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 2x31_1_I DATA FIRST_RESID 18 DATA SEQUENCE RPVFPFSAIV GQEDMKLALL LTAVDPGIGG VLVFGDRGTG KSTAVRALAA DATA SEQUENCE LLPEIEAVEG CPVSSPNVEM IPDWATVLST NVIRKPTPVV DLPLGVSEDR DATA SEQUENCE VVGALDIERA ISKGEKAFEP GLLARANRGY LYIDECNLLE DHIVDLLLDV DATA SEQUENCE AQSGENVVER DGLSIRHPAR FVLVGSGNPE EGDLRPQLLD RFGLSVEVLS DATA SEQUENCE PRDVETRVEV IRRRDTYDAD PKAFLEEWRP KDMDIRNQIL EARERLPKVE DATA SEQUENCE APNTALYDCA ALCIALGSDG LRGELTLLRS ARALAALEGA TAVGRDHLKR DATA SEQUENCE VATMALSHRL RRXXXXXXXX XXXVARTVEE TLP 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 18 R HA 0.000 nan 4.340 nan 0.000 0.208 18 R C 0.000 176.258 176.300 -0.071 0.000 0.893 18 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 18 R CB 0.000 30.240 30.300 -0.100 0.000 0.687 19 P HA -0.019 nan 4.420 nan 0.000 0.245 19 P C -0.842 176.171 177.300 -0.479 0.000 1.347 19 P CA 0.456 63.388 63.100 -0.279 0.000 1.314 19 P CB 0.041 31.549 31.700 -0.320 0.000 1.679 20 V N 3.699 123.223 119.914 -0.651 0.000 2.769 20 V HA 0.427 4.547 4.120 -0.000 0.000 0.312 20 V C -0.213 175.466 176.094 -0.692 0.000 1.058 20 V CA -0.610 61.380 62.300 -0.517 0.000 0.952 20 V CB 2.007 33.623 31.823 -0.346 0.000 1.019 20 V HN 0.147 nan 8.190 nan 0.000 0.445 21 F N 6.992 126.575 119.950 -0.611 0.000 2.366 21 F HA 0.574 5.101 4.527 -0.000 0.000 0.357 21 F C -2.027 173.462 175.800 -0.518 0.000 1.107 21 F CA -3.200 54.451 58.000 -0.582 0.000 1.208 21 F CB 0.562 39.329 39.000 -0.388 0.000 1.464 21 F HN 0.347 nan 8.300 nan 0.000 0.501 22 P HA 0.078 nan 4.420 nan 0.000 0.327 22 P C 0.193 176.978 177.300 -0.858 0.000 1.342 22 P CA 0.142 62.845 63.100 -0.661 0.000 0.761 22 P CB 0.794 32.329 31.700 -0.274 0.000 1.675 23 F N -0.975 118.829 119.950 -0.242 0.000 2.898 23 F HA 0.166 4.693 4.527 -0.000 0.000 0.290 23 F C 2.060 177.796 175.800 -0.107 0.000 1.195 23 F CA -0.104 57.766 58.000 -0.217 0.000 1.387 23 F CB -0.543 38.372 39.000 -0.141 0.000 0.976 23 F HN 0.013 nan 8.300 nan 0.000 0.510 24 S N 0.782 116.501 115.700 0.032 0.000 2.355 24 S HA 0.116 4.586 4.470 -0.000 0.000 0.222 24 S C 1.039 175.717 174.600 0.131 0.000 1.031 24 S CA 0.958 59.233 58.200 0.125 0.000 0.993 24 S CB -0.005 63.321 63.200 0.211 0.000 0.859 24 S HN 0.327 nan 8.310 nan 0.000 0.453 25 A N 0.351 123.260 122.820 0.147 0.000 2.604 25 A HA 0.735 5.055 4.320 -0.000 0.000 0.285 25 A C -0.853 176.850 177.584 0.199 0.000 1.095 25 A CA -0.433 51.703 52.037 0.164 0.000 0.842 25 A CB 0.659 19.769 19.000 0.183 0.000 1.385 25 A HN 0.348 nan 8.150 nan 0.000 0.404 26 I N 1.529 122.170 120.570 0.118 0.000 2.763 26 I HA 0.463 4.633 4.170 -0.000 0.000 0.292 26 I C -1.841 174.325 176.117 0.082 0.000 1.610 26 I CA -0.598 60.772 61.300 0.117 0.000 1.002 26 I CB 2.039 40.023 38.000 -0.025 0.000 1.416 26 I HN 0.311 nan 8.210 nan 0.000 0.479 27 V N 7.066 127.029 119.914 0.083 0.000 2.462 27 V HA 0.678 4.798 4.120 -0.000 0.000 0.257 27 V C 0.357 176.487 176.094 0.061 0.000 0.944 27 V CA 0.575 62.912 62.300 0.062 0.000 0.903 27 V CB -0.009 31.846 31.823 0.054 0.000 1.128 27 V HN 1.110 nan 8.190 nan 0.000 0.486 28 G N 1.256 110.094 108.800 0.063 0.000 4.329 28 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.132 28 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.132 28 G C 0.268 175.207 174.900 0.066 0.000 1.654 28 G CA -0.345 44.792 45.100 0.061 0.000 0.966 28 G HN 0.337 nan 8.290 nan 0.000 0.310 29 Q N 1.064 120.904 119.800 0.067 0.000 2.380 29 Q HA 0.213 4.553 4.340 -0.000 0.000 0.254 29 Q C 1.077 177.115 176.000 0.062 0.000 0.927 29 Q CA 0.046 55.885 55.803 0.060 0.000 0.950 29 Q CB 0.461 29.235 28.738 0.059 0.000 1.206 29 Q HN 0.488 nan 8.270 nan 0.000 0.414 30 E N 0.495 120.764 120.200 0.115 0.000 2.072 30 E HA -0.153 4.197 4.350 -0.000 0.000 0.190 30 E C 0.981 177.702 176.600 0.202 0.000 0.982 30 E CA 1.082 57.634 56.400 0.253 0.000 0.803 30 E CB 0.138 29.932 29.700 0.158 0.000 0.755 30 E HN 0.372 nan 8.360 nan 0.000 0.453 31 D N 0.029 120.496 120.400 0.111 0.000 2.133 31 D HA -0.231 4.409 4.640 -0.000 0.000 0.192 31 D C 1.758 178.112 176.300 0.089 0.000 1.001 31 D CA 1.415 55.468 54.000 0.089 0.000 0.844 31 D CB -0.209 40.637 40.800 0.076 0.000 0.944 31 D HN 0.079 nan 8.370 nan 0.000 0.447 32 M N 0.885 120.530 119.600 0.075 0.000 2.082 32 M HA -0.238 4.242 4.480 -0.000 0.000 0.258 32 M C 1.561 177.891 176.300 0.051 0.000 1.071 32 M CA 1.851 57.185 55.300 0.057 0.000 1.103 32 M CB -0.115 32.510 32.600 0.042 0.000 1.307 32 M HN -0.131 nan 8.290 nan 0.000 0.409 33 K N -0.515 119.896 120.400 0.019 0.000 1.985 33 K HA -0.164 4.156 4.320 -0.000 0.000 0.210 33 K C 1.970 178.630 176.600 0.100 0.000 1.047 33 K CA 1.645 57.910 56.287 -0.036 0.000 0.932 33 K CB -0.854 31.461 32.500 -0.309 0.000 0.716 33 K HN 0.252 nan 8.250 nan 0.000 0.439 34 L N 1.395 122.764 121.223 0.244 0.000 1.997 34 L HA -0.291 4.049 4.340 -0.000 0.000 0.216 34 L C 2.379 179.321 176.870 0.119 0.000 1.074 34 L CA 2.156 57.128 54.840 0.221 0.000 0.763 34 L CB -0.790 41.358 42.059 0.149 0.000 0.890 34 L HN 0.262 nan 8.230 nan 0.000 0.434 35 A N -0.983 121.895 122.820 0.098 0.000 1.858 35 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 35 A C 2.239 179.880 177.584 0.095 0.000 1.190 35 A CA 1.980 54.065 52.037 0.080 0.000 0.617 35 A CB -0.960 18.080 19.000 0.066 0.000 0.827 35 A HN 0.466 nan 8.150 nan 0.000 0.443 36 L N -0.635 120.661 121.223 0.122 0.000 2.187 36 L HA -0.178 4.162 4.340 -0.000 0.000 0.213 36 L C 2.465 179.455 176.870 0.200 0.000 1.100 36 L CA 0.825 55.784 54.840 0.198 0.000 0.765 36 L CB -0.502 41.688 42.059 0.219 0.000 0.904 36 L HN 0.388 nan 8.230 nan 0.000 0.437 37 L N -0.963 120.341 121.223 0.134 0.000 2.095 37 L HA -0.148 4.192 4.340 -0.000 0.000 0.204 37 L C 2.457 179.381 176.870 0.090 0.000 1.080 37 L CA 0.797 55.707 54.840 0.117 0.000 0.759 37 L CB -0.335 41.785 42.059 0.101 0.000 0.914 37 L HN 0.221 nan 8.230 nan 0.000 0.439 38 L N -0.178 121.088 121.223 0.073 0.000 2.046 38 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 38 L C 2.831 179.719 176.870 0.030 0.000 1.077 38 L CA 1.982 56.849 54.840 0.045 0.000 0.747 38 L CB -0.994 41.088 42.059 0.038 0.000 0.896 38 L HN 0.457 nan 8.230 nan 0.000 0.432 39 T N -2.518 112.053 114.554 0.028 0.000 2.867 39 T HA -0.107 4.243 4.350 -0.000 0.000 0.268 39 T C 1.913 176.589 174.700 -0.039 0.000 1.057 39 T CA 0.868 62.959 62.100 -0.015 0.000 1.136 39 T CB -0.394 68.456 68.868 -0.031 0.000 0.874 39 T HN 0.328 nan 8.240 nan 0.000 0.466 40 A N 1.002 123.825 122.820 0.004 0.000 2.019 40 A HA 0.115 4.435 4.320 -0.000 0.000 0.219 40 A C 2.499 180.094 177.584 0.017 0.000 1.164 40 A CA 1.316 53.363 52.037 0.016 0.000 0.644 40 A CB -0.868 18.214 19.000 0.138 0.000 0.805 40 A HN 0.434 nan 8.150 nan 0.000 0.449 41 V N 0.039 119.965 119.914 0.021 0.000 2.249 41 V HA -0.051 4.069 4.120 -0.000 0.000 0.239 41 V C 0.910 177.003 176.094 -0.001 0.000 1.038 41 V CA 1.725 64.035 62.300 0.017 0.000 1.005 41 V CB -0.528 31.307 31.823 0.021 0.000 0.646 41 V HN 0.680 nan 8.190 nan 0.000 0.455 42 D N 0.360 120.755 120.400 -0.009 0.000 2.425 42 D HA 0.277 4.917 4.640 -0.000 0.000 0.240 42 D C -1.786 174.488 176.300 -0.044 0.000 1.080 42 D CA -2.144 51.843 54.000 -0.021 0.000 0.836 42 D CB 2.128 42.921 40.800 -0.012 0.000 1.125 42 D HN 0.058 nan 8.370 nan 0.000 0.525 43 P HA 0.048 nan 4.420 nan 0.000 0.229 43 P C 1.250 178.490 177.300 -0.100 0.000 1.160 43 P CA 0.332 63.368 63.100 -0.106 0.000 0.777 43 P CB 0.286 31.911 31.700 -0.125 0.000 0.814 44 G N 0.231 108.990 108.800 -0.069 0.000 2.625 44 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.214 44 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.214 44 G C 1.473 176.345 174.900 -0.046 0.000 1.132 44 G CA 0.019 45.084 45.100 -0.059 0.000 0.782 44 G HN 0.243 nan 8.290 nan 0.000 0.538 45 I N 0.370 120.916 120.570 -0.041 0.000 2.193 45 I HA 0.184 4.354 4.170 -0.000 0.000 0.240 45 I C 1.598 177.698 176.117 -0.028 0.000 1.084 45 I CA 1.229 62.519 61.300 -0.017 0.000 1.365 45 I CB -0.304 37.694 38.000 -0.004 0.000 1.064 45 I HN 0.357 nan 8.210 nan 0.000 0.410 46 G N -0.445 108.316 108.800 -0.066 0.000 2.381 46 G HA2 0.078 4.038 3.960 -0.000 0.000 0.672 46 G HA3 0.078 4.038 3.960 -0.000 0.000 0.672 46 G C -0.174 174.677 174.900 -0.082 0.000 1.324 46 G CA -0.698 44.341 45.100 -0.101 0.000 0.975 46 G HN 0.470 nan 8.290 nan 0.000 0.593 47 G N -1.193 107.540 108.800 -0.112 0.000 2.380 47 G HA2 0.565 4.525 3.960 -0.000 0.000 0.242 47 G HA3 0.565 4.525 3.960 -0.000 0.000 0.242 47 G C 0.376 175.385 174.900 0.182 0.000 1.298 47 G CA 0.340 45.447 45.100 0.012 0.000 0.878 47 G HN 1.430 nan 8.290 nan 0.000 0.542 48 V N 4.052 124.034 119.914 0.113 0.000 2.387 48 V HA 0.032 4.152 4.120 -0.000 0.000 0.260 48 V C 0.489 176.548 176.094 -0.059 0.000 1.054 48 V CA -0.562 61.764 62.300 0.043 0.000 0.967 48 V CB 0.895 32.746 31.823 0.048 0.000 1.036 48 V HN 0.577 nan 8.190 nan 0.000 0.481 49 L N 8.035 129.084 121.223 -0.291 0.000 2.404 49 L HA 0.268 4.608 4.340 -0.000 0.000 0.277 49 L C 0.190 176.657 176.870 -0.672 0.000 1.184 49 L CA 0.523 54.930 54.840 -0.722 0.000 1.013 49 L CB 0.536 41.853 42.059 -1.237 0.000 1.318 49 L HN 0.458 nan 8.230 nan 0.000 0.435 50 V N 6.372 126.062 119.914 -0.372 0.000 2.370 50 V HA 0.106 4.226 4.120 -0.000 0.000 0.257 50 V C 0.779 176.772 176.094 -0.168 0.000 1.064 50 V CA -0.333 61.837 62.300 -0.216 0.000 0.975 50 V CB -0.910 30.903 31.823 -0.017 0.000 1.067 50 V HN 0.391 nan 8.190 nan 0.000 0.485 51 F N 2.486 122.418 119.950 -0.029 0.000 2.313 51 F HA 0.598 5.125 4.527 -0.000 0.000 0.288 51 F C 1.361 177.162 175.800 0.003 0.000 1.274 51 F CA 0.713 58.696 58.000 -0.028 0.000 1.241 51 F CB -0.284 38.703 39.000 -0.022 0.000 1.409 51 F HN 0.757 nan 8.300 nan 0.000 0.511 52 G N 0.222 109.170 108.800 0.246 0.000 2.758 52 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.686 52 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.686 52 G C -0.982 173.981 174.900 0.105 0.000 1.389 52 G CA -0.476 44.704 45.100 0.133 0.000 0.845 52 G HN 0.930 nan 8.290 nan 0.000 0.572 53 D N -0.242 120.204 120.400 0.077 0.000 2.377 53 D HA 0.220 4.860 4.640 -0.000 0.000 0.245 53 D C 1.656 178.006 176.300 0.084 0.000 1.196 53 D CA -0.052 53.989 54.000 0.068 0.000 0.962 53 D CB 0.600 41.429 40.800 0.049 0.000 1.127 53 D HN 0.813 nan 8.370 nan 0.000 0.471 54 R N -0.148 120.404 120.500 0.086 0.000 2.236 54 R HA 0.072 4.412 4.340 -0.000 0.000 0.208 54 R C 1.887 178.233 176.300 0.077 0.000 1.036 54 R CA 0.628 56.796 56.100 0.113 0.000 1.001 54 R CB -0.672 29.704 30.300 0.127 0.000 0.896 54 R HN 0.517 nan 8.270 nan 0.000 0.464 55 G N 1.736 110.569 108.800 0.055 0.000 2.470 55 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.220 55 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.220 55 G C 1.528 176.446 174.900 0.031 0.000 1.121 55 G CA 1.109 46.231 45.100 0.036 0.000 0.766 55 G HN 0.517 nan 8.290 nan 0.000 0.553 56 T N -1.941 112.638 114.554 0.042 0.000 3.025 56 T HA 0.250 4.600 4.350 -0.000 0.000 0.270 56 T C 1.779 176.492 174.700 0.021 0.000 1.126 56 T CA 0.993 63.115 62.100 0.037 0.000 1.105 56 T CB -0.345 68.555 68.868 0.053 0.000 0.884 56 T HN 1.415 nan 8.240 nan 0.000 0.522 57 G N 1.750 110.557 108.800 0.012 0.000 2.291 57 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.271 57 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.271 57 G C 0.515 175.381 174.900 -0.057 0.000 1.099 57 G CA 0.304 45.387 45.100 -0.028 0.000 0.919 57 G HN 0.557 nan 8.290 nan 0.000 0.496 58 K N 0.493 120.868 120.400 -0.040 0.000 1.991 58 K HA -0.138 4.182 4.320 -0.000 0.000 0.212 58 K C 2.951 179.384 176.600 -0.279 0.000 1.049 58 K CA 1.969 58.227 56.287 -0.049 0.000 0.932 58 K CB -0.391 32.214 32.500 0.175 0.000 0.717 58 K HN 0.685 nan 8.250 nan 0.000 0.441 59 S N 0.963 116.245 115.700 -0.697 0.000 2.387 59 S HA -0.190 4.280 4.470 -0.000 0.000 0.230 59 S C 2.119 176.513 174.600 -0.344 0.000 1.035 59 S CA 1.957 59.663 58.200 -0.824 0.000 1.014 59 S CB -1.032 61.595 63.200 -0.955 0.000 0.836 59 S HN 0.225 nan 8.310 nan 0.000 0.466 60 T N 2.814 117.230 114.554 -0.229 0.000 2.684 60 T HA 0.005 4.355 4.350 -0.000 0.000 0.267 60 T C 2.232 176.873 174.700 -0.098 0.000 1.036 60 T CA 1.518 63.543 62.100 -0.126 0.000 1.148 60 T CB -0.850 67.965 68.868 -0.087 0.000 0.863 60 T HN 0.654 nan 8.240 nan 0.000 0.436 61 A N 0.961 123.723 122.820 -0.097 0.000 1.898 61 A HA -0.017 4.303 4.320 -0.000 0.000 0.216 61 A C 2.602 180.125 177.584 -0.101 0.000 1.181 61 A CA 1.259 53.253 52.037 -0.071 0.000 0.620 61 A CB -0.966 18.012 19.000 -0.038 0.000 0.819 61 A HN 0.356 nan 8.150 nan 0.000 0.442 62 V N 0.241 120.078 119.914 -0.128 0.000 2.343 62 V HA -0.219 3.901 4.120 -0.000 0.000 0.247 62 V C 1.903 177.887 176.094 -0.183 0.000 1.051 62 V CA 1.888 64.090 62.300 -0.164 0.000 1.036 62 V CB -0.839 30.914 31.823 -0.116 0.000 0.654 62 V HN 0.498 nan 8.190 nan 0.000 0.451 63 R N -0.217 120.211 120.500 -0.121 0.000 3.385 63 R HA 0.358 4.698 4.340 -0.000 0.000 0.236 63 R C 0.816 177.145 176.300 0.048 0.000 1.663 63 R CA 0.577 56.647 56.100 -0.050 0.000 1.444 63 R CB -0.134 30.137 30.300 -0.048 0.000 1.218 63 R HN 0.554 nan 8.270 nan 0.000 0.575 64 A N -0.491 122.314 122.820 -0.026 0.000 1.472 64 A HA -0.021 4.299 4.320 -0.000 0.000 0.214 64 A C 1.172 178.663 177.584 -0.155 0.000 1.836 64 A CA -0.343 51.663 52.037 -0.052 0.000 1.436 64 A CB -0.365 18.593 19.000 -0.071 0.000 1.362 64 A HN 0.238 nan 8.150 nan 0.000 0.359 65 L N 1.153 122.275 121.223 -0.168 0.000 2.017 65 L HA 0.056 4.396 4.340 -0.000 0.000 0.208 65 L C 2.463 179.213 176.870 -0.200 0.000 1.073 65 L CA 2.725 57.450 54.840 -0.193 0.000 0.745 65 L CB -0.545 41.405 42.059 -0.182 0.000 0.894 65 L HN 0.464 nan 8.230 nan 0.000 0.432 66 A N -0.720 121.926 122.820 -0.290 0.000 2.178 66 A HA -0.035 4.284 4.320 -0.000 0.000 0.218 66 A C 2.334 179.848 177.584 -0.116 0.000 1.157 66 A CA 1.322 53.154 52.037 -0.341 0.000 0.689 66 A CB -1.005 17.566 19.000 -0.714 0.000 0.787 66 A HN 0.573 nan 8.150 nan 0.000 0.465 67 A N 0.127 122.899 122.820 -0.081 0.000 2.121 67 A HA 0.114 4.434 4.320 -0.000 0.000 0.218 67 A C 1.973 179.550 177.584 -0.011 0.000 1.154 67 A CA 1.306 53.337 52.037 -0.009 0.000 0.679 67 A CB -0.643 18.340 19.000 -0.028 0.000 0.795 67 A HN 0.968 nan 8.150 nan 0.000 0.458 68 L N -1.422 119.778 121.223 -0.038 0.000 2.093 68 L HA 0.119 4.459 4.340 -0.000 0.000 0.208 68 L C 0.821 177.708 176.870 0.028 0.000 1.085 68 L CA 0.851 55.685 54.840 -0.010 0.000 0.755 68 L CB -1.297 40.743 42.059 -0.031 0.000 0.904 68 L HN 0.187 nan 8.230 nan 0.000 0.435 69 L N 1.669 122.917 121.223 0.042 0.000 2.514 69 L HA 0.141 4.481 4.340 -0.000 0.000 0.280 69 L C -1.835 175.075 176.870 0.067 0.000 1.223 69 L CA -1.561 53.322 54.840 0.071 0.000 0.864 69 L CB -0.510 41.617 42.059 0.114 0.000 1.118 69 L HN -0.014 nan 8.230 nan 0.000 0.494 70 P HA -0.020 nan 4.420 nan 0.000 0.262 70 P C -0.817 176.521 177.300 0.063 0.000 1.199 70 P CA 0.026 63.161 63.100 0.058 0.000 0.763 70 P CB 0.260 31.991 31.700 0.051 0.000 0.790 71 E N 4.025 124.262 120.200 0.062 0.000 2.603 71 E HA -0.037 4.313 4.350 -0.000 0.000 0.242 71 E C 0.695 177.329 176.600 0.057 0.000 1.083 71 E CA -0.049 56.389 56.400 0.064 0.000 0.950 71 E CB -0.245 29.492 29.700 0.062 0.000 0.952 71 E HN 0.469 nan 8.360 nan 0.000 0.498 72 I N 0.871 121.479 120.570 0.062 0.000 2.880 72 I HA -0.068 4.102 4.170 -0.000 0.000 0.296 72 I C 0.676 176.819 176.117 0.044 0.000 1.220 72 I CA -0.352 60.982 61.300 0.055 0.000 1.435 72 I CB 0.428 38.467 38.000 0.065 0.000 1.339 72 I HN 0.337 nan 8.210 nan 0.000 0.583 73 E N 5.941 126.163 120.200 0.037 0.000 2.259 73 E HA 0.710 5.060 4.350 -0.000 0.000 0.281 73 E C -0.675 175.940 176.600 0.024 0.000 1.027 73 E CA -0.712 55.705 56.400 0.028 0.000 0.838 73 E CB 1.649 31.363 29.700 0.023 0.000 1.066 73 E HN 0.929 nan 8.360 nan 0.000 0.401 74 A N 2.555 125.386 122.820 0.018 0.000 2.567 74 A HA 0.398 4.718 4.320 -0.000 0.000 0.291 74 A C -0.879 176.707 177.584 0.003 0.000 1.048 74 A CA -0.768 51.276 52.037 0.012 0.000 0.661 74 A CB 0.826 19.838 19.000 0.019 0.000 1.288 74 A HN 0.335 nan 8.150 nan 0.000 0.424 75 V N 1.945 121.855 119.914 -0.008 0.000 2.740 75 V HA 0.051 4.171 4.120 -0.000 0.000 0.303 75 V C 1.803 177.891 176.094 -0.010 0.000 1.054 75 V CA 0.985 63.276 62.300 -0.015 0.000 1.106 75 V CB 0.893 32.697 31.823 -0.032 0.000 0.957 75 V HN 1.129 nan 8.190 nan 0.000 0.486 76 E N 3.673 123.867 120.200 -0.009 0.000 1.927 76 E HA -0.242 4.108 4.350 -0.000 0.000 0.221 76 E C 1.735 178.331 176.600 -0.007 0.000 0.965 76 E CA 1.817 58.213 56.400 -0.006 0.000 0.881 76 E CB -0.403 29.292 29.700 -0.007 0.000 0.810 76 E HN 0.915 nan 8.360 nan 0.000 0.569 77 G N 0.272 109.065 108.800 -0.011 0.000 3.155 77 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.213 77 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.213 77 G C 0.189 175.081 174.900 -0.014 0.000 1.196 77 G CA 0.114 45.209 45.100 -0.009 0.000 0.846 77 G HN 0.380 nan 8.290 nan 0.000 0.516 78 C N 2.279 121.565 119.300 -0.024 0.000 2.627 78 C HA 0.295 4.755 4.460 -0.000 0.000 0.404 78 C C 0.331 175.310 174.990 -0.018 0.000 1.340 78 C CA -1.761 57.231 59.018 -0.044 0.000 1.758 78 C CB 1.254 28.957 27.740 -0.061 0.000 2.501 78 C HN 0.337 nan 8.230 nan 0.000 0.588 79 P HA -0.159 nan 4.420 nan 0.000 0.211 79 P C 1.570 178.899 177.300 0.049 0.000 1.179 79 P CA 3.014 66.138 63.100 0.041 0.000 0.910 79 P CB -0.365 31.400 31.700 0.109 0.000 0.785 80 V N -3.549 116.384 119.914 0.032 0.000 2.867 80 V HA -0.049 4.071 4.120 -0.000 0.000 0.260 80 V C 0.861 176.986 176.094 0.052 0.000 1.099 80 V CA 1.077 63.417 62.300 0.067 0.000 1.122 80 V CB -2.020 29.829 31.823 0.043 0.000 0.708 80 V HN 0.131 nan 8.190 nan 0.000 0.490 81 S N 0.611 116.319 115.700 0.013 0.000 3.608 81 S HA -0.159 4.310 4.470 -0.000 0.000 0.382 81 S C 0.478 175.087 174.600 0.015 0.000 0.945 81 S CA 0.674 58.883 58.200 0.015 0.000 1.256 81 S CB -1.877 61.345 63.200 0.037 0.000 0.913 81 S HN 0.927 nan 8.310 nan 0.000 0.518 82 S N 1.992 117.686 115.700 -0.009 0.000 2.564 82 S HA 0.244 4.714 4.470 -0.000 0.000 0.278 82 S C -0.858 173.740 174.600 -0.004 0.000 1.333 82 S CA -1.175 57.022 58.200 -0.006 0.000 1.048 82 S CB 0.944 64.124 63.200 -0.033 0.000 0.900 82 S HN 0.231 nan 8.310 nan 0.000 0.505 83 P HA -0.076 nan 4.420 nan 0.000 0.210 83 P C 0.189 177.487 177.300 -0.002 0.000 1.189 83 P CA 1.008 64.112 63.100 0.007 0.000 0.920 83 P CB -0.009 31.699 31.700 0.013 0.000 0.782 84 N N -0.990 117.707 118.700 -0.005 0.000 2.508 84 N HA 0.036 4.776 4.740 -0.000 0.000 0.285 84 N C 0.933 176.430 175.510 -0.022 0.000 1.144 84 N CA -0.343 52.700 53.050 -0.011 0.000 0.978 84 N CB 0.714 39.197 38.487 -0.007 0.000 1.180 84 N HN -0.225 nan 8.380 nan 0.000 0.484 85 V N 1.176 121.075 119.914 -0.026 0.000 2.490 85 V HA -0.227 3.893 4.120 -0.000 0.000 0.250 85 V C 1.664 177.733 176.094 -0.042 0.000 1.061 85 V CA 1.754 64.031 62.300 -0.038 0.000 1.064 85 V CB -0.985 30.819 31.823 -0.033 0.000 0.670 85 V HN 0.645 nan 8.190 nan 0.000 0.461 86 E N -0.125 120.057 120.200 -0.029 0.000 2.333 86 E HA -0.114 4.236 4.350 -0.000 0.000 0.198 86 E C 1.730 178.311 176.600 -0.030 0.000 1.007 86 E CA 0.986 57.370 56.400 -0.026 0.000 0.845 86 E CB -0.295 29.395 29.700 -0.016 0.000 0.766 86 E HN 0.555 nan 8.360 nan 0.000 0.507 87 M N 0.263 119.843 119.600 -0.033 0.000 2.475 87 M HA 0.224 4.704 4.480 -0.000 0.000 0.261 87 M C -0.298 175.965 176.300 -0.062 0.000 1.177 87 M CA -0.029 55.252 55.300 -0.031 0.000 0.979 87 M CB 0.547 33.139 32.600 -0.013 0.000 1.482 87 M HN -0.058 nan 8.290 nan 0.000 0.484 88 I N 1.944 122.456 120.570 -0.095 0.000 2.325 88 I HA 0.242 4.412 4.170 -0.000 0.000 0.291 88 I C -2.019 173.960 176.117 -0.230 0.000 1.019 88 I CA -1.927 59.269 61.300 -0.172 0.000 1.302 88 I CB 0.722 38.621 38.000 -0.169 0.000 1.401 88 I HN -0.128 nan 8.210 nan 0.000 0.485 89 P HA -0.002 nan 4.420 nan 0.000 0.268 89 P C 0.323 177.324 177.300 -0.498 0.000 1.204 89 P CA 0.008 62.854 63.100 -0.424 0.000 0.768 89 P CB 0.689 31.989 31.700 -0.666 0.000 0.842 90 D N 3.091 123.360 120.400 -0.218 0.000 2.133 90 D HA -0.212 4.428 4.640 -0.000 0.000 0.192 90 D C 1.470 177.726 176.300 -0.073 0.000 1.001 90 D CA 1.510 55.449 54.000 -0.103 0.000 0.844 90 D CB -0.232 40.576 40.800 0.014 0.000 0.944 90 D HN 0.562 nan 8.370 nan 0.000 0.447 91 W N 0.697 122.017 121.300 0.032 0.000 2.342 91 W HA -0.032 4.628 4.660 -0.000 0.000 0.297 91 W C 0.989 177.548 176.519 0.067 0.000 1.213 91 W CA 0.588 57.973 57.345 0.066 0.000 1.251 91 W CB -1.150 28.378 29.460 0.113 0.000 1.136 91 W HN 0.054 nan 8.180 nan 0.000 0.526 92 A N 2.348 124.792 122.820 -0.626 0.000 3.077 92 A HA 0.266 4.586 4.320 -0.000 0.000 0.255 92 A C 0.223 177.648 177.584 -0.266 0.000 1.728 92 A CA 0.179 51.896 52.037 -0.533 0.000 1.383 92 A CB -1.074 17.265 19.000 -1.102 0.000 1.097 92 A HN 0.129 nan 8.150 nan 0.000 0.634 93 T N 1.584 116.079 114.554 -0.098 0.000 3.859 93 T HA 0.196 4.546 4.350 -0.000 0.000 0.251 93 T C 0.279 174.949 174.700 -0.049 0.000 1.079 93 T CA 0.081 62.143 62.100 -0.065 0.000 1.151 93 T CB -0.724 68.137 68.868 -0.013 0.000 1.173 93 T HN 0.220 nan 8.240 nan 0.000 0.885 94 V N 5.061 124.930 119.914 -0.075 0.000 2.415 94 V HA 0.101 4.221 4.120 -0.000 0.000 0.267 94 V C 1.679 177.751 176.094 -0.038 0.000 1.042 94 V CA -0.108 62.162 62.300 -0.051 0.000 1.000 94 V CB 0.220 32.004 31.823 -0.064 0.000 1.015 94 V HN 0.797 nan 8.190 nan 0.000 0.478 95 L N 3.105 124.314 121.223 -0.023 0.000 2.046 95 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 95 L C 1.582 178.441 176.870 -0.018 0.000 1.077 95 L CA 1.107 55.937 54.840 -0.017 0.000 0.747 95 L CB -0.238 41.815 42.059 -0.010 0.000 0.896 95 L HN 0.619 nan 8.230 nan 0.000 0.432 96 S N 0.409 116.098 115.700 -0.017 0.000 3.517 96 S HA 0.044 4.514 4.470 -0.000 0.000 0.284 96 S C 1.016 175.604 174.600 -0.020 0.000 1.260 96 S CA -0.124 58.067 58.200 -0.016 0.000 0.975 96 S CB -0.310 62.882 63.200 -0.012 0.000 1.540 96 S HN 0.380 nan 8.310 nan 0.000 0.506 97 T N -0.017 114.524 114.554 -0.021 0.000 3.792 97 T HA 0.096 4.446 4.350 -0.000 0.000 0.233 97 T C 0.119 174.809 174.700 -0.017 0.000 0.860 97 T CA -0.717 61.369 62.100 -0.024 0.000 0.915 97 T CB -0.737 68.116 68.868 -0.025 0.000 1.216 97 T HN 0.213 nan 8.240 nan 0.000 0.664 98 N N 1.870 120.562 118.700 -0.014 0.000 2.439 98 N HA 0.201 4.941 4.740 -0.000 0.000 0.243 98 N C -0.465 175.041 175.510 -0.007 0.000 1.088 98 N CA -0.312 52.733 53.050 -0.009 0.000 0.940 98 N CB 1.359 39.843 38.487 -0.006 0.000 1.180 98 N HN 0.250 nan 8.380 nan 0.000 0.505 99 V N 4.826 124.736 119.914 -0.006 0.000 2.415 99 V HA 0.229 4.348 4.120 -0.000 0.000 0.267 99 V C 0.924 177.020 176.094 0.003 0.000 1.042 99 V CA -0.175 62.124 62.300 -0.002 0.000 1.000 99 V CB -0.833 30.989 31.823 -0.002 0.000 1.015 99 V HN 0.464 nan 8.190 nan 0.000 0.478 100 I N 2.575 123.148 120.570 0.006 0.000 3.457 100 I HA 0.764 4.934 4.170 -0.000 0.000 0.307 100 I C -0.432 175.695 176.117 0.016 0.000 1.138 100 I CA -1.488 59.818 61.300 0.010 0.000 0.974 100 I CB 2.114 40.119 38.000 0.009 0.000 1.324 100 I HN 0.180 nan 8.210 nan 0.000 0.485 101 R N 2.429 122.940 120.500 0.020 0.000 2.346 101 R HA 0.529 4.869 4.340 -0.000 0.000 0.311 101 R C -1.177 175.141 176.300 0.030 0.000 0.983 101 R CA -0.568 55.548 56.100 0.027 0.000 0.880 101 R CB 1.469 31.786 30.300 0.029 0.000 1.100 101 R HN 0.763 nan 8.270 nan 0.000 0.453 102 K N 2.284 122.705 120.400 0.036 0.000 2.498 102 K HA 0.516 4.836 4.320 -0.000 0.000 0.254 102 K C -2.844 173.787 176.600 0.051 0.000 0.933 102 K CA -1.926 54.384 56.287 0.038 0.000 0.806 102 K CB 2.714 35.232 32.500 0.030 0.000 1.301 102 K HN 0.180 nan 8.250 nan 0.000 0.432 103 P HA -0.056 nan 4.420 nan 0.000 0.270 103 P C -0.420 176.927 177.300 0.078 0.000 1.227 103 P CA 0.002 63.147 63.100 0.075 0.000 0.788 103 P CB 0.147 31.898 31.700 0.086 0.000 0.926 104 T N 3.682 118.292 114.554 0.093 0.000 2.792 104 T HA 0.108 4.458 4.350 -0.000 0.000 0.286 104 T C -1.693 173.074 174.700 0.111 0.000 0.970 104 T CA -0.459 61.714 62.100 0.121 0.000 1.187 104 T CB -1.047 67.907 68.868 0.143 0.000 0.915 104 T HN 0.409 nan 8.240 nan 0.000 0.529 105 P HA 0.289 nan 4.420 nan 0.000 0.276 105 P C -0.990 176.386 177.300 0.127 0.000 1.235 105 P CA -0.342 62.815 63.100 0.094 0.000 0.772 105 P CB 0.758 32.506 31.700 0.080 0.000 0.871 106 V N 4.466 124.433 119.914 0.089 0.000 2.443 106 V HA 0.242 4.362 4.120 -0.000 0.000 0.293 106 V C 0.137 176.275 176.094 0.074 0.000 1.021 106 V CA -0.696 61.670 62.300 0.110 0.000 0.848 106 V CB 2.180 34.041 31.823 0.065 0.000 0.998 106 V HN 0.283 nan 8.190 nan 0.000 0.424 107 V N 3.537 123.500 119.914 0.081 0.000 2.417 107 V HA 0.446 4.566 4.120 -0.000 0.000 0.291 107 V C -0.495 175.659 176.094 0.100 0.000 1.024 107 V CA -0.729 61.603 62.300 0.053 0.000 0.861 107 V CB 2.001 33.826 31.823 0.002 0.000 0.985 107 V HN 0.799 nan 8.190 nan 0.000 0.436 108 D N 4.778 125.244 120.400 0.111 0.000 2.365 108 D HA 0.156 4.796 4.640 -0.000 0.000 0.237 108 D C -0.072 176.301 176.300 0.121 0.000 1.190 108 D CA -0.258 53.862 54.000 0.200 0.000 0.867 108 D CB 1.716 42.637 40.800 0.201 0.000 1.050 108 D HN 0.249 nan 8.370 nan 0.000 0.491 109 L N 5.755 127.031 121.223 0.087 0.000 2.485 109 L HA 0.192 4.532 4.340 -0.000 0.000 0.279 109 L C -2.208 174.669 176.870 0.012 0.000 1.124 109 L CA -0.990 53.862 54.840 0.020 0.000 0.888 109 L CB 0.313 42.365 42.059 -0.011 0.000 1.217 109 L HN 0.063 nan 8.230 nan 0.000 0.464 110 P HA 0.047 nan 4.420 nan 0.000 0.271 110 P C -0.280 177.018 177.300 -0.003 0.000 1.218 110 P CA -0.560 62.551 63.100 0.017 0.000 0.780 110 P CB 1.329 33.039 31.700 0.018 0.000 0.901 111 L N 2.158 123.380 121.223 -0.003 0.000 2.453 111 L HA 0.304 4.644 4.340 -0.000 0.000 0.272 111 L C 1.282 178.148 176.870 -0.008 0.000 1.182 111 L CA 1.064 55.897 54.840 -0.012 0.000 0.858 111 L CB -0.548 41.507 42.059 -0.006 0.000 1.120 111 L HN 0.828 nan 8.230 nan 0.000 0.474 112 G N 3.392 112.183 108.800 -0.015 0.000 2.147 112 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.244 112 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.244 112 G C -0.013 174.884 174.900 -0.004 0.000 1.005 112 G CA 0.183 45.278 45.100 -0.010 0.000 0.713 112 G HN 0.697 nan 8.290 nan 0.000 0.515 113 V N 1.028 120.937 119.914 -0.009 0.000 2.637 113 V HA 0.530 4.650 4.120 -0.000 0.000 0.296 113 V C 1.030 177.127 176.094 0.007 0.000 1.046 113 V CA 0.525 62.824 62.300 -0.002 0.000 1.066 113 V CB 1.102 32.922 31.823 -0.006 0.000 0.968 113 V HN 0.617 nan 8.190 nan 0.000 0.483 114 S N 5.369 121.078 115.700 0.014 0.000 2.516 114 S HA 0.038 4.508 4.470 -0.000 0.000 0.282 114 S C 1.115 175.739 174.600 0.040 0.000 1.286 114 S CA 0.437 58.656 58.200 0.031 0.000 1.066 114 S CB 0.875 64.088 63.200 0.021 0.000 0.884 114 S HN 0.981 nan 8.310 nan 0.000 0.491 115 E N 2.889 123.138 120.200 0.080 0.000 2.086 115 E HA -0.293 4.057 4.350 -0.000 0.000 0.200 115 E C 0.703 177.338 176.600 0.059 0.000 1.012 115 E CA 2.082 58.541 56.400 0.097 0.000 0.812 115 E CB -0.071 29.747 29.700 0.197 0.000 0.743 115 E HN 0.732 nan 8.360 nan 0.000 0.453 116 D N -0.460 119.966 120.400 0.044 0.000 2.123 116 D HA -0.158 4.482 4.640 -0.000 0.000 0.196 116 D C 1.982 178.288 176.300 0.010 0.000 0.992 116 D CA 1.248 55.264 54.000 0.027 0.000 0.833 116 D CB -0.105 40.704 40.800 0.015 0.000 0.954 116 D HN 0.168 nan 8.370 nan 0.000 0.455 117 R N 0.192 120.693 120.500 0.001 0.000 2.189 117 R HA -0.015 4.325 4.340 -0.000 0.000 0.223 117 R C 2.066 178.356 176.300 -0.016 0.000 1.092 117 R CA 0.306 56.395 56.100 -0.019 0.000 0.989 117 R CB -0.128 30.162 30.300 -0.017 0.000 0.876 117 R HN 0.131 nan 8.270 nan 0.000 0.457 118 V N 0.676 120.593 119.914 0.005 0.000 2.244 118 V HA -0.227 3.893 4.120 -0.000 0.000 0.244 118 V C 2.370 178.477 176.094 0.022 0.000 1.042 118 V CA 2.085 64.389 62.300 0.007 0.000 1.006 118 V CB -0.441 31.393 31.823 0.019 0.000 0.641 118 V HN 0.252 nan 8.190 nan 0.000 0.446 119 V N -1.860 118.085 119.914 0.051 0.000 2.426 119 V HA 0.647 4.767 4.120 -0.000 0.000 0.242 119 V C 0.991 177.185 176.094 0.166 0.000 1.036 119 V CA 1.151 63.514 62.300 0.104 0.000 1.044 119 V CB -0.637 31.240 31.823 0.090 0.000 0.688 119 V HN 0.871 nan 8.190 nan 0.000 0.462 120 G N -1.266 107.591 108.800 0.095 0.000 2.369 120 G HA2 0.634 4.594 3.960 -0.000 0.000 0.295 120 G HA3 0.634 4.594 3.960 -0.000 0.000 0.295 120 G C -0.892 174.061 174.900 0.088 0.000 1.298 120 G CA -0.113 44.982 45.100 -0.009 0.000 0.940 120 G HN 1.542 nan 8.290 nan 0.000 0.536 121 A N -1.591 121.236 122.820 0.012 0.000 2.529 121 A HA 0.956 5.276 4.320 -0.000 0.000 0.296 121 A C -1.902 175.743 177.584 0.102 0.000 1.205 121 A CA -0.196 51.882 52.037 0.068 0.000 0.671 121 A CB 1.684 20.685 19.000 0.000 0.000 1.301 121 A HN 2.188 nan 8.150 nan 0.000 0.450 122 L N 1.255 122.522 121.223 0.073 0.000 2.485 122 L HA 0.459 4.799 4.340 -0.000 0.000 0.260 122 L C -0.787 176.101 176.870 0.031 0.000 0.998 122 L CA -0.131 54.751 54.840 0.070 0.000 0.883 122 L CB 1.161 43.265 42.059 0.074 0.000 1.196 122 L HN 0.792 nan 8.230 nan 0.000 0.443 123 D N 2.593 123.002 120.400 0.016 0.000 2.472 123 D HA -0.000 4.640 4.640 -0.000 0.000 0.237 123 D C 1.586 177.895 176.300 0.014 0.000 1.141 123 D CA 0.465 54.470 54.000 0.008 0.000 0.875 123 D CB 0.902 41.702 40.800 0.000 0.000 1.192 123 D HN 0.547 nan 8.370 nan 0.000 0.450 124 I N 0.789 121.365 120.570 0.010 0.000 2.163 124 I HA -0.150 4.020 4.170 -0.000 0.000 0.240 124 I C 1.478 177.602 176.117 0.012 0.000 1.081 124 I CA 0.697 62.004 61.300 0.011 0.000 1.353 124 I CB -0.400 37.604 38.000 0.007 0.000 1.054 124 I HN 0.291 nan 8.210 nan 0.000 0.407 125 E N 1.394 121.600 120.200 0.009 0.000 2.077 125 E HA -0.236 4.114 4.350 -0.000 0.000 0.193 125 E C 2.295 178.904 176.600 0.014 0.000 0.989 125 E CA 1.393 57.799 56.400 0.010 0.000 0.800 125 E CB -0.495 29.209 29.700 0.007 0.000 0.746 125 E HN 0.568 nan 8.360 nan 0.000 0.452 126 R N 0.630 121.139 120.500 0.016 0.000 2.092 126 R HA -0.054 4.286 4.340 -0.000 0.000 0.231 126 R C 2.222 178.540 176.300 0.031 0.000 1.119 126 R CA 1.188 57.301 56.100 0.022 0.000 0.970 126 R CB -0.113 30.200 30.300 0.022 0.000 0.864 126 R HN 0.144 nan 8.270 nan 0.000 0.440 127 A N 1.930 124.768 122.820 0.030 0.000 1.858 127 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 127 A C 2.134 179.735 177.584 0.029 0.000 1.190 127 A CA 1.654 53.712 52.037 0.034 0.000 0.617 127 A CB -0.763 18.255 19.000 0.029 0.000 0.827 127 A HN 0.577 nan 8.150 nan 0.000 0.443 128 I N -3.251 117.332 120.570 0.022 0.000 3.083 128 I HA -0.033 4.137 4.170 -0.000 0.000 0.273 128 I C 1.045 177.173 176.117 0.020 0.000 1.297 128 I CA 1.675 62.986 61.300 0.019 0.000 1.452 128 I CB -0.074 37.935 38.000 0.014 0.000 1.078 128 I HN 0.091 nan 8.210 nan 0.000 0.484 129 S N -0.130 115.583 115.700 0.023 0.000 2.666 129 S HA 0.303 4.773 4.470 -0.000 0.000 0.239 129 S C 1.107 175.725 174.600 0.029 0.000 1.031 129 S CA -0.426 57.787 58.200 0.023 0.000 1.015 129 S CB 0.444 63.655 63.200 0.019 0.000 0.981 129 S HN 0.358 nan 8.310 nan 0.000 0.547 130 K N 0.055 120.477 120.400 0.037 0.000 2.645 130 K HA 0.322 4.642 4.320 -0.000 0.000 0.203 130 K C 1.105 177.740 176.600 0.059 0.000 1.653 130 K CA 0.857 57.174 56.287 0.049 0.000 1.138 130 K CB 0.638 33.173 32.500 0.059 0.000 1.515 130 K HN 0.315 nan 8.250 nan 0.000 0.592 131 G N 2.311 111.144 108.800 0.054 0.000 2.523 131 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.271 131 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.271 131 G C 0.824 175.772 174.900 0.079 0.000 1.146 131 G CA 0.602 45.736 45.100 0.057 0.000 0.961 131 G HN 0.256 nan 8.290 nan 0.000 0.549 132 E N 0.598 120.855 120.200 0.095 0.000 2.204 132 E HA -0.138 4.212 4.350 -0.000 0.000 0.195 132 E C 2.140 178.870 176.600 0.216 0.000 0.990 132 E CA 1.381 57.862 56.400 0.135 0.000 0.821 132 E CB -0.149 29.645 29.700 0.157 0.000 0.750 132 E HN 0.373 nan 8.360 nan 0.000 0.477 133 K N -0.102 120.413 120.400 0.191 0.000 2.519 133 K HA -0.087 4.233 4.320 -0.000 0.000 0.196 133 K C 1.534 178.247 176.600 0.188 0.000 1.041 133 K CA 0.806 57.221 56.287 0.213 0.000 0.954 133 K CB -0.124 32.457 32.500 0.134 0.000 0.774 133 K HN 0.142 nan 8.250 nan 0.000 0.480 134 A N 0.888 123.799 122.820 0.151 0.000 2.235 134 A HA -0.017 4.303 4.320 -0.000 0.000 0.208 134 A C 0.498 178.155 177.584 0.120 0.000 1.172 134 A CA -0.339 51.762 52.037 0.108 0.000 0.786 134 A CB -0.489 18.557 19.000 0.075 0.000 0.804 134 A HN 0.210 nan 8.150 nan 0.000 0.479 135 F N 2.033 121.968 119.950 -0.025 0.000 2.538 135 F HA 0.251 4.778 4.527 -0.000 0.000 0.371 135 F C 0.097 175.835 175.800 -0.102 0.000 1.087 135 F CA -0.841 57.068 58.000 -0.151 0.000 1.250 135 F CB 0.554 39.295 39.000 -0.431 0.000 1.110 135 F HN 0.120 nan 8.300 nan 0.000 0.570 136 E N 7.729 127.442 120.200 -0.811 0.000 2.259 136 E HA 0.182 4.532 4.350 -0.000 0.000 0.281 136 E C -2.319 173.654 176.600 -1.044 0.000 1.027 136 E CA -2.289 53.707 56.400 -0.675 0.000 0.838 136 E CB 0.552 30.020 29.700 -0.386 0.000 1.066 136 E HN 0.337 nan 8.360 nan 0.000 0.401 137 P HA 0.038 nan 4.420 nan 0.000 0.259 137 P C 0.380 177.534 177.300 -0.243 0.000 1.635 137 P CA -0.002 62.901 63.100 -0.328 0.000 1.199 137 P CB -0.147 31.502 31.700 -0.084 0.000 1.850 138 G N 2.187 110.814 108.800 -0.288 0.000 2.716 138 G HA2 0.053 4.013 3.960 -0.000 0.000 0.251 138 G HA3 0.053 4.013 3.960 -0.000 0.000 0.251 138 G C 1.175 176.049 174.900 -0.044 0.000 1.224 138 G CA -0.662 44.364 45.100 -0.123 0.000 0.891 138 G HN 0.283 nan 8.290 nan 0.000 0.561 139 L N -0.431 120.770 121.223 -0.037 0.000 1.971 139 L HA -0.162 4.178 4.340 -0.000 0.000 0.215 139 L C 2.898 179.730 176.870 -0.063 0.000 1.072 139 L CA 0.842 55.656 54.840 -0.044 0.000 0.758 139 L CB -0.560 41.471 42.059 -0.047 0.000 0.889 139 L HN 0.329 nan 8.230 nan 0.000 0.433 140 L N -0.108 121.073 121.223 -0.071 0.000 2.131 140 L HA -0.130 4.210 4.340 -0.000 0.000 0.210 140 L C 2.709 179.609 176.870 0.050 0.000 1.092 140 L CA 1.803 56.555 54.840 -0.147 0.000 0.759 140 L CB -1.175 40.819 42.059 -0.108 0.000 0.903 140 L HN 0.190 nan 8.230 nan 0.000 0.435 141 A N -0.644 122.288 122.820 0.186 0.000 2.019 141 A HA -0.140 4.180 4.320 -0.000 0.000 0.219 141 A C 2.108 179.793 177.584 0.167 0.000 1.164 141 A CA 1.233 53.459 52.037 0.316 0.000 0.644 141 A CB -0.356 18.802 19.000 0.264 0.000 0.805 141 A HN 0.415 nan 8.150 nan 0.000 0.449 142 R N -1.311 119.233 120.500 0.072 0.000 2.552 142 R HA 0.409 4.749 4.340 -0.000 0.000 0.314 142 R C 0.493 176.800 176.300 0.012 0.000 1.041 142 R CA 0.525 56.650 56.100 0.042 0.000 1.076 142 R CB 0.398 30.708 30.300 0.017 0.000 1.290 142 R HN 0.358 nan 8.270 nan 0.000 0.563 143 A N 0.367 123.177 122.820 -0.017 0.000 2.624 143 A HA 0.101 4.421 4.320 -0.000 0.000 0.287 143 A C -0.111 177.456 177.584 -0.028 0.000 1.087 143 A CA -0.479 51.511 52.037 -0.078 0.000 0.964 143 A CB 0.074 18.923 19.000 -0.250 0.000 1.231 143 A HN 0.172 nan 8.150 nan 0.000 0.551 144 N N 1.371 120.124 118.700 0.088 0.000 2.508 144 N HA 0.206 4.946 4.740 -0.000 0.000 0.264 144 N C 0.486 176.097 175.510 0.168 0.000 1.216 144 N CA 0.312 53.478 53.050 0.194 0.000 0.943 144 N CB 0.035 38.656 38.487 0.222 0.000 1.113 144 N HN 0.312 nan 8.380 nan 0.000 0.447 145 R N -0.128 120.487 120.500 0.191 0.000 3.531 145 R HA -0.163 4.177 4.340 -0.000 0.000 0.280 145 R C 0.220 176.618 176.300 0.162 0.000 1.130 145 R CA 0.790 56.977 56.100 0.146 0.000 0.757 145 R CB -2.166 28.202 30.300 0.113 0.000 1.218 145 R HN 0.746 nan 8.270 nan 0.000 0.454 146 G N -1.222 107.696 108.800 0.197 0.000 2.871 146 G HA2 0.572 4.532 3.960 -0.000 0.000 0.282 146 G HA3 0.572 4.532 3.960 -0.000 0.000 0.282 146 G C -1.733 173.328 174.900 0.270 0.000 1.212 146 G CA -0.712 44.547 45.100 0.264 0.000 0.812 146 G HN 0.043 nan 8.290 nan 0.000 0.547 147 Y N -0.878 119.503 120.300 0.136 0.000 2.429 147 Y HA 0.695 5.245 4.550 -0.000 0.000 0.342 147 Y C -0.407 175.572 175.900 0.132 0.000 1.004 147 Y CA -0.847 57.351 58.100 0.163 0.000 1.075 147 Y CB 2.282 40.820 38.460 0.131 0.000 1.214 147 Y HN 0.388 nan 8.280 nan 0.000 0.455 148 L N 4.523 125.920 121.223 0.290 0.000 2.318 148 L HA 0.395 4.735 4.340 -0.000 0.000 0.277 148 L C -1.610 175.399 176.870 0.232 0.000 1.008 148 L CA -0.797 54.143 54.840 0.167 0.000 0.846 148 L CB 0.309 42.380 42.059 0.019 0.000 1.220 148 L HN 0.581 nan 8.230 nan 0.000 0.423 149 Y N 6.192 126.555 120.300 0.106 0.000 2.556 149 Y HA 0.477 5.027 4.550 -0.000 0.000 0.352 149 Y C -0.190 175.749 175.900 0.065 0.000 1.006 149 Y CA -0.468 57.687 58.100 0.092 0.000 1.277 149 Y CB 0.196 38.700 38.460 0.073 0.000 1.136 149 Y HN 0.508 nan 8.280 nan 0.000 0.523 150 I N 6.524 126.880 120.570 -0.357 0.000 2.416 150 I HA 0.019 4.189 4.170 -0.000 0.000 0.288 150 I C 1.104 176.840 176.117 -0.635 0.000 1.051 150 I CA -0.027 61.078 61.300 -0.325 0.000 1.375 150 I CB 0.984 38.902 38.000 -0.137 0.000 1.407 150 I HN 0.668 nan 8.210 nan 0.000 0.516 151 D N 5.424 125.576 120.400 -0.415 0.000 2.095 151 D HA -0.145 4.495 4.640 -0.000 0.000 0.192 151 D C 0.228 176.404 176.300 -0.207 0.000 0.990 151 D CA 1.857 55.678 54.000 -0.298 0.000 0.836 151 D CB 0.378 41.142 40.800 -0.061 0.000 0.979 151 D HN 0.574 nan 8.370 nan 0.000 0.447 152 E N -0.985 119.145 120.200 -0.116 0.000 2.265 152 E HA 0.195 4.545 4.350 -0.000 0.000 0.262 152 E C -0.310 176.261 176.600 -0.049 0.000 0.889 152 E CA -0.410 55.949 56.400 -0.068 0.000 0.789 152 E CB 1.756 31.441 29.700 -0.025 0.000 1.221 152 E HN 0.262 nan 8.360 nan 0.000 0.414 153 C N 4.592 123.866 119.300 -0.044 0.000 2.446 153 C HA -0.078 4.382 4.460 -0.000 0.000 0.279 153 C C 1.974 176.976 174.990 0.020 0.000 1.366 153 C CA 0.818 59.841 59.018 0.009 0.000 1.763 153 C CB -0.887 26.870 27.740 0.028 0.000 1.929 153 C HN 0.794 nan 8.230 nan 0.000 0.509 154 N N 1.382 120.087 118.700 0.008 0.000 2.048 154 N HA -0.147 4.593 4.740 -0.000 0.000 0.193 154 N C 0.953 176.470 175.510 0.012 0.000 1.061 154 N CA 0.908 53.969 53.050 0.020 0.000 0.849 154 N CB -1.002 37.499 38.487 0.024 0.000 1.044 154 N HN 0.444 nan 8.380 nan 0.000 0.429 155 L N 1.192 122.418 121.223 0.005 0.000 2.376 155 L HA 0.357 4.697 4.340 -0.000 0.000 0.250 155 L C -0.719 176.145 176.870 -0.009 0.000 1.335 155 L CA 0.042 54.883 54.840 0.001 0.000 1.214 155 L CB -1.038 41.023 42.059 0.003 0.000 1.395 155 L HN 0.352 nan 8.230 nan 0.000 0.424 156 L N 0.795 122.009 121.223 -0.014 0.000 2.710 156 L HA 0.413 4.753 4.340 -0.000 0.000 0.260 156 L C -0.638 176.198 176.870 -0.057 0.000 0.993 156 L CA -0.510 54.309 54.840 -0.036 0.000 0.877 156 L CB 1.894 43.930 42.059 -0.038 0.000 1.461 156 L HN 0.303 nan 8.230 nan 0.000 0.413 157 E N 1.301 121.432 120.200 -0.115 0.000 2.414 157 E HA -0.000 4.350 4.350 -0.000 0.000 0.263 157 E C -0.236 176.243 176.600 -0.201 0.000 1.000 157 E CA 0.317 56.608 56.400 -0.182 0.000 0.914 157 E CB 0.712 30.172 29.700 -0.399 0.000 0.948 157 E HN 0.588 nan 8.360 nan 0.000 0.444 158 D N 1.527 121.877 120.400 -0.083 0.000 2.092 158 D HA -0.229 4.411 4.640 -0.000 0.000 0.193 158 D C 1.682 177.961 176.300 -0.035 0.000 0.994 158 D CA 1.951 55.938 54.000 -0.022 0.000 0.828 158 D CB -0.228 40.596 40.800 0.041 0.000 0.963 158 D HN 0.669 nan 8.370 nan 0.000 0.450 159 H N -0.140 118.934 119.070 0.007 0.000 2.457 159 H HA -0.052 4.504 4.556 -0.000 0.000 0.297 159 H C 1.719 177.047 175.328 -0.001 0.000 1.092 159 H CA 0.867 56.915 56.048 -0.000 0.000 1.309 159 H CB -0.220 29.542 29.762 -0.001 0.000 1.382 159 H HN 0.115 nan 8.280 nan 0.000 0.535 160 I N 0.923 121.240 120.570 -0.422 0.000 2.202 160 I HA -0.182 3.988 4.170 -0.000 0.000 0.242 160 I C 2.337 178.402 176.117 -0.087 0.000 1.091 160 I CA 0.805 61.972 61.300 -0.222 0.000 1.368 160 I CB -0.810 37.034 38.000 -0.261 0.000 1.058 160 I HN 0.302 nan 8.210 nan 0.000 0.410 161 V N 1.501 121.367 119.914 -0.080 0.000 2.287 161 V HA -0.320 3.800 4.120 -0.000 0.000 0.248 161 V C 2.394 178.440 176.094 -0.080 0.000 1.053 161 V CA 2.316 64.592 62.300 -0.041 0.000 1.027 161 V CB -0.883 30.949 31.823 0.016 0.000 0.646 161 V HN 0.394 nan 8.190 nan 0.000 0.447 162 D N 0.169 120.537 120.400 -0.054 0.000 2.103 162 D HA -0.247 4.393 4.640 -0.000 0.000 0.190 162 D C 2.141 178.408 176.300 -0.054 0.000 0.997 162 D CA 2.162 56.129 54.000 -0.056 0.000 0.833 162 D CB -0.278 40.518 40.800 -0.006 0.000 0.961 162 D HN 0.349 nan 8.370 nan 0.000 0.447 163 L N -0.173 121.043 121.223 -0.011 0.000 1.971 163 L HA -0.197 4.143 4.340 -0.000 0.000 0.215 163 L C 2.543 179.410 176.870 -0.006 0.000 1.072 163 L CA 1.432 56.275 54.840 0.004 0.000 0.758 163 L CB -0.372 41.713 42.059 0.044 0.000 0.889 163 L HN 0.224 nan 8.230 nan 0.000 0.433 164 L N -0.664 120.560 121.223 0.001 0.000 2.042 164 L HA -0.293 4.047 4.340 -0.000 0.000 0.210 164 L C 2.589 179.429 176.870 -0.049 0.000 1.076 164 L CA 1.437 56.300 54.840 0.038 0.000 0.749 164 L CB -0.636 41.451 42.059 0.047 0.000 0.893 164 L HN 0.370 nan 8.230 nan 0.000 0.432 165 L N -0.560 120.570 121.223 -0.155 0.000 1.989 165 L HA -0.284 4.056 4.340 -0.000 0.000 0.211 165 L C 2.473 179.216 176.870 -0.211 0.000 1.071 165 L CA 1.679 56.356 54.840 -0.271 0.000 0.749 165 L CB -0.617 41.212 42.059 -0.383 0.000 0.890 165 L HN 0.402 nan 8.230 nan 0.000 0.431 166 D N -0.314 119.996 120.400 -0.150 0.000 2.123 166 D HA -0.135 4.505 4.640 -0.000 0.000 0.200 166 D C 2.202 178.427 176.300 -0.126 0.000 0.976 166 D CA 1.166 55.091 54.000 -0.125 0.000 0.831 166 D CB 0.348 41.096 40.800 -0.087 0.000 0.974 166 D HN 0.091 nan 8.370 nan 0.000 0.469 167 V N 1.714 121.572 119.914 -0.093 0.000 2.324 167 V HA -0.282 3.838 4.120 -0.000 0.000 0.250 167 V C 2.712 178.662 176.094 -0.241 0.000 1.060 167 V CA 2.011 64.266 62.300 -0.075 0.000 1.042 167 V CB -0.838 31.030 31.823 0.074 0.000 0.650 167 V HN 0.257 nan 8.190 nan 0.000 0.450 168 A N -1.037 121.545 122.820 -0.396 0.000 1.930 168 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 168 A C 2.225 179.569 177.584 -0.401 0.000 1.175 168 A CA 1.732 53.352 52.037 -0.696 0.000 0.627 168 A CB -0.421 18.195 19.000 -0.641 0.000 0.815 168 A HN 0.548 nan 8.150 nan 0.000 0.443 169 Q N 0.960 120.600 119.800 -0.266 0.000 1.916 169 Q HA -0.157 4.183 4.340 -0.000 0.000 0.203 169 Q C 2.440 178.348 176.000 -0.152 0.000 0.983 169 Q CA 2.667 58.358 55.803 -0.187 0.000 0.846 169 Q CB -0.560 28.087 28.738 -0.153 0.000 0.909 169 Q HN 0.660 nan 8.270 nan 0.000 0.427 170 S N -0.903 114.721 115.700 -0.127 0.000 2.349 170 S HA 0.000 4.470 4.470 -0.000 0.000 0.216 170 S C 1.422 175.963 174.600 -0.097 0.000 1.033 170 S CA 1.445 59.588 58.200 -0.094 0.000 1.021 170 S CB -0.680 62.474 63.200 -0.076 0.000 0.968 170 S HN 0.818 nan 8.310 nan 0.000 0.426 171 G N 0.562 109.297 108.800 -0.109 0.000 2.188 171 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.112 171 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.112 171 G C -0.450 174.427 174.900 -0.038 0.000 1.048 171 G CA -0.012 45.035 45.100 -0.089 0.000 0.720 171 G HN 0.745 nan 8.290 nan 0.000 0.487 172 E N 0.018 120.187 120.200 -0.050 0.000 2.274 172 E HA 0.383 4.733 4.350 -0.000 0.000 0.269 172 E C -0.616 175.920 176.600 -0.107 0.000 0.891 172 E CA -0.923 55.434 56.400 -0.072 0.000 0.784 172 E CB 0.867 30.527 29.700 -0.066 0.000 1.225 172 E HN 0.130 nan 8.360 nan 0.000 0.412 173 N N 4.092 122.646 118.700 -0.244 0.000 2.739 173 N HA 0.090 4.830 4.740 -0.000 0.000 0.266 173 N C -1.012 174.346 175.510 -0.253 0.000 1.168 173 N CA -0.215 52.684 53.050 -0.251 0.000 1.055 173 N CB 0.437 38.660 38.487 -0.441 0.000 1.393 173 N HN 0.152 nan 8.380 nan 0.000 0.514 174 V N 3.349 123.184 119.914 -0.131 0.000 2.450 174 V HA 0.005 4.124 4.120 -0.000 0.000 0.281 174 V C 0.549 176.589 176.094 -0.089 0.000 1.019 174 V CA 0.015 62.248 62.300 -0.111 0.000 1.062 174 V CB 0.843 32.625 31.823 -0.069 0.000 0.979 174 V HN 0.368 nan 8.190 nan 0.000 0.477 175 V N 4.446 124.281 119.914 -0.131 0.000 2.727 175 V HA 0.219 4.339 4.120 -0.000 0.000 0.336 175 V C 0.568 176.600 176.094 -0.104 0.000 1.228 175 V CA -0.377 61.867 62.300 -0.093 0.000 1.270 175 V CB 0.025 31.775 31.823 -0.121 0.000 1.486 175 V HN 0.919 nan 8.190 nan 0.000 0.638 176 E N 2.180 122.333 120.200 -0.079 0.000 1.999 176 E HA 0.304 4.653 4.350 -0.000 0.000 0.296 176 E C 0.323 176.898 176.600 -0.042 0.000 1.187 176 E CA 0.004 56.365 56.400 -0.066 0.000 1.229 176 E CB 0.407 30.073 29.700 -0.055 0.000 1.131 176 E HN 0.567 nan 8.360 nan 0.000 0.478 177 R N 0.526 121.005 120.500 -0.035 0.000 3.212 177 R HA 0.269 4.609 4.340 -0.000 0.000 0.240 177 R C 0.356 176.649 176.300 -0.012 0.000 1.470 177 R CA -0.875 55.215 56.100 -0.017 0.000 1.041 177 R CB 1.019 31.317 30.300 -0.003 0.000 1.494 177 R HN 0.174 nan 8.270 nan 0.000 0.502 178 D N -0.784 119.615 120.400 -0.003 0.000 4.597 178 D HA -0.268 4.372 4.640 -0.000 0.000 0.241 178 D C 0.760 177.058 176.300 -0.003 0.000 0.587 178 D CA 2.420 56.421 54.000 0.001 0.000 1.574 178 D CB -0.955 39.852 40.800 0.012 0.000 0.966 178 D HN 0.759 nan 8.370 nan 0.000 0.383 179 G N 0.212 109.009 108.800 -0.006 0.000 4.417 179 G HA2 0.451 4.411 3.960 -0.000 0.000 0.221 179 G HA3 0.451 4.411 3.960 -0.000 0.000 0.221 179 G C -0.230 174.663 174.900 -0.011 0.000 1.003 179 G CA -0.151 44.945 45.100 -0.007 0.000 0.832 179 G HN 0.270 nan 8.290 nan 0.000 0.356 180 L N 0.334 121.544 121.223 -0.022 0.000 2.466 180 L HA 0.525 4.865 4.340 -0.000 0.000 0.258 180 L C 0.038 176.873 176.870 -0.058 0.000 0.973 180 L CA -0.977 53.844 54.840 -0.033 0.000 0.826 180 L CB 2.417 44.458 42.059 -0.030 0.000 1.372 180 L HN 0.024 nan 8.230 nan 0.000 0.409 181 S N 2.942 118.608 115.700 -0.056 0.000 4.183 181 S HA 0.278 4.748 4.470 -0.000 0.000 0.195 181 S C 0.193 174.725 174.600 -0.113 0.000 1.421 181 S CA -0.641 57.517 58.200 -0.070 0.000 0.920 181 S CB -0.801 62.371 63.200 -0.045 0.000 1.525 181 S HN 0.241 nan 8.310 nan 0.000 0.447 182 I N 5.526 125.982 120.570 -0.190 0.000 2.556 182 I HA 0.321 4.491 4.170 -0.000 0.000 0.284 182 I C 0.793 176.706 176.117 -0.339 0.000 1.114 182 I CA 0.343 61.426 61.300 -0.362 0.000 1.418 182 I CB -0.025 37.587 38.000 -0.646 0.000 1.394 182 I HN 0.624 nan 8.210 nan 0.000 0.552 183 R N 5.088 125.429 120.500 -0.266 0.000 2.716 183 R HA 0.750 5.090 4.340 -0.000 0.000 0.271 183 R C -1.762 174.585 176.300 0.078 0.000 1.028 183 R CA -0.900 55.107 56.100 -0.155 0.000 0.883 183 R CB 2.477 32.721 30.300 -0.092 0.000 1.250 183 R HN 0.775 nan 8.270 nan 0.000 0.465 184 H N -2.754 116.348 119.070 0.053 0.000 3.057 184 H HA 0.410 4.966 4.556 -0.000 0.000 0.308 184 H C -3.264 172.151 175.328 0.145 0.000 1.276 184 H CA -1.511 54.645 56.048 0.180 0.000 1.325 184 H CB 1.109 31.124 29.762 0.421 0.000 1.963 184 H HN 0.459 nan 8.280 nan 0.000 0.524 185 P HA 0.329 nan 4.420 nan 0.000 0.267 185 P C -0.663 176.771 177.300 0.224 0.000 1.201 185 P CA 0.638 63.831 63.100 0.154 0.000 0.775 185 P CB 0.587 32.378 31.700 0.153 0.000 0.854 186 A N 2.197 125.114 122.820 0.162 0.000 3.307 186 A HA 0.354 4.674 4.320 -0.000 0.000 0.289 186 A C -0.310 177.414 177.584 0.233 0.000 1.138 186 A CA -0.407 51.811 52.037 0.302 0.000 0.860 186 A CB 0.062 19.267 19.000 0.342 0.000 1.318 186 A HN 0.352 nan 8.150 nan 0.000 0.551 187 R N 1.563 122.169 120.500 0.177 0.000 2.296 187 R HA 0.638 4.978 4.340 -0.000 0.000 0.327 187 R C -0.895 175.474 176.300 0.115 0.000 1.137 187 R CA -0.175 55.947 56.100 0.035 0.000 1.020 187 R CB -0.578 29.742 30.300 0.032 0.000 1.110 187 R HN 0.654 nan 8.270 nan 0.000 0.499 188 F N 0.323 120.248 119.950 -0.041 0.000 2.626 188 F HA 0.578 5.105 4.527 -0.000 0.000 0.311 188 F C -1.190 174.517 175.800 -0.155 0.000 1.088 188 F CA -1.576 56.375 58.000 -0.081 0.000 0.949 188 F CB 1.075 40.062 39.000 -0.023 0.000 1.322 188 F HN -0.130 nan 8.300 nan 0.000 0.461 189 V N 3.363 123.198 119.914 -0.131 0.000 2.389 189 V HA 0.192 4.312 4.120 -0.000 0.000 0.264 189 V C -0.176 175.923 176.094 0.009 0.000 1.049 189 V CA -0.380 61.749 62.300 -0.285 0.000 0.932 189 V CB 0.841 32.183 31.823 -0.801 0.000 1.011 189 V HN 0.700 nan 8.190 nan 0.000 0.475 190 L N 7.560 128.791 121.223 0.013 0.000 2.363 190 L HA 0.271 4.611 4.340 -0.000 0.000 0.286 190 L C 0.238 177.189 176.870 0.135 0.000 1.106 190 L CA 0.580 55.512 54.840 0.154 0.000 0.859 190 L CB 0.876 42.970 42.059 0.059 0.000 1.223 190 L HN 0.478 nan 8.230 nan 0.000 0.446 191 V N 5.541 125.565 119.914 0.185 0.000 2.223 191 V HA 0.260 4.380 4.120 -0.000 0.000 0.249 191 V C 1.251 177.386 176.094 0.068 0.000 1.233 191 V CA -0.152 62.254 62.300 0.177 0.000 1.131 191 V CB -0.016 32.000 31.823 0.321 0.000 1.298 191 V HN 0.871 nan 8.190 nan 0.000 0.498 192 G N 2.730 111.577 108.800 0.079 0.000 2.716 192 G HA2 0.254 4.214 3.960 -0.000 0.000 0.296 192 G HA3 0.254 4.214 3.960 -0.000 0.000 0.296 192 G C 0.411 175.223 174.900 -0.147 0.000 0.811 192 G CA 0.067 45.188 45.100 0.035 0.000 1.758 192 G HN 0.617 nan 8.290 nan 0.000 0.512 193 S N 1.408 116.977 115.700 -0.218 0.000 2.614 193 S HA 0.836 5.306 4.470 -0.000 0.000 0.265 193 S C 0.587 175.095 174.600 -0.155 0.000 1.303 193 S CA 0.438 58.522 58.200 -0.193 0.000 1.000 193 S CB 1.170 64.224 63.200 -0.245 0.000 0.935 193 S HN 1.426 nan 8.310 nan 0.000 0.551 194 G N 1.809 110.570 108.800 -0.064 0.000 2.328 194 G HA2 0.316 4.276 3.960 -0.000 0.000 0.295 194 G HA3 0.316 4.276 3.960 -0.000 0.000 0.295 194 G C -1.419 173.537 174.900 0.094 0.000 1.413 194 G CA -0.697 44.401 45.100 -0.003 0.000 0.817 194 G HN 0.980 nan 8.290 nan 0.000 0.546 195 N N 0.149 118.902 118.700 0.089 0.000 2.354 195 N HA 0.419 5.159 4.740 -0.000 0.000 0.246 195 N C -1.674 173.911 175.510 0.126 0.000 1.285 195 N CA -1.025 52.078 53.050 0.089 0.000 0.925 195 N CB 0.473 38.984 38.487 0.039 0.000 1.174 195 N HN 0.150 nan 8.380 nan 0.000 0.478 196 P HA -0.137 nan 4.420 nan 0.000 0.216 196 P C -0.265 176.805 177.300 -0.384 0.000 1.154 196 P CA 1.795 64.751 63.100 -0.239 0.000 0.865 196 P CB 0.138 31.728 31.700 -0.182 0.000 0.789 197 E N -3.044 117.061 120.200 -0.158 0.000 2.401 197 E HA 0.087 4.437 4.350 -0.000 0.000 0.283 197 E C -0.557 176.016 176.600 -0.045 0.000 1.053 197 E CA -0.183 56.150 56.400 -0.111 0.000 0.842 197 E CB 1.031 30.637 29.700 -0.157 0.000 1.222 197 E HN -0.124 nan 8.360 nan 0.000 0.429 198 E N 0.889 121.080 120.200 -0.016 0.000 2.414 198 E HA 0.310 4.660 4.350 -0.000 0.000 0.208 198 E C 0.164 176.761 176.600 -0.004 0.000 0.820 198 E CA 0.653 57.050 56.400 -0.005 0.000 1.143 198 E CB 0.680 30.385 29.700 0.009 0.000 1.150 198 E HN 0.560 nan 8.360 nan 0.000 0.540 199 G N 1.370 110.169 108.800 -0.001 0.000 3.373 199 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.235 199 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.235 199 G C -0.789 174.118 174.900 0.011 0.000 3.905 199 G CA -0.253 44.848 45.100 0.002 0.000 0.462 199 G HN 0.133 nan 8.290 nan 0.000 0.298 200 D N 0.014 120.421 120.400 0.013 0.000 2.733 200 D HA -0.167 4.473 4.640 -0.000 0.000 0.232 200 D C 0.924 177.246 176.300 0.037 0.000 1.161 200 D CA 0.903 54.918 54.000 0.025 0.000 0.653 200 D CB -0.409 40.403 40.800 0.020 0.000 1.052 200 D HN 0.535 nan 8.370 nan 0.000 0.424 201 L N 1.268 122.515 121.223 0.041 0.000 2.500 201 L HA -0.009 4.331 4.340 -0.000 0.000 0.272 201 L C 1.345 178.255 176.870 0.066 0.000 1.149 201 L CA -0.153 54.715 54.840 0.048 0.000 0.897 201 L CB 0.405 42.491 42.059 0.046 0.000 1.178 201 L HN 0.175 nan 8.230 nan 0.000 0.473 202 R N 2.483 123.018 120.500 0.059 0.000 2.800 202 R HA -0.212 4.128 4.340 -0.000 0.000 0.246 202 R C -2.313 174.039 176.300 0.087 0.000 0.855 202 R CA 0.022 56.162 56.100 0.066 0.000 0.631 202 R CB -1.684 28.654 30.300 0.064 0.000 1.386 202 R HN 0.450 nan 8.270 nan 0.000 0.519 203 P HA -0.183 nan 4.420 nan 0.000 0.217 203 P C 1.167 178.531 177.300 0.106 0.000 1.148 203 P CA 1.392 64.550 63.100 0.098 0.000 0.828 203 P CB 0.159 31.902 31.700 0.073 0.000 0.783 204 Q N -0.886 118.960 119.800 0.078 0.000 2.096 204 Q HA -0.122 4.218 4.340 -0.000 0.000 0.204 204 Q C 2.103 178.142 176.000 0.065 0.000 0.982 204 Q CA 1.383 57.223 55.803 0.062 0.000 0.850 204 Q CB -1.063 27.698 28.738 0.039 0.000 0.901 204 Q HN 0.290 nan 8.270 nan 0.000 0.422 205 L N -0.662 120.608 121.223 0.078 0.000 2.131 205 L HA -0.067 4.273 4.340 -0.000 0.000 0.206 205 L C 2.058 179.040 176.870 0.187 0.000 1.087 205 L CA 0.564 55.440 54.840 0.060 0.000 0.767 205 L CB -0.401 41.702 42.059 0.073 0.000 0.917 205 L HN 0.236 nan 8.230 nan 0.000 0.441 206 L N -0.314 121.088 121.223 0.297 0.000 2.079 206 L HA -0.257 4.083 4.340 -0.000 0.000 0.210 206 L C 2.399 179.515 176.870 0.410 0.000 1.081 206 L CA 1.295 56.387 54.840 0.419 0.000 0.752 206 L CB -0.659 41.562 42.059 0.269 0.000 0.896 206 L HN 0.375 nan 8.230 nan 0.000 0.433 207 D N 0.582 121.160 120.400 0.297 0.000 2.117 207 D HA -0.180 4.460 4.640 -0.000 0.000 0.197 207 D C 2.229 178.664 176.300 0.224 0.000 0.987 207 D CA 1.152 55.334 54.000 0.304 0.000 0.829 207 D CB 0.137 41.037 40.800 0.166 0.000 0.961 207 D HN 0.256 nan 8.370 nan 0.000 0.460 208 R N -0.819 119.720 120.500 0.064 0.000 2.200 208 R HA -0.074 4.266 4.340 -0.000 0.000 0.234 208 R C 0.835 177.027 176.300 -0.181 0.000 1.127 208 R CA 0.133 56.185 56.100 -0.079 0.000 0.989 208 R CB -0.240 29.954 30.300 -0.177 0.000 0.869 208 R HN 0.137 nan 8.270 nan 0.000 0.459 209 F N -0.449 119.341 119.950 -0.265 0.000 2.545 209 F HA -0.001 4.526 4.527 -0.000 0.000 0.348 209 F C 1.916 177.478 175.800 -0.397 0.000 1.163 209 F CA 0.381 58.120 58.000 -0.435 0.000 1.331 209 F CB 0.484 39.074 39.000 -0.683 0.000 1.138 209 F HN -0.016 nan 8.300 nan 0.000 0.602 210 G N 2.280 111.070 108.800 -0.018 0.000 2.670 210 G HA2 0.146 4.106 3.960 -0.000 0.000 0.215 210 G HA3 0.146 4.106 3.960 -0.000 0.000 0.215 210 G C 0.034 175.045 174.900 0.184 0.000 1.359 210 G CA -0.041 45.100 45.100 0.069 0.000 0.897 210 G HN 0.379 nan 8.290 nan 0.000 0.552 211 L N 0.263 121.555 121.223 0.114 0.000 2.322 211 L HA 0.610 4.950 4.340 -0.000 0.000 0.269 211 L C -0.490 176.422 176.870 0.071 0.000 1.012 211 L CA -0.772 54.156 54.840 0.145 0.000 0.815 211 L CB 2.420 44.529 42.059 0.084 0.000 1.295 211 L HN 0.409 nan 8.230 nan 0.000 0.438 212 S N -0.383 115.364 115.700 0.078 0.000 2.575 212 S HA 0.482 4.952 4.470 -0.000 0.000 0.278 212 S C -0.792 173.801 174.600 -0.011 0.000 1.139 212 S CA -0.856 57.272 58.200 -0.120 0.000 0.954 212 S CB 1.570 64.632 63.200 -0.230 0.000 1.054 212 S HN 0.194 nan 8.310 nan 0.000 0.483 213 V N 2.608 122.499 119.914 -0.040 0.000 2.434 213 V HA 0.115 4.235 4.120 -0.000 0.000 0.281 213 V C 0.836 177.077 176.094 0.245 0.000 1.005 213 V CA 0.119 62.475 62.300 0.094 0.000 1.089 213 V CB -0.363 31.511 31.823 0.086 0.000 0.978 213 V HN 0.970 nan 8.190 nan 0.000 0.474 214 E N 4.452 124.764 120.200 0.185 0.000 2.493 214 E HA -0.010 4.340 4.350 -0.000 0.000 0.255 214 E C 0.552 177.239 176.600 0.144 0.000 0.999 214 E CA 0.479 56.986 56.400 0.178 0.000 0.934 214 E CB 1.248 31.007 29.700 0.100 0.000 0.940 214 E HN 0.410 nan 8.360 nan 0.000 0.473 215 V N 6.040 126.022 119.914 0.114 0.000 2.649 215 V HA -0.111 4.009 4.120 -0.000 0.000 0.248 215 V C 1.752 177.850 176.094 0.007 0.000 1.054 215 V CA 1.294 63.617 62.300 0.038 0.000 1.073 215 V CB -0.283 31.493 31.823 -0.079 0.000 0.699 215 V HN 0.820 nan 8.190 nan 0.000 0.463 216 L N 0.402 121.623 121.223 -0.004 0.000 2.127 216 L HA -0.080 4.260 4.340 -0.000 0.000 0.211 216 L C 1.274 178.149 176.870 0.009 0.000 1.089 216 L CA 0.945 55.781 54.840 -0.006 0.000 0.757 216 L CB -0.585 41.469 42.059 -0.009 0.000 0.899 216 L HN 0.264 nan 8.230 nan 0.000 0.434 217 S N 0.297 116.011 115.700 0.023 0.000 2.455 217 S HA 0.252 4.722 4.470 -0.000 0.000 0.278 217 S C -2.019 172.598 174.600 0.029 0.000 1.216 217 S CA -1.023 57.192 58.200 0.026 0.000 1.055 217 S CB 0.719 63.939 63.200 0.032 0.000 0.939 217 S HN -0.016 nan 8.310 nan 0.000 0.494 218 P HA 0.278 nan 4.420 nan 0.000 0.269 218 P C -0.099 177.220 177.300 0.033 0.000 1.215 218 P CA -0.177 62.938 63.100 0.025 0.000 0.780 218 P CB 0.591 32.303 31.700 0.020 0.000 0.898 219 R N 0.909 121.431 120.500 0.036 0.000 2.855 219 R HA 0.301 4.641 4.340 -0.000 0.000 0.266 219 R C -0.341 175.986 176.300 0.044 0.000 1.034 219 R CA -0.931 55.195 56.100 0.044 0.000 0.944 219 R CB 1.343 31.674 30.300 0.052 0.000 1.219 219 R HN 0.547 nan 8.270 nan 0.000 0.474 220 D N 0.033 120.465 120.400 0.052 0.000 2.384 220 D HA 0.041 4.681 4.640 -0.000 0.000 0.244 220 D C 0.383 176.714 176.300 0.052 0.000 1.251 220 D CA -0.224 53.808 54.000 0.053 0.000 0.961 220 D CB 1.199 42.038 40.800 0.066 0.000 1.116 220 D HN 0.148 nan 8.370 nan 0.000 0.484 221 V N 0.089 120.030 119.914 0.045 0.000 3.570 221 V HA -0.072 4.048 4.120 -0.000 0.000 0.257 221 V C 1.959 178.074 176.094 0.036 0.000 1.272 221 V CA 0.310 62.633 62.300 0.038 0.000 1.079 221 V CB -0.296 31.543 31.823 0.027 0.000 0.829 221 V HN 0.401 nan 8.190 nan 0.000 0.454 222 E N 1.028 121.254 120.200 0.043 0.000 2.130 222 E HA -0.192 4.158 4.350 -0.000 0.000 0.196 222 E C 2.205 178.822 176.600 0.028 0.000 0.998 222 E CA 1.938 58.359 56.400 0.035 0.000 0.806 222 E CB -0.786 28.943 29.700 0.048 0.000 0.738 222 E HN 0.512 nan 8.360 nan 0.000 0.459 223 T N 1.054 115.652 114.554 0.074 0.000 2.822 223 T HA -0.165 4.185 4.350 -0.000 0.000 0.270 223 T C 1.633 176.342 174.700 0.016 0.000 1.064 223 T CA 0.987 63.146 62.100 0.098 0.000 1.131 223 T CB -0.056 68.926 68.868 0.190 0.000 0.858 223 T HN 0.092 nan 8.240 nan 0.000 0.483 224 R N 0.675 121.184 120.500 0.014 0.000 2.082 224 R HA -0.054 4.286 4.340 -0.000 0.000 0.234 224 R C 2.560 178.840 176.300 -0.034 0.000 1.136 224 R CA 1.104 57.202 56.100 -0.004 0.000 0.935 224 R CB -1.355 28.948 30.300 0.004 0.000 0.842 224 R HN 0.343 nan 8.270 nan 0.000 0.430 225 V N 1.463 121.354 119.914 -0.038 0.000 2.332 225 V HA -0.247 3.873 4.120 -0.000 0.000 0.248 225 V C 2.460 178.499 176.094 -0.093 0.000 1.055 225 V CA 2.116 64.386 62.300 -0.051 0.000 1.038 225 V CB -0.581 31.220 31.823 -0.037 0.000 0.651 225 V HN 0.307 nan 8.190 nan 0.000 0.450 226 E N 0.739 120.849 120.200 -0.150 0.000 2.033 226 E HA -0.212 4.138 4.350 -0.000 0.000 0.199 226 E C 2.058 178.494 176.600 -0.274 0.000 1.011 226 E CA 2.188 58.411 56.400 -0.295 0.000 0.815 226 E CB -0.555 28.796 29.700 -0.583 0.000 0.755 226 E HN 0.313 nan 8.360 nan 0.000 0.451 227 V N 0.923 120.709 119.914 -0.214 0.000 2.287 227 V HA -0.285 3.835 4.120 -0.000 0.000 0.248 227 V C 2.487 178.527 176.094 -0.091 0.000 1.053 227 V CA 2.075 64.295 62.300 -0.132 0.000 1.027 227 V CB -0.560 31.229 31.823 -0.057 0.000 0.646 227 V HN 0.344 nan 8.190 nan 0.000 0.447 228 I N -0.196 120.329 120.570 -0.075 0.000 2.208 228 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 228 I C 2.746 178.828 176.117 -0.059 0.000 1.097 228 I CA 1.743 63.009 61.300 -0.056 0.000 1.363 228 I CB -0.442 37.531 38.000 -0.046 0.000 1.051 228 I HN 0.255 nan 8.210 nan 0.000 0.413 229 R N 1.680 122.138 120.500 -0.070 0.000 2.081 229 R HA -0.109 4.231 4.340 -0.000 0.000 0.235 229 R C 2.210 178.466 176.300 -0.073 0.000 1.131 229 R CA 1.597 57.656 56.100 -0.067 0.000 0.960 229 R CB -0.432 29.839 30.300 -0.048 0.000 0.856 229 R HN 0.264 nan 8.270 nan 0.000 0.436 230 R N -0.498 119.970 120.500 -0.053 0.000 2.189 230 R HA -0.031 4.309 4.340 -0.000 0.000 0.218 230 R C 2.133 178.439 176.300 0.010 0.000 1.074 230 R CA 1.122 57.213 56.100 -0.014 0.000 0.991 230 R CB -0.225 30.046 30.300 -0.049 0.000 0.883 230 R HN 0.062 nan 8.270 nan 0.000 0.457 231 R N 1.586 122.084 120.500 -0.003 0.000 2.062 231 R HA -0.110 4.230 4.340 -0.000 0.000 0.229 231 R C 1.853 178.164 176.300 0.019 0.000 1.128 231 R CA 1.851 57.971 56.100 0.032 0.000 0.960 231 R CB -0.652 29.641 30.300 -0.012 0.000 0.855 231 R HN 0.211 nan 8.270 nan 0.000 0.432 232 D N -0.670 119.709 120.400 -0.034 0.000 2.077 232 D HA -0.106 4.534 4.640 -0.000 0.000 0.193 232 D C -0.191 176.060 176.300 -0.081 0.000 0.989 232 D CA 1.605 55.569 54.000 -0.060 0.000 0.831 232 D CB -0.136 40.617 40.800 -0.079 0.000 0.979 232 D HN 0.234 nan 8.370 nan 0.000 0.449 233 T N 1.020 115.469 114.554 -0.175 0.000 4.219 233 T HA 0.052 4.402 4.350 -0.000 0.000 0.263 233 T C -0.217 174.406 174.700 -0.129 0.000 1.217 233 T CA -0.089 61.815 62.100 -0.327 0.000 1.145 233 T CB 0.010 68.359 68.868 -0.864 0.000 1.298 233 T HN 0.296 nan 8.240 nan 0.000 0.999 234 Y N 0.772 120.990 120.300 -0.136 0.000 3.194 234 Y HA 0.118 4.668 4.550 -0.000 0.000 0.205 234 Y C -0.765 175.116 175.900 -0.031 0.000 1.058 234 Y CA -0.524 57.554 58.100 -0.038 0.000 1.568 234 Y CB -0.005 38.444 38.460 -0.019 0.000 1.421 234 Y HN 0.242 nan 8.280 nan 0.000 0.394 235 D N 3.211 123.570 120.400 -0.068 0.000 2.349 235 D HA 0.426 5.066 4.640 -0.000 0.000 0.266 235 D C 0.971 177.225 176.300 -0.076 0.000 1.293 235 D CA 1.445 55.342 54.000 -0.172 0.000 0.926 235 D CB 0.517 41.224 40.800 -0.155 0.000 1.090 235 D HN 0.573 nan 8.370 nan 0.000 0.502 236 A N 3.069 125.853 122.820 -0.061 0.000 2.996 236 A HA -0.250 4.070 4.320 -0.000 0.000 0.257 236 A C 0.367 177.953 177.584 0.002 0.000 1.394 236 A CA 0.599 52.621 52.037 -0.026 0.000 0.820 236 A CB -2.149 16.830 19.000 -0.035 0.000 1.054 236 A HN 0.602 nan 8.150 nan 0.000 0.619 237 D N -0.282 120.144 120.400 0.042 0.000 2.493 237 D HA 0.384 5.024 4.640 -0.000 0.000 0.240 237 D C -1.426 174.909 176.300 0.057 0.000 1.142 237 D CA -0.647 53.388 54.000 0.059 0.000 0.872 237 D CB 0.590 41.481 40.800 0.152 0.000 1.173 237 D HN 0.231 nan 8.370 nan 0.000 0.467 238 P HA 0.032 nan 4.420 nan 0.000 0.277 238 P C -0.757 176.578 177.300 0.058 0.000 1.617 238 P CA 0.147 63.271 63.100 0.039 0.000 0.829 238 P CB -0.288 31.427 31.700 0.026 0.000 1.774 239 K N -1.058 119.388 120.400 0.077 0.000 3.096 239 K HA -0.272 4.048 4.320 -0.000 0.000 0.266 239 K C 0.401 177.054 176.600 0.088 0.000 1.043 239 K CA 0.396 56.730 56.287 0.080 0.000 0.758 239 K CB -1.208 31.323 32.500 0.052 0.000 1.260 239 K HN 0.305 nan 8.250 nan 0.000 0.481 240 A N 0.012 122.916 122.820 0.141 0.000 2.121 240 A HA 0.261 4.581 4.320 -0.000 0.000 0.215 240 A C 1.157 178.876 177.584 0.224 0.000 1.861 240 A CA 0.178 52.318 52.037 0.171 0.000 0.850 240 A CB -0.431 18.710 19.000 0.235 0.000 1.346 240 A HN 0.219 nan 8.150 nan 0.000 0.597 241 F N 1.235 121.210 119.950 0.041 0.000 2.269 241 F HA -0.018 4.509 4.527 -0.000 0.000 0.301 241 F C 2.038 177.913 175.800 0.125 0.000 1.082 241 F CA 0.640 58.700 58.000 0.100 0.000 1.360 241 F CB -0.577 38.527 39.000 0.173 0.000 1.041 241 F HN 0.089 nan 8.300 nan 0.000 0.512 242 L N -0.455 120.927 121.223 0.264 0.000 1.989 242 L HA -0.231 4.109 4.340 -0.000 0.000 0.211 242 L C 2.338 179.273 176.870 0.109 0.000 1.071 242 L CA 1.658 56.603 54.840 0.176 0.000 0.749 242 L CB -0.706 41.453 42.059 0.165 0.000 0.890 242 L HN 0.128 nan 8.230 nan 0.000 0.431 243 E N -0.152 120.085 120.200 0.062 0.000 2.006 243 E HA -0.268 4.082 4.350 -0.000 0.000 0.192 243 E C 1.892 178.453 176.600 -0.065 0.000 0.993 243 E CA 1.144 57.547 56.400 0.005 0.000 0.808 243 E CB -0.183 29.511 29.700 -0.009 0.000 0.764 243 E HN 0.352 nan 8.360 nan 0.000 0.449 244 E N 0.922 121.015 120.200 -0.180 0.000 2.132 244 E HA -0.261 4.089 4.350 -0.000 0.000 0.218 244 E C 1.626 177.969 176.600 -0.429 0.000 1.058 244 E CA 2.303 58.454 56.400 -0.415 0.000 0.882 244 E CB -0.758 28.509 29.700 -0.723 0.000 0.774 244 E HN 0.427 nan 8.360 nan 0.000 0.467 245 W N -0.168 121.060 121.300 -0.121 0.000 2.518 245 W HA 0.145 4.805 4.660 -0.000 0.000 0.273 245 W C 2.467 178.948 176.519 -0.064 0.000 1.247 245 W CA 0.025 57.309 57.345 -0.102 0.000 1.288 245 W CB -0.083 29.303 29.460 -0.122 0.000 1.107 245 W HN -0.011 nan 8.180 nan 0.000 0.586 246 R N 0.356 120.937 120.500 0.134 0.000 2.140 246 R HA -0.195 4.145 4.340 -0.000 0.000 0.250 246 R C -0.657 175.680 176.300 0.062 0.000 1.150 246 R CA 1.718 57.869 56.100 0.084 0.000 0.966 246 R CB -2.226 28.108 30.300 0.056 0.000 0.869 246 R HN 0.172 nan 8.270 nan 0.000 0.445 247 P HA -0.121 nan 4.420 nan 0.000 0.215 247 P C 0.941 178.271 177.300 0.049 0.000 1.157 247 P CA 1.489 64.605 63.100 0.027 0.000 0.868 247 P CB -0.010 31.689 31.700 -0.003 0.000 0.788 248 K N -0.551 119.897 120.400 0.079 0.000 2.097 248 K HA -0.144 4.176 4.320 -0.000 0.000 0.206 248 K C 1.703 178.353 176.600 0.083 0.000 1.049 248 K CA 1.522 57.870 56.287 0.102 0.000 0.933 248 K CB -1.022 31.590 32.500 0.187 0.000 0.717 248 K HN 0.142 nan 8.250 nan 0.000 0.442 249 D N 0.128 120.579 120.400 0.086 0.000 2.104 249 D HA -0.162 4.478 4.640 -0.000 0.000 0.194 249 D C 1.762 178.091 176.300 0.048 0.000 0.994 249 D CA 1.204 55.238 54.000 0.057 0.000 0.830 249 D CB -0.094 40.741 40.800 0.057 0.000 0.959 249 D HN 0.087 nan 8.370 nan 0.000 0.452 250 M N 0.799 120.428 119.600 0.048 0.000 2.175 250 M HA -0.094 4.386 4.480 -0.000 0.000 0.264 250 M C 1.464 177.787 176.300 0.038 0.000 1.063 250 M CA 1.076 56.400 55.300 0.040 0.000 1.119 250 M CB -0.780 31.841 32.600 0.035 0.000 1.377 250 M HN -0.005 nan 8.290 nan 0.000 0.415 251 D N 0.744 121.169 120.400 0.041 0.000 2.092 251 D HA -0.127 4.513 4.640 -0.000 0.000 0.193 251 D C 2.151 178.475 176.300 0.041 0.000 0.994 251 D CA 1.314 55.337 54.000 0.039 0.000 0.828 251 D CB -0.278 40.548 40.800 0.044 0.000 0.963 251 D HN 0.373 nan 8.370 nan 0.000 0.450 252 I N 0.870 121.467 120.570 0.046 0.000 2.163 252 I HA -0.243 3.927 4.170 -0.000 0.000 0.243 252 I C 2.691 178.834 176.117 0.042 0.000 1.085 252 I CA 0.824 62.152 61.300 0.046 0.000 1.347 252 I CB -0.319 37.708 38.000 0.045 0.000 1.044 252 I HN -0.048 nan 8.210 nan 0.000 0.408 253 R N 1.739 122.263 120.500 0.041 0.000 2.105 253 R HA -0.246 4.094 4.340 -0.000 0.000 0.239 253 R C 1.924 178.245 176.300 0.035 0.000 1.135 253 R CA 2.075 58.199 56.100 0.040 0.000 0.967 253 R CB -0.989 29.335 30.300 0.041 0.000 0.861 253 R HN 0.524 nan 8.270 nan 0.000 0.442 254 N N 0.082 118.802 118.700 0.033 0.000 2.043 254 N HA -0.203 4.537 4.740 -0.000 0.000 0.193 254 N C 1.494 177.020 175.510 0.027 0.000 1.037 254 N CA 1.432 54.498 53.050 0.028 0.000 0.851 254 N CB -0.052 38.451 38.487 0.026 0.000 1.027 254 N HN 0.309 nan 8.380 nan 0.000 0.422 255 Q N 0.674 120.491 119.800 0.029 0.000 2.170 255 Q HA -0.031 4.309 4.340 -0.000 0.000 0.203 255 Q C 2.341 178.357 176.000 0.026 0.000 0.976 255 Q CA 0.651 56.470 55.803 0.026 0.000 0.858 255 Q CB -0.230 28.524 28.738 0.027 0.000 0.907 255 Q HN 0.595 nan 8.270 nan 0.000 0.433 256 I N 0.623 121.211 120.570 0.030 0.000 2.335 256 I HA -0.300 3.870 4.170 -0.000 0.000 0.251 256 I C 2.191 178.323 176.117 0.026 0.000 1.129 256 I CA 0.894 62.212 61.300 0.031 0.000 1.402 256 I CB -0.326 37.696 38.000 0.038 0.000 1.069 256 I HN 0.158 nan 8.210 nan 0.000 0.424 257 L N 0.192 121.430 121.223 0.026 0.000 2.017 257 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 257 L C 2.510 179.392 176.870 0.020 0.000 1.073 257 L CA 1.538 56.392 54.840 0.022 0.000 0.745 257 L CB -0.702 41.370 42.059 0.022 0.000 0.894 257 L HN 0.235 nan 8.230 nan 0.000 0.432 258 E N 0.205 120.417 120.200 0.020 0.000 2.118 258 E HA -0.230 4.120 4.350 -0.000 0.000 0.195 258 E C 2.285 178.897 176.600 0.020 0.000 0.992 258 E CA 1.095 57.507 56.400 0.020 0.000 0.804 258 E CB -0.131 29.581 29.700 0.021 0.000 0.741 258 E HN 0.507 nan 8.360 nan 0.000 0.458 259 A N 1.585 124.417 122.820 0.021 0.000 1.883 259 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 259 A C 2.079 179.674 177.584 0.018 0.000 1.186 259 A CA 1.411 53.460 52.037 0.020 0.000 0.624 259 A CB -0.414 18.597 19.000 0.019 0.000 0.822 259 A HN 0.096 nan 8.150 nan 0.000 0.444 260 R N -0.925 119.585 120.500 0.017 0.000 2.092 260 R HA -0.090 4.250 4.340 -0.000 0.000 0.231 260 R C 2.160 178.467 176.300 0.013 0.000 1.119 260 R CA 1.110 57.218 56.100 0.014 0.000 0.970 260 R CB -0.240 30.068 30.300 0.013 0.000 0.864 260 R HN 0.484 nan 8.270 nan 0.000 0.440 261 E N 1.032 121.241 120.200 0.015 0.000 2.110 261 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 261 E C 1.587 178.196 176.600 0.014 0.000 0.988 261 E CA 1.301 57.709 56.400 0.014 0.000 0.804 261 E CB 0.131 29.839 29.700 0.014 0.000 0.745 261 E HN 0.282 nan 8.360 nan 0.000 0.458 262 R N -0.068 120.442 120.500 0.017 0.000 2.317 262 R HA 0.148 4.488 4.340 -0.000 0.000 0.208 262 R C 2.362 178.673 176.300 0.018 0.000 0.914 262 R CA -0.195 55.916 56.100 0.018 0.000 1.060 262 R CB 0.049 30.363 30.300 0.023 0.000 1.015 262 R HN 0.143 nan 8.270 nan 0.000 0.498 263 L N 2.493 123.726 121.223 0.016 0.000 1.970 263 L HA -0.089 4.251 4.340 -0.000 0.000 0.212 263 L C -0.802 176.075 176.870 0.012 0.000 1.071 263 L CA 1.641 56.489 54.840 0.014 0.000 0.751 263 L CB -0.510 41.555 42.059 0.010 0.000 0.889 263 L HN 0.079 nan 8.230 nan 0.000 0.432 264 P HA 0.069 nan 4.420 nan 0.000 0.255 264 P C -0.768 176.538 177.300 0.011 0.000 1.427 264 P CA 0.441 63.546 63.100 0.009 0.000 0.863 264 P CB 0.122 31.826 31.700 0.006 0.000 1.444 265 K N -0.873 119.535 120.400 0.014 0.000 2.466 265 K HA 0.641 4.961 4.320 -0.000 0.000 0.260 265 K C -1.182 175.429 176.600 0.018 0.000 1.011 265 K CA -1.044 55.252 56.287 0.015 0.000 0.871 265 K CB 2.724 35.233 32.500 0.013 0.000 1.404 265 K HN -0.364 nan 8.250 nan 0.000 0.450 266 V N 2.246 122.171 119.914 0.018 0.000 2.488 266 V HA 0.110 4.230 4.120 -0.000 0.000 0.293 266 V C 0.361 176.465 176.094 0.016 0.000 1.027 266 V CA -0.575 61.737 62.300 0.021 0.000 0.862 266 V CB 1.205 33.044 31.823 0.027 0.000 1.008 266 V HN 0.807 nan 8.190 nan 0.000 0.428 267 E N 3.388 123.596 120.200 0.014 0.000 2.017 267 E HA -0.057 4.293 4.350 -0.000 0.000 0.193 267 E C 1.019 177.619 176.600 0.000 0.000 0.997 267 E CA 1.513 57.917 56.400 0.007 0.000 0.804 267 E CB 0.177 29.880 29.700 0.006 0.000 0.757 267 E HN 0.742 nan 8.360 nan 0.000 0.448 268 A N 1.800 124.618 122.820 -0.003 0.000 2.511 268 A HA 0.226 4.546 4.320 -0.000 0.000 0.340 268 A C -1.836 175.748 177.584 -0.001 0.000 1.396 268 A CA -1.388 50.640 52.037 -0.015 0.000 0.887 268 A CB 0.442 19.421 19.000 -0.034 0.000 1.145 268 A HN -0.013 nan 8.150 nan 0.000 0.497 269 P HA -0.128 nan 4.420 nan 0.000 0.214 269 P C 0.242 177.594 177.300 0.087 0.000 1.162 269 P CA 1.013 64.146 63.100 0.056 0.000 0.879 269 P CB 0.066 31.798 31.700 0.054 0.000 0.786 270 N N 0.077 118.766 118.700 -0.017 0.000 2.906 270 N HA 0.058 4.798 4.740 -0.000 0.000 0.282 270 N C 0.474 175.712 175.510 -0.454 0.000 1.293 270 N CA 0.508 53.393 53.050 -0.276 0.000 1.059 270 N CB -0.170 38.146 38.487 -0.285 0.000 1.388 270 N HN 0.277 nan 8.380 nan 0.000 0.533 271 T N -1.999 112.448 114.554 -0.179 0.000 3.646 271 T HA 0.122 4.471 4.350 -0.000 0.000 0.213 271 T C 1.658 176.376 174.700 0.030 0.000 0.860 271 T CA 0.429 62.455 62.100 -0.124 0.000 1.045 271 T CB -0.512 68.296 68.868 -0.101 0.000 1.057 271 T HN 0.138 nan 8.240 nan 0.000 0.340 272 A N 1.461 124.302 122.820 0.035 0.000 1.892 272 A HA -0.012 4.308 4.320 -0.000 0.000 0.218 272 A C 2.218 179.862 177.584 0.100 0.000 1.188 272 A CA 1.833 53.901 52.037 0.051 0.000 0.631 272 A CB -1.248 17.773 19.000 0.035 0.000 0.822 272 A HN 0.482 nan 8.150 nan 0.000 0.447 273 L N -2.149 119.166 121.223 0.153 0.000 2.012 273 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 273 L C 2.673 179.630 176.870 0.145 0.000 1.073 273 L CA 1.646 56.570 54.840 0.140 0.000 0.748 273 L CB -0.858 41.289 42.059 0.148 0.000 0.891 273 L HN 0.448 nan 8.230 nan 0.000 0.431 274 Y N 0.445 120.741 120.300 -0.007 0.000 2.070 274 Y HA -0.272 4.278 4.550 -0.000 0.000 0.279 274 Y C 2.619 178.514 175.900 -0.008 0.000 1.134 274 Y CA 1.242 59.337 58.100 -0.008 0.000 1.113 274 Y CB -0.893 37.562 38.460 -0.009 0.000 0.981 274 Y HN 0.183 nan 8.280 nan 0.000 0.487 275 D N -0.841 119.664 120.400 0.175 0.000 2.116 275 D HA -0.229 4.411 4.640 -0.000 0.000 0.193 275 D C 2.409 178.741 176.300 0.054 0.000 0.998 275 D CA 1.537 55.587 54.000 0.083 0.000 0.836 275 D CB -0.915 39.912 40.800 0.046 0.000 0.951 275 D HN 0.395 nan 8.370 nan 0.000 0.449 276 C N 1.157 120.488 119.300 0.053 0.000 2.413 276 C HA -0.117 4.343 4.460 -0.000 0.000 0.278 276 C C 2.946 177.948 174.990 0.019 0.000 1.224 276 C CA 1.804 60.842 59.018 0.034 0.000 1.732 276 C CB -1.121 26.640 27.740 0.035 0.000 2.050 276 C HN 0.364 nan 8.230 nan 0.000 0.463 277 A N 0.427 123.253 122.820 0.010 0.000 1.908 277 A HA 0.044 4.364 4.320 -0.000 0.000 0.218 277 A C 2.503 180.082 177.584 -0.008 0.000 1.181 277 A CA 2.614 54.643 52.037 -0.012 0.000 0.627 277 A CB -1.313 17.660 19.000 -0.046 0.000 0.818 277 A HN 0.970 nan 8.150 nan 0.000 0.445 278 A N -0.228 122.595 122.820 0.004 0.000 1.883 278 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 278 A C 2.208 179.796 177.584 0.007 0.000 1.186 278 A CA 1.658 53.700 52.037 0.009 0.000 0.624 278 A CB -0.685 18.333 19.000 0.029 0.000 0.822 278 A HN 0.494 nan 8.150 nan 0.000 0.444 279 L N -0.767 120.463 121.223 0.011 0.000 1.994 279 L HA -0.279 4.061 4.340 -0.000 0.000 0.208 279 L C 2.849 179.720 176.870 0.002 0.000 1.071 279 L CA 1.654 56.499 54.840 0.008 0.000 0.745 279 L CB -0.885 41.180 42.059 0.011 0.000 0.892 279 L HN 0.519 nan 8.230 nan 0.000 0.431 280 C N 0.070 119.370 119.300 0.000 0.000 2.413 280 C HA -0.182 4.278 4.460 -0.000 0.000 0.277 280 C C 2.731 177.717 174.990 -0.007 0.000 1.228 280 C CA 0.568 59.583 59.018 -0.005 0.000 1.731 280 C CB -0.785 26.952 27.740 -0.005 0.000 2.042 280 C HN 0.423 nan 8.230 nan 0.000 0.468 281 I N 1.592 122.158 120.570 -0.007 0.000 2.179 281 I HA -0.215 3.955 4.170 -0.000 0.000 0.242 281 I C 2.825 178.939 176.117 -0.006 0.000 1.088 281 I CA 1.691 62.985 61.300 -0.009 0.000 1.357 281 I CB -0.736 37.257 38.000 -0.013 0.000 1.051 281 I HN 0.291 nan 8.210 nan 0.000 0.409 282 A N 1.030 123.848 122.820 -0.004 0.000 1.908 282 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 282 A C 2.238 179.821 177.584 -0.003 0.000 1.181 282 A CA 1.503 53.539 52.037 -0.002 0.000 0.627 282 A CB -0.891 18.110 19.000 0.001 0.000 0.818 282 A HN 0.433 nan 8.150 nan 0.000 0.445 283 L N -1.289 119.932 121.223 -0.003 0.000 2.478 283 L HA 0.115 4.455 4.340 -0.000 0.000 0.223 283 L C 1.792 178.659 176.870 -0.006 0.000 1.140 283 L CA 0.538 55.376 54.840 -0.005 0.000 0.842 283 L CB -0.439 41.617 42.059 -0.006 0.000 0.953 283 L HN 0.619 nan 8.230 nan 0.000 0.452 284 G N -0.419 108.378 108.800 -0.006 0.000 2.148 284 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.254 284 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.254 284 G C 0.675 175.571 174.900 -0.006 0.000 0.981 284 G CA 0.528 45.625 45.100 -0.005 0.000 0.670 284 G HN 0.293 nan 8.290 nan 0.000 0.528 285 S N 1.161 116.855 115.700 -0.009 0.000 2.945 285 S HA 0.414 4.884 4.470 -0.000 0.000 0.227 285 S C 0.711 175.305 174.600 -0.010 0.000 1.353 285 S CA 0.268 58.460 58.200 -0.013 0.000 1.236 285 S CB -0.457 62.728 63.200 -0.024 0.000 1.069 285 S HN 0.698 nan 8.310 nan 0.000 0.509 286 D N 0.234 120.630 120.400 -0.006 0.000 2.362 286 D HA 0.544 5.184 4.640 -0.000 0.000 0.242 286 D C 0.343 176.643 176.300 -0.000 0.000 1.132 286 D CA -0.309 53.689 54.000 -0.005 0.000 0.907 286 D CB 0.704 41.501 40.800 -0.006 0.000 1.195 286 D HN 0.253 nan 8.370 nan 0.000 0.429 287 G N 0.338 109.139 108.800 0.001 0.000 1.956 287 G HA2 0.132 4.092 3.960 -0.000 0.000 0.189 287 G HA3 0.132 4.092 3.960 -0.000 0.000 0.189 287 G C 0.062 174.967 174.900 0.008 0.000 1.568 287 G CA -0.493 44.612 45.100 0.007 0.000 1.002 287 G HN 0.532 nan 8.290 nan 0.000 0.653 288 L N 2.038 123.264 121.223 0.005 0.000 2.082 288 L HA -0.231 4.109 4.340 -0.000 0.000 0.223 288 L C 2.922 179.797 176.870 0.009 0.000 1.086 288 L CA 3.471 58.313 54.840 0.004 0.000 0.793 288 L CB -0.182 41.878 42.059 0.001 0.000 0.896 288 L HN 0.790 nan 8.230 nan 0.000 0.441 289 R N -0.306 120.204 120.500 0.015 0.000 2.080 289 R HA -0.100 4.240 4.340 -0.000 0.000 0.236 289 R C 2.152 178.473 176.300 0.035 0.000 1.137 289 R CA 2.147 58.261 56.100 0.023 0.000 0.943 289 R CB -1.523 28.796 30.300 0.032 0.000 0.846 289 R HN 0.464 nan 8.270 nan 0.000 0.431 290 G N 0.038 108.861 108.800 0.039 0.000 2.414 290 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.215 290 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.215 290 G C 1.221 176.135 174.900 0.024 0.000 1.188 290 G CA 0.763 45.886 45.100 0.037 0.000 0.783 290 G HN 0.517 nan 8.290 nan 0.000 0.537 291 E N 0.117 120.325 120.200 0.013 0.000 2.048 291 E HA -0.137 4.213 4.350 -0.000 0.000 0.202 291 E C 2.507 179.115 176.600 0.014 0.000 1.021 291 E CA 0.925 57.331 56.400 0.010 0.000 0.825 291 E CB -0.286 29.416 29.700 0.002 0.000 0.756 291 E HN 0.163 nan 8.360 nan 0.000 0.454 292 L N 0.934 122.164 121.223 0.012 0.000 2.127 292 L HA -0.151 4.189 4.340 -0.000 0.000 0.211 292 L C 2.315 179.195 176.870 0.017 0.000 1.089 292 L CA 1.657 56.504 54.840 0.012 0.000 0.757 292 L CB -1.297 40.766 42.059 0.007 0.000 0.899 292 L HN 0.268 nan 8.230 nan 0.000 0.434 293 T N -0.149 114.418 114.554 0.022 0.000 2.851 293 T HA -0.118 4.232 4.350 -0.000 0.000 0.262 293 T C 2.006 176.726 174.700 0.032 0.000 1.043 293 T CA 0.635 62.752 62.100 0.028 0.000 1.140 293 T CB -0.107 68.785 68.868 0.040 0.000 0.872 293 T HN 0.210 nan 8.240 nan 0.000 0.446 294 L N 0.945 122.188 121.223 0.033 0.000 2.012 294 L HA -0.083 4.257 4.340 -0.000 0.000 0.210 294 L C 2.333 179.224 176.870 0.035 0.000 1.073 294 L CA 1.316 56.176 54.840 0.034 0.000 0.748 294 L CB -0.351 41.724 42.059 0.026 0.000 0.891 294 L HN 0.191 nan 8.230 nan 0.000 0.431 295 L N -0.081 121.161 121.223 0.031 0.000 2.127 295 L HA -0.233 4.107 4.340 -0.000 0.000 0.211 295 L C 2.592 179.484 176.870 0.036 0.000 1.089 295 L CA 1.731 56.591 54.840 0.034 0.000 0.757 295 L CB -0.452 41.624 42.059 0.028 0.000 0.899 295 L HN 0.200 nan 8.230 nan 0.000 0.434 296 R N -1.542 118.976 120.500 0.031 0.000 2.057 296 R HA 0.008 4.348 4.340 -0.000 0.000 0.224 296 R C 2.252 178.571 176.300 0.031 0.000 1.136 296 R CA 1.262 57.379 56.100 0.028 0.000 0.968 296 R CB -0.572 29.739 30.300 0.019 0.000 0.863 296 R HN 0.310 nan 8.270 nan 0.000 0.433 297 S N 1.342 117.060 115.700 0.031 0.000 2.370 297 S HA -0.200 4.270 4.470 -0.000 0.000 0.226 297 S C 2.149 176.768 174.600 0.031 0.000 1.033 297 S CA 1.420 59.637 58.200 0.029 0.000 1.011 297 S CB -0.315 62.905 63.200 0.032 0.000 0.852 297 S HN 0.475 nan 8.310 nan 0.000 0.457 298 A N 1.620 124.470 122.820 0.050 0.000 1.908 298 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 298 A C 2.111 179.769 177.584 0.123 0.000 1.181 298 A CA 1.802 53.890 52.037 0.086 0.000 0.627 298 A CB -0.537 18.525 19.000 0.103 0.000 0.818 298 A HN 0.451 nan 8.150 nan 0.000 0.445 299 R N -0.589 119.968 120.500 0.096 0.000 2.075 299 R HA -0.007 4.333 4.340 -0.000 0.000 0.232 299 R C 2.219 178.561 176.300 0.070 0.000 1.126 299 R CA 1.305 57.468 56.100 0.104 0.000 0.963 299 R CB -0.361 29.978 30.300 0.065 0.000 0.858 299 R HN 0.423 nan 8.270 nan 0.000 0.435 300 A N 0.755 123.596 122.820 0.036 0.000 2.066 300 A HA -0.096 4.224 4.320 -0.000 0.000 0.218 300 A C 1.939 179.512 177.584 -0.017 0.000 1.157 300 A CA 0.743 52.789 52.037 0.015 0.000 0.670 300 A CB -0.430 18.579 19.000 0.015 0.000 0.804 300 A HN 0.372 nan 8.150 nan 0.000 0.453 301 L N 0.025 121.217 121.223 -0.051 0.000 2.079 301 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 301 L C 2.645 179.377 176.870 -0.231 0.000 1.081 301 L CA 2.094 56.846 54.840 -0.146 0.000 0.752 301 L CB -0.753 41.179 42.059 -0.212 0.000 0.896 301 L HN 0.365 nan 8.230 nan 0.000 0.433 302 A N -0.610 122.065 122.820 -0.241 0.000 2.032 302 A HA -0.221 4.099 4.320 -0.000 0.000 0.221 302 A C 2.470 180.014 177.584 -0.067 0.000 1.165 302 A CA 1.918 53.857 52.037 -0.164 0.000 0.645 302 A CB -1.119 17.930 19.000 0.082 0.000 0.807 302 A HN 0.611 nan 8.150 nan 0.000 0.453 303 A N -0.142 122.657 122.820 -0.037 0.000 1.908 303 A HA -0.087 4.233 4.320 -0.000 0.000 0.218 303 A C 2.123 179.705 177.584 -0.004 0.000 1.181 303 A CA 1.591 53.624 52.037 -0.006 0.000 0.627 303 A CB -0.583 18.422 19.000 0.008 0.000 0.818 303 A HN 0.516 nan 8.150 nan 0.000 0.445 304 L N -0.956 120.255 121.223 -0.019 0.000 2.156 304 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 304 L C 2.343 179.196 176.870 -0.028 0.000 1.095 304 L CA 1.347 56.195 54.840 0.014 0.000 0.770 304 L CB -0.572 41.507 42.059 0.032 0.000 0.914 304 L HN 0.463 nan 8.230 nan 0.000 0.439 305 E N 0.234 120.376 120.200 -0.096 0.000 2.285 305 E HA 0.021 4.371 4.350 -0.000 0.000 0.194 305 E C 1.091 177.671 176.600 -0.034 0.000 0.997 305 E CA 0.510 56.848 56.400 -0.103 0.000 0.845 305 E CB 0.084 29.693 29.700 -0.152 0.000 0.782 305 E HN 0.500 nan 8.360 nan 0.000 0.491 306 G N 0.978 109.770 108.800 -0.013 0.000 2.303 306 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.260 306 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.260 306 G C -0.136 174.774 174.900 0.017 0.000 1.106 306 G CA 0.095 45.201 45.100 0.009 0.000 0.900 306 G HN 0.471 nan 8.290 nan 0.000 0.495 307 A N -1.305 121.529 122.820 0.024 0.000 2.504 307 A HA 0.945 5.265 4.320 -0.000 0.000 0.285 307 A C 1.314 178.930 177.584 0.053 0.000 1.261 307 A CA 0.842 52.907 52.037 0.047 0.000 0.741 307 A CB 0.181 19.233 19.000 0.086 0.000 1.327 307 A HN 0.713 nan 8.150 nan 0.000 0.441 308 T N 0.109 114.697 114.554 0.057 0.000 2.496 308 T HA 0.210 4.560 4.350 -0.000 0.000 0.254 308 T C 1.457 176.195 174.700 0.065 0.000 1.161 308 T CA 3.075 65.204 62.100 0.048 0.000 1.231 308 T CB -0.320 68.567 68.868 0.032 0.000 0.866 308 T HN 1.735 nan 8.240 nan 0.000 0.396 309 A N -0.719 122.157 122.820 0.092 0.000 2.665 309 A HA 0.400 4.720 4.320 -0.000 0.000 0.166 309 A C 0.302 177.973 177.584 0.146 0.000 1.431 309 A CA -0.274 51.833 52.037 0.117 0.000 1.883 309 A CB -0.176 18.863 19.000 0.066 0.000 1.829 309 A HN 0.259 nan 8.150 nan 0.000 0.825 310 V N 1.393 121.329 119.914 0.037 0.000 2.872 310 V HA 0.461 4.581 4.120 -0.000 0.000 0.307 310 V C 0.737 176.685 176.094 -0.244 0.000 1.072 310 V CA 1.210 63.482 62.300 -0.047 0.000 1.148 310 V CB 0.702 32.498 31.823 -0.045 0.000 0.954 310 V HN 1.635 nan 8.190 nan 0.000 0.490 311 G N 3.330 111.899 108.800 -0.384 0.000 2.093 311 G HA2 0.253 4.213 3.960 -0.000 0.000 0.298 311 G HA3 0.253 4.213 3.960 -0.000 0.000 0.298 311 G C -0.098 174.556 174.900 -0.410 0.000 1.713 311 G CA -0.170 44.544 45.100 -0.643 0.000 0.907 311 G HN 0.663 nan 8.290 nan 0.000 0.702 312 R N 1.238 121.613 120.500 -0.208 0.000 2.094 312 R HA -0.134 4.206 4.340 -0.000 0.000 0.239 312 R C 1.637 177.911 176.300 -0.044 0.000 1.137 312 R CA 2.258 58.303 56.100 -0.091 0.000 0.943 312 R CB -0.231 30.034 30.300 -0.059 0.000 0.850 312 R HN 0.607 nan 8.270 nan 0.000 0.433 313 D N -0.552 119.824 120.400 -0.039 0.000 2.228 313 D HA -0.189 4.451 4.640 -0.000 0.000 0.203 313 D C 1.682 178.069 176.300 0.145 0.000 0.988 313 D CA 1.407 55.435 54.000 0.047 0.000 0.864 313 D CB -0.228 40.608 40.800 0.060 0.000 0.928 313 D HN 0.637 nan 8.370 nan 0.000 0.469 314 H N 0.460 119.519 119.070 -0.017 0.000 2.326 314 H HA -0.025 4.531 4.556 -0.000 0.000 0.301 314 H C 2.513 177.837 175.328 -0.008 0.000 1.081 314 H CA 0.318 56.355 56.048 -0.017 0.000 1.334 314 H CB 0.087 29.841 29.762 -0.013 0.000 1.385 314 H HN 0.076 nan 8.280 nan 0.000 0.504 315 L N 0.892 122.191 121.223 0.127 0.000 2.046 315 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 315 L C 2.378 179.277 176.870 0.048 0.000 1.077 315 L CA 1.348 56.229 54.840 0.068 0.000 0.747 315 L CB -0.297 41.787 42.059 0.042 0.000 0.896 315 L HN 0.204 nan 8.230 nan 0.000 0.432 316 K N -0.283 120.143 120.400 0.043 0.000 2.026 316 K HA -0.219 4.101 4.320 -0.000 0.000 0.208 316 K C 2.273 178.890 176.600 0.027 0.000 1.048 316 K CA 1.345 57.649 56.287 0.029 0.000 0.929 316 K CB -0.199 32.315 32.500 0.023 0.000 0.713 316 K HN 0.012 nan 8.250 nan 0.000 0.439 317 R N 1.437 121.957 120.500 0.033 0.000 2.070 317 R HA -0.119 4.221 4.340 -0.000 0.000 0.233 317 R C 2.095 178.407 176.300 0.020 0.000 1.137 317 R CA 1.851 57.962 56.100 0.018 0.000 0.945 317 R CB -0.837 29.464 30.300 0.001 0.000 0.845 317 R HN 0.215 nan 8.270 nan 0.000 0.430 318 V N -1.311 118.619 119.914 0.027 0.000 2.759 318 V HA 0.013 4.133 4.120 -0.000 0.000 0.256 318 V C 2.137 178.248 176.094 0.027 0.000 1.080 318 V CA 1.554 63.871 62.300 0.029 0.000 1.101 318 V CB -1.198 30.645 31.823 0.035 0.000 0.698 318 V HN 0.343 nan 8.190 nan 0.000 0.477 319 A N 0.986 123.819 122.820 0.022 0.000 1.877 319 A HA -0.117 4.203 4.320 -0.000 0.000 0.216 319 A C 1.966 179.553 177.584 0.005 0.000 1.186 319 A CA 2.138 54.181 52.037 0.010 0.000 0.620 319 A CB -1.262 17.744 19.000 0.010 0.000 0.822 319 A HN 0.583 nan 8.150 nan 0.000 0.443 320 T N -0.123 114.441 114.554 0.015 0.000 4.029 320 T HA 0.474 4.824 4.350 -0.000 0.000 0.226 320 T C 0.469 175.193 174.700 0.040 0.000 0.838 320 T CA 0.582 62.696 62.100 0.023 0.000 0.907 320 T CB -0.370 68.512 68.868 0.024 0.000 1.296 320 T HN 0.474 nan 8.240 nan 0.000 0.711 321 M N -0.608 119.014 119.600 0.037 0.000 1.486 321 M HA 0.159 4.639 4.480 -0.000 0.000 0.169 321 M C 1.987 178.327 176.300 0.066 0.000 1.166 321 M CA 0.210 55.551 55.300 0.068 0.000 0.714 321 M CB -0.460 32.179 32.600 0.065 0.000 1.637 321 M HN 0.305 nan 8.290 nan 0.000 0.625 322 A N 0.730 123.572 122.820 0.036 0.000 2.019 322 A HA 0.012 4.332 4.320 -0.000 0.000 0.219 322 A C 1.713 179.118 177.584 -0.300 0.000 1.164 322 A CA 1.376 53.422 52.037 0.015 0.000 0.644 322 A CB -0.566 18.464 19.000 0.050 0.000 0.805 322 A HN 0.468 nan 8.150 nan 0.000 0.449 323 L N -1.351 119.749 121.223 -0.205 0.000 2.253 323 L HA -0.018 4.322 4.340 -0.000 0.000 0.205 323 L C 2.629 179.365 176.870 -0.224 0.000 1.078 323 L CA 0.813 55.518 54.840 -0.225 0.000 0.805 323 L CB -0.490 41.514 42.059 -0.091 0.000 0.963 323 L HN 0.244 nan 8.230 nan 0.000 0.459 324 S N -0.031 115.609 115.700 -0.101 0.000 2.400 324 S HA -0.247 4.223 4.470 -0.000 0.000 0.234 324 S C 1.312 175.986 174.600 0.123 0.000 1.049 324 S CA 1.903 60.125 58.200 0.036 0.000 1.039 324 S CB -0.693 62.593 63.200 0.142 0.000 0.856 324 S HN 0.684 nan 8.310 nan 0.000 0.465 325 H N 1.632 120.809 119.070 0.179 0.000 2.842 325 H HA 0.526 5.082 4.556 -0.000 0.000 0.312 325 H C 0.215 175.631 175.328 0.146 0.000 1.137 325 H CA -0.398 55.772 56.048 0.203 0.000 1.176 325 H CB -0.664 29.132 29.762 0.057 0.000 1.361 325 H HN 0.479 nan 8.280 nan 0.000 0.557 326 R N -1.172 119.380 120.500 0.088 0.000 2.741 326 R HA 0.353 4.693 4.340 -0.000 0.000 0.274 326 R C -1.539 174.782 176.300 0.034 0.000 1.029 326 R CA -1.078 55.070 56.100 0.079 0.000 0.880 326 R CB 0.662 30.985 30.300 0.039 0.000 1.264 326 R HN 0.010 nan 8.270 nan 0.000 0.465 327 L N 1.270 122.513 121.223 0.033 0.000 2.479 327 L HA 0.441 4.781 4.340 -0.000 0.000 0.249 327 L C 0.484 177.356 176.870 0.004 0.000 1.178 327 L CA 0.009 54.859 54.840 0.016 0.000 0.811 327 L CB -0.020 42.051 42.059 0.019 0.000 1.187 327 L HN 0.760 nan 8.230 nan 0.000 0.480 328 R N -0.942 119.558 120.500 -0.000 0.000 3.055 328 R HA -0.103 4.237 4.340 -0.000 0.000 0.265 328 R C -0.098 176.196 176.300 -0.009 0.000 0.947 328 R CA 0.742 56.839 56.100 -0.004 0.000 0.652 328 R CB -1.824 28.475 30.300 -0.002 0.000 1.367 328 R HN 0.875 nan 8.270 nan 0.000 0.441 342 A N 2.469 125.284 122.820 -0.008 0.000 2.612 342 A HA 0.848 5.168 4.320 -0.000 0.000 0.293 342 A C 0.340 177.922 177.584 -0.003 0.000 1.075 342 A CA -0.376 51.658 52.037 -0.006 0.000 0.680 342 A CB 1.714 20.711 19.000 -0.005 0.000 1.279 342 A HN 1.660 nan 8.150 nan 0.000 0.411 343 R N 0.012 120.511 120.500 -0.003 0.000 2.293 343 R HA -0.053 4.286 4.340 -0.000 0.000 0.219 343 R C 0.787 177.088 176.300 0.001 0.000 1.091 343 R CA 1.863 57.962 56.100 -0.000 0.000 1.004 343 R CB -1.046 29.254 30.300 -0.001 0.000 0.865 343 R HN 0.552 nan 8.270 nan 0.000 0.469 344 T N 0.893 115.447 114.554 -0.000 0.000 2.969 344 T HA -0.119 4.231 4.350 -0.000 0.000 0.271 344 T C 1.875 176.576 174.700 0.002 0.000 1.127 344 T CA 1.183 63.283 62.100 0.000 0.000 1.102 344 T CB -0.438 68.430 68.868 -0.000 0.000 0.855 344 T HN 0.089 nan 8.240 nan 0.000 0.536 345 V N 1.915 121.830 119.914 0.002 0.000 2.233 345 V HA -0.314 3.806 4.120 -0.000 0.000 0.256 345 V C 2.707 178.804 176.094 0.005 0.000 1.069 345 V CA 2.072 64.375 62.300 0.004 0.000 1.054 345 V CB -0.560 31.267 31.823 0.006 0.000 0.664 345 V HN 0.487 nan 8.190 nan 0.000 0.453 346 E N -0.161 120.042 120.200 0.004 0.000 2.051 346 E HA -0.215 4.135 4.350 -0.000 0.000 0.192 346 E C 2.199 178.800 176.600 0.003 0.000 0.991 346 E CA 1.481 57.883 56.400 0.004 0.000 0.799 346 E CB -0.378 29.324 29.700 0.003 0.000 0.748 346 E HN 0.764 nan 8.360 nan 0.000 0.449 347 E N 0.228 120.429 120.200 0.002 0.000 2.265 347 E HA -0.111 4.239 4.350 -0.000 0.000 0.196 347 E C 1.930 178.532 176.600 0.003 0.000 0.996 347 E CA 1.255 57.656 56.400 0.002 0.000 0.832 347 E CB -0.081 29.620 29.700 0.001 0.000 0.756 347 E HN 0.171 nan 8.360 nan 0.000 0.491 348 T N 0.819 115.375 114.554 0.003 0.000 2.698 348 T HA 0.008 4.358 4.350 -0.000 0.000 0.260 348 T C 0.771 175.474 174.700 0.006 0.000 1.044 348 T CA 0.811 62.914 62.100 0.005 0.000 1.149 348 T CB 0.140 69.012 68.868 0.005 0.000 0.864 348 T HN 0.002 nan 8.240 nan 0.000 0.419 349 L N 1.992 123.218 121.223 0.006 0.000 2.485 349 L HA 0.388 4.728 4.340 -0.000 0.000 0.260 349 L C -2.720 174.151 176.870 0.002 0.000 0.998 349 L CA -1.976 52.867 54.840 0.005 0.000 0.883 349 L CB 2.314 44.379 42.059 0.010 0.000 1.196 349 L HN 0.016 nan 8.230 nan 0.000 0.443 350 P HA 0.000 nan 4.420 nan 0.000 0.216 350 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 350 P CB 0.000 31.698 31.700 -0.004 0.000 0.726