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 2j6j_1_A DATA FIRST_RESID 1 DATA SEQUENCE KFTIVFPHNQ KGNWKNVPSN YHYcPSSSDL NWHNDLIGTA IQVKMPKSHK DATA SEQUENCE AIQADGWMcH ASKWVTTcDF RWYGPKYITQ SIRSFTPSVE QcKESIEQTK DATA SEQUENCE QGTWLNPGFP PQScGYATVT DAEAVIVQVT PHHVLVDEYT GEWVDSQFIN DATA SEQUENCE GKcSNYIcPT VHNSTTWHSD YKVKGLcDSN LISMDITFFS EDGELSSLGK DATA SEQUENCE EGTGFRSNYF AYETGGKAcK MQYcKHWGVR LPSGVWFEMA DKDLFAAARF DATA SEQUENCE PEcPEGSSIS APSQTSVDVS LIQDVERILD YSLcQETWSK IRAGLPISPV DATA SEQUENCE DLSYLAPKNP GTGPAFTIIN GTLKYFETRY IRVDIAAPIL SRMVGMISGT DATA SEQUENCE TTERELWDDW APYEDVEIGP NGVLRTSSGY KFPLYMIGHG MLDSDLHLSS DATA SEQUENCE KAQVFEHPHI QDA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.602 176.600 0.004 0.000 0.988 1 K CA 0.000 56.236 56.287 -0.085 0.000 0.838 1 K CB 0.000 32.454 32.500 -0.077 0.000 1.064 2 F N -1.467 118.417 119.950 -0.111 0.000 2.650 2 F HA 0.689 5.216 4.527 0.000 0.000 0.320 2 F C -0.379 175.314 175.800 -0.179 0.000 1.091 2 F CA -0.985 56.944 58.000 -0.118 0.000 0.962 2 F CB 1.525 40.465 39.000 -0.099 0.000 1.363 2 F HN 0.056 nan 8.300 nan 0.000 0.482 3 T N 3.577 118.199 114.554 0.113 0.000 2.770 3 T HA 0.613 4.963 4.350 0.000 0.000 0.297 3 T C 0.007 174.685 174.700 -0.037 0.000 0.997 3 T CA -0.393 61.682 62.100 -0.040 0.000 0.949 3 T CB 0.452 69.314 68.868 -0.011 0.000 0.941 3 T HN 0.717 nan 8.240 nan 0.000 0.457 4 I N 0.578 121.047 120.570 -0.169 0.000 3.573 4 I HA 0.928 5.098 4.170 0.000 0.000 0.285 4 I C -0.888 175.233 176.117 0.006 0.000 1.203 4 I CA -1.226 60.001 61.300 -0.121 0.000 1.033 4 I CB 1.434 39.230 38.000 -0.341 0.000 1.348 4 I HN 0.287 nan 8.210 nan 0.000 0.525 5 V N 1.213 121.207 119.914 0.134 0.000 2.876 5 V HA 0.666 4.786 4.120 0.000 0.000 0.312 5 V C -1.670 174.673 176.094 0.415 0.000 1.085 5 V CA -0.458 61.966 62.300 0.207 0.000 0.945 5 V CB 2.144 34.059 31.823 0.153 0.000 1.017 5 V HN 0.656 nan 8.190 nan 0.000 0.428 6 F N 5.542 125.637 119.950 0.241 0.000 2.650 6 F HA 0.626 5.153 4.527 0.000 0.000 0.310 6 F C -2.567 173.218 175.800 -0.026 0.000 1.112 6 F CA -1.810 56.299 58.000 0.182 0.000 0.986 6 F CB 2.724 41.783 39.000 0.098 0.000 1.285 6 F HN 0.341 nan 8.300 nan 0.000 0.440 7 P HA -0.006 nan 4.420 nan 0.000 0.264 7 P C 0.243 177.598 177.300 0.092 0.000 1.183 7 P CA 0.509 63.306 63.100 -0.505 0.000 0.763 7 P CB 0.231 31.576 31.700 -0.592 0.000 0.807 8 H N 2.270 121.334 119.070 -0.010 0.000 2.502 8 H HA 0.079 4.635 4.556 0.000 0.000 0.283 8 H C 0.118 175.521 175.328 0.125 0.000 1.015 8 H CA 0.567 56.673 56.048 0.097 0.000 1.298 8 H CB -0.243 29.570 29.762 0.085 0.000 1.411 8 H HN 0.290 nan 8.280 nan 0.000 0.556 9 N N 1.460 119.926 118.700 -0.390 0.000 2.415 9 N HA -0.044 4.696 4.740 0.000 0.000 0.248 9 N C 0.482 175.958 175.510 -0.055 0.000 1.271 9 N CA 0.197 53.059 53.050 -0.313 0.000 0.913 9 N CB 1.218 39.637 38.487 -0.113 0.000 1.129 9 N HN 0.396 nan 8.380 nan 0.000 0.444 10 Q N 0.024 119.612 119.800 -0.353 0.000 2.378 10 Q HA 0.172 4.512 4.340 0.000 0.000 0.229 10 Q C -0.227 174.894 176.000 -1.466 0.000 0.882 10 Q CA 0.606 56.026 55.803 -0.638 0.000 0.936 10 Q CB 0.660 29.167 28.738 -0.386 0.000 1.092 10 Q HN 0.282 nan 8.270 nan 0.000 0.535 11 K N 0.686 120.470 120.400 -1.027 0.000 2.502 11 K HA 0.486 4.806 4.320 0.000 0.000 0.254 11 K C -0.751 175.355 176.600 -0.824 0.000 0.947 11 K CA -0.445 55.289 56.287 -0.921 0.000 0.834 11 K CB 1.260 33.426 32.500 -0.557 0.000 1.112 11 K HN 0.182 nan 8.250 nan 0.000 0.427 12 G N 2.306 110.567 108.800 -0.898 0.000 2.476 12 G HA2 0.120 4.080 3.960 0.000 0.000 0.286 12 G HA3 0.120 4.080 3.960 0.000 0.000 0.286 12 G C -0.332 173.607 174.900 -1.603 0.000 1.177 12 G CA -0.534 43.565 45.100 -1.668 0.000 0.870 12 G HN 0.753 nan 8.290 nan 0.000 0.528 13 N N 1.019 118.558 118.700 -1.935 0.000 3.012 13 N HA 0.100 4.840 4.740 0.000 0.000 0.270 13 N C -0.845 174.137 175.510 -0.881 0.000 1.469 13 N CA -0.595 51.810 53.050 -1.075 0.000 0.928 13 N CB 0.419 38.464 38.487 -0.738 0.000 1.219 13 N HN 0.446 nan 8.380 nan 0.000 0.492 14 W N 2.623 123.633 121.300 -0.483 0.000 2.308 14 W HA 0.144 4.804 4.660 -0.000 0.000 0.324 14 W C 0.358 176.744 176.519 -0.223 0.000 1.387 14 W CA -0.539 56.627 57.345 -0.299 0.000 1.250 14 W CB 0.464 29.825 29.460 -0.165 0.000 1.257 14 W HN 0.095 nan 8.180 nan 0.000 0.554 15 K N 2.420 122.813 120.400 -0.011 0.000 2.258 15 K HA 0.351 4.671 4.320 0.000 0.000 0.236 15 K C -0.221 176.506 176.600 0.211 0.000 1.008 15 K CA -1.120 55.191 56.287 0.040 0.000 0.869 15 K CB 0.637 33.123 32.500 -0.024 0.000 1.171 15 K HN 0.192 nan 8.250 nan 0.000 0.447 16 N N 0.842 119.688 118.700 0.242 0.000 2.518 16 N HA 0.074 4.814 4.740 0.000 0.000 0.266 16 N C -0.913 174.786 175.510 0.314 0.000 1.196 16 N CA -0.425 52.787 53.050 0.269 0.000 0.947 16 N CB 1.031 39.657 38.487 0.232 0.000 1.098 16 N HN 0.435 nan 8.380 nan 0.000 0.450 17 V N 2.202 122.261 119.914 0.241 0.000 2.432 17 V HA 0.464 4.584 4.120 0.000 0.000 0.271 17 V C -1.992 174.108 176.094 0.009 0.000 1.046 17 V CA -1.418 60.890 62.300 0.013 0.000 0.945 17 V CB 0.879 32.665 31.823 -0.061 0.000 0.992 17 V HN 0.556 nan 8.190 nan 0.000 0.471 18 P HA 0.254 nan 4.420 nan 0.000 0.277 18 P C 0.170 177.465 177.300 -0.008 0.000 1.276 18 P CA -0.255 62.834 63.100 -0.018 0.000 0.788 18 P CB 0.704 32.407 31.700 0.005 0.000 1.114 19 S N -0.831 114.820 115.700 -0.082 0.000 2.584 19 S HA 0.055 4.525 4.470 0.000 0.000 0.270 19 S C 0.640 175.290 174.600 0.082 0.000 1.346 19 S CA 0.222 58.409 58.200 -0.022 0.000 1.018 19 S CB -1.041 62.105 63.200 -0.089 0.000 0.899 19 S HN 0.577 nan 8.310 nan 0.000 0.542 20 N N -0.769 117.964 118.700 0.056 0.000 2.778 20 N HA -0.245 4.495 4.740 0.000 0.000 0.249 20 N C -1.073 174.432 175.510 -0.008 0.000 1.069 20 N CA 0.808 53.878 53.050 0.034 0.000 0.831 20 N CB -1.220 37.315 38.487 0.080 0.000 1.142 20 N HN 0.575 nan 8.380 nan 0.000 0.573 21 Y N 0.947 121.137 120.300 -0.185 0.000 2.404 21 Y HA 0.405 4.955 4.550 0.000 0.000 0.344 21 Y C 0.008 175.482 175.900 -0.710 0.000 0.970 21 Y CA -0.545 57.368 58.100 -0.312 0.000 1.180 21 Y CB 0.438 38.730 38.460 -0.279 0.000 1.138 21 Y HN 0.170 nan 8.280 nan 0.000 0.510 22 H N 5.506 124.041 119.070 -0.892 0.000 2.429 22 H HA 0.233 4.789 4.556 0.000 0.000 0.231 22 H C -1.857 173.073 175.328 -0.663 0.000 1.416 22 H CA -0.475 54.893 56.048 -1.134 0.000 1.443 22 H CB -0.113 29.282 29.762 -0.612 0.000 1.591 22 H HN 0.729 nan 8.280 nan 0.000 0.507 23 Y N 2.092 122.010 120.300 -0.636 0.000 2.327 23 Y HA 0.412 4.962 4.550 0.000 0.000 0.336 23 Y C -0.483 175.594 175.900 0.294 0.000 1.035 23 Y CA -0.216 57.827 58.100 -0.096 0.000 1.165 23 Y CB 0.433 38.871 38.460 -0.035 0.000 1.181 23 Y HN 0.512 nan 8.280 nan 0.000 0.494 24 c N 7.376 125.971 118.600 -0.008 0.000 2.614 24 c HA 0.548 5.118 4.570 0.000 0.000 0.320 24 c C -2.165 171.911 174.090 -0.024 0.000 1.200 24 c CA -1.433 54.958 56.329 0.103 0.000 1.700 24 c CB 1.573 44.196 42.510 0.187 0.000 2.275 24 c HN 0.668 nan 8.230 nan 0.000 0.492 25 P HA 0.281 nan 4.420 nan 0.000 0.281 25 P C -0.669 176.670 177.300 0.066 0.000 1.249 25 P CA -0.043 63.099 63.100 0.070 0.000 0.810 25 P CB 0.584 32.334 31.700 0.084 0.000 1.008 26 S N 0.453 116.203 115.700 0.083 0.000 2.572 26 S HA 0.140 4.610 4.470 0.000 0.000 0.279 26 S C 0.478 175.177 174.600 0.165 0.000 1.341 26 S CA -0.305 57.983 58.200 0.146 0.000 1.043 26 S CB -0.222 63.107 63.200 0.214 0.000 0.887 26 S HN 0.426 nan 8.310 nan 0.000 0.516 27 S N 2.177 118.012 115.700 0.226 0.000 2.568 27 S HA 0.092 4.562 4.470 0.000 0.000 0.282 27 S C 0.650 175.373 174.600 0.205 0.000 1.338 27 S CA -0.482 57.853 58.200 0.224 0.000 1.045 27 S CB 0.599 63.959 63.200 0.267 0.000 0.873 27 S HN 0.755 nan 8.310 nan 0.000 0.516 28 S N 1.293 117.027 115.700 0.056 0.000 2.558 28 S HA -0.053 4.417 4.470 0.000 0.000 0.293 28 S C 0.998 175.296 174.600 -0.505 0.000 1.292 28 S CA -0.303 57.819 58.200 -0.130 0.000 1.063 28 S CB 0.130 63.297 63.200 -0.054 0.000 0.831 28 S HN 0.767 nan 8.310 nan 0.000 0.499 29 D N 4.271 124.108 120.400 -0.937 0.000 2.339 29 D HA -0.067 4.573 4.640 0.000 0.000 0.217 29 D C 1.732 177.498 176.300 -0.891 0.000 1.050 29 D CA -0.122 52.737 54.000 -1.901 0.000 0.856 29 D CB -0.287 39.600 40.800 -1.521 0.000 0.922 29 D HN 0.473 nan 8.370 nan 0.000 0.518 30 L N 1.117 122.070 121.223 -0.450 0.000 2.151 30 L HA -0.194 4.146 4.340 0.000 0.000 0.215 30 L C 0.549 177.346 176.870 -0.123 0.000 1.084 30 L CA 1.846 56.578 54.840 -0.181 0.000 0.764 30 L CB -0.713 41.294 42.059 -0.086 0.000 0.891 30 L HN -0.010 nan 8.230 nan 0.000 0.435 31 N N -2.712 115.851 118.700 -0.228 0.000 2.238 31 N HA 0.009 4.749 4.740 0.000 0.000 0.235 31 N C 0.525 175.834 175.510 -0.335 0.000 1.209 31 N CA -0.209 52.646 53.050 -0.324 0.000 0.879 31 N CB 0.130 38.498 38.487 -0.200 0.000 1.136 31 N HN 0.234 nan 8.380 nan 0.000 0.517 32 W N 0.525 121.567 121.300 -0.431 0.000 2.465 32 W HA -0.045 4.615 4.660 0.000 0.000 0.268 32 W C 1.822 177.794 176.519 -0.911 0.000 1.242 32 W CA 0.800 57.864 57.345 -0.468 0.000 1.248 32 W CB -1.017 28.331 29.460 -0.186 0.000 1.118 32 W HN 0.461 nan 8.180 nan 0.000 0.587 33 H N -1.661 116.734 119.070 -1.125 0.000 2.546 33 H HA 0.059 4.615 4.556 0.000 0.000 0.277 33 H C 1.358 176.348 175.328 -0.564 0.000 1.004 33 H CA 1.185 56.427 56.048 -1.343 0.000 1.231 33 H CB -0.546 28.142 29.762 -1.790 0.000 1.382 33 H HN 0.011 nan 8.280 nan 0.000 0.580 34 N N 0.021 118.229 118.700 -0.820 0.000 1.293 34 N HA -0.257 4.483 4.740 0.000 0.000 0.140 34 N C -0.337 174.993 175.510 -0.301 0.000 0.753 34 N CA 1.859 54.639 53.050 -0.451 0.000 0.979 34 N CB -1.270 37.084 38.487 -0.222 0.000 1.228 34 N HN 0.438 nan 8.380 nan 0.000 0.509 35 D N 1.753 122.085 120.400 -0.113 0.000 2.358 35 D HA 0.344 4.984 4.640 0.000 0.000 0.224 35 D C 0.007 176.345 176.300 0.063 0.000 1.123 35 D CA 0.124 54.118 54.000 -0.009 0.000 0.833 35 D CB -0.076 40.715 40.800 -0.015 0.000 0.946 35 D HN 0.195 nan 8.370 nan 0.000 0.505 36 L N 0.509 121.791 121.223 0.098 0.000 2.452 36 L HA 0.193 4.533 4.340 0.000 0.000 0.267 36 L C 0.384 177.435 176.870 0.301 0.000 1.188 36 L CA -0.392 54.551 54.840 0.173 0.000 0.821 36 L CB 0.702 42.871 42.059 0.182 0.000 1.102 36 L HN -0.201 nan 8.230 nan 0.000 0.470 37 I N 0.873 121.557 120.570 0.190 0.000 2.385 37 I HA 0.322 4.492 4.170 0.000 0.000 0.294 37 I C 0.750 176.831 176.117 -0.061 0.000 0.988 37 I CA 0.289 61.645 61.300 0.093 0.000 1.265 37 I CB 1.582 39.589 38.000 0.013 0.000 1.388 37 I HN 0.514 nan 8.210 nan 0.000 0.480 38 G N 3.485 112.150 108.800 -0.226 0.000 2.425 38 G HA2 0.675 4.635 3.960 0.000 0.000 0.302 38 G HA3 0.675 4.635 3.960 0.000 0.000 0.302 38 G C -0.883 173.793 174.900 -0.374 0.000 1.159 38 G CA -0.219 44.478 45.100 -0.671 0.000 0.865 38 G HN 0.529 nan 8.290 nan 0.000 0.515 39 T N -0.250 114.088 114.554 -0.360 0.000 2.933 39 T HA 0.603 4.953 4.350 0.000 0.000 0.305 39 T C 0.038 174.685 174.700 -0.089 0.000 1.092 39 T CA -0.274 61.743 62.100 -0.138 0.000 1.008 39 T CB 1.825 70.689 68.868 -0.007 0.000 1.102 39 T HN 0.949 nan 8.240 nan 0.000 0.469 40 A N 2.568 125.356 122.820 -0.052 0.000 2.450 40 A HA 0.640 4.960 4.320 0.000 0.000 0.255 40 A C -0.078 177.519 177.584 0.022 0.000 1.096 40 A CA -0.382 51.639 52.037 -0.027 0.000 0.778 40 A CB -0.216 18.767 19.000 -0.027 0.000 1.031 40 A HN 0.903 nan 8.150 nan 0.000 0.494 41 I N 2.348 122.938 120.570 0.034 0.000 2.436 41 I HA 0.244 4.414 4.170 0.000 0.000 0.289 41 I C -0.302 175.812 176.117 -0.005 0.000 1.010 41 I CA -0.581 60.745 61.300 0.042 0.000 1.098 41 I CB 1.497 39.557 38.000 0.100 0.000 1.266 41 I HN 0.817 nan 8.210 nan 0.000 0.434 42 Q N 6.313 126.111 119.800 -0.002 0.000 2.313 42 Q HA 0.398 4.738 4.340 0.000 0.000 0.266 42 Q C -0.579 175.399 176.000 -0.037 0.000 0.989 42 Q CA -0.205 55.586 55.803 -0.019 0.000 0.890 42 Q CB 1.490 30.225 28.738 -0.005 0.000 1.200 42 Q HN 0.547 nan 8.270 nan 0.000 0.396 43 V N -1.151 118.724 119.914 -0.067 0.000 3.167 43 V HA 0.655 4.775 4.120 0.000 0.000 0.310 43 V C -1.178 174.877 176.094 -0.066 0.000 1.207 43 V CA -1.261 60.989 62.300 -0.083 0.000 1.059 43 V CB 2.388 34.093 31.823 -0.197 0.000 1.079 43 V HN 0.643 nan 8.190 nan 0.000 0.446 44 K N 1.427 121.788 120.400 -0.066 0.000 2.397 44 K HA 0.813 5.133 4.320 0.000 0.000 0.253 44 K C -1.364 175.244 176.600 0.014 0.000 0.932 44 K CA -0.564 55.698 56.287 -0.041 0.000 0.795 44 K CB 2.216 34.683 32.500 -0.055 0.000 1.159 44 K HN 0.742 nan 8.250 nan 0.000 0.424 45 M N 2.956 122.578 119.600 0.037 0.000 2.550 45 M HA 0.430 4.911 4.480 0.000 0.000 0.292 45 M C -2.600 173.710 176.300 0.017 0.000 1.221 45 M CA -2.102 53.258 55.300 0.100 0.000 0.873 45 M CB 2.772 35.405 32.600 0.055 0.000 1.727 45 M HN 0.341 nan 8.290 nan 0.000 0.459 46 P HA 0.277 nan 4.420 nan 0.000 0.282 46 P C -0.975 176.193 177.300 -0.220 0.000 1.249 46 P CA -0.173 62.861 63.100 -0.110 0.000 0.806 46 P CB 1.395 33.042 31.700 -0.088 0.000 0.984 47 K N 0.275 120.558 120.400 -0.195 0.000 2.585 47 K HA 0.160 4.480 4.320 0.000 0.000 0.210 47 K C 1.349 177.837 176.600 -0.186 0.000 1.294 47 K CA 0.128 56.296 56.287 -0.199 0.000 1.025 47 K CB 0.488 32.880 32.500 -0.181 0.000 1.076 47 K HN 0.235 nan 8.250 nan 0.000 0.613 48 S N 0.439 115.982 115.700 -0.261 0.000 2.355 48 S HA -0.089 4.381 4.470 0.000 0.000 0.222 48 S C 1.204 175.647 174.600 -0.262 0.000 1.031 48 S CA 0.871 58.881 58.200 -0.316 0.000 0.993 48 S CB -0.245 62.658 63.200 -0.495 0.000 0.859 48 S HN 0.370 nan 8.310 nan 0.000 0.453 49 H N 0.701 119.763 119.070 -0.014 0.000 2.526 49 H HA 0.325 4.881 4.556 0.000 0.000 0.274 49 H C 1.513 176.836 175.328 -0.008 0.000 0.999 49 H CA 0.125 56.181 56.048 0.012 0.000 1.157 49 H CB 0.013 29.791 29.762 0.027 0.000 1.407 49 H HN 0.347 nan 8.280 nan 0.000 0.568 50 K N 1.188 121.594 120.400 0.010 0.000 2.025 50 K HA 0.033 4.354 4.320 0.000 0.000 0.207 50 K C 1.771 178.383 176.600 0.020 0.000 1.049 50 K CA 0.969 57.238 56.287 -0.030 0.000 0.933 50 K CB 0.203 32.630 32.500 -0.120 0.000 0.714 50 K HN 0.140 nan 8.250 nan 0.000 0.438 51 A N 1.160 124.010 122.820 0.049 0.000 2.327 51 A HA 0.140 4.461 4.320 0.000 0.000 0.228 51 A C 0.413 178.050 177.584 0.088 0.000 1.275 51 A CA -0.170 51.936 52.037 0.115 0.000 0.875 51 A CB -0.640 18.415 19.000 0.091 0.000 0.925 51 A HN 0.373 nan 8.150 nan 0.000 0.493 52 I N -2.388 118.230 120.570 0.080 0.000 2.530 52 I HA 0.556 4.726 4.170 0.000 0.000 0.297 52 I C -0.645 175.463 176.117 -0.015 0.000 1.011 52 I CA -0.838 60.486 61.300 0.041 0.000 1.107 52 I CB 1.962 40.020 38.000 0.097 0.000 1.285 52 I HN 0.237 nan 8.210 nan 0.000 0.436 53 Q N 5.406 125.138 119.800 -0.114 0.000 2.347 53 Q HA 0.777 5.117 4.340 0.000 0.000 0.265 53 Q C -1.029 174.730 176.000 -0.403 0.000 1.024 53 Q CA -0.956 54.753 55.803 -0.156 0.000 0.731 53 Q CB 1.613 30.315 28.738 -0.060 0.000 1.245 53 Q HN 0.950 nan 8.270 nan 0.000 0.472 54 A N 3.341 125.927 122.820 -0.390 0.000 2.440 54 A HA 0.277 4.597 4.320 0.000 0.000 0.251 54 A C -0.621 176.742 177.584 -0.368 0.000 1.089 54 A CA -0.269 51.392 52.037 -0.627 0.000 0.779 54 A CB 0.131 19.079 19.000 -0.086 0.000 1.022 54 A HN 0.762 nan 8.150 nan 0.000 0.492 55 D N 0.730 120.903 120.400 -0.378 0.000 2.302 55 D HA 0.556 5.196 4.640 0.000 0.000 0.248 55 D C 0.546 176.798 176.300 -0.080 0.000 1.094 55 D CA 1.019 54.860 54.000 -0.265 0.000 0.897 55 D CB 1.376 42.040 40.800 -0.227 0.000 1.200 55 D HN 0.791 nan 8.370 nan 0.000 0.429 56 G N 0.378 109.103 108.800 -0.124 0.000 2.645 56 G HA2 0.546 4.507 3.960 0.000 0.000 0.292 56 G HA3 0.546 4.507 3.960 0.000 0.000 0.292 56 G C -2.018 172.552 174.900 -0.549 0.000 1.415 56 G CA -1.032 43.853 45.100 -0.359 0.000 0.785 56 G HN 0.344 nan 8.290 nan 0.000 0.483 57 W N 0.049 121.107 121.300 -0.402 0.000 2.839 57 W HA 0.625 5.285 4.660 0.000 0.000 0.334 57 W C -0.206 176.257 176.519 -0.093 0.000 1.064 57 W CA -0.862 56.394 57.345 -0.150 0.000 1.236 57 W CB 2.105 31.449 29.460 -0.194 0.000 1.405 57 W HN 0.094 nan 8.180 nan 0.000 0.478 58 M N 3.861 123.645 119.600 0.306 0.000 2.108 58 M HA 0.179 4.660 4.480 0.000 0.000 0.347 58 M C -0.171 176.273 176.300 0.239 0.000 1.326 58 M CA -0.379 55.095 55.300 0.289 0.000 1.126 58 M CB 0.432 33.170 32.600 0.230 0.000 1.606 58 M HN 0.562 nan 8.290 nan 0.000 0.462 59 c N 8.274 126.984 118.600 0.182 0.000 2.307 59 c HA 0.722 5.292 4.570 0.000 0.000 0.340 59 c C -0.167 173.989 174.090 0.110 0.000 1.275 59 c CA -0.115 56.227 56.329 0.021 0.000 1.811 59 c CB -0.262 42.169 42.510 -0.132 0.000 2.372 59 c HN 0.957 nan 8.230 nan 0.000 0.531 60 H N 3.597 122.691 119.070 0.040 0.000 3.012 60 H HA 0.791 5.347 4.556 0.000 0.000 0.367 60 H C -1.207 174.145 175.328 0.041 0.000 1.211 60 H CA -0.482 55.606 56.048 0.066 0.000 1.139 60 H CB 1.470 31.320 29.762 0.147 0.000 1.838 60 H HN 0.880 nan 8.280 nan 0.000 0.550 61 A N 1.376 124.248 122.820 0.087 0.000 2.527 61 A HA 0.753 5.073 4.320 0.000 0.000 0.293 61 A C -1.032 176.655 177.584 0.171 0.000 1.117 61 A CA -0.253 51.782 52.037 -0.002 0.000 0.723 61 A CB 1.839 20.615 19.000 -0.373 0.000 1.313 61 A HN 1.086 nan 8.150 nan 0.000 0.411 62 S N 0.079 115.985 115.700 0.344 0.000 2.537 62 S HA 0.585 5.055 4.470 0.000 0.000 0.270 62 S C -1.252 173.642 174.600 0.490 0.000 1.142 62 S CA -0.924 57.505 58.200 0.382 0.000 0.870 62 S CB 1.366 64.563 63.200 -0.005 0.000 1.112 62 S HN 0.627 nan 8.310 nan 0.000 0.466 63 K N 1.290 121.891 120.400 0.335 0.000 2.262 63 K HA 0.311 4.631 4.320 0.000 0.000 0.282 63 K C -1.469 175.292 176.600 0.269 0.000 1.066 63 K CA -0.237 56.165 56.287 0.191 0.000 0.901 63 K CB 0.588 33.063 32.500 -0.042 0.000 1.089 63 K HN 0.573 nan 8.250 nan 0.000 0.476 64 W N 3.380 124.641 121.300 -0.065 0.000 2.335 64 W HA 0.286 4.946 4.660 0.000 0.000 0.307 64 W C -0.588 175.977 176.519 0.076 0.000 1.117 64 W CA -0.657 56.657 57.345 -0.052 0.000 1.228 64 W CB 0.960 30.251 29.460 -0.282 0.000 1.240 64 W HN 0.089 nan 8.180 nan 0.000 0.468 65 V N 3.578 123.688 119.914 0.327 0.000 2.376 65 V HA 0.362 4.482 4.120 0.000 0.000 0.287 65 V C -0.021 176.206 176.094 0.222 0.000 1.015 65 V CA -0.951 61.481 62.300 0.220 0.000 0.834 65 V CB 1.222 33.112 31.823 0.112 0.000 1.001 65 V HN 0.427 nan 8.190 nan 0.000 0.428 66 T N 3.476 118.146 114.554 0.194 0.000 2.743 66 T HA 0.381 4.731 4.350 0.000 0.000 0.293 66 T C 0.267 174.998 174.700 0.052 0.000 0.945 66 T CA -0.102 62.055 62.100 0.095 0.000 1.030 66 T CB 0.709 69.637 68.868 0.099 0.000 0.912 66 T HN 0.683 nan 8.240 nan 0.000 0.483 67 T N 2.599 117.164 114.554 0.019 0.000 2.772 67 T HA 0.322 4.672 4.350 0.000 0.000 0.288 67 T C -0.222 174.485 174.700 0.012 0.000 0.994 67 T CA -0.537 61.575 62.100 0.021 0.000 0.951 67 T CB 0.472 69.351 68.868 0.018 0.000 0.933 67 T HN 0.762 nan 8.240 nan 0.000 0.447 68 c N 4.902 123.518 118.600 0.026 0.000 2.225 68 c HA 0.385 4.955 4.570 0.000 0.000 0.323 68 c C 0.090 174.209 174.090 0.049 0.000 1.164 68 c CA -0.920 55.424 56.329 0.024 0.000 1.565 68 c CB -1.259 41.275 42.510 0.039 0.000 2.124 68 c HN 0.825 nan 8.230 nan 0.000 0.461 69 D N 4.260 124.683 120.400 0.037 0.000 2.422 69 D HA 0.169 4.809 4.640 0.000 0.000 0.227 69 D C -0.591 175.737 176.300 0.047 0.000 1.190 69 D CA -0.105 53.930 54.000 0.057 0.000 0.905 69 D CB 0.038 40.873 40.800 0.058 0.000 1.034 69 D HN 0.646 nan 8.370 nan 0.000 0.507 70 F N 4.864 124.774 119.950 -0.067 0.000 2.377 70 F HA 0.264 4.791 4.527 -0.000 0.000 0.360 70 F C 0.864 176.543 175.800 -0.201 0.000 1.147 70 F CA -1.063 56.857 58.000 -0.133 0.000 1.170 70 F CB 0.295 39.223 39.000 -0.121 0.000 1.339 70 F HN 0.004 nan 8.300 nan 0.000 0.552 71 R N 5.061 125.567 120.500 0.010 0.000 2.679 71 R HA -0.056 4.284 4.340 0.000 0.000 0.269 71 R C 1.285 177.456 176.300 -0.215 0.000 1.076 71 R CA -0.295 55.669 56.100 -0.228 0.000 1.160 71 R CB 0.266 30.118 30.300 -0.746 0.000 1.054 71 R HN 0.823 nan 8.270 nan 0.000 0.507 72 W N 2.505 123.693 121.300 -0.188 0.000 2.392 72 W HA -0.200 4.460 4.660 0.000 0.000 0.279 72 W C 0.950 177.493 176.519 0.039 0.000 1.225 72 W CA 0.716 57.993 57.345 -0.113 0.000 1.233 72 W CB -0.788 28.687 29.460 0.025 0.000 1.122 72 W HN 0.672 nan 8.180 nan 0.000 0.561 73 Y N 0.284 120.252 120.300 -0.554 0.000 2.466 73 Y HA 0.565 5.116 4.550 0.000 0.000 0.272 73 Y C 1.551 177.348 175.900 -0.172 0.000 1.169 73 Y CA -0.066 57.743 58.100 -0.485 0.000 1.285 73 Y CB -0.743 37.157 38.460 -0.933 0.000 1.078 73 Y HN 0.070 nan 8.280 nan 0.000 0.523 74 G N -0.408 108.266 108.800 -0.209 0.000 1.672 74 G HA2 -0.137 3.823 3.960 0.000 0.000 0.110 74 G HA3 -0.137 3.823 3.960 0.000 0.000 0.110 74 G C -2.371 172.367 174.900 -0.269 0.000 1.946 74 G CA -0.616 44.435 45.100 -0.081 0.000 1.302 74 G HN 0.122 nan 8.290 nan 0.000 0.416 75 P HA 0.206 nan 4.420 nan 0.000 0.259 75 P C -0.383 176.589 177.300 -0.546 0.000 1.155 75 P CA 0.724 63.575 63.100 -0.416 0.000 0.759 75 P CB 0.274 31.764 31.700 -0.349 0.000 0.753 76 K N 3.377 123.405 120.400 -0.620 0.000 2.312 76 K HA 0.163 4.483 4.320 0.000 0.000 0.287 76 K C -0.537 175.750 176.600 -0.521 0.000 1.062 76 K CA -0.048 55.908 56.287 -0.550 0.000 0.934 76 K CB 0.295 32.486 32.500 -0.516 0.000 1.027 76 K HN 0.427 nan 8.250 nan 0.000 0.478 77 Y N 3.566 123.745 120.300 -0.202 0.000 2.593 77 Y HA 0.273 4.823 4.550 0.000 0.000 0.331 77 Y C 0.050 175.883 175.900 -0.112 0.000 0.986 77 Y CA -0.654 57.364 58.100 -0.136 0.000 1.262 77 Y CB 0.389 38.783 38.460 -0.110 0.000 1.098 77 Y HN 0.361 nan 8.280 nan 0.000 0.506 78 I N 4.088 124.644 120.570 -0.024 0.000 2.291 78 I HA 0.272 4.442 4.170 0.000 0.000 0.290 78 I C 0.073 176.164 176.117 -0.043 0.000 1.050 78 I CA -0.314 60.959 61.300 -0.044 0.000 1.245 78 I CB 0.651 38.600 38.000 -0.086 0.000 1.405 78 I HN 0.493 nan 8.210 nan 0.000 0.478 79 T N 2.210 116.744 114.554 -0.033 0.000 2.885 79 T HA 0.644 4.995 4.350 0.000 0.000 0.285 79 T C -0.556 174.095 174.700 -0.082 0.000 1.019 79 T CA -0.913 61.155 62.100 -0.053 0.000 1.010 79 T CB 1.862 70.718 68.868 -0.020 0.000 1.022 79 T HN 0.505 nan 8.240 nan 0.000 0.466 80 Q N 1.256 120.975 119.800 -0.134 0.000 2.304 80 Q HA 0.611 4.951 4.340 0.000 0.000 0.270 80 Q C -1.029 174.940 176.000 -0.053 0.000 1.035 80 Q CA -0.860 54.843 55.803 -0.166 0.000 0.781 80 Q CB 2.314 30.702 28.738 -0.582 0.000 1.261 80 Q HN 0.955 nan 8.270 nan 0.000 0.444 81 S N 2.142 117.871 115.700 0.050 0.000 2.536 81 S HA 0.641 5.111 4.470 0.000 0.000 0.287 81 S C -0.384 174.226 174.600 0.016 0.000 1.101 81 S CA -0.859 57.361 58.200 0.034 0.000 0.950 81 S CB 1.101 64.310 63.200 0.015 0.000 1.056 81 S HN 0.488 nan 8.310 nan 0.000 0.481 82 I N 2.216 122.723 120.570 -0.105 0.000 2.342 82 I HA 0.407 4.577 4.170 0.000 0.000 0.291 82 I C 0.392 176.435 176.117 -0.123 0.000 1.010 82 I CA -0.347 60.787 61.300 -0.277 0.000 1.308 82 I CB 0.485 38.152 38.000 -0.555 0.000 1.400 82 I HN 0.721 nan 8.210 nan 0.000 0.488 83 R N 3.541 123.998 120.500 -0.071 0.000 2.363 83 R HA 0.227 4.567 4.340 0.000 0.000 0.297 83 R C 0.019 176.354 176.300 0.058 0.000 1.208 83 R CA -0.325 55.773 56.100 -0.002 0.000 1.121 83 R CB 1.435 31.746 30.300 0.017 0.000 1.124 83 R HN 0.729 nan 8.270 nan 0.000 0.561 84 S N 3.328 119.036 115.700 0.014 0.000 2.558 84 S HA 0.090 4.560 4.470 0.000 0.000 0.291 84 S C -0.271 174.496 174.600 0.278 0.000 1.306 84 S CA 0.064 58.320 58.200 0.094 0.000 1.056 84 S CB 0.186 63.306 63.200 -0.132 0.000 0.836 84 S HN 0.413 nan 8.310 nan 0.000 0.504 85 F N 1.156 121.159 119.950 0.089 0.000 2.645 85 F HA 0.587 5.114 4.527 -0.000 0.000 0.310 85 F C -0.675 175.203 175.800 0.129 0.000 1.102 85 F CA -0.988 57.070 58.000 0.098 0.000 0.952 85 F CB 0.793 39.836 39.000 0.071 0.000 1.326 85 F HN 0.325 nan 8.300 nan 0.000 0.456 86 T N 4.828 119.338 114.554 -0.074 0.000 2.727 86 T HA 0.364 4.714 4.350 0.000 0.000 0.295 86 T C -2.396 172.088 174.700 -0.360 0.000 0.915 86 T CA -0.760 61.244 62.100 -0.161 0.000 1.066 86 T CB 0.183 69.060 68.868 0.015 0.000 0.891 86 T HN 0.445 nan 8.240 nan 0.000 0.516 87 P HA 0.200 nan 4.420 nan 0.000 0.274 87 P C 0.167 177.414 177.300 -0.087 0.000 1.237 87 P CA -0.546 62.335 63.100 -0.364 0.000 0.793 87 P CB 0.648 32.159 31.700 -0.315 0.000 0.977 88 S N 0.132 115.831 115.700 -0.002 0.000 2.617 88 S HA 0.031 4.501 4.470 0.000 0.000 0.259 88 S C 1.304 175.919 174.600 0.026 0.000 1.301 88 S CA -0.195 58.025 58.200 0.033 0.000 0.984 88 S CB 0.346 63.580 63.200 0.057 0.000 0.954 88 S HN 0.364 nan 8.310 nan 0.000 0.572 89 V N 0.446 120.393 119.914 0.054 0.000 2.548 89 V HA -0.072 4.048 4.120 0.000 0.000 0.249 89 V C 2.371 178.493 176.094 0.048 0.000 1.055 89 V CA 2.251 64.610 62.300 0.098 0.000 1.065 89 V CB -1.060 30.828 31.823 0.109 0.000 0.681 89 V HN 1.026 nan 8.190 nan 0.000 0.462 90 E N -0.683 119.538 120.200 0.036 0.000 2.204 90 E HA -0.256 4.095 4.350 0.000 0.000 0.195 90 E C 2.193 178.780 176.600 -0.022 0.000 0.990 90 E CA 1.493 57.903 56.400 0.017 0.000 0.821 90 E CB -0.016 29.701 29.700 0.028 0.000 0.750 90 E HN 0.774 nan 8.360 nan 0.000 0.477 91 Q N -0.511 119.272 119.800 -0.028 0.000 2.083 91 Q HA -0.117 4.223 4.340 0.000 0.000 0.198 91 Q C 2.477 178.410 176.000 -0.111 0.000 0.969 91 Q CA 1.333 57.110 55.803 -0.043 0.000 0.838 91 Q CB -0.006 28.725 28.738 -0.011 0.000 0.900 91 Q HN 0.401 nan 8.270 nan 0.000 0.436 92 c N 1.157 119.645 118.600 -0.187 0.000 2.413 92 c HA -0.110 4.460 4.570 0.000 0.000 0.276 92 c C 2.474 176.328 174.090 -0.393 0.000 1.236 92 c CA 0.494 56.601 56.329 -0.371 0.000 1.735 92 c CB -0.654 41.439 42.510 -0.695 0.000 2.031 92 c HN 0.413 nan 8.230 nan 0.000 0.474 93 K N 0.811 121.039 120.400 -0.287 0.000 2.063 93 K HA -0.179 4.141 4.320 0.000 0.000 0.208 93 K C 1.915 178.405 176.600 -0.183 0.000 1.048 93 K CA 1.348 57.513 56.287 -0.203 0.000 0.928 93 K CB -0.608 31.853 32.500 -0.065 0.000 0.713 93 K HN 0.640 nan 8.250 nan 0.000 0.442 94 E N 0.480 120.602 120.200 -0.130 0.000 2.077 94 E HA -0.127 4.223 4.350 0.000 0.000 0.193 94 E C 1.833 178.373 176.600 -0.101 0.000 0.989 94 E CA 1.333 57.678 56.400 -0.093 0.000 0.800 94 E CB 0.172 29.839 29.700 -0.054 0.000 0.746 94 E HN 0.145 nan 8.360 nan 0.000 0.452 95 S N 0.284 115.909 115.700 -0.125 0.000 2.402 95 S HA -0.085 4.386 4.470 0.000 0.000 0.229 95 S C 1.910 176.316 174.600 -0.323 0.000 1.021 95 S CA 0.699 58.846 58.200 -0.090 0.000 0.974 95 S CB -0.113 63.026 63.200 -0.101 0.000 0.800 95 S HN 0.264 nan 8.310 nan 0.000 0.484 96 I N 1.215 121.487 120.570 -0.495 0.000 2.252 96 I HA -0.133 4.037 4.170 0.000 0.000 0.245 96 I C 2.665 178.442 176.117 -0.566 0.000 1.102 96 I CA 1.083 61.877 61.300 -0.842 0.000 1.385 96 I CB -0.305 37.118 38.000 -0.961 0.000 1.064 96 I HN 0.183 nan 8.210 nan 0.000 0.414 97 E N 1.355 121.364 120.200 -0.319 0.000 2.012 97 E HA -0.280 4.071 4.350 0.000 0.000 0.197 97 E C 2.165 178.691 176.600 -0.124 0.000 1.007 97 E CA 1.809 58.100 56.400 -0.182 0.000 0.816 97 E CB -0.241 29.391 29.700 -0.113 0.000 0.762 97 E HN 0.398 nan 8.360 nan 0.000 0.451 98 Q N -0.832 118.931 119.800 -0.062 0.000 2.197 98 Q HA -0.166 4.174 4.340 0.000 0.000 0.207 98 Q C 2.088 178.121 176.000 0.055 0.000 0.984 98 Q CA 1.992 57.815 55.803 0.034 0.000 0.869 98 Q CB -0.168 28.653 28.738 0.137 0.000 0.906 98 Q HN 0.329 nan 8.270 nan 0.000 0.426 99 T N 0.424 114.930 114.554 -0.080 0.000 2.809 99 T HA -0.054 4.296 4.350 0.000 0.000 0.260 99 T C 1.570 176.221 174.700 -0.082 0.000 1.039 99 T CA 0.822 62.839 62.100 -0.137 0.000 1.141 99 T CB -0.036 68.567 68.868 -0.441 0.000 0.869 99 T HN 0.176 nan 8.240 nan 0.000 0.437 100 K N 1.086 121.401 120.400 -0.141 0.000 2.097 100 K HA -0.086 4.234 4.320 0.000 0.000 0.206 100 K C 2.458 179.069 176.600 0.019 0.000 1.049 100 K CA 1.234 57.513 56.287 -0.013 0.000 0.933 100 K CB -0.083 32.404 32.500 -0.020 0.000 0.717 100 K HN 0.430 nan 8.250 nan 0.000 0.442 101 Q N -1.027 118.772 119.800 -0.002 0.000 2.435 101 Q HA 0.039 4.379 4.340 0.000 0.000 0.207 101 Q C 0.962 176.978 176.000 0.027 0.000 0.956 101 Q CA 0.701 56.511 55.803 0.012 0.000 0.917 101 Q CB 0.573 29.312 28.738 0.001 0.000 0.997 101 Q HN 0.512 nan 8.270 nan 0.000 0.497 102 G N 0.981 109.805 108.800 0.040 0.000 2.157 102 G HA2 -0.268 3.692 3.960 0.000 0.000 0.248 102 G HA3 -0.268 3.692 3.960 0.000 0.000 0.248 102 G C 0.665 175.606 174.900 0.069 0.000 0.979 102 G CA 0.550 45.686 45.100 0.059 0.000 0.650 102 G HN 0.409 nan 8.290 nan 0.000 0.529 103 T N -3.028 111.565 114.554 0.064 0.000 3.251 103 T HA 0.383 4.733 4.350 0.000 0.000 0.259 103 T C 0.318 175.052 174.700 0.057 0.000 0.998 103 T CA -0.122 62.002 62.100 0.040 0.000 0.905 103 T CB 0.076 68.947 68.868 0.005 0.000 1.067 103 T HN 0.495 nan 8.240 nan 0.000 0.569 104 W N 2.175 123.432 121.300 -0.073 0.000 2.338 104 W HA 0.577 5.237 4.660 0.000 0.000 0.307 104 W C -1.125 175.344 176.519 -0.083 0.000 1.167 104 W CA -1.243 56.048 57.345 -0.091 0.000 1.208 104 W CB 0.599 29.995 29.460 -0.105 0.000 1.228 104 W HN 0.005 nan 8.180 nan 0.000 0.499 105 L N 6.275 127.077 121.223 -0.702 0.000 2.334 105 L HA 0.285 4.625 4.340 0.000 0.000 0.273 105 L C -0.138 175.973 176.870 -1.265 0.000 1.013 105 L CA -0.865 53.585 54.840 -0.650 0.000 0.816 105 L CB 1.609 43.421 42.059 -0.411 0.000 1.278 105 L HN 0.469 nan 8.230 nan 0.000 0.431 106 N N 3.903 122.177 118.700 -0.710 0.000 2.521 106 N HA 0.236 4.976 4.740 0.000 0.000 0.236 106 N C -1.908 173.314 175.510 -0.479 0.000 1.067 106 N CA -1.096 51.592 53.050 -0.603 0.000 0.939 106 N CB 1.295 39.678 38.487 -0.174 0.000 1.201 106 N HN 0.297 nan 8.380 nan 0.000 0.511 107 P HA 0.112 nan 4.420 nan 0.000 0.251 107 P C 0.830 177.944 177.300 -0.309 0.000 1.251 107 P CA 0.123 63.000 63.100 -0.372 0.000 0.763 107 P CB -0.253 31.231 31.700 -0.361 0.000 1.067 108 G N 0.258 108.821 108.800 -0.396 0.000 2.581 108 G HA2 -0.297 3.663 3.960 0.000 0.000 0.291 108 G HA3 -0.297 3.663 3.960 0.000 0.000 0.291 108 G C -0.370 174.387 174.900 -0.238 0.000 1.277 108 G CA -0.421 44.519 45.100 -0.267 0.000 0.959 108 G HN 0.209 nan 8.290 nan 0.000 0.554 109 F N 3.371 123.415 119.950 0.156 0.000 2.396 109 F HA 0.485 5.012 4.527 -0.000 0.000 0.343 109 F C -0.752 175.089 175.800 0.069 0.000 1.104 109 F CA -1.016 57.100 58.000 0.194 0.000 1.161 109 F CB 1.234 40.357 39.000 0.205 0.000 1.146 109 F HN 0.335 nan 8.300 nan 0.000 0.522 110 P HA 0.113 nan 4.420 nan 0.000 0.272 110 P C -2.613 174.759 177.300 0.120 0.000 1.230 110 P CA -1.160 62.009 63.100 0.115 0.000 0.788 110 P CB -0.250 31.502 31.700 0.087 0.000 0.949 111 P HA 0.027 nan 4.420 nan 0.000 0.269 111 P C -0.278 177.055 177.300 0.054 0.000 1.215 111 P CA 0.073 63.206 63.100 0.055 0.000 0.780 111 P CB 0.221 31.942 31.700 0.034 0.000 0.898 112 Q N 0.218 120.043 119.800 0.041 0.000 2.263 112 Q HA 0.234 4.575 4.340 0.000 0.000 0.270 112 Q C -0.265 175.760 176.000 0.041 0.000 1.104 112 Q CA -0.214 55.609 55.803 0.034 0.000 0.909 112 Q CB 0.026 28.770 28.738 0.011 0.000 1.214 112 Q HN 0.180 nan 8.270 nan 0.000 0.400 113 S N 3.474 119.202 115.700 0.047 0.000 2.410 113 S HA 0.399 4.869 4.470 0.000 0.000 0.304 113 S C -0.902 173.739 174.600 0.068 0.000 1.095 113 S CA -0.652 57.579 58.200 0.052 0.000 1.089 113 S CB 0.120 63.347 63.200 0.045 0.000 0.968 113 S HN 0.738 nan 8.310 nan 0.000 0.480 114 c N 4.016 122.670 118.600 0.090 0.000 2.417 114 c HA 0.881 5.451 4.570 0.000 0.000 0.324 114 c C 0.766 174.930 174.090 0.123 0.000 1.240 114 c CA -0.832 55.581 56.329 0.140 0.000 1.632 114 c CB 0.665 43.309 42.510 0.225 0.000 2.241 114 c HN 0.953 nan 8.230 nan 0.000 0.499 115 G N 0.836 109.702 108.800 0.110 0.000 2.544 115 G HA2 0.454 4.414 3.960 0.000 0.000 0.313 115 G HA3 0.454 4.414 3.960 0.000 0.000 0.313 115 G C -0.071 174.830 174.900 0.003 0.000 1.316 115 G CA -0.215 44.922 45.100 0.061 0.000 0.944 115 G HN 0.818 nan 8.290 nan 0.000 0.489 116 Y N 3.024 123.180 120.300 -0.241 0.000 1.997 116 Y HA -0.356 4.194 4.550 -0.000 0.000 0.265 116 Y C 2.508 178.193 175.900 -0.359 0.000 1.193 116 Y CA 3.428 61.198 58.100 -0.550 0.000 1.106 116 Y CB 0.077 38.294 38.460 -0.406 0.000 0.940 116 Y HN 0.496 nan 8.280 nan 0.000 0.494 117 A N -1.120 121.593 122.820 -0.178 0.000 2.220 117 A HA 0.231 4.551 4.320 0.000 0.000 0.211 117 A C 0.907 178.465 177.584 -0.044 0.000 1.176 117 A CA 0.628 52.562 52.037 -0.171 0.000 0.834 117 A CB -0.730 18.292 19.000 0.038 0.000 0.868 117 A HN 0.482 nan 8.150 nan 0.000 0.488 118 T N -3.049 111.501 114.554 -0.005 0.000 2.950 118 T HA 0.590 4.940 4.350 0.000 0.000 0.288 118 T C -0.467 174.263 174.700 0.050 0.000 1.035 118 T CA -0.719 61.399 62.100 0.030 0.000 1.028 118 T CB 1.606 70.494 68.868 0.032 0.000 1.109 118 T HN 0.003 nan 8.240 nan 0.000 0.514 119 V N 2.977 122.920 119.914 0.049 0.000 2.455 119 V HA 0.490 4.610 4.120 0.000 0.000 0.273 119 V C 0.484 176.605 176.094 0.045 0.000 1.045 119 V CA -0.365 61.965 62.300 0.051 0.000 0.976 119 V CB 0.297 32.145 31.823 0.041 0.000 0.993 119 V HN 1.203 nan 8.190 nan 0.000 0.475 120 T N 1.104 115.688 114.554 0.050 0.000 2.881 120 T HA 0.511 4.861 4.350 0.000 0.000 0.290 120 T C -1.032 173.694 174.700 0.043 0.000 1.000 120 T CA -0.947 61.179 62.100 0.043 0.000 0.978 120 T CB 1.983 70.879 68.868 0.046 0.000 0.997 120 T HN 0.462 nan 8.240 nan 0.000 0.443 121 D N 1.616 122.038 120.400 0.036 0.000 2.175 121 D HA 0.602 5.242 4.640 0.000 0.000 0.248 121 D C -0.532 175.792 176.300 0.040 0.000 1.047 121 D CA -0.285 53.738 54.000 0.038 0.000 0.883 121 D CB 1.902 42.721 40.800 0.032 0.000 1.180 121 D HN 0.861 nan 8.370 nan 0.000 0.438 122 A N 2.200 125.053 122.820 0.054 0.000 2.330 122 A HA 0.585 4.905 4.320 0.000 0.000 0.313 122 A C -0.594 177.038 177.584 0.080 0.000 1.124 122 A CA -0.727 51.345 52.037 0.057 0.000 0.774 122 A CB 0.822 19.858 19.000 0.061 0.000 1.198 122 A HN 0.577 nan 8.150 nan 0.000 0.465 123 E N 1.353 121.587 120.200 0.057 0.000 2.292 123 E HA 0.729 5.079 4.350 0.000 0.000 0.272 123 E C -0.739 175.877 176.600 0.026 0.000 0.881 123 E CA -0.855 55.583 56.400 0.064 0.000 0.754 123 E CB 2.011 31.732 29.700 0.034 0.000 1.201 123 E HN 0.811 nan 8.360 nan 0.000 0.425 124 A N 2.185 125.021 122.820 0.027 0.000 2.350 124 A HA 0.610 4.930 4.320 0.000 0.000 0.324 124 A C -0.221 177.331 177.584 -0.052 0.000 1.118 124 A CA -0.916 51.095 52.037 -0.043 0.000 0.783 124 A CB 1.336 20.277 19.000 -0.099 0.000 1.236 124 A HN 0.792 nan 8.150 nan 0.000 0.457 125 V N 1.074 120.957 119.914 -0.051 0.000 2.368 125 V HA 0.560 4.680 4.120 0.000 0.000 0.266 125 V C -0.240 175.838 176.094 -0.026 0.000 1.045 125 V CA -0.210 62.105 62.300 0.025 0.000 0.899 125 V CB -0.191 31.688 31.823 0.094 0.000 1.006 125 V HN 0.558 nan 8.190 nan 0.000 0.470 126 I N 5.275 125.817 120.570 -0.047 0.000 2.321 126 I HA 0.424 4.594 4.170 0.000 0.000 0.291 126 I C -0.433 175.734 176.117 0.083 0.000 0.998 126 I CA -0.631 60.601 61.300 -0.112 0.000 1.227 126 I CB 1.900 39.645 38.000 -0.424 0.000 1.368 126 I HN 0.431 nan 8.210 nan 0.000 0.466 127 V N 6.271 126.258 119.914 0.122 0.000 2.284 127 V HA 0.284 4.404 4.120 0.000 0.000 0.274 127 V C -0.060 176.069 176.094 0.058 0.000 1.023 127 V CA -0.696 61.636 62.300 0.053 0.000 0.808 127 V CB 0.634 32.464 31.823 0.012 0.000 1.035 127 V HN 0.717 nan 8.190 nan 0.000 0.445 128 Q N 2.477 122.169 119.800 -0.180 0.000 2.299 128 Q HA 0.672 5.012 4.340 0.000 0.000 0.246 128 Q C -0.329 175.329 176.000 -0.569 0.000 0.935 128 Q CA -0.424 55.105 55.803 -0.457 0.000 0.887 128 Q CB 2.279 30.745 28.738 -0.454 0.000 1.223 128 Q HN 0.766 nan 8.270 nan 0.000 0.439 129 V N -1.495 118.107 119.914 -0.520 0.000 2.709 129 V HA 0.845 4.965 4.120 0.000 0.000 0.308 129 V C -0.531 175.553 176.094 -0.016 0.000 1.062 129 V CA -0.781 61.383 62.300 -0.227 0.000 0.901 129 V CB 1.694 33.344 31.823 -0.288 0.000 1.003 129 V HN 0.861 nan 8.190 nan 0.000 0.425 130 T N 1.872 116.547 114.554 0.203 0.000 2.876 130 T HA 0.731 5.081 4.350 0.000 0.000 0.289 130 T C -3.075 171.738 174.700 0.188 0.000 1.014 130 T CA -2.331 59.892 62.100 0.205 0.000 0.986 130 T CB 1.787 70.747 68.868 0.153 0.000 1.021 130 T HN 0.601 nan 8.240 nan 0.000 0.458 131 P HA 0.238 nan 4.420 nan 0.000 0.265 131 P C -0.890 176.344 177.300 -0.109 0.000 1.193 131 P CA 0.250 63.101 63.100 -0.416 0.000 0.765 131 P CB 0.080 31.519 31.700 -0.435 0.000 0.823 132 H N 1.113 120.098 119.070 -0.141 0.000 3.275 132 H HA 0.257 4.813 4.556 0.000 0.000 0.326 132 H C -0.701 174.771 175.328 0.241 0.000 1.096 132 H CA -0.386 55.701 56.048 0.064 0.000 1.579 132 H CB 0.235 30.167 29.762 0.283 0.000 1.834 132 H HN 0.505 nan 8.280 nan 0.000 0.510 133 H N 3.435 122.365 119.070 -0.233 0.000 2.683 133 H HA 0.414 4.970 4.556 0.000 0.000 0.339 133 H C 0.240 175.434 175.328 -0.223 0.000 1.081 133 H CA -0.396 55.548 56.048 -0.173 0.000 1.432 133 H CB 1.487 31.114 29.762 -0.225 0.000 1.462 133 H HN 0.345 nan 8.280 nan 0.000 0.557 134 V N 1.598 121.503 119.914 -0.015 0.000 3.113 134 V HA 0.485 4.605 4.120 0.000 0.000 0.316 134 V C -0.153 175.934 176.094 -0.011 0.000 1.125 134 V CA -1.203 61.019 62.300 -0.130 0.000 1.026 134 V CB 1.677 33.305 31.823 -0.326 0.000 1.080 134 V HN 0.524 nan 8.190 nan 0.000 0.444 135 L N 1.065 122.291 121.223 0.006 0.000 2.454 135 L HA 0.649 4.989 4.340 0.000 0.000 0.256 135 L C -0.367 176.613 176.870 0.183 0.000 1.136 135 L CA -0.736 54.144 54.840 0.066 0.000 0.804 135 L CB 1.514 43.591 42.059 0.031 0.000 1.181 135 L HN 0.507 nan 8.230 nan 0.000 0.469 136 V N -0.166 119.837 119.914 0.149 0.000 2.628 136 V HA 0.175 4.295 4.120 0.000 0.000 0.306 136 V C -0.259 175.883 176.094 0.080 0.000 1.045 136 V CA -0.761 61.616 62.300 0.128 0.000 0.905 136 V CB 1.877 33.758 31.823 0.096 0.000 0.997 136 V HN 0.668 nan 8.190 nan 0.000 0.436 137 D N 2.844 123.272 120.400 0.046 0.000 2.358 137 D HA 0.059 4.700 4.640 0.000 0.000 0.258 137 D C 0.946 177.281 176.300 0.057 0.000 1.223 137 D CA 0.001 54.038 54.000 0.062 0.000 0.886 137 D CB 1.438 42.274 40.800 0.060 0.000 1.120 137 D HN 0.651 nan 8.370 nan 0.000 0.482 138 E N 2.711 122.915 120.200 0.007 0.000 2.130 138 E HA -0.235 4.115 4.350 0.000 0.000 0.196 138 E C 1.128 177.654 176.600 -0.124 0.000 0.998 138 E CA 1.698 58.038 56.400 -0.099 0.000 0.806 138 E CB -0.144 29.341 29.700 -0.358 0.000 0.738 138 E HN 0.650 nan 8.360 nan 0.000 0.459 139 Y N -0.119 120.156 120.300 -0.041 0.000 2.205 139 Y HA -0.046 4.504 4.550 0.000 0.000 0.292 139 Y C 2.843 178.776 175.900 0.055 0.000 1.119 139 Y CA 1.220 59.223 58.100 -0.162 0.000 1.117 139 Y CB -0.593 37.600 38.460 -0.445 0.000 1.037 139 Y HN 0.128 nan 8.280 nan 0.000 0.510 140 T N -3.718 110.937 114.554 0.167 0.000 3.054 140 T HA 0.274 4.624 4.350 0.000 0.000 0.259 140 T C 1.865 176.552 174.700 -0.022 0.000 1.092 140 T CA 0.647 62.790 62.100 0.071 0.000 1.121 140 T CB -0.268 68.611 68.868 0.019 0.000 0.912 140 T HN 0.562 nan 8.240 nan 0.000 0.489 141 G N 1.367 110.136 108.800 -0.052 0.000 2.184 141 G HA2 -0.257 3.703 3.960 0.000 0.000 0.264 141 G HA3 -0.257 3.703 3.960 0.000 0.000 0.264 141 G C -0.117 174.573 174.900 -0.351 0.000 0.975 141 G CA 0.277 45.254 45.100 -0.206 0.000 0.642 141 G HN 0.682 nan 8.290 nan 0.000 0.536 142 E N -0.979 119.072 120.200 -0.248 0.000 2.409 142 E HA 0.300 4.650 4.350 0.000 0.000 0.257 142 E C 0.117 176.576 176.600 -0.235 0.000 1.150 142 E CA -0.363 55.848 56.400 -0.315 0.000 0.942 142 E CB 0.394 30.031 29.700 -0.106 0.000 0.979 142 E HN 0.448 nan 8.360 nan 0.000 0.447 143 W N 0.632 122.004 121.300 0.120 0.000 2.272 143 W HA 0.352 5.012 4.660 0.000 0.000 0.318 143 W C -0.605 176.049 176.519 0.224 0.000 1.255 143 W CA -0.750 56.693 57.345 0.165 0.000 1.200 143 W CB 0.657 30.211 29.460 0.158 0.000 1.170 143 W HN 0.087 nan 8.180 nan 0.000 0.549 144 V N 3.934 124.081 119.914 0.389 0.000 2.444 144 V HA 0.373 4.493 4.120 0.000 0.000 0.294 144 V C -0.612 175.476 176.094 -0.010 0.000 1.022 144 V CA -0.601 61.829 62.300 0.217 0.000 0.850 144 V CB 1.438 33.341 31.823 0.134 0.000 0.992 144 V HN 0.523 nan 8.190 nan 0.000 0.426 145 D N 2.576 122.861 120.400 -0.192 0.000 2.878 145 D HA 0.182 4.822 4.640 0.000 0.000 0.211 145 D C 0.767 176.867 176.300 -0.333 0.000 1.271 145 D CA -0.356 53.358 54.000 -0.477 0.000 0.845 145 D CB 2.632 42.757 40.800 -1.125 0.000 1.679 145 D HN 0.290 nan 8.370 nan 0.000 0.536 146 S N 1.881 117.475 115.700 -0.176 0.000 2.407 146 S HA -0.269 4.201 4.470 0.000 0.000 0.235 146 S C 1.668 176.234 174.600 -0.057 0.000 1.036 146 S CA 1.972 60.049 58.200 -0.205 0.000 1.013 146 S CB -0.068 62.967 63.200 -0.276 0.000 0.820 146 S HN 0.684 nan 8.310 nan 0.000 0.476 147 Q N -0.299 119.493 119.800 -0.013 0.000 2.425 147 Q HA 0.148 4.488 4.340 0.000 0.000 0.204 147 Q C 0.095 176.187 176.000 0.154 0.000 0.933 147 Q CA -0.028 55.838 55.803 0.104 0.000 0.939 147 Q CB -0.265 28.559 28.738 0.143 0.000 1.044 147 Q HN 0.441 nan 8.270 nan 0.000 0.513 148 F N 1.556 121.543 119.950 0.062 0.000 2.553 148 F HA 0.068 4.595 4.527 0.000 0.000 0.356 148 F C 1.011 176.848 175.800 0.063 0.000 1.142 148 F CA -1.269 56.762 58.000 0.052 0.000 1.322 148 F CB 0.539 39.561 39.000 0.038 0.000 1.126 148 F HN 0.047 nan 8.300 nan 0.000 0.599 149 I N 3.960 124.688 120.570 0.262 0.000 2.826 149 I HA -0.206 3.964 4.170 0.000 0.000 0.295 149 I C 0.940 177.153 176.117 0.159 0.000 1.213 149 I CA 0.514 61.908 61.300 0.156 0.000 1.436 149 I CB -0.288 37.772 38.000 0.101 0.000 1.348 149 I HN 0.737 nan 8.210 nan 0.000 0.570 150 N N 4.717 123.494 118.700 0.129 0.000 2.765 150 N HA -0.249 4.491 4.740 0.000 0.000 0.248 150 N C 1.162 176.775 175.510 0.171 0.000 1.063 150 N CA 1.363 54.489 53.050 0.127 0.000 0.862 150 N CB -0.968 37.577 38.487 0.096 0.000 1.145 150 N HN 1.063 nan 8.380 nan 0.000 0.581 151 G N -0.882 108.049 108.800 0.218 0.000 2.179 151 G HA2 -0.356 3.604 3.960 0.000 0.000 0.260 151 G HA3 -0.356 3.604 3.960 0.000 0.000 0.260 151 G C -0.059 175.012 174.900 0.285 0.000 0.977 151 G CA 1.428 46.659 45.100 0.220 0.000 0.641 151 G HN 0.860 nan 8.290 nan 0.000 0.533 152 K N -1.525 119.077 120.400 0.337 0.000 2.568 152 K HA 0.758 5.078 4.320 0.000 0.000 0.273 152 K C -0.588 176.140 176.600 0.213 0.000 0.951 152 K CA -0.410 56.101 56.287 0.374 0.000 0.854 152 K CB 1.135 33.772 32.500 0.229 0.000 1.424 152 K HN 1.179 nan 8.250 nan 0.000 0.427 153 c N 0.625 119.302 118.600 0.129 0.000 3.086 153 c HA 0.813 5.383 4.570 0.000 0.000 0.311 153 c C -0.487 173.671 174.090 0.113 0.000 1.260 153 c CA 0.156 56.481 56.329 -0.007 0.000 1.426 153 c CB 1.413 43.719 42.510 -0.341 0.000 1.826 153 c HN 1.131 nan 8.230 nan 0.000 0.474 154 S N 2.552 118.304 115.700 0.087 0.000 2.843 154 S HA 0.439 4.909 4.470 0.000 0.000 0.249 154 S C -0.393 174.284 174.600 0.128 0.000 1.047 154 S CA -0.449 57.766 58.200 0.026 0.000 1.042 154 S CB -0.598 62.588 63.200 -0.023 0.000 0.936 154 S HN 0.809 nan 8.310 nan 0.000 0.531 155 N N 1.100 119.977 118.700 0.295 0.000 2.629 155 N HA 0.284 5.024 4.740 0.000 0.000 0.279 155 N C 0.184 176.015 175.510 0.534 0.000 1.344 155 N CA -0.629 52.628 53.050 0.345 0.000 0.789 155 N CB 0.692 39.315 38.487 0.226 0.000 1.508 155 N HN 0.228 nan 8.380 nan 0.000 0.516 156 Y N -0.248 120.189 120.300 0.229 0.000 2.574 156 Y HA 0.384 4.934 4.550 0.000 0.000 0.294 156 Y C -0.004 175.855 175.900 -0.067 0.000 1.142 156 Y CA 0.430 58.617 58.100 0.146 0.000 1.314 156 Y CB -0.226 38.285 38.460 0.085 0.000 0.991 156 Y HN 0.292 nan 8.280 nan 0.000 0.555 157 I N 0.899 121.243 120.570 -0.377 0.000 2.499 157 I HA 0.350 4.520 4.170 0.000 0.000 0.288 157 I C -1.220 174.776 176.117 -0.202 0.000 1.048 157 I CA -0.653 60.323 61.300 -0.540 0.000 1.062 157 I CB 1.911 39.377 38.000 -0.889 0.000 1.238 157 I HN -0.070 nan 8.210 nan 0.000 0.426 158 c N 6.759 125.301 118.600 -0.096 0.000 2.408 158 c HA 0.568 5.138 4.570 0.000 0.000 0.321 158 c C -2.388 171.701 174.090 -0.002 0.000 1.245 158 c CA -1.497 54.756 56.329 -0.127 0.000 1.523 158 c CB 1.528 43.715 42.510 -0.538 0.000 2.178 158 c HN 0.430 nan 8.230 nan 0.000 0.488 159 P HA 0.307 nan 4.420 nan 0.000 0.278 159 P C -0.159 177.241 177.300 0.168 0.000 1.238 159 P CA 0.429 63.580 63.100 0.084 0.000 0.794 159 P CB 1.061 32.792 31.700 0.052 0.000 0.955 160 T N -2.412 112.265 114.554 0.206 0.000 2.938 160 T HA 0.270 4.620 4.350 0.000 0.000 0.285 160 T C 1.418 176.227 174.700 0.183 0.000 1.028 160 T CA -0.404 61.846 62.100 0.249 0.000 1.005 160 T CB 0.424 69.449 68.868 0.262 0.000 1.157 160 T HN 0.185 nan 8.240 nan 0.000 0.550 161 V N -1.762 118.259 119.914 0.178 0.000 2.828 161 V HA 0.042 4.162 4.120 0.000 0.000 0.260 161 V C 0.910 177.089 176.094 0.141 0.000 1.101 161 V CA 1.447 63.825 62.300 0.131 0.000 1.123 161 V CB -1.886 30.001 31.823 0.107 0.000 0.704 161 V HN 0.994 nan 8.190 nan 0.000 0.493 162 H N 2.015 121.132 119.070 0.079 0.000 2.595 162 H HA 0.426 4.982 4.556 0.000 0.000 0.313 162 H C 1.159 176.541 175.328 0.091 0.000 1.023 162 H CA -0.352 55.736 56.048 0.065 0.000 1.218 162 H CB 0.949 30.738 29.762 0.045 0.000 1.403 162 H HN 0.318 nan 8.280 nan 0.000 0.477 163 N N 2.012 120.615 118.700 -0.162 0.000 2.519 163 N HA -0.182 4.558 4.740 0.000 0.000 0.186 163 N C 1.525 177.055 175.510 0.033 0.000 1.062 163 N CA 1.239 54.265 53.050 -0.040 0.000 0.910 163 N CB -0.043 38.408 38.487 -0.060 0.000 0.958 163 N HN 0.429 nan 8.380 nan 0.000 0.445 164 S N -0.699 115.051 115.700 0.083 0.000 2.377 164 S HA 0.002 4.472 4.470 0.000 0.000 0.223 164 S C 0.432 175.196 174.600 0.273 0.000 1.030 164 S CA 0.393 58.739 58.200 0.244 0.000 0.970 164 S CB -0.680 62.799 63.200 0.465 0.000 0.830 164 S HN 0.398 nan 8.310 nan 0.000 0.473 165 T N 2.023 116.786 114.554 0.347 0.000 2.856 165 T HA 0.490 4.840 4.350 0.000 0.000 0.292 165 T C -0.187 174.659 174.700 0.243 0.000 0.980 165 T CA -0.174 62.100 62.100 0.291 0.000 1.091 165 T CB 1.318 70.339 68.868 0.256 0.000 0.936 165 T HN 0.406 nan 8.240 nan 0.000 0.503 166 T N 1.962 116.662 114.554 0.244 0.000 2.912 166 T HA 0.492 4.842 4.350 0.000 0.000 0.299 166 T C -1.798 173.097 174.700 0.324 0.000 1.052 166 T CA -0.883 61.359 62.100 0.235 0.000 0.996 166 T CB 1.009 69.974 68.868 0.163 0.000 1.070 166 T HN 0.672 nan 8.240 nan 0.000 0.465 167 W N 4.211 125.570 121.300 0.098 0.000 2.433 167 W HA 0.617 5.277 4.660 0.000 0.000 0.315 167 W C -1.025 175.480 176.519 -0.023 0.000 1.087 167 W CA -0.346 57.069 57.345 0.116 0.000 1.205 167 W CB 0.711 30.300 29.460 0.216 0.000 1.288 167 W HN 0.807 nan 8.180 nan 0.000 0.504 168 H N 3.066 121.694 119.070 -0.737 0.000 2.587 168 H HA 0.286 4.842 4.556 0.000 0.000 0.325 168 H C 0.208 174.836 175.328 -1.167 0.000 1.012 168 H CA -0.458 55.180 56.048 -0.684 0.000 1.213 168 H CB 1.345 30.913 29.762 -0.324 0.000 1.431 168 H HN 0.309 nan 8.280 nan 0.000 0.492 169 S N 1.715 116.775 115.700 -1.068 0.000 2.562 169 S HA 0.055 4.525 4.470 0.000 0.000 0.281 169 S C 0.314 174.749 174.600 -0.274 0.000 1.333 169 S CA -0.513 57.085 58.200 -1.003 0.000 1.052 169 S CB 0.997 63.923 63.200 -0.457 0.000 0.884 169 S HN 0.705 nan 8.310 nan 0.000 0.506 170 D N 1.294 121.619 120.400 -0.125 0.000 2.945 170 D HA 0.299 4.939 4.640 0.000 0.000 0.369 170 D C -1.542 174.895 176.300 0.230 0.000 1.294 170 D CA -0.318 53.759 54.000 0.128 0.000 0.778 170 D CB -0.186 40.773 40.800 0.264 0.000 1.188 170 D HN 0.615 nan 8.370 nan 0.000 0.479 171 Y N 0.080 120.443 120.300 0.104 0.000 2.409 171 Y HA 0.361 4.911 4.550 -0.000 0.000 0.321 171 Y C -1.697 174.396 175.900 0.321 0.000 1.209 171 Y CA -0.941 57.273 58.100 0.189 0.000 1.086 171 Y CB 1.082 39.666 38.460 0.206 0.000 1.320 171 Y HN -0.318 nan 8.280 nan 0.000 0.440 172 K N 4.365 124.617 120.400 -0.247 0.000 2.265 172 K HA 0.515 4.835 4.320 0.000 0.000 0.267 172 K C -1.234 175.165 176.600 -0.335 0.000 0.994 172 K CA -0.612 55.589 56.287 -0.144 0.000 0.860 172 K CB 1.681 34.114 32.500 -0.112 0.000 1.099 172 K HN 0.439 nan 8.250 nan 0.000 0.448 173 V N 4.553 124.400 119.914 -0.112 0.000 2.425 173 V HA -0.009 4.111 4.120 0.000 0.000 0.276 173 V C 1.023 177.023 176.094 -0.158 0.000 1.017 173 V CA -0.066 62.146 62.300 -0.147 0.000 1.062 173 V CB 0.044 31.735 31.823 -0.219 0.000 0.997 173 V HN 0.632 nan 8.190 nan 0.000 0.476 174 K N 3.629 123.949 120.400 -0.133 0.000 2.244 174 K HA 0.307 4.627 4.320 0.000 0.000 0.242 174 K C 1.015 177.601 176.600 -0.023 0.000 1.082 174 K CA 0.421 56.675 56.287 -0.055 0.000 0.841 174 K CB 0.085 32.595 32.500 0.017 0.000 1.129 174 K HN 0.866 nan 8.250 nan 0.000 0.516 175 G N 0.976 109.786 108.800 0.018 0.000 2.254 175 G HA2 0.028 3.988 3.960 0.000 0.000 0.253 175 G HA3 0.028 3.988 3.960 0.000 0.000 0.253 175 G C 0.488 175.448 174.900 0.101 0.000 1.246 175 G CA -0.215 44.899 45.100 0.022 0.000 0.946 175 G HN 0.371 nan 8.290 nan 0.000 0.474 176 L N 2.501 123.767 121.223 0.072 0.000 2.093 176 L HA -0.023 4.317 4.340 0.000 0.000 0.208 176 L C 2.603 179.524 176.870 0.085 0.000 1.085 176 L CA 1.385 56.331 54.840 0.176 0.000 0.755 176 L CB -0.461 41.636 42.059 0.064 0.000 0.904 176 L HN 0.649 nan 8.230 nan 0.000 0.435 177 c N -1.629 116.948 118.600 -0.038 0.000 2.735 177 c HA 0.110 4.680 4.570 0.000 0.000 0.271 177 c C 2.091 176.156 174.090 -0.041 0.000 1.281 177 c CA -0.779 55.488 56.329 -0.103 0.000 1.719 177 c CB -0.404 41.992 42.510 -0.191 0.000 2.024 177 c HN 0.433 nan 8.230 nan 0.000 0.566 178 D N 1.591 121.983 120.400 -0.014 0.000 2.239 178 D HA -0.090 4.550 4.640 0.000 0.000 0.202 178 D C 1.196 177.494 176.300 -0.003 0.000 0.993 178 D CA 1.275 55.271 54.000 -0.006 0.000 0.874 178 D CB -0.070 40.736 40.800 0.009 0.000 0.922 178 D HN 0.467 nan 8.370 nan 0.000 0.464 179 S N -0.082 115.612 115.700 -0.011 0.000 2.578 179 S HA 0.230 4.701 4.470 0.000 0.000 0.283 179 S C -0.008 174.590 174.600 -0.003 0.000 1.195 179 S CA -0.909 57.276 58.200 -0.024 0.000 1.050 179 S CB 0.688 63.841 63.200 -0.079 0.000 1.012 179 S HN -0.068 nan 8.310 nan 0.000 0.511 180 N N 2.499 121.196 118.700 -0.004 0.000 2.479 180 N HA 0.225 4.965 4.740 0.000 0.000 0.257 180 N C -0.310 175.193 175.510 -0.011 0.000 1.232 180 N CA 0.022 53.075 53.050 0.005 0.000 0.920 180 N CB 0.097 38.583 38.487 -0.002 0.000 1.105 180 N HN 0.561 nan 8.380 nan 0.000 0.444 181 L N 1.438 122.652 121.223 -0.014 0.000 2.436 181 L HA 0.286 4.626 4.340 0.000 0.000 0.265 181 L C 0.238 177.089 176.870 -0.032 0.000 1.168 181 L CA -0.402 54.432 54.840 -0.010 0.000 0.815 181 L CB 0.306 42.365 42.059 0.000 0.000 1.109 181 L HN 0.324 nan 8.230 nan 0.000 0.462 182 I N 0.923 121.468 120.570 -0.041 0.000 2.339 182 I HA 0.167 4.337 4.170 0.000 0.000 0.290 182 I C 0.264 176.351 176.117 -0.050 0.000 0.994 182 I CA 0.379 61.648 61.300 -0.051 0.000 1.191 182 I CB 1.623 39.580 38.000 -0.072 0.000 1.343 182 I HN 0.507 nan 8.210 nan 0.000 0.458 183 S N 7.998 123.674 115.700 -0.040 0.000 2.568 183 S HA 0.708 5.178 4.470 0.000 0.000 0.282 183 S C -0.143 174.435 174.600 -0.038 0.000 1.338 183 S CA -0.220 57.959 58.200 -0.036 0.000 1.045 183 S CB 0.310 63.495 63.200 -0.025 0.000 0.873 183 S HN 0.627 nan 8.310 nan 0.000 0.516 184 M N 0.241 119.819 119.600 -0.037 0.000 2.958 184 M HA 0.421 4.901 4.480 0.000 0.000 0.265 184 M C -2.524 173.757 176.300 -0.031 0.000 0.976 184 M CA -0.930 54.353 55.300 -0.029 0.000 0.792 184 M CB 1.241 33.817 32.600 -0.040 0.000 1.668 184 M HN 0.203 nan 8.290 nan 0.000 0.559 185 D N 3.097 123.486 120.400 -0.018 0.000 2.193 185 D HA 0.741 5.381 4.640 0.000 0.000 0.244 185 D C -0.437 175.844 176.300 -0.033 0.000 1.064 185 D CA -0.143 53.840 54.000 -0.028 0.000 0.845 185 D CB 1.960 42.747 40.800 -0.021 0.000 1.148 185 D HN 0.718 nan 8.370 nan 0.000 0.464 186 I N -2.032 118.501 120.570 -0.061 0.000 3.076 186 I HA 0.543 4.713 4.170 0.000 0.000 0.313 186 I C -0.120 175.978 176.117 -0.032 0.000 1.053 186 I CA -0.713 60.551 61.300 -0.060 0.000 1.048 186 I CB 1.700 39.645 38.000 -0.092 0.000 1.264 186 I HN -0.037 nan 8.210 nan 0.000 0.498 187 T N 2.812 117.344 114.554 -0.036 0.000 2.767 187 T HA 0.373 4.723 4.350 0.000 0.000 0.284 187 T C -0.840 173.827 174.700 -0.056 0.000 0.973 187 T CA 0.008 62.023 62.100 -0.141 0.000 0.996 187 T CB 0.505 69.188 68.868 -0.308 0.000 0.927 187 T HN 0.451 nan 8.240 nan 0.000 0.456 188 F N 4.195 123.983 119.950 -0.270 0.000 2.385 188 F HA 0.607 5.134 4.527 0.000 0.000 0.360 188 F C -1.141 174.429 175.800 -0.383 0.000 1.122 188 F CA -1.393 56.437 58.000 -0.283 0.000 1.090 188 F CB 0.349 39.264 39.000 -0.143 0.000 1.150 188 F HN 0.451 nan 8.300 nan 0.000 0.472 189 F N 4.156 123.604 119.950 -0.837 0.000 2.394 189 F HA 0.543 5.070 4.527 0.000 0.000 0.340 189 F C 0.111 175.365 175.800 -0.909 0.000 1.105 189 F CA -0.126 57.501 58.000 -0.622 0.000 1.124 189 F CB 1.542 40.470 39.000 -0.119 0.000 1.145 189 F HN 0.442 nan 8.300 nan 0.000 0.505 190 S N 1.165 116.643 115.700 -0.371 0.000 2.638 190 S HA 0.315 4.785 4.470 0.000 0.000 0.274 190 S C 0.295 174.859 174.600 -0.060 0.000 1.157 190 S CA -1.054 56.986 58.200 -0.266 0.000 0.826 190 S CB 1.997 65.040 63.200 -0.261 0.000 1.139 190 S HN 0.653 nan 8.310 nan 0.000 0.474 191 E N 1.000 121.192 120.200 -0.014 0.000 2.076 191 E HA -0.118 4.232 4.350 0.000 0.000 0.190 191 E C 0.755 177.362 176.600 0.012 0.000 0.979 191 E CA 1.299 57.707 56.400 0.013 0.000 0.807 191 E CB 0.054 29.767 29.700 0.022 0.000 0.761 191 E HN 0.737 nan 8.360 nan 0.000 0.454 192 D N -0.764 119.643 120.400 0.012 0.000 2.340 192 D HA 0.031 4.671 4.640 0.000 0.000 0.217 192 D C 0.747 177.054 176.300 0.012 0.000 1.081 192 D CA 0.463 54.474 54.000 0.017 0.000 0.842 192 D CB 0.057 40.874 40.800 0.028 0.000 0.934 192 D HN 0.136 nan 8.370 nan 0.000 0.511 193 G N 1.110 109.903 108.800 -0.012 0.000 2.395 193 G HA2 -0.311 3.649 3.960 0.000 0.000 0.292 193 G HA3 -0.311 3.649 3.960 0.000 0.000 0.292 193 G C -0.285 174.627 174.900 0.021 0.000 0.953 193 G CA 0.784 45.866 45.100 -0.030 0.000 1.207 193 G HN 0.603 nan 8.290 nan 0.000 0.503 194 E N -0.854 119.392 120.200 0.078 0.000 2.292 194 E HA 0.471 4.821 4.350 0.000 0.000 0.272 194 E C 1.384 178.127 176.600 0.238 0.000 0.881 194 E CA -1.082 55.391 56.400 0.121 0.000 0.754 194 E CB 0.859 30.608 29.700 0.081 0.000 1.201 194 E HN 0.027 nan 8.360 nan 0.000 0.425 195 L N 2.361 123.703 121.223 0.197 0.000 2.261 195 L HA -0.150 4.190 4.340 0.000 0.000 0.216 195 L C 2.062 178.975 176.870 0.072 0.000 1.114 195 L CA 1.467 56.402 54.840 0.159 0.000 0.777 195 L CB -0.333 41.771 42.059 0.075 0.000 0.910 195 L HN 0.558 nan 8.230 nan 0.000 0.440 196 S N -2.654 113.094 115.700 0.081 0.000 2.555 196 S HA -0.074 4.396 4.470 0.000 0.000 0.230 196 S C 1.753 176.389 174.600 0.060 0.000 0.978 196 S CA 0.725 58.948 58.200 0.037 0.000 0.934 196 S CB -0.079 63.138 63.200 0.030 0.000 0.766 196 S HN 0.245 nan 8.310 nan 0.000 0.533 197 S N 1.256 117.059 115.700 0.171 0.000 2.650 197 S HA 0.316 4.786 4.470 0.000 0.000 0.219 197 S C 0.457 175.239 174.600 0.303 0.000 0.960 197 S CA -0.321 58.024 58.200 0.241 0.000 0.925 197 S CB -0.393 62.986 63.200 0.297 0.000 0.775 197 S HN 0.386 nan 8.310 nan 0.000 0.525 198 L N 1.729 122.973 121.223 0.034 0.000 2.578 198 L HA 0.061 4.401 4.340 0.000 0.000 0.279 198 L C 1.617 178.466 176.870 -0.034 0.000 1.227 198 L CA 1.422 56.176 54.840 -0.144 0.000 0.900 198 L CB -0.822 41.089 42.059 -0.247 0.000 1.144 198 L HN 0.477 nan 8.230 nan 0.000 0.496 199 G N 3.544 112.469 108.800 0.209 0.000 2.175 199 G HA2 -0.319 3.641 3.960 0.000 0.000 0.265 199 G HA3 -0.319 3.641 3.960 0.000 0.000 0.265 199 G C 0.618 175.612 174.900 0.156 0.000 0.979 199 G CA 0.430 45.662 45.100 0.220 0.000 0.663 199 G HN 0.576 nan 8.290 nan 0.000 0.533 200 K N 0.687 121.188 120.400 0.168 0.000 2.205 200 K HA 0.350 4.670 4.320 0.000 0.000 0.279 200 K C 0.481 177.174 176.600 0.155 0.000 1.027 200 K CA -0.545 55.821 56.287 0.131 0.000 0.932 200 K CB 1.178 33.745 32.500 0.112 0.000 1.032 200 K HN 0.346 nan 8.250 nan 0.000 0.466 201 E N 0.941 121.212 120.200 0.118 0.000 2.415 201 E HA -0.010 4.340 4.350 0.000 0.000 0.263 201 E C 0.179 176.841 176.600 0.103 0.000 0.995 201 E CA 0.556 57.023 56.400 0.112 0.000 0.915 201 E CB 0.231 29.981 29.700 0.083 0.000 0.951 201 E HN 0.824 nan 8.360 nan 0.000 0.449 202 G N 3.161 112.028 108.800 0.111 0.000 2.356 202 G HA2 -0.190 3.771 3.960 0.000 0.000 0.233 202 G HA3 -0.190 3.771 3.960 0.000 0.000 0.233 202 G C -0.025 174.935 174.900 0.100 0.000 1.105 202 G CA 0.138 45.296 45.100 0.096 0.000 0.861 202 G HN 0.729 nan 8.290 nan 0.000 0.493 203 T N -2.607 112.025 114.554 0.129 0.000 2.716 203 T HA 1.011 5.361 4.350 0.000 0.000 0.286 203 T C 0.260 175.028 174.700 0.114 0.000 1.052 203 T CA -0.130 62.019 62.100 0.081 0.000 1.024 203 T CB 2.457 71.415 68.868 0.151 0.000 1.349 203 T HN 1.893 nan 8.240 nan 0.000 0.525 204 G N -0.705 108.089 108.800 -0.010 0.000 2.601 204 G HA2 0.624 4.584 3.960 0.000 0.000 0.291 204 G HA3 0.624 4.584 3.960 0.000 0.000 0.291 204 G C -2.241 172.600 174.900 -0.097 0.000 1.456 204 G CA -0.886 44.210 45.100 -0.007 0.000 0.804 204 G HN 0.600 nan 8.290 nan 0.000 0.499 205 F N -0.125 119.939 119.950 0.190 0.000 2.599 205 F HA 0.879 5.407 4.527 0.000 0.000 0.311 205 F C 0.308 176.302 175.800 0.322 0.000 1.076 205 F CA -0.873 57.361 58.000 0.389 0.000 0.937 205 F CB 2.940 42.222 39.000 0.471 0.000 1.282 205 F HN 0.505 nan 8.300 nan 0.000 0.460 206 R N 1.167 121.946 120.500 0.465 0.000 2.664 206 R HA 0.633 4.973 4.340 0.000 0.000 0.266 206 R C -1.737 174.388 176.300 -0.291 0.000 1.046 206 R CA -0.359 55.800 56.100 0.098 0.000 0.885 206 R CB 2.194 32.760 30.300 0.443 0.000 1.254 206 R HN 0.895 nan 8.270 nan 0.000 0.465 207 S N 0.894 116.163 115.700 -0.719 0.000 2.656 207 S HA 0.337 4.807 4.470 0.000 0.000 0.273 207 S C -0.211 174.191 174.600 -0.330 0.000 1.168 207 S CA -0.826 57.089 58.200 -0.474 0.000 0.817 207 S CB 1.481 64.379 63.200 -0.503 0.000 1.146 207 S HN 0.632 nan 8.310 nan 0.000 0.475 208 N N -0.098 118.473 118.700 -0.215 0.000 2.609 208 N HA 0.117 4.857 4.740 0.000 0.000 0.190 208 N C -0.280 174.901 175.510 -0.548 0.000 1.157 208 N CA 0.809 53.639 53.050 -0.366 0.000 0.918 208 N CB -0.563 37.654 38.487 -0.449 0.000 0.978 208 N HN 0.648 nan 8.380 nan 0.000 0.448 209 Y N -1.305 118.944 120.300 -0.085 0.000 2.563 209 Y HA 0.255 4.805 4.550 0.000 0.000 0.250 209 Y C -0.322 175.704 175.900 0.210 0.000 1.126 209 Y CA -0.898 57.237 58.100 0.060 0.000 1.231 209 Y CB 0.212 38.733 38.460 0.103 0.000 1.288 209 Y HN -0.102 nan 8.280 nan 0.000 0.537 210 F N -1.831 118.242 119.950 0.206 0.000 2.641 210 F HA 0.891 5.418 4.527 0.000 0.000 0.308 210 F C -0.424 175.474 175.800 0.162 0.000 1.105 210 F CA -2.405 55.706 58.000 0.184 0.000 0.964 210 F CB 0.454 39.574 39.000 0.200 0.000 1.294 210 F HN -0.180 nan 8.300 nan 0.000 0.442 211 A N 1.783 124.815 122.820 0.354 0.000 2.386 211 A HA 0.294 4.614 4.320 0.000 0.000 0.246 211 A C -0.881 176.924 177.584 0.369 0.000 1.089 211 A CA -0.257 51.919 52.037 0.233 0.000 0.790 211 A CB -0.092 19.044 19.000 0.226 0.000 1.042 211 A HN 0.986 nan 8.150 nan 0.000 0.497 212 Y N 0.085 120.497 120.300 0.188 0.000 2.702 212 Y HA 0.304 4.854 4.550 0.000 0.000 0.336 212 Y C 0.416 176.627 175.900 0.520 0.000 1.235 212 Y CA 1.379 59.675 58.100 0.327 0.000 1.492 212 Y CB 0.346 38.942 38.460 0.226 0.000 1.308 212 Y HN 0.776 nan 8.280 nan 0.000 0.589 213 E N 2.721 122.690 120.200 -0.385 0.000 2.331 213 E HA 0.275 4.625 4.350 0.000 0.000 0.275 213 E C -1.415 174.998 176.600 -0.313 0.000 0.895 213 E CA -0.841 55.501 56.400 -0.098 0.000 0.753 213 E CB 1.525 31.348 29.700 0.204 0.000 1.216 213 E HN 0.640 nan 8.360 nan 0.000 0.434 214 T N 2.649 117.182 114.554 -0.035 0.000 2.750 214 T HA 0.294 4.644 4.350 0.000 0.000 0.286 214 T C 0.249 175.070 174.700 0.201 0.000 0.911 214 T CA 0.093 62.242 62.100 0.082 0.000 1.130 214 T CB 0.375 69.320 68.868 0.128 0.000 0.873 214 T HN 0.492 nan 8.240 nan 0.000 0.536 215 G N 1.072 110.058 108.800 0.311 0.000 2.415 215 G HA2 0.512 4.472 3.960 0.000 0.000 0.269 215 G HA3 0.512 4.472 3.960 0.000 0.000 0.269 215 G C 0.816 175.944 174.900 0.380 0.000 1.209 215 G CA -0.046 45.385 45.100 0.552 0.000 0.835 215 G HN 0.957 nan 8.290 nan 0.000 0.534 216 G N 0.963 109.987 108.800 0.375 0.000 3.345 216 G HA2 -0.165 3.795 3.960 0.000 0.000 0.199 216 G HA3 -0.165 3.795 3.960 0.000 0.000 0.199 216 G C 0.919 175.949 174.900 0.216 0.000 1.057 216 G CA -0.066 45.199 45.100 0.274 0.000 0.865 216 G HN 0.621 nan 8.290 nan 0.000 0.449 217 K N 1.668 122.178 120.400 0.183 0.000 2.410 217 K HA 0.721 5.041 4.320 0.000 0.000 0.200 217 K C 1.036 177.713 176.600 0.129 0.000 1.023 217 K CA 0.656 57.026 56.287 0.137 0.000 1.149 217 K CB 0.571 33.127 32.500 0.094 0.000 0.859 217 K HN 0.645 nan 8.250 nan 0.000 0.514 218 A N 0.548 123.476 122.820 0.180 0.000 2.531 218 A HA 0.234 4.554 4.320 0.000 0.000 0.236 218 A C 0.489 178.099 177.584 0.044 0.000 1.062 218 A CA -0.097 51.973 52.037 0.055 0.000 0.760 218 A CB -0.378 18.663 19.000 0.067 0.000 0.995 218 A HN 0.562 nan 8.150 nan 0.000 0.501 219 c N 0.805 119.337 118.600 -0.112 0.000 3.236 219 c HA 0.872 5.442 4.570 0.000 0.000 0.312 219 c C -0.496 173.540 174.090 -0.090 0.000 1.374 219 c CA -1.162 55.158 56.329 -0.014 0.000 1.455 219 c CB 1.213 43.758 42.510 0.059 0.000 1.834 219 c HN 1.053 nan 8.230 nan 0.000 0.460 220 K N 1.837 122.315 120.400 0.129 0.000 2.183 220 K HA 0.783 5.103 4.320 0.000 0.000 0.274 220 K C -0.558 176.308 176.600 0.444 0.000 1.009 220 K CA -0.322 56.154 56.287 0.314 0.000 0.888 220 K CB 1.237 34.053 32.500 0.526 0.000 1.078 220 K HN 1.066 nan 8.250 nan 0.000 0.459 221 M N 0.181 120.041 119.600 0.433 0.000 2.683 221 M HA 0.285 4.765 4.480 0.000 0.000 0.274 221 M C -1.673 174.641 176.300 0.024 0.000 1.272 221 M CA -0.981 54.460 55.300 0.236 0.000 0.833 221 M CB 2.218 34.865 32.600 0.078 0.000 1.708 221 M HN 0.542 nan 8.290 nan 0.000 0.463 222 Q N 1.267 120.755 119.800 -0.519 0.000 2.261 222 Q HA 0.399 4.739 4.340 0.000 0.000 0.252 222 Q C -1.947 173.736 176.000 -0.527 0.000 0.915 222 Q CA -0.323 55.094 55.803 -0.644 0.000 0.915 222 Q CB 1.845 30.036 28.738 -0.913 0.000 1.204 222 Q HN 0.666 nan 8.270 nan 0.000 0.421 223 Y N 0.685 120.491 120.300 -0.823 0.000 2.338 223 Y HA 0.175 4.725 4.550 0.000 0.000 0.333 223 Y C -0.385 175.201 175.900 -0.523 0.000 0.968 223 Y CA -0.933 56.602 58.100 -0.941 0.000 1.123 223 Y CB 1.046 38.402 38.460 -1.839 0.000 1.165 223 Y HN 0.878 nan 8.280 nan 0.000 0.452 224 c N 6.712 124.733 118.600 -0.965 0.000 3.744 224 c HA -0.280 4.290 4.570 0.000 0.000 0.290 224 c C 1.086 174.854 174.090 -0.536 0.000 1.385 224 c CA 1.474 57.381 56.329 -0.703 0.000 2.099 224 c CB -2.555 39.504 42.510 -0.752 0.000 1.359 224 c HN 1.122 nan 8.230 nan 0.000 0.629 225 K N -2.840 117.274 120.400 -0.476 0.000 3.584 225 K HA -0.205 4.115 4.320 0.000 0.000 0.300 225 K C 0.135 176.488 176.600 -0.412 0.000 1.285 225 K CA 1.714 57.742 56.287 -0.432 0.000 1.008 225 K CB -0.911 31.357 32.500 -0.386 0.000 1.271 225 K HN 0.816 nan 8.250 nan 0.000 0.447 226 H N -0.432 118.543 119.070 -0.158 0.000 2.562 226 H HA 0.135 4.691 4.556 0.000 0.000 0.314 226 H C -0.058 175.346 175.328 0.126 0.000 1.079 226 H CA -0.164 55.925 56.048 0.068 0.000 1.349 226 H CB 0.281 30.193 29.762 0.250 0.000 1.432 226 H HN 0.070 nan 8.280 nan 0.000 0.479 227 W N 2.469 123.975 121.300 0.343 0.000 2.356 227 W HA 0.384 5.044 4.660 0.000 0.000 0.311 227 W C 0.827 177.423 176.519 0.130 0.000 1.328 227 W CA 0.179 57.717 57.345 0.322 0.000 1.251 227 W CB 1.024 30.699 29.460 0.357 0.000 1.280 227 W HN 0.701 nan 8.180 nan 0.000 0.524 228 G N 0.871 109.913 108.800 0.403 0.000 3.021 228 G HA2 0.663 4.623 3.960 0.000 0.000 0.290 228 G HA3 0.663 4.623 3.960 0.000 0.000 0.290 228 G C -1.788 172.783 174.900 -0.549 0.000 1.291 228 G CA -0.779 44.036 45.100 -0.476 0.000 0.834 228 G HN 0.143 nan 8.290 nan 0.000 0.564 229 V N 0.720 119.874 119.914 -1.266 0.000 2.448 229 V HA 0.591 4.711 4.120 0.000 0.000 0.295 229 V C -0.129 175.235 176.094 -1.217 0.000 1.025 229 V CA -0.772 60.806 62.300 -1.203 0.000 0.859 229 V CB 1.510 32.355 31.823 -1.631 0.000 0.988 229 V HN 0.647 nan 8.190 nan 0.000 0.431 230 R N 3.957 124.081 120.500 -0.627 0.000 2.265 230 R HA 0.537 4.877 4.340 0.000 0.000 0.328 230 R C -1.331 174.735 176.300 -0.390 0.000 0.969 230 R CA -0.734 55.128 56.100 -0.397 0.000 0.832 230 R CB 1.175 31.401 30.300 -0.123 0.000 1.139 230 R HN 0.488 nan 8.270 nan 0.000 0.457 231 L N 6.610 127.603 121.223 -0.384 0.000 2.439 231 L HA 0.322 4.662 4.340 0.000 0.000 0.261 231 L C -1.201 175.598 176.870 -0.118 0.000 1.153 231 L CA -2.216 52.494 54.840 -0.217 0.000 0.808 231 L CB 0.805 42.757 42.059 -0.179 0.000 1.126 231 L HN 0.548 nan 8.230 nan 0.000 0.460 232 P HA -0.117 nan 4.420 nan 0.000 0.228 232 P C 0.947 178.238 177.300 -0.015 0.000 1.151 232 P CA 0.988 64.079 63.100 -0.016 0.000 0.770 232 P CB 0.205 31.919 31.700 0.022 0.000 0.786 233 S N -1.761 113.929 115.700 -0.017 0.000 2.501 233 S HA 0.276 4.746 4.470 0.000 0.000 0.220 233 S C 1.694 176.269 174.600 -0.042 0.000 0.997 233 S CA 0.758 58.959 58.200 0.002 0.000 0.919 233 S CB -0.816 62.412 63.200 0.046 0.000 0.778 233 S HN 0.285 nan 8.310 nan 0.000 0.523 234 G N 0.282 109.018 108.800 -0.107 0.000 2.211 234 G HA2 -0.199 3.761 3.960 0.000 0.000 0.201 234 G HA3 -0.199 3.761 3.960 0.000 0.000 0.201 234 G C -0.011 174.715 174.900 -0.290 0.000 0.997 234 G CA -0.212 44.786 45.100 -0.169 0.000 0.652 234 G HN 0.615 nan 8.290 nan 0.000 0.500 235 V N 0.737 120.485 119.914 -0.277 0.000 2.540 235 V HA 0.422 4.542 4.120 0.000 0.000 0.297 235 V C 0.343 176.204 176.094 -0.387 0.000 1.024 235 V CA 0.546 62.632 62.300 -0.355 0.000 1.105 235 V CB 0.683 32.172 31.823 -0.557 0.000 0.938 235 V HN 0.394 nan 8.190 nan 0.000 0.482 236 W N 8.230 129.131 121.300 -0.665 0.000 2.666 236 W HA 0.749 5.409 4.660 0.000 0.000 0.334 236 W C -1.065 175.337 176.519 -0.196 0.000 1.051 236 W CA -1.170 55.821 57.345 -0.591 0.000 1.224 236 W CB 1.630 30.670 29.460 -0.700 0.000 1.405 236 W HN 0.516 nan 8.180 nan 0.000 0.513 237 F N 2.718 121.971 119.950 -1.162 0.000 2.619 237 F HA 0.469 4.996 4.527 0.000 0.000 0.308 237 F C -0.847 173.960 175.800 -1.655 0.000 1.097 237 F CA -1.530 55.785 58.000 -1.141 0.000 0.953 237 F CB 1.313 39.999 39.000 -0.522 0.000 1.287 237 F HN 0.373 nan 8.300 nan 0.000 0.446 238 E N 3.290 122.828 120.200 -1.104 0.000 2.283 238 E HA 0.394 4.744 4.350 0.000 0.000 0.278 238 E C -0.944 175.479 176.600 -0.296 0.000 1.027 238 E CA -0.723 55.267 56.400 -0.683 0.000 0.843 238 E CB 1.162 30.677 29.700 -0.309 0.000 1.062 238 E HN 0.769 nan 8.360 nan 0.000 0.401 239 M N 2.824 122.243 119.600 -0.300 0.000 2.250 239 M HA 0.183 4.663 4.480 0.000 0.000 0.344 239 M C 0.916 177.176 176.300 -0.065 0.000 1.150 239 M CA -0.096 55.150 55.300 -0.089 0.000 1.147 239 M CB 1.497 34.100 32.600 0.005 0.000 1.498 239 M HN 0.754 nan 8.290 nan 0.000 0.461 240 A N 0.988 123.799 122.820 -0.014 0.000 1.929 240 A HA -0.068 4.252 4.320 0.000 0.000 0.216 240 A C 0.832 178.436 177.584 0.034 0.000 1.176 240 A CA 1.107 53.144 52.037 0.001 0.000 0.628 240 A CB -0.166 18.836 19.000 0.002 0.000 0.816 240 A HN 0.792 nan 8.150 nan 0.000 0.444 241 D N -0.294 120.139 120.400 0.055 0.000 2.393 241 D HA 0.299 4.939 4.640 0.000 0.000 0.232 241 D C 0.657 177.036 176.300 0.133 0.000 1.192 241 D CA -0.008 54.040 54.000 0.080 0.000 0.882 241 D CB 0.965 41.810 40.800 0.075 0.000 1.038 241 D HN 0.072 nan 8.370 nan 0.000 0.499 242 K N 1.639 122.121 120.400 0.136 0.000 2.211 242 K HA -0.066 4.254 4.320 0.000 0.000 0.203 242 K C 1.243 177.961 176.600 0.197 0.000 1.050 242 K CA 0.890 57.303 56.287 0.210 0.000 0.945 242 K CB 0.332 32.937 32.500 0.174 0.000 0.732 242 K HN 0.382 nan 8.250 nan 0.000 0.451 243 D N 0.428 120.897 120.400 0.116 0.000 2.123 243 D HA -0.128 4.512 4.640 0.000 0.000 0.200 243 D C 1.907 178.244 176.300 0.062 0.000 0.976 243 D CA 0.736 54.776 54.000 0.067 0.000 0.831 243 D CB -0.136 40.688 40.800 0.040 0.000 0.974 243 D HN 0.097 nan 8.370 nan 0.000 0.469 244 L N 0.321 121.597 121.223 0.087 0.000 1.989 244 L HA -0.193 4.147 4.340 0.000 0.000 0.211 244 L C 2.459 179.396 176.870 0.113 0.000 1.071 244 L CA 1.134 56.019 54.840 0.074 0.000 0.749 244 L CB -0.334 41.774 42.059 0.082 0.000 0.890 244 L HN -0.027 nan 8.230 nan 0.000 0.431 245 F N 0.192 120.169 119.950 0.044 0.000 2.063 245 F HA -0.424 4.103 4.527 0.000 0.000 0.298 245 F C 2.392 178.210 175.800 0.029 0.000 1.105 245 F CA 1.811 59.870 58.000 0.099 0.000 1.215 245 F CB -0.220 38.857 39.000 0.129 0.000 0.972 245 F HN 0.166 nan 8.300 nan 0.000 0.483 246 A N 0.243 122.955 122.820 -0.179 0.000 1.908 246 A HA -0.140 4.180 4.320 0.000 0.000 0.218 246 A C 2.282 179.711 177.584 -0.259 0.000 1.181 246 A CA 1.783 53.631 52.037 -0.315 0.000 0.627 246 A CB -1.528 17.379 19.000 -0.155 0.000 0.818 246 A HN 0.579 nan 8.150 nan 0.000 0.445 247 A N -0.342 122.380 122.820 -0.163 0.000 2.015 247 A HA 0.230 4.550 4.320 0.000 0.000 0.219 247 A C 2.384 179.838 177.584 -0.217 0.000 1.163 247 A CA 1.712 53.660 52.037 -0.148 0.000 0.646 247 A CB -0.801 18.148 19.000 -0.084 0.000 0.806 247 A HN 1.054 nan 8.150 nan 0.000 0.448 248 A N -1.177 121.452 122.820 -0.317 0.000 2.019 248 A HA 0.054 4.374 4.320 0.000 0.000 0.219 248 A C 1.320 178.559 177.584 -0.576 0.000 1.164 248 A CA 1.292 53.006 52.037 -0.537 0.000 0.644 248 A CB -0.252 18.185 19.000 -0.937 0.000 0.805 248 A HN 0.474 nan 8.150 nan 0.000 0.449 249 R N -2.601 117.627 120.500 -0.452 0.000 3.336 249 R HA -0.152 4.188 4.340 0.000 0.000 0.260 249 R C -0.979 175.171 176.300 -0.250 0.000 1.032 249 R CA 0.507 56.423 56.100 -0.307 0.000 0.693 249 R CB -2.969 27.210 30.300 -0.200 0.000 1.134 249 R HN 0.503 nan 8.270 nan 0.000 0.433 250 F N 1.881 121.746 119.950 -0.141 0.000 2.578 250 F HA 0.130 4.657 4.527 0.000 0.000 0.381 250 F C -0.759 175.012 175.800 -0.049 0.000 1.069 250 F CA -1.347 56.623 58.000 -0.050 0.000 1.231 250 F CB 0.343 39.352 39.000 0.015 0.000 1.086 250 F HN 0.013 nan 8.300 nan 0.000 0.564 251 P HA -0.002 nan 4.420 nan 0.000 0.272 251 P C -0.749 176.632 177.300 0.134 0.000 1.223 251 P CA -0.420 62.745 63.100 0.108 0.000 0.784 251 P CB 0.724 32.481 31.700 0.095 0.000 0.923 252 E N 1.027 121.292 120.200 0.108 0.000 2.360 252 E HA 0.115 4.465 4.350 0.000 0.000 0.269 252 E C -0.507 176.172 176.600 0.131 0.000 1.022 252 E CA -0.557 55.938 56.400 0.159 0.000 0.887 252 E CB 0.247 30.043 29.700 0.160 0.000 0.990 252 E HN 0.394 nan 8.360 nan 0.000 0.426 253 c N 6.266 124.949 118.600 0.139 0.000 2.642 253 c HA 0.131 4.701 4.570 0.000 0.000 0.420 253 c C -1.789 172.343 174.090 0.069 0.000 1.349 253 c CA -1.158 55.220 56.329 0.082 0.000 1.821 253 c CB -0.863 41.682 42.510 0.059 0.000 2.637 253 c HN 0.739 nan 8.230 nan 0.000 0.605 254 P HA 0.009 nan 4.420 nan 0.000 0.269 254 P C -0.047 177.268 177.300 0.026 0.000 1.205 254 P CA 0.247 63.367 63.100 0.034 0.000 0.780 254 P CB 0.404 32.118 31.700 0.022 0.000 0.858 255 E N 0.758 120.972 120.200 0.023 0.000 2.437 255 E HA 0.196 4.546 4.350 0.000 0.000 0.263 255 E C 0.985 177.585 176.600 -0.001 0.000 1.030 255 E CA 0.835 57.243 56.400 0.013 0.000 0.934 255 E CB -0.334 29.374 29.700 0.012 0.000 0.943 255 E HN 0.698 nan 8.360 nan 0.000 0.444 256 G N 2.952 111.745 108.800 -0.012 0.000 2.379 256 G HA2 -0.316 3.644 3.960 0.000 0.000 0.297 256 G HA3 -0.316 3.644 3.960 0.000 0.000 0.297 256 G C 0.049 174.934 174.900 -0.026 0.000 1.004 256 G CA 0.658 45.745 45.100 -0.023 0.000 0.921 256 G HN 0.414 nan 8.290 nan 0.000 0.511 257 S N -0.619 115.065 115.700 -0.026 0.000 2.549 257 S HA 0.488 4.958 4.470 0.000 0.000 0.283 257 S C 0.749 175.314 174.600 -0.058 0.000 1.320 257 S CA 0.433 58.613 58.200 -0.033 0.000 1.058 257 S CB 1.410 64.595 63.200 -0.025 0.000 0.882 257 S HN 0.748 nan 8.310 nan 0.000 0.498 258 S N 2.469 118.133 115.700 -0.061 0.000 2.585 258 S HA 0.625 5.095 4.470 0.000 0.000 0.277 258 S C -0.434 174.089 174.600 -0.128 0.000 1.241 258 S CA -0.778 57.374 58.200 -0.079 0.000 1.041 258 S CB 0.164 63.333 63.200 -0.052 0.000 0.987 258 S HN 0.549 nan 8.310 nan 0.000 0.512 259 I N 2.765 123.231 120.570 -0.173 0.000 2.530 259 I HA 0.485 4.655 4.170 0.000 0.000 0.297 259 I C -0.318 175.661 176.117 -0.230 0.000 1.011 259 I CA -0.457 60.658 61.300 -0.308 0.000 1.107 259 I CB 2.228 39.932 38.000 -0.494 0.000 1.285 259 I HN 0.515 nan 8.210 nan 0.000 0.436 260 S N 2.802 118.357 115.700 -0.242 0.000 2.541 260 S HA 0.615 5.085 4.470 0.000 0.000 0.271 260 S C -0.546 174.110 174.600 0.095 0.000 1.133 260 S CA -0.686 57.495 58.200 -0.031 0.000 0.876 260 S CB 1.987 65.185 63.200 -0.004 0.000 1.105 260 S HN 0.730 nan 8.310 nan 0.000 0.470 261 A N 3.655 126.606 122.820 0.219 0.000 2.488 261 A HA 0.511 4.831 4.320 0.000 0.000 0.249 261 A C -2.300 175.393 177.584 0.181 0.000 1.083 261 A CA -0.939 51.244 52.037 0.243 0.000 0.768 261 A CB -0.632 18.470 19.000 0.170 0.000 1.017 261 A HN 0.479 nan 8.150 nan 0.000 0.496 262 P HA 0.149 nan 4.420 nan 0.000 0.267 262 P C -0.125 177.297 177.300 0.203 0.000 1.205 262 P CA 0.264 63.486 63.100 0.202 0.000 0.765 262 P CB 1.048 32.919 31.700 0.285 0.000 0.828 263 S N 2.263 118.077 115.700 0.191 0.000 2.740 263 S HA 0.252 4.722 4.470 0.000 0.000 0.300 263 S C 1.077 175.798 174.600 0.201 0.000 1.147 263 S CA -0.611 57.706 58.200 0.194 0.000 0.871 263 S CB 1.292 64.605 63.200 0.187 0.000 1.173 263 S HN 0.220 nan 8.310 nan 0.000 0.510 264 Q N 0.708 120.639 119.800 0.218 0.000 2.291 264 Q HA 0.003 4.343 4.340 0.000 0.000 0.206 264 Q C 1.688 177.791 176.000 0.172 0.000 0.976 264 Q CA 1.956 57.878 55.803 0.198 0.000 0.875 264 Q CB -1.070 27.820 28.738 0.252 0.000 0.927 264 Q HN 0.884 nan 8.270 nan 0.000 0.450 265 T N -0.543 114.118 114.554 0.179 0.000 3.044 265 T HA -0.012 4.338 4.350 0.000 0.000 0.255 265 T C 1.764 176.537 174.700 0.121 0.000 1.073 265 T CA 0.802 62.978 62.100 0.127 0.000 1.125 265 T CB 0.011 68.960 68.868 0.135 0.000 0.908 265 T HN 0.375 nan 8.240 nan 0.000 0.480 266 S N 0.933 116.718 115.700 0.142 0.000 2.607 266 S HA 0.172 4.642 4.470 0.000 0.000 0.224 266 S C 0.774 175.463 174.600 0.149 0.000 0.969 266 S CA -0.425 57.850 58.200 0.125 0.000 0.927 266 S CB -0.649 62.625 63.200 0.122 0.000 0.772 266 S HN 0.214 nan 8.310 nan 0.000 0.533 267 V N 2.875 122.904 119.914 0.191 0.000 2.924 267 V HA 0.123 4.244 4.120 0.000 0.000 0.305 267 V C 0.406 176.597 176.094 0.161 0.000 1.073 267 V CA -0.207 62.252 62.300 0.266 0.000 1.098 267 V CB 0.997 33.045 31.823 0.375 0.000 1.000 267 V HN 0.417 nan 8.190 nan 0.000 0.484 268 D N 3.445 123.927 120.400 0.137 0.000 2.402 268 D HA 0.107 4.748 4.640 0.000 0.000 0.235 268 D C 0.984 177.177 176.300 -0.177 0.000 1.226 268 D CA -0.097 53.896 54.000 -0.012 0.000 0.918 268 D CB 1.034 41.840 40.800 0.010 0.000 1.043 268 D HN 0.230 nan 8.370 nan 0.000 0.506 269 V N 3.239 123.087 119.914 -0.111 0.000 2.453 269 V HA -0.299 3.821 4.120 0.000 0.000 0.252 269 V C 2.548 178.514 176.094 -0.214 0.000 1.068 269 V CA 2.021 64.233 62.300 -0.146 0.000 1.070 269 V CB -1.136 30.641 31.823 -0.077 0.000 0.664 269 V HN 0.678 nan 8.190 nan 0.000 0.461 270 S N 0.416 116.009 115.700 -0.178 0.000 2.419 270 S HA -0.131 4.339 4.470 0.000 0.000 0.235 270 S C 1.766 176.223 174.600 -0.238 0.000 1.019 270 S CA 1.575 59.679 58.200 -0.160 0.000 0.982 270 S CB -0.633 62.508 63.200 -0.099 0.000 0.789 270 S HN 0.590 nan 8.310 nan 0.000 0.490 271 L N 0.318 121.293 121.223 -0.414 0.000 2.509 271 L HA 0.387 4.727 4.340 0.000 0.000 0.222 271 L C 0.375 176.802 176.870 -0.738 0.000 1.123 271 L CA 0.065 54.550 54.840 -0.591 0.000 0.856 271 L CB -0.236 41.335 42.059 -0.814 0.000 0.985 271 L HN 0.267 nan 8.230 nan 0.000 0.456 272 I N 0.505 120.723 120.570 -0.586 0.000 2.416 272 I HA 0.044 4.214 4.170 0.000 0.000 0.288 272 I C 0.341 176.375 176.117 -0.139 0.000 1.051 272 I CA -0.449 60.673 61.300 -0.297 0.000 1.375 272 I CB 0.643 38.558 38.000 -0.142 0.000 1.407 272 I HN 0.068 nan 8.210 nan 0.000 0.516 273 Q N 4.989 124.756 119.800 -0.054 0.000 2.361 273 Q HA -0.004 4.336 4.340 0.000 0.000 0.276 273 Q C 0.591 176.579 176.000 -0.019 0.000 1.022 273 Q CA 0.132 55.916 55.803 -0.031 0.000 0.898 273 Q CB 0.753 29.491 28.738 0.001 0.000 1.246 273 Q HN 0.533 nan 8.270 nan 0.000 0.410 274 D N 1.620 122.004 120.400 -0.027 0.000 2.104 274 D HA -0.165 4.475 4.640 0.000 0.000 0.194 274 D C 1.663 177.960 176.300 -0.006 0.000 0.994 274 D CA 1.123 55.110 54.000 -0.022 0.000 0.830 274 D CB 0.078 40.862 40.800 -0.027 0.000 0.959 274 D HN 0.385 nan 8.370 nan 0.000 0.452 275 V N 1.300 121.212 119.914 -0.004 0.000 2.282 275 V HA -0.291 3.829 4.120 0.000 0.000 0.249 275 V C 2.048 178.150 176.094 0.012 0.000 1.057 275 V CA 2.135 64.436 62.300 0.002 0.000 1.032 275 V CB -0.255 31.566 31.823 -0.003 0.000 0.645 275 V HN 0.150 nan 8.190 nan 0.000 0.447 276 E N -0.476 119.737 120.200 0.023 0.000 2.051 276 E HA -0.261 4.089 4.350 0.000 0.000 0.192 276 E C 2.451 179.083 176.600 0.054 0.000 0.991 276 E CA 1.567 57.993 56.400 0.043 0.000 0.799 276 E CB -0.289 29.456 29.700 0.075 0.000 0.748 276 E HN 0.560 nan 8.360 nan 0.000 0.449 277 R N 0.804 121.333 120.500 0.049 0.000 2.080 277 R HA -0.171 4.169 4.340 0.000 0.000 0.236 277 R C 2.318 178.662 176.300 0.073 0.000 1.137 277 R CA 1.488 57.621 56.100 0.055 0.000 0.943 277 R CB -0.259 30.051 30.300 0.016 0.000 0.846 277 R HN 0.152 nan 8.270 nan 0.000 0.431 278 I N 0.672 121.273 120.570 0.052 0.000 2.252 278 I HA -0.272 3.898 4.170 0.000 0.000 0.245 278 I C 2.356 178.530 176.117 0.095 0.000 1.102 278 I CA 0.650 61.999 61.300 0.082 0.000 1.385 278 I CB -0.250 37.773 38.000 0.039 0.000 1.064 278 I HN 0.263 nan 8.210 nan 0.000 0.414 279 L N 0.802 122.046 121.223 0.035 0.000 2.046 279 L HA -0.220 4.120 4.340 0.000 0.000 0.208 279 L C 1.935 178.780 176.870 -0.043 0.000 1.077 279 L CA 2.017 56.848 54.840 -0.015 0.000 0.747 279 L CB -0.809 41.231 42.059 -0.032 0.000 0.896 279 L HN 0.155 nan 8.230 nan 0.000 0.432 280 D N -1.471 118.932 120.400 0.004 0.000 2.144 280 D HA -0.255 4.385 4.640 0.000 0.000 0.199 280 D C 1.986 178.298 176.300 0.020 0.000 0.984 280 D CA 1.742 55.744 54.000 0.002 0.000 0.834 280 D CB -0.246 40.587 40.800 0.056 0.000 0.955 280 D HN 0.550 nan 8.370 nan 0.000 0.465 281 Y N 1.141 121.428 120.300 -0.022 0.000 2.184 281 Y HA -0.155 4.395 4.550 0.000 0.000 0.290 281 Y C 2.513 178.411 175.900 -0.004 0.000 1.129 281 Y CA 1.759 59.863 58.100 0.006 0.000 1.144 281 Y CB -0.531 37.936 38.460 0.013 0.000 0.995 281 Y HN -0.126 nan 8.280 nan 0.000 0.513 282 S N 0.224 115.880 115.700 -0.074 0.000 2.372 282 S HA -0.241 4.229 4.470 0.000 0.000 0.227 282 S C 1.967 176.393 174.600 -0.290 0.000 1.044 282 S CA 2.108 60.206 58.200 -0.170 0.000 1.050 282 S CB -0.681 62.492 63.200 -0.045 0.000 0.901 282 S HN 0.544 nan 8.310 nan 0.000 0.447 283 L N 0.460 121.482 121.223 -0.336 0.000 2.072 283 L HA -0.029 4.311 4.340 0.000 0.000 0.205 283 L C 2.935 179.609 176.870 -0.326 0.000 1.079 283 L CA 1.160 55.697 54.840 -0.505 0.000 0.752 283 L CB -0.782 40.659 42.059 -1.030 0.000 0.906 283 L HN 0.548 nan 8.230 nan 0.000 0.436 284 c N 0.790 119.237 118.600 -0.255 0.000 2.425 284 c HA -0.168 4.402 4.570 0.000 0.000 0.277 284 c C 2.955 176.925 174.090 -0.200 0.000 1.280 284 c CA 1.386 57.610 56.329 -0.176 0.000 1.744 284 c CB -0.642 41.822 42.510 -0.077 0.000 1.989 284 c HN 0.714 nan 8.230 nan 0.000 0.491 285 Q N 0.559 120.162 119.800 -0.327 0.000 2.331 285 Q HA 0.042 4.383 4.340 0.000 0.000 0.203 285 Q C 1.617 177.578 176.000 -0.065 0.000 0.944 285 Q CA 1.705 57.410 55.803 -0.162 0.000 0.892 285 Q CB -0.811 27.700 28.738 -0.379 0.000 0.983 285 Q HN 0.695 nan 8.270 nan 0.000 0.482 286 E N 0.357 120.475 120.200 -0.138 0.000 2.150 286 E HA -0.137 4.213 4.350 0.000 0.000 0.193 286 E C 1.728 178.301 176.600 -0.045 0.000 0.985 286 E CA 1.628 57.985 56.400 -0.072 0.000 0.814 286 E CB 0.068 29.712 29.700 -0.093 0.000 0.752 286 E HN 0.697 nan 8.360 nan 0.000 0.466 287 T N -2.384 112.114 114.554 -0.094 0.000 2.978 287 T HA -0.110 4.240 4.350 0.000 0.000 0.262 287 T C 1.542 176.137 174.700 -0.174 0.000 1.063 287 T CA 0.216 62.229 62.100 -0.146 0.000 1.140 287 T CB -0.424 68.327 68.868 -0.196 0.000 0.886 287 T HN 0.295 nan 8.240 nan 0.000 0.470 288 W N 1.396 122.590 121.300 -0.176 0.000 2.363 288 W HA -0.009 4.651 4.660 -0.000 0.000 0.296 288 W C 3.230 179.710 176.519 -0.066 0.000 1.212 288 W CA 0.718 57.948 57.345 -0.191 0.000 1.260 288 W CB -0.242 28.956 29.460 -0.436 0.000 1.131 288 W HN 0.271 nan 8.180 nan 0.000 0.530 289 S N 0.320 116.135 115.700 0.192 0.000 2.368 289 S HA -0.176 4.294 4.470 0.000 0.000 0.224 289 S C 1.779 176.427 174.600 0.079 0.000 1.029 289 S CA 1.442 59.724 58.200 0.135 0.000 0.988 289 S CB -0.179 63.075 63.200 0.090 0.000 0.838 289 S HN 0.188 nan 8.310 nan 0.000 0.462 290 K N 0.418 120.841 120.400 0.038 0.000 2.026 290 K HA -0.018 4.302 4.320 0.000 0.000 0.208 290 K C 2.004 178.613 176.600 0.015 0.000 1.048 290 K CA 1.616 57.910 56.287 0.011 0.000 0.929 290 K CB -0.365 32.123 32.500 -0.019 0.000 0.713 290 K HN 0.388 nan 8.250 nan 0.000 0.439 291 I N 0.989 121.571 120.570 0.020 0.000 2.264 291 I HA -0.302 3.868 4.170 0.000 0.000 0.248 291 I C 2.437 178.591 176.117 0.062 0.000 1.111 291 I CA 1.154 62.474 61.300 0.033 0.000 1.382 291 I CB -0.078 37.965 38.000 0.071 0.000 1.060 291 I HN 0.124 nan 8.210 nan 0.000 0.418 292 R N 0.851 121.412 120.500 0.102 0.000 2.073 292 R HA 0.143 4.483 4.340 0.000 0.000 0.229 292 R C 1.097 177.420 176.300 0.039 0.000 1.120 292 R CA 0.821 56.969 56.100 0.080 0.000 0.967 292 R CB -0.720 29.644 30.300 0.107 0.000 0.862 292 R HN 0.294 nan 8.270 nan 0.000 0.436 293 A N -0.233 122.609 122.820 0.036 0.000 2.310 293 A HA 0.389 4.709 4.320 0.000 0.000 0.260 293 A C 1.415 179.000 177.584 0.003 0.000 1.112 293 A CA 0.329 52.377 52.037 0.019 0.000 0.804 293 A CB -0.066 18.946 19.000 0.020 0.000 1.081 293 A HN 0.332 nan 8.150 nan 0.000 0.499 294 G N -0.658 108.140 108.800 -0.003 0.000 2.776 294 G HA2 0.222 4.182 3.960 0.000 0.000 0.209 294 G HA3 0.222 4.182 3.960 0.000 0.000 0.209 294 G C 0.504 175.395 174.900 -0.017 0.000 1.145 294 G CA -0.044 45.046 45.100 -0.016 0.000 0.791 294 G HN 0.520 nan 8.290 nan 0.000 0.530 295 L N 0.959 122.176 121.223 -0.010 0.000 2.467 295 L HA 0.242 4.582 4.340 0.000 0.000 0.270 295 L C -1.908 174.953 176.870 -0.015 0.000 1.205 295 L CA -1.679 53.155 54.840 -0.009 0.000 0.828 295 L CB 0.534 42.590 42.059 -0.004 0.000 1.101 295 L HN -0.044 nan 8.230 nan 0.000 0.479 296 P HA 0.294 nan 4.420 nan 0.000 0.281 296 P C -1.096 176.199 177.300 -0.009 0.000 1.249 296 P CA -0.405 62.688 63.100 -0.012 0.000 0.810 296 P CB 0.937 32.630 31.700 -0.012 0.000 1.008 297 I N -1.341 119.227 120.570 -0.003 0.000 2.569 297 I HA 0.570 4.740 4.170 0.000 0.000 0.296 297 I C -0.260 175.874 176.117 0.029 0.000 1.028 297 I CA -0.910 60.380 61.300 -0.018 0.000 1.082 297 I CB 1.902 39.853 38.000 -0.081 0.000 1.264 297 I HN 0.352 nan 8.210 nan 0.000 0.429 298 S N 4.645 120.345 115.700 -0.000 0.000 2.652 298 S HA 0.539 5.009 4.470 0.000 0.000 0.270 298 S C -1.965 172.593 174.600 -0.071 0.000 1.243 298 S CA -1.043 57.173 58.200 0.026 0.000 0.999 298 S CB 1.315 64.509 63.200 -0.010 0.000 0.973 298 S HN 0.603 nan 8.310 nan 0.000 0.544 299 P HA -0.082 nan 4.420 nan 0.000 0.218 299 P C 1.495 178.650 177.300 -0.241 0.000 1.148 299 P CA 0.676 63.652 63.100 -0.207 0.000 0.822 299 P CB -0.176 31.417 31.700 -0.178 0.000 0.784 300 V N 0.488 120.255 119.914 -0.245 0.000 2.332 300 V HA -0.252 3.868 4.120 0.000 0.000 0.248 300 V C 1.997 177.690 176.094 -0.668 0.000 1.055 300 V CA 2.105 64.162 62.300 -0.406 0.000 1.038 300 V CB -1.246 30.392 31.823 -0.308 0.000 0.651 300 V HN 0.138 nan 8.190 nan 0.000 0.450 301 D N -0.042 120.114 120.400 -0.408 0.000 2.182 301 D HA -0.139 4.501 4.640 0.000 0.000 0.201 301 D C 2.106 178.180 176.300 -0.378 0.000 0.986 301 D CA 1.242 55.045 54.000 -0.328 0.000 0.847 301 D CB -0.056 40.647 40.800 -0.163 0.000 0.942 301 D HN 0.365 nan 8.370 nan 0.000 0.467 302 L N 0.731 121.741 121.223 -0.355 0.000 2.131 302 L HA -0.103 4.237 4.340 0.000 0.000 0.206 302 L C 2.472 179.183 176.870 -0.266 0.000 1.087 302 L CA 0.496 55.148 54.840 -0.314 0.000 0.767 302 L CB -0.142 41.769 42.059 -0.247 0.000 0.917 302 L HN -0.056 nan 8.230 nan 0.000 0.441 303 S N -0.551 114.962 115.700 -0.312 0.000 2.374 303 S HA -0.263 4.207 4.470 0.000 0.000 0.227 303 S C 1.796 176.312 174.600 -0.139 0.000 1.037 303 S CA 1.542 59.607 58.200 -0.225 0.000 1.024 303 S CB -0.712 62.295 63.200 -0.321 0.000 0.861 303 S HN 0.439 nan 8.310 nan 0.000 0.456 304 Y N 1.400 121.616 120.300 -0.139 0.000 2.403 304 Y HA 0.009 4.559 4.550 0.000 0.000 0.291 304 Y C 2.051 177.859 175.900 -0.155 0.000 1.143 304 Y CA 0.230 58.242 58.100 -0.146 0.000 1.257 304 Y CB -0.464 37.891 38.460 -0.175 0.000 0.984 304 Y HN 0.199 nan 8.280 nan 0.000 0.550 305 L N -0.517 120.652 121.223 -0.090 0.000 2.341 305 L HA 0.099 4.439 4.340 0.000 0.000 0.214 305 L C 1.373 178.309 176.870 0.110 0.000 1.115 305 L CA -0.313 54.433 54.840 -0.156 0.000 0.820 305 L CB -0.430 41.267 42.059 -0.604 0.000 0.944 305 L HN 0.044 nan 8.230 nan 0.000 0.452 306 A N 1.109 123.997 122.820 0.113 0.000 2.492 306 A HA 0.315 4.635 4.320 0.000 0.000 0.254 306 A C -2.140 175.477 177.584 0.055 0.000 1.091 306 A CA -1.093 51.039 52.037 0.158 0.000 0.768 306 A CB -0.510 18.563 19.000 0.122 0.000 1.028 306 A HN -0.040 nan 8.150 nan 0.000 0.498 307 P HA 0.013 nan 4.420 nan 0.000 0.266 307 P C 0.088 177.238 177.300 -0.249 0.000 1.186 307 P CA 0.495 63.435 63.100 -0.268 0.000 0.767 307 P CB 0.367 31.581 31.700 -0.811 0.000 0.820 308 K N 0.577 120.905 120.400 -0.120 0.000 2.402 308 K HA 0.226 4.546 4.320 0.000 0.000 0.204 308 K C -0.035 176.538 176.600 -0.044 0.000 1.056 308 K CA 0.032 56.300 56.287 -0.032 0.000 1.069 308 K CB 0.364 32.875 32.500 0.019 0.000 0.888 308 K HN 0.381 nan 8.250 nan 0.000 0.546 309 N N 0.850 119.507 118.700 -0.072 0.000 2.262 309 N HA 0.354 5.094 4.740 0.000 0.000 0.295 309 N C -2.972 172.560 175.510 0.037 0.000 1.161 309 N CA -2.015 51.020 53.050 -0.024 0.000 0.767 309 N CB 1.805 40.296 38.487 0.006 0.000 1.499 309 N HN -0.261 nan 8.380 nan 0.000 0.476 310 P HA 0.312 nan 4.420 nan 0.000 0.269 310 P C 0.270 177.691 177.300 0.201 0.000 1.215 310 P CA 0.511 63.690 63.100 0.132 0.000 0.780 310 P CB 0.406 32.146 31.700 0.067 0.000 0.898 311 G N 0.224 109.171 108.800 0.245 0.000 2.462 311 G HA2 0.068 4.028 3.960 0.000 0.000 0.685 311 G HA3 0.068 4.028 3.960 0.000 0.000 0.685 311 G C -0.573 174.477 174.900 0.250 0.000 1.295 311 G CA -0.381 44.865 45.100 0.243 0.000 0.941 311 G HN 0.716 nan 8.290 nan 0.000 0.554 312 T N -1.315 113.357 114.554 0.198 0.000 2.926 312 T HA 0.682 5.032 4.350 0.000 0.000 0.307 312 T C 0.793 175.611 174.700 0.197 0.000 1.059 312 T CA 0.954 63.154 62.100 0.166 0.000 1.122 312 T CB 1.577 70.512 68.868 0.111 0.000 0.972 312 T HN 2.464 nan 8.240 nan 0.000 0.545 313 G N 2.202 111.113 108.800 0.186 0.000 2.519 313 G HA2 0.542 4.502 3.960 0.000 0.000 0.292 313 G HA3 0.542 4.502 3.960 0.000 0.000 0.292 313 G C -3.458 171.502 174.900 0.101 0.000 1.507 313 G CA -1.228 43.977 45.100 0.175 0.000 0.806 313 G HN 0.642 nan 8.290 nan 0.000 0.523 314 P HA 0.460 nan 4.420 nan 0.000 0.272 314 P C -0.301 176.857 177.300 -0.237 0.000 1.223 314 P CA 0.052 63.029 63.100 -0.204 0.000 0.784 314 P CB 1.635 33.190 31.700 -0.242 0.000 0.923 315 A N 2.316 124.855 122.820 -0.468 0.000 2.350 315 A HA 0.760 5.081 4.320 0.000 0.000 0.324 315 A C -1.067 176.409 177.584 -0.181 0.000 1.118 315 A CA -0.564 51.341 52.037 -0.219 0.000 0.783 315 A CB 0.634 19.517 19.000 -0.196 0.000 1.236 315 A HN 0.390 nan 8.150 nan 0.000 0.457 316 F N 0.162 120.295 119.950 0.305 0.000 2.538 316 F HA 0.843 5.370 4.527 0.000 0.000 0.325 316 F C 0.716 176.476 175.800 -0.068 0.000 1.066 316 F CA -0.220 57.894 58.000 0.189 0.000 0.946 316 F CB 2.823 41.852 39.000 0.048 0.000 1.199 316 F HN 0.634 nan 8.300 nan 0.000 0.473 317 T N 1.629 116.125 114.554 -0.095 0.000 2.749 317 T HA 0.599 4.949 4.350 0.000 0.000 0.310 317 T C -1.879 172.639 174.700 -0.303 0.000 1.496 317 T CA -0.597 61.258 62.100 -0.407 0.000 1.006 317 T CB 1.031 69.283 68.868 -1.026 0.000 1.457 317 T HN 0.439 nan 8.240 nan 0.000 0.497 318 I N 3.237 123.644 120.570 -0.271 0.000 2.382 318 I HA 0.507 4.677 4.170 0.000 0.000 0.285 318 I C -0.513 175.539 176.117 -0.108 0.000 1.007 318 I CA -0.740 60.487 61.300 -0.123 0.000 1.142 318 I CB 1.364 39.371 38.000 0.011 0.000 1.289 318 I HN 0.438 nan 8.210 nan 0.000 0.453 319 I N 5.998 126.502 120.570 -0.110 0.000 2.404 319 I HA 0.323 4.493 4.170 0.000 0.000 0.293 319 I C 0.849 176.971 176.117 0.008 0.000 0.992 319 I CA -0.315 60.944 61.300 -0.069 0.000 1.149 319 I CB 1.540 39.462 38.000 -0.130 0.000 1.315 319 I HN 0.740 nan 8.210 nan 0.000 0.446 320 N N 4.298 123.016 118.700 0.030 0.000 1.276 320 N HA -0.250 4.490 4.740 0.000 0.000 0.137 320 N C 1.140 176.677 175.510 0.045 0.000 0.642 320 N CA 2.414 55.489 53.050 0.042 0.000 0.986 320 N CB -0.911 37.607 38.487 0.052 0.000 1.277 320 N HN 0.924 nan 8.380 nan 0.000 0.495 321 G N -1.160 107.674 108.800 0.058 0.000 3.088 321 G HA2 0.265 4.225 3.960 0.000 0.000 0.217 321 G HA3 0.265 4.225 3.960 0.000 0.000 0.217 321 G C -0.004 174.917 174.900 0.034 0.000 1.159 321 G CA 0.881 46.008 45.100 0.045 0.000 0.760 321 G HN 0.531 nan 8.290 nan 0.000 0.550 322 T N 0.941 115.527 114.554 0.053 0.000 2.855 322 T HA 0.427 4.777 4.350 0.000 0.000 0.281 322 T C -0.422 174.299 174.700 0.034 0.000 1.007 322 T CA -0.492 61.643 62.100 0.058 0.000 1.009 322 T CB 2.290 71.257 68.868 0.164 0.000 0.983 322 T HN -0.079 nan 8.240 nan 0.000 0.455 323 L N 3.720 124.962 121.223 0.033 0.000 2.360 323 L HA 0.357 4.697 4.340 0.000 0.000 0.276 323 L C -0.157 176.798 176.870 0.142 0.000 1.121 323 L CA 0.018 54.895 54.840 0.060 0.000 0.845 323 L CB 0.254 42.355 42.059 0.069 0.000 1.143 323 L HN 0.433 nan 8.230 nan 0.000 0.452 324 K N 4.992 125.478 120.400 0.143 0.000 2.340 324 K HA 0.486 4.806 4.320 0.000 0.000 0.244 324 K C -1.159 175.710 176.600 0.447 0.000 0.973 324 K CA -0.536 55.896 56.287 0.242 0.000 0.828 324 K CB 2.660 35.215 32.500 0.091 0.000 1.226 324 K HN 0.512 nan 8.250 nan 0.000 0.437 325 Y N -0.239 120.251 120.300 0.318 0.000 2.625 325 Y HA 0.767 5.318 4.550 0.000 0.000 0.338 325 Y C -1.498 174.577 175.900 0.291 0.000 1.123 325 Y CA -1.703 56.517 58.100 0.200 0.000 1.046 325 Y CB 1.339 39.697 38.460 -0.170 0.000 1.299 325 Y HN 0.541 nan 8.280 nan 0.000 0.464 326 F N -0.328 119.251 119.950 -0.618 0.000 2.693 326 F HA 0.667 5.195 4.527 0.000 0.000 0.309 326 F C -1.570 173.925 175.800 -0.509 0.000 1.129 326 F CA -1.512 55.935 58.000 -0.921 0.000 0.948 326 F CB 1.552 40.087 39.000 -0.774 0.000 1.315 326 F HN 0.545 nan 8.300 nan 0.000 0.447 327 E N 1.681 121.510 120.200 -0.618 0.000 2.223 327 E HA 0.504 4.854 4.350 0.000 0.000 0.282 327 E C -0.552 175.655 176.600 -0.656 0.000 1.046 327 E CA 0.264 56.370 56.400 -0.490 0.000 0.857 327 E CB 1.073 30.630 29.700 -0.238 0.000 1.055 327 E HN 0.882 nan 8.360 nan 0.000 0.409 328 T N 3.023 117.192 114.554 -0.641 0.000 2.742 328 T HA 0.601 4.951 4.350 0.000 0.000 0.282 328 T C -1.027 173.567 174.700 -0.177 0.000 1.025 328 T CA -0.770 61.024 62.100 -0.510 0.000 1.020 328 T CB 0.728 69.063 68.868 -0.889 0.000 1.317 328 T HN 0.415 nan 8.240 nan 0.000 0.538 329 R N 0.879 121.348 120.500 -0.050 0.000 2.437 329 R HA 0.464 4.804 4.340 0.000 0.000 0.310 329 R C -1.408 174.894 176.300 0.004 0.000 0.955 329 R CA -0.584 55.541 56.100 0.043 0.000 0.851 329 R CB 1.260 31.533 30.300 -0.046 0.000 1.161 329 R HN 0.514 nan 8.270 nan 0.000 0.446 330 Y N 3.421 123.757 120.300 0.060 0.000 2.308 330 Y HA 0.359 4.909 4.550 0.000 0.000 0.329 330 Y C 0.723 176.651 175.900 0.046 0.000 1.111 330 Y CA -0.703 57.433 58.100 0.061 0.000 1.179 330 Y CB 0.913 39.396 38.460 0.039 0.000 1.201 330 Y HN 0.448 nan 8.280 nan 0.000 0.483 331 I N 0.143 120.798 120.570 0.141 0.000 2.603 331 I HA 0.636 4.807 4.170 0.000 0.000 0.300 331 I C -0.413 175.688 176.117 -0.027 0.000 1.017 331 I CA -1.393 59.874 61.300 -0.055 0.000 1.098 331 I CB 1.913 39.837 38.000 -0.126 0.000 1.279 331 I HN 0.441 nan 8.210 nan 0.000 0.437 332 R N 3.552 123.961 120.500 -0.152 0.000 2.347 332 R HA 0.604 4.944 4.340 0.000 0.000 0.304 332 R C -1.283 174.947 176.300 -0.117 0.000 1.072 332 R CA -0.229 55.808 56.100 -0.105 0.000 0.980 332 R CB 1.131 31.349 30.300 -0.137 0.000 0.986 332 R HN 0.688 nan 8.270 nan 0.000 0.448 333 V N 3.953 123.812 119.914 -0.091 0.000 2.925 333 V HA 0.319 4.439 4.120 0.000 0.000 0.311 333 V C -1.610 174.366 176.094 -0.196 0.000 1.104 333 V CA -0.871 61.350 62.300 -0.131 0.000 0.954 333 V CB 2.534 34.288 31.823 -0.115 0.000 1.022 333 V HN 0.775 nan 8.190 nan 0.000 0.427 334 D N 5.428 125.697 120.400 -0.220 0.000 2.303 334 D HA 0.521 5.161 4.640 0.000 0.000 0.236 334 D C -0.114 175.953 176.300 -0.388 0.000 1.068 334 D CA 0.195 54.023 54.000 -0.288 0.000 0.830 334 D CB 1.612 42.291 40.800 -0.202 0.000 1.109 334 D HN 0.706 nan 8.370 nan 0.000 0.496 335 I N -1.801 118.394 120.570 -0.624 0.000 2.607 335 I HA 0.683 4.853 4.170 0.000 0.000 0.305 335 I C 1.020 176.725 176.117 -0.686 0.000 0.995 335 I CA -1.017 59.884 61.300 -0.664 0.000 1.148 335 I CB 2.043 39.535 38.000 -0.847 0.000 1.323 335 I HN 0.243 nan 8.210 nan 0.000 0.461 336 A N 3.770 126.349 122.820 -0.402 0.000 1.929 336 A HA 0.557 4.877 4.320 0.000 0.000 0.216 336 A C 1.151 178.635 177.584 -0.166 0.000 1.176 336 A CA 1.381 53.276 52.037 -0.237 0.000 0.628 336 A CB -0.397 18.535 19.000 -0.114 0.000 0.816 336 A HN 1.178 nan 8.150 nan 0.000 0.444 337 A N -2.606 120.127 122.820 -0.146 0.000 2.608 337 A HA 0.608 4.928 4.320 0.000 0.000 0.292 337 A C -2.604 175.123 177.584 0.238 0.000 1.066 337 A CA -0.756 51.371 52.037 0.150 0.000 0.676 337 A CB 0.062 19.138 19.000 0.126 0.000 1.277 337 A HN -0.086 nan 8.150 nan 0.000 0.413 338 P HA 0.070 nan 4.420 nan 0.000 0.225 338 P C -0.124 177.415 177.300 0.398 0.000 1.148 338 P CA 1.153 64.521 63.100 0.445 0.000 0.779 338 P CB -0.009 31.892 31.700 0.335 0.000 0.780 339 I N -0.406 120.330 120.570 0.276 0.000 2.410 339 I HA 0.223 4.393 4.170 0.000 0.000 0.286 339 I C -0.322 175.917 176.117 0.203 0.000 1.009 339 I CA -0.773 60.669 61.300 0.237 0.000 1.111 339 I CB 1.625 39.710 38.000 0.142 0.000 1.262 339 I HN -0.298 nan 8.210 nan 0.000 0.443 340 L N 4.629 126.006 121.223 0.258 0.000 2.334 340 L HA 0.446 4.786 4.340 0.000 0.000 0.275 340 L C 1.288 178.301 176.870 0.240 0.000 1.036 340 L CA -0.382 54.580 54.840 0.204 0.000 0.807 340 L CB 1.868 44.046 42.059 0.198 0.000 1.231 340 L HN 0.686 nan 8.230 nan 0.000 0.438 341 S N 0.898 116.699 115.700 0.168 0.000 2.496 341 S HA 0.111 4.581 4.470 0.000 0.000 0.224 341 S C 0.760 175.515 174.600 0.259 0.000 0.996 341 S CA 0.025 58.330 58.200 0.174 0.000 0.927 341 S CB 0.106 63.359 63.200 0.089 0.000 0.774 341 S HN 0.658 nan 8.310 nan 0.000 0.524 342 R N 0.240 120.847 120.500 0.177 0.000 2.532 342 R HA 0.439 4.779 4.340 0.000 0.000 0.297 342 R C -1.141 175.066 176.300 -0.156 0.000 0.984 342 R CA -0.689 55.448 56.100 0.062 0.000 0.884 342 R CB 1.285 31.603 30.300 0.029 0.000 1.182 342 R HN 0.216 nan 8.270 nan 0.000 0.442 343 M N 4.926 124.188 119.600 -0.563 0.000 3.445 343 M HA 0.176 4.656 4.480 0.000 0.000 0.224 343 M C -1.542 174.623 176.300 -0.225 0.000 1.551 343 M CA 0.285 55.235 55.300 -0.583 0.000 1.671 343 M CB -0.267 31.830 32.600 -0.838 0.000 1.159 343 M HN 0.253 nan 8.290 nan 0.000 0.547 344 V N 1.610 121.431 119.914 -0.154 0.000 2.888 344 V HA 0.966 5.086 4.120 0.000 0.000 0.309 344 V C -0.392 175.614 176.094 -0.148 0.000 1.114 344 V CA -0.260 61.966 62.300 -0.124 0.000 0.940 344 V CB 2.388 34.159 31.823 -0.087 0.000 1.021 344 V HN 0.630 nan 8.190 nan 0.000 0.426 345 G N 5.606 114.309 108.800 -0.162 0.000 2.766 345 G HA2 0.545 4.505 3.960 0.000 0.000 0.297 345 G HA3 0.545 4.505 3.960 0.000 0.000 0.297 345 G C -0.934 173.875 174.900 -0.152 0.000 1.431 345 G CA -0.845 44.136 45.100 -0.198 0.000 1.042 345 G HN 0.937 nan 8.290 nan 0.000 0.542 346 M N 1.477 120.991 119.600 -0.143 0.000 2.235 346 M HA 0.548 5.028 4.480 0.000 0.000 0.351 346 M C -0.262 175.971 176.300 -0.111 0.000 1.178 346 M CA -0.290 54.945 55.300 -0.107 0.000 1.143 346 M CB 0.913 33.457 32.600 -0.093 0.000 1.530 346 M HN 0.281 nan 8.290 nan 0.000 0.461 347 I N 2.236 122.756 120.570 -0.083 0.000 2.683 347 I HA -0.038 4.132 4.170 0.000 0.000 0.286 347 I C 1.043 177.105 176.117 -0.092 0.000 1.175 347 I CA 0.314 61.562 61.300 -0.085 0.000 1.429 347 I CB 0.759 38.726 38.000 -0.055 0.000 1.371 347 I HN 0.851 nan 8.210 nan 0.000 0.569 348 S N 4.767 120.400 115.700 -0.111 0.000 2.642 348 S HA 0.107 4.577 4.470 0.000 0.000 0.308 348 S C 1.307 175.859 174.600 -0.080 0.000 1.255 348 S CA 0.949 59.089 58.200 -0.102 0.000 1.057 348 S CB -0.059 63.077 63.200 -0.107 0.000 0.785 348 S HN 1.091 nan 8.310 nan 0.000 0.500 349 G N 3.099 111.858 108.800 -0.069 0.000 2.328 349 G HA2 -0.313 3.647 3.960 0.000 0.000 0.256 349 G HA3 -0.313 3.647 3.960 0.000 0.000 0.256 349 G C 0.409 175.279 174.900 -0.050 0.000 1.014 349 G CA 1.073 46.139 45.100 -0.057 0.000 0.620 349 G HN 1.402 nan 8.290 nan 0.000 0.530 350 T N -2.489 112.035 114.554 -0.050 0.000 2.884 350 T HA 0.622 4.972 4.350 0.000 0.000 0.277 350 T C 1.126 175.798 174.700 -0.046 0.000 0.976 350 T CA 0.941 63.017 62.100 -0.041 0.000 0.956 350 T CB 1.672 70.521 68.868 -0.031 0.000 1.113 350 T HN 0.952 nan 8.240 nan 0.000 0.554 351 T N -2.702 111.828 114.554 -0.039 0.000 3.132 351 T HA 0.237 4.587 4.350 0.000 0.000 0.274 351 T C 0.268 174.945 174.700 -0.038 0.000 1.011 351 T CA -0.490 61.585 62.100 -0.042 0.000 0.899 351 T CB -0.643 68.204 68.868 -0.035 0.000 1.089 351 T HN 0.655 nan 8.240 nan 0.000 0.543 352 T N 3.457 117.991 114.554 -0.034 0.000 2.750 352 T HA 0.221 4.571 4.350 0.000 0.000 0.286 352 T C 0.206 174.883 174.700 -0.037 0.000 0.911 352 T CA -0.396 61.687 62.100 -0.028 0.000 1.130 352 T CB 0.500 69.358 68.868 -0.016 0.000 0.873 352 T HN 0.630 nan 8.240 nan 0.000 0.536 353 E N 3.436 123.613 120.200 -0.039 0.000 2.418 353 E HA 0.151 4.501 4.350 0.000 0.000 0.261 353 E C 0.001 176.577 176.600 -0.041 0.000 1.070 353 E CA -0.461 55.911 56.400 -0.048 0.000 0.931 353 E CB 0.689 30.363 29.700 -0.043 0.000 0.954 353 E HN 0.542 nan 8.360 nan 0.000 0.439 354 R N 2.504 122.973 120.500 -0.052 0.000 2.515 354 R HA 0.087 4.427 4.340 0.000 0.000 0.278 354 R C -1.416 174.853 176.300 -0.052 0.000 1.107 354 R CA -0.601 55.475 56.100 -0.041 0.000 0.945 354 R CB 1.494 31.775 30.300 -0.032 0.000 1.219 354 R HN 0.778 nan 8.270 nan 0.000 0.434 355 E N 4.395 124.574 120.200 -0.036 0.000 2.299 355 E HA 0.026 4.376 4.350 0.000 0.000 0.272 355 E C 0.236 176.825 176.600 -0.018 0.000 1.043 355 E CA -0.018 56.361 56.400 -0.036 0.000 0.895 355 E CB 0.786 30.471 29.700 -0.025 0.000 1.011 355 E HN 0.595 nan 8.360 nan 0.000 0.432 356 L N 4.992 126.198 121.223 -0.028 0.000 2.162 356 L HA 0.194 4.534 4.340 0.000 0.000 0.205 356 L C 0.612 177.660 176.870 0.297 0.000 1.086 356 L CA 0.208 55.046 54.840 -0.004 0.000 0.778 356 L CB 0.163 42.016 42.059 -0.344 0.000 0.928 356 L HN 0.598 nan 8.230 nan 0.000 0.446 357 W N -0.829 120.442 121.300 -0.047 0.000 3.901 357 W HA 0.123 4.784 4.660 0.000 0.000 0.274 357 W C -1.759 174.655 176.519 -0.176 0.000 1.278 357 W CA -0.531 56.752 57.345 -0.104 0.000 1.235 357 W CB 1.634 31.034 29.460 -0.100 0.000 1.261 357 W HN -0.253 nan 8.180 nan 0.000 0.546 358 D N 3.203 123.145 120.400 -0.764 0.000 2.940 358 D HA 0.111 4.751 4.640 0.000 0.000 0.366 358 D C -1.132 174.757 176.300 -0.685 0.000 1.446 358 D CA 0.128 53.844 54.000 -0.473 0.000 0.780 358 D CB 0.036 40.749 40.800 -0.146 0.000 1.206 358 D HN 0.270 nan 8.370 nan 0.000 0.454 359 D N 0.498 120.195 120.400 -1.172 0.000 2.404 359 D HA 0.234 4.874 4.640 0.000 0.000 0.267 359 D C -1.229 174.993 176.300 -0.129 0.000 1.194 359 D CA -0.312 53.365 54.000 -0.539 0.000 0.910 359 D CB 0.112 40.586 40.800 -0.543 0.000 1.090 359 D HN 0.047 nan 8.370 nan 0.000 0.511 360 W N 2.889 124.318 121.300 0.215 0.000 2.478 360 W HA 0.733 5.393 4.660 -0.000 0.000 0.318 360 W C 0.145 176.740 176.519 0.126 0.000 1.062 360 W CA -1.167 56.310 57.345 0.219 0.000 1.210 360 W CB 1.693 31.263 29.460 0.184 0.000 1.325 360 W HN 0.293 nan 8.180 nan 0.000 0.496 361 A N 4.168 127.176 122.820 0.315 0.000 2.320 361 A HA 0.818 5.138 4.320 0.000 0.000 0.334 361 A C -2.611 175.076 177.584 0.173 0.000 1.147 361 A CA -2.003 50.137 52.037 0.171 0.000 0.820 361 A CB 0.621 19.654 19.000 0.057 0.000 1.218 361 A HN 0.390 nan 8.150 nan 0.000 0.482 362 P HA 0.212 nan 4.420 nan 0.000 0.267 362 P C -1.365 176.028 177.300 0.155 0.000 1.209 362 P CA 0.803 63.969 63.100 0.111 0.000 0.763 362 P CB -0.041 31.697 31.700 0.064 0.000 0.816 363 Y N 2.810 123.112 120.300 0.004 0.000 2.344 363 Y HA 0.165 4.715 4.550 0.000 0.000 0.328 363 Y C -0.299 175.589 175.900 -0.019 0.000 1.067 363 Y CA -0.617 57.476 58.100 -0.012 0.000 1.247 363 Y CB 0.811 39.263 38.460 -0.014 0.000 1.113 363 Y HN 0.351 nan 8.280 nan 0.000 0.465 364 E N 5.116 125.121 120.200 -0.326 0.000 2.369 364 E HA -0.278 4.072 4.350 0.000 0.000 0.165 364 E C 0.224 176.743 176.600 -0.135 0.000 1.622 364 E CA 1.630 57.846 56.400 -0.306 0.000 0.660 364 E CB -1.137 28.245 29.700 -0.531 0.000 1.085 364 E HN 1.025 nan 8.360 nan 0.000 0.346 365 D N -2.974 117.380 120.400 -0.075 0.000 2.931 365 D HA -0.238 4.402 4.640 0.000 0.000 0.228 365 D C -0.300 175.982 176.300 -0.030 0.000 1.180 365 D CA 1.555 55.528 54.000 -0.045 0.000 0.784 365 D CB -1.119 39.652 40.800 -0.049 0.000 1.093 365 D HN 0.246 nan 8.370 nan 0.000 0.421 366 V N -1.249 118.666 119.914 0.001 0.000 3.165 366 V HA 0.573 4.693 4.120 0.000 0.000 0.309 366 V C -0.473 175.659 176.094 0.064 0.000 1.267 366 V CA -1.000 61.307 62.300 0.013 0.000 1.067 366 V CB 2.166 34.020 31.823 0.051 0.000 1.082 366 V HN 0.195 nan 8.190 nan 0.000 0.451 367 E N 0.953 121.166 120.200 0.022 0.000 2.199 367 E HA 0.603 4.953 4.350 0.000 0.000 0.269 367 E C -1.226 175.467 176.600 0.154 0.000 0.899 367 E CA -0.506 55.957 56.400 0.104 0.000 0.772 367 E CB 3.041 32.773 29.700 0.054 0.000 1.155 367 E HN 0.499 nan 8.360 nan 0.000 0.408 368 I N 1.370 122.074 120.570 0.223 0.000 2.562 368 I HA 0.555 4.725 4.170 0.000 0.000 0.301 368 I C 0.205 176.514 176.117 0.320 0.000 1.003 368 I CA -0.169 61.202 61.300 0.118 0.000 1.127 368 I CB 1.360 39.190 38.000 -0.283 0.000 1.304 368 I HN 0.647 nan 8.210 nan 0.000 0.446 369 G N 5.128 114.075 108.800 0.245 0.000 3.234 369 G HA2 0.551 4.511 3.960 0.000 0.000 0.159 369 G HA3 0.551 4.511 3.960 0.000 0.000 0.159 369 G C -2.915 171.844 174.900 -0.236 0.000 1.175 369 G CA -0.869 44.209 45.100 -0.038 0.000 0.900 369 G HN 0.360 nan 8.290 nan 0.000 0.621 370 P HA 0.225 nan 4.420 nan 0.000 0.276 370 P C -0.716 176.467 177.300 -0.196 0.000 1.230 370 P CA -0.244 62.668 63.100 -0.313 0.000 0.776 370 P CB 0.564 31.829 31.700 -0.725 0.000 0.888 371 N N 2.524 121.192 118.700 -0.053 0.000 2.735 371 N HA -0.215 4.525 4.740 0.000 0.000 0.248 371 N C 0.986 176.456 175.510 -0.066 0.000 1.083 371 N CA 1.684 54.733 53.050 -0.001 0.000 0.703 371 N CB -1.933 36.591 38.487 0.063 0.000 1.005 371 N HN 0.899 nan 8.380 nan 0.000 0.550 372 G N -2.502 106.214 108.800 -0.139 0.000 2.199 372 G HA2 -0.346 3.614 3.960 0.000 0.000 0.254 372 G HA3 -0.346 3.614 3.960 0.000 0.000 0.254 372 G C 0.096 174.925 174.900 -0.119 0.000 0.982 372 G CA 0.157 45.149 45.100 -0.179 0.000 0.632 372 G HN 0.553 nan 8.290 nan 0.000 0.529 373 V N 2.302 122.178 119.914 -0.062 0.000 2.509 373 V HA 0.297 4.417 4.120 0.000 0.000 0.297 373 V C 1.128 177.251 176.094 0.049 0.000 1.014 373 V CA 0.687 62.947 62.300 -0.066 0.000 1.127 373 V CB 0.695 32.488 31.823 -0.051 0.000 0.925 373 V HN 0.379 nan 8.190 nan 0.000 0.480 374 L N 5.945 127.143 121.223 -0.042 0.000 2.344 374 L HA 0.652 4.992 4.340 0.000 0.000 0.272 374 L C 0.385 177.125 176.870 -0.217 0.000 1.035 374 L CA -0.634 54.174 54.840 -0.054 0.000 0.807 374 L CB 1.350 43.359 42.059 -0.084 0.000 1.237 374 L HN 0.519 nan 8.230 nan 0.000 0.442 375 R N 1.369 121.609 120.500 -0.433 0.000 2.337 375 R HA 0.486 4.826 4.340 0.000 0.000 0.319 375 R C -1.092 174.880 176.300 -0.547 0.000 0.954 375 R CA -0.200 55.398 56.100 -0.837 0.000 0.840 375 R CB 1.450 30.846 30.300 -1.506 0.000 1.164 375 R HN 0.864 nan 8.270 nan 0.000 0.472 376 T N -0.537 113.713 114.554 -0.506 0.000 2.887 376 T HA 0.208 4.558 4.350 0.000 0.000 0.292 376 T C 1.038 175.567 174.700 -0.285 0.000 1.087 376 T CA -0.698 61.220 62.100 -0.303 0.000 1.009 376 T CB 1.773 70.525 68.868 -0.192 0.000 1.203 376 T HN 0.314 nan 8.240 nan 0.000 0.518 377 S N 0.898 116.488 115.700 -0.183 0.000 2.413 377 S HA -0.140 4.330 4.470 0.000 0.000 0.237 377 S C 1.748 176.270 174.600 -0.131 0.000 1.044 377 S CA 1.956 60.072 58.200 -0.140 0.000 1.024 377 S CB -0.606 62.539 63.200 -0.092 0.000 0.829 377 S HN 0.993 nan 8.310 nan 0.000 0.475 378 S N -0.078 115.545 115.700 -0.129 0.000 2.574 378 S HA 0.586 5.056 4.470 0.000 0.000 0.242 378 S C 0.650 175.187 174.600 -0.104 0.000 0.982 378 S CA 0.070 58.215 58.200 -0.092 0.000 0.977 378 S CB 0.242 63.408 63.200 -0.057 0.000 0.814 378 S HN 0.798 nan 8.310 nan 0.000 0.464 379 G N 0.577 109.258 108.800 -0.197 0.000 2.483 379 G HA2 -0.053 3.907 3.960 0.000 0.000 0.521 379 G HA3 -0.053 3.907 3.960 0.000 0.000 0.521 379 G C -1.240 173.458 174.900 -0.337 0.000 1.278 379 G CA -1.118 43.851 45.100 -0.218 0.000 0.965 379 G HN 0.285 nan 8.290 nan 0.000 0.504 380 Y N 1.153 121.405 120.300 -0.081 0.000 2.327 380 Y HA 0.580 5.130 4.550 0.000 0.000 0.336 380 Y C 1.062 176.906 175.900 -0.093 0.000 1.035 380 Y CA -0.033 57.985 58.100 -0.136 0.000 1.165 380 Y CB 1.472 39.882 38.460 -0.084 0.000 1.181 380 Y HN 0.356 nan 8.280 nan 0.000 0.494 381 K N 4.183 124.548 120.400 -0.059 0.000 2.358 381 K HA 0.395 4.715 4.320 0.000 0.000 0.260 381 K C -1.558 174.988 176.600 -0.089 0.000 0.956 381 K CA -0.632 55.653 56.287 -0.004 0.000 0.834 381 K CB 1.178 33.669 32.500 -0.015 0.000 1.102 381 K HN 0.452 nan 8.250 nan 0.000 0.431 382 F N 4.921 124.983 119.950 0.185 0.000 2.303 382 F HA 0.200 4.727 4.527 0.000 0.000 0.368 382 F C -1.237 174.685 175.800 0.202 0.000 1.105 382 F CA -2.058 56.089 58.000 0.245 0.000 1.153 382 F CB 0.945 40.142 39.000 0.330 0.000 1.362 382 F HN 0.448 nan 8.300 nan 0.000 0.511 383 P HA -0.236 nan 4.420 nan 0.000 0.215 383 P C 2.010 179.328 177.300 0.031 0.000 1.153 383 P CA 1.089 64.223 63.100 0.057 0.000 0.853 383 P CB 0.461 32.124 31.700 -0.061 0.000 0.788 384 L N -1.390 119.845 121.223 0.020 0.000 2.187 384 L HA -0.125 4.215 4.340 0.000 0.000 0.213 384 L C 1.833 178.496 176.870 -0.345 0.000 1.100 384 L CA 1.816 56.520 54.840 -0.227 0.000 0.765 384 L CB -1.171 40.657 42.059 -0.384 0.000 0.904 384 L HN -0.093 nan 8.230 nan 0.000 0.437 385 Y N -1.884 118.478 120.300 0.102 0.000 2.467 385 Y HA 0.171 4.721 4.550 0.000 0.000 0.250 385 Y C 1.754 177.661 175.900 0.012 0.000 1.155 385 Y CA 0.284 58.401 58.100 0.028 0.000 1.249 385 Y CB -0.277 38.215 38.460 0.054 0.000 1.146 385 Y HN 0.255 nan 8.280 nan 0.000 0.524 386 M N -0.274 119.411 119.600 0.143 0.000 2.379 386 M HA 0.325 4.805 4.480 0.000 0.000 0.265 386 M C 0.514 176.812 176.300 -0.002 0.000 1.095 386 M CA 0.051 55.399 55.300 0.079 0.000 1.075 386 M CB 0.044 32.707 32.600 0.105 0.000 1.443 386 M HN 0.049 nan 8.290 nan 0.000 0.519 387 I N 0.954 121.512 120.570 -0.019 0.000 2.752 387 I HA 0.681 4.851 4.170 0.000 0.000 0.287 387 I C 0.373 176.476 176.117 -0.023 0.000 1.188 387 I CA 0.453 61.730 61.300 -0.039 0.000 1.427 387 I CB 0.125 38.105 38.000 -0.033 0.000 1.365 387 I HN 0.388 nan 8.210 nan 0.000 0.585 388 G N 4.116 112.900 108.800 -0.027 0.000 2.403 388 G HA2 0.054 4.014 3.960 0.000 0.000 0.223 388 G HA3 0.054 4.014 3.960 0.000 0.000 0.223 388 G C -0.618 174.283 174.900 0.003 0.000 1.287 388 G CA -0.225 44.887 45.100 0.020 0.000 0.982 388 G HN 1.184 nan 8.290 nan 0.000 0.471 389 H N 0.816 119.883 119.070 -0.006 0.000 2.836 389 H HA 0.514 5.070 4.556 0.000 0.000 0.368 389 H C 0.833 176.163 175.328 0.003 0.000 1.164 389 H CA 1.218 57.265 56.048 -0.001 0.000 1.425 389 H CB 0.578 30.339 29.762 -0.002 0.000 1.414 389 H HN 2.479 nan 8.280 nan 0.000 0.614 390 G N 0.846 109.603 108.800 -0.072 0.000 2.548 390 G HA2 -0.150 3.810 3.960 0.000 0.000 0.208 390 G HA3 -0.150 3.810 3.960 0.000 0.000 0.208 390 G C -0.715 174.148 174.900 -0.061 0.000 1.308 390 G CA -0.190 44.846 45.100 -0.105 0.000 0.924 390 G HN 0.845 nan 8.290 nan 0.000 0.540 391 M N 0.357 119.928 119.600 -0.049 0.000 2.120 391 M HA 0.662 5.143 4.480 0.000 0.000 0.354 391 M C 0.210 176.491 176.300 -0.033 0.000 1.287 391 M CA -0.904 54.389 55.300 -0.012 0.000 1.103 391 M CB 0.907 33.511 32.600 0.007 0.000 1.623 391 M HN 1.006 nan 8.290 nan 0.000 0.471 392 L N 5.745 126.953 121.223 -0.024 0.000 2.534 392 L HA 0.107 4.447 4.340 0.000 0.000 0.271 392 L C 0.137 176.941 176.870 -0.110 0.000 1.178 392 L CA 0.604 55.379 54.840 -0.109 0.000 0.907 392 L CB -0.049 41.885 42.059 -0.208 0.000 1.164 392 L HN 0.673 nan 8.230 nan 0.000 0.482 393 D N 2.640 122.973 120.400 -0.111 0.000 2.629 393 D HA -0.129 4.511 4.640 0.000 0.000 0.228 393 D C 1.030 177.292 176.300 -0.063 0.000 1.127 393 D CA 0.840 54.801 54.000 -0.064 0.000 0.855 393 D CB 1.079 41.846 40.800 -0.056 0.000 1.180 393 D HN 0.827 nan 8.370 nan 0.000 0.484 394 S N 2.427 118.164 115.700 0.062 0.000 2.474 394 S HA -0.147 4.323 4.470 0.000 0.000 0.235 394 S C 1.042 175.714 174.600 0.121 0.000 0.997 394 S CA 0.567 58.890 58.200 0.205 0.000 0.949 394 S CB 0.245 63.523 63.200 0.131 0.000 0.766 394 S HN 0.478 nan 8.310 nan 0.000 0.517 395 D N 1.067 121.485 120.400 0.031 0.000 2.289 395 D HA 0.116 4.756 4.640 0.000 0.000 0.207 395 D C 1.320 177.633 176.300 0.022 0.000 0.966 395 D CA 0.387 54.403 54.000 0.027 0.000 0.868 395 D CB -0.104 40.696 40.800 0.001 0.000 0.943 395 D HN 0.321 nan 8.370 nan 0.000 0.514 396 L N 0.574 121.760 121.223 -0.061 0.000 2.492 396 L HA -0.024 4.316 4.340 0.000 0.000 0.223 396 L C 1.911 178.706 176.870 -0.125 0.000 1.132 396 L CA 0.895 55.669 54.840 -0.109 0.000 0.850 396 L CB -0.566 41.390 42.059 -0.172 0.000 0.966 396 L HN 0.110 nan 8.230 nan 0.000 0.454 397 H N -0.902 118.171 119.070 0.004 0.000 2.502 397 H HA 0.153 4.709 4.556 0.000 0.000 0.283 397 H C 0.805 176.135 175.328 0.003 0.000 1.015 397 H CA -0.022 56.025 56.048 -0.002 0.000 1.298 397 H CB 0.073 29.828 29.762 -0.011 0.000 1.411 397 H HN 0.162 nan 8.280 nan 0.000 0.556 398 L N 2.184 123.487 121.223 0.135 0.000 2.514 398 L HA -0.017 4.323 4.340 0.000 0.000 0.280 398 L C 0.288 177.212 176.870 0.090 0.000 1.223 398 L CA 0.338 55.215 54.840 0.063 0.000 0.864 398 L CB 0.381 42.476 42.059 0.060 0.000 1.118 398 L HN 0.126 nan 8.230 nan 0.000 0.494 399 S N 0.652 116.347 115.700 -0.008 0.000 2.706 399 S HA 0.383 4.853 4.470 0.000 0.000 0.270 399 S C -0.688 173.874 174.600 -0.064 0.000 1.163 399 S CA -0.882 57.340 58.200 0.037 0.000 1.042 399 S CB 1.610 64.830 63.200 0.033 0.000 1.079 399 S HN 0.573 nan 8.310 nan 0.000 0.474 400 S N 2.484 118.151 115.700 -0.056 0.000 2.608 400 S HA 0.563 5.033 4.470 0.000 0.000 0.291 400 S C -0.008 174.596 174.600 0.007 0.000 1.146 400 S CA -0.865 57.288 58.200 -0.079 0.000 1.043 400 S CB 0.603 63.715 63.200 -0.146 0.000 1.037 400 S HN 0.847 nan 8.310 nan 0.000 0.520 401 K N 1.661 122.052 120.400 -0.016 0.000 2.326 401 K HA 0.523 4.843 4.320 0.000 0.000 0.275 401 K C -0.525 176.070 176.600 -0.008 0.000 1.018 401 K CA -0.454 55.824 56.287 -0.015 0.000 0.962 401 K CB 0.643 33.128 32.500 -0.026 0.000 0.953 401 K HN 0.519 nan 8.250 nan 0.000 0.475 402 A N 4.080 126.886 122.820 -0.024 0.000 2.664 402 A HA 0.143 4.463 4.320 0.000 0.000 0.338 402 A C -0.302 177.239 177.584 -0.071 0.000 1.280 402 A CA -0.913 51.105 52.037 -0.032 0.000 0.809 402 A CB 0.238 19.218 19.000 -0.034 0.000 1.114 402 A HN 0.854 nan 8.150 nan 0.000 0.479 403 Q N 0.800 120.525 119.800 -0.125 0.000 2.317 403 Q HA 0.688 5.028 4.340 0.000 0.000 0.229 403 Q C -0.185 175.610 176.000 -0.342 0.000 0.984 403 Q CA -0.672 54.983 55.803 -0.247 0.000 0.911 403 Q CB 1.374 29.901 28.738 -0.352 0.000 1.217 403 Q HN 0.801 nan 8.270 nan 0.000 0.501 404 V N -1.873 117.793 119.914 -0.413 0.000 2.876 404 V HA 0.671 4.792 4.120 0.000 0.000 0.312 404 V C -1.240 174.552 176.094 -0.503 0.000 1.085 404 V CA -1.128 60.968 62.300 -0.339 0.000 0.945 404 V CB 1.335 33.124 31.823 -0.057 0.000 1.017 404 V HN 0.758 nan 8.190 nan 0.000 0.428 405 F N 1.165 121.098 119.950 -0.028 0.000 2.443 405 F HA 0.615 5.143 4.527 0.000 0.000 0.335 405 F C 1.319 177.028 175.800 -0.151 0.000 1.104 405 F CA -0.479 57.478 58.000 -0.071 0.000 1.013 405 F CB 1.783 40.738 39.000 -0.076 0.000 1.136 405 F HN 0.635 nan 8.300 nan 0.000 0.470 406 E N 0.390 120.588 120.200 -0.003 0.000 2.085 406 E HA -0.127 4.223 4.350 0.000 0.000 0.194 406 E C -0.453 175.803 176.600 -0.573 0.000 0.994 406 E CA 1.485 57.758 56.400 -0.212 0.000 0.801 406 E CB -0.162 29.482 29.700 -0.095 0.000 0.743 406 E HN 0.538 nan 8.360 nan 0.000 0.453 407 H N -1.556 117.399 119.070 -0.192 0.000 2.600 407 H HA 0.168 4.724 4.556 0.000 0.000 0.357 407 H C -1.896 173.188 175.328 -0.407 0.000 1.106 407 H CA -2.118 53.728 56.048 -0.336 0.000 1.193 407 H CB 1.793 31.375 29.762 -0.300 0.000 1.594 407 H HN -0.132 nan 8.280 nan 0.000 0.526 408 P HA -0.219 nan 4.420 nan 0.000 0.219 408 P C 1.087 178.261 177.300 -0.211 0.000 1.146 408 P CA 1.478 64.388 63.100 -0.316 0.000 0.808 408 P CB 0.181 31.531 31.700 -0.582 0.000 0.779 409 H N -0.921 118.151 119.070 0.004 0.000 2.524 409 H HA 0.117 4.673 4.556 0.000 0.000 0.282 409 H C 1.812 177.177 175.328 0.063 0.000 1.016 409 H CA 0.201 56.351 56.048 0.169 0.000 1.270 409 H CB -0.833 29.131 29.762 0.337 0.000 1.394 409 H HN 0.141 nan 8.280 nan 0.000 0.568 410 I N 1.095 121.433 120.570 -0.386 0.000 3.001 410 I HA -0.186 3.984 4.170 0.000 0.000 0.268 410 I C 2.809 178.798 176.117 -0.213 0.000 1.267 410 I CA 0.592 61.783 61.300 -0.180 0.000 1.472 410 I CB -0.109 37.820 38.000 -0.118 0.000 1.089 410 I HN 0.303 nan 8.210 nan 0.000 0.468 411 Q N 0.673 120.138 119.800 -0.559 0.000 2.079 411 Q HA -0.233 4.107 4.340 0.000 0.000 0.200 411 Q C 1.332 177.178 176.000 -0.256 0.000 0.974 411 Q CA 1.874 57.173 55.803 -0.840 0.000 0.840 411 Q CB 0.209 28.303 28.738 -1.072 0.000 0.898 411 Q HN 0.414 nan 8.270 nan 0.000 0.430 412 D N 0.196 120.550 120.400 -0.076 0.000 2.249 412 D HA 0.087 4.727 4.640 0.000 0.000 0.205 412 D C 0.250 176.626 176.300 0.127 0.000 0.962 412 D CA 0.766 54.807 54.000 0.067 0.000 0.860 412 D CB -0.058 40.841 40.800 0.165 0.000 0.955 412 D HN 0.344 nan 8.370 nan 0.000 0.505 413 A N 0.000 122.891 122.820 0.118 0.000 2.254 413 A HA 0.000 4.320 4.320 0.000 0.000 0.244 413 A CA 0.000 52.101 52.037 0.107 0.000 0.836 413 A CB 0.000 19.007 19.000 0.012 0.000 0.831 413 A HN 0.000 nan 8.150 nan 0.000 0.486