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 3nlc_1_A DATA FIRST_RESID 2 DATA SEQUENCE IRINEIKLPL DHEEGALLDA ITKKLGIPAE KVISFNVFRR GYDARXXXXI DATA SEQUENCE HLIYTLDIIV EGDETALLAK FANDPHVRQT PDXEYKFVAK APENLTERPI DATA SEQUENCE VIGFGPCGLF AGLVLAQXGF NPIIVERGKE VRERTKDTFG FWRKRTLNPE DATA SEQUENCE SNVQFGEGGA GTFSDGKLYS QVKDPNFYGR KVITEFVEAG APEEILYVSK DATA SEQUENCE PHIGTFKLVT XIEKXRATII ELGGEIRFST RVDDLHXEDG QITGVTLSNG DATA SEQUENCE EEIKSRHVVL AVGHSARDTF EXLHERGVYX EAKPFSVGFR IEHKQSXIDE DATA SEQUENCE ARFGPNAGHP ILGAADYKLV HHCKNGRTVY SFCXCPGGTV VAATSEEGRV DATA SEQUENCE VTNGXSQYSR AERNANSAIV VGISPEVDYP GDPLAGIRFQ RELESNAYKL DATA SEQUENCE GGENYDAPAQ KIGDFLKGRD PSQLGDVEPS FTPGIKLTDL SKALPPFAVE DATA SEQUENCE AIREAIPAFD RKIKGFASED GLLTGVETRT SSPVCIKRGK DFQSVNLKGF DATA SEQUENCE YPAGEGAGYA GGILSAGIDG IKVAEAVARD IVAAXEN 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.076 176.117 -0.067 0.000 1.063 2 I CA 0.000 61.266 61.300 -0.057 0.000 1.566 2 I CB 0.000 37.959 38.000 -0.068 0.000 1.214 3 R N 6.782 127.236 120.500 -0.077 0.000 2.255 3 R HA 0.674 5.014 4.340 -0.000 0.000 0.326 3 R C -1.341 174.923 176.300 -0.061 0.000 0.986 3 R CA -0.520 55.533 56.100 -0.078 0.000 0.847 3 R CB 0.975 31.203 30.300 -0.120 0.000 1.111 3 R HN 0.447 nan 8.270 nan 0.000 0.452 4 I N 4.825 125.365 120.570 -0.051 0.000 2.378 4 I HA 0.253 4.423 4.170 -0.000 0.000 0.291 4 I C -0.426 175.689 176.117 -0.003 0.000 0.992 4 I CA -0.855 60.417 61.300 -0.046 0.000 1.154 4 I CB 1.092 39.037 38.000 -0.091 0.000 1.315 4 I HN 0.770 nan 8.210 nan 0.000 0.448 5 N N 4.382 123.088 118.700 0.010 0.000 2.545 5 N HA 0.398 5.138 4.740 -0.000 0.000 0.289 5 N C -0.209 175.219 175.510 -0.137 0.000 1.279 5 N CA -0.460 52.584 53.050 -0.010 0.000 0.824 5 N CB 1.067 39.569 38.487 0.025 0.000 1.395 5 N HN 0.319 nan 8.380 nan 0.000 0.526 6 E N -1.243 118.872 120.200 -0.142 0.000 2.868 6 E HA -0.161 4.189 4.350 -0.000 0.000 0.278 6 E C -0.872 175.674 176.600 -0.089 0.000 1.009 6 E CA 0.469 56.741 56.400 -0.213 0.000 0.856 6 E CB -1.824 27.497 29.700 -0.633 0.000 1.428 6 E HN 0.658 nan 8.360 nan 0.000 0.423 7 I N 0.870 121.442 120.570 0.003 0.000 2.421 7 I HA 0.126 4.296 4.170 -0.000 0.000 0.291 7 I C 1.101 177.296 176.117 0.130 0.000 1.089 7 I CA 0.650 61.977 61.300 0.045 0.000 1.354 7 I CB 0.386 38.407 38.000 0.035 0.000 1.413 7 I HN 0.068 nan 8.210 nan 0.000 0.513 8 K N 8.084 128.560 120.400 0.127 0.000 2.211 8 K HA 0.818 5.138 4.320 -0.000 0.000 0.275 8 K C -0.974 175.769 176.600 0.240 0.000 1.024 8 K CA -0.332 56.108 56.287 0.254 0.000 0.887 8 K CB 0.937 33.593 32.500 0.261 0.000 1.084 8 K HN 0.613 nan 8.250 nan 0.000 0.463 9 L N 3.568 124.887 121.223 0.161 0.000 2.422 9 L HA 0.509 4.849 4.340 -0.000 0.000 0.264 9 L C -2.435 174.207 176.870 -0.380 0.000 0.984 9 L CA -2.566 52.227 54.840 -0.078 0.000 0.819 9 L CB 2.844 44.803 42.059 -0.167 0.000 1.330 9 L HN 0.485 nan 8.230 nan 0.000 0.410 10 P HA -0.043 nan 4.420 nan 0.000 0.268 10 P C 0.616 177.841 177.300 -0.126 0.000 1.208 10 P CA -0.289 62.513 63.100 -0.497 0.000 0.777 10 P CB 0.877 32.463 31.700 -0.189 0.000 0.875 11 L N 2.105 123.239 121.223 -0.147 0.000 2.043 11 L HA -0.165 4.175 4.340 -0.000 0.000 0.212 11 L C 1.154 177.972 176.870 -0.085 0.000 1.075 11 L CA 2.068 56.824 54.840 -0.139 0.000 0.752 11 L CB -0.973 40.906 42.059 -0.301 0.000 0.891 11 L HN 0.297 nan 8.230 nan 0.000 0.432 12 D N -1.304 119.070 120.400 -0.043 0.000 2.460 12 D HA 0.035 4.675 4.640 -0.000 0.000 0.229 12 D C -0.139 176.130 176.300 -0.051 0.000 1.170 12 D CA -0.054 53.936 54.000 -0.017 0.000 0.827 12 D CB -0.345 40.476 40.800 0.035 0.000 0.973 12 D HN 0.616 nan 8.370 nan 0.000 0.496 13 H N -0.463 118.610 119.070 0.005 0.000 2.871 13 H HA 0.183 4.739 4.556 -0.000 0.000 0.355 13 H C 0.284 175.619 175.328 0.011 0.000 1.092 13 H CA -0.029 56.016 56.048 -0.005 0.000 1.420 13 H CB 0.559 30.308 29.762 -0.020 0.000 1.400 13 H HN -0.115 nan 8.280 nan 0.000 0.604 14 E N 1.029 121.320 120.200 0.151 0.000 2.392 14 E HA -0.013 4.337 4.350 -0.000 0.000 0.256 14 E C 0.277 176.985 176.600 0.179 0.000 1.145 14 E CA -0.690 55.765 56.400 0.093 0.000 0.929 14 E CB 0.549 30.288 29.700 0.065 0.000 0.998 14 E HN 0.656 nan 8.360 nan 0.000 0.442 15 E N 0.328 120.587 120.200 0.098 0.000 2.415 15 E HA -0.039 4.311 4.350 -0.000 0.000 0.262 15 E C 0.485 177.147 176.600 0.103 0.000 1.038 15 E CA 0.887 57.355 56.400 0.113 0.000 0.921 15 E CB 0.694 30.434 29.700 0.068 0.000 0.950 15 E HN 0.730 nan 8.360 nan 0.000 0.438 16 G N 3.154 112.015 108.800 0.101 0.000 2.168 16 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.257 16 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.257 16 G C 0.931 175.817 174.900 -0.024 0.000 0.997 16 G CA 1.023 46.152 45.100 0.048 0.000 0.708 16 G HN 0.699 nan 8.290 nan 0.000 0.520 17 A N -0.575 122.229 122.820 -0.027 0.000 2.015 17 A HA 0.321 4.641 4.320 -0.000 0.000 0.219 17 A C 2.442 179.858 177.584 -0.281 0.000 1.163 17 A CA 1.669 53.623 52.037 -0.137 0.000 0.646 17 A CB -0.198 18.707 19.000 -0.160 0.000 0.806 17 A HN 0.689 nan 8.150 nan 0.000 0.448 18 L N -1.225 119.810 121.223 -0.314 0.000 1.970 18 L HA -0.202 4.137 4.340 -0.000 0.000 0.212 18 L C 2.551 179.155 176.870 -0.444 0.000 1.071 18 L CA 1.512 56.103 54.840 -0.414 0.000 0.751 18 L CB -0.559 41.342 42.059 -0.263 0.000 0.889 18 L HN 0.471 nan 8.230 nan 0.000 0.432 19 L N -0.175 120.831 121.223 -0.362 0.000 2.083 19 L HA -0.235 4.105 4.340 -0.000 0.000 0.209 19 L C 2.084 178.799 176.870 -0.258 0.000 1.083 19 L CA 1.825 56.433 54.840 -0.385 0.000 0.752 19 L CB -0.700 41.262 42.059 -0.162 0.000 0.899 19 L HN 0.223 nan 8.230 nan 0.000 0.433 20 D N -0.152 120.138 120.400 -0.183 0.000 2.123 20 D HA -0.168 4.472 4.640 -0.000 0.000 0.196 20 D C 2.137 178.348 176.300 -0.149 0.000 0.992 20 D CA 1.550 55.470 54.000 -0.133 0.000 0.833 20 D CB -0.080 40.661 40.800 -0.099 0.000 0.954 20 D HN 0.517 nan 8.370 nan 0.000 0.455 21 A N 0.733 123.434 122.820 -0.199 0.000 2.014 21 A HA -0.086 4.234 4.320 -0.000 0.000 0.218 21 A C 2.162 179.626 177.584 -0.199 0.000 1.163 21 A CA 0.492 52.419 52.037 -0.184 0.000 0.652 21 A CB -0.273 18.598 19.000 -0.215 0.000 0.808 21 A HN 0.107 nan 8.150 nan 0.000 0.449 22 I N 0.893 121.300 120.570 -0.271 0.000 2.202 22 I HA -0.193 3.977 4.170 -0.000 0.000 0.242 22 I C 2.849 178.859 176.117 -0.179 0.000 1.091 22 I CA 2.279 63.419 61.300 -0.267 0.000 1.368 22 I CB -1.890 35.886 38.000 -0.373 0.000 1.058 22 I HN 0.550 nan 8.210 nan 0.000 0.410 23 T N -1.067 113.398 114.554 -0.148 0.000 2.812 23 T HA -0.127 4.223 4.350 -0.000 0.000 0.264 23 T C 1.905 176.572 174.700 -0.056 0.000 1.042 23 T CA 0.843 62.890 62.100 -0.088 0.000 1.140 23 T CB -0.292 68.534 68.868 -0.071 0.000 0.870 23 T HN 0.244 nan 8.240 nan 0.000 0.445 24 K N 1.040 121.403 120.400 -0.062 0.000 2.009 24 K HA -0.110 4.210 4.320 -0.000 0.000 0.210 24 K C 2.481 179.071 176.600 -0.016 0.000 1.049 24 K CA 1.732 58.001 56.287 -0.031 0.000 0.929 24 K CB -0.216 32.262 32.500 -0.036 0.000 0.714 24 K HN 0.246 nan 8.250 nan 0.000 0.440 25 K N 1.528 121.894 120.400 -0.056 0.000 2.026 25 K HA -0.069 4.251 4.320 -0.000 0.000 0.208 25 K C 1.594 178.134 176.600 -0.100 0.000 1.048 25 K CA 1.408 57.655 56.287 -0.067 0.000 0.929 25 K CB -0.157 32.272 32.500 -0.119 0.000 0.713 25 K HN 0.082 nan 8.250 nan 0.000 0.439 26 L N -0.231 120.901 121.223 -0.152 0.000 2.611 26 L HA 0.237 4.577 4.340 -0.000 0.000 0.229 26 L C 0.882 177.846 176.870 0.158 0.000 1.137 26 L CA 0.251 54.974 54.840 -0.195 0.000 0.901 26 L CB -0.268 41.638 42.059 -0.255 0.000 1.098 26 L HN 0.554 nan 8.230 nan 0.000 0.456 27 G N 2.045 110.923 108.800 0.130 0.000 2.296 27 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.282 27 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.282 27 G C 0.196 175.142 174.900 0.077 0.000 1.014 27 G CA 0.937 46.107 45.100 0.117 0.000 0.812 27 G HN 0.497 nan 8.290 nan 0.000 0.508 28 I N -2.249 118.346 120.570 0.041 0.000 2.607 28 I HA 0.820 4.990 4.170 -0.000 0.000 0.305 28 I C -1.808 174.308 176.117 -0.002 0.000 0.995 28 I CA -3.473 57.840 61.300 0.023 0.000 1.148 28 I CB 1.606 39.617 38.000 0.018 0.000 1.323 28 I HN -0.088 nan 8.210 nan 0.000 0.461 29 P HA 0.209 nan 4.420 nan 0.000 0.276 29 P C 0.460 177.752 177.300 -0.014 0.000 1.252 29 P CA -0.418 62.678 63.100 -0.007 0.000 0.802 29 P CB 1.256 32.956 31.700 -0.000 0.000 1.035 30 A N 1.712 124.521 122.820 -0.018 0.000 1.958 30 A HA -0.252 4.068 4.320 -0.000 0.000 0.221 30 A C 1.863 179.445 177.584 -0.003 0.000 1.178 30 A CA 2.023 54.050 52.037 -0.017 0.000 0.642 30 A CB -1.304 17.690 19.000 -0.011 0.000 0.816 30 A HN 0.580 nan 8.150 nan 0.000 0.453 31 E N -0.290 119.911 120.200 0.001 0.000 2.338 31 E HA -0.061 4.289 4.350 -0.000 0.000 0.197 31 E C 1.728 178.333 176.600 0.009 0.000 1.007 31 E CA 0.793 57.198 56.400 0.007 0.000 0.849 31 E CB 0.070 29.774 29.700 0.006 0.000 0.774 31 E HN 0.448 nan 8.360 nan 0.000 0.506 32 K N -0.187 120.216 120.400 0.005 0.000 2.356 32 K HA 0.130 4.450 4.320 -0.000 0.000 0.195 32 K C 0.079 176.684 176.600 0.009 0.000 1.037 32 K CA 0.105 56.397 56.287 0.008 0.000 1.014 32 K CB 0.438 32.943 32.500 0.008 0.000 0.815 32 K HN -0.015 nan 8.250 nan 0.000 0.507 33 V N 4.349 124.268 119.914 0.008 0.000 2.364 33 V HA -0.033 4.087 4.120 -0.000 0.000 0.252 33 V C 1.765 177.888 176.094 0.048 0.000 1.075 33 V CA -0.007 62.306 62.300 0.022 0.000 1.033 33 V CB -0.195 31.635 31.823 0.011 0.000 1.116 33 V HN 0.052 nan 8.190 nan 0.000 0.488 34 I N 3.358 123.955 120.570 0.044 0.000 2.142 34 I HA -0.071 4.099 4.170 -0.000 0.000 0.240 34 I C 1.172 177.326 176.117 0.062 0.000 1.078 34 I CA 1.483 62.809 61.300 0.043 0.000 1.343 34 I CB -0.680 37.338 38.000 0.029 0.000 1.046 34 I HN 0.808 nan 8.210 nan 0.000 0.405 35 S N -0.346 115.407 115.700 0.087 0.000 2.611 35 S HA 0.638 5.108 4.470 -0.000 0.000 0.268 35 S C -0.909 173.819 174.600 0.214 0.000 1.156 35 S CA -0.918 57.349 58.200 0.112 0.000 0.817 35 S CB 2.083 65.296 63.200 0.022 0.000 1.122 35 S HN 0.142 nan 8.310 nan 0.000 0.466 36 F N -0.639 119.298 119.950 -0.022 0.000 2.613 36 F HA 0.817 5.344 4.527 -0.000 0.000 0.310 36 F C -1.234 174.555 175.800 -0.017 0.000 1.085 36 F CA -1.003 56.982 58.000 -0.026 0.000 0.945 36 F CB 0.995 39.969 39.000 -0.043 0.000 1.298 36 F HN 0.539 nan 8.300 nan 0.000 0.455 37 N N 1.001 119.728 118.700 0.045 0.000 2.430 37 N HA 0.523 5.263 4.740 -0.000 0.000 0.298 37 N C -1.347 174.205 175.510 0.070 0.000 1.130 37 N CA -0.690 52.348 53.050 -0.021 0.000 0.894 37 N CB 2.562 41.091 38.487 0.070 0.000 1.209 37 N HN 0.535 nan 8.380 nan 0.000 0.503 38 V N 2.515 122.378 119.914 -0.086 0.000 2.385 38 V HA 0.144 4.264 4.120 -0.000 0.000 0.269 38 V C 0.664 176.765 176.094 0.011 0.000 1.043 38 V CA -0.244 61.979 62.300 -0.128 0.000 0.906 38 V CB 0.190 31.623 31.823 -0.651 0.000 0.995 38 V HN 0.647 nan 8.190 nan 0.000 0.467 39 F N 4.941 124.924 119.950 0.055 0.000 2.619 39 F HA 0.433 4.960 4.527 -0.000 0.000 0.293 39 F C 0.962 176.873 175.800 0.186 0.000 1.119 39 F CA 0.038 58.114 58.000 0.126 0.000 1.445 39 F CB 0.403 39.459 39.000 0.093 0.000 1.119 39 F HN 0.434 nan 8.300 nan 0.000 0.573 40 R N 0.834 121.449 120.500 0.192 0.000 2.560 40 R HA 0.323 4.663 4.340 -0.000 0.000 0.267 40 R C -1.743 174.617 176.300 0.099 0.000 1.150 40 R CA -0.547 55.620 56.100 0.112 0.000 0.997 40 R CB 0.943 31.310 30.300 0.111 0.000 1.250 40 R HN 0.127 nan 8.270 nan 0.000 0.433 41 R N 2.820 123.374 120.500 0.090 0.000 2.435 41 R HA 0.675 5.015 4.340 -0.000 0.000 0.308 41 R C -0.941 175.322 176.300 -0.061 0.000 0.975 41 R CA -0.436 55.575 56.100 -0.150 0.000 0.867 41 R CB 1.433 31.656 30.300 -0.129 0.000 1.171 41 R HN 0.798 nan 8.270 nan 0.000 0.470 42 G N 2.239 110.982 108.800 -0.094 0.000 3.140 42 G HA2 0.595 4.555 3.960 -0.000 0.000 0.271 42 G HA3 0.595 4.555 3.960 -0.000 0.000 0.271 42 G C -1.709 173.231 174.900 0.066 0.000 1.370 42 G CA -0.629 44.449 45.100 -0.036 0.000 1.014 42 G HN 0.566 nan 8.290 nan 0.000 0.541 43 Y N -2.070 118.221 120.300 -0.014 0.000 2.624 43 Y HA 0.640 5.190 4.550 -0.000 0.000 0.334 43 Y C -1.653 174.268 175.900 0.034 0.000 1.155 43 Y CA -1.570 56.534 58.100 0.008 0.000 1.046 43 Y CB 1.689 40.147 38.460 -0.004 0.000 1.316 43 Y HN 0.420 nan 8.280 nan 0.000 0.457 44 D N 2.211 122.748 120.400 0.228 0.000 2.380 44 D HA 0.371 5.011 4.640 -0.000 0.000 0.230 44 D C -0.183 176.257 176.300 0.233 0.000 1.154 44 D CA -0.072 54.012 54.000 0.140 0.000 0.859 44 D CB 1.406 42.269 40.800 0.104 0.000 1.045 44 D HN 0.893 nan 8.370 nan 0.000 0.495 45 A N 5.981 128.909 122.820 0.181 0.000 3.046 45 A HA 0.137 4.457 4.320 -0.000 0.000 0.259 45 A C 0.481 178.170 177.584 0.175 0.000 1.843 45 A CA -0.171 52.024 52.037 0.263 0.000 1.451 45 A CB -0.329 18.780 19.000 0.182 0.000 1.025 45 A HN 0.370 nan 8.150 nan 0.000 0.625 52 H N 2.689 121.780 119.070 0.035 0.000 2.856 52 H HA 0.735 5.291 4.556 -0.000 0.000 0.355 52 H C -1.445 173.945 175.328 0.104 0.000 1.079 52 H CA -0.395 55.694 56.048 0.069 0.000 1.240 52 H CB 2.106 31.910 29.762 0.070 0.000 1.701 52 H HN 0.738 nan 8.280 nan 0.000 0.527 53 L N 4.581 125.882 121.223 0.129 0.000 2.418 53 L HA 0.363 4.703 4.340 -0.000 0.000 0.265 53 L C 0.150 177.105 176.870 0.141 0.000 1.143 53 L CA -0.381 54.533 54.840 0.125 0.000 0.809 53 L CB 0.894 43.039 42.059 0.144 0.000 1.124 53 L HN 0.412 nan 8.230 nan 0.000 0.456 54 I N 2.012 122.585 120.570 0.005 0.000 2.439 54 I HA 0.304 4.474 4.170 -0.000 0.000 0.283 54 I C -1.037 175.040 176.117 -0.067 0.000 1.023 54 I CA -0.548 60.776 61.300 0.041 0.000 1.100 54 I CB 0.998 39.021 38.000 0.039 0.000 1.238 54 I HN 0.374 nan 8.210 nan 0.000 0.445 55 Y N 3.350 123.681 120.300 0.053 0.000 2.453 55 Y HA 0.527 5.077 4.550 -0.000 0.000 0.326 55 Y C 0.598 176.528 175.900 0.050 0.000 1.186 55 Y CA -0.730 57.403 58.100 0.054 0.000 1.200 55 Y CB 1.961 40.434 38.460 0.022 0.000 1.247 55 Y HN 0.318 nan 8.280 nan 0.000 0.482 56 T N 4.020 118.730 114.554 0.261 0.000 2.847 56 T HA 0.552 4.902 4.350 -0.000 0.000 0.291 56 T C -0.832 174.015 174.700 0.245 0.000 0.998 56 T CA -0.630 61.602 62.100 0.220 0.000 0.967 56 T CB 0.144 69.185 68.868 0.289 0.000 0.954 56 T HN 0.337 nan 8.240 nan 0.000 0.441 57 L N 2.962 124.275 121.223 0.151 0.000 2.317 57 L HA 0.592 4.932 4.340 -0.000 0.000 0.281 57 L C -0.300 176.626 176.870 0.093 0.000 1.024 57 L CA -1.107 53.824 54.840 0.151 0.000 0.810 57 L CB 1.457 43.567 42.059 0.084 0.000 1.240 57 L HN 0.441 nan 8.230 nan 0.000 0.427 58 D N 3.487 123.960 120.400 0.122 0.000 2.233 58 D HA 0.573 5.213 4.640 -0.000 0.000 0.240 58 D C -0.531 175.823 176.300 0.090 0.000 1.074 58 D CA 0.027 54.056 54.000 0.048 0.000 0.838 58 D CB 2.215 43.024 40.800 0.015 0.000 1.124 58 D HN 0.217 nan 8.370 nan 0.000 0.475 59 I N 2.670 123.265 120.570 0.041 0.000 2.436 59 I HA 0.326 4.496 4.170 -0.000 0.000 0.289 59 I C -0.001 176.134 176.117 0.030 0.000 1.010 59 I CA -0.683 60.653 61.300 0.059 0.000 1.098 59 I CB 2.009 40.004 38.000 -0.008 0.000 1.266 59 I HN 0.117 nan 8.210 nan 0.000 0.434 60 I N 7.003 127.602 120.570 0.049 0.000 2.301 60 I HA 0.265 4.435 4.170 -0.000 0.000 0.292 60 I C 0.025 176.157 176.117 0.024 0.000 1.046 60 I CA -0.785 60.531 61.300 0.027 0.000 1.282 60 I CB 0.774 38.790 38.000 0.027 0.000 1.409 60 I HN 0.289 nan 8.210 nan 0.000 0.484 61 V N 3.072 122.992 119.914 0.010 0.000 2.617 61 V HA 0.484 4.604 4.120 -0.000 0.000 0.298 61 V C 0.126 176.227 176.094 0.012 0.000 1.048 61 V CA -0.830 61.475 62.300 0.009 0.000 0.964 61 V CB 1.474 33.298 31.823 0.002 0.000 1.004 61 V HN 0.859 nan 8.190 nan 0.000 0.466 62 E N 2.756 122.964 120.200 0.013 0.000 2.373 62 E HA 0.638 4.988 4.350 -0.000 0.000 0.263 62 E C 0.477 177.084 176.600 0.013 0.000 1.073 62 E CA 0.086 56.494 56.400 0.012 0.000 0.894 62 E CB 1.053 30.760 29.700 0.012 0.000 1.008 62 E HN 1.821 nan 8.360 nan 0.000 0.420 63 G N 0.889 109.696 108.800 0.011 0.000 2.545 63 G HA2 -0.127 3.832 3.960 -0.000 0.000 0.216 63 G HA3 -0.127 3.832 3.960 -0.000 0.000 0.216 63 G C -0.342 174.565 174.900 0.012 0.000 1.314 63 G CA -0.281 44.825 45.100 0.012 0.000 0.906 63 G HN 1.046 nan 8.290 nan 0.000 0.563 64 D N 1.032 121.440 120.400 0.014 0.000 2.435 64 D HA 0.514 5.154 4.640 -0.000 0.000 0.230 64 D C 1.622 177.934 176.300 0.021 0.000 1.215 64 D CA 0.922 54.931 54.000 0.015 0.000 0.947 64 D CB 0.055 40.863 40.800 0.013 0.000 1.048 64 D HN 0.763 nan 8.370 nan 0.000 0.512 65 E N 0.367 120.578 120.200 0.018 0.000 2.106 65 E HA -0.206 4.144 4.350 -0.000 0.000 0.192 65 E C 1.957 178.574 176.600 0.028 0.000 0.984 65 E CA 1.641 58.054 56.400 0.022 0.000 0.806 65 E CB -0.901 28.806 29.700 0.010 0.000 0.750 65 E HN 0.483 nan 8.360 nan 0.000 0.458 66 T N 0.594 115.160 114.554 0.020 0.000 2.685 66 T HA -0.187 4.163 4.350 -0.000 0.000 0.268 66 T C 1.929 176.647 174.700 0.029 0.000 1.034 66 T CA 2.417 64.529 62.100 0.021 0.000 1.149 66 T CB -0.347 68.529 68.868 0.013 0.000 0.860 66 T HN 0.361 nan 8.240 nan 0.000 0.449 67 A N 0.611 123.448 122.820 0.029 0.000 1.897 67 A HA 0.136 4.456 4.320 -0.000 0.000 0.215 67 A C 2.247 179.863 177.584 0.052 0.000 1.181 67 A CA 1.484 53.539 52.037 0.029 0.000 0.620 67 A CB -0.850 18.163 19.000 0.021 0.000 0.821 67 A HN 0.530 nan 8.150 nan 0.000 0.443 68 L N -0.285 120.983 121.223 0.076 0.000 2.083 68 L HA -0.067 4.273 4.340 -0.000 0.000 0.209 68 L C 2.274 179.282 176.870 0.229 0.000 1.083 68 L CA 1.473 56.401 54.840 0.148 0.000 0.752 68 L CB -0.417 41.721 42.059 0.132 0.000 0.899 68 L HN 0.398 nan 8.230 nan 0.000 0.433 69 L N -0.928 120.380 121.223 0.142 0.000 2.017 69 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 69 L C 2.686 179.643 176.870 0.145 0.000 1.073 69 L CA 1.215 56.143 54.840 0.146 0.000 0.745 69 L CB -0.894 41.206 42.059 0.069 0.000 0.894 69 L HN 0.358 nan 8.230 nan 0.000 0.432 70 A N 0.100 122.968 122.820 0.079 0.000 1.927 70 A HA -0.276 4.044 4.320 -0.000 0.000 0.220 70 A C 2.193 179.780 177.584 0.006 0.000 1.185 70 A CA 1.949 54.008 52.037 0.037 0.000 0.639 70 A CB -0.475 18.534 19.000 0.016 0.000 0.820 70 A HN 0.363 nan 8.150 nan 0.000 0.451 71 K N -2.103 118.285 120.400 -0.020 0.000 2.555 71 K HA 0.076 4.396 4.320 -0.000 0.000 0.193 71 K C -0.029 176.318 176.600 -0.421 0.000 1.032 71 K CA 0.588 56.752 56.287 -0.205 0.000 1.004 71 K CB -0.117 32.223 32.500 -0.266 0.000 0.804 71 K HN 0.605 nan 8.250 nan 0.000 0.496 72 F N -1.359 118.584 119.950 -0.011 0.000 2.798 72 F HA 0.245 4.772 4.527 -0.000 0.000 0.328 72 F C 1.694 177.485 175.800 -0.015 0.000 1.098 72 F CA -0.393 57.600 58.000 -0.012 0.000 1.172 72 F CB 0.347 39.341 39.000 -0.009 0.000 1.072 72 F HN -0.110 nan 8.300 nan 0.000 0.555 73 A N 0.790 123.673 122.820 0.105 0.000 1.969 73 A HA -0.375 3.945 4.320 -0.000 0.000 0.223 73 A C 1.877 179.486 177.584 0.041 0.000 1.218 73 A CA 2.694 54.765 52.037 0.056 0.000 0.667 73 A CB -0.937 18.075 19.000 0.021 0.000 0.826 73 A HN 0.450 nan 8.150 nan 0.000 0.472 74 N N -0.361 118.356 118.700 0.028 0.000 2.515 74 N HA -0.016 4.724 4.740 -0.000 0.000 0.191 74 N C -0.462 175.059 175.510 0.019 0.000 1.182 74 N CA 0.376 53.433 53.050 0.011 0.000 0.879 74 N CB -0.015 38.467 38.487 -0.008 0.000 0.984 74 N HN 0.398 nan 8.380 nan 0.000 0.453 75 D N -0.357 120.079 120.400 0.061 0.000 2.392 75 D HA 0.168 4.808 4.640 -0.000 0.000 0.228 75 D C -1.673 174.615 176.300 -0.019 0.000 1.074 75 D CA -2.122 51.903 54.000 0.042 0.000 0.838 75 D CB 1.746 42.647 40.800 0.168 0.000 1.067 75 D HN 0.102 nan 8.370 nan 0.000 0.511 76 P HA -0.107 nan 4.420 nan 0.000 0.217 76 P C 0.546 177.811 177.300 -0.058 0.000 1.151 76 P CA 1.076 64.090 63.100 -0.143 0.000 0.828 76 P CB 0.129 31.662 31.700 -0.279 0.000 0.788 77 H N -1.133 117.947 119.070 0.017 0.000 2.547 77 H HA 0.236 4.792 4.556 -0.000 0.000 0.274 77 H C -0.101 175.206 175.328 -0.035 0.000 1.024 77 H CA -0.598 55.450 56.048 -0.001 0.000 1.155 77 H CB 0.051 29.815 29.762 0.003 0.000 1.344 77 H HN -0.085 nan 8.280 nan 0.000 0.598 78 V N 1.380 121.323 119.914 0.049 0.000 2.340 78 V HA 0.520 4.640 4.120 -0.000 0.000 0.277 78 V C 0.259 176.350 176.094 -0.004 0.000 1.017 78 V CA -0.646 61.636 62.300 -0.030 0.000 0.820 78 V CB 0.793 32.540 31.823 -0.126 0.000 1.028 78 V HN 0.457 nan 8.190 nan 0.000 0.436 79 R N 2.766 123.258 120.500 -0.013 0.000 2.902 79 R HA 0.897 5.237 4.340 -0.000 0.000 0.258 79 R C -0.204 176.080 176.300 -0.027 0.000 1.071 79 R CA -0.877 55.218 56.100 -0.009 0.000 1.024 79 R CB 0.829 31.126 30.300 -0.005 0.000 1.184 79 R HN 0.763 nan 8.270 nan 0.000 0.492 80 Q N 0.593 120.380 119.800 -0.022 0.000 2.286 80 Q HA 0.283 4.623 4.340 -0.000 0.000 0.257 80 Q C -0.683 175.282 176.000 -0.058 0.000 0.941 80 Q CA 0.124 55.908 55.803 -0.033 0.000 0.912 80 Q CB 1.171 29.898 28.738 -0.018 0.000 1.192 80 Q HN 0.669 nan 8.270 nan 0.000 0.410 81 T N 7.528 122.033 114.554 -0.081 0.000 2.817 81 T HA 0.188 4.538 4.350 -0.000 0.000 0.295 81 T C -2.123 172.501 174.700 -0.126 0.000 0.958 81 T CA -0.707 61.314 62.100 -0.131 0.000 1.157 81 T CB 0.119 68.903 68.868 -0.140 0.000 0.898 81 T HN 0.622 nan 8.240 nan 0.000 0.536 82 P HA 0.114 nan 4.420 nan 0.000 0.268 82 P C 0.123 177.317 177.300 -0.177 0.000 1.208 82 P CA -0.383 62.655 63.100 -0.102 0.000 0.777 82 P CB 0.519 32.202 31.700 -0.028 0.000 0.875 86 Y N 3.250 123.470 120.300 -0.134 0.000 2.610 86 Y HA 0.421 4.971 4.550 -0.000 0.000 0.332 86 Y C -0.116 175.638 175.900 -0.243 0.000 1.201 86 Y CA 0.990 58.969 58.100 -0.201 0.000 1.465 86 Y CB 0.347 38.651 38.460 -0.261 0.000 1.283 86 Y HN 0.520 nan 8.280 nan 0.000 0.563 87 K N 7.255 126.978 120.400 -1.128 0.000 2.316 87 K HA 0.413 4.733 4.320 -0.000 0.000 0.267 87 K C -1.250 174.753 176.600 -0.995 0.000 1.025 87 K CA -0.540 55.282 56.287 -0.775 0.000 0.896 87 K CB -0.324 31.931 32.500 -0.409 0.000 1.124 87 K HN 0.647 nan 8.250 nan 0.000 0.451 88 F N 2.300 122.038 119.950 -0.353 0.000 2.533 88 F HA 0.057 4.584 4.527 -0.000 0.000 0.378 88 F C 2.014 177.770 175.800 -0.073 0.000 1.070 88 F CA -0.010 57.934 58.000 -0.093 0.000 1.172 88 F CB 1.013 40.053 39.000 0.066 0.000 1.085 88 F HN 0.467 nan 8.300 nan 0.000 0.552 89 V N 1.434 121.411 119.914 0.105 0.000 3.141 89 V HA 0.365 4.485 4.120 -0.000 0.000 0.265 89 V C 0.801 176.964 176.094 0.116 0.000 1.126 89 V CA 1.053 63.395 62.300 0.070 0.000 1.141 89 V CB -1.161 30.697 31.823 0.057 0.000 0.743 89 V HN 0.791 nan 8.190 nan 0.000 0.492 90 A N -0.681 122.249 122.820 0.183 0.000 2.483 90 A HA 0.734 5.054 4.320 -0.000 0.000 0.294 90 A C -0.996 176.709 177.584 0.201 0.000 1.077 90 A CA -0.558 51.586 52.037 0.179 0.000 0.633 90 A CB 1.237 20.357 19.000 0.200 0.000 1.318 90 A HN 0.299 nan 8.150 nan 0.000 0.455 91 K N -0.064 120.423 120.400 0.145 0.000 2.502 91 K HA 0.712 5.032 4.320 -0.000 0.000 0.257 91 K C -0.556 175.949 176.600 -0.157 0.000 0.938 91 K CA -0.210 56.091 56.287 0.024 0.000 0.819 91 K CB 2.181 34.654 32.500 -0.046 0.000 1.333 91 K HN 1.564 nan 8.250 nan 0.000 0.434 92 A N 4.371 126.829 122.820 -0.603 0.000 2.492 92 A HA 0.307 4.627 4.320 -0.000 0.000 0.254 92 A C -2.131 175.174 177.584 -0.465 0.000 1.091 92 A CA -1.024 50.348 52.037 -1.109 0.000 0.768 92 A CB -0.501 17.538 19.000 -1.602 0.000 1.028 92 A HN 0.487 nan 8.150 nan 0.000 0.498 93 P HA 0.238 nan 4.420 nan 0.000 0.266 93 P C 0.762 177.967 177.300 -0.157 0.000 1.195 93 P CA 0.726 63.733 63.100 -0.154 0.000 0.768 93 P CB 0.407 32.060 31.700 -0.078 0.000 0.838 94 E N 2.514 122.647 120.200 -0.111 0.000 2.409 94 E HA -0.184 4.166 4.350 -0.000 0.000 0.198 94 E C 1.409 177.967 176.600 -0.070 0.000 1.024 94 E CA 1.153 57.497 56.400 -0.094 0.000 0.861 94 E CB -1.024 28.635 29.700 -0.070 0.000 0.788 94 E HN 0.537 nan 8.360 nan 0.000 0.521 95 N N -0.292 118.374 118.700 -0.057 0.000 2.084 95 N HA -0.069 4.670 4.740 -0.000 0.000 0.190 95 N C 0.609 176.101 175.510 -0.031 0.000 1.030 95 N CA 0.415 53.445 53.050 -0.033 0.000 0.849 95 N CB -0.328 38.149 38.487 -0.017 0.000 1.012 95 N HN 0.337 nan 8.380 nan 0.000 0.423 96 L N 1.083 122.278 121.223 -0.047 0.000 2.811 96 L HA -0.188 4.152 4.340 -0.000 0.000 0.304 96 L C 1.619 178.482 176.870 -0.012 0.000 1.227 96 L CA 1.458 56.281 54.840 -0.028 0.000 0.880 96 L CB 0.147 42.163 42.059 -0.072 0.000 1.169 96 L HN 0.382 nan 8.230 nan 0.000 0.498 97 T N 0.707 115.271 114.554 0.015 0.000 2.986 97 T HA 0.431 4.781 4.350 -0.000 0.000 0.264 97 T C 0.585 175.307 174.700 0.036 0.000 0.964 97 T CA 0.557 62.669 62.100 0.019 0.000 0.895 97 T CB -0.042 68.838 68.868 0.020 0.000 1.163 97 T HN 0.599 nan 8.240 nan 0.000 0.517 98 E N 1.387 121.622 120.200 0.059 0.000 2.109 98 E HA 0.668 5.018 4.350 -0.000 0.000 0.278 98 E C -0.596 176.061 176.600 0.096 0.000 0.954 98 E CA -0.897 55.554 56.400 0.085 0.000 0.779 98 E CB 0.436 30.210 29.700 0.123 0.000 1.093 98 E HN 0.529 nan 8.360 nan 0.000 0.401 99 R N 3.776 124.322 120.500 0.077 0.000 2.234 99 R HA 0.307 4.647 4.340 -0.000 0.000 0.324 99 R C -2.201 174.150 176.300 0.084 0.000 1.054 99 R CA -1.578 54.567 56.100 0.076 0.000 0.912 99 R CB 1.094 31.419 30.300 0.042 0.000 1.030 99 R HN 0.479 nan 8.270 nan 0.000 0.455 100 P HA -0.036 nan 4.420 nan 0.000 0.266 100 P C -0.464 176.856 177.300 0.034 0.000 1.195 100 P CA 0.239 63.380 63.100 0.068 0.000 0.768 100 P CB 0.700 32.388 31.700 -0.021 0.000 0.838 101 I N 3.085 123.680 120.570 0.043 0.000 2.437 101 I HA 0.277 4.447 4.170 -0.000 0.000 0.298 101 I C 0.349 176.473 176.117 0.011 0.000 0.984 101 I CA -0.811 60.500 61.300 0.018 0.000 1.214 101 I CB 1.585 39.602 38.000 0.029 0.000 1.365 101 I HN 0.070 nan 8.210 nan 0.000 0.469 102 V N 7.053 126.961 119.914 -0.010 0.000 2.444 102 V HA 0.432 4.552 4.120 -0.000 0.000 0.294 102 V C -0.050 176.044 176.094 0.001 0.000 1.022 102 V CA -0.539 61.759 62.300 -0.002 0.000 0.850 102 V CB 2.029 33.849 31.823 -0.006 0.000 0.992 102 V HN 0.421 nan 8.190 nan 0.000 0.426 103 I N 4.650 125.237 120.570 0.029 0.000 2.307 103 I HA 0.769 4.939 4.170 -0.000 0.000 0.289 103 I C 0.702 176.837 176.117 0.029 0.000 1.021 103 I CA 0.025 61.338 61.300 0.022 0.000 1.224 103 I CB 1.127 39.159 38.000 0.053 0.000 1.376 103 I HN 0.851 nan 8.210 nan 0.000 0.470 104 G N 4.791 113.604 108.800 0.021 0.000 2.770 104 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.686 104 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.686 104 G C -1.014 173.990 174.900 0.174 0.000 1.180 104 G CA -0.883 44.257 45.100 0.066 0.000 0.767 104 G HN 0.452 nan 8.290 nan 0.000 0.646 105 F N 3.046 122.989 119.950 -0.011 0.000 2.761 105 F HA 0.578 5.105 4.527 -0.000 0.000 0.367 105 F C 0.986 176.823 175.800 0.063 0.000 1.386 105 F CA -0.102 57.900 58.000 0.003 0.000 1.177 105 F CB 0.233 39.211 39.000 -0.037 0.000 1.092 105 F HN 0.836 nan 8.300 nan 0.000 0.517 106 G N 1.320 110.129 108.800 0.014 0.000 2.525 106 G HA2 0.301 4.261 3.960 -0.000 0.000 0.287 106 G HA3 0.301 4.261 3.960 -0.000 0.000 0.287 106 G C -1.689 173.170 174.900 -0.069 0.000 1.350 106 G CA -1.132 43.952 45.100 -0.027 0.000 1.039 106 G HN 0.079 nan 8.290 nan 0.000 0.513 107 P HA -0.126 nan 4.420 nan 0.000 0.216 107 P C 2.079 179.475 177.300 0.160 0.000 1.150 107 P CA 1.084 64.259 63.100 0.125 0.000 0.843 107 P CB 0.079 31.881 31.700 0.169 0.000 0.787 108 C N -0.640 118.722 119.300 0.102 0.000 2.462 108 C HA 0.052 4.512 4.460 -0.000 0.000 0.278 108 C C 2.974 178.020 174.990 0.094 0.000 1.253 108 C CA 1.614 60.690 59.018 0.097 0.000 1.713 108 C CB -1.814 25.972 27.740 0.077 0.000 2.049 108 C HN 0.273 nan 8.230 nan 0.000 0.477 109 G N 0.604 109.453 108.800 0.083 0.000 2.442 109 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.219 109 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.219 109 G C 1.512 176.491 174.900 0.132 0.000 1.141 109 G CA 1.140 46.307 45.100 0.111 0.000 0.763 109 G HN 0.582 nan 8.290 nan 0.000 0.554 110 L N -0.456 120.775 121.223 0.013 0.000 1.990 110 L HA 0.003 4.343 4.340 -0.000 0.000 0.213 110 L C 2.482 179.289 176.870 -0.105 0.000 1.072 110 L CA 1.918 56.681 54.840 -0.128 0.000 0.755 110 L CB -0.618 41.233 42.059 -0.347 0.000 0.889 110 L HN 0.202 nan 8.230 nan 0.000 0.432 111 F N -0.571 119.364 119.950 -0.025 0.000 2.335 111 F HA 0.078 4.605 4.527 -0.000 0.000 0.296 111 F C 2.450 178.219 175.800 -0.052 0.000 1.091 111 F CA 0.930 58.899 58.000 -0.052 0.000 1.399 111 F CB -0.863 38.070 39.000 -0.111 0.000 1.067 111 F HN 0.189 nan 8.300 nan 0.000 0.520 112 A N 0.363 123.239 122.820 0.092 0.000 1.892 112 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 112 A C 2.525 180.106 177.584 -0.005 0.000 1.188 112 A CA 2.088 54.124 52.037 -0.001 0.000 0.631 112 A CB -1.584 17.396 19.000 -0.033 0.000 0.822 112 A HN 0.407 nan 8.150 nan 0.000 0.447 113 G N -0.782 108.034 108.800 0.027 0.000 2.403 113 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.216 113 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.216 113 G C 1.477 176.390 174.900 0.022 0.000 1.154 113 G CA 1.029 46.145 45.100 0.027 0.000 0.784 113 G HN 0.477 nan 8.290 nan 0.000 0.538 114 L N 0.961 122.181 121.223 -0.005 0.000 2.027 114 L HA 0.025 4.365 4.340 -0.000 0.000 0.206 114 L C 2.872 179.778 176.870 0.060 0.000 1.074 114 L CA 1.466 56.290 54.840 -0.026 0.000 0.745 114 L CB -0.451 41.490 42.059 -0.197 0.000 0.898 114 L HN 0.070 nan 8.230 nan 0.000 0.433 115 V N -0.389 119.582 119.914 0.095 0.000 2.358 115 V HA -0.280 3.840 4.120 -0.000 0.000 0.246 115 V C 2.569 178.774 176.094 0.184 0.000 1.047 115 V CA 1.877 64.301 62.300 0.207 0.000 1.035 115 V CB -0.665 31.259 31.823 0.168 0.000 0.658 115 V HN 0.420 nan 8.190 nan 0.000 0.452 116 L N 0.227 121.492 121.223 0.069 0.000 2.046 116 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 116 L C 2.729 179.697 176.870 0.164 0.000 1.077 116 L CA 1.675 56.544 54.840 0.049 0.000 0.747 116 L CB -0.737 41.286 42.059 -0.059 0.000 0.896 116 L HN 0.377 nan 8.230 nan 0.000 0.432 117 A N -0.929 121.948 122.820 0.096 0.000 1.930 117 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 117 A C 1.465 179.075 177.584 0.044 0.000 1.175 117 A CA 0.681 52.758 52.037 0.067 0.000 0.627 117 A CB -0.318 18.699 19.000 0.029 0.000 0.815 117 A HN 0.390 nan 8.150 nan 0.000 0.443 121 F N 1.330 121.249 119.950 -0.051 0.000 2.748 121 F HA 0.171 4.698 4.527 -0.000 0.000 0.299 121 F C 1.286 177.059 175.800 -0.046 0.000 1.154 121 F CA 0.354 58.324 58.000 -0.050 0.000 1.446 121 F CB 0.158 39.123 39.000 -0.059 0.000 1.112 121 F HN 0.085 nan 8.300 nan 0.000 0.584 122 N N 0.060 118.812 118.700 0.088 0.000 2.696 122 N HA -0.141 4.599 4.740 -0.000 0.000 0.256 122 N C -2.684 172.850 175.510 0.039 0.000 1.031 122 N CA 0.401 53.472 53.050 0.036 0.000 0.730 122 N CB -1.283 37.205 38.487 0.003 0.000 0.894 122 N HN 0.160 nan 8.380 nan 0.000 0.544 123 P HA 0.148 nan 4.420 nan 0.000 0.271 123 P C 0.393 177.675 177.300 -0.030 0.000 1.216 123 P CA 0.005 63.110 63.100 0.010 0.000 0.776 123 P CB 0.805 32.503 31.700 -0.004 0.000 0.881 124 I N 3.969 124.517 120.570 -0.036 0.000 2.304 124 I HA 0.295 4.465 4.170 -0.000 0.000 0.291 124 I C 0.625 176.682 176.117 -0.099 0.000 1.018 124 I CA -0.572 60.685 61.300 -0.071 0.000 1.260 124 I CB 0.446 38.414 38.000 -0.052 0.000 1.390 124 I HN 0.110 nan 8.210 nan 0.000 0.475 125 I N 7.524 127.991 120.570 -0.172 0.000 2.321 125 I HA 0.282 4.452 4.170 -0.000 0.000 0.291 125 I C -0.003 175.945 176.117 -0.282 0.000 0.998 125 I CA -0.844 60.326 61.300 -0.217 0.000 1.227 125 I CB 1.412 39.219 38.000 -0.321 0.000 1.368 125 I HN 0.308 nan 8.210 nan 0.000 0.466 126 V N 2.697 122.496 119.914 -0.193 0.000 2.547 126 V HA 0.719 4.839 4.120 -0.000 0.000 0.299 126 V C -0.540 175.445 176.094 -0.183 0.000 1.040 126 V CA -0.540 61.638 62.300 -0.202 0.000 0.913 126 V CB 1.753 33.503 31.823 -0.122 0.000 0.992 126 V HN 0.793 nan 8.190 nan 0.000 0.449 127 E N 3.148 123.224 120.200 -0.207 0.000 2.265 127 E HA 0.386 4.736 4.350 -0.000 0.000 0.262 127 E C 0.848 177.426 176.600 -0.037 0.000 0.889 127 E CA -0.451 55.889 56.400 -0.100 0.000 0.789 127 E CB 1.854 31.497 29.700 -0.095 0.000 1.221 127 E HN 0.785 nan 8.360 nan 0.000 0.414 128 R N 2.657 123.117 120.500 -0.067 0.000 2.159 128 R HA 0.025 4.365 4.340 -0.000 0.000 0.237 128 R C 0.889 177.198 176.300 0.015 0.000 1.131 128 R CA 1.245 57.300 56.100 -0.076 0.000 0.982 128 R CB -0.245 29.925 30.300 -0.216 0.000 0.868 128 R HN 0.352 nan 8.270 nan 0.000 0.453 129 G N 0.783 109.638 108.800 0.091 0.000 2.494 129 G HA2 0.322 4.282 3.960 -0.000 0.000 0.270 129 G HA3 0.322 4.282 3.960 -0.000 0.000 0.270 129 G C -1.007 174.029 174.900 0.226 0.000 1.423 129 G CA -0.731 44.475 45.100 0.177 0.000 1.055 129 G HN 0.126 nan 8.290 nan 0.000 0.536 130 K N -0.528 119.971 120.400 0.166 0.000 2.238 130 K HA 0.409 4.729 4.320 -0.000 0.000 0.239 130 K C -0.462 176.022 176.600 -0.193 0.000 0.987 130 K CA -0.467 55.842 56.287 0.037 0.000 0.857 130 K CB 1.542 34.029 32.500 -0.023 0.000 1.154 130 K HN 0.418 nan 8.250 nan 0.000 0.439 131 E N 0.417 120.245 120.200 -0.620 0.000 2.534 131 E HA -0.129 4.221 4.350 -0.000 0.000 0.264 131 E C 0.709 177.106 176.600 -0.339 0.000 0.981 131 E CA 0.225 56.160 56.400 -0.774 0.000 0.948 131 E CB 0.476 29.788 29.700 -0.647 0.000 0.934 131 E HN 0.317 nan 8.360 nan 0.000 0.459 132 V N 4.107 123.860 119.914 -0.270 0.000 2.594 132 V HA -0.272 3.848 4.120 -0.000 0.000 0.253 132 V C 1.741 177.730 176.094 -0.175 0.000 1.069 132 V CA 1.937 64.126 62.300 -0.185 0.000 1.082 132 V CB -0.189 31.525 31.823 -0.181 0.000 0.680 132 V HN 0.581 nan 8.190 nan 0.000 0.469 133 R N -0.394 120.003 120.500 -0.171 0.000 2.062 133 R HA -0.126 4.214 4.340 -0.000 0.000 0.229 133 R C 2.345 178.561 176.300 -0.141 0.000 1.128 133 R CA 1.637 57.648 56.100 -0.148 0.000 0.960 133 R CB -0.406 29.822 30.300 -0.121 0.000 0.855 133 R HN 0.610 nan 8.270 nan 0.000 0.432 134 E N 1.308 121.429 120.200 -0.133 0.000 2.110 134 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 134 E C 2.164 178.702 176.600 -0.104 0.000 0.988 134 E CA 0.929 57.263 56.400 -0.109 0.000 0.804 134 E CB 0.059 29.702 29.700 -0.096 0.000 0.745 134 E HN 0.152 nan 8.360 nan 0.000 0.458 135 R N -0.060 120.386 120.500 -0.090 0.000 2.096 135 R HA -0.154 4.186 4.340 -0.000 0.000 0.240 135 R C 2.145 178.417 176.300 -0.047 0.000 1.139 135 R CA 2.206 58.287 56.100 -0.032 0.000 0.952 135 R CB -0.460 29.858 30.300 0.030 0.000 0.854 135 R HN 0.137 nan 8.270 nan 0.000 0.436 136 T N 1.286 115.788 114.554 -0.086 0.000 2.759 136 T HA -0.112 4.238 4.350 -0.000 0.000 0.269 136 T C 1.669 176.087 174.700 -0.470 0.000 1.042 136 T CA 1.146 63.054 62.100 -0.320 0.000 1.140 136 T CB -0.076 68.537 68.868 -0.425 0.000 0.864 136 T HN 0.169 nan 8.240 nan 0.000 0.455 137 K N 1.297 121.545 120.400 -0.254 0.000 2.002 137 K HA -0.090 4.230 4.320 -0.000 0.000 0.209 137 K C 2.068 178.584 176.600 -0.140 0.000 1.048 137 K CA 1.335 57.527 56.287 -0.159 0.000 0.930 137 K CB -0.723 31.719 32.500 -0.096 0.000 0.714 137 K HN 0.335 nan 8.250 nan 0.000 0.438 138 D N -0.117 120.200 120.400 -0.138 0.000 2.149 138 D HA -0.123 4.517 4.640 -0.000 0.000 0.198 138 D C 1.766 177.956 176.300 -0.184 0.000 0.990 138 D CA 1.373 55.300 54.000 -0.122 0.000 0.839 138 D CB -0.156 40.583 40.800 -0.101 0.000 0.948 138 D HN 0.238 nan 8.370 nan 0.000 0.460 139 T N 0.377 114.722 114.554 -0.349 0.000 2.852 139 T HA -0.033 4.317 4.350 -0.000 0.000 0.256 139 T C 1.676 175.891 174.700 -0.808 0.000 1.038 139 T CA 0.228 61.935 62.100 -0.656 0.000 1.141 139 T CB -0.167 68.031 68.868 -1.115 0.000 0.869 139 T HN -0.000 nan 8.240 nan 0.000 0.439 140 F N 1.875 121.356 119.950 -0.782 0.000 2.216 140 F HA 0.113 4.640 4.527 -0.000 0.000 0.300 140 F C 2.618 178.283 175.800 -0.225 0.000 1.085 140 F CA 0.430 58.125 58.000 -0.508 0.000 1.326 140 F CB -1.385 37.469 39.000 -0.244 0.000 1.027 140 F HN 0.232 nan 8.300 nan 0.000 0.497 141 G N -0.980 107.828 108.800 0.012 0.000 2.403 141 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.216 141 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.216 141 G C 1.661 176.594 174.900 0.055 0.000 1.154 141 G CA 0.467 45.586 45.100 0.030 0.000 0.784 141 G HN 0.309 nan 8.290 nan 0.000 0.538 142 F N 0.935 120.805 119.950 -0.133 0.000 2.095 142 F HA -0.051 4.476 4.527 -0.000 0.000 0.298 142 F C 2.110 177.940 175.800 0.051 0.000 1.104 142 F CA 0.863 58.801 58.000 -0.103 0.000 1.232 142 F CB -0.384 38.505 39.000 -0.184 0.000 0.987 142 F HN 0.179 nan 8.300 nan 0.000 0.475 143 W N 0.801 121.867 121.300 -0.390 0.000 2.392 143 W HA -0.046 4.614 4.660 -0.000 0.000 0.279 143 W C 2.729 179.022 176.519 -0.376 0.000 1.225 143 W CA 1.266 58.288 57.345 -0.538 0.000 1.233 143 W CB -1.048 28.187 29.460 -0.375 0.000 1.122 143 W HN 0.112 nan 8.180 nan 0.000 0.561 144 R N -0.066 120.430 120.500 -0.007 0.000 2.121 144 R HA 0.053 4.393 4.340 -0.000 0.000 0.206 144 R C 1.545 177.832 176.300 -0.022 0.000 1.094 144 R CA 0.635 56.722 56.100 -0.023 0.000 1.055 144 R CB 0.010 30.312 30.300 0.003 0.000 0.964 144 R HN -0.069 nan 8.270 nan 0.000 0.473 145 K N 0.187 120.587 120.400 0.000 0.000 2.397 145 K HA 0.206 4.526 4.320 -0.000 0.000 0.202 145 K C -0.165 176.468 176.600 0.055 0.000 1.022 145 K CA -0.084 56.220 56.287 0.028 0.000 1.141 145 K CB 0.673 33.196 32.500 0.039 0.000 0.857 145 K HN 0.118 nan 8.250 nan 0.000 0.514 146 R N 0.170 120.677 120.500 0.013 0.000 3.953 146 R HA -0.145 4.195 4.340 -0.000 0.000 0.340 146 R C 0.099 176.534 176.300 0.225 0.000 1.195 146 R CA 1.278 57.422 56.100 0.074 0.000 0.929 146 R CB -2.507 27.899 30.300 0.176 0.000 1.402 146 R HN 0.232 nan 8.270 nan 0.000 0.540 147 T N 0.331 115.016 114.554 0.218 0.000 2.733 147 T HA 0.497 4.847 4.350 -0.000 0.000 0.294 147 T C -0.259 174.543 174.700 0.170 0.000 0.956 147 T CA -0.862 61.347 62.100 0.181 0.000 0.987 147 T CB 1.041 69.973 68.868 0.107 0.000 0.920 147 T HN 0.212 nan 8.240 nan 0.000 0.470 148 L N 5.400 126.585 121.223 -0.064 0.000 2.289 148 L HA 0.601 4.941 4.340 -0.000 0.000 0.285 148 L C -0.222 176.475 176.870 -0.287 0.000 1.049 148 L CA -0.317 54.211 54.840 -0.520 0.000 0.804 148 L CB 1.188 42.693 42.059 -0.923 0.000 1.195 148 L HN 0.685 nan 8.230 nan 0.000 0.428 149 N N 6.565 125.097 118.700 -0.280 0.000 2.437 149 N HA 0.396 5.135 4.740 -0.000 0.000 0.259 149 N C -2.086 173.332 175.510 -0.154 0.000 0.983 149 N CA -2.186 50.773 53.050 -0.152 0.000 0.937 149 N CB 1.756 40.189 38.487 -0.089 0.000 1.122 149 N HN 0.442 nan 8.380 nan 0.000 0.499 150 P HA -0.023 nan 4.420 nan 0.000 0.230 150 P C 0.218 177.585 177.300 0.112 0.000 1.158 150 P CA 0.936 64.010 63.100 -0.044 0.000 0.769 150 P CB 0.652 32.349 31.700 -0.005 0.000 0.807 151 E N -0.802 119.466 120.200 0.114 0.000 2.481 151 E HA 0.141 4.491 4.350 -0.000 0.000 0.198 151 E C 0.127 176.861 176.600 0.225 0.000 1.027 151 E CA 0.189 56.717 56.400 0.213 0.000 0.900 151 E CB 0.454 30.210 29.700 0.093 0.000 0.993 151 E HN 0.029 nan 8.360 nan 0.000 0.482 152 S N 0.916 116.685 115.700 0.114 0.000 2.382 152 S HA 0.348 4.818 4.470 -0.000 0.000 0.228 152 S C -1.191 173.382 174.600 -0.046 0.000 0.996 152 S CA -0.676 57.565 58.200 0.068 0.000 1.094 152 S CB -0.484 62.735 63.200 0.031 0.000 1.209 152 S HN 0.291 nan 8.310 nan 0.000 0.420 153 N N 0.927 119.598 118.700 -0.048 0.000 3.449 153 N HA 0.330 5.070 4.740 -0.000 0.000 0.312 153 N C 0.455 175.921 175.510 -0.074 0.000 1.557 153 N CA -0.573 52.376 53.050 -0.168 0.000 0.864 153 N CB -0.178 38.143 38.487 -0.277 0.000 1.799 153 N HN 0.017 nan 8.380 nan 0.000 0.554 154 V N -0.067 119.802 119.914 -0.075 0.000 2.568 154 V HA -0.194 3.926 4.120 -0.000 0.000 0.253 154 V C 1.658 177.842 176.094 0.151 0.000 1.072 154 V CA 1.698 64.059 62.300 0.102 0.000 1.084 154 V CB -0.817 31.129 31.823 0.205 0.000 0.676 154 V HN 0.550 nan 8.190 nan 0.000 0.469 155 Q N -1.479 118.299 119.800 -0.037 0.000 2.165 155 Q HA 0.152 4.491 4.340 -0.000 0.000 0.197 155 Q C 0.199 176.304 176.000 0.175 0.000 0.952 155 Q CA 0.694 56.457 55.803 -0.067 0.000 0.848 155 Q CB 0.176 28.631 28.738 -0.471 0.000 0.931 155 Q HN 0.544 nan 8.270 nan 0.000 0.470 156 F N -0.069 119.935 119.950 0.090 0.000 2.482 156 F HA 0.660 5.187 4.527 -0.000 0.000 0.331 156 F C 0.870 176.733 175.800 0.104 0.000 1.115 156 F CA -0.868 57.179 58.000 0.079 0.000 0.955 156 F CB 1.646 40.669 39.000 0.040 0.000 1.136 156 F HN 0.135 nan 8.300 nan 0.000 0.452 157 G N 1.920 110.914 108.800 0.322 0.000 2.346 157 G HA2 0.040 4.000 3.960 -0.000 0.000 0.294 157 G HA3 0.040 4.000 3.960 -0.000 0.000 0.294 157 G C -1.201 173.874 174.900 0.292 0.000 1.294 157 G CA -1.237 44.025 45.100 0.270 0.000 0.962 157 G HN 0.672 nan 8.290 nan 0.000 0.508 158 E N 0.347 120.728 120.200 0.302 0.000 2.493 158 E HA 0.372 4.722 4.350 -0.000 0.000 0.255 158 E C 1.422 178.102 176.600 0.134 0.000 0.999 158 E CA 1.580 58.217 56.400 0.395 0.000 0.934 158 E CB -0.270 29.563 29.700 0.222 0.000 0.940 158 E HN 2.335 nan 8.360 nan 0.000 0.473 159 G N 2.930 111.748 108.800 0.030 0.000 2.176 159 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.253 159 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.253 159 G C 0.797 175.675 174.900 -0.036 0.000 0.979 159 G CA 0.109 45.133 45.100 -0.127 0.000 0.641 159 G HN 1.448 nan 8.290 nan 0.000 0.530 160 G N -0.060 108.781 108.800 0.068 0.000 2.582 160 G HA2 0.127 4.087 3.960 -0.000 0.000 0.288 160 G HA3 0.127 4.087 3.960 -0.000 0.000 0.288 160 G C 1.381 176.358 174.900 0.129 0.000 1.247 160 G CA 2.260 47.433 45.100 0.121 0.000 0.972 160 G HN 1.932 nan 8.290 nan 0.000 0.557 161 A N -0.254 122.644 122.820 0.130 0.000 2.167 161 A HA 0.432 4.752 4.320 -0.000 0.000 0.214 161 A C 2.664 180.328 177.584 0.133 0.000 1.151 161 A CA 1.850 53.978 52.037 0.152 0.000 0.735 161 A CB -0.694 18.387 19.000 0.135 0.000 0.802 161 A HN 2.120 nan 8.150 nan 0.000 0.467 162 G N -0.861 107.984 108.800 0.075 0.000 2.448 162 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.218 162 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.218 162 G C 1.444 176.344 174.900 -0.001 0.000 1.135 162 G CA 1.482 46.606 45.100 0.041 0.000 0.784 162 G HN 0.404 nan 8.290 nan 0.000 0.543 163 T N 1.210 115.732 114.554 -0.053 0.000 2.652 163 T HA -0.091 4.259 4.350 -0.000 0.000 0.267 163 T C 0.982 175.498 174.700 -0.307 0.000 1.039 163 T CA 0.738 62.687 62.100 -0.252 0.000 1.153 163 T CB -0.309 68.309 68.868 -0.415 0.000 0.863 163 T HN 0.198 nan 8.240 nan 0.000 0.428 164 F N 2.887 122.901 119.950 0.106 0.000 2.733 164 F HA 0.385 4.911 4.527 -0.000 0.000 0.344 164 F C 0.972 176.881 175.800 0.182 0.000 1.179 164 F CA -0.760 57.350 58.000 0.183 0.000 1.316 164 F CB -0.605 38.555 39.000 0.266 0.000 1.577 164 F HN 0.059 nan 8.300 nan 0.000 0.591 165 S N -2.167 113.658 115.700 0.209 0.000 2.667 165 S HA 0.289 4.759 4.470 -0.000 0.000 0.292 165 S C 0.616 175.296 174.600 0.134 0.000 1.126 165 S CA -0.803 57.493 58.200 0.161 0.000 0.881 165 S CB 1.662 64.927 63.200 0.109 0.000 1.132 165 S HN 0.127 nan 8.310 nan 0.000 0.492 166 D N 1.067 121.529 120.400 0.102 0.000 2.265 166 D HA 0.043 4.683 4.640 -0.000 0.000 0.208 166 D C 1.554 177.916 176.300 0.102 0.000 0.977 166 D CA 1.992 56.053 54.000 0.102 0.000 0.871 166 D CB -0.831 39.986 40.800 0.029 0.000 0.925 166 D HN 1.311 nan 8.370 nan 0.000 0.485 167 G N 0.890 109.711 108.800 0.036 0.000 2.249 167 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.273 167 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.273 167 G C 0.010 174.879 174.900 -0.051 0.000 1.036 167 G CA 0.447 45.537 45.100 -0.017 0.000 0.824 167 G HN 0.434 nan 8.290 nan 0.000 0.504 168 K N -0.462 119.862 120.400 -0.126 0.000 2.489 168 K HA 0.269 4.589 4.320 -0.000 0.000 0.278 168 K C 0.639 176.995 176.600 -0.407 0.000 1.000 168 K CA 0.273 56.400 56.287 -0.268 0.000 1.012 168 K CB 0.566 32.802 32.500 -0.440 0.000 0.903 168 K HN 0.320 nan 8.250 nan 0.000 0.485 169 L N 4.696 125.764 121.223 -0.258 0.000 2.277 169 L HA 0.299 4.639 4.340 -0.000 0.000 0.284 169 L C -0.464 176.316 176.870 -0.151 0.000 1.028 169 L CA -0.986 53.745 54.840 -0.182 0.000 0.835 169 L CB 0.012 42.062 42.059 -0.015 0.000 1.215 169 L HN 0.441 nan 8.230 nan 0.000 0.425 170 Y N 0.946 121.271 120.300 0.041 0.000 2.299 170 Y HA 0.138 4.688 4.550 -0.000 0.000 0.335 170 Y C 1.301 177.214 175.900 0.021 0.000 1.287 170 Y CA -0.072 58.045 58.100 0.029 0.000 1.424 170 Y CB 0.725 39.209 38.460 0.040 0.000 1.326 170 Y HN 0.488 nan 8.280 nan 0.000 0.567 171 S N 0.889 116.710 115.700 0.201 0.000 2.559 171 S HA 0.078 4.548 4.470 -0.000 0.000 0.282 171 S C -0.284 174.378 174.600 0.104 0.000 1.336 171 S CA -0.240 58.026 58.200 0.109 0.000 1.037 171 S CB 0.191 63.435 63.200 0.074 0.000 0.853 171 S HN 0.535 nan 8.310 nan 0.000 0.523 172 Q N 0.451 120.292 119.800 0.069 0.000 2.496 172 Q HA 0.539 4.879 4.340 -0.000 0.000 0.286 172 Q C -0.329 175.694 176.000 0.038 0.000 1.103 172 Q CA -0.781 55.057 55.803 0.058 0.000 0.813 172 Q CB 1.447 30.219 28.738 0.055 0.000 1.444 172 Q HN 0.596 nan 8.270 nan 0.000 0.443 173 V N -1.661 118.275 119.914 0.036 0.000 3.625 173 V HA 0.426 4.546 4.120 -0.000 0.000 0.302 173 V C 0.306 176.410 176.094 0.018 0.000 1.112 173 V CA -0.230 62.086 62.300 0.027 0.000 1.173 173 V CB -0.786 31.056 31.823 0.033 0.000 1.096 173 V HN 0.793 nan 8.190 nan 0.000 0.486 174 K N 0.442 120.846 120.400 0.007 0.000 2.440 174 K HA 0.264 4.584 4.320 -0.000 0.000 0.270 174 K C 0.093 176.679 176.600 -0.024 0.000 0.980 174 K CA 0.668 56.945 56.287 -0.018 0.000 0.953 174 K CB -0.221 32.267 32.500 -0.019 0.000 0.925 174 K HN 1.316 nan 8.250 nan 0.000 0.497 175 D N 1.600 121.941 120.400 -0.097 0.000 2.978 175 D HA 0.208 4.848 4.640 -0.000 0.000 0.268 175 D C -1.793 174.289 176.300 -0.363 0.000 1.252 175 D CA -0.982 52.946 54.000 -0.120 0.000 0.771 175 D CB 1.040 41.808 40.800 -0.053 0.000 1.361 175 D HN 0.245 nan 8.370 nan 0.000 0.558 176 P HA -0.081 nan 4.420 nan 0.000 0.220 176 P C 0.664 177.739 177.300 -0.374 0.000 1.148 176 P CA 0.610 63.480 63.100 -0.383 0.000 0.803 176 P CB 0.326 31.933 31.700 -0.156 0.000 0.782 177 N N -0.542 117.971 118.700 -0.312 0.000 2.515 177 N HA 0.011 4.751 4.740 -0.000 0.000 0.191 177 N C 0.115 175.488 175.510 -0.229 0.000 1.182 177 N CA 0.072 52.921 53.050 -0.334 0.000 0.879 177 N CB -0.748 37.324 38.487 -0.693 0.000 0.984 177 N HN 0.108 nan 8.380 nan 0.000 0.453 178 F N -0.384 119.448 119.950 -0.196 0.000 3.048 178 F HA -0.313 4.214 4.527 -0.000 0.000 0.269 178 F C 0.800 176.542 175.800 -0.096 0.000 0.960 178 F CA -0.018 57.928 58.000 -0.090 0.000 0.909 178 F CB -2.502 36.480 39.000 -0.029 0.000 0.837 178 F HN 0.112 nan 8.300 nan 0.000 0.768 179 Y N -0.201 120.146 120.300 0.079 0.000 2.128 179 Y HA -0.197 4.353 4.550 -0.000 0.000 0.284 179 Y C 2.536 178.365 175.900 -0.118 0.000 1.154 179 Y CA 1.727 59.809 58.100 -0.031 0.000 1.149 179 Y CB -1.087 37.332 38.460 -0.068 0.000 0.976 179 Y HN 0.318 nan 8.280 nan 0.000 0.505 180 G N -0.245 108.602 108.800 0.079 0.000 2.529 180 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.219 180 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.219 180 G C 1.809 176.679 174.900 -0.050 0.000 1.177 180 G CA 1.410 46.499 45.100 -0.020 0.000 0.773 180 G HN 0.348 nan 8.290 nan 0.000 0.573 181 R N 0.489 121.027 120.500 0.064 0.000 2.096 181 R HA -0.100 4.240 4.340 -0.000 0.000 0.235 181 R C 2.514 178.798 176.300 -0.027 0.000 1.127 181 R CA 1.773 57.907 56.100 0.056 0.000 0.968 181 R CB -0.197 30.209 30.300 0.177 0.000 0.861 181 R HN 0.325 nan 8.270 nan 0.000 0.440 182 K N 0.326 120.696 120.400 -0.050 0.000 2.063 182 K HA -0.095 4.225 4.320 -0.000 0.000 0.208 182 K C 1.753 178.212 176.600 -0.235 0.000 1.048 182 K CA 1.793 57.992 56.287 -0.146 0.000 0.928 182 K CB -0.580 31.745 32.500 -0.291 0.000 0.713 182 K HN 0.071 nan 8.250 nan 0.000 0.442 183 V N 1.209 120.853 119.914 -0.450 0.000 2.261 183 V HA -0.234 3.886 4.120 -0.000 0.000 0.246 183 V C 2.323 178.035 176.094 -0.636 0.000 1.047 183 V CA 2.148 63.936 62.300 -0.852 0.000 1.015 183 V CB -0.367 30.788 31.823 -1.113 0.000 0.642 183 V HN 0.335 nan 8.190 nan 0.000 0.446 184 I N -0.412 119.921 120.570 -0.393 0.000 2.315 184 I HA -0.193 3.977 4.170 -0.000 0.000 0.248 184 I C 2.463 178.558 176.117 -0.038 0.000 1.117 184 I CA 1.610 62.792 61.300 -0.196 0.000 1.404 184 I CB -0.876 37.082 38.000 -0.071 0.000 1.071 184 I HN 0.312 nan 8.210 nan 0.000 0.419 185 T N 0.456 114.989 114.554 -0.036 0.000 2.746 185 T HA -0.140 4.210 4.350 -0.000 0.000 0.267 185 T C 1.827 176.562 174.700 0.059 0.000 1.039 185 T CA 1.203 63.318 62.100 0.024 0.000 1.142 185 T CB -0.169 68.713 68.868 0.023 0.000 0.866 185 T HN 0.313 nan 8.240 nan 0.000 0.444 186 E N 0.637 120.873 120.200 0.061 0.000 2.077 186 E HA -0.077 4.273 4.350 -0.000 0.000 0.193 186 E C 2.036 178.768 176.600 0.220 0.000 0.989 186 E CA 0.881 57.353 56.400 0.120 0.000 0.800 186 E CB -0.406 29.392 29.700 0.164 0.000 0.746 186 E HN 0.416 nan 8.360 nan 0.000 0.452 187 F N 1.003 121.017 119.950 0.107 0.000 2.043 187 F HA -0.198 4.329 4.527 0.000 0.000 0.297 187 F C 2.642 178.435 175.800 -0.011 0.000 1.121 187 F CA 0.631 58.654 58.000 0.039 0.000 1.199 187 F CB -1.411 37.607 39.000 0.029 0.000 0.968 187 F HN -0.147 nan 8.300 nan 0.000 0.478 188 V N -0.114 119.917 119.914 0.196 0.000 2.332 188 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 188 V C 2.349 178.475 176.094 0.054 0.000 1.055 188 V CA 2.092 64.439 62.300 0.079 0.000 1.038 188 V CB -0.615 31.241 31.823 0.056 0.000 0.651 188 V HN 0.189 nan 8.190 nan 0.000 0.450 189 E N 0.719 120.962 120.200 0.072 0.000 2.204 189 E HA -0.117 4.233 4.350 -0.000 0.000 0.195 189 E C 1.778 178.401 176.600 0.037 0.000 0.990 189 E CA 1.277 57.707 56.400 0.050 0.000 0.821 189 E CB -0.303 29.432 29.700 0.058 0.000 0.750 189 E HN 0.568 nan 8.360 nan 0.000 0.477 190 A N -1.297 121.554 122.820 0.051 0.000 2.415 190 A HA 0.527 4.847 4.320 -0.000 0.000 0.248 190 A C 1.467 179.040 177.584 -0.018 0.000 1.299 190 A CA 0.659 52.710 52.037 0.023 0.000 0.899 190 A CB -0.391 18.634 19.000 0.041 0.000 0.997 190 A HN 0.361 nan 8.150 nan 0.000 0.506 191 G N -1.589 107.196 108.800 -0.026 0.000 2.238 191 G HA2 0.117 4.077 3.960 -0.000 0.000 0.217 191 G HA3 0.117 4.077 3.960 -0.000 0.000 0.217 191 G C 0.622 175.455 174.900 -0.111 0.000 0.996 191 G CA 0.010 45.068 45.100 -0.070 0.000 0.632 191 G HN 1.640 nan 8.290 nan 0.000 0.503 192 A N 1.402 124.164 122.820 -0.096 0.000 2.586 192 A HA 0.517 4.837 4.320 -0.000 0.000 0.231 192 A C -1.368 176.132 177.584 -0.140 0.000 1.055 192 A CA 0.304 52.258 52.037 -0.139 0.000 0.756 192 A CB -0.262 18.695 19.000 -0.071 0.000 0.988 192 A HN 0.254 nan 8.150 nan 0.000 0.509 193 P HA 0.049 nan 4.420 nan 0.000 0.264 193 P C 0.665 177.890 177.300 -0.124 0.000 1.193 193 P CA 0.234 63.210 63.100 -0.206 0.000 0.763 193 P CB 0.568 32.082 31.700 -0.310 0.000 0.810 194 E N 2.859 123.012 120.200 -0.079 0.000 2.130 194 E HA -0.304 4.046 4.350 -0.000 0.000 0.196 194 E C 1.123 177.645 176.600 -0.130 0.000 0.998 194 E CA 1.657 58.037 56.400 -0.032 0.000 0.806 194 E CB -0.246 29.481 29.700 0.044 0.000 0.738 194 E HN 0.367 nan 8.360 nan 0.000 0.459 195 E N 0.742 120.818 120.200 -0.205 0.000 2.164 195 E HA -0.248 4.102 4.350 -0.000 0.000 0.206 195 E C 2.130 178.362 176.600 -0.613 0.000 1.032 195 E CA 1.947 58.035 56.400 -0.520 0.000 0.832 195 E CB -0.708 28.861 29.700 -0.218 0.000 0.742 195 E HN 0.749 nan 8.360 nan 0.000 0.460 196 I N -1.876 118.517 120.570 -0.295 0.000 2.700 196 I HA -0.171 3.999 4.170 -0.000 0.000 0.261 196 I C 1.891 177.892 176.117 -0.193 0.000 1.219 196 I CA 1.046 62.228 61.300 -0.196 0.000 1.463 196 I CB -0.220 37.737 38.000 -0.071 0.000 1.092 196 I HN 0.030 nan 8.210 nan 0.000 0.452 197 L N 0.245 121.337 121.223 -0.219 0.000 2.217 197 L HA -0.149 4.191 4.340 -0.000 0.000 0.211 197 L C 2.200 179.004 176.870 -0.110 0.000 1.107 197 L CA 1.458 56.237 54.840 -0.101 0.000 0.783 197 L CB -0.176 41.901 42.059 0.031 0.000 0.919 197 L HN 0.599 nan 8.230 nan 0.000 0.442 198 Y N -4.996 115.251 120.300 -0.088 0.000 2.438 198 Y HA 0.370 4.920 4.550 -0.000 0.000 0.274 198 Y C 0.588 176.437 175.900 -0.084 0.000 1.085 198 Y CA -0.977 57.042 58.100 -0.134 0.000 1.199 198 Y CB -0.675 37.748 38.460 -0.061 0.000 1.317 198 Y HN -0.324 nan 8.280 nan 0.000 0.545 199 V N 3.366 123.110 119.914 -0.285 0.000 2.999 199 V HA 0.149 4.269 4.120 -0.000 0.000 0.307 199 V C 0.831 176.903 176.094 -0.036 0.000 1.084 199 V CA 0.006 62.257 62.300 -0.082 0.000 1.155 199 V CB 0.884 32.623 31.823 -0.139 0.000 0.975 199 V HN 0.559 nan 8.190 nan 0.000 0.490 200 S N 2.888 118.591 115.700 0.004 0.000 2.601 200 S HA 0.415 4.885 4.470 -0.000 0.000 0.271 200 S C -0.154 174.451 174.600 0.007 0.000 1.305 200 S CA -0.932 57.259 58.200 -0.015 0.000 1.022 200 S CB 0.371 63.540 63.200 -0.051 0.000 0.940 200 S HN 0.683 nan 8.310 nan 0.000 0.525 201 K N 0.639 121.042 120.400 0.005 0.000 4.814 201 K HA -0.137 4.183 4.320 -0.000 0.000 0.295 201 K C -2.490 174.143 176.600 0.056 0.000 0.828 201 K CA 0.303 56.605 56.287 0.026 0.000 0.895 201 K CB -1.679 30.838 32.500 0.029 0.000 1.810 201 K HN 0.589 nan 8.250 nan 0.000 0.418 202 P HA 0.191 nan 4.420 nan 0.000 0.279 202 P C -0.846 176.514 177.300 0.099 0.000 1.252 202 P CA -0.231 62.892 63.100 0.039 0.000 0.811 202 P CB 0.786 32.465 31.700 -0.036 0.000 1.035 203 H N -1.700 117.355 119.070 -0.023 0.000 2.996 203 H HA 0.557 5.113 4.556 -0.000 0.000 0.368 203 H C -0.322 175.055 175.328 0.082 0.000 1.185 203 H CA -0.864 55.175 56.048 -0.014 0.000 1.160 203 H CB 0.749 30.488 29.762 -0.039 0.000 1.820 203 H HN 0.115 nan 8.280 nan 0.000 0.547 204 I N 1.225 121.809 120.570 0.023 0.000 4.032 204 I HA 0.353 4.523 4.170 -0.000 0.000 0.313 204 I C 0.744 176.919 176.117 0.096 0.000 1.272 204 I CA 0.435 61.718 61.300 -0.029 0.000 1.307 204 I CB 0.502 38.412 38.000 -0.151 0.000 1.155 204 I HN 1.095 nan 8.210 nan 0.000 0.431 205 G N 1.617 110.568 108.800 0.251 0.000 2.778 205 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.686 205 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.686 205 G C 0.530 175.683 174.900 0.422 0.000 1.309 205 G CA 0.135 45.517 45.100 0.470 0.000 0.904 205 G HN 0.194 nan 8.290 nan 0.000 0.593 206 T N 1.504 116.322 114.554 0.439 0.000 2.684 206 T HA -0.176 4.173 4.350 -0.000 0.000 0.267 206 T C 2.401 177.301 174.700 0.333 0.000 1.036 206 T CA 3.310 65.577 62.100 0.278 0.000 1.148 206 T CB -0.418 68.591 68.868 0.235 0.000 0.863 206 T HN 1.284 nan 8.240 nan 0.000 0.436 207 F N 1.971 121.933 119.950 0.020 0.000 2.095 207 F HA 0.143 4.670 4.527 -0.000 0.000 0.298 207 F C 2.086 177.843 175.800 -0.071 0.000 1.104 207 F CA 0.679 58.672 58.000 -0.012 0.000 1.232 207 F CB -1.673 37.346 39.000 0.031 0.000 0.987 207 F HN 0.118 nan 8.300 nan 0.000 0.475 208 K N 1.454 121.676 120.400 -0.296 0.000 2.057 208 K HA -0.052 4.268 4.320 -0.000 0.000 0.207 208 K C 2.397 178.862 176.600 -0.224 0.000 1.049 208 K CA 1.107 57.180 56.287 -0.357 0.000 0.931 208 K CB -1.146 31.047 32.500 -0.511 0.000 0.714 208 K HN 0.404 nan 8.250 nan 0.000 0.440 209 L N 0.766 121.889 121.223 -0.167 0.000 2.081 209 L HA -0.209 4.131 4.340 -0.000 0.000 0.212 209 L C 2.411 179.164 176.870 -0.194 0.000 1.080 209 L CA 0.928 55.644 54.840 -0.207 0.000 0.754 209 L CB -0.618 41.337 42.059 -0.173 0.000 0.893 209 L HN -0.091 nan 8.230 nan 0.000 0.433 210 V N -0.711 119.111 119.914 -0.152 0.000 2.270 210 V HA -0.191 3.929 4.120 -0.000 0.000 0.245 210 V C 1.830 177.849 176.094 -0.124 0.000 1.043 210 V CA 1.783 63.990 62.300 -0.155 0.000 1.014 210 V CB -0.920 30.827 31.823 -0.127 0.000 0.645 210 V HN 0.657 nan 8.190 nan 0.000 0.447 214 E N 1.420 121.625 120.200 0.007 0.000 2.038 214 E HA -0.154 4.196 4.350 -0.000 0.000 0.195 214 E C 0.582 177.204 176.600 0.038 0.000 1.000 214 E CA 1.174 57.589 56.400 0.025 0.000 0.803 214 E CB 0.007 29.691 29.700 -0.026 0.000 0.750 214 E HN 0.351 nan 8.360 nan 0.000 0.448 218 A N 1.250 124.111 122.820 0.069 0.000 1.902 218 A HA -0.037 4.283 4.320 -0.000 0.000 0.217 218 A C 1.945 179.542 177.584 0.022 0.000 1.181 218 A CA 2.172 54.229 52.037 0.033 0.000 0.623 218 A CB -1.060 17.953 19.000 0.021 0.000 0.818 218 A HN 0.471 nan 8.150 nan 0.000 0.443 219 T N 0.578 115.148 114.554 0.027 0.000 2.720 219 T HA -0.142 4.208 4.350 -0.000 0.000 0.268 219 T C 1.743 176.450 174.700 0.012 0.000 1.037 219 T CA 1.699 63.808 62.100 0.016 0.000 1.144 219 T CB -0.480 68.397 68.868 0.015 0.000 0.864 219 T HN 0.473 nan 8.240 nan 0.000 0.444 220 I N 0.428 121.010 120.570 0.019 0.000 2.353 220 I HA -0.099 4.071 4.170 -0.000 0.000 0.248 220 I C 2.145 178.252 176.117 -0.016 0.000 1.119 220 I CA 0.670 61.972 61.300 0.004 0.000 1.417 220 I CB -0.386 37.618 38.000 0.008 0.000 1.078 220 I HN 0.162 nan 8.210 nan 0.000 0.421 221 I N 1.134 121.694 120.570 -0.017 0.000 2.133 221 I HA -0.284 3.886 4.170 -0.000 0.000 0.238 221 I C 2.676 178.783 176.117 -0.017 0.000 1.074 221 I CA 1.669 62.954 61.300 -0.025 0.000 1.342 221 I CB -1.379 36.611 38.000 -0.017 0.000 1.053 221 I HN 0.435 nan 8.210 nan 0.000 0.404 222 E N 1.339 121.534 120.200 -0.010 0.000 2.187 222 E HA -0.252 4.098 4.350 -0.000 0.000 0.199 222 E C 2.152 178.744 176.600 -0.014 0.000 1.004 222 E CA 1.443 57.837 56.400 -0.010 0.000 0.813 222 E CB -0.287 29.409 29.700 -0.006 0.000 0.736 222 E HN 0.504 nan 8.360 nan 0.000 0.468 223 L N -0.658 120.556 121.223 -0.013 0.000 2.478 223 L HA 0.112 4.452 4.340 -0.000 0.000 0.223 223 L C 1.656 178.513 176.870 -0.021 0.000 1.140 223 L CA 0.659 55.488 54.840 -0.017 0.000 0.842 223 L CB 0.180 42.233 42.059 -0.011 0.000 0.953 223 L HN 0.535 nan 8.230 nan 0.000 0.452 224 G N -0.880 107.907 108.800 -0.022 0.000 2.192 224 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.193 224 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.193 224 G C 0.530 175.415 174.900 -0.024 0.000 0.999 224 G CA -0.375 44.711 45.100 -0.024 0.000 0.659 224 G HN 0.465 nan 8.290 nan 0.000 0.503 225 G N -0.285 108.499 108.800 -0.026 0.000 2.569 225 G HA2 0.501 4.461 3.960 -0.000 0.000 0.249 225 G HA3 0.501 4.461 3.960 -0.000 0.000 0.249 225 G C -0.320 174.541 174.900 -0.066 0.000 1.216 225 G CA 0.337 45.412 45.100 -0.041 0.000 0.845 225 G HN 0.419 nan 8.290 nan 0.000 0.568 226 E N 0.241 120.387 120.200 -0.091 0.000 2.187 226 E HA 0.451 4.801 4.350 -0.000 0.000 0.268 226 E C -0.842 175.637 176.600 -0.200 0.000 0.896 226 E CA -0.615 55.716 56.400 -0.114 0.000 0.766 226 E CB 1.330 30.979 29.700 -0.085 0.000 1.142 226 E HN 0.329 nan 8.360 nan 0.000 0.408 227 I N 5.260 125.677 120.570 -0.255 0.000 2.420 227 I HA 0.329 4.499 4.170 -0.000 0.000 0.282 227 I C -0.248 175.604 176.117 -0.442 0.000 1.019 227 I CA -0.726 60.288 61.300 -0.476 0.000 1.130 227 I CB 1.143 38.733 38.000 -0.684 0.000 1.262 227 I HN 0.266 nan 8.210 nan 0.000 0.454 228 R N 6.396 126.644 120.500 -0.421 0.000 2.233 228 R HA 0.462 4.801 4.340 -0.000 0.000 0.334 228 R C -0.893 175.210 176.300 -0.328 0.000 1.037 228 R CA -0.508 55.436 56.100 -0.260 0.000 0.920 228 R CB 0.544 30.751 30.300 -0.155 0.000 1.137 228 R HN 0.292 nan 8.270 nan 0.000 0.492 229 F N 0.639 120.536 119.950 -0.088 0.000 2.399 229 F HA 0.038 4.565 4.527 0.000 0.000 0.313 229 F C 1.406 177.181 175.800 -0.042 0.000 1.202 229 F CA 0.099 58.063 58.000 -0.060 0.000 1.192 229 F CB 0.644 39.616 39.000 -0.046 0.000 1.256 229 F HN 0.519 nan 8.300 nan 0.000 0.558 230 S N 0.198 116.007 115.700 0.182 0.000 3.559 230 S HA -0.174 4.295 4.470 -0.000 0.000 0.369 230 S C -0.429 174.187 174.600 0.027 0.000 0.987 230 S CA 0.807 59.056 58.200 0.082 0.000 1.187 230 S CB -1.786 61.457 63.200 0.072 0.000 0.914 230 S HN 0.685 nan 8.310 nan 0.000 0.480 231 T N 1.527 116.077 114.554 -0.007 0.000 2.985 231 T HA 0.391 4.741 4.350 -0.000 0.000 0.315 231 T C -0.219 174.446 174.700 -0.058 0.000 1.001 231 T CA -0.584 61.494 62.100 -0.038 0.000 1.016 231 T CB 1.249 70.080 68.868 -0.061 0.000 0.993 231 T HN 0.394 nan 8.240 nan 0.000 0.454 232 R N 2.885 123.353 120.500 -0.054 0.000 2.393 232 R HA 0.647 4.987 4.340 -0.000 0.000 0.310 232 R C -0.808 175.458 176.300 -0.056 0.000 0.968 232 R CA -0.533 55.523 56.100 -0.073 0.000 0.867 232 R CB 0.987 31.237 30.300 -0.083 0.000 1.124 232 R HN 0.381 nan 8.270 nan 0.000 0.450 233 V N 4.772 124.652 119.914 -0.057 0.000 2.488 233 V HA 0.071 4.191 4.120 -0.000 0.000 0.277 233 V C -0.012 176.063 176.094 -0.031 0.000 1.046 233 V CA 0.338 62.615 62.300 -0.039 0.000 0.986 233 V CB 1.414 33.223 31.823 -0.024 0.000 0.989 233 V HN 0.865 nan 8.190 nan 0.000 0.475 234 D N 2.091 122.479 120.400 -0.020 0.000 2.479 234 D HA 0.227 4.866 4.640 -0.000 0.000 0.216 234 D C -0.014 176.289 176.300 0.005 0.000 1.110 234 D CA 0.308 54.304 54.000 -0.007 0.000 0.841 234 D CB 0.772 41.571 40.800 -0.003 0.000 1.040 234 D HN 0.662 nan 8.370 nan 0.000 0.505 235 D N -0.756 119.644 120.400 0.000 0.000 2.653 235 D HA 0.334 4.974 4.640 -0.000 0.000 0.258 235 D C -1.532 174.749 176.300 -0.031 0.000 1.252 235 D CA -0.503 53.502 54.000 0.007 0.000 0.777 235 D CB 1.383 42.211 40.800 0.047 0.000 1.339 235 D HN -0.226 nan 8.370 nan 0.000 0.422 236 L N 1.612 122.811 121.223 -0.041 0.000 2.342 236 L HA 0.576 4.916 4.340 -0.000 0.000 0.271 236 L C 0.328 177.226 176.870 0.047 0.000 1.008 236 L CA -0.930 53.842 54.840 -0.113 0.000 0.818 236 L CB 1.923 43.842 42.059 -0.233 0.000 1.296 236 L HN 0.453 nan 8.230 nan 0.000 0.427 240 D N 1.653 122.051 120.400 -0.004 0.000 2.767 240 D HA -0.151 4.489 4.640 -0.000 0.000 0.239 240 D C 0.667 176.966 176.300 -0.002 0.000 1.103 240 D CA 1.523 55.522 54.000 -0.002 0.000 0.710 240 D CB -0.789 40.011 40.800 -0.000 0.000 1.084 240 D HN 1.036 nan 8.370 nan 0.000 0.435 241 G N 0.620 109.418 108.800 -0.003 0.000 2.198 241 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.260 241 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.260 241 G C 0.055 174.954 174.900 -0.002 0.000 1.025 241 G CA 1.039 46.138 45.100 -0.001 0.000 0.769 241 G HN 0.558 nan 8.290 nan 0.000 0.507 242 Q N -0.392 119.405 119.800 -0.005 0.000 2.274 242 Q HA 0.684 5.024 4.340 -0.000 0.000 0.268 242 Q C -0.465 175.531 176.000 -0.007 0.000 1.015 242 Q CA -0.909 54.891 55.803 -0.004 0.000 0.775 242 Q CB 1.216 29.953 28.738 -0.001 0.000 1.256 242 Q HN 0.562 nan 8.270 nan 0.000 0.442 243 I N 3.427 123.992 120.570 -0.008 0.000 2.428 243 I HA 0.362 4.532 4.170 -0.000 0.000 0.289 243 I C 0.152 176.276 176.117 0.012 0.000 1.019 243 I CA 0.320 61.612 61.300 -0.013 0.000 1.351 243 I CB 1.211 39.197 38.000 -0.023 0.000 1.412 243 I HN 0.969 nan 8.210 nan 0.000 0.513 244 T N 2.033 116.611 114.554 0.040 0.000 3.170 244 T HA 0.600 4.950 4.350 -0.000 0.000 0.288 244 T C 0.124 174.875 174.700 0.085 0.000 0.992 244 T CA 0.043 62.180 62.100 0.061 0.000 0.909 244 T CB 0.147 69.059 68.868 0.074 0.000 1.133 244 T HN 0.874 nan 8.240 nan 0.000 0.530 245 G N 0.096 108.898 108.800 0.004 0.000 2.323 245 G HA2 0.486 4.446 3.960 -0.000 0.000 0.291 245 G HA3 0.486 4.446 3.960 -0.000 0.000 0.291 245 G C -2.232 172.312 174.900 -0.592 0.000 1.278 245 G CA 0.042 45.035 45.100 -0.179 0.000 0.860 245 G HN 0.681 nan 8.290 nan 0.000 0.504 246 V N -0.933 118.387 119.914 -0.991 0.000 3.147 246 V HA 0.760 4.880 4.120 -0.000 0.000 0.299 246 V C -0.899 174.881 176.094 -0.525 0.000 1.302 246 V CA -0.327 61.577 62.300 -0.659 0.000 1.015 246 V CB 2.409 34.089 31.823 -0.238 0.000 1.086 246 V HN 1.147 nan 8.190 nan 0.000 0.437 247 T N 5.750 120.198 114.554 -0.177 0.000 2.807 247 T HA 0.629 4.979 4.350 -0.000 0.000 0.279 247 T C -0.832 173.870 174.700 0.003 0.000 0.993 247 T CA -0.359 61.771 62.100 0.049 0.000 0.970 247 T CB 1.230 70.209 68.868 0.186 0.000 0.950 247 T HN 0.323 nan 8.240 nan 0.000 0.441 248 L N 2.594 123.822 121.223 0.008 0.000 2.421 248 L HA 0.349 4.689 4.340 -0.000 0.000 0.263 248 L C 2.032 178.903 176.870 0.001 0.000 1.122 248 L CA 0.108 54.943 54.840 -0.007 0.000 0.804 248 L CB 0.915 42.967 42.059 -0.012 0.000 1.150 248 L HN 0.859 nan 8.230 nan 0.000 0.457 249 S N 0.744 116.438 115.700 -0.009 0.000 2.440 249 S HA -0.162 4.308 4.470 -0.000 0.000 0.238 249 S C 1.130 175.730 174.600 0.001 0.000 1.010 249 S CA 1.099 59.296 58.200 -0.005 0.000 0.972 249 S CB -0.573 62.619 63.200 -0.013 0.000 0.774 249 S HN 0.804 nan 8.310 nan 0.000 0.501 250 N N 1.271 119.972 118.700 0.001 0.000 2.398 250 N HA 0.154 4.894 4.740 -0.000 0.000 0.188 250 N C 1.329 176.845 175.510 0.009 0.000 1.122 250 N CA 0.936 53.989 53.050 0.004 0.000 0.866 250 N CB -0.431 38.057 38.487 0.002 0.000 0.970 250 N HN 0.668 nan 8.380 nan 0.000 0.462 251 G N 0.223 109.031 108.800 0.014 0.000 2.195 251 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.246 251 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.246 251 G C -0.202 174.715 174.900 0.029 0.000 0.984 251 G CA 0.265 45.378 45.100 0.022 0.000 0.633 251 G HN 0.663 nan 8.290 nan 0.000 0.525 252 E N 1.117 121.331 120.200 0.023 0.000 2.398 252 E HA 0.398 4.748 4.350 -0.000 0.000 0.263 252 E C 0.191 176.820 176.600 0.048 0.000 1.046 252 E CA -0.060 56.356 56.400 0.027 0.000 0.908 252 E CB 0.308 30.016 29.700 0.012 0.000 0.963 252 E HN 0.527 nan 8.360 nan 0.000 0.431 253 E N 3.071 123.311 120.200 0.067 0.000 2.222 253 E HA 0.479 4.829 4.350 -0.000 0.000 0.267 253 E C -0.543 176.095 176.600 0.063 0.000 0.963 253 E CA -0.759 55.711 56.400 0.117 0.000 0.837 253 E CB 1.600 31.429 29.700 0.215 0.000 1.183 253 E HN 0.415 nan 8.360 nan 0.000 0.403 254 I N 1.773 122.362 120.570 0.032 0.000 2.534 254 I HA 0.265 4.435 4.170 -0.000 0.000 0.288 254 I C -0.659 175.464 176.117 0.010 0.000 1.077 254 I CA -1.102 60.205 61.300 0.012 0.000 1.051 254 I CB 1.499 39.488 38.000 -0.018 0.000 1.234 254 I HN 0.070 nan 8.210 nan 0.000 0.425 255 K N 3.883 124.312 120.400 0.049 0.000 2.183 255 K HA 0.746 5.066 4.320 -0.000 0.000 0.274 255 K C -0.538 176.094 176.600 0.054 0.000 1.009 255 K CA -0.415 55.913 56.287 0.068 0.000 0.888 255 K CB 1.913 34.465 32.500 0.087 0.000 1.078 255 K HN 0.667 nan 8.250 nan 0.000 0.459 256 S N 1.691 117.424 115.700 0.056 0.000 2.565 256 S HA 0.372 4.841 4.470 -0.000 0.000 0.274 256 S C -0.479 174.161 174.600 0.067 0.000 1.144 256 S CA -0.717 57.530 58.200 0.078 0.000 0.849 256 S CB 1.090 64.340 63.200 0.083 0.000 1.103 256 S HN 0.640 nan 8.310 nan 0.000 0.455 257 R N 1.080 121.623 120.500 0.072 0.000 2.432 257 R HA 0.284 4.624 4.340 -0.000 0.000 0.260 257 R C -0.404 175.699 176.300 -0.328 0.000 0.935 257 R CA 0.019 56.071 56.100 -0.080 0.000 1.080 257 R CB 0.274 30.522 30.300 -0.087 0.000 1.155 257 R HN 0.532 nan 8.270 nan 0.000 0.531 258 H N -0.014 119.139 119.070 0.138 0.000 3.013 258 H HA 0.316 4.872 4.556 -0.000 0.000 0.326 258 H C -1.224 174.168 175.328 0.108 0.000 0.973 258 H CA -0.582 55.555 56.048 0.148 0.000 1.369 258 H CB 2.026 31.807 29.762 0.031 0.000 1.598 258 H HN -0.202 nan 8.280 nan 0.000 0.518 259 V N 4.020 124.108 119.914 0.290 0.000 2.567 259 V HA 0.147 4.267 4.120 -0.000 0.000 0.298 259 V C 0.032 176.265 176.094 0.231 0.000 1.047 259 V CA -0.808 61.641 62.300 0.249 0.000 0.880 259 V CB 2.191 34.217 31.823 0.338 0.000 1.009 259 V HN 0.420 nan 8.190 nan 0.000 0.429 260 V N 5.750 125.713 119.914 0.081 0.000 2.439 260 V HA 0.420 4.540 4.120 -0.000 0.000 0.282 260 V C -0.140 175.957 176.094 0.006 0.000 1.039 260 V CA -0.450 61.858 62.300 0.015 0.000 0.913 260 V CB 1.653 33.449 31.823 -0.045 0.000 0.983 260 V HN 0.697 nan 8.190 nan 0.000 0.460 261 L N 5.484 126.643 121.223 -0.106 0.000 2.264 261 L HA 0.724 5.064 4.340 -0.000 0.000 0.287 261 L C 0.454 177.342 176.870 0.030 0.000 1.039 261 L CA 0.223 55.043 54.840 -0.034 0.000 0.829 261 L CB 0.914 42.870 42.059 -0.170 0.000 1.211 261 L HN 0.716 nan 8.230 nan 0.000 0.427 262 A N 4.696 127.555 122.820 0.066 0.000 3.297 262 A HA 0.440 4.760 4.320 -0.000 0.000 0.304 262 A C 0.495 178.132 177.584 0.087 0.000 0.963 262 A CA 0.071 52.158 52.037 0.083 0.000 0.935 262 A CB 0.094 19.135 19.000 0.069 0.000 1.093 262 A HN 0.737 nan 8.150 nan 0.000 0.480 263 V N -2.220 117.754 119.914 0.100 0.000 3.596 263 V HA 0.556 4.676 4.120 -0.000 0.000 0.289 263 V C 0.972 177.107 176.094 0.068 0.000 1.336 263 V CA 0.193 62.522 62.300 0.049 0.000 1.137 263 V CB -1.300 30.522 31.823 -0.002 0.000 0.966 263 V HN 1.820 nan 8.190 nan 0.000 0.428 264 G N 2.075 110.946 108.800 0.119 0.000 2.860 264 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.553 264 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.553 264 G C 0.030 175.064 174.900 0.223 0.000 1.439 264 G CA 0.462 45.627 45.100 0.109 0.000 0.879 264 G HN 1.439 nan 8.290 nan 0.000 0.545 265 H N -1.642 117.567 119.070 0.232 0.000 2.526 265 H HA 0.535 5.091 4.556 -0.000 0.000 0.274 265 H C 1.798 177.249 175.328 0.205 0.000 0.999 265 H CA 0.768 57.001 56.048 0.308 0.000 1.157 265 H CB 0.076 29.961 29.762 0.205 0.000 1.407 265 H HN 0.325 nan 8.280 nan 0.000 0.568 266 S N -0.115 115.824 115.700 0.398 0.000 2.540 266 S HA 0.356 4.826 4.470 -0.000 0.000 0.218 266 S C 1.445 176.140 174.600 0.158 0.000 0.977 266 S CA 0.159 58.503 58.200 0.240 0.000 0.918 266 S CB 0.132 63.449 63.200 0.195 0.000 0.806 266 S HN 0.666 nan 8.310 nan 0.000 0.496 267 A N 1.863 124.585 122.820 -0.163 0.000 2.810 267 A HA 0.188 4.508 4.320 -0.000 0.000 0.247 267 A C 1.497 178.667 177.584 -0.690 0.000 1.576 267 A CA -0.236 51.551 52.037 -0.416 0.000 1.294 267 A CB -0.483 18.189 19.000 -0.546 0.000 0.976 267 A HN 0.394 nan 8.150 nan 0.000 0.631 268 R N 0.646 120.981 120.500 -0.274 0.000 2.119 268 R HA -0.230 4.110 4.340 -0.000 0.000 0.246 268 R C 1.635 177.933 176.300 -0.003 0.000 1.146 268 R CA 1.899 57.965 56.100 -0.056 0.000 0.962 268 R CB -0.307 30.024 30.300 0.051 0.000 0.863 268 R HN 0.802 nan 8.270 nan 0.000 0.442 269 D N -0.190 120.195 120.400 -0.025 0.000 2.084 269 D HA -0.131 4.509 4.640 -0.000 0.000 0.194 269 D C 1.604 177.911 176.300 0.011 0.000 0.990 269 D CA 1.743 55.747 54.000 0.007 0.000 0.826 269 D CB -1.013 39.788 40.800 0.001 0.000 0.971 269 D HN 0.038 nan 8.370 nan 0.000 0.453 270 T N 0.286 114.801 114.554 -0.065 0.000 2.699 270 T HA -0.149 4.201 4.350 -0.000 0.000 0.268 270 T C 1.587 176.386 174.700 0.164 0.000 1.036 270 T CA 1.194 63.287 62.100 -0.011 0.000 1.147 270 T CB -0.453 68.354 68.868 -0.102 0.000 0.862 270 T HN 0.047 nan 8.240 nan 0.000 0.446 271 F N 1.507 121.505 119.950 0.079 0.000 2.186 271 F HA 0.135 4.662 4.527 0.000 0.000 0.299 271 F C 1.634 177.483 175.800 0.082 0.000 1.090 271 F CA -0.153 57.895 58.000 0.080 0.000 1.307 271 F CB -1.014 38.020 39.000 0.056 0.000 1.019 271 F HN 0.267 nan 8.300 nan 0.000 0.489 275 H N 1.352 120.462 119.070 0.067 0.000 2.299 275 H HA -0.175 4.381 4.556 -0.000 0.000 0.302 275 H C 1.835 177.180 175.328 0.029 0.000 1.078 275 H CA 2.242 58.312 56.048 0.036 0.000 1.323 275 H CB 0.576 30.359 29.762 0.035 0.000 1.381 275 H HN 0.325 nan 8.280 nan 0.000 0.498 276 E N 0.736 120.967 120.200 0.052 0.000 2.333 276 E HA -0.166 4.184 4.350 -0.000 0.000 0.200 276 E C 1.674 178.250 176.600 -0.040 0.000 1.010 276 E CA 1.015 57.410 56.400 -0.008 0.000 0.841 276 E CB 0.001 29.727 29.700 0.044 0.000 0.757 276 E HN 0.238 nan 8.360 nan 0.000 0.508 277 R N -1.288 119.194 120.500 -0.031 0.000 2.334 277 R HA 0.279 4.619 4.340 -0.000 0.000 0.212 277 R C 1.185 177.456 176.300 -0.047 0.000 0.897 277 R CA 0.632 56.711 56.100 -0.035 0.000 1.056 277 R CB 0.346 30.628 30.300 -0.031 0.000 1.046 277 R HN 0.279 nan 8.270 nan 0.000 0.513 278 G N 1.062 109.819 108.800 -0.071 0.000 2.143 278 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.249 278 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.249 278 G C 0.196 175.103 174.900 0.012 0.000 0.981 278 G CA 0.255 45.320 45.100 -0.058 0.000 0.665 278 G HN 0.121 nan 8.290 nan 0.000 0.528 279 V N 0.842 120.776 119.914 0.033 0.000 2.655 279 V HA 0.375 4.495 4.120 -0.000 0.000 0.300 279 V C 0.996 177.184 176.094 0.157 0.000 1.044 279 V CA -0.307 62.057 62.300 0.106 0.000 1.095 279 V CB 0.689 32.584 31.823 0.121 0.000 0.952 279 V HN 0.360 nan 8.190 nan 0.000 0.485 283 A N 2.851 125.641 122.820 -0.050 0.000 2.584 283 A HA 0.095 4.415 4.320 -0.000 0.000 0.239 283 A C -0.061 177.548 177.584 0.041 0.000 1.043 283 A CA 0.900 52.951 52.037 0.023 0.000 0.756 283 A CB 0.161 19.200 19.000 0.064 0.000 0.963 283 A HN 0.458 nan 8.150 nan 0.000 0.511 284 K N 3.610 124.062 120.400 0.087 0.000 2.324 284 K HA 0.592 4.912 4.320 -0.000 0.000 0.253 284 K C -2.907 173.852 176.600 0.265 0.000 0.932 284 K CA -2.118 54.231 56.287 0.103 0.000 0.799 284 K CB 1.752 34.273 32.500 0.035 0.000 1.154 284 K HN 0.391 nan 8.250 nan 0.000 0.425 285 P HA 0.276 nan 4.420 nan 0.000 0.274 285 P C -1.125 176.400 177.300 0.374 0.000 1.256 285 P CA -0.222 63.017 63.100 0.233 0.000 0.795 285 P CB 0.303 32.037 31.700 0.058 0.000 1.038 286 F N -3.746 116.258 119.950 0.090 0.000 3.194 286 F HA 0.640 5.166 4.527 -0.000 0.000 0.327 286 F C -1.446 174.385 175.800 0.052 0.000 1.141 286 F CA -0.978 57.053 58.000 0.051 0.000 0.862 286 F CB 0.114 39.127 39.000 0.022 0.000 1.447 286 F HN 0.057 nan 8.300 nan 0.000 0.479 287 S N 0.411 116.192 115.700 0.134 0.000 2.568 287 S HA 0.912 5.381 4.470 -0.000 0.000 0.302 287 S C -0.890 173.712 174.600 0.004 0.000 1.082 287 S CA -0.280 57.907 58.200 -0.023 0.000 1.009 287 S CB 1.955 65.120 63.200 -0.058 0.000 1.069 287 S HN 1.409 nan 8.310 nan 0.000 0.500 288 V N -1.367 118.495 119.914 -0.087 0.000 3.087 288 V HA 1.087 5.207 4.120 -0.000 0.000 0.306 288 V C -0.036 175.939 176.094 -0.198 0.000 1.187 288 V CA -0.142 62.106 62.300 -0.087 0.000 0.999 288 V CB 1.335 33.129 31.823 -0.048 0.000 1.049 288 V HN 1.130 nan 8.190 nan 0.000 0.431 289 G N 1.331 109.978 108.800 -0.255 0.000 2.565 289 G HA2 0.622 4.582 3.960 -0.000 0.000 0.142 289 G HA3 0.622 4.582 3.960 -0.000 0.000 0.142 289 G C -2.093 172.515 174.900 -0.488 0.000 1.181 289 G CA -0.394 44.424 45.100 -0.470 0.000 1.066 289 G HN 0.828 nan 8.290 nan 0.000 0.530 290 F N 0.562 120.485 119.950 -0.045 0.000 2.576 290 F HA 0.725 5.252 4.527 -0.000 0.000 0.313 290 F C 0.264 176.052 175.800 -0.020 0.000 1.078 290 F CA -1.180 56.773 58.000 -0.077 0.000 0.921 290 F CB 1.874 40.765 39.000 -0.182 0.000 1.232 290 F HN 0.051 nan 8.300 nan 0.000 0.459 291 R N 2.027 122.638 120.500 0.185 0.000 2.389 291 R HA 0.428 4.767 4.340 -0.000 0.000 0.295 291 R C -0.574 175.756 176.300 0.050 0.000 1.075 291 R CA -0.272 55.899 56.100 0.119 0.000 1.005 291 R CB 1.016 31.370 30.300 0.090 0.000 0.987 291 R HN 0.775 nan 8.270 nan 0.000 0.452 292 I N 1.777 122.379 120.570 0.053 0.000 2.530 292 I HA 0.272 4.442 4.170 -0.000 0.000 0.297 292 I C -0.453 175.591 176.117 -0.121 0.000 1.011 292 I CA -0.541 60.714 61.300 -0.075 0.000 1.107 292 I CB 1.660 39.628 38.000 -0.054 0.000 1.285 292 I HN 0.499 nan 8.210 nan 0.000 0.436 293 E N 5.557 125.580 120.200 -0.295 0.000 2.266 293 E HA 0.500 4.850 4.350 -0.000 0.000 0.268 293 E C -1.475 174.819 176.600 -0.510 0.000 0.879 293 E CA -0.777 55.477 56.400 -0.243 0.000 0.762 293 E CB 1.970 31.588 29.700 -0.135 0.000 1.199 293 E HN 0.547 nan 8.360 nan 0.000 0.422 294 H N 0.531 119.546 119.070 -0.092 0.000 2.907 294 H HA 0.328 4.884 4.556 -0.000 0.000 0.361 294 H C -0.490 174.815 175.328 -0.038 0.000 1.194 294 H CA -1.179 54.811 56.048 -0.096 0.000 1.152 294 H CB 1.225 30.906 29.762 -0.134 0.000 1.867 294 H HN 0.122 nan 8.280 nan 0.000 0.561 295 K N 1.563 122.024 120.400 0.103 0.000 2.448 295 K HA -0.057 4.263 4.320 -0.000 0.000 0.278 295 K C 0.998 177.644 176.600 0.077 0.000 1.009 295 K CA 0.112 56.436 56.287 0.061 0.000 0.995 295 K CB 0.983 33.507 32.500 0.039 0.000 0.917 295 K HN 0.612 nan 8.250 nan 0.000 0.481 296 Q N 2.105 121.942 119.800 0.062 0.000 2.291 296 Q HA -0.110 4.230 4.340 -0.000 0.000 0.206 296 Q C 0.382 176.416 176.000 0.056 0.000 0.976 296 Q CA 1.004 56.847 55.803 0.066 0.000 0.875 296 Q CB 0.035 28.802 28.738 0.048 0.000 0.927 296 Q HN 0.674 nan 8.270 nan 0.000 0.450 300 D N 2.585 122.974 120.400 -0.018 0.000 2.133 300 D HA -0.163 4.477 4.640 -0.000 0.000 0.195 300 D C 2.108 178.409 176.300 0.002 0.000 0.997 300 D CA 2.363 56.362 54.000 -0.001 0.000 0.840 300 D CB 0.004 40.872 40.800 0.114 0.000 0.947 300 D HN 0.631 nan 8.370 nan 0.000 0.452 301 E N 0.694 120.903 120.200 0.014 0.000 2.072 301 E HA 0.007 4.357 4.350 -0.000 0.000 0.191 301 E C 2.091 178.687 176.600 -0.007 0.000 0.985 301 E CA 1.516 57.930 56.400 0.023 0.000 0.801 301 E CB -0.872 28.841 29.700 0.021 0.000 0.750 301 E HN 0.341 nan 8.360 nan 0.000 0.452 302 A N -0.220 122.574 122.820 -0.043 0.000 2.066 302 A HA -0.019 4.301 4.320 -0.000 0.000 0.218 302 A C 2.234 179.761 177.584 -0.094 0.000 1.157 302 A CA 1.327 53.329 52.037 -0.058 0.000 0.670 302 A CB 0.006 18.965 19.000 -0.068 0.000 0.804 302 A HN 0.256 nan 8.150 nan 0.000 0.453 303 R N -2.290 118.095 120.500 -0.191 0.000 2.191 303 R HA 0.254 4.594 4.340 -0.000 0.000 0.196 303 R C 0.926 177.070 176.300 -0.259 0.000 0.991 303 R CA 0.787 56.690 56.100 -0.329 0.000 1.075 303 R CB -0.283 29.636 30.300 -0.635 0.000 1.040 303 R HN 0.543 nan 8.270 nan 0.000 0.526 304 F N -0.935 119.036 119.950 0.035 0.000 2.432 304 F HA 0.464 4.991 4.527 -0.000 0.000 0.247 304 F C 1.646 177.457 175.800 0.018 0.000 0.972 304 F CA 0.622 58.634 58.000 0.021 0.000 1.083 304 F CB -0.850 38.155 39.000 0.010 0.000 1.285 304 F HN 0.252 nan 8.300 nan 0.000 0.693 305 G N 0.794 109.738 108.800 0.240 0.000 2.785 305 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.218 305 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.218 305 G C -1.896 173.077 174.900 0.123 0.000 1.251 305 G CA -0.075 45.106 45.100 0.135 0.000 1.129 305 G HN 0.176 nan 8.290 nan 0.000 0.573 306 P HA 0.009 nan 4.420 nan 0.000 0.217 306 P C 1.426 178.756 177.300 0.049 0.000 1.150 306 P CA 2.582 65.718 63.100 0.059 0.000 0.832 306 P CB -0.728 30.998 31.700 0.043 0.000 0.787 307 N N -0.065 118.657 118.700 0.037 0.000 2.571 307 N HA 0.208 4.948 4.740 -0.000 0.000 0.189 307 N C 1.043 176.499 175.510 -0.089 0.000 1.154 307 N CA 0.514 53.533 53.050 -0.050 0.000 0.907 307 N CB -0.638 37.755 38.487 -0.157 0.000 0.977 307 N HN 0.376 nan 8.380 nan 0.000 0.449 308 A N -0.847 122.017 122.820 0.075 0.000 2.488 308 A HA 0.553 4.873 4.320 -0.000 0.000 0.249 308 A C 1.739 179.367 177.584 0.074 0.000 1.083 308 A CA 0.454 52.588 52.037 0.162 0.000 0.768 308 A CB -0.376 18.770 19.000 0.243 0.000 1.017 308 A HN 1.648 nan 8.150 nan 0.000 0.496 309 G N 0.691 109.527 108.800 0.060 0.000 2.195 309 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.224 309 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.224 309 G C 0.302 175.192 174.900 -0.016 0.000 0.990 309 G CA 0.236 45.352 45.100 0.026 0.000 0.639 309 G HN 1.218 nan 8.290 nan 0.000 0.514 310 H N 2.262 121.248 119.070 -0.139 0.000 2.886 310 H HA 0.246 4.802 4.556 0.000 0.000 0.329 310 H C -1.294 173.952 175.328 -0.137 0.000 1.044 310 H CA -0.202 55.746 56.048 -0.167 0.000 1.456 310 H CB 1.563 31.163 29.762 -0.270 0.000 1.464 310 H HN 0.087 nan 8.280 nan 0.000 0.573 311 P HA -0.019 nan 4.420 nan 0.000 0.230 311 P C 1.194 178.506 177.300 0.020 0.000 1.158 311 P CA 0.817 63.844 63.100 -0.121 0.000 0.769 311 P CB 0.429 32.016 31.700 -0.188 0.000 0.807 312 I N -1.456 119.247 120.570 0.221 0.000 2.726 312 I HA -0.065 4.105 4.170 -0.000 0.000 0.243 312 I C 2.112 178.252 176.117 0.037 0.000 1.082 312 I CA 0.482 61.881 61.300 0.165 0.000 1.447 312 I CB -0.520 37.587 38.000 0.177 0.000 1.250 312 I HN -0.213 nan 8.210 nan 0.000 0.453 313 L N 1.073 122.220 121.223 -0.128 0.000 2.189 313 L HA -0.102 4.238 4.340 -0.000 0.000 0.214 313 L C 1.425 178.263 176.870 -0.053 0.000 1.097 313 L CA 1.008 55.641 54.840 -0.345 0.000 0.764 313 L CB -1.574 39.928 42.059 -0.929 0.000 0.900 313 L HN 0.571 nan 8.230 nan 0.000 0.436 314 G N -0.529 108.267 108.800 -0.008 0.000 2.645 314 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.239 314 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.239 314 G C -0.051 174.942 174.900 0.155 0.000 1.331 314 G CA -0.369 44.768 45.100 0.062 0.000 0.890 314 G HN 0.587 nan 8.290 nan 0.000 0.572 315 A N -0.024 122.859 122.820 0.105 0.000 2.454 315 A HA 0.783 5.103 4.320 -0.000 0.000 0.260 315 A C 1.135 178.817 177.584 0.165 0.000 1.106 315 A CA 1.290 53.403 52.037 0.127 0.000 0.780 315 A CB -0.009 19.003 19.000 0.020 0.000 1.044 315 A HN 2.539 nan 8.150 nan 0.000 0.498 316 A N 3.094 126.025 122.820 0.185 0.000 2.492 316 A HA 0.459 4.779 4.320 -0.000 0.000 0.236 316 A C 0.353 177.909 177.584 -0.048 0.000 1.078 316 A CA 0.513 52.511 52.037 -0.065 0.000 0.773 316 A CB -0.062 18.671 19.000 -0.445 0.000 1.023 316 A HN 1.026 nan 8.150 nan 0.000 0.504 317 D N -1.650 118.708 120.400 -0.070 0.000 2.727 317 D HA 0.706 5.346 4.640 -0.000 0.000 0.264 317 D C -0.562 175.723 176.300 -0.025 0.000 1.101 317 D CA -0.158 53.778 54.000 -0.106 0.000 1.122 317 D CB 0.506 41.228 40.800 -0.130 0.000 1.390 317 D HN 0.782 nan 8.370 nan 0.000 0.606 318 Y N -3.516 116.749 120.300 -0.057 0.000 2.750 318 Y HA 0.763 5.313 4.550 -0.000 0.000 0.335 318 Y C -1.659 174.186 175.900 -0.092 0.000 1.252 318 Y CA -1.313 56.727 58.100 -0.099 0.000 1.064 318 Y CB 1.257 39.633 38.460 -0.141 0.000 1.321 318 Y HN 0.565 nan 8.280 nan 0.000 0.451 319 K N 1.416 121.907 120.400 0.152 0.000 2.606 319 K HA 0.697 5.017 4.320 -0.000 0.000 0.259 319 K C -2.503 174.063 176.600 -0.056 0.000 1.001 319 K CA -0.252 56.062 56.287 0.046 0.000 0.881 319 K CB 1.340 33.841 32.500 0.001 0.000 1.288 319 K HN 0.793 nan 8.250 nan 0.000 0.452 320 L N 3.115 124.255 121.223 -0.139 0.000 2.393 320 L HA 0.778 5.118 4.340 -0.000 0.000 0.260 320 L C -1.095 175.674 176.870 -0.168 0.000 1.002 320 L CA -1.299 53.297 54.840 -0.408 0.000 0.818 320 L CB 2.427 43.733 42.059 -1.255 0.000 1.369 320 L HN 0.263 nan 8.230 nan 0.000 0.412 321 V N 0.408 120.309 119.914 -0.021 0.000 2.777 321 V HA 0.397 4.517 4.120 -0.000 0.000 0.306 321 V C -1.678 174.557 176.094 0.235 0.000 1.112 321 V CA -0.527 61.867 62.300 0.158 0.000 0.917 321 V CB 2.202 34.027 31.823 0.003 0.000 1.018 321 V HN 0.798 nan 8.190 nan 0.000 0.426 322 H N 3.494 122.652 119.070 0.146 0.000 2.667 322 H HA 0.592 5.148 4.556 -0.000 0.000 0.353 322 H C -0.853 174.388 175.328 -0.145 0.000 1.072 322 H CA -0.529 55.510 56.048 -0.016 0.000 1.214 322 H CB 1.267 31.037 29.762 0.014 0.000 1.600 322 H HN 0.707 nan 8.280 nan 0.000 0.527 323 H N 4.700 123.467 119.070 -0.505 0.000 2.705 323 H HA 0.229 4.785 4.556 -0.000 0.000 0.291 323 H C 0.126 175.140 175.328 -0.524 0.000 1.085 323 H CA -0.392 55.443 56.048 -0.356 0.000 1.357 323 H CB -0.139 29.495 29.762 -0.214 0.000 1.419 323 H HN 0.518 nan 8.280 nan 0.000 0.462 324 C N 2.220 121.464 119.300 -0.093 0.000 2.520 324 C HA 0.265 4.725 4.460 -0.000 0.000 0.376 324 C C 2.184 177.193 174.990 0.031 0.000 1.268 324 C CA -0.164 58.879 59.018 0.042 0.000 2.414 324 C CB 0.652 28.469 27.740 0.128 0.000 2.521 324 C HN 0.985 nan 8.230 nan 0.000 0.618 325 K N 1.219 121.657 120.400 0.063 0.000 2.103 325 K HA -0.193 4.127 4.320 -0.000 0.000 0.207 325 K C 1.623 178.234 176.600 0.018 0.000 1.048 325 K CA 2.266 58.574 56.287 0.035 0.000 0.930 325 K CB -1.099 31.429 32.500 0.046 0.000 0.716 325 K HN 0.730 nan 8.250 nan 0.000 0.444 326 N N -0.324 118.397 118.700 0.036 0.000 2.314 326 N HA -0.143 4.597 4.740 -0.000 0.000 0.191 326 N C 1.485 176.964 175.510 -0.051 0.000 1.007 326 N CA 1.856 54.914 53.050 0.014 0.000 0.883 326 N CB -0.296 38.229 38.487 0.064 0.000 0.969 326 N HN 0.828 nan 8.380 nan 0.000 0.441 327 G N -1.695 107.085 108.800 -0.033 0.000 2.217 327 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.246 327 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.246 327 G C 0.158 175.039 174.900 -0.032 0.000 0.990 327 G CA 0.253 45.320 45.100 -0.055 0.000 0.627 327 G HN 0.287 nan 8.290 nan 0.000 0.522 328 R N 0.619 121.115 120.500 -0.006 0.000 2.528 328 R HA 0.629 4.968 4.340 -0.000 0.000 0.271 328 R C -0.364 175.991 176.300 0.091 0.000 1.056 328 R CA -0.117 56.002 56.100 0.030 0.000 1.117 328 R CB 0.562 30.883 30.300 0.035 0.000 1.085 328 R HN 0.145 nan 8.270 nan 0.000 0.530 329 T N 1.388 116.021 114.554 0.131 0.000 2.770 329 T HA 0.329 4.679 4.350 -0.000 0.000 0.283 329 T C -0.175 174.659 174.700 0.225 0.000 0.988 329 T CA -0.480 61.737 62.100 0.195 0.000 0.957 329 T CB 1.372 70.391 68.868 0.252 0.000 0.930 329 T HN 0.113 nan 8.240 nan 0.000 0.443 330 V N 5.718 125.760 119.914 0.213 0.000 2.472 330 V HA 0.655 4.775 4.120 -0.000 0.000 0.290 330 V C -0.698 175.636 176.094 0.400 0.000 1.037 330 V CA -0.636 61.795 62.300 0.217 0.000 0.908 330 V CB 0.542 32.455 31.823 0.151 0.000 0.985 330 V HN 0.899 nan 8.190 nan 0.000 0.454 331 Y N 1.509 121.959 120.300 0.249 0.000 2.625 331 Y HA 0.775 5.325 4.550 -0.000 0.000 0.338 331 Y C -0.159 175.895 175.900 0.257 0.000 1.123 331 Y CA -1.301 56.944 58.100 0.243 0.000 1.046 331 Y CB 1.224 39.763 38.460 0.132 0.000 1.299 331 Y HN 0.555 nan 8.280 nan 0.000 0.464 332 S N 1.946 117.844 115.700 0.330 0.000 2.585 332 S HA 0.752 5.222 4.470 -0.000 0.000 0.277 332 S C -1.140 173.708 174.600 0.412 0.000 1.241 332 S CA -0.394 57.989 58.200 0.304 0.000 1.041 332 S CB 1.244 64.618 63.200 0.290 0.000 0.987 332 S HN 0.959 nan 8.310 nan 0.000 0.512 333 F N 2.356 122.402 119.950 0.160 0.000 2.608 333 F HA 0.539 5.066 4.527 -0.000 0.000 0.309 333 F C 0.009 175.887 175.800 0.130 0.000 1.103 333 F CA -0.567 57.531 58.000 0.164 0.000 0.954 333 F CB 0.688 39.793 39.000 0.175 0.000 1.267 333 F HN 1.249 nan 8.300 nan 0.000 0.444 337 P HA 0.261 nan 4.420 nan 0.000 0.268 337 P C 0.849 178.122 177.300 -0.044 0.000 1.205 337 P CA 1.254 64.311 63.100 -0.072 0.000 0.771 337 P CB 0.509 32.143 31.700 -0.110 0.000 0.858 338 G N 2.231 111.024 108.800 -0.011 0.000 2.385 338 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.284 338 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.284 338 G C 0.585 175.475 174.900 -0.018 0.000 0.899 338 G CA 0.332 45.428 45.100 -0.007 0.000 1.204 338 G HN 0.847 nan 8.290 nan 0.000 0.486 339 G N -1.327 107.462 108.800 -0.019 0.000 3.257 339 G HA2 0.848 4.808 3.960 -0.000 0.000 0.205 339 G HA3 0.848 4.808 3.960 -0.000 0.000 0.205 339 G C -0.654 174.222 174.900 -0.041 0.000 1.234 339 G CA 0.226 45.311 45.100 -0.025 0.000 0.918 339 G HN 0.770 nan 8.290 nan 0.000 0.602 340 T N 0.511 115.034 114.554 -0.050 0.000 3.031 340 T HA 0.423 4.773 4.350 -0.000 0.000 0.305 340 T C -0.364 174.277 174.700 -0.098 0.000 0.985 340 T CA -0.301 61.739 62.100 -0.099 0.000 1.008 340 T CB 1.608 70.381 68.868 -0.159 0.000 1.005 340 T HN 0.438 nan 8.240 nan 0.000 0.444 341 V N 4.170 124.040 119.914 -0.072 0.000 2.540 341 V HA 0.229 4.349 4.120 -0.000 0.000 0.297 341 V C 0.808 176.795 176.094 -0.179 0.000 1.024 341 V CA -0.216 62.070 62.300 -0.024 0.000 1.105 341 V CB -0.017 31.851 31.823 0.074 0.000 0.938 341 V HN 0.756 nan 8.190 nan 0.000 0.482 342 V N 2.371 122.175 119.914 -0.183 0.000 2.769 342 V HA 0.930 5.050 4.120 -0.000 0.000 0.312 342 V C 0.296 176.180 176.094 -0.351 0.000 1.058 342 V CA -0.979 61.007 62.300 -0.524 0.000 0.952 342 V CB 1.745 33.372 31.823 -0.327 0.000 1.019 342 V HN 0.995 nan 8.190 nan 0.000 0.445 343 A N 2.787 125.139 122.820 -0.781 0.000 2.437 343 A HA 0.728 5.048 4.320 -0.000 0.000 0.303 343 A C 0.939 178.732 177.584 0.348 0.000 1.324 343 A CA 0.140 52.072 52.037 -0.175 0.000 0.983 343 A CB 0.090 18.776 19.000 -0.524 0.000 1.142 343 A HN 1.900 nan 8.150 nan 0.000 0.541 344 A N 2.644 125.664 122.820 0.334 0.000 2.387 344 A HA 0.337 4.657 4.320 -0.000 0.000 0.234 344 A C 1.185 178.875 177.584 0.177 0.000 1.253 344 A CA 0.506 52.706 52.037 0.272 0.000 0.894 344 A CB -0.371 18.765 19.000 0.226 0.000 0.963 344 A HN 0.713 nan 8.150 nan 0.000 0.508 345 T N 0.712 115.399 114.554 0.222 0.000 2.946 345 T HA 0.181 4.531 4.350 -0.000 0.000 0.311 345 T C 1.257 175.872 174.700 -0.141 0.000 1.063 345 T CA 0.858 63.003 62.100 0.074 0.000 1.139 345 T CB 0.323 69.294 68.868 0.172 0.000 0.994 345 T HN 0.554 nan 8.240 nan 0.000 0.547 346 S N 2.452 118.029 115.700 -0.205 0.000 2.578 346 S HA 0.367 4.837 4.470 -0.000 0.000 0.231 346 S C 0.114 174.584 174.600 -0.216 0.000 0.994 346 S CA -0.578 57.406 58.200 -0.360 0.000 0.956 346 S CB 0.249 63.044 63.200 -0.676 0.000 0.870 346 S HN 0.770 nan 8.310 nan 0.000 0.494 347 E N 1.329 121.451 120.200 -0.129 0.000 2.272 347 E HA 0.344 4.694 4.350 -0.000 0.000 0.269 347 E C -1.401 175.178 176.600 -0.036 0.000 0.877 347 E CA -0.700 55.660 56.400 -0.067 0.000 0.755 347 E CB 1.451 31.127 29.700 -0.041 0.000 1.192 347 E HN 0.212 nan 8.360 nan 0.000 0.422 348 E N 0.406 120.585 120.200 -0.035 0.000 2.480 348 E HA 0.205 4.555 4.350 -0.000 0.000 0.258 348 E C 0.775 177.274 176.600 -0.169 0.000 0.984 348 E CA 1.182 57.572 56.400 -0.017 0.000 0.930 348 E CB 0.294 29.984 29.700 -0.017 0.000 0.936 348 E HN 0.789 nan 8.360 nan 0.000 0.466 349 G N 3.270 111.799 108.800 -0.452 0.000 2.149 349 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.235 349 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.235 349 G C -0.188 174.260 174.900 -0.753 0.000 1.018 349 G CA -0.174 44.277 45.100 -1.082 0.000 0.728 349 G HN 0.400 nan 8.290 nan 0.000 0.508 350 R N -1.024 119.270 120.500 -0.344 0.000 2.604 350 R HA 0.599 4.939 4.340 -0.000 0.000 0.281 350 R C -0.922 175.507 176.300 0.215 0.000 1.020 350 R CA -0.836 55.252 56.100 -0.020 0.000 0.899 350 R CB 2.635 32.930 30.300 -0.009 0.000 1.205 350 R HN 0.094 nan 8.270 nan 0.000 0.450 351 V N 3.095 123.151 119.914 0.237 0.000 2.459 351 V HA 0.505 4.625 4.120 -0.000 0.000 0.295 351 V C -0.424 175.786 176.094 0.193 0.000 1.029 351 V CA -0.668 61.809 62.300 0.295 0.000 0.874 351 V CB 1.995 33.956 31.823 0.231 0.000 0.985 351 V HN 0.448 nan 8.190 nan 0.000 0.438 352 V N 3.463 123.525 119.914 0.247 0.000 2.686 352 V HA 0.475 4.595 4.120 -0.000 0.000 0.306 352 V C -0.006 176.241 176.094 0.256 0.000 1.065 352 V CA -0.409 62.007 62.300 0.193 0.000 0.894 352 V CB 2.469 34.388 31.823 0.159 0.000 1.004 352 V HN 0.901 nan 8.190 nan 0.000 0.424 353 T N 4.602 119.276 114.554 0.200 0.000 2.928 353 T HA 0.555 4.905 4.350 -0.000 0.000 0.284 353 T C -0.263 174.565 174.700 0.215 0.000 1.008 353 T CA -0.304 61.935 62.100 0.232 0.000 1.057 353 T CB 1.297 70.262 68.868 0.161 0.000 1.018 353 T HN 0.724 nan 8.240 nan 0.000 0.493 354 N N -0.735 118.088 118.700 0.205 0.000 3.449 354 N HA 0.597 5.337 4.740 -0.000 0.000 0.312 354 N C -0.910 174.682 175.510 0.136 0.000 1.582 354 N CA -0.417 52.750 53.050 0.195 0.000 0.850 354 N CB 1.747 40.366 38.487 0.219 0.000 1.822 354 N HN 0.772 nan 8.380 nan 0.000 0.577 358 Q N 0.296 120.121 119.800 0.042 0.000 2.317 358 Q HA 0.276 4.616 4.340 -0.000 0.000 0.229 358 Q C 0.557 176.809 176.000 0.420 0.000 0.984 358 Q CA -0.353 55.475 55.803 0.042 0.000 0.911 358 Q CB 0.337 28.877 28.738 -0.330 0.000 1.217 358 Q HN 0.857 nan 8.270 nan 0.000 0.501 359 Y N 2.184 122.969 120.300 0.808 0.000 2.081 359 Y HA -0.328 4.222 4.550 -0.000 0.000 0.280 359 Y C 2.325 178.474 175.900 0.415 0.000 1.163 359 Y CA 2.631 61.036 58.100 0.509 0.000 1.135 359 Y CB -0.208 38.350 38.460 0.164 0.000 0.970 359 Y HN 0.732 nan 8.280 nan 0.000 0.498 360 S N 0.220 116.179 115.700 0.432 0.000 2.465 360 S HA -0.210 4.260 4.470 -0.000 0.000 0.241 360 S C 0.997 175.641 174.600 0.074 0.000 1.000 360 S CA 0.878 59.196 58.200 0.197 0.000 0.964 360 S CB -0.695 62.640 63.200 0.224 0.000 0.763 360 S HN 0.549 nan 8.310 nan 0.000 0.512 361 R N 0.258 120.800 120.500 0.069 0.000 3.158 361 R HA -0.206 4.134 4.340 -0.000 0.000 0.244 361 R C 0.488 176.790 176.300 0.004 0.000 0.900 361 R CA 0.452 56.553 56.100 0.002 0.000 0.618 361 R CB -1.963 28.290 30.300 -0.078 0.000 1.061 361 R HN 0.664 nan 8.270 nan 0.000 0.471 362 A N -0.276 122.551 122.820 0.012 0.000 2.538 362 A HA 0.130 4.450 4.320 -0.000 0.000 0.269 362 A C 0.502 178.085 177.584 -0.002 0.000 1.231 362 A CA -0.365 51.679 52.037 0.011 0.000 0.948 362 A CB 0.401 19.416 19.000 0.024 0.000 1.110 362 A HN 0.220 nan 8.150 nan 0.000 0.529 363 E N -0.065 120.126 120.200 -0.014 0.000 2.416 363 E HA 0.092 4.442 4.350 -0.000 0.000 0.254 363 E C 0.987 177.581 176.600 -0.011 0.000 1.241 363 E CA -0.190 56.196 56.400 -0.022 0.000 0.969 363 E CB 0.415 30.092 29.700 -0.038 0.000 0.999 363 E HN 0.275 nan 8.360 nan 0.000 0.481 364 R N 0.532 121.023 120.500 -0.016 0.000 2.153 364 R HA -0.003 4.337 4.340 -0.000 0.000 0.218 364 R C -0.042 176.261 176.300 0.004 0.000 1.072 364 R CA 1.065 57.161 56.100 -0.006 0.000 0.990 364 R CB -0.051 30.241 30.300 -0.014 0.000 0.889 364 R HN 0.420 nan 8.270 nan 0.000 0.452 365 N N -0.793 117.907 118.700 0.000 0.000 2.384 365 N HA 0.519 5.259 4.740 -0.000 0.000 0.301 365 N C -1.588 173.944 175.510 0.036 0.000 1.133 365 N CA -0.468 52.592 53.050 0.016 0.000 0.853 365 N CB 1.894 40.377 38.487 -0.006 0.000 1.241 365 N HN 0.144 nan 8.380 nan 0.000 0.502 366 A N 1.284 124.154 122.820 0.083 0.000 2.301 366 A HA 0.437 4.757 4.320 -0.000 0.000 0.298 366 A C -0.384 177.289 177.584 0.148 0.000 1.185 366 A CA -0.481 51.629 52.037 0.122 0.000 0.830 366 A CB -0.174 18.953 19.000 0.212 0.000 1.112 366 A HN 0.892 nan 8.150 nan 0.000 0.508 367 N N 0.290 119.052 118.700 0.103 0.000 2.453 367 N HA 0.766 5.506 4.740 -0.000 0.000 0.290 367 N C -0.844 174.742 175.510 0.128 0.000 1.250 367 N CA 0.100 53.218 53.050 0.115 0.000 0.815 367 N CB 1.974 40.492 38.487 0.052 0.000 1.381 367 N HN 0.889 nan 8.380 nan 0.000 0.510 368 S N -1.531 114.274 115.700 0.175 0.000 2.580 368 S HA 0.625 5.095 4.470 -0.000 0.000 0.281 368 S C -1.403 173.329 174.600 0.220 0.000 1.129 368 S CA -0.920 57.382 58.200 0.169 0.000 0.862 368 S CB 0.205 63.539 63.200 0.224 0.000 1.090 368 S HN 1.044 nan 8.310 nan 0.000 0.451 369 A N 3.208 126.164 122.820 0.227 0.000 2.451 369 A HA 0.555 4.874 4.320 -0.000 0.000 0.266 369 A C 0.259 177.988 177.584 0.243 0.000 1.119 369 A CA -0.412 51.780 52.037 0.259 0.000 0.786 369 A CB -0.423 18.806 19.000 0.382 0.000 1.061 369 A HN 0.779 nan 8.150 nan 0.000 0.503 370 I N 5.335 126.031 120.570 0.210 0.000 2.281 370 I HA 0.267 4.437 4.170 -0.000 0.000 0.293 370 I C 0.331 176.450 176.117 0.003 0.000 1.085 370 I CA 0.069 61.485 61.300 0.194 0.000 1.257 370 I CB -0.014 38.179 38.000 0.323 0.000 1.430 370 I HN 0.474 nan 8.210 nan 0.000 0.489 371 V N 5.241 125.046 119.914 -0.183 0.000 3.046 371 V HA 0.844 4.964 4.120 -0.000 0.000 0.316 371 V C -0.639 175.241 176.094 -0.357 0.000 1.104 371 V CA -0.850 61.260 62.300 -0.316 0.000 1.006 371 V CB 2.617 34.199 31.823 -0.402 0.000 1.058 371 V HN 0.379 nan 8.190 nan 0.000 0.440 372 V N 1.242 121.028 119.914 -0.215 0.000 2.808 372 V HA 0.855 4.975 4.120 -0.000 0.000 0.308 372 V C 0.515 176.586 176.094 -0.039 0.000 1.099 372 V CA 0.396 62.652 62.300 -0.074 0.000 0.920 372 V CB 1.622 33.432 31.823 -0.021 0.000 1.014 372 V HN 1.619 nan 8.190 nan 0.000 0.425 373 G N 5.825 114.653 108.800 0.047 0.000 2.380 373 G HA2 0.485 4.445 3.960 -0.000 0.000 0.242 373 G HA3 0.485 4.445 3.960 -0.000 0.000 0.242 373 G C -0.597 174.265 174.900 -0.063 0.000 1.298 373 G CA 0.397 45.503 45.100 0.011 0.000 0.878 373 G HN 1.306 nan 8.290 nan 0.000 0.542 374 I N -0.369 120.101 120.570 -0.166 0.000 2.785 374 I HA 0.841 5.011 4.170 -0.000 0.000 0.302 374 I C -0.109 175.888 176.117 -0.199 0.000 1.069 374 I CA -1.556 59.641 61.300 -0.171 0.000 1.045 374 I CB 2.280 40.205 38.000 -0.125 0.000 1.236 374 I HN 0.470 nan 8.210 nan 0.000 0.429 375 S N 2.010 117.586 115.700 -0.206 0.000 2.549 375 S HA 0.812 5.282 4.470 -0.000 0.000 0.280 375 S C -3.122 171.059 174.600 -0.699 0.000 1.109 375 S CA -1.615 56.420 58.200 -0.275 0.000 0.905 375 S CB 1.566 64.652 63.200 -0.191 0.000 1.081 375 S HN 0.565 nan 8.310 nan 0.000 0.477 376 P HA 0.235 nan 4.420 nan 0.000 0.267 376 P C -0.032 176.954 177.300 -0.524 0.000 1.205 376 P CA 0.431 63.023 63.100 -0.846 0.000 0.765 376 P CB 0.069 31.622 31.700 -0.245 0.000 0.828 377 E N -0.027 119.875 120.200 -0.496 0.000 3.801 377 E HA -0.158 4.192 4.350 -0.000 0.000 0.319 377 E C 0.358 176.802 176.600 -0.260 0.000 0.784 377 E CA 0.537 56.768 56.400 -0.282 0.000 1.183 377 E CB -1.899 27.692 29.700 -0.181 0.000 1.601 377 E HN 0.268 nan 8.360 nan 0.000 0.441 378 V N -0.334 119.372 119.914 -0.347 0.000 3.251 378 V HA 0.036 4.156 4.120 -0.000 0.000 0.239 378 V C 1.213 177.165 176.094 -0.237 0.000 1.332 378 V CA 1.177 63.329 62.300 -0.247 0.000 1.224 378 V CB 0.460 32.149 31.823 -0.223 0.000 1.004 378 V HN 0.037 nan 8.190 nan 0.000 0.464 379 D N -0.963 119.208 120.400 -0.381 0.000 2.500 379 D HA 0.236 4.876 4.640 -0.000 0.000 0.218 379 D C -0.215 175.910 176.300 -0.292 0.000 1.140 379 D CA 0.418 54.249 54.000 -0.281 0.000 0.830 379 D CB 1.393 42.060 40.800 -0.221 0.000 1.055 379 D HN 0.592 nan 8.370 nan 0.000 0.512 380 Y N -2.560 117.534 120.300 -0.344 0.000 2.779 380 Y HA 0.491 5.041 4.550 0.000 0.000 0.340 380 Y C -2.999 172.819 175.900 -0.137 0.000 1.252 380 Y CA -2.369 55.561 58.100 -0.283 0.000 1.072 380 Y CB -0.205 38.007 38.460 -0.414 0.000 1.343 380 Y HN -0.369 nan 8.280 nan 0.000 0.450 381 P HA 0.142 nan 4.420 nan 0.000 0.271 381 P C 0.514 177.805 177.300 -0.016 0.000 1.233 381 P CA 0.905 64.019 63.100 0.023 0.000 0.795 381 P CB 0.520 32.267 31.700 0.078 0.000 0.936 382 G N -0.646 108.135 108.800 -0.032 0.000 3.277 382 G HA2 0.020 3.980 3.960 -0.000 0.000 0.243 382 G HA3 0.020 3.980 3.960 -0.000 0.000 0.243 382 G C -0.111 174.789 174.900 0.000 0.000 1.107 382 G CA -0.120 44.956 45.100 -0.040 0.000 0.771 382 G HN 0.607 nan 8.290 nan 0.000 0.544 383 D N 0.755 121.167 120.400 0.019 0.000 2.414 383 D HA 0.095 4.735 4.640 -0.000 0.000 0.242 383 D C -1.709 174.576 176.300 -0.025 0.000 1.129 383 D CA -1.246 52.755 54.000 0.002 0.000 0.885 383 D CB 2.086 42.892 40.800 0.009 0.000 1.198 383 D HN -0.097 nan 8.370 nan 0.000 0.437 384 P HA -0.125 nan 4.420 nan 0.000 0.217 384 P C 1.255 178.471 177.300 -0.140 0.000 1.151 384 P CA 1.059 64.083 63.100 -0.127 0.000 0.849 384 P CB 0.151 31.742 31.700 -0.182 0.000 0.787 385 L N -2.196 118.910 121.223 -0.196 0.000 2.611 385 L HA 0.209 4.549 4.340 -0.000 0.000 0.229 385 L C 2.047 178.898 176.870 -0.032 0.000 1.137 385 L CA 0.123 54.878 54.840 -0.142 0.000 0.901 385 L CB -0.583 41.350 42.059 -0.209 0.000 1.098 385 L HN -0.051 nan 8.230 nan 0.000 0.456 386 A N 0.546 123.388 122.820 0.036 0.000 1.968 386 A HA -0.024 4.296 4.320 -0.000 0.000 0.217 386 A C 2.358 179.980 177.584 0.064 0.000 1.169 386 A CA 1.418 53.528 52.037 0.122 0.000 0.638 386 A CB -0.666 18.476 19.000 0.236 0.000 0.812 386 A HN 0.411 nan 8.150 nan 0.000 0.446 387 G N 0.365 109.204 108.800 0.065 0.000 2.440 387 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.218 387 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.218 387 G C 1.496 176.352 174.900 -0.074 0.000 1.154 387 G CA 1.189 46.232 45.100 -0.096 0.000 0.767 387 G HN 0.484 nan 8.290 nan 0.000 0.552 388 I N 0.044 120.578 120.570 -0.061 0.000 2.179 388 I HA -0.161 4.009 4.170 -0.000 0.000 0.242 388 I C 3.034 179.148 176.117 -0.005 0.000 1.088 388 I CA 1.047 62.324 61.300 -0.038 0.000 1.357 388 I CB -0.206 37.808 38.000 0.023 0.000 1.051 388 I HN 0.071 nan 8.210 nan 0.000 0.409 389 R N -0.027 120.487 120.500 0.023 0.000 2.096 389 R HA -0.180 4.160 4.340 -0.000 0.000 0.235 389 R C 2.359 178.700 176.300 0.068 0.000 1.127 389 R CA 1.673 57.800 56.100 0.046 0.000 0.968 389 R CB -0.454 29.884 30.300 0.064 0.000 0.861 389 R HN 0.306 nan 8.270 nan 0.000 0.440 390 F N 1.864 121.748 119.950 -0.111 0.000 2.146 390 F HA -0.218 4.309 4.527 0.000 0.000 0.298 390 F C 2.327 178.093 175.800 -0.057 0.000 1.096 390 F CA 1.358 59.285 58.000 -0.122 0.000 1.275 390 F CB 0.115 38.906 39.000 -0.348 0.000 1.008 390 F HN 0.008 nan 8.300 nan 0.000 0.480 391 Q N 0.230 119.963 119.800 -0.112 0.000 1.975 391 Q HA -0.245 4.095 4.340 -0.000 0.000 0.205 391 Q C 2.296 178.204 176.000 -0.153 0.000 0.990 391 Q CA 2.064 57.771 55.803 -0.160 0.000 0.845 391 Q CB -0.368 28.301 28.738 -0.116 0.000 0.913 391 Q HN 0.390 nan 8.270 nan 0.000 0.420 392 R N 0.595 121.043 120.500 -0.086 0.000 2.140 392 R HA -0.252 4.088 4.340 -0.000 0.000 0.250 392 R C 2.278 178.536 176.300 -0.070 0.000 1.150 392 R CA 1.834 57.900 56.100 -0.058 0.000 0.966 392 R CB -0.328 29.956 30.300 -0.025 0.000 0.869 392 R HN 0.390 nan 8.270 nan 0.000 0.445 393 E N 0.390 120.538 120.200 -0.088 0.000 2.049 393 E HA -0.237 4.113 4.350 -0.000 0.000 0.198 393 E C 1.787 178.302 176.600 -0.142 0.000 1.007 393 E CA 1.249 57.593 56.400 -0.093 0.000 0.809 393 E CB 0.011 29.666 29.700 -0.074 0.000 0.749 393 E HN 0.089 nan 8.360 nan 0.000 0.450 394 L N 1.271 122.334 121.223 -0.267 0.000 2.083 394 L HA -0.162 4.178 4.340 -0.000 0.000 0.209 394 L C 2.051 178.862 176.870 -0.099 0.000 1.083 394 L CA 1.757 56.457 54.840 -0.233 0.000 0.752 394 L CB -0.557 41.293 42.059 -0.349 0.000 0.899 394 L HN 0.193 nan 8.230 nan 0.000 0.433 395 E N -1.660 118.495 120.200 -0.075 0.000 2.072 395 E HA -0.121 4.229 4.350 -0.000 0.000 0.190 395 E C 2.221 178.835 176.600 0.023 0.000 0.982 395 E CA 1.153 57.547 56.400 -0.010 0.000 0.803 395 E CB -0.048 29.647 29.700 -0.008 0.000 0.755 395 E HN 0.346 nan 8.360 nan 0.000 0.453 396 S N 1.213 116.912 115.700 -0.001 0.000 2.353 396 S HA -0.229 4.241 4.470 -0.000 0.000 0.222 396 S C 1.843 176.485 174.600 0.070 0.000 1.035 396 S CA 1.565 59.780 58.200 0.025 0.000 1.025 396 S CB -0.438 62.763 63.200 0.002 0.000 0.902 396 S HN 0.254 nan 8.310 nan 0.000 0.440 397 N N 1.626 120.342 118.700 0.027 0.000 2.061 397 N HA -0.129 4.611 4.740 -0.000 0.000 0.193 397 N C 1.612 177.139 175.510 0.028 0.000 1.030 397 N CA 1.625 54.688 53.050 0.022 0.000 0.856 397 N CB -0.433 38.053 38.487 -0.002 0.000 1.023 397 N HN 0.354 nan 8.380 nan 0.000 0.424 398 A N -0.807 122.032 122.820 0.033 0.000 1.930 398 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 398 A C 2.151 179.752 177.584 0.029 0.000 1.175 398 A CA 1.293 53.341 52.037 0.019 0.000 0.627 398 A CB -1.247 17.766 19.000 0.021 0.000 0.815 398 A HN 0.614 nan 8.150 nan 0.000 0.443 399 Y N 0.529 120.798 120.300 -0.052 0.000 2.081 399 Y HA -0.290 4.260 4.550 -0.000 0.000 0.280 399 Y C 2.454 178.300 175.900 -0.091 0.000 1.163 399 Y CA 2.472 60.522 58.100 -0.083 0.000 1.135 399 Y CB -0.195 38.199 38.460 -0.110 0.000 0.970 399 Y HN 0.213 nan 8.280 nan 0.000 0.498 400 K N 0.181 120.576 120.400 -0.009 0.000 2.015 400 K HA -0.242 4.078 4.320 -0.000 0.000 0.216 400 K C 1.946 178.465 176.600 -0.134 0.000 1.052 400 K CA 2.304 58.539 56.287 -0.087 0.000 0.937 400 K CB -0.599 31.903 32.500 0.003 0.000 0.719 400 K HN 0.420 nan 8.250 nan 0.000 0.446 401 L N -0.462 120.708 121.223 -0.088 0.000 2.349 401 L HA -0.119 4.221 4.340 -0.000 0.000 0.220 401 L C 2.208 178.999 176.870 -0.132 0.000 1.130 401 L CA 1.084 55.868 54.840 -0.092 0.000 0.791 401 L CB -0.524 41.495 42.059 -0.067 0.000 0.918 401 L HN 0.355 nan 8.230 nan 0.000 0.444 402 G N -1.032 107.663 108.800 -0.175 0.000 2.939 402 G HA2 0.286 4.246 3.960 -0.000 0.000 0.210 402 G HA3 0.286 4.246 3.960 -0.000 0.000 0.210 402 G C 1.129 175.892 174.900 -0.229 0.000 1.160 402 G CA 0.481 45.464 45.100 -0.194 0.000 0.770 402 G HN 0.486 nan 8.290 nan 0.000 0.543 403 G N -1.517 107.119 108.800 -0.274 0.000 2.145 403 G HA2 0.302 4.262 3.960 -0.000 0.000 0.176 403 G HA3 0.302 4.262 3.960 -0.000 0.000 0.176 403 G C 0.395 175.061 174.900 -0.391 0.000 1.013 403 G CA 1.040 45.986 45.100 -0.257 0.000 0.689 403 G HN 1.630 nan 8.290 nan 0.000 0.506 404 E N -1.591 118.171 120.200 -0.730 0.000 2.604 404 E HA -0.375 3.975 4.350 -0.000 0.000 0.255 404 E C 1.172 177.277 176.600 -0.825 0.000 1.164 404 E CA 2.175 57.842 56.400 -1.220 0.000 0.737 404 E CB -2.119 27.328 29.700 -0.421 0.000 1.317 404 E HN 0.892 nan 8.360 nan 0.000 0.417 405 N N -2.125 116.207 118.700 -0.614 0.000 2.368 405 N HA 0.230 4.970 4.740 -0.000 0.000 0.178 405 N C 0.469 176.044 175.510 0.108 0.000 1.076 405 N CA 0.781 53.733 53.050 -0.162 0.000 0.889 405 N CB 0.248 38.677 38.487 -0.097 0.000 1.040 405 N HN 0.742 nan 8.380 nan 0.000 0.463 406 Y N -0.497 119.869 120.300 0.109 0.000 4.936 406 Y HA -0.263 4.287 4.550 -0.000 0.000 0.266 406 Y C -0.110 175.911 175.900 0.202 0.000 0.909 406 Y CA 0.204 58.488 58.100 0.307 0.000 1.828 406 Y CB -1.907 36.773 38.460 0.367 0.000 1.283 406 Y HN 0.083 nan 8.280 nan 0.000 0.511 407 D N 0.563 121.069 120.400 0.176 0.000 2.364 407 D HA 0.468 5.107 4.640 -0.000 0.000 0.236 407 D C 0.596 176.855 176.300 -0.069 0.000 1.221 407 D CA 1.070 55.123 54.000 0.089 0.000 0.891 407 D CB 0.872 41.661 40.800 -0.019 0.000 1.190 407 D HN 0.323 nan 8.370 nan 0.000 0.449 408 A N 1.506 124.143 122.820 -0.305 0.000 2.342 408 A HA 0.534 4.854 4.320 -0.000 0.000 0.323 408 A C -2.498 174.878 177.584 -0.347 0.000 1.125 408 A CA -1.449 50.286 52.037 -0.503 0.000 0.785 408 A CB 1.480 19.738 19.000 -1.238 0.000 1.221 408 A HN 0.267 nan 8.150 nan 0.000 0.463 409 P HA 0.327 nan 4.420 nan 0.000 0.265 409 P C -0.388 176.740 177.300 -0.287 0.000 1.193 409 P CA 0.512 63.477 63.100 -0.225 0.000 0.765 409 P CB 1.020 32.618 31.700 -0.169 0.000 0.823 410 A N 2.714 125.377 122.820 -0.263 0.000 2.594 410 A HA 0.667 4.987 4.320 -0.000 0.000 0.295 410 A C -1.223 176.213 177.584 -0.247 0.000 1.071 410 A CA -0.483 51.381 52.037 -0.288 0.000 0.685 410 A CB 1.932 20.788 19.000 -0.240 0.000 1.285 410 A HN 0.544 nan 8.150 nan 0.000 0.405 411 Q N 0.638 120.276 119.800 -0.271 0.000 2.426 411 Q HA 0.408 4.748 4.340 -0.000 0.000 0.278 411 Q C -1.381 174.516 176.000 -0.171 0.000 1.007 411 Q CA -0.684 55.007 55.803 -0.187 0.000 0.850 411 Q CB 1.691 30.332 28.738 -0.161 0.000 1.427 411 Q HN 0.720 nan 8.270 nan 0.000 0.391 412 K N 2.745 123.083 120.400 -0.104 0.000 2.295 412 K HA 0.116 4.436 4.320 -0.000 0.000 0.270 412 K C 1.155 177.726 176.600 -0.047 0.000 1.011 412 K CA -0.423 55.811 56.287 -0.089 0.000 0.953 412 K CB 0.570 33.033 32.500 -0.063 0.000 0.956 412 K HN 0.516 nan 8.250 nan 0.000 0.477 413 I N 2.296 122.829 120.570 -0.061 0.000 2.118 413 I HA -0.250 3.920 4.170 -0.000 0.000 0.241 413 I C 2.283 178.438 176.117 0.063 0.000 1.070 413 I CA 1.794 63.098 61.300 0.007 0.000 1.327 413 I CB -1.966 36.019 38.000 -0.024 0.000 1.034 413 I HN 0.976 nan 8.210 nan 0.000 0.405 414 G N 1.794 110.605 108.800 0.018 0.000 2.599 414 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.219 414 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.219 414 G C 1.076 175.983 174.900 0.012 0.000 1.193 414 G CA 1.620 46.727 45.100 0.012 0.000 0.778 414 G HN 0.581 nan 8.290 nan 0.000 0.589 415 D N -0.747 119.661 120.400 0.012 0.000 2.305 415 D HA 0.019 4.659 4.640 -0.000 0.000 0.206 415 D C 1.921 178.228 176.300 0.011 0.000 0.974 415 D CA 0.108 54.107 54.000 -0.001 0.000 0.871 415 D CB -0.460 40.332 40.800 -0.013 0.000 0.947 415 D HN 0.343 nan 8.370 nan 0.000 0.516 416 F N 1.389 121.296 119.950 -0.072 0.000 2.102 416 F HA -0.108 4.419 4.527 -0.000 0.000 0.298 416 F C 1.714 177.493 175.800 -0.035 0.000 1.105 416 F CA 1.020 58.978 58.000 -0.070 0.000 1.239 416 F CB -0.260 38.679 39.000 -0.103 0.000 0.991 416 F HN -0.100 nan 8.300 nan 0.000 0.474 417 L N 0.616 121.747 121.223 -0.153 0.000 2.013 417 L HA -0.229 4.111 4.340 -0.000 0.000 0.212 417 L C 2.365 179.102 176.870 -0.221 0.000 1.073 417 L CA 1.904 56.613 54.840 -0.219 0.000 0.753 417 L CB -1.347 40.692 42.059 -0.034 0.000 0.890 417 L HN 0.103 nan 8.230 nan 0.000 0.432 418 K N -1.217 119.102 120.400 -0.135 0.000 2.262 418 K HA 0.225 4.545 4.320 -0.000 0.000 0.200 418 K C 1.278 177.810 176.600 -0.114 0.000 1.049 418 K CA 0.859 57.084 56.287 -0.103 0.000 0.979 418 K CB -0.006 32.459 32.500 -0.060 0.000 0.773 418 K HN 0.355 nan 8.250 nan 0.000 0.474 419 G N 0.737 109.460 108.800 -0.128 0.000 2.179 419 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.220 419 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.220 419 G C -0.255 174.608 174.900 -0.062 0.000 0.990 419 G CA 0.136 45.172 45.100 -0.107 0.000 0.646 419 G HN 0.297 nan 8.290 nan 0.000 0.517 420 R N 0.777 121.247 120.500 -0.050 0.000 4.886 420 R HA 0.445 4.785 4.340 -0.000 0.000 0.181 420 R C 1.627 177.910 176.300 -0.029 0.000 1.989 420 R CA 0.714 56.793 56.100 -0.036 0.000 1.623 420 R CB -1.077 29.204 30.300 -0.031 0.000 1.383 420 R HN 0.494 nan 8.270 nan 0.000 0.847 421 D N 2.413 122.796 120.400 -0.028 0.000 2.244 421 D HA -0.180 4.460 4.640 -0.000 0.000 0.197 421 D C -0.673 175.610 176.300 -0.029 0.000 1.006 421 D CA 1.245 55.231 54.000 -0.022 0.000 0.888 421 D CB -1.055 39.732 40.800 -0.022 0.000 0.912 421 D HN 0.322 nan 8.370 nan 0.000 0.452 422 P HA 0.120 nan 4.420 nan 0.000 0.222 422 P C 1.037 178.315 177.300 -0.036 0.000 1.157 422 P CA 0.765 63.844 63.100 -0.034 0.000 0.816 422 P CB 0.119 31.801 31.700 -0.030 0.000 0.813 423 S N 0.790 116.469 115.700 -0.034 0.000 2.549 423 S HA -0.007 4.463 4.470 -0.000 0.000 0.278 423 S C 0.384 174.960 174.600 -0.041 0.000 1.344 423 S CA -0.150 58.029 58.200 -0.034 0.000 1.025 423 S CB -0.084 63.097 63.200 -0.031 0.000 0.851 423 S HN -0.003 nan 8.310 nan 0.000 0.530 424 Q N 2.882 122.658 119.800 -0.039 0.000 2.252 424 Q HA 0.477 4.817 4.340 -0.000 0.000 0.256 424 Q C -0.047 175.926 176.000 -0.044 0.000 1.020 424 Q CA -0.951 54.826 55.803 -0.043 0.000 0.913 424 Q CB 0.237 28.951 28.738 -0.039 0.000 1.286 424 Q HN 0.706 nan 8.270 nan 0.000 0.480 425 L N 0.589 121.783 121.223 -0.048 0.000 2.554 425 L HA 0.130 4.470 4.340 -0.000 0.000 0.293 425 L C 0.946 177.791 176.870 -0.042 0.000 1.252 425 L CA 0.773 55.584 54.840 -0.050 0.000 0.862 425 L CB -0.344 41.685 42.059 -0.050 0.000 1.113 425 L HN 0.926 nan 8.230 nan 0.000 0.510 426 G N 0.551 109.324 108.800 -0.044 0.000 2.890 426 G HA2 0.171 4.131 3.960 -0.000 0.000 0.189 426 G HA3 0.171 4.131 3.960 -0.000 0.000 0.189 426 G C 0.506 175.385 174.900 -0.035 0.000 1.342 426 G CA 0.246 45.325 45.100 -0.036 0.000 1.026 426 G HN 0.731 nan 8.290 nan 0.000 0.579 427 D N -0.751 119.631 120.400 -0.029 0.000 2.178 427 D HA -0.113 4.527 4.640 -0.000 0.000 0.202 427 D C 1.254 177.534 176.300 -0.033 0.000 0.974 427 D CA 0.386 54.370 54.000 -0.026 0.000 0.841 427 D CB -0.718 40.071 40.800 -0.017 0.000 0.953 427 D HN 0.059 nan 8.370 nan 0.000 0.478 428 V N 1.845 121.734 119.914 -0.041 0.000 2.425 428 V HA 0.021 4.141 4.120 -0.000 0.000 0.276 428 V C 0.501 176.559 176.094 -0.060 0.000 1.017 428 V CA 0.267 62.535 62.300 -0.053 0.000 1.062 428 V CB -0.181 31.595 31.823 -0.078 0.000 0.997 428 V HN 0.084 nan 8.190 nan 0.000 0.476 429 E N 7.356 127.524 120.200 -0.053 0.000 2.248 429 E HA 0.397 4.747 4.350 -0.000 0.000 0.272 429 E C -2.364 174.201 176.600 -0.059 0.000 1.008 429 E CA -1.979 54.389 56.400 -0.054 0.000 0.856 429 E CB 1.175 30.847 29.700 -0.046 0.000 1.120 429 E HN 0.472 nan 8.360 nan 0.000 0.397 430 P HA -0.017 nan 4.420 nan 0.000 0.276 430 P C 0.052 177.325 177.300 -0.045 0.000 1.243 430 P CA 0.023 63.095 63.100 -0.046 0.000 0.768 430 P CB 1.166 32.844 31.700 -0.036 0.000 0.856 431 S N 2.872 118.542 115.700 -0.049 0.000 2.501 431 S HA 0.017 4.487 4.470 -0.000 0.000 0.220 431 S C 0.684 175.202 174.600 -0.138 0.000 0.997 431 S CA -0.334 57.807 58.200 -0.097 0.000 0.919 431 S CB -0.716 62.422 63.200 -0.103 0.000 0.778 431 S HN 0.367 nan 8.310 nan 0.000 0.523 432 F N 3.030 122.857 119.950 -0.205 0.000 2.602 432 F HA 0.400 4.927 4.527 0.000 0.000 0.367 432 F C 0.278 175.918 175.800 -0.267 0.000 1.126 432 F CA 0.840 58.689 58.000 -0.253 0.000 1.321 432 F CB 0.535 39.422 39.000 -0.189 0.000 1.094 432 F HN -0.002 nan 8.300 nan 0.000 0.594 433 T N 7.499 121.458 114.554 -0.991 0.000 2.993 433 T HA 0.269 4.619 4.350 -0.000 0.000 0.312 433 T C -1.971 172.207 174.700 -0.869 0.000 1.115 433 T CA -1.096 60.620 62.100 -0.641 0.000 1.027 433 T CB 1.969 70.515 68.868 -0.537 0.000 1.116 433 T HN 0.297 nan 8.240 nan 0.000 0.464 434 P HA 0.076 nan 4.420 nan 0.000 0.215 434 P C 0.641 177.920 177.300 -0.036 0.000 1.163 434 P CA 1.336 64.346 63.100 -0.150 0.000 0.894 434 P CB 0.154 31.821 31.700 -0.056 0.000 0.791 435 G N -2.207 106.668 108.800 0.126 0.000 2.340 435 G HA2 0.486 4.446 3.960 -0.000 0.000 0.299 435 G HA3 0.486 4.446 3.960 -0.000 0.000 0.299 435 G C -2.004 172.981 174.900 0.142 0.000 1.291 435 G CA -0.384 44.788 45.100 0.119 0.000 0.841 435 G HN 0.163 nan 8.290 nan 0.000 0.500 436 I N -1.932 118.645 120.570 0.012 0.000 2.785 436 I HA 0.848 5.018 4.170 -0.000 0.000 0.302 436 I C -1.044 175.016 176.117 -0.094 0.000 1.069 436 I CA -1.720 59.524 61.300 -0.092 0.000 1.045 436 I CB 1.915 39.833 38.000 -0.138 0.000 1.236 436 I HN 0.621 nan 8.210 nan 0.000 0.429 437 K N 5.202 125.527 120.400 -0.125 0.000 2.425 437 K HA 0.407 4.727 4.320 -0.000 0.000 0.259 437 K C -1.060 175.468 176.600 -0.121 0.000 0.978 437 K CA -0.730 55.491 56.287 -0.110 0.000 0.883 437 K CB 1.047 33.479 32.500 -0.112 0.000 1.110 437 K HN 0.571 nan 8.250 nan 0.000 0.436 438 L N 3.089 124.250 121.223 -0.104 0.000 2.559 438 L HA 0.075 4.415 4.340 -0.000 0.000 0.282 438 L C 0.852 177.665 176.870 -0.095 0.000 1.232 438 L CA 1.086 55.864 54.840 -0.103 0.000 0.885 438 L CB 0.286 42.295 42.059 -0.083 0.000 1.131 438 L HN 0.939 nan 8.230 nan 0.000 0.498 439 T N 1.198 115.692 114.554 -0.100 0.000 2.653 439 T HA 0.177 4.527 4.350 -0.000 0.000 0.306 439 T C -1.617 173.044 174.700 -0.065 0.000 1.426 439 T CA -0.651 61.401 62.100 -0.080 0.000 1.008 439 T CB 1.385 70.201 68.868 -0.086 0.000 1.692 439 T HN 0.551 nan 8.240 nan 0.000 0.483 440 D N 1.769 122.146 120.400 -0.039 0.000 2.428 440 D HA 0.344 4.983 4.640 -0.000 0.000 0.221 440 D C 1.411 177.725 176.300 0.024 0.000 1.123 440 D CA -0.270 53.731 54.000 0.003 0.000 0.869 440 D CB 0.075 40.879 40.800 0.006 0.000 1.032 440 D HN 0.465 nan 8.370 nan 0.000 0.506 441 L N 2.317 123.558 121.223 0.030 0.000 2.265 441 L HA -0.128 4.212 4.340 -0.000 0.000 0.215 441 L C 2.138 179.175 176.870 0.278 0.000 1.117 441 L CA 0.413 55.243 54.840 -0.015 0.000 0.782 441 L CB -0.286 41.438 42.059 -0.559 0.000 0.914 441 L HN 0.343 nan 8.230 nan 0.000 0.441 442 S N 0.045 115.944 115.700 0.332 0.000 2.407 442 S HA -0.193 4.277 4.470 -0.000 0.000 0.235 442 S C 1.774 176.474 174.600 0.166 0.000 1.036 442 S CA 1.305 59.658 58.200 0.254 0.000 1.013 442 S CB -0.157 63.093 63.200 0.083 0.000 0.820 442 S HN 0.441 nan 8.310 nan 0.000 0.476 443 K N 0.890 121.361 120.400 0.117 0.000 2.418 443 K HA 0.247 4.567 4.320 -0.000 0.000 0.195 443 K C 1.957 178.609 176.600 0.087 0.000 1.035 443 K CA 0.708 57.038 56.287 0.073 0.000 1.003 443 K CB -0.095 32.427 32.500 0.036 0.000 0.793 443 K HN 0.379 nan 8.250 nan 0.000 0.494 444 A N 1.097 124.006 122.820 0.149 0.000 1.984 444 A HA 0.163 4.483 4.320 -0.000 0.000 0.214 444 A C 1.106 178.763 177.584 0.122 0.000 1.173 444 A CA 0.453 52.584 52.037 0.157 0.000 0.673 444 A CB 0.132 19.289 19.000 0.261 0.000 0.830 444 A HN 0.085 nan 8.150 nan 0.000 0.453 445 L N -1.051 120.255 121.223 0.138 0.000 2.279 445 L HA 0.439 4.779 4.340 -0.000 0.000 0.262 445 L C -2.663 174.252 176.870 0.075 0.000 1.019 445 L CA -2.581 52.281 54.840 0.037 0.000 0.823 445 L CB 1.335 43.338 42.059 -0.092 0.000 1.358 445 L HN -0.132 nan 8.230 nan 0.000 0.432 446 P HA 0.093 nan 4.420 nan 0.000 0.269 446 P C -2.117 175.206 177.300 0.037 0.000 1.209 446 P CA -0.892 62.273 63.100 0.109 0.000 0.776 446 P CB 0.116 31.942 31.700 0.209 0.000 0.876 447 P HA -0.204 nan 4.420 nan 0.000 0.218 447 P C 0.946 178.134 177.300 -0.187 0.000 1.152 447 P CA 1.601 64.584 63.100 -0.196 0.000 0.857 447 P CB -0.291 31.166 31.700 -0.405 0.000 0.787 448 F N -1.012 118.960 119.950 0.038 0.000 2.456 448 F HA 0.055 4.582 4.527 -0.000 0.000 0.298 448 F C 2.356 178.174 175.800 0.029 0.000 1.104 448 F CA 0.757 58.773 58.000 0.026 0.000 1.435 448 F CB -1.369 37.637 39.000 0.010 0.000 1.078 448 F HN -0.102 nan 8.300 nan 0.000 0.546 449 A N -0.340 122.587 122.820 0.178 0.000 1.898 449 A HA -0.028 4.292 4.320 -0.000 0.000 0.214 449 A C 2.357 180.003 177.584 0.102 0.000 1.183 449 A CA 1.370 53.465 52.037 0.096 0.000 0.622 449 A CB -1.053 17.961 19.000 0.024 0.000 0.824 449 A HN 0.126 nan 8.150 nan 0.000 0.444 450 V N 0.293 120.290 119.914 0.138 0.000 2.343 450 V HA -0.255 3.865 4.120 -0.000 0.000 0.247 450 V C 2.558 178.768 176.094 0.194 0.000 1.051 450 V CA 2.268 64.729 62.300 0.268 0.000 1.036 450 V CB -0.605 31.378 31.823 0.267 0.000 0.654 450 V HN 0.752 nan 8.190 nan 0.000 0.451 451 E N 0.257 120.523 120.200 0.109 0.000 2.058 451 E HA -0.262 4.088 4.350 -0.000 0.000 0.194 451 E C 2.229 178.889 176.600 0.101 0.000 0.997 451 E CA 1.624 58.072 56.400 0.080 0.000 0.801 451 E CB -0.171 29.588 29.700 0.098 0.000 0.746 451 E HN 0.558 nan 8.360 nan 0.000 0.450 452 A N 1.376 124.272 122.820 0.126 0.000 1.902 452 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 452 A C 2.136 179.772 177.584 0.087 0.000 1.181 452 A CA 1.282 53.384 52.037 0.109 0.000 0.623 452 A CB -0.465 18.599 19.000 0.107 0.000 0.818 452 A HN 0.309 nan 8.150 nan 0.000 0.443 453 I N -0.457 120.186 120.570 0.121 0.000 2.226 453 I HA -0.210 3.960 4.170 -0.000 0.000 0.245 453 I C 2.540 178.760 176.117 0.171 0.000 1.100 453 I CA 1.505 62.895 61.300 0.150 0.000 1.374 453 I CB -1.385 36.762 38.000 0.246 0.000 1.057 453 I HN 0.344 nan 8.210 nan 0.000 0.413 454 R N 0.540 121.161 120.500 0.202 0.000 2.103 454 R HA -0.223 4.116 4.340 -0.000 0.000 0.242 454 R C 2.309 178.605 176.300 -0.007 0.000 1.142 454 R CA 1.821 57.965 56.100 0.074 0.000 0.960 454 R CB -0.266 29.992 30.300 -0.070 0.000 0.858 454 R HN 0.444 nan 8.270 nan 0.000 0.439 455 E N -0.178 120.013 120.200 -0.016 0.000 2.107 455 E HA -0.138 4.212 4.350 -0.000 0.000 0.191 455 E C 1.783 178.237 176.600 -0.244 0.000 0.982 455 E CA 0.953 57.312 56.400 -0.068 0.000 0.809 455 E CB 0.045 29.757 29.700 0.020 0.000 0.756 455 E HN 0.388 nan 8.360 nan 0.000 0.459 456 A N 0.960 123.609 122.820 -0.284 0.000 1.929 456 A HA -0.096 4.224 4.320 -0.000 0.000 0.216 456 A C 2.097 179.114 177.584 -0.945 0.000 1.176 456 A CA 0.804 52.420 52.037 -0.701 0.000 0.628 456 A CB -0.434 18.225 19.000 -0.567 0.000 0.816 456 A HN 0.272 nan 8.150 nan 0.000 0.444 457 I N -0.013 120.306 120.570 -0.418 0.000 2.226 457 I HA -0.147 4.023 4.170 -0.000 0.000 0.245 457 I C -0.649 175.462 176.117 -0.011 0.000 1.100 457 I CA 1.247 62.480 61.300 -0.112 0.000 1.374 457 I CB -0.837 37.244 38.000 0.136 0.000 1.057 457 I HN 0.231 nan 8.210 nan 0.000 0.413 458 P HA -0.110 nan 4.420 nan 0.000 0.216 458 P C 1.502 178.761 177.300 -0.067 0.000 1.153 458 P CA 1.574 64.656 63.100 -0.029 0.000 0.844 458 P CB -0.046 31.625 31.700 -0.048 0.000 0.787 459 A N -1.003 121.680 122.820 -0.229 0.000 1.986 459 A HA -0.220 4.100 4.320 -0.000 0.000 0.220 459 A C 1.878 179.463 177.584 0.002 0.000 1.171 459 A CA 1.574 53.468 52.037 -0.238 0.000 0.640 459 A CB -1.728 16.844 19.000 -0.713 0.000 0.811 459 A HN 0.058 nan 8.150 nan 0.000 0.451 460 F N -0.188 119.677 119.950 -0.140 0.000 2.206 460 F HA -0.036 4.491 4.527 -0.000 0.000 0.298 460 F C 1.991 177.695 175.800 -0.159 0.000 1.090 460 F CA 0.785 58.658 58.000 -0.212 0.000 1.323 460 F CB -1.195 37.629 39.000 -0.292 0.000 1.028 460 F HN 0.364 nan 8.300 nan 0.000 0.492 461 D N 0.207 120.716 120.400 0.181 0.000 2.190 461 D HA -0.186 4.454 4.640 -0.000 0.000 0.200 461 D C 2.163 178.491 176.300 0.046 0.000 0.992 461 D CA 1.209 55.287 54.000 0.131 0.000 0.854 461 D CB 0.045 40.912 40.800 0.113 0.000 0.936 461 D HN 0.132 nan 8.370 nan 0.000 0.462 462 R N -0.362 120.158 120.500 0.033 0.000 2.189 462 R HA 0.025 4.365 4.340 -0.000 0.000 0.223 462 R C 2.105 178.401 176.300 -0.006 0.000 1.092 462 R CA 0.882 56.991 56.100 0.015 0.000 0.989 462 R CB 0.087 30.399 30.300 0.020 0.000 0.876 462 R HN 0.193 nan 8.270 nan 0.000 0.457 463 K N 0.209 120.590 120.400 -0.032 0.000 2.166 463 K HA 0.065 4.385 4.320 -0.000 0.000 0.201 463 K C 0.420 176.946 176.600 -0.124 0.000 1.052 463 K CA 0.530 56.768 56.287 -0.082 0.000 0.969 463 K CB 0.364 32.787 32.500 -0.128 0.000 0.761 463 K HN 0.058 nan 8.250 nan 0.000 0.459 464 I N -0.273 120.207 120.570 -0.151 0.000 2.534 464 I HA 0.204 4.374 4.170 -0.000 0.000 0.286 464 I C -1.006 175.081 176.117 -0.050 0.000 1.094 464 I CA -0.900 60.317 61.300 -0.137 0.000 1.055 464 I CB 1.752 39.599 38.000 -0.254 0.000 1.225 464 I HN -0.188 nan 8.210 nan 0.000 0.435 465 K N 5.756 126.138 120.400 -0.029 0.000 2.451 465 K HA 0.493 4.813 4.320 -0.000 0.000 0.280 465 K C 1.090 177.691 176.600 0.001 0.000 1.020 465 K CA 1.216 57.503 56.287 -0.000 0.000 1.008 465 K CB 0.248 32.747 32.500 -0.001 0.000 0.917 465 K HN 1.220 nan 8.250 nan 0.000 0.478 466 G N 3.763 112.579 108.800 0.027 0.000 2.194 466 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.236 466 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.236 466 G C 0.523 175.436 174.900 0.022 0.000 0.987 466 G CA 0.157 45.269 45.100 0.019 0.000 0.635 466 G HN 0.687 nan 8.290 nan 0.000 0.520 467 F N 1.812 121.679 119.950 -0.138 0.000 2.269 467 F HA 0.293 4.820 4.527 -0.000 0.000 0.301 467 F C 2.422 178.331 175.800 0.182 0.000 1.082 467 F CA 2.199 60.109 58.000 -0.151 0.000 1.360 467 F CB 0.184 39.084 39.000 -0.166 0.000 1.041 467 F HN 0.339 nan 8.300 nan 0.000 0.512 468 A N -0.418 122.534 122.820 0.220 0.000 2.507 468 A HA 0.237 4.557 4.320 -0.000 0.000 0.270 468 A C 0.735 178.371 177.584 0.088 0.000 1.318 468 A CA 0.236 52.364 52.037 0.152 0.000 0.924 468 A CB -1.108 17.967 19.000 0.125 0.000 1.061 468 A HN 0.213 nan 8.150 nan 0.000 0.516 469 S N 0.021 115.772 115.700 0.086 0.000 2.549 469 S HA 0.058 4.528 4.470 -0.000 0.000 0.286 469 S C 0.722 175.334 174.600 0.020 0.000 1.314 469 S CA -0.149 58.081 58.200 0.050 0.000 1.062 469 S CB 0.689 63.923 63.200 0.056 0.000 0.865 469 S HN 0.450 nan 8.310 nan 0.000 0.498 470 E N 2.025 122.231 120.200 0.009 0.000 2.147 470 E HA -0.201 4.149 4.350 -0.000 0.000 0.199 470 E C 0.709 177.294 176.600 -0.024 0.000 1.005 470 E CA 1.691 58.088 56.400 -0.004 0.000 0.810 470 E CB -0.200 29.497 29.700 -0.005 0.000 0.736 470 E HN 0.772 nan 8.360 nan 0.000 0.460 471 D N -0.184 120.200 120.400 -0.028 0.000 2.348 471 D HA 0.031 4.671 4.640 -0.000 0.000 0.211 471 D C 0.909 177.158 176.300 -0.085 0.000 0.998 471 D CA 0.327 54.299 54.000 -0.047 0.000 0.873 471 D CB -0.311 40.469 40.800 -0.033 0.000 0.925 471 D HN 0.048 nan 8.370 nan 0.000 0.524 472 G N 0.720 109.453 108.800 -0.111 0.000 2.559 472 G HA2 0.224 4.184 3.960 -0.000 0.000 0.235 472 G HA3 0.224 4.184 3.960 -0.000 0.000 0.235 472 G C -0.218 174.536 174.900 -0.243 0.000 1.266 472 G CA -0.282 44.671 45.100 -0.245 0.000 0.847 472 G HN 0.056 nan 8.290 nan 0.000 0.583 473 L N 1.440 122.490 121.223 -0.287 0.000 2.307 473 L HA 0.454 4.794 4.340 -0.000 0.000 0.284 473 L C -0.036 176.678 176.870 -0.259 0.000 1.023 473 L CA -0.386 54.316 54.840 -0.231 0.000 0.810 473 L CB 1.448 43.400 42.059 -0.179 0.000 1.231 473 L HN 0.364 nan 8.230 nan 0.000 0.423 474 L N 3.524 124.579 121.223 -0.280 0.000 2.287 474 L HA 0.456 4.796 4.340 -0.000 0.000 0.287 474 L C 0.026 176.678 176.870 -0.365 0.000 1.022 474 L CA -0.178 54.453 54.840 -0.348 0.000 0.814 474 L CB 1.851 43.576 42.059 -0.557 0.000 1.217 474 L HN 0.570 nan 8.230 nan 0.000 0.420 475 T N 2.049 116.447 114.554 -0.260 0.000 2.856 475 T HA 0.678 5.028 4.350 -0.000 0.000 0.283 475 T C 0.347 174.933 174.700 -0.190 0.000 1.008 475 T CA 0.258 62.205 62.100 -0.255 0.000 0.997 475 T CB 1.849 70.602 68.868 -0.192 0.000 0.992 475 T HN 0.957 nan 8.240 nan 0.000 0.454 476 G N 1.382 110.027 108.800 -0.258 0.000 2.641 476 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.254 476 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.254 476 G C -0.321 174.621 174.900 0.069 0.000 1.315 476 G CA -0.177 44.814 45.100 -0.181 0.000 0.907 476 G HN 1.694 nan 8.290 nan 0.000 0.572 477 V N -3.068 116.891 119.914 0.074 0.000 2.487 477 V HA 0.833 4.953 4.120 -0.000 0.000 0.298 477 V C -0.215 175.928 176.094 0.082 0.000 1.028 477 V CA -0.286 62.085 62.300 0.118 0.000 0.860 477 V CB 1.793 33.653 31.823 0.063 0.000 0.991 477 V HN 1.089 nan 8.190 nan 0.000 0.427 478 E N 3.462 123.704 120.200 0.071 0.000 2.089 478 E HA 0.520 4.870 4.350 -0.000 0.000 0.284 478 E C 0.867 177.490 176.600 0.038 0.000 1.023 478 E CA 0.435 56.885 56.400 0.084 0.000 0.819 478 E CB 1.403 31.171 29.700 0.113 0.000 1.076 478 E HN 1.019 nan 8.360 nan 0.000 0.396 479 T N 1.184 115.767 114.554 0.048 0.000 2.975 479 T HA 0.226 4.576 4.350 -0.000 0.000 0.261 479 T C 0.610 175.312 174.700 0.003 0.000 0.984 479 T CA -0.396 61.724 62.100 0.033 0.000 0.911 479 T CB 0.245 69.107 68.868 -0.010 0.000 1.127 479 T HN 0.314 nan 8.240 nan 0.000 0.514 480 R N 2.256 122.751 120.500 -0.010 0.000 2.868 480 R HA 0.330 4.670 4.340 -0.000 0.000 0.289 480 R C 0.963 177.269 176.300 0.011 0.000 1.443 480 R CA 0.115 56.116 56.100 -0.165 0.000 1.651 480 R CB 0.375 30.605 30.300 -0.116 0.000 1.242 480 R HN 0.454 nan 8.270 nan 0.000 0.621 481 T N -2.997 111.552 114.554 -0.008 0.000 3.031 481 T HA 0.039 4.389 4.350 -0.000 0.000 0.254 481 T C 0.960 175.734 174.700 0.123 0.000 1.060 481 T CA 0.444 62.517 62.100 -0.045 0.000 1.135 481 T CB 0.235 68.826 68.868 -0.461 0.000 0.896 481 T HN 0.308 nan 8.240 nan 0.000 0.472 482 S N -0.051 115.717 115.700 0.112 0.000 2.625 482 S HA 0.607 5.077 4.470 -0.000 0.000 0.271 482 S C -0.679 173.989 174.600 0.113 0.000 1.161 482 S CA -0.903 57.447 58.200 0.251 0.000 0.820 482 S CB 1.474 64.773 63.200 0.165 0.000 1.137 482 S HN 0.201 nan 8.310 nan 0.000 0.470 483 S N 2.140 117.971 115.700 0.219 0.000 2.549 483 S HA 0.335 4.805 4.470 -0.000 0.000 0.283 483 S C -1.570 172.947 174.600 -0.137 0.000 1.320 483 S CA -1.304 56.933 58.200 0.063 0.000 1.058 483 S CB 0.332 63.608 63.200 0.126 0.000 0.882 483 S HN 0.593 nan 8.310 nan 0.000 0.498 484 P HA 0.099 nan 4.420 nan 0.000 0.249 484 P C -0.072 177.148 177.300 -0.132 0.000 1.229 484 P CA 0.255 63.159 63.100 -0.327 0.000 0.788 484 P CB -0.228 31.149 31.700 -0.538 0.000 1.072 485 V N -2.998 116.800 119.914 -0.194 0.000 2.962 485 V HA 0.608 4.728 4.120 -0.000 0.000 0.313 485 V C -0.960 175.020 176.094 -0.190 0.000 1.099 485 V CA -1.369 60.793 62.300 -0.231 0.000 0.971 485 V CB 1.628 33.176 31.823 -0.458 0.000 1.028 485 V HN -0.038 nan 8.190 nan 0.000 0.430 486 C N 4.982 124.189 119.300 -0.155 0.000 2.293 486 C HA 0.650 5.110 4.460 -0.000 0.000 0.323 486 C C 0.268 175.221 174.990 -0.062 0.000 1.240 486 C CA -0.558 58.374 59.018 -0.144 0.000 1.497 486 C CB -1.100 26.563 27.740 -0.127 0.000 2.171 486 C HN 0.827 nan 8.230 nan 0.000 0.465 487 I N 6.075 126.639 120.570 -0.010 0.000 2.227 487 I HA 0.154 4.324 4.170 -0.000 0.000 0.297 487 I C 0.778 177.055 176.117 0.267 0.000 1.173 487 I CA 0.178 61.550 61.300 0.121 0.000 1.356 487 I CB -0.385 37.696 38.000 0.134 0.000 1.485 487 I HN 0.631 nan 8.210 nan 0.000 0.604 488 K N 5.499 126.081 120.400 0.304 0.000 2.436 488 K HA 0.075 4.395 4.320 -0.000 0.000 0.275 488 K C 1.172 177.916 176.600 0.240 0.000 0.999 488 K CA 0.219 56.709 56.287 0.338 0.000 0.980 488 K CB 0.750 33.431 32.500 0.302 0.000 0.919 488 K HN 0.665 nan 8.250 nan 0.000 0.484 489 R N 2.406 123.000 120.500 0.156 0.000 2.562 489 R HA 0.211 4.551 4.340 -0.000 0.000 0.191 489 R C 0.436 176.653 176.300 -0.139 0.000 0.835 489 R CA 0.238 56.310 56.100 -0.045 0.000 1.036 489 R CB -0.124 30.063 30.300 -0.187 0.000 1.437 489 R HN 0.783 nan 8.270 nan 0.000 0.654 490 G N 2.017 110.715 108.800 -0.169 0.000 2.829 490 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.628 490 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.628 490 G C -0.040 174.656 174.900 -0.340 0.000 1.412 490 G CA -0.019 44.961 45.100 -0.200 0.000 0.864 490 G HN 0.194 nan 8.290 nan 0.000 0.544 491 K N -0.325 119.911 120.400 -0.273 0.000 2.366 491 K HA -0.162 4.158 4.320 -0.000 0.000 0.202 491 K C 1.637 178.070 176.600 -0.278 0.000 1.045 491 K CA 1.497 57.602 56.287 -0.303 0.000 0.934 491 K CB -0.034 32.380 32.500 -0.142 0.000 0.746 491 K HN 0.526 nan 8.250 nan 0.000 0.470 492 D N -0.260 120.026 120.400 -0.190 0.000 2.277 492 D HA -0.086 4.554 4.640 -0.000 0.000 0.208 492 D C 0.154 176.513 176.300 0.098 0.000 0.962 492 D CA 0.173 54.155 54.000 -0.031 0.000 0.865 492 D CB 0.150 40.914 40.800 -0.060 0.000 0.939 492 D HN 0.135 nan 8.370 nan 0.000 0.510 493 F N -0.580 119.306 119.950 -0.108 0.000 2.914 493 F HA -0.273 4.254 4.527 -0.000 0.000 0.304 493 F C 0.318 175.949 175.800 -0.283 0.000 0.712 493 F CA 0.531 58.459 58.000 -0.120 0.000 1.211 493 F CB -1.698 37.346 39.000 0.075 0.000 1.515 493 F HN 0.050 nan 8.300 nan 0.000 0.350 494 Q N -0.093 119.555 119.800 -0.253 0.000 2.274 494 Q HA 0.508 4.848 4.340 -0.000 0.000 0.260 494 Q C 0.425 176.319 176.000 -0.177 0.000 0.974 494 Q CA -0.523 55.033 55.803 -0.411 0.000 0.876 494 Q CB 1.866 30.365 28.738 -0.398 0.000 1.297 494 Q HN 0.160 nan 8.270 nan 0.000 0.446 495 S N 0.790 116.439 115.700 -0.084 0.000 2.642 495 S HA -0.071 4.399 4.470 -0.000 0.000 0.308 495 S C 1.343 175.964 174.600 0.035 0.000 1.255 495 S CA -0.095 58.150 58.200 0.075 0.000 1.057 495 S CB 0.355 63.734 63.200 0.299 0.000 0.785 495 S HN 0.568 nan 8.310 nan 0.000 0.500 496 V N 2.725 122.654 119.914 0.026 0.000 2.568 496 V HA -0.129 3.991 4.120 -0.000 0.000 0.253 496 V C 1.223 177.297 176.094 -0.033 0.000 1.072 496 V CA 2.079 64.350 62.300 -0.049 0.000 1.084 496 V CB -1.415 30.318 31.823 -0.151 0.000 0.676 496 V HN 1.019 nan 8.190 nan 0.000 0.469 497 N N -0.531 118.190 118.700 0.035 0.000 2.338 497 N HA 0.441 5.181 4.740 -0.000 0.000 0.251 497 N C -0.493 175.048 175.510 0.052 0.000 1.199 497 N CA -0.558 52.515 53.050 0.039 0.000 0.879 497 N CB 0.986 39.511 38.487 0.062 0.000 1.159 497 N HN 0.452 nan 8.380 nan 0.000 0.514 498 L N 0.648 121.909 121.223 0.062 0.000 2.661 498 L HA 0.383 4.723 4.340 -0.000 0.000 0.263 498 L C -1.409 175.493 176.870 0.052 0.000 0.956 498 L CA -0.452 54.424 54.840 0.059 0.000 0.918 498 L CB 1.570 43.672 42.059 0.073 0.000 1.280 498 L HN -0.008 nan 8.230 nan 0.000 0.416 499 K N 3.128 123.534 120.400 0.010 0.000 2.237 499 K HA 0.632 4.952 4.320 -0.000 0.000 0.270 499 K C 0.959 177.552 176.600 -0.011 0.000 1.015 499 K CA 0.344 56.617 56.287 -0.024 0.000 0.949 499 K CB 0.904 33.391 32.500 -0.021 0.000 0.976 499 K HN 0.904 nan 8.250 nan 0.000 0.472 500 G N 1.766 110.533 108.800 -0.055 0.000 2.225 500 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.254 500 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.254 500 G C -0.377 174.663 174.900 0.234 0.000 0.988 500 G CA -0.154 44.953 45.100 0.012 0.000 0.625 500 G HN 0.509 nan 8.290 nan 0.000 0.527 501 F N 1.647 121.550 119.950 -0.078 0.000 2.411 501 F HA 0.738 5.265 4.527 -0.000 0.000 0.352 501 F C -0.802 174.970 175.800 -0.047 0.000 1.123 501 F CA -2.389 55.633 58.000 0.037 0.000 1.044 501 F CB 0.921 39.934 39.000 0.021 0.000 1.135 501 F HN 0.041 nan 8.300 nan 0.000 0.461 502 Y N 6.679 126.747 120.300 -0.388 0.000 2.712 502 Y HA 0.392 4.942 4.550 -0.000 0.000 0.328 502 Y C -2.388 173.287 175.900 -0.376 0.000 0.995 502 Y CA -3.110 54.832 58.100 -0.264 0.000 1.283 502 Y CB 0.641 39.045 38.460 -0.094 0.000 1.092 502 Y HN 0.438 nan 8.280 nan 0.000 0.519 503 P HA 0.280 nan 4.420 nan 0.000 0.271 503 P C -0.538 176.805 177.300 0.072 0.000 1.233 503 P CA 0.321 63.363 63.100 -0.096 0.000 0.764 503 P CB 0.929 32.650 31.700 0.035 0.000 0.825 504 A N 3.162 126.047 122.820 0.109 0.000 2.594 504 A HA 0.869 5.189 4.320 -0.000 0.000 0.291 504 A C 0.152 177.836 177.584 0.167 0.000 1.105 504 A CA -0.151 51.970 52.037 0.140 0.000 0.694 504 A CB 1.108 20.150 19.000 0.070 0.000 1.291 504 A HN 0.777 nan 8.150 nan 0.000 0.410 505 G N -0.004 108.895 108.800 0.164 0.000 2.698 505 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.233 505 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.233 505 G C 0.685 175.682 174.900 0.162 0.000 1.352 505 G CA 0.826 46.013 45.100 0.144 0.000 0.879 505 G HN 1.303 nan 8.290 nan 0.000 0.567 506 E N -0.133 120.136 120.200 0.115 0.000 2.110 506 E HA -0.068 4.282 4.350 -0.000 0.000 0.193 506 E C 2.688 179.374 176.600 0.144 0.000 0.988 506 E CA 1.824 58.281 56.400 0.096 0.000 0.804 506 E CB -0.839 28.856 29.700 -0.008 0.000 0.745 506 E HN 0.892 nan 8.360 nan 0.000 0.458 507 G N 0.423 109.334 108.800 0.184 0.000 2.450 507 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.220 507 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.220 507 G C 1.509 176.569 174.900 0.267 0.000 1.130 507 G CA 0.856 46.160 45.100 0.341 0.000 0.760 507 G HN 0.398 nan 8.290 nan 0.000 0.557 508 A N -0.800 122.140 122.820 0.200 0.000 2.132 508 A HA 0.480 4.800 4.320 -0.000 0.000 0.213 508 A C 1.979 179.532 177.584 -0.051 0.000 1.154 508 A CA 1.329 53.464 52.037 0.163 0.000 0.753 508 A CB -0.193 19.020 19.000 0.356 0.000 0.826 508 A HN 1.618 nan 8.150 nan 0.000 0.469 509 G N -2.681 106.075 108.800 -0.074 0.000 2.144 509 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.218 509 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.218 509 G C 0.193 174.867 174.900 -0.376 0.000 0.988 509 G CA 0.412 45.367 45.100 -0.243 0.000 0.659 509 G HN 0.463 nan 8.290 nan 0.000 0.522 510 Y N 0.412 120.756 120.300 0.073 0.000 2.531 510 Y HA 0.679 5.229 4.550 -0.000 0.000 0.249 510 Y C 1.180 177.121 175.900 0.068 0.000 1.168 510 Y CA 0.280 58.420 58.100 0.067 0.000 1.226 510 Y CB 0.791 39.296 38.460 0.075 0.000 1.177 510 Y HN 0.798 nan 8.280 nan 0.000 0.527 511 A N -1.050 121.869 122.820 0.165 0.000 2.610 511 A HA 0.753 5.073 4.320 -0.000 0.000 0.291 511 A C 0.373 178.034 177.584 0.129 0.000 1.086 511 A CA -0.138 51.981 52.037 0.137 0.000 0.677 511 A CB 0.629 19.705 19.000 0.127 0.000 1.278 511 A HN 0.150 nan 8.150 nan 0.000 0.414 512 G N -0.853 108.032 108.800 0.143 0.000 4.530 512 G HA2 0.618 4.578 3.960 -0.000 0.000 0.284 512 G HA3 0.618 4.578 3.960 -0.000 0.000 0.284 512 G C 0.273 175.319 174.900 0.245 0.000 1.008 512 G CA 0.838 46.043 45.100 0.175 0.000 0.770 512 G HN 1.966 nan 8.290 nan 0.000 0.424 513 G N -0.595 108.349 108.800 0.240 0.000 2.320 513 G HA2 0.304 4.264 3.960 -0.000 0.000 0.296 513 G HA3 0.304 4.264 3.960 -0.000 0.000 0.296 513 G C 0.464 175.482 174.900 0.198 0.000 1.306 513 G CA -0.570 44.718 45.100 0.313 0.000 0.836 513 G HN 0.007 nan 8.290 nan 0.000 0.517 514 I N -0.216 120.451 120.570 0.162 0.000 2.142 514 I HA -0.078 4.092 4.170 -0.000 0.000 0.240 514 I C 2.718 178.906 176.117 0.119 0.000 1.078 514 I CA 1.111 62.490 61.300 0.133 0.000 1.343 514 I CB -0.178 37.892 38.000 0.115 0.000 1.046 514 I HN 0.359 nan 8.210 nan 0.000 0.405 515 L N 0.954 122.233 121.223 0.093 0.000 1.994 515 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 515 L C 2.820 179.675 176.870 -0.024 0.000 1.071 515 L CA 2.363 57.209 54.840 0.010 0.000 0.745 515 L CB -0.824 41.246 42.059 0.019 0.000 0.892 515 L HN 0.385 nan 8.230 nan 0.000 0.431 516 S N -0.447 115.283 115.700 0.050 0.000 2.382 516 S HA -0.158 4.312 4.470 -0.000 0.000 0.228 516 S C 2.120 176.732 174.600 0.019 0.000 1.027 516 S CA 0.986 59.209 58.200 0.040 0.000 0.991 516 S CB -1.106 62.149 63.200 0.092 0.000 0.823 516 S HN 0.522 nan 8.310 nan 0.000 0.469 517 A N 2.067 124.917 122.820 0.051 0.000 1.902 517 A HA 0.229 4.549 4.320 -0.000 0.000 0.217 517 A C 2.441 180.029 177.584 0.008 0.000 1.181 517 A CA 1.574 53.643 52.037 0.053 0.000 0.623 517 A CB -1.816 17.234 19.000 0.084 0.000 0.818 517 A HN 0.659 nan 8.150 nan 0.000 0.443 518 G N 0.116 108.896 108.800 -0.034 0.000 2.446 518 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.217 518 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.217 518 G C 1.536 176.238 174.900 -0.330 0.000 1.168 518 G CA 1.173 46.163 45.100 -0.184 0.000 0.771 518 G HN 0.470 nan 8.290 nan 0.000 0.551 519 I N 0.748 121.145 120.570 -0.289 0.000 2.208 519 I HA -0.191 3.979 4.170 -0.000 0.000 0.245 519 I C 2.444 178.375 176.117 -0.309 0.000 1.097 519 I CA 1.643 62.768 61.300 -0.292 0.000 1.363 519 I CB -0.226 37.671 38.000 -0.172 0.000 1.051 519 I HN 0.148 nan 8.210 nan 0.000 0.413 520 D N 0.702 121.002 120.400 -0.167 0.000 2.144 520 D HA -0.143 4.497 4.640 -0.000 0.000 0.199 520 D C 2.212 178.419 176.300 -0.155 0.000 0.984 520 D CA 1.496 55.423 54.000 -0.122 0.000 0.834 520 D CB -0.228 40.581 40.800 0.015 0.000 0.955 520 D HN 0.290 nan 8.370 nan 0.000 0.465 521 G N 0.482 109.225 108.800 -0.095 0.000 2.469 521 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.219 521 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.219 521 G C 1.757 176.591 174.900 -0.110 0.000 1.150 521 G CA 0.933 46.004 45.100 -0.050 0.000 0.763 521 G HN 0.362 nan 8.290 nan 0.000 0.561 522 I N 0.444 120.922 120.570 -0.155 0.000 2.142 522 I HA -0.185 3.985 4.170 -0.000 0.000 0.240 522 I C 2.839 178.808 176.117 -0.247 0.000 1.078 522 I CA 1.507 62.714 61.300 -0.155 0.000 1.343 522 I CB -0.265 37.629 38.000 -0.176 0.000 1.046 522 I HN 0.128 nan 8.210 nan 0.000 0.405 523 K N 0.417 120.533 120.400 -0.474 0.000 2.063 523 K HA -0.160 4.160 4.320 -0.000 0.000 0.208 523 K C 2.053 178.195 176.600 -0.764 0.000 1.048 523 K CA 1.364 57.295 56.287 -0.593 0.000 0.928 523 K CB -0.327 31.796 32.500 -0.629 0.000 0.713 523 K HN 0.172 nan 8.250 nan 0.000 0.442 524 V N 1.290 120.817 119.914 -0.645 0.000 2.358 524 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 524 V C 2.365 178.199 176.094 -0.434 0.000 1.047 524 V CA 1.965 63.919 62.300 -0.578 0.000 1.035 524 V CB -0.629 31.024 31.823 -0.284 0.000 0.658 524 V HN 0.370 nan 8.190 nan 0.000 0.452 525 A N -0.378 122.257 122.820 -0.308 0.000 1.902 525 A HA -0.269 4.051 4.320 -0.000 0.000 0.217 525 A C 2.155 179.581 177.584 -0.263 0.000 1.181 525 A CA 1.975 53.855 52.037 -0.263 0.000 0.623 525 A CB -0.522 18.400 19.000 -0.131 0.000 0.818 525 A HN 0.614 nan 8.150 nan 0.000 0.443 526 E N -0.567 119.523 120.200 -0.183 0.000 2.160 526 E HA -0.126 4.224 4.350 -0.000 0.000 0.195 526 E C 2.140 178.654 176.600 -0.143 0.000 0.991 526 E CA 1.009 57.349 56.400 -0.100 0.000 0.810 526 E CB -0.205 29.490 29.700 -0.008 0.000 0.742 526 E HN 0.653 nan 8.360 nan 0.000 0.466 527 A N 0.312 122.995 122.820 -0.228 0.000 1.984 527 A HA -0.004 4.316 4.320 -0.000 0.000 0.214 527 A C 2.348 179.891 177.584 -0.069 0.000 1.173 527 A CA 0.258 52.245 52.037 -0.082 0.000 0.673 527 A CB -0.113 18.870 19.000 -0.027 0.000 0.830 527 A HN 0.086 nan 8.150 nan 0.000 0.453 528 V N 0.167 119.879 119.914 -0.336 0.000 2.343 528 V HA -0.258 3.862 4.120 -0.000 0.000 0.247 528 V C 3.033 178.848 176.094 -0.464 0.000 1.051 528 V CA 1.936 63.940 62.300 -0.494 0.000 1.036 528 V CB -1.061 30.326 31.823 -0.727 0.000 0.654 528 V HN 0.599 nan 8.190 nan 0.000 0.451 529 A N -0.081 122.437 122.820 -0.503 0.000 1.835 529 A HA -0.258 4.062 4.320 -0.000 0.000 0.215 529 A C 2.326 179.830 177.584 -0.133 0.000 1.199 529 A CA 2.080 53.795 52.037 -0.537 0.000 0.615 529 A CB -0.631 18.128 19.000 -0.402 0.000 0.838 529 A HN 0.467 nan 8.150 nan 0.000 0.444 530 R N -0.655 119.815 120.500 -0.049 0.000 2.113 530 R HA -0.230 4.110 4.340 -0.000 0.000 0.244 530 R C 2.058 178.392 176.300 0.057 0.000 1.142 530 R CA 2.022 58.144 56.100 0.036 0.000 0.953 530 R CB -0.527 29.805 30.300 0.054 0.000 0.860 530 R HN 0.744 nan 8.270 nan 0.000 0.438 531 D N 0.024 120.459 120.400 0.058 0.000 2.097 531 D HA -0.128 4.512 4.640 -0.000 0.000 0.195 531 D C 1.754 178.112 176.300 0.097 0.000 0.989 531 D CA 1.215 55.293 54.000 0.130 0.000 0.827 531 D CB 0.053 41.017 40.800 0.274 0.000 0.966 531 D HN 0.153 nan 8.370 nan 0.000 0.456 532 I N -0.217 120.326 120.570 -0.045 0.000 2.179 532 I HA -0.248 3.922 4.170 -0.000 0.000 0.242 532 I C 2.368 178.546 176.117 0.101 0.000 1.088 532 I CA 0.567 61.853 61.300 -0.023 0.000 1.357 532 I CB -0.307 37.644 38.000 -0.081 0.000 1.051 532 I HN 0.030 nan 8.210 nan 0.000 0.409 533 V N 1.280 121.273 119.914 0.131 0.000 2.282 533 V HA -0.358 3.762 4.120 -0.000 0.000 0.249 533 V C 2.736 178.882 176.094 0.086 0.000 1.057 533 V CA 2.223 64.594 62.300 0.118 0.000 1.032 533 V CB -1.043 30.858 31.823 0.129 0.000 0.645 533 V HN 0.538 nan 8.190 nan 0.000 0.447 534 A N -0.425 122.447 122.820 0.086 0.000 1.972 534 A HA 0.144 4.464 4.320 -0.000 0.000 0.219 534 A C 1.607 179.240 177.584 0.081 0.000 1.169 534 A CA 1.317 53.401 52.037 0.078 0.000 0.635 534 A CB -0.522 18.528 19.000 0.083 0.000 0.810 534 A HN 0.628 nan 8.150 nan 0.000 0.446 538 N N 0.000 118.717 118.700 0.029 0.000 1.763 538 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 538 N CA 0.000 53.064 53.050 0.023 0.000 0.885 538 N CB 0.000 38.501 38.487 0.024 0.000 1.341 538 N HN 0.000 nan 8.380 nan 0.000 0.667