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 2e4t_1_A DATA FIRST_RESID 7 DATA SEQUENCE AKVVDIRIDT SAERKPISPY IYGSNQELDA TVTAKRFGGN RTTGYNWENN DATA SEQUENCE FSNAGSDWLH YSDTYLLEDG GVPKGEWSTP ASVVTTFHDK ALSKNVPYTL DATA SEQUENCE ITLQAAGYVS ADGNGPVSQE ETAPSSRWKE VKFEKGAPFS LTPDTEDDYV DATA SEQUENCE YMDEFVNYLV NKYGNASTPT GIKGYSIDNE PALWSHTHPR IHPDNVTAKE DATA SEQUENCE LIEKSVALSK AVKKVDPYAE IFGPALYGFA AYETLQSAPD WGTEGEGYRW DATA SEQUENCE FIDYYLDKMK KASDEEGKRL LDVLDVHWYP EARGGGERIC FGADPRNIET DATA SEQUENCE NKARLQAPRT LWDPTYIEDS WIGQWKKDFL PILPNLLDSI EKYYPGTKLA DATA SEQUENCE ITEYDYGGGN HITGGIAQAD VLGIFGKYGV YLATFWGDAS NNYTEAGINL DATA SEQUENCE YTNYDGKGGK FGDTSVKCET SDIEVSSAYA SIVGEDDSKL HIILLNKNYD DATA SEQUENCE QPTTFNFSID SSKNYTIGNV WAFDRGSSNI TQRTPIVNIK DNTFTYTVPA DATA SEQUENCE LTACHIVLE 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.540 177.584 -0.074 0.000 1.274 7 A CA 0.000 52.003 52.037 -0.057 0.000 0.836 7 A CB 0.000 18.964 19.000 -0.059 0.000 0.831 8 K N 1.025 121.366 120.400 -0.099 0.000 2.258 8 K HA 0.639 4.962 4.320 0.006 0.000 0.284 8 K C -1.187 175.299 176.600 -0.191 0.000 1.051 8 K CA -0.028 56.183 56.287 -0.128 0.000 0.923 8 K CB 1.019 33.442 32.500 -0.128 0.000 1.046 8 K HN 0.704 nan 8.250 nan 0.000 0.474 9 V N 5.157 124.966 119.914 -0.176 0.000 2.531 9 V HA 0.505 4.628 4.120 0.006 0.000 0.301 9 V C -0.957 175.017 176.094 -0.200 0.000 1.034 9 V CA -0.941 61.241 62.300 -0.197 0.000 0.865 9 V CB 1.894 33.646 31.823 -0.118 0.000 0.995 9 V HN 0.534 nan 8.190 nan 0.000 0.424 10 V N 3.314 123.067 119.914 -0.269 0.000 2.588 10 V HA 0.517 4.641 4.120 0.006 0.000 0.304 10 V C -0.938 175.095 176.094 -0.102 0.000 1.042 10 V CA -0.760 61.432 62.300 -0.179 0.000 0.877 10 V CB 2.319 34.010 31.823 -0.220 0.000 0.996 10 V HN 0.813 nan 8.190 nan 0.000 0.425 11 D N 4.376 124.725 120.400 -0.084 0.000 2.198 11 D HA 0.492 5.136 4.640 0.006 0.000 0.245 11 D C -0.561 175.639 176.300 -0.168 0.000 1.079 11 D CA -0.159 53.772 54.000 -0.116 0.000 0.854 11 D CB 1.996 42.743 40.800 -0.088 0.000 1.148 11 D HN 0.165 nan 8.370 nan 0.000 0.456 12 I N 2.172 122.542 120.570 -0.332 0.000 2.389 12 I HA 0.299 4.473 4.170 0.006 0.000 0.288 12 I C 0.285 176.229 176.117 -0.289 0.000 0.999 12 I CA -0.507 60.530 61.300 -0.439 0.000 1.129 12 I CB 1.285 38.685 38.000 -1.001 0.000 1.288 12 I HN 0.065 nan 8.210 nan 0.000 0.444 13 R N 6.538 126.945 120.500 -0.156 0.000 2.439 13 R HA 0.688 5.032 4.340 0.006 0.000 0.310 13 R C -0.967 175.313 176.300 -0.033 0.000 0.955 13 R CA -0.695 55.362 56.100 -0.071 0.000 0.853 13 R CB 2.559 32.828 30.300 -0.052 0.000 1.171 13 R HN 0.538 nan 8.270 nan 0.000 0.449 14 I N 1.654 122.234 120.570 0.017 0.000 2.474 14 I HA 0.220 4.394 4.170 0.006 0.000 0.294 14 I C -0.504 175.641 176.117 0.047 0.000 1.005 14 I CA -0.626 60.697 61.300 0.039 0.000 1.113 14 I CB 2.254 40.305 38.000 0.085 0.000 1.289 14 I HN 0.360 nan 8.210 nan 0.000 0.436 15 D N 3.461 123.882 120.400 0.035 0.000 2.473 15 D HA 0.134 4.777 4.640 0.006 0.000 0.253 15 D C 0.901 177.226 176.300 0.040 0.000 1.233 15 D CA -0.398 53.626 54.000 0.039 0.000 0.908 15 D CB 1.514 42.327 40.800 0.022 0.000 1.170 15 D HN 0.654 nan 8.370 nan 0.000 0.558 16 T N -0.042 114.550 114.554 0.062 0.000 3.051 16 T HA -0.056 4.298 4.350 0.006 0.000 0.269 16 T C 1.326 176.049 174.700 0.038 0.000 1.127 16 T CA 0.702 62.838 62.100 0.060 0.000 1.107 16 T CB 0.051 68.981 68.868 0.103 0.000 0.898 16 T HN 0.124 nan 8.240 nan 0.000 0.517 17 S N 0.830 116.548 115.700 0.030 0.000 2.548 17 S HA 0.594 5.068 4.470 0.006 0.000 0.215 17 S C 0.909 175.515 174.600 0.011 0.000 0.976 17 S CA -0.061 58.150 58.200 0.018 0.000 0.908 17 S CB 0.053 63.262 63.200 0.015 0.000 0.781 17 S HN 0.847 nan 8.310 nan 0.000 0.519 18 A N 1.202 124.028 122.820 0.010 0.000 2.325 18 A HA 0.655 4.979 4.320 0.006 0.000 0.333 18 A C 0.203 177.785 177.584 -0.003 0.000 1.155 18 A CA -0.544 51.495 52.037 0.004 0.000 0.814 18 A CB 0.391 19.393 19.000 0.004 0.000 1.206 18 A HN 0.308 nan 8.150 nan 0.000 0.482 19 E N -0.235 119.961 120.200 -0.007 0.000 2.586 19 E HA -0.186 4.168 4.350 0.006 0.000 0.259 19 E C -0.329 176.260 176.600 -0.019 0.000 1.107 19 E CA 0.659 57.050 56.400 -0.016 0.000 0.754 19 E CB -1.235 28.449 29.700 -0.027 0.000 1.335 19 E HN 0.699 nan 8.360 nan 0.000 0.411 20 R N 1.642 122.135 120.500 -0.011 0.000 2.489 20 R HA 0.231 4.575 4.340 0.006 0.000 0.287 20 R C 0.462 176.754 176.300 -0.014 0.000 1.053 20 R CA 0.445 56.538 56.100 -0.012 0.000 1.036 20 R CB 0.575 30.871 30.300 -0.006 0.000 0.966 20 R HN 0.136 nan 8.270 nan 0.000 0.432 21 K N 4.025 124.415 120.400 -0.017 0.000 2.557 21 K HA 0.342 4.666 4.320 0.006 0.000 0.261 21 K C -3.099 173.494 176.600 -0.012 0.000 0.932 21 K CA -1.914 54.364 56.287 -0.015 0.000 0.829 21 K CB 2.695 35.182 32.500 -0.022 0.000 1.358 21 K HN 0.235 nan 8.250 nan 0.000 0.430 22 P HA 0.193 nan 4.420 nan 0.000 0.271 22 P C -0.298 177.000 177.300 -0.002 0.000 1.216 22 P CA -0.163 62.933 63.100 -0.005 0.000 0.776 22 P CB 0.628 32.329 31.700 0.001 0.000 0.881 23 I N 1.587 122.158 120.570 0.001 0.000 2.315 23 I HA 0.095 4.268 4.170 0.006 0.000 0.291 23 I C 1.214 177.306 176.117 -0.042 0.000 1.006 23 I CA -0.486 60.819 61.300 0.008 0.000 1.265 23 I CB 1.036 39.089 38.000 0.088 0.000 1.387 23 I HN 0.322 nan 8.210 nan 0.000 0.475 24 S N 8.504 124.155 115.700 -0.082 0.000 2.549 24 S HA 0.153 4.627 4.470 0.006 0.000 0.286 24 S C -1.087 173.321 174.600 -0.320 0.000 1.314 24 S CA -1.076 57.017 58.200 -0.178 0.000 1.062 24 S CB 0.723 63.848 63.200 -0.125 0.000 0.865 24 S HN 0.460 nan 8.310 nan 0.000 0.498 25 P HA -0.043 nan 4.420 nan 0.000 0.226 25 P C 0.030 177.128 177.300 -0.337 0.000 1.153 25 P CA 1.035 63.892 63.100 -0.404 0.000 0.777 25 P CB -0.098 31.282 31.700 -0.534 0.000 0.794 26 Y N -0.098 120.091 120.300 -0.185 0.000 2.493 26 Y HA 0.211 4.765 4.550 0.007 0.000 0.275 26 Y C 2.115 177.842 175.900 -0.289 0.000 1.183 26 Y CA -0.638 57.318 58.100 -0.239 0.000 1.258 26 Y CB -1.227 36.937 38.460 -0.495 0.000 1.108 26 Y HN -0.033 nan 8.280 nan 0.000 0.521 27 I N -3.712 116.653 120.570 -0.343 0.000 3.111 27 I HA -0.078 4.096 4.170 0.006 0.000 0.272 27 I C 0.084 176.028 176.117 -0.287 0.000 1.268 27 I CA 0.900 61.967 61.300 -0.389 0.000 1.467 27 I CB -0.391 37.295 38.000 -0.524 0.000 1.087 27 I HN -0.045 nan 8.210 nan 0.000 0.467 28 Y N 2.729 123.075 120.300 0.077 0.000 2.897 28 Y HA 0.614 5.168 4.550 0.007 0.000 0.372 28 Y C 1.155 177.130 175.900 0.126 0.000 1.034 28 Y CA -0.812 57.341 58.100 0.087 0.000 1.627 28 Y CB -0.292 38.199 38.460 0.051 0.000 1.474 28 Y HN 0.093 nan 8.280 nan 0.000 0.517 29 G N 0.087 109.034 108.800 0.245 0.000 2.552 29 G HA2 0.604 4.568 3.960 0.006 0.000 0.318 29 G HA3 0.604 4.568 3.960 0.006 0.000 0.318 29 G C -0.624 174.415 174.900 0.233 0.000 1.240 29 G CA -0.597 44.630 45.100 0.212 0.000 1.002 29 G HN 0.247 nan 8.290 nan 0.000 0.493 30 S N -1.713 114.097 115.700 0.183 0.000 2.618 30 S HA 0.398 4.871 4.470 0.006 0.000 0.277 30 S C 0.228 174.904 174.600 0.126 0.000 1.138 30 S CA -0.927 57.375 58.200 0.170 0.000 0.844 30 S CB 2.014 65.306 63.200 0.155 0.000 1.127 30 S HN 0.461 nan 8.310 nan 0.000 0.474 31 N N 0.178 118.901 118.700 0.039 0.000 2.387 31 N HA 0.068 4.812 4.740 0.006 0.000 0.176 31 N C -0.016 175.447 175.510 -0.078 0.000 1.022 31 N CA 0.758 53.802 53.050 -0.011 0.000 0.883 31 N CB -0.029 38.351 38.487 -0.178 0.000 1.019 31 N HN 0.546 nan 8.380 nan 0.000 0.435 32 Q N 0.801 120.485 119.800 -0.194 0.000 2.169 32 Q HA 0.272 4.616 4.340 0.006 0.000 0.234 32 Q C -0.624 175.343 176.000 -0.056 0.000 0.980 32 Q CA -0.164 55.542 55.803 -0.162 0.000 0.941 32 Q CB 0.892 29.476 28.738 -0.258 0.000 1.199 32 Q HN 0.054 nan 8.270 nan 0.000 0.496 33 E N 0.869 121.038 120.200 -0.052 0.000 2.070 33 E HA 0.215 4.569 4.350 0.006 0.000 0.282 33 E C -0.661 175.926 176.600 -0.023 0.000 1.104 33 E CA -0.045 56.327 56.400 -0.046 0.000 0.876 33 E CB 0.276 29.946 29.700 -0.050 0.000 1.055 33 E HN 0.283 nan 8.360 nan 0.000 0.401 34 L N 2.171 123.389 121.223 -0.008 0.000 2.352 34 L HA 0.278 4.622 4.340 0.006 0.000 0.269 34 L C 0.364 177.226 176.870 -0.013 0.000 1.034 34 L CA -0.914 53.930 54.840 0.007 0.000 0.806 34 L CB 1.133 43.212 42.059 0.034 0.000 1.244 34 L HN 0.394 nan 8.230 nan 0.000 0.447 35 D N 2.571 122.959 120.400 -0.019 0.000 2.801 35 D HA 0.398 5.042 4.640 0.006 0.000 0.232 35 D C -0.196 176.078 176.300 -0.042 0.000 1.128 35 D CA 0.271 54.251 54.000 -0.034 0.000 1.003 35 D CB 0.499 41.274 40.800 -0.042 0.000 1.110 35 D HN 0.514 nan 8.370 nan 0.000 0.477 36 A N 0.061 122.863 122.820 -0.030 0.000 2.604 36 A HA 0.496 4.820 4.320 0.006 0.000 0.295 36 A C -0.224 177.351 177.584 -0.016 0.000 1.067 36 A CA -0.775 51.246 52.037 -0.027 0.000 0.683 36 A CB 1.284 20.272 19.000 -0.019 0.000 1.281 36 A HN 0.019 nan 8.150 nan 0.000 0.407 37 T N 2.018 116.561 114.554 -0.019 0.000 2.727 37 T HA 0.473 4.826 4.350 0.006 0.000 0.295 37 T C 0.394 175.109 174.700 0.023 0.000 0.915 37 T CA 0.243 62.335 62.100 -0.013 0.000 1.066 37 T CB -0.260 68.585 68.868 -0.038 0.000 0.891 37 T HN 1.476 nan 8.240 nan 0.000 0.516 38 V N 1.604 121.545 119.914 0.045 0.000 2.994 38 V HA 0.822 4.946 4.120 0.006 0.000 0.318 38 V C 0.783 176.950 176.094 0.122 0.000 1.085 38 V CA -0.668 61.693 62.300 0.102 0.000 0.998 38 V CB 1.787 33.671 31.823 0.101 0.000 1.063 38 V HN 0.803 nan 8.190 nan 0.000 0.447 39 T N -1.623 113.049 114.554 0.196 0.000 3.040 39 T HA 0.744 5.098 4.350 0.006 0.000 0.266 39 T C 0.249 175.108 174.700 0.265 0.000 1.005 39 T CA 0.428 62.666 62.100 0.231 0.000 0.906 39 T CB 0.101 69.147 68.868 0.295 0.000 1.082 39 T HN 1.811 nan 8.240 nan 0.000 0.531 40 A N 0.890 123.831 122.820 0.201 0.000 2.574 40 A HA 0.754 5.078 4.320 0.006 0.000 0.297 40 A C -1.576 176.100 177.584 0.152 0.000 1.062 40 A CA -0.919 51.225 52.037 0.179 0.000 0.686 40 A CB 1.519 20.578 19.000 0.098 0.000 1.285 40 A HN 0.054 nan 8.150 nan 0.000 0.403 41 K N 1.171 121.677 120.400 0.177 0.000 2.426 41 K HA 0.447 4.771 4.320 0.006 0.000 0.254 41 K C -0.862 175.955 176.600 0.362 0.000 0.936 41 K CA -0.440 55.985 56.287 0.230 0.000 0.801 41 K CB 2.231 34.786 32.500 0.092 0.000 1.139 41 K HN 0.813 nan 8.250 nan 0.000 0.424 42 R N 2.828 123.540 120.500 0.353 0.000 2.387 42 R HA 0.327 4.671 4.340 0.006 0.000 0.314 42 R C -1.101 175.326 176.300 0.211 0.000 0.958 42 R CA -0.544 55.694 56.100 0.228 0.000 0.846 42 R CB 0.580 30.960 30.300 0.133 0.000 1.147 42 R HN 0.458 nan 8.270 nan 0.000 0.447 43 F N 5.119 124.855 119.950 -0.358 0.000 2.335 43 F HA 0.584 5.114 4.527 0.006 0.000 0.365 43 F C -0.226 175.457 175.800 -0.196 0.000 1.122 43 F CA 0.150 57.750 58.000 -0.666 0.000 1.151 43 F CB 0.734 39.047 39.000 -1.144 0.000 1.282 43 F HN 0.671 nan 8.300 nan 0.000 0.513 44 G N 2.208 110.819 108.800 -0.315 0.000 2.619 44 G HA2 0.597 4.561 3.960 0.006 0.000 0.305 44 G HA3 0.597 4.561 3.960 0.006 0.000 0.305 44 G C -0.498 174.432 174.900 0.051 0.000 1.330 44 G CA -0.202 44.825 45.100 -0.123 0.000 0.789 44 G HN 1.342 nan 8.290 nan 0.000 0.487 45 G N -0.694 108.155 108.800 0.081 0.000 2.685 45 G HA2 -0.082 3.882 3.960 0.006 0.000 0.387 45 G HA3 -0.082 3.882 3.960 0.006 0.000 0.387 45 G C 0.599 175.536 174.900 0.061 0.000 1.324 45 G CA 0.479 45.578 45.100 -0.003 0.000 0.878 45 G HN 0.986 nan 8.290 nan 0.000 0.527 46 N N -0.053 118.674 118.700 0.044 0.000 2.149 46 N HA -0.093 4.651 4.740 0.006 0.000 0.188 46 N C 2.262 177.944 175.510 0.287 0.000 1.019 46 N CA 1.373 54.535 53.050 0.187 0.000 0.857 46 N CB -0.212 38.305 38.487 0.050 0.000 0.997 46 N HN 0.463 nan 8.380 nan 0.000 0.426 47 R N 0.454 121.063 120.500 0.183 0.000 2.237 47 R HA -0.002 4.341 4.340 0.006 0.000 0.219 47 R C 1.676 178.065 176.300 0.147 0.000 1.080 47 R CA 1.042 57.261 56.100 0.198 0.000 0.995 47 R CB -0.778 29.648 30.300 0.210 0.000 0.875 47 R HN 0.501 nan 8.270 nan 0.000 0.462 48 T N -3.398 111.171 114.554 0.025 0.000 3.088 48 T HA 0.003 4.357 4.350 0.006 0.000 0.259 48 T C 1.731 176.512 174.700 0.135 0.000 1.122 48 T CA 0.939 63.023 62.100 -0.028 0.000 1.095 48 T CB 0.002 68.667 68.868 -0.338 0.000 0.930 48 T HN -0.025 nan 8.240 nan 0.000 0.508 49 T N 1.658 116.256 114.554 0.074 0.000 2.746 49 T HA 0.066 4.420 4.350 0.006 0.000 0.267 49 T C 1.899 176.566 174.700 -0.055 0.000 1.039 49 T CA 1.472 63.547 62.100 -0.041 0.000 1.142 49 T CB -0.686 67.998 68.868 -0.307 0.000 0.866 49 T HN 0.621 nan 8.240 nan 0.000 0.444 50 G N -0.404 108.383 108.800 -0.022 0.000 3.337 50 G HA2 0.181 4.144 3.960 0.006 0.000 0.246 50 G HA3 0.181 4.144 3.960 0.006 0.000 0.246 50 G C 0.007 175.056 174.900 0.249 0.000 1.131 50 G CA -0.506 44.666 45.100 0.121 0.000 0.773 50 G HN 0.476 nan 8.290 nan 0.000 0.544 51 Y N 1.997 122.398 120.300 0.167 0.000 2.544 51 Y HA 0.298 4.852 4.550 0.007 0.000 0.330 51 Y C -0.148 175.850 175.900 0.163 0.000 1.136 51 Y CA -1.204 57.015 58.100 0.200 0.000 1.417 51 Y CB 0.609 39.240 38.460 0.287 0.000 1.229 51 Y HN 0.080 nan 8.280 nan 0.000 0.532 52 N N 7.912 126.249 118.700 -0.606 0.000 2.501 52 N HA 0.026 4.770 4.740 0.006 0.000 0.245 52 N C 0.669 175.572 175.510 -1.012 0.000 0.974 52 N CA -0.728 51.985 53.050 -0.562 0.000 0.941 52 N CB 0.206 38.528 38.487 -0.276 0.000 1.122 52 N HN 0.946 nan 8.380 nan 0.000 0.507 53 W N 4.337 124.979 121.300 -1.098 0.000 2.421 53 W HA -0.014 4.649 4.660 0.005 0.000 0.270 53 W C 0.348 176.478 176.519 -0.648 0.000 1.233 53 W CA 0.440 57.147 57.345 -1.063 0.000 1.226 53 W CB -0.321 28.158 29.460 -1.636 0.000 1.121 53 W HN 0.528 nan 8.180 nan 0.000 0.579 54 E N 1.324 120.783 120.200 -1.235 0.000 2.150 54 E HA -0.194 4.160 4.350 0.006 0.000 0.193 54 E C 1.348 177.541 176.600 -0.677 0.000 0.985 54 E CA 1.673 57.386 56.400 -1.144 0.000 0.814 54 E CB -0.165 28.988 29.700 -0.912 0.000 0.752 54 E HN 0.422 nan 8.360 nan 0.000 0.466 55 N N -1.441 116.899 118.700 -0.601 0.000 2.118 55 N HA 0.019 4.763 4.740 0.006 0.000 0.226 55 N C -0.059 174.983 175.510 -0.780 0.000 1.305 55 N CA -0.038 52.643 53.050 -0.614 0.000 0.890 55 N CB 0.235 38.396 38.487 -0.543 0.000 1.118 55 N HN -0.082 nan 8.380 nan 0.000 0.511 56 N N -0.762 117.585 118.700 -0.588 0.000 2.936 56 N HA -0.169 4.575 4.740 0.006 0.000 0.236 56 N C -1.134 174.248 175.510 -0.214 0.000 0.930 56 N CA 0.707 53.565 53.050 -0.321 0.000 0.966 56 N CB -1.515 36.847 38.487 -0.208 0.000 1.090 56 N HN 0.213 nan 8.380 nan 0.000 0.592 57 F N 1.692 121.569 119.950 -0.123 0.000 2.440 57 F HA 0.447 4.977 4.527 0.006 0.000 0.323 57 F C 1.545 177.375 175.800 0.049 0.000 1.192 57 F CA -0.225 57.748 58.000 -0.045 0.000 1.252 57 F CB 0.842 39.789 39.000 -0.087 0.000 1.214 57 F HN 0.089 nan 8.300 nan 0.000 0.578 58 S N 0.472 116.379 115.700 0.345 0.000 2.643 58 S HA 0.466 4.940 4.470 0.006 0.000 0.270 58 S C -1.538 173.227 174.600 0.275 0.000 1.166 58 S CA -1.160 57.237 58.200 0.328 0.000 0.815 58 S CB 2.145 65.594 63.200 0.415 0.000 1.139 58 S HN 0.648 nan 8.310 nan 0.000 0.472 59 N N -0.448 118.436 118.700 0.306 0.000 2.296 59 N HA 0.530 5.273 4.740 0.006 0.000 0.294 59 N C 0.625 176.334 175.510 0.333 0.000 1.033 59 N CA -0.113 53.130 53.050 0.321 0.000 0.839 59 N CB 2.214 40.973 38.487 0.454 0.000 1.395 59 N HN 0.817 nan 8.380 nan 0.000 0.479 60 A N 2.600 125.571 122.820 0.251 0.000 2.066 60 A HA 0.225 4.549 4.320 0.006 0.000 0.218 60 A C 1.279 178.915 177.584 0.087 0.000 1.157 60 A CA 1.452 53.571 52.037 0.136 0.000 0.670 60 A CB -0.990 18.069 19.000 0.098 0.000 0.804 60 A HN 1.049 nan 8.150 nan 0.000 0.453 61 G N -0.788 108.116 108.800 0.173 0.000 2.582 61 G HA2 -0.336 3.628 3.960 0.006 0.000 0.288 61 G HA3 -0.336 3.628 3.960 0.006 0.000 0.288 61 G C 1.037 175.710 174.900 -0.378 0.000 1.247 61 G CA 0.528 45.642 45.100 0.022 0.000 0.972 61 G HN 0.733 nan 8.290 nan 0.000 0.557 62 S N 0.786 116.255 115.700 -0.384 0.000 2.469 62 S HA -0.039 4.435 4.470 0.006 0.000 0.238 62 S C 1.725 176.136 174.600 -0.315 0.000 0.998 62 S CA 1.610 59.556 58.200 -0.423 0.000 0.957 62 S CB -0.250 62.727 63.200 -0.372 0.000 0.764 62 S HN 0.554 nan 8.310 nan 0.000 0.514 63 D N -0.543 119.724 120.400 -0.221 0.000 2.219 63 D HA -0.034 4.610 4.640 0.006 0.000 0.205 63 D C 0.333 176.636 176.300 0.006 0.000 0.970 63 D CA 0.742 54.675 54.000 -0.113 0.000 0.851 63 D CB 0.184 40.929 40.800 -0.092 0.000 0.943 63 D HN 0.476 nan 8.370 nan 0.000 0.488 64 W N 0.864 121.994 121.300 -0.283 0.000 2.055 64 W HA 0.164 4.827 4.660 0.006 0.000 0.291 64 W C -0.599 175.750 176.519 -0.282 0.000 1.037 64 W CA -0.364 56.800 57.345 -0.302 0.000 1.061 64 W CB -0.087 29.168 29.460 -0.341 0.000 0.994 64 W HN -0.177 nan 8.180 nan 0.000 0.273 65 L N 6.092 127.016 121.223 -0.498 0.000 4.001 65 L HA -0.368 3.976 4.340 0.006 0.000 0.413 65 L C 0.922 177.815 176.870 0.039 0.000 1.185 65 L CA 1.405 56.065 54.840 -0.300 0.000 0.963 65 L CB -2.191 39.690 42.059 -0.297 0.000 1.976 65 L HN 0.642 nan 8.230 nan 0.000 0.939 66 H N -4.140 115.017 119.070 0.144 0.000 2.791 66 H HA -0.183 4.377 4.556 0.007 0.000 0.302 66 H C 0.204 175.690 175.328 0.264 0.000 1.198 66 H CA 0.994 57.158 56.048 0.194 0.000 1.145 66 H CB -1.734 28.113 29.762 0.141 0.000 1.385 66 H HN 0.376 nan 8.280 nan 0.000 0.409 67 Y N 0.776 121.154 120.300 0.131 0.000 2.377 67 Y HA 0.197 4.751 4.550 0.006 0.000 0.330 67 Y C 1.019 176.963 175.900 0.073 0.000 1.108 67 Y CA -0.015 58.152 58.100 0.112 0.000 1.308 67 Y CB 1.127 39.697 38.460 0.182 0.000 1.216 67 Y HN 0.048 nan 8.280 nan 0.000 0.518 68 S N 4.130 119.849 115.700 0.031 0.000 2.457 68 S HA 0.504 4.978 4.470 0.006 0.000 0.289 68 S C -0.734 173.838 174.600 -0.046 0.000 1.163 68 S CA -0.637 57.539 58.200 -0.040 0.000 1.078 68 S CB 0.472 63.513 63.200 -0.264 0.000 0.987 68 S HN 0.730 nan 8.310 nan 0.000 0.482 69 D N -0.000 120.440 120.400 0.068 0.000 2.851 69 D HA 0.157 4.801 4.640 0.006 0.000 0.339 69 D C 0.093 176.526 176.300 0.223 0.000 1.347 69 D CA -0.597 53.463 54.000 0.100 0.000 0.888 69 D CB -0.204 40.710 40.800 0.190 0.000 1.431 69 D HN 0.318 nan 8.370 nan 0.000 0.509 70 T N -2.991 111.665 114.554 0.170 0.000 3.278 70 T HA 0.058 4.412 4.350 0.006 0.000 0.251 70 T C 1.166 175.845 174.700 -0.035 0.000 1.039 70 T CA -0.174 61.931 62.100 0.007 0.000 0.935 70 T CB -0.910 67.808 68.868 -0.250 0.000 1.034 70 T HN 0.414 nan 8.240 nan 0.000 0.575 71 Y N 2.082 122.390 120.300 0.013 0.000 2.114 71 Y HA -0.119 4.435 4.550 0.006 0.000 0.282 71 Y C 1.736 177.645 175.900 0.015 0.000 1.165 71 Y CA 1.368 59.477 58.100 0.016 0.000 1.148 71 Y CB -0.396 38.093 38.460 0.048 0.000 0.972 71 Y HN 0.272 nan 8.280 nan 0.000 0.504 72 L N -0.707 120.547 121.223 0.051 0.000 2.156 72 L HA -0.200 4.144 4.340 0.006 0.000 0.208 72 L C 2.393 179.188 176.870 -0.124 0.000 1.095 72 L CA 0.805 55.636 54.840 -0.016 0.000 0.770 72 L CB -0.501 41.681 42.059 0.204 0.000 0.914 72 L HN 0.304 nan 8.230 nan 0.000 0.439 73 L N -0.415 120.666 121.223 -0.236 0.000 2.017 73 L HA -0.226 4.118 4.340 0.006 0.000 0.208 73 L C 2.520 179.270 176.870 -0.200 0.000 1.073 73 L CA 1.494 56.100 54.840 -0.390 0.000 0.745 73 L CB -0.430 40.950 42.059 -1.131 0.000 0.894 73 L HN 0.260 nan 8.230 nan 0.000 0.432 74 E N -0.218 119.854 120.200 -0.213 0.000 2.028 74 E HA -0.254 4.100 4.350 0.006 0.000 0.191 74 E C 1.758 178.288 176.600 -0.117 0.000 0.988 74 E CA 1.493 57.873 56.400 -0.032 0.000 0.799 74 E CB -0.111 29.578 29.700 -0.018 0.000 0.755 74 E HN 0.416 nan 8.360 nan 0.000 0.447 75 D N -0.224 119.971 120.400 -0.343 0.000 2.178 75 D HA -0.089 4.555 4.640 0.006 0.000 0.201 75 D C 1.860 178.086 176.300 -0.123 0.000 0.980 75 D CA 1.294 55.093 54.000 -0.335 0.000 0.842 75 D CB -0.128 40.246 40.800 -0.709 0.000 0.948 75 D HN 0.183 nan 8.370 nan 0.000 0.472 76 G N -1.369 107.392 108.800 -0.065 0.000 2.813 76 G HA2 0.192 4.155 3.960 0.006 0.000 0.209 76 G HA3 0.192 4.155 3.960 0.006 0.000 0.209 76 G C 1.139 176.070 174.900 0.051 0.000 1.150 76 G CA 0.311 45.438 45.100 0.044 0.000 0.785 76 G HN 0.554 nan 8.290 nan 0.000 0.535 77 G N -0.713 108.118 108.800 0.051 0.000 2.198 77 G HA2 -0.222 3.742 3.960 0.006 0.000 0.257 77 G HA3 -0.222 3.742 3.960 0.006 0.000 0.257 77 G C 0.189 175.168 174.900 0.132 0.000 1.042 77 G CA 0.048 45.198 45.100 0.083 0.000 0.791 77 G HN 0.711 nan 8.290 nan 0.000 0.502 78 V N 1.304 121.330 119.914 0.187 0.000 2.521 78 V HA 0.307 4.431 4.120 0.006 0.000 0.286 78 V C -1.081 175.235 176.094 0.370 0.000 1.034 78 V CA -1.113 61.339 62.300 0.253 0.000 1.045 78 V CB 1.009 32.967 31.823 0.224 0.000 0.974 78 V HN 0.215 nan 8.190 nan 0.000 0.480 79 P HA 0.153 nan 4.420 nan 0.000 0.269 79 P C 0.578 177.869 177.300 -0.015 0.000 1.209 79 P CA -0.213 62.945 63.100 0.096 0.000 0.776 79 P CB 0.647 32.377 31.700 0.050 0.000 0.876 80 K N 1.723 121.895 120.400 -0.381 0.000 2.152 80 K HA -0.104 4.220 4.320 0.006 0.000 0.206 80 K C 2.121 178.469 176.600 -0.420 0.000 1.048 80 K CA 1.690 57.406 56.287 -0.950 0.000 0.933 80 K CB -0.706 31.270 32.500 -0.873 0.000 0.721 80 K HN 0.639 nan 8.250 nan 0.000 0.447 81 G N 0.834 109.529 108.800 -0.176 0.000 2.559 81 G HA2 -0.213 3.751 3.960 0.006 0.000 0.216 81 G HA3 -0.213 3.751 3.960 0.006 0.000 0.216 81 G C 0.854 175.770 174.900 0.027 0.000 1.126 81 G CA 0.494 45.556 45.100 -0.064 0.000 0.778 81 G HN 0.357 nan 8.290 nan 0.000 0.543 82 E N -0.976 119.286 120.200 0.104 0.000 2.501 82 E HA 0.077 4.431 4.350 0.006 0.000 0.201 82 E C 1.275 178.043 176.600 0.281 0.000 1.016 82 E CA -0.657 55.846 56.400 0.173 0.000 0.920 82 E CB 0.136 29.941 29.700 0.175 0.000 1.023 82 E HN 0.428 nan 8.360 nan 0.000 0.474 83 W N 1.327 122.618 121.300 -0.015 0.000 2.374 83 W HA -0.121 4.543 4.660 0.007 0.000 0.288 83 W C 2.272 178.727 176.519 -0.106 0.000 1.218 83 W CA 1.422 58.740 57.345 -0.044 0.000 1.245 83 W CB -0.536 28.909 29.460 -0.026 0.000 1.126 83 W HN 0.072 nan 8.180 nan 0.000 0.545 84 S N -2.087 113.689 115.700 0.127 0.000 2.577 84 S HA 0.120 4.594 4.470 0.006 0.000 0.219 84 S C 0.566 175.141 174.600 -0.042 0.000 0.962 84 S CA -0.154 58.039 58.200 -0.012 0.000 0.921 84 S CB -0.492 62.712 63.200 0.006 0.000 0.789 84 S HN -0.124 nan 8.310 nan 0.000 0.497 85 T N 5.188 119.747 114.554 0.009 0.000 2.794 85 T HA 0.364 4.718 4.350 0.006 0.000 0.296 85 T C -2.720 171.942 174.700 -0.063 0.000 0.949 85 T CA -1.118 60.987 62.100 0.010 0.000 1.101 85 T CB 0.871 69.790 68.868 0.086 0.000 0.905 85 T HN 0.137 nan 8.240 nan 0.000 0.516 86 P HA 0.148 nan 4.420 nan 0.000 0.264 86 P C 0.474 177.656 177.300 -0.197 0.000 1.183 86 P CA 0.490 63.382 63.100 -0.346 0.000 0.763 86 P CB 0.195 31.542 31.700 -0.588 0.000 0.807 87 A N 2.377 125.177 122.820 -0.033 0.000 2.861 87 A HA -0.263 4.061 4.320 0.006 0.000 0.261 87 A C 1.917 179.630 177.584 0.214 0.000 1.351 87 A CA 1.605 53.764 52.037 0.204 0.000 0.904 87 A CB -2.717 16.483 19.000 0.333 0.000 1.076 87 A HN 0.616 nan 8.150 nan 0.000 0.729 88 S N -1.312 114.470 115.700 0.138 0.000 2.419 88 S HA -0.096 4.378 4.470 0.006 0.000 0.233 88 S C 1.667 176.342 174.600 0.126 0.000 1.016 88 S CA 1.425 59.716 58.200 0.152 0.000 0.974 88 S CB -0.658 62.621 63.200 0.133 0.000 0.786 88 S HN 1.055 nan 8.310 nan 0.000 0.492 89 V N 1.554 121.523 119.914 0.092 0.000 2.287 89 V HA -0.147 3.977 4.120 0.006 0.000 0.248 89 V C 2.656 178.681 176.094 -0.115 0.000 1.053 89 V CA 1.878 64.170 62.300 -0.014 0.000 1.027 89 V CB -0.689 31.092 31.823 -0.071 0.000 0.646 89 V HN 0.498 nan 8.190 nan 0.000 0.447 90 V N 0.502 120.323 119.914 -0.156 0.000 2.488 90 V HA -0.180 3.944 4.120 0.006 0.000 0.246 90 V C 2.740 178.913 176.094 0.132 0.000 1.046 90 V CA 2.236 64.405 62.300 -0.219 0.000 1.053 90 V CB -0.797 30.956 31.823 -0.116 0.000 0.679 90 V HN 0.835 nan 8.190 nan 0.000 0.458 91 T N -3.099 111.615 114.554 0.267 0.000 2.904 91 T HA -0.169 4.185 4.350 0.006 0.000 0.267 91 T C 1.797 176.676 174.700 0.297 0.000 1.059 91 T CA 1.801 64.144 62.100 0.405 0.000 1.137 91 T CB -0.565 68.560 68.868 0.427 0.000 0.879 91 T HN 0.409 nan 8.240 nan 0.000 0.467 92 T N 1.290 115.968 114.554 0.206 0.000 2.746 92 T HA 0.048 4.402 4.350 0.006 0.000 0.267 92 T C 1.291 176.074 174.700 0.138 0.000 1.039 92 T CA 1.203 63.395 62.100 0.153 0.000 1.142 92 T CB -0.607 68.338 68.868 0.129 0.000 0.866 92 T HN 0.436 nan 8.240 nan 0.000 0.444 93 F N 1.195 121.146 119.950 0.002 0.000 2.102 93 F HA -0.157 4.374 4.527 0.007 0.000 0.298 93 F C 2.471 178.284 175.800 0.021 0.000 1.105 93 F CA 1.809 59.803 58.000 -0.010 0.000 1.239 93 F CB -0.253 38.688 39.000 -0.098 0.000 0.991 93 F HN 0.199 nan 8.300 nan 0.000 0.474 94 H N 0.070 119.214 119.070 0.123 0.000 2.363 94 H HA -0.093 4.467 4.556 0.007 0.000 0.301 94 H C 1.885 177.139 175.328 -0.124 0.000 1.074 94 H CA 2.057 58.060 56.048 -0.074 0.000 1.354 94 H CB -0.595 29.009 29.762 -0.263 0.000 1.397 94 H HN 0.196 nan 8.280 nan 0.000 0.516 95 D N 0.372 120.744 120.400 -0.047 0.000 2.123 95 D HA -0.132 4.512 4.640 0.006 0.000 0.196 95 D C 2.025 178.246 176.300 -0.132 0.000 0.992 95 D CA 1.125 55.080 54.000 -0.074 0.000 0.833 95 D CB -0.075 40.765 40.800 0.067 0.000 0.954 95 D HN 0.401 nan 8.370 nan 0.000 0.455 96 K N 0.513 120.838 120.400 -0.125 0.000 2.026 96 K HA -0.060 4.264 4.320 0.006 0.000 0.208 96 K C 2.161 178.640 176.600 -0.203 0.000 1.048 96 K CA 1.156 57.351 56.287 -0.154 0.000 0.929 96 K CB -0.112 32.280 32.500 -0.181 0.000 0.713 96 K HN 0.028 nan 8.250 nan 0.000 0.439 97 A N 1.522 124.181 122.820 -0.270 0.000 1.883 97 A HA -0.168 4.156 4.320 0.006 0.000 0.217 97 A C 2.143 179.605 177.584 -0.203 0.000 1.186 97 A CA 1.385 53.285 52.037 -0.228 0.000 0.624 97 A CB -0.760 18.131 19.000 -0.183 0.000 0.822 97 A HN 0.174 nan 8.150 nan 0.000 0.444 98 L N 0.423 121.461 121.223 -0.309 0.000 2.042 98 L HA -0.203 4.140 4.340 0.006 0.000 0.210 98 L C 2.988 179.770 176.870 -0.147 0.000 1.076 98 L CA 1.683 56.366 54.840 -0.261 0.000 0.749 98 L CB -0.547 41.299 42.059 -0.355 0.000 0.893 98 L HN 0.638 nan 8.230 nan 0.000 0.432 99 S N -0.871 114.750 115.700 -0.132 0.000 2.447 99 S HA -0.109 4.365 4.470 0.006 0.000 0.233 99 S C 1.625 176.181 174.600 -0.074 0.000 1.006 99 S CA 0.718 58.867 58.200 -0.085 0.000 0.957 99 S CB -0.107 63.050 63.200 -0.072 0.000 0.773 99 S HN 0.254 nan 8.310 nan 0.000 0.507 100 K N 1.448 121.797 120.400 -0.085 0.000 2.437 100 K HA 0.267 4.591 4.320 0.006 0.000 0.205 100 K C -0.212 176.357 176.600 -0.050 0.000 1.026 100 K CA 0.049 56.296 56.287 -0.066 0.000 1.153 100 K CB -0.791 31.664 32.500 -0.074 0.000 0.863 100 K HN 0.599 nan 8.250 nan 0.000 0.502 101 N N -0.256 118.413 118.700 -0.052 0.000 2.754 101 N HA -0.157 4.587 4.740 0.006 0.000 0.248 101 N C -0.862 174.645 175.510 -0.005 0.000 1.093 101 N CA 0.396 53.428 53.050 -0.030 0.000 0.699 101 N CB -1.481 36.992 38.487 -0.023 0.000 1.016 101 N HN -0.087 nan 8.380 nan 0.000 0.552 102 V N 1.272 121.177 119.914 -0.014 0.000 2.432 102 V HA 0.219 4.343 4.120 0.006 0.000 0.271 102 V C -0.769 175.359 176.094 0.057 0.000 1.046 102 V CA -0.870 61.450 62.300 0.034 0.000 0.945 102 V CB 1.361 33.190 31.823 0.011 0.000 0.992 102 V HN 0.130 nan 8.190 nan 0.000 0.471 103 P HA 0.028 nan 4.420 nan 0.000 0.251 103 P C -0.314 177.033 177.300 0.079 0.000 1.223 103 P CA 0.490 63.676 63.100 0.144 0.000 0.796 103 P CB 0.301 32.167 31.700 0.277 0.000 1.068 104 Y N -0.036 120.235 120.300 -0.048 0.000 2.346 104 Y HA 0.399 4.952 4.550 0.006 0.000 0.332 104 Y C -0.664 175.173 175.900 -0.105 0.000 0.985 104 Y CA -0.435 57.527 58.100 -0.229 0.000 1.112 104 Y CB 1.770 39.888 38.460 -0.571 0.000 1.170 104 Y HN -0.352 nan 8.280 nan 0.000 0.447 105 T N 6.942 121.439 114.554 -0.096 0.000 2.792 105 T HA 0.405 4.758 4.350 0.006 0.000 0.280 105 T C -1.573 173.063 174.700 -0.107 0.000 0.990 105 T CA -0.503 61.609 62.100 0.021 0.000 0.960 105 T CB 1.072 69.936 68.868 -0.006 0.000 0.939 105 T HN 0.460 nan 8.240 nan 0.000 0.439 106 L N 5.541 126.769 121.223 0.008 0.000 2.298 106 L HA 0.597 4.940 4.340 0.006 0.000 0.284 106 L C -1.286 175.487 176.870 -0.161 0.000 1.013 106 L CA -0.627 54.105 54.840 -0.180 0.000 0.824 106 L CB 0.501 42.392 42.059 -0.280 0.000 1.221 106 L HN 0.475 nan 8.230 nan 0.000 0.418 107 I N 4.149 124.568 120.570 -0.252 0.000 2.354 107 I HA 0.304 4.478 4.170 0.006 0.000 0.292 107 I C 0.376 176.565 176.117 0.121 0.000 0.989 107 I CA -0.266 61.008 61.300 -0.043 0.000 1.188 107 I CB 1.555 39.480 38.000 -0.125 0.000 1.342 107 I HN 0.554 nan 8.210 nan 0.000 0.457 108 T N 7.347 122.047 114.554 0.243 0.000 2.851 108 T HA 0.469 4.823 4.350 0.006 0.000 0.298 108 T C 0.451 175.353 174.700 0.337 0.000 0.977 108 T CA -0.180 62.054 62.100 0.223 0.000 1.126 108 T CB 0.532 69.470 68.868 0.117 0.000 0.916 108 T HN 0.256 nan 8.240 nan 0.000 0.529 109 L N 2.726 124.115 121.223 0.277 0.000 2.358 109 L HA 0.510 4.854 4.340 0.006 0.000 0.268 109 L C 0.076 177.121 176.870 0.292 0.000 1.032 109 L CA -1.223 53.792 54.840 0.292 0.000 0.805 109 L CB 1.077 43.212 42.059 0.126 0.000 1.253 109 L HN 0.429 nan 8.230 nan 0.000 0.452 110 Q N 0.498 120.494 119.800 0.328 0.000 2.314 110 Q HA 0.499 4.843 4.340 0.006 0.000 0.259 110 Q C -0.012 176.171 176.000 0.304 0.000 0.951 110 Q CA -0.074 55.894 55.803 0.274 0.000 0.909 110 Q CB 1.892 30.784 28.738 0.257 0.000 1.236 110 Q HN 0.679 nan 8.270 nan 0.000 0.444 111 A N 1.632 124.599 122.820 0.246 0.000 2.427 111 A HA 0.429 4.753 4.320 0.006 0.000 0.225 111 A C 1.520 179.078 177.584 -0.045 0.000 1.257 111 A CA 0.582 52.826 52.037 0.345 0.000 0.985 111 A CB 0.141 19.410 19.000 0.450 0.000 1.136 111 A HN 0.668 nan 8.150 nan 0.000 0.538 112 A N -0.754 121.726 122.820 -0.567 0.000 2.019 112 A HA 0.339 4.663 4.320 0.006 0.000 0.219 112 A C 1.869 179.148 177.584 -0.507 0.000 1.164 112 A CA 2.112 53.342 52.037 -1.345 0.000 0.644 112 A CB -0.455 17.564 19.000 -1.634 0.000 0.805 112 A HN 1.684 nan 8.150 nan 0.000 0.449 113 G N -4.104 104.494 108.800 -0.337 0.000 2.813 113 G HA2 0.004 3.968 3.960 0.006 0.000 0.194 113 G HA3 0.004 3.968 3.960 0.006 0.000 0.194 113 G C -0.058 174.425 174.900 -0.695 0.000 1.010 113 G CA 0.013 44.872 45.100 -0.401 0.000 0.771 113 G HN 0.441 nan 8.290 nan 0.000 0.485 114 Y N -0.480 119.669 120.300 -0.253 0.000 2.597 114 Y HA 0.645 5.198 4.550 0.005 0.000 0.340 114 Y C 0.007 175.860 175.900 -0.079 0.000 1.097 114 Y CA -0.653 57.337 58.100 -0.182 0.000 1.037 114 Y CB 2.417 40.663 38.460 -0.357 0.000 1.305 114 Y HN 0.597 nan 8.280 nan 0.000 0.463 115 V N -2.025 118.060 119.914 0.285 0.000 3.078 115 V HA 0.662 4.786 4.120 0.006 0.000 0.311 115 V C -0.351 176.030 176.094 0.478 0.000 1.138 115 V CA -1.221 61.267 62.300 0.313 0.000 1.007 115 V CB 1.687 33.587 31.823 0.129 0.000 1.045 115 V HN 0.722 nan 8.190 nan 0.000 0.432 116 S N 1.567 117.486 115.700 0.364 0.000 2.546 116 S HA 0.381 4.855 4.470 0.006 0.000 0.290 116 S C 1.297 175.910 174.600 0.022 0.000 1.290 116 S CA 0.279 58.526 58.200 0.078 0.000 1.069 116 S CB 1.158 64.394 63.200 0.060 0.000 0.846 116 S HN 1.459 nan 8.310 nan 0.000 0.495 117 A N 2.795 125.540 122.820 -0.125 0.000 2.072 117 A HA 0.172 4.496 4.320 0.006 0.000 0.216 117 A C 0.574 178.113 177.584 -0.074 0.000 1.156 117 A CA 0.916 52.903 52.037 -0.083 0.000 0.701 117 A CB -0.253 18.663 19.000 -0.140 0.000 0.816 117 A HN 0.898 nan 8.150 nan 0.000 0.458 118 D N -4.860 115.369 120.400 -0.285 0.000 2.677 118 D HA 0.458 5.101 4.640 0.006 0.000 0.298 118 D C 0.062 175.604 176.300 -1.264 0.000 1.250 118 D CA 0.086 53.672 54.000 -0.691 0.000 0.888 118 D CB 0.578 41.099 40.800 -0.466 0.000 1.397 118 D HN -0.032 nan 8.370 nan 0.000 0.461 119 G N -0.749 107.046 108.800 -1.674 0.000 4.222 119 G HA2 0.134 4.097 3.960 0.006 0.000 0.301 119 G HA3 0.134 4.097 3.960 0.006 0.000 0.301 119 G C -0.176 174.431 174.900 -0.488 0.000 1.171 119 G CA -0.527 43.943 45.100 -1.050 0.000 0.937 119 G HN 0.325 nan 8.290 nan 0.000 0.557 120 N N 1.024 119.460 118.700 -0.439 0.000 2.336 120 N HA 0.250 4.993 4.740 0.006 0.000 0.189 120 N C 1.362 176.689 175.510 -0.305 0.000 1.113 120 N CA 0.894 53.758 53.050 -0.310 0.000 0.858 120 N CB 1.153 39.469 38.487 -0.286 0.000 0.970 120 N HN 0.589 nan 8.380 nan 0.000 0.471 121 G N 0.984 109.565 108.800 -0.365 0.000 2.378 121 G HA2 -0.157 3.807 3.960 0.006 0.000 0.198 121 G HA3 -0.157 3.807 3.960 0.006 0.000 0.198 121 G C -2.958 171.540 174.900 -0.671 0.000 1.223 121 G CA -0.954 43.758 45.100 -0.647 0.000 1.088 121 G HN 0.016 nan 8.290 nan 0.000 0.530 122 P HA 0.402 nan 4.420 nan 0.000 0.268 122 P C -0.085 177.099 177.300 -0.193 0.000 1.204 122 P CA 0.118 63.001 63.100 -0.362 0.000 0.768 122 P CB 1.186 32.767 31.700 -0.198 0.000 0.842 123 V N 3.132 123.008 119.914 -0.063 0.000 2.364 123 V HA 0.151 4.275 4.120 0.006 0.000 0.272 123 V C 1.214 177.304 176.094 -0.006 0.000 1.036 123 V CA -0.184 62.071 62.300 -0.075 0.000 0.880 123 V CB 0.833 32.623 31.823 -0.056 0.000 0.991 123 V HN 0.693 nan 8.190 nan 0.000 0.460 124 S N 3.328 119.002 115.700 -0.044 0.000 2.600 124 S HA 0.078 4.551 4.470 0.006 0.000 0.265 124 S C 1.140 175.713 174.600 -0.046 0.000 1.325 124 S CA 0.131 58.308 58.200 -0.039 0.000 1.002 124 S CB 1.119 64.290 63.200 -0.048 0.000 0.921 124 S HN 0.837 nan 8.310 nan 0.000 0.554 125 Q N 0.404 120.163 119.800 -0.068 0.000 2.226 125 Q HA -0.136 4.208 4.340 0.006 0.000 0.204 125 Q C 1.245 177.212 176.000 -0.055 0.000 0.975 125 Q CA 1.774 57.528 55.803 -0.082 0.000 0.866 125 Q CB -0.091 28.595 28.738 -0.087 0.000 0.915 125 Q HN 0.806 nan 8.270 nan 0.000 0.440 126 E N 0.354 120.527 120.200 -0.045 0.000 2.418 126 E HA -0.106 4.248 4.350 0.006 0.000 0.197 126 E C 0.451 177.032 176.600 -0.032 0.000 1.026 126 E CA 0.722 57.098 56.400 -0.041 0.000 0.862 126 E CB 0.251 29.927 29.700 -0.041 0.000 0.799 126 E HN 0.391 nan 8.360 nan 0.000 0.518 127 E N 0.231 120.421 120.200 -0.016 0.000 2.451 127 E HA 0.083 4.436 4.350 0.006 0.000 0.194 127 E C -0.370 176.316 176.600 0.142 0.000 1.027 127 E CA -0.102 56.310 56.400 0.020 0.000 0.914 127 E CB 0.450 30.132 29.700 -0.030 0.000 1.054 127 E HN 0.023 nan 8.360 nan 0.000 0.461 128 T N 2.017 116.602 114.554 0.051 0.000 2.946 128 T HA 0.077 4.431 4.350 0.006 0.000 0.312 128 T C 0.403 175.020 174.700 -0.138 0.000 1.066 128 T CA -0.051 62.034 62.100 -0.026 0.000 1.138 128 T CB 0.695 69.496 68.868 -0.112 0.000 1.014 128 T HN 0.197 nan 8.240 nan 0.000 0.544 129 A N 5.705 128.219 122.820 -0.511 0.000 2.483 129 A HA 0.418 4.742 4.320 0.006 0.000 0.238 129 A C -1.696 175.484 177.584 -0.672 0.000 1.070 129 A CA -1.129 50.390 52.037 -0.863 0.000 0.770 129 A CB -0.306 17.510 19.000 -1.974 0.000 1.008 129 A HN 0.617 nan 8.150 nan 0.000 0.497 130 P HA 0.372 nan 4.420 nan 0.000 0.279 130 P C -0.415 176.824 177.300 -0.101 0.000 1.239 130 P CA 0.028 62.919 63.100 -0.349 0.000 0.789 130 P CB 1.318 32.975 31.700 -0.071 0.000 0.933 131 S N -0.162 115.554 115.700 0.027 0.000 2.661 131 S HA 0.255 4.729 4.470 0.006 0.000 0.268 131 S C 1.009 175.611 174.600 0.002 0.000 1.162 131 S CA 0.051 58.267 58.200 0.027 0.000 0.817 131 S CB 0.396 63.623 63.200 0.044 0.000 1.141 131 S HN 0.369 nan 8.310 nan 0.000 0.477 132 S N 0.426 116.090 115.700 -0.059 0.000 2.469 132 S HA -0.063 4.411 4.470 0.006 0.000 0.238 132 S C 1.338 175.834 174.600 -0.173 0.000 0.998 132 S CA 0.380 58.522 58.200 -0.097 0.000 0.957 132 S CB -0.546 62.592 63.200 -0.102 0.000 0.764 132 S HN 0.624 nan 8.310 nan 0.000 0.514 133 R N -0.205 120.127 120.500 -0.280 0.000 2.299 133 R HA 0.255 4.599 4.340 0.006 0.000 0.197 133 R C -0.623 175.221 176.300 -0.759 0.000 0.971 133 R CA 0.100 55.844 56.100 -0.593 0.000 1.030 133 R CB -0.449 29.355 30.300 -0.827 0.000 0.932 133 R HN 0.576 nan 8.270 nan 0.000 0.477 134 W N 0.109 121.355 121.300 -0.089 0.000 2.950 134 W HA 0.402 5.066 4.660 0.006 0.000 0.340 134 W C -0.040 176.474 176.519 -0.009 0.000 1.139 134 W CA -0.942 56.380 57.345 -0.039 0.000 1.188 134 W CB 1.128 30.538 29.460 -0.083 0.000 1.426 134 W HN -0.481 nan 8.180 nan 0.000 0.531 135 K N 1.708 122.286 120.400 0.297 0.000 2.221 135 K HA 0.251 4.575 4.320 0.006 0.000 0.258 135 K C -0.614 176.069 176.600 0.139 0.000 0.944 135 K CA -1.028 55.325 56.287 0.110 0.000 0.823 135 K CB 1.995 34.484 32.500 -0.019 0.000 1.113 135 K HN 0.578 nan 8.250 nan 0.000 0.431 136 E N 2.143 122.324 120.200 -0.031 0.000 2.316 136 E HA 0.109 4.463 4.350 0.006 0.000 0.275 136 E C -0.719 175.744 176.600 -0.228 0.000 1.029 136 E CA -0.422 55.801 56.400 -0.295 0.000 0.871 136 E CB 0.859 30.462 29.700 -0.161 0.000 1.022 136 E HN 0.129 nan 8.360 nan 0.000 0.418 137 V N 5.504 125.209 119.914 -0.348 0.000 2.498 137 V HA 0.186 4.310 4.120 0.006 0.000 0.279 137 V C 0.148 176.050 176.094 -0.321 0.000 1.048 137 V CA -0.060 62.099 62.300 -0.235 0.000 0.967 137 V CB 1.129 32.860 31.823 -0.154 0.000 0.988 137 V HN 0.637 nan 8.190 nan 0.000 0.473 138 K N 3.414 123.678 120.400 -0.225 0.000 2.259 138 K HA 0.474 4.798 4.320 0.006 0.000 0.252 138 K C -0.067 176.564 176.600 0.051 0.000 0.936 138 K CA -0.650 55.522 56.287 -0.191 0.000 0.810 138 K CB 1.684 34.179 32.500 -0.008 0.000 1.143 138 K HN 0.384 nan 8.250 nan 0.000 0.427 139 F N 1.062 121.092 119.950 0.133 0.000 2.234 139 F HA 0.039 4.571 4.527 0.008 0.000 0.296 139 F C 0.587 176.494 175.800 0.179 0.000 1.089 139 F CA 0.646 58.727 58.000 0.135 0.000 1.343 139 F CB 0.147 39.200 39.000 0.089 0.000 1.040 139 F HN 0.414 nan 8.300 nan 0.000 0.498 140 E N 0.435 120.840 120.200 0.341 0.000 2.165 140 E HA 0.133 4.487 4.350 0.006 0.000 0.266 140 E C 0.643 177.354 176.600 0.185 0.000 0.889 140 E CA -0.345 56.203 56.400 0.247 0.000 0.756 140 E CB 2.193 31.985 29.700 0.154 0.000 1.131 140 E HN 0.023 nan 8.360 nan 0.000 0.411 141 K N 2.426 122.873 120.400 0.079 0.000 2.057 141 K HA -0.110 4.214 4.320 0.006 0.000 0.207 141 K C 1.067 177.491 176.600 -0.294 0.000 1.049 141 K CA 1.343 57.363 56.287 -0.445 0.000 0.931 141 K CB -0.217 32.000 32.500 -0.473 0.000 0.714 141 K HN 0.843 nan 8.250 nan 0.000 0.440 142 G N 0.063 108.759 108.800 -0.173 0.000 2.225 142 G HA2 -0.259 3.705 3.960 0.006 0.000 0.267 142 G HA3 -0.259 3.705 3.960 0.006 0.000 0.267 142 G C -0.093 174.697 174.900 -0.183 0.000 1.024 142 G CA 0.576 45.584 45.100 -0.153 0.000 0.784 142 G HN 0.714 nan 8.290 nan 0.000 0.507 143 A N -1.247 121.427 122.820 -0.244 0.000 2.602 143 A HA 0.893 5.216 4.320 0.006 0.000 0.290 143 A C -2.880 174.540 177.584 -0.274 0.000 1.114 143 A CA -1.094 50.819 52.037 -0.206 0.000 0.683 143 A CB 1.021 19.929 19.000 -0.154 0.000 1.281 143 A HN 0.116 nan 8.150 nan 0.000 0.416 144 P HA 0.370 nan 4.420 nan 0.000 0.268 144 P C -0.698 176.546 177.300 -0.095 0.000 1.205 144 P CA 0.231 63.202 63.100 -0.215 0.000 0.771 144 P CB 0.003 31.648 31.700 -0.092 0.000 0.858 145 F N 0.629 120.588 119.950 0.015 0.000 2.496 145 F HA 0.300 4.831 4.527 0.007 0.000 0.344 145 F C 1.451 177.309 175.800 0.095 0.000 1.155 145 F CA 0.129 58.168 58.000 0.065 0.000 1.302 145 F CB 0.037 39.087 39.000 0.083 0.000 1.159 145 F HN 0.136 nan 8.300 nan 0.000 0.595 146 S N 1.627 117.550 115.700 0.372 0.000 2.542 146 S HA 0.544 5.018 4.470 0.006 0.000 0.293 146 S C 0.434 175.238 174.600 0.340 0.000 1.089 146 S CA -0.757 57.610 58.200 0.278 0.000 0.961 146 S CB 0.937 64.263 63.200 0.210 0.000 1.062 146 S HN 0.603 nan 8.310 nan 0.000 0.483 147 L N 2.443 123.843 121.223 0.295 0.000 2.554 147 L HA 0.155 4.499 4.340 0.006 0.000 0.226 147 L C 0.804 177.894 176.870 0.366 0.000 1.137 147 L CA 0.467 55.551 54.840 0.407 0.000 0.863 147 L CB -0.389 41.824 42.059 0.258 0.000 0.985 147 L HN 0.780 nan 8.230 nan 0.000 0.451 148 T N -1.792 112.890 114.554 0.214 0.000 3.331 148 T HA 0.382 4.736 4.350 0.006 0.000 0.381 148 T C -2.339 172.390 174.700 0.048 0.000 1.656 148 T CA -1.772 60.387 62.100 0.100 0.000 1.453 148 T CB 0.510 69.423 68.868 0.076 0.000 1.066 148 T HN -0.130 nan 8.240 nan 0.000 0.655 149 P HA 0.183 nan 4.420 nan 0.000 0.269 149 P C -0.459 176.795 177.300 -0.076 0.000 1.215 149 P CA -0.168 62.906 63.100 -0.044 0.000 0.780 149 P CB 0.684 32.183 31.700 -0.336 0.000 0.898 150 D N 1.309 121.716 120.400 0.011 0.000 2.338 150 D HA 0.034 4.678 4.640 0.006 0.000 0.255 150 D C 1.144 177.416 176.300 -0.047 0.000 1.237 150 D CA 0.016 54.020 54.000 0.006 0.000 0.883 150 D CB 0.304 41.147 40.800 0.071 0.000 1.087 150 D HN 0.266 nan 8.370 nan 0.000 0.485 151 T N 0.678 115.181 114.554 -0.085 0.000 3.148 151 T HA 0.002 4.355 4.350 0.006 0.000 0.253 151 T C 0.965 175.626 174.700 -0.065 0.000 1.134 151 T CA 0.275 62.309 62.100 -0.110 0.000 1.051 151 T CB 0.205 68.999 68.868 -0.123 0.000 0.959 151 T HN 0.238 nan 8.240 nan 0.000 0.525 152 E N 1.874 122.053 120.200 -0.035 0.000 2.452 152 E HA 0.114 4.468 4.350 0.006 0.000 0.197 152 E C 0.589 177.176 176.600 -0.023 0.000 1.022 152 E CA 0.206 56.591 56.400 -0.025 0.000 0.890 152 E CB -0.031 29.662 29.700 -0.011 0.000 0.918 152 E HN 0.846 nan 8.360 nan 0.000 0.496 153 D N -0.028 120.367 120.400 -0.008 0.000 2.478 153 D HA 0.039 4.683 4.640 0.006 0.000 0.269 153 D C 0.382 176.618 176.300 -0.106 0.000 1.232 153 D CA -0.399 53.601 54.000 -0.000 0.000 1.059 153 D CB 0.505 41.372 40.800 0.112 0.000 1.104 153 D HN -0.371 nan 8.370 nan 0.000 0.566 154 D N -1.970 118.280 120.400 -0.251 0.000 2.339 154 D HA 0.076 4.720 4.640 0.006 0.000 0.217 154 D C -0.507 175.294 176.300 -0.833 0.000 1.050 154 D CA 0.318 53.979 54.000 -0.565 0.000 0.856 154 D CB -0.100 40.243 40.800 -0.762 0.000 0.922 154 D HN 0.297 nan 8.370 nan 0.000 0.518 155 Y N -0.728 119.499 120.300 -0.122 0.000 2.545 155 Y HA 0.505 5.059 4.550 0.007 0.000 0.348 155 Y C -0.102 175.549 175.900 -0.415 0.000 1.002 155 Y CA -1.143 56.767 58.100 -0.317 0.000 1.039 155 Y CB 1.963 40.133 38.460 -0.484 0.000 1.271 155 Y HN -0.421 nan 8.280 nan 0.000 0.467 156 V N 2.504 122.235 119.914 -0.305 0.000 2.588 156 V HA 0.408 4.531 4.120 0.006 0.000 0.304 156 V C -1.470 174.515 176.094 -0.182 0.000 1.042 156 V CA -1.227 60.967 62.300 -0.177 0.000 0.877 156 V CB 1.522 33.324 31.823 -0.036 0.000 0.996 156 V HN 0.571 nan 8.190 nan 0.000 0.425 157 Y N 4.112 124.650 120.300 0.395 0.000 2.335 157 Y HA 0.423 4.975 4.550 0.004 0.000 0.338 157 Y C 1.093 177.172 175.900 0.298 0.000 0.977 157 Y CA -0.994 57.300 58.100 0.323 0.000 1.114 157 Y CB 1.794 40.444 38.460 0.316 0.000 1.182 157 Y HN 0.479 nan 8.280 nan 0.000 0.463 158 M N 1.305 121.138 119.600 0.388 0.000 2.132 158 M HA -0.132 4.352 4.480 0.006 0.000 0.263 158 M C 1.564 177.880 176.300 0.026 0.000 1.065 158 M CA 1.294 56.737 55.300 0.239 0.000 1.122 158 M CB -0.751 32.019 32.600 0.283 0.000 1.365 158 M HN 0.788 nan 8.290 nan 0.000 0.411 159 D N -0.107 120.349 120.400 0.092 0.000 2.178 159 D HA -0.216 4.428 4.640 0.006 0.000 0.201 159 D C 1.740 177.764 176.300 -0.460 0.000 0.980 159 D CA 1.324 55.277 54.000 -0.078 0.000 0.842 159 D CB -0.697 40.207 40.800 0.174 0.000 0.948 159 D HN 0.534 nan 8.370 nan 0.000 0.472 160 E N -1.065 118.962 120.200 -0.290 0.000 2.106 160 E HA -0.168 4.186 4.350 0.006 0.000 0.192 160 E C 1.778 178.052 176.600 -0.543 0.000 0.984 160 E CA 0.431 56.553 56.400 -0.462 0.000 0.806 160 E CB -0.233 29.636 29.700 0.282 0.000 0.750 160 E HN 0.192 nan 8.360 nan 0.000 0.458 161 F N 1.178 120.509 119.950 -1.031 0.000 2.075 161 F HA -0.183 4.347 4.527 0.005 0.000 0.297 161 F C 2.015 177.337 175.800 -0.797 0.000 1.113 161 F CA 1.136 58.096 58.000 -1.733 0.000 1.218 161 F CB -0.890 37.152 39.000 -1.596 0.000 0.984 161 F HN -0.111 nan 8.300 nan 0.000 0.472 162 V N 1.016 120.562 119.914 -0.614 0.000 2.332 162 V HA -0.356 3.768 4.120 0.006 0.000 0.248 162 V C 2.277 178.166 176.094 -0.342 0.000 1.055 162 V CA 2.201 64.159 62.300 -0.570 0.000 1.038 162 V CB -1.179 30.247 31.823 -0.661 0.000 0.651 162 V HN 0.433 nan 8.190 nan 0.000 0.450 163 N N -0.491 117.950 118.700 -0.431 0.000 2.104 163 N HA -0.261 4.483 4.740 0.006 0.000 0.190 163 N C 1.824 177.257 175.510 -0.128 0.000 1.024 163 N CA 1.844 54.696 53.050 -0.331 0.000 0.853 163 N CB -0.399 37.659 38.487 -0.714 0.000 1.008 163 N HN 0.601 nan 8.380 nan 0.000 0.424 164 Y N 0.611 120.781 120.300 -0.217 0.000 2.165 164 Y HA -0.126 4.428 4.550 0.006 0.000 0.286 164 Y C 1.857 177.754 175.900 -0.006 0.000 1.155 164 Y CA 1.575 59.653 58.100 -0.037 0.000 1.164 164 Y CB -0.163 38.331 38.460 0.058 0.000 0.978 164 Y HN 0.108 nan 8.280 nan 0.000 0.513 165 L N -1.324 119.997 121.223 0.163 0.000 2.027 165 L HA -0.217 4.127 4.340 0.006 0.000 0.206 165 L C 2.326 179.265 176.870 0.116 0.000 1.074 165 L CA 1.109 56.067 54.840 0.197 0.000 0.745 165 L CB -0.799 41.368 42.059 0.180 0.000 0.898 165 L HN 0.099 nan 8.230 nan 0.000 0.433 166 V N 0.249 120.189 119.914 0.043 0.000 2.407 166 V HA -0.291 3.833 4.120 0.006 0.000 0.248 166 V C 2.358 178.451 176.094 -0.002 0.000 1.055 166 V CA 1.958 64.286 62.300 0.046 0.000 1.049 166 V CB -0.808 31.032 31.823 0.027 0.000 0.662 166 V HN 0.579 nan 8.190 nan 0.000 0.455 167 N N 0.569 119.229 118.700 -0.067 0.000 2.104 167 N HA -0.260 4.484 4.740 0.006 0.000 0.190 167 N C 2.012 177.417 175.510 -0.174 0.000 1.024 167 N CA 2.008 54.992 53.050 -0.110 0.000 0.853 167 N CB -0.021 38.376 38.487 -0.150 0.000 1.008 167 N HN 0.542 nan 8.380 nan 0.000 0.424 168 K N -0.974 119.253 120.400 -0.288 0.000 2.062 168 K HA -0.114 4.210 4.320 0.006 0.000 0.205 168 K C 0.995 177.364 176.600 -0.385 0.000 1.051 168 K CA 1.161 57.175 56.287 -0.455 0.000 0.941 168 K CB 0.006 32.059 32.500 -0.745 0.000 0.719 168 K HN 0.193 nan 8.250 nan 0.000 0.440 169 Y N -0.434 119.872 120.300 0.009 0.000 2.444 169 Y HA 0.311 4.864 4.550 0.006 0.000 0.249 169 Y C 0.650 176.566 175.900 0.027 0.000 1.134 169 Y CA 0.224 58.353 58.100 0.047 0.000 1.261 169 Y CB 1.190 39.713 38.460 0.105 0.000 1.143 169 Y HN 0.279 nan 8.280 nan 0.000 0.523 170 G N 1.429 110.306 108.800 0.128 0.000 2.746 170 G HA2 -0.243 3.721 3.960 0.006 0.000 0.685 170 G HA3 -0.243 3.721 3.960 0.006 0.000 0.685 170 G C -0.456 174.501 174.900 0.095 0.000 1.350 170 G CA -0.584 44.569 45.100 0.087 0.000 0.837 170 G HN 0.505 nan 8.290 nan 0.000 0.564 171 N N -0.232 118.515 118.700 0.078 0.000 2.347 171 N HA 0.607 5.351 4.740 0.006 0.000 0.253 171 N C 1.694 177.242 175.510 0.063 0.000 1.274 171 N CA 0.872 53.986 53.050 0.107 0.000 0.941 171 N CB 0.573 39.173 38.487 0.189 0.000 1.200 171 N HN 1.642 nan 8.380 nan 0.000 0.514 172 A N -0.610 122.268 122.820 0.098 0.000 2.125 172 A HA -0.117 4.207 4.320 0.006 0.000 0.219 172 A C 1.914 179.487 177.584 -0.018 0.000 1.156 172 A CA 1.561 53.611 52.037 0.021 0.000 0.671 172 A CB -1.271 17.768 19.000 0.065 0.000 0.794 172 A HN 0.824 nan 8.150 nan 0.000 0.459 173 S N -0.574 115.077 115.700 -0.083 0.000 2.562 173 S HA 0.052 4.526 4.470 0.006 0.000 0.221 173 S C 0.971 175.484 174.600 -0.144 0.000 0.975 173 S CA 0.629 58.702 58.200 -0.213 0.000 0.918 173 S CB -0.950 61.873 63.200 -0.628 0.000 0.772 173 S HN 0.698 nan 8.310 nan 0.000 0.531 174 T N -1.342 113.161 114.554 -0.085 0.000 2.927 174 T HA 0.536 4.890 4.350 0.006 0.000 0.281 174 T C -2.106 172.583 174.700 -0.019 0.000 0.998 174 T CA -1.738 60.335 62.100 -0.046 0.000 1.019 174 T CB 0.891 69.749 68.868 -0.016 0.000 1.061 174 T HN -0.150 nan 8.240 nan 0.000 0.518 175 P HA -0.001 nan 4.420 nan 0.000 0.218 175 P C 1.326 178.634 177.300 0.014 0.000 1.149 175 P CA 1.111 64.214 63.100 0.005 0.000 0.817 175 P CB -0.056 31.649 31.700 0.008 0.000 0.785 176 T N -5.220 109.361 114.554 0.044 0.000 3.054 176 T HA 0.324 4.678 4.350 0.006 0.000 0.255 176 T C 1.011 175.799 174.700 0.147 0.000 1.035 176 T CA -0.270 61.882 62.100 0.086 0.000 0.941 176 T CB -0.466 68.483 68.868 0.134 0.000 1.026 176 T HN -0.014 nan 8.240 nan 0.000 0.533 177 G N 1.335 110.171 108.800 0.060 0.000 2.544 177 G HA2 0.519 4.482 3.960 0.006 0.000 0.242 177 G HA3 0.519 4.482 3.960 0.006 0.000 0.242 177 G C -0.226 174.565 174.900 -0.182 0.000 1.247 177 G CA -0.814 44.289 45.100 0.006 0.000 0.840 177 G HN 0.560 nan 8.290 nan 0.000 0.578 178 I N 1.129 121.486 120.570 -0.354 0.000 2.452 178 I HA 0.053 4.227 4.170 0.006 0.000 0.287 178 I C 1.325 177.138 176.117 -0.506 0.000 1.079 178 I CA 0.049 60.984 61.300 -0.609 0.000 1.387 178 I CB 1.355 38.947 38.000 -0.681 0.000 1.404 178 I HN 0.632 nan 8.210 nan 0.000 0.522 179 K N 4.199 124.205 120.400 -0.657 0.000 2.243 179 K HA 0.145 4.469 4.320 0.006 0.000 0.201 179 K C 0.824 177.185 176.600 -0.398 0.000 1.051 179 K CA 0.225 56.130 56.287 -0.636 0.000 0.970 179 K CB 0.288 32.060 32.500 -1.214 0.000 0.755 179 K HN 0.808 nan 8.250 nan 0.000 0.465 180 G N -0.384 108.134 108.800 -0.469 0.000 2.659 180 G HA2 0.535 4.498 3.960 0.006 0.000 0.296 180 G HA3 0.535 4.498 3.960 0.006 0.000 0.296 180 G C -1.819 172.721 174.900 -0.600 0.000 1.369 180 G CA -0.521 44.498 45.100 -0.135 0.000 0.937 180 G HN -0.049 nan 8.290 nan 0.000 0.485 181 Y N -0.017 120.314 120.300 0.051 0.000 2.477 181 Y HA 0.632 5.186 4.550 0.008 0.000 0.347 181 Y C 0.474 176.410 175.900 0.060 0.000 0.981 181 Y CA -0.713 57.376 58.100 -0.018 0.000 1.033 181 Y CB 2.783 41.217 38.460 -0.043 0.000 1.245 181 Y HN 0.470 nan 8.280 nan 0.000 0.455 182 S N 3.268 119.063 115.700 0.158 0.000 2.525 182 S HA 0.463 4.937 4.470 0.006 0.000 0.290 182 S C -0.252 174.461 174.600 0.189 0.000 1.152 182 S CA -0.703 57.602 58.200 0.175 0.000 1.072 182 S CB 0.676 63.936 63.200 0.100 0.000 1.027 182 S HN 0.387 nan 8.310 nan 0.000 0.500 183 I N 3.968 124.650 120.570 0.186 0.000 2.268 183 I HA 0.095 4.268 4.170 0.006 0.000 0.298 183 I C 1.142 177.390 176.117 0.218 0.000 1.185 183 I CA 0.771 62.172 61.300 0.168 0.000 1.548 183 I CB -2.201 35.892 38.000 0.155 0.000 1.492 183 I HN 0.767 nan 8.210 nan 0.000 0.711 184 D N 3.698 124.245 120.400 0.245 0.000 3.439 184 D HA -0.284 4.360 4.640 0.006 0.000 0.238 184 D C -0.173 176.276 176.300 0.248 0.000 1.727 184 D CA 0.911 55.097 54.000 0.310 0.000 1.145 184 D CB -0.022 41.093 40.800 0.526 0.000 0.764 184 D HN 0.560 nan 8.370 nan 0.000 0.938 185 N N 0.454 119.335 118.700 0.301 0.000 2.455 185 N HA 0.275 5.019 4.740 0.006 0.000 0.285 185 N C -1.588 173.993 175.510 0.119 0.000 1.080 185 N CA 0.071 53.243 53.050 0.205 0.000 0.932 185 N CB 1.141 39.770 38.487 0.236 0.000 1.610 185 N HN 0.429 nan 8.380 nan 0.000 0.493 186 E N 1.726 121.886 120.200 -0.067 0.000 2.222 186 E HA -0.169 4.185 4.350 0.006 0.000 0.189 186 E C -1.797 174.528 176.600 -0.458 0.000 1.415 186 E CA 0.257 56.568 56.400 -0.148 0.000 0.689 186 E CB -0.459 29.261 29.700 0.034 0.000 1.107 186 E HN 0.593 nan 8.360 nan 0.000 0.350 187 P HA -0.208 nan 4.420 nan 0.000 0.218 187 P C 1.225 177.880 177.300 -1.075 0.000 1.149 187 P CA 1.706 63.679 63.100 -1.878 0.000 0.817 187 P CB 0.153 30.881 31.700 -1.620 0.000 0.785 188 A N -0.382 122.088 122.820 -0.582 0.000 2.172 188 A HA -0.021 4.303 4.320 0.006 0.000 0.216 188 A C 2.112 179.560 177.584 -0.227 0.000 1.154 188 A CA 0.840 52.666 52.037 -0.350 0.000 0.701 188 A CB -1.249 17.597 19.000 -0.257 0.000 0.789 188 A HN 0.182 nan 8.150 nan 0.000 0.465 189 L N -2.080 119.009 121.223 -0.224 0.000 2.640 189 L HA 0.043 4.387 4.340 0.006 0.000 0.230 189 L C 1.661 178.587 176.870 0.093 0.000 1.123 189 L CA -0.448 54.322 54.840 -0.117 0.000 0.900 189 L CB -0.215 41.730 42.059 -0.189 0.000 1.146 189 L HN 0.472 nan 8.230 nan 0.000 0.484 190 W N 1.224 122.491 121.300 -0.054 0.000 2.318 190 W HA -0.226 4.437 4.660 0.006 0.000 0.313 190 W C 2.823 179.369 176.519 0.045 0.000 1.221 190 W CA 1.593 58.927 57.345 -0.019 0.000 1.266 190 W CB -1.234 28.073 29.460 -0.255 0.000 1.150 190 W HN 0.322 nan 8.180 nan 0.000 0.496 191 S N -2.040 113.831 115.700 0.283 0.000 2.515 191 S HA -0.153 4.321 4.470 0.006 0.000 0.231 191 S C 1.664 176.358 174.600 0.156 0.000 0.987 191 S CA 1.374 59.710 58.200 0.226 0.000 0.936 191 S CB -0.686 62.632 63.200 0.198 0.000 0.766 191 S HN 0.428 nan 8.310 nan 0.000 0.528 192 H N 0.934 120.019 119.070 0.025 0.000 2.406 192 H HA 0.107 4.666 4.556 0.006 0.000 0.304 192 H C 1.547 176.850 175.328 -0.042 0.000 1.042 192 H CA 1.520 57.548 56.048 -0.034 0.000 1.360 192 H CB -0.001 29.695 29.762 -0.109 0.000 1.448 192 H HN 0.433 nan 8.280 nan 0.000 0.553 193 T N 0.307 114.822 114.554 -0.066 0.000 2.896 193 T HA -0.026 4.328 4.350 0.006 0.000 0.263 193 T C 0.523 175.005 174.700 -0.362 0.000 1.050 193 T CA 0.773 62.710 62.100 -0.272 0.000 1.140 193 T CB -0.036 68.689 68.868 -0.240 0.000 0.877 193 T HN 0.429 nan 8.240 nan 0.000 0.457 194 H N 0.540 119.674 119.070 0.106 0.000 2.551 194 H HA 0.228 4.788 4.556 0.007 0.000 0.238 194 H C -1.821 173.532 175.328 0.041 0.000 1.345 194 H CA -1.757 54.349 56.048 0.097 0.000 1.105 194 H CB 0.809 30.599 29.762 0.047 0.000 1.805 194 H HN 0.286 nan 8.280 nan 0.000 0.553 195 P HA -0.118 nan 4.420 nan 0.000 0.222 195 P C 1.380 178.635 177.300 -0.075 0.000 1.147 195 P CA 0.730 63.838 63.100 0.014 0.000 0.790 195 P CB 0.426 32.102 31.700 -0.040 0.000 0.780 196 R N -0.642 119.804 120.500 -0.091 0.000 2.276 196 R HA 0.168 4.512 4.340 0.006 0.000 0.203 196 R C 2.227 178.300 176.300 -0.379 0.000 1.017 196 R CA 0.494 56.528 56.100 -0.110 0.000 1.010 196 R CB -0.612 29.755 30.300 0.112 0.000 0.900 196 R HN 0.368 nan 8.270 nan 0.000 0.469 197 I N -1.011 119.304 120.570 -0.426 0.000 2.810 197 I HA -0.037 4.136 4.170 0.006 0.000 0.262 197 I C 0.929 176.854 176.117 -0.320 0.000 1.131 197 I CA 0.571 61.474 61.300 -0.662 0.000 1.453 197 I CB 0.204 37.858 38.000 -0.576 0.000 1.161 197 I HN 0.079 nan 8.210 nan 0.000 0.444 198 H N 2.266 121.200 119.070 -0.227 0.000 2.490 198 H HA 0.223 4.783 4.556 0.007 0.000 0.230 198 H C -2.188 173.129 175.328 -0.018 0.000 1.417 198 H CA -1.598 54.384 56.048 -0.110 0.000 1.449 198 H CB 1.156 30.847 29.762 -0.119 0.000 1.649 198 H HN -0.022 nan 8.280 nan 0.000 0.519 199 P HA -0.074 nan 4.420 nan 0.000 0.220 199 P C 0.033 177.373 177.300 0.068 0.000 1.148 199 P CA 0.622 63.727 63.100 0.009 0.000 0.803 199 P CB 0.703 32.363 31.700 -0.066 0.000 0.782 200 D N 0.896 121.318 120.400 0.037 0.000 2.304 200 D HA 0.102 4.746 4.640 0.006 0.000 0.247 200 D C 0.415 176.864 176.300 0.250 0.000 1.089 200 D CA -0.188 53.861 54.000 0.081 0.000 0.910 200 D CB 0.181 40.981 40.800 0.001 0.000 1.199 200 D HN -0.065 nan 8.370 nan 0.000 0.426 201 N N 0.439 119.237 118.700 0.164 0.000 2.468 201 N HA 0.008 4.752 4.740 0.006 0.000 0.265 201 N C -0.100 175.523 175.510 0.188 0.000 1.199 201 N CA -0.154 52.983 53.050 0.145 0.000 0.928 201 N CB 0.808 39.329 38.487 0.057 0.000 1.059 201 N HN 0.159 nan 8.380 nan 0.000 0.467 202 V N 2.736 122.750 119.914 0.167 0.000 2.673 202 V HA 0.011 4.135 4.120 0.006 0.000 0.303 202 V C 0.780 176.912 176.094 0.064 0.000 1.046 202 V CA 0.040 62.445 62.300 0.176 0.000 1.126 202 V CB 0.356 32.147 31.823 -0.053 0.000 0.934 202 V HN 0.865 nan 8.190 nan 0.000 0.487 203 T N 4.175 118.803 114.554 0.123 0.000 2.913 203 T HA 0.575 4.929 4.350 0.006 0.000 0.287 203 T C 1.175 175.921 174.700 0.078 0.000 1.008 203 T CA -0.110 62.042 62.100 0.087 0.000 1.067 203 T CB 1.594 70.537 68.868 0.124 0.000 0.996 203 T HN 1.042 nan 8.240 nan 0.000 0.513 204 A N 1.889 124.753 122.820 0.074 0.000 1.908 204 A HA -0.089 4.235 4.320 0.006 0.000 0.218 204 A C 2.348 180.128 177.584 0.327 0.000 1.181 204 A CA 1.535 53.683 52.037 0.184 0.000 0.627 204 A CB -0.790 18.277 19.000 0.111 0.000 0.818 204 A HN 0.937 nan 8.150 nan 0.000 0.445 205 K N -0.699 119.860 120.400 0.264 0.000 2.057 205 K HA -0.177 4.147 4.320 0.006 0.000 0.207 205 K C 2.190 178.931 176.600 0.234 0.000 1.049 205 K CA 1.438 57.883 56.287 0.264 0.000 0.931 205 K CB -0.159 32.461 32.500 0.200 0.000 0.714 205 K HN 0.711 nan 8.250 nan 0.000 0.440 206 E N 1.074 121.406 120.200 0.220 0.000 2.077 206 E HA -0.216 4.138 4.350 0.006 0.000 0.193 206 E C 2.084 178.850 176.600 0.277 0.000 0.989 206 E CA 0.860 57.405 56.400 0.242 0.000 0.800 206 E CB 0.026 29.890 29.700 0.273 0.000 0.746 206 E HN 0.096 nan 8.360 nan 0.000 0.452 207 L N 1.252 122.631 121.223 0.260 0.000 2.046 207 L HA -0.186 4.158 4.340 0.006 0.000 0.208 207 L C 2.224 179.274 176.870 0.300 0.000 1.077 207 L CA 1.394 56.390 54.840 0.260 0.000 0.747 207 L CB -0.471 41.685 42.059 0.162 0.000 0.896 207 L HN 0.226 nan 8.230 nan 0.000 0.432 208 I N -0.307 120.447 120.570 0.307 0.000 2.179 208 I HA -0.247 3.927 4.170 0.006 0.000 0.242 208 I C 2.545 178.754 176.117 0.155 0.000 1.088 208 I CA 1.429 62.850 61.300 0.203 0.000 1.357 208 I CB -1.331 36.760 38.000 0.151 0.000 1.051 208 I HN 0.392 nan 8.210 nan 0.000 0.409 209 E N 1.641 121.949 120.200 0.181 0.000 2.058 209 E HA -0.234 4.120 4.350 0.006 0.000 0.194 209 E C 2.158 178.885 176.600 0.210 0.000 0.997 209 E CA 1.768 58.268 56.400 0.167 0.000 0.801 209 E CB -0.076 29.725 29.700 0.170 0.000 0.746 209 E HN 0.357 nan 8.360 nan 0.000 0.450 210 K N -0.302 120.266 120.400 0.279 0.000 2.057 210 K HA -0.041 4.283 4.320 0.006 0.000 0.206 210 K C 2.399 179.097 176.600 0.162 0.000 1.050 210 K CA 1.321 57.836 56.287 0.379 0.000 0.935 210 K CB -0.104 32.681 32.500 0.475 0.000 0.715 210 K HN 0.026 nan 8.250 nan 0.000 0.439 211 S N 0.764 116.553 115.700 0.150 0.000 2.356 211 S HA -0.116 4.357 4.470 0.006 0.000 0.223 211 S C 2.133 176.732 174.600 -0.003 0.000 1.032 211 S CA 1.177 59.422 58.200 0.075 0.000 1.005 211 S CB -0.224 63.066 63.200 0.152 0.000 0.867 211 S HN 0.035 nan 8.310 nan 0.000 0.449 212 V N 2.053 121.977 119.914 0.018 0.000 2.295 212 V HA -0.214 3.910 4.120 0.006 0.000 0.246 212 V C 2.672 178.770 176.094 0.006 0.000 1.049 212 V CA 1.800 64.100 62.300 -0.001 0.000 1.024 212 V CB -1.234 30.593 31.823 0.005 0.000 0.648 212 V HN 0.547 nan 8.190 nan 0.000 0.447 213 A N -0.313 122.543 122.820 0.060 0.000 1.902 213 A HA -0.183 4.141 4.320 0.006 0.000 0.217 213 A C 2.154 179.721 177.584 -0.028 0.000 1.181 213 A CA 2.074 54.183 52.037 0.120 0.000 0.623 213 A CB -0.572 18.629 19.000 0.335 0.000 0.818 213 A HN 0.450 nan 8.150 nan 0.000 0.443 214 L N -0.260 120.725 121.223 -0.396 0.000 2.056 214 L HA -0.069 4.275 4.340 0.006 0.000 0.207 214 L C 2.566 179.280 176.870 -0.261 0.000 1.078 214 L CA 2.566 56.995 54.840 -0.684 0.000 0.749 214 L CB -0.877 40.514 42.059 -1.113 0.000 0.901 214 L HN 0.343 nan 8.230 nan 0.000 0.433 215 S N -0.662 114.947 115.700 -0.153 0.000 2.359 215 S HA -0.259 4.215 4.470 0.006 0.000 0.224 215 S C 2.088 176.659 174.600 -0.049 0.000 1.035 215 S CA 1.772 59.931 58.200 -0.070 0.000 1.018 215 S CB -0.225 62.955 63.200 -0.032 0.000 0.876 215 S HN 0.549 nan 8.310 nan 0.000 0.448 216 K N 0.818 121.199 120.400 -0.031 0.000 2.032 216 K HA -0.073 4.251 4.320 0.006 0.000 0.209 216 K C 2.427 179.027 176.600 0.000 0.000 1.048 216 K CA 1.351 57.634 56.287 -0.007 0.000 0.927 216 K CB -0.450 32.058 32.500 0.014 0.000 0.712 216 K HN 0.452 nan 8.250 nan 0.000 0.441 217 A N 0.909 123.735 122.820 0.009 0.000 1.902 217 A HA -0.130 4.194 4.320 0.006 0.000 0.217 217 A C 2.391 179.971 177.584 -0.007 0.000 1.181 217 A CA 1.512 53.575 52.037 0.043 0.000 0.623 217 A CB -0.676 18.386 19.000 0.104 0.000 0.818 217 A HN 0.081 nan 8.150 nan 0.000 0.443 218 V N 0.144 120.010 119.914 -0.081 0.000 2.295 218 V HA -0.258 3.866 4.120 0.006 0.000 0.246 218 V C 2.374 178.416 176.094 -0.086 0.000 1.049 218 V CA 2.348 64.557 62.300 -0.152 0.000 1.024 218 V CB -0.653 31.044 31.823 -0.210 0.000 0.648 218 V HN 0.541 nan 8.190 nan 0.000 0.447 219 K N -0.245 120.125 120.400 -0.050 0.000 2.283 219 K HA -0.097 4.227 4.320 0.006 0.000 0.202 219 K C 2.140 178.715 176.600 -0.041 0.000 1.048 219 K CA 0.751 57.012 56.287 -0.044 0.000 0.948 219 K CB -0.124 32.352 32.500 -0.041 0.000 0.742 219 K HN 0.410 nan 8.250 nan 0.000 0.458 220 K N 0.455 120.848 120.400 -0.012 0.000 2.148 220 K HA -0.078 4.246 4.320 0.006 0.000 0.204 220 K C 1.898 178.519 176.600 0.035 0.000 1.050 220 K CA 0.960 57.253 56.287 0.011 0.000 0.942 220 K CB 0.157 32.680 32.500 0.038 0.000 0.724 220 K HN -0.027 nan 8.250 nan 0.000 0.446 221 V N 0.574 120.509 119.914 0.034 0.000 2.500 221 V HA -0.076 4.048 4.120 0.006 0.000 0.243 221 V C 0.572 176.679 176.094 0.021 0.000 1.039 221 V CA 1.030 63.359 62.300 0.048 0.000 1.053 221 V CB 0.019 31.828 31.823 -0.023 0.000 0.695 221 V HN 0.225 nan 8.190 nan 0.000 0.463 222 D N -0.599 119.797 120.400 -0.006 0.000 2.375 222 D HA 0.274 4.917 4.640 0.006 0.000 0.259 222 D C -2.238 174.039 176.300 -0.039 0.000 1.235 222 D CA -1.969 52.052 54.000 0.034 0.000 0.924 222 D CB 1.935 42.792 40.800 0.095 0.000 1.143 222 D HN 0.084 nan 8.370 nan 0.000 0.529 223 P HA -0.054 nan 4.420 nan 0.000 0.225 223 P C 0.501 177.544 177.300 -0.429 0.000 1.148 223 P CA 0.828 63.707 63.100 -0.369 0.000 0.779 223 P CB 0.037 31.397 31.700 -0.567 0.000 0.780 224 Y N -0.965 119.360 120.300 0.041 0.000 2.462 224 Y HA 0.377 4.932 4.550 0.007 0.000 0.261 224 Y C 1.463 177.396 175.900 0.055 0.000 1.146 224 Y CA -0.590 57.534 58.100 0.040 0.000 1.283 224 Y CB -0.774 37.705 38.460 0.032 0.000 1.090 224 Y HN -0.170 nan 8.280 nan 0.000 0.526 225 A N 1.018 123.941 122.820 0.172 0.000 2.425 225 A HA 0.219 4.543 4.320 0.006 0.000 0.249 225 A C 0.070 177.765 177.584 0.184 0.000 1.084 225 A CA -0.399 51.754 52.037 0.195 0.000 0.781 225 A CB 0.092 19.282 19.000 0.317 0.000 1.019 225 A HN 0.370 nan 8.150 nan 0.000 0.490 226 E N 1.228 121.564 120.200 0.228 0.000 2.227 226 E HA 0.352 4.706 4.350 0.006 0.000 0.282 226 E C -0.754 176.059 176.600 0.355 0.000 1.015 226 E CA -0.460 56.085 56.400 0.243 0.000 0.823 226 E CB 1.203 31.096 29.700 0.321 0.000 1.081 226 E HN 0.451 nan 8.360 nan 0.000 0.396 227 I N 3.751 124.451 120.570 0.217 0.000 2.336 227 I HA 0.262 4.436 4.170 0.006 0.000 0.292 227 I C -0.502 175.749 176.117 0.223 0.000 0.991 227 I CA -0.372 61.087 61.300 0.264 0.000 1.227 227 I CB 0.273 38.349 38.000 0.127 0.000 1.366 227 I HN 0.414 nan 8.210 nan 0.000 0.466 228 F N 3.670 123.674 119.950 0.090 0.000 2.469 228 F HA 0.761 5.291 4.527 0.006 0.000 0.332 228 F C 0.724 176.574 175.800 0.084 0.000 1.103 228 F CA -0.574 57.471 58.000 0.075 0.000 0.979 228 F CB 2.088 41.137 39.000 0.082 0.000 1.137 228 F HN 0.493 nan 8.300 nan 0.000 0.463 229 G N 2.498 111.429 108.800 0.219 0.000 2.547 229 G HA2 0.484 4.448 3.960 0.006 0.000 0.291 229 G HA3 0.484 4.448 3.960 0.006 0.000 0.291 229 G C -3.048 171.814 174.900 -0.063 0.000 1.471 229 G CA -1.079 44.106 45.100 0.143 0.000 0.798 229 G HN 0.214 nan 8.290 nan 0.000 0.504 230 P HA 0.321 nan 4.420 nan 0.000 0.268 230 P C 0.737 177.888 177.300 -0.249 0.000 1.329 230 P CA 0.788 63.681 63.100 -0.345 0.000 0.899 230 P CB 1.074 32.389 31.700 -0.642 0.000 1.378 231 A N -0.653 122.030 122.820 -0.228 0.000 2.846 231 A HA -0.190 4.134 4.320 0.006 0.000 0.287 231 A C 0.113 177.366 177.584 -0.551 0.000 1.469 231 A CA 0.246 52.082 52.037 -0.334 0.000 0.757 231 A CB -2.551 16.378 19.000 -0.119 0.000 1.033 231 A HN 0.228 nan 8.150 nan 0.000 0.516 232 L N -0.544 120.425 121.223 -0.424 0.000 2.456 232 L HA 0.233 4.577 4.340 0.006 0.000 0.272 232 L C 1.779 178.549 176.870 -0.166 0.000 1.189 232 L CA 0.225 54.904 54.840 -0.270 0.000 0.846 232 L CB 0.314 42.265 42.059 -0.180 0.000 1.111 232 L HN 0.710 nan 8.230 nan 0.000 0.475 233 Y N 1.233 121.483 120.300 -0.084 0.000 2.373 233 Y HA 0.378 4.931 4.550 0.006 0.000 0.293 233 Y C 0.824 176.857 175.900 0.220 0.000 1.129 233 Y CA 0.286 58.440 58.100 0.089 0.000 1.226 233 Y CB 0.027 38.511 38.460 0.041 0.000 1.000 233 Y HN 0.518 nan 8.280 nan 0.000 0.549 234 G N -1.365 107.034 108.800 -0.667 0.000 2.320 234 G HA2 0.079 4.043 3.960 0.006 0.000 0.296 234 G HA3 0.079 4.043 3.960 0.006 0.000 0.296 234 G C -0.709 173.575 174.900 -1.026 0.000 1.306 234 G CA -0.435 44.253 45.100 -0.686 0.000 0.836 234 G HN 0.183 nan 8.290 nan 0.000 0.517 235 F N 1.321 120.726 119.950 -0.907 0.000 2.126 235 F HA 0.040 4.571 4.527 0.007 0.000 0.299 235 F C 2.766 178.353 175.800 -0.355 0.000 1.096 235 F CA 3.064 60.574 58.000 -0.817 0.000 1.255 235 F CB -0.016 38.722 39.000 -0.437 0.000 0.997 235 F HN 0.537 nan 8.300 nan 0.000 0.479 236 A N -0.005 122.810 122.820 -0.010 0.000 1.972 236 A HA -0.065 4.259 4.320 0.006 0.000 0.219 236 A C 2.330 179.780 177.584 -0.224 0.000 1.169 236 A CA 1.596 53.640 52.037 0.011 0.000 0.635 236 A CB -1.401 17.659 19.000 0.100 0.000 0.810 236 A HN 0.488 nan 8.150 nan 0.000 0.446 237 A N -1.117 121.481 122.820 -0.369 0.000 1.929 237 A HA 0.019 4.343 4.320 0.006 0.000 0.216 237 A C 2.016 179.423 177.584 -0.295 0.000 1.176 237 A CA 1.318 53.156 52.037 -0.332 0.000 0.628 237 A CB -0.717 18.115 19.000 -0.280 0.000 0.816 237 A HN 0.521 nan 8.150 nan 0.000 0.444 238 Y N 0.071 120.066 120.300 -0.508 0.000 2.165 238 Y HA -0.183 4.371 4.550 0.006 0.000 0.286 238 Y C 2.375 177.972 175.900 -0.506 0.000 1.155 238 Y CA 1.104 58.858 58.100 -0.576 0.000 1.164 238 Y CB -0.921 37.103 38.460 -0.726 0.000 0.978 238 Y HN 0.552 nan 8.280 nan 0.000 0.513 239 E N -0.482 119.501 120.200 -0.361 0.000 2.051 239 E HA -0.103 4.250 4.350 0.006 0.000 0.189 239 E C 1.069 177.524 176.600 -0.242 0.000 0.979 239 E CA 1.769 58.053 56.400 -0.194 0.000 0.803 239 E CB 0.148 29.733 29.700 -0.191 0.000 0.761 239 E HN 0.469 nan 8.360 nan 0.000 0.451 240 T N -2.177 112.107 114.554 -0.449 0.000 3.262 240 T HA 0.147 4.501 4.350 0.006 0.000 0.300 240 T C 0.485 174.650 174.700 -0.892 0.000 0.959 240 T CA -0.143 61.457 62.100 -0.833 0.000 0.936 240 T CB 0.348 69.027 68.868 -0.315 0.000 1.169 240 T HN 0.141 nan 8.240 nan 0.000 0.532 241 L N 1.281 121.989 121.223 -0.857 0.000 3.678 241 L HA -0.193 4.151 4.340 0.006 0.000 0.425 241 L C 0.294 176.881 176.870 -0.472 0.000 1.240 241 L CA 1.456 55.770 54.840 -0.876 0.000 0.876 241 L CB -1.769 39.468 42.059 -1.370 0.000 1.766 241 L HN 0.817 nan 8.230 nan 0.000 0.917 242 Q N 0.437 120.058 119.800 -0.298 0.000 2.459 242 Q HA -0.204 4.140 4.340 0.006 0.000 0.322 242 Q C 0.791 176.706 176.000 -0.141 0.000 1.427 242 Q CA 1.723 57.439 55.803 -0.145 0.000 0.861 242 Q CB -1.382 27.308 28.738 -0.080 0.000 1.137 242 Q HN 1.960 nan 8.270 nan 0.000 0.394 243 S N -3.230 112.387 115.700 -0.139 0.000 3.706 243 S HA -0.188 4.286 4.470 0.006 0.000 0.363 243 S C 0.448 175.025 174.600 -0.037 0.000 0.999 243 S CA 0.703 58.872 58.200 -0.051 0.000 1.143 243 S CB -2.152 61.031 63.200 -0.029 0.000 0.902 243 S HN 1.744 nan 8.310 nan 0.000 0.476 244 A N 1.178 123.940 122.820 -0.096 0.000 2.520 244 A HA 0.530 4.853 4.320 0.006 0.000 0.235 244 A C -0.095 177.521 177.584 0.054 0.000 1.065 244 A CA -0.659 51.342 52.037 -0.060 0.000 0.764 244 A CB -0.011 18.902 19.000 -0.146 0.000 1.002 244 A HN 0.384 nan 8.150 nan 0.000 0.502 245 P HA -0.099 nan 4.420 nan 0.000 0.222 245 P C 0.356 177.704 177.300 0.081 0.000 1.147 245 P CA 1.561 64.698 63.100 0.061 0.000 0.790 245 P CB 0.060 31.791 31.700 0.051 0.000 0.780 246 D N -2.780 117.680 120.400 0.100 0.000 2.368 246 D HA -0.080 4.564 4.640 0.006 0.000 0.218 246 D C 1.490 177.869 176.300 0.132 0.000 1.112 246 D CA -0.444 53.616 54.000 0.099 0.000 0.834 246 D CB -1.335 39.522 40.800 0.096 0.000 0.953 246 D HN 0.290 nan 8.370 nan 0.000 0.505 247 W N 1.744 123.013 121.300 -0.052 0.000 2.425 247 W HA -0.003 4.660 4.660 0.005 0.000 0.277 247 W C 1.554 178.068 176.519 -0.008 0.000 1.231 247 W CA 1.259 58.567 57.345 -0.063 0.000 1.248 247 W CB 0.110 29.531 29.460 -0.065 0.000 1.117 247 W HN 0.131 nan 8.180 nan 0.000 0.568 248 G N 0.113 108.878 108.800 -0.058 0.000 2.432 248 G HA2 -0.232 3.732 3.960 0.006 0.000 0.219 248 G HA3 -0.232 3.732 3.960 0.006 0.000 0.219 248 G C 1.343 176.146 174.900 -0.162 0.000 1.135 248 G CA 1.578 46.596 45.100 -0.135 0.000 0.767 248 G HN 0.260 nan 8.290 nan 0.000 0.550 249 T N 0.190 114.679 114.554 -0.108 0.000 2.925 249 T HA 0.065 4.418 4.350 0.006 0.000 0.245 249 T C 2.178 176.824 174.700 -0.090 0.000 1.025 249 T CA 0.647 62.705 62.100 -0.070 0.000 1.149 249 T CB 0.027 68.891 68.868 -0.006 0.000 0.866 249 T HN 0.086 nan 8.240 nan 0.000 0.437 250 E N 1.270 121.411 120.200 -0.099 0.000 2.150 250 E HA -0.003 4.351 4.350 0.006 0.000 0.193 250 E C 2.209 178.657 176.600 -0.254 0.000 0.985 250 E CA 0.802 57.168 56.400 -0.056 0.000 0.814 250 E CB -0.523 29.130 29.700 -0.078 0.000 0.752 250 E HN 0.522 nan 8.360 nan 0.000 0.466 251 G N 1.131 109.401 108.800 -0.882 0.000 3.088 251 G HA2 -0.109 3.855 3.960 0.006 0.000 0.212 251 G HA3 -0.109 3.855 3.960 0.006 0.000 0.212 251 G C 0.473 175.107 174.900 -0.444 0.000 1.173 251 G CA -0.354 43.884 45.100 -1.436 0.000 0.779 251 G HN 0.149 nan 8.290 nan 0.000 0.540 252 E N 0.365 120.435 120.200 -0.217 0.000 2.480 252 E HA 0.326 4.680 4.350 0.006 0.000 0.258 252 E C 1.438 177.990 176.600 -0.080 0.000 0.984 252 E CA 0.566 56.901 56.400 -0.109 0.000 0.930 252 E CB -0.073 29.586 29.700 -0.069 0.000 0.936 252 E HN 0.253 nan 8.360 nan 0.000 0.466 253 G N 3.555 112.301 108.800 -0.090 0.000 2.176 253 G HA2 -0.297 3.667 3.960 0.006 0.000 0.253 253 G HA3 -0.297 3.667 3.960 0.006 0.000 0.253 253 G C -0.565 174.211 174.900 -0.207 0.000 0.979 253 G CA 0.358 45.360 45.100 -0.163 0.000 0.641 253 G HN 0.530 nan 8.290 nan 0.000 0.530 254 Y N -0.504 119.850 120.300 0.090 0.000 2.377 254 Y HA 0.641 5.194 4.550 0.006 0.000 0.339 254 Y C 1.403 177.500 175.900 0.327 0.000 1.011 254 Y CA -0.670 57.555 58.100 0.209 0.000 1.093 254 Y CB 1.372 39.992 38.460 0.268 0.000 1.201 254 Y HN 0.018 nan 8.280 nan 0.000 0.455 255 R N 2.187 123.017 120.500 0.550 0.000 2.115 255 R HA -0.065 4.279 4.340 0.006 0.000 0.230 255 R C -0.746 176.004 176.300 0.750 0.000 1.111 255 R CA 1.341 57.747 56.100 0.510 0.000 0.976 255 R CB 0.223 30.733 30.300 0.350 0.000 0.870 255 R HN 0.737 nan 8.270 nan 0.000 0.445 256 W N -3.660 117.957 121.300 0.529 0.000 2.989 256 W HA 0.157 4.821 4.660 0.007 0.000 0.344 256 W C -0.327 176.358 176.519 0.277 0.000 1.233 256 W CA -2.243 55.334 57.345 0.387 0.000 1.187 256 W CB -0.735 28.806 29.460 0.135 0.000 1.443 256 W HN -0.186 nan 8.180 nan 0.000 0.573 257 F N 2.304 122.164 119.950 -0.150 0.000 2.161 257 F HA -0.158 4.373 4.527 0.005 0.000 0.300 257 F C 1.873 177.437 175.800 -0.394 0.000 1.089 257 F CA 2.119 59.773 58.000 -0.578 0.000 1.282 257 F CB 0.027 38.447 39.000 -0.967 0.000 1.010 257 F HN 0.146 nan 8.300 nan 0.000 0.485 258 I N 0.653 120.718 120.570 -0.841 0.000 2.194 258 I HA -0.334 3.839 4.170 0.006 0.000 0.246 258 I C 2.019 177.782 176.117 -0.590 0.000 1.093 258 I CA 1.684 62.416 61.300 -0.947 0.000 1.355 258 I CB -1.410 35.612 38.000 -1.629 0.000 1.046 258 I HN 0.177 nan 8.210 nan 0.000 0.413 259 D N -0.392 119.782 120.400 -0.377 0.000 2.117 259 D HA -0.221 4.422 4.640 0.006 0.000 0.198 259 D C 2.100 178.072 176.300 -0.545 0.000 0.982 259 D CA 1.072 54.877 54.000 -0.324 0.000 0.828 259 D CB -0.482 40.266 40.800 -0.087 0.000 0.967 259 D HN 0.408 nan 8.370 nan 0.000 0.464 260 Y N 0.210 120.050 120.300 -0.768 0.000 2.128 260 Y HA -0.346 4.207 4.550 0.005 0.000 0.284 260 Y C 2.377 177.867 175.900 -0.683 0.000 1.154 260 Y CA 1.614 59.063 58.100 -1.084 0.000 1.149 260 Y CB -0.468 37.534 38.460 -0.762 0.000 0.976 260 Y HN -0.029 nan 8.280 nan 0.000 0.505 261 Y N 0.335 120.171 120.300 -0.773 0.000 2.145 261 Y HA -0.270 4.284 4.550 0.006 0.000 0.286 261 Y C 2.114 177.782 175.900 -0.387 0.000 1.145 261 Y CA 2.045 59.769 58.100 -0.627 0.000 1.148 261 Y CB -0.600 37.400 38.460 -0.767 0.000 0.981 261 Y HN 0.173 nan 8.280 nan 0.000 0.507 262 L N -0.197 120.885 121.223 -0.235 0.000 2.017 262 L HA -0.229 4.115 4.340 0.006 0.000 0.208 262 L C 2.247 179.036 176.870 -0.136 0.000 1.073 262 L CA 1.867 56.653 54.840 -0.089 0.000 0.745 262 L CB -0.659 41.446 42.059 0.075 0.000 0.894 262 L HN 0.211 nan 8.230 nan 0.000 0.432 263 D N -0.182 120.098 120.400 -0.200 0.000 2.097 263 D HA -0.174 4.470 4.640 0.006 0.000 0.195 263 D C 2.158 178.298 176.300 -0.267 0.000 0.989 263 D CA 1.165 55.097 54.000 -0.113 0.000 0.827 263 D CB 0.193 40.995 40.800 0.004 0.000 0.966 263 D HN -0.039 nan 8.370 nan 0.000 0.456 264 K N -0.198 119.931 120.400 -0.451 0.000 2.097 264 K HA -0.032 4.292 4.320 0.006 0.000 0.205 264 K C 2.021 178.406 176.600 -0.359 0.000 1.050 264 K CA 0.602 56.623 56.287 -0.443 0.000 0.938 264 K CB -0.346 31.765 32.500 -0.648 0.000 0.718 264 K HN 0.313 nan 8.250 nan 0.000 0.442 265 M N 0.851 120.203 119.600 -0.413 0.000 2.175 265 M HA -0.080 4.404 4.480 0.006 0.000 0.264 265 M C 2.099 178.214 176.300 -0.308 0.000 1.063 265 M CA 1.299 56.411 55.300 -0.314 0.000 1.119 265 M CB -0.709 31.685 32.600 -0.344 0.000 1.377 265 M HN 0.092 nan 8.290 nan 0.000 0.415 266 K N 0.731 120.801 120.400 -0.549 0.000 2.057 266 K HA -0.194 4.130 4.320 0.006 0.000 0.207 266 K C 2.140 178.466 176.600 -0.456 0.000 1.049 266 K CA 1.490 57.202 56.287 -0.960 0.000 0.931 266 K CB -0.021 31.881 32.500 -0.998 0.000 0.714 266 K HN 0.181 nan 8.250 nan 0.000 0.440 267 K N 0.157 120.378 120.400 -0.299 0.000 2.032 267 K HA -0.158 4.166 4.320 0.006 0.000 0.209 267 K C 1.977 178.485 176.600 -0.154 0.000 1.048 267 K CA 1.435 57.610 56.287 -0.187 0.000 0.927 267 K CB -0.259 32.155 32.500 -0.144 0.000 0.712 267 K HN 0.231 nan 8.250 nan 0.000 0.441 268 A N 0.614 123.339 122.820 -0.157 0.000 1.902 268 A HA -0.128 4.196 4.320 0.006 0.000 0.217 268 A C 2.181 179.712 177.584 -0.089 0.000 1.181 268 A CA 2.049 54.023 52.037 -0.105 0.000 0.623 268 A CB -0.626 18.316 19.000 -0.096 0.000 0.818 268 A HN 0.402 nan 8.150 nan 0.000 0.443 269 S N 0.169 115.801 115.700 -0.112 0.000 2.368 269 S HA -0.142 4.332 4.470 0.006 0.000 0.225 269 S C 1.593 176.151 174.600 -0.070 0.000 1.030 269 S CA 1.384 59.545 58.200 -0.065 0.000 0.999 269 S CB -0.417 62.765 63.200 -0.029 0.000 0.844 269 S HN 0.598 nan 8.310 nan 0.000 0.459 270 D N 1.240 121.573 120.400 -0.112 0.000 2.144 270 D HA -0.077 4.567 4.640 0.006 0.000 0.199 270 D C 1.949 178.215 176.300 -0.057 0.000 0.984 270 D CA 0.949 54.899 54.000 -0.084 0.000 0.834 270 D CB -0.248 40.489 40.800 -0.106 0.000 0.955 270 D HN 0.528 nan 8.370 nan 0.000 0.465 271 E N 0.069 120.235 120.200 -0.057 0.000 2.107 271 E HA -0.154 4.199 4.350 0.006 0.000 0.191 271 E C 1.810 178.393 176.600 -0.028 0.000 0.982 271 E CA 0.733 57.110 56.400 -0.038 0.000 0.809 271 E CB 0.109 29.787 29.700 -0.037 0.000 0.756 271 E HN 0.115 nan 8.360 nan 0.000 0.459 272 E N -0.107 120.075 120.200 -0.029 0.000 2.158 272 E HA -0.060 4.293 4.350 0.006 0.000 0.191 272 E C 1.088 177.677 176.600 -0.017 0.000 0.982 272 E CA 1.141 57.529 56.400 -0.020 0.000 0.823 272 E CB 0.166 29.856 29.700 -0.018 0.000 0.766 272 E HN 0.257 nan 8.360 nan 0.000 0.468 273 G N 0.408 109.197 108.800 -0.019 0.000 2.131 273 G HA2 -0.262 3.702 3.960 0.006 0.000 0.223 273 G HA3 -0.262 3.702 3.960 0.006 0.000 0.223 273 G C -0.132 174.762 174.900 -0.009 0.000 0.990 273 G CA 0.397 45.488 45.100 -0.014 0.000 0.671 273 G HN 0.505 nan 8.290 nan 0.000 0.521 274 K N -1.426 118.970 120.400 -0.006 0.000 2.575 274 K HA 0.643 4.967 4.320 0.006 0.000 0.279 274 K C -0.305 176.309 176.600 0.024 0.000 0.969 274 K CA -1.216 55.072 56.287 0.002 0.000 0.868 274 K CB 1.392 33.883 32.500 -0.015 0.000 1.457 274 K HN 0.223 nan 8.250 nan 0.000 0.426 275 R N 1.836 122.360 120.500 0.040 0.000 2.449 275 R HA 0.113 4.457 4.340 0.006 0.000 0.296 275 R C -0.048 176.278 176.300 0.042 0.000 1.047 275 R CA 0.005 56.155 56.100 0.084 0.000 1.018 275 R CB 0.236 30.555 30.300 0.033 0.000 0.962 275 R HN 0.775 nan 8.270 nan 0.000 0.428 276 L N 4.477 125.742 121.223 0.070 0.000 2.638 276 L HA 0.216 4.560 4.340 0.006 0.000 0.232 276 L C -0.149 176.727 176.870 0.009 0.000 1.099 276 L CA -0.176 54.677 54.840 0.023 0.000 0.883 276 L CB 0.397 42.458 42.059 0.004 0.000 1.136 276 L HN 0.477 nan 8.230 nan 0.000 0.492 277 L N -0.644 120.584 121.223 0.008 0.000 2.343 277 L HA 0.368 4.712 4.340 0.006 0.000 0.278 277 L C 0.274 177.009 176.870 -0.224 0.000 0.996 277 L CA 0.170 54.964 54.840 -0.076 0.000 0.831 277 L CB 1.175 43.191 42.059 -0.071 0.000 1.232 277 L HN -0.072 nan 8.230 nan 0.000 0.413 278 D N 3.186 123.460 120.400 -0.211 0.000 2.262 278 D HA 0.121 4.765 4.640 0.006 0.000 0.212 278 D C -0.300 175.732 176.300 -0.446 0.000 0.964 278 D CA 0.996 54.808 54.000 -0.313 0.000 0.875 278 D CB 0.986 41.648 40.800 -0.230 0.000 0.996 278 D HN 0.289 nan 8.370 nan 0.000 0.497 279 V N 2.196 121.825 119.914 -0.474 0.000 2.524 279 V HA 0.177 4.301 4.120 0.006 0.000 0.297 279 V C -0.517 175.388 176.094 -0.314 0.000 1.035 279 V CA -0.917 61.041 62.300 -0.570 0.000 0.867 279 V CB 2.496 33.600 31.823 -1.199 0.000 1.004 279 V HN -0.036 nan 8.190 nan 0.000 0.426 280 L N 4.260 125.351 121.223 -0.220 0.000 2.418 280 L HA 0.525 4.868 4.340 0.006 0.000 0.274 280 L C -0.221 176.566 176.870 -0.140 0.000 1.135 280 L CA 0.909 55.668 54.840 -0.135 0.000 0.870 280 L CB 0.516 42.487 42.059 -0.146 0.000 1.154 280 L HN 0.777 nan 8.230 nan 0.000 0.462 281 D N 4.873 125.211 120.400 -0.103 0.000 2.481 281 D HA 0.503 5.146 4.640 0.006 0.000 0.246 281 D C -1.115 175.110 176.300 -0.124 0.000 1.109 281 D CA -0.245 53.751 54.000 -0.007 0.000 0.845 281 D CB 1.659 42.560 40.800 0.169 0.000 1.160 281 D HN 0.384 nan 8.370 nan 0.000 0.534 282 V N 1.226 121.090 119.914 -0.084 0.000 3.102 282 V HA 0.669 4.793 4.120 0.006 0.000 0.312 282 V C -1.058 175.186 176.094 0.250 0.000 1.135 282 V CA -0.788 61.446 62.300 -0.109 0.000 1.022 282 V CB 2.039 33.629 31.823 -0.389 0.000 1.056 282 V HN 0.533 nan 8.190 nan 0.000 0.436 283 H N 1.771 120.975 119.070 0.223 0.000 2.457 283 H HA 0.511 5.071 4.556 0.007 0.000 0.335 283 H C -1.229 174.337 175.328 0.397 0.000 1.115 283 H CA -1.100 55.093 56.048 0.242 0.000 1.219 283 H CB 1.788 31.684 29.762 0.223 0.000 1.471 283 H HN 0.988 nan 8.280 nan 0.000 0.491 284 W N 5.849 127.251 121.300 0.171 0.000 2.563 284 W HA 0.233 4.896 4.660 0.006 0.000 0.301 284 W C -1.865 174.632 176.519 -0.037 0.000 1.006 284 W CA -0.668 56.773 57.345 0.160 0.000 1.382 284 W CB 0.630 30.243 29.460 0.254 0.000 1.262 284 W HN 0.575 nan 8.180 nan 0.000 0.403 285 Y N 6.301 126.506 120.300 -0.159 0.000 2.404 285 Y HA 0.273 4.826 4.550 0.006 0.000 0.344 285 Y C -1.446 174.011 175.900 -0.738 0.000 0.970 285 Y CA -2.221 55.675 58.100 -0.341 0.000 1.180 285 Y CB 0.511 38.857 38.460 -0.190 0.000 1.138 285 Y HN 0.120 nan 8.280 nan 0.000 0.510 286 P HA -0.061 nan 4.420 nan 0.000 0.264 286 P C 0.134 177.120 177.300 -0.523 0.000 1.183 286 P CA 0.233 62.875 63.100 -0.764 0.000 0.763 286 P CB 1.128 32.436 31.700 -0.653 0.000 0.807 287 E N 0.955 120.858 120.200 -0.495 0.000 2.474 287 E HA 0.079 4.433 4.350 0.006 0.000 0.194 287 E C 0.766 177.254 176.600 -0.187 0.000 1.041 287 E CA -0.115 56.104 56.400 -0.301 0.000 0.874 287 E CB 0.164 29.635 29.700 -0.381 0.000 0.914 287 E HN 0.537 nan 8.360 nan 0.000 0.498 288 A N 2.000 124.723 122.820 -0.162 0.000 2.587 288 A HA 0.031 4.355 4.320 0.006 0.000 0.235 288 A C 0.280 177.846 177.584 -0.030 0.000 1.044 288 A CA 0.585 52.593 52.037 -0.049 0.000 0.754 288 A CB 0.091 19.116 19.000 0.042 0.000 0.968 288 A HN 0.067 nan 8.150 nan 0.000 0.509 289 R N 0.825 121.323 120.500 -0.004 0.000 2.778 289 R HA 0.719 5.063 4.340 0.006 0.000 0.277 289 R C 0.069 176.383 176.300 0.023 0.000 0.977 289 R CA -0.117 55.988 56.100 0.008 0.000 0.950 289 R CB 2.486 32.793 30.300 0.012 0.000 1.165 289 R HN 0.955 nan 8.270 nan 0.000 0.474 290 G N -1.222 107.591 108.800 0.021 0.000 2.720 290 G HA2 0.437 4.400 3.960 0.006 0.000 0.295 290 G HA3 0.437 4.400 3.960 0.006 0.000 0.295 290 G C 0.101 175.005 174.900 0.007 0.000 1.437 290 G CA -0.243 44.868 45.100 0.019 0.000 0.886 290 G HN 0.753 nan 8.290 nan 0.000 0.509 291 G N -0.750 108.050 108.800 -0.001 0.000 2.225 291 G HA2 0.237 4.201 3.960 0.006 0.000 0.267 291 G HA3 0.237 4.201 3.960 0.006 0.000 0.267 291 G C 1.561 176.461 174.900 0.001 0.000 1.024 291 G CA 1.443 46.539 45.100 -0.006 0.000 0.784 291 G HN 2.755 nan 8.290 nan 0.000 0.507 292 G N -1.313 107.491 108.800 0.006 0.000 2.136 292 G HA2 0.100 4.064 3.960 0.006 0.000 0.242 292 G HA3 0.100 4.064 3.960 0.006 0.000 0.242 292 G C 0.011 174.921 174.900 0.016 0.000 0.989 292 G CA 1.221 46.328 45.100 0.011 0.000 0.682 292 G HN 2.147 nan 8.290 nan 0.000 0.522 293 E N -1.512 118.698 120.200 0.016 0.000 2.412 293 E HA 0.636 4.990 4.350 0.006 0.000 0.279 293 E C -0.149 176.461 176.600 0.017 0.000 0.984 293 E CA -1.340 55.073 56.400 0.022 0.000 0.788 293 E CB 1.273 30.986 29.700 0.023 0.000 1.277 293 E HN 0.232 nan 8.360 nan 0.000 0.455 294 R N 1.228 121.738 120.500 0.016 0.000 2.679 294 R HA 0.104 4.448 4.340 0.006 0.000 0.268 294 R C 1.296 177.582 176.300 -0.023 0.000 1.044 294 R CA 0.283 56.375 56.100 -0.014 0.000 1.105 294 R CB 0.365 30.653 30.300 -0.020 0.000 0.989 294 R HN 0.788 nan 8.270 nan 0.000 0.447 295 I N 0.454 120.995 120.570 -0.048 0.000 3.111 295 I HA 0.026 4.200 4.170 0.006 0.000 0.272 295 I C 0.423 176.520 176.117 -0.032 0.000 1.268 295 I CA -0.217 61.073 61.300 -0.017 0.000 1.467 295 I CB -0.307 37.703 38.000 0.018 0.000 1.087 295 I HN 0.420 nan 8.210 nan 0.000 0.467 296 C N -1.624 117.593 119.300 -0.138 0.000 2.913 296 C HA 0.726 5.190 4.460 0.006 0.000 0.322 296 C C -0.294 174.630 174.990 -0.110 0.000 1.292 296 C CA -1.137 57.775 59.018 -0.178 0.000 1.649 296 C CB 1.191 28.678 27.740 -0.421 0.000 2.139 296 C HN 0.434 nan 8.230 nan 0.000 0.475 297 F N 1.215 121.186 119.950 0.036 0.000 2.423 297 F HA 0.180 4.711 4.527 0.006 0.000 0.403 297 F C 1.272 177.080 175.800 0.013 0.000 1.142 297 F CA 1.929 59.930 58.000 0.002 0.000 1.321 297 F CB -1.764 37.209 39.000 -0.046 0.000 1.934 297 F HN 2.091 nan 8.300 nan 0.000 0.782 298 G N -0.684 108.237 108.800 0.201 0.000 2.132 298 G HA2 0.195 4.158 3.960 0.006 0.000 0.228 298 G HA3 0.195 4.158 3.960 0.006 0.000 0.228 298 G C 0.374 175.328 174.900 0.090 0.000 1.000 298 G CA 0.059 45.233 45.100 0.122 0.000 0.693 298 G HN 1.913 nan 8.290 nan 0.000 0.515 299 A N -0.116 122.756 122.820 0.087 0.000 2.425 299 A HA 0.533 4.857 4.320 0.006 0.000 0.249 299 A C 0.352 177.962 177.584 0.043 0.000 1.084 299 A CA 0.422 52.491 52.037 0.054 0.000 0.781 299 A CB 0.534 19.560 19.000 0.044 0.000 1.019 299 A HN 0.443 nan 8.150 nan 0.000 0.490 300 D N 2.577 122.991 120.400 0.023 0.000 2.313 300 D HA 0.298 4.942 4.640 0.006 0.000 0.239 300 D C -1.557 174.731 176.300 -0.020 0.000 1.142 300 D CA -1.972 52.037 54.000 0.015 0.000 0.847 300 D CB 1.258 42.067 40.800 0.014 0.000 1.082 300 D HN 0.202 nan 8.370 nan 0.000 0.480 301 P HA -0.031 nan 4.420 nan 0.000 0.234 301 P C 0.757 177.991 177.300 -0.110 0.000 1.167 301 P CA 0.401 63.420 63.100 -0.134 0.000 0.763 301 P CB 0.447 32.120 31.700 -0.045 0.000 0.835 302 R N -0.622 119.868 120.500 -0.018 0.000 2.276 302 R HA 0.041 4.385 4.340 0.006 0.000 0.203 302 R C 1.206 177.502 176.300 -0.008 0.000 1.017 302 R CA 0.171 56.279 56.100 0.013 0.000 1.010 302 R CB -0.738 29.580 30.300 0.029 0.000 0.900 302 R HN 0.094 nan 8.270 nan 0.000 0.469 303 N N 1.477 120.157 118.700 -0.032 0.000 2.482 303 N HA -0.007 4.737 4.740 0.006 0.000 0.242 303 N C 0.658 176.132 175.510 -0.060 0.000 1.100 303 N CA 0.041 53.071 53.050 -0.035 0.000 0.946 303 N CB 0.425 38.898 38.487 -0.024 0.000 1.227 303 N HN -0.041 nan 8.380 nan 0.000 0.508 304 I N 2.063 122.583 120.570 -0.083 0.000 2.286 304 I HA -0.189 3.984 4.170 0.006 0.000 0.248 304 I C 1.876 177.886 176.117 -0.179 0.000 1.115 304 I CA 0.999 62.191 61.300 -0.181 0.000 1.392 304 I CB -0.597 37.238 38.000 -0.274 0.000 1.065 304 I HN 0.531 nan 8.210 nan 0.000 0.418 305 E N 0.611 120.744 120.200 -0.112 0.000 2.110 305 E HA -0.148 4.206 4.350 0.006 0.000 0.193 305 E C 2.162 178.746 176.600 -0.027 0.000 0.988 305 E CA 1.603 57.960 56.400 -0.070 0.000 0.804 305 E CB -0.338 29.335 29.700 -0.045 0.000 0.745 305 E HN 0.487 nan 8.360 nan 0.000 0.458 306 T N 2.076 116.617 114.554 -0.021 0.000 2.708 306 T HA -0.105 4.249 4.350 0.006 0.000 0.266 306 T C 1.599 176.316 174.700 0.029 0.000 1.037 306 T CA 1.206 63.309 62.100 0.005 0.000 1.146 306 T CB -0.199 68.668 68.868 -0.003 0.000 0.865 306 T HN 0.085 nan 8.240 nan 0.000 0.435 307 N N 1.297 120.006 118.700 0.015 0.000 2.120 307 N HA -0.045 4.699 4.740 0.006 0.000 0.188 307 N C 1.809 177.429 175.510 0.184 0.000 1.024 307 N CA 1.015 54.126 53.050 0.102 0.000 0.852 307 N CB -0.198 38.386 38.487 0.160 0.000 1.003 307 N HN 0.458 nan 8.380 nan 0.000 0.424 308 K N 0.698 121.162 120.400 0.107 0.000 2.057 308 K HA 0.046 4.370 4.320 0.006 0.000 0.207 308 K C 2.057 178.729 176.600 0.121 0.000 1.049 308 K CA 1.151 57.513 56.287 0.125 0.000 0.931 308 K CB -0.106 32.403 32.500 0.015 0.000 0.714 308 K HN 0.128 nan 8.250 nan 0.000 0.440 309 A N 1.562 124.440 122.820 0.098 0.000 1.930 309 A HA -0.177 4.147 4.320 0.006 0.000 0.217 309 A C 2.086 179.757 177.584 0.145 0.000 1.175 309 A CA 1.338 53.447 52.037 0.120 0.000 0.627 309 A CB -0.441 18.615 19.000 0.094 0.000 0.815 309 A HN 0.228 nan 8.150 nan 0.000 0.443 310 R N -0.241 120.348 120.500 0.148 0.000 2.091 310 R HA -0.089 4.255 4.340 0.006 0.000 0.238 310 R C 1.865 178.286 176.300 0.202 0.000 1.136 310 R CA 1.587 57.805 56.100 0.197 0.000 0.959 310 R CB -0.420 29.995 30.300 0.191 0.000 0.856 310 R HN 0.524 nan 8.270 nan 0.000 0.437 311 L N 0.441 121.763 121.223 0.166 0.000 2.131 311 L HA -0.189 4.155 4.340 0.006 0.000 0.210 311 L C 2.374 179.286 176.870 0.070 0.000 1.092 311 L CA 1.067 55.985 54.840 0.130 0.000 0.759 311 L CB -0.293 41.852 42.059 0.144 0.000 0.903 311 L HN 0.269 nan 8.230 nan 0.000 0.435 312 Q N -0.631 119.190 119.800 0.035 0.000 2.354 312 Q HA 0.080 4.424 4.340 0.006 0.000 0.203 312 Q C 2.396 178.260 176.000 -0.226 0.000 0.933 312 Q CA 1.031 56.739 55.803 -0.158 0.000 0.901 312 Q CB -0.116 28.510 28.738 -0.186 0.000 1.007 312 Q HN 0.447 nan 8.270 nan 0.000 0.495 313 A N 2.107 124.975 122.820 0.080 0.000 1.978 313 A HA -0.127 4.196 4.320 0.006 0.000 0.220 313 A C -0.487 177.276 177.584 0.298 0.000 1.170 313 A CA 1.162 53.351 52.037 0.252 0.000 0.636 313 A CB -1.401 17.816 19.000 0.362 0.000 0.810 313 A HN 0.242 nan 8.150 nan 0.000 0.448 314 P HA -0.143 nan 4.420 nan 0.000 0.221 314 P C 1.248 178.612 177.300 0.107 0.000 1.145 314 P CA 1.039 64.210 63.100 0.118 0.000 0.795 314 P CB -0.125 31.537 31.700 -0.063 0.000 0.775 315 R N -1.281 119.155 120.500 -0.106 0.000 2.152 315 R HA -0.053 4.291 4.340 0.006 0.000 0.232 315 R C 1.881 177.986 176.300 -0.324 0.000 1.117 315 R CA 1.444 57.265 56.100 -0.465 0.000 0.981 315 R CB -1.114 28.740 30.300 -0.743 0.000 0.870 315 R HN 0.195 nan 8.270 nan 0.000 0.451 316 T N 1.411 116.010 114.554 0.074 0.000 2.929 316 T HA -0.066 4.287 4.350 0.006 0.000 0.271 316 T C 1.697 176.411 174.700 0.024 0.000 1.085 316 T CA 0.835 63.027 62.100 0.153 0.000 1.125 316 T CB -0.063 69.011 68.868 0.342 0.000 0.874 316 T HN 0.180 nan 8.240 nan 0.000 0.494 317 L N 0.014 121.252 121.223 0.026 0.000 2.131 317 L HA -0.019 4.325 4.340 0.006 0.000 0.210 317 L C 2.500 179.345 176.870 -0.043 0.000 1.092 317 L CA 1.168 55.995 54.840 -0.021 0.000 0.759 317 L CB -0.286 41.828 42.059 0.092 0.000 0.903 317 L HN 0.619 nan 8.230 nan 0.000 0.435 318 W N -2.621 118.560 121.300 -0.198 0.000 2.926 318 W HA 0.269 4.933 4.660 0.006 0.000 0.221 318 W C -0.149 176.258 176.519 -0.187 0.000 1.030 318 W CA -0.221 56.895 57.345 -0.381 0.000 1.330 318 W CB -0.061 28.897 29.460 -0.838 0.000 0.787 318 W HN -0.102 nan 8.180 nan 0.000 0.736 319 D N 4.422 124.207 120.400 -1.025 0.000 2.359 319 D HA 0.237 4.881 4.640 0.006 0.000 0.230 319 D C -1.213 174.850 176.300 -0.394 0.000 1.118 319 D CA -2.475 50.885 54.000 -1.067 0.000 0.844 319 D CB 2.055 41.855 40.800 -1.668 0.000 1.059 319 D HN -0.221 nan 8.370 nan 0.000 0.493 320 P HA -0.102 nan 4.420 nan 0.000 0.226 320 P C 1.014 178.260 177.300 -0.090 0.000 1.153 320 P CA 0.901 63.944 63.100 -0.095 0.000 0.777 320 P CB -0.039 31.642 31.700 -0.032 0.000 0.794 321 T N -5.687 108.810 114.554 -0.096 0.000 3.100 321 T HA -0.043 4.311 4.350 0.006 0.000 0.253 321 T C 0.375 175.053 174.700 -0.037 0.000 1.118 321 T CA -0.147 61.919 62.100 -0.055 0.000 1.058 321 T CB -0.821 68.032 68.868 -0.026 0.000 0.953 321 T HN -0.059 nan 8.240 nan 0.000 0.515 322 Y N 2.011 122.193 120.300 -0.196 0.000 2.335 322 Y HA 0.561 5.115 4.550 0.006 0.000 0.339 322 Y C -0.800 175.022 175.900 -0.130 0.000 0.987 322 Y CA -2.420 55.579 58.100 -0.168 0.000 1.140 322 Y CB 0.565 38.885 38.460 -0.232 0.000 1.173 322 Y HN 0.065 nan 8.280 nan 0.000 0.486 323 I N 7.246 127.365 120.570 -0.753 0.000 2.390 323 I HA 0.157 4.330 4.170 0.006 0.000 0.283 323 I C -0.015 175.641 176.117 -0.768 0.000 1.016 323 I CA -0.840 60.120 61.300 -0.566 0.000 1.151 323 I CB 0.903 38.702 38.000 -0.337 0.000 1.293 323 I HN 0.709 nan 8.210 nan 0.000 0.458 324 E N 4.191 124.019 120.200 -0.621 0.000 2.392 324 E HA 0.058 4.412 4.350 0.006 0.000 0.256 324 E C -0.530 175.941 176.600 -0.217 0.000 1.145 324 E CA -0.534 55.651 56.400 -0.359 0.000 0.929 324 E CB 1.069 30.744 29.700 -0.042 0.000 0.998 324 E HN 0.355 nan 8.360 nan 0.000 0.442 325 D N 1.298 121.629 120.400 -0.116 0.000 2.453 325 D HA 0.151 4.795 4.640 0.006 0.000 0.223 325 D C -1.302 174.963 176.300 -0.057 0.000 1.183 325 D CA -0.009 53.943 54.000 -0.079 0.000 0.933 325 D CB -0.168 40.608 40.800 -0.040 0.000 1.038 325 D HN 0.543 nan 8.370 nan 0.000 0.513 326 S N 2.921 118.576 115.700 -0.074 0.000 2.611 326 S HA 0.225 4.698 4.470 0.006 0.000 0.268 326 S C 1.028 175.630 174.600 0.003 0.000 1.156 326 S CA -1.015 57.151 58.200 -0.057 0.000 0.817 326 S CB 0.084 63.163 63.200 -0.200 0.000 1.122 326 S HN 0.422 nan 8.310 nan 0.000 0.466 327 W N 0.901 122.214 121.300 0.021 0.000 2.392 327 W HA 0.035 4.698 4.660 0.006 0.000 0.279 327 W C 1.165 177.737 176.519 0.088 0.000 1.225 327 W CA 0.926 58.354 57.345 0.138 0.000 1.233 327 W CB -1.118 28.422 29.460 0.132 0.000 1.122 327 W HN 0.605 nan 8.180 nan 0.000 0.561 328 I N 1.881 122.009 120.570 -0.735 0.000 2.202 328 I HA -0.117 4.057 4.170 0.006 0.000 0.242 328 I C 2.975 178.874 176.117 -0.364 0.000 1.091 328 I CA 1.822 62.622 61.300 -0.832 0.000 1.368 328 I CB -1.323 35.987 38.000 -1.149 0.000 1.058 328 I HN 0.021 nan 8.210 nan 0.000 0.410 329 G N 0.045 108.677 108.800 -0.280 0.000 2.442 329 G HA2 -0.306 3.658 3.960 0.006 0.000 0.219 329 G HA3 -0.306 3.658 3.960 0.006 0.000 0.219 329 G C 1.587 176.375 174.900 -0.186 0.000 1.141 329 G CA 0.814 45.791 45.100 -0.205 0.000 0.763 329 G HN 0.425 nan 8.290 nan 0.000 0.554 330 Q N -1.185 118.510 119.800 -0.175 0.000 2.033 330 Q HA -0.050 4.294 4.340 0.006 0.000 0.196 330 Q C 2.030 177.819 176.000 -0.352 0.000 0.970 330 Q CA 1.132 56.738 55.803 -0.328 0.000 0.828 330 Q CB -0.128 28.349 28.738 -0.435 0.000 0.895 330 Q HN 0.653 nan 8.270 nan 0.000 0.440 331 W N -0.356 120.959 121.300 0.023 0.000 3.107 331 W HA 0.227 4.891 4.660 0.007 0.000 0.293 331 W C 0.608 177.174 176.519 0.078 0.000 1.239 331 W CA -0.386 57.006 57.345 0.078 0.000 1.653 331 W CB 1.041 30.602 29.460 0.167 0.000 1.068 331 W HN -0.118 nan 8.180 nan 0.000 0.615 332 K N 0.507 121.007 120.400 0.165 0.000 2.792 332 K HA 0.200 4.524 4.320 0.006 0.000 0.207 332 K C 0.755 177.411 176.600 0.092 0.000 1.103 332 K CA -0.183 56.199 56.287 0.159 0.000 1.048 332 K CB 0.393 32.777 32.500 -0.193 0.000 0.777 332 K HN 0.163 nan 8.250 nan 0.000 0.468 333 K N 0.689 121.100 120.400 0.018 0.000 2.211 333 K HA -0.144 4.180 4.320 0.006 0.000 0.204 333 K C 0.711 177.273 176.600 -0.064 0.000 1.047 333 K CA 1.306 57.568 56.287 -0.041 0.000 0.935 333 K CB 0.146 32.602 32.500 -0.072 0.000 0.728 333 K HN 0.083 nan 8.250 nan 0.000 0.452 334 D N -0.213 120.121 120.400 -0.111 0.000 2.351 334 D HA -0.112 4.532 4.640 0.006 0.000 0.216 334 D C 0.710 176.676 176.300 -0.557 0.000 0.968 334 D CA 1.026 54.818 54.000 -0.348 0.000 0.899 334 D CB 0.031 40.536 40.800 -0.490 0.000 0.907 334 D HN 0.196 nan 8.370 nan 0.000 0.514 335 F N -0.315 119.592 119.950 -0.072 0.000 2.661 335 F HA 0.282 4.813 4.527 0.006 0.000 0.306 335 F C 0.631 176.440 175.800 0.015 0.000 1.094 335 F CA -0.216 57.730 58.000 -0.089 0.000 1.254 335 F CB 0.454 39.490 39.000 0.061 0.000 1.040 335 F HN -0.256 nan 8.300 nan 0.000 0.562 336 L N 2.123 123.400 121.223 0.090 0.000 2.334 336 L HA 0.497 4.841 4.340 0.006 0.000 0.273 336 L C -2.227 174.641 176.870 -0.003 0.000 1.013 336 L CA -2.148 52.723 54.840 0.052 0.000 0.816 336 L CB 1.590 43.653 42.059 0.007 0.000 1.278 336 L HN -0.242 nan 8.230 nan 0.000 0.431 337 P HA 0.085 nan 4.420 nan 0.000 0.274 337 P C 0.517 177.830 177.300 0.022 0.000 1.231 337 P CA -0.351 62.736 63.100 -0.020 0.000 0.790 337 P CB 1.636 33.287 31.700 -0.082 0.000 0.951 338 I N 2.225 122.785 120.570 -0.017 0.000 2.286 338 I HA -0.165 4.009 4.170 0.006 0.000 0.245 338 I C 2.116 178.245 176.117 0.019 0.000 1.104 338 I CA 1.220 62.527 61.300 0.012 0.000 1.397 338 I CB -0.619 37.204 38.000 -0.294 0.000 1.072 338 I HN 0.263 nan 8.210 nan 0.000 0.417 339 L N 0.674 121.865 121.223 -0.054 0.000 2.027 339 L HA -0.097 4.247 4.340 0.006 0.000 0.206 339 L C -0.256 176.651 176.870 0.062 0.000 1.074 339 L CA 1.275 56.110 54.840 -0.009 0.000 0.745 339 L CB -2.212 39.844 42.059 -0.005 0.000 0.898 339 L HN 0.184 nan 8.230 nan 0.000 0.433 340 P HA -0.113 nan 4.420 nan 0.000 0.218 340 P C 1.151 178.533 177.300 0.137 0.000 1.149 340 P CA 1.211 64.373 63.100 0.103 0.000 0.817 340 P CB -0.064 31.687 31.700 0.085 0.000 0.785 341 N N -0.609 118.191 118.700 0.167 0.000 2.120 341 N HA -0.089 4.655 4.740 0.006 0.000 0.188 341 N C 1.727 177.484 175.510 0.411 0.000 1.024 341 N CA 1.132 54.340 53.050 0.262 0.000 0.852 341 N CB -0.544 38.103 38.487 0.266 0.000 1.003 341 N HN 0.174 nan 8.380 nan 0.000 0.424 342 L N 1.069 122.501 121.223 0.348 0.000 2.017 342 L HA -0.134 4.210 4.340 0.006 0.000 0.208 342 L C 2.367 179.330 176.870 0.155 0.000 1.073 342 L CA 0.882 55.861 54.840 0.231 0.000 0.745 342 L CB -0.439 41.645 42.059 0.041 0.000 0.894 342 L HN 0.120 nan 8.230 nan 0.000 0.432 343 L N -0.636 120.661 121.223 0.124 0.000 2.093 343 L HA -0.207 4.137 4.340 0.006 0.000 0.208 343 L C 2.169 179.112 176.870 0.122 0.000 1.085 343 L CA 0.914 55.811 54.840 0.095 0.000 0.755 343 L CB -0.579 41.534 42.059 0.090 0.000 0.904 343 L HN 0.254 nan 8.230 nan 0.000 0.435 344 D N -0.527 119.967 120.400 0.156 0.000 2.144 344 D HA -0.136 4.508 4.640 0.006 0.000 0.199 344 D C 2.422 178.844 176.300 0.205 0.000 0.984 344 D CA 1.178 55.271 54.000 0.154 0.000 0.834 344 D CB -0.019 40.869 40.800 0.148 0.000 0.955 344 D HN 0.105 nan 8.370 nan 0.000 0.465 345 S N 0.176 116.059 115.700 0.305 0.000 2.368 345 S HA -0.088 4.386 4.470 0.006 0.000 0.225 345 S C 2.159 176.942 174.600 0.306 0.000 1.030 345 S CA 0.444 58.887 58.200 0.406 0.000 0.999 345 S CB -0.133 63.363 63.200 0.493 0.000 0.844 345 S HN 0.258 nan 8.310 nan 0.000 0.459 346 I N 1.569 122.249 120.570 0.183 0.000 2.163 346 I HA -0.237 3.937 4.170 0.006 0.000 0.243 346 I C 2.487 178.676 176.117 0.120 0.000 1.085 346 I CA 1.392 62.767 61.300 0.125 0.000 1.347 346 I CB -0.396 37.627 38.000 0.038 0.000 1.044 346 I HN 0.343 nan 8.210 nan 0.000 0.408 347 E N 0.574 120.830 120.200 0.093 0.000 2.110 347 E HA -0.238 4.116 4.350 0.006 0.000 0.193 347 E C 2.143 178.758 176.600 0.024 0.000 0.988 347 E CA 1.134 57.567 56.400 0.055 0.000 0.804 347 E CB 0.002 29.730 29.700 0.047 0.000 0.745 347 E HN 0.467 nan 8.360 nan 0.000 0.458 348 K N -0.579 119.826 120.400 0.008 0.000 2.137 348 K HA -0.050 4.274 4.320 0.006 0.000 0.202 348 K C 1.378 177.786 176.600 -0.320 0.000 1.052 348 K CA 0.993 57.164 56.287 -0.193 0.000 0.961 348 K CB 0.168 32.497 32.500 -0.284 0.000 0.741 348 K HN 0.164 nan 8.250 nan 0.000 0.452 349 Y N -2.368 117.997 120.300 0.108 0.000 2.535 349 Y HA 0.143 4.697 4.550 0.007 0.000 0.264 349 Y C 0.143 176.104 175.900 0.101 0.000 1.087 349 Y CA -0.269 57.887 58.100 0.093 0.000 1.285 349 Y CB 0.867 39.396 38.460 0.115 0.000 1.200 349 Y HN -0.056 nan 8.280 nan 0.000 0.514 350 Y N 1.579 121.939 120.300 0.100 0.000 2.542 350 Y HA 0.311 4.864 4.550 0.006 0.000 0.316 350 Y C -2.976 172.920 175.900 -0.007 0.000 1.107 350 Y CA -2.831 55.281 58.100 0.021 0.000 1.233 350 Y CB 0.817 39.267 38.460 -0.018 0.000 1.111 350 Y HN -0.124 nan 8.280 nan 0.000 0.613 351 P HA 0.101 nan 4.420 nan 0.000 0.265 351 P C 0.779 178.094 177.300 0.025 0.000 1.187 351 P CA 2.428 65.585 63.100 0.095 0.000 0.766 351 P CB 0.865 32.608 31.700 0.071 0.000 0.820 352 G N 1.180 109.946 108.800 -0.057 0.000 2.217 352 G HA2 -0.220 3.743 3.960 0.006 0.000 0.246 352 G HA3 -0.220 3.743 3.960 0.006 0.000 0.246 352 G C 0.296 175.047 174.900 -0.248 0.000 0.990 352 G CA 0.133 45.160 45.100 -0.122 0.000 0.627 352 G HN 0.623 nan 8.290 nan 0.000 0.522 353 T N 2.278 116.635 114.554 -0.329 0.000 2.916 353 T HA 0.455 4.809 4.350 0.006 0.000 0.303 353 T C 0.747 175.270 174.700 -0.295 0.000 1.025 353 T CA 0.428 62.281 62.100 -0.411 0.000 1.142 353 T CB 1.270 69.868 68.868 -0.449 0.000 0.947 353 T HN 0.464 nan 8.240 nan 0.000 0.544 354 K N 1.129 121.311 120.400 -0.363 0.000 2.127 354 K HA 0.627 4.951 4.320 0.006 0.000 0.240 354 K C -0.704 175.750 176.600 -0.245 0.000 1.024 354 K CA -0.876 55.209 56.287 -0.337 0.000 0.918 354 K CB 0.557 32.685 32.500 -0.621 0.000 1.108 354 K HN 0.250 nan 8.250 nan 0.000 0.485 355 L N 0.463 121.597 121.223 -0.148 0.000 2.385 355 L HA 0.619 4.963 4.340 0.006 0.000 0.273 355 L C -1.632 175.185 176.870 -0.088 0.000 0.990 355 L CA -0.184 54.579 54.840 -0.127 0.000 0.821 355 L CB 1.676 43.669 42.059 -0.110 0.000 1.279 355 L HN 0.744 nan 8.230 nan 0.000 0.412 356 A N 5.402 128.174 122.820 -0.080 0.000 2.414 356 A HA 0.824 5.148 4.320 0.006 0.000 0.306 356 A C -1.302 176.257 177.584 -0.042 0.000 1.054 356 A CA -0.517 51.506 52.037 -0.023 0.000 0.724 356 A CB 1.311 20.431 19.000 0.199 0.000 1.267 356 A HN 0.504 nan 8.150 nan 0.000 0.418 357 I N 3.452 123.959 120.570 -0.105 0.000 2.412 357 I HA 0.191 4.365 4.170 0.006 0.000 0.279 357 I C 1.328 177.573 176.117 0.213 0.000 1.063 357 I CA -0.002 61.309 61.300 0.019 0.000 1.193 357 I CB 0.029 37.931 38.000 -0.162 0.000 1.370 357 I HN 0.803 nan 8.210 nan 0.000 0.479 358 T N 1.073 115.801 114.554 0.290 0.000 3.081 358 T HA 0.269 4.623 4.350 0.006 0.000 0.250 358 T C 0.511 175.295 174.700 0.139 0.000 1.100 358 T CA 0.230 62.485 62.100 0.259 0.000 1.038 358 T CB 0.316 69.359 68.868 0.290 0.000 0.962 358 T HN 0.525 nan 8.240 nan 0.000 0.516 359 E N 0.289 120.520 120.200 0.051 0.000 2.343 359 E HA 0.567 4.920 4.350 0.006 0.000 0.278 359 E C -1.750 174.785 176.600 -0.108 0.000 0.910 359 E CA -1.205 55.100 56.400 -0.158 0.000 0.757 359 E CB 2.321 31.694 29.700 -0.545 0.000 1.218 359 E HN 0.533 nan 8.360 nan 0.000 0.435 360 Y N -0.665 119.493 120.300 -0.237 0.000 2.702 360 Y HA 0.690 5.244 4.550 0.006 0.000 0.336 360 Y C -1.968 173.971 175.900 0.065 0.000 1.203 360 Y CA -1.130 56.829 58.100 -0.235 0.000 1.072 360 Y CB 1.802 40.450 38.460 0.313 0.000 1.327 360 Y HN 0.390 nan 8.280 nan 0.000 0.456 361 D N 0.687 121.261 120.400 0.289 0.000 2.614 361 D HA 0.194 4.838 4.640 0.006 0.000 0.203 361 D C -1.618 174.907 176.300 0.376 0.000 1.312 361 D CA -0.537 53.765 54.000 0.503 0.000 0.889 361 D CB 0.736 41.795 40.800 0.431 0.000 1.615 361 D HN 0.605 nan 8.370 nan 0.000 0.567 362 Y N 2.663 123.209 120.300 0.410 0.000 2.490 362 Y HA 0.424 4.978 4.550 0.006 0.000 0.281 362 Y C 1.728 177.746 175.900 0.196 0.000 1.174 362 Y CA 0.939 59.195 58.100 0.260 0.000 1.295 362 Y CB 0.182 38.792 38.460 0.250 0.000 1.062 362 Y HN 0.709 nan 8.280 nan 0.000 0.522 363 G N -0.419 108.569 108.800 0.313 0.000 2.782 363 G HA2 0.056 4.020 3.960 0.006 0.000 0.228 363 G HA3 0.056 4.020 3.960 0.006 0.000 0.228 363 G C 0.697 175.745 174.900 0.248 0.000 1.372 363 G CA -0.306 44.934 45.100 0.234 0.000 0.862 363 G HN 1.028 nan 8.290 nan 0.000 0.547 364 G N -1.502 107.414 108.800 0.194 0.000 2.283 364 G HA2 0.131 4.095 3.960 0.006 0.000 0.280 364 G HA3 0.131 4.095 3.960 0.006 0.000 0.280 364 G C 1.833 176.880 174.900 0.245 0.000 1.029 364 G CA 1.398 46.613 45.100 0.193 0.000 0.840 364 G HN 2.404 nan 8.290 nan 0.000 0.505 365 G N 0.536 109.486 108.800 0.250 0.000 2.534 365 G HA2 -0.035 3.929 3.960 0.006 0.000 0.217 365 G HA3 -0.035 3.929 3.960 0.006 0.000 0.217 365 G C 1.245 176.295 174.900 0.249 0.000 1.128 365 G CA 1.144 46.388 45.100 0.239 0.000 0.784 365 G HN 0.965 nan 8.290 nan 0.000 0.542 366 N N -0.825 118.037 118.700 0.269 0.000 2.251 366 N HA 0.051 4.795 4.740 0.006 0.000 0.217 366 N C -0.132 175.624 175.510 0.409 0.000 1.124 366 N CA -0.403 52.837 53.050 0.316 0.000 0.843 366 N CB -0.302 38.317 38.487 0.219 0.000 1.024 366 N HN 0.371 nan 8.380 nan 0.000 0.501 367 H N -0.212 118.957 119.070 0.165 0.000 2.747 367 H HA 0.235 4.794 4.556 0.006 0.000 0.371 367 H C 0.470 175.478 175.328 -0.534 0.000 1.161 367 H CA -0.757 55.227 56.048 -0.107 0.000 1.167 367 H CB 2.356 32.117 29.762 -0.002 0.000 1.732 367 H HN -0.092 nan 8.280 nan 0.000 0.544 368 I N 3.093 122.890 120.570 -1.289 0.000 2.248 368 I HA -0.260 3.914 4.170 0.006 0.000 0.248 368 I C 2.354 178.314 176.117 -0.262 0.000 1.107 368 I CA 2.517 63.208 61.300 -1.016 0.000 1.373 368 I CB -0.548 37.014 38.000 -0.731 0.000 1.055 368 I HN 0.799 nan 8.210 nan 0.000 0.418 369 T N -2.473 112.114 114.554 0.055 0.000 2.915 369 T HA -0.002 4.352 4.350 0.006 0.000 0.269 369 T C 2.057 176.880 174.700 0.205 0.000 1.071 369 T CA 0.826 63.051 62.100 0.209 0.000 1.132 369 T CB -1.391 67.681 68.868 0.340 0.000 0.878 369 T HN 0.395 nan 8.240 nan 0.000 0.479 370 G N 1.017 109.947 108.800 0.216 0.000 2.422 370 G HA2 0.149 4.113 3.960 0.006 0.000 0.218 370 G HA3 0.149 4.113 3.960 0.006 0.000 0.218 370 G C 1.625 176.644 174.900 0.199 0.000 1.140 370 G CA 0.521 45.753 45.100 0.221 0.000 0.775 370 G HN 0.632 nan 8.290 nan 0.000 0.545 371 G N 0.976 109.906 108.800 0.216 0.000 2.394 371 G HA2 -0.088 3.876 3.960 0.006 0.000 0.215 371 G HA3 -0.088 3.876 3.960 0.006 0.000 0.215 371 G C 1.747 176.902 174.900 0.425 0.000 1.165 371 G CA 0.642 45.930 45.100 0.313 0.000 0.784 371 G HN 0.421 nan 8.290 nan 0.000 0.535 372 I N 1.397 122.161 120.570 0.323 0.000 2.202 372 I HA -0.150 4.023 4.170 0.006 0.000 0.242 372 I C 3.300 179.496 176.117 0.131 0.000 1.091 372 I CA 0.962 62.377 61.300 0.193 0.000 1.368 372 I CB -0.227 37.828 38.000 0.093 0.000 1.058 372 I HN 0.235 nan 8.210 nan 0.000 0.410 373 A N 0.276 123.165 122.820 0.115 0.000 1.908 373 A HA -0.306 4.018 4.320 0.006 0.000 0.218 373 A C 2.240 179.778 177.584 -0.078 0.000 1.181 373 A CA 2.097 54.148 52.037 0.024 0.000 0.627 373 A CB -0.679 18.381 19.000 0.100 0.000 0.818 373 A HN 0.434 nan 8.150 nan 0.000 0.445 374 Q N -0.008 119.810 119.800 0.030 0.000 2.061 374 Q HA -0.081 4.263 4.340 0.006 0.000 0.204 374 Q C 2.041 178.020 176.000 -0.034 0.000 0.984 374 Q CA 2.442 58.244 55.803 -0.002 0.000 0.846 374 Q CB -0.661 28.106 28.738 0.049 0.000 0.902 374 Q HN 0.551 nan 8.270 nan 0.000 0.421 375 A N 0.282 123.173 122.820 0.117 0.000 1.933 375 A HA -0.203 4.121 4.320 0.006 0.000 0.218 375 A C 2.008 179.615 177.584 0.038 0.000 1.175 375 A CA 1.797 53.960 52.037 0.211 0.000 0.628 375 A CB -0.903 18.277 19.000 0.300 0.000 0.814 375 A HN 0.545 nan 8.150 nan 0.000 0.444 376 D N -0.215 120.178 120.400 -0.012 0.000 2.097 376 D HA -0.109 4.534 4.640 0.006 0.000 0.197 376 D C 2.023 178.139 176.300 -0.307 0.000 0.984 376 D CA 1.528 55.512 54.000 -0.026 0.000 0.826 376 D CB -0.230 40.590 40.800 0.034 0.000 0.973 376 D HN 0.148 nan 8.370 nan 0.000 0.460 377 V N 0.997 120.632 119.914 -0.465 0.000 2.287 377 V HA -0.251 3.873 4.120 0.006 0.000 0.248 377 V C 2.781 178.253 176.094 -1.038 0.000 1.053 377 V CA 1.301 63.104 62.300 -0.829 0.000 1.027 377 V CB -0.499 30.730 31.823 -0.990 0.000 0.646 377 V HN 0.271 nan 8.190 nan 0.000 0.447 378 L N 0.177 120.932 121.223 -0.779 0.000 2.083 378 L HA -0.082 4.262 4.340 0.006 0.000 0.209 378 L C 2.642 179.028 176.870 -0.808 0.000 1.083 378 L CA 1.623 55.998 54.840 -0.776 0.000 0.752 378 L CB -1.156 40.404 42.059 -0.832 0.000 0.899 378 L HN 0.477 nan 8.230 nan 0.000 0.433 379 G N 0.434 108.698 108.800 -0.894 0.000 2.418 379 G HA2 -0.223 3.740 3.960 0.006 0.000 0.217 379 G HA3 -0.223 3.740 3.960 0.006 0.000 0.217 379 G C 1.584 175.904 174.900 -0.967 0.000 1.158 379 G CA 0.726 45.038 45.100 -1.313 0.000 0.771 379 G HN 0.271 nan 8.290 nan 0.000 0.545 380 I N 0.015 120.192 120.570 -0.655 0.000 2.179 380 I HA -0.117 4.057 4.170 0.006 0.000 0.242 380 I C 2.474 178.652 176.117 0.103 0.000 1.088 380 I CA 0.730 61.963 61.300 -0.112 0.000 1.357 380 I CB -0.271 37.686 38.000 -0.072 0.000 1.051 380 I HN 0.007 nan 8.210 nan 0.000 0.409 381 F N 1.195 121.033 119.950 -0.187 0.000 2.120 381 F HA -0.173 4.358 4.527 0.007 0.000 0.300 381 F C 2.542 178.249 175.800 -0.154 0.000 1.095 381 F CA 1.290 59.187 58.000 -0.171 0.000 1.249 381 F CB -1.843 36.989 39.000 -0.280 0.000 0.995 381 F HN 0.064 nan 8.300 nan 0.000 0.480 382 G N -0.719 108.064 108.800 -0.028 0.000 2.404 382 G HA2 -0.276 3.687 3.960 0.006 0.000 0.215 382 G HA3 -0.276 3.687 3.960 0.006 0.000 0.215 382 G C 1.778 176.670 174.900 -0.013 0.000 1.174 382 G CA 0.828 45.908 45.100 -0.032 0.000 0.780 382 G HN 0.337 nan 8.290 nan 0.000 0.537 383 K N -0.676 119.690 120.400 -0.056 0.000 2.097 383 K HA -0.054 4.270 4.320 0.006 0.000 0.205 383 K C 1.792 178.196 176.600 -0.327 0.000 1.050 383 K CA 0.975 57.143 56.287 -0.198 0.000 0.938 383 K CB -0.218 32.109 32.500 -0.289 0.000 0.718 383 K HN 0.432 nan 8.250 nan 0.000 0.442 384 Y N -0.656 119.654 120.300 0.016 0.000 2.466 384 Y HA 0.232 4.785 4.550 0.006 0.000 0.272 384 Y C 1.129 177.044 175.900 0.026 0.000 1.169 384 Y CA 0.397 58.518 58.100 0.036 0.000 1.285 384 Y CB 1.134 39.636 38.460 0.070 0.000 1.078 384 Y HN 0.332 nan 8.280 nan 0.000 0.523 385 G N 0.104 108.952 108.800 0.079 0.000 2.130 385 G HA2 -0.242 3.722 3.960 0.006 0.000 0.216 385 G HA3 -0.242 3.722 3.960 0.006 0.000 0.216 385 G C -0.160 174.758 174.900 0.029 0.000 0.999 385 G CA -0.065 45.061 45.100 0.044 0.000 0.686 385 G HN 0.079 nan 8.290 nan 0.000 0.515 386 V N 0.394 120.309 119.914 0.002 0.000 2.740 386 V HA 0.211 4.335 4.120 0.006 0.000 0.303 386 V C 1.447 177.516 176.094 -0.042 0.000 1.054 386 V CA 0.783 63.028 62.300 -0.093 0.000 1.106 386 V CB 1.045 32.675 31.823 -0.322 0.000 0.957 386 V HN 0.388 nan 8.190 nan 0.000 0.486 387 Y N 4.960 125.165 120.300 -0.158 0.000 2.301 387 Y HA 0.371 4.925 4.550 0.006 0.000 0.295 387 Y C 0.438 176.299 175.900 -0.065 0.000 1.119 387 Y CA 0.868 58.909 58.100 -0.098 0.000 1.162 387 Y CB 0.459 38.857 38.460 -0.103 0.000 1.046 387 Y HN 0.468 nan 8.280 nan 0.000 0.538 388 L N 0.368 121.487 121.223 -0.173 0.000 2.472 388 L HA 0.770 5.114 4.340 0.006 0.000 0.260 388 L C -1.811 174.970 176.870 -0.149 0.000 0.963 388 L CA -0.608 54.096 54.840 -0.227 0.000 0.829 388 L CB 2.005 43.914 42.059 -0.250 0.000 1.348 388 L HN -0.006 nan 8.230 nan 0.000 0.408 389 A N 1.429 124.202 122.820 -0.077 0.000 2.549 389 A HA 0.829 5.153 4.320 0.006 0.000 0.297 389 A C -1.075 176.665 177.584 0.260 0.000 1.061 389 A CA -0.128 51.945 52.037 0.061 0.000 0.690 389 A CB 2.005 20.963 19.000 -0.069 0.000 1.287 389 A HN 0.648 nan 8.150 nan 0.000 0.402 390 T N -0.549 114.233 114.554 0.380 0.000 2.965 390 T HA 0.528 4.882 4.350 0.006 0.000 0.306 390 T C -0.577 174.242 174.700 0.199 0.000 0.991 390 T CA -0.320 61.957 62.100 0.295 0.000 1.001 390 T CB 0.427 69.407 68.868 0.186 0.000 0.984 390 T HN 1.043 nan 8.240 nan 0.000 0.446 391 F N 3.948 123.834 119.950 -0.107 0.000 2.563 391 F HA 0.436 4.967 4.527 0.007 0.000 0.363 391 F C -0.014 175.695 175.800 -0.153 0.000 1.123 391 F CA -0.712 56.960 58.000 -0.546 0.000 1.307 391 F CB 0.488 39.314 39.000 -0.290 0.000 1.115 391 F HN 0.729 nan 8.300 nan 0.000 0.592 392 W N 7.931 128.576 121.300 -1.091 0.000 2.361 392 W HA 0.567 5.230 4.660 0.006 0.000 0.314 392 W C -0.649 175.219 176.519 -1.085 0.000 1.041 392 W CA -0.180 56.732 57.345 -0.722 0.000 1.241 392 W CB 0.943 30.257 29.460 -0.242 0.000 1.279 392 W HN 0.935 nan 8.180 nan 0.000 0.436 393 G N 4.330 112.547 108.800 -0.972 0.000 2.347 393 G HA2 0.157 4.121 3.960 0.006 0.000 0.303 393 G HA3 0.157 4.121 3.960 0.006 0.000 0.303 393 G C -1.431 173.416 174.900 -0.088 0.000 1.481 393 G CA -0.739 44.120 45.100 -0.402 0.000 0.914 393 G HN 0.468 nan 8.290 nan 0.000 0.638 394 D N -0.623 119.807 120.400 0.051 0.000 2.529 394 D HA 0.638 5.282 4.640 0.006 0.000 0.273 394 D C 1.442 177.807 176.300 0.109 0.000 1.197 394 D CA 0.163 54.188 54.000 0.042 0.000 1.070 394 D CB 1.053 41.865 40.800 0.019 0.000 1.134 394 D HN 0.983 nan 8.370 nan 0.000 0.590 395 A N -0.597 122.256 122.820 0.055 0.000 2.239 395 A HA 0.007 4.330 4.320 0.006 0.000 0.209 395 A C 1.799 179.407 177.584 0.041 0.000 1.171 395 A CA 1.146 53.207 52.037 0.041 0.000 0.768 395 A CB -1.058 17.950 19.000 0.013 0.000 0.790 395 A HN 0.553 nan 8.150 nan 0.000 0.478 396 S N 0.114 115.853 115.700 0.064 0.000 2.561 396 S HA -0.014 4.460 4.470 0.006 0.000 0.225 396 S C 0.563 175.214 174.600 0.085 0.000 0.977 396 S CA 0.041 58.281 58.200 0.066 0.000 0.926 396 S CB -0.442 62.804 63.200 0.077 0.000 0.769 396 S HN 0.517 nan 8.310 nan 0.000 0.533 397 N N 4.032 122.797 118.700 0.107 0.000 3.178 397 N HA 0.076 4.820 4.740 0.006 0.000 0.300 397 N C 0.668 176.188 175.510 0.017 0.000 1.242 397 N CA 0.081 53.199 53.050 0.114 0.000 1.192 397 N CB 0.182 38.783 38.487 0.190 0.000 1.463 397 N HN 0.641 nan 8.380 nan 0.000 0.539 398 N N 0.670 119.365 118.700 -0.009 0.000 2.166 398 N HA -0.215 4.529 4.740 0.006 0.000 0.186 398 N C 1.104 176.456 175.510 -0.263 0.000 1.019 398 N CA 1.316 54.280 53.050 -0.145 0.000 0.856 398 N CB -0.471 37.901 38.487 -0.193 0.000 0.993 398 N HN 0.381 nan 8.380 nan 0.000 0.426 399 Y N 1.804 122.027 120.300 -0.130 0.000 2.263 399 Y HA -0.015 4.539 4.550 0.006 0.000 0.292 399 Y C 2.770 178.526 175.900 -0.241 0.000 1.130 399 Y CA 1.567 59.529 58.100 -0.230 0.000 1.179 399 Y CB -0.598 37.800 38.460 -0.104 0.000 0.998 399 Y HN 0.088 nan 8.280 nan 0.000 0.532 400 T N -0.295 114.242 114.554 -0.028 0.000 2.720 400 T HA -0.211 4.143 4.350 0.006 0.000 0.268 400 T C 1.622 176.189 174.700 -0.221 0.000 1.037 400 T CA 1.784 63.779 62.100 -0.174 0.000 1.144 400 T CB -0.272 68.344 68.868 -0.421 0.000 0.864 400 T HN 0.419 nan 8.240 nan 0.000 0.444 401 E N 1.098 121.173 120.200 -0.208 0.000 2.077 401 E HA -0.061 4.293 4.350 0.006 0.000 0.193 401 E C 2.588 179.083 176.600 -0.175 0.000 0.989 401 E CA 0.956 57.255 56.400 -0.168 0.000 0.800 401 E CB -0.261 29.358 29.700 -0.135 0.000 0.746 401 E HN 0.502 nan 8.360 nan 0.000 0.452 402 A N 1.168 123.800 122.820 -0.313 0.000 1.902 402 A HA -0.128 4.196 4.320 0.006 0.000 0.217 402 A C 2.441 179.891 177.584 -0.224 0.000 1.181 402 A CA 1.732 53.506 52.037 -0.439 0.000 0.623 402 A CB -1.199 17.187 19.000 -1.024 0.000 0.818 402 A HN 0.373 nan 8.150 nan 0.000 0.443 403 G N -0.008 108.706 108.800 -0.144 0.000 2.442 403 G HA2 -0.200 3.763 3.960 0.006 0.000 0.219 403 G HA3 -0.200 3.763 3.960 0.006 0.000 0.219 403 G C 1.516 176.556 174.900 0.233 0.000 1.141 403 G CA 1.178 46.409 45.100 0.219 0.000 0.763 403 G HN 0.499 nan 8.290 nan 0.000 0.554 404 I N 0.796 121.422 120.570 0.094 0.000 2.163 404 I HA -0.141 4.033 4.170 0.006 0.000 0.240 404 I C 2.438 178.623 176.117 0.114 0.000 1.081 404 I CA 0.864 62.233 61.300 0.114 0.000 1.353 404 I CB -0.253 37.779 38.000 0.055 0.000 1.054 404 I HN 0.036 nan 8.210 nan 0.000 0.407 405 N N 0.816 119.551 118.700 0.058 0.000 2.289 405 N HA -0.161 4.583 4.740 0.006 0.000 0.184 405 N C 1.767 177.346 175.510 0.115 0.000 1.016 405 N CA 0.964 54.039 53.050 0.043 0.000 0.872 405 N CB -0.384 38.103 38.487 0.001 0.000 0.973 405 N HN 0.196 nan 8.380 nan 0.000 0.433 406 L N -0.131 121.214 121.223 0.203 0.000 2.127 406 L HA -0.153 4.191 4.340 0.006 0.000 0.211 406 L C 1.459 178.398 176.870 0.115 0.000 1.089 406 L CA 1.576 56.548 54.840 0.220 0.000 0.757 406 L CB -0.398 41.812 42.059 0.252 0.000 0.899 406 L HN 0.172 nan 8.230 nan 0.000 0.434 407 Y N -1.640 118.651 120.300 -0.014 0.000 2.301 407 Y HA -0.059 4.495 4.550 0.007 0.000 0.295 407 Y C 2.530 178.303 175.900 -0.211 0.000 1.119 407 Y CA 1.268 59.256 58.100 -0.187 0.000 1.162 407 Y CB -0.393 37.717 38.460 -0.583 0.000 1.046 407 Y HN 0.289 nan 8.280 nan 0.000 0.538 408 T N -3.406 111.095 114.554 -0.088 0.000 3.037 408 T HA 0.118 4.472 4.350 0.006 0.000 0.251 408 T C 0.573 175.201 174.700 -0.121 0.000 1.079 408 T CA 0.510 62.519 62.100 -0.151 0.000 1.067 408 T CB 0.077 68.865 68.868 -0.132 0.000 0.948 408 T HN 0.081 nan 8.240 nan 0.000 0.496 409 N N 0.483 119.112 118.700 -0.118 0.000 2.926 409 N HA 0.104 4.848 4.740 0.006 0.000 0.201 409 N C -0.040 175.320 175.510 -0.250 0.000 1.419 409 N CA -0.543 52.369 53.050 -0.230 0.000 0.838 409 N CB -0.042 38.354 38.487 -0.152 0.000 1.534 409 N HN 0.416 nan 8.380 nan 0.000 0.569 410 Y N -0.408 119.729 120.300 -0.271 0.000 2.457 410 Y HA 0.204 4.758 4.550 0.006 0.000 0.292 410 Y C 1.184 176.803 175.900 -0.468 0.000 1.125 410 Y CA 1.028 58.926 58.100 -0.337 0.000 1.254 410 Y CB -0.092 38.083 38.460 -0.475 0.000 1.012 410 Y HN 0.083 nan 8.280 nan 0.000 0.555 411 D N -1.202 118.735 120.400 -0.772 0.000 2.398 411 D HA 0.216 4.860 4.640 0.006 0.000 0.210 411 D C 1.828 178.006 176.300 -0.204 0.000 1.094 411 D CA 0.240 53.947 54.000 -0.489 0.000 0.839 411 D CB 0.036 40.430 40.800 -0.676 0.000 0.963 411 D HN 0.459 nan 8.370 nan 0.000 0.506 412 G N 1.749 110.425 108.800 -0.208 0.000 2.184 412 G HA2 -0.374 3.590 3.960 0.006 0.000 0.264 412 G HA3 -0.374 3.590 3.960 0.006 0.000 0.264 412 G C 0.728 175.547 174.900 -0.134 0.000 0.975 412 G CA 0.665 45.692 45.100 -0.121 0.000 0.642 412 G HN 0.625 nan 8.290 nan 0.000 0.536 413 K N -1.039 119.244 120.400 -0.195 0.000 2.592 413 K HA 0.555 4.879 4.320 0.006 0.000 0.203 413 K C 1.280 177.759 176.600 -0.201 0.000 1.070 413 K CA 0.381 56.572 56.287 -0.160 0.000 1.062 413 K CB 0.740 33.169 32.500 -0.119 0.000 0.814 413 K HN 1.460 nan 8.250 nan 0.000 0.502 414 G N 0.366 109.009 108.800 -0.262 0.000 2.176 414 G HA2 -0.219 3.745 3.960 0.006 0.000 0.232 414 G HA3 -0.219 3.745 3.960 0.006 0.000 0.232 414 G C 0.418 175.104 174.900 -0.357 0.000 0.986 414 G CA -0.452 44.499 45.100 -0.247 0.000 0.643 414 G HN 0.617 nan 8.290 nan 0.000 0.522 415 G N 0.545 108.974 108.800 -0.619 0.000 2.353 415 G HA2 0.529 4.492 3.960 0.006 0.000 0.239 415 G HA3 0.529 4.492 3.960 0.006 0.000 0.239 415 G C 0.181 174.611 174.900 -0.783 0.000 1.295 415 G CA 0.841 45.396 45.100 -0.908 0.000 0.884 415 G HN 1.174 nan 8.290 nan 0.000 0.537 416 K N 1.170 121.450 120.400 -0.200 0.000 2.512 416 K HA 0.543 4.867 4.320 0.006 0.000 0.263 416 K C -1.007 175.706 176.600 0.188 0.000 0.966 416 K CA -1.159 55.160 56.287 0.052 0.000 0.851 416 K CB 1.514 33.983 32.500 -0.052 0.000 1.395 416 K HN 0.235 nan 8.250 nan 0.000 0.440 417 F N 1.802 121.801 119.950 0.081 0.000 2.589 417 F HA 0.194 4.725 4.527 0.006 0.000 0.352 417 F C 1.054 176.670 175.800 -0.307 0.000 1.168 417 F CA 1.141 59.066 58.000 -0.125 0.000 1.353 417 F CB 0.535 39.517 39.000 -0.030 0.000 1.116 417 F HN 0.782 nan 8.300 nan 0.000 0.608 418 G N 2.735 110.954 108.800 -0.969 0.000 2.664 418 G HA2 0.107 4.071 3.960 0.006 0.000 0.242 418 G HA3 0.107 4.071 3.960 0.006 0.000 0.242 418 G C 0.041 174.757 174.900 -0.308 0.000 1.225 418 G CA 0.043 44.787 45.100 -0.594 0.000 0.849 418 G HN 0.789 nan 8.290 nan 0.000 0.581 419 D N -1.875 118.432 120.400 -0.155 0.000 2.369 419 D HA 0.077 4.721 4.640 0.006 0.000 0.211 419 D C 0.498 176.768 176.300 -0.049 0.000 1.077 419 D CA 0.020 53.990 54.000 -0.051 0.000 0.842 419 D CB 0.307 41.089 40.800 -0.030 0.000 0.947 419 D HN 0.132 nan 8.370 nan 0.000 0.509 420 T N 0.365 114.867 114.554 -0.087 0.000 2.864 420 T HA 0.315 4.669 4.350 0.006 0.000 0.299 420 T C -0.614 174.044 174.700 -0.070 0.000 1.011 420 T CA -0.627 61.440 62.100 -0.056 0.000 0.975 420 T CB 1.582 70.424 68.868 -0.042 0.000 0.962 420 T HN 0.027 nan 8.240 nan 0.000 0.448 421 S N 2.918 118.602 115.700 -0.027 0.000 2.562 421 S HA 0.485 4.959 4.470 0.006 0.000 0.281 421 S C 0.296 174.886 174.600 -0.015 0.000 1.333 421 S CA -0.515 57.683 58.200 -0.003 0.000 1.052 421 S CB -0.013 63.196 63.200 0.015 0.000 0.884 421 S HN 0.682 nan 8.310 nan 0.000 0.506 422 V N 2.720 122.631 119.914 -0.005 0.000 3.074 422 V HA 0.650 4.773 4.120 0.006 0.000 0.314 422 V C -0.277 175.815 176.094 -0.004 0.000 1.117 422 V CA -1.370 60.928 62.300 -0.005 0.000 1.014 422 V CB 1.447 33.271 31.823 0.002 0.000 1.057 422 V HN 0.942 nan 8.190 nan 0.000 0.438 423 K N 0.932 121.326 120.400 -0.010 0.000 2.451 423 K HA 0.403 4.727 4.320 0.006 0.000 0.280 423 K C -0.836 175.753 176.600 -0.018 0.000 1.020 423 K CA 0.202 56.477 56.287 -0.021 0.000 1.008 423 K CB 0.216 32.708 32.500 -0.014 0.000 0.917 423 K HN 1.031 nan 8.250 nan 0.000 0.478 424 C N 5.779 125.052 119.300 -0.047 0.000 2.789 424 C HA 0.348 4.812 4.460 0.006 0.000 0.367 424 C C -1.684 173.236 174.990 -0.116 0.000 1.062 424 C CA -0.654 58.327 59.018 -0.062 0.000 1.297 424 C CB 0.507 28.219 27.740 -0.046 0.000 1.794 424 C HN 0.858 nan 8.230 nan 0.000 0.474 425 E N 3.292 123.430 120.200 -0.104 0.000 2.183 425 E HA 0.542 4.895 4.350 0.006 0.000 0.271 425 E C -0.089 176.438 176.600 -0.122 0.000 0.919 425 E CA -0.114 56.225 56.400 -0.102 0.000 0.781 425 E CB 2.199 31.865 29.700 -0.057 0.000 1.140 425 E HN 0.814 nan 8.360 nan 0.000 0.402 426 T N -1.968 112.521 114.554 -0.108 0.000 2.859 426 T HA 0.262 4.616 4.350 0.006 0.000 0.281 426 T C 0.998 175.679 174.700 -0.031 0.000 1.005 426 T CA -0.725 61.325 62.100 -0.084 0.000 1.025 426 T CB 1.267 70.093 68.868 -0.069 0.000 0.977 426 T HN 0.283 nan 8.240 nan 0.000 0.458 427 S N -0.028 115.656 115.700 -0.027 0.000 2.607 427 S HA 0.070 4.544 4.470 0.006 0.000 0.224 427 S C 0.265 174.869 174.600 0.007 0.000 0.969 427 S CA 0.063 58.255 58.200 -0.012 0.000 0.927 427 S CB -0.280 62.902 63.200 -0.029 0.000 0.772 427 S HN 0.826 nan 8.310 nan 0.000 0.533 428 D N 1.033 121.447 120.400 0.023 0.000 2.323 428 D HA 0.199 4.843 4.640 0.006 0.000 0.242 428 D C 0.684 177.024 176.300 0.065 0.000 1.347 428 D CA -0.520 53.502 54.000 0.036 0.000 0.988 428 D CB 0.780 41.588 40.800 0.014 0.000 1.314 428 D HN 0.339 nan 8.370 nan 0.000 0.564 429 I N -0.067 120.557 120.570 0.090 0.000 3.291 429 I HA 0.127 4.301 4.170 0.006 0.000 0.279 429 I C 1.455 177.637 176.117 0.108 0.000 1.294 429 I CA 0.462 61.844 61.300 0.137 0.000 1.428 429 I CB 0.257 38.409 38.000 0.253 0.000 1.070 429 I HN 0.209 nan 8.210 nan 0.000 0.478 430 E N 1.245 121.487 120.200 0.071 0.000 2.086 430 E HA -0.106 4.248 4.350 0.006 0.000 0.190 430 E C 2.105 178.741 176.600 0.059 0.000 0.975 430 E CA 0.755 57.185 56.400 0.050 0.000 0.813 430 E CB 0.355 30.084 29.700 0.049 0.000 0.768 430 E HN 0.360 nan 8.360 nan 0.000 0.457 431 V N 0.450 120.402 119.914 0.063 0.000 3.406 431 V HA 0.034 4.158 4.120 0.006 0.000 0.263 431 V C 0.267 176.428 176.094 0.112 0.000 1.172 431 V CA 1.038 63.380 62.300 0.069 0.000 1.140 431 V CB 0.452 32.293 31.823 0.031 0.000 0.784 431 V HN 0.366 nan 8.190 nan 0.000 0.467 432 S N -1.533 114.240 115.700 0.122 0.000 2.607 432 S HA 0.746 5.219 4.470 0.006 0.000 0.273 432 S C -0.786 173.847 174.600 0.055 0.000 1.148 432 S CA -0.533 57.753 58.200 0.144 0.000 0.833 432 S CB 2.327 65.717 63.200 0.317 0.000 1.130 432 S HN 0.122 nan 8.310 nan 0.000 0.470 433 S N -0.063 115.621 115.700 -0.026 0.000 2.569 433 S HA 0.965 5.439 4.470 0.006 0.000 0.280 433 S C -1.060 173.339 174.600 -0.335 0.000 1.111 433 S CA -0.570 57.528 58.200 -0.171 0.000 0.887 433 S CB 1.651 64.812 63.200 -0.064 0.000 1.095 433 S HN 1.547 nan 8.310 nan 0.000 0.476 434 A N 1.651 124.099 122.820 -0.620 0.000 2.517 434 A HA 0.780 5.104 4.320 0.006 0.000 0.297 434 A C -2.183 174.910 177.584 -0.818 0.000 1.050 434 A CA -0.601 51.117 52.037 -0.531 0.000 0.694 434 A CB 0.878 19.679 19.000 -0.331 0.000 1.277 434 A HN 0.672 nan 8.150 nan 0.000 0.400 435 Y N 0.337 120.623 120.300 -0.022 0.000 2.477 435 Y HA 0.738 5.292 4.550 0.007 0.000 0.347 435 Y C 0.403 176.440 175.900 0.228 0.000 0.981 435 Y CA -0.362 57.781 58.100 0.071 0.000 1.033 435 Y CB 2.499 41.000 38.460 0.068 0.000 1.245 435 Y HN 1.018 nan 8.280 nan 0.000 0.455 436 A N 1.690 124.712 122.820 0.338 0.000 2.401 436 A HA 0.938 5.261 4.320 0.006 0.000 0.310 436 A C -0.787 176.826 177.584 0.048 0.000 1.075 436 A CA -0.461 51.700 52.037 0.206 0.000 0.746 436 A CB 1.421 20.473 19.000 0.086 0.000 1.277 436 A HN 0.872 nan 8.150 nan 0.000 0.425 437 S N 0.261 115.827 115.700 -0.223 0.000 2.596 437 S HA 0.810 5.284 4.470 0.006 0.000 0.270 437 S C -0.516 173.951 174.600 -0.221 0.000 1.155 437 S CA -0.255 57.724 58.200 -0.369 0.000 0.827 437 S CB 0.811 63.441 63.200 -0.950 0.000 1.130 437 S HN 1.745 nan 8.310 nan 0.000 0.467 438 I N -1.796 118.685 120.570 -0.149 0.000 3.372 438 I HA 0.889 5.063 4.170 0.006 0.000 0.308 438 I C -1.363 174.710 176.117 -0.073 0.000 1.120 438 I CA -1.602 59.672 61.300 -0.043 0.000 0.976 438 I CB 1.718 39.719 38.000 0.002 0.000 1.285 438 I HN 0.447 nan 8.210 nan 0.000 0.483 439 V N 2.648 122.553 119.914 -0.016 0.000 2.347 439 V HA 0.617 4.741 4.120 0.006 0.000 0.280 439 V C 0.921 177.007 176.094 -0.013 0.000 1.021 439 V CA 0.602 62.886 62.300 -0.027 0.000 0.847 439 V CB -0.357 31.468 31.823 0.003 0.000 0.990 439 V HN 1.247 nan 8.190 nan 0.000 0.444 440 G N 5.313 114.100 108.800 -0.021 0.000 2.591 440 G HA2 -0.243 3.721 3.960 0.006 0.000 0.298 440 G HA3 -0.243 3.721 3.960 0.006 0.000 0.298 440 G C 0.430 175.327 174.900 -0.006 0.000 1.195 440 G CA 0.481 45.575 45.100 -0.010 0.000 0.989 440 G HN 0.652 nan 8.290 nan 0.000 0.551 441 E N 1.465 121.666 120.200 0.001 0.000 2.465 441 E HA 0.239 4.593 4.350 0.006 0.000 0.195 441 E C 0.107 176.713 176.600 0.011 0.000 1.028 441 E CA 0.397 56.800 56.400 0.004 0.000 0.899 441 E CB 0.623 30.325 29.700 0.004 0.000 1.032 441 E HN 0.489 nan 8.360 nan 0.000 0.468 442 D N 1.861 122.270 120.400 0.015 0.000 2.381 442 D HA 0.049 4.693 4.640 0.006 0.000 0.235 442 D C 0.042 176.369 176.300 0.044 0.000 1.068 442 D CA -0.569 53.446 54.000 0.025 0.000 0.832 442 D CB 1.039 41.854 40.800 0.024 0.000 1.101 442 D HN -0.176 nan 8.370 nan 0.000 0.515 443 D N 1.599 122.034 120.400 0.058 0.000 2.336 443 D HA -0.072 4.572 4.640 0.006 0.000 0.228 443 D C 1.231 177.631 176.300 0.166 0.000 1.120 443 D CA 0.064 54.129 54.000 0.107 0.000 0.839 443 D CB -0.177 40.694 40.800 0.118 0.000 0.932 443 D HN 0.222 nan 8.370 nan 0.000 0.509 444 S N 0.110 115.877 115.700 0.111 0.000 2.382 444 S HA -0.152 4.322 4.470 0.006 0.000 0.228 444 S C 0.898 175.616 174.600 0.197 0.000 1.027 444 S CA 0.499 58.775 58.200 0.125 0.000 0.991 444 S CB -0.386 62.853 63.200 0.065 0.000 0.823 444 S HN 0.186 nan 8.310 nan 0.000 0.469 445 K N 0.980 121.455 120.400 0.125 0.000 2.358 445 K HA 0.532 4.856 4.320 0.006 0.000 0.260 445 K C -1.698 174.886 176.600 -0.026 0.000 0.956 445 K CA -0.707 55.595 56.287 0.024 0.000 0.834 445 K CB 1.869 34.375 32.500 0.009 0.000 1.102 445 K HN 0.200 nan 8.250 nan 0.000 0.431 446 L N 3.873 124.958 121.223 -0.230 0.000 2.287 446 L HA 0.298 4.642 4.340 0.006 0.000 0.287 446 L C -0.840 175.843 176.870 -0.312 0.000 1.022 446 L CA -0.201 54.491 54.840 -0.247 0.000 0.814 446 L CB 0.619 42.406 42.059 -0.454 0.000 1.217 446 L HN 0.574 nan 8.230 nan 0.000 0.420 447 H N 6.419 125.391 119.070 -0.163 0.000 2.489 447 H HA 0.516 5.076 4.556 0.007 0.000 0.322 447 H C -0.824 174.485 175.328 -0.031 0.000 1.091 447 H CA -0.346 55.653 56.048 -0.082 0.000 1.291 447 H CB 1.823 31.496 29.762 -0.149 0.000 1.436 447 H HN 0.543 nan 8.280 nan 0.000 0.480 448 I N 4.502 125.133 120.570 0.102 0.000 2.478 448 I HA 0.143 4.317 4.170 0.006 0.000 0.287 448 I C -0.434 175.666 176.117 -0.029 0.000 1.042 448 I CA -0.654 60.707 61.300 0.102 0.000 1.067 448 I CB 2.129 40.154 38.000 0.041 0.000 1.233 448 I HN 0.316 nan 8.210 nan 0.000 0.431 449 I N 6.704 127.234 120.570 -0.066 0.000 2.315 449 I HA 0.330 4.504 4.170 0.006 0.000 0.291 449 I C -0.509 175.545 176.117 -0.105 0.000 1.006 449 I CA -0.531 60.620 61.300 -0.248 0.000 1.265 449 I CB 1.392 39.115 38.000 -0.461 0.000 1.387 449 I HN 0.349 nan 8.210 nan 0.000 0.475 450 L N 8.606 129.756 121.223 -0.122 0.000 2.372 450 L HA 0.539 4.883 4.340 0.006 0.000 0.274 450 L C -1.204 175.566 176.870 -0.166 0.000 0.988 450 L CA -0.191 54.546 54.840 -0.171 0.000 0.833 450 L CB 1.247 43.223 42.059 -0.140 0.000 1.236 450 L HN 0.364 nan 8.230 nan 0.000 0.410 451 L N 4.525 125.659 121.223 -0.149 0.000 2.305 451 L HA 0.517 4.861 4.340 0.006 0.000 0.284 451 L C -0.420 176.452 176.870 0.003 0.000 1.013 451 L CA -0.630 54.168 54.840 -0.069 0.000 0.819 451 L CB 1.606 43.661 42.059 -0.005 0.000 1.227 451 L HN 0.584 nan 8.230 nan 0.000 0.417 452 N N 2.625 121.353 118.700 0.046 0.000 2.485 452 N HA 0.183 4.927 4.740 0.006 0.000 0.243 452 N C 0.300 175.849 175.510 0.065 0.000 0.987 452 N CA -0.237 52.903 53.050 0.150 0.000 0.940 452 N CB 1.007 39.606 38.487 0.188 0.000 1.122 452 N HN 0.461 nan 8.380 nan 0.000 0.509 453 K N 1.244 121.693 120.400 0.083 0.000 2.444 453 K HA 0.064 4.388 4.320 0.006 0.000 0.193 453 K C 0.246 176.890 176.600 0.074 0.000 1.024 453 K CA -0.204 56.124 56.287 0.067 0.000 1.077 453 K CB 0.076 32.627 32.500 0.085 0.000 0.833 453 K HN 0.425 nan 8.250 nan 0.000 0.517 454 N N 0.872 119.609 118.700 0.061 0.000 2.447 454 N HA -0.116 4.628 4.740 0.006 0.000 0.263 454 N C 0.299 175.845 175.510 0.060 0.000 1.226 454 N CA 0.491 53.579 53.050 0.064 0.000 0.906 454 N CB 0.365 38.865 38.487 0.022 0.000 1.060 454 N HN 0.105 nan 8.380 nan 0.000 0.468 455 Y N 2.145 122.460 120.300 0.024 0.000 2.286 455 Y HA -0.116 4.438 4.550 0.006 0.000 0.293 455 Y C 0.616 176.528 175.900 0.021 0.000 1.124 455 Y CA 1.512 59.630 58.100 0.030 0.000 1.178 455 Y CB 0.494 38.977 38.460 0.038 0.000 1.010 455 Y HN 0.652 nan 8.280 nan 0.000 0.536 456 D N -1.705 118.798 120.400 0.172 0.000 2.712 456 D HA 0.168 4.812 4.640 0.006 0.000 0.300 456 D C -0.357 175.975 176.300 0.053 0.000 1.521 456 D CA -0.256 53.814 54.000 0.118 0.000 0.790 456 D CB -0.243 40.649 40.800 0.154 0.000 1.155 456 D HN 0.228 nan 8.370 nan 0.000 0.456 457 Q N -0.088 119.728 119.800 0.026 0.000 2.435 457 Q HA 0.444 4.788 4.340 0.006 0.000 0.282 457 Q C -3.008 172.978 176.000 -0.024 0.000 1.020 457 Q CA -2.156 53.646 55.803 -0.002 0.000 0.820 457 Q CB 2.591 31.325 28.738 -0.007 0.000 1.436 457 Q HN -0.171 nan 8.270 nan 0.000 0.395 458 P HA 0.148 nan 4.420 nan 0.000 0.271 458 P C -1.167 176.073 177.300 -0.100 0.000 1.233 458 P CA -0.045 63.019 63.100 -0.059 0.000 0.789 458 P CB 0.669 32.331 31.700 -0.065 0.000 0.951 459 T N 0.534 115.002 114.554 -0.143 0.000 2.848 459 T HA 0.383 4.737 4.350 0.006 0.000 0.285 459 T C -0.575 173.863 174.700 -0.437 0.000 0.995 459 T CA -0.432 61.465 62.100 -0.340 0.000 0.970 459 T CB 0.803 69.379 68.868 -0.487 0.000 0.976 459 T HN 0.144 nan 8.240 nan 0.000 0.441 460 T N 3.598 117.897 114.554 -0.425 0.000 2.771 460 T HA 0.522 4.875 4.350 0.006 0.000 0.291 460 T C -0.705 173.741 174.700 -0.423 0.000 0.954 460 T CA -0.227 61.707 62.100 -0.276 0.000 1.045 460 T CB -0.103 68.681 68.868 -0.139 0.000 0.917 460 T HN 0.310 nan 8.240 nan 0.000 0.484 461 F N 3.105 123.077 119.950 0.036 0.000 2.426 461 F HA 0.394 4.925 4.527 0.006 0.000 0.348 461 F C 0.702 176.505 175.800 0.005 0.000 1.124 461 F CA -1.166 56.818 58.000 -0.027 0.000 1.008 461 F CB 1.086 40.097 39.000 0.019 0.000 1.139 461 F HN 0.347 nan 8.300 nan 0.000 0.452 462 N N 4.270 122.985 118.700 0.026 0.000 2.439 462 N HA 0.252 4.995 4.740 0.006 0.000 0.249 462 N C -1.029 174.381 175.510 -0.167 0.000 1.003 462 N CA -0.218 52.822 53.050 -0.016 0.000 0.942 462 N CB 0.619 39.086 38.487 -0.034 0.000 1.115 462 N HN 0.351 nan 8.380 nan 0.000 0.505 463 F N 0.817 120.551 119.950 -0.360 0.000 2.394 463 F HA 0.286 4.817 4.527 0.006 0.000 0.340 463 F C 0.992 176.591 175.800 -0.335 0.000 1.105 463 F CA -0.483 57.226 58.000 -0.486 0.000 1.124 463 F CB 1.101 39.407 39.000 -1.158 0.000 1.145 463 F HN 0.254 nan 8.300 nan 0.000 0.505 464 S N 4.190 119.872 115.700 -0.030 0.000 2.647 464 S HA 0.787 5.261 4.470 0.006 0.000 0.300 464 S C -1.017 173.618 174.600 0.058 0.000 1.129 464 S CA -0.724 57.483 58.200 0.013 0.000 1.029 464 S CB 0.952 64.148 63.200 -0.008 0.000 1.007 464 S HN 0.498 nan 8.310 nan 0.000 0.484 465 I N 2.393 123.025 120.570 0.102 0.000 2.465 465 I HA 0.394 4.568 4.170 0.006 0.000 0.291 465 I C -1.116 175.072 176.117 0.118 0.000 1.014 465 I CA -0.677 60.706 61.300 0.139 0.000 1.093 465 I CB 1.936 40.071 38.000 0.224 0.000 1.267 465 I HN 0.559 nan 8.210 nan 0.000 0.431 466 D N 4.723 125.179 120.400 0.093 0.000 2.329 466 D HA 0.467 5.111 4.640 0.006 0.000 0.232 466 D C -0.515 175.835 176.300 0.083 0.000 1.088 466 D CA 0.122 54.163 54.000 0.068 0.000 0.835 466 D CB 1.908 42.734 40.800 0.042 0.000 1.078 466 D HN 0.403 nan 8.370 nan 0.000 0.495 467 S N 0.054 115.790 115.700 0.060 0.000 2.607 467 S HA 0.298 4.771 4.470 0.006 0.000 0.273 467 S C 0.794 175.372 174.600 -0.037 0.000 1.148 467 S CA -0.555 57.672 58.200 0.044 0.000 0.833 467 S CB 1.381 64.643 63.200 0.104 0.000 1.130 467 S HN 0.233 nan 8.310 nan 0.000 0.470 468 S N 1.559 117.232 115.700 -0.044 0.000 2.607 468 S HA 0.230 4.704 4.470 0.006 0.000 0.224 468 S C 0.325 174.844 174.600 -0.135 0.000 0.969 468 S CA 0.195 58.355 58.200 -0.067 0.000 0.927 468 S CB -0.270 62.908 63.200 -0.038 0.000 0.772 468 S HN 0.507 nan 8.310 nan 0.000 0.533 469 K N 1.978 122.221 120.400 -0.262 0.000 2.221 469 K HA 0.413 4.737 4.320 0.006 0.000 0.243 469 K C -1.087 175.184 176.600 -0.548 0.000 0.968 469 K CA -0.609 55.430 56.287 -0.414 0.000 0.846 469 K CB 0.777 32.930 32.500 -0.578 0.000 1.141 469 K HN 0.112 nan 8.250 nan 0.000 0.434 470 N N 2.393 120.851 118.700 -0.403 0.000 2.609 470 N HA 0.172 4.916 4.740 0.006 0.000 0.234 470 N C -0.851 174.498 175.510 -0.268 0.000 1.001 470 N CA -0.299 52.577 53.050 -0.289 0.000 0.926 470 N CB 0.303 38.708 38.487 -0.136 0.000 1.130 470 N HN 0.314 nan 8.380 nan 0.000 0.510 471 Y N 0.579 120.873 120.300 -0.010 0.000 2.411 471 Y HA 0.054 4.608 4.550 0.006 0.000 0.333 471 Y C 2.076 177.944 175.900 -0.053 0.000 1.186 471 Y CA -0.127 57.950 58.100 -0.038 0.000 1.381 471 Y CB 0.688 39.122 38.460 -0.044 0.000 1.273 471 Y HN 0.429 nan 8.280 nan 0.000 0.546 472 T N -0.614 113.988 114.554 0.081 0.000 3.016 472 T HA 0.379 4.733 4.350 0.006 0.000 0.271 472 T C -0.042 174.622 174.700 -0.059 0.000 0.968 472 T CA -0.089 62.011 62.100 -0.000 0.000 0.891 472 T CB -0.032 68.829 68.868 -0.010 0.000 1.149 472 T HN 0.521 nan 8.240 nan 0.000 0.524 473 I N 0.247 120.766 120.570 -0.084 0.000 2.775 473 I HA 0.638 4.811 4.170 0.006 0.000 0.295 473 I C -1.599 174.370 176.117 -0.247 0.000 1.287 473 I CA -1.083 60.117 61.300 -0.166 0.000 1.029 473 I CB 2.063 39.989 38.000 -0.122 0.000 1.282 473 I HN 0.172 nan 8.210 nan 0.000 0.426 474 G N 4.872 113.447 108.800 -0.375 0.000 2.660 474 G HA2 0.387 4.351 3.960 0.006 0.000 0.305 474 G HA3 0.387 4.351 3.960 0.006 0.000 0.305 474 G C -1.128 173.542 174.900 -0.383 0.000 1.329 474 G CA -0.514 44.319 45.100 -0.444 0.000 1.000 474 G HN 0.691 nan 8.290 nan 0.000 0.514 475 N N 0.063 118.601 118.700 -0.270 0.000 2.503 475 N HA 0.490 5.234 4.740 0.006 0.000 0.267 475 N C -0.356 174.944 175.510 -0.350 0.000 1.214 475 N CA 0.037 52.888 53.050 -0.332 0.000 0.959 475 N CB 1.989 40.338 38.487 -0.230 0.000 1.142 475 N HN 0.223 nan 8.380 nan 0.000 0.455 476 V N 1.635 121.200 119.914 -0.582 0.000 2.686 476 V HA 0.432 4.555 4.120 0.006 0.000 0.306 476 V C -0.964 174.855 176.094 -0.459 0.000 1.065 476 V CA -0.848 61.250 62.300 -0.337 0.000 0.894 476 V CB 1.490 33.157 31.823 -0.260 0.000 1.004 476 V HN 0.625 nan 8.190 nan 0.000 0.424 477 W N 2.509 123.749 121.300 -0.100 0.000 2.736 477 W HA 0.849 5.513 4.660 0.007 0.000 0.335 477 W C -0.153 176.371 176.519 0.009 0.000 1.059 477 W CA -0.646 56.687 57.345 -0.019 0.000 1.226 477 W CB 2.550 32.016 29.460 0.010 0.000 1.416 477 W HN 0.720 nan 8.180 nan 0.000 0.505 478 A N 2.820 125.777 122.820 0.229 0.000 2.606 478 A HA 0.872 5.196 4.320 0.006 0.000 0.293 478 A C -1.791 175.919 177.584 0.211 0.000 1.082 478 A CA -0.650 51.460 52.037 0.122 0.000 0.685 478 A CB 1.626 20.652 19.000 0.044 0.000 1.284 478 A HN 0.573 nan 8.150 nan 0.000 0.408 479 F N -0.027 119.995 119.950 0.120 0.000 2.611 479 F HA 0.960 5.491 4.527 0.006 0.000 0.324 479 F C -0.473 175.406 175.800 0.132 0.000 1.061 479 F CA -0.698 57.379 58.000 0.127 0.000 0.954 479 F CB 1.684 40.768 39.000 0.141 0.000 1.301 479 F HN 0.766 nan 8.300 nan 0.000 0.482 480 D N -0.927 119.739 120.400 0.443 0.000 2.851 480 D HA 0.270 4.914 4.640 0.006 0.000 0.339 480 D C 0.109 176.569 176.300 0.266 0.000 1.347 480 D CA -0.890 53.245 54.000 0.226 0.000 0.888 480 D CB 0.887 41.736 40.800 0.082 0.000 1.431 480 D HN 0.486 nan 8.370 nan 0.000 0.509 481 R N -0.456 120.092 120.500 0.079 0.000 2.148 481 R HA 0.109 4.453 4.340 0.006 0.000 0.227 481 R C 2.018 178.398 176.300 0.133 0.000 1.103 481 R CA 1.460 57.584 56.100 0.041 0.000 0.983 481 R CB -0.503 29.756 30.300 -0.067 0.000 0.874 481 R HN 0.583 nan 8.270 nan 0.000 0.451 482 G N -0.440 108.430 108.800 0.117 0.000 2.422 482 G HA2 -0.167 3.797 3.960 0.006 0.000 0.218 482 G HA3 -0.167 3.797 3.960 0.006 0.000 0.218 482 G C 0.378 175.348 174.900 0.118 0.000 1.146 482 G CA 0.633 45.793 45.100 0.099 0.000 0.769 482 G HN 0.293 nan 8.290 nan 0.000 0.547 483 S N -2.106 113.691 115.700 0.161 0.000 2.542 483 S HA 0.368 4.842 4.470 0.006 0.000 0.276 483 S C 0.804 175.425 174.600 0.035 0.000 1.148 483 S CA 0.351 58.599 58.200 0.079 0.000 0.886 483 S CB 1.152 64.378 63.200 0.044 0.000 1.109 483 S HN 0.411 nan 8.310 nan 0.000 0.458 484 S N 2.606 118.091 115.700 -0.359 0.000 2.561 484 S HA 0.100 4.574 4.470 0.006 0.000 0.225 484 S C 0.389 174.807 174.600 -0.304 0.000 0.977 484 S CA 0.032 57.825 58.200 -0.677 0.000 0.926 484 S CB -0.836 61.568 63.200 -1.325 0.000 0.769 484 S HN 0.712 nan 8.310 nan 0.000 0.533 485 N N 1.470 120.091 118.700 -0.131 0.000 2.483 485 N HA 0.269 5.013 4.740 0.006 0.000 0.264 485 N C -0.767 174.788 175.510 0.075 0.000 1.197 485 N CA -0.132 52.895 53.050 -0.037 0.000 0.927 485 N CB 0.468 38.950 38.487 -0.008 0.000 1.065 485 N HN 0.306 nan 8.380 nan 0.000 0.461 486 I N 2.005 122.646 120.570 0.118 0.000 2.396 486 I HA 0.082 4.256 4.170 0.006 0.000 0.289 486 I C 0.590 176.853 176.117 0.243 0.000 1.056 486 I CA -0.165 61.283 61.300 0.246 0.000 1.365 486 I CB 0.271 38.438 38.000 0.278 0.000 1.407 486 I HN 0.543 nan 8.210 nan 0.000 0.509 487 T N 2.294 116.985 114.554 0.228 0.000 2.887 487 T HA 0.357 4.711 4.350 0.006 0.000 0.288 487 T C -0.562 174.188 174.700 0.082 0.000 1.021 487 T CA -0.922 61.274 62.100 0.159 0.000 1.000 487 T CB 1.890 70.808 68.868 0.084 0.000 1.034 487 T HN 0.564 nan 8.240 nan 0.000 0.467 488 Q N 1.410 121.169 119.800 -0.069 0.000 2.314 488 Q HA 0.329 4.673 4.340 0.006 0.000 0.258 488 Q C -0.336 175.478 176.000 -0.310 0.000 0.954 488 Q CA -0.596 54.903 55.803 -0.506 0.000 0.890 488 Q CB 0.516 28.902 28.738 -0.587 0.000 1.210 488 Q HN 0.478 nan 8.270 nan 0.000 0.410 489 R N 1.648 121.931 120.500 -0.361 0.000 2.923 489 R HA 0.431 4.774 4.340 0.006 0.000 0.252 489 R C -0.529 175.640 176.300 -0.218 0.000 1.130 489 R CA -0.810 55.174 56.100 -0.194 0.000 1.043 489 R CB 0.480 30.726 30.300 -0.090 0.000 1.205 489 R HN 0.620 nan 8.270 nan 0.000 0.495 490 T N 4.265 118.747 114.554 -0.120 0.000 2.902 490 T HA 0.128 4.482 4.350 0.006 0.000 0.301 490 T C -1.891 172.714 174.700 -0.159 0.000 1.012 490 T CA -0.504 61.526 62.100 -0.117 0.000 1.151 490 T CB 0.167 69.004 68.868 -0.052 0.000 0.946 490 T HN 0.318 nan 8.240 nan 0.000 0.542 491 P HA 0.282 nan 4.420 nan 0.000 0.274 491 P C -0.354 176.805 177.300 -0.234 0.000 1.231 491 P CA -0.482 62.465 63.100 -0.254 0.000 0.790 491 P CB 0.650 32.214 31.700 -0.227 0.000 0.951 492 I N 2.147 122.503 120.570 -0.358 0.000 2.471 492 I HA 0.000 4.174 4.170 0.006 0.000 0.286 492 I C 1.590 177.513 176.117 -0.323 0.000 1.079 492 I CA 0.078 61.140 61.300 -0.398 0.000 1.398 492 I CB 0.976 38.519 38.000 -0.762 0.000 1.403 492 I HN 0.208 nan 8.210 nan 0.000 0.530 493 V N 1.680 121.473 119.914 -0.202 0.000 3.485 493 V HA 0.302 4.426 4.120 0.006 0.000 0.280 493 V C 0.609 176.649 176.094 -0.091 0.000 1.495 493 V CA -0.039 62.176 62.300 -0.142 0.000 1.018 493 V CB 0.303 32.070 31.823 -0.094 0.000 0.818 493 V HN 0.756 nan 8.190 nan 0.000 0.436 494 N N 2.134 120.798 118.700 -0.060 0.000 3.105 494 N HA 0.441 5.185 4.740 0.006 0.000 0.256 494 N C -0.813 174.727 175.510 0.049 0.000 1.174 494 N CA -0.169 52.883 53.050 0.004 0.000 1.030 494 N CB 0.251 38.758 38.487 0.032 0.000 1.305 494 N HN 0.577 nan 8.380 nan 0.000 0.509 495 I N 2.168 122.758 120.570 0.032 0.000 2.330 495 I HA 0.246 4.419 4.170 0.006 0.000 0.289 495 I C 0.190 176.364 176.117 0.095 0.000 1.001 495 I CA -0.553 60.809 61.300 0.104 0.000 1.193 495 I CB 1.113 39.150 38.000 0.062 0.000 1.345 495 I HN -0.109 nan 8.210 nan 0.000 0.461 496 K N 5.151 125.622 120.400 0.118 0.000 2.367 496 K HA 0.185 4.509 4.320 0.006 0.000 0.263 496 K C -0.472 176.177 176.600 0.081 0.000 1.000 496 K CA -0.639 55.696 56.287 0.079 0.000 0.891 496 K CB 1.039 33.580 32.500 0.068 0.000 1.117 496 K HN 0.517 nan 8.250 nan 0.000 0.443 497 D N 2.937 123.373 120.400 0.060 0.000 2.708 497 D HA -0.207 4.437 4.640 0.006 0.000 0.236 497 D C -0.617 175.732 176.300 0.082 0.000 1.146 497 D CA 0.798 54.829 54.000 0.051 0.000 0.662 497 D CB -1.048 39.775 40.800 0.039 0.000 1.059 497 D HN 0.810 nan 8.370 nan 0.000 0.428 498 N N -0.881 117.894 118.700 0.124 0.000 2.747 498 N HA -0.191 4.553 4.740 0.006 0.000 0.249 498 N C -0.457 175.173 175.510 0.200 0.000 1.107 498 N CA 1.571 54.741 53.050 0.201 0.000 0.707 498 N CB -1.573 37.017 38.487 0.171 0.000 1.054 498 N HN 0.750 nan 8.380 nan 0.000 0.555 499 T N -2.100 112.566 114.554 0.187 0.000 2.887 499 T HA 0.821 5.175 4.350 0.006 0.000 0.288 499 T C -0.310 174.545 174.700 0.259 0.000 1.021 499 T CA -0.793 61.388 62.100 0.136 0.000 1.000 499 T CB 2.226 71.141 68.868 0.078 0.000 1.034 499 T HN 0.289 nan 8.240 nan 0.000 0.467 500 F N -1.584 118.443 119.950 0.129 0.000 2.713 500 F HA 0.771 5.302 4.527 0.006 0.000 0.311 500 F C -1.218 174.704 175.800 0.203 0.000 1.141 500 F CA -1.094 56.972 58.000 0.110 0.000 0.939 500 F CB 1.099 40.113 39.000 0.023 0.000 1.325 500 F HN 0.600 nan 8.300 nan 0.000 0.453 501 T N 1.532 116.324 114.554 0.397 0.000 2.841 501 T HA 0.506 4.860 4.350 0.006 0.000 0.283 501 T C -2.258 172.762 174.700 0.532 0.000 1.000 501 T CA -0.479 61.832 62.100 0.351 0.000 0.977 501 T CB 1.214 70.204 68.868 0.203 0.000 0.979 501 T HN 0.669 nan 8.240 nan 0.000 0.446 502 Y N 1.891 122.425 120.300 0.389 0.000 2.332 502 Y HA 0.434 4.988 4.550 0.006 0.000 0.325 502 Y C -0.583 175.515 175.900 0.329 0.000 1.054 502 Y CA -0.756 57.558 58.100 0.356 0.000 1.119 502 Y CB 1.403 40.131 38.460 0.447 0.000 1.168 502 Y HN 0.578 nan 8.280 nan 0.000 0.439 503 T N 5.965 120.456 114.554 -0.104 0.000 2.799 503 T HA 0.589 4.943 4.350 0.006 0.000 0.286 503 T C -0.832 173.665 174.700 -0.338 0.000 0.973 503 T CA -0.437 61.580 62.100 -0.139 0.000 1.035 503 T CB 0.904 69.714 68.868 -0.097 0.000 0.932 503 T HN 0.363 nan 8.240 nan 0.000 0.469 504 V N 6.596 126.431 119.914 -0.131 0.000 2.495 504 V HA 0.389 4.512 4.120 0.006 0.000 0.298 504 V C -2.210 173.854 176.094 -0.050 0.000 1.031 504 V CA -2.377 59.856 62.300 -0.111 0.000 0.871 504 V CB 1.666 33.571 31.823 0.137 0.000 0.988 504 V HN 0.673 nan 8.190 nan 0.000 0.432 505 P HA 0.152 nan 4.420 nan 0.000 0.271 505 P C -0.217 177.064 177.300 -0.032 0.000 1.233 505 P CA -0.026 63.046 63.100 -0.046 0.000 0.789 505 P CB 0.407 32.080 31.700 -0.044 0.000 0.951 506 A N 2.139 124.936 122.820 -0.039 0.000 2.586 506 A HA 0.061 4.385 4.320 0.006 0.000 0.231 506 A C 0.446 177.978 177.584 -0.087 0.000 1.055 506 A CA 0.066 52.071 52.037 -0.052 0.000 0.756 506 A CB -1.175 17.791 19.000 -0.057 0.000 0.988 506 A HN 0.718 nan 8.150 nan 0.000 0.509 507 L N 0.443 121.599 121.223 -0.111 0.000 3.823 507 L HA -0.208 4.135 4.340 0.006 0.000 0.525 507 L C 0.526 177.327 176.870 -0.116 0.000 1.247 507 L CA 0.708 55.455 54.840 -0.156 0.000 0.776 507 L CB -2.249 39.632 42.059 -0.298 0.000 1.443 507 L HN 1.068 nan 8.230 nan 0.000 0.831 508 T N -1.994 112.502 114.554 -0.097 0.000 2.893 508 T HA 0.847 5.201 4.350 0.006 0.000 0.293 508 T C -0.230 174.339 174.700 -0.218 0.000 1.027 508 T CA -0.187 61.833 62.100 -0.134 0.000 0.988 508 T CB 2.538 71.362 68.868 -0.073 0.000 1.043 508 T HN 0.496 nan 8.240 nan 0.000 0.461 509 A N 1.553 124.100 122.820 -0.455 0.000 2.304 509 A HA 0.757 5.081 4.320 0.006 0.000 0.314 509 A C 0.314 177.660 177.584 -0.397 0.000 1.187 509 A CA -0.854 50.859 52.037 -0.540 0.000 0.810 509 A CB 0.031 18.388 19.000 -1.072 0.000 1.183 509 A HN 1.667 nan 8.150 nan 0.000 0.487 510 C N 1.105 120.296 119.300 -0.183 0.000 2.707 510 C HA 0.875 5.338 4.460 0.006 0.000 0.313 510 C C -0.409 174.567 174.990 -0.025 0.000 1.209 510 C CA -0.724 58.266 59.018 -0.048 0.000 1.635 510 C CB 0.454 28.226 27.740 0.052 0.000 2.206 510 C HN 1.023 nan 8.230 nan 0.000 0.485 511 H N 1.341 120.365 119.070 -0.076 0.000 2.646 511 H HA 0.706 5.266 4.556 0.006 0.000 0.328 511 H C -0.954 174.315 175.328 -0.100 0.000 0.998 511 H CA -0.721 55.244 56.048 -0.138 0.000 1.225 511 H CB 0.868 30.474 29.762 -0.259 0.000 1.457 511 H HN 0.762 nan 8.280 nan 0.000 0.505 512 I N 5.865 126.503 120.570 0.112 0.000 2.412 512 I HA 0.236 4.410 4.170 0.006 0.000 0.296 512 I C -0.593 175.484 176.117 -0.068 0.000 0.987 512 I CA -1.018 60.239 61.300 -0.072 0.000 1.180 512 I CB 1.876 39.724 38.000 -0.254 0.000 1.340 512 I HN 0.326 nan 8.210 nan 0.000 0.455 513 V N 7.386 127.202 119.914 -0.163 0.000 2.349 513 V HA 0.370 4.494 4.120 0.006 0.000 0.284 513 V C -0.076 175.834 176.094 -0.307 0.000 1.014 513 V CA -0.480 61.632 62.300 -0.313 0.000 0.826 513 V CB 1.304 32.967 31.823 -0.267 0.000 1.009 513 V HN 0.486 nan 8.190 nan 0.000 0.431 514 L N 5.705 126.680 121.223 -0.413 0.000 2.312 514 L HA 0.669 5.012 4.340 0.006 0.000 0.281 514 L C 0.452 177.160 176.870 -0.270 0.000 1.070 514 L CA 0.089 54.666 54.840 -0.438 0.000 0.805 514 L CB 1.172 42.770 42.059 -0.769 0.000 1.174 514 L HN 0.832 nan 8.230 nan 0.000 0.434 515 E N 0.000 120.181 120.200 -0.031 0.000 2.725 515 E HA 0.000 4.354 4.350 0.006 0.000 0.291 515 E CA 0.000 56.489 56.400 0.148 0.000 0.976 515 E CB 0.000 29.724 29.700 0.039 0.000 0.812 515 E HN 0.000 nan 8.360 nan 0.000 0.440