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 1kb3_1_A DATA FIRST_RESID 2 DATA SEQUENCE YSPNTQQGRT SIVHLFEWRW VDIALEcERY LAPKGFGGVQ VSPPNENVAI DATA SEQUENCE YNPFRPWWER YQPVSYKLcT RSGNEDEFRN MVTRcNNVGV RIYVDAVINH DATA SEQUENCE MCGNAVSAGT SSTcGSYFNP GSRDFPAVPY SGWDFNDGKc KTGSGDIENY DATA SEQUENCE NDATQVRDcR LTGLLDLALE KDYVRSKIAE YMNHLIDIGV AGFALDASKH DATA SEQUENCE MWPGDIKAIL DKLHNLNSNW FPAGSKPFIY QEVIDLGGEP IKSSDYFGNG DATA SEQUENCE RVTEFKYGAK LGTVIRKWNG EKMSYLKNWG EGWGFVPSDR ALVFVDNHDN DATA SEQUENCE QRGHGAGGAS ILTFWDARLY KMAVGFMLAH PYGFTRVMSS YRWPRQFQNG DATA SEQUENCE NDVNDWVGPP NNNGVIKEVT INPDTTcGND WVcEHRWRQI RNMVIFRNVV DATA SEQUENCE DGQPFTNWYD NGSNQVAFGR GNRGFIVFNN DDWSFSLTLQ TGLPAGTYcD DATA SEQUENCE VISGDKINGN cTGIKIYVSD DGKAHFSISN SAEDPFIAIH AESKL 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 2 Y C 0.000 175.913 175.900 0.022 0.000 1.272 2 Y CA 0.000 58.176 58.100 0.127 0.000 1.940 2 Y CB 0.000 38.478 38.460 0.030 0.000 1.050 3 S N 3.937 119.675 115.700 0.062 0.000 2.499 3 S HA 0.253 4.723 4.470 -0.000 0.000 0.279 3 S C -1.897 172.381 174.600 -0.535 0.000 1.219 3 S CA -0.922 57.159 58.200 -0.199 0.000 1.062 3 S CB 1.414 64.567 63.200 -0.079 0.000 0.978 3 S HN -0.027 nan 8.310 nan 0.000 0.489 4 P HA -0.023 nan 4.420 nan 0.000 0.222 4 P C 0.003 177.087 177.300 -0.361 0.000 1.147 4 P CA 0.597 62.819 63.100 -1.464 0.000 0.790 4 P CB -0.041 30.690 31.700 -1.616 0.000 0.780 5 N N -2.513 116.080 118.700 -0.180 0.000 2.829 5 N HA -0.102 4.638 4.740 -0.000 0.000 0.250 5 N C -0.106 175.486 175.510 0.136 0.000 1.090 5 N CA 1.451 54.529 53.050 0.047 0.000 0.781 5 N CB -2.436 36.097 38.487 0.078 0.000 1.124 5 N HN 0.337 nan 8.380 nan 0.000 0.559 6 T N -2.591 112.003 114.554 0.067 0.000 2.849 6 T HA 0.304 4.654 4.350 -0.000 0.000 0.284 6 T C 0.529 175.274 174.700 0.074 0.000 1.004 6 T CA -0.491 61.677 62.100 0.114 0.000 1.021 6 T CB 1.790 70.748 68.868 0.151 0.000 1.013 6 T HN 0.153 nan 8.240 nan 0.000 0.527 7 Q N 1.210 121.042 119.800 0.054 0.000 2.364 7 Q HA 0.058 4.398 4.340 -0.000 0.000 0.267 7 Q C 0.185 176.200 176.000 0.025 0.000 0.999 7 Q CA -0.407 55.412 55.803 0.026 0.000 0.886 7 Q CB 0.478 29.220 28.738 0.006 0.000 1.243 7 Q HN 0.526 nan 8.270 nan 0.000 0.415 8 Q N 1.633 121.443 119.800 0.016 0.000 2.262 8 Q HA 0.004 4.344 4.340 -0.000 0.000 0.298 8 Q C 0.646 176.646 176.000 -0.000 0.000 1.083 8 Q CA 1.154 56.962 55.803 0.009 0.000 0.962 8 Q CB 0.476 29.217 28.738 0.005 0.000 1.104 8 Q HN 1.063 nan 8.270 nan 0.000 0.376 9 G N 2.764 111.561 108.800 -0.006 0.000 2.316 9 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.203 9 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.203 9 G C -0.088 174.791 174.900 -0.035 0.000 0.999 9 G CA -0.590 44.494 45.100 -0.025 0.000 0.649 9 G HN 0.437 nan 8.290 nan 0.000 0.489 10 R N 1.456 121.951 120.500 -0.008 0.000 2.265 10 R HA 0.615 4.954 4.340 -0.000 0.000 0.319 10 R C 0.754 177.056 176.300 0.004 0.000 1.006 10 R CA 0.375 56.470 56.100 -0.009 0.000 0.880 10 R CB 0.932 31.257 30.300 0.042 0.000 1.077 10 R HN 0.524 nan 8.270 nan 0.000 0.454 11 T N -2.806 111.686 114.554 -0.102 0.000 3.145 11 T HA 0.291 4.641 4.350 -0.000 0.000 0.281 11 T C 0.217 174.536 174.700 -0.636 0.000 1.003 11 T CA -0.316 61.640 62.100 -0.239 0.000 0.901 11 T CB 0.381 69.110 68.868 -0.231 0.000 1.112 11 T HN 0.273 nan 8.240 nan 0.000 0.535 12 S N 1.400 116.881 115.700 -0.365 0.000 2.556 12 S HA 0.761 5.231 4.470 -0.000 0.000 0.271 12 S C -0.967 173.645 174.600 0.020 0.000 1.135 12 S CA -1.061 56.915 58.200 -0.373 0.000 0.858 12 S CB 1.795 64.836 63.200 -0.266 0.000 1.114 12 S HN 0.591 nan 8.310 nan 0.000 0.468 13 I N -0.561 120.072 120.570 0.106 0.000 2.646 13 I HA 0.894 5.064 4.170 -0.000 0.000 0.299 13 I C -0.995 175.223 176.117 0.169 0.000 1.036 13 I CA -0.997 60.432 61.300 0.216 0.000 1.074 13 I CB 1.769 39.899 38.000 0.215 0.000 1.258 13 I HN 0.442 nan 8.210 nan 0.000 0.430 14 V N 4.517 124.519 119.914 0.147 0.000 2.495 14 V HA 0.389 4.509 4.120 -0.000 0.000 0.298 14 V C -0.882 175.223 176.094 0.017 0.000 1.031 14 V CA -0.337 61.986 62.300 0.037 0.000 0.871 14 V CB 1.428 33.152 31.823 -0.166 0.000 0.988 14 V HN 0.867 nan 8.190 nan 0.000 0.432 15 H N 6.993 126.016 119.070 -0.079 0.000 2.911 15 H HA 0.373 4.929 4.556 -0.001 0.000 0.273 15 H C -0.288 174.960 175.328 -0.134 0.000 1.157 15 H CA -0.508 55.511 56.048 -0.049 0.000 1.402 15 H CB 0.329 30.091 29.762 0.000 0.000 1.463 15 H HN 0.627 nan 8.280 nan 0.000 0.475 16 L N 6.978 128.093 121.223 -0.180 0.000 2.423 16 L HA 0.076 4.416 4.340 -0.000 0.000 0.249 16 L C 0.150 176.901 176.870 -0.198 0.000 1.276 16 L CA -0.597 53.859 54.840 -0.640 0.000 1.199 16 L CB -0.748 40.637 42.059 -1.123 0.000 1.407 16 L HN 0.449 nan 8.230 nan 0.000 0.410 17 F N 4.482 124.182 119.950 -0.417 0.000 2.539 17 F HA -0.055 4.472 4.527 -0.001 0.000 0.393 17 F C 1.360 177.380 175.800 0.367 0.000 1.032 17 F CA 0.239 58.100 58.000 -0.231 0.000 1.120 17 F CB -0.274 38.521 39.000 -0.342 0.000 1.014 17 F HN 0.527 nan 8.300 nan 0.000 0.546 18 E N 2.429 122.689 120.200 0.101 0.000 3.286 18 E HA -0.302 4.048 4.350 -0.000 0.000 0.292 18 E C -0.536 176.196 176.600 0.220 0.000 0.928 18 E CA 0.809 57.228 56.400 0.031 0.000 0.982 18 E CB -1.678 27.889 29.700 -0.222 0.000 1.500 18 E HN 0.610 nan 8.360 nan 0.000 0.441 19 W N 1.492 122.745 121.300 -0.079 0.000 2.150 19 W HA 0.215 4.875 4.660 -0.001 0.000 0.341 19 W C 1.530 177.890 176.519 -0.266 0.000 1.276 19 W CA 0.000 57.186 57.345 -0.265 0.000 1.238 19 W CB 0.286 29.596 29.460 -0.250 0.000 1.128 19 W HN -0.083 nan 8.180 nan 0.000 0.581 20 R N 1.403 121.820 120.500 -0.139 0.000 2.615 20 R HA 0.092 4.432 4.340 -0.000 0.000 0.270 20 R C 1.092 177.411 176.300 0.031 0.000 1.081 20 R CA -0.254 55.699 56.100 -0.245 0.000 1.154 20 R CB 0.500 30.677 30.300 -0.206 0.000 1.063 20 R HN 0.689 nan 8.270 nan 0.000 0.519 21 W N 0.251 121.596 121.300 0.075 0.000 2.355 21 W HA -0.194 4.466 4.660 -0.000 0.000 0.309 21 W C 1.972 178.503 176.519 0.019 0.000 1.206 21 W CA 0.160 57.540 57.345 0.058 0.000 1.284 21 W CB -0.309 29.200 29.460 0.082 0.000 1.145 21 W HN 0.411 nan 8.180 nan 0.000 0.502 22 V N 1.088 121.138 119.914 0.228 0.000 2.392 22 V HA -0.276 3.843 4.120 -0.000 0.000 0.249 22 V C 1.694 177.835 176.094 0.079 0.000 1.059 22 V CA 2.384 64.754 62.300 0.117 0.000 1.051 22 V CB -0.528 31.332 31.823 0.061 0.000 0.658 22 V HN 0.060 nan 8.190 nan 0.000 0.455 23 D N -0.197 120.237 120.400 0.056 0.000 2.149 23 D HA -0.049 4.590 4.640 -0.000 0.000 0.201 23 D C 2.046 178.480 176.300 0.222 0.000 0.972 23 D CA 1.593 55.609 54.000 0.026 0.000 0.835 23 D CB -0.066 40.604 40.800 -0.217 0.000 0.966 23 D HN 0.512 nan 8.370 nan 0.000 0.476 24 I N 1.045 121.786 120.570 0.285 0.000 2.286 24 I HA -0.191 3.979 4.170 -0.000 0.000 0.245 24 I C 2.491 178.662 176.117 0.090 0.000 1.104 24 I CA 0.700 62.131 61.300 0.218 0.000 1.397 24 I CB -0.198 37.922 38.000 0.200 0.000 1.072 24 I HN -0.099 nan 8.210 nan 0.000 0.417 25 A N 1.183 124.047 122.820 0.073 0.000 1.908 25 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 25 A C 2.314 179.916 177.584 0.030 0.000 1.181 25 A CA 1.464 53.510 52.037 0.014 0.000 0.627 25 A CB -0.830 18.177 19.000 0.012 0.000 0.818 25 A HN 0.363 nan 8.150 nan 0.000 0.445 26 L N -1.142 120.114 121.223 0.056 0.000 2.056 26 L HA -0.184 4.155 4.340 -0.000 0.000 0.207 26 L C 2.670 179.588 176.870 0.080 0.000 1.078 26 L CA 1.744 56.617 54.840 0.056 0.000 0.749 26 L CB -0.417 41.670 42.059 0.046 0.000 0.901 26 L HN 0.458 nan 8.230 nan 0.000 0.433 27 E N -0.445 119.826 120.200 0.118 0.000 2.153 27 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 27 E C 2.237 178.892 176.600 0.090 0.000 0.988 27 E CA 1.376 57.860 56.400 0.140 0.000 0.811 27 E CB -0.249 29.560 29.700 0.183 0.000 0.746 27 E HN 0.422 nan 8.360 nan 0.000 0.466 28 c N 0.387 119.009 118.600 0.036 0.000 2.429 28 c HA -0.092 4.478 4.570 -0.000 0.000 0.277 28 c C 2.368 176.477 174.090 0.031 0.000 1.262 28 c CA 1.199 57.532 56.329 0.007 0.000 1.733 28 c CB -0.808 41.679 42.510 -0.039 0.000 2.010 28 c HN 0.539 nan 8.230 nan 0.000 0.483 29 E N 0.205 120.427 120.200 0.035 0.000 2.051 29 E HA -0.139 4.211 4.350 -0.000 0.000 0.189 29 E C 2.378 179.014 176.600 0.061 0.000 0.979 29 E CA 0.793 57.215 56.400 0.036 0.000 0.803 29 E CB -0.214 29.503 29.700 0.028 0.000 0.761 29 E HN 0.665 nan 8.360 nan 0.000 0.451 30 R N -0.825 119.729 120.500 0.091 0.000 2.240 30 R HA -0.034 4.306 4.340 -0.000 0.000 0.203 30 R C 1.159 177.576 176.300 0.195 0.000 1.011 30 R CA 1.068 57.240 56.100 0.120 0.000 1.007 30 R CB 0.119 30.490 30.300 0.118 0.000 0.911 30 R HN 0.276 nan 8.270 nan 0.000 0.468 31 Y N -0.270 120.057 120.300 0.044 0.000 3.006 31 Y HA 0.248 4.798 4.550 -0.000 0.000 0.236 31 Y C 1.685 177.629 175.900 0.074 0.000 1.088 31 Y CA -0.285 57.850 58.100 0.059 0.000 1.307 31 Y CB 0.222 38.713 38.460 0.051 0.000 1.445 31 Y HN -0.149 nan 8.280 nan 0.000 0.433 32 L N 0.611 121.957 121.223 0.206 0.000 2.012 32 L HA -0.185 4.154 4.340 -0.000 0.000 0.210 32 L C 2.642 179.615 176.870 0.171 0.000 1.073 32 L CA 1.586 56.505 54.840 0.131 0.000 0.748 32 L CB -0.903 41.159 42.059 0.005 0.000 0.891 32 L HN 0.399 nan 8.230 nan 0.000 0.431 33 A N 0.612 123.484 122.820 0.086 0.000 1.845 33 A HA -0.112 4.208 4.320 -0.000 0.000 0.215 33 A C 0.088 177.694 177.584 0.037 0.000 1.195 33 A CA 1.662 53.733 52.037 0.057 0.000 0.616 33 A CB -1.907 17.109 19.000 0.026 0.000 0.832 33 A HN 0.301 nan 8.150 nan 0.000 0.443 34 P HA -0.084 nan 4.420 nan 0.000 0.218 34 P C 0.789 178.057 177.300 -0.053 0.000 1.149 34 P CA 1.243 64.327 63.100 -0.027 0.000 0.817 34 P CB 0.007 31.683 31.700 -0.039 0.000 0.785 35 K N -1.266 119.091 120.400 -0.072 0.000 2.458 35 K HA 0.319 4.639 4.320 -0.000 0.000 0.194 35 K C 1.094 177.687 176.600 -0.011 0.000 1.024 35 K CA 0.515 56.763 56.287 -0.065 0.000 1.108 35 K CB -0.892 31.507 32.500 -0.169 0.000 0.846 35 K HN 0.125 nan 8.250 nan 0.000 0.518 36 G N 0.571 109.386 108.800 0.024 0.000 2.160 36 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.244 36 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.244 36 G C -0.296 174.560 174.900 -0.073 0.000 1.022 36 G CA -0.373 44.704 45.100 -0.038 0.000 0.741 36 G HN 0.194 nan 8.290 nan 0.000 0.508 37 F N 0.487 120.435 119.950 -0.003 0.000 2.427 37 F HA 0.509 5.036 4.527 -0.000 0.000 0.352 37 F C 1.794 177.613 175.800 0.031 0.000 1.100 37 F CA 0.777 58.791 58.000 0.022 0.000 1.191 37 F CB 1.460 40.489 39.000 0.049 0.000 1.128 37 F HN 0.008 nan 8.300 nan 0.000 0.533 38 G N 1.742 110.657 108.800 0.191 0.000 2.430 38 G HA2 0.374 4.334 3.960 -0.000 0.000 0.216 38 G HA3 0.374 4.334 3.960 -0.000 0.000 0.216 38 G C 0.506 175.551 174.900 0.242 0.000 1.146 38 G CA 0.699 45.913 45.100 0.190 0.000 0.793 38 G HN 0.997 nan 8.290 nan 0.000 0.537 39 G N -2.133 106.846 108.800 0.297 0.000 2.495 39 G HA2 0.463 4.423 3.960 -0.000 0.000 0.294 39 G HA3 0.463 4.423 3.960 -0.000 0.000 0.294 39 G C -2.196 172.858 174.900 0.257 0.000 1.397 39 G CA -0.322 44.966 45.100 0.312 0.000 0.790 39 G HN 0.436 nan 8.290 nan 0.000 0.486 40 V N 0.370 120.410 119.914 0.210 0.000 2.588 40 V HA 0.552 4.672 4.120 -0.000 0.000 0.304 40 V C -0.171 176.059 176.094 0.228 0.000 1.042 40 V CA -0.660 61.711 62.300 0.118 0.000 0.877 40 V CB 1.660 33.459 31.823 -0.040 0.000 0.996 40 V HN 0.847 nan 8.190 nan 0.000 0.425 41 Q N 3.485 123.421 119.800 0.226 0.000 2.296 41 Q HA 0.621 4.961 4.340 -0.000 0.000 0.257 41 Q C -0.646 175.516 176.000 0.270 0.000 0.942 41 Q CA -0.450 55.496 55.803 0.237 0.000 0.939 41 Q CB 1.768 30.572 28.738 0.109 0.000 1.198 41 Q HN 0.795 nan 8.270 nan 0.000 0.429 42 V N 1.058 121.125 119.914 0.255 0.000 2.966 42 V HA 0.600 4.719 4.120 -0.000 0.000 0.317 42 V C 0.107 176.459 176.094 0.431 0.000 1.070 42 V CA -0.862 61.668 62.300 0.383 0.000 1.008 42 V CB 1.679 33.728 31.823 0.377 0.000 1.070 42 V HN 0.750 nan 8.190 nan 0.000 0.457 43 S N 2.408 118.427 115.700 0.532 0.000 2.593 43 S HA 0.373 4.843 4.470 -0.000 0.000 0.269 43 S C -2.401 172.415 174.600 0.361 0.000 1.334 43 S CA -0.436 58.022 58.200 0.429 0.000 1.015 43 S CB 0.339 63.746 63.200 0.345 0.000 0.912 43 S HN 0.841 nan 8.310 nan 0.000 0.541 44 P HA 0.032 nan 4.420 nan 0.000 0.258 44 P C -1.961 175.479 177.300 0.233 0.000 1.172 44 P CA -0.634 62.545 63.100 0.132 0.000 0.762 44 P CB 0.005 31.655 31.700 -0.083 0.000 0.764 45 P HA -0.034 nan 4.420 nan 0.000 0.255 45 P C -0.157 177.239 177.300 0.159 0.000 1.248 45 P CA 0.602 63.880 63.100 0.297 0.000 0.807 45 P CB 0.149 31.766 31.700 -0.138 0.000 1.150 46 N N 0.412 119.183 118.700 0.118 0.000 2.508 46 N HA 0.064 4.804 4.740 -0.000 0.000 0.285 46 N C -0.243 175.246 175.510 -0.035 0.000 1.144 46 N CA -0.502 52.562 53.050 0.023 0.000 0.978 46 N CB 1.460 39.891 38.487 -0.093 0.000 1.180 46 N HN -0.065 nan 8.380 nan 0.000 0.484 47 E N 0.546 120.704 120.200 -0.069 0.000 2.608 47 E HA -0.115 4.234 4.350 -0.000 0.000 0.259 47 E C -0.352 176.161 176.600 -0.146 0.000 0.951 47 E CA 0.225 56.569 56.400 -0.094 0.000 0.945 47 E CB 0.289 29.929 29.700 -0.101 0.000 0.916 47 E HN 0.744 nan 8.360 nan 0.000 0.477 48 N N 1.717 120.334 118.700 -0.139 0.000 2.629 48 N HA 0.260 5.000 4.740 -0.000 0.000 0.279 48 N C -0.979 174.416 175.510 -0.193 0.000 1.344 48 N CA -0.774 52.179 53.050 -0.162 0.000 0.789 48 N CB 1.000 39.414 38.487 -0.121 0.000 1.508 48 N HN 0.162 nan 8.380 nan 0.000 0.516 49 V N 0.361 120.159 119.914 -0.194 0.000 2.572 49 V HA 0.321 4.440 4.120 -0.000 0.000 0.291 49 V C 0.668 176.693 176.094 -0.115 0.000 1.039 49 V CA -0.585 61.614 62.300 -0.167 0.000 1.055 49 V CB 0.543 32.319 31.823 -0.077 0.000 0.969 49 V HN 0.832 nan 8.190 nan 0.000 0.482 50 A N 7.272 130.048 122.820 -0.073 0.000 2.343 50 A HA 0.588 4.908 4.320 -0.000 0.000 0.305 50 A C -0.191 177.265 177.584 -0.213 0.000 1.308 50 A CA -0.274 51.651 52.037 -0.185 0.000 0.949 50 A CB -0.382 18.571 19.000 -0.078 0.000 1.148 50 A HN 0.767 nan 8.150 nan 0.000 0.545 51 I N 2.626 122.979 120.570 -0.362 0.000 2.315 51 I HA 0.193 4.362 4.170 -0.000 0.000 0.291 51 I C -0.234 175.591 176.117 -0.487 0.000 1.006 51 I CA -0.113 61.019 61.300 -0.280 0.000 1.265 51 I CB 1.141 38.994 38.000 -0.246 0.000 1.387 51 I HN 0.773 nan 8.210 nan 0.000 0.475 52 Y N 3.647 123.877 120.300 -0.116 0.000 2.458 52 Y HA 0.171 4.720 4.550 -0.001 0.000 0.256 52 Y C 0.606 176.499 175.900 -0.012 0.000 1.159 52 Y CA -0.314 57.753 58.100 -0.054 0.000 1.261 52 Y CB 0.295 38.778 38.460 0.038 0.000 1.119 52 Y HN 0.542 nan 8.280 nan 0.000 0.524 53 N N 1.213 119.921 118.700 0.013 0.000 2.621 53 N HA 0.219 4.959 4.740 -0.000 0.000 0.271 53 N C -3.036 172.395 175.510 -0.132 0.000 1.181 53 N CA -1.666 51.353 53.050 -0.052 0.000 0.805 53 N CB 1.134 39.627 38.487 0.009 0.000 1.351 53 N HN -0.189 nan 8.380 nan 0.000 0.539 54 P HA 0.178 nan 4.420 nan 0.000 0.274 54 P C -0.508 176.593 177.300 -0.332 0.000 1.260 54 P CA -0.341 62.398 63.100 -0.602 0.000 0.793 54 P CB 0.523 31.258 31.700 -1.609 0.000 1.048 55 F N 2.339 122.119 119.950 -0.284 0.000 2.487 55 F HA 0.101 4.628 4.527 -0.001 0.000 0.364 55 F C 0.759 176.525 175.800 -0.056 0.000 1.126 55 F CA -0.202 57.758 58.000 -0.068 0.000 1.135 55 F CB -0.151 38.899 39.000 0.083 0.000 1.127 55 F HN 0.205 nan 8.300 nan 0.000 0.559 56 R N 3.779 123.803 120.500 -0.792 0.000 2.965 56 R HA -0.163 4.176 4.340 -0.000 0.000 0.245 56 R C -2.654 173.406 176.300 -0.400 0.000 0.861 56 R CA 0.192 55.863 56.100 -0.715 0.000 0.614 56 R CB -2.331 27.438 30.300 -0.885 0.000 1.229 56 R HN 0.387 nan 8.270 nan 0.000 0.503 57 P HA 0.000 nan 4.420 nan 0.000 0.274 57 P C 1.440 178.422 177.300 -0.530 0.000 1.246 57 P CA -0.531 62.256 63.100 -0.523 0.000 0.795 57 P CB 0.225 31.131 31.700 -1.323 0.000 1.006 58 W N 2.244 123.389 121.300 -0.259 0.000 2.402 58 W HA -0.087 4.573 4.660 -0.001 0.000 0.286 58 W C 1.539 178.155 176.519 0.161 0.000 1.221 58 W CA 0.707 58.045 57.345 -0.011 0.000 1.257 58 W CB -1.650 27.965 29.460 0.259 0.000 1.120 58 W HN 0.434 nan 8.180 nan 0.000 0.551 59 W N 3.400 124.211 121.300 -0.815 0.000 2.961 59 W HA 0.032 4.691 4.660 -0.000 0.000 0.240 59 W C 1.570 178.015 176.519 -0.123 0.000 1.305 59 W CA 0.861 57.836 57.345 -0.615 0.000 1.465 59 W CB -1.421 27.346 29.460 -1.156 0.000 1.135 59 W HN 0.222 nan 8.180 nan 0.000 0.688 60 E N 1.792 121.911 120.200 -0.137 0.000 2.268 60 E HA -0.158 4.192 4.350 -0.000 0.000 0.195 60 E C 1.848 178.452 176.600 0.008 0.000 0.995 60 E CA 0.784 57.149 56.400 -0.057 0.000 0.836 60 E CB -0.496 29.034 29.700 -0.284 0.000 0.763 60 E HN 0.229 nan 8.360 nan 0.000 0.491 61 R N -0.486 120.022 120.500 0.012 0.000 2.307 61 R HA -0.010 4.330 4.340 -0.000 0.000 0.199 61 R C 0.389 176.533 176.300 -0.261 0.000 1.000 61 R CA 0.619 56.648 56.100 -0.118 0.000 1.023 61 R CB 0.024 30.239 30.300 -0.141 0.000 0.908 61 R HN 0.321 nan 8.270 nan 0.000 0.473 62 Y N 0.224 120.643 120.300 0.199 0.000 2.625 62 Y HA 0.203 4.752 4.550 -0.000 0.000 0.285 62 Y C 0.158 176.214 175.900 0.260 0.000 1.168 62 Y CA -0.039 58.214 58.100 0.256 0.000 1.250 62 Y CB 0.598 39.249 38.460 0.319 0.000 1.130 62 Y HN -0.121 nan 8.280 nan 0.000 0.526 63 Q N 1.274 121.191 119.800 0.195 0.000 2.907 63 Q HA 0.275 4.615 4.340 -0.000 0.000 0.262 63 Q C -2.740 173.259 176.000 -0.001 0.000 0.997 63 Q CA -2.066 53.822 55.803 0.141 0.000 0.797 63 Q CB 1.275 30.085 28.738 0.119 0.000 1.228 63 Q HN 0.070 nan 8.270 nan 0.000 0.466 64 P HA -0.046 nan 4.420 nan 0.000 0.267 64 P C 0.226 177.378 177.300 -0.246 0.000 1.200 64 P CA 0.083 63.081 63.100 -0.172 0.000 0.772 64 P CB 1.184 32.762 31.700 -0.203 0.000 0.855 65 V N 0.430 120.167 119.914 -0.295 0.000 3.484 65 V HA 0.121 4.241 4.120 -0.000 0.000 0.252 65 V C 0.805 176.782 176.094 -0.196 0.000 1.282 65 V CA 1.447 63.586 62.300 -0.267 0.000 1.104 65 V CB 0.510 32.048 31.823 -0.474 0.000 0.868 65 V HN 0.850 nan 8.190 nan 0.000 0.457 66 S N -2.173 113.308 115.700 -0.366 0.000 2.694 66 S HA 0.416 4.886 4.470 -0.000 0.000 0.273 66 S C -0.949 173.247 174.600 -0.674 0.000 1.180 66 S CA -0.360 57.541 58.200 -0.498 0.000 0.864 66 S CB 0.786 63.851 63.200 -0.224 0.000 1.198 66 S HN -0.060 nan 8.310 nan 0.000 0.499 67 Y N 0.841 120.975 120.300 -0.276 0.000 2.607 67 Y HA 0.484 5.034 4.550 -0.000 0.000 0.266 67 Y C 0.448 176.234 175.900 -0.190 0.000 1.178 67 Y CA -0.846 56.997 58.100 -0.428 0.000 1.226 67 Y CB -0.175 37.970 38.460 -0.526 0.000 1.144 67 Y HN 0.418 nan 8.280 nan 0.000 0.528 68 K N 0.726 121.110 120.400 -0.026 0.000 2.350 68 K HA 0.174 4.493 4.320 -0.000 0.000 0.279 68 K C -0.441 176.191 176.600 0.054 0.000 1.027 68 K CA -0.387 55.916 56.287 0.026 0.000 0.969 68 K CB 0.593 33.098 32.500 0.009 0.000 0.954 68 K HN -0.061 nan 8.250 nan 0.000 0.474 69 L N 3.724 125.000 121.223 0.089 0.000 2.376 69 L HA 0.068 4.408 4.340 -0.000 0.000 0.250 69 L C -0.535 176.415 176.870 0.134 0.000 1.335 69 L CA 0.274 55.159 54.840 0.074 0.000 1.214 69 L CB -0.519 41.542 42.059 0.004 0.000 1.395 69 L HN 0.595 nan 8.230 nan 0.000 0.424 70 c N 1.629 120.295 118.600 0.110 0.000 2.660 70 c HA 0.745 5.315 4.570 -0.000 0.000 0.336 70 c C 0.409 174.534 174.090 0.058 0.000 1.058 70 c CA -0.080 56.307 56.329 0.097 0.000 1.368 70 c CB 0.135 42.681 42.510 0.060 0.000 1.884 70 c HN 0.870 nan 8.230 nan 0.000 0.454 71 T N 1.625 116.212 114.554 0.055 0.000 2.696 71 T HA 0.481 4.831 4.350 -0.000 0.000 0.291 71 T C 0.926 175.562 174.700 -0.107 0.000 1.095 71 T CA -0.654 61.428 62.100 -0.029 0.000 1.026 71 T CB 1.070 69.930 68.868 -0.014 0.000 1.390 71 T HN 0.488 nan 8.240 nan 0.000 0.513 72 R N 0.069 120.476 120.500 -0.155 0.000 2.237 72 R HA 0.047 4.387 4.340 -0.000 0.000 0.219 72 R C 2.020 178.151 176.300 -0.283 0.000 1.080 72 R CA 0.890 56.881 56.100 -0.181 0.000 0.995 72 R CB -0.386 29.808 30.300 -0.178 0.000 0.875 72 R HN 0.553 nan 8.270 nan 0.000 0.462 73 S N -0.509 114.909 115.700 -0.469 0.000 2.496 73 S HA 0.127 4.597 4.470 -0.000 0.000 0.224 73 S C 0.713 174.694 174.600 -1.031 0.000 0.996 73 S CA 0.679 58.329 58.200 -0.917 0.000 0.927 73 S CB 0.649 62.829 63.200 -1.700 0.000 0.774 73 S HN 0.648 nan 8.310 nan 0.000 0.524 74 G N 1.307 109.786 108.800 -0.536 0.000 2.369 74 G HA2 0.116 4.076 3.960 -0.000 0.000 0.295 74 G HA3 0.116 4.076 3.960 -0.000 0.000 0.295 74 G C -1.327 173.709 174.900 0.227 0.000 1.298 74 G CA -0.626 44.403 45.100 -0.119 0.000 0.940 74 G HN 0.356 nan 8.290 nan 0.000 0.536 75 N N -0.766 118.121 118.700 0.312 0.000 2.604 75 N HA 0.471 5.211 4.740 -0.000 0.000 0.297 75 N C 1.073 176.798 175.510 0.359 0.000 1.266 75 N CA 0.087 53.306 53.050 0.283 0.000 0.961 75 N CB 0.955 39.548 38.487 0.177 0.000 1.166 75 N HN 0.765 nan 8.380 nan 0.000 0.601 76 E N -0.878 119.470 120.200 0.247 0.000 2.077 76 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 76 E C 0.419 177.160 176.600 0.235 0.000 0.989 76 E CA 1.306 57.846 56.400 0.234 0.000 0.800 76 E CB -0.116 29.700 29.700 0.193 0.000 0.746 76 E HN 0.520 nan 8.360 nan 0.000 0.452 77 D N 0.555 121.069 120.400 0.191 0.000 2.097 77 D HA -0.170 4.470 4.640 -0.000 0.000 0.195 77 D C 1.777 178.171 176.300 0.156 0.000 0.989 77 D CA 1.230 55.321 54.000 0.151 0.000 0.827 77 D CB -0.115 40.759 40.800 0.122 0.000 0.966 77 D HN 0.381 nan 8.370 nan 0.000 0.456 78 E N -0.259 120.074 120.200 0.222 0.000 2.106 78 E HA -0.139 4.211 4.350 -0.000 0.000 0.192 78 E C 1.927 178.649 176.600 0.204 0.000 0.984 78 E CA 0.330 56.880 56.400 0.250 0.000 0.806 78 E CB -0.176 29.738 29.700 0.357 0.000 0.750 78 E HN 0.242 nan 8.360 nan 0.000 0.458 79 F N 1.798 121.750 119.950 0.005 0.000 2.146 79 F HA -0.114 4.413 4.527 -0.000 0.000 0.298 79 F C 2.397 178.023 175.800 -0.290 0.000 1.096 79 F CA 1.320 59.043 58.000 -0.462 0.000 1.275 79 F CB 0.107 38.779 39.000 -0.548 0.000 1.008 79 F HN -0.216 nan 8.300 nan 0.000 0.480 80 R N 0.652 121.142 120.500 -0.016 0.000 2.081 80 R HA -0.211 4.128 4.340 -0.000 0.000 0.235 80 R C 2.293 178.510 176.300 -0.138 0.000 1.131 80 R CA 1.512 57.567 56.100 -0.075 0.000 0.960 80 R CB -0.931 29.402 30.300 0.055 0.000 0.856 80 R HN 0.432 nan 8.270 nan 0.000 0.436 81 N N 0.764 119.422 118.700 -0.070 0.000 2.104 81 N HA -0.223 4.517 4.740 -0.000 0.000 0.190 81 N C 1.904 177.340 175.510 -0.123 0.000 1.024 81 N CA 1.560 54.580 53.050 -0.050 0.000 0.853 81 N CB -0.116 38.379 38.487 0.013 0.000 1.008 81 N HN 0.292 nan 8.380 nan 0.000 0.424 82 M N 0.767 120.245 119.600 -0.203 0.000 2.132 82 M HA -0.116 4.364 4.480 -0.000 0.000 0.263 82 M C 1.777 177.851 176.300 -0.377 0.000 1.065 82 M CA 1.276 56.424 55.300 -0.254 0.000 1.122 82 M CB 0.016 32.443 32.600 -0.289 0.000 1.365 82 M HN -0.034 nan 8.290 nan 0.000 0.411 83 V N 0.395 119.982 119.914 -0.544 0.000 2.358 83 V HA -0.217 3.903 4.120 -0.000 0.000 0.246 83 V C 2.308 178.088 176.094 -0.523 0.000 1.047 83 V CA 2.203 64.156 62.300 -0.579 0.000 1.035 83 V CB -1.248 30.191 31.823 -0.641 0.000 0.658 83 V HN 0.555 nan 8.190 nan 0.000 0.452 84 T N -0.174 114.171 114.554 -0.348 0.000 2.674 84 T HA -0.192 4.158 4.350 -0.000 0.000 0.265 84 T C 2.118 176.717 174.700 -0.168 0.000 1.039 84 T CA 1.676 63.656 62.100 -0.201 0.000 1.150 84 T CB -0.226 68.673 68.868 0.052 0.000 0.864 84 T HN 0.393 nan 8.240 nan 0.000 0.427 85 R N 0.036 120.459 120.500 -0.129 0.000 2.081 85 R HA -0.053 4.287 4.340 -0.000 0.000 0.235 85 R C 2.816 179.036 176.300 -0.135 0.000 1.131 85 R CA 1.444 57.492 56.100 -0.088 0.000 0.960 85 R CB -0.766 29.499 30.300 -0.059 0.000 0.856 85 R HN 0.376 nan 8.270 nan 0.000 0.436 86 c N 0.513 118.990 118.600 -0.205 0.000 2.446 86 c HA -0.022 4.547 4.570 -0.000 0.000 0.277 86 c C 2.342 176.267 174.090 -0.275 0.000 1.275 86 c CA 0.462 56.665 56.329 -0.211 0.000 1.727 86 c CB -0.991 41.374 42.510 -0.242 0.000 2.010 86 c HN 0.505 nan 8.230 nan 0.000 0.486 87 N N 1.495 119.919 118.700 -0.460 0.000 2.166 87 N HA -0.084 4.656 4.740 -0.000 0.000 0.186 87 N C 1.314 176.584 175.510 -0.400 0.000 1.019 87 N CA 1.064 53.712 53.050 -0.670 0.000 0.856 87 N CB -0.633 36.947 38.487 -1.512 0.000 0.993 87 N HN 0.467 nan 8.380 nan 0.000 0.426 88 N N 0.074 118.662 118.700 -0.187 0.000 2.519 88 N HA -0.079 4.660 4.740 -0.000 0.000 0.186 88 N C 1.010 176.515 175.510 -0.008 0.000 1.062 88 N CA 0.245 53.321 53.050 0.043 0.000 0.910 88 N CB 0.152 38.696 38.487 0.095 0.000 0.958 88 N HN 0.051 nan 8.380 nan 0.000 0.445 89 V N -0.990 118.886 119.914 -0.064 0.000 3.276 89 V HA 0.319 4.439 4.120 -0.000 0.000 0.319 89 V C 0.999 177.065 176.094 -0.048 0.000 1.427 89 V CA 0.614 62.891 62.300 -0.039 0.000 1.102 89 V CB -0.272 31.534 31.823 -0.028 0.000 1.020 89 V HN 0.368 nan 8.190 nan 0.000 0.456 90 G N 0.567 109.316 108.800 -0.086 0.000 2.159 90 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.256 90 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.256 90 G C 0.155 175.015 174.900 -0.066 0.000 0.977 90 G CA 0.287 45.340 45.100 -0.079 0.000 0.652 90 G HN 0.678 nan 8.290 nan 0.000 0.531 91 V N 2.727 122.588 119.914 -0.088 0.000 2.350 91 V HA 0.541 4.661 4.120 -0.000 0.000 0.276 91 V C 0.672 176.687 176.094 -0.131 0.000 1.028 91 V CA -1.173 61.095 62.300 -0.054 0.000 0.860 91 V CB 1.252 33.055 31.823 -0.033 0.000 0.990 91 V HN 0.315 nan 8.190 nan 0.000 0.453 92 R N 4.290 124.737 120.500 -0.088 0.000 2.615 92 R HA 0.512 4.852 4.340 -0.000 0.000 0.270 92 R C -0.494 175.593 176.300 -0.356 0.000 1.081 92 R CA -0.649 55.311 56.100 -0.234 0.000 1.154 92 R CB 0.834 31.007 30.300 -0.211 0.000 1.063 92 R HN 0.434 nan 8.270 nan 0.000 0.519 93 I N 2.893 123.127 120.570 -0.559 0.000 2.406 93 I HA 0.274 4.443 4.170 -0.000 0.000 0.290 93 I C -0.682 175.011 176.117 -0.705 0.000 0.999 93 I CA -0.853 60.152 61.300 -0.493 0.000 1.124 93 I CB 1.108 38.843 38.000 -0.443 0.000 1.289 93 I HN 0.411 nan 8.210 nan 0.000 0.441 94 Y N 4.845 125.096 120.300 -0.082 0.000 2.341 94 Y HA 0.481 5.031 4.550 -0.000 0.000 0.338 94 Y C 0.229 176.066 175.900 -0.105 0.000 0.965 94 Y CA -0.908 57.126 58.100 -0.110 0.000 1.108 94 Y CB 1.909 40.426 38.460 0.095 0.000 1.180 94 Y HN 0.182 nan 8.280 nan 0.000 0.458 95 V N 2.971 122.827 119.914 -0.097 0.000 2.481 95 V HA 0.132 4.252 4.120 -0.000 0.000 0.286 95 V C -0.242 175.927 176.094 0.126 0.000 1.042 95 V CA -0.833 61.498 62.300 0.051 0.000 0.928 95 V CB 1.545 33.411 31.823 0.073 0.000 0.986 95 V HN 0.659 nan 8.190 nan 0.000 0.462 96 D N 4.133 124.620 120.400 0.146 0.000 2.359 96 D HA 0.342 4.982 4.640 -0.000 0.000 0.250 96 D C 0.096 176.500 176.300 0.174 0.000 1.264 96 D CA 0.007 54.087 54.000 0.135 0.000 0.911 96 D CB 1.124 42.026 40.800 0.170 0.000 1.056 96 D HN 0.693 nan 8.370 nan 0.000 0.499 97 A N 4.038 126.947 122.820 0.148 0.000 2.279 97 A HA 0.401 4.721 4.320 -0.000 0.000 0.306 97 A C -0.123 177.521 177.584 0.100 0.000 1.300 97 A CA -0.678 51.442 52.037 0.139 0.000 0.925 97 A CB 0.677 19.678 19.000 0.001 0.000 1.152 97 A HN 0.369 nan 8.150 nan 0.000 0.544 98 V N 5.358 125.335 119.914 0.105 0.000 2.284 98 V HA 0.169 4.289 4.120 -0.000 0.000 0.260 98 V C 0.796 176.852 176.094 -0.063 0.000 1.084 98 V CA 0.289 62.596 62.300 0.012 0.000 0.894 98 V CB -0.496 31.329 31.823 0.005 0.000 1.119 98 V HN 0.868 nan 8.190 nan 0.000 0.484 99 I N 0.440 120.962 120.570 -0.080 0.000 4.154 99 I HA 0.358 4.528 4.170 -0.000 0.000 0.334 99 I C 1.478 177.540 176.117 -0.091 0.000 1.371 99 I CA 0.213 61.476 61.300 -0.062 0.000 1.110 99 I CB 0.138 38.102 38.000 -0.058 0.000 1.085 99 I HN 0.458 nan 8.210 nan 0.000 0.398 100 N N 1.518 120.130 118.700 -0.147 0.000 2.416 100 N HA -0.045 4.694 4.740 -0.000 0.000 0.177 100 N C 0.487 175.999 175.510 0.004 0.000 1.036 100 N CA 0.805 53.840 53.050 -0.026 0.000 0.901 100 N CB 0.203 38.765 38.487 0.124 0.000 0.976 100 N HN 0.692 nan 8.380 nan 0.000 0.444 101 H N -3.705 115.382 119.070 0.028 0.000 2.918 101 H HA 0.280 4.836 4.556 -0.000 0.000 0.303 101 H C -0.638 174.684 175.328 -0.010 0.000 1.380 101 H CA -0.921 55.137 56.048 0.016 0.000 1.134 101 H CB 0.458 30.235 29.762 0.024 0.000 1.842 101 H HN -0.191 nan 8.280 nan 0.000 0.533 102 M N 0.798 120.501 119.600 0.172 0.000 2.348 102 M HA 0.314 4.794 4.480 -0.000 0.000 0.226 102 M C 1.043 177.418 176.300 0.126 0.000 0.780 102 M CA -0.392 54.897 55.300 -0.018 0.000 1.699 102 M CB 0.227 32.592 32.600 -0.391 0.000 1.192 102 M HN 0.879 nan 8.290 nan 0.000 0.859 103 C N -0.002 119.344 119.300 0.078 0.000 2.480 103 C HA 0.763 5.223 4.460 -0.000 0.000 0.344 103 C C 0.998 176.057 174.990 0.115 0.000 1.380 103 C CA -0.929 58.167 59.018 0.129 0.000 2.386 103 C CB -0.660 27.168 27.740 0.145 0.000 2.210 103 C HN 0.834 nan 8.230 nan 0.000 0.640 104 G N 1.547 110.397 108.800 0.083 0.000 2.432 104 G HA2 0.181 4.141 3.960 -0.000 0.000 0.239 104 G HA3 0.181 4.141 3.960 -0.000 0.000 0.239 104 G C 0.931 175.859 174.900 0.046 0.000 1.291 104 G CA 0.215 45.333 45.100 0.030 0.000 0.863 104 G HN 1.043 nan 8.290 nan 0.000 0.560 105 N N 1.482 120.180 118.700 -0.003 0.000 2.443 105 N HA -0.112 4.627 4.740 -0.000 0.000 0.184 105 N C 1.644 177.139 175.510 -0.025 0.000 1.037 105 N CA 1.089 54.125 53.050 -0.025 0.000 0.896 105 N CB 0.040 38.492 38.487 -0.058 0.000 0.959 105 N HN 0.423 nan 8.380 nan 0.000 0.442 106 A N 0.696 123.507 122.820 -0.015 0.000 2.275 106 A HA 0.292 4.611 4.320 -0.000 0.000 0.212 106 A C 0.806 178.388 177.584 -0.003 0.000 1.201 106 A CA -0.356 51.669 52.037 -0.020 0.000 0.843 106 A CB 0.092 19.078 19.000 -0.024 0.000 0.873 106 A HN 0.098 nan 8.150 nan 0.000 0.492 107 V N 1.245 121.180 119.914 0.035 0.000 2.763 107 V HA 0.066 4.185 4.120 -0.000 0.000 0.306 107 V C 0.874 176.962 176.094 -0.011 0.000 1.059 107 V CA 0.057 62.399 62.300 0.070 0.000 1.138 107 V CB 1.244 33.187 31.823 0.201 0.000 0.940 107 V HN 0.397 nan 8.190 nan 0.000 0.489 108 S N 3.103 118.777 115.700 -0.043 0.000 2.549 108 S HA 0.484 4.953 4.470 -0.000 0.000 0.279 108 S C 0.420 174.800 174.600 -0.368 0.000 1.321 108 S CA -0.208 57.905 58.200 -0.146 0.000 1.054 108 S CB 0.982 64.125 63.200 -0.095 0.000 0.899 108 S HN 1.041 nan 8.310 nan 0.000 0.497 109 A N 2.573 125.136 122.820 -0.427 0.000 2.366 109 A HA 0.763 5.082 4.320 -0.000 0.000 0.249 109 A C 0.984 178.196 177.584 -0.620 0.000 1.084 109 A CA 0.407 52.015 52.037 -0.715 0.000 0.794 109 A CB -0.219 18.493 19.000 -0.479 0.000 1.034 109 A HN 1.306 nan 8.150 nan 0.000 0.491 110 G N -0.835 107.461 108.800 -0.841 0.000 2.288 110 G HA2 0.364 4.324 3.960 -0.000 0.000 0.227 110 G HA3 0.364 4.324 3.960 -0.000 0.000 0.227 110 G C 0.046 174.790 174.900 -0.260 0.000 1.339 110 G CA 0.603 45.509 45.100 -0.323 0.000 1.057 110 G HN 1.749 nan 8.290 nan 0.000 0.470 111 T N -2.255 112.310 114.554 0.018 0.000 3.331 111 T HA 0.528 4.878 4.350 -0.000 0.000 0.282 111 T C 0.773 175.607 174.700 0.224 0.000 1.010 111 T CA 0.998 63.205 62.100 0.177 0.000 0.928 111 T CB 0.745 69.718 68.868 0.174 0.000 1.154 111 T HN 1.154 nan 8.240 nan 0.000 0.516 112 S N 2.840 118.702 115.700 0.270 0.000 4.069 112 S HA 0.401 4.871 4.470 -0.000 0.000 0.192 112 S C 0.383 175.170 174.600 0.311 0.000 1.441 112 S CA -0.558 57.813 58.200 0.285 0.000 0.994 112 S CB -1.032 62.321 63.200 0.255 0.000 1.456 112 S HN 0.747 nan 8.310 nan 0.000 0.458 113 S N 0.509 116.337 115.700 0.214 0.000 2.638 113 S HA 0.409 4.879 4.470 -0.000 0.000 0.302 113 S C 1.196 175.811 174.600 0.025 0.000 1.096 113 S CA -0.375 57.855 58.200 0.049 0.000 0.953 113 S CB 1.083 64.279 63.200 -0.006 0.000 1.107 113 S HN 0.446 nan 8.310 nan 0.000 0.503 114 T N -3.208 111.326 114.554 -0.034 0.000 3.051 114 T HA -0.059 4.290 4.350 -0.000 0.000 0.269 114 T C 1.047 175.750 174.700 0.004 0.000 1.127 114 T CA 0.826 62.909 62.100 -0.028 0.000 1.107 114 T CB -0.604 68.227 68.868 -0.061 0.000 0.898 114 T HN 0.623 nan 8.240 nan 0.000 0.517 115 c N 0.900 119.509 118.600 0.015 0.000 3.386 115 c HA 0.678 5.248 4.570 -0.000 0.000 0.279 115 c C 2.006 176.130 174.090 0.056 0.000 1.508 115 c CA -0.187 56.162 56.329 0.034 0.000 1.801 115 c CB -1.078 41.448 42.510 0.027 0.000 2.798 115 c HN 0.879 nan 8.230 nan 0.000 0.605 116 G N 1.592 110.437 108.800 0.075 0.000 2.162 116 G HA2 -0.229 3.730 3.960 -0.000 0.000 0.260 116 G HA3 -0.229 3.730 3.960 -0.000 0.000 0.260 116 G C 0.242 175.223 174.900 0.134 0.000 0.976 116 G CA 0.636 45.798 45.100 0.103 0.000 0.655 116 G HN 0.590 nan 8.290 nan 0.000 0.533 117 S N -0.187 115.588 115.700 0.125 0.000 2.549 117 S HA 0.405 4.875 4.470 -0.000 0.000 0.283 117 S C 0.061 174.829 174.600 0.280 0.000 1.320 117 S CA -0.336 57.960 58.200 0.160 0.000 1.058 117 S CB 0.696 63.952 63.200 0.092 0.000 0.882 117 S HN 0.541 nan 8.310 nan 0.000 0.498 118 Y N 4.498 124.896 120.300 0.162 0.000 2.304 118 Y HA 0.530 5.079 4.550 -0.000 0.000 0.327 118 Y C -0.438 175.614 175.900 0.253 0.000 1.209 118 Y CA -0.709 57.487 58.100 0.160 0.000 1.299 118 Y CB 0.361 38.846 38.460 0.041 0.000 1.249 118 Y HN 0.578 nan 8.280 nan 0.000 0.519 119 F N 3.206 122.541 119.950 -1.024 0.000 2.678 119 F HA 0.420 4.947 4.527 -0.001 0.000 0.308 119 F C -2.020 173.152 175.800 -1.046 0.000 1.118 119 F CA -1.477 55.993 58.000 -0.883 0.000 0.959 119 F CB 1.177 39.886 39.000 -0.484 0.000 1.305 119 F HN 0.411 nan 8.300 nan 0.000 0.443 120 N N 3.213 121.388 118.700 -0.875 0.000 2.664 120 N HA 0.417 5.157 4.740 -0.000 0.000 0.257 120 N C -2.472 172.729 175.510 -0.516 0.000 1.108 120 N CA -2.258 50.401 53.050 -0.652 0.000 0.822 120 N CB 1.926 40.193 38.487 -0.367 0.000 1.199 120 N HN 0.297 nan 8.380 nan 0.000 0.529 121 P HA -0.036 nan 4.420 nan 0.000 0.216 121 P C 1.314 178.509 177.300 -0.176 0.000 1.150 121 P CA 1.037 64.036 63.100 -0.168 0.000 0.837 121 P CB 0.253 31.962 31.700 0.015 0.000 0.786 122 G N 0.017 108.712 108.800 -0.175 0.000 2.440 122 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.218 122 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.218 122 G C 1.399 176.214 174.900 -0.143 0.000 1.154 122 G CA 1.325 46.341 45.100 -0.140 0.000 0.767 122 G HN 0.430 nan 8.290 nan 0.000 0.552 123 S N -0.467 115.140 115.700 -0.154 0.000 2.577 123 S HA 0.249 4.719 4.470 -0.000 0.000 0.219 123 S C 0.947 175.469 174.600 -0.130 0.000 0.962 123 S CA -0.050 58.075 58.200 -0.125 0.000 0.921 123 S CB 0.327 63.477 63.200 -0.084 0.000 0.789 123 S HN 0.319 nan 8.310 nan 0.000 0.497 124 R N 0.431 120.819 120.500 -0.187 0.000 3.531 124 R HA -0.156 4.184 4.340 -0.000 0.000 0.280 124 R C -1.213 175.129 176.300 0.070 0.000 1.130 124 R CA 0.845 56.847 56.100 -0.165 0.000 0.757 124 R CB -2.880 27.297 30.300 -0.205 0.000 1.218 124 R HN 0.637 nan 8.270 nan 0.000 0.454 125 D N -0.231 120.072 120.400 -0.162 0.000 2.303 125 D HA 0.463 5.102 4.640 -0.000 0.000 0.236 125 D C -0.677 175.422 176.300 -0.334 0.000 1.068 125 D CA -0.280 53.693 54.000 -0.045 0.000 0.830 125 D CB 0.431 41.224 40.800 -0.011 0.000 1.109 125 D HN 0.067 nan 8.370 nan 0.000 0.496 126 F N 5.059 125.164 119.950 0.260 0.000 2.622 126 F HA 0.280 4.807 4.527 -0.001 0.000 0.338 126 F C -1.503 174.398 175.800 0.170 0.000 1.334 126 F CA -1.519 56.615 58.000 0.223 0.000 1.179 126 F CB 1.603 40.766 39.000 0.273 0.000 1.471 126 F HN 0.302 nan 8.300 nan 0.000 0.576 127 P HA -0.255 nan 4.420 nan 0.000 0.218 127 P C 1.428 178.813 177.300 0.141 0.000 1.146 127 P CA 1.527 64.747 63.100 0.200 0.000 0.813 127 P CB 0.286 32.106 31.700 0.200 0.000 0.778 128 A N -0.820 122.078 122.820 0.130 0.000 2.168 128 A HA 0.018 4.337 4.320 -0.000 0.000 0.215 128 A C 2.261 179.832 177.584 -0.021 0.000 1.152 128 A CA 0.901 52.971 52.037 0.056 0.000 0.716 128 A CB -1.099 17.929 19.000 0.046 0.000 0.794 128 A HN 0.092 nan 8.150 nan 0.000 0.465 129 V N 0.410 120.288 119.914 -0.061 0.000 2.326 129 V HA 0.038 4.158 4.120 -0.000 0.000 0.238 129 V C -1.548 174.477 176.094 -0.115 0.000 1.038 129 V CA 1.222 63.386 62.300 -0.226 0.000 1.032 129 V CB -0.885 30.559 31.823 -0.631 0.000 0.675 129 V HN 0.462 nan 8.190 nan 0.000 0.467 130 P HA 0.444 nan 4.420 nan 0.000 0.292 130 P C -1.845 175.556 177.300 0.168 0.000 1.300 130 P CA -0.360 62.789 63.100 0.081 0.000 0.900 130 P CB 1.422 33.216 31.700 0.158 0.000 1.139 131 Y N -0.469 120.038 120.300 0.346 0.000 2.512 131 Y HA 0.568 5.118 4.550 -0.000 0.000 0.348 131 Y C 0.834 177.010 175.900 0.460 0.000 0.990 131 Y CA -0.567 57.765 58.100 0.387 0.000 1.033 131 Y CB 2.301 40.951 38.460 0.317 0.000 1.259 131 Y HN 0.535 nan 8.280 nan 0.000 0.461 132 S N -0.864 115.209 115.700 0.622 0.000 2.851 132 S HA 0.584 5.054 4.470 -0.000 0.000 0.313 132 S C 1.007 175.879 174.600 0.453 0.000 1.163 132 S CA -0.263 58.226 58.200 0.483 0.000 0.850 132 S CB 1.164 64.606 63.200 0.403 0.000 1.245 132 S HN 0.827 nan 8.310 nan 0.000 0.558 133 G N -0.300 108.574 108.800 0.123 0.000 2.479 133 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.220 133 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.220 133 G C 0.674 175.517 174.900 -0.095 0.000 1.115 133 G CA 0.556 45.617 45.100 -0.064 0.000 0.757 133 G HN 0.767 nan 8.290 nan 0.000 0.560 134 W N 0.631 122.048 121.300 0.196 0.000 2.800 134 W HA 0.217 4.877 4.660 0.000 0.000 0.249 134 W C 1.206 177.782 176.519 0.095 0.000 1.294 134 W CA 0.145 57.563 57.345 0.121 0.000 1.402 134 W CB 0.357 29.858 29.460 0.068 0.000 1.126 134 W HN 0.076 nan 8.180 nan 0.000 0.652 135 D N -0.805 119.743 120.400 0.246 0.000 2.339 135 D HA 0.087 4.727 4.640 -0.000 0.000 0.217 135 D C -0.262 175.754 176.300 -0.473 0.000 1.050 135 D CA 0.432 54.380 54.000 -0.086 0.000 0.856 135 D CB -0.106 40.595 40.800 -0.164 0.000 0.922 135 D HN 0.047 nan 8.370 nan 0.000 0.518 136 F N 0.860 120.812 119.950 0.002 0.000 2.556 136 F HA 0.250 4.777 4.527 -0.000 0.000 0.327 136 F C 0.756 176.561 175.800 0.008 0.000 1.059 136 F CA -1.353 56.631 58.000 -0.026 0.000 0.953 136 F CB 0.892 39.876 39.000 -0.026 0.000 1.227 136 F HN -0.280 nan 8.300 nan 0.000 0.478 137 N N -0.486 118.327 118.700 0.188 0.000 2.839 137 N HA 0.111 4.850 4.740 -0.000 0.000 0.314 137 N C -0.117 175.457 175.510 0.107 0.000 1.449 137 N CA -0.188 52.939 53.050 0.128 0.000 1.050 137 N CB -0.298 38.256 38.487 0.112 0.000 1.364 137 N HN 0.409 nan 8.380 nan 0.000 0.512 138 D N 0.217 120.678 120.400 0.101 0.000 2.178 138 D HA -0.085 4.554 4.640 -0.000 0.000 0.202 138 D C 1.607 177.927 176.300 0.034 0.000 0.974 138 D CA 1.216 55.244 54.000 0.047 0.000 0.841 138 D CB -0.038 40.768 40.800 0.010 0.000 0.953 138 D HN 0.653 nan 8.370 nan 0.000 0.478 139 G N 0.685 109.511 108.800 0.044 0.000 2.777 139 G HA2 -0.149 3.810 3.960 -0.000 0.000 0.211 139 G HA3 -0.149 3.810 3.960 -0.000 0.000 0.211 139 G C 1.565 176.495 174.900 0.050 0.000 1.149 139 G CA 0.219 45.343 45.100 0.040 0.000 0.785 139 G HN 0.221 nan 8.290 nan 0.000 0.536 140 K N -0.382 120.056 120.400 0.063 0.000 2.202 140 K HA 0.086 4.406 4.320 -0.000 0.000 0.201 140 K C 1.064 177.704 176.600 0.066 0.000 1.051 140 K CA -0.083 56.245 56.287 0.069 0.000 0.977 140 K CB -0.176 32.377 32.500 0.088 0.000 0.792 140 K HN 0.135 nan 8.250 nan 0.000 0.469 141 c N 2.698 121.334 118.600 0.060 0.000 2.642 141 c HA 0.168 4.738 4.570 -0.000 0.000 0.420 141 c C 0.374 174.482 174.090 0.031 0.000 1.349 141 c CA -0.200 56.157 56.329 0.046 0.000 1.821 141 c CB -0.206 42.323 42.510 0.031 0.000 2.637 141 c HN 0.525 nan 8.230 nan 0.000 0.605 142 K N 3.041 123.457 120.400 0.027 0.000 2.414 142 K HA 0.165 4.484 4.320 -0.000 0.000 0.204 142 K C 0.699 177.304 176.600 0.007 0.000 1.026 142 K CA 0.033 56.331 56.287 0.019 0.000 1.108 142 K CB 0.295 32.810 32.500 0.025 0.000 0.855 142 K HN 0.856 nan 8.250 nan 0.000 0.517 143 T N -3.166 111.388 114.554 -0.001 0.000 2.899 143 T HA 0.313 4.663 4.350 -0.000 0.000 0.284 143 T C 1.478 176.172 174.700 -0.009 0.000 1.004 143 T CA -0.483 61.611 62.100 -0.009 0.000 1.043 143 T CB 1.744 70.600 68.868 -0.021 0.000 1.013 143 T HN 0.128 nan 8.240 nan 0.000 0.518 144 G N 0.508 109.302 108.800 -0.010 0.000 2.422 144 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.218 144 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.218 144 G C 1.624 176.516 174.900 -0.015 0.000 1.140 144 G CA 0.820 45.914 45.100 -0.010 0.000 0.775 144 G HN 0.959 nan 8.290 nan 0.000 0.545 145 S N -1.263 114.426 115.700 -0.018 0.000 2.503 145 S HA 0.382 4.851 4.470 -0.000 0.000 0.217 145 S C 1.919 176.504 174.600 -0.026 0.000 0.999 145 S CA 0.987 59.173 58.200 -0.023 0.000 0.914 145 S CB 0.212 63.396 63.200 -0.025 0.000 0.782 145 S HN 1.486 nan 8.310 nan 0.000 0.520 146 G N 0.729 109.514 108.800 -0.024 0.000 2.195 146 G HA2 -0.187 3.772 3.960 -0.000 0.000 0.246 146 G HA3 -0.187 3.772 3.960 -0.000 0.000 0.246 146 G C -0.343 174.538 174.900 -0.031 0.000 0.984 146 G CA 0.264 45.351 45.100 -0.023 0.000 0.633 146 G HN 0.562 nan 8.290 nan 0.000 0.525 147 D N -0.224 120.152 120.400 -0.041 0.000 2.385 147 D HA 0.605 5.245 4.640 -0.000 0.000 0.254 147 D C 0.941 177.201 176.300 -0.068 0.000 1.053 147 D CA -0.626 53.340 54.000 -0.056 0.000 0.992 147 D CB 0.851 41.618 40.800 -0.056 0.000 1.145 147 D HN 0.223 nan 8.370 nan 0.000 0.523 148 I N 1.209 121.720 120.570 -0.097 0.000 2.517 148 I HA 0.023 4.193 4.170 -0.000 0.000 0.285 148 I C 1.200 177.250 176.117 -0.112 0.000 1.106 148 I CA 0.526 61.734 61.300 -0.155 0.000 1.402 148 I CB 0.487 38.327 38.000 -0.267 0.000 1.399 148 I HN 0.313 nan 8.210 nan 0.000 0.535 149 E N 3.936 124.075 120.200 -0.100 0.000 2.453 149 E HA 0.147 4.496 4.350 -0.000 0.000 0.211 149 E C 0.000 176.592 176.600 -0.013 0.000 0.897 149 E CA -0.008 56.370 56.400 -0.036 0.000 1.063 149 E CB 0.637 30.322 29.700 -0.025 0.000 1.080 149 E HN 0.608 nan 8.360 nan 0.000 0.512 150 N N -0.436 118.221 118.700 -0.071 0.000 2.500 150 N HA 0.165 4.904 4.740 -0.000 0.000 0.291 150 N C -0.879 174.581 175.510 -0.083 0.000 1.092 150 N CA -0.247 52.796 53.050 -0.011 0.000 0.890 150 N CB 0.831 39.316 38.487 -0.003 0.000 1.466 150 N HN -0.088 nan 8.380 nan 0.000 0.507 151 Y N 1.519 121.815 120.300 -0.006 0.000 2.529 151 Y HA 0.140 4.689 4.550 -0.001 0.000 0.290 151 Y C 1.272 177.160 175.900 -0.020 0.000 1.177 151 Y CA 0.481 58.571 58.100 -0.016 0.000 1.305 151 Y CB 0.070 38.518 38.460 -0.020 0.000 1.047 151 Y HN 0.636 nan 8.280 nan 0.000 0.522 152 N N -0.408 118.346 118.700 0.089 0.000 2.398 152 N HA -0.081 4.658 4.740 -0.000 0.000 0.188 152 N C -0.276 175.247 175.510 0.022 0.000 1.122 152 N CA 0.069 53.151 53.050 0.053 0.000 0.866 152 N CB 0.295 38.809 38.487 0.045 0.000 0.970 152 N HN 0.080 nan 8.380 nan 0.000 0.462 153 D N 0.220 120.617 120.400 -0.005 0.000 2.477 153 D HA 0.271 4.911 4.640 -0.000 0.000 0.239 153 D C 0.649 176.923 176.300 -0.044 0.000 1.102 153 D CA -0.545 53.447 54.000 -0.014 0.000 0.901 153 D CB 0.876 41.664 40.800 -0.020 0.000 1.026 153 D HN 0.084 nan 8.370 nan 0.000 0.515 154 A N 2.784 125.588 122.820 -0.027 0.000 2.076 154 A HA -0.159 4.161 4.320 -0.000 0.000 0.220 154 A C 1.959 179.461 177.584 -0.137 0.000 1.160 154 A CA 1.714 53.699 52.037 -0.088 0.000 0.653 154 A CB -0.375 18.597 19.000 -0.047 0.000 0.801 154 A HN 0.566 nan 8.150 nan 0.000 0.455 155 T N 0.339 114.906 114.554 0.021 0.000 2.732 155 T HA -0.158 4.192 4.350 -0.000 0.000 0.261 155 T C 2.123 176.851 174.700 0.047 0.000 1.040 155 T CA 1.593 63.782 62.100 0.150 0.000 1.145 155 T CB -0.305 68.693 68.868 0.217 0.000 0.866 155 T HN 0.887 nan 8.240 nan 0.000 0.427 156 Q N 1.020 120.813 119.800 -0.012 0.000 2.224 156 Q HA -0.010 4.330 4.340 -0.000 0.000 0.203 156 Q C 2.102 178.034 176.000 -0.114 0.000 0.970 156 Q CA 1.001 56.777 55.803 -0.044 0.000 0.865 156 Q CB -0.675 28.026 28.738 -0.061 0.000 0.922 156 Q HN 0.297 nan 8.270 nan 0.000 0.445 157 V N 0.928 120.728 119.914 -0.189 0.000 2.490 157 V HA -0.222 3.898 4.120 -0.000 0.000 0.250 157 V C 2.081 178.113 176.094 -0.103 0.000 1.061 157 V CA 2.117 64.284 62.300 -0.222 0.000 1.064 157 V CB -0.425 31.232 31.823 -0.276 0.000 0.670 157 V HN 0.297 nan 8.190 nan 0.000 0.461 158 R N -0.465 119.900 120.500 -0.225 0.000 2.175 158 R HA 0.061 4.401 4.340 -0.000 0.000 0.202 158 R C 1.651 177.932 176.300 -0.032 0.000 1.018 158 R CA 0.771 56.702 56.100 -0.283 0.000 1.029 158 R CB -0.108 29.600 30.300 -0.987 0.000 0.959 158 R HN 0.440 nan 8.270 nan 0.000 0.480 159 D N -1.177 119.258 120.400 0.059 0.000 2.367 159 D HA 0.095 4.735 4.640 -0.000 0.000 0.207 159 D C 0.026 176.369 176.300 0.072 0.000 1.034 159 D CA 0.299 54.379 54.000 0.133 0.000 0.861 159 D CB 0.302 41.217 40.800 0.191 0.000 0.943 159 D HN 0.090 nan 8.370 nan 0.000 0.515 160 c N 0.933 119.546 118.600 0.022 0.000 2.345 160 c HA 0.465 5.035 4.570 -0.000 0.000 0.370 160 c C 0.751 174.827 174.090 -0.024 0.000 1.209 160 c CA -0.989 55.338 56.329 -0.004 0.000 2.133 160 c CB 1.297 43.785 42.510 -0.035 0.000 2.293 160 c HN 0.076 nan 8.230 nan 0.000 0.544 161 R N 1.136 121.614 120.500 -0.036 0.000 2.347 161 R HA 0.280 4.619 4.340 -0.000 0.000 0.304 161 R C -0.574 175.651 176.300 -0.125 0.000 1.072 161 R CA -0.460 55.602 56.100 -0.064 0.000 0.980 161 R CB 0.213 30.480 30.300 -0.054 0.000 0.986 161 R HN 0.484 nan 8.270 nan 0.000 0.448 162 L N 4.786 125.888 121.223 -0.201 0.000 2.407 162 L HA -0.007 4.332 4.340 -0.000 0.000 0.282 162 L C 0.313 177.051 176.870 -0.221 0.000 1.110 162 L CA 0.760 55.434 54.840 -0.276 0.000 0.863 162 L CB 0.124 41.882 42.059 -0.502 0.000 1.207 162 L HN 0.936 nan 8.230 nan 0.000 0.454 163 T N 1.594 116.059 114.554 -0.148 0.000 3.795 163 T HA -0.179 4.171 4.350 -0.000 0.000 0.370 163 T C 1.119 175.735 174.700 -0.139 0.000 0.761 163 T CA 1.112 63.132 62.100 -0.133 0.000 1.923 163 T CB -2.427 66.350 68.868 -0.153 0.000 1.795 163 T HN 2.288 nan 8.240 nan 0.000 0.762 164 G N -1.100 107.631 108.800 -0.116 0.000 2.225 164 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.254 164 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.254 164 G C 0.043 174.886 174.900 -0.094 0.000 0.988 164 G CA -0.114 44.929 45.100 -0.095 0.000 0.625 164 G HN 0.968 nan 8.290 nan 0.000 0.527 165 L N 1.773 122.909 121.223 -0.144 0.000 2.500 165 L HA 0.341 4.681 4.340 -0.000 0.000 0.272 165 L C 1.373 178.223 176.870 -0.034 0.000 1.149 165 L CA -0.098 54.656 54.840 -0.143 0.000 0.897 165 L CB 0.234 42.044 42.059 -0.415 0.000 1.178 165 L HN 0.252 nan 8.230 nan 0.000 0.473 166 L N 3.821 125.059 121.223 0.026 0.000 2.628 166 L HA -0.098 4.241 4.340 -0.000 0.000 0.274 166 L C 0.409 177.430 176.870 0.250 0.000 1.209 166 L CA 0.266 55.147 54.840 0.067 0.000 0.930 166 L CB -0.132 41.873 42.059 -0.089 0.000 1.183 166 L HN 0.556 nan 8.230 nan 0.000 0.492 167 D N 3.797 124.346 120.400 0.248 0.000 2.295 167 D HA 0.347 4.987 4.640 -0.000 0.000 0.248 167 D C -0.288 176.136 176.300 0.207 0.000 1.154 167 D CA -0.263 53.863 54.000 0.210 0.000 0.857 167 D CB 0.861 41.737 40.800 0.127 0.000 1.117 167 D HN 0.248 nan 8.370 nan 0.000 0.468 168 L N 2.368 123.594 121.223 0.005 0.000 2.397 168 L HA 0.352 4.691 4.340 -0.000 0.000 0.271 168 L C 0.600 177.388 176.870 -0.135 0.000 1.148 168 L CA -0.772 53.892 54.840 -0.294 0.000 0.825 168 L CB 1.033 42.867 42.059 -0.376 0.000 1.117 168 L HN 0.474 nan 8.230 nan 0.000 0.456 169 A N 5.107 127.824 122.820 -0.172 0.000 2.915 169 A HA 0.287 4.607 4.320 -0.000 0.000 0.292 169 A C 1.008 178.579 177.584 -0.021 0.000 1.632 169 A CA -0.350 51.668 52.037 -0.032 0.000 1.337 169 A CB -0.492 18.508 19.000 0.000 0.000 1.111 169 A HN 0.829 nan 8.150 nan 0.000 0.569 170 L N 1.086 122.319 121.223 0.017 0.000 2.633 170 L HA -0.089 4.251 4.340 -0.000 0.000 0.235 170 L C 2.429 179.325 176.870 0.044 0.000 1.163 170 L CA 0.933 55.789 54.840 0.028 0.000 0.859 170 L CB -0.218 41.879 42.059 0.064 0.000 0.973 170 L HN 0.881 nan 8.230 nan 0.000 0.451 171 E N 0.953 121.179 120.200 0.044 0.000 2.385 171 E HA -0.053 4.296 4.350 -0.000 0.000 0.194 171 E C 0.346 176.960 176.600 0.024 0.000 1.013 171 E CA 0.076 56.490 56.400 0.023 0.000 0.866 171 E CB 0.198 29.897 29.700 -0.002 0.000 0.832 171 E HN 0.349 nan 8.360 nan 0.000 0.500 172 K N 1.693 122.117 120.400 0.040 0.000 2.322 172 K HA 0.019 4.339 4.320 -0.000 0.000 0.283 172 K C 0.167 176.809 176.600 0.071 0.000 1.042 172 K CA 0.173 56.500 56.287 0.067 0.000 0.958 172 K CB 1.088 33.651 32.500 0.106 0.000 0.984 172 K HN -0.050 nan 8.250 nan 0.000 0.473 173 D N 2.018 122.462 120.400 0.074 0.000 2.149 173 D HA -0.238 4.402 4.640 -0.000 0.000 0.198 173 D C 1.496 177.848 176.300 0.087 0.000 0.990 173 D CA 1.374 55.411 54.000 0.062 0.000 0.839 173 D CB 0.051 40.886 40.800 0.057 0.000 0.948 173 D HN 0.619 nan 8.370 nan 0.000 0.460 174 Y N 0.355 120.676 120.300 0.035 0.000 2.128 174 Y HA -0.192 4.358 4.550 -0.001 0.000 0.284 174 Y C 2.048 178.004 175.900 0.092 0.000 1.154 174 Y CA 1.418 59.554 58.100 0.059 0.000 1.149 174 Y CB -0.506 37.999 38.460 0.075 0.000 0.976 174 Y HN -0.072 nan 8.280 nan 0.000 0.505 175 V N 0.666 120.602 119.914 0.038 0.000 2.358 175 V HA -0.274 3.845 4.120 -0.000 0.000 0.246 175 V C 2.396 178.452 176.094 -0.063 0.000 1.047 175 V CA 2.179 64.475 62.300 -0.006 0.000 1.035 175 V CB -0.615 31.205 31.823 -0.004 0.000 0.658 175 V HN 0.315 nan 8.190 nan 0.000 0.452 176 R N 0.011 120.482 120.500 -0.049 0.000 2.096 176 R HA -0.123 4.216 4.340 -0.000 0.000 0.235 176 R C 2.529 178.767 176.300 -0.103 0.000 1.127 176 R CA 1.719 57.782 56.100 -0.062 0.000 0.968 176 R CB -0.388 29.893 30.300 -0.032 0.000 0.861 176 R HN 0.451 nan 8.270 nan 0.000 0.440 177 S N 0.352 115.979 115.700 -0.123 0.000 2.406 177 S HA -0.018 4.451 4.470 -0.000 0.000 0.228 177 S C 1.569 176.049 174.600 -0.200 0.000 1.020 177 S CA 0.797 58.914 58.200 -0.138 0.000 0.965 177 S CB 0.096 63.235 63.200 -0.103 0.000 0.798 177 S HN 0.141 nan 8.310 nan 0.000 0.488 178 K N 1.558 121.786 120.400 -0.286 0.000 2.148 178 K HA 0.172 4.491 4.320 -0.000 0.000 0.204 178 K C 1.781 178.223 176.600 -0.264 0.000 1.050 178 K CA 0.803 56.919 56.287 -0.285 0.000 0.942 178 K CB -0.544 31.740 32.500 -0.360 0.000 0.724 178 K HN 0.396 nan 8.250 nan 0.000 0.446 179 I N 0.591 121.023 120.570 -0.229 0.000 2.353 179 I HA -0.186 3.983 4.170 -0.000 0.000 0.248 179 I C 2.227 178.182 176.117 -0.271 0.000 1.119 179 I CA 0.872 61.992 61.300 -0.300 0.000 1.417 179 I CB -0.228 37.663 38.000 -0.182 0.000 1.078 179 I HN 0.001 nan 8.210 nan 0.000 0.421 180 A N 0.160 122.846 122.820 -0.223 0.000 1.930 180 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 180 A C 2.292 179.741 177.584 -0.224 0.000 1.175 180 A CA 1.623 53.523 52.037 -0.227 0.000 0.627 180 A CB -0.561 18.339 19.000 -0.168 0.000 0.815 180 A HN 0.462 nan 8.150 nan 0.000 0.443 181 E N -1.383 118.710 120.200 -0.179 0.000 2.118 181 E HA -0.253 4.097 4.350 -0.000 0.000 0.195 181 E C 1.812 178.353 176.600 -0.098 0.000 0.992 181 E CA 1.606 57.928 56.400 -0.130 0.000 0.804 181 E CB -0.309 29.327 29.700 -0.107 0.000 0.741 181 E HN 0.736 nan 8.360 nan 0.000 0.458 182 Y N 0.703 120.818 120.300 -0.307 0.000 2.163 182 Y HA -0.134 4.416 4.550 -0.000 0.000 0.288 182 Y C 2.031 177.815 175.900 -0.192 0.000 1.136 182 Y CA 1.790 59.711 58.100 -0.299 0.000 1.147 182 Y CB -0.318 37.736 38.460 -0.677 0.000 0.987 182 Y HN 0.001 nan 8.280 nan 0.000 0.509 183 M N 0.081 119.353 119.600 -0.546 0.000 2.175 183 M HA -0.189 4.291 4.480 -0.000 0.000 0.264 183 M C 1.678 177.809 176.300 -0.281 0.000 1.063 183 M CA 1.454 56.379 55.300 -0.625 0.000 1.119 183 M CB -0.338 31.784 32.600 -0.797 0.000 1.377 183 M HN 0.213 nan 8.290 nan 0.000 0.415 184 N N -0.426 118.101 118.700 -0.288 0.000 2.309 184 N HA -0.165 4.575 4.740 -0.000 0.000 0.182 184 N C 1.553 176.987 175.510 -0.127 0.000 1.018 184 N CA 1.161 54.006 53.050 -0.342 0.000 0.876 184 N CB -0.490 37.603 38.487 -0.657 0.000 0.972 184 N HN 0.416 nan 8.380 nan 0.000 0.434 185 H N 0.763 119.739 119.070 -0.157 0.000 2.353 185 H HA 0.095 4.651 4.556 -0.000 0.000 0.300 185 H C 1.953 177.262 175.328 -0.033 0.000 1.090 185 H CA 1.328 57.340 56.048 -0.060 0.000 1.327 185 H CB -0.239 29.501 29.762 -0.037 0.000 1.383 185 H HN 0.099 nan 8.280 nan 0.000 0.508 186 L N -0.540 120.604 121.223 -0.132 0.000 2.072 186 L HA -0.086 4.253 4.340 -0.000 0.000 0.205 186 L C 2.487 179.321 176.870 -0.061 0.000 1.079 186 L CA 0.960 55.728 54.840 -0.120 0.000 0.752 186 L CB -0.292 41.716 42.059 -0.086 0.000 0.906 186 L HN 0.297 nan 8.230 nan 0.000 0.436 187 I N 0.095 120.660 120.570 -0.009 0.000 2.179 187 I HA -0.297 3.873 4.170 -0.000 0.000 0.242 187 I C 1.899 178.033 176.117 0.028 0.000 1.088 187 I CA 1.281 62.574 61.300 -0.013 0.000 1.357 187 I CB -0.348 37.665 38.000 0.022 0.000 1.051 187 I HN 0.270 nan 8.210 nan 0.000 0.409 188 D N 0.674 121.107 120.400 0.055 0.000 2.264 188 D HA -0.079 4.561 4.640 -0.000 0.000 0.208 188 D C 2.138 178.493 176.300 0.092 0.000 0.966 188 D CA 1.034 55.101 54.000 0.110 0.000 0.864 188 D CB -0.056 40.828 40.800 0.141 0.000 0.933 188 D HN 0.371 nan 8.370 nan 0.000 0.499 189 I N -0.609 119.967 120.570 0.009 0.000 2.500 189 I HA -0.028 4.142 4.170 -0.000 0.000 0.252 189 I C 1.731 177.890 176.117 0.069 0.000 1.142 189 I CA 1.097 62.404 61.300 0.013 0.000 1.451 189 I CB 0.257 38.220 38.000 -0.060 0.000 1.093 189 I HN 0.170 nan 8.210 nan 0.000 0.430 190 G N 0.310 109.135 108.800 0.042 0.000 2.613 190 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.199 190 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.199 190 G C 0.377 175.202 174.900 -0.125 0.000 0.991 190 G CA -0.043 45.061 45.100 0.007 0.000 0.756 190 G HN 0.181 nan 8.290 nan 0.000 0.515 191 V N -0.144 119.640 119.914 -0.217 0.000 2.872 191 V HA 0.658 4.777 4.120 -0.000 0.000 0.307 191 V C 1.277 177.107 176.094 -0.441 0.000 1.072 191 V CA 1.102 63.178 62.300 -0.374 0.000 1.148 191 V CB 1.446 33.001 31.823 -0.447 0.000 0.954 191 V HN 1.356 nan 8.190 nan 0.000 0.490 192 A N 2.783 125.271 122.820 -0.554 0.000 2.252 192 A HA 0.777 5.097 4.320 -0.000 0.000 0.213 192 A C 1.125 178.516 177.584 -0.323 0.000 1.188 192 A CA 0.617 52.338 52.037 -0.526 0.000 0.863 192 A CB -0.349 18.410 19.000 -0.402 0.000 0.893 192 A HN 2.040 nan 8.150 nan 0.000 0.495 193 G N -1.873 106.662 108.800 -0.441 0.000 2.430 193 G HA2 0.499 4.459 3.960 -0.000 0.000 0.300 193 G HA3 0.499 4.459 3.960 -0.000 0.000 0.300 193 G C -1.636 172.885 174.900 -0.631 0.000 1.330 193 G CA -0.659 44.323 45.100 -0.196 0.000 0.813 193 G HN 0.173 nan 8.290 nan 0.000 0.487 194 F N -0.327 119.530 119.950 -0.156 0.000 2.601 194 F HA 0.724 5.251 4.527 -0.000 0.000 0.309 194 F C 0.340 175.678 175.800 -0.771 0.000 1.089 194 F CA -0.677 57.130 58.000 -0.322 0.000 0.940 194 F CB 2.695 41.539 39.000 -0.259 0.000 1.273 194 F HN 0.732 nan 8.300 nan 0.000 0.450 195 A N 3.370 125.861 122.820 -0.548 0.000 2.280 195 A HA 0.676 4.996 4.320 -0.000 0.000 0.320 195 A C -0.832 176.595 177.584 -0.262 0.000 1.366 195 A CA -0.527 51.030 52.037 -0.800 0.000 0.938 195 A CB -0.064 18.609 19.000 -0.546 0.000 1.157 195 A HN 0.760 nan 8.150 nan 0.000 0.536 196 L N 2.908 124.000 121.223 -0.219 0.000 2.342 196 L HA 0.144 4.484 4.340 -0.000 0.000 0.285 196 L C 0.224 177.092 176.870 -0.003 0.000 1.095 196 L CA -0.488 54.303 54.840 -0.082 0.000 0.843 196 L CB 0.273 42.284 42.059 -0.080 0.000 1.201 196 L HN 0.769 nan 8.230 nan 0.000 0.445 197 D N 3.628 124.068 120.400 0.066 0.000 2.414 197 D HA 0.269 4.909 4.640 -0.000 0.000 0.242 197 D C 0.882 177.270 176.300 0.146 0.000 1.129 197 D CA 0.531 54.623 54.000 0.153 0.000 0.885 197 D CB 0.966 41.926 40.800 0.267 0.000 1.198 197 D HN 0.723 nan 8.370 nan 0.000 0.437 198 A N 2.761 125.690 122.820 0.181 0.000 2.704 198 A HA -0.243 4.077 4.320 -0.000 0.000 0.299 198 A C 1.812 179.486 177.584 0.150 0.000 1.507 198 A CA 1.171 53.361 52.037 0.254 0.000 0.776 198 A CB -2.107 17.112 19.000 0.366 0.000 1.027 198 A HN 0.449 nan 8.150 nan 0.000 0.475 199 S N -0.600 115.102 115.700 0.003 0.000 2.419 199 S HA -0.154 4.316 4.470 -0.000 0.000 0.233 199 S C 1.844 176.315 174.600 -0.214 0.000 1.016 199 S CA 1.463 59.598 58.200 -0.108 0.000 0.974 199 S CB -0.140 62.914 63.200 -0.244 0.000 0.786 199 S HN 0.857 nan 8.310 nan 0.000 0.492 200 K N 0.715 120.940 120.400 -0.292 0.000 2.280 200 K HA -0.124 4.196 4.320 -0.000 0.000 0.202 200 K C 0.851 177.225 176.600 -0.378 0.000 1.047 200 K CA 1.097 57.172 56.287 -0.353 0.000 0.942 200 K CB -0.116 32.130 32.500 -0.425 0.000 0.739 200 K HN 0.472 nan 8.250 nan 0.000 0.457 201 H N -0.344 118.711 119.070 -0.025 0.000 2.524 201 H HA 0.202 4.758 4.556 -0.001 0.000 0.280 201 H C 0.005 175.284 175.328 -0.082 0.000 1.018 201 H CA 0.250 56.264 56.048 -0.056 0.000 1.165 201 H CB 0.074 29.840 29.762 0.007 0.000 1.411 201 H HN 0.168 nan 8.280 nan 0.000 0.569 202 M N -0.316 119.288 119.600 0.008 0.000 2.530 202 M HA 0.199 4.678 4.480 -0.000 0.000 0.307 202 M C -1.033 175.270 176.300 0.005 0.000 1.161 202 M CA -0.857 54.462 55.300 0.032 0.000 0.903 202 M CB 2.403 35.078 32.600 0.124 0.000 1.711 202 M HN -0.003 nan 8.290 nan 0.000 0.451 203 W N 2.402 123.755 121.300 0.089 0.000 2.253 203 W HA 0.230 4.889 4.660 -0.000 0.000 0.322 203 W C -1.717 174.792 176.519 -0.015 0.000 1.342 203 W CA -0.937 56.419 57.345 0.019 0.000 1.218 203 W CB -0.146 29.311 29.460 -0.005 0.000 1.205 203 W HN 0.486 nan 8.180 nan 0.000 0.551 204 P HA -0.215 nan 4.420 nan 0.000 0.217 204 P C 1.658 178.982 177.300 0.040 0.000 1.151 204 P CA 2.381 65.409 63.100 -0.120 0.000 0.849 204 P CB 0.108 31.561 31.700 -0.411 0.000 0.787 205 G N -0.833 108.018 108.800 0.085 0.000 2.448 205 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.218 205 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.218 205 G C 1.206 176.146 174.900 0.067 0.000 1.135 205 G CA 0.506 45.639 45.100 0.055 0.000 0.784 205 G HN 0.170 nan 8.290 nan 0.000 0.543 206 D N 0.637 121.113 120.400 0.127 0.000 2.149 206 D HA -0.020 4.620 4.640 -0.000 0.000 0.201 206 D C 2.525 178.869 176.300 0.073 0.000 0.972 206 D CA 0.296 54.359 54.000 0.105 0.000 0.835 206 D CB -0.046 40.859 40.800 0.174 0.000 0.966 206 D HN 0.340 nan 8.370 nan 0.000 0.476 207 I N 0.707 121.334 120.570 0.095 0.000 2.179 207 I HA -0.242 3.928 4.170 -0.000 0.000 0.242 207 I C 2.376 178.512 176.117 0.031 0.000 1.088 207 I CA 0.876 62.215 61.300 0.065 0.000 1.357 207 I CB -0.110 37.962 38.000 0.120 0.000 1.051 207 I HN -0.116 nan 8.210 nan 0.000 0.409 208 K N 1.652 122.076 120.400 0.041 0.000 2.032 208 K HA -0.159 4.161 4.320 -0.000 0.000 0.209 208 K C 2.088 178.691 176.600 0.005 0.000 1.048 208 K CA 2.029 58.330 56.287 0.023 0.000 0.927 208 K CB -0.620 31.897 32.500 0.029 0.000 0.712 208 K HN 0.313 nan 8.250 nan 0.000 0.441 209 A N 0.693 123.518 122.820 0.007 0.000 1.940 209 A HA -0.124 4.195 4.320 -0.000 0.000 0.219 209 A C 2.418 179.989 177.584 -0.020 0.000 1.176 209 A CA 1.612 53.647 52.037 -0.004 0.000 0.631 209 A CB -0.498 18.502 19.000 0.001 0.000 0.814 209 A HN 0.345 nan 8.150 nan 0.000 0.446 210 I N -0.503 120.049 120.570 -0.030 0.000 2.286 210 I HA -0.186 3.984 4.170 -0.000 0.000 0.245 210 I C 2.121 178.188 176.117 -0.083 0.000 1.104 210 I CA 0.860 62.121 61.300 -0.066 0.000 1.397 210 I CB -0.239 37.711 38.000 -0.083 0.000 1.072 210 I HN 0.258 nan 8.210 nan 0.000 0.417 211 L N 0.255 121.437 121.223 -0.068 0.000 2.265 211 L HA -0.201 4.138 4.340 -0.000 0.000 0.215 211 L C 1.572 178.414 176.870 -0.046 0.000 1.117 211 L CA 0.871 55.669 54.840 -0.070 0.000 0.782 211 L CB -0.621 41.407 42.059 -0.052 0.000 0.914 211 L HN 0.260 nan 8.230 nan 0.000 0.441 212 D N 0.243 120.624 120.400 -0.031 0.000 2.347 212 D HA -0.076 4.564 4.640 -0.000 0.000 0.215 212 D C 1.717 178.011 176.300 -0.011 0.000 0.976 212 D CA 0.881 54.873 54.000 -0.015 0.000 0.884 212 D CB 0.195 40.991 40.800 -0.007 0.000 0.915 212 D HN 0.318 nan 8.370 nan 0.000 0.526 213 K N -0.291 120.091 120.400 -0.030 0.000 2.374 213 K HA 0.105 4.425 4.320 -0.000 0.000 0.196 213 K C 0.006 176.588 176.600 -0.031 0.000 1.023 213 K CA -0.358 55.915 56.287 -0.023 0.000 1.103 213 K CB 0.875 33.346 32.500 -0.048 0.000 0.848 213 K HN -0.060 nan 8.250 nan 0.000 0.528 214 L N 1.523 122.717 121.223 -0.049 0.000 2.395 214 L HA 0.155 4.495 4.340 -0.000 0.000 0.269 214 L C 0.493 177.399 176.870 0.061 0.000 1.133 214 L CA -0.085 54.711 54.840 -0.073 0.000 0.812 214 L CB 0.362 42.372 42.059 -0.082 0.000 1.125 214 L HN 0.147 nan 8.230 nan 0.000 0.452 215 H N 0.956 120.015 119.070 -0.018 0.000 2.597 215 H HA 0.212 4.767 4.556 -0.000 0.000 0.370 215 H C -0.054 175.264 175.328 -0.017 0.000 1.281 215 H CA -0.704 55.338 56.048 -0.011 0.000 1.422 215 H CB 0.673 30.434 29.762 -0.001 0.000 1.524 215 H HN 0.591 nan 8.280 nan 0.000 0.607 216 N N -0.033 118.740 118.700 0.122 0.000 2.381 216 N HA 0.123 4.863 4.740 -0.000 0.000 0.254 216 N C -0.365 175.155 175.510 0.018 0.000 1.264 216 N CA -0.637 52.437 53.050 0.039 0.000 0.942 216 N CB 0.762 39.263 38.487 0.023 0.000 1.190 216 N HN 0.193 nan 8.380 nan 0.000 0.495 217 L N 0.981 122.156 121.223 -0.081 0.000 2.482 217 L HA 0.021 4.361 4.340 -0.000 0.000 0.273 217 L C 0.739 177.649 176.870 0.067 0.000 1.228 217 L CA -0.082 54.648 54.840 -0.184 0.000 0.827 217 L CB -0.006 41.612 42.059 -0.735 0.000 1.099 217 L HN 0.595 nan 8.230 nan 0.000 0.494 218 N N 0.050 118.877 118.700 0.211 0.000 2.374 218 N HA -0.090 4.649 4.740 -0.000 0.000 0.269 218 N C 1.030 176.746 175.510 0.343 0.000 1.310 218 N CA 0.147 53.384 53.050 0.311 0.000 0.877 218 N CB 0.616 39.373 38.487 0.449 0.000 1.096 218 N HN 0.608 nan 8.380 nan 0.000 0.484 219 S N 2.350 118.145 115.700 0.158 0.000 2.595 219 S HA -0.059 4.411 4.470 -0.000 0.000 0.235 219 S C 1.112 175.714 174.600 0.004 0.000 0.974 219 S CA 0.268 58.527 58.200 0.097 0.000 0.942 219 S CB -0.056 63.165 63.200 0.035 0.000 0.766 219 S HN 0.620 nan 8.310 nan 0.000 0.536 220 N N -0.027 118.624 118.700 -0.082 0.000 2.446 220 N HA 0.065 4.805 4.740 -0.000 0.000 0.179 220 N C 0.514 175.728 175.510 -0.493 0.000 1.054 220 N CA 0.774 53.597 53.050 -0.379 0.000 0.905 220 N CB 0.007 38.078 38.487 -0.693 0.000 0.973 220 N HN 0.618 nan 8.380 nan 0.000 0.448 221 W N -0.642 120.595 121.300 -0.105 0.000 2.782 221 W HA 0.289 4.949 4.660 -0.000 0.000 0.268 221 W C -0.263 175.928 176.519 -0.548 0.000 1.043 221 W CA -0.159 56.953 57.345 -0.388 0.000 1.387 221 W CB 0.241 29.314 29.460 -0.645 0.000 0.904 221 W HN -0.191 nan 8.180 nan 0.000 0.625 222 F N 1.044 121.099 119.950 0.175 0.000 2.538 222 F HA 0.494 5.020 4.527 -0.000 0.000 0.325 222 F C -1.979 173.851 175.800 0.050 0.000 1.066 222 F CA -2.691 55.367 58.000 0.096 0.000 0.946 222 F CB 0.140 39.189 39.000 0.081 0.000 1.199 222 F HN -0.455 nan 8.300 nan 0.000 0.473 223 P HA 0.173 nan 4.420 nan 0.000 0.269 223 P C -0.770 176.597 177.300 0.112 0.000 1.209 223 P CA -0.381 62.792 63.100 0.122 0.000 0.776 223 P CB 0.438 32.195 31.700 0.095 0.000 0.876 224 A N 2.364 125.225 122.820 0.069 0.000 2.561 224 A HA 0.394 4.714 4.320 -0.000 0.000 0.234 224 A C 1.519 179.130 177.584 0.045 0.000 1.055 224 A CA 0.780 52.847 52.037 0.051 0.000 0.756 224 A CB -1.370 17.647 19.000 0.029 0.000 0.986 224 A HN 0.922 nan 8.150 nan 0.000 0.505 225 G N 1.258 110.078 108.800 0.035 0.000 2.159 225 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.256 225 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.256 225 G C 0.461 175.375 174.900 0.024 0.000 0.977 225 G CA 0.395 45.511 45.100 0.026 0.000 0.652 225 G HN 1.196 nan 8.290 nan 0.000 0.531 226 S N 1.286 117.003 115.700 0.028 0.000 2.510 226 S HA 0.423 4.893 4.470 -0.000 0.000 0.279 226 S C 0.565 175.140 174.600 -0.042 0.000 1.284 226 S CA 0.062 58.263 58.200 0.001 0.000 1.059 226 S CB 0.861 64.066 63.200 0.007 0.000 0.901 226 S HN 0.395 nan 8.310 nan 0.000 0.491 227 K N 3.541 123.920 120.400 -0.036 0.000 2.123 227 K HA 0.390 4.710 4.320 -0.000 0.000 0.259 227 K C -2.683 173.889 176.600 -0.047 0.000 0.960 227 K CA -2.284 53.981 56.287 -0.035 0.000 0.872 227 K CB 0.910 33.397 32.500 -0.022 0.000 1.079 227 K HN 0.272 nan 8.250 nan 0.000 0.440 228 P HA -0.052 nan 4.420 nan 0.000 0.268 228 P C -0.536 176.826 177.300 0.103 0.000 1.204 228 P CA -0.175 62.925 63.100 0.001 0.000 0.768 228 P CB 0.184 31.935 31.700 0.085 0.000 0.842 229 F N 4.953 124.889 119.950 -0.024 0.000 2.504 229 F HA 0.237 4.763 4.527 -0.000 0.000 0.369 229 F C -0.431 175.407 175.800 0.064 0.000 1.082 229 F CA -0.474 57.538 58.000 0.021 0.000 1.216 229 F CB -0.170 38.889 39.000 0.098 0.000 1.108 229 F HN 0.117 nan 8.300 nan 0.000 0.554 230 I N 8.826 129.262 120.570 -0.222 0.000 2.418 230 I HA 0.192 4.362 4.170 -0.000 0.000 0.287 230 I C -1.238 174.662 176.117 -0.362 0.000 1.008 230 I CA -0.763 60.347 61.300 -0.317 0.000 1.104 230 I CB 1.223 39.145 38.000 -0.131 0.000 1.264 230 I HN 0.556 nan 8.210 nan 0.000 0.438 231 Y N 3.248 123.235 120.300 -0.522 0.000 2.326 231 Y HA 0.684 5.234 4.550 -0.001 0.000 0.329 231 Y C -0.489 175.323 175.900 -0.147 0.000 0.973 231 Y CA -1.242 56.657 58.100 -0.334 0.000 1.162 231 Y CB 0.777 38.985 38.460 -0.420 0.000 1.147 231 Y HN 0.473 nan 8.280 nan 0.000 0.456 232 Q N 2.661 122.487 119.800 0.045 0.000 2.274 232 Q HA 0.178 4.518 4.340 -0.000 0.000 0.256 232 Q C -0.480 175.544 176.000 0.040 0.000 0.927 232 Q CA -0.588 55.211 55.803 -0.008 0.000 0.939 232 Q CB 1.719 30.434 28.738 -0.038 0.000 1.201 232 Q HN 0.710 nan 8.270 nan 0.000 0.426 233 E N 3.288 123.515 120.200 0.045 0.000 1.932 233 E HA 0.146 4.495 4.350 -0.000 0.000 0.275 233 E C -1.292 175.343 176.600 0.058 0.000 1.159 233 E CA -0.206 56.284 56.400 0.150 0.000 0.905 233 E CB 0.347 30.154 29.700 0.179 0.000 1.059 233 E HN 0.317 nan 8.360 nan 0.000 0.400 234 V N 6.839 126.792 119.914 0.064 0.000 2.407 234 V HA 0.301 4.421 4.120 -0.000 0.000 0.291 234 V C 0.152 176.255 176.094 0.015 0.000 1.018 234 V CA -0.691 61.554 62.300 -0.091 0.000 0.842 234 V CB 1.450 33.115 31.823 -0.263 0.000 0.996 234 V HN 0.562 nan 8.190 nan 0.000 0.426 235 I N 4.385 124.849 120.570 -0.176 0.000 2.278 235 I HA 0.280 4.449 4.170 -0.000 0.000 0.296 235 I C -0.244 175.781 176.117 -0.153 0.000 1.121 235 I CA 0.292 61.395 61.300 -0.328 0.000 1.267 235 I CB 0.493 38.125 38.000 -0.613 0.000 1.447 235 I HN 0.569 nan 8.210 nan 0.000 0.509 236 D N 7.450 127.834 120.400 -0.025 0.000 2.446 236 D HA 0.275 4.915 4.640 -0.000 0.000 0.251 236 D C 0.123 176.439 176.300 0.026 0.000 1.137 236 D CA -0.350 53.649 54.000 -0.002 0.000 0.890 236 D CB 0.924 41.744 40.800 0.034 0.000 1.071 236 D HN 0.392 nan 8.370 nan 0.000 0.528 237 L N 2.784 124.006 121.223 -0.002 0.000 2.685 237 L HA 0.470 4.810 4.340 -0.000 0.000 0.233 237 L C 1.146 178.032 176.870 0.027 0.000 1.173 237 L CA -0.094 54.759 54.840 0.023 0.000 0.961 237 L CB -0.461 41.602 42.059 0.007 0.000 1.217 237 L HN 0.611 nan 8.230 nan 0.000 0.478 238 G N -0.484 108.330 108.800 0.023 0.000 2.758 238 G HA2 0.098 4.057 3.960 -0.000 0.000 0.686 238 G HA3 0.098 4.057 3.960 -0.000 0.000 0.686 238 G C 0.570 175.476 174.900 0.009 0.000 1.389 238 G CA -0.368 44.746 45.100 0.022 0.000 0.845 238 G HN 0.550 nan 8.290 nan 0.000 0.572 239 G N -0.709 108.097 108.800 0.010 0.000 2.179 239 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.260 239 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.260 239 G C 0.286 175.192 174.900 0.011 0.000 0.977 239 G CA 1.606 46.710 45.100 0.007 0.000 0.641 239 G HN 1.186 nan 8.290 nan 0.000 0.533 240 E N 0.086 120.293 120.200 0.012 0.000 2.249 240 E HA 0.470 4.820 4.350 -0.000 0.000 0.263 240 E C -1.244 175.369 176.600 0.022 0.000 0.950 240 E CA -1.601 54.814 56.400 0.024 0.000 0.827 240 E CB 1.829 31.545 29.700 0.027 0.000 1.220 240 E HN 0.065 nan 8.360 nan 0.000 0.411 241 P HA -0.015 nan 4.420 nan 0.000 0.221 241 P C 0.177 177.484 177.300 0.012 0.000 1.150 241 P CA 0.944 64.055 63.100 0.018 0.000 0.800 241 P CB 0.348 32.060 31.700 0.019 0.000 0.787 242 I N 0.448 121.025 120.570 0.013 0.000 2.395 242 I HA 0.131 4.301 4.170 -0.000 0.000 0.289 242 I C 0.523 176.662 176.117 0.035 0.000 1.023 242 I CA -0.363 60.949 61.300 0.020 0.000 1.350 242 I CB 0.779 38.788 38.000 0.015 0.000 1.409 242 I HN -0.245 nan 8.210 nan 0.000 0.507 243 K N 3.479 123.904 120.400 0.042 0.000 2.259 243 K HA 0.315 4.635 4.320 -0.000 0.000 0.249 243 K C 0.791 177.437 176.600 0.076 0.000 0.942 243 K CA -0.577 55.726 56.287 0.026 0.000 0.816 243 K CB 1.747 34.231 32.500 -0.026 0.000 1.155 243 K HN 0.610 nan 8.250 nan 0.000 0.428 244 S N -0.333 115.400 115.700 0.054 0.000 2.474 244 S HA -0.170 4.299 4.470 -0.000 0.000 0.235 244 S C 1.687 176.224 174.600 -0.106 0.000 0.997 244 S CA 1.219 59.480 58.200 0.102 0.000 0.949 244 S CB -0.416 62.860 63.200 0.128 0.000 0.766 244 S HN 0.634 nan 8.310 nan 0.000 0.517 245 S N 1.857 117.282 115.700 -0.458 0.000 2.474 245 S HA -0.075 4.395 4.470 -0.000 0.000 0.235 245 S C 1.095 175.261 174.600 -0.722 0.000 0.997 245 S CA 0.814 58.235 58.200 -1.298 0.000 0.949 245 S CB -0.501 62.215 63.200 -0.808 0.000 0.766 245 S HN 0.408 nan 8.310 nan 0.000 0.517 246 D N 0.592 120.821 120.400 -0.285 0.000 2.350 246 D HA -0.003 4.636 4.640 -0.000 0.000 0.216 246 D C 0.444 176.573 176.300 -0.284 0.000 0.968 246 D CA 0.862 54.712 54.000 -0.250 0.000 0.894 246 D CB -0.238 40.394 40.800 -0.280 0.000 0.909 246 D HN 0.614 nan 8.370 nan 0.000 0.520 247 Y N -1.065 119.204 120.300 -0.051 0.000 2.507 247 Y HA 0.131 4.680 4.550 -0.001 0.000 0.254 247 Y C 1.459 177.528 175.900 0.282 0.000 1.171 247 Y CA -0.484 57.676 58.100 0.101 0.000 1.238 247 Y CB 0.031 38.554 38.460 0.104 0.000 1.148 247 Y HN -0.176 nan 8.280 nan 0.000 0.525 248 F N 0.059 120.140 119.950 0.219 0.000 2.202 248 F HA -0.105 4.422 4.527 -0.000 0.000 0.301 248 F C 2.311 178.272 175.800 0.268 0.000 1.082 248 F CA 1.184 59.314 58.000 0.217 0.000 1.313 248 F CB -1.204 37.875 39.000 0.132 0.000 1.024 248 F HN 0.127 nan 8.300 nan 0.000 0.495 249 G N -0.801 108.226 108.800 0.378 0.000 2.679 249 G HA2 -0.185 3.774 3.960 -0.000 0.000 0.212 249 G HA3 -0.185 3.774 3.960 -0.000 0.000 0.212 249 G C 1.476 176.511 174.900 0.224 0.000 1.137 249 G CA 0.450 45.722 45.100 0.287 0.000 0.787 249 G HN 0.263 nan 8.290 nan 0.000 0.534 250 N N 0.027 118.862 118.700 0.225 0.000 2.414 250 N HA 0.255 4.995 4.740 -0.000 0.000 0.177 250 N C 1.123 176.636 175.510 0.005 0.000 1.062 250 N CA 1.001 54.116 53.050 0.108 0.000 0.890 250 N CB 1.190 39.766 38.487 0.149 0.000 1.070 250 N HN 0.421 nan 8.380 nan 0.000 0.454 251 G N -0.247 108.636 108.800 0.139 0.000 2.368 251 G HA2 0.097 4.056 3.960 -0.000 0.000 0.269 251 G HA3 0.097 4.056 3.960 -0.000 0.000 0.269 251 G C -1.276 173.833 174.900 0.348 0.000 1.291 251 G CA -0.856 44.271 45.100 0.045 0.000 0.903 251 G HN -0.089 nan 8.290 nan 0.000 0.483 252 R N -0.793 119.868 120.500 0.270 0.000 2.726 252 R HA 0.569 4.909 4.340 -0.000 0.000 0.272 252 R C 0.025 176.459 176.300 0.224 0.000 1.097 252 R CA 0.182 56.428 56.100 0.242 0.000 1.198 252 R CB 1.141 31.565 30.300 0.205 0.000 1.114 252 R HN 1.172 nan 8.270 nan 0.000 0.550 253 V N -2.701 117.347 119.914 0.222 0.000 2.925 253 V HA 0.386 4.506 4.120 -0.000 0.000 0.311 253 V C 0.071 176.285 176.094 0.200 0.000 1.104 253 V CA -1.130 61.303 62.300 0.222 0.000 0.954 253 V CB 1.761 33.757 31.823 0.287 0.000 1.022 253 V HN 0.904 nan 8.190 nan 0.000 0.427 254 T N -0.008 114.683 114.554 0.228 0.000 2.853 254 T HA 0.377 4.727 4.350 -0.000 0.000 0.298 254 T C -0.068 174.761 174.700 0.214 0.000 0.978 254 T CA 0.062 62.319 62.100 0.261 0.000 1.152 254 T CB 0.864 69.930 68.868 0.329 0.000 0.914 254 T HN 1.017 nan 8.240 nan 0.000 0.539 255 E N 2.423 122.640 120.200 0.030 0.000 1.986 255 E HA 0.300 4.650 4.350 -0.000 0.000 0.264 255 E C -0.409 175.999 176.600 -0.320 0.000 1.023 255 E CA -1.068 55.282 56.400 -0.085 0.000 0.834 255 E CB -0.537 29.093 29.700 -0.117 0.000 1.111 255 E HN 0.682 nan 8.360 nan 0.000 0.417 256 F N 2.503 122.365 119.950 -0.146 0.000 2.661 256 F HA 0.049 4.576 4.527 -0.000 0.000 0.298 256 F C 1.611 177.278 175.800 -0.223 0.000 1.137 256 F CA 0.628 58.532 58.000 -0.160 0.000 1.454 256 F CB 0.279 39.292 39.000 0.022 0.000 1.103 256 F HN 0.364 nan 8.300 nan 0.000 0.577 257 K N -1.204 119.104 120.400 -0.154 0.000 2.296 257 K HA -0.153 4.167 4.320 -0.000 0.000 0.200 257 K C 1.628 177.932 176.600 -0.493 0.000 1.048 257 K CA 0.685 56.828 56.287 -0.240 0.000 0.966 257 K CB -0.273 32.092 32.500 -0.226 0.000 0.754 257 K HN 0.229 nan 8.250 nan 0.000 0.466 258 Y N 1.180 120.949 120.300 -0.885 0.000 2.049 258 Y HA -0.214 4.336 4.550 -0.000 0.000 0.277 258 Y C 2.386 178.135 175.900 -0.252 0.000 1.143 258 Y CA 2.090 59.730 58.100 -0.767 0.000 1.115 258 Y CB -0.703 37.340 38.460 -0.696 0.000 0.975 258 Y HN 0.056 nan 8.280 nan 0.000 0.487 259 G N -0.721 108.001 108.800 -0.130 0.000 2.432 259 G HA2 -0.201 3.758 3.960 -0.000 0.000 0.219 259 G HA3 -0.201 3.758 3.960 -0.000 0.000 0.219 259 G C 1.722 176.586 174.900 -0.059 0.000 1.135 259 G CA 0.837 45.891 45.100 -0.076 0.000 0.767 259 G HN 0.619 nan 8.290 nan 0.000 0.550 260 A N 0.655 123.451 122.820 -0.039 0.000 1.898 260 A HA 0.075 4.395 4.320 -0.000 0.000 0.216 260 A C 2.370 179.961 177.584 0.011 0.000 1.181 260 A CA 1.717 53.760 52.037 0.009 0.000 0.620 260 A CB -0.200 18.834 19.000 0.056 0.000 0.819 260 A HN 0.174 nan 8.150 nan 0.000 0.442 261 K N -0.641 119.799 120.400 0.066 0.000 2.103 261 K HA 0.035 4.355 4.320 -0.000 0.000 0.204 261 K C 1.778 178.362 176.600 -0.027 0.000 1.052 261 K CA 0.700 57.089 56.287 0.170 0.000 0.945 261 K CB -0.792 31.984 32.500 0.459 0.000 0.722 261 K HN 0.398 nan 8.250 nan 0.000 0.443 262 L N 0.733 121.859 121.223 -0.163 0.000 2.093 262 L HA -0.032 4.308 4.340 -0.000 0.000 0.208 262 L C 2.009 178.649 176.870 -0.384 0.000 1.085 262 L CA 1.899 56.446 54.840 -0.489 0.000 0.755 262 L CB -0.994 40.751 42.059 -0.524 0.000 0.904 262 L HN 0.232 nan 8.230 nan 0.000 0.435 263 G N -1.802 106.840 108.800 -0.264 0.000 2.421 263 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.216 263 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.216 263 G C 1.541 176.180 174.900 -0.435 0.000 1.171 263 G CA 1.269 46.185 45.100 -0.307 0.000 0.775 263 G HN 0.488 nan 8.290 nan 0.000 0.543 264 T N -1.042 113.316 114.554 -0.327 0.000 2.915 264 T HA -0.026 4.323 4.350 -0.000 0.000 0.269 264 T C 2.257 176.838 174.700 -0.199 0.000 1.071 264 T CA 1.402 63.329 62.100 -0.289 0.000 1.132 264 T CB -0.230 68.654 68.868 0.028 0.000 0.878 264 T HN 0.014 nan 8.240 nan 0.000 0.479 265 V N 1.521 121.312 119.914 -0.205 0.000 2.323 265 V HA -0.024 4.095 4.120 -0.000 0.000 0.244 265 V C 2.718 178.631 176.094 -0.301 0.000 1.041 265 V CA 1.019 63.190 62.300 -0.214 0.000 1.025 265 V CB -0.503 31.125 31.823 -0.326 0.000 0.656 265 V HN 0.402 nan 8.190 nan 0.000 0.451 266 I N 0.199 120.537 120.570 -0.386 0.000 2.361 266 I HA -0.156 4.013 4.170 -0.000 0.000 0.251 266 I C 2.445 178.392 176.117 -0.284 0.000 1.133 266 I CA 1.551 62.635 61.300 -0.361 0.000 1.413 266 I CB -1.206 36.575 38.000 -0.366 0.000 1.073 266 I HN 0.313 nan 8.210 nan 0.000 0.424 267 R N 0.704 120.993 120.500 -0.352 0.000 2.275 267 R HA -0.018 4.322 4.340 -0.000 0.000 0.199 267 R C 0.337 176.569 176.300 -0.114 0.000 0.989 267 R CA -0.006 55.885 56.100 -0.349 0.000 1.016 267 R CB 0.040 29.803 30.300 -0.895 0.000 0.918 267 R HN 0.161 nan 8.270 nan 0.000 0.473 268 K N -0.873 119.470 120.400 -0.094 0.000 3.117 268 K HA -0.155 4.164 4.320 -0.000 0.000 0.269 268 K C -1.063 175.678 176.600 0.235 0.000 1.098 268 K CA 0.462 56.769 56.287 0.034 0.000 0.785 268 K CB -1.075 31.436 32.500 0.018 0.000 1.242 268 K HN 0.143 nan 8.250 nan 0.000 0.491 269 W N 0.964 122.252 121.300 -0.020 0.000 2.237 269 W HA 0.259 4.919 4.660 0.000 0.000 0.335 269 W C 1.109 177.638 176.519 0.017 0.000 1.230 269 W CA -0.362 56.982 57.345 -0.002 0.000 1.253 269 W CB -0.164 29.297 29.460 0.001 0.000 1.129 269 W HN 0.313 nan 8.180 nan 0.000 0.590 270 N N 0.274 119.097 118.700 0.205 0.000 2.708 270 N HA -0.230 4.510 4.740 -0.000 0.000 0.251 270 N C 0.866 176.450 175.510 0.122 0.000 1.123 270 N CA 0.451 53.578 53.050 0.127 0.000 0.739 270 N CB -1.205 37.368 38.487 0.144 0.000 1.113 270 N HN 0.940 nan 8.380 nan 0.000 0.561 271 G N -0.273 108.597 108.800 0.118 0.000 2.143 271 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.248 271 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.248 271 G C -0.140 174.830 174.900 0.118 0.000 0.991 271 G CA 0.647 45.808 45.100 0.101 0.000 0.689 271 G HN 0.604 nan 8.290 nan 0.000 0.522 272 E N 0.340 120.619 120.200 0.132 0.000 2.366 272 E HA 0.530 4.880 4.350 -0.000 0.000 0.266 272 E C 0.599 177.146 176.600 -0.089 0.000 1.051 272 E CA 0.104 56.583 56.400 0.132 0.000 0.884 272 E CB 0.481 30.293 29.700 0.188 0.000 1.006 272 E HN 0.620 nan 8.360 nan 0.000 0.417 273 K N 1.771 121.971 120.400 -0.333 0.000 2.512 273 K HA 0.349 4.669 4.320 -0.000 0.000 0.263 273 K C 0.339 176.734 176.600 -0.342 0.000 0.966 273 K CA -0.821 55.230 56.287 -0.392 0.000 0.851 273 K CB 1.070 33.272 32.500 -0.497 0.000 1.395 273 K HN 0.320 nan 8.250 nan 0.000 0.440 274 M N 1.079 120.506 119.600 -0.287 0.000 2.279 274 M HA -0.151 4.329 4.480 -0.000 0.000 0.264 274 M C 1.694 177.970 176.300 -0.039 0.000 1.062 274 M CA 1.825 56.967 55.300 -0.263 0.000 1.099 274 M CB -0.343 32.063 32.600 -0.324 0.000 1.394 274 M HN 0.883 nan 8.290 nan 0.000 0.426 275 S N -0.438 115.240 115.700 -0.037 0.000 2.469 275 S HA -0.142 4.328 4.470 -0.000 0.000 0.238 275 S C 1.454 176.280 174.600 0.377 0.000 0.998 275 S CA 0.748 59.078 58.200 0.216 0.000 0.957 275 S CB -0.629 62.619 63.200 0.079 0.000 0.764 275 S HN 0.435 nan 8.310 nan 0.000 0.514 276 Y N 1.546 121.955 120.300 0.181 0.000 2.561 276 Y HA 0.347 4.896 4.550 -0.001 0.000 0.291 276 Y C 1.704 177.802 175.900 0.330 0.000 1.141 276 Y CA -0.811 57.419 58.100 0.217 0.000 1.303 276 Y CB -0.704 37.900 38.460 0.239 0.000 1.015 276 Y HN 0.303 nan 8.280 nan 0.000 0.547 277 L N -0.146 121.247 121.223 0.283 0.000 2.650 277 L HA -0.092 4.247 4.340 -0.000 0.000 0.235 277 L C 2.262 179.045 176.870 -0.145 0.000 1.149 277 L CA 0.499 55.337 54.840 -0.003 0.000 0.887 277 L CB -0.329 41.523 42.059 -0.344 0.000 1.021 277 L HN 0.106 nan 8.230 nan 0.000 0.441 278 K N 1.818 121.986 120.400 -0.388 0.000 2.074 278 K HA -0.200 4.120 4.320 -0.000 0.000 0.209 278 K C 1.168 177.471 176.600 -0.495 0.000 1.048 278 K CA 1.905 57.558 56.287 -1.057 0.000 0.926 278 K CB 0.075 32.145 32.500 -0.716 0.000 0.713 278 K HN 0.426 nan 8.250 nan 0.000 0.444 279 N N -0.355 118.272 118.700 -0.122 0.000 2.458 279 N HA -0.066 4.673 4.740 -0.000 0.000 0.274 279 N C -0.685 174.871 175.510 0.077 0.000 1.242 279 N CA -0.508 52.515 53.050 -0.045 0.000 0.904 279 N CB -0.550 37.925 38.487 -0.020 0.000 1.206 279 N HN 0.260 nan 8.380 nan 0.000 0.510 280 W N 1.499 122.584 121.300 -0.358 0.000 2.293 280 W HA 0.312 4.972 4.660 -0.001 0.000 0.342 280 W C 0.503 176.622 176.519 -0.666 0.000 1.274 280 W CA 2.024 58.867 57.345 -0.836 0.000 1.290 280 W CB 0.393 29.340 29.460 -0.855 0.000 1.176 280 W HN 0.476 nan 8.180 nan 0.000 0.570 281 G N 3.890 111.839 108.800 -1.419 0.000 2.395 281 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.201 281 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.201 281 G C 0.348 174.755 174.900 -0.822 0.000 1.206 281 G CA 0.088 44.477 45.100 -1.184 0.000 1.210 281 G HN 0.467 nan 8.290 nan 0.000 0.557 282 E N 0.565 120.589 120.200 -0.293 0.000 2.171 282 E HA -0.002 4.348 4.350 -0.000 0.000 0.197 282 E C 2.524 179.008 176.600 -0.193 0.000 0.997 282 E CA 1.929 58.254 56.400 -0.124 0.000 0.810 282 E CB -0.550 29.161 29.700 0.017 0.000 0.738 282 E HN 0.849 nan 8.360 nan 0.000 0.467 283 G N -0.633 108.056 108.800 -0.185 0.000 2.498 283 G HA2 -0.216 3.743 3.960 -0.000 0.000 0.219 283 G HA3 -0.216 3.743 3.960 -0.000 0.000 0.219 283 G C 0.478 175.250 174.900 -0.213 0.000 1.119 283 G CA 0.348 45.364 45.100 -0.141 0.000 0.766 283 G HN 0.259 nan 8.290 nan 0.000 0.552 284 W N -0.331 120.546 121.300 -0.705 0.000 3.316 284 W HA 0.441 5.101 4.660 -0.001 0.000 0.327 284 W C 1.617 177.740 176.519 -0.660 0.000 1.232 284 W CA -0.229 56.625 57.345 -0.818 0.000 1.805 284 W CB 0.206 28.814 29.460 -1.420 0.000 1.090 284 W HN 0.286 nan 8.180 nan 0.000 0.654 285 G N -0.637 107.996 108.800 -0.279 0.000 2.141 285 G HA2 -0.274 3.685 3.960 -0.000 0.000 0.231 285 G HA3 -0.274 3.685 3.960 -0.000 0.000 0.231 285 G C 0.020 175.015 174.900 0.158 0.000 0.984 285 G CA -0.555 44.513 45.100 -0.053 0.000 0.660 285 G HN -0.024 nan 8.290 nan 0.000 0.525 286 F N 0.533 120.439 119.950 -0.074 0.000 2.378 286 F HA 0.602 5.129 4.527 -0.001 0.000 0.319 286 F C 1.488 177.347 175.800 0.099 0.000 1.155 286 F CA -1.347 56.624 58.000 -0.048 0.000 1.157 286 F CB 0.238 39.072 39.000 -0.277 0.000 1.252 286 F HN 0.346 nan 8.300 nan 0.000 0.550 287 V N -0.368 119.790 119.914 0.407 0.000 3.237 287 V HA 0.262 4.382 4.120 -0.000 0.000 0.305 287 V C -2.469 173.817 176.094 0.319 0.000 1.096 287 V CA -1.776 60.758 62.300 0.391 0.000 1.130 287 V CB -0.477 31.615 31.823 0.448 0.000 1.048 287 V HN 0.524 nan 8.190 nan 0.000 0.484 288 P HA 0.068 nan 4.420 nan 0.000 0.266 288 P C 0.973 178.225 177.300 -0.080 0.000 1.195 288 P CA 0.659 63.778 63.100 0.031 0.000 0.768 288 P CB 0.709 32.343 31.700 -0.111 0.000 0.838 289 S N 2.594 118.220 115.700 -0.123 0.000 2.387 289 S HA -0.209 4.260 4.470 -0.000 0.000 0.230 289 S C 1.269 175.655 174.600 -0.357 0.000 1.035 289 S CA 2.014 59.923 58.200 -0.484 0.000 1.014 289 S CB -0.928 62.080 63.200 -0.320 0.000 0.836 289 S HN 0.625 nan 8.310 nan 0.000 0.466 290 D N -0.367 119.886 120.400 -0.245 0.000 2.378 290 D HA -0.014 4.626 4.640 -0.000 0.000 0.227 290 D C 1.338 177.492 176.300 -0.244 0.000 1.012 290 D CA 0.303 54.172 54.000 -0.219 0.000 0.905 290 D CB -0.219 40.453 40.800 -0.214 0.000 0.895 290 D HN 0.276 nan 8.370 nan 0.000 0.532 291 R N -0.232 120.098 120.500 -0.282 0.000 2.535 291 R HA 0.453 4.793 4.340 -0.000 0.000 0.323 291 R C -0.106 176.140 176.300 -0.091 0.000 0.979 291 R CA -0.207 55.739 56.100 -0.257 0.000 1.120 291 R CB 0.798 30.683 30.300 -0.691 0.000 1.306 291 R HN 0.180 nan 8.270 nan 0.000 0.540 292 A N 1.326 124.066 122.820 -0.133 0.000 2.305 292 A HA 0.555 4.874 4.320 -0.000 0.000 0.322 292 A C -0.607 176.939 177.584 -0.064 0.000 1.187 292 A CA -0.429 51.554 52.037 -0.091 0.000 0.825 292 A CB 0.966 19.830 19.000 -0.227 0.000 1.164 292 A HN 0.117 nan 8.150 nan 0.000 0.498 293 L N 4.771 125.993 121.223 -0.001 0.000 2.324 293 L HA 0.500 4.840 4.340 -0.000 0.000 0.274 293 L C -0.342 176.545 176.870 0.028 0.000 1.012 293 L CA -0.320 54.527 54.840 0.011 0.000 0.859 293 L CB 0.822 42.873 42.059 -0.013 0.000 1.224 293 L HN 0.684 nan 8.230 nan 0.000 0.429 294 V N 2.651 122.506 119.914 -0.098 0.000 2.850 294 V HA 0.816 4.936 4.120 -0.000 0.000 0.315 294 V C -0.622 175.428 176.094 -0.073 0.000 1.064 294 V CA -0.546 61.524 62.300 -0.384 0.000 0.979 294 V CB 1.896 33.174 31.823 -0.909 0.000 1.039 294 V HN 0.613 nan 8.190 nan 0.000 0.452 295 F N -0.606 119.176 119.950 -0.280 0.000 2.770 295 F HA 0.747 5.274 4.527 -0.001 0.000 0.313 295 F C 0.012 175.834 175.800 0.036 0.000 1.154 295 F CA -0.888 57.044 58.000 -0.114 0.000 0.923 295 F CB 0.681 39.605 39.000 -0.127 0.000 1.301 295 F HN 0.240 nan 8.300 nan 0.000 0.449 296 V N 0.012 120.062 119.914 0.227 0.000 2.379 296 V HA 0.067 4.186 4.120 -0.000 0.000 0.243 296 V C 0.039 176.288 176.094 0.258 0.000 1.035 296 V CA 1.932 64.346 62.300 0.189 0.000 1.035 296 V CB -0.467 31.444 31.823 0.146 0.000 0.673 296 V HN 0.916 nan 8.190 nan 0.000 0.457 297 D N -0.390 120.236 120.400 0.377 0.000 2.596 297 D HA 0.280 4.919 4.640 -0.000 0.000 0.234 297 D C -1.115 175.354 176.300 0.281 0.000 1.181 297 D CA -0.616 53.585 54.000 0.335 0.000 0.856 297 D CB 1.806 42.757 40.800 0.252 0.000 1.498 297 D HN 0.274 nan 8.370 nan 0.000 0.446 298 N N -1.393 117.389 118.700 0.137 0.000 2.577 298 N HA 0.095 4.835 4.740 -0.000 0.000 0.285 298 N C 1.234 176.633 175.510 -0.185 0.000 1.309 298 N CA -0.482 52.528 53.050 -0.066 0.000 0.798 298 N CB 0.569 38.896 38.487 -0.266 0.000 1.463 298 N HN 0.611 nan 8.380 nan 0.000 0.518 299 H N -0.871 117.970 119.070 -0.381 0.000 2.460 299 H HA -0.086 4.470 4.556 -0.000 0.000 0.297 299 H C -0.088 174.829 175.328 -0.686 0.000 1.103 299 H CA 1.415 56.958 56.048 -0.841 0.000 1.292 299 H CB -0.067 28.762 29.762 -1.555 0.000 1.376 299 H HN 0.515 nan 8.280 nan 0.000 0.531 300 D N 1.533 121.309 120.400 -1.040 0.000 2.107 300 D HA -0.126 4.513 4.640 -0.000 0.000 0.204 300 D C 1.902 178.120 176.300 -0.137 0.000 0.978 300 D CA 1.500 55.155 54.000 -0.575 0.000 0.852 300 D CB -0.254 40.303 40.800 -0.405 0.000 1.008 300 D HN 0.585 nan 8.370 nan 0.000 0.458 301 N N 1.069 119.756 118.700 -0.021 0.000 2.521 301 N HA -0.145 4.595 4.740 -0.000 0.000 0.188 301 N C 1.438 177.010 175.510 0.103 0.000 1.146 301 N CA 0.554 53.663 53.050 0.098 0.000 0.893 301 N CB -0.648 37.955 38.487 0.193 0.000 0.975 301 N HN 0.383 nan 8.380 nan 0.000 0.451 302 Q N 0.736 120.565 119.800 0.048 0.000 2.378 302 Q HA -0.038 4.301 4.340 -0.000 0.000 0.205 302 Q C 0.771 176.915 176.000 0.240 0.000 0.954 302 Q CA 0.562 56.441 55.803 0.126 0.000 0.901 302 Q CB -0.076 28.722 28.738 0.101 0.000 0.981 302 Q HN 0.560 nan 8.270 nan 0.000 0.483 303 R N -0.567 120.017 120.500 0.140 0.000 2.652 303 R HA 0.421 4.761 4.340 -0.000 0.000 0.372 303 R C 0.513 176.961 176.300 0.246 0.000 1.104 303 R CA 0.046 56.274 56.100 0.214 0.000 1.072 303 R CB 0.284 30.521 30.300 -0.105 0.000 1.367 303 R HN 0.199 nan 8.270 nan 0.000 0.577 304 G N 1.272 110.189 108.800 0.195 0.000 2.203 304 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.263 304 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.263 304 G C 0.264 175.196 174.900 0.053 0.000 1.012 304 G CA 0.480 45.660 45.100 0.133 0.000 0.749 304 G HN 0.619 nan 8.290 nan 0.000 0.512 305 H N -0.298 118.825 119.070 0.089 0.000 2.594 305 H HA 0.400 4.956 4.556 -0.000 0.000 0.279 305 H C 1.342 176.694 175.328 0.039 0.000 1.042 305 H CA 1.047 57.161 56.048 0.110 0.000 1.177 305 H CB 0.933 30.847 29.762 0.254 0.000 1.524 305 H HN 0.616 nan 8.280 nan 0.000 0.537 306 G N -0.517 108.342 108.800 0.099 0.000 2.866 306 G HA2 0.507 4.467 3.960 -0.000 0.000 0.289 306 G HA3 0.507 4.467 3.960 -0.000 0.000 0.289 306 G C -1.037 173.875 174.900 0.020 0.000 1.396 306 G CA -0.241 44.880 45.100 0.035 0.000 0.848 306 G HN 0.230 nan 8.290 nan 0.000 0.515 307 A N -1.410 121.371 122.820 -0.065 0.000 2.462 307 A HA 0.595 4.914 4.320 -0.000 0.000 0.243 307 A C 1.352 179.020 177.584 0.140 0.000 1.076 307 A CA 1.488 53.500 52.037 -0.041 0.000 0.773 307 A CB 0.075 18.934 19.000 -0.236 0.000 1.010 307 A HN 2.588 nan 8.150 nan 0.000 0.493 308 G N 0.531 109.394 108.800 0.104 0.000 2.796 308 G HA2 0.359 4.318 3.960 -0.000 0.000 0.198 308 G HA3 0.359 4.318 3.960 -0.000 0.000 0.198 308 G C 1.589 176.553 174.900 0.106 0.000 1.062 308 G CA 0.836 46.010 45.100 0.123 0.000 0.752 308 G HN 2.876 nan 8.290 nan 0.000 0.487 309 G N 0.314 109.176 108.800 0.103 0.000 2.509 309 G HA2 0.193 4.153 3.960 -0.000 0.000 0.259 309 G HA3 0.193 4.153 3.960 -0.000 0.000 0.259 309 G C 1.295 176.280 174.900 0.142 0.000 1.169 309 G CA 2.235 47.403 45.100 0.115 0.000 0.953 309 G HN 1.974 nan 8.290 nan 0.000 0.563 310 A N -0.212 122.727 122.820 0.197 0.000 2.208 310 A HA 0.441 4.761 4.320 -0.000 0.000 0.209 310 A C 2.519 180.220 177.584 0.196 0.000 1.161 310 A CA 2.324 54.511 52.037 0.250 0.000 0.782 310 A CB -0.522 18.677 19.000 0.332 0.000 0.816 310 A HN 2.068 nan 8.150 nan 0.000 0.477 311 S N -0.281 115.454 115.700 0.060 0.000 2.470 311 S HA 0.116 4.586 4.470 -0.000 0.000 0.225 311 S C 0.756 175.215 174.600 -0.235 0.000 1.006 311 S CA -0.171 57.805 58.200 -0.372 0.000 0.934 311 S CB -0.395 62.642 63.200 -0.272 0.000 0.778 311 S HN 0.255 nan 8.310 nan 0.000 0.517 312 I N 3.043 123.584 120.570 -0.049 0.000 2.752 312 I HA 0.087 4.257 4.170 -0.000 0.000 0.289 312 I C 0.279 176.402 176.117 0.011 0.000 1.197 312 I CA -0.039 61.267 61.300 0.011 0.000 1.432 312 I CB -0.487 37.568 38.000 0.091 0.000 1.359 312 I HN 0.323 nan 8.210 nan 0.000 0.571 313 L N 6.988 128.239 121.223 0.046 0.000 2.312 313 L HA 0.433 4.772 4.340 -0.000 0.000 0.281 313 L C 0.679 177.633 176.870 0.140 0.000 1.070 313 L CA -0.227 54.678 54.840 0.108 0.000 0.805 313 L CB 1.478 43.637 42.059 0.166 0.000 1.174 313 L HN 0.777 nan 8.230 nan 0.000 0.434 314 T N -1.860 112.640 114.554 -0.089 0.000 2.716 314 T HA 0.349 4.698 4.350 -0.000 0.000 0.286 314 T C 0.802 174.976 174.700 -0.877 0.000 1.052 314 T CA -0.626 61.164 62.100 -0.517 0.000 1.024 314 T CB 0.741 69.460 68.868 -0.248 0.000 1.349 314 T HN 0.412 nan 8.240 nan 0.000 0.525 315 F N -1.197 118.211 119.950 -0.903 0.000 2.307 315 F HA 0.155 4.682 4.527 -0.000 0.000 0.301 315 F C 1.679 177.370 175.800 -0.182 0.000 1.076 315 F CA 0.036 57.729 58.000 -0.511 0.000 1.383 315 F CB -1.079 37.672 39.000 -0.415 0.000 1.055 315 F HN 0.549 nan 8.300 nan 0.000 0.526 316 W N 1.565 122.478 121.300 -0.645 0.000 2.374 316 W HA -0.098 4.562 4.660 0.000 0.000 0.288 316 W C 0.827 177.279 176.519 -0.112 0.000 1.218 316 W CA 0.906 58.026 57.345 -0.375 0.000 1.245 316 W CB -0.205 28.964 29.460 -0.484 0.000 1.126 316 W HN -0.015 nan 8.180 nan 0.000 0.545 317 D N 0.141 120.611 120.400 0.117 0.000 3.179 317 D HA 0.242 4.882 4.640 -0.000 0.000 0.267 317 D C 1.516 177.945 176.300 0.216 0.000 1.348 317 D CA 0.313 54.396 54.000 0.138 0.000 0.897 317 D CB 0.137 40.995 40.800 0.097 0.000 1.062 317 D HN 0.029 nan 8.370 nan 0.000 0.494 318 A N 1.401 124.374 122.820 0.256 0.000 1.906 318 A HA -0.351 3.968 4.320 -0.000 0.000 0.222 318 A C 2.196 179.975 177.584 0.323 0.000 1.282 318 A CA 1.894 54.146 52.037 0.358 0.000 0.675 318 A CB -0.479 18.620 19.000 0.164 0.000 0.838 318 A HN 0.329 nan 8.150 nan 0.000 0.469 319 R N -0.732 119.884 120.500 0.193 0.000 2.080 319 R HA -0.060 4.280 4.340 -0.000 0.000 0.236 319 R C 2.161 178.559 176.300 0.163 0.000 1.137 319 R CA 1.821 58.019 56.100 0.164 0.000 0.943 319 R CB -0.382 29.980 30.300 0.104 0.000 0.846 319 R HN 0.578 nan 8.270 nan 0.000 0.431 320 L N -0.715 120.584 121.223 0.126 0.000 2.156 320 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 320 L C 2.223 179.146 176.870 0.089 0.000 1.095 320 L CA 0.741 55.612 54.840 0.053 0.000 0.770 320 L CB -0.478 41.584 42.059 0.005 0.000 0.914 320 L HN 0.286 nan 8.230 nan 0.000 0.439 321 Y N 1.363 121.705 120.300 0.069 0.000 2.145 321 Y HA -0.244 4.306 4.550 -0.000 0.000 0.286 321 Y C 2.527 178.501 175.900 0.124 0.000 1.145 321 Y CA 1.511 59.669 58.100 0.097 0.000 1.148 321 Y CB -0.106 38.465 38.460 0.187 0.000 0.981 321 Y HN -0.019 nan 8.280 nan 0.000 0.507 322 K N -0.477 120.058 120.400 0.226 0.000 2.097 322 K HA -0.237 4.083 4.320 -0.000 0.000 0.206 322 K C 2.264 178.854 176.600 -0.017 0.000 1.049 322 K CA 1.846 58.255 56.287 0.204 0.000 0.933 322 K CB -0.269 32.493 32.500 0.437 0.000 0.717 322 K HN 0.404 nan 8.250 nan 0.000 0.442 323 M N 0.198 119.698 119.600 -0.167 0.000 2.175 323 M HA -0.127 4.353 4.480 -0.000 0.000 0.264 323 M C 2.087 178.136 176.300 -0.417 0.000 1.063 323 M CA 1.430 56.391 55.300 -0.565 0.000 1.119 323 M CB 0.011 32.389 32.600 -0.369 0.000 1.377 323 M HN 0.182 nan 8.290 nan 0.000 0.415 324 A N -0.679 121.961 122.820 -0.301 0.000 1.898 324 A HA -0.091 4.229 4.320 -0.000 0.000 0.216 324 A C 1.993 179.470 177.584 -0.177 0.000 1.181 324 A CA 1.635 53.504 52.037 -0.279 0.000 0.620 324 A CB -1.010 17.853 19.000 -0.229 0.000 0.819 324 A HN 0.368 nan 8.150 nan 0.000 0.442 325 V N -0.011 119.756 119.914 -0.245 0.000 2.515 325 V HA -0.154 3.965 4.120 -0.000 0.000 0.250 325 V C 2.746 178.812 176.094 -0.046 0.000 1.058 325 V CA 1.810 64.005 62.300 -0.175 0.000 1.064 325 V CB -1.291 30.344 31.823 -0.313 0.000 0.675 325 V HN 0.616 nan 8.190 nan 0.000 0.461 326 G N -0.947 107.823 108.800 -0.050 0.000 2.402 326 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.216 326 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.216 326 G C 1.569 176.535 174.900 0.110 0.000 1.162 326 G CA 0.874 45.994 45.100 0.033 0.000 0.777 326 G HN 0.499 nan 8.290 nan 0.000 0.539 327 F N 0.831 120.759 119.950 -0.037 0.000 2.146 327 F HA 0.049 4.576 4.527 -0.000 0.000 0.298 327 F C 2.591 178.455 175.800 0.107 0.000 1.096 327 F CA 1.875 59.877 58.000 0.004 0.000 1.275 327 F CB -0.025 38.681 39.000 -0.490 0.000 1.008 327 F HN 0.154 nan 8.300 nan 0.000 0.480 328 M N -0.028 119.726 119.600 0.257 0.000 2.086 328 M HA -0.198 4.282 4.480 -0.000 0.000 0.261 328 M C 1.873 178.270 176.300 0.160 0.000 1.067 328 M CA 1.878 57.362 55.300 0.306 0.000 1.116 328 M CB -0.400 32.370 32.600 0.282 0.000 1.348 328 M HN 0.276 nan 8.290 nan 0.000 0.407 329 L N -0.023 121.244 121.223 0.074 0.000 2.291 329 L HA -0.069 4.270 4.340 -0.000 0.000 0.214 329 L C 2.511 179.427 176.870 0.076 0.000 1.120 329 L CA 0.759 55.619 54.840 0.034 0.000 0.799 329 L CB -0.672 41.384 42.059 -0.004 0.000 0.925 329 L HN 0.430 nan 8.230 nan 0.000 0.446 330 A N -2.209 120.643 122.820 0.055 0.000 2.044 330 A HA -0.043 4.277 4.320 -0.000 0.000 0.213 330 A C 1.138 178.938 177.584 0.359 0.000 1.169 330 A CA 0.087 52.212 52.037 0.147 0.000 0.724 330 A CB -0.268 18.645 19.000 -0.145 0.000 0.840 330 A HN 0.276 nan 8.150 nan 0.000 0.463 331 H N 0.965 120.106 119.070 0.118 0.000 2.683 331 H HA 0.173 4.729 4.556 -0.000 0.000 0.339 331 H C -1.691 173.709 175.328 0.120 0.000 1.081 331 H CA -1.309 54.761 56.048 0.036 0.000 1.432 331 H CB 1.488 31.134 29.762 -0.193 0.000 1.462 331 H HN 0.089 nan 8.280 nan 0.000 0.557 332 P HA -0.144 nan 4.420 nan 0.000 0.226 332 P C 0.221 177.617 177.300 0.159 0.000 1.153 332 P CA 0.633 63.747 63.100 0.023 0.000 0.777 332 P CB -0.194 31.464 31.700 -0.070 0.000 0.794 333 Y N 2.176 122.665 120.300 0.315 0.000 2.526 333 Y HA 0.331 4.881 4.550 -0.000 0.000 0.330 333 Y C 1.367 177.306 175.900 0.065 0.000 1.156 333 Y CA 1.134 59.352 58.100 0.196 0.000 1.419 333 Y CB -0.260 38.335 38.460 0.225 0.000 1.250 333 Y HN 0.276 nan 8.280 nan 0.000 0.540 334 G N 4.669 113.065 108.800 -0.673 0.000 2.791 334 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.256 334 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.256 334 G C -1.110 173.691 174.900 -0.164 0.000 1.380 334 G CA -0.100 44.702 45.100 -0.497 0.000 0.904 334 G HN 0.901 nan 8.290 nan 0.000 0.563 335 F N 1.780 121.588 119.950 -0.236 0.000 2.408 335 F HA 0.613 5.140 4.527 -0.001 0.000 0.344 335 F C 1.236 176.936 175.800 -0.167 0.000 1.112 335 F CA 0.186 58.080 58.000 -0.177 0.000 1.096 335 F CB 1.464 40.361 39.000 -0.172 0.000 1.129 335 F HN 0.791 nan 8.300 nan 0.000 0.486 336 T N 4.016 118.248 114.554 -0.538 0.000 2.875 336 T HA 0.452 4.802 4.350 -0.000 0.000 0.284 336 T C -0.474 174.086 174.700 -0.234 0.000 0.995 336 T CA -0.938 60.977 62.100 -0.308 0.000 1.060 336 T CB 1.580 70.289 68.868 -0.264 0.000 0.967 336 T HN 0.780 nan 8.240 nan 0.000 0.476 337 R N 2.090 122.554 120.500 -0.061 0.000 2.476 337 R HA 0.591 4.931 4.340 -0.000 0.000 0.305 337 R C -1.553 174.778 176.300 0.053 0.000 0.965 337 R CA -0.696 55.404 56.100 0.001 0.000 0.867 337 R CB 1.527 31.813 30.300 -0.025 0.000 1.176 337 R HN 0.604 nan 8.270 nan 0.000 0.447 338 V N 5.434 125.395 119.914 0.079 0.000 2.509 338 V HA 0.314 4.434 4.120 -0.000 0.000 0.284 338 V C 0.274 176.433 176.094 0.109 0.000 1.047 338 V CA -0.650 61.715 62.300 0.108 0.000 0.952 338 V CB 1.484 33.408 31.823 0.169 0.000 0.988 338 V HN 0.795 nan 8.190 nan 0.000 0.469 339 M N 4.083 123.761 119.600 0.130 0.000 2.277 339 M HA 0.476 4.956 4.480 -0.000 0.000 0.350 339 M C -0.162 176.173 176.300 0.058 0.000 1.180 339 M CA 0.695 56.063 55.300 0.113 0.000 1.103 339 M CB 1.459 34.159 32.600 0.166 0.000 1.577 339 M HN 0.601 nan 8.290 nan 0.000 0.459 340 S N 2.744 118.443 115.700 -0.002 0.000 2.756 340 S HA 0.763 5.232 4.470 -0.000 0.000 0.303 340 S C -1.162 173.506 174.600 0.113 0.000 1.135 340 S CA -0.642 57.570 58.200 0.019 0.000 1.066 340 S CB 0.559 63.694 63.200 -0.107 0.000 1.008 340 S HN 0.855 nan 8.310 nan 0.000 0.482 341 S N 3.069 118.814 115.700 0.075 0.000 2.798 341 S HA 0.816 5.286 4.470 -0.000 0.000 0.312 341 S C -1.172 173.516 174.600 0.146 0.000 1.122 341 S CA -0.797 57.464 58.200 0.102 0.000 0.949 341 S CB 0.604 63.778 63.200 -0.044 0.000 1.235 341 S HN 0.771 nan 8.310 nan 0.000 0.552 342 Y N -1.036 119.325 120.300 0.101 0.000 2.570 342 Y HA 0.747 5.297 4.550 -0.001 0.000 0.345 342 Y C -0.462 175.435 175.900 -0.006 0.000 1.014 342 Y CA -1.432 56.613 58.100 -0.093 0.000 1.063 342 Y CB 0.844 39.084 38.460 -0.367 0.000 1.272 342 Y HN 0.407 nan 8.280 nan 0.000 0.477 343 R N 1.626 122.213 120.500 0.145 0.000 2.357 343 R HA 0.381 4.721 4.340 -0.000 0.000 0.296 343 R C -1.452 175.162 176.300 0.522 0.000 1.052 343 R CA -0.405 55.837 56.100 0.237 0.000 0.988 343 R CB 1.003 31.328 30.300 0.041 0.000 1.025 343 R HN 0.980 nan 8.270 nan 0.000 0.469 344 W N 2.457 124.012 121.300 0.425 0.000 2.975 344 W HA 0.531 5.191 4.660 -0.001 0.000 0.342 344 W C -2.592 174.076 176.519 0.247 0.000 1.168 344 W CA -2.673 54.843 57.345 0.285 0.000 1.141 344 W CB 0.278 29.891 29.460 0.254 0.000 1.445 344 W HN 0.291 nan 8.180 nan 0.000 0.560 345 P HA 0.193 nan 4.420 nan 0.000 0.252 345 P C -0.224 177.006 177.300 -0.116 0.000 1.727 345 P CA -0.112 62.985 63.100 -0.005 0.000 1.134 345 P CB 0.258 31.986 31.700 0.047 0.000 1.876 346 R N 2.380 122.576 120.500 -0.506 0.000 2.585 346 R HA 0.082 4.421 4.340 -0.000 0.000 0.275 346 R C 0.529 176.619 176.300 -0.350 0.000 1.018 346 R CA 0.511 56.285 56.100 -0.544 0.000 1.072 346 R CB 0.405 30.109 30.300 -0.994 0.000 0.953 346 R HN 0.479 nan 8.270 nan 0.000 0.419 347 Q N 3.922 123.511 119.800 -0.353 0.000 3.147 347 Q HA 0.150 4.489 4.340 -0.000 0.000 0.224 347 Q C -1.534 174.338 176.000 -0.213 0.000 0.901 347 Q CA -0.364 55.327 55.803 -0.187 0.000 0.729 347 Q CB 0.701 29.410 28.738 -0.048 0.000 1.363 347 Q HN 0.408 nan 8.270 nan 0.000 0.467 348 F N 2.925 122.863 119.950 -0.020 0.000 2.466 348 F HA 0.121 4.647 4.527 -0.001 0.000 0.363 348 F C 1.718 177.525 175.800 0.012 0.000 1.109 348 F CA 0.319 58.317 58.000 -0.003 0.000 1.161 348 F CB 0.768 39.747 39.000 -0.035 0.000 1.117 348 F HN 0.375 nan 8.300 nan 0.000 0.539 349 Q N 2.406 122.305 119.800 0.164 0.000 2.042 349 Q HA 0.030 4.369 4.340 -0.000 0.000 0.194 349 Q C 0.266 176.333 176.000 0.112 0.000 0.978 349 Q CA 0.971 56.843 55.803 0.116 0.000 0.828 349 Q CB -0.099 28.693 28.738 0.090 0.000 0.901 349 Q HN 0.622 nan 8.270 nan 0.000 0.461 350 N N -0.620 118.148 118.700 0.113 0.000 2.699 350 N HA 0.278 5.018 4.740 -0.000 0.000 0.317 350 N C -0.322 175.247 175.510 0.099 0.000 1.661 350 N CA 0.249 53.351 53.050 0.085 0.000 0.979 350 N CB 1.153 39.677 38.487 0.061 0.000 1.329 350 N HN 0.442 nan 8.380 nan 0.000 0.497 351 G N 1.182 110.068 108.800 0.143 0.000 2.141 351 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.242 351 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.242 351 G C -0.304 174.774 174.900 0.296 0.000 0.982 351 G CA 0.193 45.375 45.100 0.137 0.000 0.662 351 G HN 0.636 nan 8.290 nan 0.000 0.527 352 N N -0.496 118.401 118.700 0.329 0.000 2.258 352 N HA 0.499 5.239 4.740 -0.000 0.000 0.299 352 N C -1.274 174.302 175.510 0.109 0.000 1.047 352 N CA -0.816 52.389 53.050 0.259 0.000 0.814 352 N CB 2.080 40.647 38.487 0.134 0.000 1.413 352 N HN -0.020 nan 8.380 nan 0.000 0.478 353 D N 1.931 122.254 120.400 -0.129 0.000 2.336 353 D HA 0.039 4.678 4.640 -0.000 0.000 0.249 353 D C 1.016 177.296 176.300 -0.033 0.000 1.213 353 D CA -0.757 53.013 54.000 -0.384 0.000 0.870 353 D CB 1.211 41.688 40.800 -0.539 0.000 1.076 353 D HN 0.480 nan 8.370 nan 0.000 0.483 354 V N 1.573 121.503 119.914 0.026 0.000 3.573 354 V HA 0.185 4.305 4.120 -0.000 0.000 0.270 354 V C 0.621 176.880 176.094 0.275 0.000 1.221 354 V CA 0.253 62.657 62.300 0.174 0.000 1.163 354 V CB -0.561 31.362 31.823 0.166 0.000 0.847 354 V HN 0.366 nan 8.190 nan 0.000 0.468 355 N N 1.722 120.497 118.700 0.125 0.000 2.338 355 N HA 0.091 4.831 4.740 -0.000 0.000 0.251 355 N C 0.823 176.214 175.510 -0.197 0.000 1.199 355 N CA 0.695 53.700 53.050 -0.076 0.000 0.879 355 N CB 0.452 38.953 38.487 0.024 0.000 1.159 355 N HN 0.774 nan 8.380 nan 0.000 0.514 356 D N -0.546 119.886 120.400 0.054 0.000 2.363 356 D HA -0.116 4.524 4.640 -0.000 0.000 0.226 356 D C 1.553 178.027 176.300 0.290 0.000 1.020 356 D CA 0.153 54.214 54.000 0.102 0.000 0.892 356 D CB -0.422 40.605 40.800 0.378 0.000 0.900 356 D HN 0.470 nan 8.370 nan 0.000 0.531 357 W N 0.719 122.238 121.300 0.365 0.000 2.942 357 W HA 0.287 4.947 4.660 -0.001 0.000 0.263 357 W C -0.220 176.392 176.519 0.154 0.000 1.296 357 W CA -0.587 56.948 57.345 0.317 0.000 1.504 357 W CB -0.710 28.941 29.460 0.319 0.000 1.096 357 W HN -0.308 nan 8.180 nan 0.000 0.639 358 V N 3.477 122.930 119.914 -0.768 0.000 2.625 358 V HA 0.086 4.206 4.120 -0.000 0.000 0.305 358 V C 1.427 177.529 176.094 0.013 0.000 1.055 358 V CA 1.085 62.999 62.300 -0.642 0.000 1.209 358 V CB -0.523 30.968 31.823 -0.553 0.000 0.877 358 V HN 0.185 nan 8.190 nan 0.000 0.489 359 G N 6.516 115.320 108.800 0.007 0.000 2.535 359 G HA2 0.498 4.458 3.960 -0.000 0.000 0.282 359 G HA3 0.498 4.458 3.960 -0.000 0.000 0.282 359 G C -2.362 172.255 174.900 -0.472 0.000 1.350 359 G CA -1.075 43.996 45.100 -0.048 0.000 1.039 359 G HN 0.649 nan 8.290 nan 0.000 0.509 360 P HA 0.176 nan 4.420 nan 0.000 0.270 360 P C -2.639 174.157 177.300 -0.840 0.000 1.223 360 P CA -0.987 61.281 63.100 -1.387 0.000 0.785 360 P CB -0.099 31.114 31.700 -0.812 0.000 0.923 361 P HA 0.011 nan 4.420 nan 0.000 0.261 361 P C -0.295 176.819 177.300 -0.311 0.000 1.173 361 P CA 0.805 63.564 63.100 -0.569 0.000 0.760 361 P CB -0.232 31.009 31.700 -0.766 0.000 0.783 362 N N 0.858 119.461 118.700 -0.162 0.000 2.825 362 N HA 0.360 5.100 4.740 -0.000 0.000 0.253 362 N C -1.535 173.969 175.510 -0.011 0.000 1.426 362 N CA -1.049 51.963 53.050 -0.064 0.000 0.851 362 N CB 1.093 39.563 38.487 -0.029 0.000 1.470 362 N HN 0.057 nan 8.380 nan 0.000 0.517 363 N N 0.283 118.993 118.700 0.017 0.000 2.696 363 N HA 0.356 5.095 4.740 -0.000 0.000 0.246 363 N C -1.229 174.319 175.510 0.064 0.000 1.057 363 N CA -0.642 52.423 53.050 0.026 0.000 0.867 363 N CB 0.478 38.972 38.487 0.012 0.000 1.141 363 N HN 0.563 nan 8.380 nan 0.000 0.517 364 N N 1.753 120.506 118.700 0.088 0.000 2.758 364 N HA -0.188 4.552 4.740 -0.000 0.000 0.248 364 N C 0.950 176.653 175.510 0.323 0.000 1.076 364 N CA 1.505 54.644 53.050 0.149 0.000 0.696 364 N CB -1.255 37.283 38.487 0.085 0.000 0.979 364 N HN 0.966 nan 8.380 nan 0.000 0.550 365 G N -3.088 105.942 108.800 0.382 0.000 2.258 365 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.233 365 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.233 365 G C -0.035 174.881 174.900 0.026 0.000 1.006 365 G CA 0.095 45.307 45.100 0.187 0.000 0.620 365 G HN 0.573 nan 8.290 nan 0.000 0.511 366 V N 4.000 123.941 119.914 0.045 0.000 2.408 366 V HA 0.392 4.511 4.120 -0.000 0.000 0.267 366 V C 1.134 177.215 176.094 -0.022 0.000 1.047 366 V CA -1.053 61.246 62.300 -0.002 0.000 0.937 366 V CB 1.063 32.892 31.823 0.011 0.000 0.999 366 V HN 0.288 nan 8.190 nan 0.000 0.472 367 I N 4.818 125.357 120.570 -0.051 0.000 2.826 367 I HA 0.022 4.191 4.170 -0.000 0.000 0.295 367 I C 0.911 177.033 176.117 0.009 0.000 1.213 367 I CA 0.321 61.599 61.300 -0.037 0.000 1.436 367 I CB -0.424 37.551 38.000 -0.042 0.000 1.348 367 I HN 0.620 nan 8.210 nan 0.000 0.570 368 K N 5.762 126.194 120.400 0.054 0.000 2.237 368 K HA 0.093 4.413 4.320 -0.000 0.000 0.270 368 K C 0.535 177.225 176.600 0.151 0.000 1.015 368 K CA -0.556 55.785 56.287 0.089 0.000 0.949 368 K CB 0.796 33.337 32.500 0.068 0.000 0.976 368 K HN 0.528 nan 8.250 nan 0.000 0.472 369 E N 1.555 121.769 120.200 0.023 0.000 2.390 369 E HA 0.047 4.397 4.350 -0.000 0.000 0.261 369 E C -0.436 176.047 176.600 -0.194 0.000 1.076 369 E CA -0.428 55.899 56.400 -0.122 0.000 0.905 369 E CB 0.594 30.232 29.700 -0.103 0.000 0.984 369 E HN 0.072 nan 8.360 nan 0.000 0.427 370 V N 2.875 122.445 119.914 -0.574 0.000 2.405 370 V HA 0.121 4.241 4.120 -0.000 0.000 0.264 370 V C 0.510 176.410 176.094 -0.324 0.000 1.048 370 V CA -0.200 61.654 62.300 -0.742 0.000 0.966 370 V CB 0.254 31.224 31.823 -1.421 0.000 1.015 370 V HN 0.790 nan 8.190 nan 0.000 0.477 371 T N 4.089 118.562 114.554 -0.135 0.000 2.875 371 T HA 0.672 5.022 4.350 -0.000 0.000 0.284 371 T C -0.487 174.185 174.700 -0.046 0.000 0.995 371 T CA -0.777 61.283 62.100 -0.067 0.000 1.060 371 T CB 1.507 70.365 68.868 -0.017 0.000 0.967 371 T HN 0.217 nan 8.240 nan 0.000 0.476 372 I N 3.329 123.878 120.570 -0.033 0.000 2.321 372 I HA 0.348 4.518 4.170 -0.000 0.000 0.291 372 I C 0.315 176.434 176.117 0.003 0.000 0.998 372 I CA -1.092 60.199 61.300 -0.015 0.000 1.227 372 I CB 0.715 38.710 38.000 -0.009 0.000 1.368 372 I HN 0.671 nan 8.210 nan 0.000 0.466 373 N N 8.594 127.300 118.700 0.010 0.000 2.424 373 N HA 0.257 4.997 4.740 -0.000 0.000 0.257 373 N C -1.413 174.109 175.510 0.020 0.000 1.250 373 N CA -1.334 51.725 53.050 0.016 0.000 0.946 373 N CB 0.518 39.016 38.487 0.018 0.000 1.175 373 N HN 0.344 nan 8.380 nan 0.000 0.477 374 P HA -0.138 nan 4.420 nan 0.000 0.219 374 P C 0.025 177.343 177.300 0.029 0.000 1.146 374 P CA 1.353 64.467 63.100 0.023 0.000 0.808 374 P CB 0.135 31.846 31.700 0.018 0.000 0.779 375 D N -1.600 118.816 120.400 0.027 0.000 2.328 375 D HA -0.023 4.617 4.640 -0.000 0.000 0.226 375 D C 0.863 177.191 176.300 0.046 0.000 1.066 375 D CA 1.055 55.074 54.000 0.032 0.000 0.861 375 D CB -0.963 39.849 40.800 0.020 0.000 0.912 375 D HN 0.265 nan 8.370 nan 0.000 0.521 376 T N -4.545 110.037 114.554 0.045 0.000 6.424 376 T HA -0.283 4.067 4.350 -0.000 0.000 0.279 376 T C 0.693 175.402 174.700 0.014 0.000 2.176 376 T CA 1.286 63.414 62.100 0.048 0.000 3.628 376 T CB -3.028 65.902 68.868 0.103 0.000 1.165 376 T HN 0.550 nan 8.240 nan 0.000 1.080 377 T N -0.668 113.903 114.554 0.029 0.000 2.667 377 T HA 0.581 4.931 4.350 -0.000 0.000 0.305 377 T C 0.906 175.622 174.700 0.027 0.000 1.022 377 T CA -0.114 62.010 62.100 0.040 0.000 0.995 377 T CB 0.873 69.771 68.868 0.049 0.000 1.026 377 T HN 0.687 nan 8.240 nan 0.000 0.527 378 c N 0.085 118.720 118.600 0.058 0.000 2.470 378 c HA 0.905 5.475 4.570 -0.000 0.000 0.341 378 c C 1.216 175.357 174.090 0.085 0.000 1.190 378 c CA -0.232 56.135 56.329 0.063 0.000 1.904 378 c CB 0.996 43.571 42.510 0.108 0.000 2.354 378 c HN 1.208 nan 8.230 nan 0.000 0.509 379 G N 0.263 109.115 108.800 0.087 0.000 3.075 379 G HA2 0.494 4.454 3.960 -0.000 0.000 0.253 379 G HA3 0.494 4.454 3.960 -0.000 0.000 0.253 379 G C -0.155 174.833 174.900 0.145 0.000 1.353 379 G CA -0.198 44.952 45.100 0.083 0.000 1.051 379 G HN 0.721 nan 8.290 nan 0.000 0.553 380 N N -0.029 118.715 118.700 0.073 0.000 2.741 380 N HA -0.150 4.589 4.740 -0.000 0.000 0.250 380 N C 0.099 175.514 175.510 -0.159 0.000 1.115 380 N CA 1.386 54.453 53.050 0.029 0.000 0.724 380 N CB -0.527 38.050 38.487 0.149 0.000 1.090 380 N HN 0.661 nan 8.380 nan 0.000 0.558 381 D N -4.154 116.178 120.400 -0.114 0.000 2.981 381 D HA -0.210 4.430 4.640 -0.000 0.000 0.203 381 D C -0.490 175.668 176.300 -0.237 0.000 1.049 381 D CA 1.066 54.952 54.000 -0.190 0.000 1.003 381 D CB -1.486 39.161 40.800 -0.254 0.000 1.085 381 D HN 0.526 nan 8.370 nan 0.000 0.432 382 W N 0.670 121.951 121.300 -0.030 0.000 2.311 382 W HA 0.398 5.058 4.660 -0.000 0.000 0.310 382 W C 1.729 178.235 176.519 -0.020 0.000 1.274 382 W CA -0.891 56.452 57.345 -0.003 0.000 1.215 382 W CB 0.681 30.098 29.460 -0.072 0.000 1.227 382 W HN -0.275 nan 8.180 nan 0.000 0.523 383 V N 2.272 122.246 119.914 0.100 0.000 2.453 383 V HA -0.243 3.877 4.120 -0.000 0.000 0.247 383 V C 1.248 177.401 176.094 0.097 0.000 1.048 383 V CA 0.531 62.793 62.300 -0.063 0.000 1.049 383 V CB -0.943 30.532 31.823 -0.579 0.000 0.672 383 V HN 0.869 nan 8.190 nan 0.000 0.457 384 c N 1.230 119.918 118.600 0.148 0.000 3.896 384 c HA -0.159 4.411 4.570 -0.000 0.000 0.300 384 c C 1.660 175.611 174.090 -0.231 0.000 1.322 384 c CA 0.539 56.921 56.329 0.089 0.000 2.130 384 c CB -2.529 40.006 42.510 0.042 0.000 1.363 384 c HN 0.687 nan 8.230 nan 0.000 0.642 385 E N 0.372 120.316 120.200 -0.426 0.000 2.209 385 E HA -0.184 4.165 4.350 -0.000 0.000 0.196 385 E C 1.947 178.246 176.600 -0.502 0.000 0.993 385 E CA 1.606 57.347 56.400 -1.098 0.000 0.819 385 E CB -0.144 29.083 29.700 -0.787 0.000 0.745 385 E HN 0.973 nan 8.360 nan 0.000 0.477 386 H N -0.177 118.764 119.070 -0.216 0.000 2.545 386 H HA 0.103 4.659 4.556 -0.000 0.000 0.282 386 H C 1.309 176.716 175.328 0.132 0.000 1.020 386 H CA 0.827 56.881 56.048 0.009 0.000 1.243 386 H CB 0.002 29.698 29.762 -0.111 0.000 1.377 386 H HN 0.081 nan 8.280 nan 0.000 0.581 387 R N -0.555 119.683 120.500 -0.435 0.000 2.312 387 R HA 0.054 4.394 4.340 -0.000 0.000 0.205 387 R C -0.241 176.202 176.300 0.239 0.000 0.904 387 R CA -0.427 55.547 56.100 -0.211 0.000 1.052 387 R CB 0.264 30.267 30.300 -0.496 0.000 1.014 387 R HN 0.106 nan 8.270 nan 0.000 0.503 388 W N 1.933 123.261 121.300 0.045 0.000 2.251 388 W HA 0.118 4.777 4.660 -0.001 0.000 0.327 388 W C 1.575 178.169 176.519 0.126 0.000 1.361 388 W CA -1.008 56.390 57.345 0.088 0.000 1.234 388 W CB 0.011 29.541 29.460 0.117 0.000 1.212 388 W HN 0.083 nan 8.180 nan 0.000 0.557 389 R N 1.821 122.502 120.500 0.303 0.000 2.113 389 R HA -0.309 4.031 4.340 -0.000 0.000 0.244 389 R C 1.679 178.102 176.300 0.204 0.000 1.142 389 R CA 2.529 58.756 56.100 0.212 0.000 0.953 389 R CB -0.026 30.347 30.300 0.122 0.000 0.860 389 R HN 0.493 nan 8.270 nan 0.000 0.438 390 Q N 0.022 119.951 119.800 0.215 0.000 2.181 390 Q HA -0.100 4.239 4.340 -0.000 0.000 0.205 390 Q C 1.986 178.130 176.000 0.240 0.000 0.980 390 Q CA 1.814 57.732 55.803 0.192 0.000 0.862 390 Q CB -0.044 28.833 28.738 0.232 0.000 0.905 390 Q HN 0.489 nan 8.270 nan 0.000 0.429 391 I N -0.556 120.191 120.570 0.296 0.000 2.429 391 I HA -0.113 4.057 4.170 -0.000 0.000 0.247 391 I C 2.463 178.709 176.117 0.215 0.000 1.099 391 I CA 0.350 61.788 61.300 0.231 0.000 1.422 391 I CB -0.215 37.908 38.000 0.205 0.000 1.112 391 I HN 0.112 nan 8.210 nan 0.000 0.430 392 R N 1.507 122.181 120.500 0.289 0.000 2.091 392 R HA -0.202 4.138 4.340 -0.000 0.000 0.238 392 R C 1.721 178.111 176.300 0.149 0.000 1.136 392 R CA 1.891 58.176 56.100 0.310 0.000 0.959 392 R CB -0.378 30.168 30.300 0.410 0.000 0.856 392 R HN 0.327 nan 8.270 nan 0.000 0.437 393 N N -0.097 118.696 118.700 0.154 0.000 2.331 393 N HA -0.074 4.666 4.740 -0.000 0.000 0.180 393 N C 1.492 177.084 175.510 0.136 0.000 1.019 393 N CA 0.876 54.008 53.050 0.136 0.000 0.881 393 N CB -0.063 38.506 38.487 0.137 0.000 0.972 393 N HN 0.189 nan 8.380 nan 0.000 0.435 394 M N -0.180 119.482 119.600 0.104 0.000 2.447 394 M HA 0.078 4.558 4.480 -0.000 0.000 0.264 394 M C 1.760 178.086 176.300 0.043 0.000 1.095 394 M CA 0.340 55.681 55.300 0.069 0.000 1.125 394 M CB -0.499 32.120 32.600 0.032 0.000 1.389 394 M HN -0.119 nan 8.290 nan 0.000 0.459 395 V N 0.354 120.245 119.914 -0.038 0.000 2.358 395 V HA -0.241 3.878 4.120 -0.000 0.000 0.246 395 V C 2.261 178.240 176.094 -0.192 0.000 1.047 395 V CA 1.491 63.672 62.300 -0.199 0.000 1.035 395 V CB -0.425 31.097 31.823 -0.502 0.000 0.658 395 V HN 0.321 nan 8.190 nan 0.000 0.452 396 I N -1.025 119.464 120.570 -0.135 0.000 2.353 396 I HA -0.212 3.958 4.170 -0.000 0.000 0.248 396 I C 2.213 178.227 176.117 -0.172 0.000 1.119 396 I CA 1.415 62.630 61.300 -0.142 0.000 1.417 396 I CB -0.358 37.597 38.000 -0.075 0.000 1.078 396 I HN 0.319 nan 8.210 nan 0.000 0.421 397 F N 1.673 121.469 119.950 -0.257 0.000 2.126 397 F HA -0.245 4.282 4.527 -0.000 0.000 0.299 397 F C 2.636 178.304 175.800 -0.221 0.000 1.096 397 F CA 1.680 59.495 58.000 -0.310 0.000 1.255 397 F CB -0.285 38.663 39.000 -0.087 0.000 0.997 397 F HN -0.141 nan 8.300 nan 0.000 0.479 398 R N 0.141 120.735 120.500 0.157 0.000 2.092 398 R HA -0.158 4.182 4.340 -0.000 0.000 0.231 398 R C 2.011 178.255 176.300 -0.092 0.000 1.119 398 R CA 1.574 57.711 56.100 0.062 0.000 0.970 398 R CB -0.301 29.995 30.300 -0.006 0.000 0.864 398 R HN 0.274 nan 8.270 nan 0.000 0.440 399 N N -0.029 118.585 118.700 -0.143 0.000 2.084 399 N HA -0.136 4.604 4.740 -0.000 0.000 0.190 399 N C 1.738 177.146 175.510 -0.169 0.000 1.030 399 N CA 1.308 54.268 53.050 -0.149 0.000 0.849 399 N CB -0.364 38.031 38.487 -0.153 0.000 1.012 399 N HN 0.028 nan 8.380 nan 0.000 0.423 400 V N 0.919 120.675 119.914 -0.262 0.000 2.407 400 V HA -0.122 3.998 4.120 -0.000 0.000 0.248 400 V C 2.067 178.010 176.094 -0.253 0.000 1.055 400 V CA 1.503 63.631 62.300 -0.286 0.000 1.049 400 V CB -0.514 31.017 31.823 -0.487 0.000 0.662 400 V HN 0.316 nan 8.190 nan 0.000 0.455 401 V N -2.012 117.719 119.914 -0.305 0.000 3.596 401 V HA 0.244 4.363 4.120 -0.000 0.000 0.289 401 V C 0.629 176.665 176.094 -0.098 0.000 1.336 401 V CA -0.172 61.996 62.300 -0.219 0.000 1.137 401 V CB -0.429 31.213 31.823 -0.302 0.000 0.966 401 V HN 0.459 nan 8.190 nan 0.000 0.428 402 D N 1.643 121.989 120.400 -0.090 0.000 2.520 402 D HA 0.373 5.013 4.640 -0.000 0.000 0.243 402 D C 1.445 177.728 176.300 -0.029 0.000 1.160 402 D CA 2.107 56.078 54.000 -0.049 0.000 0.877 402 D CB 0.276 41.044 40.800 -0.054 0.000 1.150 402 D HN 0.612 nan 8.370 nan 0.000 0.494 403 G N 3.235 112.029 108.800 -0.010 0.000 2.254 403 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.225 403 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.225 403 G C 0.223 175.130 174.900 0.012 0.000 1.003 403 G CA -0.108 44.992 45.100 -0.001 0.000 0.622 403 G HN 0.582 nan 8.290 nan 0.000 0.507 404 Q N 1.939 121.747 119.800 0.013 0.000 2.364 404 Q HA 0.383 4.723 4.340 -0.000 0.000 0.267 404 Q C -1.898 174.140 176.000 0.064 0.000 0.999 404 Q CA -1.161 54.661 55.803 0.032 0.000 0.886 404 Q CB 1.057 29.808 28.738 0.022 0.000 1.243 404 Q HN 0.437 nan 8.270 nan 0.000 0.415 405 P HA 0.114 nan 4.420 nan 0.000 0.274 405 P C -0.750 176.652 177.300 0.170 0.000 1.246 405 P CA -0.401 62.766 63.100 0.111 0.000 0.795 405 P CB 0.478 32.235 31.700 0.095 0.000 1.006 406 F N 2.082 122.040 119.950 0.013 0.000 2.444 406 F HA 0.368 4.895 4.527 -0.000 0.000 0.360 406 F C 0.166 176.025 175.800 0.099 0.000 1.106 406 F CA 0.761 58.770 58.000 0.016 0.000 1.170 406 F CB 0.327 39.243 39.000 -0.140 0.000 1.113 406 F HN 0.414 nan 8.300 nan 0.000 0.521 407 T N 1.475 115.898 114.554 -0.217 0.000 2.671 407 T HA 0.291 4.640 4.350 -0.000 0.000 0.300 407 T C -0.424 174.260 174.700 -0.026 0.000 1.238 407 T CA -1.204 60.853 62.100 -0.071 0.000 1.020 407 T CB 1.212 70.117 68.868 0.061 0.000 1.503 407 T HN 0.494 nan 8.240 nan 0.000 0.497 408 N N 0.584 119.353 118.700 0.115 0.000 2.716 408 N HA -0.130 4.610 4.740 -0.000 0.000 0.250 408 N C -0.492 175.175 175.510 0.262 0.000 1.033 408 N CA 0.668 53.848 53.050 0.216 0.000 0.727 408 N CB -0.801 37.859 38.487 0.288 0.000 0.950 408 N HN 0.733 nan 8.380 nan 0.000 0.541 409 W N 1.122 122.448 121.300 0.043 0.000 2.216 409 W HA 0.347 5.007 4.660 -0.001 0.000 0.326 409 W C -0.523 176.131 176.519 0.225 0.000 1.319 409 W CA -0.222 57.180 57.345 0.094 0.000 1.213 409 W CB 0.294 29.798 29.460 0.073 0.000 1.171 409 W HN 0.217 nan 8.180 nan 0.000 0.557 410 Y N 5.274 125.161 120.300 -0.688 0.000 2.504 410 Y HA 0.405 4.954 4.550 -0.000 0.000 0.344 410 Y C -1.636 173.840 175.900 -0.706 0.000 1.023 410 Y CA -0.883 56.951 58.100 -0.442 0.000 1.020 410 Y CB 1.449 39.834 38.460 -0.125 0.000 1.282 410 Y HN 0.538 nan 8.280 nan 0.000 0.454 411 D N 2.027 121.523 120.400 -1.506 0.000 2.655 411 D HA 0.200 4.839 4.640 -0.000 0.000 0.229 411 D C -1.121 174.650 176.300 -0.882 0.000 1.229 411 D CA -0.826 52.575 54.000 -0.999 0.000 0.807 411 D CB 1.068 41.723 40.800 -0.241 0.000 1.514 411 D HN 0.456 nan 8.370 nan 0.000 0.444 412 N N 1.274 119.749 118.700 -0.374 0.000 2.276 412 N HA 0.183 4.923 4.740 -0.000 0.000 0.212 412 N C 1.352 176.891 175.510 0.049 0.000 1.127 412 N CA 0.225 53.263 53.050 -0.021 0.000 0.834 412 N CB 0.246 38.884 38.487 0.253 0.000 1.014 412 N HN 1.031 nan 8.380 nan 0.000 0.491 413 G N -1.515 107.285 108.800 0.001 0.000 2.184 413 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.264 413 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.264 413 G C 0.382 175.301 174.900 0.032 0.000 0.975 413 G CA 0.747 45.879 45.100 0.053 0.000 0.642 413 G HN 0.639 nan 8.290 nan 0.000 0.536 414 S N -0.916 114.793 115.700 0.014 0.000 3.906 414 S HA 0.440 4.909 4.470 -0.000 0.000 0.188 414 S C 0.899 175.422 174.600 -0.130 0.000 1.054 414 S CA 0.667 58.855 58.200 -0.020 0.000 1.503 414 S CB 0.192 63.467 63.200 0.125 0.000 1.144 414 S HN 0.299 nan 8.310 nan 0.000 0.833 415 N N 0.606 119.199 118.700 -0.178 0.000 2.291 415 N HA 0.349 5.089 4.740 -0.000 0.000 0.244 415 N C -1.268 174.098 175.510 -0.239 0.000 1.216 415 N CA -0.042 52.867 53.050 -0.236 0.000 0.879 415 N CB 1.113 39.437 38.487 -0.271 0.000 1.167 415 N HN 0.261 nan 8.380 nan 0.000 0.515 416 Q N 1.567 121.256 119.800 -0.184 0.000 2.413 416 Q HA 0.430 4.770 4.340 -0.000 0.000 0.258 416 Q C -0.918 174.966 176.000 -0.192 0.000 1.037 416 Q CA -0.682 55.014 55.803 -0.177 0.000 0.764 416 Q CB 1.939 30.668 28.738 -0.015 0.000 1.217 416 Q HN 0.130 nan 8.270 nan 0.000 0.490 417 V N -1.142 118.622 119.914 -0.251 0.000 3.102 417 V HA 1.064 5.184 4.120 -0.000 0.000 0.312 417 V C -1.155 174.749 176.094 -0.317 0.000 1.135 417 V CA -0.855 61.209 62.300 -0.395 0.000 1.022 417 V CB 1.994 33.523 31.823 -0.489 0.000 1.056 417 V HN 0.675 nan 8.190 nan 0.000 0.436 418 A N 2.043 124.585 122.820 -0.464 0.000 2.604 418 A HA 1.018 5.338 4.320 -0.000 0.000 0.295 418 A C -1.212 176.129 177.584 -0.405 0.000 1.067 418 A CA -0.215 51.532 52.037 -0.483 0.000 0.683 418 A CB 1.728 20.451 19.000 -0.462 0.000 1.281 418 A HN 2.420 nan 8.150 nan 0.000 0.407 419 F N -1.090 118.442 119.950 -0.696 0.000 2.741 419 F HA 0.840 5.367 4.527 -0.000 0.000 0.311 419 F C -0.098 175.330 175.800 -0.620 0.000 1.149 419 F CA -0.308 57.395 58.000 -0.494 0.000 0.930 419 F CB 0.792 39.626 39.000 -0.277 0.000 1.312 419 F HN 1.141 nan 8.300 nan 0.000 0.450 420 G N 0.587 109.384 108.800 -0.005 0.000 2.630 420 G HA2 0.665 4.624 3.960 -0.000 0.000 0.296 420 G HA3 0.665 4.624 3.960 -0.000 0.000 0.296 420 G C -1.569 173.458 174.900 0.212 0.000 1.285 420 G CA -1.319 43.865 45.100 0.141 0.000 0.958 420 G HN 0.594 nan 8.290 nan 0.000 0.479 421 R N 0.530 121.144 120.500 0.189 0.000 2.335 421 R HA 0.473 4.813 4.340 -0.000 0.000 0.302 421 R C 0.939 177.290 176.300 0.085 0.000 1.147 421 R CA 0.093 56.285 56.100 0.153 0.000 1.111 421 R CB 0.249 30.633 30.300 0.139 0.000 1.122 421 R HN 1.264 nan 8.270 nan 0.000 0.557 422 G N 3.510 112.363 108.800 0.088 0.000 2.622 422 G HA2 -0.434 3.525 3.960 -0.000 0.000 0.307 422 G HA3 -0.434 3.525 3.960 -0.000 0.000 0.307 422 G C 0.288 175.223 174.900 0.058 0.000 1.226 422 G CA 0.681 45.819 45.100 0.063 0.000 0.997 422 G HN 0.641 nan 8.290 nan 0.000 0.551 423 N N 0.558 119.280 118.700 0.037 0.000 2.338 423 N HA 0.232 4.972 4.740 -0.000 0.000 0.251 423 N C 1.270 176.794 175.510 0.024 0.000 1.199 423 N CA 0.059 53.129 53.050 0.032 0.000 0.879 423 N CB 0.521 39.027 38.487 0.032 0.000 1.159 423 N HN 0.586 nan 8.380 nan 0.000 0.514 424 R N -0.620 119.880 120.500 0.000 0.000 2.373 424 R HA 0.367 4.707 4.340 -0.000 0.000 0.221 424 R C 0.314 176.561 176.300 -0.090 0.000 0.893 424 R CA 0.380 56.460 56.100 -0.033 0.000 1.049 424 R CB 1.263 31.518 30.300 -0.076 0.000 1.119 424 R HN 0.264 nan 8.270 nan 0.000 0.535 425 G N 0.535 109.292 108.800 -0.072 0.000 2.673 425 G HA2 0.531 4.491 3.960 -0.000 0.000 0.292 425 G HA3 0.531 4.491 3.960 -0.000 0.000 0.292 425 G C -2.060 172.951 174.900 0.185 0.000 1.450 425 G CA -0.418 44.633 45.100 -0.082 0.000 0.837 425 G HN -0.000 nan 8.290 nan 0.000 0.505 426 F N 0.516 120.512 119.950 0.078 0.000 2.615 426 F HA 0.770 5.297 4.527 -0.000 0.000 0.312 426 F C -1.146 174.572 175.800 -0.138 0.000 1.119 426 F CA -0.919 57.049 58.000 -0.053 0.000 0.979 426 F CB 2.023 40.963 39.000 -0.100 0.000 1.266 426 F HN 0.517 nan 8.300 nan 0.000 0.444 427 I N 5.692 125.661 120.570 -1.002 0.000 2.647 427 I HA 0.764 4.934 4.170 -0.000 0.000 0.295 427 I C -1.771 173.610 176.117 -1.228 0.000 1.078 427 I CA -0.735 59.975 61.300 -0.984 0.000 1.048 427 I CB 1.910 39.283 38.000 -1.044 0.000 1.239 427 I HN 0.372 nan 8.210 nan 0.000 0.421 428 V N 6.894 126.193 119.914 -1.026 0.000 2.656 428 V HA 0.546 4.666 4.120 -0.000 0.000 0.307 428 V C -1.046 174.557 176.094 -0.819 0.000 1.051 428 V CA -0.532 61.227 62.300 -0.902 0.000 0.893 428 V CB 1.878 33.156 31.823 -0.908 0.000 0.999 428 V HN 0.490 nan 8.190 nan 0.000 0.426 429 F N 2.328 122.018 119.950 -0.433 0.000 2.551 429 F HA 0.582 5.109 4.527 -0.000 0.000 0.316 429 F C 0.095 175.666 175.800 -0.383 0.000 1.089 429 F CA -0.618 57.205 58.000 -0.294 0.000 0.915 429 F CB 2.075 40.920 39.000 -0.259 0.000 1.186 429 F HN 0.450 nan 8.300 nan 0.000 0.456 430 N N 1.849 120.505 118.700 -0.072 0.000 2.623 430 N HA 0.200 4.940 4.740 -0.000 0.000 0.256 430 N C -0.869 174.563 175.510 -0.130 0.000 1.045 430 N CA -0.236 52.718 53.050 -0.160 0.000 0.863 430 N CB 0.533 38.951 38.487 -0.115 0.000 1.182 430 N HN 0.549 nan 8.380 nan 0.000 0.523 431 N N 1.760 120.339 118.700 -0.201 0.000 2.234 431 N HA 0.162 4.902 4.740 -0.000 0.000 0.227 431 N C -0.984 174.355 175.510 -0.286 0.000 1.151 431 N CA -0.149 52.778 53.050 -0.206 0.000 0.865 431 N CB 0.355 38.710 38.487 -0.220 0.000 1.066 431 N HN 0.499 nan 8.380 nan 0.000 0.515 432 D N -0.404 119.728 120.400 -0.447 0.000 2.340 432 D HA 0.127 4.767 4.640 -0.000 0.000 0.251 432 D C -0.081 175.904 176.300 -0.526 0.000 1.080 432 D CA -0.117 53.431 54.000 -0.754 0.000 0.971 432 D CB 0.928 40.744 40.800 -1.640 0.000 1.137 432 D HN 0.050 nan 8.370 nan 0.000 0.475 433 D N 0.755 120.952 120.400 -0.338 0.000 2.413 433 D HA 0.122 4.762 4.640 -0.000 0.000 0.237 433 D C -0.021 176.433 176.300 0.257 0.000 1.171 433 D CA 0.010 54.032 54.000 0.037 0.000 0.839 433 D CB -0.092 40.810 40.800 0.170 0.000 0.950 433 D HN 0.329 nan 8.370 nan 0.000 0.499 434 W N -1.381 119.955 121.300 0.061 0.000 3.039 434 W HA 0.563 5.223 4.660 -0.001 0.000 0.354 434 W C -0.487 176.090 176.519 0.097 0.000 1.206 434 W CA -1.003 56.383 57.345 0.069 0.000 1.134 434 W CB 0.102 29.600 29.460 0.065 0.000 1.493 434 W HN -0.437 nan 8.180 nan 0.000 0.591 435 S N 0.967 116.893 115.700 0.378 0.000 2.617 435 S HA 0.504 4.974 4.470 -0.000 0.000 0.269 435 S C -1.349 173.456 174.600 0.342 0.000 1.292 435 S CA -0.455 57.903 58.200 0.264 0.000 1.010 435 S CB 0.544 63.868 63.200 0.207 0.000 0.944 435 S HN 0.394 nan 8.310 nan 0.000 0.536 436 F N 1.856 121.871 119.950 0.108 0.000 2.467 436 F HA 0.580 5.107 4.527 -0.000 0.000 0.336 436 F C -0.125 175.721 175.800 0.076 0.000 1.123 436 F CA -0.223 57.834 58.000 0.095 0.000 0.964 436 F CB 1.294 40.312 39.000 0.030 0.000 1.136 436 F HN 0.437 nan 8.300 nan 0.000 0.447 437 S N 7.614 122.956 115.700 -0.598 0.000 2.673 437 S HA 0.721 5.191 4.470 -0.000 0.000 0.256 437 S C -1.886 172.306 174.600 -0.681 0.000 1.141 437 S CA -0.421 57.495 58.200 -0.473 0.000 1.109 437 S CB 0.478 63.664 63.200 -0.023 0.000 1.101 437 S HN 0.790 nan 8.310 nan 0.000 0.471 438 L N 3.172 123.756 121.223 -1.065 0.000 2.582 438 L HA 0.591 4.931 4.340 -0.000 0.000 0.257 438 L C -0.600 175.970 176.870 -0.500 0.000 0.974 438 L CA -0.121 54.316 54.840 -0.671 0.000 0.851 438 L CB 2.365 44.003 42.059 -0.701 0.000 1.424 438 L HN 0.495 nan 8.230 nan 0.000 0.412 439 T N 4.151 118.611 114.554 -0.158 0.000 2.729 439 T HA 0.600 4.950 4.350 -0.000 0.000 0.296 439 T C -0.625 174.061 174.700 -0.023 0.000 0.928 439 T CA -0.167 61.923 62.100 -0.017 0.000 1.045 439 T CB 0.303 69.212 68.868 0.068 0.000 0.902 439 T HN 0.159 nan 8.240 nan 0.000 0.500 440 L N 3.009 124.272 121.223 0.066 0.000 2.319 440 L HA 0.547 4.887 4.340 -0.000 0.000 0.267 440 L C 0.114 176.956 176.870 -0.046 0.000 1.011 440 L CA -1.116 53.741 54.840 0.028 0.000 0.818 440 L CB 1.535 43.669 42.059 0.124 0.000 1.316 440 L HN 0.513 nan 8.230 nan 0.000 0.432 441 Q N 0.050 119.810 119.800 -0.067 0.000 2.295 441 Q HA 0.310 4.649 4.340 -0.000 0.000 0.259 441 Q C 0.591 176.387 176.000 -0.339 0.000 0.976 441 Q CA 0.453 56.184 55.803 -0.120 0.000 0.923 441 Q CB 1.099 29.827 28.738 -0.017 0.000 1.185 441 Q HN 0.764 nan 8.270 nan 0.000 0.410 442 T N 0.167 114.428 114.554 -0.488 0.000 3.015 442 T HA 0.278 4.627 4.350 -0.000 0.000 0.250 442 T C 1.261 175.797 174.700 -0.273 0.000 1.057 442 T CA 0.386 61.974 62.100 -0.853 0.000 1.066 442 T CB -0.081 68.284 68.868 -0.837 0.000 0.959 442 T HN 1.049 nan 8.240 nan 0.000 0.488 443 G N 1.266 109.983 108.800 -0.138 0.000 2.155 443 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.257 443 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.257 443 G C -0.191 174.691 174.900 -0.030 0.000 0.983 443 G CA 0.337 45.416 45.100 -0.035 0.000 0.676 443 G HN 0.555 nan 8.290 nan 0.000 0.528 444 L N 0.704 121.878 121.223 -0.082 0.000 2.375 444 L HA 0.668 5.008 4.340 -0.000 0.000 0.268 444 L C -1.683 175.204 176.870 0.029 0.000 1.058 444 L CA -2.557 52.254 54.840 -0.049 0.000 0.803 444 L CB 0.860 42.793 42.059 -0.210 0.000 1.212 444 L HN -0.113 nan 8.230 nan 0.000 0.451 445 P HA 0.262 nan 4.420 nan 0.000 0.274 445 P C -0.988 176.417 177.300 0.175 0.000 1.231 445 P CA -0.574 62.597 63.100 0.118 0.000 0.790 445 P CB 0.475 32.240 31.700 0.108 0.000 0.951 446 A N 1.772 124.653 122.820 0.101 0.000 2.507 446 A HA 0.508 4.828 4.320 -0.000 0.000 0.235 446 A C 0.823 178.459 177.584 0.087 0.000 1.070 446 A CA 1.186 53.282 52.037 0.098 0.000 0.768 446 A CB -1.044 17.983 19.000 0.045 0.000 1.011 446 A HN 0.838 nan 8.150 nan 0.000 0.502 447 G N -0.542 108.312 108.800 0.090 0.000 2.369 447 G HA2 0.425 4.385 3.960 -0.000 0.000 0.295 447 G HA3 0.425 4.385 3.960 -0.000 0.000 0.295 447 G C -0.705 174.189 174.900 -0.011 0.000 1.298 447 G CA -0.222 44.854 45.100 -0.039 0.000 0.940 447 G HN 1.062 nan 8.290 nan 0.000 0.536 448 T N 0.977 115.444 114.554 -0.145 0.000 2.767 448 T HA 0.644 4.994 4.350 -0.000 0.000 0.284 448 T C -1.139 173.392 174.700 -0.282 0.000 0.973 448 T CA 0.134 62.159 62.100 -0.125 0.000 0.996 448 T CB 0.730 69.565 68.868 -0.055 0.000 0.927 448 T HN 0.400 nan 8.240 nan 0.000 0.456 449 Y N 0.571 120.748 120.300 -0.205 0.000 2.429 449 Y HA 0.431 4.980 4.550 -0.000 0.000 0.342 449 Y C 0.405 176.187 175.900 -0.197 0.000 1.004 449 Y CA -1.124 56.872 58.100 -0.173 0.000 1.075 449 Y CB 1.078 39.458 38.460 -0.134 0.000 1.214 449 Y HN 0.577 nan 8.280 nan 0.000 0.455 450 c N 2.225 120.816 118.600 -0.015 0.000 2.435 450 c HA 0.169 4.738 4.570 -0.000 0.000 0.375 450 c C 0.307 174.368 174.090 -0.049 0.000 1.281 450 c CA -0.728 55.564 56.329 -0.061 0.000 1.963 450 c CB -0.388 42.080 42.510 -0.071 0.000 2.490 450 c HN 0.760 nan 8.230 nan 0.000 0.557 451 D N 1.721 122.087 120.400 -0.057 0.000 2.358 451 D HA 0.143 4.783 4.640 -0.000 0.000 0.258 451 D C 1.002 177.265 176.300 -0.063 0.000 1.223 451 D CA -0.248 53.719 54.000 -0.056 0.000 0.886 451 D CB 0.958 41.717 40.800 -0.069 0.000 1.120 451 D HN 0.438 nan 8.370 nan 0.000 0.482 452 V N 2.487 122.373 119.914 -0.046 0.000 3.573 452 V HA 0.014 4.133 4.120 -0.000 0.000 0.270 452 V C 1.491 177.554 176.094 -0.051 0.000 1.221 452 V CA 0.251 62.545 62.300 -0.010 0.000 1.163 452 V CB -0.637 31.243 31.823 0.095 0.000 0.847 452 V HN 0.500 nan 8.190 nan 0.000 0.468 453 I N 2.111 122.586 120.570 -0.157 0.000 2.556 453 I HA -0.012 4.157 4.170 -0.000 0.000 0.251 453 I C 2.747 178.756 176.117 -0.180 0.000 1.105 453 I CA 1.882 63.025 61.300 -0.261 0.000 1.436 453 I CB -1.053 36.566 38.000 -0.635 0.000 1.139 453 I HN 0.565 nan 8.210 nan 0.000 0.438 454 S N -0.138 115.467 115.700 -0.159 0.000 2.446 454 S HA 0.216 4.685 4.470 -0.000 0.000 0.225 454 S C 1.154 175.718 174.600 -0.059 0.000 1.016 454 S CA 0.511 58.650 58.200 -0.102 0.000 0.943 454 S CB -0.131 63.015 63.200 -0.090 0.000 0.786 454 S HN 0.414 nan 8.310 nan 0.000 0.508 455 G N -0.213 108.557 108.800 -0.051 0.000 3.003 455 G HA2 0.593 4.552 3.960 -0.000 0.000 0.243 455 G HA3 0.593 4.552 3.960 -0.000 0.000 0.243 455 G C -2.035 172.859 174.900 -0.011 0.000 1.176 455 G CA -0.519 44.565 45.100 -0.026 0.000 0.812 455 G HN 0.217 nan 8.290 nan 0.000 0.584 456 D N -0.538 119.858 120.400 -0.007 0.000 2.602 456 D HA 0.290 4.929 4.640 -0.000 0.000 0.236 456 D C -1.094 175.200 176.300 -0.010 0.000 1.209 456 D CA -0.574 53.429 54.000 0.004 0.000 0.831 456 D CB 2.625 43.438 40.800 0.021 0.000 1.478 456 D HN 0.148 nan 8.370 nan 0.000 0.438 457 K N 1.942 122.336 120.400 -0.010 0.000 2.250 457 K HA 0.420 4.740 4.320 -0.000 0.000 0.280 457 K C -0.904 175.690 176.600 -0.010 0.000 1.098 457 K CA -0.256 56.018 56.287 -0.022 0.000 0.916 457 K CB -0.163 32.317 32.500 -0.033 0.000 1.209 457 K HN 0.441 nan 8.250 nan 0.000 0.461 458 I N 4.444 125.007 120.570 -0.011 0.000 2.439 458 I HA 0.119 4.289 4.170 -0.000 0.000 0.285 458 I C -0.473 175.639 176.117 -0.008 0.000 1.021 458 I CA -0.564 60.734 61.300 -0.004 0.000 1.091 458 I CB 1.293 39.295 38.000 0.003 0.000 1.242 458 I HN 0.630 nan 8.210 nan 0.000 0.439 459 N N 4.727 123.422 118.700 -0.008 0.000 2.756 459 N HA -0.164 4.576 4.740 -0.000 0.000 0.248 459 N C 0.681 176.182 175.510 -0.015 0.000 1.062 459 N CA 1.159 54.204 53.050 -0.009 0.000 0.696 459 N CB -1.553 36.931 38.487 -0.006 0.000 0.946 459 N HN 1.130 nan 8.380 nan 0.000 0.548 460 G N -1.214 107.573 108.800 -0.022 0.000 2.225 460 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.267 460 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.267 460 G C -0.194 174.687 174.900 -0.030 0.000 1.024 460 G CA 0.556 45.638 45.100 -0.030 0.000 0.784 460 G HN 0.695 nan 8.290 nan 0.000 0.507 461 N N -1.648 117.034 118.700 -0.029 0.000 2.591 461 N HA 0.480 5.219 4.740 -0.000 0.000 0.263 461 N C -0.560 174.932 175.510 -0.031 0.000 1.308 461 N CA -0.020 53.014 53.050 -0.027 0.000 0.837 461 N CB 1.588 40.065 38.487 -0.017 0.000 1.548 461 N HN 0.155 nan 8.380 nan 0.000 0.493 462 c N 0.320 118.899 118.600 -0.036 0.000 2.358 462 c HA 0.469 5.039 4.570 -0.000 0.000 0.342 462 c C 2.004 176.078 174.090 -0.027 0.000 1.234 462 c CA -0.505 55.800 56.329 -0.039 0.000 1.969 462 c CB 0.652 43.127 42.510 -0.059 0.000 2.346 462 c HN 0.841 nan 8.230 nan 0.000 0.525 463 T N -0.996 113.544 114.554 -0.022 0.000 3.081 463 T HA 0.324 4.674 4.350 -0.000 0.000 0.250 463 T C 0.786 175.474 174.700 -0.020 0.000 1.100 463 T CA 0.631 62.722 62.100 -0.015 0.000 1.038 463 T CB 0.122 68.985 68.868 -0.008 0.000 0.962 463 T HN 0.883 nan 8.240 nan 0.000 0.516 464 G N 0.788 109.570 108.800 -0.030 0.000 3.252 464 G HA2 0.660 4.619 3.960 -0.000 0.000 0.181 464 G HA3 0.660 4.619 3.960 -0.000 0.000 0.181 464 G C -0.723 174.152 174.900 -0.043 0.000 1.187 464 G CA -1.294 43.785 45.100 -0.035 0.000 0.886 464 G HN 0.388 nan 8.290 nan 0.000 0.615 465 I N 0.714 121.254 120.570 -0.049 0.000 2.872 465 I HA 0.133 4.303 4.170 -0.000 0.000 0.291 465 I C 0.196 176.256 176.117 -0.095 0.000 1.216 465 I CA 0.711 61.977 61.300 -0.056 0.000 1.424 465 I CB 0.711 38.685 38.000 -0.044 0.000 1.351 465 I HN 0.162 nan 8.210 nan 0.000 0.592 466 K N 6.020 126.332 120.400 -0.147 0.000 2.324 466 K HA 0.597 4.917 4.320 -0.000 0.000 0.253 466 K C -1.174 175.147 176.600 -0.465 0.000 0.932 466 K CA -0.652 55.459 56.287 -0.294 0.000 0.799 466 K CB 1.891 34.184 32.500 -0.346 0.000 1.154 466 K HN 0.318 nan 8.250 nan 0.000 0.425 467 I N 3.510 123.804 120.570 -0.460 0.000 2.433 467 I HA 0.270 4.439 4.170 -0.000 0.000 0.292 467 I C -0.863 174.965 176.117 -0.482 0.000 1.001 467 I CA -0.823 60.207 61.300 -0.451 0.000 1.119 467 I CB 1.203 39.026 38.000 -0.296 0.000 1.289 467 I HN 0.553 nan 8.210 nan 0.000 0.438 468 Y N 4.786 125.036 120.300 -0.083 0.000 2.369 468 Y HA 0.442 4.991 4.550 -0.000 0.000 0.337 468 Y C 0.245 176.110 175.900 -0.057 0.000 0.961 468 Y CA -0.912 57.166 58.100 -0.037 0.000 1.186 468 Y CB 1.401 39.829 38.460 -0.053 0.000 1.139 468 Y HN 0.169 nan 8.280 nan 0.000 0.494 469 V N 3.938 123.934 119.914 0.136 0.000 2.407 469 V HA 0.344 4.464 4.120 -0.000 0.000 0.278 469 V C 0.304 176.439 176.094 0.069 0.000 1.037 469 V CA -0.780 61.556 62.300 0.060 0.000 0.900 469 V CB 1.144 33.017 31.823 0.084 0.000 0.983 469 V HN 0.917 nan 8.190 nan 0.000 0.459 470 S N 2.634 118.348 115.700 0.023 0.000 2.652 470 S HA 0.205 4.675 4.470 -0.000 0.000 0.267 470 S C 0.775 175.383 174.600 0.014 0.000 1.201 470 S CA -0.468 57.742 58.200 0.016 0.000 0.996 470 S CB 0.650 63.849 63.200 -0.003 0.000 1.054 470 S HN 0.652 nan 8.310 nan 0.000 0.561 471 D N 1.313 121.718 120.400 0.008 0.000 2.178 471 D HA -0.074 4.566 4.640 -0.000 0.000 0.201 471 D C 1.020 177.323 176.300 0.005 0.000 0.980 471 D CA 1.564 55.569 54.000 0.008 0.000 0.842 471 D CB -0.524 40.278 40.800 0.003 0.000 0.948 471 D HN 0.813 nan 8.370 nan 0.000 0.472 472 D N -1.393 119.006 120.400 -0.002 0.000 2.319 472 D HA 0.188 4.828 4.640 -0.000 0.000 0.230 472 D C 1.472 177.763 176.300 -0.015 0.000 1.094 472 D CA 0.548 54.545 54.000 -0.004 0.000 0.856 472 D CB -0.140 40.658 40.800 -0.003 0.000 0.915 472 D HN 0.180 nan 8.370 nan 0.000 0.517 473 G N -0.109 108.678 108.800 -0.021 0.000 2.179 473 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.260 473 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.260 473 G C 0.262 175.106 174.900 -0.093 0.000 0.977 473 G CA 0.220 45.289 45.100 -0.052 0.000 0.641 473 G HN 0.455 nan 8.290 nan 0.000 0.533 474 K N 0.647 121.009 120.400 -0.064 0.000 2.185 474 K HA 0.725 5.045 4.320 -0.000 0.000 0.271 474 K C 0.355 176.907 176.600 -0.080 0.000 1.013 474 K CA 0.564 56.810 56.287 -0.070 0.000 0.943 474 K CB 1.375 33.855 32.500 -0.033 0.000 0.998 474 K HN 0.857 nan 8.250 nan 0.000 0.468 475 A N 1.789 124.547 122.820 -0.102 0.000 2.594 475 A HA 0.355 4.675 4.320 -0.000 0.000 0.295 475 A C -1.879 175.575 177.584 -0.218 0.000 1.071 475 A CA -0.681 51.241 52.037 -0.192 0.000 0.685 475 A CB 0.949 19.728 19.000 -0.368 0.000 1.285 475 A HN 0.839 nan 8.150 nan 0.000 0.405 476 H N 0.092 118.965 119.070 -0.328 0.000 2.473 476 H HA 0.700 5.256 4.556 -0.000 0.000 0.327 476 H C -1.559 173.526 175.328 -0.405 0.000 1.105 476 H CA -0.031 55.878 56.048 -0.232 0.000 1.280 476 H CB 0.533 30.221 29.762 -0.125 0.000 1.450 476 H HN 0.424 nan 8.280 nan 0.000 0.492 477 F N 2.439 122.153 119.950 -0.394 0.000 2.507 477 F HA 0.350 4.877 4.527 -0.000 0.000 0.325 477 F C -0.100 175.609 175.800 -0.150 0.000 1.116 477 F CA -0.671 57.281 58.000 -0.080 0.000 0.930 477 F CB 2.144 41.268 39.000 0.207 0.000 1.146 477 F HN 0.408 nan 8.300 nan 0.000 0.447 478 S N 4.821 120.659 115.700 0.231 0.000 2.756 478 S HA 0.754 5.224 4.470 -0.000 0.000 0.303 478 S C -1.063 173.680 174.600 0.238 0.000 1.135 478 S CA -0.361 57.963 58.200 0.206 0.000 1.066 478 S CB 0.137 63.460 63.200 0.204 0.000 1.008 478 S HN 0.513 nan 8.310 nan 0.000 0.482 479 I N 3.638 124.387 120.570 0.297 0.000 2.439 479 I HA 0.339 4.509 4.170 -0.000 0.000 0.285 479 I C 0.137 176.357 176.117 0.172 0.000 1.021 479 I CA -0.574 60.849 61.300 0.204 0.000 1.091 479 I CB 2.059 40.156 38.000 0.161 0.000 1.242 479 I HN 0.551 nan 8.210 nan 0.000 0.439 480 S N 4.741 120.512 115.700 0.119 0.000 2.565 480 S HA 0.123 4.593 4.470 -0.000 0.000 0.274 480 S C 1.326 175.972 174.600 0.077 0.000 1.309 480 S CA -0.664 57.599 58.200 0.104 0.000 1.043 480 S CB 0.612 63.863 63.200 0.085 0.000 0.939 480 S HN 0.760 nan 8.310 nan 0.000 0.504 481 N N 3.282 122.024 118.700 0.070 0.000 2.609 481 N HA -0.058 4.682 4.740 -0.000 0.000 0.190 481 N C 0.613 176.148 175.510 0.042 0.000 1.157 481 N CA 0.425 53.496 53.050 0.034 0.000 0.918 481 N CB -0.148 38.352 38.487 0.022 0.000 0.978 481 N HN 0.398 nan 8.380 nan 0.000 0.448 482 S N -0.402 115.329 115.700 0.052 0.000 2.540 482 S HA 0.319 4.788 4.470 -0.000 0.000 0.218 482 S C 0.839 175.462 174.600 0.040 0.000 0.977 482 S CA -0.389 57.838 58.200 0.045 0.000 0.918 482 S CB 0.249 63.478 63.200 0.048 0.000 0.806 482 S HN 0.620 nan 8.310 nan 0.000 0.496 483 A N 1.621 124.466 122.820 0.042 0.000 2.483 483 A HA 0.223 4.543 4.320 -0.000 0.000 0.238 483 A C 1.415 179.019 177.584 0.033 0.000 1.070 483 A CA -0.112 51.945 52.037 0.033 0.000 0.770 483 A CB 0.143 19.163 19.000 0.033 0.000 1.008 483 A HN 0.216 nan 8.150 nan 0.000 0.497 484 E N 0.914 121.125 120.200 0.020 0.000 2.085 484 E HA -0.134 4.216 4.350 -0.000 0.000 0.194 484 E C -0.343 176.286 176.600 0.049 0.000 0.994 484 E CA 1.805 58.218 56.400 0.022 0.000 0.801 484 E CB 0.079 29.778 29.700 -0.001 0.000 0.743 484 E HN 0.629 nan 8.360 nan 0.000 0.453 485 D N 0.418 120.839 120.400 0.034 0.000 2.454 485 D HA 0.156 4.796 4.640 -0.000 0.000 0.247 485 D C -2.232 174.125 176.300 0.095 0.000 1.129 485 D CA -1.628 52.422 54.000 0.083 0.000 0.877 485 D CB 1.540 42.293 40.800 -0.079 0.000 1.082 485 D HN 0.049 nan 8.370 nan 0.000 0.537 486 P HA 0.031 nan 4.420 nan 0.000 0.288 486 P C -0.672 176.774 177.300 0.243 0.000 1.448 486 P CA 0.231 63.435 63.100 0.173 0.000 0.764 486 P CB -0.668 31.103 31.700 0.118 0.000 1.472 487 F N -2.298 117.586 119.950 -0.110 0.000 2.654 487 F HA 0.649 5.176 4.527 -0.000 0.000 0.308 487 F C -1.372 174.262 175.800 -0.277 0.000 1.108 487 F CA -2.436 55.392 58.000 -0.287 0.000 0.957 487 F CB 0.762 39.495 39.000 -0.446 0.000 1.309 487 F HN -0.380 nan 8.300 nan 0.000 0.446 488 I N 2.298 122.649 120.570 -0.364 0.000 2.498 488 I HA 0.783 4.953 4.170 -0.000 0.000 0.290 488 I C -0.759 175.173 176.117 -0.309 0.000 1.032 488 I CA -1.097 60.020 61.300 -0.304 0.000 1.073 488 I CB 2.042 40.021 38.000 -0.034 0.000 1.251 488 I HN 1.008 nan 8.210 nan 0.000 0.426 489 A N 7.657 130.339 122.820 -0.232 0.000 2.374 489 A HA 0.910 5.230 4.320 -0.000 0.000 0.305 489 A C -0.849 176.778 177.584 0.071 0.000 1.053 489 A CA -0.487 51.472 52.037 -0.129 0.000 0.726 489 A CB 1.212 20.059 19.000 -0.256 0.000 1.229 489 A HN 0.720 nan 8.150 nan 0.000 0.431 490 I N 0.149 120.830 120.570 0.185 0.000 2.730 490 I HA 0.920 5.090 4.170 -0.000 0.000 0.298 490 I C -0.672 175.536 176.117 0.151 0.000 1.089 490 I CA -0.911 60.447 61.300 0.098 0.000 1.041 490 I CB 2.351 40.342 38.000 -0.016 0.000 1.235 490 I HN 0.932 nan 8.210 nan 0.000 0.423 491 H N 2.924 122.053 119.070 0.098 0.000 2.966 491 H HA 0.758 5.314 4.556 -0.000 0.000 0.330 491 H C 0.490 175.895 175.328 0.129 0.000 1.292 491 H CA -0.397 55.633 56.048 -0.031 0.000 1.127 491 H CB 1.228 30.830 29.762 -0.266 0.000 1.863 491 H HN 0.652 nan 8.280 nan 0.000 0.543 492 A N 0.127 123.113 122.820 0.278 0.000 1.958 492 A HA -0.203 4.117 4.320 -0.000 0.000 0.221 492 A C 1.552 179.260 177.584 0.206 0.000 1.178 492 A CA 1.991 54.177 52.037 0.248 0.000 0.642 492 A CB -0.671 18.404 19.000 0.125 0.000 0.816 492 A HN 0.729 nan 8.150 nan 0.000 0.453 493 E N -0.200 120.219 120.200 0.366 0.000 2.489 493 E HA 0.002 4.352 4.350 -0.000 0.000 0.193 493 E C 1.474 178.105 176.600 0.052 0.000 1.057 493 E CA 0.824 57.356 56.400 0.221 0.000 0.866 493 E CB 0.000 29.860 29.700 0.267 0.000 0.916 493 E HN 0.725 nan 8.360 nan 0.000 0.500 494 S N -0.433 115.141 115.700 -0.209 0.000 2.554 494 S HA 0.142 4.612 4.470 -0.000 0.000 0.226 494 S C 0.741 175.264 174.600 -0.130 0.000 0.980 494 S CA -0.436 57.615 58.200 -0.250 0.000 0.939 494 S CB 0.345 63.243 63.200 -0.502 0.000 0.832 494 S HN -0.060 nan 8.310 nan 0.000 0.486 495 K N 1.102 121.408 120.400 -0.156 0.000 2.326 495 K HA 0.280 4.600 4.320 -0.000 0.000 0.275 495 K C -0.376 176.054 176.600 -0.285 0.000 1.018 495 K CA -0.559 55.460 56.287 -0.448 0.000 0.962 495 K CB 0.377 32.499 32.500 -0.629 0.000 0.953 495 K HN 0.168 nan 8.250 nan 0.000 0.475 496 L N 0.000 121.045 121.223 -0.297 0.000 2.949 496 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 496 L CA 0.000 54.735 54.840 -0.175 0.000 0.813 496 L CB 0.000 41.976 42.059 -0.138 0.000 0.961 496 L HN 0.000 nan 8.230 nan 0.000 0.502