280 nan 0.000 0.568 299 K N 1.010 121.443 120.400 0.054 0.000 2.097 299 K HA 0.097 4.417 4.320 -0.000 0.000 0.205 299 K C 2.211 178.792 176.600 -0.031 0.000 1.050 299 K CA 1.079 57.372 56.287 0.009 0.000 0.938 299 K CB -0.734 31.761 32.500 -0.007 0.000 0.718 299 K HN 0.401 nan 8.250 nan 0.000 0.442 300 A N -0.372 122.418 122.820 -0.051 0.000 1.935 300 A HA 0.095 4.415 4.320 -0.000 0.000 0.214 300 A C 0.982 178.336 177.584 -0.384 0.000 1.178 300 A CA 0.670 52.596 52.037 -0.184 0.000 0.640 300 A CB 0.110 19.036 19.000 -0.123 0.000 0.825 300 A HN 0.626 nan 8.150 nan 0.000 0.447 301 H N -0.463 118.626 119.070 0.032 0.000 2.607 301 H HA 0.273 4.829 4.556 -0.000 0.000 0.248 301 H C -2.951 172.434 175.328 0.095 0.000 1.355 301 H CA -2.054 54.026 56.048 0.054 0.000 1.524 301 H CB 0.396 30.191 29.762 0.054 0.000 1.563 301 H HN 0.193 nan 8.280 nan 0.000 0.509 302 P HA -0.010 nan 4.420 nan 0.000 0.264 302 P C 1.171 178.463 177.300 -0.014 0.000 1.183 302 P CA 1.205 64.318 63.100 0.021 0.000 0.763 302 P CB 0.627 32.320 31.700 -0.012 0.000 0.807 303 G N 1.172 109.833 108.800 -0.231 0.000 2.168 303 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.263 303 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.263 303 G C 0.304 175.187 174.900 -0.028 0.000 0.977 303 G CA 0.171 45.156 45.100 -0.190 0.000 0.659 303 G HN 0.631 nan 8.290 nan 0.000 0.533 304 K N 0.788 121.275 120.400 0.144 0.000 2.412 304 K HA 0.484 4.804 4.320 -0.000 0.000 0.281 304 K C 0.988 177.699 176.600 0.185 0.000 1.027 304 K CA -0.233 56.165 56.287 0.185 0.000 0.989 304 K CB 0.066 32.680 32.500 0.190 0.000 0.935 304 K HN 0.290 nan 8.250 nan 0.000 0.475 305 L N 5.844 127.120 121.223 0.088 0.000 2.397 305 L HA 0.285 4.625 4.340 -0.000 0.000 0.271 305 L C 0.004 176.928 176.870 0.089 0.000 1.148 305 L CA -0.401 54.462 54.840 0.040 0.000 0.825 305 L CB 0.253 42.281 42.059 -0.051 0.000 1.117 305 L HN 0.502 nan 8.230 nan 0.000 0.456 306 L N 2.164 123.424 121.223 0.062 0.000 2.301 306 L HA 0.891 5.231 4.340 -0.000 0.000 0.264 306 L C -0.266 176.794 176.870 0.318 0.000 1.016 306 L CA -0.714 54.204 54.840 0.129 0.000 0.821 306 L CB 1.964 43.873 42.059 -0.250 0.000 1.346 306 L HN 0.680 nan 8.230 nan 0.000 0.429 307 A N 0.472 123.584 122.820 0.486 0.000 2.454 307 A HA 0.757 5.077 4.320 -0.000 0.000 0.302 307 A C -2.090 175.708 177.584 0.356 0.000 1.079 307 A CA -0.378 51.931 52.037 0.454 0.000 0.731 307 A CB 1.627 20.881 19.000 0.424 0.000 1.299 307 A HN 0.601 nan 8.150 nan 0.000 0.413 308 Y N 1.465 121.678 120.300 -0.144 0.000 2.421 308 Y HA 0.473 5.023 4.550 -0.000 0.000 0.339 308 Y C -0.378 174.939 175.900 -0.973 0.000 0.996 308 Y CA -0.777 57.062 58.100 -0.436 0.000 1.046 308 Y CB 1.739 39.928 38.460 -0.452 0.000 1.226 308 Y HN 0.714 nan 8.280 nan 0.000 0.445 309 N N 4.800 122.728 118.700 -1.286 0.000 2.415 309 N HA 0.119 4.859 4.740 -0.000 0.000 0.246 309 N C -1.196 174.012 175.510 -0.502 0.000 1.078 309 N CA -0.127 52.187 53.050 -1.228 0.000 0.942 309 N CB 0.174 38.341 38.487 -0.534 0.000 1.140 309 N HN 0.627 nan 8.380 nan 0.000 0.501 310 C N 3.031 122.156 119.300 -0.292 0.000 2.645 310 C HA 0.174 4.634 4.460 -0.000 0.000 0.451 310 C C 1.091 176.118 174.990 0.061 0.000 1.018 310 C CA -0.588 58.541 59.018 0.184 0.000 1.180 310 C CB -2.273 25.514 27.740 0.079 0.000 1.563 310 C HN 0.648 nan 8.230 nan 0.000 0.551 311 S N 2.778 118.372 115.700 -0.177 0.000 2.548 311 S HA 0.214 4.684 4.470 -0.000 0.000 0.277 311 S C -1.384 173.029 174.600 -0.312 0.000 1.315 311 S CA -0.896 56.975 58.200 -0.548 0.000 1.050 311 S CB 0.897 63.289 63.200 -1.347 0.000 0.918 311 S HN 0.423 nan 8.310 nan 0.000 0.497 312 P HA 0.064 nan 4.420 nan 0.000 0.233 312 P C 0.849 178.014 177.300 -0.226 0.000 1.167 312 P CA 0.484 63.502 63.100 -0.136 0.000 0.770 312 P CB 0.126 31.728 31.700 -0.163 0.000 0.837 313 S N -1.235 114.210 115.700 -0.424 0.000 2.547 313 S HA -0.020 4.450 4.470 -0.000 0.000 0.235 313 S C 0.495 174.897 174.600 -0.330 0.000 0.980 313 S CA 0.742 58.700 58.200 -0.403 0.000 0.941 313 S CB -0.682 62.214 63.200 -0.506 0.000 0.763 313 S HN 0.055 nan 8.310 nan 0.000 0.532 314 F N 2.194 121.943 119.950 -0.335 0.000 2.399 314 F HA 0.422 4.949 4.527 -0.000 0.000 0.334 314 F C 0.575 176.163 175.800 -0.353 0.000 1.097 314 F CA -2.570 55.146 58.000 -0.473 0.000 1.076 314 F CB 0.211 38.673 39.000 -0.896 0.000 1.162 314 F HN -0.104 nan 8.300 nan 0.000 0.495 315 N N 2.264 120.894 118.700 -0.117 0.000 2.437 315 N HA 0.028 4.768 4.740 -0.000 0.000 0.243 315 N C 0.266 175.689 175.510 -0.145 0.000 1.041 315 N CA -0.184 52.824 53.050 -0.070 0.000 0.940 315 N CB 0.338 38.787 38.487 -0.063 0.000 1.133 315 N HN 0.586 nan 8.380 nan 0.000 0.506 316 W N 3.299 124.535 121.300 -0.107 0.000 2.408 316 W HA 0.112 4.772 4.660 -0.000 0.000 0.311 316 W C 1.993 178.431 176.519 -0.136 0.000 1.190 316 W CA 0.633 57.891 57.345 -0.145 0.000 1.321 316 W CB 0.102 29.460 29.460 -0.171 0.000 1.143 316 W HN 0.470 nan 8.180 nan 0.000 0.501 317 K N 0.479 120.940 120.400 0.101 0.000 2.365 317 K HA -0.131 4.189 4.320 -0.000 0.000 0.199 317 K C 1.869 178.459 176.600 -0.016 0.000 1.045 317 K CA 0.901 57.206 56.287 0.030 0.000 0.962 317 K CB -0.123 32.386 32.500 0.016 0.000 0.759 317 K HN 0.113 nan 8.250 nan 0.000 0.469 318 K N 1.128 121.505 120.400 -0.039 0.000 2.025 318 K HA -0.087 4.233 4.320 -0.000 0.000 0.207 318 K C 1.622 178.164 176.600 -0.095 0.000 1.049 318 K CA 1.210 57.459 56.287 -0.063 0.000 0.933 318 K CB 0.112 32.571 32.500 -0.069 0.000 0.714 318 K HN 0.054 nan 8.250 nan 0.000 0.438 319 N N 0.104 118.713 118.700 -0.151 0.000 2.300 319 N HA 0.021 4.761 4.740 -0.000 0.000 0.179 319 N C 0.189 175.606 175.510 -0.157 0.000 1.016 319 N CA 0.763 53.691 53.050 -0.205 0.000 0.876 319 N CB 0.322 38.587 38.487 -0.370 0.000 0.979 319 N HN 0.134 nan 8.380 nan 0.000 0.432 320 L N 0.627 121.785 121.223 -0.110 0.000 2.393 320 L HA 0.278 4.618 4.340 -0.000 0.000 0.260 320 L C -0.941 175.919 176.870 -0.016 0.000 1.002 320 L CA -1.224 53.582 54.840 -0.056 0.000 0.818 320 L CB 2.118 44.155 42.059 -0.037 0.000 1.369 320 L HN -0.038 nan 8.230 nan 0.000 0.412 321 D N -1.501 118.896 120.400 -0.006 0.000 2.387 321 D HA 0.103 4.743 4.640 -0.000 0.000 0.251 321 D C 0.293 176.601 176.300 0.012 0.000 1.141 321 D CA -0.453 53.547 54.000 0.000 0.000 0.987 321 D CB 0.819 41.617 40.800 -0.004 0.000 1.116 321 D HN 0.383 nan 8.370 nan 0.000 0.491 322 D N 0.191 120.594 120.400 0.005 0.000 2.133 322 D HA -0.177 4.463 4.640 -0.000 0.000 0.195 322 D C 1.944 178.249 176.300 0.008 0.000 0.997 322 D CA 2.102 56.104 54.000 0.003 0.000 0.840 322 D CB -0.509 40.288 40.800 -0.005 0.000 0.947 322 D HN 0.571 nan 8.370 nan 0.000 0.452 323 A N 0.060 122.886 122.820 0.011 0.000 1.930 323 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 323 A C 2.329 179.932 177.584 0.031 0.000 1.175 323 A CA 1.859 53.905 52.037 0.014 0.000 0.627 323 A CB -0.656 18.349 19.000 0.009 0.000 0.815 323 A HN 0.232 nan 8.150 nan 0.000 0.443 324 T N 0.320 114.900 114.554 0.043 0.000 2.857 324 T HA -0.029 4.321 4.350 -0.000 0.000 0.266 324 T C 1.800 176.581 174.700 0.136 0.000 1.048 324 T CA 1.296 63.446 62.100 0.083 0.000 1.139 324 T CB -0.374 68.541 68.868 0.079 0.000 0.874 324 T HN 0.405 nan 8.240 nan 0.000 0.455 325 I N 1.661 122.286 120.570 0.091 0.000 2.127 325 I HA -0.231 3.939 4.170 -0.000 0.000 0.241 325 I C 3.015 179.155 176.117 0.038 0.000 1.075 325 I CA 1.277 62.615 61.300 0.063 0.000 1.334 325 I CB -0.581 37.425 38.000 0.011 0.000 1.040 325 I HN 0.208 nan 8.210 nan 0.000 0.405 326 A N 1.583 124.416 122.820 0.021 0.000 1.917 326 A HA -0.270 4.050 4.320 -0.000 0.000 0.219 326 A C 2.256 179.861 177.584 0.036 0.000 1.182 326 A CA 2.400 54.445 52.037 0.012 0.000 0.633 326 A CB -0.619 18.385 19.000 0.007 0.000 0.819 326 A HN 0.612 nan 8.150 nan 0.000 0.448 327 K N -1.996 118.437 120.400 0.054 0.000 2.404 327 K HA 0.151 4.471 4.320 -0.000 0.000 0.194 327 K C 1.565 178.177 176.600 0.020 0.000 1.023 327 K CA 0.348 56.655 56.287 0.033 0.000 1.094 327 K CB -0.324 32.185 32.500 0.016 0.000 0.841 327 K HN 0.309 nan 8.250 nan 0.000 0.523 328 F N 2.794 122.686 119.950 -0.095 0.000 2.046 328 F HA -0.226 4.301 4.527 -0.000 0.000 0.297 328 F C 2.392 178.041 175.800 -0.252 0.000 1.123 328 F CA 1.871 59.792 58.000 -0.132 0.000 1.199 328 F CB -0.008 38.965 39.000 -0.044 0.000 0.972 328 F HN 0.069 nan 8.300 nan 0.000 0.474 329 Q N -0.345 119.371 119.800 -0.140 0.000 2.119 329 Q HA -0.228 4.112 4.340 -0.000 0.000 0.201 329 Q C 2.362 177.856 176.000 -0.844 0.000 0.972 329 Q CA 1.506 56.994 55.803 -0.526 0.000 0.847 329 Q CB -0.340 28.143 28.738 -0.425 0.000 0.903 329 Q HN 0.438 nan 8.270 nan 0.000 0.433 330 R N 0.730 120.973 120.500 -0.428 0.000 2.081 330 R HA -0.149 4.191 4.340 -0.000 0.000 0.235 330 R C 2.013 178.185 176.300 -0.213 0.000 1.131 330 R CA 1.249 57.234 56.100 -0.191 0.000 0.960 330 R CB 0.179 30.497 30.300 0.031 0.000 0.856 330 R HN 0.207 nan 8.270 nan 0.000 0.436 331 E N 0.448 120.494 120.200 -0.255 0.000 2.072 331 E HA -0.176 4.174 4.350 -0.000 0.000 0.191 331 E C 2.132 178.569 176.600 -0.272 0.000 0.985 331 E CA 0.970 57.234 56.400 -0.226 0.000 0.801 331 E CB -0.125 29.430 29.700 -0.241 0.000 0.750 331 E HN 0.400 nan 8.360 nan 0.000 0.452 332 L N 0.469 121.409 121.223 -0.471 0.000 2.042 332 L HA -0.148 4.192 4.340 -0.000 0.000 0.210 332 L C 2.571 179.368 176.870 -0.120 0.000 1.076 332 L CA 1.345 55.943 54.840 -0.403 0.000 0.749 332 L CB -0.861 40.729 42.059 -0.782 0.000 0.893 332 L HN 0.205 nan 8.230 nan 0.000 0.432 333 G N -0.322 108.315 108.800 -0.271 0.000 2.446 333 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.217 333 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.217 333 G C 1.711 176.636 174.900 0.042 0.000 1.168 333 G CA 0.827 45.891 45.100 -0.061 0.000 0.771 333 G HN 0.488 nan 8.290 nan 0.000 0.551 334 A N 0.251 123.076 122.820 0.008 0.000 2.067 334 A HA 0.151 4.471 4.320 -0.000 0.000 0.219 334 A C 2.343 179.939 177.584 0.021 0.000 1.158 334 A CA 1.442 53.490 52.037 0.017 0.000 0.661 334 A CB -0.293 18.707 19.000 0.001 0.000 0.801 334 A HN 0.425 nan 8.150 nan 0.000 0.452 335 M N -1.768 117.858 119.600 0.044 0.000 2.558 335 M HA 0.161 4.641 4.480 -0.000 0.000 0.255 335 M C 1.397 177.726 176.300 0.048 0.000 1.113 335 M CA 0.945 56.292 55.300 0.078 0.000 1.097 335 M CB 0.288 32.992 32.600 0.173 0.000 1.426 335 M HN 0.603 nan 8.290 nan 0.000 0.488 336 G N -0.449 108.360 108.800 0.016 0.000 2.192 336 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.193 336 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.193 336 G C -0.389 174.447 174.900 -0.107 0.000 0.999 336 G CA -0.727 44.356 45.100 -0.028 0.000 0.659 336 G HN 0.421 nan 8.290 nan 0.000 0.503 337 Y N 1.816 122.149 120.300 0.055 0.000 2.594 337 Y HA 0.418 4.968 4.550 -0.000 0.000 0.344 337 Y C 1.568 177.508 175.900 0.067 0.000 1.185 337 Y CA -0.235 57.902 58.100 0.060 0.000 1.565 337 Y CB 0.774 39.221 38.460 -0.022 0.000 1.415 337 Y HN -0.066 nan 8.280 nan 0.000 0.488 338 K N 2.034 122.558 120.400 0.207 0.000 2.393 338 K HA 0.082 4.402 4.320 -0.000 0.000 0.193 338 K C -0.509 176.284 176.600 0.321 0.000 1.026 338 K CA 0.200 56.614 56.287 0.211 0.000 1.064 338 K CB 0.291 32.830 32.500 0.065 0.000 0.833 338 K HN 0.477 nan 8.250 nan 0.000 0.521 339 F N 1.748 121.805 119.950 0.179 0.000 2.499 339 F HA 0.260 4.787 4.527 -0.000 0.000 0.333 339 F C -0.900 175.046 175.800 0.244 0.000 1.138 339 F CA -0.653 57.468 58.000 0.202 0.000 0.945 339 F CB 1.221 40.321 39.000 0.166 0.000 1.181 339 F HN -0.199 nan 8.300 nan 0.000 0.435 340 Q N 6.541 126.143 119.800 -0.330 0.000 2.375 340 Q HA 0.580 4.920 4.340 -0.000 0.000 0.271 340 Q C -1.644 174.095 176.000 -0.436 0.000 1.074 340 Q CA -1.019 54.594 55.803 -0.316 0.000 0.808 340 Q CB 3.147 31.774 28.738 -0.184 0.000 1.327 340 Q HN 0.621 nan 8.270 nan 0.000 0.441 341 F N -1.075 118.557 119.950 -0.530 0.000 2.615 341 F HA 0.576 5.103 4.527 -0.000 0.000 0.312 341 F C -1.171 174.421 175.800 -0.347 0.000 1.119 341 F CA -1.241 56.447 58.000 -0.519 0.000 0.979 341 F CB 0.778 39.304 39.000 -0.790 0.000 1.266 341 F HN 0.337 nan 8.300 nan 0.000 0.444 342 I N 3.698 124.200 120.570 -0.113 0.000 2.269 342 I HA 0.116 4.286 4.170 -0.000 0.000 0.293 342 I C 1.244 177.389 176.117 0.047 0.000 1.106 342 I CA -0.177 61.068 61.300 -0.091 0.000 1.248 342 I CB 1.153 39.102 38.000 -0.086 0.000 1.444 342 I HN 0.988 nan 8.210 nan 0.000 0.497 343 T N 3.782 118.367 114.554 0.052 0.000 2.624 343 T HA -0.206 4.144 4.350 -0.000 0.000 0.268 343 T C 1.172 176.027 174.700 0.259 0.000 1.041 343 T CA 1.326 63.579 62.100 0.254 0.000 1.159 343 T CB -0.259 68.751 68.868 0.235 0.000 0.863 343 T HN 0.532 nan 8.240 nan 0.000 0.434 344 L N 0.856 122.132 121.223 0.088 0.000 2.848 344 L HA 0.537 4.877 4.340 -0.000 0.000 0.240 344 L C 2.600 179.600 176.870 0.218 0.000 1.232 344 L CA -0.020 54.858 54.840 0.064 0.000 1.031 344 L CB -0.493 41.414 42.059 -0.254 0.000 1.338 344 L HN 0.330 nan 8.230 nan 0.000 0.509 345 A N 0.945 123.874 122.820 0.182 0.000 1.877 345 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 345 A C 2.361 180.061 177.584 0.194 0.000 1.186 345 A CA 1.916 54.050 52.037 0.162 0.000 0.620 345 A CB -0.813 18.244 19.000 0.095 0.000 0.822 345 A HN 0.463 nan 8.150 nan 0.000 0.443 346 G N -1.267 107.654 108.800 0.201 0.000 2.418 346 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.217 346 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.217 346 G C 1.483 176.501 174.900 0.196 0.000 1.158 346 G CA 1.187 46.397 45.100 0.184 0.000 0.771 346 G HN 0.542 nan 8.290 nan 0.000 0.545 347 F N 0.936 120.934 119.950 0.081 0.000 2.102 347 F HA -0.057 4.470 4.527 -0.000 0.000 0.298 347 F C 2.711 178.487 175.800 -0.039 0.000 1.105 347 F CA 1.876 59.897 58.000 0.034 0.000 1.239 347 F CB -0.214 38.806 39.000 0.034 0.000 0.991 347 F HN 0.169 nan 8.300 nan 0.000 0.474 348 H N -0.431 118.751 119.070 0.188 0.000 2.357 348 H HA -0.131 4.425 4.556 -0.000 0.000 0.301 348 H C 2.284 177.616 175.328 0.006 0.000 1.082 348 H CA 1.599 57.676 56.048 0.049 0.000 1.342 348 H CB -0.467 29.352 29.762 0.094 0.000 1.389 348 H HN 0.334 nan 8.280 nan 0.000 0.511 349 Q N 1.202 121.088 119.800 0.143 0.000 2.050 349 Q HA -0.107 4.233 4.340 -0.000 0.000 0.202 349 Q C 2.604 178.655 176.000 0.084 0.000 0.980 349 Q CA 0.929 56.805 55.803 0.121 0.000 0.840 349 Q CB -0.552 28.244 28.738 0.097 0.000 0.898 349 Q HN 0.463 nan 8.270 nan 0.000 0.424 350 L N 0.666 121.900 121.223 0.018 0.000 2.017 350 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 350 L C 1.897 178.732 176.870 -0.058 0.000 1.073 350 L CA 1.462 56.291 54.840 -0.018 0.000 0.745 350 L CB -0.340 41.702 42.059 -0.029 0.000 0.894 350 L HN 0.185 nan 8.230 nan 0.000 0.432 351 N N -1.020 117.577 118.700 -0.171 0.000 2.171 351 N HA -0.222 4.518 4.740 -0.000 0.000 0.184 351 N C 1.810 177.327 175.510 0.012 0.000 1.021 351 N CA 1.571 54.512 53.050 -0.182 0.000 0.854 351 N CB -0.298 37.883 38.487 -0.511 0.000 0.994 351 N HN 0.452 nan 8.380 nan 0.000 0.426 352 Y N 1.770 122.046 120.300 -0.039 0.000 2.163 352 Y HA -0.052 4.498 4.550 -0.000 0.000 0.288 352 Y C 2.416 178.371 175.900 0.092 0.000 1.136 352 Y CA 1.839 59.969 58.100 0.050 0.000 1.147 352 Y CB -0.804 37.683 38.460 0.044 0.000 0.987 352 Y HN -0.044 nan 8.280 nan 0.000 0.509 353 G N 0.395 109.208 108.800 0.022 0.000 2.446 353 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.217 353 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.217 353 G C 1.605 176.436 174.900 -0.116 0.000 1.168 353 G CA 1.356 46.405 45.100 -0.084 0.000 0.771 353 G HN 0.461 nan 8.290 nan 0.000 0.551 354 M N -0.264 119.309 119.600 -0.045 0.000 2.200 354 M HA 0.219 4.699 4.480 -0.000 0.000 0.265 354 M C 2.096 178.373 176.300 -0.038 0.000 1.066 354 M CA 0.907 56.183 55.300 -0.039 0.000 1.127 354 M CB -0.687 31.903 32.600 -0.017 0.000 1.379 354 M HN 0.215 nan 8.290 nan 0.000 0.420 355 F N 0.859 120.728 119.950 -0.135 0.000 2.095 355 F HA -0.238 4.289 4.527 -0.000 0.000 0.298 355 F C 2.084 177.789 175.800 -0.159 0.000 1.104 355 F CA 1.932 59.861 58.000 -0.119 0.000 1.232 355 F CB -0.191 38.750 39.000 -0.098 0.000 0.987 355 F HN 0.165 nan 8.300 nan 0.000 0.475 356 E N 0.162 120.243 120.200 -0.197 0.000 2.106 356 E HA -0.187 4.163 4.350 -0.000 0.000 0.192 356 E C 2.146 178.613 176.600 -0.221 0.000 0.984 356 E CA 0.997 57.228 56.400 -0.282 0.000 0.806 356 E CB -0.665 28.756 29.700 -0.464 0.000 0.750 356 E HN 0.417 nan 8.360 nan 0.000 0.458 357 L N 0.746 121.863 121.223 -0.176 0.000 2.072 357 L HA -0.004 4.336 4.340 -0.000 0.000 0.205 357 L C 2.149 178.973 176.870 -0.077 0.000 1.079 357 L CA 1.942 56.720 54.840 -0.104 0.000 0.752 357 L CB -0.700 41.311 42.059 -0.080 0.000 0.906 357 L HN 0.007 nan 8.230 nan 0.000 0.436 358 A N -0.598 122.143 122.820 -0.132 0.000 1.930 358 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 358 A C 2.427 179.942 177.584 -0.115 0.000 1.175 358 A CA 1.563 53.550 52.037 -0.084 0.000 0.627 358 A CB -0.525 18.400 19.000 -0.124 0.000 0.815 358 A HN 0.441 nan 8.150 nan 0.000 0.443 359 R N -0.170 120.148 120.500 -0.302 0.000 2.073 359 R HA -0.053 4.287 4.340 -0.000 0.000 0.234 359 R C 2.222 178.446 176.300 -0.127 0.000 1.134 359 R CA 1.851 57.773 56.100 -0.298 0.000 0.952 359 R CB -1.098 28.931 30.300 -0.451 0.000 0.850 359 R HN 0.407 nan 8.270 nan 0.000 0.433 360 G N -1.026 107.723 108.800 -0.085 0.000 2.422 360 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.218 360 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.218 360 G C 1.317 176.248 174.900 0.052 0.000 1.146 360 G CA 0.907 45.997 45.100 -0.017 0.000 0.769 360 G HN 0.432 nan 8.290 nan 0.000 0.547 361 Y N 1.352 121.613 120.300 -0.064 0.000 2.163 361 Y HA -0.043 4.507 4.550 -0.000 0.000 0.288 361 Y C 2.736 178.610 175.900 -0.044 0.000 1.136 361 Y CA 1.944 60.023 58.100 -0.035 0.000 1.147 361 Y CB -0.296 38.146 38.460 -0.030 0.000 0.987 361 Y HN 0.193 nan 8.280 nan 0.000 0.509 362 K N -0.171 120.188 120.400 -0.069 0.000 2.063 362 K HA -0.259 4.061 4.320 -0.000 0.000 0.208 362 K C 1.817 178.338 176.600 -0.132 0.000 1.048 362 K CA 2.141 58.340 56.287 -0.147 0.000 0.928 362 K CB -0.393 32.055 32.500 -0.088 0.000 0.713 362 K HN 0.395 nan 8.250 nan 0.000 0.442 363 D N -0.299 120.050 120.400 -0.086 0.000 2.120 363 D HA -0.061 4.579 4.640 -0.000 0.000 0.202 363 D C 0.982 177.243 176.300 -0.065 0.000 0.972 363 D CA 1.198 55.160 54.000 -0.064 0.000 0.837 363 D CB 0.331 41.106 40.800 -0.042 0.000 0.989 363 D HN 0.198 nan 8.370 nan 0.000 0.469 364 R N -0.928 119.538 120.500 -0.056 0.000 2.566 364 R HA 0.254 4.594 4.340 -0.000 0.000 0.388 364 R C 0.394 176.671 176.300 -0.039 0.000 0.989 364 R CA -0.254 55.824 56.100 -0.037 0.000 1.164 364 R CB 0.665 30.961 30.300 -0.005 0.000 1.459 364 R HN -0.062 nan 8.270 nan 0.000 0.553 365 Q N -0.022 119.706 119.800 -0.121 0.000 2.267 365 Q HA -0.312 4.028 4.340 -0.000 0.000 0.429 365 Q C 1.226 177.311 176.000 0.142 0.000 0.637 365 Q CA 2.130 57.827 55.803 -0.177 0.000 0.942 365 Q CB -1.052 27.555 28.738 -0.218 0.000 2.719 365 Q HN 0.088 nan 8.270 nan 0.000 0.927 366 M N -0.326 119.354 119.600 0.133 0.000 2.374 366 M HA 0.023 4.503 4.480 -0.000 0.000 0.264 366 M C 2.042 178.447 176.300 0.176 0.000 1.067 366 M CA 1.947 57.369 55.300 0.202 0.000 1.103 366 M CB -1.555 31.129 32.600 0.140 0.000 1.402 366 M HN 0.592 nan 8.290 nan 0.000 0.444 367 A N 0.267 123.153 122.820 0.109 0.000 1.908 367 A HA -0.044 4.276 4.320 -0.000 0.000 0.218 367 A C 2.455 180.088 177.584 0.081 0.000 1.181 367 A CA 2.094 54.178 52.037 0.078 0.000 0.627 367 A CB -0.859 18.167 19.000 0.044 0.000 0.818 367 A HN 0.464 nan 8.150 nan 0.000 0.445 368 A N -1.735 121.150 122.820 0.109 0.000 1.902 368 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 368 A C 2.166 179.802 177.584 0.086 0.000 1.181 368 A CA 1.668 53.761 52.037 0.094 0.000 0.623 368 A CB -0.780 18.301 19.000 0.134 0.000 0.818 368 A HN 0.703 nan 8.150 nan 0.000 0.443 369 Y N 0.076 120.413 120.300 0.062 0.000 2.263 369 Y HA -0.107 4.443 4.550 -0.000 0.000 0.292 369 Y C 2.947 178.854 175.900 0.012 0.000 1.130 369 Y CA 1.570 59.678 58.100 0.013 0.000 1.179 369 Y CB -0.173 38.289 38.460 0.004 0.000 0.998 369 Y HN 0.332 nan 8.280 nan 0.000 0.532 370 S N -0.074 115.664 115.700 0.063 0.000 2.382 370 S HA -0.212 4.258 4.470 -0.000 0.000 0.228 370 S C 1.793 176.350 174.600 -0.072 0.000 1.027 370 S CA 1.696 59.906 58.200 0.017 0.000 0.991 370 S CB -0.290 62.958 63.200 0.080 0.000 0.823 370 S HN 0.640 nan 8.310 nan 0.000 0.469 371 E N 0.362 120.520 120.200 -0.069 0.000 2.085 371 E HA -0.168 4.182 4.350 -0.000 0.000 0.194 371 E C 2.028 178.536 176.600 -0.152 0.000 0.994 371 E CA 1.366 57.720 56.400 -0.078 0.000 0.801 371 E CB -0.271 29.399 29.700 -0.049 0.000 0.743 371 E HN 0.404 nan 8.360 nan 0.000 0.453 372 L N 1.318 122.382 121.223 -0.265 0.000 1.994 372 L HA -0.243 4.097 4.340 -0.000 0.000 0.208 372 L C 2.385 179.036 176.870 -0.365 0.000 1.071 372 L CA 1.958 56.596 54.840 -0.335 0.000 0.745 372 L CB -0.671 41.111 42.059 -0.461 0.000 0.892 372 L HN 0.086 nan 8.230 nan 0.000 0.431 373 Q N -1.259 118.252 119.800 -0.481 0.000 2.077 373 Q HA -0.267 4.073 4.340 -0.000 0.000 0.206 373 Q C 2.194 177.968 176.000 -0.377 0.000 0.989 373 Q CA 2.041 57.582 55.803 -0.436 0.000 0.853 373 Q CB -0.095 28.464 28.738 -0.299 0.000 0.907 373 Q HN 0.599 nan 8.270 nan 0.000 0.418 374 Q N -0.481 119.251 119.800 -0.114 0.000 2.124 374 Q HA -0.124 4.216 4.340 -0.000 0.000 0.202 374 Q C 1.982 177.999 176.000 0.028 0.000 0.977 374 Q CA 1.385 57.240 55.803 0.087 0.000 0.850 374 Q CB -0.377 28.417 28.738 0.093 0.000 0.901 374 Q HN 0.485 nan 8.270 nan 0.000 0.429 375 A N 1.252 124.029 122.820 -0.072 0.000 1.902 375 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 375 A C 2.003 179.513 177.584 -0.123 0.000 1.181 375 A CA 1.486 53.472 52.037 -0.085 0.000 0.623 375 A CB -0.418 18.511 19.000 -0.119 0.000 0.818 375 A HN 0.395 nan 8.150 nan 0.000 0.443 376 E N -0.955 119.126 120.200 -0.198 0.000 2.038 376 E HA -0.202 4.148 4.350 -0.000 0.000 0.195 376 E C 1.740 178.366 176.600 0.044 0.000 1.000 376 E CA 1.421 57.707 56.400 -0.190 0.000 0.803 376 E CB -0.373 29.238 29.700 -0.148 0.000 0.750 376 E HN 0.638 nan 8.360 nan 0.000 0.448 377 F N 0.869 120.877 119.950 0.098 0.000 2.126 377 F HA -0.187 4.340 4.527 -0.000 0.000 0.299 377 F C 2.461 178.303 175.800 0.070 0.000 1.096 377 F CA 1.128 59.190 58.000 0.102 0.000 1.255 377 F CB -0.982 38.054 39.000 0.059 0.000 0.997 377 F HN 0.007 nan 8.300 nan 0.000 0.479 378 A N -0.405 122.541 122.820 0.210 0.000 2.067 378 A HA 0.117 4.437 4.320 -0.000 0.000 0.219 378 A C 2.275 179.911 177.584 0.087 0.000 1.158 378 A CA 1.259 53.366 52.037 0.116 0.000 0.661 378 A CB -1.071 17.966 19.000 0.063 0.000 0.801 378 A HN 0.261 nan 8.150 nan 0.000 0.452 379 A N -0.369 122.491 122.820 0.067 0.000 2.206 379 A HA 0.052 4.372 4.320 -0.000 0.000 0.211 379 A C 1.662 179.347 177.584 0.169 0.000 1.158 379 A CA 0.947 53.011 52.037 0.046 0.000 0.761 379 A CB -0.333 18.583 19.000 -0.139 0.000 0.801 379 A HN 0.631 nan 8.150 nan 0.000 0.473 380 E N 0.035 120.368 120.200 0.221 0.000 2.152 380 E HA -0.076 4.274 4.350 -0.000 0.000 0.192 380 E C 2.215 178.900 176.600 0.141 0.000 0.983 380 E CA 0.762 57.295 56.400 0.221 0.000 0.818 380 E CB -0.222 29.616 29.700 0.231 0.000 0.758 380 E HN 0.627 nan 8.360 nan 0.000 0.467 381 A N 1.652 124.537 122.820 0.109 0.000 2.024 381 A HA -0.208 4.112 4.320 -0.000 0.000 0.220 381 A C 1.434 179.058 177.584 0.067 0.000 1.164 381 A CA 1.567 53.649 52.037 0.074 0.000 0.643 381 A CB -0.163 18.870 19.000 0.056 0.000 0.806 381 A HN 0.102 nan 8.150 nan 0.000 0.451 382 D N -1.996 118.451 120.400 0.078 0.000 2.339 382 D HA 0.291 4.931 4.640 -0.000 0.000 0.217 382 D C 1.296 177.648 176.300 0.085 0.000 1.050 382 D CA 1.050 55.090 54.000 0.067 0.000 0.856 382 D CB 0.466 41.299 40.800 0.055 0.000 0.922 382 D HN 0.599 nan 8.370 nan 0.000 0.518 383 G N 0.631 109.499 108.800 0.112 0.000 2.211 383 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.201 383 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.201 383 G C 0.040 175.036 174.900 0.160 0.000 0.997 383 G CA -0.481 44.686 45.100 0.112 0.000 0.652 383 G HN 0.315 nan 8.290 nan 0.000 0.500 384 Y N 2.709 123.043 120.300 0.057 0.000 2.511 384 Y HA 0.399 4.949 4.550 -0.000 0.000 0.332 384 Y C 1.730 177.674 175.900 0.073 0.000 1.177 384 Y CA 1.549 59.685 58.100 0.061 0.000 1.422 384 Y CB 1.271 39.761 38.460 0.051 0.000 1.271 384 Y HN 0.276 nan 8.280 nan 0.000 0.550 385 T N 0.615 114.909 114.554 -0.434 0.000 2.975 385 T HA 0.263 4.613 4.350 -0.000 0.000 0.261 385 T C 1.481 175.902 174.700 -0.465 0.000 0.984 385 T CA 0.263 62.182 62.100 -0.302 0.000 0.911 385 T CB -0.078 68.712 68.868 -0.130 0.000 1.127 385 T HN 0.576 nan 8.240 nan 0.000 0.514 386 A N 2.022 124.272 122.820 -0.950 0.000 2.172 386 A HA 0.086 4.406 4.320 -0.000 0.000 0.216 386 A C 2.321 179.756 177.584 -0.248 0.000 1.154 386 A CA 1.552 53.268 52.037 -0.535 0.000 0.701 386 A CB -1.316 17.413 19.000 -0.452 0.000 0.789 386 A HN 0.555 nan 8.150 nan 0.000 0.465 387 T N 0.494 114.934 114.554 -0.190 0.000 2.699 387 T HA -0.154 4.196 4.350 -0.000 0.000 0.268 387 T C 1.017 175.629 174.700 -0.145 0.000 1.036 387 T CA 1.500 63.616 62.100 0.027 0.000 1.147 387 T CB -0.300 68.674 68.868 0.177 0.000 0.862 387 T HN 0.512 nan 8.240 nan 0.000 0.446 388 K N 2.673 122.954 120.400 -0.198 0.000 2.155 388 K HA 0.076 4.396 4.320 -0.000 0.000 0.240 388 K C 1.385 177.790 176.600 -0.325 0.000 1.193 388 K CA -0.235 55.821 56.287 -0.385 0.000 1.104 388 K CB -0.069 32.310 32.500 -0.202 0.000 1.558 388 K HN 0.674 nan 8.250 nan 0.000 0.313 389 H N 0.324 119.257 119.070 -0.229 0.000 2.456 389 H HA -0.101 4.455 4.556 -0.000 0.000 0.296 389 H C 0.798 176.052 175.328 -0.123 0.000 1.079 389 H CA 0.523 56.481 56.048 -0.151 0.000 1.322 389 H CB 0.394 30.089 29.762 -0.111 0.000 1.388 389 H HN 0.411 nan 8.280 nan 0.000 0.538 390 Q N 1.484 121.222 119.800 -0.104 0.000 2.046 390 Q HA -0.099 4.241 4.340 -0.000 0.000 0.200 390 Q C 2.524 178.512 176.000 -0.020 0.000 0.975 390 Q CA 0.981 56.777 55.803 -0.012 0.000 0.836 390 Q CB -0.396 28.303 28.738 -0.065 0.000 0.896 390 Q HN 0.533 nan 8.270 nan 0.000 0.428 391 R N 1.029 121.490 120.500 -0.065 0.000 2.083 391 R HA -0.200 4.140 4.340 -0.000 0.000 0.237 391 R C 2.054 178.329 176.300 -0.042 0.000 1.137 391 R CA 1.713 57.789 56.100 -0.040 0.000 0.951 391 R CB -0.064 30.202 30.300 -0.056 0.000 0.851 391 R HN 0.128 nan 8.270 nan 0.000 0.434 392 E N 0.125 120.285 120.200 -0.066 0.000 2.097 392 E HA -0.180 4.170 4.350 -0.000 0.000 0.196 392 E C 1.735 178.290 176.600 -0.075 0.000 1.000 392 E CA 2.045 58.395 56.400 -0.083 0.000 0.804 392 E CB -0.023 29.626 29.700 -0.084 0.000 0.740 392 E HN 0.389 nan 8.360 nan 0.000 0.454 393 V N -3.855 116.042 119.914 -0.028 0.000 3.649 393 V HA 0.426 4.546 4.120 -0.000 0.000 0.275 393 V C 1.232 177.354 176.094 0.046 0.000 1.281 393 V CA 0.717 63.009 62.300 -0.012 0.000 1.143 393 V CB 0.076 31.898 31.823 -0.003 0.000 0.892 393 V HN 0.345 nan 8.190 nan 0.000 0.441 394 G N -0.295 108.548 108.800 0.072 0.000 2.145 394 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.145 394 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.145 394 G C 0.411 175.498 174.900 0.311 0.000 1.017 394 G CA 0.311 45.525 45.100 0.190 0.000 0.682 394 G HN 0.437 nan 8.290 nan 0.000 0.504 395 T N 0.253 114.911 114.554 0.173 0.000 2.746 395 T HA 0.035 4.385 4.350 -0.000 0.000 0.267 395 T C 2.539 177.330 174.700 0.152 0.000 1.039 395 T CA 2.223 64.416 62.100 0.155 0.000 1.142 395 T CB -0.324 68.585 68.868 0.067 0.000 0.866 395 T HN 0.891 nan 8.240 nan 0.000 0.444 396 G N -0.006 108.860 108.800 0.109 0.000 2.408 396 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.217 396 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.217 396 G C 1.370 176.323 174.900 0.088 0.000 1.150 396 G CA 0.592 45.738 45.100 0.077 0.000 0.776 396 G HN 0.547 nan 8.290 nan 0.000 0.542 397 Y N 0.653 120.946 120.300 -0.013 0.000 2.181 397 Y HA -0.045 4.505 4.550 -0.000 0.000 0.288 397 Y C 2.226 178.034 175.900 -0.153 0.000 1.146 397 Y CA 1.419 59.452 58.100 -0.111 0.000 1.164 397 Y CB -0.301 38.045 38.460 -0.190 0.000 0.982 397 Y HN 0.159 nan 8.280 nan 0.000 0.515 398 F N 0.408 120.310 119.950 -0.080 0.000 2.325 398 F HA -0.103 4.424 4.527 -0.000 0.000 0.299 398 F C 2.098 177.808 175.800 -0.150 0.000 1.090 398 F CA 1.406 59.306 58.000 -0.167 0.000 1.392 398 F CB -0.440 38.550 39.000 -0.017 0.000 1.053 398 F HN 0.042 nan 8.300 nan 0.000 0.521 399 D N 0.224 120.658 120.400 0.057 0.000 2.116 399 D HA -0.199 4.441 4.640 -0.000 0.000 0.193 399 D C 2.333 178.595 176.300 -0.064 0.000 0.998 399 D CA 1.567 55.570 54.000 0.004 0.000 0.836 399 D CB -0.460 40.347 40.800 0.013 0.000 0.951 399 D HN 0.228 nan 8.370 nan 0.000 0.449 400 A N 0.114 122.855 122.820 -0.132 0.000 1.968 400 A HA -0.074 4.246 4.320 -0.000 0.000 0.217 400 A C 2.488 179.943 177.584 -0.214 0.000 1.169 400 A CA 0.836 52.779 52.037 -0.155 0.000 0.638 400 A CB -0.531 18.375 19.000 -0.155 0.000 0.812 400 A HN 0.142 nan 8.150 nan 0.000 0.446 401 V N -0.264 119.440 119.914 -0.350 0.000 2.295 401 V HA -0.233 3.887 4.120 -0.000 0.000 0.246 401 V C 2.806 178.821 176.094 -0.131 0.000 1.049 401 V CA 2.358 64.475 62.300 -0.304 0.000 1.024 401 V CB -0.779 30.793 31.823 -0.418 0.000 0.648 401 V HN 0.558 nan 8.190 nan 0.000 0.447 402 S N -0.149 115.506 115.700 -0.075 0.000 2.359 402 S HA -0.153 4.317 4.470 -0.000 0.000 0.224 402 S C 1.883 176.462 174.600 -0.036 0.000 1.035 402 S CA 1.638 59.821 58.200 -0.029 0.000 1.018 402 S CB -0.370 62.828 63.200 -0.003 0.000 0.876 402 S HN 0.464 nan 8.310 nan 0.000 0.448 403 L N 0.835 122.031 121.223 -0.046 0.000 2.083 403 L HA -0.107 4.233 4.340 -0.000 0.000 0.209 403 L C 2.676 179.523 176.870 -0.039 0.000 1.083 403 L CA 1.117 55.935 54.840 -0.036 0.000 0.752 403 L CB -0.557 41.481 42.059 -0.035 0.000 0.899 403 L HN 0.316 nan 8.230 nan 0.000 0.433 404 A N 0.072 122.859 122.820 -0.055 0.000 1.930 404 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 404 A C 2.198 179.761 177.584 -0.036 0.000 1.175 404 A CA 1.238 53.246 52.037 -0.048 0.000 0.627 404 A CB -0.529 18.432 19.000 -0.066 0.000 0.815 404 A HN 0.342 nan 8.150 nan 0.000 0.443 405 I N 0.112 120.661 120.570 -0.036 0.000 2.252 405 I HA -0.179 3.991 4.170 -0.000 0.000 0.245 405 I C 2.387 178.495 176.117 -0.016 0.000 1.102 405 I CA 1.776 63.062 61.300 -0.023 0.000 1.385 405 I CB -0.229 37.760 38.000 -0.017 0.000 1.064 405 I HN 0.494 nan 8.210 nan 0.000 0.414 406 T N -1.778 112.766 114.554 -0.016 0.000 3.188 406 T HA 0.270 4.620 4.350 -0.000 0.000 0.250 406 T C 1.365 176.058 174.700 -0.011 0.000 1.077 406 T CA 0.209 62.302 62.100 -0.011 0.000 0.967 406 T CB -0.059 68.803 68.868 -0.009 0.000 1.006 406 T HN 0.495 nan 8.240 nan 0.000 0.552 407 G N 0.848 109.640 108.800 -0.014 0.000 2.390 407 G HA2 0.081 4.041 3.960 -0.000 0.000 0.299 407 G HA3 0.081 4.041 3.960 -0.000 0.000 0.299 407 G C 1.117 176.010 174.900 -0.011 0.000 1.002 407 G CA 0.394 45.487 45.100 -0.012 0.000 0.979 407 G HN 1.767 nan 8.290 nan 0.000 0.513 408 G N -1.889 106.903 108.800 -0.013 0.000 2.217 408 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.246 408 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.246 408 G C 0.824 175.719 174.900 -0.008 0.000 0.990 408 G CA 0.956 46.049 45.100 -0.011 0.000 0.627 408 G HN 1.004 nan 8.290 nan 0.000 0.522 409 Q N 0.742 120.538 119.800 -0.007 0.000 2.212 409 Q HA 0.384 4.724 4.340 -0.000 0.000 0.213 409 Q C 0.860 176.857 176.000 -0.004 0.000 0.874 409 Q CA 0.483 56.283 55.803 -0.005 0.000 0.965 409 Q CB 0.631 29.367 28.738 -0.004 0.000 1.074 409 Q HN 0.520 nan 8.270 nan 0.000 0.473 410 S N 0.307 116.004 115.700 -0.005 0.000 2.510 410 S HA 0.128 4.598 4.470 -0.000 0.000 0.279 410 S C 0.921 175.520 174.600 -0.002 0.000 1.284 410 S CA -0.216 57.982 58.200 -0.003 0.000 1.059 410 S CB 0.571 63.768 63.200 -0.004 0.000 0.901 410 S HN 0.271 nan 8.310 nan 0.000 0.491 411 S N 2.903 118.603 115.700 -0.001 0.000 2.527 411 S HA 0.005 4.475 4.470 -0.000 0.000 0.222 411 S C 1.309 175.910 174.600 0.001 0.000 0.985 411 S CA 0.593 58.793 58.200 0.000 0.000 0.921 411 S CB 0.019 63.219 63.200 -0.000 0.000 0.772 411 S HN 0.932 nan 8.310 nan 0.000 0.529 412 T N 0.912 115.466 114.554 0.001 0.000 3.293 412 T HA 0.209 4.559 4.350 -0.000 0.000 0.276 412 T C 0.433 175.134 174.700 0.003 0.000 1.003 412 T CA -0.451 61.649 62.100 0.001 0.000 0.916 412 T CB -0.410 68.458 68.868 -0.001 0.000 1.134 412 T HN 0.300 nan 8.240 nan 0.000 0.530 413 T N -0.997 113.560 114.554 0.004 0.000 2.900 413 T HA 0.634 4.984 4.350 -0.000 0.000 0.307 413 T C 1.509 176.214 174.700 0.009 0.000 1.065 413 T CA -0.153 61.951 62.100 0.007 0.000 1.105 413 T CB 1.306 70.177 68.868 0.005 0.000 0.979 413 T HN 0.281 nan 8.240 nan 0.000 0.544 414 A N 2.643 125.471 122.820 0.013 0.000 1.871 414 A HA 0.165 4.485 4.320 -0.000 0.000 0.211 414 A C 2.408 179.999 177.584 0.012 0.000 1.207 414 A CA 0.402 52.447 52.037 0.013 0.000 0.620 414 A CB -0.502 18.509 19.000 0.018 0.000 0.860 414 A HN 0.756 nan 8.150 nan 0.000 0.450 415 M N 0.361 119.968 119.600 0.013 0.000 2.175 415 M HA -0.074 4.406 4.480 -0.000 0.000 0.264 415 M C 2.526 178.832 176.300 0.010 0.000 1.063 415 M CA 1.879 57.184 55.300 0.008 0.000 1.119 415 M CB -1.484 31.121 32.600 0.008 0.000 1.377 415 M HN 0.541 nan 8.290 nan 0.000 0.415 416 K N 1.066 121.473 120.400 0.011 0.000 2.044 416 K HA -0.163 4.157 4.320 -0.000 0.000 0.210 416 K C 1.566 178.176 176.600 0.016 0.000 1.049 416 K CA 2.021 58.316 56.287 0.013 0.000 0.927 416 K CB -1.199 31.307 32.500 0.010 0.000 0.713 416 K HN 0.661 nan 8.250 nan 0.000 0.443 417 E N 0.888 121.098 120.200 0.016 0.000 2.451 417 E HA 0.101 4.451 4.350 -0.000 0.000 0.194 417 E C 0.117 176.732 176.600 0.025 0.000 1.027 417 E CA 0.061 56.473 56.400 0.020 0.000 0.914 417 E CB 0.399 30.109 29.700 0.016 0.000 1.054 417 E HN 0.635 nan 8.360 nan 0.000 0.461 418 S N 0.083 115.798 115.700 0.024 0.000 2.589 418 S HA 0.005 4.475 4.470 -0.000 0.000 0.265 418 S C 1.543 176.173 174.600 0.051 0.000 1.342 418 S CA 0.010 58.227 58.200 0.028 0.000 1.005 418 S CB 1.290 64.495 63.200 0.009 0.000 0.909 418 S HN 0.197 nan 8.310 nan 0.000 0.555 419 T N -1.870 112.726 114.554 0.070 0.000 2.942 419 T HA -0.055 4.295 4.350 -0.000 0.000 0.265 419 T C 1.502 176.324 174.700 0.203 0.000 1.062 419 T CA 1.016 63.191 62.100 0.126 0.000 1.139 419 T CB -0.661 68.295 68.868 0.148 0.000 0.883 419 T HN 0.808 nan 8.240 nan 0.000 0.468 420 E N 1.189 121.433 120.200 0.073 0.000 2.085 420 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 420 E C 2.034 178.699 176.600 0.108 0.000 0.994 420 E CA 1.742 58.104 56.400 -0.063 0.000 0.801 420 E CB -0.464 29.030 29.700 -0.342 0.000 0.743 420 E HN 0.515 nan 8.360 nan 0.000 0.453 421 T N -0.016 114.577 114.554 0.065 0.000 2.821 421 T HA -0.042 4.308 4.350 -0.000 0.000 0.267 421 T C 1.712 176.473 174.700 0.101 0.000 1.046 421 T CA 1.171 63.313 62.100 0.071 0.000 1.139 421 T CB -0.148 68.743 68.868 0.038 0.000 0.871 421 T HN 0.352 nan 8.240 nan 0.000 0.454 422 A N 0.833 123.720 122.820 0.112 0.000 2.021 422 A HA 0.063 4.383 4.320 -0.000 0.000 0.216 422 A C 1.941 179.577 177.584 0.087 0.000 1.163 422 A CA 0.689 52.778 52.037 0.086 0.000 0.676 422 A CB -0.099 18.942 19.000 0.068 0.000 0.818 422 A HN 0.516 nan 8.150 nan 0.000 0.453 423 Q N -2.014 117.884 119.800 0.163 0.000 2.189 423 Q HA 0.374 4.714 4.340 -0.000 0.000 0.223 423 Q C -0.936 174.942 176.000 -0.204 0.000 0.828 423 Q CA -0.201 55.604 55.803 0.004 0.000 0.967 423 Q CB 0.716 29.445 28.738 -0.016 0.000 1.139 423 Q HN 0.623 nan 8.270 nan 0.000 0.497 424 F N 0.000 119.955 119.950 0.008 0.000 2.286 424 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 424 F CA 0.000 58.006 58.000 0.010 0.000 1.383 424 F CB 0.000 39.041 39.000 0.068 0.000 1.145 424 F HN 0.000 nan 8.300 nan 0.000 0.574