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 1d1t_1_D DATA FIRST_RESID 1 DATA SEQUENCE GTAGKVIKCK AAVLWEQKQP FSIEEIEVAP PKTKEVRIKI LATGICRTDD DATA SEQUENCE HVIKGTMVSK FPVIVGHEAT GIVESIGEGV TTVKPGDKVI PLFLPQCREC DATA SEQUENCE NACRNPDGNL CIRSDIXTGR GVLADGTTRF TCKGKPVHHF LNTSTFTEYT DATA SEQUENCE VVDESSVAKI DDAAPPEKVC LIGCGFSTGY GAAVKTGKVK PGSTCVVFGL DATA SEQUENCE GGVGLSVIMG CKSAGASRII GIDLNKDKFE KAMAVGATEC ISPKDSTKPI DATA SEQUENCE SEVLSEMTGN NVGYTFEVIG HLETMIDALA SCHMNYGTSV VVGVPPSAKM DATA SEQUENCE LTYDPMLLFT GRTWKGCVFG GLKSRDDVPK LVTEFLAKKF DLDQLITHVL DATA SEQUENCE PFKKISEGFE LLNSGQSIRT VLTF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.876 174.900 -0.039 0.000 0.946 1 G CA 0.000 45.086 45.100 -0.024 0.000 0.502 2 T N -2.085 112.437 114.554 -0.053 0.000 3.014 2 T HA 0.549 4.899 4.350 -0.000 0.000 0.250 2 T C 1.310 175.962 174.700 -0.079 0.000 1.060 2 T CA 1.215 63.263 62.100 -0.087 0.000 1.040 2 T CB 0.251 69.033 68.868 -0.144 0.000 0.971 2 T HN 1.660 nan 8.240 nan 0.000 0.497 3 A N 0.950 123.738 122.820 -0.054 0.000 2.520 3 A HA 0.534 4.854 4.320 -0.000 0.000 0.245 3 A C 1.742 179.301 177.584 -0.040 0.000 1.072 3 A CA 0.365 52.376 52.037 -0.043 0.000 0.761 3 A CB -1.059 17.925 19.000 -0.027 0.000 1.004 3 A HN 1.423 nan 8.150 nan 0.000 0.499 4 G N 2.014 110.789 108.800 -0.041 0.000 2.241 4 G HA2 -0.231 3.728 3.960 -0.000 0.000 0.244 4 G HA3 -0.231 3.728 3.960 -0.000 0.000 0.244 4 G C 0.289 175.164 174.900 -0.041 0.000 0.998 4 G CA 0.755 45.833 45.100 -0.036 0.000 0.621 4 G HN 0.884 nan 8.290 nan 0.000 0.519 5 K N 0.067 120.437 120.400 -0.051 0.000 2.185 5 K HA 0.699 5.019 4.320 -0.000 0.000 0.240 5 K C 0.152 176.712 176.600 -0.067 0.000 0.983 5 K CA -0.921 55.335 56.287 -0.053 0.000 0.873 5 K CB 2.566 35.034 32.500 -0.053 0.000 1.118 5 K HN 0.022 nan 8.250 nan 0.000 0.441 6 V N 2.849 122.731 119.914 -0.055 0.000 2.572 6 V HA 0.100 4.220 4.120 -0.000 0.000 0.291 6 V C 0.243 176.291 176.094 -0.077 0.000 1.039 6 V CA -0.069 62.198 62.300 -0.055 0.000 1.055 6 V CB 0.221 32.027 31.823 -0.029 0.000 0.969 6 V HN 0.537 nan 8.190 nan 0.000 0.482 7 I N 5.440 125.947 120.570 -0.105 0.000 2.353 7 I HA 0.357 4.527 4.170 -0.000 0.000 0.293 7 I C 0.202 176.276 176.117 -0.073 0.000 0.992 7 I CA -0.542 60.663 61.300 -0.158 0.000 1.268 7 I CB 1.296 39.082 38.000 -0.357 0.000 1.387 7 I HN 0.542 nan 8.210 nan 0.000 0.478 8 K N 6.073 126.441 120.400 -0.053 0.000 2.240 8 K HA 0.567 4.887 4.320 -0.000 0.000 0.271 8 K C -0.789 175.826 176.600 0.025 0.000 1.018 8 K CA -0.455 55.835 56.287 0.005 0.000 0.874 8 K CB 1.381 33.888 32.500 0.012 0.000 1.098 8 K HN 0.785 nan 8.250 nan 0.000 0.458 9 C N -0.207 119.131 119.300 0.063 0.000 3.293 9 C HA 0.516 4.975 4.460 -0.000 0.000 0.362 9 C C -1.416 173.625 174.990 0.085 0.000 1.539 9 C CA -1.335 57.738 59.018 0.091 0.000 1.201 9 C CB 0.896 28.733 27.740 0.161 0.000 1.770 9 C HN 0.714 nan 8.230 nan 0.000 0.440 10 K N 0.988 121.440 120.400 0.085 0.000 2.156 10 K HA 0.740 5.060 4.320 -0.000 0.000 0.271 10 K C -0.437 176.213 176.600 0.082 0.000 0.995 10 K CA 0.119 56.474 56.287 0.113 0.000 0.890 10 K CB 1.780 34.383 32.500 0.172 0.000 1.073 10 K HN 1.049 nan 8.250 nan 0.000 0.454 11 A N 1.418 124.307 122.820 0.115 0.000 2.455 11 A HA 0.627 4.947 4.320 -0.000 0.000 0.300 11 A C -1.131 176.561 177.584 0.180 0.000 1.040 11 A CA -0.825 51.266 52.037 0.089 0.000 0.697 11 A CB 1.570 20.517 19.000 -0.089 0.000 1.265 11 A HN 0.709 nan 8.150 nan 0.000 0.407 12 A N 2.098 125.104 122.820 0.310 0.000 2.457 12 A HA 0.534 4.854 4.320 -0.000 0.000 0.298 12 A C 0.133 177.794 177.584 0.130 0.000 1.288 12 A CA -0.060 52.071 52.037 0.156 0.000 0.956 12 A CB -0.781 18.126 19.000 -0.155 0.000 1.135 12 A HN 1.165 nan 8.150 nan 0.000 0.535 13 V N 3.335 123.292 119.914 0.072 0.000 2.743 13 V HA 0.384 4.504 4.120 -0.000 0.000 0.301 13 V C 0.269 176.342 176.094 -0.035 0.000 1.057 13 V CA -0.495 61.729 62.300 -0.126 0.000 1.006 13 V CB 1.520 33.032 31.823 -0.520 0.000 1.024 13 V HN 0.702 nan 8.190 nan 0.000 0.473 14 L N 2.294 123.446 121.223 -0.119 0.000 2.401 14 L HA 0.296 4.636 4.340 -0.000 0.000 0.263 14 L C 0.125 177.029 176.870 0.056 0.000 1.004 14 L CA -0.219 54.622 54.840 0.001 0.000 0.881 14 L CB 1.292 43.416 42.059 0.108 0.000 1.219 14 L HN 0.788 nan 8.230 nan 0.000 0.441 15 W N 1.271 122.648 121.300 0.128 0.000 2.374 15 W HA -0.031 4.628 4.660 -0.000 0.000 0.288 15 W C 1.204 177.762 176.519 0.065 0.000 1.218 15 W CA 0.563 57.980 57.345 0.120 0.000 1.245 15 W CB 0.419 29.906 29.460 0.045 0.000 1.126 15 W HN 0.455 nan 8.180 nan 0.000 0.545 16 E N -0.679 119.533 120.200 0.021 0.000 2.437 16 E HA 0.073 4.423 4.350 -0.000 0.000 0.280 16 E C -0.841 175.249 176.600 -0.849 0.000 1.044 16 E CA -0.749 55.315 56.400 -0.559 0.000 0.826 16 E CB 0.870 30.421 29.700 -0.249 0.000 1.358 16 E HN -0.026 nan 8.360 nan 0.000 0.459 17 Q N 1.339 120.433 119.800 -1.177 0.000 2.417 17 Q HA 0.246 4.586 4.340 -0.000 0.000 0.241 17 Q C -0.757 175.053 176.000 -0.316 0.000 1.008 17 Q CA -0.303 55.120 55.803 -0.634 0.000 0.901 17 Q CB 0.629 29.110 28.738 -0.429 0.000 1.259 17 Q HN 0.505 nan 8.270 nan 0.000 0.489 18 K N 0.371 120.652 120.400 -0.198 0.000 3.148 18 K HA -0.249 4.070 4.320 -0.000 0.000 0.267 18 K C -1.002 175.505 176.600 -0.154 0.000 0.996 18 K CA 0.893 57.092 56.287 -0.146 0.000 0.737 18 K CB -1.407 31.027 32.500 -0.110 0.000 1.308 18 K HN 0.701 nan 8.250 nan 0.000 0.470 19 Q N -0.713 118.974 119.800 -0.189 0.000 2.418 19 Q HA 0.412 4.752 4.340 -0.000 0.000 0.282 19 Q C -2.432 173.421 176.000 -0.244 0.000 1.044 19 Q CA -1.993 53.712 55.803 -0.164 0.000 0.813 19 Q CB 2.779 31.447 28.738 -0.117 0.000 1.428 19 Q HN -0.032 nan 8.270 nan 0.000 0.402 20 P HA 0.219 nan 4.420 nan 0.000 0.289 20 P C -0.843 176.279 177.300 -0.296 0.000 1.299 20 P CA -0.294 62.638 63.100 -0.280 0.000 0.766 20 P CB 0.579 32.204 31.700 -0.126 0.000 1.226 21 F N -0.735 119.142 119.950 -0.121 0.000 2.389 21 F HA 0.253 4.780 4.527 -0.000 0.000 0.337 21 F C 1.423 177.214 175.800 -0.015 0.000 1.112 21 F CA 0.307 58.246 58.000 -0.101 0.000 1.192 21 F CB 0.933 39.818 39.000 -0.191 0.000 1.185 21 F HN 0.097 nan 8.300 nan 0.000 0.552 22 S N 3.981 119.842 115.700 0.269 0.000 2.707 22 S HA 0.489 4.959 4.470 -0.000 0.000 0.312 22 S C -0.578 174.154 174.600 0.220 0.000 1.116 22 S CA -0.659 57.697 58.200 0.260 0.000 1.078 22 S CB 0.164 63.637 63.200 0.456 0.000 0.997 22 S HN 0.472 nan 8.310 nan 0.000 0.477 23 I N 5.455 126.124 120.570 0.164 0.000 2.311 23 I HA 0.208 4.377 4.170 -0.000 0.000 0.297 23 I C 0.580 176.802 176.117 0.176 0.000 1.131 23 I CA -0.041 61.354 61.300 0.158 0.000 1.289 23 I CB 0.143 38.216 38.000 0.122 0.000 1.446 23 I HN 0.543 nan 8.210 nan 0.000 0.524 24 E N 4.998 125.308 120.200 0.184 0.000 2.284 24 E HA 0.359 4.709 4.350 -0.000 0.000 0.255 24 E C -0.679 176.009 176.600 0.146 0.000 1.052 24 E CA -0.787 55.729 56.400 0.192 0.000 0.904 24 E CB 1.284 31.142 29.700 0.263 0.000 1.217 24 E HN 0.344 nan 8.360 nan 0.000 0.438 25 E N 1.030 121.313 120.200 0.139 0.000 2.134 25 E HA 0.384 4.734 4.350 -0.000 0.000 0.278 25 E C -0.707 175.959 176.600 0.109 0.000 0.959 25 E CA -0.314 56.152 56.400 0.110 0.000 0.783 25 E CB 0.528 30.286 29.700 0.097 0.000 1.095 25 E HN 0.431 nan 8.360 nan 0.000 0.399 26 I N -0.345 120.279 120.570 0.090 0.000 3.108 26 I HA 0.688 4.858 4.170 -0.000 0.000 0.312 26 I C -0.877 175.297 176.117 0.096 0.000 1.095 26 I CA -1.150 60.205 61.300 0.092 0.000 1.000 26 I CB 2.226 40.259 38.000 0.056 0.000 1.229 26 I HN 0.187 nan 8.210 nan 0.000 0.454 27 E N 2.086 122.353 120.200 0.112 0.000 2.176 27 E HA 0.532 4.882 4.350 -0.000 0.000 0.267 27 E C -1.284 175.388 176.600 0.121 0.000 0.893 27 E CA -0.615 55.838 56.400 0.088 0.000 0.761 27 E CB 2.277 32.014 29.700 0.062 0.000 1.133 27 E HN 0.462 nan 8.360 nan 0.000 0.409 28 V N 2.803 122.767 119.914 0.083 0.000 2.294 28 V HA 0.525 4.645 4.120 -0.000 0.000 0.272 28 V C 0.310 176.385 176.094 -0.032 0.000 1.027 28 V CA -0.983 61.350 62.300 0.055 0.000 0.823 28 V CB 0.885 32.772 31.823 0.106 0.000 1.030 28 V HN 0.842 nan 8.190 nan 0.000 0.457 29 A N 8.625 131.410 122.820 -0.057 0.000 2.507 29 A HA 0.495 4.814 4.320 -0.000 0.000 0.235 29 A C -1.801 175.741 177.584 -0.070 0.000 1.070 29 A CA -0.723 51.278 52.037 -0.060 0.000 0.768 29 A CB -0.184 18.779 19.000 -0.062 0.000 1.011 29 A HN 0.635 nan 8.150 nan 0.000 0.502 30 P HA 0.178 nan 4.420 nan 0.000 0.272 30 P C -2.718 174.549 177.300 -0.054 0.000 1.230 30 P CA -1.262 61.805 63.100 -0.056 0.000 0.788 30 P CB -0.288 31.382 31.700 -0.049 0.000 0.949 31 P HA 0.117 nan 4.420 nan 0.000 0.270 31 P C 0.143 177.418 177.300 -0.042 0.000 1.242 31 P CA 0.392 63.466 63.100 -0.043 0.000 0.768 31 P CB 0.607 32.289 31.700 -0.030 0.000 0.820 32 K N 1.429 121.799 120.400 -0.049 0.000 2.614 32 K HA 0.184 4.503 4.320 -0.000 0.000 0.275 32 K C 0.550 177.127 176.600 -0.038 0.000 1.055 32 K CA -0.332 55.928 56.287 -0.043 0.000 0.961 32 K CB -0.203 32.268 32.500 -0.050 0.000 1.220 32 K HN 0.332 nan 8.250 nan 0.000 0.491 33 T N 2.394 116.927 114.554 -0.035 0.000 2.905 33 T HA -0.010 4.340 4.350 -0.000 0.000 0.299 33 T C -0.082 174.598 174.700 -0.033 0.000 1.024 33 T CA 0.460 62.542 62.100 -0.031 0.000 1.151 33 T CB -0.046 68.805 68.868 -0.029 0.000 0.987 33 T HN 0.424 nan 8.240 nan 0.000 0.535 34 K N 0.795 121.179 120.400 -0.028 0.000 3.012 34 K HA -0.206 4.113 4.320 -0.000 0.000 0.259 34 K C 0.041 176.622 176.600 -0.031 0.000 0.989 34 K CA 0.872 57.142 56.287 -0.027 0.000 0.728 34 K CB -1.074 31.410 32.500 -0.027 0.000 1.260 34 K HN 0.704 nan 8.250 nan 0.000 0.480 35 E N -0.416 119.765 120.200 -0.031 0.000 2.299 35 E HA 0.572 4.921 4.350 -0.000 0.000 0.265 35 E C -0.814 175.773 176.600 -0.021 0.000 0.911 35 E CA -1.150 55.230 56.400 -0.033 0.000 0.789 35 E CB 2.383 32.055 29.700 -0.046 0.000 1.246 35 E HN -0.032 nan 8.360 nan 0.000 0.427 36 V N 1.719 121.625 119.914 -0.013 0.000 2.638 36 V HA 0.417 4.537 4.120 -0.000 0.000 0.306 36 V C -0.535 175.567 176.094 0.012 0.000 1.052 36 V CA -0.846 61.454 62.300 -0.000 0.000 0.885 36 V CB 1.783 33.608 31.823 0.003 0.000 0.999 36 V HN 0.550 nan 8.190 nan 0.000 0.424 37 R N 4.088 124.602 120.500 0.022 0.000 2.255 37 R HA 0.742 5.082 4.340 -0.000 0.000 0.326 37 R C -1.221 175.129 176.300 0.084 0.000 0.986 37 R CA -0.327 55.804 56.100 0.051 0.000 0.847 37 R CB 0.827 31.150 30.300 0.038 0.000 1.111 37 R HN 0.737 nan 8.270 nan 0.000 0.452 38 I N 3.497 124.121 120.570 0.090 0.000 2.530 38 I HA 0.301 4.471 4.170 -0.000 0.000 0.297 38 I C -0.264 175.834 176.117 -0.031 0.000 1.011 38 I CA -0.880 60.447 61.300 0.044 0.000 1.107 38 I CB 2.044 40.048 38.000 0.007 0.000 1.285 38 I HN 0.457 nan 8.210 nan 0.000 0.436 39 K N 6.605 126.917 120.400 -0.146 0.000 2.262 39 K HA 0.379 4.699 4.320 -0.000 0.000 0.282 39 K C -0.638 175.707 176.600 -0.425 0.000 1.066 39 K CA -0.609 55.336 56.287 -0.570 0.000 0.901 39 K CB 0.675 32.934 32.500 -0.401 0.000 1.089 39 K HN 0.450 nan 8.250 nan 0.000 0.476 40 I N 6.818 127.045 120.570 -0.572 0.000 2.471 40 I HA -0.043 4.127 4.170 -0.000 0.000 0.286 40 I C 1.227 177.220 176.117 -0.207 0.000 1.079 40 I CA 0.268 61.352 61.300 -0.361 0.000 1.398 40 I CB 0.753 38.505 38.000 -0.413 0.000 1.403 40 I HN 0.814 nan 8.210 nan 0.000 0.530 41 L N 5.168 126.397 121.223 0.010 0.000 2.316 41 L HA 0.307 4.647 4.340 -0.000 0.000 0.207 41 L C 0.756 177.751 176.870 0.208 0.000 1.070 41 L CA 0.403 55.306 54.840 0.104 0.000 0.820 41 L CB 0.144 42.226 42.059 0.039 0.000 0.992 41 L HN 0.732 nan 8.230 nan 0.000 0.466 42 A N -0.837 122.087 122.820 0.174 0.000 2.540 42 A HA 0.597 4.917 4.320 -0.000 0.000 0.297 42 A C -0.888 176.777 177.584 0.136 0.000 1.056 42 A CA -0.237 51.876 52.037 0.126 0.000 0.700 42 A CB 1.792 20.827 19.000 0.058 0.000 1.280 42 A HN -0.102 nan 8.150 nan 0.000 0.398 43 T N 0.822 115.459 114.554 0.139 0.000 2.921 43 T HA 0.654 5.004 4.350 -0.000 0.000 0.297 43 T C 0.200 174.986 174.700 0.143 0.000 1.013 43 T CA 0.368 62.573 62.100 0.176 0.000 0.990 43 T CB 1.117 70.179 68.868 0.323 0.000 1.023 43 T HN 1.646 nan 8.240 nan 0.000 0.447 44 G N 3.154 112.010 108.800 0.094 0.000 2.451 44 G HA2 0.625 4.584 3.960 -0.000 0.000 0.303 44 G HA3 0.625 4.584 3.960 -0.000 0.000 0.303 44 G C -0.442 174.503 174.900 0.074 0.000 1.166 44 G CA -0.717 44.410 45.100 0.044 0.000 0.884 44 G HN 0.833 nan 8.290 nan 0.000 0.514 45 I N 0.919 121.472 120.570 -0.027 0.000 2.297 45 I HA 0.193 4.363 4.170 -0.000 0.000 0.291 45 I C 0.262 176.316 176.117 -0.104 0.000 1.033 45 I CA -0.326 60.911 61.300 -0.106 0.000 1.253 45 I CB 0.941 38.653 38.000 -0.480 0.000 1.396 45 I HN 0.323 nan 8.210 nan 0.000 0.476 46 C N 6.516 125.798 119.300 -0.029 0.000 2.358 46 C HA 0.377 4.836 4.460 -0.000 0.000 0.342 46 C C 1.982 176.990 174.990 0.031 0.000 1.234 46 C CA -0.680 58.339 59.018 0.002 0.000 1.969 46 C CB 1.183 28.945 27.740 0.036 0.000 2.346 46 C HN 0.962 nan 8.230 nan 0.000 0.525 47 R N 2.175 122.660 120.500 -0.025 0.000 2.117 47 R HA -0.110 4.229 4.340 -0.000 0.000 0.243 47 R C 1.827 177.928 176.300 -0.332 0.000 1.143 47 R CA 2.862 58.900 56.100 -0.104 0.000 0.968 47 R CB -1.083 29.162 30.300 -0.093 0.000 0.863 47 R HN 0.902 nan 8.270 nan 0.000 0.444 48 T N 0.895 115.291 114.554 -0.263 0.000 2.803 48 T HA -0.119 4.231 4.350 -0.000 0.000 0.269 48 T C 1.014 175.727 174.700 0.022 0.000 1.052 48 T CA 1.550 63.481 62.100 -0.281 0.000 1.136 48 T CB -0.318 68.498 68.868 -0.086 0.000 0.864 48 T HN 0.347 nan 8.240 nan 0.000 0.467 49 D N 0.963 121.490 120.400 0.210 0.000 2.144 49 D HA -0.083 4.557 4.640 -0.000 0.000 0.200 49 D C 1.938 178.406 176.300 0.279 0.000 0.978 49 D CA 1.057 55.219 54.000 0.271 0.000 0.833 49 D CB -0.416 40.696 40.800 0.520 0.000 0.961 49 D HN 0.409 nan 8.370 nan 0.000 0.470 50 D N -0.211 120.397 120.400 0.346 0.000 2.178 50 D HA -0.138 4.501 4.640 -0.000 0.000 0.201 50 D C 1.782 178.238 176.300 0.260 0.000 0.980 50 D CA 0.973 55.178 54.000 0.341 0.000 0.842 50 D CB 0.004 41.016 40.800 0.353 0.000 0.948 50 D HN 0.383 nan 8.370 nan 0.000 0.472 51 H N -1.131 118.023 119.070 0.140 0.000 2.422 51 H HA -0.088 4.468 4.556 -0.000 0.000 0.298 51 H C 2.129 177.505 175.328 0.080 0.000 1.098 51 H CA 0.727 56.834 56.048 0.099 0.000 1.315 51 H CB 0.286 30.109 29.762 0.101 0.000 1.382 51 H HN 0.089 nan 8.280 nan 0.000 0.523 52 V N 1.163 121.181 119.914 0.173 0.000 2.307 52 V HA -0.241 3.878 4.120 -0.000 0.000 0.245 52 V C 2.390 178.557 176.094 0.121 0.000 1.045 52 V CA 1.627 63.984 62.300 0.096 0.000 1.024 52 V CB -0.355 31.385 31.823 -0.139 0.000 0.651 52 V HN 0.376 nan 8.190 nan 0.000 0.449 53 I N -0.441 120.144 120.570 0.024 0.000 2.113 53 I HA -0.220 3.949 4.170 -0.000 0.000 0.238 53 I C 2.576 178.679 176.117 -0.023 0.000 1.070 53 I CA 1.466 62.720 61.300 -0.076 0.000 1.332 53 I CB -0.597 37.274 38.000 -0.214 0.000 1.044 53 I HN 0.220 nan 8.210 nan 0.000 0.402 54 K N 0.732 121.154 120.400 0.037 0.000 2.211 54 K HA -0.118 4.201 4.320 -0.000 0.000 0.204 54 K C 1.506 178.125 176.600 0.031 0.000 1.047 54 K CA 1.246 57.557 56.287 0.040 0.000 0.935 54 K CB -0.444 32.106 32.500 0.084 0.000 0.728 54 K HN 0.635 nan 8.250 nan 0.000 0.452 55 G N 0.949 109.786 108.800 0.062 0.000 2.176 55 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.232 55 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.232 55 G C 0.811 175.748 174.900 0.061 0.000 0.986 55 G CA 0.819 45.958 45.100 0.065 0.000 0.643 55 G HN 0.388 nan 8.290 nan 0.000 0.522 56 T N -2.233 112.349 114.554 0.047 0.000 3.169 56 T HA 0.576 4.925 4.350 -0.000 0.000 0.250 56 T C 0.755 175.469 174.700 0.024 0.000 1.111 56 T CA 0.982 63.080 62.100 -0.003 0.000 1.010 56 T CB 0.185 68.990 68.868 -0.105 0.000 0.984 56 T HN 0.970 nan 8.240 nan 0.000 0.537 57 M N 1.465 121.126 119.600 0.102 0.000 2.327 57 M HA 0.606 5.086 4.480 -0.000 0.000 0.298 57 M C -0.856 175.524 176.300 0.134 0.000 1.065 57 M CA -1.023 54.360 55.300 0.137 0.000 0.916 57 M CB 2.388 35.127 32.600 0.231 0.000 1.630 57 M HN -0.081 nan 8.290 nan 0.000 0.442 58 V N 4.349 124.324 119.914 0.103 0.000 2.599 58 V HA 0.517 4.637 4.120 -0.000 0.000 0.300 58 V C -0.486 175.649 176.094 0.068 0.000 1.034 58 V CA 1.086 63.435 62.300 0.082 0.000 1.115 58 V CB 0.951 32.804 31.823 0.050 0.000 0.934 58 V HN 0.968 nan 8.190 nan 0.000 0.485 59 S N 5.274 120.981 115.700 0.012 0.000 2.565 59 S HA 0.484 4.954 4.470 -0.000 0.000 0.274 59 S C -1.041 173.368 174.600 -0.319 0.000 1.144 59 S CA -0.906 57.192 58.200 -0.170 0.000 0.849 59 S CB 1.454 64.463 63.200 -0.319 0.000 1.103 59 S HN 0.840 nan 8.310 nan 0.000 0.455 60 K N 1.300 121.416 120.400 -0.474 0.000 2.090 60 K HA 0.686 5.006 4.320 -0.000 0.000 0.249 60 K C -1.311 174.874 176.600 -0.690 0.000 0.995 60 K CA -0.355 55.625 56.287 -0.511 0.000 0.914 60 K CB 0.726 32.675 32.500 -0.919 0.000 1.057 60 K HN 0.441 nan 8.250 nan 0.000 0.462 61 F N 1.079 120.956 119.950 -0.122 0.000 2.588 61 F HA 0.348 4.875 4.527 -0.000 0.000 0.310 61 F C -1.892 174.012 175.800 0.174 0.000 1.082 61 F CA -1.998 56.023 58.000 0.035 0.000 0.929 61 F CB 1.470 40.494 39.000 0.040 0.000 1.254 61 F HN 0.411 nan 8.300 nan 0.000 0.455 62 P HA 0.353 nan 4.420 nan 0.000 0.273 62 P C -1.272 176.075 177.300 0.079 0.000 1.250 62 P CA -0.252 62.966 63.100 0.198 0.000 0.793 62 P CB 2.228 33.835 31.700 -0.156 0.000 1.011 63 V N 0.771 120.640 119.914 -0.074 0.000 3.120 63 V HA 0.458 4.578 4.120 -0.000 0.000 0.303 63 V C -1.216 174.791 176.094 -0.146 0.000 1.238 63 V CA -0.944 61.287 62.300 -0.116 0.000 1.008 63 V CB 2.237 33.885 31.823 -0.292 0.000 1.064 63 V HN 0.357 nan 8.190 nan 0.000 0.434 64 I N 5.666 126.139 120.570 -0.162 0.000 2.389 64 I HA 0.560 4.730 4.170 -0.000 0.000 0.288 64 I C 0.270 176.318 176.117 -0.116 0.000 0.999 64 I CA -0.651 60.538 61.300 -0.184 0.000 1.129 64 I CB 1.714 39.440 38.000 -0.456 0.000 1.288 64 I HN 0.645 nan 8.210 nan 0.000 0.444 65 V N 3.203 123.050 119.914 -0.111 0.000 3.653 65 V HA 1.018 5.138 4.120 -0.000 0.000 0.281 65 V C 0.455 176.182 176.094 -0.612 0.000 1.132 65 V CA -0.266 61.844 62.300 -0.316 0.000 0.915 65 V CB 0.842 32.351 31.823 -0.525 0.000 1.241 65 V HN 1.033 nan 8.190 nan 0.000 0.441 66 G N 0.245 108.508 108.800 -0.895 0.000 2.788 66 G HA2 0.148 4.107 3.960 -0.000 0.000 0.686 66 G HA3 0.148 4.107 3.960 -0.000 0.000 0.686 66 G C -0.305 174.414 174.900 -0.302 0.000 1.147 66 G CA 0.260 44.508 45.100 -1.420 0.000 0.755 66 G HN 2.521 nan 8.290 nan 0.000 0.634 67 H N -0.451 118.524 119.070 -0.157 0.000 3.749 67 H HA 0.250 4.806 4.556 -0.000 0.000 0.266 67 H C 0.038 175.400 175.328 0.057 0.000 1.123 67 H CA 0.426 56.473 56.048 -0.001 0.000 1.189 67 H CB 0.382 30.139 29.762 -0.009 0.000 1.731 67 H HN 0.672 nan 8.280 nan 0.000 0.863 68 E N 1.681 121.735 120.200 -0.242 0.000 2.141 68 E HA 0.667 5.017 4.350 -0.000 0.000 0.259 68 E C -1.175 175.434 176.600 0.015 0.000 0.883 68 E CA -0.611 55.760 56.400 -0.049 0.000 0.744 68 E CB 1.229 30.855 29.700 -0.123 0.000 1.150 68 E HN 0.490 nan 8.360 nan 0.000 0.420 69 A N 3.055 125.913 122.820 0.063 0.000 2.586 69 A HA 0.677 4.996 4.320 -0.000 0.000 0.290 69 A C -1.060 176.561 177.584 0.061 0.000 1.086 69 A CA -0.753 51.325 52.037 0.069 0.000 0.665 69 A CB 2.104 21.149 19.000 0.075 0.000 1.279 69 A HN 0.415 nan 8.150 nan 0.000 0.423 70 T N 0.174 114.761 114.554 0.054 0.000 2.848 70 T HA 0.757 5.107 4.350 -0.000 0.000 0.285 70 T C 0.120 174.836 174.700 0.025 0.000 0.995 70 T CA 0.119 62.243 62.100 0.039 0.000 0.970 70 T CB 1.729 70.617 68.868 0.033 0.000 0.976 70 T HN 1.598 nan 8.240 nan 0.000 0.441 71 G N 1.428 110.233 108.800 0.009 0.000 2.921 71 G HA2 0.759 4.718 3.960 -0.000 0.000 0.291 71 G HA3 0.759 4.718 3.960 -0.000 0.000 0.291 71 G C -1.775 173.116 174.900 -0.015 0.000 1.370 71 G CA -0.665 44.422 45.100 -0.022 0.000 0.847 71 G HN 0.620 nan 8.290 nan 0.000 0.532 72 I N 0.903 121.455 120.570 -0.031 0.000 2.498 72 I HA 0.280 4.450 4.170 -0.000 0.000 0.290 72 I C 0.021 176.140 176.117 0.004 0.000 1.032 72 I CA -0.677 60.618 61.300 -0.009 0.000 1.073 72 I CB 1.780 39.775 38.000 -0.008 0.000 1.251 72 I HN 0.135 nan 8.210 nan 0.000 0.426 73 V N 6.075 125.999 119.914 0.016 0.000 2.485 73 V HA -0.004 4.116 4.120 -0.000 0.000 0.287 73 V C 1.522 177.642 176.094 0.043 0.000 1.022 73 V CA 0.210 62.526 62.300 0.027 0.000 1.067 73 V CB 0.570 32.404 31.823 0.019 0.000 0.967 73 V HN 0.846 nan 8.190 nan 0.000 0.479 74 E N 3.663 123.907 120.200 0.072 0.000 2.102 74 E HA -0.013 4.337 4.350 -0.000 0.000 0.190 74 E C 0.649 177.274 176.600 0.040 0.000 0.971 74 E CA 1.137 57.591 56.400 0.090 0.000 0.821 74 E CB 0.662 30.469 29.700 0.179 0.000 0.777 74 E HN 0.835 nan 8.360 nan 0.000 0.460 75 S N 0.219 115.936 115.700 0.028 0.000 2.542 75 S HA 0.453 4.923 4.470 -0.000 0.000 0.276 75 S C -0.251 174.352 174.600 0.004 0.000 1.148 75 S CA -1.029 57.176 58.200 0.007 0.000 0.886 75 S CB 0.723 63.918 63.200 -0.009 0.000 1.109 75 S HN 0.260 nan 8.310 nan 0.000 0.458 76 I N 0.519 121.088 120.570 -0.001 0.000 2.566 76 I HA 0.901 5.071 4.170 -0.000 0.000 0.303 76 I C 0.649 176.759 176.117 -0.012 0.000 0.983 76 I CA -0.911 60.386 61.300 -0.005 0.000 1.235 76 I CB 0.935 38.933 38.000 -0.004 0.000 1.386 76 I HN 0.821 nan 8.210 nan 0.000 0.494 77 G N 2.259 111.049 108.800 -0.015 0.000 2.535 77 G HA2 0.180 4.140 3.960 -0.000 0.000 0.303 77 G HA3 0.180 4.140 3.960 -0.000 0.000 0.303 77 G C -0.603 174.286 174.900 -0.018 0.000 1.237 77 G CA -0.533 44.555 45.100 -0.020 0.000 0.986 77 G HN 0.810 nan 8.290 nan 0.000 0.494 78 E N -0.248 119.941 120.200 -0.019 0.000 2.415 78 E HA 0.283 4.633 4.350 -0.000 0.000 0.263 78 E C 1.214 177.804 176.600 -0.017 0.000 0.995 78 E CA 1.178 57.568 56.400 -0.017 0.000 0.915 78 E CB 0.474 30.164 29.700 -0.018 0.000 0.951 78 E HN 1.158 nan 8.360 nan 0.000 0.449 79 G N 3.126 111.918 108.800 -0.014 0.000 2.195 79 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.246 79 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.246 79 G C 0.229 175.121 174.900 -0.013 0.000 0.984 79 G CA 0.145 45.236 45.100 -0.013 0.000 0.633 79 G HN 0.513 nan 8.290 nan 0.000 0.525 80 V N 2.136 122.043 119.914 -0.012 0.000 2.521 80 V HA 0.456 4.576 4.120 -0.000 0.000 0.286 80 V C 1.650 177.740 176.094 -0.008 0.000 1.034 80 V CA 1.402 63.696 62.300 -0.011 0.000 1.045 80 V CB 1.101 32.918 31.823 -0.010 0.000 0.974 80 V HN 0.775 nan 8.190 nan 0.000 0.480 81 T N -0.721 113.829 114.554 -0.007 0.000 2.955 81 T HA -0.062 4.288 4.350 -0.000 0.000 0.251 81 T C 1.575 176.274 174.700 -0.002 0.000 1.002 81 T CA 0.597 62.694 62.100 -0.005 0.000 0.970 81 T CB 0.027 68.892 68.868 -0.005 0.000 1.091 81 T HN 0.681 nan 8.240 nan 0.000 0.495 82 T N 1.277 115.829 114.554 -0.003 0.000 3.055 82 T HA 0.298 4.648 4.350 -0.000 0.000 0.265 82 T C 0.737 175.439 174.700 0.003 0.000 1.111 82 T CA 0.534 62.634 62.100 0.000 0.000 1.118 82 T CB -0.667 68.201 68.868 -0.001 0.000 0.909 82 T HN 0.698 nan 8.240 nan 0.000 0.501 83 V N -1.599 118.317 119.914 0.002 0.000 3.159 83 V HA 0.853 4.973 4.120 -0.000 0.000 0.308 83 V C -1.372 174.724 176.094 0.004 0.000 1.190 83 V CA -1.607 60.696 62.300 0.004 0.000 1.037 83 V CB 2.453 34.279 31.823 0.006 0.000 1.060 83 V HN 0.566 nan 8.190 nan 0.000 0.437 84 K N 0.552 120.955 120.400 0.006 0.000 2.509 84 K HA 0.765 5.085 4.320 -0.000 0.000 0.266 84 K C -3.302 173.303 176.600 0.008 0.000 0.987 84 K CA -2.098 54.192 56.287 0.005 0.000 0.868 84 K CB 1.926 34.428 32.500 0.004 0.000 1.421 84 K HN 0.429 nan 8.250 nan 0.000 0.444 85 P HA -0.020 nan 4.420 nan 0.000 0.265 85 P C 0.507 177.815 177.300 0.014 0.000 1.187 85 P CA 1.710 64.818 63.100 0.013 0.000 0.766 85 P CB 0.444 32.151 31.700 0.011 0.000 0.820 86 G N 1.384 110.194 108.800 0.018 0.000 2.199 86 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.254 86 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.254 86 G C 0.081 174.989 174.900 0.014 0.000 0.982 86 G CA -0.180 44.929 45.100 0.016 0.000 0.632 86 G HN 0.510 nan 8.290 nan 0.000 0.529 87 D N 0.702 121.110 120.400 0.013 0.000 2.382 87 D HA 0.415 5.055 4.640 -0.000 0.000 0.245 87 D C 0.621 176.929 176.300 0.014 0.000 1.120 87 D CA 0.130 54.137 54.000 0.013 0.000 0.890 87 D CB 0.928 41.735 40.800 0.012 0.000 1.201 87 D HN 0.381 nan 8.370 nan 0.000 0.433 88 K N 1.619 122.028 120.400 0.016 0.000 2.297 88 K HA 0.390 4.710 4.320 -0.000 0.000 0.286 88 K C -0.618 175.994 176.600 0.021 0.000 1.053 88 K CA -0.532 55.766 56.287 0.018 0.000 0.940 88 K CB 0.454 32.967 32.500 0.022 0.000 1.019 88 K HN 0.273 nan 8.250 nan 0.000 0.475 89 V N 1.380 121.306 119.914 0.020 0.000 3.130 89 V HA 0.624 4.744 4.120 -0.000 0.000 0.310 89 V C -0.686 175.426 176.094 0.029 0.000 1.158 89 V CA -1.077 61.237 62.300 0.023 0.000 1.029 89 V CB 1.785 33.618 31.823 0.017 0.000 1.057 89 V HN 0.684 nan 8.190 nan 0.000 0.436 90 I N 3.311 123.902 120.570 0.036 0.000 2.439 90 I HA 0.445 4.615 4.170 -0.000 0.000 0.283 90 I C -2.544 173.593 176.117 0.033 0.000 1.023 90 I CA -2.052 59.276 61.300 0.047 0.000 1.100 90 I CB 2.880 40.924 38.000 0.074 0.000 1.238 90 I HN 0.566 nan 8.210 nan 0.000 0.445 91 P HA 0.160 nan 4.420 nan 0.000 0.271 91 P C -1.101 176.198 177.300 -0.001 0.000 1.216 91 P CA -0.041 63.071 63.100 0.020 0.000 0.771 91 P CB 0.851 32.577 31.700 0.043 0.000 0.864 92 L N 4.507 125.689 121.223 -0.068 0.000 2.287 92 L HA 0.352 4.692 4.340 -0.000 0.000 0.287 92 L C 1.719 178.442 176.870 -0.245 0.000 1.022 92 L CA -0.805 53.901 54.840 -0.224 0.000 0.814 92 L CB 0.701 42.595 42.059 -0.274 0.000 1.217 92 L HN 0.365 nan 8.230 nan 0.000 0.420 93 F N 2.158 121.947 119.950 -0.268 0.000 2.367 93 F HA 0.109 4.636 4.527 -0.000 0.000 0.298 93 F C 0.555 176.187 175.800 -0.279 0.000 1.094 93 F CA 0.054 57.902 58.000 -0.253 0.000 1.409 93 F CB -0.015 38.819 39.000 -0.276 0.000 1.064 93 F HN 0.289 nan 8.300 nan 0.000 0.528 94 L N 3.609 124.082 121.223 -1.251 0.000 2.272 94 L HA 0.591 4.931 4.340 -0.000 0.000 0.284 94 L C -2.716 173.864 176.870 -0.484 0.000 1.045 94 L CA -2.665 51.693 54.840 -0.804 0.000 0.842 94 L CB 0.295 41.774 42.059 -0.968 0.000 1.224 94 L HN -0.191 nan 8.230 nan 0.000 0.430 95 P HA 0.157 nan 4.420 nan 0.000 0.274 95 P C -1.452 175.770 177.300 -0.129 0.000 1.260 95 P CA -0.296 62.698 63.100 -0.176 0.000 0.793 95 P CB 0.352 31.979 31.700 -0.121 0.000 1.048 96 Q N 0.245 119.993 119.800 -0.086 0.000 3.605 96 Q HA 0.179 4.518 4.340 -0.000 0.000 0.222 96 Q C 0.323 176.300 176.000 -0.039 0.000 0.915 96 Q CA -0.250 55.522 55.803 -0.053 0.000 0.731 96 Q CB -0.364 28.354 28.738 -0.034 0.000 1.423 96 Q HN 0.663 nan 8.270 nan 0.000 0.446 97 C N 1.350 120.626 119.300 -0.040 0.000 2.443 97 C HA 0.121 4.581 4.460 -0.000 0.000 0.290 97 C C 1.207 176.184 174.990 -0.022 0.000 1.476 97 C CA 0.395 59.394 59.018 -0.032 0.000 1.772 97 C CB -0.918 26.802 27.740 -0.033 0.000 1.714 97 C HN 1.036 nan 8.230 nan 0.000 0.562 98 R N 0.007 120.496 120.500 -0.019 0.000 4.024 98 R HA -0.251 4.089 4.340 -0.000 0.000 0.391 98 R C 0.860 177.154 176.300 -0.011 0.000 1.157 98 R CA 1.938 58.031 56.100 -0.012 0.000 1.215 98 R CB -1.928 28.366 30.300 -0.009 0.000 1.738 98 R HN 0.775 nan 8.270 nan 0.000 0.566 99 E N -0.500 119.692 120.200 -0.013 0.000 2.453 99 E HA 0.047 4.397 4.350 -0.000 0.000 0.211 99 E C 0.928 177.521 176.600 -0.012 0.000 0.897 99 E CA 0.479 56.872 56.400 -0.012 0.000 1.063 99 E CB 0.489 30.181 29.700 -0.013 0.000 1.080 99 E HN 0.502 nan 8.360 nan 0.000 0.512 100 C N 0.772 120.063 119.300 -0.014 0.000 2.563 100 C HA 0.291 4.750 4.460 -0.000 0.000 0.358 100 C C 1.768 176.752 174.990 -0.010 0.000 1.336 100 C CA -0.861 58.149 59.018 -0.014 0.000 2.454 100 C CB 0.566 28.295 27.740 -0.017 0.000 2.448 100 C HN 0.199 nan 8.230 nan 0.000 0.670 101 N N 1.006 119.701 118.700 -0.009 0.000 2.094 101 N HA -0.137 4.603 4.740 -0.000 0.000 0.191 101 N C 1.998 177.504 175.510 -0.006 0.000 1.023 101 N CA 2.183 55.229 53.050 -0.007 0.000 0.857 101 N CB -0.809 37.675 38.487 -0.006 0.000 1.013 101 N HN 0.918 nan 8.380 nan 0.000 0.426 102 A N 0.454 123.269 122.820 -0.008 0.000 1.898 102 A HA -0.106 4.214 4.320 -0.000 0.000 0.216 102 A C 2.713 180.294 177.584 -0.005 0.000 1.181 102 A CA 1.174 53.208 52.037 -0.006 0.000 0.620 102 A CB -0.957 18.037 19.000 -0.009 0.000 0.819 102 A HN 0.431 nan 8.150 nan 0.000 0.442 103 C N -0.951 118.344 119.300 -0.009 0.000 2.429 103 C HA -0.054 4.405 4.460 -0.000 0.000 0.277 103 C C 2.861 177.849 174.990 -0.003 0.000 1.262 103 C CA 1.086 60.099 59.018 -0.008 0.000 1.733 103 C CB -1.256 26.477 27.740 -0.013 0.000 2.010 103 C HN 0.582 nan 8.230 nan 0.000 0.483 104 R N 0.382 120.879 120.500 -0.004 0.000 2.148 104 R HA -0.018 4.322 4.340 -0.000 0.000 0.223 104 R C 0.713 177.013 176.300 0.000 0.000 1.088 104 R CA 0.357 56.456 56.100 -0.002 0.000 0.985 104 R CB -0.350 29.949 30.300 -0.003 0.000 0.880 104 R HN 0.481 nan 8.270 nan 0.000 0.451 105 N N 1.727 120.428 118.700 0.000 0.000 2.452 105 N HA -0.005 4.734 4.740 -0.000 0.000 0.266 105 N C -1.689 173.823 175.510 0.004 0.000 1.175 105 N CA -1.345 51.707 53.050 0.002 0.000 0.945 105 N CB 1.351 39.839 38.487 0.002 0.000 1.063 105 N HN -0.023 nan 8.380 nan 0.000 0.472 106 P HA -0.028 nan 4.420 nan 0.000 0.226 106 P C -0.360 176.945 177.300 0.008 0.000 1.153 106 P CA 1.012 64.116 63.100 0.007 0.000 0.777 106 P CB 0.501 32.205 31.700 0.007 0.000 0.794 107 D N -0.119 120.286 120.400 0.007 0.000 2.525 107 D HA 0.268 4.908 4.640 -0.000 0.000 0.229 107 D C 1.042 177.347 176.300 0.008 0.000 1.202 107 D CA 0.144 54.150 54.000 0.008 0.000 0.828 107 D CB 0.629 41.434 40.800 0.008 0.000 1.008 107 D HN 0.147 nan 8.370 nan 0.000 0.493 108 G N 0.676 109.481 108.800 0.008 0.000 2.714 108 G HA2 0.429 4.389 3.960 -0.000 0.000 0.292 108 G HA3 0.429 4.389 3.960 -0.000 0.000 0.292 108 G C 0.404 175.309 174.900 0.010 0.000 1.308 108 G CA -0.548 44.556 45.100 0.007 0.000 0.964 108 G HN 0.069 nan 8.290 nan 0.000 0.484 109 N N -1.810 116.895 118.700 0.009 0.000 1.939 109 N HA -0.054 4.686 4.740 -0.000 0.000 0.265 109 N C -0.268 175.241 175.510 -0.002 0.000 1.348 109 N CA -0.227 52.831 53.050 0.012 0.000 0.746 109 N CB 0.008 38.515 38.487 0.034 0.000 1.341 109 N HN 0.404 nan 8.380 nan 0.000 0.582 110 L N 3.428 124.649 121.223 -0.003 0.000 2.415 110 L HA 0.340 4.680 4.340 -0.000 0.000 0.269 110 L C 0.372 177.226 176.870 -0.026 0.000 1.244 110 L CA -0.695 54.137 54.840 -0.015 0.000 1.113 110 L CB -0.919 41.137 42.059 -0.006 0.000 1.352 110 L HN 0.381 nan 8.230 nan 0.000 0.433 111 C N 4.085 123.360 119.300 -0.042 0.000 2.597 111 C HA -0.045 4.415 4.460 -0.000 0.000 0.412 111 C C 2.269 177.235 174.990 -0.041 0.000 1.348 111 C CA -0.128 58.864 59.018 -0.043 0.000 1.769 111 C CB -0.490 27.214 27.740 -0.060 0.000 2.641 111 C HN 0.914 nan 8.230 nan 0.000 0.612 112 I N 3.778 124.328 120.570 -0.034 0.000 2.700 112 I HA -0.112 4.058 4.170 -0.000 0.000 0.261 112 I C 2.220 178.315 176.117 -0.038 0.000 1.219 112 I CA 1.331 62.612 61.300 -0.031 0.000 1.463 112 I CB -0.242 37.743 38.000 -0.025 0.000 1.092 112 I HN 0.770 nan 8.210 nan 0.000 0.452 113 R N 0.053 120.525 120.500 -0.046 0.000 2.310 113 R HA 0.125 4.465 4.340 -0.000 0.000 0.202 113 R C 0.740 177.004 176.300 -0.061 0.000 0.933 113 R CA -0.113 55.956 56.100 -0.053 0.000 1.054 113 R CB -0.077 30.189 30.300 -0.057 0.000 0.985 113 R HN 0.208 nan 8.270 nan 0.000 0.489 114 S N 1.745 117.407 115.700 -0.062 0.000 2.546 114 S HA -0.075 4.395 4.470 -0.000 0.000 0.290 114 S C 0.182 174.748 174.600 -0.056 0.000 1.290 114 S CA 0.013 58.173 58.200 -0.066 0.000 1.069 114 S CB 0.593 63.760 63.200 -0.056 0.000 0.846 114 S HN 0.125 nan 8.310 nan 0.000 0.495 115 D N 3.118 123.477 120.400 -0.067 0.000 2.619 115 D HA 0.176 4.815 4.640 -0.000 0.000 0.224 115 D C 0.510 176.766 176.300 -0.073 0.000 1.133 115 D CA -0.497 53.461 54.000 -0.070 0.000 1.017 115 D CB -0.576 40.169 40.800 -0.091 0.000 1.077 115 D HN 0.528 nan 8.370 nan 0.000 0.503 119 G N 2.374 111.159 108.800 -0.024 0.000 2.246 119 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.273 119 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.273 119 G C 0.820 175.711 174.900 -0.015 0.000 1.055 119 G CA 0.505 45.595 45.100 -0.016 0.000 0.851 119 G HN 0.692 nan 8.290 nan 0.000 0.500 120 R N 0.121 120.619 120.500 -0.004 0.000 2.115 120 R HA 0.220 4.560 4.340 -0.000 0.000 0.230 120 R C 2.210 178.557 176.300 0.078 0.000 1.111 120 R CA 0.848 56.961 56.100 0.022 0.000 0.976 120 R CB -0.114 30.194 30.300 0.013 0.000 0.870 120 R HN 1.472 nan 8.270 nan 0.000 0.445 121 G N 1.159 110.012 108.800 0.088 0.000 2.221 121 G HA2 -0.250 3.709 3.960 -0.000 0.000 0.265 121 G HA3 -0.250 3.709 3.960 -0.000 0.000 0.265 121 G C 0.078 175.118 174.900 0.234 0.000 1.041 121 G CA 0.456 45.681 45.100 0.208 0.000 0.807 121 G HN 0.348 nan 8.290 nan 0.000 0.502 122 V N -3.895 116.056 119.914 0.062 0.000 3.167 122 V HA 0.890 5.010 4.120 -0.000 0.000 0.310 122 V C 0.722 176.687 176.094 -0.215 0.000 1.207 122 V CA -1.626 60.618 62.300 -0.094 0.000 1.059 122 V CB 1.741 33.540 31.823 -0.040 0.000 1.079 122 V HN 0.255 nan 8.190 nan 0.000 0.446 123 L N 0.506 121.541 121.223 -0.313 0.000 2.569 123 L HA 0.641 4.981 4.340 -0.000 0.000 0.247 123 L C 2.215 179.000 176.870 -0.141 0.000 1.135 123 L CA -0.163 54.526 54.840 -0.250 0.000 0.812 123 L CB 0.808 42.690 42.059 -0.295 0.000 1.431 123 L HN 0.919 nan 8.230 nan 0.000 0.499 124 A N 0.484 123.238 122.820 -0.110 0.000 1.986 124 A HA -0.226 4.094 4.320 -0.000 0.000 0.220 124 A C 1.599 179.143 177.584 -0.068 0.000 1.171 124 A CA 2.022 54.013 52.037 -0.077 0.000 0.640 124 A CB -0.747 18.213 19.000 -0.066 0.000 0.811 124 A HN 0.918 nan 8.150 nan 0.000 0.451 125 D N -1.702 118.651 120.400 -0.077 0.000 2.349 125 D HA 0.215 4.855 4.640 -0.000 0.000 0.224 125 D C 1.116 177.382 176.300 -0.057 0.000 1.029 125 D CA 0.947 54.910 54.000 -0.062 0.000 0.879 125 D CB -0.772 39.991 40.800 -0.062 0.000 0.906 125 D HN 0.914 nan 8.370 nan 0.000 0.528 126 G N 0.186 108.947 108.800 -0.066 0.000 2.137 126 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.237 126 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.237 126 G C 0.292 175.161 174.900 -0.052 0.000 1.002 126 G CA 0.611 45.682 45.100 -0.049 0.000 0.702 126 G HN 0.858 nan 8.290 nan 0.000 0.515 127 T N -2.444 112.056 114.554 -0.089 0.000 2.901 127 T HA 0.809 5.159 4.350 -0.000 0.000 0.293 127 T C 0.011 174.625 174.700 -0.144 0.000 1.084 127 T CA 0.297 62.344 62.100 -0.088 0.000 1.008 127 T CB 2.251 71.075 68.868 -0.073 0.000 1.170 127 T HN 1.257 nan 8.240 nan 0.000 0.509 128 T N -0.295 114.205 114.554 -0.089 0.000 2.943 128 T HA 0.581 4.931 4.350 -0.000 0.000 0.284 128 T C 0.545 175.224 174.700 -0.036 0.000 1.015 128 T CA -1.113 60.974 62.100 -0.021 0.000 1.042 128 T CB 1.394 70.295 68.868 0.055 0.000 1.055 128 T HN 0.553 nan 8.240 nan 0.000 0.500 129 R N 0.143 120.632 120.500 -0.018 0.000 2.437 129 R HA 0.309 4.648 4.340 -0.000 0.000 0.257 129 R C -0.647 175.455 176.300 -0.329 0.000 0.927 129 R CA -0.081 55.877 56.100 -0.237 0.000 1.078 129 R CB -0.101 29.994 30.300 -0.342 0.000 1.161 129 R HN 0.650 nan 8.270 nan 0.000 0.529 130 F N 0.171 120.144 119.950 0.038 0.000 2.458 130 F HA 0.468 4.994 4.527 -0.000 0.000 0.330 130 F C 0.519 176.307 175.800 -0.021 0.000 1.082 130 F CA -0.669 57.312 58.000 -0.033 0.000 0.995 130 F CB 2.024 40.957 39.000 -0.111 0.000 1.170 130 F HN -0.327 nan 8.300 nan 0.000 0.478 131 T N 0.845 115.520 114.554 0.202 0.000 2.982 131 T HA 0.457 4.807 4.350 -0.000 0.000 0.321 131 T C -1.860 172.917 174.700 0.127 0.000 1.229 131 T CA -0.718 61.459 62.100 0.128 0.000 1.044 131 T CB 1.665 70.588 68.868 0.093 0.000 1.184 131 T HN 0.824 nan 8.240 nan 0.000 0.477 132 C N 2.908 122.296 119.300 0.145 0.000 2.811 132 C HA 0.674 5.134 4.460 -0.000 0.000 0.352 132 C C -0.477 174.681 174.990 0.280 0.000 1.098 132 C CA -0.668 58.468 59.018 0.196 0.000 1.295 132 C CB 0.342 28.190 27.740 0.179 0.000 1.758 132 C HN 1.016 nan 8.230 nan 0.000 0.488 133 K N 3.405 123.939 120.400 0.225 0.000 3.035 133 K HA -0.136 4.183 4.320 -0.000 0.000 0.262 133 K C 0.860 177.546 176.600 0.143 0.000 1.024 133 K CA 1.690 58.083 56.287 0.176 0.000 0.748 133 K CB -1.456 31.157 32.500 0.189 0.000 1.247 133 K HN 2.335 nan 8.250 nan 0.000 0.482 134 G N -1.033 107.840 108.800 0.122 0.000 2.168 134 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.257 134 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.257 134 G C -0.061 174.905 174.900 0.109 0.000 0.997 134 G CA 0.901 46.058 45.100 0.096 0.000 0.708 134 G HN 0.296 nan 8.290 nan 0.000 0.520 135 K N 0.535 121.026 120.400 0.150 0.000 2.316 135 K HA 0.609 4.929 4.320 -0.000 0.000 0.251 135 K C -2.423 174.253 176.600 0.126 0.000 0.934 135 K CA -2.275 54.107 56.287 0.158 0.000 0.802 135 K CB 2.600 35.253 32.500 0.254 0.000 1.171 135 K HN -0.024 nan 8.250 nan 0.000 0.426 136 P HA 0.092 nan 4.420 nan 0.000 0.282 136 P C -0.642 176.645 177.300 -0.020 0.000 1.274 136 P CA -0.358 62.755 63.100 0.021 0.000 0.770 136 P CB 0.853 32.533 31.700 -0.032 0.000 0.867 137 V N 5.544 125.477 119.914 0.031 0.000 2.465 137 V HA 0.162 4.281 4.120 -0.000 0.000 0.279 137 V C 0.718 176.860 176.094 0.080 0.000 1.045 137 V CA -0.443 61.869 62.300 0.020 0.000 0.938 137 V CB 0.017 31.812 31.823 -0.046 0.000 0.986 137 V HN 0.560 nan 8.190 nan 0.000 0.467 138 H N 3.025 122.169 119.070 0.122 0.000 2.607 138 H HA 0.361 4.917 4.556 -0.000 0.000 0.367 138 H C 0.301 175.783 175.328 0.257 0.000 1.181 138 H CA -0.006 56.160 56.048 0.198 0.000 1.402 138 H CB 0.350 30.161 29.762 0.081 0.000 1.474 138 H HN 0.640 nan 8.280 nan 0.000 0.596 139 H N 0.798 120.075 119.070 0.345 0.000 2.495 139 H HA 0.176 4.732 4.556 -0.000 0.000 0.350 139 H C -0.791 174.708 175.328 0.285 0.000 1.202 139 H CA -0.375 55.883 56.048 0.349 0.000 1.322 139 H CB 1.359 31.269 29.762 0.246 0.000 1.544 139 H HN 0.440 nan 8.280 nan 0.000 0.565 140 F N 1.900 121.956 119.950 0.178 0.000 2.499 140 F HA 0.196 4.723 4.527 -0.000 0.000 0.333 140 F C -0.118 175.725 175.800 0.072 0.000 1.138 140 F CA -0.740 57.300 58.000 0.066 0.000 0.945 140 F CB 0.481 39.478 39.000 -0.005 0.000 1.181 140 F HN 0.507 nan 8.300 nan 0.000 0.435 141 L N 7.087 127.995 121.223 -0.525 0.000 3.879 141 L HA -0.399 3.941 4.340 -0.000 0.000 0.481 141 L C 0.261 177.067 176.870 -0.107 0.000 1.232 141 L CA 0.474 55.067 54.840 -0.413 0.000 0.736 141 L CB -1.468 40.167 42.059 -0.707 0.000 1.511 141 L HN 0.882 nan 8.230 nan 0.000 0.830 142 N N -1.683 117.004 118.700 -0.021 0.000 2.693 142 N HA -0.247 4.493 4.740 -0.000 0.000 0.249 142 N C 0.903 176.467 175.510 0.090 0.000 1.119 142 N CA 1.521 54.586 53.050 0.025 0.000 0.717 142 N CB -0.994 37.472 38.487 -0.036 0.000 1.071 142 N HN 0.903 nan 8.380 nan 0.000 0.555 143 T N -6.163 108.484 114.554 0.155 0.000 3.482 143 T HA 0.230 4.580 4.350 -0.000 0.000 0.195 143 T C -0.031 174.791 174.700 0.203 0.000 0.940 143 T CA 0.664 62.865 62.100 0.168 0.000 1.044 143 T CB 0.663 69.624 68.868 0.154 0.000 1.209 143 T HN 0.279 nan 8.240 nan 0.000 0.318 144 S N 1.649 117.457 115.700 0.180 0.000 3.471 144 S HA -0.069 4.401 4.470 -0.000 0.000 0.577 144 S C 0.621 175.223 174.600 0.003 0.000 0.626 144 S CA 0.581 58.828 58.200 0.078 0.000 1.399 144 S CB -1.452 61.783 63.200 0.059 0.000 0.984 144 S HN 1.309 nan 8.310 nan 0.000 0.905 145 T N -1.508 112.987 114.554 -0.097 0.000 3.010 145 T HA 0.323 4.673 4.350 -0.000 0.000 0.257 145 T C 0.381 175.174 174.700 0.155 0.000 1.020 145 T CA -0.214 61.873 62.100 -0.021 0.000 0.938 145 T CB -0.086 68.778 68.868 -0.006 0.000 1.049 145 T HN 0.563 nan 8.240 nan 0.000 0.522 146 F N 3.020 123.009 119.950 0.066 0.000 2.705 146 F HA 0.434 4.961 4.527 -0.000 0.000 0.355 146 F C 0.854 176.659 175.800 0.008 0.000 1.172 146 F CA -0.555 57.552 58.000 0.178 0.000 1.332 146 F CB -0.026 39.038 39.000 0.108 0.000 1.621 146 F HN 0.174 nan 8.300 nan 0.000 0.605 147 T N -1.307 113.231 114.554 -0.026 0.000 3.047 147 T HA 0.104 4.454 4.350 -0.000 0.000 0.340 147 T C 0.702 175.024 174.700 -0.630 0.000 1.421 147 T CA -0.542 61.402 62.100 -0.259 0.000 1.090 147 T CB 1.446 70.185 68.868 -0.216 0.000 1.292 147 T HN 0.388 nan 8.240 nan 0.000 0.480 148 E N 1.579 121.348 120.200 -0.719 0.000 2.118 148 E HA -0.056 4.294 4.350 -0.000 0.000 0.195 148 E C -0.461 175.567 176.600 -0.953 0.000 0.992 148 E CA 1.436 57.204 56.400 -1.052 0.000 0.804 148 E CB 0.105 29.504 29.700 -0.501 0.000 0.741 148 E HN 0.566 nan 8.360 nan 0.000 0.458 149 Y N -1.621 118.513 120.300 -0.277 0.000 2.524 149 Y HA 0.395 4.945 4.550 -0.000 0.000 0.347 149 Y C 0.021 175.935 175.900 0.023 0.000 1.005 149 Y CA -0.712 57.313 58.100 -0.125 0.000 1.025 149 Y CB 2.583 41.000 38.460 -0.071 0.000 1.275 149 Y HN -0.309 nan 8.280 nan 0.000 0.460 150 T N 1.013 115.680 114.554 0.187 0.000 2.843 150 T HA 0.746 5.096 4.350 -0.000 0.000 0.302 150 T C -2.088 172.686 174.700 0.123 0.000 1.232 150 T CA -0.551 61.701 62.100 0.254 0.000 1.009 150 T CB 1.286 70.296 68.868 0.237 0.000 1.254 150 T HN 0.349 nan 8.240 nan 0.000 0.504 151 V N 3.389 123.337 119.914 0.057 0.000 2.531 151 V HA 0.732 4.852 4.120 -0.000 0.000 0.301 151 V C 0.099 176.236 176.094 0.073 0.000 1.034 151 V CA -0.621 61.695 62.300 0.027 0.000 0.865 151 V CB 1.256 33.049 31.823 -0.051 0.000 0.995 151 V HN 0.857 nan 8.190 nan 0.000 0.424 152 V N 0.508 120.447 119.914 0.040 0.000 3.158 152 V HA 0.723 4.843 4.120 -0.000 0.000 0.315 152 V C -0.464 175.618 176.094 -0.019 0.000 1.148 152 V CA -0.907 61.409 62.300 0.025 0.000 1.042 152 V CB 2.166 34.010 31.823 0.034 0.000 1.101 152 V HN 0.667 nan 8.190 nan 0.000 0.448 153 D N 0.379 120.757 120.400 -0.036 0.000 2.312 153 D HA 0.199 4.839 4.640 -0.000 0.000 0.248 153 D C 0.826 177.105 176.300 -0.034 0.000 1.086 153 D CA 0.019 53.992 54.000 -0.045 0.000 0.948 153 D CB 2.049 42.815 40.800 -0.058 0.000 1.162 153 D HN 0.894 nan 8.370 nan 0.000 0.446 154 E N 0.377 120.559 120.200 -0.031 0.000 2.153 154 E HA -0.174 4.176 4.350 -0.000 0.000 0.194 154 E C 1.593 178.175 176.600 -0.029 0.000 0.988 154 E CA 0.955 57.340 56.400 -0.025 0.000 0.811 154 E CB 0.204 29.892 29.700 -0.021 0.000 0.746 154 E HN 0.415 nan 8.360 nan 0.000 0.466 155 S N -0.493 115.185 115.700 -0.037 0.000 2.469 155 S HA -0.033 4.437 4.470 -0.000 0.000 0.238 155 S C 1.548 176.113 174.600 -0.058 0.000 0.998 155 S CA 0.710 58.884 58.200 -0.044 0.000 0.957 155 S CB 0.219 63.391 63.200 -0.047 0.000 0.764 155 S HN -0.031 nan 8.310 nan 0.000 0.514 156 S N 1.096 116.761 115.700 -0.057 0.000 2.481 156 S HA 0.523 4.993 4.470 -0.000 0.000 0.243 156 S C -0.562 174.009 174.600 -0.048 0.000 1.152 156 S CA -0.517 57.640 58.200 -0.072 0.000 1.168 156 S CB 0.239 63.399 63.200 -0.066 0.000 0.835 156 S HN 0.317 nan 8.310 nan 0.000 0.474 157 V N 1.181 121.074 119.914 -0.035 0.000 2.808 157 V HA 0.813 4.933 4.120 -0.000 0.000 0.308 157 V C -0.626 175.463 176.094 -0.007 0.000 1.099 157 V CA -0.963 61.328 62.300 -0.015 0.000 0.920 157 V CB 1.808 33.628 31.823 -0.006 0.000 1.014 157 V HN 0.312 nan 8.190 nan 0.000 0.425 158 A N 3.473 126.297 122.820 0.007 0.000 2.343 158 A HA 0.723 5.043 4.320 -0.000 0.000 0.308 158 A C -0.520 177.080 177.584 0.027 0.000 1.092 158 A CA -0.708 51.342 52.037 0.021 0.000 0.751 158 A CB 1.261 20.285 19.000 0.040 0.000 1.203 158 A HN 0.776 nan 8.150 nan 0.000 0.452 159 K N 3.297 123.712 120.400 0.025 0.000 2.258 159 K HA 0.551 4.871 4.320 -0.000 0.000 0.284 159 K C -0.523 176.097 176.600 0.033 0.000 1.051 159 K CA -0.215 56.087 56.287 0.025 0.000 0.923 159 K CB 0.258 32.769 32.500 0.019 0.000 1.046 159 K HN 0.731 nan 8.250 nan 0.000 0.474 160 I N -0.587 120.004 120.570 0.035 0.000 3.067 160 I HA 0.380 4.550 4.170 -0.000 0.000 0.312 160 I C -0.102 176.036 176.117 0.035 0.000 1.073 160 I CA -1.183 60.142 61.300 0.042 0.000 1.016 160 I CB 1.383 39.415 38.000 0.053 0.000 1.227 160 I HN 0.471 nan 8.210 nan 0.000 0.456 161 D N 2.302 122.724 120.400 0.037 0.000 2.525 161 D HA -0.082 4.557 4.640 -0.000 0.000 0.235 161 D C 0.565 176.881 176.300 0.027 0.000 1.137 161 D CA 0.523 54.540 54.000 0.028 0.000 0.868 161 D CB 0.907 41.723 40.800 0.026 0.000 1.180 161 D HN 0.601 nan 8.370 nan 0.000 0.465 162 D N 2.895 123.306 120.400 0.018 0.000 2.219 162 D HA -0.123 4.517 4.640 -0.000 0.000 0.205 162 D C 1.277 177.588 176.300 0.018 0.000 0.970 162 D CA 0.727 54.737 54.000 0.017 0.000 0.851 162 D CB 0.170 40.977 40.800 0.011 0.000 0.943 162 D HN 0.466 nan 8.370 nan 0.000 0.488 163 A N 0.831 123.659 122.820 0.015 0.000 2.238 163 A HA 0.322 4.642 4.320 -0.000 0.000 0.208 163 A C 1.229 178.831 177.584 0.029 0.000 1.177 163 A CA 0.099 52.143 52.037 0.012 0.000 0.804 163 A CB -0.072 18.925 19.000 -0.005 0.000 0.823 163 A HN 0.150 nan 8.150 nan 0.000 0.482 164 A N 1.295 124.145 122.820 0.049 0.000 2.484 164 A HA 0.487 4.807 4.320 -0.000 0.000 0.268 164 A C -2.505 175.129 177.584 0.084 0.000 1.114 164 A CA -1.070 51.020 52.037 0.089 0.000 0.780 164 A CB -0.415 18.639 19.000 0.090 0.000 1.061 164 A HN 0.178 nan 8.150 nan 0.000 0.505 165 P HA 0.063 nan 4.420 nan 0.000 0.264 165 P C -1.709 175.621 177.300 0.050 0.000 1.236 165 P CA -0.915 62.238 63.100 0.089 0.000 0.811 165 P CB 0.535 32.319 31.700 0.140 0.000 0.840 166 P HA -0.217 nan 4.420 nan 0.000 0.218 166 P C 1.052 178.357 177.300 0.008 0.000 1.148 166 P CA 1.549 64.662 63.100 0.022 0.000 0.822 166 P CB 0.031 31.749 31.700 0.031 0.000 0.784 167 E N 0.721 120.927 120.200 0.010 0.000 2.512 167 E HA -0.080 4.269 4.350 -0.000 0.000 0.195 167 E C 1.116 177.697 176.600 -0.032 0.000 1.083 167 E CA 0.682 57.081 56.400 -0.002 0.000 0.873 167 E CB -0.231 29.472 29.700 0.005 0.000 0.897 167 E HN 0.310 nan 8.360 nan 0.000 0.514 168 K N -0.115 120.243 120.400 -0.069 0.000 2.494 168 K HA 0.071 4.391 4.320 -0.000 0.000 0.201 168 K C 1.947 178.363 176.600 -0.307 0.000 1.338 168 K CA 0.807 56.987 56.287 -0.179 0.000 0.935 168 K CB 0.247 32.645 32.500 -0.170 0.000 1.514 168 K HN 0.051 nan 8.250 nan 0.000 0.490 169 V N 1.099 120.844 119.914 -0.283 0.000 3.241 169 V HA -0.169 3.951 4.120 -0.000 0.000 0.269 169 V C 2.263 178.298 176.094 -0.099 0.000 1.151 169 V CA 1.261 63.406 62.300 -0.258 0.000 1.158 169 V CB -1.714 30.033 31.823 -0.128 0.000 0.764 169 V HN 0.473 nan 8.190 nan 0.000 0.508 170 C N -0.301 118.965 119.300 -0.057 0.000 2.419 170 C HA 0.007 4.467 4.460 -0.000 0.000 0.281 170 C C 2.400 177.409 174.990 0.032 0.000 1.336 170 C CA 0.419 59.442 59.018 0.008 0.000 1.770 170 C CB -1.853 25.900 27.740 0.022 0.000 1.929 170 C HN 0.572 nan 8.230 nan 0.000 0.509 171 L N 0.911 122.128 121.223 -0.010 0.000 2.353 171 L HA -0.024 4.315 4.340 -0.000 0.000 0.220 171 L C 2.568 179.520 176.870 0.137 0.000 1.133 171 L CA 1.162 56.031 54.840 0.047 0.000 0.798 171 L CB -0.628 41.433 42.059 0.003 0.000 0.922 171 L HN 0.371 nan 8.230 nan 0.000 0.445 172 I N 0.190 120.820 120.570 0.100 0.000 3.176 172 I HA -0.111 4.058 4.170 -0.000 0.000 0.275 172 I C 2.212 178.532 176.117 0.338 0.000 1.298 172 I CA 0.942 62.358 61.300 0.194 0.000 1.445 172 I CB -0.661 37.408 38.000 0.115 0.000 1.075 172 I HN 0.253 nan 8.210 nan 0.000 0.482 173 G N -0.750 108.237 108.800 0.311 0.000 2.920 173 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.208 173 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.208 173 G C 0.947 176.223 174.900 0.627 0.000 1.159 173 G CA 0.668 45.999 45.100 0.384 0.000 0.784 173 G HN 0.501 nan 8.290 nan 0.000 0.535 174 C N -2.766 116.925 119.300 0.651 0.000 3.337 174 C HA 0.375 4.835 4.460 -0.000 0.000 0.178 174 C C 2.787 178.012 174.990 0.392 0.000 2.610 174 C CA 1.568 61.010 59.018 0.706 0.000 0.969 174 C CB -0.589 27.412 27.740 0.435 0.000 1.343 174 C HN 0.397 nan 8.230 nan 0.000 0.676 175 G N 0.929 109.868 108.800 0.233 0.000 2.719 175 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.219 175 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.219 175 G C 1.325 176.280 174.900 0.092 0.000 1.234 175 G CA 1.845 47.027 45.100 0.136 0.000 0.788 175 G HN 0.732 nan 8.290 nan 0.000 0.619 176 F N 1.803 121.736 119.950 -0.028 0.000 2.075 176 F HA -0.064 4.463 4.527 -0.000 0.000 0.297 176 F C 3.057 178.768 175.800 -0.148 0.000 1.113 176 F CA 2.035 59.963 58.000 -0.120 0.000 1.218 176 F CB -0.333 38.546 39.000 -0.202 0.000 0.984 176 F HN 0.172 nan 8.300 nan 0.000 0.472 177 S N -0.145 115.505 115.700 -0.082 0.000 2.370 177 S HA -0.228 4.242 4.470 -0.000 0.000 0.226 177 S C 1.924 176.261 174.600 -0.439 0.000 1.033 177 S CA 1.911 59.911 58.200 -0.334 0.000 1.011 177 S CB -0.835 62.048 63.200 -0.529 0.000 0.852 177 S HN 0.515 nan 8.310 nan 0.000 0.457 178 T N 1.546 115.935 114.554 -0.276 0.000 2.674 178 T HA -0.068 4.282 4.350 -0.000 0.000 0.265 178 T C 2.087 176.680 174.700 -0.178 0.000 1.039 178 T CA 1.429 63.443 62.100 -0.143 0.000 1.150 178 T CB -1.006 67.905 68.868 0.071 0.000 0.864 178 T HN 0.546 nan 8.240 nan 0.000 0.427 179 G N -0.143 108.529 108.800 -0.214 0.000 2.433 179 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.216 179 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.216 179 G C 1.425 176.107 174.900 -0.364 0.000 1.186 179 G CA 0.806 45.750 45.100 -0.260 0.000 0.779 179 G HN 0.516 nan 8.290 nan 0.000 0.543 180 Y N 1.949 121.830 120.300 -0.699 0.000 2.181 180 Y HA -0.012 4.538 4.550 -0.000 0.000 0.288 180 Y C 2.796 178.414 175.900 -0.470 0.000 1.146 180 Y CA 1.630 59.291 58.100 -0.732 0.000 1.164 180 Y CB -0.460 37.216 38.460 -1.306 0.000 0.982 180 Y HN 0.135 nan 8.280 nan 0.000 0.515 181 G N -0.420 108.199 108.800 -0.301 0.000 2.402 181 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.216 181 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.216 181 G C 1.872 176.648 174.900 -0.206 0.000 1.162 181 G CA 0.889 45.840 45.100 -0.247 0.000 0.777 181 G HN 0.584 nan 8.290 nan 0.000 0.539 182 A N 1.104 123.819 122.820 -0.175 0.000 1.927 182 A HA 0.085 4.405 4.320 -0.000 0.000 0.220 182 A C 2.749 180.331 177.584 -0.003 0.000 1.185 182 A CA 2.714 54.723 52.037 -0.047 0.000 0.639 182 A CB -0.713 18.269 19.000 -0.030 0.000 0.820 182 A HN 0.813 nan 8.150 nan 0.000 0.451 183 A N -1.186 121.470 122.820 -0.273 0.000 1.861 183 A HA 0.183 4.503 4.320 -0.000 0.000 0.212 183 A C 2.163 179.606 177.584 -0.235 0.000 1.199 183 A CA 1.411 53.284 52.037 -0.274 0.000 0.613 183 A CB -0.714 17.957 19.000 -0.549 0.000 0.846 183 A HN 0.420 nan 8.150 nan 0.000 0.446 184 V N -0.082 119.620 119.914 -0.354 0.000 2.548 184 V HA -0.132 3.987 4.120 -0.000 0.000 0.249 184 V C 2.242 178.229 176.094 -0.177 0.000 1.055 184 V CA 2.189 64.304 62.300 -0.308 0.000 1.065 184 V CB -0.498 31.055 31.823 -0.451 0.000 0.681 184 V HN 0.494 nan 8.190 nan 0.000 0.462 185 K N -0.872 119.441 120.400 -0.144 0.000 2.273 185 K HA 0.074 4.394 4.320 -0.000 0.000 0.206 185 K C 2.233 178.815 176.600 -0.029 0.000 1.072 185 K CA 1.006 57.248 56.287 -0.075 0.000 0.953 185 K CB -0.108 32.351 32.500 -0.068 0.000 1.043 185 K HN 0.302 nan 8.250 nan 0.000 0.477 186 T N 0.440 114.989 114.554 -0.009 0.000 2.770 186 T HA -0.072 4.277 4.350 -0.000 0.000 0.263 186 T C 1.858 176.594 174.700 0.061 0.000 1.039 186 T CA 1.537 63.658 62.100 0.035 0.000 1.142 186 T CB -0.301 68.605 68.868 0.063 0.000 0.868 186 T HN 0.408 nan 8.240 nan 0.000 0.435 187 G N 0.494 109.348 108.800 0.090 0.000 2.492 187 G HA2 0.014 3.973 3.960 -0.000 0.000 0.214 187 G HA3 0.014 3.973 3.960 -0.000 0.000 0.214 187 G C 0.327 175.238 174.900 0.018 0.000 1.147 187 G CA 0.033 45.192 45.100 0.099 0.000 0.809 187 G HN 0.491 nan 8.290 nan 0.000 0.533 188 K N -0.528 119.838 120.400 -0.057 0.000 3.162 188 K HA -0.136 4.184 4.320 -0.000 0.000 0.268 188 K C -0.143 176.348 176.600 -0.180 0.000 1.062 188 K CA 0.014 56.254 56.287 -0.077 0.000 0.769 188 K CB -2.151 30.353 32.500 0.006 0.000 1.274 188 K HN 0.192 nan 8.250 nan 0.000 0.478 189 V N 1.846 121.506 119.914 -0.424 0.000 2.539 189 V HA -0.129 3.991 4.120 -0.000 0.000 0.300 189 V C 1.155 177.105 176.094 -0.240 0.000 1.019 189 V CA 0.803 62.671 62.300 -0.721 0.000 1.160 189 V CB 0.184 31.684 31.823 -0.538 0.000 0.901 189 V HN 0.180 nan 8.190 nan 0.000 0.481 190 K N 7.527 127.911 120.400 -0.026 0.000 2.154 190 K HA 0.374 4.694 4.320 -0.000 0.000 0.264 190 K C -2.309 174.316 176.600 0.040 0.000 1.008 190 K CA -1.550 54.768 56.287 0.053 0.000 0.937 190 K CB 0.745 33.318 32.500 0.122 0.000 1.002 190 K HN 0.438 nan 8.250 nan 0.000 0.469 191 P HA -0.042 nan 4.420 nan 0.000 0.271 191 P C 0.517 177.835 177.300 0.030 0.000 1.218 191 P CA 0.428 63.538 63.100 0.016 0.000 0.780 191 P CB 0.779 32.482 31.700 0.006 0.000 0.901 192 G N 1.423 110.242 108.800 0.032 0.000 2.205 192 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.261 192 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.261 192 G C 0.466 175.398 174.900 0.054 0.000 0.980 192 G CA 0.496 45.616 45.100 0.033 0.000 0.632 192 G HN 0.887 nan 8.290 nan 0.000 0.533 193 S N -0.693 115.062 115.700 0.092 0.000 2.640 193 S HA 0.711 5.181 4.470 -0.000 0.000 0.262 193 S C 0.100 174.789 174.600 0.149 0.000 1.232 193 S CA 0.633 58.918 58.200 0.142 0.000 0.988 193 S CB 1.645 65.017 63.200 0.288 0.000 1.034 193 S HN 0.631 nan 8.310 nan 0.000 0.569 194 T N 0.525 115.190 114.554 0.184 0.000 2.824 194 T HA 0.608 4.958 4.350 -0.000 0.000 0.282 194 T C -0.767 174.075 174.700 0.238 0.000 0.993 194 T CA -0.472 61.726 62.100 0.163 0.000 0.967 194 T CB 0.440 69.378 68.868 0.116 0.000 0.960 194 T HN 0.794 nan 8.240 nan 0.000 0.441 195 C N 2.654 122.084 119.300 0.217 0.000 2.614 195 C HA 0.867 5.326 4.460 -0.000 0.000 0.320 195 C C -0.303 174.814 174.990 0.211 0.000 1.200 195 C CA -0.775 58.420 59.018 0.294 0.000 1.700 195 C CB 1.352 29.287 27.740 0.325 0.000 2.275 195 C HN 0.679 nan 8.230 nan 0.000 0.492 196 V N 2.419 122.492 119.914 0.265 0.000 2.525 196 V HA 0.479 4.598 4.120 -0.000 0.000 0.299 196 V C -0.593 175.662 176.094 0.268 0.000 1.034 196 V CA -0.399 61.996 62.300 0.158 0.000 0.863 196 V CB 1.651 33.544 31.823 0.116 0.000 0.999 196 V HN 0.693 nan 8.190 nan 0.000 0.423 197 V N 5.202 125.185 119.914 0.114 0.000 2.328 197 V HA 0.447 4.567 4.120 -0.000 0.000 0.278 197 V C -0.504 175.622 176.094 0.053 0.000 1.021 197 V CA -0.345 62.064 62.300 0.181 0.000 0.838 197 V CB 1.072 32.941 31.823 0.077 0.000 0.999 197 V HN 0.696 nan 8.190 nan 0.000 0.447 198 F N 3.614 123.653 119.950 0.149 0.000 2.368 198 F HA 0.652 5.178 4.527 -0.000 0.000 0.362 198 F C 0.994 176.868 175.800 0.124 0.000 1.137 198 F CA 0.189 58.266 58.000 0.129 0.000 1.161 198 F CB 1.132 40.211 39.000 0.131 0.000 1.265 198 F HN 0.735 nan 8.300 nan 0.000 0.530 199 G N 4.141 113.064 108.800 0.206 0.000 3.393 199 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.676 199 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.676 199 G C -0.881 174.090 174.900 0.119 0.000 1.224 199 G CA -1.122 44.080 45.100 0.170 0.000 1.109 199 G HN 0.608 nan 8.290 nan 0.000 0.519 200 L N 2.741 124.034 121.223 0.115 0.000 3.141 200 L HA 0.475 4.815 4.340 -0.000 0.000 0.263 200 L C 1.508 178.427 176.870 0.083 0.000 1.312 200 L CA 0.035 54.933 54.840 0.096 0.000 1.012 200 L CB 0.256 42.393 42.059 0.130 0.000 1.408 200 L HN 0.710 nan 8.230 nan 0.000 0.559 201 G N -0.322 108.521 108.800 0.071 0.000 2.582 201 G HA2 0.340 4.300 3.960 -0.000 0.000 0.232 201 G HA3 0.340 4.300 3.960 -0.000 0.000 0.232 201 G C 1.034 175.960 174.900 0.045 0.000 1.458 201 G CA 0.308 45.442 45.100 0.057 0.000 1.062 201 G HN 0.244 nan 8.290 nan 0.000 0.566 202 G N -1.192 107.630 108.800 0.037 0.000 2.418 202 G HA2 -0.108 3.851 3.960 -0.000 0.000 0.217 202 G HA3 -0.108 3.851 3.960 -0.000 0.000 0.217 202 G C 1.640 176.558 174.900 0.029 0.000 1.158 202 G CA 1.513 46.634 45.100 0.035 0.000 0.771 202 G HN 0.395 nan 8.290 nan 0.000 0.545 203 V N 1.498 121.426 119.914 0.024 0.000 2.379 203 V HA 0.006 4.126 4.120 -0.000 0.000 0.245 203 V C 3.156 179.234 176.094 -0.026 0.000 1.044 203 V CA 1.767 64.066 62.300 -0.001 0.000 1.036 203 V CB -1.115 30.719 31.823 0.019 0.000 0.664 203 V HN 0.417 nan 8.190 nan 0.000 0.453 204 G N 0.280 109.085 108.800 0.008 0.000 2.491 204 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.218 204 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.218 204 G C 1.598 176.482 174.900 -0.026 0.000 1.180 204 G CA 1.173 46.276 45.100 0.006 0.000 0.774 204 G HN 0.456 nan 8.290 nan 0.000 0.562 205 L N 0.745 121.967 121.223 -0.001 0.000 2.131 205 L HA -0.097 4.242 4.340 -0.000 0.000 0.210 205 L C 3.188 180.044 176.870 -0.023 0.000 1.092 205 L CA 1.169 56.011 54.840 0.003 0.000 0.759 205 L CB -0.311 41.768 42.059 0.034 0.000 0.903 205 L HN 0.202 nan 8.230 nan 0.000 0.435 206 S N -0.558 115.110 115.700 -0.053 0.000 2.383 206 S HA -0.131 4.339 4.470 -0.000 0.000 0.227 206 S C 2.027 176.492 174.600 -0.226 0.000 1.026 206 S CA 1.080 59.194 58.200 -0.145 0.000 0.981 206 S CB -0.180 62.875 63.200 -0.243 0.000 0.818 206 S HN 0.180 nan 8.310 nan 0.000 0.472 207 V N 2.147 121.911 119.914 -0.250 0.000 2.490 207 V HA -0.160 3.960 4.120 -0.000 0.000 0.250 207 V C 2.017 177.907 176.094 -0.340 0.000 1.061 207 V CA 1.370 63.429 62.300 -0.400 0.000 1.064 207 V CB -0.705 30.816 31.823 -0.503 0.000 0.670 207 V HN 0.460 nan 8.190 nan 0.000 0.461 208 I N -0.697 119.759 120.570 -0.190 0.000 2.226 208 I HA -0.301 3.869 4.170 -0.000 0.000 0.245 208 I C 2.500 178.572 176.117 -0.076 0.000 1.100 208 I CA 1.824 63.055 61.300 -0.114 0.000 1.374 208 I CB -0.260 37.709 38.000 -0.051 0.000 1.057 208 I HN 0.284 nan 8.210 nan 0.000 0.413 209 M N 0.133 119.717 119.600 -0.027 0.000 2.159 209 M HA -0.122 4.358 4.480 -0.000 0.000 0.263 209 M C 2.334 178.673 176.300 0.066 0.000 1.063 209 M CA 1.922 57.272 55.300 0.084 0.000 1.110 209 M CB -0.818 31.889 32.600 0.177 0.000 1.374 209 M HN 0.357 nan 8.290 nan 0.000 0.411 210 G N -0.107 108.620 108.800 -0.121 0.000 2.453 210 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.215 210 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.215 210 G C 1.499 176.198 174.900 -0.334 0.000 1.201 210 G CA 1.086 45.906 45.100 -0.468 0.000 0.784 210 G HN 0.483 nan 8.290 nan 0.000 0.545 211 C N 0.397 119.532 119.300 -0.276 0.000 2.401 211 C HA -0.026 4.434 4.460 -0.000 0.000 0.276 211 C C 2.736 177.666 174.990 -0.100 0.000 1.233 211 C CA 1.260 60.169 59.018 -0.181 0.000 1.753 211 C CB -0.730 26.933 27.740 -0.129 0.000 2.029 211 C HN 0.589 nan 8.230 nan 0.000 0.478 212 K N 1.358 121.721 120.400 -0.061 0.000 2.097 212 K HA -0.155 4.165 4.320 -0.000 0.000 0.205 212 K C 2.201 178.805 176.600 0.007 0.000 1.050 212 K CA 1.849 58.132 56.287 -0.007 0.000 0.938 212 K CB -0.198 32.318 32.500 0.027 0.000 0.718 212 K HN 0.613 nan 8.250 nan 0.000 0.442 213 S N -0.106 115.594 115.700 -0.000 0.000 2.428 213 S HA -0.005 4.465 4.470 -0.000 0.000 0.230 213 S C 1.947 176.524 174.600 -0.038 0.000 1.014 213 S CA 0.677 58.894 58.200 0.029 0.000 0.957 213 S CB -0.017 63.237 63.200 0.090 0.000 0.784 213 S HN 0.348 nan 8.310 nan 0.000 0.499 214 A N 0.571 123.330 122.820 -0.102 0.000 2.235 214 A HA 0.538 4.858 4.320 -0.000 0.000 0.208 214 A C 1.779 179.332 177.584 -0.052 0.000 1.172 214 A CA 0.615 52.591 52.037 -0.101 0.000 0.786 214 A CB -1.285 17.617 19.000 -0.163 0.000 0.804 214 A HN 1.563 nan 8.150 nan 0.000 0.479 215 G N -1.799 106.985 108.800 -0.026 0.000 2.159 215 G HA2 0.049 4.009 3.960 -0.000 0.000 0.256 215 G HA3 0.049 4.009 3.960 -0.000 0.000 0.256 215 G C 0.511 175.414 174.900 0.005 0.000 0.977 215 G CA 0.316 45.413 45.100 -0.004 0.000 0.652 215 G HN 1.675 nan 8.290 nan 0.000 0.531 216 A N 0.473 123.294 122.820 0.001 0.000 2.565 216 A HA 0.568 4.888 4.320 -0.000 0.000 0.237 216 A C 1.723 179.326 177.584 0.031 0.000 1.053 216 A CA 1.369 53.425 52.037 0.030 0.000 0.755 216 A CB 0.235 19.259 19.000 0.039 0.000 0.980 216 A HN 1.695 nan 8.150 nan 0.000 0.506 217 S N 2.183 117.907 115.700 0.041 0.000 2.470 217 S HA 0.101 4.571 4.470 -0.000 0.000 0.225 217 S C 0.764 175.382 174.600 0.031 0.000 1.006 217 S CA 0.440 58.658 58.200 0.031 0.000 0.934 217 S CB 0.065 63.283 63.200 0.030 0.000 0.778 217 S HN 0.706 nan 8.310 nan 0.000 0.517 218 R N 0.210 120.735 120.500 0.042 0.000 2.538 218 R HA 0.627 4.967 4.340 -0.000 0.000 0.292 218 R C -1.685 174.642 176.300 0.045 0.000 1.008 218 R CA -0.370 55.751 56.100 0.035 0.000 0.896 218 R CB 1.845 32.166 30.300 0.036 0.000 1.187 218 R HN 0.241 nan 8.270 nan 0.000 0.440 219 I N 4.842 125.424 120.570 0.021 0.000 2.517 219 I HA 0.336 4.506 4.170 -0.000 0.000 0.280 219 I C -0.592 175.514 176.117 -0.019 0.000 1.061 219 I CA -0.527 60.785 61.300 0.020 0.000 1.091 219 I CB 1.643 39.645 38.000 0.003 0.000 1.205 219 I HN 0.427 nan 8.210 nan 0.000 0.459 220 I N 5.059 125.613 120.570 -0.026 0.000 2.315 220 I HA 0.427 4.597 4.170 -0.000 0.000 0.291 220 I C 0.971 177.007 176.117 -0.136 0.000 1.006 220 I CA -0.065 61.180 61.300 -0.092 0.000 1.265 220 I CB 1.309 39.255 38.000 -0.090 0.000 1.387 220 I HN 0.576 nan 8.210 nan 0.000 0.475 221 G N 7.126 115.809 108.800 -0.195 0.000 2.400 221 G HA2 0.740 4.700 3.960 -0.000 0.000 0.301 221 G HA3 0.740 4.700 3.960 -0.000 0.000 0.301 221 G C -0.589 174.136 174.900 -0.292 0.000 1.154 221 G CA -0.434 44.542 45.100 -0.206 0.000 0.852 221 G HN 0.516 nan 8.290 nan 0.000 0.511 222 I N 1.588 122.022 120.570 -0.226 0.000 2.478 222 I HA 0.390 4.560 4.170 -0.000 0.000 0.287 222 I C -1.398 174.745 176.117 0.043 0.000 1.042 222 I CA -0.652 60.534 61.300 -0.190 0.000 1.067 222 I CB 2.389 40.090 38.000 -0.499 0.000 1.233 222 I HN 0.320 nan 8.210 nan 0.000 0.431 223 D N 4.807 125.355 120.400 0.246 0.000 2.803 223 D HA 0.328 4.968 4.640 -0.000 0.000 0.218 223 D C 0.210 176.654 176.300 0.240 0.000 1.245 223 D CA -0.492 53.672 54.000 0.274 0.000 0.821 223 D CB 2.530 43.527 40.800 0.329 0.000 1.626 223 D HN 0.346 nan 8.370 nan 0.000 0.487 224 L N 1.386 122.694 121.223 0.142 0.000 2.217 224 L HA 0.011 4.350 4.340 -0.000 0.000 0.211 224 L C 1.141 177.999 176.870 -0.021 0.000 1.107 224 L CA 0.593 55.479 54.840 0.077 0.000 0.783 224 L CB -0.186 41.919 42.059 0.077 0.000 0.919 224 L HN 0.226 nan 8.230 nan 0.000 0.442 225 N N 1.058 119.736 118.700 -0.038 0.000 2.469 225 N HA 0.031 4.771 4.740 -0.000 0.000 0.239 225 N C 0.621 175.903 175.510 -0.380 0.000 1.053 225 N CA 0.174 53.146 53.050 -0.131 0.000 0.937 225 N CB 0.741 39.200 38.487 -0.047 0.000 1.163 225 N HN 0.074 nan 8.380 nan 0.000 0.509 226 K N 1.512 121.558 120.400 -0.591 0.000 2.442 226 K HA -0.072 4.248 4.320 -0.000 0.000 0.198 226 K C 0.016 176.205 176.600 -0.686 0.000 1.042 226 K CA 0.681 56.259 56.287 -1.181 0.000 0.958 226 K CB 0.375 32.422 32.500 -0.755 0.000 0.766 226 K HN 0.478 nan 8.250 nan 0.000 0.474 227 D N 0.806 121.010 120.400 -0.325 0.000 2.348 227 D HA -0.071 4.569 4.640 -0.000 0.000 0.216 227 D C 1.439 177.700 176.300 -0.065 0.000 0.970 227 D CA 0.783 54.697 54.000 -0.144 0.000 0.889 227 D CB 0.228 40.980 40.800 -0.080 0.000 0.912 227 D HN -0.004 nan 8.370 nan 0.000 0.524 228 K N -0.040 120.322 120.400 -0.064 0.000 2.365 228 K HA 0.034 4.353 4.320 -0.000 0.000 0.197 228 K C 1.639 178.392 176.600 0.256 0.000 1.042 228 K CA 0.072 56.414 56.287 0.092 0.000 0.987 228 K CB -0.196 32.380 32.500 0.126 0.000 0.779 228 K HN 0.159 nan 8.250 nan 0.000 0.484 229 F N 1.918 121.873 119.950 0.010 0.000 2.126 229 F HA -0.134 4.393 4.527 -0.000 0.000 0.299 229 F C 2.393 178.197 175.800 0.006 0.000 1.096 229 F CA 0.744 58.747 58.000 0.005 0.000 1.255 229 F CB -1.004 37.998 39.000 0.003 0.000 0.997 229 F HN 0.242 nan 8.300 nan 0.000 0.479 230 E N 0.273 120.595 120.200 0.203 0.000 2.058 230 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 230 E C 2.323 178.973 176.600 0.084 0.000 0.997 230 E CA 1.245 57.713 56.400 0.113 0.000 0.801 230 E CB 0.081 29.824 29.700 0.072 0.000 0.746 230 E HN -0.000 nan 8.360 nan 0.000 0.450 231 K N 0.236 120.686 120.400 0.082 0.000 2.026 231 K HA -0.096 4.224 4.320 -0.000 0.000 0.208 231 K C 2.058 178.695 176.600 0.062 0.000 1.048 231 K CA 1.161 57.486 56.287 0.062 0.000 0.929 231 K CB -0.611 31.923 32.500 0.057 0.000 0.713 231 K HN 0.220 nan 8.250 nan 0.000 0.439 232 A N 1.183 124.050 122.820 0.079 0.000 1.948 232 A HA -0.196 4.123 4.320 -0.000 0.000 0.220 232 A C 2.132 179.729 177.584 0.021 0.000 1.177 232 A CA 1.795 53.860 52.037 0.046 0.000 0.636 232 A CB -0.348 18.677 19.000 0.041 0.000 0.815 232 A HN 0.209 nan 8.150 nan 0.000 0.449 233 M N -0.941 118.676 119.600 0.029 0.000 2.236 233 M HA 0.030 4.510 4.480 -0.000 0.000 0.266 233 M C 2.495 178.810 176.300 0.024 0.000 1.070 233 M CA 1.373 56.682 55.300 0.015 0.000 1.137 233 M CB -1.482 31.131 32.600 0.022 0.000 1.378 233 M HN 0.463 nan 8.290 nan 0.000 0.426 234 A N 0.604 123.444 122.820 0.034 0.000 1.972 234 A HA -0.044 4.276 4.320 -0.000 0.000 0.219 234 A C 1.975 179.582 177.584 0.039 0.000 1.169 234 A CA 1.756 53.814 52.037 0.034 0.000 0.635 234 A CB -0.887 18.134 19.000 0.035 0.000 0.810 234 A HN 0.413 nan 8.150 nan 0.000 0.446 235 V N -4.125 115.813 119.914 0.041 0.000 3.633 235 V HA 0.566 4.686 4.120 -0.000 0.000 0.283 235 V C 1.161 177.281 176.094 0.042 0.000 1.305 235 V CA 0.872 63.202 62.300 0.051 0.000 1.153 235 V CB -0.648 31.208 31.823 0.056 0.000 0.950 235 V HN 1.294 nan 8.190 nan 0.000 0.432 236 G N -0.577 108.240 108.800 0.028 0.000 2.296 236 G HA2 0.008 3.967 3.960 -0.000 0.000 0.188 236 G HA3 0.008 3.967 3.960 -0.000 0.000 0.188 236 G C 0.469 175.370 174.900 0.001 0.000 1.000 236 G CA -0.039 45.072 45.100 0.019 0.000 0.672 236 G HN 1.531 nan 8.290 nan 0.000 0.483 237 A N 1.000 123.814 122.820 -0.010 0.000 2.511 237 A HA 0.558 4.877 4.320 -0.000 0.000 0.242 237 A C 1.725 179.290 177.584 -0.031 0.000 1.069 237 A CA 1.665 53.682 52.037 -0.032 0.000 0.763 237 A CB 0.229 19.193 19.000 -0.060 0.000 1.001 237 A HN 1.356 nan 8.150 nan 0.000 0.498 238 T N -0.541 113.993 114.554 -0.033 0.000 3.014 238 T HA 0.175 4.525 4.350 -0.000 0.000 0.263 238 T C 0.415 175.087 174.700 -0.046 0.000 1.078 238 T CA 1.043 63.127 62.100 -0.027 0.000 1.135 238 T CB -0.414 68.446 68.868 -0.013 0.000 0.895 238 T HN 0.954 nan 8.240 nan 0.000 0.480 239 E N -1.277 118.874 120.200 -0.082 0.000 2.409 239 E HA 0.532 4.882 4.350 -0.000 0.000 0.280 239 E C -1.973 174.491 176.600 -0.227 0.000 1.079 239 E CA -1.265 55.061 56.400 -0.124 0.000 0.840 239 E CB 0.875 30.520 29.700 -0.092 0.000 1.309 239 E HN 0.128 nan 8.360 nan 0.000 0.447 240 C N 1.073 120.153 119.300 -0.367 0.000 2.802 240 C HA 0.884 5.344 4.460 -0.000 0.000 0.307 240 C C -0.538 174.044 174.990 -0.680 0.000 1.222 240 C CA -0.374 58.213 59.018 -0.719 0.000 1.580 240 C CB 0.653 27.540 27.740 -1.422 0.000 2.119 240 C HN 0.767 nan 8.230 nan 0.000 0.479 241 I N -0.567 119.663 120.570 -0.568 0.000 3.195 241 I HA 0.841 5.011 4.170 -0.000 0.000 0.313 241 I C -0.707 175.468 176.117 0.096 0.000 1.237 241 I CA -0.244 60.968 61.300 -0.147 0.000 0.963 241 I CB 1.953 39.905 38.000 -0.081 0.000 1.278 241 I HN 0.516 nan 8.210 nan 0.000 0.460 242 S N 1.301 117.128 115.700 0.212 0.000 2.536 242 S HA 0.667 5.137 4.470 -0.000 0.000 0.298 242 S C -2.222 172.444 174.600 0.111 0.000 1.083 242 S CA -1.552 56.775 58.200 0.213 0.000 0.995 242 S CB 1.805 65.133 63.200 0.213 0.000 1.058 242 S HN 0.586 nan 8.310 nan 0.000 0.488 243 P HA -0.003 nan 4.420 nan 0.000 0.217 243 P C 0.831 178.174 177.300 0.072 0.000 1.150 243 P CA 0.868 64.021 63.100 0.089 0.000 0.832 243 P CB 0.158 31.927 31.700 0.113 0.000 0.787 244 K N -0.322 120.120 120.400 0.070 0.000 2.519 244 K HA -0.095 4.225 4.320 -0.000 0.000 0.196 244 K C 0.932 177.561 176.600 0.048 0.000 1.041 244 K CA 0.922 57.240 56.287 0.052 0.000 0.954 244 K CB -0.846 31.680 32.500 0.044 0.000 0.774 244 K HN 0.232 nan 8.250 nan 0.000 0.480 245 D N 0.020 120.455 120.400 0.058 0.000 2.277 245 D HA -0.033 4.607 4.640 -0.000 0.000 0.208 245 D C 0.665 176.988 176.300 0.038 0.000 0.962 245 D CA 0.605 54.636 54.000 0.051 0.000 0.865 245 D CB 0.331 41.169 40.800 0.064 0.000 0.939 245 D HN 0.008 nan 8.370 nan 0.000 0.510 246 S N -1.840 113.882 115.700 0.037 0.000 2.618 246 S HA 0.349 4.819 4.470 -0.000 0.000 0.277 246 S C 0.841 175.458 174.600 0.028 0.000 1.138 246 S CA -0.386 57.831 58.200 0.029 0.000 0.844 246 S CB 1.566 64.782 63.200 0.026 0.000 1.127 246 S HN 0.051 nan 8.310 nan 0.000 0.474 247 T N 0.092 114.659 114.554 0.022 0.000 3.051 247 T HA 0.198 4.547 4.350 -0.000 0.000 0.255 247 T C 0.704 175.416 174.700 0.020 0.000 1.085 247 T CA 0.138 62.251 62.100 0.021 0.000 1.109 247 T CB -0.496 68.381 68.868 0.015 0.000 0.921 247 T HN 0.740 nan 8.240 nan 0.000 0.488 248 K N 1.902 122.313 120.400 0.019 0.000 2.219 248 K HA 0.398 4.718 4.320 -0.000 0.000 0.258 248 K C -2.921 173.693 176.600 0.024 0.000 1.008 248 K CA -1.776 54.521 56.287 0.016 0.000 0.928 248 K CB -0.546 31.962 32.500 0.012 0.000 0.983 248 K HN -0.065 nan 8.250 nan 0.000 0.484 249 P HA -0.081 nan 4.420 nan 0.000 0.265 249 P C 0.459 177.786 177.300 0.044 0.000 1.187 249 P CA -0.188 62.930 63.100 0.030 0.000 0.766 249 P CB 0.335 32.044 31.700 0.016 0.000 0.820 250 I N 3.468 124.082 120.570 0.074 0.000 2.264 250 I HA -0.291 3.879 4.170 -0.000 0.000 0.248 250 I C 1.865 178.039 176.117 0.096 0.000 1.111 250 I CA 2.100 63.461 61.300 0.102 0.000 1.382 250 I CB -0.725 37.390 38.000 0.192 0.000 1.060 250 I HN 0.366 nan 8.210 nan 0.000 0.418 251 S N -0.403 115.347 115.700 0.083 0.000 2.383 251 S HA -0.222 4.248 4.470 -0.000 0.000 0.229 251 S C 1.902 176.513 174.600 0.017 0.000 1.030 251 S CA 1.426 59.656 58.200 0.050 0.000 1.002 251 S CB -0.806 62.398 63.200 0.008 0.000 0.829 251 S HN 0.638 nan 8.310 nan 0.000 0.467 252 E N 0.859 121.065 120.200 0.011 0.000 2.046 252 E HA -0.050 4.300 4.350 -0.000 0.000 0.190 252 E C 2.221 178.824 176.600 0.005 0.000 0.982 252 E CA 1.177 57.576 56.400 -0.001 0.000 0.800 252 E CB -0.347 29.352 29.700 -0.001 0.000 0.756 252 E HN 0.398 nan 8.360 nan 0.000 0.449 253 V N 1.777 121.700 119.914 0.015 0.000 2.287 253 V HA -0.286 3.833 4.120 -0.000 0.000 0.248 253 V C 2.390 178.489 176.094 0.009 0.000 1.053 253 V CA 1.591 63.898 62.300 0.012 0.000 1.027 253 V CB -0.534 31.299 31.823 0.017 0.000 0.646 253 V HN 0.253 nan 8.190 nan 0.000 0.447 254 L N -0.081 121.152 121.223 0.017 0.000 2.017 254 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 254 L C 2.774 179.651 176.870 0.013 0.000 1.073 254 L CA 1.898 56.748 54.840 0.016 0.000 0.745 254 L CB -0.744 41.340 42.059 0.041 0.000 0.894 254 L HN 0.403 nan 8.230 nan 0.000 0.432 255 S N -0.196 115.506 115.700 0.004 0.000 2.365 255 S HA -0.245 4.225 4.470 -0.000 0.000 0.225 255 S C 1.853 176.453 174.600 -0.001 0.000 1.039 255 S CA 1.817 60.011 58.200 -0.009 0.000 1.033 255 S CB -0.163 63.014 63.200 -0.037 0.000 0.887 255 S HN 0.449 nan 8.310 nan 0.000 0.447 256 E N 0.331 120.531 120.200 -0.001 0.000 2.051 256 E HA -0.118 4.231 4.350 -0.000 0.000 0.192 256 E C 2.221 178.825 176.600 0.007 0.000 0.991 256 E CA 1.420 57.821 56.400 0.002 0.000 0.799 256 E CB -0.262 29.438 29.700 0.001 0.000 0.748 256 E HN 0.569 nan 8.360 nan 0.000 0.449 257 M N 0.475 120.078 119.600 0.006 0.000 2.346 257 M HA -0.125 4.354 4.480 -0.000 0.000 0.263 257 M C 2.121 178.428 176.300 0.012 0.000 1.064 257 M CA 1.666 56.969 55.300 0.005 0.000 1.083 257 M CB -0.195 32.403 32.600 -0.003 0.000 1.399 257 M HN 0.205 nan 8.290 nan 0.000 0.435 258 T N -4.854 109.712 114.554 0.020 0.000 2.985 258 T HA 0.391 4.741 4.350 -0.000 0.000 0.254 258 T C 1.188 175.913 174.700 0.042 0.000 1.021 258 T CA 0.407 62.528 62.100 0.034 0.000 0.957 258 T CB 0.616 69.513 68.868 0.047 0.000 1.047 258 T HN 0.504 nan 8.240 nan 0.000 0.511 259 G N 2.399 111.219 108.800 0.033 0.000 2.204 259 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.244 259 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.244 259 G C 0.106 175.038 174.900 0.053 0.000 1.062 259 G CA 0.118 45.240 45.100 0.037 0.000 0.798 259 G HN 1.036 nan 8.290 nan 0.000 0.496 260 N N -1.061 117.661 118.700 0.036 0.000 2.671 260 N HA -0.195 4.545 4.740 -0.000 0.000 0.261 260 N C 0.113 175.709 175.510 0.144 0.000 1.053 260 N CA 1.515 54.581 53.050 0.027 0.000 0.732 260 N CB -1.120 37.352 38.487 -0.024 0.000 0.887 260 N HN 0.858 nan 8.380 nan 0.000 0.546 261 N N -0.134 118.649 118.700 0.138 0.000 2.475 261 N HA 0.165 4.904 4.740 -0.000 0.000 0.272 261 N C -1.371 174.238 175.510 0.165 0.000 1.482 261 N CA -0.169 53.009 53.050 0.213 0.000 0.863 261 N CB 0.678 39.270 38.487 0.175 0.000 1.400 261 N HN 0.096 nan 8.380 nan 0.000 0.489 262 V N 1.272 121.252 119.914 0.109 0.000 2.377 262 V HA 0.218 4.338 4.120 -0.000 0.000 0.254 262 V C 1.774 177.903 176.094 0.058 0.000 1.060 262 V CA 0.495 62.846 62.300 0.084 0.000 1.068 262 V CB 0.284 32.142 31.823 0.058 0.000 1.113 262 V HN 0.461 nan 8.190 nan 0.000 0.484 263 G N 4.408 113.244 108.800 0.061 0.000 2.421 263 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.216 263 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.216 263 G C 0.162 174.751 174.900 -0.518 0.000 1.171 263 G CA 0.763 45.765 45.100 -0.164 0.000 0.775 263 G HN 0.574 nan 8.290 nan 0.000 0.543 264 Y N -0.555 119.770 120.300 0.041 0.000 2.504 264 Y HA 0.535 5.085 4.550 -0.000 0.000 0.344 264 Y C -0.043 175.792 175.900 -0.108 0.000 1.023 264 Y CA -1.096 56.949 58.100 -0.092 0.000 1.020 264 Y CB 1.924 40.318 38.460 -0.110 0.000 1.282 264 Y HN 0.101 nan 8.280 nan 0.000 0.454 265 T N -1.077 113.403 114.554 -0.123 0.000 2.907 265 T HA 0.841 5.191 4.350 -0.000 0.000 0.292 265 T C -1.298 173.248 174.700 -0.257 0.000 1.043 265 T CA -0.855 61.258 62.100 0.022 0.000 1.003 265 T CB 1.478 70.446 68.868 0.167 0.000 1.084 265 T HN 0.312 nan 8.240 nan 0.000 0.483 266 F N 0.555 120.671 119.950 0.277 0.000 2.536 266 F HA 0.428 4.955 4.527 -0.000 0.000 0.322 266 F C 0.243 176.188 175.800 0.242 0.000 1.144 266 F CA -0.958 57.165 58.000 0.204 0.000 0.924 266 F CB 2.119 41.202 39.000 0.138 0.000 1.181 266 F HN 0.545 nan 8.300 nan 0.000 0.438 267 E N 3.423 123.795 120.200 0.288 0.000 2.052 267 E HA 0.288 4.638 4.350 -0.000 0.000 0.283 267 E C -0.672 176.060 176.600 0.219 0.000 1.071 267 E CA -0.038 56.488 56.400 0.209 0.000 0.851 267 E CB 1.280 31.039 29.700 0.098 0.000 1.066 267 E HN 0.499 nan 8.360 nan 0.000 0.396 268 V N 6.844 126.899 119.914 0.236 0.000 2.802 268 V HA 0.223 4.342 4.120 -0.000 0.000 0.350 268 V C 0.785 176.957 176.094 0.130 0.000 1.233 268 V CA -0.008 62.390 62.300 0.164 0.000 1.337 268 V CB -0.526 31.383 31.823 0.142 0.000 1.497 268 V HN 0.593 nan 8.190 nan 0.000 0.616 269 I N 0.282 120.917 120.570 0.107 0.000 3.814 269 I HA 0.567 4.737 4.170 -0.000 0.000 0.264 269 I C 1.552 177.632 176.117 -0.062 0.000 1.145 269 I CA 0.688 62.010 61.300 0.036 0.000 1.375 269 I CB 0.594 38.631 38.000 0.061 0.000 1.638 269 I HN 0.411 nan 8.210 nan 0.000 0.432 270 G N 1.714 110.473 108.800 -0.069 0.000 2.245 270 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.130 270 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.130 270 G C -0.500 174.290 174.900 -0.183 0.000 1.040 270 G CA -0.702 44.342 45.100 -0.093 0.000 0.713 270 G HN 0.313 nan 8.290 nan 0.000 0.488 271 H N -0.110 118.999 119.070 0.065 0.000 2.667 271 H HA 0.417 4.973 4.556 -0.000 0.000 0.353 271 H C 1.582 176.936 175.328 0.043 0.000 1.072 271 H CA -0.645 55.432 56.048 0.049 0.000 1.214 271 H CB 1.624 31.422 29.762 0.060 0.000 1.600 271 H HN 0.051 nan 8.280 nan 0.000 0.527 272 L N 1.149 122.474 121.223 0.169 0.000 2.042 272 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 272 L C 1.712 178.647 176.870 0.108 0.000 1.076 272 L CA 1.457 56.368 54.840 0.118 0.000 0.749 272 L CB -0.194 41.923 42.059 0.096 0.000 0.893 272 L HN 0.520 nan 8.230 nan 0.000 0.432 273 E N 0.270 120.527 120.200 0.095 0.000 2.058 273 E HA -0.191 4.158 4.350 -0.000 0.000 0.194 273 E C 2.166 178.788 176.600 0.037 0.000 0.997 273 E CA 2.051 58.484 56.400 0.055 0.000 0.801 273 E CB -0.619 29.095 29.700 0.022 0.000 0.746 273 E HN 0.564 nan 8.360 nan 0.000 0.450 274 T N -1.161 113.437 114.554 0.074 0.000 2.951 274 T HA -0.041 4.309 4.350 -0.000 0.000 0.268 274 T C 1.900 176.517 174.700 -0.138 0.000 1.073 274 T CA 0.841 62.933 62.100 -0.013 0.000 1.134 274 T CB -0.152 68.793 68.868 0.129 0.000 0.884 274 T HN 0.002 nan 8.240 nan 0.000 0.479 275 M N 0.580 120.181 119.600 0.002 0.000 2.117 275 M HA 0.104 4.584 4.480 -0.000 0.000 0.262 275 M C 2.171 178.474 176.300 0.006 0.000 1.065 275 M CA 1.657 56.995 55.300 0.064 0.000 1.114 275 M CB -0.459 32.250 32.600 0.182 0.000 1.361 275 M HN 0.232 nan 8.290 nan 0.000 0.408 276 I N -0.238 120.319 120.570 -0.021 0.000 2.315 276 I HA -0.272 3.898 4.170 -0.000 0.000 0.248 276 I C 1.669 177.664 176.117 -0.203 0.000 1.117 276 I CA 0.921 62.148 61.300 -0.121 0.000 1.404 276 I CB -0.610 37.385 38.000 -0.008 0.000 1.071 276 I HN 0.232 nan 8.210 nan 0.000 0.419 277 D N 1.326 121.604 120.400 -0.202 0.000 2.117 277 D HA -0.140 4.500 4.640 -0.000 0.000 0.197 277 D C 2.274 178.314 176.300 -0.433 0.000 0.987 277 D CA 1.557 55.416 54.000 -0.236 0.000 0.829 277 D CB -0.186 40.512 40.800 -0.171 0.000 0.961 277 D HN 0.338 nan 8.370 nan 0.000 0.460 278 A N 0.770 123.162 122.820 -0.714 0.000 1.873 278 A HA -0.123 4.197 4.320 -0.000 0.000 0.215 278 A C 2.125 179.500 177.584 -0.347 0.000 1.186 278 A CA 1.045 52.655 52.037 -0.713 0.000 0.616 278 A CB -0.805 17.838 19.000 -0.595 0.000 0.823 278 A HN 0.235 nan 8.150 nan 0.000 0.442 279 L N 0.124 121.097 121.223 -0.417 0.000 1.956 279 L HA -0.157 4.183 4.340 -0.000 0.000 0.216 279 L C 2.657 179.301 176.870 -0.376 0.000 1.073 279 L CA 2.681 57.166 54.840 -0.591 0.000 0.762 279 L CB -1.059 40.330 42.059 -1.116 0.000 0.889 279 L HN 0.349 nan 8.230 nan 0.000 0.433 280 A N -1.540 121.101 122.820 -0.298 0.000 2.024 280 A HA -0.191 4.129 4.320 -0.000 0.000 0.220 280 A C 2.282 179.794 177.584 -0.119 0.000 1.164 280 A CA 1.974 53.903 52.037 -0.181 0.000 0.643 280 A CB -0.925 17.998 19.000 -0.127 0.000 0.806 280 A HN 0.605 nan 8.150 nan 0.000 0.451 281 S N -0.989 114.662 115.700 -0.080 0.000 2.515 281 S HA -0.017 4.452 4.470 -0.000 0.000 0.231 281 S C 0.997 175.595 174.600 -0.003 0.000 0.987 281 S CA 0.533 58.745 58.200 0.021 0.000 0.936 281 S CB -1.029 62.297 63.200 0.211 0.000 0.766 281 S HN 0.840 nan 8.310 nan 0.000 0.528 282 C N 1.881 121.141 119.300 -0.067 0.000 2.405 282 C HA 0.494 4.954 4.460 -0.000 0.000 0.365 282 C C 0.580 175.505 174.990 -0.108 0.000 1.233 282 C CA -1.520 57.456 59.018 -0.070 0.000 2.230 282 C CB -0.337 27.343 27.740 -0.101 0.000 2.443 282 C HN 0.510 nan 8.230 nan 0.000 0.556 283 H N 4.148 123.069 119.070 -0.249 0.000 3.216 283 H HA -0.067 4.488 4.556 -0.000 0.000 0.283 283 H C 1.415 176.521 175.328 -0.369 0.000 0.921 283 H CA 1.289 57.099 56.048 -0.397 0.000 1.419 283 H CB 0.528 29.812 29.762 -0.795 0.000 1.460 283 H HN 0.970 nan 8.280 nan 0.000 0.553 284 M N 2.943 122.326 119.600 -0.361 0.000 2.192 284 M HA -0.268 4.212 4.480 -0.000 0.000 0.256 284 M C 1.465 177.725 176.300 -0.066 0.000 1.076 284 M CA 2.402 57.580 55.300 -0.202 0.000 1.075 284 M CB -0.257 32.203 32.600 -0.233 0.000 1.368 284 M HN 0.554 nan 8.290 nan 0.000 0.406 285 N N -0.131 118.627 118.700 0.095 0.000 2.511 285 N HA -0.045 4.695 4.740 -0.000 0.000 0.190 285 N C 0.981 176.506 175.510 0.026 0.000 1.037 285 N CA 0.745 53.830 53.050 0.059 0.000 0.895 285 N CB 0.265 38.826 38.487 0.122 0.000 1.149 285 N HN 0.659 nan 8.380 nan 0.000 0.437 286 Y N 0.016 120.283 120.300 -0.054 0.000 2.658 286 Y HA 0.614 5.164 4.550 -0.000 0.000 0.276 286 Y C 0.349 176.120 175.900 -0.214 0.000 1.167 286 Y CA -1.275 56.708 58.100 -0.196 0.000 1.230 286 Y CB -0.406 37.862 38.460 -0.319 0.000 1.144 286 Y HN -0.166 nan 8.280 nan 0.000 0.529 287 G N 0.209 108.955 108.800 -0.091 0.000 2.412 287 G HA2 0.534 4.494 3.960 -0.000 0.000 0.318 287 G HA3 0.534 4.494 3.960 -0.000 0.000 0.318 287 G C -0.922 173.899 174.900 -0.133 0.000 1.146 287 G CA -0.625 44.396 45.100 -0.131 0.000 0.882 287 G HN 0.189 nan 8.290 nan 0.000 0.501 288 T N -0.120 114.319 114.554 -0.191 0.000 2.861 288 T HA 0.579 4.929 4.350 -0.000 0.000 0.287 288 T C -0.481 174.162 174.700 -0.096 0.000 1.003 288 T CA -0.405 61.642 62.100 -0.088 0.000 0.977 288 T CB 1.681 70.553 68.868 0.007 0.000 0.996 288 T HN 0.529 nan 8.240 nan 0.000 0.448 289 S N 2.197 117.873 115.700 -0.040 0.000 2.605 289 S HA 0.604 5.074 4.470 -0.000 0.000 0.308 289 S C -0.764 173.886 174.600 0.083 0.000 1.113 289 S CA -0.572 57.600 58.200 -0.048 0.000 1.049 289 S CB 0.558 63.710 63.200 -0.081 0.000 1.001 289 S HN 0.480 nan 8.310 nan 0.000 0.480 290 V N 5.544 125.411 119.914 -0.079 0.000 2.370 290 V HA 0.408 4.527 4.120 -0.000 0.000 0.279 290 V C -0.043 176.122 176.094 0.117 0.000 1.029 290 V CA -0.704 61.618 62.300 0.036 0.000 0.870 290 V CB 1.600 33.469 31.823 0.077 0.000 0.984 290 V HN 0.709 nan 8.190 nan 0.000 0.451 291 V N 6.611 126.568 119.914 0.072 0.000 2.356 291 V HA 0.114 4.233 4.120 -0.000 0.000 0.258 291 V C 0.884 177.021 176.094 0.070 0.000 1.065 291 V CA 0.190 62.525 62.300 0.058 0.000 0.935 291 V CB 1.095 32.875 31.823 -0.071 0.000 1.061 291 V HN 0.785 nan 8.190 nan 0.000 0.484 292 V N 4.078 124.066 119.914 0.124 0.000 2.685 292 V HA 0.174 4.294 4.120 -0.000 0.000 0.244 292 V C 1.680 177.827 176.094 0.090 0.000 1.054 292 V CA 0.993 63.362 62.300 0.115 0.000 1.076 292 V CB -0.574 31.334 31.823 0.141 0.000 0.725 292 V HN 0.829 nan 8.190 nan 0.000 0.467 293 G N 0.657 109.512 108.800 0.091 0.000 2.491 293 G HA2 0.325 4.284 3.960 -0.000 0.000 0.238 293 G HA3 0.325 4.284 3.960 -0.000 0.000 0.238 293 G C -0.431 174.509 174.900 0.067 0.000 1.277 293 G CA -0.037 45.111 45.100 0.079 0.000 0.851 293 G HN 0.137 nan 8.290 nan 0.000 0.573 294 V N 5.394 125.366 119.914 0.097 0.000 2.368 294 V HA 0.209 4.329 4.120 -0.000 0.000 0.266 294 V C -1.422 174.698 176.094 0.045 0.000 1.045 294 V CA -1.319 61.033 62.300 0.087 0.000 0.899 294 V CB 1.136 33.047 31.823 0.146 0.000 1.006 294 V HN 0.684 nan 8.190 nan 0.000 0.470 295 P HA 0.173 nan 4.420 nan 0.000 0.268 295 P C -2.504 174.781 177.300 -0.025 0.000 1.205 295 P CA -1.049 62.048 63.100 -0.005 0.000 0.771 295 P CB 0.022 31.715 31.700 -0.011 0.000 0.858 296 P HA 0.038 nan 4.420 nan 0.000 0.271 296 P C -0.096 177.191 177.300 -0.021 0.000 1.216 296 P CA 0.019 63.080 63.100 -0.065 0.000 0.776 296 P CB 0.383 32.052 31.700 -0.052 0.000 0.881 297 S N 1.783 117.476 115.700 -0.013 0.000 2.573 297 S HA 0.176 4.646 4.470 -0.000 0.000 0.297 297 S C 1.105 175.710 174.600 0.009 0.000 1.280 297 S CA 0.871 59.075 58.200 0.007 0.000 1.061 297 S CB -0.654 62.559 63.200 0.021 0.000 0.812 297 S HN 0.749 nan 8.310 nan 0.000 0.500 298 A N 2.198 125.024 122.820 0.011 0.000 2.783 298 A HA -0.169 4.151 4.320 -0.000 0.000 0.292 298 A C 0.085 177.677 177.584 0.014 0.000 1.495 298 A CA 0.967 53.011 52.037 0.012 0.000 0.787 298 A CB -1.322 17.687 19.000 0.015 0.000 1.017 298 A HN 0.491 nan 8.150 nan 0.000 0.516 299 K N 0.134 120.542 120.400 0.014 0.000 2.358 299 K HA 0.601 4.921 4.320 -0.000 0.000 0.260 299 K C 0.161 176.776 176.600 0.025 0.000 0.956 299 K CA -0.559 55.741 56.287 0.021 0.000 0.834 299 K CB 1.116 33.630 32.500 0.024 0.000 1.102 299 K HN 0.460 nan 8.250 nan 0.000 0.431 300 M N 2.350 121.969 119.600 0.032 0.000 2.255 300 M HA 0.303 4.783 4.480 -0.000 0.000 0.336 300 M C 0.022 176.359 176.300 0.062 0.000 1.135 300 M CA -0.999 54.325 55.300 0.042 0.000 1.145 300 M CB 0.241 32.866 32.600 0.042 0.000 1.473 300 M HN 0.415 nan 8.290 nan 0.000 0.462 301 L N 1.773 123.047 121.223 0.086 0.000 2.313 301 L HA 0.507 4.847 4.340 -0.000 0.000 0.283 301 L C -0.703 176.290 176.870 0.205 0.000 1.013 301 L CA 0.237 55.157 54.840 0.134 0.000 0.816 301 L CB 1.659 43.796 42.059 0.130 0.000 1.236 301 L HN 0.704 nan 8.230 nan 0.000 0.419 302 T N 5.682 120.354 114.554 0.198 0.000 2.779 302 T HA 0.612 4.962 4.350 -0.000 0.000 0.280 302 T C -1.104 173.751 174.700 0.259 0.000 0.987 302 T CA -0.147 62.068 62.100 0.191 0.000 0.966 302 T CB 0.675 69.599 68.868 0.093 0.000 0.933 302 T HN 0.565 nan 8.240 nan 0.000 0.442 303 Y N 0.177 120.513 120.300 0.060 0.000 2.655 303 Y HA 0.695 5.245 4.550 -0.000 0.000 0.336 303 Y C -1.125 174.778 175.900 0.005 0.000 1.154 303 Y CA -1.634 56.481 58.100 0.025 0.000 1.055 303 Y CB 1.042 39.520 38.460 0.029 0.000 1.295 303 Y HN 0.438 nan 8.280 nan 0.000 0.465 304 D N 2.627 122.896 120.400 -0.218 0.000 2.336 304 D HA 0.342 4.982 4.640 -0.000 0.000 0.249 304 D C -1.952 174.062 176.300 -0.476 0.000 1.213 304 D CA -2.280 51.535 54.000 -0.308 0.000 0.870 304 D CB 1.532 42.258 40.800 -0.122 0.000 1.076 304 D HN 0.319 nan 8.370 nan 0.000 0.483 305 P HA -0.222 nan 4.420 nan 0.000 0.216 305 P C 1.367 178.630 177.300 -0.062 0.000 1.154 305 P CA 1.016 63.892 63.100 -0.373 0.000 0.865 305 P CB 0.054 31.611 31.700 -0.239 0.000 0.789 306 M N -1.453 118.105 119.600 -0.070 0.000 2.260 306 M HA -0.152 4.328 4.480 -0.000 0.000 0.261 306 M C 1.770 178.108 176.300 0.063 0.000 1.066 306 M CA 1.615 56.923 55.300 0.014 0.000 1.082 306 M CB -1.226 31.353 32.600 -0.035 0.000 1.388 306 M HN -0.125 nan 8.290 nan 0.000 0.419 307 L N -1.490 119.751 121.223 0.029 0.000 2.079 307 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 307 L C 2.241 179.128 176.870 0.027 0.000 1.081 307 L CA 0.842 55.687 54.840 0.008 0.000 0.752 307 L CB -0.762 41.292 42.059 -0.007 0.000 0.896 307 L HN 0.334 nan 8.230 nan 0.000 0.433 308 L N -0.680 120.622 121.223 0.131 0.000 1.993 308 L HA -0.186 4.154 4.340 -0.000 0.000 0.206 308 L C 2.365 179.310 176.870 0.124 0.000 1.074 308 L CA 1.507 56.431 54.840 0.140 0.000 0.746 308 L CB -0.712 41.518 42.059 0.284 0.000 0.896 308 L HN 0.075 nan 8.230 nan 0.000 0.435 309 F N 0.666 120.637 119.950 0.035 0.000 2.135 309 F HA -0.396 4.131 4.527 -0.000 0.000 0.300 309 F C 2.415 178.219 175.800 0.007 0.000 1.074 309 F CA 2.400 60.412 58.000 0.019 0.000 1.262 309 F CB -0.684 38.318 39.000 0.004 0.000 1.013 309 F HN 0.359 nan 8.300 nan 0.000 0.489 310 T N -2.421 112.153 114.554 0.033 0.000 3.052 310 T HA 0.147 4.497 4.350 -0.000 0.000 0.270 310 T C 1.626 176.242 174.700 -0.141 0.000 1.147 310 T CA 0.891 62.953 62.100 -0.064 0.000 1.089 310 T CB -0.594 68.278 68.868 0.007 0.000 0.875 310 T HN 0.794 nan 8.240 nan 0.000 0.541 311 G N 0.695 109.408 108.800 -0.145 0.000 2.227 311 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.168 311 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.168 311 G C 0.140 175.009 174.900 -0.051 0.000 1.006 311 G CA -0.564 44.472 45.100 -0.106 0.000 0.684 311 G HN 0.574 nan 8.290 nan 0.000 0.489 312 R N 0.847 121.318 120.500 -0.049 0.000 2.679 312 R HA 0.435 4.775 4.340 -0.000 0.000 0.268 312 R C -0.275 176.022 176.300 -0.006 0.000 1.044 312 R CA 0.857 56.925 56.100 -0.052 0.000 1.105 312 R CB 0.342 30.579 30.300 -0.105 0.000 0.989 312 R HN 0.138 nan 8.270 nan 0.000 0.447 313 T N 2.845 117.404 114.554 0.008 0.000 2.770 313 T HA 0.192 4.542 4.350 -0.000 0.000 0.283 313 T C -1.231 173.558 174.700 0.149 0.000 0.988 313 T CA -0.429 61.712 62.100 0.070 0.000 0.957 313 T CB 0.617 69.514 68.868 0.049 0.000 0.930 313 T HN 0.390 nan 8.240 nan 0.000 0.443 314 W N 5.886 127.154 121.300 -0.054 0.000 2.471 314 W HA 0.571 5.231 4.660 -0.000 0.000 0.318 314 W C -0.641 175.846 176.519 -0.054 0.000 1.034 314 W CA -1.715 55.584 57.345 -0.077 0.000 1.224 314 W CB 0.847 30.240 29.460 -0.110 0.000 1.335 314 W HN 0.597 nan 8.180 nan 0.000 0.452 315 K N 3.880 124.316 120.400 0.061 0.000 2.502 315 K HA 0.806 5.126 4.320 -0.000 0.000 0.257 315 K C 0.061 176.607 176.600 -0.090 0.000 0.938 315 K CA -0.941 55.320 56.287 -0.044 0.000 0.819 315 K CB 1.652 34.163 32.500 0.019 0.000 1.333 315 K HN 0.493 nan 8.250 nan 0.000 0.434 316 G N 0.259 108.992 108.800 -0.111 0.000 2.621 316 G HA2 0.422 4.381 3.960 -0.000 0.000 0.271 316 G HA3 0.422 4.381 3.960 -0.000 0.000 0.271 316 G C -1.062 173.832 174.900 -0.009 0.000 1.236 316 G CA -0.593 44.456 45.100 -0.085 0.000 0.958 316 G HN 0.672 nan 8.290 nan 0.000 0.512 317 C N -0.074 119.237 119.300 0.018 0.000 2.817 317 C HA 0.526 4.985 4.460 -0.000 0.000 0.385 317 C C -0.872 174.169 174.990 0.086 0.000 1.050 317 C CA -0.598 58.454 59.018 0.057 0.000 1.245 317 C CB 0.134 27.923 27.740 0.081 0.000 1.706 317 C HN 0.556 nan 8.230 nan 0.000 0.488 318 V N 7.084 127.061 119.914 0.106 0.000 2.409 318 V HA 0.538 4.658 4.120 -0.000 0.000 0.291 318 V C 0.460 176.716 176.094 0.272 0.000 1.020 318 V CA -0.341 62.068 62.300 0.181 0.000 0.848 318 V CB 1.292 33.198 31.823 0.137 0.000 0.990 318 V HN 0.947 nan 8.190 nan 0.000 0.430 319 F N 4.777 124.834 119.950 0.177 0.000 3.090 319 F HA -0.255 4.272 4.527 -0.000 0.000 0.282 319 F C 1.403 177.245 175.800 0.069 0.000 0.923 319 F CA 1.517 59.616 58.000 0.165 0.000 0.977 319 F CB -0.932 38.055 39.000 -0.023 0.000 0.954 319 F HN 1.131 nan 8.300 nan 0.000 0.695 320 G N -0.335 108.453 108.800 -0.019 0.000 2.155 320 G HA2 0.096 4.056 3.960 -0.000 0.000 0.257 320 G HA3 0.096 4.056 3.960 -0.000 0.000 0.257 320 G C 2.091 176.944 174.900 -0.079 0.000 0.983 320 G CA 1.077 46.103 45.100 -0.123 0.000 0.676 320 G HN 2.302 nan 8.290 nan 0.000 0.528 321 G N -1.441 107.357 108.800 -0.003 0.000 2.143 321 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.248 321 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.248 321 G C 0.395 175.299 174.900 0.006 0.000 0.991 321 G CA 0.600 45.707 45.100 0.011 0.000 0.689 321 G HN 1.350 nan 8.290 nan 0.000 0.522 322 L N -0.450 120.773 121.223 0.000 0.000 2.375 322 L HA 0.438 4.778 4.340 -0.000 0.000 0.271 322 L C 0.800 177.737 176.870 0.113 0.000 1.107 322 L CA -0.470 54.385 54.840 0.025 0.000 0.806 322 L CB 1.014 43.029 42.059 -0.074 0.000 1.146 322 L HN 0.002 nan 8.230 nan 0.000 0.447 323 K N 1.206 121.655 120.400 0.081 0.000 2.257 323 K HA 0.124 4.444 4.320 -0.000 0.000 0.270 323 K C 1.087 177.744 176.600 0.095 0.000 1.098 323 K CA -0.209 56.117 56.287 0.066 0.000 0.943 323 K CB 1.106 33.629 32.500 0.038 0.000 1.316 323 K HN 0.731 nan 8.250 nan 0.000 0.447 324 S N 2.965 118.735 115.700 0.116 0.000 2.401 324 S HA -0.340 4.130 4.470 -0.000 0.000 0.236 324 S C 1.777 176.428 174.600 0.086 0.000 1.058 324 S CA 1.357 59.635 58.200 0.130 0.000 1.151 324 S CB -0.289 62.862 63.200 -0.081 0.000 1.049 324 S HN 0.602 nan 8.310 nan 0.000 0.432 325 R N 1.320 121.839 120.500 0.030 0.000 2.152 325 R HA -0.002 4.338 4.340 -0.000 0.000 0.232 325 R C 1.917 178.243 176.300 0.044 0.000 1.117 325 R CA 1.539 57.656 56.100 0.028 0.000 0.981 325 R CB -0.294 30.009 30.300 0.006 0.000 0.870 325 R HN 0.554 nan 8.270 nan 0.000 0.451 326 D N -0.077 120.352 120.400 0.048 0.000 2.162 326 D HA -0.073 4.567 4.640 -0.000 0.000 0.205 326 D C 1.122 177.462 176.300 0.067 0.000 0.964 326 D CA 0.973 55.002 54.000 0.049 0.000 0.847 326 D CB -0.024 40.800 40.800 0.040 0.000 0.988 326 D HN 0.148 nan 8.370 nan 0.000 0.480 327 D N 0.521 120.972 120.400 0.084 0.000 2.183 327 D HA -0.041 4.598 4.640 -0.000 0.000 0.205 327 D C 2.372 178.746 176.300 0.124 0.000 0.962 327 D CA 0.254 54.312 54.000 0.097 0.000 0.849 327 D CB 0.070 40.917 40.800 0.078 0.000 0.978 327 D HN 0.002 nan 8.370 nan 0.000 0.488 328 V N 1.968 121.975 119.914 0.155 0.000 2.282 328 V HA -0.202 3.918 4.120 -0.000 0.000 0.249 328 V C -0.615 175.561 176.094 0.136 0.000 1.057 328 V CA 1.885 64.290 62.300 0.175 0.000 1.032 328 V CB -1.447 30.497 31.823 0.202 0.000 0.645 328 V HN 0.122 nan 8.190 nan 0.000 0.447 329 P HA -0.112 nan 4.420 nan 0.000 0.218 329 P C 1.575 178.930 177.300 0.091 0.000 1.149 329 P CA 1.279 64.431 63.100 0.086 0.000 0.817 329 P CB -0.032 31.706 31.700 0.064 0.000 0.785 330 K N -0.789 119.672 120.400 0.101 0.000 2.103 330 K HA -0.010 4.310 4.320 -0.000 0.000 0.204 330 K C 1.994 178.686 176.600 0.153 0.000 1.052 330 K CA 0.987 57.339 56.287 0.108 0.000 0.945 330 K CB -0.568 31.995 32.500 0.106 0.000 0.722 330 K HN 0.183 nan 8.250 nan 0.000 0.443 331 L N 0.674 122.014 121.223 0.194 0.000 2.056 331 L HA -0.163 4.177 4.340 -0.000 0.000 0.207 331 L C 2.332 179.363 176.870 0.267 0.000 1.078 331 L CA 0.790 55.812 54.840 0.302 0.000 0.749 331 L CB -0.396 41.840 42.059 0.295 0.000 0.901 331 L HN -0.024 nan 8.230 nan 0.000 0.433 332 V N -0.508 119.511 119.914 0.175 0.000 2.295 332 V HA -0.296 3.824 4.120 -0.000 0.000 0.246 332 V C 2.561 178.715 176.094 0.101 0.000 1.049 332 V CA 2.383 64.770 62.300 0.145 0.000 1.024 332 V CB -0.751 31.136 31.823 0.108 0.000 0.648 332 V HN 0.473 nan 8.190 nan 0.000 0.447 333 T N -0.375 114.221 114.554 0.069 0.000 2.720 333 T HA -0.227 4.122 4.350 -0.000 0.000 0.268 333 T C 1.800 176.477 174.700 -0.039 0.000 1.037 333 T CA 1.807 63.917 62.100 0.017 0.000 1.144 333 T CB -0.270 68.614 68.868 0.027 0.000 0.864 333 T HN 0.603 nan 8.240 nan 0.000 0.444 334 E N 0.022 120.214 120.200 -0.013 0.000 2.106 334 E HA -0.068 4.282 4.350 -0.000 0.000 0.192 334 E C 1.846 178.163 176.600 -0.470 0.000 0.984 334 E CA 0.739 57.069 56.400 -0.118 0.000 0.806 334 E CB -0.255 29.506 29.700 0.101 0.000 0.750 334 E HN 0.561 nan 8.360 nan 0.000 0.458 335 F N 1.314 120.856 119.950 -0.681 0.000 2.102 335 F HA -0.174 4.353 4.527 -0.000 0.000 0.298 335 F C 1.890 177.407 175.800 -0.471 0.000 1.105 335 F CA 1.130 58.601 58.000 -0.883 0.000 1.239 335 F CB 0.071 38.772 39.000 -0.499 0.000 0.991 335 F HN -0.087 nan 8.300 nan 0.000 0.474 336 L N 0.047 121.028 121.223 -0.405 0.000 2.376 336 L HA -0.067 4.273 4.340 -0.000 0.000 0.219 336 L C 2.335 179.001 176.870 -0.340 0.000 1.133 336 L CA 0.694 55.295 54.840 -0.397 0.000 0.816 336 L CB -0.816 41.139 42.059 -0.174 0.000 0.933 336 L HN 0.241 nan 8.230 nan 0.000 0.449 337 A N -0.712 121.926 122.820 -0.302 0.000 2.278 337 A HA 0.017 4.337 4.320 -0.000 0.000 0.212 337 A C 1.145 178.571 177.584 -0.264 0.000 1.213 337 A CA -0.004 51.899 52.037 -0.224 0.000 0.840 337 A CB -0.188 18.725 19.000 -0.147 0.000 0.866 337 A HN 0.370 nan 8.150 nan 0.000 0.489 338 K N -1.276 118.879 120.400 -0.408 0.000 3.230 338 K HA -0.194 4.126 4.320 -0.000 0.000 0.285 338 K C 0.581 177.016 176.600 -0.274 0.000 1.196 338 K CA 1.153 57.215 56.287 -0.375 0.000 0.838 338 K CB -1.253 31.098 32.500 -0.248 0.000 1.262 338 K HN 0.586 nan 8.250 nan 0.000 0.492 339 K N 0.015 120.211 120.400 -0.341 0.000 2.439 339 K HA -0.032 4.288 4.320 -0.000 0.000 0.197 339 K C 0.460 177.105 176.600 0.076 0.000 1.041 339 K CA 1.176 57.386 56.287 -0.128 0.000 0.970 339 K CB -0.020 32.453 32.500 -0.044 0.000 0.773 339 K HN 0.367 nan 8.250 nan 0.000 0.479 340 F N -2.375 117.578 119.950 0.005 0.000 2.744 340 F HA 0.336 4.863 4.527 -0.000 0.000 0.311 340 F C -1.623 174.209 175.800 0.053 0.000 1.144 340 F CA -1.812 56.203 58.000 0.024 0.000 0.938 340 F CB 0.920 39.917 39.000 -0.006 0.000 1.292 340 F HN -0.336 nan 8.300 nan 0.000 0.444 341 D N 1.426 122.023 120.400 0.330 0.000 2.278 341 D HA 0.518 5.158 4.640 -0.000 0.000 0.245 341 D C -0.051 176.374 176.300 0.209 0.000 1.052 341 D CA -0.581 53.581 54.000 0.270 0.000 0.834 341 D CB 1.895 42.783 40.800 0.146 0.000 1.194 341 D HN 0.709 nan 8.370 nan 0.000 0.481 342 L N 2.201 123.518 121.223 0.157 0.000 2.590 342 L HA 0.132 4.472 4.340 -0.000 0.000 0.227 342 L C 1.076 177.937 176.870 -0.016 0.000 1.099 342 L CA -0.063 54.734 54.840 -0.072 0.000 0.872 342 L CB 0.104 41.926 42.059 -0.396 0.000 1.088 342 L HN 0.400 nan 8.230 nan 0.000 0.479 343 D N 0.581 121.010 120.400 0.049 0.000 2.149 343 D HA -0.190 4.450 4.640 -0.000 0.000 0.198 343 D C 2.159 178.468 176.300 0.015 0.000 0.990 343 D CA 1.098 55.116 54.000 0.030 0.000 0.839 343 D CB 0.059 40.887 40.800 0.048 0.000 0.948 343 D HN 0.276 nan 8.370 nan 0.000 0.460 344 Q N -0.239 119.581 119.800 0.033 0.000 2.291 344 Q HA -0.067 4.273 4.340 -0.000 0.000 0.206 344 Q C 2.275 178.288 176.000 0.022 0.000 0.976 344 Q CA 0.581 56.402 55.803 0.029 0.000 0.875 344 Q CB 0.045 28.813 28.738 0.050 0.000 0.927 344 Q HN 0.421 nan 8.270 nan 0.000 0.450 345 L N -0.365 120.870 121.223 0.021 0.000 2.477 345 L HA 0.134 4.474 4.340 -0.000 0.000 0.220 345 L C 0.709 177.578 176.870 -0.001 0.000 1.106 345 L CA 0.014 54.866 54.840 0.021 0.000 0.851 345 L CB 0.242 42.324 42.059 0.039 0.000 0.994 345 L HN 0.009 nan 8.230 nan 0.000 0.462 346 I N 0.535 121.094 120.570 -0.018 0.000 2.287 346 I HA 0.030 4.200 4.170 -0.000 0.000 0.290 346 I C 1.316 177.394 176.117 -0.064 0.000 1.069 346 I CA -0.013 61.269 61.300 -0.030 0.000 1.237 346 I CB 1.299 39.280 38.000 -0.032 0.000 1.418 346 I HN 0.056 nan 8.210 nan 0.000 0.481 347 T N 0.511 115.010 114.554 -0.091 0.000 3.065 347 T HA 0.194 4.544 4.350 -0.000 0.000 0.252 347 T C 0.408 174.774 174.700 -0.557 0.000 1.099 347 T CA 0.406 62.351 62.100 -0.258 0.000 1.063 347 T CB -0.143 68.593 68.868 -0.220 0.000 0.948 347 T HN 0.510 nan 8.240 nan 0.000 0.506 348 H N -0.799 118.248 119.070 -0.037 0.000 2.974 348 H HA 0.665 5.221 4.556 -0.000 0.000 0.366 348 H C -1.673 173.623 175.328 -0.052 0.000 1.155 348 H CA -0.863 55.158 56.048 -0.045 0.000 1.186 348 H CB 2.409 32.136 29.762 -0.058 0.000 1.799 348 H HN 0.010 nan 8.280 nan 0.000 0.541 349 V N 4.413 124.369 119.914 0.070 0.000 2.462 349 V HA 0.347 4.467 4.120 -0.000 0.000 0.288 349 V C -0.764 175.330 176.094 0.001 0.000 1.020 349 V CA -0.492 61.816 62.300 0.013 0.000 0.857 349 V CB 1.031 32.853 31.823 -0.002 0.000 1.013 349 V HN 0.476 nan 8.190 nan 0.000 0.431 350 L N 5.326 126.527 121.223 -0.035 0.000 2.323 350 L HA 0.678 5.018 4.340 -0.000 0.000 0.265 350 L C -2.615 174.197 176.870 -0.096 0.000 1.012 350 L CA -2.245 52.557 54.840 -0.065 0.000 0.820 350 L CB 2.659 44.659 42.059 -0.099 0.000 1.334 350 L HN 0.322 nan 8.230 nan 0.000 0.427 351 P HA 0.012 nan 4.420 nan 0.000 0.270 351 P C 0.263 177.470 177.300 -0.156 0.000 1.223 351 P CA -0.181 62.862 63.100 -0.095 0.000 0.785 351 P CB 0.473 32.136 31.700 -0.061 0.000 0.923 352 F N 3.559 123.293 119.950 -0.360 0.000 2.161 352 F HA -0.239 4.288 4.527 -0.000 0.000 0.300 352 F C 1.905 177.534 175.800 -0.286 0.000 1.089 352 F CA 1.781 59.497 58.000 -0.473 0.000 1.282 352 F CB -0.474 38.048 39.000 -0.797 0.000 1.010 352 F HN 0.249 nan 8.300 nan 0.000 0.485 353 K N 0.238 120.475 120.400 -0.272 0.000 2.281 353 K HA -0.182 4.138 4.320 -0.000 0.000 0.203 353 K C 1.135 177.554 176.600 -0.302 0.000 1.046 353 K CA 1.654 57.776 56.287 -0.274 0.000 0.938 353 K CB -0.601 31.852 32.500 -0.077 0.000 0.737 353 K HN 0.271 nan 8.250 nan 0.000 0.458 354 K N 1.111 121.343 120.400 -0.279 0.000 2.708 354 K HA 0.164 4.484 4.320 -0.000 0.000 0.219 354 K C 1.228 177.669 176.600 -0.266 0.000 1.068 354 K CA -0.182 55.974 56.287 -0.218 0.000 1.212 354 K CB 0.015 32.421 32.500 -0.156 0.000 0.978 354 K HN 0.202 nan 8.250 nan 0.000 0.475 355 I N 0.301 120.623 120.570 -0.413 0.000 2.226 355 I HA -0.329 3.840 4.170 -0.000 0.000 0.245 355 I C 1.605 177.687 176.117 -0.057 0.000 1.100 355 I CA 1.466 62.523 61.300 -0.405 0.000 1.374 355 I CB 0.175 37.687 38.000 -0.814 0.000 1.057 355 I HN 0.168 nan 8.210 nan 0.000 0.413 356 S N 0.359 116.043 115.700 -0.026 0.000 2.383 356 S HA -0.258 4.212 4.470 -0.000 0.000 0.229 356 S C 1.762 176.402 174.600 0.066 0.000 1.030 356 S CA 1.742 60.000 58.200 0.096 0.000 1.002 356 S CB -0.304 62.917 63.200 0.034 0.000 0.829 356 S HN 0.545 nan 8.310 nan 0.000 0.467 357 E N 1.412 121.595 120.200 -0.030 0.000 2.106 357 E HA -0.028 4.322 4.350 -0.000 0.000 0.192 357 E C 2.052 178.591 176.600 -0.101 0.000 0.984 357 E CA 1.290 57.649 56.400 -0.068 0.000 0.806 357 E CB -0.831 28.806 29.700 -0.105 0.000 0.750 357 E HN 0.392 nan 8.360 nan 0.000 0.458 358 G N -0.591 108.136 108.800 -0.122 0.000 2.422 358 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.218 358 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.218 358 G C 1.275 176.042 174.900 -0.223 0.000 1.146 358 G CA 0.764 45.738 45.100 -0.210 0.000 0.769 358 G HN 0.314 nan 8.290 nan 0.000 0.547 359 F N 0.679 120.583 119.950 -0.077 0.000 2.325 359 F HA 0.117 4.644 4.527 -0.000 0.000 0.299 359 F C 2.525 178.314 175.800 -0.019 0.000 1.090 359 F CA 1.197 59.191 58.000 -0.010 0.000 1.392 359 F CB 0.123 39.162 39.000 0.064 0.000 1.053 359 F HN 0.212 nan 8.300 nan 0.000 0.521 360 E N 0.322 120.579 120.200 0.096 0.000 2.047 360 E HA -0.179 4.171 4.350 -0.000 0.000 0.191 360 E C 2.150 178.743 176.600 -0.011 0.000 0.987 360 E CA 1.027 57.449 56.400 0.037 0.000 0.799 360 E CB -0.049 29.652 29.700 0.002 0.000 0.752 360 E HN 0.170 nan 8.360 nan 0.000 0.449 361 L N 1.140 122.318 121.223 -0.075 0.000 2.083 361 L HA -0.162 4.177 4.340 -0.000 0.000 0.209 361 L C 2.592 179.430 176.870 -0.053 0.000 1.083 361 L CA 1.098 55.879 54.840 -0.099 0.000 0.752 361 L CB -1.451 40.468 42.059 -0.235 0.000 0.899 361 L HN 0.298 nan 8.230 nan 0.000 0.433 362 L N 0.040 121.219 121.223 -0.073 0.000 1.976 362 L HA -0.187 4.152 4.340 -0.000 0.000 0.209 362 L C 2.289 179.164 176.870 0.008 0.000 1.071 362 L CA 1.814 56.621 54.840 -0.055 0.000 0.746 362 L CB -0.806 41.170 42.059 -0.137 0.000 0.890 362 L HN 0.284 nan 8.230 nan 0.000 0.432 363 N N -0.229 118.494 118.700 0.039 0.000 2.166 363 N HA -0.155 4.585 4.740 -0.000 0.000 0.186 363 N C 1.785 177.322 175.510 0.045 0.000 1.019 363 N CA 1.588 54.677 53.050 0.064 0.000 0.856 363 N CB -0.332 38.207 38.487 0.087 0.000 0.993 363 N HN 0.631 nan 8.380 nan 0.000 0.426 364 S N -0.392 115.324 115.700 0.027 0.000 2.660 364 S HA 0.164 4.634 4.470 -0.000 0.000 0.223 364 S C 1.402 176.014 174.600 0.019 0.000 0.963 364 S CA 0.575 58.786 58.200 0.019 0.000 0.932 364 S CB -0.182 63.022 63.200 0.006 0.000 0.775 364 S HN 0.427 nan 8.310 nan 0.000 0.531 365 G N 1.184 109.999 108.800 0.025 0.000 2.175 365 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.265 365 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.265 365 G C 0.363 175.280 174.900 0.028 0.000 0.979 365 G CA 0.596 45.713 45.100 0.027 0.000 0.663 365 G HN 0.645 nan 8.290 nan 0.000 0.533 366 Q N -0.169 119.648 119.800 0.030 0.000 2.217 366 Q HA 0.506 4.846 4.340 -0.000 0.000 0.226 366 Q C 0.305 176.381 176.000 0.127 0.000 0.875 366 Q CA 0.576 56.412 55.803 0.056 0.000 0.974 366 Q CB 0.687 29.450 28.738 0.042 0.000 1.079 366 Q HN 0.304 nan 8.270 nan 0.000 0.463 367 S N -0.511 115.250 115.700 0.101 0.000 2.560 367 S HA 0.294 4.764 4.470 -0.000 0.000 0.283 367 S C -0.167 174.476 174.600 0.072 0.000 1.141 367 S CA -0.618 57.674 58.200 0.153 0.000 0.902 367 S CB 0.861 64.162 63.200 0.168 0.000 1.104 367 S HN 0.099 nan 8.310 nan 0.000 0.454 368 I N 2.392 122.996 120.570 0.057 0.000 2.803 368 I HA 0.344 4.514 4.170 -0.000 0.000 0.227 368 I C 0.937 177.066 176.117 0.021 0.000 1.053 368 I CA 0.817 62.137 61.300 0.033 0.000 1.413 368 I CB -0.492 37.523 38.000 0.025 0.000 1.247 368 I HN 0.502 nan 8.210 nan 0.000 0.423 369 R N 1.112 121.622 120.500 0.017 0.000 2.387 369 R HA 0.420 4.760 4.340 -0.000 0.000 0.314 369 R C -0.974 175.331 176.300 0.009 0.000 0.958 369 R CA -0.264 55.836 56.100 -0.000 0.000 0.846 369 R CB 1.351 31.651 30.300 0.000 0.000 1.147 369 R HN 0.219 nan 8.270 nan 0.000 0.447 370 T N 2.407 116.947 114.554 -0.022 0.000 2.771 370 T HA 0.342 4.692 4.350 -0.000 0.000 0.281 370 T C -0.141 174.529 174.700 -0.050 0.000 0.982 370 T CA -0.398 61.693 62.100 -0.015 0.000 0.978 370 T CB 1.618 70.431 68.868 -0.092 0.000 0.930 370 T HN 0.091 nan 8.240 nan 0.000 0.447 371 V N 5.467 125.364 119.914 -0.028 0.000 2.394 371 V HA 0.429 4.549 4.120 -0.000 0.000 0.282 371 V C -0.092 175.970 176.094 -0.054 0.000 1.031 371 V CA -0.778 61.504 62.300 -0.030 0.000 0.881 371 V CB 1.283 33.096 31.823 -0.017 0.000 0.982 371 V HN 0.719 nan 8.190 nan 0.000 0.451 372 L N 5.233 126.416 121.223 -0.068 0.000 2.289 372 L HA 0.613 4.953 4.340 -0.000 0.000 0.285 372 L C 0.510 177.291 176.870 -0.148 0.000 1.049 372 L CA -0.246 54.519 54.840 -0.125 0.000 0.804 372 L CB 1.808 43.785 42.059 -0.136 0.000 1.195 372 L HN 0.763 nan 8.230 nan 0.000 0.428 373 T N -1.066 113.378 114.554 -0.184 0.000 2.918 373 T HA 0.673 5.023 4.350 -0.000 0.000 0.286 373 T C -0.435 174.091 174.700 -0.289 0.000 1.026 373 T CA -0.557 61.448 62.100 -0.158 0.000 1.031 373 T CB 1.518 70.355 68.868 -0.051 0.000 1.046 373 T HN 0.167 nan 8.240 nan 0.000 0.479 374 F N 0.000 119.948 119.950 -0.003 0.000 2.286 374 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 374 F CA 0.000 57.977 58.000 -0.038 0.000 1.383 374 F CB 0.000 38.917 39.000 -0.138 0.000 1.145 374 F HN 0.000 nan 8.300 nan 0.000 0.574