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 3e5b_1_B 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 VHFEDQLASX XXXXXXXGKV 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 LAIT 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 0.000 176.251 176.300 -0.082 0.000 2.045 3 D CA 0.000 54.019 54.000 0.031 0.000 0.868 3 D CB 0.000 40.827 40.800 0.044 0.000 0.688 4 F N 0.985 120.963 119.950 0.047 0.000 2.456 4 F HA 0.157 4.693 4.527 0.015 0.000 0.298 4 F C 1.988 177.740 175.800 -0.079 0.000 1.104 4 F CA 0.719 58.661 58.000 -0.097 0.000 1.435 4 F CB -0.175 38.640 39.000 -0.308 0.000 1.078 4 F HN 0.148 nan 8.300 nan 0.000 0.546 5 Y N -1.273 119.173 120.300 0.243 0.000 2.439 5 Y HA -0.170 4.389 4.550 0.015 0.000 0.292 5 Y C 2.652 178.619 175.900 0.112 0.000 1.130 5 Y CA 1.161 59.378 58.100 0.195 0.000 1.254 5 Y CB -0.685 37.866 38.460 0.151 0.000 1.000 5 Y HN 0.041 nan 8.280 nan 0.000 0.554 6 S N -0.082 115.742 115.700 0.205 0.000 2.387 6 S HA -0.103 4.376 4.470 0.015 0.000 0.226 6 S C 1.705 176.350 174.600 0.074 0.000 1.026 6 S CA 0.976 59.240 58.200 0.106 0.000 0.972 6 S CB -0.325 62.905 63.200 0.051 0.000 0.814 6 S HN 0.495 nan 8.310 nan 0.000 0.477 7 L N 0.096 121.358 121.223 0.065 0.000 2.446 7 L HA 0.385 4.734 4.340 0.015 0.000 0.219 7 L C -0.235 176.689 176.870 0.090 0.000 1.116 7 L CA 0.317 55.191 54.840 0.056 0.000 0.844 7 L CB 0.080 42.159 42.059 0.034 0.000 0.970 7 L HN 0.244 nan 8.230 nan 0.000 0.457 8 I N -0.220 120.420 120.570 0.116 0.000 2.621 8 I HA 0.202 4.381 4.170 0.015 0.000 0.276 8 I C -1.793 174.401 176.117 0.128 0.000 1.118 8 I CA -1.311 60.065 61.300 0.126 0.000 1.159 8 I CB 1.210 39.307 38.000 0.163 0.000 1.357 8 I HN -0.196 nan 8.210 nan 0.000 0.513 9 P HA -0.130 nan 4.420 nan 0.000 0.220 9 P C 1.343 178.695 177.300 0.085 0.000 1.148 9 P CA 1.075 64.230 63.100 0.092 0.000 0.803 9 P CB 0.194 31.932 31.700 0.063 0.000 0.782 10 S N -1.767 113.976 115.700 0.072 0.000 2.548 10 S HA 0.294 4.773 4.470 0.015 0.000 0.215 10 S C 1.085 175.705 174.600 0.034 0.000 0.976 10 S CA -0.229 58.001 58.200 0.049 0.000 0.908 10 S CB -0.814 62.409 63.200 0.039 0.000 0.781 10 S HN 0.094 nan 8.310 nan 0.000 0.519 11 A N 4.145 126.993 122.820 0.047 0.000 2.520 11 A HA 0.482 4.811 4.320 0.015 0.000 0.245 11 A C -1.786 175.817 177.584 0.031 0.000 1.072 11 A CA -1.103 50.916 52.037 -0.029 0.000 0.761 11 A CB -0.324 18.661 19.000 -0.025 0.000 1.004 11 A HN 0.429 nan 8.150 nan 0.000 0.499 12 P HA 0.183 nan 4.420 nan 0.000 0.274 12 P C -0.596 176.719 177.300 0.024 0.000 1.246 12 P CA -0.362 62.731 63.100 -0.010 0.000 0.795 12 P CB 0.553 32.251 31.700 -0.004 0.000 1.006 13 K N 0.199 120.594 120.400 -0.009 0.000 2.382 13 K HA 0.309 4.639 4.320 0.015 0.000 0.275 13 K C 1.209 177.798 176.600 -0.019 0.000 1.009 13 K CA 0.735 56.964 56.287 -0.098 0.000 0.970 13 K CB -0.389 32.029 32.500 -0.135 0.000 0.934 13 K HN 0.828 nan 8.250 nan 0.000 0.479 14 G N 1.947 110.733 108.800 -0.023 0.000 2.155 14 G HA2 -0.336 3.633 3.960 0.015 0.000 0.257 14 G HA3 -0.336 3.633 3.960 0.015 0.000 0.257 14 G C 0.938 175.911 174.900 0.122 0.000 0.983 14 G CA 0.839 46.000 45.100 0.102 0.000 0.676 14 G HN 0.659 nan 8.290 nan 0.000 0.528 15 R N 0.017 120.490 120.500 -0.046 0.000 2.127 15 R HA 0.072 4.421 4.340 0.015 0.000 0.238 15 R C 1.451 177.262 176.300 -0.815 0.000 1.134 15 R CA 1.871 57.518 56.100 -0.755 0.000 0.975 15 R CB -0.496 29.092 30.300 -1.186 0.000 0.865 15 R HN 0.480 nan 8.270 nan 0.000 0.447 16 F N 0.695 120.643 119.950 -0.004 0.000 2.684 16 F HA 0.316 4.852 4.527 0.015 0.000 0.298 16 F C -0.283 175.555 175.800 0.064 0.000 1.120 16 F CA -1.266 56.699 58.000 -0.059 0.000 1.332 16 F CB -0.103 38.756 39.000 -0.235 0.000 0.986 16 F HN -0.191 nan 8.300 nan 0.000 0.524 17 D N 0.759 121.299 120.400 0.234 0.000 2.531 17 D HA 0.270 4.919 4.640 0.015 0.000 0.239 17 D C 1.500 177.901 176.300 0.168 0.000 1.144 17 D CA 1.543 55.660 54.000 0.194 0.000 0.869 17 D CB 0.774 41.679 40.800 0.176 0.000 1.160 17 D HN 0.508 nan 8.370 nan 0.000 0.484 18 G N 2.384 111.259 108.800 0.124 0.000 2.212 18 G HA2 -0.268 3.701 3.960 0.015 0.000 0.266 18 G HA3 -0.268 3.701 3.960 0.015 0.000 0.266 18 G C 0.426 175.351 174.900 0.042 0.000 0.978 18 G CA -0.239 44.916 45.100 0.091 0.000 0.632 18 G HN 0.489 nan 8.290 nan 0.000 0.537 19 I N 1.931 122.536 120.570 0.057 0.000 2.416 19 I HA 0.354 4.533 4.170 0.015 0.000 0.288 19 I C 0.731 176.784 176.117 -0.106 0.000 1.051 19 I CA -0.453 60.839 61.300 -0.012 0.000 1.375 19 I CB 0.704 38.748 38.000 0.075 0.000 1.407 19 I HN 0.257 nan 8.210 nan 0.000 0.516 20 E N 6.224 126.306 120.200 -0.196 0.000 2.227 20 E HA 0.625 4.984 4.350 0.015 0.000 0.268 20 E C -0.524 175.985 176.600 -0.152 0.000 0.990 20 E CA -0.824 55.462 56.400 -0.189 0.000 0.856 20 E CB 1.806 31.362 29.700 -0.240 0.000 1.159 20 E HN 0.405 nan 8.360 nan 0.000 0.401 21 R N 0.092 120.495 120.500 -0.162 0.000 2.673 21 R HA 0.397 4.746 4.340 0.015 0.000 0.281 21 R C -0.103 176.121 176.300 -0.126 0.000 0.991 21 R CA -0.386 55.565 56.100 -0.249 0.000 0.896 21 R CB 1.622 31.480 30.300 -0.736 0.000 1.201 21 R HN 0.608 nan 8.270 nan 0.000 0.457 22 A N 1.798 124.585 122.820 -0.054 0.000 2.067 22 A HA -0.025 4.304 4.320 0.015 0.000 0.217 22 A C 0.594 178.194 177.584 0.026 0.000 1.156 22 A CA 0.870 52.915 52.037 0.014 0.000 0.683 22 A CB -0.391 18.626 19.000 0.028 0.000 0.808 22 A HN 0.734 nan 8.150 nan 0.000 0.455 23 H N -0.911 118.183 119.070 0.041 0.000 2.615 23 H HA 0.580 5.145 4.556 0.015 0.000 0.346 23 H C -0.259 175.173 175.328 0.174 0.000 1.200 23 H CA 0.110 56.203 56.048 0.075 0.000 1.264 23 H CB 0.555 30.355 29.762 0.062 0.000 1.699 23 H HN 0.118 nan 8.280 nan 0.000 0.567 24 T N -3.120 111.603 114.554 0.282 0.000 2.944 24 T HA 0.486 4.845 4.350 0.015 0.000 0.284 24 T C 1.432 176.262 174.700 0.217 0.000 1.010 24 T CA -0.283 61.946 62.100 0.216 0.000 1.025 24 T CB 1.357 70.275 68.868 0.085 0.000 1.079 24 T HN 0.754 nan 8.240 nan 0.000 0.516 25 A N 0.543 123.225 122.820 -0.230 0.000 1.978 25 A HA -0.078 4.251 4.320 0.015 0.000 0.220 25 A C 2.288 179.765 177.584 -0.179 0.000 1.170 25 A CA 1.369 53.057 52.037 -0.582 0.000 0.636 25 A CB -0.921 17.578 19.000 -0.834 0.000 0.810 25 A HN 0.878 nan 8.150 nan 0.000 0.448 26 E N 0.340 120.486 120.200 -0.089 0.000 2.106 26 E HA -0.155 4.204 4.350 0.015 0.000 0.192 26 E C 1.499 178.102 176.600 0.006 0.000 0.984 26 E CA 1.104 57.482 56.400 -0.036 0.000 0.806 26 E CB -0.377 29.308 29.700 -0.024 0.000 0.750 26 E HN 0.575 nan 8.360 nan 0.000 0.458 27 D N 0.217 120.648 120.400 0.052 0.000 2.123 27 D HA -0.136 4.513 4.640 0.015 0.000 0.196 27 D C 2.099 178.421 176.300 0.036 0.000 0.992 27 D CA 0.901 54.936 54.000 0.058 0.000 0.833 27 D CB -0.073 40.797 40.800 0.117 0.000 0.954 27 D HN 0.038 nan 8.370 nan 0.000 0.455 28 V N 1.025 120.981 119.914 0.071 0.000 2.295 28 V HA -0.260 3.869 4.120 0.015 0.000 0.246 28 V C 2.413 178.523 176.094 0.027 0.000 1.049 28 V CA 1.661 63.991 62.300 0.051 0.000 1.024 28 V CB -0.395 31.497 31.823 0.115 0.000 0.648 28 V HN 0.116 nan 8.190 nan 0.000 0.447 29 K N -0.381 120.022 120.400 0.006 0.000 2.074 29 K HA -0.180 4.150 4.320 0.015 0.000 0.209 29 K C 2.406 179.010 176.600 0.007 0.000 1.048 29 K CA 1.568 57.855 56.287 0.000 0.000 0.926 29 K CB -0.232 32.257 32.500 -0.018 0.000 0.713 29 K HN 0.331 nan 8.250 nan 0.000 0.444 30 R N 0.087 120.591 120.500 0.006 0.000 2.115 30 R HA -0.010 4.339 4.340 0.015 0.000 0.226 30 R C 1.718 178.024 176.300 0.010 0.000 1.100 30 R CA 0.963 57.065 56.100 0.005 0.000 0.980 30 R CB -0.008 30.292 30.300 -0.001 0.000 0.875 30 R HN 0.184 nan 8.270 nan 0.000 0.445 31 L N 0.367 121.600 121.223 0.016 0.000 2.607 31 L HA 0.135 4.485 4.340 0.015 0.000 0.228 31 L C 1.889 178.799 176.870 0.066 0.000 1.123 31 L CA 0.084 54.942 54.840 0.030 0.000 0.890 31 L CB 0.127 42.193 42.059 0.011 0.000 1.103 31 L HN 0.098 nan 8.230 nan 0.000 0.468 32 R N 0.131 120.664 120.500 0.055 0.000 2.334 32 R HA 0.386 4.735 4.340 0.015 0.000 0.216 32 R C 0.762 177.096 176.300 0.057 0.000 0.905 32 R CA 0.461 56.600 56.100 0.065 0.000 1.064 32 R CB 0.125 30.461 30.300 0.059 0.000 1.046 32 R HN 0.052 nan 8.270 nan 0.000 0.508 33 G N 0.664 109.490 108.800 0.044 0.000 2.829 33 G HA2 -0.313 3.656 3.960 0.015 0.000 0.628 33 G HA3 -0.313 3.656 3.960 0.015 0.000 0.628 33 G C 0.205 175.120 174.900 0.026 0.000 1.412 33 G CA -0.125 44.995 45.100 0.035 0.000 0.864 33 G HN 0.389 nan 8.290 nan 0.000 0.544 34 S N -1.767 113.944 115.700 0.019 0.000 2.575 34 S HA 0.525 5.004 4.470 0.015 0.000 0.215 34 S C 0.697 175.303 174.600 0.009 0.000 0.966 34 S CA 0.899 59.106 58.200 0.012 0.000 0.911 34 S CB 0.527 63.732 63.200 0.008 0.000 0.780 34 S HN 1.445 nan 8.310 nan 0.000 0.514 35 V N 1.167 121.088 119.914 0.011 0.000 2.864 35 V HA 0.465 4.594 4.120 0.015 0.000 0.314 35 V C -0.760 175.334 176.094 0.001 0.000 1.073 35 V CA -0.931 61.370 62.300 0.003 0.000 0.956 35 V CB 2.085 33.907 31.823 -0.001 0.000 1.023 35 V HN 0.404 nan 8.190 nan 0.000 0.435 36 E N 3.499 123.691 120.200 -0.013 0.000 2.035 36 E HA 0.462 4.821 4.350 0.015 0.000 0.271 36 E C -1.058 175.500 176.600 -0.070 0.000 0.953 36 E CA -0.264 56.122 56.400 -0.023 0.000 0.777 36 E CB 0.671 30.361 29.700 -0.018 0.000 1.104 36 E HN 0.521 nan 8.360 nan 0.000 0.408 37 I N 4.836 125.343 120.570 -0.104 0.000 2.315 37 I HA 0.227 4.407 4.170 0.015 0.000 0.291 37 I C 0.341 176.156 176.117 -0.503 0.000 1.006 37 I CA -0.714 60.430 61.300 -0.261 0.000 1.265 37 I CB 0.979 38.843 38.000 -0.227 0.000 1.387 37 I HN 0.202 nan 8.210 nan 0.000 0.475 38 K N 5.609 125.715 120.400 -0.491 0.000 2.118 38 K HA 0.378 4.707 4.320 0.015 0.000 0.267 38 K C -1.218 174.975 176.600 -0.679 0.000 0.991 38 K CA -0.517 55.513 56.287 -0.429 0.000 0.916 38 K CB 1.443 33.827 32.500 -0.194 0.000 1.041 38 K HN 0.384 nan 8.250 nan 0.000 0.455 39 Y N 0.570 120.863 120.300 -0.010 0.000 2.584 39 Y HA 0.126 4.685 4.550 0.015 0.000 0.358 39 Y C 1.256 177.143 175.900 -0.022 0.000 1.028 39 Y CA -0.399 57.694 58.100 -0.013 0.000 1.148 39 Y CB 0.934 39.391 38.460 -0.006 0.000 1.126 39 Y HN 0.537 nan 8.280 nan 0.000 0.658 40 S N 0.666 116.389 115.700 0.038 0.000 2.359 40 S HA -0.212 4.267 4.470 0.015 0.000 0.222 40 S C 2.068 176.653 174.600 -0.024 0.000 1.038 40 S CA 1.595 59.787 58.200 -0.014 0.000 1.051 40 S CB -0.205 62.956 63.200 -0.065 0.000 0.944 40 S HN 0.663 nan 8.310 nan 0.000 0.433 41 L N 0.937 122.142 121.223 -0.030 0.000 2.079 41 L HA -0.186 4.164 4.340 0.015 0.000 0.210 41 L C 2.765 179.649 176.870 0.024 0.000 1.081 41 L CA 1.251 56.063 54.840 -0.046 0.000 0.752 41 L CB -0.726 41.327 42.059 -0.010 0.000 0.896 41 L HN 0.361 nan 8.230 nan 0.000 0.433 42 A N -0.218 122.640 122.820 0.063 0.000 1.898 42 A HA -0.183 4.146 4.320 0.015 0.000 0.216 42 A C 2.137 179.755 177.584 0.057 0.000 1.181 42 A CA 1.344 53.419 52.037 0.063 0.000 0.620 42 A CB -0.315 18.723 19.000 0.062 0.000 0.819 42 A HN 0.427 nan 8.150 nan 0.000 0.442 43 E N -0.413 119.824 120.200 0.062 0.000 2.031 43 E HA -0.192 4.167 4.350 0.015 0.000 0.193 43 E C 2.124 178.746 176.600 0.036 0.000 0.994 43 E CA 1.632 58.061 56.400 0.048 0.000 0.800 43 E CB -0.312 29.415 29.700 0.044 0.000 0.752 43 E HN 0.651 nan 8.360 nan 0.000 0.447 44 M N 0.292 119.903 119.600 0.019 0.000 2.117 44 M HA -0.091 4.398 4.480 0.015 0.000 0.262 44 M C 2.477 178.813 176.300 0.060 0.000 1.065 44 M CA 1.608 56.920 55.300 0.021 0.000 1.114 44 M CB -0.488 32.093 32.600 -0.032 0.000 1.361 44 M HN 0.206 nan 8.290 nan 0.000 0.408 45 G N 0.174 109.013 108.800 0.065 0.000 2.421 45 G HA2 -0.143 3.826 3.960 0.015 0.000 0.216 45 G HA3 -0.143 3.826 3.960 0.015 0.000 0.216 45 G C 1.665 176.617 174.900 0.087 0.000 1.171 45 G CA 1.039 46.192 45.100 0.089 0.000 0.775 45 G HN 0.533 nan 8.290 nan 0.000 0.543 46 A N 1.172 124.034 122.820 0.070 0.000 1.902 46 A HA -0.099 4.230 4.320 0.015 0.000 0.217 46 A C 2.296 179.949 177.584 0.114 0.000 1.181 46 A CA 1.961 54.043 52.037 0.074 0.000 0.623 46 A CB -0.444 18.577 19.000 0.036 0.000 0.818 46 A HN 0.353 nan 8.150 nan 0.000 0.443 47 N N -0.642 118.113 118.700 0.092 0.000 2.216 47 N HA -0.122 4.627 4.740 0.015 0.000 0.183 47 N C 1.838 177.454 175.510 0.176 0.000 1.017 47 N CA 1.393 54.518 53.050 0.125 0.000 0.861 47 N CB -0.440 38.091 38.487 0.073 0.000 0.986 47 N HN 0.644 nan 8.380 nan 0.000 0.428 48 R N 0.539 121.122 120.500 0.137 0.000 2.066 48 R HA -0.050 4.299 4.340 0.015 0.000 0.232 48 R C 2.089 178.479 176.300 0.150 0.000 1.131 48 R CA 0.868 57.046 56.100 0.131 0.000 0.955 48 R CB -0.435 29.934 30.300 0.114 0.000 0.851 48 R HN 0.076 nan 8.270 nan 0.000 0.432 49 L N 0.547 121.865 121.223 0.158 0.000 2.012 49 L HA -0.224 4.125 4.340 0.015 0.000 0.210 49 L C 2.048 179.043 176.870 0.208 0.000 1.073 49 L CA 1.958 56.891 54.840 0.156 0.000 0.748 49 L CB -0.906 41.223 42.059 0.116 0.000 0.891 49 L HN 0.406 nan 8.230 nan 0.000 0.431 50 W N 0.876 122.220 121.300 0.073 0.000 2.338 50 W HA -0.330 4.339 4.660 0.015 0.000 0.304 50 W C 2.529 179.176 176.519 0.213 0.000 1.212 50 W CA 2.306 59.733 57.345 0.138 0.000 1.264 50 W CB -0.138 29.366 29.460 0.073 0.000 1.142 50 W HN 0.341 nan 8.180 nan 0.000 0.512 51 K N 0.414 120.959 120.400 0.241 0.000 1.991 51 K HA -0.234 4.096 4.320 0.015 0.000 0.212 51 K C 2.303 178.938 176.600 0.058 0.000 1.049 51 K CA 2.096 58.453 56.287 0.116 0.000 0.932 51 K CB -0.798 31.775 32.500 0.122 0.000 0.717 51 K HN 0.178 nan 8.250 nan 0.000 0.441 52 L N 1.437 122.700 121.223 0.066 0.000 2.042 52 L HA -0.195 4.154 4.340 0.015 0.000 0.210 52 L C 2.473 179.340 176.870 -0.004 0.000 1.076 52 L CA 1.516 56.378 54.840 0.036 0.000 0.749 52 L CB -0.590 41.508 42.059 0.065 0.000 0.893 52 L HN 0.430 nan 8.230 nan 0.000 0.432 53 I N -4.372 116.174 120.570 -0.041 0.000 2.830 53 I HA -0.174 4.006 4.170 0.015 0.000 0.263 53 I C 2.097 178.029 176.117 -0.309 0.000 1.230 53 I CA 1.203 62.423 61.300 -0.134 0.000 1.480 53 I CB -0.571 37.338 38.000 -0.152 0.000 1.095 53 I HN 0.283 nan 8.210 nan 0.000 0.455 54 H N 1.238 120.180 119.070 -0.214 0.000 2.562 54 H HA 0.199 4.764 4.556 0.015 0.000 0.267 54 H C 1.189 176.438 175.328 -0.131 0.000 0.959 54 H CA 0.868 56.778 56.048 -0.229 0.000 1.204 54 H CB 0.685 30.232 29.762 -0.358 0.000 1.430 54 H HN 0.595 nan 8.280 nan 0.000 0.545 55 E N 0.365 120.564 120.200 -0.003 0.000 2.332 55 E HA 0.032 4.391 4.350 0.015 0.000 0.202 55 E C 0.271 176.848 176.600 -0.038 0.000 0.877 55 E CA -0.095 56.297 56.400 -0.013 0.000 0.979 55 E CB 0.936 30.632 29.700 -0.006 0.000 0.969 55 E HN 0.133 nan 8.360 nan 0.000 0.495 56 E N 1.242 121.410 120.200 -0.055 0.000 2.392 56 E HA -0.019 4.340 4.350 0.015 0.000 0.256 56 E C 0.475 177.021 176.600 -0.091 0.000 1.145 56 E CA 0.107 56.448 56.400 -0.099 0.000 0.929 56 E CB 0.608 30.228 29.700 -0.134 0.000 0.998 56 E HN -0.018 nan 8.360 nan 0.000 0.442 57 D N 0.826 121.143 120.400 -0.138 0.000 2.097 57 D HA -0.077 4.572 4.640 0.015 0.000 0.195 57 D C 0.353 176.728 176.300 0.126 0.000 0.989 57 D CA 1.412 55.398 54.000 -0.024 0.000 0.827 57 D CB -0.048 40.742 40.800 -0.016 0.000 0.966 57 D HN 0.343 nan 8.370 nan 0.000 0.456 58 F N -2.040 117.896 119.950 -0.023 0.000 2.654 58 F HA 0.514 5.050 4.527 0.015 0.000 0.308 58 F C -1.106 174.688 175.800 -0.010 0.000 1.108 58 F CA -1.452 56.539 58.000 -0.014 0.000 0.957 58 F CB 1.233 40.215 39.000 -0.028 0.000 1.309 58 F HN -0.423 nan 8.300 nan 0.000 0.446 59 V N 3.240 123.231 119.914 0.128 0.000 2.370 59 V HA 0.382 4.511 4.120 0.015 0.000 0.279 59 V C -0.744 175.375 176.094 0.041 0.000 1.029 59 V CA -0.611 61.728 62.300 0.065 0.000 0.870 59 V CB 1.072 33.013 31.823 0.196 0.000 0.984 59 V HN 0.831 nan 8.190 nan 0.000 0.451 60 N N 3.848 122.567 118.700 0.031 0.000 2.370 60 N HA 0.862 5.612 4.740 0.015 0.000 0.303 60 N C -0.766 174.705 175.510 -0.066 0.000 1.103 60 N CA -0.607 52.428 53.050 -0.026 0.000 0.848 60 N CB 2.521 41.093 38.487 0.141 0.000 1.235 60 N HN 0.749 nan 8.380 nan 0.000 0.496 61 A N 0.751 123.507 122.820 -0.106 0.000 2.594 61 A HA 0.732 5.061 4.320 0.015 0.000 0.291 61 A C -1.440 176.186 177.584 0.070 0.000 1.105 61 A CA -0.785 51.260 52.037 0.013 0.000 0.694 61 A CB 1.113 20.157 19.000 0.074 0.000 1.291 61 A HN 0.575 nan 8.150 nan 0.000 0.410 62 L N 0.675 121.982 121.223 0.140 0.000 2.341 62 L HA 0.677 5.027 4.340 0.015 0.000 0.267 62 L C 0.832 177.870 176.870 0.280 0.000 1.009 62 L CA -1.013 53.929 54.840 0.169 0.000 0.819 62 L CB 2.127 44.257 42.059 0.119 0.000 1.323 62 L HN 0.905 nan 8.230 nan 0.000 0.425 63 G N 1.150 110.160 108.800 0.349 0.000 2.354 63 G HA2 0.467 4.436 3.960 0.015 0.000 0.266 63 G HA3 0.467 4.436 3.960 0.015 0.000 0.266 63 G C -0.163 174.886 174.900 0.250 0.000 1.242 63 G CA -0.140 45.203 45.100 0.405 0.000 0.923 63 G HN 0.703 nan 8.290 nan 0.000 0.476 64 A N 2.811 125.743 122.820 0.186 0.000 2.309 64 A HA 0.580 4.909 4.320 0.015 0.000 0.298 64 A C 0.954 178.615 177.584 0.129 0.000 1.165 64 A CA -0.662 51.461 52.037 0.143 0.000 0.821 64 A CB 1.003 20.073 19.000 0.116 0.000 1.102 64 A HN 0.717 nan 8.150 nan 0.000 0.500 65 L N 1.532 122.834 121.223 0.132 0.000 2.513 65 L HA 0.143 4.493 4.340 0.015 0.000 0.222 65 L C 0.870 177.790 176.870 0.083 0.000 1.096 65 L CA 0.965 55.879 54.840 0.123 0.000 0.857 65 L CB 0.183 42.333 42.059 0.151 0.000 1.026 65 L HN 0.918 nan 8.230 nan 0.000 0.469 66 S N -3.252 112.494 115.700 0.076 0.000 2.615 66 S HA 0.405 4.884 4.470 0.015 0.000 0.269 66 S C 0.612 175.245 174.600 0.054 0.000 1.161 66 S CA -0.186 58.047 58.200 0.055 0.000 0.817 66 S CB 1.042 64.272 63.200 0.050 0.000 1.131 66 S HN 0.013 nan 8.310 nan 0.000 0.467 67 G N 1.448 110.271 108.800 0.039 0.000 2.421 67 G HA2 -0.163 3.806 3.960 0.015 0.000 0.216 67 G HA3 -0.163 3.806 3.960 0.015 0.000 0.216 67 G C 1.082 176.001 174.900 0.032 0.000 1.171 67 G CA 0.960 46.080 45.100 0.032 0.000 0.775 67 G HN 0.675 nan 8.290 nan 0.000 0.543 68 N N 0.561 119.279 118.700 0.029 0.000 2.036 68 N HA -0.131 4.618 4.740 0.015 0.000 0.195 68 N C 2.319 177.869 175.510 0.066 0.000 1.037 68 N CA 1.334 54.406 53.050 0.036 0.000 0.855 68 N CB -0.533 37.977 38.487 0.039 0.000 1.033 68 N HN 0.442 nan 8.380 nan 0.000 0.423 69 Q N -0.130 119.715 119.800 0.075 0.000 2.077 69 Q HA -0.125 4.224 4.340 0.015 0.000 0.206 69 Q C 1.997 178.058 176.000 0.102 0.000 0.989 69 Q CA 1.757 57.616 55.803 0.093 0.000 0.853 69 Q CB -0.217 28.580 28.738 0.098 0.000 0.907 69 Q HN 0.463 nan 8.270 nan 0.000 0.418 70 A N 0.796 123.673 122.820 0.095 0.000 1.933 70 A HA -0.217 4.113 4.320 0.015 0.000 0.218 70 A C 1.987 179.646 177.584 0.124 0.000 1.175 70 A CA 1.577 53.677 52.037 0.106 0.000 0.628 70 A CB -0.573 18.482 19.000 0.093 0.000 0.814 70 A HN 0.493 nan 8.150 nan 0.000 0.444 71 M N -1.048 118.619 119.600 0.112 0.000 2.132 71 M HA -0.190 4.299 4.480 0.015 0.000 0.263 71 M C 1.995 178.425 176.300 0.218 0.000 1.065 71 M CA 1.700 57.094 55.300 0.157 0.000 1.122 71 M CB -0.197 32.425 32.600 0.035 0.000 1.365 71 M HN 0.323 nan 8.290 nan 0.000 0.411 72 Q N 0.325 120.220 119.800 0.157 0.000 2.119 72 Q HA -0.127 4.222 4.340 0.015 0.000 0.201 72 Q C 1.993 178.078 176.000 0.141 0.000 0.972 72 Q CA 1.825 57.726 55.803 0.163 0.000 0.847 72 Q CB -0.661 28.174 28.738 0.161 0.000 0.903 72 Q HN 0.657 nan 8.270 nan 0.000 0.433 73 M N -0.222 119.453 119.600 0.125 0.000 2.073 73 M HA -0.180 4.309 4.480 0.015 0.000 0.258 73 M C 2.255 178.603 176.300 0.079 0.000 1.070 73 M CA 1.388 56.748 55.300 0.099 0.000 1.103 73 M CB -0.491 32.172 32.600 0.105 0.000 1.321 73 M HN -0.022 nan 8.290 nan 0.000 0.405 74 V N -0.059 119.916 119.914 0.101 0.000 2.358 74 V HA -0.244 3.885 4.120 0.015 0.000 0.246 74 V C 2.405 178.452 176.094 -0.078 0.000 1.047 74 V CA 1.868 64.183 62.300 0.025 0.000 1.035 74 V CB -0.848 31.027 31.823 0.086 0.000 0.658 74 V HN 0.464 nan 8.190 nan 0.000 0.452 75 R N 0.570 121.097 120.500 0.045 0.000 2.081 75 R HA -0.145 4.204 4.340 0.015 0.000 0.235 75 R C 2.114 178.416 176.300 0.003 0.000 1.131 75 R CA 1.662 57.773 56.100 0.018 0.000 0.960 75 R CB -0.409 30.031 30.300 0.234 0.000 0.856 75 R HN 0.480 nan 8.270 nan 0.000 0.436 76 A N -0.493 122.353 122.820 0.044 0.000 2.216 76 A HA 0.099 4.428 4.320 0.015 0.000 0.214 76 A C 1.419 179.000 177.584 -0.006 0.000 1.160 76 A CA 1.155 53.213 52.037 0.034 0.000 0.725 76 A CB -0.307 18.726 19.000 0.054 0.000 0.784 76 A HN 0.659 nan 8.150 nan 0.000 0.472 77 G N -1.936 106.841 108.800 -0.038 0.000 2.179 77 G HA2 -0.175 3.794 3.960 0.015 0.000 0.220 77 G HA3 -0.175 3.794 3.960 0.015 0.000 0.220 77 G C 0.107 174.980 174.900 -0.045 0.000 0.990 77 G CA 0.017 45.081 45.100 -0.060 0.000 0.646 77 G HN 0.388 nan 8.290 nan 0.000 0.517 78 L N 0.349 121.561 121.223 -0.017 0.000 2.461 78 L HA 0.304 4.653 4.340 0.015 0.000 0.272 78 L C 1.549 178.422 176.870 0.005 0.000 1.197 78 L CA -0.241 54.599 54.840 0.001 0.000 0.836 78 L CB 0.559 42.636 42.059 0.032 0.000 1.105 78 L HN -0.075 nan 8.230 nan 0.000 0.477 79 K N 1.680 122.091 120.400 0.019 0.000 2.367 79 K HA 0.364 4.693 4.320 0.015 0.000 0.194 79 K C 0.034 176.691 176.600 0.095 0.000 1.027 79 K CA 0.203 56.510 56.287 0.033 0.000 1.075 79 K CB 0.824 33.333 32.500 0.015 0.000 0.845 79 K HN 0.651 nan 8.250 nan 0.000 0.529 80 A N 0.611 123.512 122.820 0.135 0.000 2.593 80 A HA 0.769 5.098 4.320 0.015 0.000 0.290 80 A C -1.351 176.360 177.584 0.212 0.000 1.126 80 A CA -0.685 51.479 52.037 0.212 0.000 0.695 80 A CB 1.243 20.468 19.000 0.376 0.000 1.290 80 A HN 0.061 nan 8.150 nan 0.000 0.414 81 I N 0.475 121.185 120.570 0.233 0.000 2.545 81 I HA 0.376 4.555 4.170 0.015 0.000 0.292 81 I C -1.321 174.960 176.117 0.272 0.000 1.040 81 I CA -0.528 60.900 61.300 0.214 0.000 1.068 81 I CB 2.067 40.156 38.000 0.148 0.000 1.251 81 I HN 0.719 nan 8.210 nan 0.000 0.424 82 Y N 7.141 127.531 120.300 0.151 0.000 2.342 82 Y HA 0.649 5.208 4.550 0.015 0.000 0.334 82 Y C -1.221 174.732 175.900 0.089 0.000 1.067 82 Y CA -0.983 57.182 58.100 0.109 0.000 1.128 82 Y CB 1.510 40.019 38.460 0.081 0.000 1.200 82 Y HN 0.419 nan 8.280 nan 0.000 0.464 83 L N 6.506 127.293 121.223 -0.727 0.000 2.316 83 L HA 0.532 4.881 4.340 0.015 0.000 0.280 83 L C -0.968 175.492 176.870 -0.684 0.000 1.006 83 L CA -0.408 54.145 54.840 -0.478 0.000 0.836 83 L CB 1.014 42.944 42.059 -0.215 0.000 1.221 83 L HN 0.598 nan 8.230 nan 0.000 0.418 84 S N 3.002 118.535 115.700 -0.278 0.000 2.480 84 S HA 0.595 5.074 4.470 0.015 0.000 0.286 84 S C 1.250 175.962 174.600 0.187 0.000 1.180 84 S CA 0.024 58.262 58.200 0.063 0.000 1.075 84 S CB 1.248 64.691 63.200 0.404 0.000 0.996 84 S HN 0.981 nan 8.310 nan 0.000 0.487 85 G N 3.568 112.538 108.800 0.282 0.000 2.418 85 G HA2 -0.184 3.785 3.960 0.015 0.000 0.217 85 G HA3 -0.184 3.785 3.960 0.015 0.000 0.217 85 G C 1.074 176.213 174.900 0.399 0.000 1.158 85 G CA 0.488 45.803 45.100 0.357 0.000 0.771 85 G HN 0.876 nan 8.290 nan 0.000 0.545 86 W N 1.416 122.851 121.300 0.224 0.000 2.318 86 W HA -0.197 4.472 4.660 0.015 0.000 0.313 86 W C 2.982 179.551 176.519 0.083 0.000 1.221 86 W CA 1.969 59.404 57.345 0.150 0.000 1.266 86 W CB 0.076 29.603 29.460 0.113 0.000 1.150 86 W HN 0.280 nan 8.180 nan 0.000 0.496 87 Q N -0.675 119.447 119.800 0.536 0.000 2.079 87 Q HA -0.198 4.151 4.340 0.015 0.000 0.200 87 Q C 2.111 178.205 176.000 0.156 0.000 0.974 87 Q CA 1.857 57.897 55.803 0.395 0.000 0.840 87 Q CB -0.784 28.166 28.738 0.354 0.000 0.898 87 Q HN 0.228 nan 8.270 nan 0.000 0.430 88 V N 1.538 121.482 119.914 0.050 0.000 2.282 88 V HA -0.344 3.785 4.120 0.015 0.000 0.249 88 V C 2.384 178.323 176.094 -0.257 0.000 1.057 88 V CA 2.090 64.275 62.300 -0.191 0.000 1.032 88 V CB -1.071 30.498 31.823 -0.423 0.000 0.645 88 V HN 0.427 nan 8.190 nan 0.000 0.447 89 A N -0.310 122.448 122.820 -0.104 0.000 1.902 89 A HA -0.120 4.209 4.320 0.015 0.000 0.217 89 A C 2.414 179.992 177.584 -0.010 0.000 1.181 89 A CA 2.219 54.342 52.037 0.143 0.000 0.623 89 A CB -0.792 18.350 19.000 0.236 0.000 0.818 89 A HN 0.603 nan 8.150 nan 0.000 0.443 90 A N -1.397 121.344 122.820 -0.132 0.000 1.873 90 A HA -0.043 4.286 4.320 0.015 0.000 0.215 90 A C 1.670 179.270 177.584 0.027 0.000 1.186 90 A CA 2.238 54.201 52.037 -0.124 0.000 0.616 90 A CB -0.211 18.749 19.000 -0.067 0.000 0.823 90 A HN 0.470 nan 8.150 nan 0.000 0.442 91 D N -4.257 116.177 120.400 0.056 0.000 2.557 91 D HA 0.355 5.005 4.640 0.015 0.000 0.317 91 D C -0.143 176.172 176.300 0.024 0.000 1.403 91 D CA 0.668 54.707 54.000 0.065 0.000 0.886 91 D CB 0.533 41.423 40.800 0.150 0.000 1.363 91 D HN 0.312 nan 8.370 nan 0.000 0.458 92 A N 0.906 123.716 122.820 -0.017 0.000 3.339 92 A HA 0.415 4.744 4.320 0.015 0.000 0.219 92 A C -0.477 177.042 177.584 -0.109 0.000 0.974 92 A CA -0.719 51.294 52.037 -0.040 0.000 1.050 92 A CB -0.681 18.314 19.000 -0.007 0.000 1.271 92 A HN 0.226 nan 8.150 nan 0.000 0.565 93 N N -1.492 117.140 118.700 -0.112 0.000 2.531 93 N HA 0.512 5.261 4.740 0.015 0.000 0.290 93 N C 0.619 176.104 175.510 -0.042 0.000 1.257 93 N CA 0.006 52.977 53.050 -0.133 0.000 0.863 93 N CB 0.690 39.094 38.487 -0.139 0.000 1.320 93 N HN -0.038 nan 8.380 nan 0.000 0.538 94 T N -4.671 109.879 114.554 -0.007 0.000 3.129 94 T HA 0.228 4.587 4.350 0.015 0.000 0.251 94 T C 1.154 175.883 174.700 0.047 0.000 1.117 94 T CA 0.197 62.304 62.100 0.011 0.000 1.034 94 T CB -0.393 68.474 68.868 -0.002 0.000 0.968 94 T HN 0.640 nan 8.240 nan 0.000 0.526 95 A N 0.910 123.787 122.820 0.095 0.000 2.308 95 A HA 0.562 4.891 4.320 0.015 0.000 0.217 95 A C 1.317 178.909 177.584 0.014 0.000 1.216 95 A CA 0.060 52.158 52.037 0.102 0.000 0.864 95 A CB -0.399 18.756 19.000 0.258 0.000 0.902 95 A HN 0.389 nan 8.150 nan 0.000 0.499 96 S N -1.352 114.338 115.700 -0.016 0.000 3.559 96 S HA -0.108 4.372 4.470 0.015 0.000 0.369 96 S C 0.210 174.744 174.600 -0.111 0.000 0.987 96 S CA 0.645 58.815 58.200 -0.051 0.000 1.187 96 S CB -1.810 61.371 63.200 -0.032 0.000 0.914 96 S HN 1.737 nan 8.310 nan 0.000 0.480 97 A N 0.389 123.084 122.820 -0.208 0.000 2.515 97 A HA 0.851 5.180 4.320 0.015 0.000 0.296 97 A C -0.337 176.972 177.584 -0.459 0.000 1.094 97 A CA -0.709 51.095 52.037 -0.389 0.000 0.718 97 A CB 1.242 19.866 19.000 -0.628 0.000 1.307 97 A HN 0.496 nan 8.150 nan 0.000 0.408 98 M N 2.043 121.418 119.600 -0.375 0.000 2.105 98 M HA 0.532 5.021 4.480 0.015 0.000 0.350 98 M C -1.923 174.202 176.300 -0.292 0.000 1.308 98 M CA 0.146 55.294 55.300 -0.253 0.000 1.108 98 M CB -0.031 32.505 32.600 -0.107 0.000 1.622 98 M HN 0.618 nan 8.290 nan 0.000 0.468 99 Y N 6.044 126.299 120.300 -0.075 0.000 2.485 99 Y HA 0.638 5.198 4.550 0.016 0.000 0.345 99 Y C -2.142 173.616 175.900 -0.236 0.000 0.998 99 Y CA -2.646 55.399 58.100 -0.091 0.000 1.059 99 Y CB 0.967 39.428 38.460 0.002 0.000 1.234 99 Y HN 0.569 nan 8.280 nan 0.000 0.461 100 P HA 0.020 nan 4.420 nan 0.000 0.274 100 P C -0.552 176.613 177.300 -0.225 0.000 1.260 100 P CA -0.186 62.795 63.100 -0.198 0.000 0.793 100 P CB 0.967 32.621 31.700 -0.077 0.000 1.048 101 D N -0.153 120.088 120.400 -0.265 0.000 2.631 101 D HA 0.072 4.721 4.640 0.015 0.000 0.227 101 D C 0.015 176.266 176.300 -0.081 0.000 1.146 101 D CA 0.140 54.043 54.000 -0.163 0.000 1.009 101 D CB -0.528 40.251 40.800 -0.036 0.000 1.057 101 D HN 0.166 nan 8.370 nan 0.000 0.509 102 Q N 0.660 120.376 119.800 -0.141 0.000 2.106 102 Q HA 0.094 4.444 4.340 0.015 0.000 0.273 102 Q C 0.030 175.866 176.000 -0.274 0.000 0.853 102 Q CA -0.227 55.474 55.803 -0.169 0.000 1.118 102 Q CB 0.499 29.155 28.738 -0.137 0.000 1.240 102 Q HN 0.413 nan 8.270 nan 0.000 0.445 103 S N -0.685 114.794 115.700 -0.369 0.000 3.477 103 S HA -0.226 4.254 4.470 0.015 0.000 0.371 103 S C 0.601 174.894 174.600 -0.513 0.000 0.965 103 S CA 0.576 58.406 58.200 -0.617 0.000 1.239 103 S CB -2.007 60.703 63.200 -0.816 0.000 0.918 103 S HN 0.578 nan 8.310 nan 0.000 0.498 104 L N -0.271 120.630 121.223 -0.537 0.000 2.209 104 L HA 0.152 4.501 4.340 0.015 0.000 0.207 104 L C 1.625 178.182 176.870 -0.521 0.000 1.094 104 L CA 0.706 55.176 54.840 -0.617 0.000 0.790 104 L CB -0.312 41.117 42.059 -1.049 0.000 0.932 104 L HN 0.841 nan 8.230 nan 0.000 0.447 105 Y N -0.383 119.806 120.300 -0.184 0.000 2.357 105 Y HA 0.385 4.945 4.550 0.016 0.000 0.340 105 Y C -2.275 173.686 175.900 0.100 0.000 1.260 105 Y CA -3.403 54.756 58.100 0.098 0.000 1.425 105 Y CB -1.320 37.286 38.460 0.243 0.000 1.326 105 Y HN -0.161 nan 8.280 nan 0.000 0.580 106 P HA 0.065 nan 4.420 nan 0.000 0.268 106 P C 0.067 177.315 177.300 -0.087 0.000 1.205 106 P CA 0.421 63.559 63.100 0.064 0.000 0.771 106 P CB 1.085 32.815 31.700 0.050 0.000 0.858 107 A N 3.614 126.130 122.820 -0.506 0.000 2.186 107 A HA -0.192 4.137 4.320 0.015 0.000 0.219 107 A C 1.613 178.844 177.584 -0.590 0.000 1.159 107 A CA 1.466 52.798 52.037 -1.176 0.000 0.680 107 A CB -1.072 17.229 19.000 -1.166 0.000 0.787 107 A HN 0.697 nan 8.150 nan 0.000 0.467 108 N N 0.216 118.732 118.700 -0.307 0.000 2.467 108 N HA 0.133 4.882 4.740 0.015 0.000 0.184 108 N C 1.325 176.721 175.510 -0.189 0.000 1.106 108 N CA 1.055 53.966 53.050 -0.233 0.000 0.892 108 N CB -0.421 37.973 38.487 -0.155 0.000 0.969 108 N HN 0.305 nan 8.380 nan 0.000 0.454 109 A N 0.818 123.565 122.820 -0.122 0.000 1.898 109 A HA 0.137 4.467 4.320 0.015 0.000 0.216 109 A C 2.316 179.812 177.584 -0.148 0.000 1.181 109 A CA 1.455 53.419 52.037 -0.123 0.000 0.620 109 A CB -1.295 17.602 19.000 -0.172 0.000 0.819 109 A HN 0.399 nan 8.150 nan 0.000 0.442 110 G N 0.266 108.997 108.800 -0.114 0.000 2.453 110 G HA2 -0.142 3.827 3.960 0.015 0.000 0.215 110 G HA3 -0.142 3.827 3.960 0.015 0.000 0.215 110 G C -0.269 174.556 174.900 -0.125 0.000 1.201 110 G CA 1.278 46.360 45.100 -0.030 0.000 0.784 110 G HN 0.477 nan 8.290 nan 0.000 0.545 111 P HA -0.066 nan 4.420 nan 0.000 0.216 111 P C 1.520 178.729 177.300 -0.152 0.000 1.150 111 P CA 1.424 64.244 63.100 -0.467 0.000 0.843 111 P CB 0.110 31.459 31.700 -0.585 0.000 0.787 112 E N -0.590 119.525 120.200 -0.141 0.000 2.077 112 E HA -0.138 4.221 4.350 0.015 0.000 0.193 112 E C 1.893 178.473 176.600 -0.033 0.000 0.989 112 E CA 0.866 57.221 56.400 -0.076 0.000 0.800 112 E CB -1.103 28.548 29.700 -0.082 0.000 0.746 112 E HN 0.105 nan 8.360 nan 0.000 0.452 113 L N -0.413 120.794 121.223 -0.026 0.000 2.046 113 L HA -0.163 4.186 4.340 0.015 0.000 0.208 113 L C 2.207 179.101 176.870 0.041 0.000 1.077 113 L CA 1.378 56.222 54.840 0.006 0.000 0.747 113 L CB -0.467 41.595 42.059 0.005 0.000 0.896 113 L HN 0.248 nan 8.230 nan 0.000 0.432 114 A N 0.050 122.917 122.820 0.078 0.000 1.948 114 A HA -0.318 4.011 4.320 0.015 0.000 0.220 114 A C 2.303 179.937 177.584 0.084 0.000 1.177 114 A CA 2.272 54.376 52.037 0.112 0.000 0.636 114 A CB -0.499 18.632 19.000 0.218 0.000 0.815 114 A HN 0.459 nan 8.150 nan 0.000 0.449 115 K N -0.533 119.900 120.400 0.055 0.000 2.025 115 K HA -0.120 4.210 4.320 0.015 0.000 0.207 115 K C 2.277 178.906 176.600 0.049 0.000 1.049 115 K CA 1.300 57.617 56.287 0.049 0.000 0.933 115 K CB -0.196 32.317 32.500 0.022 0.000 0.714 115 K HN 0.432 nan 8.250 nan 0.000 0.438 116 R N 0.357 120.877 120.500 0.034 0.000 2.096 116 R HA -0.139 4.210 4.340 0.015 0.000 0.240 116 R C 2.357 178.680 176.300 0.038 0.000 1.139 116 R CA 1.991 58.108 56.100 0.029 0.000 0.952 116 R CB -0.461 29.851 30.300 0.020 0.000 0.854 116 R HN 0.283 nan 8.270 nan 0.000 0.436 117 I N 0.906 121.506 120.570 0.050 0.000 2.163 117 I HA -0.277 3.902 4.170 0.015 0.000 0.240 117 I C 1.925 178.083 176.117 0.068 0.000 1.081 117 I CA 1.071 62.405 61.300 0.057 0.000 1.353 117 I CB -0.369 37.673 38.000 0.069 0.000 1.054 117 I HN 0.165 nan 8.210 nan 0.000 0.407 118 N N 0.771 119.533 118.700 0.103 0.000 2.205 118 N HA -0.153 4.596 4.740 0.015 0.000 0.186 118 N C 1.883 177.477 175.510 0.141 0.000 1.015 118 N CA 1.051 54.198 53.050 0.162 0.000 0.862 118 N CB -0.216 38.388 38.487 0.195 0.000 0.986 118 N HN 0.282 nan 8.380 nan 0.000 0.429 119 R N 0.065 120.615 120.500 0.082 0.000 2.092 119 R HA 0.039 4.388 4.340 0.015 0.000 0.231 119 R C 1.940 178.235 176.300 -0.008 0.000 1.119 119 R CA 0.966 57.097 56.100 0.052 0.000 0.970 119 R CB -1.182 29.142 30.300 0.040 0.000 0.864 119 R HN 0.264 nan 8.270 nan 0.000 0.440 120 T N 2.267 116.806 114.554 -0.026 0.000 2.746 120 T HA -0.034 4.325 4.350 0.015 0.000 0.267 120 T C 2.081 176.670 174.700 -0.186 0.000 1.039 120 T CA 0.965 63.014 62.100 -0.084 0.000 1.142 120 T CB -0.147 68.691 68.868 -0.050 0.000 0.866 120 T HN 0.121 nan 8.240 nan 0.000 0.444 121 L N 0.790 121.914 121.223 -0.165 0.000 2.093 121 L HA -0.096 4.254 4.340 0.015 0.000 0.208 121 L C 2.927 179.489 176.870 -0.514 0.000 1.085 121 L CA 1.270 55.916 54.840 -0.323 0.000 0.755 121 L CB -0.632 41.279 42.059 -0.247 0.000 0.904 121 L HN 0.318 nan 8.230 nan 0.000 0.435 122 Q N 0.576 120.235 119.800 -0.236 0.000 2.061 122 Q HA -0.297 4.052 4.340 0.015 0.000 0.204 122 Q C 2.318 178.182 176.000 -0.226 0.000 0.984 122 Q CA 1.939 57.719 55.803 -0.039 0.000 0.846 122 Q CB -0.033 28.812 28.738 0.179 0.000 0.902 122 Q HN 0.175 nan 8.270 nan 0.000 0.421 123 R N 0.219 120.563 120.500 -0.259 0.000 2.081 123 R HA -0.093 4.256 4.340 0.015 0.000 0.235 123 R C 2.080 178.087 176.300 -0.489 0.000 1.131 123 R CA 1.718 57.610 56.100 -0.346 0.000 0.960 123 R CB -0.827 29.344 30.300 -0.215 0.000 0.856 123 R HN 0.431 nan 8.270 nan 0.000 0.436 124 A N 0.033 122.467 122.820 -0.644 0.000 1.902 124 A HA -0.216 4.113 4.320 0.015 0.000 0.217 124 A C 1.980 178.893 177.584 -1.120 0.000 1.181 124 A CA 2.014 53.423 52.037 -1.047 0.000 0.623 124 A CB -0.906 17.076 19.000 -1.697 0.000 0.818 124 A HN 0.545 nan 8.150 nan 0.000 0.443 125 D N -1.056 118.770 120.400 -0.957 0.000 2.144 125 D HA -0.172 4.477 4.640 0.015 0.000 0.199 125 D C 2.121 178.297 176.300 -0.207 0.000 0.984 125 D CA 1.567 55.347 54.000 -0.367 0.000 0.834 125 D CB -0.087 40.672 40.800 -0.068 0.000 0.955 125 D HN 0.614 nan 8.370 nan 0.000 0.465 126 Q N -0.333 119.265 119.800 -0.337 0.000 2.079 126 Q HA -0.076 4.273 4.340 0.015 0.000 0.200 126 Q C 2.374 178.172 176.000 -0.336 0.000 0.974 126 Q CA 0.962 56.515 55.803 -0.417 0.000 0.840 126 Q CB 0.009 28.207 28.738 -0.900 0.000 0.898 126 Q HN 0.430 nan 8.270 nan 0.000 0.430 127 I N 0.978 121.337 120.570 -0.352 0.000 2.127 127 I HA -0.310 3.869 4.170 0.015 0.000 0.241 127 I C 2.129 178.223 176.117 -0.039 0.000 1.075 127 I CA 1.451 62.663 61.300 -0.146 0.000 1.334 127 I CB -0.235 37.662 38.000 -0.172 0.000 1.040 127 I HN 0.234 nan 8.210 nan 0.000 0.405 128 E N -0.000 120.177 120.200 -0.038 0.000 2.107 128 E HA -0.146 4.213 4.350 0.015 0.000 0.191 128 E C 2.173 178.815 176.600 0.070 0.000 0.982 128 E CA 1.672 58.110 56.400 0.064 0.000 0.809 128 E CB -0.142 29.671 29.700 0.188 0.000 0.756 128 E HN 0.498 nan 8.360 nan 0.000 0.459 129 T N 1.172 115.759 114.554 0.055 0.000 2.746 129 T HA -0.139 4.220 4.350 0.015 0.000 0.267 129 T C 2.038 176.777 174.700 0.066 0.000 1.039 129 T CA 1.242 63.381 62.100 0.065 0.000 1.142 129 T CB -0.165 68.740 68.868 0.061 0.000 0.866 129 T HN 0.221 nan 8.240 nan 0.000 0.444 130 A N 1.494 124.363 122.820 0.082 0.000 1.969 130 A HA -0.081 4.249 4.320 0.015 0.000 0.218 130 A C 2.153 179.773 177.584 0.060 0.000 1.169 130 A CA 1.315 53.410 52.037 0.096 0.000 0.635 130 A CB -0.447 18.663 19.000 0.183 0.000 0.810 130 A HN 0.553 nan 8.150 nan 0.000 0.445 131 E N -1.565 118.669 120.200 0.057 0.000 2.274 131 E HA 0.129 4.489 4.350 0.015 0.000 0.194 131 E C 1.292 177.916 176.600 0.041 0.000 0.996 131 E CA 0.422 56.849 56.400 0.045 0.000 0.840 131 E CB -0.180 29.548 29.700 0.046 0.000 0.772 131 E HN 0.759 nan 8.360 nan 0.000 0.491 132 G N 1.412 110.239 108.800 0.046 0.000 2.143 132 G HA2 -0.324 3.645 3.960 0.015 0.000 0.249 132 G HA3 -0.324 3.645 3.960 0.015 0.000 0.249 132 G C 0.630 175.553 174.900 0.038 0.000 0.981 132 G CA 0.561 45.685 45.100 0.040 0.000 0.665 132 G HN 0.224 nan 8.290 nan 0.000 0.528 133 K N 0.298 120.724 120.400 0.043 0.000 2.514 133 K HA 0.488 4.817 4.320 0.015 0.000 0.207 133 K C 1.230 177.856 176.600 0.042 0.000 1.035 133 K CA 0.302 56.612 56.287 0.039 0.000 1.113 133 K CB 0.593 33.115 32.500 0.037 0.000 0.846 133 K HN 1.449 nan 8.250 nan 0.000 0.491 134 G N 1.289 110.118 108.800 0.050 0.000 2.814 134 G HA2 -0.257 3.713 3.960 0.015 0.000 0.677 134 G HA3 -0.257 3.713 3.960 0.015 0.000 0.677 134 G C -0.571 174.370 174.900 0.069 0.000 1.429 134 G CA -0.986 44.145 45.100 0.052 0.000 0.868 134 G HN 0.122 nan 8.290 nan 0.000 0.553 135 L N 0.286 121.547 121.223 0.065 0.000 2.375 135 L HA 0.503 4.852 4.340 0.015 0.000 0.271 135 L C 1.853 178.724 176.870 0.001 0.000 1.107 135 L CA -0.019 54.866 54.840 0.074 0.000 0.806 135 L CB 1.579 43.658 42.059 0.032 0.000 1.146 135 L HN 0.945 nan 8.230 nan 0.000 0.447 136 S N 0.219 115.916 115.700 -0.005 0.000 2.575 136 S HA 0.209 4.689 4.470 0.015 0.000 0.215 136 S C 0.191 174.672 174.600 -0.197 0.000 0.966 136 S CA -0.283 57.885 58.200 -0.054 0.000 0.911 136 S CB -0.369 62.848 63.200 0.029 0.000 0.780 136 S HN 0.452 nan 8.310 nan 0.000 0.514 137 V N -2.466 117.234 119.914 -0.356 0.000 3.141 137 V HA 0.563 4.692 4.120 0.015 0.000 0.312 137 V C 0.118 176.024 176.094 -0.313 0.000 1.157 137 V CA -0.925 61.105 62.300 -0.452 0.000 1.041 137 V CB 1.160 32.439 31.823 -0.906 0.000 1.071 137 V HN -0.048 nan 8.190 nan 0.000 0.441 138 D N 0.548 120.806 120.400 -0.235 0.000 2.117 138 D HA 0.070 4.719 4.640 0.015 0.000 0.197 138 D C 0.868 177.094 176.300 -0.123 0.000 0.987 138 D CA 2.314 56.233 54.000 -0.136 0.000 0.829 138 D CB 0.208 40.953 40.800 -0.091 0.000 0.961 138 D HN 0.834 nan 8.370 nan 0.000 0.460 139 T N -2.464 111.981 114.554 -0.181 0.000 2.885 139 T HA 0.243 4.602 4.350 0.015 0.000 0.322 139 T C -0.942 173.613 174.700 -0.241 0.000 1.387 139 T CA -0.698 61.340 62.100 -0.103 0.000 1.041 139 T CB 0.252 69.162 68.868 0.070 0.000 1.287 139 T HN 0.000 nan 8.240 nan 0.000 0.491 140 W N 1.513 122.751 121.300 -0.102 0.000 2.737 140 W HA 0.317 4.986 4.660 0.015 0.000 0.262 140 W C 0.406 176.691 176.519 -0.391 0.000 1.282 140 W CA -0.492 56.668 57.345 -0.309 0.000 1.386 140 W CB 0.224 29.378 29.460 -0.509 0.000 1.099 140 W HN 0.507 nan 8.180 nan 0.000 0.621 141 F N 1.295 121.369 119.950 0.208 0.000 2.660 141 F HA 0.403 4.940 4.527 0.016 0.000 0.342 141 F C 0.956 176.818 175.800 0.103 0.000 1.195 141 F CA -1.122 56.965 58.000 0.145 0.000 1.300 141 F CB -1.038 38.032 39.000 0.117 0.000 1.616 141 F HN -0.284 nan 8.300 nan 0.000 0.592 142 A N 2.051 124.979 122.820 0.180 0.000 2.511 142 A HA 0.339 4.668 4.320 0.015 0.000 0.242 142 A C -2.181 175.503 177.584 0.166 0.000 1.069 142 A CA -1.182 50.942 52.037 0.144 0.000 0.763 142 A CB -0.321 18.744 19.000 0.108 0.000 1.001 142 A HN 0.222 nan 8.150 nan 0.000 0.498 143 P HA 0.201 nan 4.420 nan 0.000 0.266 143 P C -0.744 176.622 177.300 0.110 0.000 1.195 143 P CA 0.393 63.567 63.100 0.123 0.000 0.768 143 P CB 0.346 32.110 31.700 0.106 0.000 0.838 144 I N 2.345 122.956 120.570 0.070 0.000 2.354 144 I HA 0.235 4.415 4.170 0.015 0.000 0.292 144 I C -0.270 175.807 176.117 -0.066 0.000 0.989 144 I CA -0.873 60.446 61.300 0.032 0.000 1.188 144 I CB 1.565 39.582 38.000 0.028 0.000 1.342 144 I HN -0.032 nan 8.210 nan 0.000 0.457 145 V N 5.854 125.719 119.914 -0.082 0.000 2.370 145 V HA 0.733 4.862 4.120 0.015 0.000 0.279 145 V C 0.300 176.225 176.094 -0.282 0.000 1.029 145 V CA -0.392 61.787 62.300 -0.201 0.000 0.870 145 V CB 1.170 32.795 31.823 -0.329 0.000 0.984 145 V HN 0.841 nan 8.190 nan 0.000 0.451 146 A N 3.211 125.766 122.820 -0.441 0.000 2.374 146 A HA 0.684 5.013 4.320 0.015 0.000 0.317 146 A C -0.762 176.377 177.584 -0.741 0.000 1.094 146 A CA -0.614 51.038 52.037 -0.643 0.000 0.765 146 A CB 1.425 19.865 19.000 -0.934 0.000 1.268 146 A HN 0.708 nan 8.150 nan 0.000 0.438 147 D N 1.751 121.787 120.400 -0.607 0.000 2.325 147 D HA 0.463 5.112 4.640 0.015 0.000 0.251 147 D C 0.678 176.794 176.300 -0.307 0.000 1.196 147 D CA 0.542 54.115 54.000 -0.710 0.000 0.866 147 D CB 1.395 42.123 40.800 -0.120 0.000 1.101 147 D HN 0.498 nan 8.370 nan 0.000 0.476 148 A N 3.875 126.415 122.820 -0.467 0.000 2.423 148 A HA 0.256 4.585 4.320 0.015 0.000 0.246 148 A C 0.982 178.559 177.584 -0.011 0.000 1.278 148 A CA 0.249 52.214 52.037 -0.119 0.000 0.903 148 A CB -0.280 18.381 19.000 -0.565 0.000 0.997 148 A HN 0.735 nan 8.150 nan 0.000 0.510 149 E N -1.497 118.663 120.200 -0.067 0.000 3.259 149 E HA -0.318 4.041 4.350 0.015 0.000 0.332 149 E C 0.968 177.541 176.600 -0.044 0.000 1.477 149 E CA 1.801 58.154 56.400 -0.079 0.000 1.742 149 E CB -1.361 28.146 29.700 -0.322 0.000 1.842 149 E HN 0.814 nan 8.360 nan 0.000 0.499 150 A N 0.212 122.952 122.820 -0.135 0.000 2.415 150 A HA 0.518 4.847 4.320 0.015 0.000 0.248 150 A C 1.428 179.079 177.584 0.112 0.000 1.299 150 A CA 1.277 53.310 52.037 -0.008 0.000 0.899 150 A CB -0.393 18.545 19.000 -0.104 0.000 0.997 150 A HN 1.449 nan 8.150 nan 0.000 0.506 151 G N -1.992 106.931 108.800 0.206 0.000 2.179 151 G HA2 -0.298 3.671 3.960 0.015 0.000 0.260 151 G HA3 -0.298 3.671 3.960 0.015 0.000 0.260 151 G C 0.495 175.621 174.900 0.377 0.000 0.977 151 G CA 0.095 45.434 45.100 0.398 0.000 0.641 151 G HN 1.022 nan 8.290 nan 0.000 0.533 152 F N -1.823 118.163 119.950 0.060 0.000 2.884 152 F HA -0.070 4.466 4.527 0.015 0.000 0.294 152 F C 1.770 177.574 175.800 0.008 0.000 0.723 152 F CA 2.322 60.325 58.000 0.004 0.000 1.294 152 F CB -1.328 37.668 39.000 -0.006 0.000 1.551 152 F HN 1.653 nan 8.300 nan 0.000 0.363 153 G N -1.324 107.546 108.800 0.118 0.000 2.520 153 G HA2 0.457 4.426 3.960 0.015 0.000 0.067 153 G HA3 0.457 4.426 3.960 0.015 0.000 0.067 153 G C 0.223 175.160 174.900 0.062 0.000 0.977 153 G CA 0.098 45.245 45.100 0.079 0.000 1.152 153 G HN 0.728 nan 8.290 nan 0.000 0.479 154 G N -0.125 108.709 108.800 0.058 0.000 2.828 154 G HA2 0.604 4.573 3.960 0.015 0.000 0.244 154 G HA3 0.604 4.573 3.960 0.015 0.000 0.244 154 G C -1.399 173.521 174.900 0.033 0.000 1.365 154 G CA -0.082 45.039 45.100 0.034 0.000 1.041 154 G HN 0.380 nan 8.290 nan 0.000 0.560 155 P HA -0.054 nan 4.420 nan 0.000 0.216 155 P C 2.003 179.311 177.300 0.014 0.000 1.150 155 P CA 0.923 64.008 63.100 -0.027 0.000 0.837 155 P CB 0.113 31.776 31.700 -0.061 0.000 0.786 156 L N -0.729 120.502 121.223 0.013 0.000 2.156 156 L HA -0.122 4.228 4.340 0.015 0.000 0.208 156 L C 1.973 178.930 176.870 0.145 0.000 1.095 156 L CA 1.341 56.208 54.840 0.045 0.000 0.770 156 L CB -0.911 41.141 42.059 -0.012 0.000 0.914 156 L HN 0.029 nan 8.230 nan 0.000 0.439 157 D N 0.585 121.057 120.400 0.120 0.000 2.144 157 D HA -0.157 4.492 4.640 0.015 0.000 0.199 157 D C 2.182 178.604 176.300 0.204 0.000 0.984 157 D CA 1.526 55.619 54.000 0.155 0.000 0.834 157 D CB 0.251 41.149 40.800 0.163 0.000 0.955 157 D HN 0.332 nan 8.370 nan 0.000 0.465 158 A N 1.015 123.951 122.820 0.194 0.000 1.873 158 A HA -0.159 4.170 4.320 0.015 0.000 0.215 158 A C 2.036 179.738 177.584 0.195 0.000 1.186 158 A CA 0.776 52.945 52.037 0.219 0.000 0.616 158 A CB -1.029 17.959 19.000 -0.020 0.000 0.823 158 A HN 0.199 nan 8.150 nan 0.000 0.442 159 F N 1.054 120.998 119.950 -0.010 0.000 2.087 159 F HA -0.266 4.270 4.527 0.016 0.000 0.299 159 F C 2.317 178.128 175.800 0.018 0.000 1.100 159 F CA 2.445 60.434 58.000 -0.018 0.000 1.226 159 F CB -0.035 38.939 39.000 -0.044 0.000 0.983 159 F HN 0.226 nan 8.300 nan 0.000 0.479 160 E N 0.301 120.584 120.200 0.138 0.000 2.047 160 E HA -0.197 4.162 4.350 0.015 0.000 0.191 160 E C 2.484 179.058 176.600 -0.044 0.000 0.987 160 E CA 1.449 57.857 56.400 0.013 0.000 0.799 160 E CB -0.813 28.934 29.700 0.078 0.000 0.752 160 E HN 0.587 nan 8.360 nan 0.000 0.449 161 I N 0.351 120.948 120.570 0.046 0.000 2.394 161 I HA -0.275 3.904 4.170 0.015 0.000 0.251 161 I C 2.314 178.491 176.117 0.101 0.000 1.136 161 I CA 0.705 62.020 61.300 0.026 0.000 1.425 161 I CB 0.070 38.142 38.000 0.122 0.000 1.079 161 I HN 0.089 nan 8.210 nan 0.000 0.425 162 M N 1.151 120.857 119.600 0.177 0.000 2.067 162 M HA -0.246 4.243 4.480 0.015 0.000 0.260 162 M C 2.045 178.338 176.300 -0.011 0.000 1.069 162 M CA 2.012 57.418 55.300 0.178 0.000 1.117 162 M CB -0.367 32.320 32.600 0.145 0.000 1.334 162 M HN -0.061 nan 8.290 nan 0.000 0.407 163 K N -0.209 120.077 120.400 -0.191 0.000 2.032 163 K HA -0.133 4.196 4.320 0.015 0.000 0.209 163 K C 2.014 178.488 176.600 -0.209 0.000 1.048 163 K CA 1.673 57.793 56.287 -0.279 0.000 0.927 163 K CB -0.597 31.670 32.500 -0.388 0.000 0.712 163 K HN 0.489 nan 8.250 nan 0.000 0.441 164 A N 0.527 123.243 122.820 -0.173 0.000 1.908 164 A HA -0.196 4.133 4.320 0.015 0.000 0.218 164 A C 1.940 179.425 177.584 -0.166 0.000 1.181 164 A CA 1.442 53.366 52.037 -0.188 0.000 0.627 164 A CB -0.812 18.045 19.000 -0.239 0.000 0.818 164 A HN 0.284 nan 8.150 nan 0.000 0.445 165 Y N -0.104 120.137 120.300 -0.098 0.000 2.224 165 Y HA -0.134 4.425 4.550 0.015 0.000 0.289 165 Y C 2.207 178.049 175.900 -0.096 0.000 1.146 165 Y CA 1.080 59.130 58.100 -0.083 0.000 1.182 165 Y CB -0.400 38.016 38.460 -0.074 0.000 0.983 165 Y HN 0.252 nan 8.280 nan 0.000 0.524 166 I N -0.365 120.213 120.570 0.014 0.000 2.202 166 I HA -0.282 3.897 4.170 0.015 0.000 0.242 166 I C 2.234 178.258 176.117 -0.156 0.000 1.091 166 I CA 1.443 62.679 61.300 -0.107 0.000 1.368 166 I CB -0.401 37.453 38.000 -0.242 0.000 1.058 166 I HN 0.221 nan 8.210 nan 0.000 0.410 167 E N 0.909 120.973 120.200 -0.227 0.000 2.130 167 E HA -0.255 4.104 4.350 0.015 0.000 0.196 167 E C 2.231 178.844 176.600 0.023 0.000 0.998 167 E CA 1.423 57.767 56.400 -0.094 0.000 0.806 167 E CB -0.189 29.463 29.700 -0.080 0.000 0.738 167 E HN 0.531 nan 8.360 nan 0.000 0.459 168 A N 0.118 122.945 122.820 0.012 0.000 2.121 168 A HA 0.066 4.396 4.320 0.015 0.000 0.218 168 A C 1.836 179.471 177.584 0.085 0.000 1.154 168 A CA 1.284 53.351 52.037 0.050 0.000 0.679 168 A CB -0.265 18.767 19.000 0.053 0.000 0.795 168 A HN 0.384 nan 8.150 nan 0.000 0.458 169 G N -2.482 106.367 108.800 0.082 0.000 2.144 169 G HA2 0.161 4.130 3.960 0.015 0.000 0.218 169 G HA3 0.161 4.130 3.960 0.015 0.000 0.218 169 G C 0.343 175.295 174.900 0.086 0.000 0.988 169 G CA 0.219 45.372 45.100 0.088 0.000 0.659 169 G HN 1.532 nan 8.290 nan 0.000 0.522 170 A N -0.103 122.769 122.820 0.086 0.000 2.445 170 A HA 0.802 5.132 4.320 0.015 0.000 0.242 170 A C 1.514 179.101 177.584 0.005 0.000 1.075 170 A CA 1.012 53.068 52.037 0.032 0.000 0.777 170 A CB 0.763 19.746 19.000 -0.027 0.000 1.013 170 A HN 1.724 nan 8.150 nan 0.000 0.493 171 A N 1.758 124.569 122.820 -0.015 0.000 2.063 171 A HA 0.538 4.867 4.320 0.015 0.000 0.211 171 A C 1.070 178.638 177.584 -0.027 0.000 1.177 171 A CA 1.090 53.128 52.037 0.001 0.000 0.759 171 A CB -0.110 18.904 19.000 0.024 0.000 0.857 171 A HN 1.883 nan 8.150 nan 0.000 0.468 172 G N -1.531 107.212 108.800 -0.095 0.000 2.720 172 G HA2 0.522 4.491 3.960 0.015 0.000 0.295 172 G HA3 0.522 4.491 3.960 0.015 0.000 0.295 172 G C -1.714 173.064 174.900 -0.204 0.000 1.437 172 G CA -0.276 44.761 45.100 -0.105 0.000 0.886 172 G HN 0.428 nan 8.290 nan 0.000 0.509 173 V N 1.286 121.112 119.914 -0.146 0.000 2.760 173 V HA 0.626 4.755 4.120 0.015 0.000 0.309 173 V C -0.731 175.266 176.094 -0.162 0.000 1.077 173 V CA -1.021 61.090 62.300 -0.314 0.000 0.910 173 V CB 1.920 33.568 31.823 -0.291 0.000 1.008 173 V HN 1.192 nan 8.190 nan 0.000 0.424 174 H N 1.714 120.607 119.070 -0.294 0.000 2.569 174 H HA 0.844 5.409 4.556 0.015 0.000 0.357 174 H C -1.799 173.322 175.328 -0.345 0.000 1.153 174 H CA -1.183 54.821 56.048 -0.073 0.000 1.193 174 H CB 1.529 31.456 29.762 0.276 0.000 1.602 174 H HN 0.370 nan 8.280 nan 0.000 0.523 175 F N 0.803 120.952 119.950 0.332 0.000 2.540 175 F HA 0.318 4.854 4.527 0.016 0.000 0.317 175 F C -0.150 175.837 175.800 0.312 0.000 1.104 175 F CA -0.888 57.272 58.000 0.267 0.000 0.913 175 F CB 2.274 41.380 39.000 0.177 0.000 1.170 175 F HN 0.798 nan 8.300 nan 0.000 0.450 176 E N 0.620 121.004 120.200 0.307 0.000 2.256 176 E HA 0.324 4.683 4.350 0.015 0.000 0.267 176 E C -1.147 175.205 176.600 -0.413 0.000 0.892 176 E CA -0.838 55.504 56.400 -0.096 0.000 0.775 176 E CB 1.984 31.605 29.700 -0.131 0.000 1.207 176 E HN 0.591 nan 8.360 nan 0.000 0.420 177 D N 1.869 121.813 120.400 -0.759 0.000 2.519 177 D HA -0.033 4.616 4.640 0.015 0.000 0.238 177 D C -0.052 176.087 176.300 -0.268 0.000 1.192 177 D CA -0.118 53.491 54.000 -0.652 0.000 0.835 177 D CB -0.188 40.291 40.800 -0.534 0.000 0.975 177 D HN 0.527 nan 8.370 nan 0.000 0.490 178 Q N -0.711 118.961 119.800 -0.213 0.000 2.301 178 Q HA 0.454 4.803 4.340 0.015 0.000 0.267 178 Q C -0.899 175.017 176.000 -0.141 0.000 1.035 178 Q CA -1.222 54.480 55.803 -0.167 0.000 0.856 178 Q CB 1.926 30.566 28.738 -0.163 0.000 1.337 178 Q HN 0.148 nan 8.270 nan 0.000 0.450 179 L N 2.708 123.840 121.223 -0.153 0.000 2.407 179 L HA 0.431 4.780 4.340 0.015 0.000 0.261 179 L C 0.746 177.531 176.870 -0.142 0.000 1.108 179 L CA 0.017 54.776 54.840 -0.136 0.000 0.995 179 L CB 0.223 42.193 42.059 -0.148 0.000 1.349 179 L HN 0.994 nan 8.230 nan 0.000 0.423 180 A N 2.075 124.807 122.820 -0.146 0.000 1.883 180 A HA -0.155 4.174 4.320 0.015 0.000 0.217 180 A C 1.628 179.138 177.584 -0.123 0.000 1.186 180 A CA 1.371 53.321 52.037 -0.145 0.000 0.624 180 A CB -0.633 18.255 19.000 -0.187 0.000 0.822 180 A HN 0.763 nan 8.150 nan 0.000 0.444 191 K N 0.471 120.833 120.400 -0.062 0.000 2.270 191 K HA 0.565 4.894 4.320 0.015 0.000 0.276 191 K C -0.824 175.694 176.600 -0.136 0.000 1.023 191 K CA -0.143 56.085 56.287 -0.098 0.000 0.955 191 K CB 2.155 34.594 32.500 -0.102 0.000 0.975 191 K HN 0.143 nan 8.250 nan 0.000 0.471 192 V N 4.544 124.340 119.914 -0.197 0.000 2.448 192 V HA 0.295 4.424 4.120 0.015 0.000 0.295 192 V C 0.015 175.960 176.094 -0.248 0.000 1.025 192 V CA -0.915 61.205 62.300 -0.300 0.000 0.859 192 V CB 1.203 32.676 31.823 -0.583 0.000 0.988 192 V HN 0.597 nan 8.190 nan 0.000 0.431 193 L N 5.223 126.326 121.223 -0.199 0.000 2.421 193 L HA 0.590 4.939 4.340 0.015 0.000 0.263 193 L C 0.161 176.955 176.870 -0.126 0.000 1.122 193 L CA -0.435 54.317 54.840 -0.146 0.000 0.804 193 L CB 1.278 43.275 42.059 -0.104 0.000 1.150 193 L HN 0.639 nan 8.230 nan 0.000 0.457 194 I N -1.152 119.367 120.570 -0.084 0.000 2.676 194 I HA 0.551 4.730 4.170 0.015 0.000 0.309 194 I C -2.433 173.694 176.117 0.017 0.000 0.990 194 I CA -2.655 58.625 61.300 -0.033 0.000 1.168 194 I CB 1.131 39.121 38.000 -0.017 0.000 1.343 194 I HN 0.268 nan 8.210 nan 0.000 0.482 195 P HA 0.071 nan 4.420 nan 0.000 0.268 195 P C 0.515 177.885 177.300 0.117 0.000 1.208 195 P CA 0.014 63.148 63.100 0.057 0.000 0.777 195 P CB 0.479 32.205 31.700 0.043 0.000 0.875 196 T N 1.366 116.006 114.554 0.143 0.000 2.699 196 T HA -0.240 4.119 4.350 0.015 0.000 0.268 196 T C 1.740 176.587 174.700 0.245 0.000 1.036 196 T CA 2.181 64.433 62.100 0.253 0.000 1.147 196 T CB -0.710 68.261 68.868 0.172 0.000 0.862 196 T HN 0.489 nan 8.240 nan 0.000 0.446 197 A N 1.146 124.042 122.820 0.127 0.000 1.969 197 A HA 0.233 4.562 4.320 0.015 0.000 0.218 197 A C 2.623 180.221 177.584 0.024 0.000 1.169 197 A CA 1.676 53.749 52.037 0.061 0.000 0.635 197 A CB -0.948 18.072 19.000 0.033 0.000 0.810 197 A HN 0.513 nan 8.150 nan 0.000 0.445 198 A N -1.037 121.812 122.820 0.048 0.000 1.902 198 A HA -0.175 4.155 4.320 0.015 0.000 0.217 198 A C 2.057 179.657 177.584 0.026 0.000 1.181 198 A CA 2.063 54.116 52.037 0.027 0.000 0.623 198 A CB -0.774 18.249 19.000 0.038 0.000 0.818 198 A HN 0.691 nan 8.150 nan 0.000 0.443 199 H N -0.193 118.841 119.070 -0.059 0.000 2.395 199 H HA 0.091 4.656 4.556 0.015 0.000 0.299 199 H C 1.709 176.886 175.328 -0.251 0.000 1.070 199 H CA 1.459 57.405 56.048 -0.171 0.000 1.356 199 H CB -0.234 29.368 29.762 -0.266 0.000 1.401 199 H HN 0.422 nan 8.280 nan 0.000 0.524 200 I N -0.028 120.418 120.570 -0.205 0.000 2.208 200 I HA -0.308 3.871 4.170 0.015 0.000 0.245 200 I C 2.513 178.410 176.117 -0.367 0.000 1.097 200 I CA 1.304 62.403 61.300 -0.335 0.000 1.363 200 I CB -0.301 37.535 38.000 -0.274 0.000 1.051 200 I HN 0.263 nan 8.210 nan 0.000 0.413 201 R N 0.620 120.976 120.500 -0.240 0.000 2.091 201 R HA -0.174 4.175 4.340 0.015 0.000 0.238 201 R C 2.152 178.319 176.300 -0.223 0.000 1.136 201 R CA 1.649 57.631 56.100 -0.196 0.000 0.959 201 R CB -0.383 29.847 30.300 -0.117 0.000 0.856 201 R HN 0.427 nan 8.270 nan 0.000 0.437 202 N N 0.806 119.352 118.700 -0.257 0.000 2.084 202 N HA -0.147 4.602 4.740 0.015 0.000 0.190 202 N C 1.901 177.100 175.510 -0.519 0.000 1.030 202 N CA 1.174 54.025 53.050 -0.332 0.000 0.849 202 N CB -0.327 37.996 38.487 -0.272 0.000 1.012 202 N HN 0.187 nan 8.380 nan 0.000 0.423 203 L N 0.793 121.680 121.223 -0.561 0.000 2.046 203 L HA -0.158 4.191 4.340 0.015 0.000 0.208 203 L C 1.782 178.485 176.870 -0.278 0.000 1.077 203 L CA 1.158 55.718 54.840 -0.467 0.000 0.747 203 L CB -0.495 41.341 42.059 -0.371 0.000 0.896 203 L HN 0.246 nan 8.230 nan 0.000 0.432 204 N N -0.343 118.214 118.700 -0.238 0.000 2.188 204 N HA -0.141 4.608 4.740 0.015 0.000 0.184 204 N C 1.949 177.421 175.510 -0.063 0.000 1.018 204 N CA 0.953 53.937 53.050 -0.111 0.000 0.858 204 N CB -0.125 38.281 38.487 -0.134 0.000 0.989 204 N HN 0.310 nan 8.380 nan 0.000 0.426 205 A N 1.147 123.897 122.820 -0.118 0.000 1.902 205 A HA -0.024 4.305 4.320 0.015 0.000 0.217 205 A C 2.300 179.887 177.584 0.006 0.000 1.181 205 A CA 1.662 53.681 52.037 -0.030 0.000 0.623 205 A CB -0.832 18.138 19.000 -0.050 0.000 0.818 205 A HN 0.345 nan 8.150 nan 0.000 0.443 206 A N -0.338 122.368 122.820 -0.190 0.000 1.933 206 A HA -0.145 4.184 4.320 0.015 0.000 0.218 206 A C 2.185 179.744 177.584 -0.040 0.000 1.175 206 A CA 2.075 54.011 52.037 -0.168 0.000 0.628 206 A CB -0.394 18.343 19.000 -0.438 0.000 0.814 206 A HN 0.482 nan 8.150 nan 0.000 0.444 207 R N -0.598 119.886 120.500 -0.027 0.000 2.090 207 R HA -0.009 4.340 4.340 0.015 0.000 0.228 207 R C 1.863 178.184 176.300 0.034 0.000 1.110 207 R CA 1.401 57.510 56.100 0.016 0.000 0.973 207 R CB -0.702 29.613 30.300 0.025 0.000 0.869 207 R HN 0.414 nan 8.270 nan 0.000 0.440 208 L N 0.209 121.444 121.223 0.020 0.000 2.131 208 L HA 0.079 4.428 4.340 0.015 0.000 0.210 208 L C 2.008 178.889 176.870 0.019 0.000 1.092 208 L CA 2.064 56.811 54.840 -0.156 0.000 0.759 208 L CB -0.785 41.103 42.059 -0.284 0.000 0.903 208 L HN 0.249 nan 8.230 nan 0.000 0.435 209 A N -0.357 122.481 122.820 0.029 0.000 1.877 209 A HA -0.073 4.257 4.320 0.015 0.000 0.216 209 A C 2.478 179.965 177.584 -0.162 0.000 1.186 209 A CA 1.740 53.624 52.037 -0.255 0.000 0.620 209 A CB -1.185 17.543 19.000 -0.454 0.000 0.822 209 A HN 0.564 nan 8.150 nan 0.000 0.443 210 A N 0.257 123.032 122.820 -0.074 0.000 1.883 210 A HA -0.216 4.113 4.320 0.015 0.000 0.217 210 A C 1.780 179.360 177.584 -0.007 0.000 1.186 210 A CA 1.977 53.994 52.037 -0.035 0.000 0.624 210 A CB -0.676 18.331 19.000 0.012 0.000 0.822 210 A HN 0.478 nan 8.150 nan 0.000 0.444 211 D N -0.350 120.052 120.400 0.004 0.000 2.117 211 D HA -0.107 4.543 4.640 0.015 0.000 0.197 211 D C 2.036 178.373 176.300 0.062 0.000 0.987 211 D CA 1.388 55.421 54.000 0.055 0.000 0.829 211 D CB -0.630 40.252 40.800 0.137 0.000 0.961 211 D HN 0.187 nan 8.370 nan 0.000 0.460 212 V N 1.196 121.130 119.914 0.034 0.000 2.407 212 V HA -0.218 3.911 4.120 0.015 0.000 0.248 212 V C 2.245 178.368 176.094 0.048 0.000 1.055 212 V CA 1.199 63.527 62.300 0.047 0.000 1.049 212 V CB -0.263 31.606 31.823 0.078 0.000 0.662 212 V HN 0.230 nan 8.190 nan 0.000 0.455 213 M N -0.706 118.895 119.600 0.003 0.000 2.562 213 M HA 0.180 4.669 4.480 0.015 0.000 0.257 213 M C 1.726 178.122 176.300 0.159 0.000 1.099 213 M CA 1.181 56.505 55.300 0.039 0.000 1.099 213 M CB -1.120 31.365 32.600 -0.193 0.000 1.427 213 M HN 0.541 nan 8.290 nan 0.000 0.489 214 G N 2.217 111.082 108.800 0.107 0.000 2.176 214 G HA2 -0.224 3.746 3.960 0.015 0.000 0.252 214 G HA3 -0.224 3.746 3.960 0.015 0.000 0.252 214 G C 0.213 175.186 174.900 0.122 0.000 1.024 214 G CA 0.664 45.835 45.100 0.118 0.000 0.755 214 G HN 0.585 nan 8.290 nan 0.000 0.507 215 T N -2.439 112.175 114.554 0.101 0.000 2.887 215 T HA 0.744 5.103 4.350 0.015 0.000 0.288 215 T C -2.377 172.378 174.700 0.092 0.000 1.021 215 T CA -1.591 60.564 62.100 0.092 0.000 1.000 215 T CB 3.279 72.190 68.868 0.072 0.000 1.034 215 T HN -0.000 nan 8.240 nan 0.000 0.467 216 P HA 0.200 nan 4.420 nan 0.000 0.228 216 P C -0.136 177.177 177.300 0.021 0.000 1.764 216 P CA -0.347 62.790 63.100 0.062 0.000 0.929 216 P CB -0.913 30.718 31.700 -0.115 0.000 1.675 217 T N 1.904 116.491 114.554 0.056 0.000 2.908 217 T HA 0.059 4.418 4.350 0.015 0.000 0.301 217 T C 0.739 175.483 174.700 0.073 0.000 1.019 217 T CA 0.055 62.184 62.100 0.048 0.000 1.152 217 T CB 0.359 69.250 68.868 0.038 0.000 0.966 217 T HN 0.055 nan 8.240 nan 0.000 0.540 218 L N 3.630 124.897 121.223 0.072 0.000 2.426 218 L HA 0.371 4.720 4.340 0.015 0.000 0.271 218 L C 0.372 177.319 176.870 0.129 0.000 1.169 218 L CA 0.138 55.046 54.840 0.114 0.000 0.836 218 L CB 0.367 42.498 42.059 0.120 0.000 1.112 218 L HN 0.629 nan 8.230 nan 0.000 0.465 219 I N 2.981 123.657 120.570 0.177 0.000 2.389 219 I HA 0.297 4.476 4.170 0.015 0.000 0.288 219 I C -0.350 175.920 176.117 0.255 0.000 0.999 219 I CA -0.613 60.826 61.300 0.231 0.000 1.129 219 I CB 2.127 40.255 38.000 0.213 0.000 1.288 219 I HN 0.166 nan 8.210 nan 0.000 0.444 220 V N 5.678 125.775 119.914 0.306 0.000 2.370 220 V HA 0.550 4.680 4.120 0.015 0.000 0.279 220 V C 0.449 176.802 176.094 0.431 0.000 1.029 220 V CA -0.601 61.917 62.300 0.363 0.000 0.870 220 V CB 1.438 33.494 31.823 0.389 0.000 0.984 220 V HN 0.811 nan 8.190 nan 0.000 0.451 221 A N 5.655 128.711 122.820 0.393 0.000 2.276 221 A HA 0.676 5.005 4.320 0.015 0.000 0.300 221 A C 0.131 177.959 177.584 0.406 0.000 1.235 221 A CA -0.505 51.765 52.037 0.387 0.000 0.867 221 A CB 0.270 19.453 19.000 0.306 0.000 1.137 221 A HN 0.880 nan 8.150 nan 0.000 0.527 222 R N 2.024 122.696 120.500 0.286 0.000 2.346 222 R HA 0.523 4.872 4.340 0.015 0.000 0.311 222 R C -0.674 175.566 176.300 -0.099 0.000 0.983 222 R CA -0.086 55.968 56.100 -0.075 0.000 0.880 222 R CB 1.210 31.201 30.300 -0.515 0.000 1.100 222 R HN 0.603 nan 8.270 nan 0.000 0.453 223 T N 1.632 116.116 114.554 -0.118 0.000 2.824 223 T HA 0.212 4.571 4.350 0.015 0.000 0.280 223 T C -0.130 174.411 174.700 -0.266 0.000 0.995 223 T CA -0.647 61.395 62.100 -0.097 0.000 1.009 223 T CB 1.082 69.988 68.868 0.064 0.000 0.955 223 T HN 0.669 nan 8.240 nan 0.000 0.452 224 D N 3.560 123.820 120.400 -0.234 0.000 2.388 224 D HA 0.192 4.841 4.640 0.015 0.000 0.221 224 D C 1.569 177.754 176.300 -0.191 0.000 1.133 224 D CA -0.010 53.849 54.000 -0.234 0.000 0.831 224 D CB 0.568 41.240 40.800 -0.213 0.000 0.962 224 D HN 0.653 nan 8.370 nan 0.000 0.502 225 A N 1.014 123.723 122.820 -0.185 0.000 2.121 225 A HA -0.165 4.164 4.320 0.015 0.000 0.218 225 A C 2.047 179.519 177.584 -0.186 0.000 1.154 225 A CA 0.853 52.779 52.037 -0.186 0.000 0.679 225 A CB -0.261 18.614 19.000 -0.208 0.000 0.795 225 A HN 0.235 nan 8.150 nan 0.000 0.458 226 E N -0.051 120.038 120.200 -0.185 0.000 2.077 226 E HA -0.125 4.234 4.350 0.015 0.000 0.193 226 E C 1.750 178.273 176.600 -0.129 0.000 0.989 226 E CA 1.303 57.606 56.400 -0.162 0.000 0.800 226 E CB -0.170 29.426 29.700 -0.174 0.000 0.746 226 E HN 0.530 nan 8.360 nan 0.000 0.452 227 A N 0.436 123.181 122.820 -0.125 0.000 2.192 227 A HA 0.510 4.839 4.320 0.015 0.000 0.208 227 A C 1.051 178.583 177.584 -0.087 0.000 1.220 227 A CA 0.351 52.331 52.037 -0.096 0.000 0.900 227 A CB 0.208 19.154 19.000 -0.090 0.000 0.937 227 A HN 0.286 nan 8.150 nan 0.000 0.487 228 A N 0.584 123.341 122.820 -0.105 0.000 2.488 228 A HA 0.455 4.784 4.320 0.015 0.000 0.249 228 A C 0.551 178.087 177.584 -0.080 0.000 1.083 228 A CA 0.188 52.167 52.037 -0.097 0.000 0.768 228 A CB 0.018 18.946 19.000 -0.119 0.000 1.017 228 A HN 0.381 nan 8.150 nan 0.000 0.496 229 K N 1.619 121.984 120.400 -0.058 0.000 2.447 229 K HA 0.365 4.695 4.320 0.015 0.000 0.205 229 K C -0.793 175.798 176.600 -0.015 0.000 1.059 229 K CA 0.162 56.430 56.287 -0.032 0.000 1.065 229 K CB 0.346 32.834 32.500 -0.019 0.000 0.885 229 K HN 0.661 nan 8.250 nan 0.000 0.545 230 L N 1.178 122.378 121.223 -0.039 0.000 2.371 230 L HA 0.597 4.947 4.340 0.015 0.000 0.262 230 L C -1.431 175.390 176.870 -0.081 0.000 1.006 230 L CA -1.358 53.464 54.840 -0.030 0.000 0.818 230 L CB 2.034 44.065 42.059 -0.045 0.000 1.354 230 L HN -0.125 nan 8.230 nan 0.000 0.415 231 L N 0.201 121.412 121.223 -0.020 0.000 2.464 231 L HA 0.413 4.762 4.340 0.015 0.000 0.266 231 L C 0.883 177.802 176.870 0.080 0.000 0.965 231 L CA -0.043 54.789 54.840 -0.012 0.000 0.833 231 L CB 2.163 44.245 42.059 0.039 0.000 1.296 231 L HN 0.763 nan 8.230 nan 0.000 0.405 232 T N -0.033 114.515 114.554 -0.010 0.000 2.746 232 T HA 0.022 4.381 4.350 0.015 0.000 0.267 232 T C 0.759 175.682 174.700 0.370 0.000 1.039 232 T CA 1.241 63.427 62.100 0.143 0.000 1.142 232 T CB -0.269 68.632 68.868 0.054 0.000 0.866 232 T HN 0.594 nan 8.240 nan 0.000 0.444 233 S N 0.843 116.671 115.700 0.213 0.000 2.533 233 S HA 0.359 4.838 4.470 0.015 0.000 0.271 233 S C -0.899 173.576 174.600 -0.207 0.000 1.143 233 S CA -0.442 57.815 58.200 0.095 0.000 0.891 233 S CB 1.734 64.997 63.200 0.105 0.000 1.105 233 S HN 0.472 nan 8.310 nan 0.000 0.468 234 D N 3.646 123.674 120.400 -0.619 0.000 2.336 234 D HA -0.002 4.647 4.640 0.015 0.000 0.228 234 D C 1.450 177.648 176.300 -0.170 0.000 1.120 234 D CA -0.215 53.517 54.000 -0.447 0.000 0.839 234 D CB -0.084 40.337 40.800 -0.632 0.000 0.932 234 D HN 0.447 nan 8.370 nan 0.000 0.509 235 I N 1.185 121.693 120.570 -0.103 0.000 2.248 235 I HA -0.190 3.989 4.170 0.015 0.000 0.248 235 I C 0.377 176.488 176.117 -0.011 0.000 1.107 235 I CA 1.064 62.345 61.300 -0.031 0.000 1.373 235 I CB -0.220 37.780 38.000 0.001 0.000 1.055 235 I HN -0.126 nan 8.210 nan 0.000 0.418 236 D N 0.713 121.111 120.400 -0.003 0.000 2.336 236 D HA -0.033 4.616 4.640 0.015 0.000 0.249 236 D C 1.342 177.656 176.300 0.022 0.000 1.213 236 D CA 0.088 54.100 54.000 0.019 0.000 0.870 236 D CB 0.778 41.602 40.800 0.039 0.000 1.076 236 D HN 0.540 nan 8.370 nan 0.000 0.483 237 E N 3.594 123.806 120.200 0.021 0.000 2.284 237 E HA -0.274 4.085 4.350 0.015 0.000 0.200 237 E C 1.081 177.695 176.600 0.023 0.000 1.008 237 E CA 1.014 57.424 56.400 0.018 0.000 0.829 237 E CB 0.018 29.725 29.700 0.011 0.000 0.744 237 E HN 0.403 nan 8.360 nan 0.000 0.491 238 R N 0.230 120.756 120.500 0.044 0.000 2.235 238 R HA -0.037 4.312 4.340 0.015 0.000 0.213 238 R C 1.120 177.490 176.300 0.116 0.000 1.059 238 R CA 1.284 57.425 56.100 0.068 0.000 0.997 238 R CB 0.170 30.520 30.300 0.083 0.000 0.884 238 R HN 0.313 nan 8.270 nan 0.000 0.462 239 D N -0.148 120.316 120.400 0.106 0.000 2.355 239 D HA -0.045 4.604 4.640 0.015 0.000 0.206 239 D C 1.559 177.929 176.300 0.116 0.000 1.010 239 D CA 0.464 54.568 54.000 0.173 0.000 0.875 239 D CB 0.114 40.971 40.800 0.095 0.000 0.966 239 D HN 0.206 nan 8.370 nan 0.000 0.512 240 Q N 0.511 120.332 119.800 0.035 0.000 2.135 240 Q HA -0.109 4.240 4.340 0.015 0.000 0.204 240 Q C -0.720 175.266 176.000 -0.023 0.000 0.981 240 Q CA 1.207 57.037 55.803 0.045 0.000 0.856 240 Q CB -0.821 27.976 28.738 0.098 0.000 0.902 240 Q HN 0.278 nan 8.270 nan 0.000 0.425 241 P HA -0.147 nan 4.420 nan 0.000 0.223 241 P C 0.157 177.142 177.300 -0.526 0.000 1.144 241 P CA 1.208 64.058 63.100 -0.417 0.000 0.783 241 P CB -0.006 31.277 31.700 -0.695 0.000 0.771 242 F N -2.543 117.401 119.950 -0.010 0.000 2.721 242 F HA 0.109 4.645 4.527 0.016 0.000 0.301 242 F C 1.079 176.835 175.800 -0.075 0.000 1.096 242 F CA -0.272 57.709 58.000 -0.032 0.000 1.308 242 F CB -0.533 38.448 39.000 -0.032 0.000 1.086 242 F HN -0.385 nan 8.300 nan 0.000 0.587 243 V N 1.323 121.218 119.914 -0.033 0.000 2.614 243 V HA -0.002 4.127 4.120 0.015 0.000 0.291 243 V C 0.059 176.004 176.094 -0.250 0.000 1.049 243 V CA -0.332 61.819 62.300 -0.249 0.000 1.038 243 V CB 0.975 32.395 31.823 -0.673 0.000 0.980 243 V HN 0.009 nan 8.190 nan 0.000 0.481 244 D N 3.387 123.686 120.400 -0.168 0.000 2.564 244 D HA 0.170 4.819 4.640 0.015 0.000 0.226 244 D C 0.605 176.877 176.300 -0.046 0.000 1.149 244 D CA -0.217 53.748 54.000 -0.057 0.000 0.994 244 D CB 0.155 40.954 40.800 -0.002 0.000 1.029 244 D HN 0.506 nan 8.370 nan 0.000 0.517 245 Y N 1.157 121.508 120.300 0.085 0.000 2.333 245 Y HA -0.122 4.437 4.550 0.015 0.000 0.290 245 Y C 2.112 178.052 175.900 0.065 0.000 1.144 245 Y CA 0.897 59.053 58.100 0.093 0.000 1.228 245 Y CB 0.044 38.550 38.460 0.076 0.000 0.985 245 Y HN 0.404 nan 8.280 nan 0.000 0.542 246 E N -0.310 119.996 120.200 0.177 0.000 2.204 246 E HA -0.217 4.142 4.350 0.015 0.000 0.195 246 E C 2.376 179.021 176.600 0.075 0.000 0.990 246 E CA 0.914 57.377 56.400 0.107 0.000 0.821 246 E CB -0.247 29.499 29.700 0.076 0.000 0.750 246 E HN 0.510 nan 8.360 nan 0.000 0.477 247 A N 1.139 123.997 122.820 0.063 0.000 1.969 247 A HA -0.042 4.287 4.320 0.015 0.000 0.218 247 A C 2.179 179.776 177.584 0.021 0.000 1.169 247 A CA 1.714 53.772 52.037 0.034 0.000 0.635 247 A CB -0.477 18.537 19.000 0.023 0.000 0.810 247 A HN 0.335 nan 8.150 nan 0.000 0.445 248 G N -0.958 107.854 108.800 0.020 0.000 2.728 248 G HA2 0.285 4.254 3.960 0.015 0.000 0.223 248 G HA3 0.285 4.254 3.960 0.015 0.000 0.223 248 G C 0.757 175.642 174.900 -0.026 0.000 1.379 248 G CA -0.362 44.763 45.100 0.041 0.000 0.870 248 G HN 0.375 nan 8.290 nan 0.000 0.591 249 R N 0.738 121.181 120.500 -0.095 0.000 2.598 249 R HA 0.484 4.833 4.340 0.015 0.000 0.279 249 R C 0.122 176.344 176.300 -0.130 0.000 0.984 249 R CA -0.207 55.769 56.100 -0.207 0.000 0.999 249 R CB 1.455 31.542 30.300 -0.356 0.000 1.114 249 R HN 0.450 nan 8.270 nan 0.000 0.493 250 T N -1.588 112.892 114.554 -0.122 0.000 2.816 250 T HA 0.237 4.596 4.350 0.015 0.000 0.282 250 T C 1.365 175.973 174.700 -0.152 0.000 0.993 250 T CA -0.291 61.753 62.100 -0.093 0.000 0.994 250 T CB 1.450 70.299 68.868 -0.032 0.000 1.025 250 T HN 0.604 nan 8.240 nan 0.000 0.529 251 A N 0.798 123.543 122.820 -0.125 0.000 2.076 251 A HA -0.059 4.270 4.320 0.015 0.000 0.220 251 A C 2.063 179.525 177.584 -0.202 0.000 1.160 251 A CA 1.367 53.324 52.037 -0.134 0.000 0.653 251 A CB -0.655 18.290 19.000 -0.091 0.000 0.801 251 A HN 0.921 nan 8.150 nan 0.000 0.455 252 E N -1.507 118.504 120.200 -0.315 0.000 2.481 252 E HA 0.295 4.654 4.350 0.015 0.000 0.198 252 E C 0.964 177.137 176.600 -0.712 0.000 1.027 252 E CA 0.741 56.846 56.400 -0.491 0.000 0.900 252 E CB -0.571 28.802 29.700 -0.545 0.000 0.993 252 E HN 1.011 nan 8.360 nan 0.000 0.482 253 G N 0.854 109.336 108.800 -0.530 0.000 2.163 253 G HA2 -0.215 3.754 3.960 0.015 0.000 0.213 253 G HA3 -0.215 3.754 3.960 0.015 0.000 0.213 253 G C -0.257 174.452 174.900 -0.319 0.000 0.991 253 G CA -0.197 44.666 45.100 -0.395 0.000 0.653 253 G HN 0.138 nan 8.290 nan 0.000 0.518 254 F N 0.271 120.135 119.950 -0.143 0.000 2.380 254 F HA 0.723 5.259 4.527 0.015 0.000 0.325 254 F C 0.876 176.554 175.800 -0.203 0.000 1.136 254 F CA -1.586 56.359 58.000 -0.091 0.000 1.171 254 F CB 0.275 39.265 39.000 -0.018 0.000 1.230 254 F HN 0.047 nan 8.300 nan 0.000 0.554 255 Y N 0.125 120.539 120.300 0.190 0.000 2.376 255 Y HA 0.397 4.956 4.550 0.015 0.000 0.325 255 Y C 0.167 176.079 175.900 0.020 0.000 1.199 255 Y CA -0.632 57.501 58.100 0.054 0.000 1.206 255 Y CB 0.907 39.365 38.460 -0.003 0.000 1.229 255 Y HN 0.454 nan 8.280 nan 0.000 0.480 256 Q N 1.233 121.102 119.800 0.115 0.000 2.257 256 Q HA 0.638 4.987 4.340 0.015 0.000 0.255 256 Q C -1.520 174.495 176.000 0.025 0.000 0.920 256 Q CA -0.493 55.341 55.803 0.052 0.000 0.927 256 Q CB 1.448 30.201 28.738 0.026 0.000 1.229 256 Q HN 0.531 nan 8.270 nan 0.000 0.433 257 V N 3.521 123.449 119.914 0.024 0.000 2.735 257 V HA 0.321 4.450 4.120 0.015 0.000 0.310 257 V C -0.713 175.398 176.094 0.029 0.000 1.061 257 V CA -0.929 61.388 62.300 0.028 0.000 0.913 257 V CB 2.109 33.943 31.823 0.019 0.000 1.005 257 V HN 0.666 nan 8.190 nan 0.000 0.428 258 K N 4.446 124.890 120.400 0.073 0.000 2.338 258 K HA 0.151 4.480 4.320 0.015 0.000 0.290 258 K C 0.164 176.760 176.600 -0.007 0.000 1.069 258 K CA -0.276 56.051 56.287 0.066 0.000 0.941 258 K CB 0.228 32.816 32.500 0.147 0.000 1.023 258 K HN 0.860 nan 8.250 nan 0.000 0.477 259 N N 3.251 121.925 118.700 -0.043 0.000 2.366 259 N HA 0.535 5.284 4.740 0.015 0.000 0.277 259 N C 0.283 175.736 175.510 -0.095 0.000 1.275 259 N CA 0.386 53.377 53.050 -0.099 0.000 0.964 259 N CB 0.712 39.148 38.487 -0.084 0.000 1.167 259 N HN 0.711 nan 8.380 nan 0.000 0.568 260 G N -1.438 107.292 108.800 -0.117 0.000 2.373 260 G HA2 -0.146 3.823 3.960 0.015 0.000 0.634 260 G HA3 -0.146 3.823 3.960 0.015 0.000 0.634 260 G C 0.143 174.978 174.900 -0.108 0.000 1.267 260 G CA -0.232 44.814 45.100 -0.090 0.000 1.008 260 G HN 0.815 nan 8.290 nan 0.000 0.497 261 I N 0.380 120.917 120.570 -0.055 0.000 2.546 261 I HA 0.024 4.203 4.170 0.015 0.000 0.255 261 I C 2.318 178.433 176.117 -0.003 0.000 1.163 261 I CA 2.001 63.290 61.300 -0.017 0.000 1.457 261 I CB -0.179 37.845 38.000 0.040 0.000 1.092 261 I HN 0.731 nan 8.210 nan 0.000 0.434 262 E N 1.324 121.510 120.200 -0.024 0.000 2.017 262 E HA -0.185 4.174 4.350 0.015 0.000 0.193 262 E C -0.723 175.778 176.600 -0.165 0.000 0.997 262 E CA 1.670 58.080 56.400 0.017 0.000 0.804 262 E CB -1.009 28.791 29.700 0.167 0.000 0.757 262 E HN 0.490 nan 8.360 nan 0.000 0.448 263 P HA -0.121 nan 4.420 nan 0.000 0.218 263 P C 1.122 178.205 177.300 -0.362 0.000 1.149 263 P CA 1.078 63.599 63.100 -0.964 0.000 0.817 263 P CB -0.097 30.860 31.700 -1.239 0.000 0.785 264 C N -0.528 118.651 119.300 -0.202 0.000 2.413 264 C HA -0.099 4.370 4.460 0.015 0.000 0.276 264 C C 2.893 177.977 174.990 0.155 0.000 1.248 264 C CA 0.509 59.502 59.018 -0.042 0.000 1.742 264 C CB -1.736 25.966 27.740 -0.063 0.000 2.017 264 C HN 0.159 nan 8.230 nan 0.000 0.481 265 I N 1.337 122.007 120.570 0.165 0.000 2.202 265 I HA -0.185 3.994 4.170 0.015 0.000 0.242 265 I C 2.774 178.924 176.117 0.054 0.000 1.091 265 I CA 1.601 62.988 61.300 0.144 0.000 1.368 265 I CB -0.584 37.476 38.000 0.100 0.000 1.058 265 I HN 0.263 nan 8.210 nan 0.000 0.410 266 A N 0.791 123.639 122.820 0.048 0.000 1.883 266 A HA -0.226 4.103 4.320 0.015 0.000 0.217 266 A C 2.409 179.959 177.584 -0.057 0.000 1.186 266 A CA 1.662 53.734 52.037 0.059 0.000 0.624 266 A CB -0.604 18.519 19.000 0.206 0.000 0.822 266 A HN 0.307 nan 8.150 nan 0.000 0.444 267 R N -0.738 119.654 120.500 -0.179 0.000 2.066 267 R HA -0.061 4.288 4.340 0.015 0.000 0.232 267 R C 2.575 178.489 176.300 -0.645 0.000 1.131 267 R CA 1.192 56.966 56.100 -0.544 0.000 0.955 267 R CB -0.542 29.443 30.300 -0.524 0.000 0.851 267 R HN 0.510 nan 8.270 nan 0.000 0.432 268 A N 1.386 124.109 122.820 -0.162 0.000 1.892 268 A HA -0.203 4.126 4.320 0.015 0.000 0.218 268 A C 2.166 179.765 177.584 0.024 0.000 1.188 268 A CA 1.555 53.634 52.037 0.071 0.000 0.631 268 A CB -0.632 18.515 19.000 0.245 0.000 0.822 268 A HN 0.229 nan 8.150 nan 0.000 0.447 269 I N -0.570 120.006 120.570 0.010 0.000 2.315 269 I HA -0.246 3.933 4.170 0.015 0.000 0.248 269 I C 2.879 179.072 176.117 0.127 0.000 1.117 269 I CA 0.984 62.347 61.300 0.105 0.000 1.404 269 I CB -0.234 37.836 38.000 0.116 0.000 1.071 269 I HN 0.371 nan 8.210 nan 0.000 0.419 270 A N 0.029 122.881 122.820 0.053 0.000 1.929 270 A HA -0.165 4.164 4.320 0.015 0.000 0.216 270 A C 2.045 179.825 177.584 0.326 0.000 1.176 270 A CA 1.192 53.313 52.037 0.140 0.000 0.628 270 A CB -0.656 18.382 19.000 0.064 0.000 0.816 270 A HN 0.365 nan 8.150 nan 0.000 0.444 271 Y N -0.086 120.337 120.300 0.205 0.000 2.373 271 Y HA 0.088 4.647 4.550 0.015 0.000 0.293 271 Y C 2.821 178.815 175.900 0.156 0.000 1.129 271 Y CA -0.183 58.060 58.100 0.239 0.000 1.226 271 Y CB -1.274 37.325 38.460 0.231 0.000 1.000 271 Y HN 0.333 nan 8.280 nan 0.000 0.549 272 A N 1.020 123.918 122.820 0.130 0.000 1.892 272 A HA -0.186 4.143 4.320 0.015 0.000 0.218 272 A C -0.119 177.326 177.584 -0.232 0.000 1.188 272 A CA 1.831 53.777 52.037 -0.152 0.000 0.631 272 A CB -1.823 16.799 19.000 -0.630 0.000 0.822 272 A HN 0.290 nan 8.150 nan 0.000 0.447 273 P HA -0.058 nan 4.420 nan 0.000 0.234 273 P C -0.060 176.927 177.300 -0.522 0.000 1.167 273 P CA 0.892 63.704 63.100 -0.480 0.000 0.763 273 P CB -0.133 31.142 31.700 -0.709 0.000 0.835 274 Y N -1.386 118.927 120.300 0.021 0.000 2.584 274 Y HA 0.244 4.803 4.550 0.015 0.000 0.254 274 Y C 1.241 177.148 175.900 0.012 0.000 1.177 274 Y CA -0.788 57.311 58.100 -0.002 0.000 1.216 274 Y CB -0.349 38.098 38.460 -0.022 0.000 1.172 274 Y HN 0.088 nan 8.280 nan 0.000 0.529 275 C N -3.426 115.963 119.300 0.148 0.000 3.323 275 C HA 0.523 4.992 4.460 0.015 0.000 0.324 275 C C 0.526 175.622 174.990 0.176 0.000 1.428 275 C CA -0.709 58.411 59.018 0.170 0.000 1.368 275 C CB 1.851 29.715 27.740 0.207 0.000 1.731 275 C HN 0.212 nan 8.230 nan 0.000 0.455 276 D N 0.100 120.630 120.400 0.217 0.000 2.379 276 D HA 0.266 4.916 4.640 0.015 0.000 0.218 276 D C -0.115 176.331 176.300 0.243 0.000 1.006 276 D CA 1.008 55.168 54.000 0.266 0.000 0.893 276 D CB 0.374 41.371 40.800 0.328 0.000 1.019 276 D HN 0.441 nan 8.370 nan 0.000 0.503 277 L N 0.559 121.925 121.223 0.239 0.000 2.388 277 L HA 0.443 4.792 4.340 0.015 0.000 0.264 277 L C -0.652 176.407 176.870 0.315 0.000 0.998 277 L CA -0.520 54.470 54.840 0.250 0.000 0.817 277 L CB 3.034 45.239 42.059 0.243 0.000 1.338 277 L HN -0.251 nan 8.230 nan 0.000 0.414 278 I N 1.310 122.088 120.570 0.347 0.000 2.441 278 I HA 0.390 4.569 4.170 0.015 0.000 0.295 278 I C -1.497 174.974 176.117 0.590 0.000 0.994 278 I CA -0.326 61.240 61.300 0.444 0.000 1.144 278 I CB 1.766 40.004 38.000 0.396 0.000 1.314 278 I HN 0.581 nan 8.210 nan 0.000 0.445 279 W N 9.077 130.576 121.300 0.331 0.000 2.647 279 W HA 0.483 5.153 4.660 0.016 0.000 0.328 279 W C -1.439 175.118 176.519 0.064 0.000 1.018 279 W CA -1.771 55.712 57.345 0.229 0.000 1.245 279 W CB 1.439 31.020 29.460 0.201 0.000 1.356 279 W HN 0.328 nan 8.180 nan 0.000 0.443 280 M N 6.044 125.693 119.600 0.082 0.000 2.069 280 M HA 0.213 4.702 4.480 0.015 0.000 0.349 280 M C 0.073 176.189 176.300 -0.306 0.000 1.194 280 M CA -0.385 54.671 55.300 -0.406 0.000 1.081 280 M CB 0.607 32.524 32.600 -1.137 0.000 1.500 280 M HN 0.564 nan 8.290 nan 0.000 0.438 281 E N 3.898 123.793 120.200 -0.507 0.000 2.376 281 E HA 0.159 4.518 4.350 0.015 0.000 0.266 281 E C -1.251 175.183 176.600 -0.276 0.000 1.009 281 E CA 0.442 56.607 56.400 -0.391 0.000 0.902 281 E CB 0.818 30.191 29.700 -0.545 0.000 0.972 281 E HN 0.647 nan 8.360 nan 0.000 0.439 282 T N 2.643 117.050 114.554 -0.246 0.000 2.952 282 T HA 0.326 4.685 4.350 0.015 0.000 0.305 282 T C 0.370 174.931 174.700 -0.231 0.000 1.064 282 T CA -0.053 61.894 62.100 -0.255 0.000 1.008 282 T CB 0.864 69.557 68.868 -0.291 0.000 1.078 282 T HN 0.466 nan 8.240 nan 0.000 0.459 283 S N 2.836 118.426 115.700 -0.183 0.000 2.524 283 S HA 0.176 4.655 4.470 0.015 0.000 0.216 283 S C 0.443 174.908 174.600 -0.225 0.000 0.987 283 S CA -0.225 57.883 58.200 -0.153 0.000 0.909 283 S CB -0.283 62.869 63.200 -0.080 0.000 0.781 283 S HN 0.742 nan 8.310 nan 0.000 0.521 284 K N 1.738 121.962 120.400 -0.292 0.000 2.478 284 K HA 0.487 4.816 4.320 0.015 0.000 0.236 284 K C -3.380 172.885 176.600 -0.558 0.000 1.021 284 K CA -2.116 53.911 56.287 -0.433 0.000 1.010 284 K CB 0.814 33.200 32.500 -0.190 0.000 1.331 284 K HN -0.051 nan 8.250 nan 0.000 0.470 285 P HA -0.013 nan 4.420 nan 0.000 0.262 285 P C -0.968 176.124 177.300 -0.348 0.000 1.199 285 P CA 0.418 63.148 63.100 -0.617 0.000 0.763 285 P CB 0.413 31.290 31.700 -1.372 0.000 0.790 286 D N 3.243 123.677 120.400 0.057 0.000 2.452 286 D HA 0.078 4.727 4.640 0.015 0.000 0.226 286 D C 0.876 177.193 176.300 0.029 0.000 1.366 286 D CA -0.365 53.657 54.000 0.037 0.000 0.986 286 D CB 1.093 41.871 40.800 -0.037 0.000 1.420 286 D HN 0.050 nan 8.370 nan 0.000 0.583 287 L N 2.225 123.453 121.223 0.008 0.000 2.127 287 L HA -0.132 4.217 4.340 0.015 0.000 0.211 287 L C 2.509 179.337 176.870 -0.069 0.000 1.089 287 L CA 1.614 56.368 54.840 -0.143 0.000 0.757 287 L CB -0.243 41.724 42.059 -0.153 0.000 0.899 287 L HN 0.449 nan 8.230 nan 0.000 0.434 288 A N -0.390 122.419 122.820 -0.019 0.000 1.873 288 A HA -0.269 4.060 4.320 0.015 0.000 0.215 288 A C 2.276 179.875 177.584 0.025 0.000 1.186 288 A CA 1.718 53.756 52.037 0.001 0.000 0.616 288 A CB -0.564 18.440 19.000 0.006 0.000 0.823 288 A HN 0.463 nan 8.150 nan 0.000 0.442 289 Q N -0.478 119.340 119.800 0.029 0.000 2.084 289 Q HA -0.124 4.225 4.340 0.015 0.000 0.202 289 Q C 2.122 178.195 176.000 0.122 0.000 0.978 289 Q CA 1.679 57.517 55.803 0.059 0.000 0.844 289 Q CB -0.375 28.381 28.738 0.030 0.000 0.898 289 Q HN 0.585 nan 8.270 nan 0.000 0.426 290 A N 0.991 123.867 122.820 0.093 0.000 1.940 290 A HA -0.233 4.097 4.320 0.015 0.000 0.219 290 A C 2.076 179.825 177.584 0.275 0.000 1.176 290 A CA 1.653 53.788 52.037 0.163 0.000 0.631 290 A CB -0.607 18.273 19.000 -0.201 0.000 0.814 290 A HN 0.447 nan 8.150 nan 0.000 0.446 291 R N -0.709 119.865 120.500 0.125 0.000 2.073 291 R HA -0.029 4.320 4.340 0.015 0.000 0.229 291 R C 2.369 178.715 176.300 0.076 0.000 1.120 291 R CA 1.245 57.395 56.100 0.083 0.000 0.967 291 R CB -0.216 30.100 30.300 0.026 0.000 0.862 291 R HN 0.494 nan 8.270 nan 0.000 0.436 292 R N -0.700 119.858 120.500 0.096 0.000 2.075 292 R HA -0.135 4.214 4.340 0.015 0.000 0.232 292 R C 2.113 178.479 176.300 0.109 0.000 1.126 292 R CA 1.654 57.804 56.100 0.084 0.000 0.963 292 R CB -0.391 29.961 30.300 0.087 0.000 0.858 292 R HN 0.218 nan 8.270 nan 0.000 0.435 293 F N 1.272 121.243 119.950 0.035 0.000 2.084 293 F HA -0.123 4.414 4.527 0.015 0.000 0.296 293 F C 2.239 178.018 175.800 -0.035 0.000 1.111 293 F CA 1.371 59.394 58.000 0.038 0.000 1.224 293 F CB -0.520 38.550 39.000 0.116 0.000 0.991 293 F HN -0.025 nan 8.300 nan 0.000 0.471 294 A N 0.039 122.798 122.820 -0.102 0.000 1.883 294 A HA -0.234 4.095 4.320 0.015 0.000 0.217 294 A C 2.155 179.407 177.584 -0.552 0.000 1.186 294 A CA 2.054 53.806 52.037 -0.476 0.000 0.624 294 A CB -1.001 17.796 19.000 -0.339 0.000 0.822 294 A HN 0.568 nan 8.150 nan 0.000 0.444 295 E N -0.622 119.434 120.200 -0.240 0.000 2.106 295 E HA -0.028 4.331 4.350 0.015 0.000 0.192 295 E C 2.283 178.813 176.600 -0.116 0.000 0.984 295 E CA 0.780 57.103 56.400 -0.127 0.000 0.806 295 E CB -0.217 29.458 29.700 -0.042 0.000 0.750 295 E HN 0.628 nan 8.360 nan 0.000 0.458 296 A N 0.654 123.388 122.820 -0.144 0.000 1.897 296 A HA -0.111 4.218 4.320 0.015 0.000 0.215 296 A C 2.444 179.936 177.584 -0.153 0.000 1.181 296 A CA 0.911 52.881 52.037 -0.112 0.000 0.620 296 A CB -0.552 18.400 19.000 -0.080 0.000 0.821 296 A HN 0.106 nan 8.150 nan 0.000 0.443 297 V N -0.042 119.678 119.914 -0.324 0.000 2.295 297 V HA -0.255 3.874 4.120 0.015 0.000 0.246 297 V C 2.410 178.488 176.094 -0.028 0.000 1.049 297 V CA 2.208 64.348 62.300 -0.268 0.000 1.024 297 V CB -1.099 30.395 31.823 -0.549 0.000 0.648 297 V HN 0.652 nan 8.190 nan 0.000 0.447 298 H N -0.130 118.877 119.070 -0.106 0.000 2.491 298 H HA -0.067 4.498 4.556 0.015 0.000 0.290 298 H C 2.192 177.491 175.328 -0.049 0.000 1.050 298 H CA 1.232 57.246 56.048 -0.057 0.000 1.309 298 H CB -0.214 29.506 29.762 -0.071 0.000 1.392 298 H HN 0.420 nan 8.280 nan 0.000 0.554 299 K N 0.499 120.932 120.400 0.056 0.000 2.032 299 K HA -0.093 4.237 4.320 0.015 0.000 0.209 299 K C 2.201 178.780 176.600 -0.035 0.000 1.048 299 K CA 1.299 57.589 56.287 0.005 0.000 0.927 299 K CB 0.046 32.539 32.500 -0.012 0.000 0.712 299 K HN 0.224 nan 8.250 nan 0.000 0.441 300 A N -0.332 122.457 122.820 -0.052 0.000 1.975 300 A HA -0.028 4.301 4.320 0.015 0.000 0.215 300 A C 0.272 177.596 177.584 -0.433 0.000 1.170 300 A CA 0.779 52.700 52.037 -0.193 0.000 0.656 300 A CB -0.000 18.925 19.000 -0.125 0.000 0.821 300 A HN 0.347 nan 8.150 nan 0.000 0.449 301 H N -0.559 118.528 119.070 0.028 0.000 2.607 301 H HA 0.253 4.819 4.556 0.015 0.000 0.248 301 H C -2.969 172.378 175.328 0.032 0.000 1.355 301 H CA -2.087 53.981 56.048 0.035 0.000 1.524 301 H CB 0.318 30.108 29.762 0.047 0.000 1.563 301 H HN 0.174 nan 8.280 nan 0.000 0.509 302 P HA -0.029 nan 4.420 nan 0.000 0.262 302 P C 1.214 178.412 177.300 -0.170 0.000 1.182 302 P CA 1.345 64.397 63.100 -0.080 0.000 0.761 302 P CB 0.562 32.227 31.700 -0.058 0.000 0.795 303 G N 1.661 110.170 108.800 -0.485 0.000 2.189 303 G HA2 -0.316 3.654 3.960 0.015 0.000 0.267 303 G HA3 -0.316 3.654 3.960 0.015 0.000 0.267 303 G C 0.380 175.142 174.900 -0.230 0.000 0.975 303 G CA 0.163 45.026 45.100 -0.396 0.000 0.644 303 G HN 0.634 nan 8.290 nan 0.000 0.537 304 K N 0.985 121.328 120.400 -0.095 0.000 2.466 304 K HA 0.327 4.657 4.320 0.015 0.000 0.278 304 K C 1.026 177.703 176.600 0.129 0.000 1.048 304 K CA -0.063 56.283 56.287 0.099 0.000 1.088 304 K CB -0.205 32.407 32.500 0.188 0.000 0.884 304 K HN 0.350 nan 8.250 nan 0.000 0.478 305 L N 5.655 126.915 121.223 0.062 0.000 2.490 305 L HA 0.108 4.458 4.340 0.015 0.000 0.274 305 L C 0.162 177.101 176.870 0.116 0.000 1.201 305 L CA 0.293 55.154 54.840 0.035 0.000 0.869 305 L CB 0.006 42.051 42.059 -0.023 0.000 1.123 305 L HN 0.477 nan 8.230 nan 0.000 0.484 306 L N 2.600 123.885 121.223 0.104 0.000 2.333 306 L HA 0.901 5.250 4.340 0.015 0.000 0.263 306 L C -0.338 176.750 176.870 0.363 0.000 1.014 306 L CA -0.735 54.221 54.840 0.193 0.000 0.820 306 L CB 2.000 44.005 42.059 -0.091 0.000 1.352 306 L HN 0.689 nan 8.230 nan 0.000 0.421 307 A N 0.789 123.921 122.820 0.520 0.000 2.413 307 A HA 0.779 5.108 4.320 0.015 0.000 0.307 307 A C -2.100 175.683 177.584 0.331 0.000 1.087 307 A CA -0.396 51.915 52.037 0.456 0.000 0.750 307 A CB 1.654 20.899 19.000 0.409 0.000 1.296 307 A HN 0.616 nan 8.150 nan 0.000 0.423 308 Y N 1.191 121.362 120.300 -0.214 0.000 2.386 308 Y HA 0.416 4.975 4.550 0.015 0.000 0.334 308 Y C -0.151 175.119 175.900 -1.050 0.000 1.002 308 Y CA -0.674 57.107 58.100 -0.531 0.000 1.068 308 Y CB 1.765 39.869 38.460 -0.593 0.000 1.203 308 Y HN 0.869 nan 8.280 nan 0.000 0.443 309 N N 3.757 121.685 118.700 -1.287 0.000 2.422 309 N HA 0.326 5.076 4.740 0.015 0.000 0.264 309 N C -1.349 173.795 175.510 -0.611 0.000 1.063 309 N CA -0.503 51.788 53.050 -1.265 0.000 0.959 309 N CB 0.829 38.949 38.487 -0.612 0.000 1.087 309 N HN 0.421 nan 8.380 nan 0.000 0.483 310 C N 2.757 121.840 119.300 -0.363 0.000 2.158 310 C HA 0.259 4.728 4.460 0.015 0.000 0.350 310 C C 1.058 176.124 174.990 0.126 0.000 1.064 310 C CA -0.784 58.276 59.018 0.069 0.000 1.507 310 C CB -1.334 26.429 27.740 0.039 0.000 1.934 310 C HN 0.870 nan 8.230 nan 0.000 0.479 311 S N 4.481 120.236 115.700 0.092 0.000 2.784 311 S HA -0.022 4.457 4.470 0.015 0.000 0.322 311 S C -1.040 173.733 174.600 0.287 0.000 1.234 311 S CA -0.218 58.029 58.200 0.079 0.000 1.064 311 S CB 0.533 63.694 63.200 -0.065 0.000 0.787 311 S HN 0.597 nan 8.310 nan 0.000 0.506 312 P HA -0.030 nan 4.420 nan 0.000 0.218 312 P C 1.588 178.923 177.300 0.058 0.000 1.152 312 P CA 1.037 64.194 63.100 0.094 0.000 0.826 312 P CB -0.123 31.598 31.700 0.035 0.000 0.790 313 S N -0.880 114.846 115.700 0.044 0.000 2.402 313 S HA -0.114 4.366 4.470 0.015 0.000 0.229 313 S C 0.745 175.355 174.600 0.017 0.000 1.021 313 S CA 0.014 58.227 58.200 0.022 0.000 0.974 313 S CB -1.644 61.564 63.200 0.014 0.000 0.800 313 S HN 0.022 nan 8.310 nan 0.000 0.484 314 F N 4.135 123.986 119.950 -0.164 0.000 2.612 314 F HA 0.118 4.654 4.527 0.015 0.000 0.389 314 F C 0.611 176.213 175.800 -0.329 0.000 1.055 314 F CA -0.713 57.080 58.000 -0.346 0.000 1.232 314 F CB -0.165 38.442 39.000 -0.655 0.000 1.044 314 F HN 0.196 nan 8.300 nan 0.000 0.560 315 N N 5.941 124.138 118.700 -0.838 0.000 2.466 315 N HA -0.011 4.738 4.740 0.015 0.000 0.263 315 N C 0.392 175.417 175.510 -0.808 0.000 1.178 315 N CA -0.416 52.270 53.050 -0.608 0.000 0.983 315 N CB 0.259 38.479 38.487 -0.445 0.000 1.331 315 N HN 0.728 nan 8.380 nan 0.000 0.500 316 W N 2.769 123.823 121.300 -0.410 0.000 2.335 316 W HA -0.142 4.527 4.660 0.016 0.000 0.311 316 W C 2.386 178.788 176.519 -0.194 0.000 1.213 316 W CA 0.737 57.960 57.345 -0.204 0.000 1.274 316 W CB -0.105 29.306 29.460 -0.081 0.000 1.148 316 W HN 0.504 nan 8.180 nan 0.000 0.498 317 K N 1.107 121.522 120.400 0.025 0.000 2.097 317 K HA -0.196 4.133 4.320 0.015 0.000 0.205 317 K C 2.108 178.665 176.600 -0.071 0.000 1.050 317 K CA 1.704 57.983 56.287 -0.013 0.000 0.938 317 K CB -0.288 32.198 32.500 -0.024 0.000 0.718 317 K HN 0.020 nan 8.250 nan 0.000 0.442 318 K N -0.082 120.231 120.400 -0.144 0.000 2.103 318 K HA -0.069 4.260 4.320 0.015 0.000 0.204 318 K C 1.189 177.689 176.600 -0.167 0.000 1.052 318 K CA 1.322 57.518 56.287 -0.151 0.000 0.945 318 K CB 0.079 32.473 32.500 -0.177 0.000 0.722 318 K HN 0.161 nan 8.250 nan 0.000 0.443 319 N N 0.189 118.727 118.700 -0.269 0.000 2.392 319 N HA 0.103 4.852 4.740 0.015 0.000 0.177 319 N C -0.069 175.418 175.510 -0.039 0.000 1.066 319 N CA 0.483 53.405 53.050 -0.213 0.000 0.895 319 N CB 0.555 38.752 38.487 -0.482 0.000 0.988 319 N HN 0.140 nan 8.380 nan 0.000 0.457 320 L N 0.995 122.210 121.223 -0.013 0.000 2.434 320 L HA 0.267 4.616 4.340 0.015 0.000 0.260 320 L C -0.723 176.174 176.870 0.045 0.000 0.983 320 L CA -1.139 53.735 54.840 0.056 0.000 0.820 320 L CB 2.519 44.654 42.059 0.126 0.000 1.361 320 L HN -0.006 nan 8.230 nan 0.000 0.410 321 D N -0.200 120.228 120.400 0.046 0.000 2.344 321 D HA 0.016 4.665 4.640 0.015 0.000 0.244 321 D C -0.116 176.214 176.300 0.049 0.000 1.134 321 D CA -0.428 53.593 54.000 0.036 0.000 0.930 321 D CB 1.487 42.303 40.800 0.027 0.000 1.175 321 D HN 0.427 nan 8.370 nan 0.000 0.437 322 D N 0.758 121.177 120.400 0.032 0.000 2.178 322 D HA -0.129 4.520 4.640 0.015 0.000 0.201 322 D C 1.930 178.250 176.300 0.033 0.000 0.980 322 D CA 1.606 55.623 54.000 0.028 0.000 0.842 322 D CB -0.357 40.450 40.800 0.011 0.000 0.948 322 D HN 0.605 nan 8.370 nan 0.000 0.472 323 A N 0.344 123.184 122.820 0.032 0.000 1.930 323 A HA -0.136 4.193 4.320 0.015 0.000 0.217 323 A C 2.364 179.979 177.584 0.050 0.000 1.175 323 A CA 1.837 53.893 52.037 0.032 0.000 0.627 323 A CB -0.709 18.306 19.000 0.024 0.000 0.815 323 A HN 0.196 nan 8.150 nan 0.000 0.443 324 T N 0.300 114.899 114.554 0.074 0.000 2.770 324 T HA -0.053 4.307 4.350 0.015 0.000 0.263 324 T C 1.812 176.619 174.700 0.179 0.000 1.039 324 T CA 1.408 63.582 62.100 0.123 0.000 1.142 324 T CB -0.407 68.541 68.868 0.135 0.000 0.868 324 T HN 0.404 nan 8.240 nan 0.000 0.435 325 I N 1.601 122.259 120.570 0.147 0.000 2.151 325 I HA -0.260 3.919 4.170 0.015 0.000 0.243 325 I C 2.895 179.047 176.117 0.058 0.000 1.080 325 I CA 1.347 62.718 61.300 0.119 0.000 1.339 325 I CB -0.475 37.576 38.000 0.085 0.000 1.039 325 I HN 0.205 nan 8.210 nan 0.000 0.409 326 A N 1.368 124.213 122.820 0.041 0.000 1.902 326 A HA -0.237 4.093 4.320 0.015 0.000 0.217 326 A C 2.293 179.891 177.584 0.023 0.000 1.181 326 A CA 2.112 54.159 52.037 0.016 0.000 0.623 326 A CB -0.506 18.501 19.000 0.012 0.000 0.818 326 A HN 0.590 nan 8.150 nan 0.000 0.443 327 K N -2.178 118.246 120.400 0.041 0.000 2.379 327 K HA 0.122 4.451 4.320 0.015 0.000 0.194 327 K C 1.612 178.195 176.600 -0.027 0.000 1.031 327 K CA 0.411 56.702 56.287 0.006 0.000 1.037 327 K CB -0.352 32.147 32.500 -0.001 0.000 0.824 327 K HN 0.224 nan 8.250 nan 0.000 0.516 328 F N 3.054 122.933 119.950 -0.120 0.000 2.063 328 F HA -0.277 4.259 4.527 0.015 0.000 0.298 328 F C 2.337 177.955 175.800 -0.304 0.000 1.109 328 F CA 2.065 59.969 58.000 -0.160 0.000 1.212 328 F CB -0.088 38.875 39.000 -0.062 0.000 0.973 328 F HN 0.102 nan 8.300 nan 0.000 0.480 329 Q N -0.567 119.082 119.800 -0.253 0.000 2.119 329 Q HA -0.195 4.154 4.340 0.015 0.000 0.201 329 Q C 2.460 177.872 176.000 -0.979 0.000 0.972 329 Q CA 1.217 56.635 55.803 -0.641 0.000 0.847 329 Q CB -0.349 28.044 28.738 -0.574 0.000 0.903 329 Q HN 0.430 nan 8.270 nan 0.000 0.433 330 R N 0.677 120.816 120.500 -0.601 0.000 2.091 330 R HA -0.167 4.183 4.340 0.015 0.000 0.238 330 R C 1.883 178.022 176.300 -0.267 0.000 1.136 330 R CA 1.259 57.168 56.100 -0.318 0.000 0.959 330 R CB 0.158 30.427 30.300 -0.051 0.000 0.856 330 R HN 0.216 nan 8.270 nan 0.000 0.437 331 E N 0.707 120.727 120.200 -0.300 0.000 2.047 331 E HA -0.172 4.187 4.350 0.015 0.000 0.191 331 E C 2.178 178.597 176.600 -0.302 0.000 0.987 331 E CA 0.862 57.106 56.400 -0.260 0.000 0.799 331 E CB -0.346 29.191 29.700 -0.272 0.000 0.752 331 E HN 0.375 nan 8.360 nan 0.000 0.449 332 L N 0.513 121.432 121.223 -0.508 0.000 2.043 332 L HA -0.193 4.156 4.340 0.015 0.000 0.212 332 L C 2.519 179.324 176.870 -0.107 0.000 1.075 332 L CA 1.534 56.125 54.840 -0.416 0.000 0.752 332 L CB -1.018 40.566 42.059 -0.791 0.000 0.891 332 L HN 0.222 nan 8.230 nan 0.000 0.432 333 G N -0.376 108.286 108.800 -0.229 0.000 2.491 333 G HA2 -0.321 3.649 3.960 0.015 0.000 0.218 333 G HA3 -0.321 3.649 3.960 0.015 0.000 0.218 333 G C 1.733 176.659 174.900 0.043 0.000 1.180 333 G CA 0.954 46.056 45.100 0.005 0.000 0.774 333 G HN 0.500 nan 8.290 nan 0.000 0.562 334 A N 0.314 123.135 122.820 0.002 0.000 2.024 334 A HA 0.027 4.357 4.320 0.015 0.000 0.220 334 A C 2.393 179.978 177.584 0.002 0.000 1.164 334 A CA 1.794 53.834 52.037 0.005 0.000 0.643 334 A CB -0.337 18.655 19.000 -0.013 0.000 0.806 334 A HN 0.426 nan 8.150 nan 0.000 0.451 335 M N -1.648 117.954 119.600 0.003 0.000 2.619 335 M HA 0.143 4.633 4.480 0.015 0.000 0.251 335 M C 1.310 177.578 176.300 -0.053 0.000 1.106 335 M CA 0.942 56.243 55.300 0.003 0.000 1.086 335 M CB 0.239 32.874 32.600 0.058 0.000 1.465 335 M HN 0.636 nan 8.290 nan 0.000 0.506 336 G N -0.486 108.288 108.800 -0.044 0.000 2.154 336 G HA2 -0.223 3.747 3.960 0.015 0.000 0.186 336 G HA3 -0.223 3.747 3.960 0.015 0.000 0.186 336 G C -0.506 174.293 174.900 -0.167 0.000 1.000 336 G CA -0.770 44.292 45.100 -0.063 0.000 0.664 336 G HN 0.412 nan 8.290 nan 0.000 0.513 337 Y N 1.488 121.808 120.300 0.035 0.000 2.627 337 Y HA 0.453 5.012 4.550 0.015 0.000 0.347 337 Y C 1.526 177.469 175.900 0.071 0.000 1.099 337 Y CA -0.451 57.676 58.100 0.045 0.000 1.408 337 Y CB 0.942 39.372 38.460 -0.050 0.000 1.247 337 Y HN -0.057 nan 8.280 nan 0.000 0.506 338 K N 2.052 122.578 120.400 0.209 0.000 2.361 338 K HA 0.088 4.417 4.320 0.015 0.000 0.194 338 K C -0.504 176.268 176.600 0.287 0.000 1.032 338 K CA 0.221 56.621 56.287 0.188 0.000 1.048 338 K CB 0.407 32.934 32.500 0.045 0.000 0.842 338 K HN 0.433 nan 8.250 nan 0.000 0.526 339 F N 1.942 121.992 119.950 0.166 0.000 2.499 339 F HA 0.295 4.831 4.527 0.015 0.000 0.333 339 F C -1.033 174.894 175.800 0.212 0.000 1.138 339 F CA -0.634 57.476 58.000 0.183 0.000 0.945 339 F CB 1.252 40.345 39.000 0.155 0.000 1.181 339 F HN -0.190 nan 8.300 nan 0.000 0.435 340 Q N 6.472 126.035 119.800 -0.394 0.000 2.372 340 Q HA 0.629 4.978 4.340 0.015 0.000 0.273 340 Q C -1.627 174.108 176.000 -0.442 0.000 1.078 340 Q CA -0.912 54.684 55.803 -0.345 0.000 0.806 340 Q CB 3.150 31.766 28.738 -0.204 0.000 1.332 340 Q HN 0.610 nan 8.270 nan 0.000 0.435 341 F N -1.162 118.466 119.950 -0.536 0.000 2.668 341 F HA 0.678 5.214 4.527 0.015 0.000 0.309 341 F C -1.326 174.266 175.800 -0.346 0.000 1.117 341 F CA -1.363 56.338 58.000 -0.498 0.000 0.951 341 F CB 0.990 39.561 39.000 -0.715 0.000 1.323 341 F HN 0.317 nan 8.300 nan 0.000 0.451 342 I N 2.346 122.863 120.570 -0.087 0.000 2.359 342 I HA 0.201 4.381 4.170 0.015 0.000 0.284 342 I C 1.022 177.198 176.117 0.100 0.000 1.018 342 I CA -0.469 60.797 61.300 -0.057 0.000 1.173 342 I CB 1.908 39.879 38.000 -0.047 0.000 1.326 342 I HN 0.962 nan 8.210 nan 0.000 0.462 343 T N 3.894 118.520 114.554 0.120 0.000 2.665 343 T HA -0.143 4.216 4.350 0.015 0.000 0.268 343 T C 1.135 176.018 174.700 0.304 0.000 1.035 343 T CA 1.254 63.546 62.100 0.319 0.000 1.151 343 T CB -0.194 68.868 68.868 0.324 0.000 0.862 343 T HN 0.535 nan 8.240 nan 0.000 0.438 344 L N 0.716 122.032 121.223 0.154 0.000 2.872 344 L HA 0.559 4.909 4.340 0.015 0.000 0.245 344 L C 2.548 179.592 176.870 0.291 0.000 1.211 344 L CA -0.056 54.865 54.840 0.135 0.000 1.013 344 L CB -0.351 41.585 42.059 -0.206 0.000 1.326 344 L HN 0.289 nan 8.230 nan 0.000 0.525 345 A N 0.803 123.770 122.820 0.244 0.000 1.978 345 A HA -0.099 4.230 4.320 0.015 0.000 0.220 345 A C 2.307 180.023 177.584 0.219 0.000 1.170 345 A CA 1.915 54.077 52.037 0.208 0.000 0.636 345 A CB -0.609 18.471 19.000 0.133 0.000 0.810 345 A HN 0.474 nan 8.150 nan 0.000 0.448 346 G N -1.541 107.398 108.800 0.231 0.000 2.408 346 G HA2 -0.100 3.870 3.960 0.015 0.000 0.215 346 G HA3 -0.100 3.870 3.960 0.015 0.000 0.215 346 G C 1.427 176.453 174.900 0.210 0.000 1.156 346 G CA 0.927 46.148 45.100 0.202 0.000 0.793 346 G HN 0.519 nan 8.290 nan 0.000 0.535 347 F N 1.172 121.179 119.950 0.095 0.000 2.102 347 F HA -0.093 4.444 4.527 0.016 0.000 0.298 347 F C 2.688 178.473 175.800 -0.025 0.000 1.105 347 F CA 1.887 59.911 58.000 0.040 0.000 1.239 347 F CB -0.167 38.843 39.000 0.018 0.000 0.991 347 F HN 0.156 nan 8.300 nan 0.000 0.474 348 H N -0.506 118.664 119.070 0.167 0.000 2.326 348 H HA -0.137 4.428 4.556 0.015 0.000 0.301 348 H C 2.176 177.513 175.328 0.016 0.000 1.081 348 H CA 1.755 57.827 56.048 0.041 0.000 1.334 348 H CB -0.632 29.196 29.762 0.110 0.000 1.385 348 H HN 0.313 nan 8.280 nan 0.000 0.504 349 Q N 1.270 121.169 119.800 0.165 0.000 2.030 349 Q HA -0.124 4.226 4.340 0.015 0.000 0.204 349 Q C 2.581 178.639 176.000 0.097 0.000 0.986 349 Q CA 1.462 57.346 55.803 0.136 0.000 0.843 349 Q CB -0.758 28.048 28.738 0.112 0.000 0.904 349 Q HN 0.458 nan 8.270 nan 0.000 0.420 350 L N 0.198 121.443 121.223 0.036 0.000 1.971 350 L HA -0.274 4.075 4.340 0.015 0.000 0.215 350 L C 1.950 178.794 176.870 -0.044 0.000 1.072 350 L CA 2.033 56.871 54.840 -0.003 0.000 0.758 350 L CB -0.515 41.537 42.059 -0.012 0.000 0.889 350 L HN 0.338 nan 8.230 nan 0.000 0.433 351 N N -1.270 117.334 118.700 -0.160 0.000 2.142 351 N HA -0.248 4.501 4.740 0.015 0.000 0.186 351 N C 1.833 177.351 175.510 0.014 0.000 1.023 351 N CA 1.733 54.687 53.050 -0.161 0.000 0.852 351 N CB -0.384 37.834 38.487 -0.448 0.000 0.998 351 N HN 0.461 nan 8.380 nan 0.000 0.424 352 Y N 1.829 122.103 120.300 -0.042 0.000 2.114 352 Y HA -0.112 4.447 4.550 0.016 0.000 0.284 352 Y C 2.466 178.417 175.900 0.085 0.000 1.143 352 Y CA 1.921 60.048 58.100 0.046 0.000 1.135 352 Y CB -0.851 37.633 38.460 0.040 0.000 0.980 352 Y HN -0.023 nan 8.280 nan 0.000 0.499 353 G N 0.333 109.141 108.800 0.012 0.000 2.476 353 G HA2 -0.362 3.607 3.960 0.015 0.000 0.218 353 G HA3 -0.362 3.607 3.960 0.015 0.000 0.218 353 G C 1.597 176.426 174.900 -0.118 0.000 1.164 353 G CA 1.463 46.517 45.100 -0.076 0.000 0.768 353 G HN 0.450 nan 8.290 nan 0.000 0.560 354 M N -0.342 119.225 119.600 -0.056 0.000 2.156 354 M HA 0.224 4.714 4.480 0.015 0.000 0.264 354 M C 2.094 178.362 176.300 -0.054 0.000 1.067 354 M CA 0.688 55.957 55.300 -0.052 0.000 1.131 354 M CB -0.785 31.800 32.600 -0.025 0.000 1.368 354 M HN 0.211 nan 8.290 nan 0.000 0.416 355 F N 0.962 120.823 119.950 -0.148 0.000 2.091 355 F HA -0.237 4.299 4.527 0.016 0.000 0.299 355 F C 2.074 177.771 175.800 -0.172 0.000 1.103 355 F CA 1.989 59.909 58.000 -0.133 0.000 1.228 355 F CB -0.255 38.680 39.000 -0.109 0.000 0.984 355 F HN 0.189 nan 8.300 nan 0.000 0.477 356 E N 0.125 120.183 120.200 -0.237 0.000 2.072 356 E HA -0.168 4.192 4.350 0.015 0.000 0.190 356 E C 2.216 178.674 176.600 -0.238 0.000 0.982 356 E CA 1.064 57.282 56.400 -0.304 0.000 0.803 356 E CB -0.813 28.631 29.700 -0.426 0.000 0.755 356 E HN 0.428 nan 8.360 nan 0.000 0.453 357 L N 1.269 122.380 121.223 -0.187 0.000 2.012 357 L HA -0.114 4.235 4.340 0.015 0.000 0.210 357 L C 2.213 179.025 176.870 -0.097 0.000 1.073 357 L CA 2.318 57.090 54.840 -0.114 0.000 0.748 357 L CB -0.860 41.144 42.059 -0.091 0.000 0.891 357 L HN 0.031 nan 8.230 nan 0.000 0.431 358 A N -0.790 121.940 122.820 -0.151 0.000 2.019 358 A HA -0.196 4.133 4.320 0.015 0.000 0.219 358 A C 2.506 180.000 177.584 -0.150 0.000 1.164 358 A CA 1.545 53.510 52.037 -0.120 0.000 0.644 358 A CB -0.610 18.299 19.000 -0.152 0.000 0.805 358 A HN 0.500 nan 8.150 nan 0.000 0.449 359 R N -0.824 119.497 120.500 -0.298 0.000 2.062 359 R HA -0.076 4.273 4.340 0.015 0.000 0.226 359 R C 2.421 178.641 176.300 -0.134 0.000 1.125 359 R CA 1.279 57.196 56.100 -0.305 0.000 0.966 359 R CB -0.664 29.370 30.300 -0.445 0.000 0.861 359 R HN 0.500 nan 8.270 nan 0.000 0.433 360 G N -0.362 108.385 108.800 -0.087 0.000 2.421 360 G HA2 -0.329 3.640 3.960 0.015 0.000 0.216 360 G HA3 -0.329 3.640 3.960 0.015 0.000 0.216 360 G C 1.391 176.306 174.900 0.025 0.000 1.171 360 G CA 0.714 45.799 45.100 -0.026 0.000 0.775 360 G HN 0.441 nan 8.290 nan 0.000 0.543 361 Y N 1.181 121.437 120.300 -0.075 0.000 2.207 361 Y HA -0.137 4.421 4.550 0.014 0.000 0.287 361 Y C 2.836 178.701 175.900 -0.058 0.000 1.156 361 Y CA 2.245 60.314 58.100 -0.052 0.000 1.182 361 Y CB 0.002 38.432 38.460 -0.049 0.000 0.979 361 Y HN 0.169 nan 8.280 nan 0.000 0.521 362 K N -0.198 120.184 120.400 -0.030 0.000 2.148 362 K HA -0.217 4.112 4.320 0.015 0.000 0.204 362 K C 1.601 178.130 176.600 -0.119 0.000 1.050 362 K CA 1.863 58.086 56.287 -0.106 0.000 0.942 362 K CB -0.224 32.240 32.500 -0.061 0.000 0.724 362 K HN 0.399 nan 8.250 nan 0.000 0.446 363 D N 0.152 120.498 120.400 -0.089 0.000 2.144 363 D HA -0.092 4.558 4.640 0.015 0.000 0.207 363 D C 1.049 177.302 176.300 -0.078 0.000 0.970 363 D CA 1.037 54.994 54.000 -0.071 0.000 0.853 363 D CB 0.287 41.056 40.800 -0.051 0.000 1.007 363 D HN 0.261 nan 8.370 nan 0.000 0.469 364 R N -0.741 119.713 120.500 -0.077 0.000 2.642 364 R HA 0.323 4.673 4.340 0.015 0.000 0.435 364 R C 0.258 176.506 176.300 -0.086 0.000 1.046 364 R CA -0.401 55.658 56.100 -0.068 0.000 1.103 364 R CB 0.169 30.449 30.300 -0.033 0.000 1.425 364 R HN -0.132 nan 8.270 nan 0.000 0.586 365 Q N 0.302 119.986 119.800 -0.192 0.000 2.174 365 Q HA -0.298 4.051 4.340 0.015 0.000 0.427 365 Q C 1.177 177.171 176.000 -0.011 0.000 0.692 365 Q CA 2.433 58.035 55.803 -0.335 0.000 0.909 365 Q CB -1.071 27.460 28.738 -0.345 0.000 3.026 365 Q HN 0.217 nan 8.270 nan 0.000 0.891 366 M N -0.300 119.317 119.600 0.029 0.000 2.267 366 M HA -0.091 4.398 4.480 0.015 0.000 0.263 366 M C 2.019 178.406 176.300 0.145 0.000 1.063 366 M CA 2.088 57.477 55.300 0.148 0.000 1.090 366 M CB -1.672 30.986 32.600 0.098 0.000 1.392 366 M HN 0.600 nan 8.290 nan 0.000 0.422 367 A N 0.018 122.884 122.820 0.077 0.000 1.908 367 A HA -0.035 4.295 4.320 0.015 0.000 0.218 367 A C 2.441 180.060 177.584 0.059 0.000 1.181 367 A CA 2.116 54.185 52.037 0.054 0.000 0.627 367 A CB -0.826 18.186 19.000 0.021 0.000 0.818 367 A HN 0.479 nan 8.150 nan 0.000 0.445 368 A N -1.742 121.130 122.820 0.087 0.000 1.930 368 A HA -0.065 4.265 4.320 0.015 0.000 0.217 368 A C 2.140 179.771 177.584 0.078 0.000 1.175 368 A CA 1.575 53.657 52.037 0.075 0.000 0.627 368 A CB -0.749 18.312 19.000 0.101 0.000 0.815 368 A HN 0.710 nan 8.150 nan 0.000 0.443 369 Y N 0.523 120.849 120.300 0.043 0.000 2.242 369 Y HA -0.133 4.424 4.550 0.012 0.000 0.291 369 Y C 2.854 178.734 175.900 -0.034 0.000 1.137 369 Y CA 1.511 59.605 58.100 -0.010 0.000 1.181 369 Y CB -0.454 38.007 38.460 0.001 0.000 0.989 369 Y HN 0.307 nan 8.280 nan 0.000 0.527 370 S N -0.121 115.561 115.700 -0.029 0.000 2.370 370 S HA -0.237 4.243 4.470 0.015 0.000 0.226 370 S C 1.857 176.356 174.600 -0.168 0.000 1.033 370 S CA 1.738 59.878 58.200 -0.100 0.000 1.011 370 S CB -0.348 62.866 63.200 0.024 0.000 0.852 370 S HN 0.681 nan 8.310 nan 0.000 0.457 371 E N 0.342 120.471 120.200 -0.117 0.000 2.070 371 E HA -0.198 4.162 4.350 0.015 0.000 0.197 371 E C 2.052 178.532 176.600 -0.200 0.000 1.004 371 E CA 1.556 57.886 56.400 -0.117 0.000 0.805 371 E CB -0.328 29.330 29.700 -0.070 0.000 0.744 371 E HN 0.425 nan 8.360 nan 0.000 0.451 372 L N 1.250 122.304 121.223 -0.281 0.000 2.012 372 L HA -0.261 4.089 4.340 0.015 0.000 0.210 372 L C 2.408 178.989 176.870 -0.481 0.000 1.073 372 L CA 1.971 56.598 54.840 -0.356 0.000 0.748 372 L CB -0.531 41.302 42.059 -0.377 0.000 0.891 372 L HN 0.116 nan 8.230 nan 0.000 0.431 373 Q N -1.394 118.003 119.800 -0.672 0.000 2.061 373 Q HA -0.252 4.097 4.340 0.015 0.000 0.204 373 Q C 2.198 177.730 176.000 -0.779 0.000 0.984 373 Q CA 1.835 57.185 55.803 -0.755 0.000 0.846 373 Q CB -0.091 28.239 28.738 -0.680 0.000 0.902 373 Q HN 0.578 nan 8.270 nan 0.000 0.421 374 Q N -0.097 119.467 119.800 -0.393 0.000 2.050 374 Q HA -0.145 4.204 4.340 0.015 0.000 0.202 374 Q C 2.079 177.998 176.000 -0.135 0.000 0.980 374 Q CA 1.512 57.238 55.803 -0.127 0.000 0.840 374 Q CB -0.623 28.113 28.738 -0.003 0.000 0.898 374 Q HN 0.504 nan 8.270 nan 0.000 0.424 375 A N 1.282 123.989 122.820 -0.188 0.000 1.948 375 A HA -0.259 4.071 4.320 0.015 0.000 0.220 375 A C 2.014 179.461 177.584 -0.229 0.000 1.177 375 A CA 1.874 53.807 52.037 -0.173 0.000 0.636 375 A CB -0.520 18.371 19.000 -0.183 0.000 0.815 375 A HN 0.453 nan 8.150 nan 0.000 0.449 376 E N -1.220 118.773 120.200 -0.346 0.000 2.072 376 E HA -0.148 4.212 4.350 0.015 0.000 0.191 376 E C 1.731 178.291 176.600 -0.066 0.000 0.985 376 E CA 1.206 57.397 56.400 -0.350 0.000 0.801 376 E CB -0.292 29.218 29.700 -0.316 0.000 0.750 376 E HN 0.667 nan 8.360 nan 0.000 0.452 377 F N 1.064 121.021 119.950 0.012 0.000 2.095 377 F HA -0.164 4.372 4.527 0.016 0.000 0.298 377 F C 2.478 178.294 175.800 0.026 0.000 1.104 377 F CA 0.988 59.011 58.000 0.039 0.000 1.232 377 F CB -1.230 37.778 39.000 0.014 0.000 0.987 377 F HN -0.000 nan 8.300 nan 0.000 0.475 378 A N 0.065 122.988 122.820 0.172 0.000 1.940 378 A HA -0.087 4.242 4.320 0.015 0.000 0.219 378 A C 2.378 179.997 177.584 0.058 0.000 1.176 378 A CA 1.928 54.016 52.037 0.085 0.000 0.631 378 A CB -1.288 17.731 19.000 0.031 0.000 0.814 378 A HN 0.307 nan 8.150 nan 0.000 0.446 379 A N -0.691 122.141 122.820 0.019 0.000 2.168 379 A HA -0.026 4.303 4.320 0.015 0.000 0.215 379 A C 1.749 179.417 177.584 0.140 0.000 1.152 379 A CA 1.111 53.154 52.037 0.009 0.000 0.716 379 A CB -0.421 18.470 19.000 -0.181 0.000 0.794 379 A HN 0.644 nan 8.150 nan 0.000 0.465 380 E N -0.065 120.254 120.200 0.198 0.000 2.204 380 E HA -0.165 4.194 4.350 0.015 0.000 0.195 380 E C 2.198 178.880 176.600 0.135 0.000 0.990 380 E CA 0.839 57.367 56.400 0.214 0.000 0.821 380 E CB -0.205 29.625 29.700 0.217 0.000 0.750 380 E HN 0.668 nan 8.360 nan 0.000 0.477 381 A N 1.448 124.329 122.820 0.101 0.000 1.972 381 A HA -0.179 4.150 4.320 0.015 0.000 0.219 381 A C 1.519 179.140 177.584 0.062 0.000 1.169 381 A CA 1.407 53.484 52.037 0.068 0.000 0.635 381 A CB -0.034 18.996 19.000 0.050 0.000 0.810 381 A HN 0.090 nan 8.150 nan 0.000 0.446 382 D N -1.865 118.578 120.400 0.073 0.000 2.339 382 D HA 0.285 4.935 4.640 0.015 0.000 0.217 382 D C 1.220 177.568 176.300 0.080 0.000 1.050 382 D CA 1.042 55.079 54.000 0.062 0.000 0.856 382 D CB 0.511 41.340 40.800 0.049 0.000 0.922 382 D HN 0.589 nan 8.370 nan 0.000 0.518 383 G N 0.720 109.585 108.800 0.108 0.000 2.205 383 G HA2 -0.250 3.719 3.960 0.015 0.000 0.180 383 G HA3 -0.250 3.719 3.960 0.015 0.000 0.180 383 G C -0.024 174.968 174.900 0.153 0.000 1.004 383 G CA -0.542 44.623 45.100 0.107 0.000 0.670 383 G HN 0.312 nan 8.290 nan 0.000 0.496 384 Y N 2.518 122.852 120.300 0.056 0.000 2.511 384 Y HA 0.407 4.966 4.550 0.015 0.000 0.332 384 Y C 1.715 177.661 175.900 0.077 0.000 1.177 384 Y CA 1.628 59.765 58.100 0.062 0.000 1.422 384 Y CB 1.301 39.789 38.460 0.046 0.000 1.271 384 Y HN 0.280 nan 8.280 nan 0.000 0.550 385 T N 0.435 114.713 114.554 -0.459 0.000 2.966 385 T HA 0.213 4.572 4.350 0.015 0.000 0.254 385 T C 1.540 176.004 174.700 -0.393 0.000 0.961 385 T CA 0.288 62.224 62.100 -0.274 0.000 0.915 385 T CB -0.262 68.545 68.868 -0.102 0.000 1.186 385 T HN 0.573 nan 8.240 nan 0.000 0.505 386 A N 2.360 124.690 122.820 -0.818 0.000 2.259 386 A HA 0.056 4.385 4.320 0.015 0.000 0.212 386 A C 2.393 179.879 177.584 -0.164 0.000 1.178 386 A CA 1.667 53.430 52.037 -0.456 0.000 0.734 386 A CB -1.359 17.393 19.000 -0.414 0.000 0.774 386 A HN 0.742 nan 8.150 nan 0.000 0.481 387 T N -1.371 113.120 114.554 -0.106 0.000 2.821 387 T HA -0.056 4.304 4.350 0.015 0.000 0.267 387 T C 0.962 175.756 174.700 0.156 0.000 1.046 387 T CA 0.881 63.046 62.100 0.109 0.000 1.139 387 T CB -0.279 68.740 68.868 0.252 0.000 0.871 387 T HN 0.390 nan 8.240 nan 0.000 0.454 388 K N 3.063 123.542 120.400 0.131 0.000 2.155 388 K HA 0.080 4.410 4.320 0.015 0.000 0.240 388 K C 1.054 177.757 176.600 0.171 0.000 1.193 388 K CA -0.163 56.230 56.287 0.176 0.000 1.104 388 K CB -0.033 32.523 32.500 0.093 0.000 1.558 388 K HN 0.657 nan 8.250 nan 0.000 0.313 389 H N 0.480 119.557 119.070 0.013 0.000 2.428 389 H HA -0.044 4.517 4.556 0.008 0.000 0.296 389 H C 1.092 176.422 175.328 0.004 0.000 1.062 389 H CA 0.781 56.829 56.048 0.001 0.000 1.350 389 H CB 0.217 29.993 29.762 0.024 0.000 1.403 389 H HN 0.308 nan 8.280 nan 0.000 0.533 390 Q N 1.071 120.608 119.800 -0.439 0.000 2.046 390 Q HA -0.082 4.267 4.340 0.015 0.000 0.200 390 Q C 2.532 178.467 176.000 -0.108 0.000 0.975 390 Q CA 1.019 56.625 55.803 -0.329 0.000 0.836 390 Q CB -0.227 28.322 28.738 -0.315 0.000 0.896 390 Q HN 0.534 nan 8.270 nan 0.000 0.428 391 R N 0.881 121.350 120.500 -0.051 0.000 2.073 391 R HA -0.129 4.221 4.340 0.015 0.000 0.234 391 R C 1.961 178.245 176.300 -0.026 0.000 1.134 391 R CA 1.079 57.170 56.100 -0.014 0.000 0.952 391 R CB 0.061 30.363 30.300 0.003 0.000 0.850 391 R HN 0.210 nan 8.270 nan 0.000 0.433 392 E N -0.009 120.168 120.200 -0.037 0.000 2.130 392 E HA -0.170 4.189 4.350 0.015 0.000 0.196 392 E C 1.744 178.303 176.600 -0.069 0.000 0.998 392 E CA 1.325 57.687 56.400 -0.063 0.000 0.806 392 E CB 0.070 29.736 29.700 -0.057 0.000 0.738 392 E HN 0.193 nan 8.360 nan 0.000 0.459 393 V N -0.780 119.110 119.914 -0.039 0.000 3.506 393 V HA 0.052 4.181 4.120 0.015 0.000 0.263 393 V C 1.178 177.292 176.094 0.034 0.000 1.203 393 V CA 1.112 63.400 62.300 -0.021 0.000 1.133 393 V CB 0.677 32.487 31.823 -0.022 0.000 0.802 393 V HN 0.497 nan 8.190 nan 0.000 0.459 394 G N -0.809 108.026 108.800 0.058 0.000 2.148 394 G HA2 -0.219 3.751 3.960 0.015 0.000 0.157 394 G HA3 -0.219 3.751 3.960 0.015 0.000 0.157 394 G C 0.613 175.695 174.900 0.303 0.000 1.012 394 G CA 0.455 45.664 45.100 0.182 0.000 0.677 394 G HN 0.336 nan 8.290 nan 0.000 0.506 395 T N 0.267 114.911 114.554 0.150 0.000 2.746 395 T HA 0.031 4.390 4.350 0.015 0.000 0.267 395 T C 2.513 177.289 174.700 0.126 0.000 1.039 395 T CA 2.268 64.441 62.100 0.121 0.000 1.142 395 T CB -0.313 68.562 68.868 0.011 0.000 0.866 395 T HN 0.875 nan 8.240 nan 0.000 0.444 396 G N -0.196 108.660 108.800 0.093 0.000 2.421 396 G HA2 -0.183 3.786 3.960 0.015 0.000 0.217 396 G HA3 -0.183 3.786 3.960 0.015 0.000 0.217 396 G C 1.363 176.304 174.900 0.068 0.000 1.143 396 G CA 0.446 45.585 45.100 0.065 0.000 0.784 396 G HN 0.522 nan 8.290 nan 0.000 0.541 397 Y N 0.825 121.106 120.300 -0.032 0.000 2.145 397 Y HA -0.047 4.512 4.550 0.014 0.000 0.286 397 Y C 2.252 178.042 175.900 -0.183 0.000 1.145 397 Y CA 1.417 59.432 58.100 -0.142 0.000 1.148 397 Y CB -0.379 37.935 38.460 -0.243 0.000 0.981 397 Y HN 0.171 nan 8.280 nan 0.000 0.507 398 F N 0.380 120.265 119.950 -0.109 0.000 2.325 398 F HA -0.134 4.400 4.527 0.012 0.000 0.299 398 F C 2.129 177.836 175.800 -0.155 0.000 1.090 398 F CA 1.286 59.178 58.000 -0.182 0.000 1.392 398 F CB -0.339 38.640 39.000 -0.035 0.000 1.053 398 F HN 0.053 nan 8.300 nan 0.000 0.521 399 D N 0.379 120.809 120.400 0.050 0.000 2.104 399 D HA -0.201 4.449 4.640 0.015 0.000 0.194 399 D C 2.361 178.624 176.300 -0.062 0.000 0.994 399 D CA 1.553 55.553 54.000 0.001 0.000 0.830 399 D CB -0.556 40.248 40.800 0.007 0.000 0.959 399 D HN 0.239 nan 8.370 nan 0.000 0.452 400 A N 0.434 123.178 122.820 -0.126 0.000 1.933 400 A HA -0.123 4.206 4.320 0.015 0.000 0.218 400 A C 2.543 180.003 177.584 -0.206 0.000 1.175 400 A CA 1.201 53.145 52.037 -0.155 0.000 0.628 400 A CB -0.686 18.214 19.000 -0.168 0.000 0.814 400 A HN 0.150 nan 8.150 nan 0.000 0.444 401 V N -0.067 119.646 119.914 -0.336 0.000 2.295 401 V HA -0.243 3.886 4.120 0.015 0.000 0.246 401 V C 2.792 178.814 176.094 -0.120 0.000 1.049 401 V CA 2.359 64.485 62.300 -0.290 0.000 1.024 401 V CB -0.938 30.647 31.823 -0.397 0.000 0.648 401 V HN 0.560 nan 8.190 nan 0.000 0.447 402 S N -0.078 115.583 115.700 -0.066 0.000 2.359 402 S HA -0.160 4.319 4.470 0.015 0.000 0.224 402 S C 1.964 176.545 174.600 -0.032 0.000 1.035 402 S CA 1.510 59.696 58.200 -0.024 0.000 1.018 402 S CB -0.449 62.749 63.200 -0.002 0.000 0.876 402 S HN 0.448 nan 8.310 nan 0.000 0.448 403 L N 1.482 122.680 121.223 -0.042 0.000 2.042 403 L HA -0.146 4.203 4.340 0.015 0.000 0.210 403 L C 2.479 179.326 176.870 -0.037 0.000 1.076 403 L CA 2.041 56.859 54.840 -0.036 0.000 0.749 403 L CB -1.315 40.721 42.059 -0.039 0.000 0.893 403 L HN 0.352 nan 8.230 nan 0.000 0.432 404 A N 0.105 122.893 122.820 -0.053 0.000 1.902 404 A HA -0.199 4.130 4.320 0.015 0.000 0.217 404 A C 2.148 179.713 177.584 -0.033 0.000 1.181 404 A CA 1.613 53.623 52.037 -0.046 0.000 0.623 404 A CB -0.564 18.397 19.000 -0.064 0.000 0.818 404 A HN 0.483 nan 8.150 nan 0.000 0.443 405 I N 0.250 120.801 120.570 -0.032 0.000 2.226 405 I HA -0.139 4.041 4.170 0.015 0.000 0.245 405 I C 1.862 177.970 176.117 -0.014 0.000 1.100 405 I CA 1.282 62.571 61.300 -0.019 0.000 1.374 405 I CB -0.538 37.455 38.000 -0.013 0.000 1.057 405 I HN 0.512 nan 8.210 nan 0.000 0.413 406 T N 0.000 114.545 114.554 -0.015 0.000 3.816 406 T HA 0.000 4.359 4.350 0.015 0.000 0.228 406 T CA 0.000 62.093 62.100 -0.011 0.000 1.349 406 T CB 0.000 68.862 68.868 -0.010 0.000 0.612 406 T HN 0.000 nan 8.240 nan 0.000 0.658