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 3eao_1_E DATA FIRST_RESID 10 DATA SEQUENCE SYDFDLIIIG GGSGGLAAAK EAAKFDKKVM VLDFVTPTPL GTRWGLGGTc DATA SEQUENCE VNVGcIPKKL MHQAALLGQA LKDSRNYGWK LEDTVKHDWE KMTESVQNHI DATA SEQUENCE GSLNWGYRVA LREKKVVYEN AYGKFIGPHK IMATNNKGKE KVYSAERFLI DATA SEQUENCE ATGERPRYLG IPGDKEYCIS SDDLFSLPYC PGKTLVVGAS YVALECAGFL DATA SEQUENCE AGIGLDVTVM VRSILLRGFD QDMANKIGEH MEEHGIKFIR QFVPTKIEQI DATA SEQUENCE EAGTPGRLKV TAKSTNSEET IEDEFNTVLL AVGRDSCTRT IGLETVGVKI DATA SEQUENCE NEKTGKIPVT DEEQTNVPYI YAIGDILEGK LELTPVAIQA GRLLAQRLYG DATA SEQUENCE GSTVKCDYDN VPTTVFTPLE YGCCGLSEEK AVEKFGEENI EVYHSFFWPL DATA SEQUENCE EWTVPSRDNN KCYAKVICNL KDNERVVGFH VLGPNAGEVT QGFAAALKCG DATA SEQUENCE LTKQQLDSTI GIHPVCAEIF TTLSVTKRSG GDILQSGCXG 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 10 S HA 0.000 nan 4.470 nan 0.000 0.327 10 S C 0.000 174.424 174.600 -0.294 0.000 1.055 10 S CA 0.000 58.033 58.200 -0.278 0.000 1.107 10 S CB 0.000 63.132 63.200 -0.114 0.000 0.593 11 Y N 1.563 121.883 120.300 0.033 0.000 2.496 11 Y HA 0.483 5.038 4.550 0.007 0.000 0.325 11 Y C 1.455 177.352 175.900 -0.004 0.000 1.271 11 Y CA -0.688 57.446 58.100 0.056 0.000 1.368 11 Y CB 0.323 38.868 38.460 0.143 0.000 1.415 11 Y HN 0.616 nan 8.280 nan 0.000 0.527 12 D N -0.085 120.425 120.400 0.183 0.000 2.097 12 D HA -0.045 4.599 4.640 0.007 0.000 0.197 12 D C -0.558 175.452 176.300 -0.483 0.000 0.984 12 D CA 1.800 55.709 54.000 -0.151 0.000 0.826 12 D CB -0.036 40.751 40.800 -0.022 0.000 0.973 12 D HN 0.236 nan 8.370 nan 0.000 0.460 13 F N -0.356 119.670 119.950 0.126 0.000 2.593 13 F HA 0.307 4.838 4.527 0.007 0.000 0.320 13 F C 1.189 177.023 175.800 0.057 0.000 1.060 13 F CA -1.025 57.002 58.000 0.045 0.000 0.940 13 F CB 1.460 40.434 39.000 -0.043 0.000 1.268 13 F HN -0.318 nan 8.300 nan 0.000 0.475 14 D N 0.482 121.013 120.400 0.218 0.000 2.183 14 D HA 0.003 4.647 4.640 0.007 0.000 0.203 14 D C -0.132 176.253 176.300 0.142 0.000 0.969 14 D CA 1.527 55.632 54.000 0.175 0.000 0.842 14 D CB 0.597 41.440 40.800 0.071 0.000 0.957 14 D HN 0.121 nan 8.370 nan 0.000 0.484 15 L N 0.583 121.841 121.223 0.059 0.000 2.543 15 L HA 0.383 4.727 4.340 0.007 0.000 0.265 15 L C -1.744 174.986 176.870 -0.233 0.000 0.945 15 L CA -0.355 54.454 54.840 -0.052 0.000 0.869 15 L CB 2.367 44.448 42.059 0.037 0.000 1.294 15 L HN -0.240 nan 8.230 nan 0.000 0.405 16 I N 5.826 126.117 120.570 -0.465 0.000 2.389 16 I HA 0.440 4.614 4.170 0.007 0.000 0.288 16 I C -0.709 175.219 176.117 -0.314 0.000 0.999 16 I CA -0.445 60.531 61.300 -0.541 0.000 1.129 16 I CB 1.761 39.288 38.000 -0.789 0.000 1.288 16 I HN 0.495 nan 8.210 nan 0.000 0.444 17 I N 7.450 127.892 120.570 -0.213 0.000 2.312 17 I HA 0.302 4.476 4.170 0.007 0.000 0.290 17 I C -0.112 175.944 176.117 -0.102 0.000 1.008 17 I CA -0.249 60.991 61.300 -0.099 0.000 1.226 17 I CB 1.009 38.961 38.000 -0.079 0.000 1.371 17 I HN 0.359 nan 8.210 nan 0.000 0.468 18 I N 6.786 127.322 120.570 -0.056 0.000 2.294 18 I HA 0.536 4.710 4.170 0.007 0.000 0.295 18 I C 0.679 176.751 176.117 -0.076 0.000 1.098 18 I CA -0.130 61.112 61.300 -0.097 0.000 1.277 18 I CB 0.063 37.988 38.000 -0.125 0.000 1.434 18 I HN 0.802 nan 8.210 nan 0.000 0.498 19 G N 3.656 112.409 108.800 -0.078 0.000 3.226 19 G HA2 0.057 4.022 3.960 0.007 0.000 0.685 19 G HA3 0.057 4.022 3.960 0.007 0.000 0.685 19 G C -0.087 174.783 174.900 -0.051 0.000 1.207 19 G CA -0.575 44.496 45.100 -0.049 0.000 0.877 19 G HN 0.914 nan 8.290 nan 0.000 0.585 20 G N 0.716 109.484 108.800 -0.052 0.000 4.294 20 G HA2 0.677 4.641 3.960 0.007 0.000 0.301 20 G HA3 0.677 4.641 3.960 0.007 0.000 0.301 20 G C 0.836 175.637 174.900 -0.166 0.000 1.321 20 G CA 0.917 45.947 45.100 -0.117 0.000 1.190 20 G HN 1.248 nan 8.290 nan 0.000 0.600 21 G N -0.052 108.679 108.800 -0.115 0.000 2.543 21 G HA2 0.370 4.335 3.960 0.007 0.000 0.267 21 G HA3 0.370 4.335 3.960 0.007 0.000 0.267 21 G C 1.187 175.997 174.900 -0.151 0.000 1.406 21 G CA 0.246 45.277 45.100 -0.115 0.000 1.048 21 G HN 0.163 nan 8.290 nan 0.000 0.548 22 S N -0.398 115.240 115.700 -0.104 0.000 2.359 22 S HA -0.121 4.353 4.470 0.007 0.000 0.224 22 S C 2.458 177.026 174.600 -0.054 0.000 1.035 22 S CA 1.759 59.908 58.200 -0.084 0.000 1.018 22 S CB -0.633 62.545 63.200 -0.037 0.000 0.876 22 S HN 0.762 nan 8.310 nan 0.000 0.448 23 G N 0.941 109.724 108.800 -0.028 0.000 2.394 23 G HA2 0.055 4.019 3.960 0.007 0.000 0.215 23 G HA3 0.055 4.019 3.960 0.007 0.000 0.215 23 G C 1.424 176.312 174.900 -0.020 0.000 1.165 23 G CA 0.844 45.939 45.100 -0.009 0.000 0.784 23 G HN 0.555 nan 8.290 nan 0.000 0.535 24 G N 1.330 110.107 108.800 -0.038 0.000 2.587 24 G HA2 -0.231 3.733 3.960 0.007 0.000 0.217 24 G HA3 -0.231 3.733 3.960 0.007 0.000 0.217 24 G C 1.783 176.645 174.900 -0.063 0.000 1.240 24 G CA 0.959 46.029 45.100 -0.049 0.000 0.794 24 G HN 0.392 nan 8.290 nan 0.000 0.580 25 L N 0.953 122.111 121.223 -0.108 0.000 2.187 25 L HA -0.059 4.285 4.340 0.007 0.000 0.213 25 L C 3.387 180.238 176.870 -0.031 0.000 1.100 25 L CA 0.834 55.613 54.840 -0.102 0.000 0.765 25 L CB -0.437 41.494 42.059 -0.214 0.000 0.904 25 L HN 0.340 nan 8.230 nan 0.000 0.437 26 A N 0.307 123.113 122.820 -0.023 0.000 1.858 26 A HA -0.176 4.148 4.320 0.007 0.000 0.216 26 A C 2.574 180.166 177.584 0.014 0.000 1.190 26 A CA 1.855 53.896 52.037 0.006 0.000 0.617 26 A CB -0.792 18.210 19.000 0.003 0.000 0.827 26 A HN 0.376 nan 8.150 nan 0.000 0.443 27 A N -0.258 122.568 122.820 0.011 0.000 1.877 27 A HA 0.184 4.508 4.320 0.007 0.000 0.216 27 A C 2.533 180.133 177.584 0.028 0.000 1.186 27 A CA 2.195 54.249 52.037 0.027 0.000 0.620 27 A CB -1.163 17.850 19.000 0.022 0.000 0.822 27 A HN 1.091 nan 8.150 nan 0.000 0.443 28 A N 0.839 123.658 122.820 -0.001 0.000 1.849 28 A HA -0.257 4.067 4.320 0.007 0.000 0.217 28 A C 2.188 179.771 177.584 -0.002 0.000 1.202 28 A CA 2.475 54.502 52.037 -0.017 0.000 0.629 28 A CB -0.605 18.369 19.000 -0.044 0.000 0.834 28 A HN 0.551 nan 8.150 nan 0.000 0.447 29 K N -0.203 120.199 120.400 0.004 0.000 2.211 29 K HA -0.222 4.103 4.320 0.007 0.000 0.204 29 K C 1.630 178.236 176.600 0.011 0.000 1.047 29 K CA 2.180 58.472 56.287 0.008 0.000 0.935 29 K CB -0.187 32.326 32.500 0.022 0.000 0.728 29 K HN 0.393 nan 8.250 nan 0.000 0.452 30 E N 0.801 121.023 120.200 0.036 0.000 2.076 30 E HA 0.051 4.405 4.350 0.007 0.000 0.190 30 E C 1.826 178.504 176.600 0.129 0.000 0.979 30 E CA 1.392 57.833 56.400 0.069 0.000 0.807 30 E CB -0.254 29.506 29.700 0.099 0.000 0.761 30 E HN 0.385 nan 8.360 nan 0.000 0.454 31 A N 0.607 123.504 122.820 0.129 0.000 2.019 31 A HA -0.019 4.305 4.320 0.007 0.000 0.219 31 A C 2.327 179.948 177.584 0.062 0.000 1.164 31 A CA 1.702 53.827 52.037 0.146 0.000 0.644 31 A CB -0.743 18.268 19.000 0.019 0.000 0.805 31 A HN 0.334 nan 8.150 nan 0.000 0.449 32 A N 0.126 122.951 122.820 0.008 0.000 1.930 32 A HA -0.137 4.188 4.320 0.007 0.000 0.217 32 A C 2.022 179.571 177.584 -0.059 0.000 1.175 32 A CA 1.635 53.657 52.037 -0.025 0.000 0.627 32 A CB -0.413 18.573 19.000 -0.025 0.000 0.815 32 A HN 0.543 nan 8.150 nan 0.000 0.443 33 K N -1.153 119.170 120.400 -0.128 0.000 2.173 33 K HA -0.175 4.150 4.320 0.007 0.000 0.207 33 K C 0.723 177.086 176.600 -0.395 0.000 1.046 33 K CA 1.652 57.752 56.287 -0.312 0.000 0.929 33 K CB -0.368 31.826 32.500 -0.510 0.000 0.720 33 K HN 0.593 nan 8.250 nan 0.000 0.453 34 F N 0.858 120.799 119.950 -0.015 0.000 2.664 34 F HA 0.056 4.587 4.527 0.007 0.000 0.301 34 F C -0.135 175.641 175.800 -0.040 0.000 1.126 34 F CA -0.390 57.607 58.000 -0.005 0.000 1.373 34 F CB -0.211 38.817 39.000 0.047 0.000 1.042 34 F HN 0.020 nan 8.300 nan 0.000 0.535 35 D N 1.922 122.350 120.400 0.046 0.000 3.082 35 D HA -0.190 4.454 4.640 0.007 0.000 0.234 35 D C -0.667 175.636 176.300 0.005 0.000 1.159 35 D CA 0.599 54.610 54.000 0.019 0.000 0.875 35 D CB -0.226 40.590 40.800 0.026 0.000 0.946 35 D HN 0.023 nan 8.370 nan 0.000 0.411 36 K N 1.625 122.000 120.400 -0.042 0.000 2.477 36 K HA 0.388 4.712 4.320 0.007 0.000 0.255 36 K C -0.056 176.530 176.600 -0.025 0.000 0.952 36 K CA -0.891 55.346 56.287 -0.084 0.000 0.826 36 K CB 1.376 33.695 32.500 -0.302 0.000 1.331 36 K HN 0.097 nan 8.250 nan 0.000 0.437 37 K N 1.462 121.883 120.400 0.035 0.000 2.349 37 K HA 0.290 4.614 4.320 0.007 0.000 0.289 37 K C -0.201 176.545 176.600 0.243 0.000 1.064 37 K CA -0.362 56.022 56.287 0.162 0.000 0.947 37 K CB 0.487 33.062 32.500 0.125 0.000 1.007 37 K HN 0.169 nan 8.250 nan 0.000 0.478 38 V N 4.420 124.436 119.914 0.171 0.000 2.680 38 V HA 0.455 4.579 4.120 0.007 0.000 0.309 38 V C -0.394 175.566 176.094 -0.224 0.000 1.052 38 V CA -0.932 61.352 62.300 -0.027 0.000 0.908 38 V CB 1.914 33.698 31.823 -0.066 0.000 1.001 38 V HN 0.784 nan 8.190 nan 0.000 0.431 39 M N 3.958 123.243 119.600 -0.525 0.000 2.327 39 M HA 0.626 5.111 4.480 0.007 0.000 0.298 39 M C -1.816 174.244 176.300 -0.400 0.000 1.065 39 M CA -0.556 54.349 55.300 -0.658 0.000 0.916 39 M CB 2.041 33.799 32.600 -1.404 0.000 1.630 39 M HN 0.475 nan 8.290 nan 0.000 0.442 40 V N 5.931 125.709 119.914 -0.226 0.000 2.394 40 V HA 0.451 4.575 4.120 0.007 0.000 0.282 40 V C -0.449 175.608 176.094 -0.062 0.000 1.031 40 V CA -0.602 61.630 62.300 -0.114 0.000 0.881 40 V CB 1.568 33.373 31.823 -0.031 0.000 0.982 40 V HN 0.752 nan 8.190 nan 0.000 0.451 41 L N 4.444 125.608 121.223 -0.098 0.000 2.280 41 L HA 0.581 4.925 4.340 0.007 0.000 0.287 41 L C -0.627 176.256 176.870 0.022 0.000 1.023 41 L CA -0.175 54.626 54.840 -0.067 0.000 0.819 41 L CB 1.492 43.462 42.059 -0.148 0.000 1.212 41 L HN 0.600 nan 8.230 nan 0.000 0.420 42 D N 2.480 122.978 120.400 0.163 0.000 2.498 42 D HA 0.593 5.237 4.640 0.007 0.000 0.247 42 D C -1.581 174.840 176.300 0.201 0.000 1.070 42 D CA -0.127 53.965 54.000 0.153 0.000 0.842 42 D CB 1.814 42.709 40.800 0.159 0.000 1.361 42 D HN 0.220 nan 8.370 nan 0.000 0.484 43 F N 3.216 123.159 119.950 -0.011 0.000 2.588 43 F HA 0.431 4.963 4.527 0.007 0.000 0.314 43 F C -1.455 174.327 175.800 -0.029 0.000 1.134 43 F CA -0.768 57.232 58.000 -0.000 0.000 0.961 43 F CB 1.599 40.641 39.000 0.069 0.000 1.239 43 F HN 0.125 nan 8.300 nan 0.000 0.448 44 V N 4.488 124.076 119.914 -0.544 0.000 2.304 44 V HA 0.195 4.319 4.120 0.007 0.000 0.262 44 V C 0.258 176.100 176.094 -0.420 0.000 1.061 44 V CA -0.439 61.552 62.300 -0.514 0.000 0.872 44 V CB 0.883 32.143 31.823 -0.938 0.000 1.077 44 V HN 0.804 nan 8.190 nan 0.000 0.480 45 T N 5.485 120.060 114.554 0.035 0.000 2.829 45 T HA 0.232 4.586 4.350 0.007 0.000 0.293 45 T C -1.995 172.658 174.700 -0.078 0.000 0.970 45 T CA -0.927 61.256 62.100 0.138 0.000 1.168 45 T CB 0.631 69.618 68.868 0.198 0.000 0.911 45 T HN 0.419 nan 8.240 nan 0.000 0.535 46 P HA 0.189 nan 4.420 nan 0.000 0.269 46 P C 0.484 177.772 177.300 -0.020 0.000 1.215 46 P CA -0.368 62.661 63.100 -0.119 0.000 0.780 46 P CB 0.309 31.971 31.700 -0.062 0.000 0.898 47 T N -0.143 114.430 114.554 0.032 0.000 2.813 47 T HA 0.150 4.504 4.350 0.007 0.000 0.297 47 T C -1.620 173.133 174.700 0.088 0.000 1.036 47 T CA -1.172 61.005 62.100 0.128 0.000 1.044 47 T CB -0.369 68.631 68.868 0.221 0.000 0.993 47 T HN 0.163 nan 8.240 nan 0.000 0.535 48 P HA -0.129 nan 4.420 nan 0.000 0.218 48 P C 1.194 178.510 177.300 0.026 0.000 1.165 48 P CA 1.294 64.399 63.100 0.008 0.000 0.922 48 P CB -0.211 31.451 31.700 -0.062 0.000 0.794 49 L N -2.311 118.955 121.223 0.073 0.000 2.675 49 L HA 0.246 4.590 4.340 0.007 0.000 0.239 49 L C 1.286 178.202 176.870 0.077 0.000 1.151 49 L CA 0.951 55.836 54.840 0.075 0.000 0.905 49 L CB -1.364 40.760 42.059 0.108 0.000 1.057 49 L HN 0.110 nan 8.230 nan 0.000 0.435 50 G N -0.567 108.271 108.800 0.064 0.000 2.248 50 G HA2 -0.247 3.717 3.960 0.007 0.000 0.263 50 G HA3 -0.247 3.717 3.960 0.007 0.000 0.263 50 G C 0.180 175.111 174.900 0.051 0.000 1.082 50 G CA 0.172 45.298 45.100 0.044 0.000 0.863 50 G HN 0.286 nan 8.290 nan 0.000 0.495 51 T N -0.119 114.485 114.554 0.083 0.000 2.922 51 T HA 0.759 5.113 4.350 0.007 0.000 0.285 51 T C 0.605 175.296 174.700 -0.015 0.000 1.005 51 T CA -0.301 61.877 62.100 0.131 0.000 1.061 51 T CB 1.998 71.038 68.868 0.288 0.000 1.007 51 T HN 0.542 nan 8.240 nan 0.000 0.502 52 R N 0.259 120.762 120.500 0.006 0.000 2.888 52 R HA 0.760 5.104 4.340 0.007 0.000 0.264 52 R C -1.487 174.833 176.300 0.033 0.000 1.045 52 R CA -1.016 54.931 56.100 -0.255 0.000 0.962 52 R CB 2.048 32.231 30.300 -0.194 0.000 1.210 52 R HN 0.859 nan 8.270 nan 0.000 0.479 53 W N -1.498 119.768 121.300 -0.057 0.000 2.929 53 W HA 0.617 5.282 4.660 0.008 0.000 0.363 53 W C -0.881 175.577 176.519 -0.101 0.000 1.168 53 W CA -1.132 56.180 57.345 -0.056 0.000 1.163 53 W CB -0.157 29.289 29.460 -0.024 0.000 1.455 53 W HN 0.694 nan 8.180 nan 0.000 0.568 54 G N 0.389 109.303 108.800 0.190 0.000 2.510 54 G HA2 0.488 4.452 3.960 0.007 0.000 0.280 54 G HA3 0.488 4.452 3.960 0.007 0.000 0.280 54 G C -1.056 173.849 174.900 0.009 0.000 1.386 54 G CA -1.059 44.035 45.100 -0.010 0.000 1.047 54 G HN 0.852 nan 8.290 nan 0.000 0.527 55 L N 0.118 121.264 121.223 -0.128 0.000 2.485 55 L HA 0.438 4.782 4.340 0.007 0.000 0.275 55 L C 1.340 178.107 176.870 -0.171 0.000 1.207 55 L CA 2.138 56.858 54.840 -0.199 0.000 0.855 55 L CB 0.909 42.724 42.059 -0.406 0.000 1.114 55 L HN 1.120 nan 8.230 nan 0.000 0.485 56 G N 1.435 110.083 108.800 -0.254 0.000 3.033 56 G HA2 0.332 4.296 3.960 0.007 0.000 0.208 56 G HA3 0.332 4.296 3.960 0.007 0.000 0.208 56 G C 0.692 175.440 174.900 -0.253 0.000 1.006 56 G CA 0.121 44.979 45.100 -0.404 0.000 0.808 56 G HN 1.777 nan 8.290 nan 0.000 0.499 57 G N -0.899 107.862 108.800 -0.064 0.000 2.660 57 G HA2 0.105 4.069 3.960 0.007 0.000 0.215 57 G HA3 0.105 4.069 3.960 0.007 0.000 0.215 57 G C 0.807 175.716 174.900 0.014 0.000 1.345 57 G CA 0.690 45.799 45.100 0.015 0.000 0.877 57 G HN 1.142 nan 8.290 nan 0.000 0.549 58 T N -0.527 114.041 114.554 0.024 0.000 2.737 58 T HA -0.145 4.209 4.350 0.007 0.000 0.265 58 T C 2.463 177.108 174.700 -0.091 0.000 1.038 58 T CA 2.436 64.523 62.100 -0.022 0.000 1.144 58 T CB -0.657 68.242 68.868 0.052 0.000 0.866 58 T HN 1.079 nan 8.240 nan 0.000 0.434 59 c N 1.488 120.055 118.600 -0.055 0.000 2.413 59 c HA -0.090 4.484 4.570 0.007 0.000 0.277 59 c C 2.789 176.809 174.090 -0.116 0.000 1.228 59 c CA 0.789 57.079 56.329 -0.065 0.000 1.731 59 c CB -1.264 41.226 42.510 -0.033 0.000 2.042 59 c HN 0.391 nan 8.230 nan 0.000 0.468 60 V N 1.742 121.594 119.914 -0.104 0.000 2.332 60 V HA -0.208 3.917 4.120 0.007 0.000 0.248 60 V C 2.248 178.238 176.094 -0.173 0.000 1.055 60 V CA 2.532 64.776 62.300 -0.094 0.000 1.038 60 V CB -0.677 31.119 31.823 -0.045 0.000 0.651 60 V HN 0.615 nan 8.190 nan 0.000 0.450 61 N N -0.335 118.203 118.700 -0.269 0.000 2.482 61 N HA 0.047 4.791 4.740 0.007 0.000 0.179 61 N C 1.010 176.207 175.510 -0.523 0.000 1.039 61 N CA 1.492 54.288 53.050 -0.423 0.000 0.884 61 N CB 1.312 39.375 38.487 -0.706 0.000 1.113 61 N HN 0.536 nan 8.380 nan 0.000 0.440 62 V N -3.024 116.591 119.914 -0.498 0.000 3.157 62 V HA 0.626 4.750 4.120 0.007 0.000 0.361 62 V C 0.477 176.538 176.094 -0.054 0.000 1.421 62 V CA -0.332 61.810 62.300 -0.263 0.000 1.213 62 V CB 0.537 32.059 31.823 -0.501 0.000 1.164 62 V HN 0.123 nan 8.190 nan 0.000 0.559 63 G N 0.068 108.747 108.800 -0.203 0.000 3.382 63 G HA2 0.223 4.188 3.960 0.007 0.000 0.183 63 G HA3 0.223 4.188 3.960 0.007 0.000 0.183 63 G C 0.993 175.776 174.900 -0.195 0.000 1.246 63 G CA 0.678 45.727 45.100 -0.084 0.000 0.828 63 G HN 0.278 nan 8.290 nan 0.000 0.728 64 c N 1.042 119.581 118.600 -0.103 0.000 2.393 64 c HA -0.021 4.554 4.570 0.007 0.000 0.276 64 c C 2.757 176.713 174.090 -0.224 0.000 1.215 64 c CA 0.453 56.711 56.329 -0.118 0.000 1.743 64 c CB -1.341 41.134 42.510 -0.059 0.000 2.044 64 c HN 0.399 nan 8.230 nan 0.000 0.464 65 I N 2.656 123.100 120.570 -0.211 0.000 2.076 65 I HA -0.118 4.056 4.170 0.007 0.000 0.237 65 I C 0.159 176.080 176.117 -0.326 0.000 1.059 65 I CA 1.758 62.934 61.300 -0.205 0.000 1.317 65 I CB -2.779 35.156 38.000 -0.108 0.000 1.037 65 I HN 0.236 nan 8.210 nan 0.000 0.398 66 P HA -0.169 nan 4.420 nan 0.000 0.219 66 P C 1.644 178.463 177.300 -0.801 0.000 1.150 66 P CA 1.418 64.124 63.100 -0.657 0.000 0.814 66 P CB -0.085 31.078 31.700 -0.895 0.000 0.787 67 K N 1.318 121.216 120.400 -0.837 0.000 2.002 67 K HA -0.172 4.152 4.320 0.007 0.000 0.209 67 K C 2.158 178.562 176.600 -0.326 0.000 1.048 67 K CA 1.719 57.730 56.287 -0.460 0.000 0.930 67 K CB -0.518 31.912 32.500 -0.117 0.000 0.714 67 K HN -0.110 nan 8.250 nan 0.000 0.438 68 K N 0.977 121.178 120.400 -0.333 0.000 2.026 68 K HA -0.054 4.270 4.320 0.007 0.000 0.208 68 K C 2.321 178.763 176.600 -0.263 0.000 1.048 68 K CA 1.236 57.328 56.287 -0.325 0.000 0.929 68 K CB -0.311 31.942 32.500 -0.413 0.000 0.713 68 K HN 0.158 nan 8.250 nan 0.000 0.439 69 L N 0.035 121.077 121.223 -0.302 0.000 2.013 69 L HA -0.231 4.113 4.340 0.007 0.000 0.212 69 L C 2.576 179.263 176.870 -0.305 0.000 1.073 69 L CA 1.670 56.342 54.840 -0.280 0.000 0.753 69 L CB -0.430 41.467 42.059 -0.270 0.000 0.890 69 L HN 0.303 nan 8.230 nan 0.000 0.432 70 M N -1.621 117.711 119.600 -0.446 0.000 2.296 70 M HA -0.187 4.297 4.480 0.007 0.000 0.265 70 M C 2.312 178.364 176.300 -0.414 0.000 1.064 70 M CA 1.203 56.147 55.300 -0.593 0.000 1.109 70 M CB -0.684 31.228 32.600 -1.148 0.000 1.396 70 M HN 0.285 nan 8.290 nan 0.000 0.430 71 H N 0.896 119.746 119.070 -0.366 0.000 2.319 71 H HA -0.227 4.334 4.556 0.007 0.000 0.299 71 H C 2.016 177.306 175.328 -0.062 0.000 1.092 71 H CA 2.406 58.417 56.048 -0.061 0.000 1.302 71 H CB -0.261 29.485 29.762 -0.027 0.000 1.373 71 H HN 0.269 nan 8.280 nan 0.000 0.497 72 Q N 0.451 120.110 119.800 -0.236 0.000 2.096 72 Q HA -0.094 4.250 4.340 0.007 0.000 0.204 72 Q C 2.429 178.314 176.000 -0.192 0.000 0.982 72 Q CA 2.091 57.732 55.803 -0.270 0.000 0.850 72 Q CB -0.863 27.747 28.738 -0.214 0.000 0.901 72 Q HN 0.557 nan 8.270 nan 0.000 0.422 73 A N 0.402 123.127 122.820 -0.158 0.000 1.892 73 A HA -0.154 4.170 4.320 0.007 0.000 0.218 73 A C 2.325 179.850 177.584 -0.098 0.000 1.188 73 A CA 2.325 54.295 52.037 -0.113 0.000 0.631 73 A CB -1.374 17.558 19.000 -0.113 0.000 0.822 73 A HN 0.568 nan 8.150 nan 0.000 0.447 74 A N -0.275 122.508 122.820 -0.061 0.000 1.858 74 A HA -0.082 4.242 4.320 0.007 0.000 0.216 74 A C 2.191 179.753 177.584 -0.037 0.000 1.190 74 A CA 1.580 53.615 52.037 -0.003 0.000 0.617 74 A CB -0.739 18.344 19.000 0.138 0.000 0.827 74 A HN 0.490 nan 8.150 nan 0.000 0.443 75 L N -0.725 120.435 121.223 -0.105 0.000 2.043 75 L HA -0.229 4.116 4.340 0.007 0.000 0.212 75 L C 2.582 179.404 176.870 -0.079 0.000 1.075 75 L CA 1.277 56.051 54.840 -0.110 0.000 0.752 75 L CB -0.605 41.330 42.059 -0.207 0.000 0.891 75 L HN 0.381 nan 8.230 nan 0.000 0.432 76 L N -0.583 120.585 121.223 -0.091 0.000 2.131 76 L HA -0.137 4.207 4.340 0.007 0.000 0.210 76 L C 2.648 179.489 176.870 -0.048 0.000 1.092 76 L CA 1.164 55.959 54.840 -0.074 0.000 0.759 76 L CB -1.006 41.006 42.059 -0.078 0.000 0.903 76 L HN 0.322 nan 8.230 nan 0.000 0.435 77 G N -0.884 107.895 108.800 -0.035 0.000 2.446 77 G HA2 -0.351 3.613 3.960 0.007 0.000 0.217 77 G HA3 -0.351 3.613 3.960 0.007 0.000 0.217 77 G C 1.470 176.364 174.900 -0.010 0.000 1.168 77 G CA 0.645 45.738 45.100 -0.012 0.000 0.771 77 G HN 0.242 nan 8.290 nan 0.000 0.551 78 Q N 1.028 120.818 119.800 -0.017 0.000 2.077 78 Q HA -0.048 4.296 4.340 0.007 0.000 0.206 78 Q C 2.733 178.720 176.000 -0.021 0.000 0.989 78 Q CA 2.207 57.997 55.803 -0.022 0.000 0.853 78 Q CB -0.974 27.742 28.738 -0.036 0.000 0.907 78 Q HN 0.391 nan 8.270 nan 0.000 0.418 79 A N 0.170 122.971 122.820 -0.032 0.000 1.908 79 A HA -0.163 4.161 4.320 0.007 0.000 0.218 79 A C 2.169 179.731 177.584 -0.038 0.000 1.181 79 A CA 1.598 53.610 52.037 -0.042 0.000 0.627 79 A CB -0.821 18.136 19.000 -0.072 0.000 0.818 79 A HN 0.462 nan 8.150 nan 0.000 0.445 80 L N -1.127 120.076 121.223 -0.035 0.000 2.083 80 L HA -0.211 4.133 4.340 0.007 0.000 0.209 80 L C 2.578 179.461 176.870 0.023 0.000 1.083 80 L CA 1.884 56.711 54.840 -0.022 0.000 0.752 80 L CB -0.634 41.417 42.059 -0.013 0.000 0.899 80 L HN 0.389 nan 8.230 nan 0.000 0.433 81 K N 0.082 120.498 120.400 0.027 0.000 2.057 81 K HA -0.172 4.152 4.320 0.007 0.000 0.207 81 K C 1.733 178.380 176.600 0.079 0.000 1.049 81 K CA 1.603 57.918 56.287 0.046 0.000 0.931 81 K CB -0.066 32.452 32.500 0.030 0.000 0.714 81 K HN 0.246 nan 8.250 nan 0.000 0.440 82 D N -0.100 120.352 120.400 0.087 0.000 2.178 82 D HA -0.120 4.525 4.640 0.007 0.000 0.202 82 D C 1.901 178.369 176.300 0.279 0.000 0.974 82 D CA 1.371 55.476 54.000 0.174 0.000 0.841 82 D CB -0.244 40.658 40.800 0.170 0.000 0.953 82 D HN 0.199 nan 8.370 nan 0.000 0.478 83 S N 0.279 116.103 115.700 0.206 0.000 2.469 83 S HA -0.163 4.311 4.470 0.007 0.000 0.238 83 S C 1.894 176.741 174.600 0.412 0.000 0.998 83 S CA 0.556 58.946 58.200 0.316 0.000 0.957 83 S CB -0.109 63.143 63.200 0.088 0.000 0.764 83 S HN 0.147 nan 8.310 nan 0.000 0.514 84 R N 1.962 122.618 120.500 0.260 0.000 2.070 84 R HA -0.025 4.319 4.340 0.007 0.000 0.233 84 R C 1.723 178.124 176.300 0.169 0.000 1.137 84 R CA 1.852 58.071 56.100 0.198 0.000 0.945 84 R CB -0.379 29.997 30.300 0.126 0.000 0.845 84 R HN 0.485 nan 8.270 nan 0.000 0.430 85 N N -0.428 118.359 118.700 0.145 0.000 2.512 85 N HA -0.130 4.614 4.740 0.007 0.000 0.183 85 N C 0.570 176.050 175.510 -0.051 0.000 1.073 85 N CA 0.840 53.906 53.050 0.027 0.000 0.911 85 N CB 0.107 38.573 38.487 -0.035 0.000 0.964 85 N HN 0.363 nan 8.380 nan 0.000 0.447 86 Y N -0.003 120.370 120.300 0.121 0.000 2.466 86 Y HA 0.232 4.787 4.550 0.009 0.000 0.272 86 Y C 1.646 177.543 175.900 -0.006 0.000 1.169 86 Y CA 0.154 58.321 58.100 0.110 0.000 1.285 86 Y CB 0.302 38.896 38.460 0.222 0.000 1.078 86 Y HN 0.103 nan 8.280 nan 0.000 0.523 87 G N -1.586 107.269 108.800 0.091 0.000 2.138 87 G HA2 -0.245 3.720 3.960 0.007 0.000 0.193 87 G HA3 -0.245 3.720 3.960 0.007 0.000 0.193 87 G C -0.461 174.327 174.900 -0.186 0.000 0.998 87 G CA -0.707 44.339 45.100 -0.090 0.000 0.668 87 G HN 0.251 nan 8.290 nan 0.000 0.516 88 W N 1.251 122.597 121.300 0.077 0.000 2.322 88 W HA 0.604 5.266 4.660 0.003 0.000 0.307 88 W C 0.973 177.518 176.519 0.043 0.000 1.220 88 W CA -0.728 56.650 57.345 0.055 0.000 1.210 88 W CB 0.788 30.280 29.460 0.053 0.000 1.223 88 W HN -0.006 nan 8.180 nan 0.000 0.511 89 K N 3.947 124.474 120.400 0.212 0.000 2.715 89 K HA 0.065 4.389 4.320 0.007 0.000 0.248 89 K C -0.047 176.643 176.600 0.150 0.000 1.276 89 K CA -0.460 55.909 56.287 0.136 0.000 1.209 89 K CB -0.272 32.278 32.500 0.082 0.000 1.509 89 K HN 0.168 nan 8.250 nan 0.000 0.261 90 L N 2.415 123.738 121.223 0.167 0.000 2.540 90 L HA -0.049 4.295 4.340 0.007 0.000 0.276 90 L C 0.895 177.814 176.870 0.082 0.000 1.212 90 L CA 0.350 55.260 54.840 0.116 0.000 0.893 90 L CB -0.025 42.099 42.059 0.108 0.000 1.138 90 L HN 0.480 nan 8.230 nan 0.000 0.491 91 E N 3.183 123.421 120.200 0.065 0.000 2.563 91 E HA -0.089 4.265 4.350 0.007 0.000 0.260 91 E C 0.529 177.158 176.600 0.048 0.000 1.391 91 E CA 0.585 57.015 56.400 0.050 0.000 1.079 91 E CB 0.260 29.985 29.700 0.042 0.000 0.984 91 E HN 0.679 nan 8.360 nan 0.000 0.563 92 D N -0.911 119.513 120.400 0.040 0.000 2.110 92 D HA 0.007 4.651 4.640 0.007 0.000 0.202 92 D C -0.261 176.062 176.300 0.038 0.000 0.975 92 D CA 1.354 55.376 54.000 0.038 0.000 0.839 92 D CB 0.205 41.023 40.800 0.031 0.000 0.996 92 D HN 0.526 nan 8.370 nan 0.000 0.464 93 T N 0.531 115.107 114.554 0.037 0.000 2.971 93 T HA 0.414 4.768 4.350 0.007 0.000 0.304 93 T C -0.380 174.344 174.700 0.040 0.000 1.038 93 T CA -0.704 61.419 62.100 0.039 0.000 1.007 93 T CB 2.855 71.745 68.868 0.037 0.000 1.055 93 T HN -0.279 nan 8.240 nan 0.000 0.451 94 V N 3.306 123.246 119.914 0.043 0.000 2.481 94 V HA 0.444 4.569 4.120 0.007 0.000 0.286 94 V C 0.329 176.462 176.094 0.064 0.000 1.042 94 V CA -0.786 61.542 62.300 0.046 0.000 0.928 94 V CB 1.479 33.325 31.823 0.040 0.000 0.986 94 V HN 0.719 nan 8.190 nan 0.000 0.462 95 K N 2.375 122.815 120.400 0.066 0.000 2.095 95 K HA 0.434 4.758 4.320 0.007 0.000 0.252 95 K C -0.485 176.192 176.600 0.127 0.000 0.977 95 K CA -0.696 55.646 56.287 0.091 0.000 0.900 95 K CB 0.968 33.509 32.500 0.068 0.000 1.060 95 K HN 0.762 nan 8.250 nan 0.000 0.449 96 H N 1.172 120.280 119.070 0.062 0.000 2.492 96 H HA 0.149 4.709 4.556 0.006 0.000 0.345 96 H C -1.385 174.003 175.328 0.100 0.000 1.136 96 H CA -0.446 55.647 56.048 0.075 0.000 1.202 96 H CB 1.733 31.552 29.762 0.096 0.000 1.524 96 H HN 0.541 nan 8.280 nan 0.000 0.506 97 D N 5.510 125.523 120.400 -0.644 0.000 2.464 97 D HA -0.037 4.608 4.640 0.007 0.000 0.243 97 D C 1.120 177.208 176.300 -0.354 0.000 1.104 97 D CA -0.527 53.281 54.000 -0.322 0.000 0.883 97 D CB 0.009 40.694 40.800 -0.192 0.000 1.050 97 D HN 0.649 nan 8.370 nan 0.000 0.524 98 W N 4.829 126.034 121.300 -0.159 0.000 2.304 98 W HA -0.254 4.409 4.660 0.006 0.000 0.315 98 W C 1.067 177.589 176.519 0.005 0.000 1.233 98 W CA 1.629 58.999 57.345 0.042 0.000 1.261 98 W CB 0.258 29.789 29.460 0.118 0.000 1.150 98 W HN 0.508 nan 8.180 nan 0.000 0.494 99 E N 0.459 120.745 120.200 0.143 0.000 2.031 99 E HA -0.281 4.073 4.350 0.007 0.000 0.193 99 E C 1.908 178.462 176.600 -0.076 0.000 0.994 99 E CA 1.613 58.050 56.400 0.061 0.000 0.800 99 E CB -0.860 28.916 29.700 0.127 0.000 0.752 99 E HN 0.059 nan 8.360 nan 0.000 0.447 100 K N 1.506 121.856 120.400 -0.083 0.000 2.089 100 K HA -0.206 4.118 4.320 0.007 0.000 0.210 100 K C 2.130 178.642 176.600 -0.148 0.000 1.048 100 K CA 1.785 58.009 56.287 -0.105 0.000 0.926 100 K CB -0.378 32.054 32.500 -0.112 0.000 0.714 100 K HN 0.181 nan 8.250 nan 0.000 0.448 101 M N 0.043 119.511 119.600 -0.219 0.000 2.062 101 M HA -0.171 4.313 4.480 0.007 0.000 0.259 101 M C 1.902 178.029 176.300 -0.287 0.000 1.076 101 M CA 2.574 57.739 55.300 -0.225 0.000 1.122 101 M CB -0.550 31.941 32.600 -0.182 0.000 1.312 101 M HN 0.397 nan 8.290 nan 0.000 0.412 102 T N -1.928 112.351 114.554 -0.458 0.000 2.929 102 T HA -0.185 4.169 4.350 0.007 0.000 0.271 102 T C 1.597 176.194 174.700 -0.172 0.000 1.085 102 T CA 1.645 63.515 62.100 -0.383 0.000 1.125 102 T CB -0.654 67.924 68.868 -0.483 0.000 0.874 102 T HN 0.617 nan 8.240 nan 0.000 0.494 103 E N 1.259 121.380 120.200 -0.131 0.000 2.031 103 E HA -0.150 4.204 4.350 0.007 0.000 0.193 103 E C 2.351 178.918 176.600 -0.055 0.000 0.994 103 E CA 1.514 57.877 56.400 -0.062 0.000 0.800 103 E CB -0.228 29.447 29.700 -0.042 0.000 0.752 103 E HN 0.627 nan 8.360 nan 0.000 0.447 104 S N 0.274 115.928 115.700 -0.076 0.000 2.368 104 S HA -0.149 4.325 4.470 0.007 0.000 0.225 104 S C 2.129 176.700 174.600 -0.048 0.000 1.030 104 S CA 1.229 59.394 58.200 -0.059 0.000 0.999 104 S CB -0.312 62.842 63.200 -0.077 0.000 0.844 104 S HN 0.141 nan 8.310 nan 0.000 0.459 105 V N 2.215 122.076 119.914 -0.089 0.000 2.233 105 V HA -0.214 3.910 4.120 0.007 0.000 0.247 105 V C 2.729 178.803 176.094 -0.033 0.000 1.050 105 V CA 1.646 63.894 62.300 -0.087 0.000 1.010 105 V CB -0.817 30.912 31.823 -0.157 0.000 0.637 105 V HN 0.385 nan 8.190 nan 0.000 0.444 106 Q N 0.218 119.998 119.800 -0.034 0.000 2.112 106 Q HA -0.205 4.140 4.340 0.007 0.000 0.206 106 Q C 2.178 178.189 176.000 0.020 0.000 0.987 106 Q CA 1.583 57.386 55.803 0.000 0.000 0.858 106 Q CB -0.905 27.843 28.738 0.018 0.000 0.905 106 Q HN 0.686 nan 8.270 nan 0.000 0.420 107 N N -0.044 118.669 118.700 0.021 0.000 2.137 107 N HA -0.204 4.541 4.740 0.007 0.000 0.190 107 N C 1.730 177.271 175.510 0.053 0.000 1.017 107 N CA 1.303 54.374 53.050 0.036 0.000 0.859 107 N CB -0.164 38.337 38.487 0.025 0.000 1.002 107 N HN 0.382 nan 8.380 nan 0.000 0.428 108 H N 0.892 119.940 119.070 -0.036 0.000 2.372 108 H HA 0.165 4.726 4.556 0.008 0.000 0.301 108 H C 2.160 177.472 175.328 -0.026 0.000 1.065 108 H CA 0.801 56.825 56.048 -0.041 0.000 1.364 108 H CB -0.095 29.624 29.762 -0.072 0.000 1.406 108 H HN 0.082 nan 8.280 nan 0.000 0.521 109 I N 0.048 120.569 120.570 -0.082 0.000 2.091 109 I HA -0.269 3.905 4.170 0.007 0.000 0.239 109 I C 2.766 178.834 176.117 -0.081 0.000 1.061 109 I CA 1.431 62.666 61.300 -0.109 0.000 1.317 109 I CB -0.841 37.123 38.000 -0.061 0.000 1.031 109 I HN 0.489 nan 8.210 nan 0.000 0.401 110 G N 0.737 109.535 108.800 -0.004 0.000 2.574 110 G HA2 -0.408 3.557 3.960 0.007 0.000 0.220 110 G HA3 -0.408 3.557 3.960 0.007 0.000 0.220 110 G C 1.754 176.725 174.900 0.120 0.000 1.173 110 G CA 1.664 46.815 45.100 0.085 0.000 0.772 110 G HN 0.532 nan 8.290 nan 0.000 0.585 111 S N 0.248 115.960 115.700 0.021 0.000 2.423 111 S HA 0.074 4.548 4.470 0.007 0.000 0.231 111 S C 2.352 176.914 174.600 -0.063 0.000 1.014 111 S CA 1.178 59.386 58.200 0.013 0.000 0.965 111 S CB -0.258 62.907 63.200 -0.059 0.000 0.785 111 S HN 0.344 nan 8.310 nan 0.000 0.495 112 L N 1.403 122.522 121.223 -0.174 0.000 2.044 112 L HA -0.046 4.299 4.340 0.007 0.000 0.205 112 L C 2.522 179.408 176.870 0.026 0.000 1.075 112 L CA 1.445 56.197 54.840 -0.148 0.000 0.747 112 L CB -1.018 40.957 42.059 -0.140 0.000 0.903 112 L HN 0.381 nan 8.230 nan 0.000 0.435 113 N N -0.375 118.334 118.700 0.016 0.000 2.027 113 N HA -0.277 4.467 4.740 0.007 0.000 0.200 113 N C 1.617 177.051 175.510 -0.127 0.000 1.042 113 N CA 2.115 55.126 53.050 -0.065 0.000 0.871 113 N CB -0.339 38.031 38.487 -0.195 0.000 1.063 113 N HN 0.262 nan 8.380 nan 0.000 0.438 114 W N 0.812 122.109 121.300 -0.006 0.000 2.392 114 W HA -0.002 4.662 4.660 0.007 0.000 0.279 114 W C 2.518 179.005 176.519 -0.053 0.000 1.225 114 W CA 0.785 58.117 57.345 -0.020 0.000 1.233 114 W CB -0.551 28.894 29.460 -0.025 0.000 1.122 114 W HN 0.180 nan 8.180 nan 0.000 0.561 115 G N -0.879 107.967 108.800 0.076 0.000 2.402 115 G HA2 -0.288 3.677 3.960 0.007 0.000 0.216 115 G HA3 -0.288 3.677 3.960 0.007 0.000 0.216 115 G C 1.048 175.868 174.900 -0.134 0.000 1.162 115 G CA 0.896 45.943 45.100 -0.088 0.000 0.777 115 G HN 0.228 nan 8.290 nan 0.000 0.539 116 Y N 0.221 120.475 120.300 -0.077 0.000 2.220 116 Y HA 0.062 4.616 4.550 0.007 0.000 0.291 116 Y C 2.906 178.710 175.900 -0.161 0.000 1.129 116 Y CA 1.214 59.236 58.100 -0.129 0.000 1.161 116 Y CB -0.261 38.091 38.460 -0.180 0.000 0.997 116 Y HN 0.071 nan 8.280 nan 0.000 0.522 117 R N -0.191 120.292 120.500 -0.027 0.000 2.105 117 R HA -0.142 4.202 4.340 0.007 0.000 0.239 117 R C 1.991 178.324 176.300 0.055 0.000 1.135 117 R CA 1.487 57.540 56.100 -0.078 0.000 0.967 117 R CB -0.435 29.794 30.300 -0.120 0.000 0.861 117 R HN 0.188 nan 8.270 nan 0.000 0.442 118 V N 0.519 120.491 119.914 0.096 0.000 2.323 118 V HA -0.174 3.951 4.120 0.007 0.000 0.244 118 V C 2.383 178.498 176.094 0.035 0.000 1.041 118 V CA 1.831 64.182 62.300 0.085 0.000 1.025 118 V CB -0.600 31.269 31.823 0.076 0.000 0.656 118 V HN 0.538 nan 8.190 nan 0.000 0.451 119 A N -0.290 122.533 122.820 0.005 0.000 1.940 119 A HA -0.193 4.132 4.320 0.007 0.000 0.219 119 A C 2.209 179.799 177.584 0.010 0.000 1.176 119 A CA 1.887 53.919 52.037 -0.007 0.000 0.631 119 A CB -0.543 18.440 19.000 -0.029 0.000 0.814 119 A HN 0.514 nan 8.150 nan 0.000 0.446 120 L N -1.506 119.725 121.223 0.014 0.000 2.056 120 L HA -0.138 4.206 4.340 0.007 0.000 0.207 120 L C 2.817 179.706 176.870 0.031 0.000 1.078 120 L CA 1.561 56.407 54.840 0.010 0.000 0.749 120 L CB -0.508 41.540 42.059 -0.019 0.000 0.901 120 L HN 0.457 nan 8.230 nan 0.000 0.433 121 R N 0.210 120.739 120.500 0.048 0.000 2.070 121 R HA -0.173 4.172 4.340 0.007 0.000 0.233 121 R C 2.248 178.571 176.300 0.038 0.000 1.137 121 R CA 1.441 57.577 56.100 0.059 0.000 0.945 121 R CB -0.007 30.339 30.300 0.077 0.000 0.845 121 R HN 0.271 nan 8.270 nan 0.000 0.430 122 E N 0.788 121.004 120.200 0.026 0.000 2.085 122 E HA -0.180 4.174 4.350 0.007 0.000 0.194 122 E C 1.659 178.262 176.600 0.005 0.000 0.994 122 E CA 1.204 57.611 56.400 0.012 0.000 0.801 122 E CB -0.050 29.651 29.700 0.001 0.000 0.743 122 E HN 0.263 nan 8.360 nan 0.000 0.453 123 K N 0.551 120.952 120.400 0.003 0.000 2.487 123 K HA 0.045 4.370 4.320 0.007 0.000 0.192 123 K C 0.517 177.120 176.600 0.004 0.000 1.027 123 K CA 0.019 56.303 56.287 -0.005 0.000 1.054 123 K CB 0.271 32.764 32.500 -0.011 0.000 0.824 123 K HN 0.112 nan 8.250 nan 0.000 0.510 124 K N -0.201 120.210 120.400 0.018 0.000 3.391 124 K HA -0.121 4.203 4.320 0.007 0.000 0.307 124 K C -0.421 176.204 176.600 0.041 0.000 1.304 124 K CA 0.282 56.588 56.287 0.031 0.000 0.904 124 K CB -1.530 30.986 32.500 0.026 0.000 1.293 124 K HN -0.069 nan 8.250 nan 0.000 0.470 125 V N 1.446 121.378 119.914 0.030 0.000 2.715 125 V HA 0.092 4.216 4.120 0.007 0.000 0.299 125 V C 0.909 177.029 176.094 0.044 0.000 1.054 125 V CA -0.412 61.901 62.300 0.022 0.000 1.077 125 V CB 1.551 33.370 31.823 -0.008 0.000 0.972 125 V HN 0.003 nan 8.190 nan 0.000 0.484 126 V N 5.201 125.133 119.914 0.030 0.000 2.432 126 V HA 0.170 4.295 4.120 0.007 0.000 0.271 126 V C -0.396 175.712 176.094 0.023 0.000 1.046 126 V CA -0.371 61.954 62.300 0.041 0.000 0.945 126 V CB 0.584 32.452 31.823 0.074 0.000 0.992 126 V HN 0.712 nan 8.190 nan 0.000 0.471 127 Y N 4.601 124.860 120.300 -0.068 0.000 2.330 127 Y HA 0.664 5.218 4.550 0.007 0.000 0.336 127 Y C -0.181 175.674 175.900 -0.075 0.000 1.036 127 Y CA -1.411 56.637 58.100 -0.086 0.000 1.125 127 Y CB 1.549 39.976 38.460 -0.056 0.000 1.194 127 Y HN 0.687 nan 8.280 nan 0.000 0.469 128 E N 4.713 124.628 120.200 -0.475 0.000 2.255 128 E HA 0.193 4.547 4.350 0.007 0.000 0.256 128 E C -1.114 175.115 176.600 -0.618 0.000 0.887 128 E CA -0.320 55.777 56.400 -0.505 0.000 0.782 128 E CB 0.518 30.044 29.700 -0.291 0.000 1.214 128 E HN 0.721 nan 8.360 nan 0.000 0.417 129 N N 3.419 121.698 118.700 -0.701 0.000 2.895 129 N HA 0.342 5.086 4.740 0.007 0.000 0.277 129 N C -1.213 174.330 175.510 0.055 0.000 1.185 129 N CA 0.168 53.012 53.050 -0.343 0.000 1.106 129 N CB 0.022 38.334 38.487 -0.291 0.000 1.422 129 N HN 0.398 nan 8.380 nan 0.000 0.521 130 A N 2.649 125.537 122.820 0.113 0.000 2.606 130 A HA 0.248 4.573 4.320 0.007 0.000 0.293 130 A C -1.769 175.856 177.584 0.069 0.000 1.082 130 A CA -0.647 51.471 52.037 0.136 0.000 0.685 130 A CB 0.769 19.780 19.000 0.019 0.000 1.284 130 A HN 0.570 nan 8.150 nan 0.000 0.408 131 Y N 1.174 121.302 120.300 -0.288 0.000 2.402 131 Y HA 0.440 4.994 4.550 0.007 0.000 0.333 131 Y C 0.921 176.733 175.900 -0.147 0.000 1.076 131 Y CA 0.984 58.933 58.100 -0.252 0.000 1.299 131 Y CB 0.819 38.995 38.460 -0.473 0.000 1.197 131 Y HN 0.797 nan 8.280 nan 0.000 0.517 132 G N 6.187 114.759 108.800 -0.381 0.000 2.332 132 G HA2 0.423 4.387 3.960 0.007 0.000 0.310 132 G HA3 0.423 4.387 3.960 0.007 0.000 0.310 132 G C -1.440 173.307 174.900 -0.255 0.000 1.123 132 G CA -0.757 44.188 45.100 -0.258 0.000 0.873 132 G HN 0.595 nan 8.290 nan 0.000 0.460 133 K N 2.303 122.639 120.400 -0.108 0.000 2.535 133 K HA 0.334 4.658 4.320 0.007 0.000 0.250 133 K C -1.087 175.485 176.600 -0.047 0.000 0.948 133 K CA -0.757 55.518 56.287 -0.019 0.000 0.796 133 K CB 1.441 34.017 32.500 0.127 0.000 1.216 133 K HN 0.300 nan 8.250 nan 0.000 0.432 134 F N 4.306 124.253 119.950 -0.006 0.000 2.572 134 F HA 0.060 4.591 4.527 0.007 0.000 0.370 134 F C 1.603 177.397 175.800 -0.010 0.000 1.103 134 F CA 0.237 58.207 58.000 -0.050 0.000 1.286 134 F CB 0.472 39.399 39.000 -0.120 0.000 1.105 134 F HN 0.500 nan 8.300 nan 0.000 0.583 135 I N -0.672 120.031 120.570 0.222 0.000 4.312 135 I HA 0.628 4.802 4.170 0.007 0.000 0.324 135 I C 0.715 176.897 176.117 0.109 0.000 1.298 135 I CA 0.126 61.507 61.300 0.136 0.000 1.231 135 I CB 0.394 38.459 38.000 0.108 0.000 1.152 135 I HN 0.520 nan 8.210 nan 0.000 0.421 136 G N 1.268 110.141 108.800 0.122 0.000 2.451 136 G HA2 0.401 4.366 3.960 0.007 0.000 0.292 136 G HA3 0.401 4.366 3.960 0.007 0.000 0.292 136 G C -3.280 171.678 174.900 0.096 0.000 1.427 136 G CA -0.916 44.234 45.100 0.084 0.000 0.792 136 G HN -0.217 nan 8.290 nan 0.000 0.498 137 P HA 0.073 nan 4.420 nan 0.000 0.261 137 P C 0.142 177.585 177.300 0.238 0.000 1.183 137 P CA 0.884 64.093 63.100 0.182 0.000 0.761 137 P CB -0.126 31.684 31.700 0.183 0.000 0.785 138 H N -0.853 118.203 119.070 -0.023 0.000 3.047 138 H HA -0.176 4.385 4.556 0.007 0.000 0.263 138 H C -0.131 175.351 175.328 0.257 0.000 1.168 138 H CA 1.038 57.102 56.048 0.027 0.000 1.152 138 H CB -1.194 28.416 29.762 -0.255 0.000 1.278 138 H HN 0.529 nan 8.280 nan 0.000 0.339 139 K N 0.702 121.288 120.400 0.309 0.000 2.507 139 K HA 0.623 4.947 4.320 0.007 0.000 0.252 139 K C -0.669 176.109 176.600 0.297 0.000 0.943 139 K CA -0.397 56.080 56.287 0.317 0.000 0.808 139 K CB 2.554 35.188 32.500 0.222 0.000 1.142 139 K HN 0.099 nan 8.250 nan 0.000 0.426 140 I N 2.877 123.644 120.570 0.327 0.000 2.646 140 I HA 0.417 4.591 4.170 0.007 0.000 0.299 140 I C -1.107 175.125 176.117 0.192 0.000 1.036 140 I CA -1.026 60.392 61.300 0.197 0.000 1.074 140 I CB 1.722 39.821 38.000 0.165 0.000 1.258 140 I HN 0.606 nan 8.210 nan 0.000 0.430 141 M N 6.554 126.223 119.600 0.115 0.000 2.180 141 M HA 0.532 5.016 4.480 0.007 0.000 0.350 141 M C -0.892 175.469 176.300 0.102 0.000 1.125 141 M CA -0.601 54.766 55.300 0.112 0.000 1.031 141 M CB 1.450 34.096 32.600 0.076 0.000 1.623 141 M HN 0.702 nan 8.290 nan 0.000 0.451 142 A N 4.018 126.928 122.820 0.150 0.000 2.412 142 A HA 0.455 4.779 4.320 0.007 0.000 0.334 142 A C -0.242 177.381 177.584 0.064 0.000 1.419 142 A CA -0.481 51.626 52.037 0.117 0.000 0.930 142 A CB -0.174 18.960 19.000 0.223 0.000 1.149 142 A HN 0.770 nan 8.150 nan 0.000 0.515 143 T N 3.793 118.354 114.554 0.011 0.000 2.743 143 T HA 0.156 4.510 4.350 0.007 0.000 0.290 143 T C 0.871 175.504 174.700 -0.112 0.000 0.908 143 T CA -0.271 61.798 62.100 -0.053 0.000 1.092 143 T CB -0.439 68.370 68.868 -0.100 0.000 0.882 143 T HN 0.875 nan 8.240 nan 0.000 0.531 144 N N 3.238 121.913 118.700 -0.041 0.000 2.294 144 N HA 0.016 4.760 4.740 0.007 0.000 0.248 144 N C 1.249 176.767 175.510 0.013 0.000 1.300 144 N CA -0.541 52.511 53.050 0.002 0.000 0.925 144 N CB 0.189 38.700 38.487 0.040 0.000 1.188 144 N HN 0.500 nan 8.380 nan 0.000 0.512 145 N N -0.160 118.648 118.700 0.179 0.000 2.149 145 N HA -0.175 4.569 4.740 0.007 0.000 0.188 145 N C 0.932 176.526 175.510 0.139 0.000 1.019 145 N CA 1.064 54.302 53.050 0.314 0.000 0.857 145 N CB 0.019 38.676 38.487 0.284 0.000 0.997 145 N HN 0.543 nan 8.380 nan 0.000 0.426 146 K N -0.962 119.482 120.400 0.073 0.000 2.262 146 K HA 0.052 4.377 4.320 0.007 0.000 0.200 146 K C 0.957 177.565 176.600 0.013 0.000 1.049 146 K CA 0.821 57.133 56.287 0.041 0.000 0.979 146 K CB 0.375 32.895 32.500 0.034 0.000 0.773 146 K HN 0.459 nan 8.250 nan 0.000 0.474 147 G N 0.799 109.596 108.800 -0.004 0.000 2.813 147 G HA2 -0.140 3.824 3.960 0.007 0.000 0.194 147 G HA3 -0.140 3.824 3.960 0.007 0.000 0.194 147 G C -0.568 174.319 174.900 -0.020 0.000 1.010 147 G CA -0.656 44.429 45.100 -0.025 0.000 0.771 147 G HN -0.012 nan 8.290 nan 0.000 0.485 148 K N 1.831 122.228 120.400 -0.005 0.000 2.414 148 K HA 0.406 4.730 4.320 0.007 0.000 0.272 148 K C -0.049 176.552 176.600 0.001 0.000 0.993 148 K CA 0.389 56.676 56.287 -0.000 0.000 0.964 148 K CB 0.906 33.412 32.500 0.009 0.000 0.925 148 K HN 0.647 nan 8.250 nan 0.000 0.487 149 E N 1.366 121.567 120.200 0.002 0.000 2.212 149 E HA 0.420 4.774 4.350 0.007 0.000 0.268 149 E C -0.822 175.781 176.600 0.006 0.000 0.902 149 E CA -0.949 55.458 56.400 0.011 0.000 0.779 149 E CB 2.507 32.211 29.700 0.007 0.000 1.172 149 E HN 0.350 nan 8.360 nan 0.000 0.409 150 K N 1.148 121.559 120.400 0.019 0.000 2.385 150 K HA 0.521 4.845 4.320 0.007 0.000 0.248 150 K C -1.555 174.987 176.600 -0.097 0.000 0.955 150 K CA -0.766 55.471 56.287 -0.084 0.000 0.816 150 K CB 1.916 34.331 32.500 -0.141 0.000 1.250 150 K HN 0.297 nan 8.250 nan 0.000 0.434 151 V N 4.222 124.019 119.914 -0.195 0.000 2.417 151 V HA 0.416 4.540 4.120 0.007 0.000 0.291 151 V C -1.218 174.776 176.094 -0.168 0.000 1.024 151 V CA -0.563 61.697 62.300 -0.067 0.000 0.861 151 V CB 0.793 32.622 31.823 0.009 0.000 0.985 151 V HN 0.646 nan 8.190 nan 0.000 0.436 152 Y N 2.073 122.473 120.300 0.167 0.000 2.549 152 Y HA 0.708 5.262 4.550 0.007 0.000 0.339 152 Y C 0.592 176.668 175.900 0.292 0.000 1.053 152 Y CA -0.639 57.604 58.100 0.238 0.000 1.105 152 Y CB 2.266 40.888 38.460 0.270 0.000 1.258 152 Y HN 0.655 nan 8.280 nan 0.000 0.478 153 S N 0.763 116.761 115.700 0.495 0.000 2.634 153 S HA 0.991 5.465 4.470 0.007 0.000 0.296 153 S C -1.050 173.799 174.600 0.415 0.000 1.104 153 S CA -0.549 57.930 58.200 0.466 0.000 0.920 153 S CB 2.131 65.593 63.200 0.437 0.000 1.111 153 S HN 1.157 nan 8.310 nan 0.000 0.493 154 A N 0.419 123.394 122.820 0.259 0.000 2.594 154 A HA 0.610 4.935 4.320 0.007 0.000 0.296 154 A C 0.308 177.733 177.584 -0.266 0.000 1.061 154 A CA -0.431 51.621 52.037 0.025 0.000 0.689 154 A CB 0.978 19.809 19.000 -0.282 0.000 1.280 154 A HN 0.945 nan 8.150 nan 0.000 0.406 155 E N 0.336 120.412 120.200 -0.207 0.000 2.077 155 E HA -0.077 4.277 4.350 0.007 0.000 0.193 155 E C 0.477 177.109 176.600 0.053 0.000 0.989 155 E CA 1.016 57.334 56.400 -0.136 0.000 0.800 155 E CB 0.127 29.986 29.700 0.265 0.000 0.746 155 E HN 0.559 nan 8.360 nan 0.000 0.452 156 R N -1.104 119.486 120.500 0.149 0.000 2.854 156 R HA 0.445 4.789 4.340 0.007 0.000 0.271 156 R C -1.404 175.024 176.300 0.212 0.000 0.994 156 R CA -0.700 55.592 56.100 0.319 0.000 0.945 156 R CB 1.415 31.926 30.300 0.353 0.000 1.194 156 R HN -0.099 nan 8.270 nan 0.000 0.476 157 F N 1.043 121.150 119.950 0.262 0.000 2.565 157 F HA 0.425 4.956 4.527 0.007 0.000 0.313 157 F C -0.781 175.157 175.800 0.231 0.000 1.091 157 F CA -0.908 57.225 58.000 0.222 0.000 0.915 157 F CB 1.780 40.966 39.000 0.311 0.000 1.208 157 F HN 0.138 nan 8.300 nan 0.000 0.453 158 L N 4.860 126.257 121.223 0.290 0.000 2.319 158 L HA 0.598 4.942 4.340 0.007 0.000 0.281 158 L C -0.866 176.117 176.870 0.188 0.000 1.005 158 L CA -0.509 54.472 54.840 0.234 0.000 0.828 158 L CB 0.824 42.961 42.059 0.130 0.000 1.227 158 L HN 0.430 nan 8.230 nan 0.000 0.415 159 I N 5.564 126.248 120.570 0.190 0.000 2.337 159 I HA 0.484 4.658 4.170 0.007 0.000 0.291 159 I C 0.425 176.592 176.117 0.085 0.000 1.046 159 I CA -0.013 61.364 61.300 0.128 0.000 1.324 159 I CB 1.113 39.194 38.000 0.135 0.000 1.409 159 I HN 0.810 nan 8.210 nan 0.000 0.494 160 A N 3.862 126.710 122.820 0.046 0.000 3.410 160 A HA 0.344 4.668 4.320 0.007 0.000 0.276 160 A C 0.645 178.240 177.584 0.018 0.000 0.995 160 A CA -0.402 51.656 52.037 0.035 0.000 0.934 160 A CB -0.170 18.844 19.000 0.024 0.000 1.191 160 A HN 0.743 nan 8.150 nan 0.000 0.511 161 T N -2.918 111.651 114.554 0.025 0.000 3.022 161 T HA 0.471 4.826 4.350 0.007 0.000 0.250 161 T C 1.350 176.081 174.700 0.052 0.000 1.060 161 T CA 0.979 63.089 62.100 0.017 0.000 1.013 161 T CB -0.045 68.821 68.868 -0.003 0.000 0.982 161 T HN 2.087 nan 8.240 nan 0.000 0.508 162 G N 1.660 110.496 108.800 0.061 0.000 2.601 162 G HA2 -0.165 3.799 3.960 0.007 0.000 0.261 162 G HA3 -0.165 3.799 3.960 0.007 0.000 0.261 162 G C -0.665 174.290 174.900 0.091 0.000 1.289 162 G CA 0.098 45.245 45.100 0.078 0.000 0.920 162 G HN 0.696 nan 8.290 nan 0.000 0.571 163 E N -0.495 119.769 120.200 0.106 0.000 2.431 163 E HA 0.810 5.164 4.350 0.007 0.000 0.268 163 E C -0.252 176.428 176.600 0.134 0.000 0.953 163 E CA -1.168 55.298 56.400 0.110 0.000 0.810 163 E CB 1.612 31.370 29.700 0.097 0.000 1.369 163 E HN 0.504 nan 8.360 nan 0.000 0.440 164 R N 0.215 120.793 120.500 0.130 0.000 2.774 164 R HA 0.430 4.774 4.340 0.007 0.000 0.272 164 R C -2.823 173.544 176.300 0.112 0.000 1.000 164 R CA -2.449 53.741 56.100 0.151 0.000 0.906 164 R CB 0.893 31.299 30.300 0.178 0.000 1.227 164 R HN 0.325 nan 8.270 nan 0.000 0.468 165 P HA 0.075 nan 4.420 nan 0.000 0.265 165 P C -0.317 176.989 177.300 0.010 0.000 1.193 165 P CA 0.057 63.160 63.100 0.005 0.000 0.765 165 P CB 0.577 32.239 31.700 -0.062 0.000 0.823 166 R N 3.102 123.591 120.500 -0.019 0.000 2.404 166 R HA 0.327 4.671 4.340 0.007 0.000 0.291 166 R C -0.480 175.789 176.300 -0.051 0.000 1.025 166 R CA -0.387 55.737 56.100 0.040 0.000 0.991 166 R CB 0.311 30.636 30.300 0.042 0.000 1.053 166 R HN 0.378 nan 8.270 nan 0.000 0.479 167 Y N 2.028 122.341 120.300 0.021 0.000 2.480 167 Y HA 0.299 4.853 4.550 0.007 0.000 0.323 167 Y C 0.428 176.337 175.900 0.014 0.000 1.267 167 Y CA -0.561 57.548 58.100 0.015 0.000 1.336 167 Y CB 0.931 39.399 38.460 0.014 0.000 1.361 167 Y HN 0.338 nan 8.280 nan 0.000 0.518 168 L N 0.529 121.865 121.223 0.188 0.000 2.418 168 L HA 0.321 4.665 4.340 0.007 0.000 0.265 168 L C 1.289 178.224 176.870 0.109 0.000 1.143 168 L CA -0.356 54.552 54.840 0.113 0.000 0.809 168 L CB 0.560 42.673 42.059 0.089 0.000 1.124 168 L HN 0.918 nan 8.230 nan 0.000 0.456 169 G N 2.841 111.685 108.800 0.073 0.000 3.318 169 G HA2 0.162 4.126 3.960 0.007 0.000 0.230 169 G HA3 0.162 4.126 3.960 0.007 0.000 0.230 169 G C 0.257 175.184 174.900 0.044 0.000 1.317 169 G CA -0.057 45.074 45.100 0.052 0.000 1.197 169 G HN 0.554 nan 8.290 nan 0.000 0.514 170 I N -3.201 117.403 120.570 0.057 0.000 2.982 170 I HA 0.777 4.951 4.170 0.007 0.000 0.312 170 I C -2.598 173.546 176.117 0.045 0.000 1.041 170 I CA -3.233 58.098 61.300 0.052 0.000 1.053 170 I CB 2.556 40.594 38.000 0.063 0.000 1.248 170 I HN -0.232 nan 8.210 nan 0.000 0.471 171 P HA 0.370 nan 4.420 nan 0.000 0.287 171 P C 0.354 177.693 177.300 0.066 0.000 1.270 171 P CA 0.255 63.376 63.100 0.034 0.000 0.844 171 P CB 1.712 33.433 31.700 0.035 0.000 1.068 172 G N 2.817 111.636 108.800 0.031 0.000 2.299 172 G HA2 -0.290 3.674 3.960 0.007 0.000 0.237 172 G HA3 -0.290 3.674 3.960 0.007 0.000 0.237 172 G C 0.878 175.806 174.900 0.047 0.000 1.027 172 G CA 0.682 45.836 45.100 0.089 0.000 0.619 172 G HN 0.609 nan 8.290 nan 0.000 0.513 173 D N 1.133 121.578 120.400 0.075 0.000 2.123 173 D HA -0.085 4.559 4.640 0.007 0.000 0.196 173 D C 1.961 178.345 176.300 0.139 0.000 0.992 173 D CA 1.830 55.919 54.000 0.148 0.000 0.833 173 D CB -0.489 40.427 40.800 0.194 0.000 0.954 173 D HN 0.520 nan 8.370 nan 0.000 0.455 174 K N 0.011 120.342 120.400 -0.116 0.000 2.116 174 K HA -0.049 4.275 4.320 0.007 0.000 0.203 174 K C 2.103 178.592 176.600 -0.185 0.000 1.052 174 K CA 1.188 57.274 56.287 -0.336 0.000 0.952 174 K CB 0.064 32.244 32.500 -0.533 0.000 0.729 174 K HN 0.407 nan 8.250 nan 0.000 0.446 175 E N -0.320 119.709 120.200 -0.285 0.000 2.318 175 E HA -0.112 4.242 4.350 0.007 0.000 0.193 175 E C 0.840 177.254 176.600 -0.311 0.000 0.998 175 E CA 0.993 57.154 56.400 -0.398 0.000 0.859 175 E CB 0.037 29.338 29.700 -0.664 0.000 0.812 175 E HN 0.361 nan 8.360 nan 0.000 0.492 176 Y N 0.285 120.622 120.300 0.062 0.000 2.430 176 Y HA 0.288 4.843 4.550 0.007 0.000 0.254 176 Y C 1.094 177.046 175.900 0.087 0.000 1.088 176 Y CA -1.327 56.814 58.100 0.068 0.000 1.267 176 Y CB 0.211 38.703 38.460 0.053 0.000 1.204 176 Y HN -0.010 nan 8.280 nan 0.000 0.515 177 C N 1.566 121.006 119.300 0.233 0.000 2.401 177 C HA 0.738 5.203 4.460 0.007 0.000 0.356 177 C C 0.423 175.510 174.990 0.161 0.000 1.192 177 C CA -1.170 57.954 59.018 0.177 0.000 2.028 177 C CB 0.800 28.634 27.740 0.156 0.000 2.344 177 C HN 0.306 nan 8.230 nan 0.000 0.525 178 I N 0.349 120.960 120.570 0.068 0.000 2.693 178 I HA 0.785 4.959 4.170 0.007 0.000 0.303 178 I C 0.141 176.216 176.117 -0.070 0.000 1.025 178 I CA -0.078 61.240 61.300 0.030 0.000 1.086 178 I CB 1.773 39.770 38.000 -0.005 0.000 1.268 178 I HN 0.699 nan 8.210 nan 0.000 0.440 179 S N 1.827 117.475 115.700 -0.086 0.000 2.748 179 S HA 0.329 4.803 4.470 0.007 0.000 0.299 179 S C 1.219 175.730 174.600 -0.147 0.000 1.119 179 S CA 0.010 58.115 58.200 -0.159 0.000 0.997 179 S CB 1.090 64.184 63.200 -0.175 0.000 1.223 179 S HN 0.914 nan 8.310 nan 0.000 0.541 180 S N 0.452 116.070 115.700 -0.136 0.000 2.370 180 S HA -0.200 4.274 4.470 0.007 0.000 0.226 180 S C 1.136 175.650 174.600 -0.143 0.000 1.033 180 S CA 1.720 59.820 58.200 -0.166 0.000 1.011 180 S CB -1.202 61.998 63.200 0.001 0.000 0.852 180 S HN 0.675 nan 8.310 nan 0.000 0.457 181 D N 1.732 122.126 120.400 -0.010 0.000 2.265 181 D HA -0.050 4.594 4.640 0.007 0.000 0.208 181 D C 1.450 177.803 176.300 0.089 0.000 0.977 181 D CA 1.218 55.254 54.000 0.060 0.000 0.871 181 D CB -0.265 40.710 40.800 0.292 0.000 0.925 181 D HN 0.595 nan 8.370 nan 0.000 0.485 182 D N -0.670 119.753 120.400 0.038 0.000 2.431 182 D HA -0.026 4.618 4.640 0.007 0.000 0.235 182 D C 2.156 178.451 176.300 -0.007 0.000 0.980 182 D CA -0.156 53.884 54.000 0.066 0.000 0.912 182 D CB -0.041 40.803 40.800 0.072 0.000 1.056 182 D HN 0.083 nan 8.370 nan 0.000 0.494 183 L N 0.996 122.127 121.223 -0.153 0.000 2.051 183 L HA -0.200 4.145 4.340 0.007 0.000 0.214 183 L C 1.666 178.547 176.870 0.018 0.000 1.076 183 L CA 1.708 56.445 54.840 -0.171 0.000 0.758 183 L CB -0.754 41.056 42.059 -0.415 0.000 0.890 183 L HN -0.122 nan 8.230 nan 0.000 0.433 184 F N -0.697 119.343 119.950 0.150 0.000 2.802 184 F HA 0.059 4.590 4.527 0.006 0.000 0.300 184 F C 2.084 177.909 175.800 0.042 0.000 1.168 184 F CA 0.660 58.704 58.000 0.073 0.000 1.433 184 F CB -0.926 38.050 39.000 -0.040 0.000 1.115 184 F HN 0.371 nan 8.300 nan 0.000 0.582 185 S N -1.582 114.250 115.700 0.220 0.000 2.819 185 S HA 0.241 4.715 4.470 0.007 0.000 0.249 185 S C 0.109 174.815 174.600 0.176 0.000 1.030 185 S CA -0.436 57.868 58.200 0.173 0.000 1.052 185 S CB -0.508 62.789 63.200 0.161 0.000 1.017 185 S HN 0.013 nan 8.310 nan 0.000 0.576 186 L N 3.664 125.011 121.223 0.207 0.000 2.700 186 L HA 0.210 4.554 4.340 0.007 0.000 0.276 186 L C -1.956 174.971 176.870 0.094 0.000 1.200 186 L CA -0.891 53.956 54.840 0.012 0.000 0.951 186 L CB 0.346 42.314 42.059 -0.153 0.000 1.226 186 L HN 0.058 nan 8.230 nan 0.000 0.489 187 P HA 0.022 nan 4.420 nan 0.000 0.247 187 P C -1.584 175.844 177.300 0.214 0.000 1.225 187 P CA 0.597 63.778 63.100 0.135 0.000 0.768 187 P CB -0.141 31.679 31.700 0.200 0.000 1.020 188 Y N -4.619 115.780 120.300 0.165 0.000 2.597 188 Y HA 0.475 5.029 4.550 0.007 0.000 0.340 188 Y C -0.292 175.443 175.900 -0.275 0.000 1.097 188 Y CA -2.331 55.801 58.100 0.054 0.000 1.037 188 Y CB 0.037 38.498 38.460 0.001 0.000 1.305 188 Y HN -0.317 nan 8.280 nan 0.000 0.463 189 C N 4.290 123.520 119.300 -0.116 0.000 2.523 189 C HA 0.146 4.610 4.460 0.007 0.000 0.406 189 C C -1.081 173.683 174.990 -0.377 0.000 1.449 189 C CA -0.805 57.959 59.018 -0.424 0.000 1.588 189 C CB -0.153 27.591 27.740 0.007 0.000 2.514 189 C HN 0.795 nan 8.230 nan 0.000 0.606 190 P HA 0.139 nan 4.420 nan 0.000 0.222 190 P C 1.053 178.275 177.300 -0.130 0.000 1.147 190 P CA 1.966 64.842 63.100 -0.374 0.000 0.790 190 P CB -0.217 31.170 31.700 -0.521 0.000 0.780 191 G N -0.122 108.612 108.800 -0.109 0.000 2.692 191 G HA2 -0.323 3.641 3.960 0.007 0.000 0.248 191 G HA3 -0.323 3.641 3.960 0.007 0.000 0.248 191 G C -0.314 174.578 174.900 -0.014 0.000 1.340 191 G CA -0.398 44.685 45.100 -0.029 0.000 0.896 191 G HN 0.427 nan 8.290 nan 0.000 0.570 192 K N 0.410 120.826 120.400 0.026 0.000 2.504 192 K HA 0.250 4.574 4.320 0.007 0.000 0.278 192 K C -0.127 176.543 176.600 0.117 0.000 1.025 192 K CA 1.381 57.716 56.287 0.081 0.000 1.093 192 K CB -0.339 32.221 32.500 0.101 0.000 0.873 192 K HN 0.578 nan 8.250 nan 0.000 0.483 193 T N 4.516 119.102 114.554 0.053 0.000 2.893 193 T HA 0.369 4.723 4.350 0.007 0.000 0.291 193 T C -1.169 173.312 174.700 -0.364 0.000 1.028 193 T CA -0.761 61.273 62.100 -0.109 0.000 0.995 193 T CB 1.276 70.047 68.868 -0.161 0.000 1.051 193 T HN 0.510 nan 8.240 nan 0.000 0.470 194 L N 3.508 124.297 121.223 -0.723 0.000 2.305 194 L HA 0.718 5.062 4.340 0.007 0.000 0.284 194 L C -1.126 175.457 176.870 -0.478 0.000 1.013 194 L CA -0.488 53.814 54.840 -0.897 0.000 0.819 194 L CB 1.070 42.196 42.059 -1.555 0.000 1.227 194 L HN 0.441 nan 8.230 nan 0.000 0.417 195 V N 6.032 125.722 119.914 -0.372 0.000 2.370 195 V HA 0.417 4.542 4.120 0.007 0.000 0.279 195 V C -0.166 175.795 176.094 -0.221 0.000 1.029 195 V CA -0.645 61.493 62.300 -0.269 0.000 0.870 195 V CB 1.525 33.199 31.823 -0.249 0.000 0.984 195 V HN 0.518 nan 8.190 nan 0.000 0.451 196 V N 4.813 124.624 119.914 -0.171 0.000 2.370 196 V HA 0.942 5.067 4.120 0.007 0.000 0.279 196 V C 0.620 176.665 176.094 -0.081 0.000 1.029 196 V CA 0.619 62.852 62.300 -0.111 0.000 0.870 196 V CB 0.738 32.508 31.823 -0.088 0.000 0.984 196 V HN 1.286 nan 8.190 nan 0.000 0.451 197 G N 4.002 112.776 108.800 -0.044 0.000 2.392 197 G HA2 0.484 4.448 3.960 0.007 0.000 0.677 197 G HA3 0.484 4.448 3.960 0.007 0.000 0.677 197 G C -0.436 174.469 174.900 0.007 0.000 1.334 197 G CA -0.049 45.040 45.100 -0.020 0.000 0.961 197 G HN 1.614 nan 8.290 nan 0.000 0.616 198 A N -0.166 122.677 122.820 0.039 0.000 2.958 198 A HA 0.827 5.151 4.320 0.007 0.000 0.214 198 A C 0.351 177.997 177.584 0.102 0.000 0.902 198 A CA 1.324 53.413 52.037 0.087 0.000 1.136 198 A CB 0.276 19.357 19.000 0.134 0.000 1.250 198 A HN 1.746 nan 8.150 nan 0.000 0.497 199 S N -1.507 114.233 115.700 0.066 0.000 2.721 199 S HA 0.545 5.019 4.470 0.007 0.000 0.296 199 S C 1.425 176.079 174.600 0.090 0.000 1.093 199 S CA 0.153 58.420 58.200 0.111 0.000 0.959 199 S CB 0.230 63.486 63.200 0.092 0.000 1.301 199 S HN 0.804 nan 8.310 nan 0.000 0.550 200 Y N 0.425 120.802 120.300 0.127 0.000 2.081 200 Y HA -0.115 4.439 4.550 0.007 0.000 0.280 200 Y C 1.931 177.886 175.900 0.092 0.000 1.163 200 Y CA 1.932 60.075 58.100 0.072 0.000 1.135 200 Y CB -1.580 36.923 38.460 0.072 0.000 0.970 200 Y HN 0.184 nan 8.280 nan 0.000 0.498 201 V N 1.320 121.148 119.914 -0.143 0.000 2.295 201 V HA -0.313 3.811 4.120 0.007 0.000 0.246 201 V C 2.908 178.997 176.094 -0.009 0.000 1.049 201 V CA 1.908 64.192 62.300 -0.026 0.000 1.024 201 V CB -1.609 30.137 31.823 -0.129 0.000 0.648 201 V HN 0.675 nan 8.190 nan 0.000 0.447 202 A N 0.082 122.872 122.820 -0.048 0.000 1.845 202 A HA -0.155 4.169 4.320 0.007 0.000 0.215 202 A C 2.220 179.780 177.584 -0.040 0.000 1.195 202 A CA 2.005 54.008 52.037 -0.057 0.000 0.616 202 A CB -0.608 18.365 19.000 -0.045 0.000 0.832 202 A HN 0.494 nan 8.150 nan 0.000 0.443 203 L N -0.933 120.306 121.223 0.026 0.000 2.056 203 L HA -0.171 4.173 4.340 0.007 0.000 0.207 203 L C 2.603 179.503 176.870 0.050 0.000 1.078 203 L CA 1.489 56.363 54.840 0.056 0.000 0.749 203 L CB -0.712 41.419 42.059 0.120 0.000 0.901 203 L HN 0.461 nan 8.230 nan 0.000 0.433 204 E N -0.353 119.903 120.200 0.095 0.000 2.070 204 E HA -0.263 4.091 4.350 0.007 0.000 0.197 204 E C 2.342 178.981 176.600 0.064 0.000 1.004 204 E CA 1.859 58.350 56.400 0.151 0.000 0.805 204 E CB -0.215 29.644 29.700 0.265 0.000 0.744 204 E HN 0.532 nan 8.360 nan 0.000 0.451 205 C N 0.377 119.621 119.300 -0.094 0.000 2.453 205 C HA -0.072 4.392 4.460 0.007 0.000 0.277 205 C C 2.912 177.512 174.990 -0.651 0.000 1.262 205 C CA 0.754 59.413 59.018 -0.598 0.000 1.718 205 C CB -0.960 26.572 27.740 -0.347 0.000 2.031 205 C HN 0.538 nan 8.230 nan 0.000 0.480 206 A N 0.770 123.397 122.820 -0.322 0.000 1.940 206 A HA -0.014 4.310 4.320 0.007 0.000 0.219 206 A C 2.350 179.821 177.584 -0.188 0.000 1.176 206 A CA 2.240 54.121 52.037 -0.260 0.000 0.631 206 A CB -1.228 17.643 19.000 -0.214 0.000 0.814 206 A HN 0.576 nan 8.150 nan 0.000 0.446 207 G N -0.126 108.615 108.800 -0.097 0.000 2.433 207 G HA2 -0.168 3.796 3.960 0.007 0.000 0.216 207 G HA3 -0.168 3.796 3.960 0.007 0.000 0.216 207 G C 1.403 176.368 174.900 0.109 0.000 1.186 207 G CA 1.313 46.441 45.100 0.046 0.000 0.779 207 G HN 0.808 nan 8.290 nan 0.000 0.543 208 F N 0.814 120.850 119.950 0.142 0.000 2.206 208 F HA 0.253 4.784 4.527 0.006 0.000 0.298 208 F C 2.203 178.072 175.800 0.115 0.000 1.090 208 F CA 0.371 58.462 58.000 0.151 0.000 1.323 208 F CB -0.724 38.391 39.000 0.190 0.000 1.028 208 F HN 0.051 nan 8.300 nan 0.000 0.492 209 L N 1.055 122.174 121.223 -0.173 0.000 1.989 209 L HA -0.201 4.143 4.340 0.007 0.000 0.211 209 L C 3.019 179.913 176.870 0.039 0.000 1.071 209 L CA 1.553 56.386 54.840 -0.011 0.000 0.749 209 L CB -1.229 40.713 42.059 -0.195 0.000 0.890 209 L HN 0.360 nan 8.230 nan 0.000 0.431 210 A N 0.162 122.978 122.820 -0.006 0.000 1.877 210 A HA -0.147 4.177 4.320 0.007 0.000 0.216 210 A C 2.408 180.025 177.584 0.055 0.000 1.186 210 A CA 1.731 53.780 52.037 0.019 0.000 0.620 210 A CB -1.420 17.584 19.000 0.007 0.000 0.822 210 A HN 0.464 nan 8.150 nan 0.000 0.443 211 G N 0.739 109.592 108.800 0.088 0.000 2.475 211 G HA2 -0.202 3.762 3.960 0.007 0.000 0.220 211 G HA3 -0.202 3.762 3.960 0.007 0.000 0.220 211 G C 1.322 176.246 174.900 0.039 0.000 1.125 211 G CA 1.260 46.414 45.100 0.089 0.000 0.755 211 G HN 0.930 nan 8.290 nan 0.000 0.565 212 I N -3.138 117.446 120.570 0.024 0.000 3.812 212 I HA 0.541 4.716 4.170 0.007 0.000 0.320 212 I C 1.420 177.539 176.117 0.003 0.000 1.276 212 I CA 0.418 61.647 61.300 -0.118 0.000 1.164 212 I CB 0.200 37.967 38.000 -0.389 0.000 1.009 212 I HN 0.169 nan 8.210 nan 0.000 0.431 213 G N 1.308 110.137 108.800 0.048 0.000 2.192 213 G HA2 -0.145 3.819 3.960 0.007 0.000 0.193 213 G HA3 -0.145 3.819 3.960 0.007 0.000 0.193 213 G C -0.013 174.925 174.900 0.063 0.000 0.999 213 G CA -0.265 44.875 45.100 0.066 0.000 0.659 213 G HN 0.308 nan 8.290 nan 0.000 0.503 214 L N 0.914 122.172 121.223 0.058 0.000 2.421 214 L HA 0.492 4.837 4.340 0.007 0.000 0.263 214 L C 0.249 177.128 176.870 0.016 0.000 1.122 214 L CA -0.871 53.991 54.840 0.037 0.000 0.804 214 L CB 0.788 42.860 42.059 0.022 0.000 1.150 214 L HN 0.079 nan 8.230 nan 0.000 0.457 215 D N 1.748 122.157 120.400 0.015 0.000 2.352 215 D HA 0.236 4.880 4.640 0.007 0.000 0.245 215 D C -1.149 175.156 176.300 0.008 0.000 1.224 215 D CA -0.065 53.944 54.000 0.015 0.000 0.879 215 D CB 0.999 41.815 40.800 0.027 0.000 1.057 215 D HN 0.077 nan 8.370 nan 0.000 0.491 216 V N 3.624 123.521 119.914 -0.029 0.000 2.540 216 V HA 0.379 4.503 4.120 0.007 0.000 0.302 216 V C 0.278 176.290 176.094 -0.136 0.000 1.035 216 V CA -0.620 61.624 62.300 -0.093 0.000 0.873 216 V CB 2.122 33.868 31.823 -0.128 0.000 0.992 216 V HN 0.480 nan 8.190 nan 0.000 0.428 217 T N 3.834 118.276 114.554 -0.187 0.000 2.841 217 T HA 0.605 4.959 4.350 0.007 0.000 0.283 217 T C -0.532 173.951 174.700 -0.363 0.000 1.000 217 T CA -0.480 61.475 62.100 -0.241 0.000 0.977 217 T CB 1.883 70.695 68.868 -0.092 0.000 0.979 217 T HN 0.319 nan 8.240 nan 0.000 0.446 218 V N 3.947 123.569 119.914 -0.486 0.000 2.370 218 V HA 0.436 4.561 4.120 0.007 0.000 0.283 218 V C -0.068 175.887 176.094 -0.231 0.000 1.023 218 V CA -0.766 61.272 62.300 -0.436 0.000 0.857 218 V CB 1.476 32.899 31.823 -0.667 0.000 0.985 218 V HN 0.897 nan 8.190 nan 0.000 0.443 219 M N 6.297 125.818 119.600 -0.131 0.000 2.069 219 M HA 0.460 4.944 4.480 0.007 0.000 0.349 219 M C -1.136 175.196 176.300 0.052 0.000 1.194 219 M CA -0.308 54.980 55.300 -0.019 0.000 1.081 219 M CB 0.833 33.413 32.600 -0.034 0.000 1.500 219 M HN 0.462 nan 8.290 nan 0.000 0.438 220 V N 6.230 126.221 119.914 0.129 0.000 2.406 220 V HA 0.269 4.394 4.120 0.007 0.000 0.272 220 V C 0.976 177.148 176.094 0.130 0.000 1.043 220 V CA -0.346 62.039 62.300 0.142 0.000 0.915 220 V CB 1.193 33.133 31.823 0.195 0.000 0.988 220 V HN 0.951 nan 8.190 nan 0.000 0.466 221 R N 3.696 124.253 120.500 0.095 0.000 2.056 221 R HA -0.077 4.267 4.340 0.007 0.000 0.227 221 R C 1.800 178.140 176.300 0.065 0.000 1.149 221 R CA 2.044 58.190 56.100 0.077 0.000 0.937 221 R CB 0.032 30.365 30.300 0.055 0.000 0.835 221 R HN 0.848 nan 8.270 nan 0.000 0.430 222 S N 0.119 115.856 115.700 0.062 0.000 3.290 222 S HA 0.258 4.732 4.470 0.007 0.000 0.176 222 S C 0.896 175.532 174.600 0.060 0.000 0.815 222 S CA -0.299 57.932 58.200 0.052 0.000 1.075 222 S CB -0.471 62.754 63.200 0.041 0.000 0.879 222 S HN 0.347 nan 8.310 nan 0.000 0.795 223 I N 0.515 121.121 120.570 0.061 0.000 2.783 223 I HA 0.577 4.752 4.170 0.007 0.000 0.312 223 I C -0.787 175.381 176.117 0.085 0.000 0.988 223 I CA -1.326 60.011 61.300 0.062 0.000 1.182 223 I CB 0.604 38.640 38.000 0.059 0.000 1.368 223 I HN 0.341 nan 8.210 nan 0.000 0.511 224 L N 4.040 125.312 121.223 0.081 0.000 2.349 224 L HA 0.315 4.659 4.340 0.007 0.000 0.275 224 L C 0.146 177.107 176.870 0.152 0.000 1.115 224 L CA -0.710 54.195 54.840 0.108 0.000 0.820 224 L CB 0.627 42.729 42.059 0.072 0.000 1.135 224 L HN 0.618 nan 8.230 nan 0.000 0.445 225 L N 2.241 123.582 121.223 0.197 0.000 3.762 225 L HA -0.233 4.111 4.340 0.007 0.000 0.460 225 L C 0.848 177.945 176.870 0.378 0.000 1.255 225 L CA 0.196 55.238 54.840 0.336 0.000 0.783 225 L CB -1.274 40.974 42.059 0.314 0.000 1.600 225 L HN 0.693 nan 8.230 nan 0.000 0.862 226 R N 0.955 121.596 120.500 0.236 0.000 2.494 226 R HA 0.179 4.524 4.340 0.007 0.000 0.291 226 R C 1.455 177.840 176.300 0.142 0.000 0.953 226 R CA 1.453 57.649 56.100 0.161 0.000 1.098 226 R CB 0.130 30.493 30.300 0.105 0.000 0.911 226 R HN 0.564 nan 8.270 nan 0.000 0.407 227 G N 3.442 112.290 108.800 0.079 0.000 2.313 227 G HA2 -0.262 3.702 3.960 0.007 0.000 0.215 227 G HA3 -0.262 3.702 3.960 0.007 0.000 0.215 227 G C -0.139 174.691 174.900 -0.117 0.000 1.023 227 G CA -0.148 44.910 45.100 -0.070 0.000 0.626 227 G HN 0.512 nan 8.290 nan 0.000 0.503 228 F N 2.161 122.209 119.950 0.163 0.000 2.377 228 F HA 0.505 5.037 4.527 0.008 0.000 0.328 228 F C 0.803 176.729 175.800 0.210 0.000 1.094 228 F CA -0.535 57.601 58.000 0.227 0.000 1.093 228 F CB 0.736 39.922 39.000 0.310 0.000 1.214 228 F HN 0.004 nan 8.300 nan 0.000 0.518 229 D N 2.568 123.240 120.400 0.454 0.000 2.661 229 D HA -0.129 4.515 4.640 0.007 0.000 0.244 229 D C 1.008 177.401 176.300 0.155 0.000 1.196 229 D CA 0.308 54.455 54.000 0.244 0.000 0.881 229 D CB 0.764 41.659 40.800 0.158 0.000 1.141 229 D HN 0.485 nan 8.370 nan 0.000 0.530 230 Q N 3.092 122.951 119.800 0.099 0.000 2.181 230 Q HA -0.190 4.154 4.340 0.007 0.000 0.205 230 Q C 1.331 177.324 176.000 -0.012 0.000 0.980 230 Q CA 1.314 57.151 55.803 0.057 0.000 0.862 230 Q CB -0.131 28.634 28.738 0.045 0.000 0.905 230 Q HN 0.657 nan 8.270 nan 0.000 0.429 231 D N -0.257 120.112 120.400 -0.051 0.000 2.097 231 D HA -0.132 4.512 4.640 0.007 0.000 0.195 231 D C 1.767 177.957 176.300 -0.184 0.000 0.989 231 D CA 1.031 54.960 54.000 -0.117 0.000 0.827 231 D CB 0.128 40.848 40.800 -0.133 0.000 0.966 231 D HN 0.029 nan 8.370 nan 0.000 0.456 232 M N 0.611 120.088 119.600 -0.205 0.000 2.080 232 M HA -0.060 4.424 4.480 0.007 0.000 0.260 232 M C 2.442 178.570 176.300 -0.288 0.000 1.068 232 M CA 1.381 56.466 55.300 -0.357 0.000 1.109 232 M CB -1.539 30.690 32.600 -0.618 0.000 1.342 232 M HN 0.130 nan 8.290 nan 0.000 0.405 233 A N 1.192 123.936 122.820 -0.127 0.000 1.892 233 A HA -0.224 4.100 4.320 0.007 0.000 0.218 233 A C 2.071 179.616 177.584 -0.065 0.000 1.188 233 A CA 2.110 54.126 52.037 -0.034 0.000 0.631 233 A CB -0.924 18.120 19.000 0.074 0.000 0.822 233 A HN 0.534 nan 8.150 nan 0.000 0.447 234 N N -0.018 118.633 118.700 -0.081 0.000 2.120 234 N HA -0.139 4.605 4.740 0.007 0.000 0.188 234 N C 1.642 177.085 175.510 -0.111 0.000 1.024 234 N CA 1.559 54.549 53.050 -0.100 0.000 0.852 234 N CB -0.363 38.069 38.487 -0.092 0.000 1.003 234 N HN 0.576 nan 8.380 nan 0.000 0.424 235 K N 0.750 121.073 120.400 -0.129 0.000 2.097 235 K HA -0.036 4.289 4.320 0.007 0.000 0.206 235 K C 2.159 178.737 176.600 -0.036 0.000 1.049 235 K CA 0.737 56.964 56.287 -0.100 0.000 0.933 235 K CB -0.171 32.231 32.500 -0.164 0.000 0.717 235 K HN 0.178 nan 8.250 nan 0.000 0.442 236 I N 0.838 121.372 120.570 -0.061 0.000 2.163 236 I HA -0.231 3.943 4.170 0.007 0.000 0.243 236 I C 2.553 178.704 176.117 0.057 0.000 1.085 236 I CA 1.477 62.786 61.300 0.015 0.000 1.347 236 I CB -0.694 37.308 38.000 0.004 0.000 1.044 236 I HN 0.287 nan 8.210 nan 0.000 0.408 237 G N 0.009 108.781 108.800 -0.048 0.000 2.459 237 G HA2 -0.270 3.694 3.960 0.007 0.000 0.217 237 G HA3 -0.270 3.694 3.960 0.007 0.000 0.217 237 G C 1.535 176.306 174.900 -0.214 0.000 1.183 237 G CA 0.795 45.763 45.100 -0.220 0.000 0.776 237 G HN 0.379 nan 8.290 nan 0.000 0.552 238 E N -0.736 119.392 120.200 -0.121 0.000 2.058 238 E HA -0.203 4.151 4.350 0.007 0.000 0.194 238 E C 2.205 178.834 176.600 0.047 0.000 0.997 238 E CA 0.981 57.345 56.400 -0.061 0.000 0.801 238 E CB -0.268 29.409 29.700 -0.039 0.000 0.746 238 E HN 0.578 nan 8.360 nan 0.000 0.450 239 H N 0.378 119.473 119.070 0.041 0.000 2.290 239 H HA -0.143 4.418 4.556 0.007 0.000 0.298 239 H C 2.124 177.592 175.328 0.233 0.000 1.087 239 H CA 1.806 57.942 56.048 0.147 0.000 1.291 239 H CB -0.081 29.734 29.762 0.088 0.000 1.369 239 H HN 0.176 nan 8.280 nan 0.000 0.492 240 M N 0.312 120.047 119.600 0.225 0.000 2.149 240 M HA -0.180 4.304 4.480 0.007 0.000 0.261 240 M C 2.456 178.906 176.300 0.251 0.000 1.064 240 M CA 1.912 57.364 55.300 0.253 0.000 1.102 240 M CB -0.211 32.628 32.600 0.398 0.000 1.369 240 M HN 0.347 nan 8.290 nan 0.000 0.408 241 E N 0.537 120.868 120.200 0.219 0.000 2.072 241 E HA -0.185 4.169 4.350 0.007 0.000 0.191 241 E C 1.687 178.317 176.600 0.050 0.000 0.985 241 E CA 1.118 57.632 56.400 0.191 0.000 0.801 241 E CB 0.123 29.869 29.700 0.076 0.000 0.750 241 E HN 0.502 nan 8.360 nan 0.000 0.452 242 E N -0.731 119.457 120.200 -0.021 0.000 2.268 242 E HA -0.145 4.209 4.350 0.007 0.000 0.195 242 E C 0.488 176.878 176.600 -0.350 0.000 0.995 242 E CA 0.719 57.014 56.400 -0.175 0.000 0.836 242 E CB 0.019 29.592 29.700 -0.212 0.000 0.763 242 E HN 0.419 nan 8.360 nan 0.000 0.491 243 H N -0.945 118.020 119.070 -0.176 0.000 2.524 243 H HA 0.291 4.851 4.556 0.007 0.000 0.297 243 H C 0.514 175.805 175.328 -0.062 0.000 1.115 243 H CA 0.347 56.303 56.048 -0.153 0.000 1.027 243 H CB 0.682 30.286 29.762 -0.262 0.000 1.591 243 H HN 0.211 nan 8.280 nan 0.000 0.543 244 G N 0.738 109.548 108.800 0.018 0.000 2.149 244 G HA2 -0.261 3.703 3.960 0.007 0.000 0.235 244 G HA3 -0.261 3.703 3.960 0.007 0.000 0.235 244 G C -0.093 174.827 174.900 0.033 0.000 1.018 244 G CA -0.208 44.905 45.100 0.022 0.000 0.728 244 G HN 0.405 nan 8.290 nan 0.000 0.508 245 I N 0.550 121.160 120.570 0.066 0.000 2.354 245 I HA 0.352 4.526 4.170 0.007 0.000 0.292 245 I C 0.499 176.626 176.117 0.017 0.000 0.989 245 I CA -0.768 60.534 61.300 0.003 0.000 1.188 245 I CB 1.439 39.435 38.000 -0.006 0.000 1.342 245 I HN -0.052 nan 8.210 nan 0.000 0.457 246 K N 6.014 126.357 120.400 -0.095 0.000 2.205 246 K HA 0.495 4.819 4.320 0.007 0.000 0.279 246 K C -1.254 175.236 176.600 -0.184 0.000 1.027 246 K CA -0.316 55.951 56.287 -0.035 0.000 0.932 246 K CB 1.148 33.634 32.500 -0.024 0.000 1.032 246 K HN 0.279 nan 8.250 nan 0.000 0.466 247 F N 2.533 122.480 119.950 -0.006 0.000 2.467 247 F HA 0.389 4.919 4.527 0.006 0.000 0.336 247 F C 0.139 175.936 175.800 -0.004 0.000 1.123 247 F CA -0.738 57.261 58.000 -0.002 0.000 0.964 247 F CB 1.131 40.136 39.000 0.009 0.000 1.136 247 F HN 0.257 nan 8.300 nan 0.000 0.447 248 I N 5.523 126.163 120.570 0.117 0.000 2.337 248 I HA 0.327 4.501 4.170 0.007 0.000 0.285 248 I C -0.372 175.856 176.117 0.185 0.000 1.041 248 I CA -0.701 60.637 61.300 0.063 0.000 1.199 248 I CB 0.284 38.232 38.000 -0.086 0.000 1.370 248 I HN 0.374 nan 8.210 nan 0.000 0.470 249 R N 4.913 125.553 120.500 0.233 0.000 2.349 249 R HA 0.360 4.704 4.340 0.007 0.000 0.299 249 R C -0.188 176.299 176.300 0.313 0.000 1.027 249 R CA -0.767 55.475 56.100 0.238 0.000 0.958 249 R CB 0.817 31.213 30.300 0.161 0.000 1.047 249 R HN 0.473 nan 8.270 nan 0.000 0.468 250 Q N 0.566 120.493 119.800 0.211 0.000 2.457 250 Q HA -0.199 4.145 4.340 0.007 0.000 0.333 250 Q C -1.504 174.525 176.000 0.048 0.000 1.448 250 Q CA 0.994 56.859 55.803 0.103 0.000 0.891 250 Q CB -1.386 27.355 28.738 0.004 0.000 1.142 250 Q HN 0.478 nan 8.270 nan 0.000 0.375 251 F N -1.486 118.486 119.950 0.037 0.000 2.628 251 F HA 0.691 5.223 4.527 0.008 0.000 0.309 251 F C -0.325 175.491 175.800 0.028 0.000 1.108 251 F CA -0.960 57.060 58.000 0.033 0.000 0.971 251 F CB 1.773 40.796 39.000 0.038 0.000 1.279 251 F HN -0.116 nan 8.300 nan 0.000 0.441 252 V N 4.155 124.183 119.914 0.189 0.000 2.656 252 V HA 0.535 4.660 4.120 0.007 0.000 0.307 252 V C -2.250 173.924 176.094 0.134 0.000 1.051 252 V CA -2.048 60.326 62.300 0.124 0.000 0.893 252 V CB 2.471 34.335 31.823 0.068 0.000 0.999 252 V HN 0.451 nan 8.190 nan 0.000 0.426 253 P HA 0.200 nan 4.420 nan 0.000 0.271 253 P C 0.340 177.692 177.300 0.087 0.000 1.218 253 P CA 0.054 63.214 63.100 0.100 0.000 0.780 253 P CB 1.053 32.797 31.700 0.074 0.000 0.901 254 T N -1.199 113.408 114.554 0.088 0.000 2.999 254 T HA 0.185 4.539 4.350 0.007 0.000 0.247 254 T C 0.430 175.173 174.700 0.071 0.000 1.012 254 T CA 0.146 62.289 62.100 0.073 0.000 1.048 254 T CB 0.043 68.953 68.868 0.069 0.000 1.020 254 T HN 0.580 nan 8.240 nan 0.000 0.478 255 K N 0.345 120.793 120.400 0.080 0.000 2.562 255 K HA 0.674 4.999 4.320 0.007 0.000 0.267 255 K C -2.228 174.432 176.600 0.101 0.000 0.938 255 K CA -1.061 55.277 56.287 0.085 0.000 0.840 255 K CB 1.475 34.019 32.500 0.074 0.000 1.390 255 K HN 0.033 nan 8.250 nan 0.000 0.428 256 I N 1.858 122.505 120.570 0.128 0.000 2.418 256 I HA 0.234 4.408 4.170 0.007 0.000 0.287 256 I C -0.978 175.258 176.117 0.199 0.000 1.008 256 I CA -0.263 61.130 61.300 0.155 0.000 1.104 256 I CB 2.013 40.125 38.000 0.186 0.000 1.264 256 I HN 0.685 nan 8.210 nan 0.000 0.438 257 E N 5.355 125.610 120.200 0.091 0.000 2.234 257 E HA 0.403 4.757 4.350 0.007 0.000 0.266 257 E C -1.055 175.413 176.600 -0.219 0.000 0.877 257 E CA -1.110 55.300 56.400 0.016 0.000 0.758 257 E CB 1.859 31.576 29.700 0.028 0.000 1.170 257 E HN 0.499 nan 8.360 nan 0.000 0.415 258 Q N 3.586 123.035 119.800 -0.585 0.000 2.286 258 Q HA 0.117 4.461 4.340 0.007 0.000 0.265 258 Q C -0.008 175.810 176.000 -0.303 0.000 1.080 258 Q CA 0.112 55.504 55.803 -0.684 0.000 0.906 258 Q CB 0.513 28.569 28.738 -1.137 0.000 1.227 258 Q HN 0.783 nan 8.270 nan 0.000 0.409 259 I N 2.746 123.191 120.570 -0.210 0.000 3.578 259 I HA 0.126 4.300 4.170 0.007 0.000 0.295 259 I C 0.525 176.570 176.117 -0.119 0.000 1.280 259 I CA 0.443 61.664 61.300 -0.132 0.000 1.347 259 I CB 0.204 38.142 38.000 -0.102 0.000 1.051 259 I HN 0.709 nan 8.210 nan 0.000 0.460 260 E N -0.456 119.656 120.200 -0.146 0.000 2.429 260 E HA 0.639 4.993 4.350 0.007 0.000 0.280 260 E C -1.498 175.027 176.600 -0.125 0.000 1.068 260 E CA -0.679 55.652 56.400 -0.114 0.000 0.837 260 E CB 2.124 31.769 29.700 -0.091 0.000 1.357 260 E HN 0.040 nan 8.360 nan 0.000 0.455 261 A N 0.302 123.071 122.820 -0.084 0.000 2.294 261 A HA 0.972 5.297 4.320 0.007 0.000 0.330 261 A C -0.075 177.456 177.584 -0.088 0.000 1.133 261 A CA 0.268 52.263 52.037 -0.071 0.000 0.836 261 A CB 1.361 20.342 19.000 -0.031 0.000 1.190 261 A HN 0.688 nan 8.150 nan 0.000 0.492 262 G N -1.054 107.675 108.800 -0.118 0.000 2.328 262 G HA2 0.534 4.498 3.960 0.007 0.000 0.299 262 G HA3 0.534 4.498 3.960 0.007 0.000 0.299 262 G C -0.743 173.966 174.900 -0.318 0.000 1.435 262 G CA 0.122 45.121 45.100 -0.168 0.000 0.865 262 G HN 1.649 nan 8.290 nan 0.000 0.601 263 T N -0.019 114.291 114.554 -0.407 0.000 3.226 263 T HA 0.686 5.041 4.350 0.007 0.000 0.378 263 T C -2.416 171.926 174.700 -0.597 0.000 1.380 263 T CA -1.250 60.319 62.100 -0.885 0.000 1.396 263 T CB 1.717 70.240 68.868 -0.576 0.000 1.044 263 T HN 0.547 nan 8.240 nan 0.000 0.586 264 P HA 0.450 nan 4.420 nan 0.000 0.278 264 P C 0.833 177.964 177.300 -0.281 0.000 1.258 264 P CA -0.136 62.675 63.100 -0.481 0.000 0.811 264 P CB 0.990 32.654 31.700 -0.060 0.000 1.063 265 G N 1.445 110.123 108.800 -0.203 0.000 2.580 265 G HA2 0.325 4.289 3.960 0.007 0.000 0.225 265 G HA3 0.325 4.289 3.960 0.007 0.000 0.225 265 G C -0.525 174.319 174.900 -0.093 0.000 1.521 265 G CA -0.550 44.470 45.100 -0.133 0.000 1.068 265 G HN 0.519 nan 8.290 nan 0.000 0.564 266 R N -1.070 119.375 120.500 -0.092 0.000 2.510 266 R HA 0.418 4.763 4.340 0.007 0.000 0.287 266 R C -1.270 174.973 176.300 -0.095 0.000 1.084 266 R CA -0.419 55.635 56.100 -0.076 0.000 0.934 266 R CB 1.657 31.907 30.300 -0.083 0.000 1.201 266 R HN 0.303 nan 8.270 nan 0.000 0.431 267 L N 1.772 122.965 121.223 -0.050 0.000 2.341 267 L HA 0.606 4.950 4.340 0.007 0.000 0.267 267 L C -0.473 176.392 176.870 -0.008 0.000 1.009 267 L CA -1.029 53.780 54.840 -0.052 0.000 0.819 267 L CB 2.325 44.387 42.059 0.005 0.000 1.323 267 L HN 0.369 nan 8.230 nan 0.000 0.425 268 K N 1.636 122.027 120.400 -0.014 0.000 2.394 268 K HA 0.574 4.899 4.320 0.007 0.000 0.260 268 K C -1.549 175.091 176.600 0.066 0.000 0.967 268 K CA -0.484 55.805 56.287 0.003 0.000 0.855 268 K CB 1.759 34.241 32.500 -0.030 0.000 1.101 268 K HN 0.384 nan 8.250 nan 0.000 0.433 269 V N 3.777 123.767 119.914 0.126 0.000 2.394 269 V HA 0.313 4.437 4.120 0.007 0.000 0.282 269 V C -0.340 175.822 176.094 0.113 0.000 1.031 269 V CA -0.560 61.833 62.300 0.155 0.000 0.881 269 V CB 1.629 33.597 31.823 0.242 0.000 0.982 269 V HN 0.819 nan 8.190 nan 0.000 0.451 270 T N 3.941 118.552 114.554 0.094 0.000 2.797 270 T HA 0.795 5.149 4.350 0.007 0.000 0.279 270 T C -0.169 174.597 174.700 0.110 0.000 0.991 270 T CA -0.438 61.713 62.100 0.085 0.000 0.979 270 T CB 1.701 70.610 68.868 0.068 0.000 0.943 270 T HN 0.921 nan 8.240 nan 0.000 0.444 271 A N 2.882 125.787 122.820 0.141 0.000 2.393 271 A HA 0.728 5.052 4.320 0.007 0.000 0.306 271 A C -0.337 177.437 177.584 0.315 0.000 1.050 271 A CA -0.916 51.251 52.037 0.216 0.000 0.724 271 A CB 1.460 20.602 19.000 0.238 0.000 1.248 271 A HN 0.707 nan 8.150 nan 0.000 0.424 272 K N 0.873 121.405 120.400 0.220 0.000 2.087 272 K HA 0.508 4.832 4.320 0.007 0.000 0.255 272 K C 0.401 176.949 176.600 -0.087 0.000 0.988 272 K CA -0.241 56.110 56.287 0.107 0.000 0.915 272 K CB 1.218 33.741 32.500 0.038 0.000 1.043 272 K HN 0.730 nan 8.250 nan 0.000 0.457 273 S N 0.378 115.848 115.700 -0.383 0.000 2.603 273 S HA 0.035 4.510 4.470 0.007 0.000 0.268 273 S C 1.010 175.402 174.600 -0.347 0.000 1.317 273 S CA -0.283 57.467 58.200 -0.751 0.000 1.012 273 S CB 0.975 63.760 63.200 -0.693 0.000 0.926 273 S HN 0.650 nan 8.310 nan 0.000 0.539 274 T N 3.212 117.578 114.554 -0.313 0.000 2.915 274 T HA -0.073 4.281 4.350 0.007 0.000 0.269 274 T C 1.090 175.721 174.700 -0.114 0.000 1.071 274 T CA 1.884 63.897 62.100 -0.146 0.000 1.132 274 T CB -0.389 68.422 68.868 -0.095 0.000 0.878 274 T HN 0.862 nan 8.240 nan 0.000 0.479 275 N N -0.165 118.451 118.700 -0.141 0.000 2.441 275 N HA 0.082 4.827 4.740 0.007 0.000 0.257 275 N C 0.841 176.298 175.510 -0.088 0.000 1.058 275 N CA 0.245 53.240 53.050 -0.091 0.000 0.853 275 N CB -0.108 38.338 38.487 -0.068 0.000 1.694 275 N HN 0.283 nan 8.380 nan 0.000 0.542 276 S N -0.154 115.478 115.700 -0.114 0.000 2.626 276 S HA 0.221 4.695 4.470 0.007 0.000 0.257 276 S C 0.863 175.414 174.600 -0.083 0.000 1.288 276 S CA -0.125 58.024 58.200 -0.085 0.000 0.980 276 S CB 1.092 64.246 63.200 -0.076 0.000 0.975 276 S HN 0.138 nan 8.310 nan 0.000 0.577 277 E N 0.065 120.238 120.200 -0.047 0.000 2.400 277 E HA 0.202 4.556 4.350 0.007 0.000 0.195 277 E C 0.555 177.148 176.600 -0.011 0.000 1.012 277 E CA 0.106 56.489 56.400 -0.028 0.000 0.875 277 E CB -0.324 29.370 29.700 -0.011 0.000 0.859 277 E HN 0.754 nan 8.360 nan 0.000 0.498 278 E N 0.030 120.228 120.200 -0.003 0.000 2.521 278 E HA -0.071 4.283 4.350 0.007 0.000 0.270 278 E C -0.631 176.038 176.600 0.115 0.000 1.082 278 E CA 0.823 57.257 56.400 0.057 0.000 0.997 278 E CB 0.443 30.194 29.700 0.086 0.000 0.990 278 E HN -0.063 nan 8.360 nan 0.000 0.458 279 T N 3.026 117.677 114.554 0.162 0.000 2.916 279 T HA 0.491 4.845 4.350 0.007 0.000 0.298 279 T C -0.752 174.057 174.700 0.181 0.000 1.031 279 T CA -0.612 61.599 62.100 0.184 0.000 0.993 279 T CB 0.535 69.464 68.868 0.102 0.000 1.045 279 T HN 0.454 nan 8.240 nan 0.000 0.454 280 I N 0.138 120.815 120.570 0.177 0.000 2.740 280 I HA 0.858 5.032 4.170 0.007 0.000 0.303 280 I C -0.647 175.481 176.117 0.019 0.000 1.044 280 I CA -0.812 60.508 61.300 0.034 0.000 1.064 280 I CB 2.221 40.131 38.000 -0.151 0.000 1.249 280 I HN 0.417 nan 8.210 nan 0.000 0.433 281 E N 2.910 123.101 120.200 -0.014 0.000 2.224 281 E HA 0.469 4.823 4.350 0.007 0.000 0.265 281 E C -1.584 174.972 176.600 -0.074 0.000 0.878 281 E CA -0.599 55.788 56.400 -0.022 0.000 0.759 281 E CB 1.822 31.508 29.700 -0.022 0.000 1.164 281 E HN 0.642 nan 8.360 nan 0.000 0.414 282 D N 1.635 121.977 120.400 -0.098 0.000 2.592 282 D HA 0.226 4.871 4.640 0.007 0.000 0.263 282 D C -1.375 174.684 176.300 -0.402 0.000 1.132 282 D CA -0.537 53.290 54.000 -0.289 0.000 0.996 282 D CB 1.754 42.305 40.800 -0.414 0.000 1.442 282 D HN 0.485 nan 8.370 nan 0.000 0.486 283 E N 0.518 120.356 120.200 -0.602 0.000 2.210 283 E HA 0.571 4.926 4.350 0.007 0.000 0.266 283 E C -1.263 174.904 176.600 -0.720 0.000 0.883 283 E CA -0.664 55.445 56.400 -0.485 0.000 0.761 283 E CB 1.411 30.966 29.700 -0.242 0.000 1.156 283 E HN 0.164 nan 8.360 nan 0.000 0.412 284 F N 1.226 121.143 119.950 -0.056 0.000 2.639 284 F HA 0.403 4.933 4.527 0.006 0.000 0.339 284 F C 1.360 177.127 175.800 -0.055 0.000 1.071 284 F CA -1.067 56.899 58.000 -0.056 0.000 0.994 284 F CB 1.269 40.234 39.000 -0.057 0.000 1.341 284 F HN 0.414 nan 8.300 nan 0.000 0.498 285 N N -0.684 118.109 118.700 0.156 0.000 2.368 285 N HA 0.067 4.811 4.740 0.007 0.000 0.176 285 N C -0.278 175.276 175.510 0.073 0.000 1.021 285 N CA 0.842 53.931 53.050 0.065 0.000 0.888 285 N CB 0.407 38.911 38.487 0.029 0.000 0.995 285 N HN 0.456 nan 8.380 nan 0.000 0.437 286 T N 0.591 115.189 114.554 0.073 0.000 2.952 286 T HA 0.409 4.763 4.350 0.007 0.000 0.305 286 T C -0.786 173.892 174.700 -0.036 0.000 1.064 286 T CA -0.479 61.638 62.100 0.027 0.000 1.008 286 T CB 3.014 71.867 68.868 -0.026 0.000 1.078 286 T HN -0.349 nan 8.240 nan 0.000 0.459 287 V N 3.698 123.593 119.914 -0.031 0.000 2.409 287 V HA 0.506 4.630 4.120 0.007 0.000 0.291 287 V C -0.602 175.431 176.094 -0.102 0.000 1.020 287 V CA -0.805 61.432 62.300 -0.105 0.000 0.848 287 V CB 1.426 33.219 31.823 -0.049 0.000 0.990 287 V HN 0.698 nan 8.190 nan 0.000 0.430 288 L N 6.887 128.011 121.223 -0.165 0.000 2.265 288 L HA 0.521 4.866 4.340 0.007 0.000 0.289 288 L C -0.457 176.318 176.870 -0.159 0.000 1.033 288 L CA 0.161 54.904 54.840 -0.161 0.000 0.814 288 L CB 0.861 42.803 42.059 -0.194 0.000 1.203 288 L HN 0.534 nan 8.230 nan 0.000 0.423 289 L N 6.296 127.426 121.223 -0.156 0.000 2.268 289 L HA 0.565 4.909 4.340 0.007 0.000 0.289 289 L C 0.204 176.961 176.870 -0.188 0.000 1.064 289 L CA -0.346 54.393 54.840 -0.169 0.000 0.824 289 L CB 0.940 42.873 42.059 -0.209 0.000 1.202 289 L HN 0.813 nan 8.230 nan 0.000 0.433 290 A N 4.330 127.062 122.820 -0.147 0.000 2.938 290 A HA 0.543 4.867 4.320 0.007 0.000 0.344 290 A C 0.053 177.572 177.584 -0.108 0.000 1.142 290 A CA -0.363 51.593 52.037 -0.134 0.000 0.841 290 A CB 0.429 19.355 19.000 -0.123 0.000 1.083 290 A HN 0.493 nan 8.150 nan 0.000 0.479 291 V N -0.737 119.115 119.914 -0.104 0.000 2.647 291 V HA 0.716 4.840 4.120 0.007 0.000 0.305 291 V C 0.387 176.451 176.094 -0.050 0.000 1.162 291 V CA -0.044 62.218 62.300 -0.064 0.000 1.248 291 V CB -0.725 31.070 31.823 -0.048 0.000 1.508 291 V HN 2.091 nan 8.190 nan 0.000 0.647 292 G N 1.485 110.249 108.800 -0.060 0.000 2.712 292 G HA2 -0.005 3.959 3.960 0.007 0.000 0.683 292 G HA3 -0.005 3.959 3.960 0.007 0.000 0.683 292 G C -0.702 174.184 174.900 -0.023 0.000 1.320 292 G CA -0.508 44.571 45.100 -0.036 0.000 0.847 292 G HN 0.960 nan 8.290 nan 0.000 0.553 293 R N 0.431 120.936 120.500 0.007 0.000 2.604 293 R HA 0.498 4.842 4.340 0.007 0.000 0.281 293 R C -1.554 174.778 176.300 0.052 0.000 1.020 293 R CA -1.062 55.058 56.100 0.034 0.000 0.899 293 R CB 2.212 32.540 30.300 0.046 0.000 1.205 293 R HN 0.579 nan 8.270 nan 0.000 0.450 294 D N 1.354 121.794 120.400 0.066 0.000 2.193 294 D HA 0.206 4.850 4.640 0.007 0.000 0.249 294 D C -0.124 176.223 176.300 0.077 0.000 1.034 294 D CA -0.401 53.640 54.000 0.068 0.000 0.902 294 D CB 1.636 42.479 40.800 0.071 0.000 1.182 294 D HN 0.274 nan 8.370 nan 0.000 0.436 295 S N 0.451 116.193 115.700 0.070 0.000 2.562 295 S HA 0.071 4.545 4.470 0.007 0.000 0.281 295 S C 0.321 174.970 174.600 0.082 0.000 1.333 295 S CA -0.529 57.715 58.200 0.073 0.000 1.052 295 S CB 0.412 63.648 63.200 0.060 0.000 0.884 295 S HN 0.479 nan 8.310 nan 0.000 0.506 296 C N 3.385 122.739 119.300 0.090 0.000 2.700 296 C HA 0.297 4.761 4.460 0.007 0.000 0.529 296 C C 1.884 176.926 174.990 0.087 0.000 1.093 296 C CA -0.630 58.450 59.018 0.103 0.000 1.320 296 C CB -2.305 25.507 27.740 0.120 0.000 1.478 296 C HN 1.046 nan 8.230 nan 0.000 0.598 297 T N -2.493 112.108 114.554 0.079 0.000 2.958 297 T HA 0.056 4.411 4.350 0.007 0.000 0.256 297 T C 1.903 176.646 174.700 0.072 0.000 0.983 297 T CA -0.168 61.973 62.100 0.069 0.000 0.924 297 T CB 0.141 69.040 68.868 0.052 0.000 1.136 297 T HN 0.369 nan 8.240 nan 0.000 0.506 298 R N 2.855 123.399 120.500 0.074 0.000 2.075 298 R HA -0.013 4.332 4.340 0.007 0.000 0.230 298 R C 2.104 178.453 176.300 0.082 0.000 1.140 298 R CA 2.056 58.196 56.100 0.067 0.000 0.928 298 R CB -1.711 28.625 30.300 0.060 0.000 0.834 298 R HN 0.629 nan 8.270 nan 0.000 0.429 299 T N -0.456 114.165 114.554 0.112 0.000 3.240 299 T HA 0.334 4.688 4.350 0.007 0.000 0.248 299 T C 1.221 176.049 174.700 0.212 0.000 0.929 299 T CA -0.416 61.761 62.100 0.129 0.000 0.939 299 T CB -0.893 68.029 68.868 0.089 0.000 1.114 299 T HN 0.383 nan 8.240 nan 0.000 0.558 300 I N -2.990 117.679 120.570 0.165 0.000 3.974 300 I HA 0.576 4.751 4.170 0.007 0.000 0.334 300 I C 1.142 177.365 176.117 0.177 0.000 1.437 300 I CA -0.779 60.607 61.300 0.144 0.000 1.113 300 I CB -0.458 37.577 38.000 0.059 0.000 1.063 300 I HN 0.333 nan 8.210 nan 0.000 0.400 301 G N 2.524 111.417 108.800 0.156 0.000 2.314 301 G HA2 -0.254 3.710 3.960 0.007 0.000 0.292 301 G HA3 -0.254 3.710 3.960 0.007 0.000 0.292 301 G C 0.521 175.516 174.900 0.159 0.000 1.059 301 G CA 0.521 45.710 45.100 0.148 0.000 0.982 301 G HN 0.514 nan 8.290 nan 0.000 0.505 302 L N -0.846 120.440 121.223 0.105 0.000 2.201 302 L HA -0.064 4.281 4.340 0.007 0.000 0.212 302 L C 2.796 179.619 176.870 -0.078 0.000 1.105 302 L CA 1.871 56.710 54.840 -0.002 0.000 0.775 302 L CB -0.292 41.764 42.059 -0.005 0.000 0.913 302 L HN 0.495 nan 8.230 nan 0.000 0.440 303 E N -0.298 119.885 120.200 -0.028 0.000 2.070 303 E HA -0.263 4.091 4.350 0.007 0.000 0.197 303 E C 1.995 178.563 176.600 -0.053 0.000 1.004 303 E CA 1.930 58.308 56.400 -0.037 0.000 0.805 303 E CB -1.036 28.658 29.700 -0.010 0.000 0.744 303 E HN 0.471 nan 8.360 nan 0.000 0.451 304 T N -1.281 113.254 114.554 -0.032 0.000 3.077 304 T HA -0.078 4.276 4.350 0.007 0.000 0.269 304 T C 1.403 176.050 174.700 -0.087 0.000 1.146 304 T CA 1.164 63.249 62.100 -0.026 0.000 1.091 304 T CB -0.347 68.540 68.868 0.031 0.000 0.892 304 T HN 0.192 nan 8.240 nan 0.000 0.533 305 V N -4.442 115.353 119.914 -0.197 0.000 3.382 305 V HA 0.682 4.806 4.120 0.007 0.000 0.296 305 V C 1.424 177.364 176.094 -0.256 0.000 1.529 305 V CA -0.174 61.956 62.300 -0.282 0.000 1.048 305 V CB -0.597 30.843 31.823 -0.639 0.000 0.878 305 V HN 0.550 nan 8.190 nan 0.000 0.442 306 G N 1.324 110.010 108.800 -0.190 0.000 2.273 306 G HA2 -0.196 3.769 3.960 0.007 0.000 0.280 306 G HA3 -0.196 3.769 3.960 0.007 0.000 0.280 306 G C 0.021 174.814 174.900 -0.178 0.000 1.047 306 G CA 0.302 45.314 45.100 -0.146 0.000 0.869 306 G HN 0.857 nan 8.290 nan 0.000 0.502 307 V N 0.193 119.975 119.914 -0.221 0.000 2.508 307 V HA 0.227 4.351 4.120 0.007 0.000 0.281 307 V C 1.066 177.084 176.094 -0.127 0.000 1.041 307 V CA 0.032 62.209 62.300 -0.206 0.000 1.016 307 V CB 1.256 32.937 31.823 -0.237 0.000 0.984 307 V HN 0.400 nan 8.190 nan 0.000 0.478 308 K N 5.292 125.627 120.400 -0.108 0.000 2.322 308 K HA 0.522 4.846 4.320 0.007 0.000 0.283 308 K C -0.276 176.289 176.600 -0.059 0.000 1.042 308 K CA -0.118 56.125 56.287 -0.073 0.000 0.958 308 K CB 0.745 33.205 32.500 -0.066 0.000 0.984 308 K HN 0.729 nan 8.250 nan 0.000 0.473 309 I N -0.333 120.213 120.570 -0.040 0.000 2.646 309 I HA 0.369 4.543 4.170 0.007 0.000 0.299 309 I C -0.314 175.792 176.117 -0.018 0.000 1.036 309 I CA -1.157 60.128 61.300 -0.025 0.000 1.074 309 I CB 1.756 39.750 38.000 -0.011 0.000 1.258 309 I HN 0.370 nan 8.210 nan 0.000 0.430 310 N N 4.332 123.023 118.700 -0.014 0.000 2.423 310 N HA -0.043 4.701 4.740 0.007 0.000 0.275 310 N C 0.781 176.290 175.510 -0.002 0.000 1.283 310 N CA 0.490 53.534 53.050 -0.009 0.000 0.932 310 N CB 0.517 39.000 38.487 -0.007 0.000 1.185 310 N HN 0.662 nan 8.380 nan 0.000 0.483 311 E N 3.631 123.829 120.200 -0.003 0.000 2.077 311 E HA -0.216 4.138 4.350 0.007 0.000 0.193 311 E C 1.383 177.987 176.600 0.006 0.000 0.989 311 E CA 0.957 57.358 56.400 0.002 0.000 0.800 311 E CB -0.007 29.693 29.700 -0.001 0.000 0.746 311 E HN 0.727 nan 8.360 nan 0.000 0.452 312 K N 0.596 120.999 120.400 0.005 0.000 1.985 312 K HA -0.134 4.190 4.320 0.007 0.000 0.210 312 K C 2.207 178.814 176.600 0.012 0.000 1.047 312 K CA 2.149 58.441 56.287 0.008 0.000 0.932 312 K CB -0.167 32.336 32.500 0.005 0.000 0.716 312 K HN 0.226 nan 8.250 nan 0.000 0.439 313 T N -3.919 110.642 114.554 0.011 0.000 2.976 313 T HA 0.190 4.544 4.350 0.007 0.000 0.257 313 T C 1.487 176.200 174.700 0.022 0.000 1.051 313 T CA 1.032 63.142 62.100 0.017 0.000 1.141 313 T CB 0.210 69.087 68.868 0.014 0.000 0.881 313 T HN 0.494 nan 8.240 nan 0.000 0.461 314 G N 1.245 110.057 108.800 0.019 0.000 2.179 314 G HA2 -0.160 3.804 3.960 0.007 0.000 0.220 314 G HA3 -0.160 3.804 3.960 0.007 0.000 0.220 314 G C 0.068 174.983 174.900 0.024 0.000 0.990 314 G CA -0.115 45.000 45.100 0.025 0.000 0.646 314 G HN 0.608 nan 8.290 nan 0.000 0.517 315 K N 0.417 120.828 120.400 0.017 0.000 2.202 315 K HA 0.541 4.865 4.320 0.007 0.000 0.264 315 K C 0.530 177.131 176.600 0.003 0.000 1.010 315 K CA -0.379 55.916 56.287 0.014 0.000 0.940 315 K CB 1.132 33.638 32.500 0.009 0.000 0.983 315 K HN 0.316 nan 8.250 nan 0.000 0.475 316 I N 4.198 124.769 120.570 0.002 0.000 2.307 316 I HA 0.156 4.330 4.170 0.007 0.000 0.289 316 I C -2.121 173.981 176.117 -0.024 0.000 1.021 316 I CA -2.307 58.986 61.300 -0.012 0.000 1.224 316 I CB 1.201 39.197 38.000 -0.005 0.000 1.376 316 I HN 0.144 nan 8.210 nan 0.000 0.470 317 P HA 0.149 nan 4.420 nan 0.000 0.269 317 P C -0.692 176.578 177.300 -0.051 0.000 1.209 317 P CA -0.029 63.044 63.100 -0.046 0.000 0.776 317 P CB 1.066 32.739 31.700 -0.045 0.000 0.876 318 V N 1.231 121.112 119.914 -0.055 0.000 3.000 318 V HA 0.308 4.432 4.120 0.007 0.000 0.300 318 V C 0.007 176.075 176.094 -0.043 0.000 1.251 318 V CA -0.503 61.770 62.300 -0.045 0.000 0.972 318 V CB 2.386 34.193 31.823 -0.025 0.000 1.065 318 V HN 0.738 nan 8.190 nan 0.000 0.431 319 T N 0.386 114.926 114.554 -0.023 0.000 2.748 319 T HA 0.105 4.459 4.350 0.007 0.000 0.304 319 T C 0.983 175.684 174.700 0.000 0.000 1.041 319 T CA 0.457 62.550 62.100 -0.011 0.000 1.033 319 T CB 0.575 69.446 68.868 0.005 0.000 0.995 319 T HN 0.902 nan 8.240 nan 0.000 0.536 320 D N -0.611 119.790 120.400 0.002 0.000 2.403 320 D HA -0.102 4.543 4.640 0.007 0.000 0.227 320 D C 0.917 177.256 176.300 0.065 0.000 0.995 320 D CA 0.647 54.658 54.000 0.018 0.000 0.928 320 D CB -0.264 40.549 40.800 0.021 0.000 0.887 320 D HN 0.850 nan 8.370 nan 0.000 0.529 321 E N -0.411 119.833 120.200 0.074 0.000 2.558 321 E HA 0.081 4.435 4.350 0.007 0.000 0.205 321 E C -0.475 176.219 176.600 0.156 0.000 1.006 321 E CA -0.196 56.265 56.400 0.101 0.000 0.961 321 E CB 0.276 30.036 29.700 0.099 0.000 1.044 321 E HN 0.010 nan 8.360 nan 0.000 0.465 322 E N 0.423 120.713 120.200 0.149 0.000 2.791 322 E HA -0.252 4.102 4.350 0.007 0.000 0.271 322 E C -0.311 176.481 176.600 0.321 0.000 1.044 322 E CA 0.623 57.136 56.400 0.188 0.000 0.814 322 E CB -1.206 28.601 29.700 0.178 0.000 1.400 322 E HN 0.290 nan 8.360 nan 0.000 0.423 323 Q N 0.892 120.822 119.800 0.217 0.000 2.257 323 Q HA 0.375 4.720 4.340 0.007 0.000 0.255 323 Q C 0.374 176.292 176.000 -0.136 0.000 0.920 323 Q CA 0.092 55.868 55.803 -0.046 0.000 0.927 323 Q CB 0.919 29.620 28.738 -0.062 0.000 1.229 323 Q HN 0.284 nan 8.270 nan 0.000 0.433 324 T N 0.404 114.809 114.554 -0.248 0.000 2.754 324 T HA 0.039 4.393 4.350 0.007 0.000 0.286 324 T C 1.321 175.895 174.700 -0.211 0.000 0.997 324 T CA -0.083 61.898 62.100 -0.198 0.000 0.982 324 T CB 0.428 69.165 68.868 -0.218 0.000 1.027 324 T HN 0.825 nan 8.240 nan 0.000 0.529 325 N N -0.014 118.584 118.700 -0.169 0.000 2.272 325 N HA -0.108 4.637 4.740 0.007 0.000 0.185 325 N C 0.301 175.698 175.510 -0.187 0.000 1.014 325 N CA 0.719 53.679 53.050 -0.149 0.000 0.870 325 N CB -0.987 37.432 38.487 -0.113 0.000 0.975 325 N HN 0.436 nan 8.380 nan 0.000 0.433 326 V N 3.434 123.183 119.914 -0.274 0.000 2.389 326 V HA 0.155 4.279 4.120 0.007 0.000 0.264 326 V C -1.157 174.683 176.094 -0.424 0.000 1.049 326 V CA -1.266 60.827 62.300 -0.347 0.000 0.932 326 V CB 1.230 32.747 31.823 -0.509 0.000 1.011 326 V HN 0.127 nan 8.190 nan 0.000 0.475 327 P HA -0.189 nan 4.420 nan 0.000 0.220 327 P C 0.942 178.135 177.300 -0.179 0.000 1.144 327 P CA 1.577 64.574 63.100 -0.173 0.000 0.800 327 P CB 0.014 31.712 31.700 -0.003 0.000 0.772 328 Y N -2.070 118.121 120.300 -0.182 0.000 2.462 328 Y HA 0.461 5.016 4.550 0.007 0.000 0.261 328 Y C 0.848 176.672 175.900 -0.127 0.000 1.146 328 Y CA -0.982 57.057 58.100 -0.103 0.000 1.283 328 Y CB -0.672 37.739 38.460 -0.082 0.000 1.090 328 Y HN -0.247 nan 8.280 nan 0.000 0.526 329 I N 1.295 121.469 120.570 -0.660 0.000 2.377 329 I HA 0.316 4.490 4.170 0.007 0.000 0.293 329 I C -1.169 174.644 176.117 -0.507 0.000 0.987 329 I CA -0.872 60.168 61.300 -0.434 0.000 1.185 329 I CB 1.164 38.817 38.000 -0.579 0.000 1.341 329 I HN -0.031 nan 8.210 nan 0.000 0.455 330 Y N 3.877 124.189 120.300 0.021 0.000 2.598 330 Y HA 0.799 5.354 4.550 0.007 0.000 0.340 330 Y C 0.086 176.010 175.900 0.040 0.000 1.038 330 Y CA -0.910 57.203 58.100 0.020 0.000 1.100 330 Y CB 2.038 40.520 38.460 0.036 0.000 1.281 330 Y HN 0.522 nan 8.280 nan 0.000 0.488 331 A N 2.303 125.243 122.820 0.201 0.000 2.414 331 A HA 0.862 5.187 4.320 0.007 0.000 0.306 331 A C -1.793 175.867 177.584 0.127 0.000 1.054 331 A CA -0.594 51.520 52.037 0.128 0.000 0.724 331 A CB 1.183 20.224 19.000 0.070 0.000 1.267 331 A HN 0.513 nan 8.150 nan 0.000 0.418 332 I N 0.951 121.584 120.570 0.106 0.000 2.722 332 I HA 0.693 4.868 4.170 0.007 0.000 0.295 332 I C 0.874 177.047 176.117 0.093 0.000 1.161 332 I CA 0.938 62.300 61.300 0.103 0.000 1.032 332 I CB 1.282 39.332 38.000 0.082 0.000 1.244 332 I HN 1.514 nan 8.210 nan 0.000 0.421 333 G N 6.132 114.999 108.800 0.111 0.000 2.509 333 G HA2 -0.249 3.716 3.960 0.007 0.000 0.256 333 G HA3 -0.249 3.716 3.960 0.007 0.000 0.256 333 G C 0.402 175.363 174.900 0.102 0.000 1.152 333 G CA 0.440 45.599 45.100 0.099 0.000 0.951 333 G HN 0.460 nan 8.290 nan 0.000 0.559 334 D N 0.896 121.348 120.400 0.088 0.000 2.183 334 D HA 0.005 4.649 4.640 0.007 0.000 0.203 334 D C 2.558 178.904 176.300 0.077 0.000 0.969 334 D CA 1.490 55.544 54.000 0.091 0.000 0.842 334 D CB -0.278 40.579 40.800 0.095 0.000 0.957 334 D HN 0.702 nan 8.370 nan 0.000 0.484 335 I N -1.453 119.158 120.570 0.069 0.000 3.001 335 I HA -0.023 4.152 4.170 0.007 0.000 0.268 335 I C 0.612 176.754 176.117 0.043 0.000 1.267 335 I CA 0.177 61.511 61.300 0.057 0.000 1.472 335 I CB -0.434 37.600 38.000 0.056 0.000 1.089 335 I HN -0.179 nan 8.210 nan 0.000 0.468 336 L N 2.009 123.258 121.223 0.043 0.000 2.452 336 L HA 0.193 4.537 4.340 0.007 0.000 0.267 336 L C 0.638 177.506 176.870 -0.003 0.000 1.188 336 L CA 0.176 55.025 54.840 0.015 0.000 0.821 336 L CB 0.490 42.554 42.059 0.009 0.000 1.102 336 L HN 0.279 nan 8.230 nan 0.000 0.470 337 E N 1.129 121.311 120.200 -0.029 0.000 2.283 337 E HA 0.228 4.583 4.350 0.007 0.000 0.278 337 E C 0.518 177.084 176.600 -0.057 0.000 1.027 337 E CA 0.108 56.489 56.400 -0.032 0.000 0.843 337 E CB 0.985 30.665 29.700 -0.033 0.000 1.062 337 E HN 0.776 nan 8.360 nan 0.000 0.401 338 G N 4.065 112.842 108.800 -0.038 0.000 2.366 338 G HA2 -0.245 3.719 3.960 0.007 0.000 0.299 338 G HA3 -0.245 3.719 3.960 0.007 0.000 0.299 338 G C -0.224 174.633 174.900 -0.072 0.000 1.020 338 G CA 0.545 45.617 45.100 -0.047 0.000 1.026 338 G HN 0.350 nan 8.290 nan 0.000 0.512 339 K N -1.241 119.136 120.400 -0.039 0.000 2.261 339 K HA 0.708 5.033 4.320 0.007 0.000 0.242 339 K C 0.311 176.960 176.600 0.082 0.000 1.083 339 K CA -1.163 55.126 56.287 0.003 0.000 0.880 339 K CB 0.920 33.415 32.500 -0.008 0.000 1.353 339 K HN 0.112 nan 8.250 nan 0.000 0.486 340 L N 1.549 122.866 121.223 0.156 0.000 2.326 340 L HA 0.265 4.609 4.340 0.007 0.000 0.278 340 L C 0.322 177.262 176.870 0.117 0.000 1.092 340 L CA -0.013 54.894 54.840 0.111 0.000 0.810 340 L CB 0.464 42.580 42.059 0.094 0.000 1.153 340 L HN 0.434 nan 8.230 nan 0.000 0.439 341 E N 5.113 125.377 120.200 0.108 0.000 2.201 341 E HA 0.406 4.761 4.350 0.007 0.000 0.272 341 E C -1.030 175.633 176.600 0.103 0.000 1.228 341 E CA -0.069 56.405 56.400 0.124 0.000 1.305 341 E CB 0.135 29.932 29.700 0.161 0.000 1.381 341 E HN 0.399 nan 8.360 nan 0.000 0.475 342 L N -0.006 121.254 121.223 0.061 0.000 2.354 342 L HA 0.327 4.672 4.340 0.007 0.000 0.264 342 L C 1.274 178.157 176.870 0.022 0.000 1.008 342 L CA -0.662 54.189 54.840 0.019 0.000 0.819 342 L CB 1.970 44.017 42.059 -0.020 0.000 1.339 342 L HN 0.099 nan 8.230 nan 0.000 0.420 343 T N 0.582 115.145 114.554 0.015 0.000 2.674 343 T HA -0.059 4.295 4.350 0.007 0.000 0.265 343 T C -1.099 173.598 174.700 -0.005 0.000 1.039 343 T CA 1.688 63.794 62.100 0.010 0.000 1.150 343 T CB -0.598 68.276 68.868 0.009 0.000 0.864 343 T HN 0.479 nan 8.240 nan 0.000 0.427 344 P HA -0.018 nan 4.420 nan 0.000 0.218 344 P C 1.596 178.866 177.300 -0.051 0.000 1.148 344 P CA 0.511 63.594 63.100 -0.029 0.000 0.822 344 P CB -0.212 31.468 31.700 -0.034 0.000 0.784 345 V N 0.632 120.513 119.914 -0.056 0.000 2.220 345 V HA -0.313 3.811 4.120 0.007 0.000 0.246 345 V C 2.518 178.574 176.094 -0.064 0.000 1.049 345 V CA 2.526 64.769 62.300 -0.096 0.000 1.003 345 V CB -1.765 30.028 31.823 -0.051 0.000 0.634 345 V HN 0.117 nan 8.190 nan 0.000 0.444 346 A N -0.280 122.537 122.820 -0.005 0.000 1.892 346 A HA -0.252 4.072 4.320 0.007 0.000 0.218 346 A C 2.176 179.759 177.584 -0.002 0.000 1.188 346 A CA 2.401 54.448 52.037 0.016 0.000 0.631 346 A CB -0.699 18.317 19.000 0.028 0.000 0.822 346 A HN 0.538 nan 8.150 nan 0.000 0.447 347 I N -1.010 119.552 120.570 -0.013 0.000 2.127 347 I HA -0.333 3.841 4.170 0.007 0.000 0.241 347 I C 2.820 178.925 176.117 -0.021 0.000 1.075 347 I CA 2.035 63.327 61.300 -0.012 0.000 1.334 347 I CB -0.405 37.590 38.000 -0.008 0.000 1.040 347 I HN 0.507 nan 8.210 nan 0.000 0.405 348 Q N 1.180 120.952 119.800 -0.046 0.000 2.002 348 Q HA -0.230 4.114 4.340 0.007 0.000 0.204 348 Q C 2.192 178.157 176.000 -0.058 0.000 0.988 348 Q CA 2.564 58.329 55.803 -0.064 0.000 0.843 348 Q CB -0.377 28.294 28.738 -0.112 0.000 0.908 348 Q HN 0.482 nan 8.270 nan 0.000 0.420 349 A N 0.078 122.857 122.820 -0.069 0.000 1.873 349 A HA -0.163 4.161 4.320 0.007 0.000 0.218 349 A C 2.359 179.948 177.584 0.008 0.000 1.193 349 A CA 2.056 54.082 52.037 -0.019 0.000 0.629 349 A CB -1.764 17.266 19.000 0.049 0.000 0.826 349 A HN 0.620 nan 8.150 nan 0.000 0.447 350 G N -0.919 107.888 108.800 0.012 0.000 2.446 350 G HA2 -0.293 3.672 3.960 0.007 0.000 0.217 350 G HA3 -0.293 3.672 3.960 0.007 0.000 0.217 350 G C 1.764 176.672 174.900 0.013 0.000 1.168 350 G CA 1.179 46.287 45.100 0.013 0.000 0.771 350 G HN 0.581 nan 8.290 nan 0.000 0.551 351 R N -0.104 120.403 120.500 0.013 0.000 2.073 351 R HA 0.068 4.413 4.340 0.007 0.000 0.234 351 R C 2.585 178.905 176.300 0.033 0.000 1.134 351 R CA 1.129 57.246 56.100 0.029 0.000 0.952 351 R CB -0.374 29.937 30.300 0.018 0.000 0.850 351 R HN 0.396 nan 8.270 nan 0.000 0.433 352 L N 0.862 122.089 121.223 0.008 0.000 2.141 352 L HA -0.153 4.192 4.340 0.007 0.000 0.209 352 L C 2.455 179.312 176.870 -0.021 0.000 1.094 352 L CA 0.370 55.210 54.840 0.000 0.000 0.763 352 L CB -0.323 41.727 42.059 -0.014 0.000 0.908 352 L HN 0.294 nan 8.230 nan 0.000 0.437 353 L N 0.224 121.426 121.223 -0.035 0.000 2.083 353 L HA -0.117 4.227 4.340 0.007 0.000 0.209 353 L C 2.563 179.361 176.870 -0.121 0.000 1.083 353 L CA 1.973 56.751 54.840 -0.105 0.000 0.752 353 L CB -0.590 41.393 42.059 -0.127 0.000 0.899 353 L HN 0.100 nan 8.230 nan 0.000 0.433 354 A N -1.128 121.683 122.820 -0.015 0.000 1.969 354 A HA -0.162 4.162 4.320 0.007 0.000 0.218 354 A C 2.154 179.765 177.584 0.044 0.000 1.169 354 A CA 1.332 53.422 52.037 0.088 0.000 0.635 354 A CB -0.472 18.641 19.000 0.188 0.000 0.810 354 A HN 0.599 nan 8.150 nan 0.000 0.445 355 Q N 0.026 119.845 119.800 0.032 0.000 2.020 355 Q HA -0.160 4.184 4.340 0.007 0.000 0.202 355 Q C 2.247 178.146 176.000 -0.169 0.000 0.982 355 Q CA 1.678 57.476 55.803 -0.009 0.000 0.838 355 Q CB -0.440 28.326 28.738 0.046 0.000 0.899 355 Q HN 0.709 nan 8.270 nan 0.000 0.423 356 R N 0.166 120.573 120.500 -0.154 0.000 2.080 356 R HA -0.077 4.267 4.340 0.007 0.000 0.236 356 R C 2.588 178.709 176.300 -0.299 0.000 1.137 356 R CA 1.207 57.195 56.100 -0.185 0.000 0.943 356 R CB -0.500 29.710 30.300 -0.149 0.000 0.846 356 R HN 0.204 nan 8.270 nan 0.000 0.431 357 L N -0.908 120.057 121.223 -0.430 0.000 2.012 357 L HA -0.197 4.148 4.340 0.007 0.000 0.210 357 L C 1.611 177.954 176.870 -0.877 0.000 1.073 357 L CA 1.548 55.947 54.840 -0.734 0.000 0.748 357 L CB -0.324 41.081 42.059 -1.091 0.000 0.891 357 L HN 0.278 nan 8.230 nan 0.000 0.431 358 Y N -1.814 118.260 120.300 -0.377 0.000 2.481 358 Y HA 0.297 4.851 4.550 0.007 0.000 0.247 358 Y C 1.781 177.031 175.900 -1.083 0.000 1.151 358 Y CA 0.172 57.944 58.100 -0.547 0.000 1.238 358 Y CB 0.405 38.640 38.460 -0.375 0.000 1.179 358 Y HN 0.006 nan 8.280 nan 0.000 0.524 359 G N -1.213 107.017 108.800 -0.951 0.000 3.342 359 G HA2 0.363 4.327 3.960 0.007 0.000 0.252 359 G HA3 0.363 4.327 3.960 0.007 0.000 0.252 359 G C 1.181 175.931 174.900 -0.250 0.000 1.011 359 G CA 0.022 44.636 45.100 -0.810 0.000 0.869 359 G HN 0.350 nan 8.290 nan 0.000 0.514 360 G N 0.480 109.142 108.800 -0.230 0.000 2.258 360 G HA2 -0.239 3.725 3.960 0.007 0.000 0.274 360 G HA3 -0.239 3.725 3.960 0.007 0.000 0.274 360 G C 0.501 175.358 174.900 -0.072 0.000 1.021 360 G CA 0.785 45.812 45.100 -0.121 0.000 0.798 360 G HN 1.160 nan 8.290 nan 0.000 0.507 361 S N -0.657 115.000 115.700 -0.072 0.000 2.565 361 S HA 0.532 5.007 4.470 0.007 0.000 0.276 361 S C 1.685 176.263 174.600 -0.038 0.000 1.326 361 S CA 0.852 59.033 58.200 -0.031 0.000 1.045 361 S CB 0.801 63.995 63.200 -0.010 0.000 0.918 361 S HN 1.040 nan 8.310 nan 0.000 0.505 362 T N 1.275 115.817 114.554 -0.020 0.000 3.105 362 T HA 0.219 4.573 4.350 0.007 0.000 0.253 362 T C 0.241 174.936 174.700 -0.009 0.000 1.047 362 T CA -0.295 61.794 62.100 -0.017 0.000 0.944 362 T CB -0.287 68.576 68.868 -0.010 0.000 1.016 362 T HN 0.334 nan 8.240 nan 0.000 0.544 363 V N 2.626 122.536 119.914 -0.008 0.000 2.421 363 V HA 0.215 4.339 4.120 0.007 0.000 0.271 363 V C 0.568 176.661 176.094 -0.000 0.000 1.031 363 V CA -0.271 62.028 62.300 -0.003 0.000 1.032 363 V CB -0.101 31.721 31.823 -0.003 0.000 1.009 363 V HN 0.400 nan 8.190 nan 0.000 0.477 364 K N 2.936 123.343 120.400 0.011 0.000 2.155 364 K HA 0.431 4.755 4.320 0.007 0.000 0.237 364 K C -0.143 176.472 176.600 0.026 0.000 1.040 364 K CA -0.462 55.843 56.287 0.031 0.000 0.912 364 K CB 0.878 33.408 32.500 0.049 0.000 1.137 364 K HN 0.699 nan 8.250 nan 0.000 0.498 365 C N 1.414 120.750 119.300 0.061 0.000 2.307 365 C HA 0.226 4.691 4.460 0.007 0.000 0.340 365 C C -0.630 174.358 174.990 -0.002 0.000 1.275 365 C CA -0.617 58.389 59.018 -0.020 0.000 1.811 365 C CB -0.137 27.574 27.740 -0.048 0.000 2.372 365 C HN 0.606 nan 8.230 nan 0.000 0.531 366 D N 3.655 123.998 120.400 -0.095 0.000 2.380 366 D HA 0.195 4.839 4.640 0.007 0.000 0.230 366 D C -0.057 176.181 176.300 -0.104 0.000 1.154 366 D CA 0.040 54.022 54.000 -0.030 0.000 0.859 366 D CB 0.391 41.172 40.800 -0.030 0.000 1.045 366 D HN 0.690 nan 8.370 nan 0.000 0.495 367 Y N 1.084 121.383 120.300 -0.002 0.000 2.466 367 Y HA 0.106 4.661 4.550 0.007 0.000 0.272 367 Y C 0.373 176.271 175.900 -0.003 0.000 1.169 367 Y CA -0.245 57.854 58.100 -0.002 0.000 1.285 367 Y CB 0.427 38.888 38.460 0.001 0.000 1.078 367 Y HN 0.202 nan 8.280 nan 0.000 0.523 368 D N 1.025 121.490 120.400 0.108 0.000 2.249 368 D HA 0.113 4.757 4.640 0.007 0.000 0.246 368 D C -0.048 176.271 176.300 0.032 0.000 1.114 368 D CA 0.056 54.099 54.000 0.072 0.000 0.854 368 D CB 0.333 41.172 40.800 0.065 0.000 1.132 368 D HN 0.178 nan 8.370 nan 0.000 0.461 369 N N 0.912 119.631 118.700 0.031 0.000 2.758 369 N HA -0.154 4.591 4.740 0.007 0.000 0.248 369 N C -0.614 174.882 175.510 -0.024 0.000 1.076 369 N CA 0.196 53.250 53.050 0.006 0.000 0.696 369 N CB -1.263 37.225 38.487 0.002 0.000 0.979 369 N HN 0.158 nan 8.380 nan 0.000 0.550 370 V N 2.139 122.041 119.914 -0.019 0.000 2.446 370 V HA 0.152 4.276 4.120 0.007 0.000 0.276 370 V C -1.081 174.981 176.094 -0.053 0.000 1.030 370 V CA -0.721 61.553 62.300 -0.044 0.000 1.033 370 V CB 0.693 32.495 31.823 -0.036 0.000 0.993 370 V HN 0.147 nan 8.190 nan 0.000 0.477 371 P HA 0.220 nan 4.420 nan 0.000 0.272 371 P C -0.321 176.925 177.300 -0.088 0.000 1.223 371 P CA 0.057 63.101 63.100 -0.093 0.000 0.784 371 P CB 1.117 32.748 31.700 -0.114 0.000 0.923 372 T N -0.034 114.453 114.554 -0.111 0.000 2.896 372 T HA 0.557 4.911 4.350 0.007 0.000 0.297 372 T C -1.323 173.225 174.700 -0.253 0.000 1.108 372 T CA -0.310 61.708 62.100 -0.137 0.000 1.004 372 T CB 1.145 69.980 68.868 -0.055 0.000 1.159 372 T HN 0.339 nan 8.240 nan 0.000 0.499 373 T N 2.268 116.606 114.554 -0.360 0.000 3.011 373 T HA 0.471 4.825 4.350 0.007 0.000 0.303 373 T C -0.755 173.478 174.700 -0.779 0.000 0.997 373 T CA -0.441 61.287 62.100 -0.621 0.000 1.007 373 T CB 1.316 69.726 68.868 -0.763 0.000 1.017 373 T HN 0.514 nan 8.240 nan 0.000 0.443 374 V N 4.078 123.599 119.914 -0.655 0.000 2.461 374 V HA 0.306 4.430 4.120 0.007 0.000 0.275 374 V C -0.114 175.730 176.094 -0.416 0.000 1.047 374 V CA -0.240 61.801 62.300 -0.431 0.000 0.955 374 V CB 0.248 31.871 31.823 -0.333 0.000 0.988 374 V HN 0.891 nan 8.190 nan 0.000 0.471 375 F N 2.931 122.830 119.950 -0.085 0.000 2.980 375 F HA 0.175 4.705 4.527 0.006 0.000 0.299 375 F C 1.486 177.115 175.800 -0.284 0.000 1.211 375 F CA -0.580 57.288 58.000 -0.220 0.000 1.328 375 F CB -0.129 38.694 39.000 -0.295 0.000 1.154 375 F HN 0.555 nan 8.300 nan 0.000 0.528 376 T N -2.033 112.527 114.554 0.010 0.000 2.856 376 T HA 0.049 4.403 4.350 0.007 0.000 0.306 376 T C -1.530 173.243 174.700 0.121 0.000 1.062 376 T CA -1.413 60.732 62.100 0.075 0.000 1.083 376 T CB 0.854 69.783 68.868 0.103 0.000 0.984 376 T HN -0.019 nan 8.240 nan 0.000 0.542 377 P HA -0.112 nan 4.420 nan 0.000 0.218 377 P C 0.439 177.879 177.300 0.233 0.000 1.165 377 P CA 0.742 64.022 63.100 0.301 0.000 0.922 377 P CB -0.051 31.823 31.700 0.290 0.000 0.794 378 L N 0.551 121.788 121.223 0.023 0.000 2.283 378 L HA 0.133 4.477 4.340 0.007 0.000 0.287 378 L C 0.254 177.148 176.870 0.039 0.000 1.073 378 L CA -0.231 54.533 54.840 -0.127 0.000 0.822 378 L CB -0.380 41.257 42.059 -0.703 0.000 1.186 378 L HN -0.042 nan 8.230 nan 0.000 0.436 379 E N 3.803 124.091 120.200 0.146 0.000 2.398 379 E HA 0.042 4.396 4.350 0.007 0.000 0.263 379 E C -1.378 175.309 176.600 0.146 0.000 1.046 379 E CA 0.067 56.546 56.400 0.131 0.000 0.908 379 E CB 0.750 30.568 29.700 0.197 0.000 0.963 379 E HN 0.444 nan 8.360 nan 0.000 0.431 380 Y N 1.094 121.334 120.300 -0.100 0.000 2.332 380 Y HA 0.482 5.036 4.550 0.007 0.000 0.326 380 Y C -0.502 175.325 175.900 -0.121 0.000 0.978 380 Y CA -1.099 56.961 58.100 -0.068 0.000 1.205 380 Y CB 1.137 39.552 38.460 -0.076 0.000 1.131 380 Y HN 0.494 nan 8.280 nan 0.000 0.462 381 G N 3.420 112.201 108.800 -0.032 0.000 2.420 381 G HA2 0.658 4.622 3.960 0.007 0.000 0.331 381 G HA3 0.658 4.622 3.960 0.007 0.000 0.331 381 G C -1.271 173.558 174.900 -0.117 0.000 1.168 381 G CA -0.404 44.576 45.100 -0.201 0.000 0.936 381 G HN 1.238 nan 8.290 nan 0.000 0.479 382 C N -0.975 118.210 119.300 -0.191 0.000 3.284 382 C HA 0.823 5.287 4.460 0.007 0.000 0.338 382 C C -0.818 174.108 174.990 -0.105 0.000 1.237 382 C CA -1.356 57.589 59.018 -0.121 0.000 1.276 382 C CB 0.995 28.561 27.740 -0.291 0.000 1.601 382 C HN 1.315 nan 8.230 nan 0.000 0.494 383 C N 2.871 122.127 119.300 -0.074 0.000 2.811 383 C HA 0.939 5.404 4.460 0.007 0.000 0.352 383 C C 0.668 175.642 174.990 -0.027 0.000 1.098 383 C CA 1.879 60.852 59.018 -0.075 0.000 1.295 383 C CB 0.799 28.455 27.740 -0.139 0.000 1.758 383 C HN 3.178 nan 8.230 nan 0.000 0.488 384 G N 4.227 113.028 108.800 0.001 0.000 2.464 384 G HA2 -0.007 3.957 3.960 0.007 0.000 0.216 384 G HA3 -0.007 3.957 3.960 0.007 0.000 0.216 384 G C -1.332 173.630 174.900 0.102 0.000 1.186 384 G CA -0.198 44.937 45.100 0.058 0.000 1.010 384 G HN 1.077 nan 8.290 nan 0.000 0.585 385 L N 1.328 122.650 121.223 0.164 0.000 2.360 385 L HA 0.621 4.966 4.340 0.007 0.000 0.271 385 L C 1.407 178.463 176.870 0.310 0.000 1.057 385 L CA -0.170 54.791 54.840 0.202 0.000 0.803 385 L CB 1.824 44.008 42.059 0.207 0.000 1.207 385 L HN 0.989 nan 8.230 nan 0.000 0.445 386 S N -0.115 115.756 115.700 0.286 0.000 2.624 386 S HA 0.136 4.610 4.470 0.007 0.000 0.263 386 S C 0.787 175.485 174.600 0.163 0.000 1.287 386 S CA -0.482 57.894 58.200 0.294 0.000 0.990 386 S CB 1.297 64.639 63.200 0.237 0.000 0.950 386 S HN 0.749 nan 8.310 nan 0.000 0.561 387 E N 0.944 121.180 120.200 0.060 0.000 2.031 387 E HA -0.202 4.152 4.350 0.007 0.000 0.193 387 E C 2.130 178.763 176.600 0.056 0.000 0.994 387 E CA 1.491 57.911 56.400 0.034 0.000 0.800 387 E CB -0.190 29.494 29.700 -0.028 0.000 0.752 387 E HN 0.861 nan 8.360 nan 0.000 0.447 388 E N 0.963 121.193 120.200 0.050 0.000 2.118 388 E HA -0.244 4.110 4.350 0.007 0.000 0.195 388 E C 1.788 178.429 176.600 0.067 0.000 0.992 388 E CA 1.171 57.601 56.400 0.050 0.000 0.804 388 E CB -0.328 29.398 29.700 0.042 0.000 0.741 388 E HN 0.183 nan 8.360 nan 0.000 0.458 389 K N 0.365 120.818 120.400 0.088 0.000 2.228 389 K HA 0.101 4.425 4.320 0.007 0.000 0.202 389 K C 2.122 178.806 176.600 0.140 0.000 1.051 389 K CA 0.817 57.162 56.287 0.096 0.000 0.960 389 K CB 0.032 32.590 32.500 0.097 0.000 0.743 389 K HN 0.197 nan 8.250 nan 0.000 0.458 390 A N 0.743 123.669 122.820 0.176 0.000 1.970 390 A HA -0.035 4.289 4.320 0.007 0.000 0.216 390 A C 2.223 179.958 177.584 0.252 0.000 1.170 390 A CA 0.664 52.866 52.037 0.275 0.000 0.645 390 A CB -0.251 18.874 19.000 0.209 0.000 0.816 390 A HN 0.011 nan 8.150 nan 0.000 0.447 391 V N 0.149 120.149 119.914 0.144 0.000 2.223 391 V HA -0.299 3.825 4.120 0.007 0.000 0.244 391 V C 2.540 178.687 176.094 0.088 0.000 1.045 391 V CA 2.443 64.805 62.300 0.104 0.000 1.000 391 V CB -0.686 31.172 31.823 0.059 0.000 0.635 391 V HN 0.800 nan 8.190 nan 0.000 0.445 392 E N 0.225 120.461 120.200 0.061 0.000 2.048 392 E HA -0.348 4.006 4.350 0.007 0.000 0.202 392 E C 2.327 178.923 176.600 -0.006 0.000 1.021 392 E CA 2.336 58.751 56.400 0.026 0.000 0.825 392 E CB -0.239 29.473 29.700 0.020 0.000 0.756 392 E HN 0.527 nan 8.360 nan 0.000 0.454 393 K N -0.904 119.489 120.400 -0.013 0.000 2.057 393 K HA -0.130 4.195 4.320 0.007 0.000 0.207 393 K C 1.386 177.768 176.600 -0.364 0.000 1.049 393 K CA 1.566 57.734 56.287 -0.199 0.000 0.931 393 K CB -0.081 32.273 32.500 -0.243 0.000 0.714 393 K HN 0.158 nan 8.250 nan 0.000 0.440 394 F N 0.204 120.168 119.950 0.024 0.000 2.678 394 F HA 0.309 4.841 4.527 0.007 0.000 0.305 394 F C 0.324 176.135 175.800 0.018 0.000 1.090 394 F CA 0.230 58.243 58.000 0.023 0.000 1.272 394 F CB 1.348 40.366 39.000 0.030 0.000 1.060 394 F HN 0.185 nan 8.300 nan 0.000 0.576 395 G N 1.389 110.269 108.800 0.132 0.000 3.153 395 G HA2 -0.204 3.760 3.960 0.007 0.000 0.686 395 G HA3 -0.204 3.760 3.960 0.007 0.000 0.686 395 G C 0.538 175.489 174.900 0.086 0.000 0.995 395 G CA -0.195 44.957 45.100 0.086 0.000 0.783 395 G HN 0.142 nan 8.290 nan 0.000 0.551 396 E N 0.928 121.160 120.200 0.054 0.000 2.094 396 E HA -0.270 4.084 4.350 0.007 0.000 0.232 396 E C 2.183 178.802 176.600 0.031 0.000 1.055 396 E CA 1.942 58.365 56.400 0.038 0.000 0.923 396 E CB -0.051 29.661 29.700 0.021 0.000 0.815 396 E HN 0.857 nan 8.360 nan 0.000 0.502 397 E N 0.621 120.834 120.200 0.023 0.000 2.526 397 E HA -0.116 4.238 4.350 0.007 0.000 0.198 397 E C 0.788 177.399 176.600 0.020 0.000 1.091 397 E CA 0.354 56.761 56.400 0.012 0.000 0.880 397 E CB -0.337 29.365 29.700 0.004 0.000 0.873 397 E HN 0.136 nan 8.360 nan 0.000 0.527 398 N N 0.484 119.210 118.700 0.043 0.000 2.412 398 N HA 0.058 4.803 4.740 0.007 0.000 0.184 398 N C 0.014 175.545 175.510 0.034 0.000 1.101 398 N CA 0.196 53.277 53.050 0.051 0.000 0.881 398 N CB 0.336 38.881 38.487 0.097 0.000 0.969 398 N HN 0.207 nan 8.380 nan 0.000 0.459 399 I N 1.169 121.757 120.570 0.030 0.000 2.331 399 I HA 0.219 4.394 4.170 0.007 0.000 0.292 399 I C 0.239 176.345 176.117 -0.018 0.000 0.998 399 I CA -0.607 60.700 61.300 0.012 0.000 1.267 399 I CB 1.215 39.235 38.000 0.033 0.000 1.386 399 I HN -0.107 nan 8.210 nan 0.000 0.476 400 E N 5.280 125.469 120.200 -0.018 0.000 2.187 400 E HA 0.521 4.875 4.350 0.007 0.000 0.268 400 E C -1.463 175.100 176.600 -0.061 0.000 0.896 400 E CA -0.494 55.862 56.400 -0.074 0.000 0.766 400 E CB 1.764 31.434 29.700 -0.050 0.000 1.142 400 E HN 0.287 nan 8.360 nan 0.000 0.408 401 V N 5.891 125.693 119.914 -0.186 0.000 2.326 401 V HA 0.305 4.429 4.120 0.007 0.000 0.281 401 V C -1.039 174.897 176.094 -0.262 0.000 1.015 401 V CA -0.738 61.476 62.300 -0.143 0.000 0.823 401 V CB 0.267 31.982 31.823 -0.180 0.000 1.009 401 V HN 0.607 nan 8.190 nan 0.000 0.436 402 Y N 4.982 125.227 120.300 -0.093 0.000 2.336 402 Y HA 0.595 5.149 4.550 0.007 0.000 0.335 402 Y C 0.708 176.563 175.900 -0.075 0.000 1.046 402 Y CA -0.414 57.642 58.100 -0.073 0.000 1.198 402 Y CB 0.552 38.982 38.460 -0.049 0.000 1.182 402 Y HN 0.830 nan 8.280 nan 0.000 0.502 403 H N -0.914 118.077 119.070 -0.132 0.000 3.017 403 H HA 0.835 5.395 4.556 0.008 0.000 0.346 403 H C -1.404 173.689 175.328 -0.391 0.000 1.286 403 H CA -1.165 54.660 56.048 -0.371 0.000 1.120 403 H CB 2.199 31.741 29.762 -0.366 0.000 1.860 403 H HN 0.528 nan 8.280 nan 0.000 0.542 404 S N 1.508 116.773 115.700 -0.725 0.000 2.578 404 S HA 0.329 4.803 4.470 0.007 0.000 0.285 404 S C -1.692 172.599 174.600 -0.515 0.000 1.126 404 S CA -0.849 57.022 58.200 -0.549 0.000 0.878 404 S CB 0.691 63.735 63.200 -0.259 0.000 1.091 404 S HN 0.486 nan 8.310 nan 0.000 0.450 405 F N 3.270 123.154 119.950 -0.109 0.000 2.403 405 F HA 0.689 5.221 4.527 0.009 0.000 0.320 405 F C 0.443 176.315 175.800 0.120 0.000 1.176 405 F CA 0.047 58.048 58.000 0.000 0.000 1.206 405 F CB 0.764 39.756 39.000 -0.014 0.000 1.235 405 F HN 0.651 nan 8.300 nan 0.000 0.565 406 F N -0.906 119.155 119.950 0.185 0.000 2.711 406 F HA 0.534 5.066 4.527 0.008 0.000 0.313 406 F C -2.100 173.815 175.800 0.191 0.000 1.141 406 F CA -1.670 56.398 58.000 0.113 0.000 0.941 406 F CB 1.049 40.044 39.000 -0.008 0.000 1.349 406 F HN 0.366 nan 8.300 nan 0.000 0.464 407 W N 3.960 125.320 121.300 0.100 0.000 2.463 407 W HA 0.668 5.329 4.660 0.001 0.000 0.316 407 W C -2.995 173.473 176.519 -0.084 0.000 1.004 407 W CA -3.296 54.022 57.345 -0.045 0.000 1.309 407 W CB 1.300 30.783 29.460 0.039 0.000 1.288 407 W HN 0.333 nan 8.180 nan 0.000 0.423 408 P HA -0.090 nan 4.420 nan 0.000 0.263 408 P C 1.103 178.114 177.300 -0.481 0.000 1.195 408 P CA 0.032 62.853 63.100 -0.464 0.000 0.762 408 P CB 0.725 31.809 31.700 -1.027 0.000 0.799 409 L N 4.437 125.479 121.223 -0.302 0.000 2.089 409 L HA -0.252 4.092 4.340 0.007 0.000 0.213 409 L C 1.706 178.466 176.870 -0.184 0.000 1.079 409 L CA 2.032 56.707 54.840 -0.275 0.000 0.758 409 L CB -0.886 41.075 42.059 -0.164 0.000 0.891 409 L HN 0.314 nan 8.230 nan 0.000 0.433 410 E N -1.494 118.661 120.200 -0.075 0.000 2.396 410 E HA -0.228 4.126 4.350 0.007 0.000 0.200 410 E C 1.369 178.233 176.600 0.439 0.000 1.023 410 E CA 1.260 57.771 56.400 0.185 0.000 0.857 410 E CB -0.222 29.591 29.700 0.188 0.000 0.775 410 E HN 0.621 nan 8.360 nan 0.000 0.525 411 W N -0.695 120.537 121.300 -0.115 0.000 3.107 411 W HA 0.169 4.835 4.660 0.010 0.000 0.293 411 W C 2.042 178.440 176.519 -0.200 0.000 1.239 411 W CA 0.703 58.015 57.345 -0.054 0.000 1.653 411 W CB -0.887 28.609 29.460 0.059 0.000 1.068 411 W HN 0.111 nan 8.180 nan 0.000 0.615 412 T N -2.178 112.151 114.554 -0.375 0.000 2.674 412 T HA -0.169 4.185 4.350 0.007 0.000 0.265 412 T C 1.885 176.513 174.700 -0.119 0.000 1.039 412 T CA 1.726 63.476 62.100 -0.582 0.000 1.150 412 T CB -0.872 67.554 68.868 -0.736 0.000 0.864 412 T HN -0.124 nan 8.240 nan 0.000 0.427 413 V N 3.146 122.976 119.914 -0.140 0.000 2.295 413 V HA -0.045 4.079 4.120 0.007 0.000 0.246 413 V C -0.238 175.789 176.094 -0.112 0.000 1.049 413 V CA 1.875 64.035 62.300 -0.234 0.000 1.024 413 V CB -1.397 30.020 31.823 -0.676 0.000 0.648 413 V HN 0.443 nan 8.190 nan 0.000 0.447 414 P HA -0.047 nan 4.420 nan 0.000 0.228 414 P C 0.650 178.025 177.300 0.124 0.000 1.151 414 P CA 1.058 64.218 63.100 0.101 0.000 0.770 414 P CB -0.092 31.711 31.700 0.171 0.000 0.786 415 S N -0.144 115.666 115.700 0.183 0.000 3.667 415 S HA -0.183 4.291 4.470 0.007 0.000 0.405 415 S C 0.013 174.783 174.600 0.283 0.000 0.913 415 S CA 0.448 58.816 58.200 0.280 0.000 1.288 415 S CB -1.539 61.762 63.200 0.168 0.000 0.905 415 S HN 0.497 nan 8.310 nan 0.000 0.550 416 R N 0.456 121.197 120.500 0.402 0.000 2.739 416 R HA 0.664 5.008 4.340 0.007 0.000 0.271 416 R C -0.677 175.877 176.300 0.424 0.000 1.010 416 R CA -0.494 55.768 56.100 0.270 0.000 0.897 416 R CB 0.448 30.810 30.300 0.103 0.000 1.236 416 R HN 0.065 nan 8.270 nan 0.000 0.466 417 D N 0.193 120.731 120.400 0.231 0.000 2.723 417 D HA -0.191 4.453 4.640 0.007 0.000 0.236 417 D C -0.683 175.797 176.300 0.300 0.000 1.138 417 D CA 1.140 55.311 54.000 0.284 0.000 0.676 417 D CB -0.836 40.109 40.800 0.243 0.000 1.069 417 D HN 0.660 nan 8.370 nan 0.000 0.430 418 N N 1.240 119.773 118.700 -0.278 0.000 2.441 418 N HA -0.002 4.742 4.740 0.007 0.000 0.251 418 N C 0.436 175.679 175.510 -0.445 0.000 1.242 418 N CA 0.271 52.718 53.050 -1.005 0.000 0.898 418 N CB 0.329 37.898 38.487 -1.531 0.000 1.100 418 N HN 0.051 nan 8.380 nan 0.000 0.443 419 N N 0.654 119.124 118.700 -0.383 0.000 2.727 419 N HA -0.181 4.563 4.740 0.007 0.000 0.249 419 N C -0.342 174.943 175.510 -0.375 0.000 1.048 419 N CA 0.592 53.402 53.050 -0.401 0.000 0.714 419 N CB -0.369 37.784 38.487 -0.557 0.000 0.959 419 N HN 0.650 nan 8.380 nan 0.000 0.544 420 K N -1.266 119.088 120.400 -0.077 0.000 2.380 420 K HA 0.223 4.547 4.320 0.007 0.000 0.200 420 K C 0.593 177.254 176.600 0.102 0.000 1.201 420 K CA 0.295 56.620 56.287 0.063 0.000 0.916 420 K CB 0.174 32.822 32.500 0.246 0.000 1.187 420 K HN 0.229 nan 8.250 nan 0.000 0.498 421 C N 2.479 121.721 119.300 -0.098 0.000 2.637 421 C HA 0.261 4.725 4.460 0.007 0.000 0.418 421 C C 0.146 174.897 174.990 -0.398 0.000 1.319 421 C CA -0.475 58.248 59.018 -0.491 0.000 1.949 421 C CB -1.541 25.399 27.740 -1.333 0.000 2.639 421 C HN 0.370 nan 8.230 nan 0.000 0.594 422 Y N 1.628 121.763 120.300 -0.276 0.000 2.433 422 Y HA 0.610 5.164 4.550 0.006 0.000 0.337 422 Y C -0.324 175.617 175.900 0.068 0.000 1.026 422 Y CA -0.384 57.643 58.100 -0.121 0.000 1.037 422 Y CB 0.880 39.208 38.460 -0.219 0.000 1.245 422 Y HN 0.840 nan 8.280 nan 0.000 0.443 423 A N 5.671 128.218 122.820 -0.456 0.000 2.356 423 A HA 0.895 5.219 4.320 0.007 0.000 0.323 423 A C -1.510 175.547 177.584 -0.878 0.000 1.119 423 A CA -0.839 50.828 52.037 -0.616 0.000 0.790 423 A CB 1.308 19.622 19.000 -1.144 0.000 1.273 423 A HN 0.759 nan 8.150 nan 0.000 0.452 424 K N -0.338 119.776 120.400 -0.477 0.000 2.557 424 K HA 0.657 4.982 4.320 0.007 0.000 0.261 424 K C -1.183 175.433 176.600 0.027 0.000 0.932 424 K CA -0.771 55.376 56.287 -0.233 0.000 0.829 424 K CB 1.661 34.098 32.500 -0.106 0.000 1.358 424 K HN 0.931 nan 8.250 nan 0.000 0.430 425 V N -0.056 119.908 119.914 0.084 0.000 2.667 425 V HA 0.667 4.791 4.120 0.007 0.000 0.308 425 V C -0.381 175.819 176.094 0.175 0.000 1.048 425 V CA -0.908 61.497 62.300 0.174 0.000 0.928 425 V CB 1.227 33.157 31.823 0.179 0.000 1.004 425 V HN 0.813 nan 8.190 nan 0.000 0.444 426 I N 3.032 123.712 120.570 0.184 0.000 2.362 426 I HA 0.505 4.679 4.170 0.007 0.000 0.289 426 I C -0.459 175.716 176.117 0.098 0.000 0.994 426 I CA -0.020 61.361 61.300 0.134 0.000 1.158 426 I CB 1.383 39.468 38.000 0.140 0.000 1.315 426 I HN 0.681 nan 8.210 nan 0.000 0.451 427 C N 4.760 124.113 119.300 0.089 0.000 2.456 427 C HA 0.318 4.783 4.460 0.007 0.000 0.325 427 C C 0.396 175.367 174.990 -0.031 0.000 1.217 427 C CA -0.869 58.179 59.018 0.050 0.000 1.687 427 C CB 1.064 28.895 27.740 0.152 0.000 2.270 427 C HN 0.716 nan 8.230 nan 0.000 0.499 428 N N 2.196 120.822 118.700 -0.125 0.000 2.500 428 N HA 0.252 4.997 4.740 0.007 0.000 0.236 428 N C 0.835 176.289 175.510 -0.093 0.000 1.022 428 N CA -0.458 52.462 53.050 -0.218 0.000 0.935 428 N CB 0.561 38.743 38.487 -0.508 0.000 1.147 428 N HN 0.629 nan 8.380 nan 0.000 0.512 429 L N 2.959 124.162 121.223 -0.034 0.000 2.042 429 L HA -0.148 4.196 4.340 0.007 0.000 0.210 429 L C 1.871 178.744 176.870 0.005 0.000 1.076 429 L CA 0.999 55.841 54.840 0.003 0.000 0.749 429 L CB -0.205 41.864 42.059 0.016 0.000 0.893 429 L HN 0.464 nan 8.230 nan 0.000 0.432 430 K N -0.058 120.350 120.400 0.013 0.000 2.687 430 K HA -0.109 4.215 4.320 0.007 0.000 0.197 430 K C 0.255 176.869 176.600 0.024 0.000 1.018 430 K CA 0.712 57.021 56.287 0.037 0.000 1.035 430 K CB -0.484 32.070 32.500 0.090 0.000 0.834 430 K HN 0.236 nan 8.250 nan 0.000 0.496 431 D N -0.272 120.123 120.400 -0.009 0.000 2.755 431 D HA 0.039 4.683 4.640 0.007 0.000 0.293 431 D C -0.709 175.580 176.300 -0.017 0.000 1.642 431 D CA -0.103 53.887 54.000 -0.017 0.000 0.825 431 D CB -0.010 40.752 40.800 -0.064 0.000 1.303 431 D HN -0.052 nan 8.370 nan 0.000 0.434 432 N N 1.558 120.254 118.700 -0.006 0.000 2.818 432 N HA -0.185 4.560 4.740 0.007 0.000 0.250 432 N C -0.886 174.621 175.510 -0.006 0.000 1.108 432 N CA 1.138 54.187 53.050 -0.002 0.000 0.745 432 N CB -1.176 37.309 38.487 -0.002 0.000 1.104 432 N HN 0.538 nan 8.380 nan 0.000 0.557 433 E N -1.279 118.916 120.200 -0.007 0.000 2.230 433 E HA -0.276 4.078 4.350 0.007 0.000 0.206 433 E C 0.053 176.640 176.600 -0.022 0.000 1.309 433 E CA 0.559 56.959 56.400 0.000 0.000 0.697 433 E CB -0.680 29.044 29.700 0.039 0.000 1.146 433 E HN 0.321 nan 8.360 nan 0.000 0.363 434 R N 0.553 121.022 120.500 -0.052 0.000 2.484 434 R HA 0.070 4.415 4.340 0.007 0.000 0.293 434 R C -0.277 176.000 176.300 -0.039 0.000 1.023 434 R CA 0.111 56.179 56.100 -0.052 0.000 1.037 434 R CB 0.674 30.921 30.300 -0.088 0.000 0.951 434 R HN 0.114 nan 8.270 nan 0.000 0.418 435 V N 7.653 127.570 119.914 0.005 0.000 2.324 435 V HA -0.028 4.096 4.120 0.007 0.000 0.244 435 V C 1.128 177.251 176.094 0.048 0.000 1.144 435 V CA 0.394 62.725 62.300 0.051 0.000 1.158 435 V CB 0.102 31.986 31.823 0.101 0.000 1.254 435 V HN 0.771 nan 8.190 nan 0.000 0.492 436 V N 1.605 121.529 119.914 0.018 0.000 3.649 436 V HA 0.576 4.700 4.120 0.007 0.000 0.275 436 V C 0.841 176.999 176.094 0.107 0.000 1.281 436 V CA 0.626 62.940 62.300 0.023 0.000 1.143 436 V CB -0.123 31.648 31.823 -0.087 0.000 0.892 436 V HN 0.675 nan 8.190 nan 0.000 0.441 437 G N -0.302 108.593 108.800 0.158 0.000 2.753 437 G HA2 0.613 4.578 3.960 0.007 0.000 0.297 437 G HA3 0.613 4.578 3.960 0.007 0.000 0.297 437 G C -1.950 173.142 174.900 0.321 0.000 1.430 437 G CA -0.589 44.666 45.100 0.258 0.000 1.040 437 G HN 0.212 nan 8.290 nan 0.000 0.530 438 F N 1.873 121.843 119.950 0.034 0.000 2.561 438 F HA 0.751 5.283 4.527 0.007 0.000 0.313 438 F C -1.218 174.468 175.800 -0.190 0.000 1.126 438 F CA -0.669 57.323 58.000 -0.014 0.000 0.918 438 F CB 2.095 40.985 39.000 -0.184 0.000 1.199 438 F HN 0.580 nan 8.300 nan 0.000 0.444 439 H N 3.567 122.493 119.070 -0.239 0.000 3.029 439 H HA 0.691 5.252 4.556 0.007 0.000 0.358 439 H C -1.553 173.815 175.328 0.066 0.000 1.129 439 H CA -0.954 55.154 56.048 0.099 0.000 1.230 439 H CB 2.140 32.061 29.762 0.264 0.000 1.827 439 H HN 0.560 nan 8.280 nan 0.000 0.530 440 V N 3.691 123.834 119.914 0.382 0.000 2.777 440 V HA 0.502 4.626 4.120 0.007 0.000 0.306 440 V C -1.839 174.510 176.094 0.425 0.000 1.112 440 V CA -0.729 61.803 62.300 0.387 0.000 0.917 440 V CB 1.817 33.886 31.823 0.411 0.000 1.018 440 V HN 0.629 nan 8.190 nan 0.000 0.426 441 L N 7.332 128.755 121.223 0.333 0.000 2.318 441 L HA 1.059 5.403 4.340 0.007 0.000 0.277 441 L C 0.007 176.975 176.870 0.164 0.000 1.008 441 L CA 1.083 56.052 54.840 0.215 0.000 0.846 441 L CB 0.853 42.959 42.059 0.079 0.000 1.220 441 L HN 1.071 nan 8.230 nan 0.000 0.423 442 G N 4.255 113.173 108.800 0.197 0.000 2.342 442 G HA2 0.392 4.356 3.960 0.007 0.000 0.297 442 G HA3 0.392 4.356 3.960 0.007 0.000 0.297 442 G C -3.416 171.615 174.900 0.218 0.000 1.313 442 G CA -0.694 44.503 45.100 0.163 0.000 0.830 442 G HN 0.377 nan 8.290 nan 0.000 0.506 443 P HA 0.180 nan 4.420 nan 0.000 0.272 443 P C -0.169 177.259 177.300 0.213 0.000 1.223 443 P CA -0.014 63.235 63.100 0.248 0.000 0.784 443 P CB 0.428 32.277 31.700 0.249 0.000 0.923 444 N N -0.271 118.561 118.700 0.219 0.000 2.710 444 N HA -0.252 4.492 4.740 0.007 0.000 0.249 444 N C 1.171 176.795 175.510 0.189 0.000 1.059 444 N CA 0.983 54.150 53.050 0.195 0.000 0.720 444 N CB -1.688 36.884 38.487 0.141 0.000 0.983 444 N HN 0.596 nan 8.380 nan 0.000 0.544 445 A N 0.133 123.071 122.820 0.196 0.000 1.958 445 A HA -0.098 4.226 4.320 0.007 0.000 0.221 445 A C 2.322 179.973 177.584 0.113 0.000 1.178 445 A CA 2.341 54.477 52.037 0.165 0.000 0.642 445 A CB -0.877 18.201 19.000 0.129 0.000 0.816 445 A HN 0.556 nan 8.150 nan 0.000 0.453 446 G N -0.315 108.546 108.800 0.102 0.000 2.433 446 G HA2 -0.192 3.772 3.960 0.007 0.000 0.216 446 G HA3 -0.192 3.772 3.960 0.007 0.000 0.216 446 G C 1.342 176.291 174.900 0.082 0.000 1.186 446 G CA 0.942 46.089 45.100 0.079 0.000 0.779 446 G HN 0.551 nan 8.290 nan 0.000 0.543 447 E N 0.683 120.946 120.200 0.105 0.000 2.085 447 E HA -0.114 4.240 4.350 0.007 0.000 0.194 447 E C 2.834 179.479 176.600 0.075 0.000 0.994 447 E CA 0.967 57.410 56.400 0.073 0.000 0.801 447 E CB -0.860 28.884 29.700 0.073 0.000 0.743 447 E HN 0.327 nan 8.360 nan 0.000 0.453 448 V N 1.726 121.715 119.914 0.124 0.000 2.233 448 V HA -0.264 3.860 4.120 0.007 0.000 0.247 448 V C 2.471 178.688 176.094 0.204 0.000 1.050 448 V CA 2.408 64.823 62.300 0.191 0.000 1.010 448 V CB -1.059 30.903 31.823 0.232 0.000 0.637 448 V HN 0.293 nan 8.190 nan 0.000 0.444 449 T N -0.967 113.661 114.554 0.124 0.000 2.746 449 T HA -0.272 4.082 4.350 0.007 0.000 0.267 449 T C 1.861 176.475 174.700 -0.143 0.000 1.039 449 T CA 1.728 63.807 62.100 -0.035 0.000 1.142 449 T CB -0.291 68.568 68.868 -0.014 0.000 0.866 449 T HN 0.421 nan 8.240 nan 0.000 0.444 450 Q N 1.314 121.065 119.800 -0.081 0.000 1.991 450 Q HA -0.157 4.187 4.340 0.007 0.000 0.213 450 Q C 2.455 178.352 176.000 -0.171 0.000 1.022 450 Q CA 2.521 58.258 55.803 -0.110 0.000 0.877 450 Q CB -1.278 27.418 28.738 -0.069 0.000 0.970 450 Q HN 0.504 nan 8.270 nan 0.000 0.414 451 G N -0.994 107.687 108.800 -0.197 0.000 2.513 451 G HA2 -0.294 3.671 3.960 0.007 0.000 0.219 451 G HA3 -0.294 3.671 3.960 0.007 0.000 0.219 451 G C 1.215 175.846 174.900 -0.447 0.000 1.160 451 G CA 1.187 46.091 45.100 -0.327 0.000 0.767 451 G HN 0.432 nan 8.290 nan 0.000 0.571 452 F N 1.707 121.401 119.950 -0.427 0.000 2.216 452 F HA 0.100 4.631 4.527 0.007 0.000 0.300 452 F C 3.003 178.491 175.800 -0.520 0.000 1.085 452 F CA 0.755 58.399 58.000 -0.594 0.000 1.326 452 F CB -0.313 37.942 39.000 -1.242 0.000 1.027 452 F HN 0.256 nan 8.300 nan 0.000 0.497 453 A N 0.232 122.866 122.820 -0.310 0.000 1.877 453 A HA -0.094 4.230 4.320 0.007 0.000 0.216 453 A C 2.467 179.952 177.584 -0.165 0.000 1.186 453 A CA 1.763 53.663 52.037 -0.227 0.000 0.620 453 A CB -1.321 17.564 19.000 -0.191 0.000 0.822 453 A HN 0.299 nan 8.150 nan 0.000 0.443 454 A N 0.001 122.718 122.820 -0.172 0.000 1.892 454 A HA 0.062 4.386 4.320 0.007 0.000 0.218 454 A C 2.534 180.036 177.584 -0.136 0.000 1.188 454 A CA 2.474 54.425 52.037 -0.143 0.000 0.631 454 A CB -1.176 17.734 19.000 -0.151 0.000 0.822 454 A HN 1.191 nan 8.150 nan 0.000 0.447 455 A N -1.029 121.686 122.820 -0.175 0.000 1.940 455 A HA -0.052 4.272 4.320 0.007 0.000 0.219 455 A C 2.073 179.612 177.584 -0.074 0.000 1.176 455 A CA 1.771 53.728 52.037 -0.132 0.000 0.631 455 A CB -0.514 18.391 19.000 -0.158 0.000 0.814 455 A HN 0.429 nan 8.150 nan 0.000 0.446 456 L N -0.356 120.820 121.223 -0.078 0.000 2.056 456 L HA -0.098 4.247 4.340 0.007 0.000 0.207 456 L C 2.352 179.200 176.870 -0.037 0.000 1.078 456 L CA 1.591 56.405 54.840 -0.044 0.000 0.749 456 L CB -0.309 41.719 42.059 -0.051 0.000 0.901 456 L HN 0.206 nan 8.230 nan 0.000 0.433 457 K N -0.998 119.371 120.400 -0.053 0.000 2.280 457 K HA -0.086 4.238 4.320 0.007 0.000 0.202 457 K C 1.483 178.063 176.600 -0.034 0.000 1.047 457 K CA 1.009 57.271 56.287 -0.040 0.000 0.942 457 K CB -0.459 32.010 32.500 -0.051 0.000 0.739 457 K HN 0.378 nan 8.250 nan 0.000 0.457 458 C N 1.074 120.349 119.300 -0.041 0.000 2.480 458 C HA 0.220 4.684 4.460 0.007 0.000 0.317 458 C C 1.102 176.079 174.990 -0.022 0.000 1.300 458 C CA -0.328 58.670 59.018 -0.034 0.000 1.706 458 C CB -1.303 26.409 27.740 -0.046 0.000 1.840 458 C HN 0.606 nan 8.230 nan 0.000 0.596 459 G N 1.724 110.514 108.800 -0.015 0.000 2.366 459 G HA2 -0.281 3.683 3.960 0.007 0.000 0.299 459 G HA3 -0.281 3.683 3.960 0.007 0.000 0.299 459 G C 0.024 174.920 174.900 -0.007 0.000 1.020 459 G CA 0.304 45.400 45.100 -0.007 0.000 1.026 459 G HN 0.712 nan 8.290 nan 0.000 0.512 460 L N 1.549 122.769 121.223 -0.005 0.000 2.578 460 L HA 0.486 4.831 4.340 0.007 0.000 0.279 460 L C 1.120 177.995 176.870 0.008 0.000 1.227 460 L CA 1.020 55.863 54.840 0.005 0.000 0.900 460 L CB 0.485 42.560 42.059 0.026 0.000 1.144 460 L HN 0.569 nan 8.230 nan 0.000 0.496 461 T N 1.053 115.608 114.554 0.000 0.000 2.895 461 T HA 0.318 4.672 4.350 0.007 0.000 0.283 461 T C 0.862 175.550 174.700 -0.021 0.000 1.014 461 T CA -0.460 61.635 62.100 -0.010 0.000 1.037 461 T CB 1.591 70.451 68.868 -0.013 0.000 1.006 461 T HN 0.710 nan 8.240 nan 0.000 0.468 462 K N 1.586 121.956 120.400 -0.051 0.000 2.127 462 K HA -0.272 4.052 4.320 0.007 0.000 0.208 462 K C 2.261 178.791 176.600 -0.116 0.000 1.047 462 K CA 2.512 58.719 56.287 -0.132 0.000 0.927 462 K CB -0.451 31.898 32.500 -0.251 0.000 0.716 462 K HN 0.880 nan 8.250 nan 0.000 0.450 463 Q N -0.505 119.254 119.800 -0.067 0.000 2.245 463 Q HA -0.120 4.224 4.340 0.007 0.000 0.201 463 Q C 1.854 177.838 176.000 -0.027 0.000 0.955 463 Q CA 1.035 56.810 55.803 -0.046 0.000 0.870 463 Q CB -0.110 28.613 28.738 -0.025 0.000 0.945 463 Q HN 0.461 nan 8.270 nan 0.000 0.461 464 Q N 0.343 120.131 119.800 -0.019 0.000 2.083 464 Q HA -0.085 4.260 4.340 0.007 0.000 0.198 464 Q C 2.099 178.102 176.000 0.004 0.000 0.969 464 Q CA 1.103 56.901 55.803 -0.008 0.000 0.838 464 Q CB -0.085 28.649 28.738 -0.007 0.000 0.900 464 Q HN 0.350 nan 8.270 nan 0.000 0.436 465 L N 1.691 122.923 121.223 0.015 0.000 2.012 465 L HA -0.217 4.127 4.340 0.007 0.000 0.210 465 L C 1.331 178.226 176.870 0.041 0.000 1.073 465 L CA 2.041 56.917 54.840 0.061 0.000 0.748 465 L CB -0.590 41.515 42.059 0.077 0.000 0.891 465 L HN 0.093 nan 8.230 nan 0.000 0.431 466 D N -0.535 119.859 120.400 -0.010 0.000 2.123 466 D HA -0.168 4.477 4.640 0.007 0.000 0.196 466 D C 2.376 178.677 176.300 0.001 0.000 0.992 466 D CA 1.692 55.683 54.000 -0.016 0.000 0.833 466 D CB -0.411 40.362 40.800 -0.045 0.000 0.954 466 D HN 0.594 nan 8.370 nan 0.000 0.455 467 S N -0.505 115.194 115.700 -0.002 0.000 2.500 467 S HA -0.064 4.411 4.470 0.007 0.000 0.239 467 S C 0.901 175.503 174.600 0.004 0.000 0.989 467 S CA 0.359 58.559 58.200 -0.000 0.000 0.951 467 S CB -0.580 62.617 63.200 -0.005 0.000 0.759 467 S HN 0.038 nan 8.310 nan 0.000 0.523 468 T N 4.354 118.917 114.554 0.014 0.000 2.780 468 T HA 0.456 4.810 4.350 0.007 0.000 0.294 468 T C 0.079 174.796 174.700 0.028 0.000 0.949 468 T CA -0.658 61.452 62.100 0.016 0.000 1.074 468 T CB 0.621 69.504 68.868 0.025 0.000 0.910 468 T HN 0.102 nan 8.240 nan 0.000 0.501 469 I N 2.751 123.332 120.570 0.018 0.000 2.519 469 I HA 0.306 4.481 4.170 0.007 0.000 0.287 469 I C 1.390 177.532 176.117 0.041 0.000 1.047 469 I CA -0.559 60.756 61.300 0.024 0.000 1.381 469 I CB 0.209 38.216 38.000 0.012 0.000 1.417 469 I HN 0.724 nan 8.210 nan 0.000 0.540 470 G N 5.838 114.671 108.800 0.054 0.000 2.667 470 G HA2 0.452 4.416 3.960 0.007 0.000 0.250 470 G HA3 0.452 4.416 3.960 0.007 0.000 0.250 470 G C -0.188 174.752 174.900 0.067 0.000 1.212 470 G CA -0.539 44.604 45.100 0.073 0.000 0.874 470 G HN 0.539 nan 8.290 nan 0.000 0.561 471 I N -0.172 120.439 120.570 0.069 0.000 2.377 471 I HA 0.309 4.484 4.170 0.007 0.000 0.293 471 I C -0.296 175.876 176.117 0.091 0.000 0.987 471 I CA -0.658 60.683 61.300 0.067 0.000 1.185 471 I CB 1.798 39.820 38.000 0.037 0.000 1.341 471 I HN 0.561 nan 8.210 nan 0.000 0.455 472 H N 6.402 125.473 119.070 0.003 0.000 2.572 472 H HA 0.578 5.138 4.556 0.007 0.000 0.359 472 H C -2.528 172.801 175.328 0.001 0.000 1.134 472 H CA -1.662 54.386 56.048 0.000 0.000 1.187 472 H CB 1.981 31.744 29.762 0.002 0.000 1.597 472 H HN 0.368 nan 8.280 nan 0.000 0.524 473 P HA 0.329 nan 4.420 nan 0.000 0.297 473 P C -1.407 175.758 177.300 -0.226 0.000 1.331 473 P CA -0.519 62.260 63.100 -0.536 0.000 0.803 473 P CB 1.403 32.799 31.700 -0.507 0.000 0.929 474 V N 2.586 122.385 119.914 -0.191 0.000 2.932 474 V HA 0.059 4.183 4.120 0.007 0.000 0.307 474 V C 1.063 177.090 176.094 -0.111 0.000 1.147 474 V CA -0.526 61.717 62.300 -0.096 0.000 0.951 474 V CB 2.013 33.815 31.823 -0.035 0.000 1.031 474 V HN 0.675 nan 8.190 nan 0.000 0.426 475 C N 2.501 121.749 119.300 -0.085 0.000 2.429 475 C HA -0.110 4.355 4.460 0.007 0.000 0.277 475 C C 2.729 177.561 174.990 -0.264 0.000 1.262 475 C CA 1.626 60.545 59.018 -0.164 0.000 1.733 475 C CB -0.869 26.875 27.740 0.006 0.000 2.010 475 C HN 1.040 nan 8.230 nan 0.000 0.483 476 A N 1.095 123.893 122.820 -0.036 0.000 2.019 476 A HA -0.223 4.102 4.320 0.007 0.000 0.219 476 A C 2.049 179.731 177.584 0.163 0.000 1.164 476 A CA 1.862 53.982 52.037 0.139 0.000 0.644 476 A CB -0.729 18.424 19.000 0.254 0.000 0.805 476 A HN 0.853 nan 8.150 nan 0.000 0.449 477 E N -0.200 120.026 120.200 0.043 0.000 2.209 477 E HA -0.236 4.118 4.350 0.007 0.000 0.196 477 E C 1.667 178.257 176.600 -0.017 0.000 0.993 477 E CA 1.340 57.772 56.400 0.053 0.000 0.819 477 E CB -0.561 29.158 29.700 0.032 0.000 0.745 477 E HN 0.434 nan 8.360 nan 0.000 0.477 478 I N 0.876 121.326 120.570 -0.200 0.000 2.236 478 I HA -0.283 3.891 4.170 0.007 0.000 0.249 478 I C 1.632 177.554 176.117 -0.326 0.000 1.102 478 I CA 1.370 62.457 61.300 -0.354 0.000 1.365 478 I CB -0.360 37.194 38.000 -0.745 0.000 1.051 478 I HN 0.117 nan 8.210 nan 0.000 0.420 479 F N 0.257 120.087 119.950 -0.200 0.000 2.365 479 F HA -0.152 4.379 4.527 0.007 0.000 0.300 479 F C 2.631 178.405 175.800 -0.044 0.000 1.090 479 F CA 1.529 59.423 58.000 -0.177 0.000 1.408 479 F CB -1.055 37.749 39.000 -0.327 0.000 1.060 479 F HN 0.241 nan 8.300 nan 0.000 0.534 480 T N -3.629 111.017 114.554 0.154 0.000 2.995 480 T HA -0.102 4.252 4.350 0.007 0.000 0.269 480 T C 1.315 176.035 174.700 0.033 0.000 1.091 480 T CA 1.383 63.549 62.100 0.111 0.000 1.128 480 T CB -0.680 68.249 68.868 0.102 0.000 0.891 480 T HN 0.233 nan 8.240 nan 0.000 0.492 481 T N -0.290 114.259 114.554 -0.009 0.000 3.448 481 T HA 0.484 4.839 4.350 0.007 0.000 0.271 481 T C -0.019 174.658 174.700 -0.038 0.000 1.002 481 T CA -0.672 61.417 62.100 -0.018 0.000 0.995 481 T CB -0.730 68.135 68.868 -0.006 0.000 1.153 481 T HN 0.300 nan 8.240 nan 0.000 0.510 482 L N 3.002 124.189 121.223 -0.060 0.000 2.404 482 L HA 0.312 4.657 4.340 0.007 0.000 0.277 482 L C 1.648 178.593 176.870 0.125 0.000 1.184 482 L CA -0.426 54.395 54.840 -0.031 0.000 1.013 482 L CB 0.358 42.369 42.059 -0.080 0.000 1.318 482 L HN 0.553 nan 8.230 nan 0.000 0.435 483 S N 0.417 116.193 115.700 0.126 0.000 2.475 483 S HA 0.076 4.550 4.470 0.007 0.000 0.224 483 S C 0.695 175.412 174.600 0.194 0.000 1.042 483 S CA -0.281 58.036 58.200 0.195 0.000 0.935 483 S CB 0.174 63.434 63.200 0.099 0.000 0.801 483 S HN 0.207 nan 8.310 nan 0.000 0.509 484 V N 4.447 124.432 119.914 0.118 0.000 2.439 484 V HA 0.332 4.457 4.120 0.007 0.000 0.271 484 V C 0.881 176.971 176.094 -0.008 0.000 1.040 484 V CA -0.153 62.183 62.300 0.061 0.000 1.002 484 V CB 0.134 32.001 31.823 0.074 0.000 1.000 484 V HN 0.651 nan 8.190 nan 0.000 0.477 485 T N 1.659 116.109 114.554 -0.173 0.000 2.882 485 T HA 0.304 4.658 4.350 0.007 0.000 0.287 485 T C 0.939 175.479 174.700 -0.267 0.000 1.014 485 T CA -0.560 61.322 62.100 -0.363 0.000 1.049 485 T CB 1.520 70.080 68.868 -0.514 0.000 1.001 485 T HN 0.583 nan 8.240 nan 0.000 0.525 486 K N 0.451 120.591 120.400 -0.433 0.000 2.025 486 K HA -0.077 4.247 4.320 0.007 0.000 0.207 486 K C 2.597 179.075 176.600 -0.203 0.000 1.049 486 K CA 1.046 57.077 56.287 -0.428 0.000 0.933 486 K CB -0.168 32.018 32.500 -0.524 0.000 0.714 486 K HN 0.729 nan 8.250 nan 0.000 0.438 487 R N 0.673 121.058 120.500 -0.192 0.000 2.096 487 R HA -0.175 4.169 4.340 0.007 0.000 0.240 487 R C 2.123 178.368 176.300 -0.093 0.000 1.139 487 R CA 2.347 58.372 56.100 -0.124 0.000 0.952 487 R CB -0.681 29.545 30.300 -0.122 0.000 0.854 487 R HN 0.264 nan 8.270 nan 0.000 0.436 488 S N -0.723 114.912 115.700 -0.107 0.000 2.462 488 S HA -0.062 4.412 4.470 0.007 0.000 0.243 488 S C 1.639 176.219 174.600 -0.034 0.000 1.003 488 S CA 1.448 59.608 58.200 -0.067 0.000 0.970 488 S CB -0.620 62.536 63.200 -0.072 0.000 0.762 488 S HN 0.833 nan 8.310 nan 0.000 0.510 489 G N 0.359 109.143 108.800 -0.027 0.000 2.212 489 G HA2 -0.186 3.778 3.960 0.007 0.000 0.266 489 G HA3 -0.186 3.778 3.960 0.007 0.000 0.266 489 G C 0.576 175.495 174.900 0.031 0.000 0.978 489 G CA 0.310 45.413 45.100 0.004 0.000 0.632 489 G HN 1.346 nan 8.290 nan 0.000 0.537 490 G N 0.160 108.979 108.800 0.032 0.000 2.391 490 G HA2 0.359 4.323 3.960 0.007 0.000 0.234 490 G HA3 0.359 4.323 3.960 0.007 0.000 0.234 490 G C 0.075 175.014 174.900 0.065 0.000 1.284 490 G CA 0.714 45.838 45.100 0.041 0.000 0.873 490 G HN 0.581 nan 8.290 nan 0.000 0.549 491 D N 0.348 120.780 120.400 0.052 0.000 2.493 491 D HA 0.042 4.686 4.640 0.007 0.000 0.240 491 D C 1.570 177.908 176.300 0.063 0.000 1.142 491 D CA 0.177 54.213 54.000 0.059 0.000 0.872 491 D CB 0.418 41.243 40.800 0.043 0.000 1.173 491 D HN 0.335 nan 8.370 nan 0.000 0.467 492 I N 0.760 121.378 120.570 0.080 0.000 4.139 492 I HA 0.131 4.305 4.170 0.007 0.000 0.335 492 I C 1.240 177.478 176.117 0.202 0.000 1.327 492 I CA -0.486 60.855 61.300 0.067 0.000 1.112 492 I CB 0.081 37.995 38.000 -0.142 0.000 1.058 492 I HN 0.267 nan 8.210 nan 0.000 0.396 493 L N 1.240 122.571 121.223 0.180 0.000 1.932 493 L HA 0.002 4.347 4.340 0.007 0.000 0.217 493 L C 1.254 178.142 176.870 0.030 0.000 1.077 493 L CA 2.108 57.009 54.840 0.101 0.000 0.765 493 L CB -0.418 41.639 42.059 -0.003 0.000 0.888 493 L HN 0.462 nan 8.230 nan 0.000 0.433 494 Q N -0.906 118.902 119.800 0.013 0.000 3.255 494 Q HA 0.386 4.731 4.340 0.007 0.000 0.231 494 Q C -1.179 174.813 176.000 -0.013 0.000 0.935 494 Q CA -0.056 55.729 55.803 -0.029 0.000 0.714 494 Q CB 0.724 29.444 28.738 -0.029 0.000 1.345 494 Q HN 0.270 nan 8.270 nan 0.000 0.463 495 S N 1.164 116.861 115.700 -0.004 0.000 3.338 495 S HA 0.220 4.694 4.470 0.007 0.000 0.247 495 S C -0.303 174.300 174.600 0.005 0.000 0.636 495 S CA 0.084 58.287 58.200 0.005 0.000 0.713 495 S CB -0.546 62.639 63.200 -0.024 0.000 0.902 495 S HN 1.122 nan 8.310 nan 0.000 0.674 496 G N 2.641 111.482 108.800 0.067 0.000 2.540 496 G HA2 0.117 4.081 3.960 0.007 0.000 0.260 496 G HA3 0.117 4.081 3.960 0.007 0.000 0.260 496 G C 1.292 176.254 174.900 0.103 0.000 0.993 496 G CA 0.665 45.814 45.100 0.083 0.000 1.327 496 G HN 2.768 nan 8.290 nan 0.000 0.485 499 G N 0.000 108.830 108.800 0.050 0.000 5.446 499 G HA2 0.000 3.964 3.960 0.007 0.000 0.244 499 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 499 G CA 0.000 45.124 45.100 0.039 0.000 0.502 499 G HN 0.000 nan 8.290 nan 0.000 0.925