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 1q8j_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRNRREVSKL LSERVLLLDG AYGTEFMKYG YDDLPEELNI KAPDVVLKVH DATA SEQUENCE RSYIESGSDV ILTNTFGATR MKLRKHGLED KLDPIVRNAV RIARRAAGEK DATA SEQUENCE LVFGDIGPTG ELPYPLGSTL FEEFYENFRE TVEIMVEEGV DGIIFETFSD DATA SEQUENCE ILELKAAVLA AREVSRDVFL IAHMTFDEKG RSLTGTDPAN FAITFDELDI DATA SEQUENCE DALGINCSLG PEEILPIFQE LSQYTDKFLV VEPNAGKPIV ENGKTVYPLK DATA SEQUENCE PHDFAVHIDS YYELGVNIFG GCCGTTPEHV KLFRKVLGNR KPLQRKKKRI DATA SEQUENCE FAVSSPSKLV TFDHFVVIGE RINPAGRKKL WAEMQKGNEE IVIKEAKTQV DATA SEQUENCE EKGAEVLDVN FGIESQIDVR YVEKIVQTLP YVSNVPLSLD IQNVDLTERA DATA SEQUENCE LRAYPGRSLF NSAKVDEEEL EMKINLLKKY GGTLIVLLMG KDVPKSFEER DATA SEQUENCE KEYFEKALKI LERHDFSDRV IFDPGVLPLG AEGKPVEVLK TIEFISSKGF DATA SEQUENCE NTTVGLSNLS FGLPDRSYYN TAFLVLGISK GLSSAIMNPL DETLMKTLNA DATA SEQUENCE TLVILEKKE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.310 176.300 0.017 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 R N 1.961 122.475 120.500 0.024 0.000 2.532 2 R HA 0.649 4.987 4.340 -0.003 0.000 0.295 2 R C -0.671 175.654 176.300 0.042 0.000 0.968 2 R CA -0.744 55.370 56.100 0.024 0.000 0.916 2 R CB 1.041 31.347 30.300 0.010 0.000 1.124 2 R HN 0.404 nan 8.270 nan 0.000 0.463 3 N N 1.010 119.738 118.700 0.046 0.000 2.447 3 N HA 0.078 4.816 4.740 -0.003 0.000 0.271 3 N C 0.809 176.384 175.510 0.108 0.000 1.226 3 N CA -0.822 52.269 53.050 0.069 0.000 0.980 3 N CB 0.552 39.074 38.487 0.059 0.000 1.206 3 N HN 0.535 nan 8.380 nan 0.000 0.558 4 R N -0.568 120.026 120.500 0.157 0.000 2.152 4 R HA -0.097 4.241 4.340 -0.003 0.000 0.232 4 R C 1.799 178.251 176.300 0.254 0.000 1.117 4 R CA 1.026 57.299 56.100 0.290 0.000 0.981 4 R CB -0.326 30.104 30.300 0.216 0.000 0.870 4 R HN 0.641 nan 8.270 nan 0.000 0.451 5 R N 1.229 121.819 120.500 0.151 0.000 2.073 5 R HA -0.092 4.246 4.340 -0.003 0.000 0.229 5 R C 1.732 178.091 176.300 0.098 0.000 1.120 5 R CA 1.714 57.893 56.100 0.131 0.000 0.967 5 R CB 0.023 30.377 30.300 0.090 0.000 0.862 5 R HN 0.436 nan 8.270 nan 0.000 0.436 6 E N -0.246 119.991 120.200 0.063 0.000 2.072 6 E HA -0.140 4.208 4.350 -0.003 0.000 0.191 6 E C 1.992 178.574 176.600 -0.030 0.000 0.985 6 E CA 1.414 57.826 56.400 0.021 0.000 0.801 6 E CB 0.072 29.779 29.700 0.013 0.000 0.750 6 E HN 0.141 nan 8.360 nan 0.000 0.452 7 V N 1.166 121.039 119.914 -0.068 0.000 2.407 7 V HA -0.238 3.880 4.120 -0.003 0.000 0.248 7 V C 2.260 178.163 176.094 -0.318 0.000 1.055 7 V CA 1.778 63.918 62.300 -0.267 0.000 1.049 7 V CB -0.396 31.106 31.823 -0.536 0.000 0.662 7 V HN 0.192 nan 8.190 nan 0.000 0.455 8 S N -0.242 115.410 115.700 -0.081 0.000 2.382 8 S HA -0.243 4.225 4.470 -0.003 0.000 0.228 8 S C 2.025 176.644 174.600 0.032 0.000 1.027 8 S CA 1.881 60.091 58.200 0.017 0.000 0.991 8 S CB -0.303 63.150 63.200 0.421 0.000 0.823 8 S HN 0.547 nan 8.310 nan 0.000 0.469 9 K N 1.708 122.135 120.400 0.045 0.000 2.026 9 K HA -0.007 4.311 4.320 -0.003 0.000 0.208 9 K C 1.941 178.543 176.600 0.003 0.000 1.048 9 K CA 1.002 57.320 56.287 0.052 0.000 0.929 9 K CB -0.793 31.731 32.500 0.041 0.000 0.713 9 K HN 0.251 nan 8.250 nan 0.000 0.439 10 L N 0.731 121.920 121.223 -0.057 0.000 2.012 10 L HA -0.064 4.274 4.340 -0.003 0.000 0.210 10 L C 1.948 178.764 176.870 -0.089 0.000 1.073 10 L CA 1.701 56.497 54.840 -0.073 0.000 0.748 10 L CB -0.549 41.446 42.059 -0.107 0.000 0.891 10 L HN 0.298 nan 8.230 nan 0.000 0.431 11 L N -0.556 120.548 121.223 -0.198 0.000 2.083 11 L HA -0.181 4.157 4.340 -0.003 0.000 0.209 11 L C 2.661 179.538 176.870 0.012 0.000 1.083 11 L CA 1.395 56.103 54.840 -0.220 0.000 0.752 11 L CB -0.754 40.876 42.059 -0.716 0.000 0.899 11 L HN 0.548 nan 8.230 nan 0.000 0.433 12 S N -0.777 114.985 115.700 0.103 0.000 2.447 12 S HA -0.174 4.293 4.470 -0.003 0.000 0.233 12 S C 1.596 176.274 174.600 0.130 0.000 1.006 12 S CA 1.131 59.462 58.200 0.218 0.000 0.957 12 S CB -0.191 63.144 63.200 0.225 0.000 0.773 12 S HN 0.525 nan 8.310 nan 0.000 0.507 13 E N 1.078 121.325 120.200 0.078 0.000 2.216 13 E HA 0.139 4.487 4.350 -0.003 0.000 0.192 13 E C 0.817 177.454 176.600 0.061 0.000 0.973 13 E CA 0.327 56.764 56.400 0.061 0.000 0.851 13 E CB 0.231 29.952 29.700 0.036 0.000 0.804 13 E HN 0.734 nan 8.360 nan 0.000 0.477 14 R N -0.532 119.998 120.500 0.051 0.000 2.629 14 R HA 0.395 4.732 4.340 -0.003 0.000 0.266 14 R C -1.281 175.056 176.300 0.061 0.000 1.051 14 R CA -0.769 55.365 56.100 0.056 0.000 0.895 14 R CB 1.045 31.361 30.300 0.026 0.000 1.246 14 R HN -0.204 nan 8.270 nan 0.000 0.459 15 V N 4.020 123.992 119.914 0.097 0.000 2.521 15 V HA 0.151 4.269 4.120 -0.003 0.000 0.286 15 V C 0.535 176.665 176.094 0.061 0.000 1.034 15 V CA 0.032 62.401 62.300 0.116 0.000 1.045 15 V CB 0.534 32.459 31.823 0.170 0.000 0.974 15 V HN 0.501 nan 8.190 nan 0.000 0.480 16 L N 4.936 126.190 121.223 0.051 0.000 2.375 16 L HA 0.545 4.883 4.340 -0.003 0.000 0.268 16 L C -0.372 176.526 176.870 0.047 0.000 1.058 16 L CA -0.866 53.984 54.840 0.015 0.000 0.803 16 L CB 1.528 43.563 42.059 -0.039 0.000 1.212 16 L HN 0.429 nan 8.230 nan 0.000 0.451 17 L N 2.103 123.343 121.223 0.027 0.000 2.265 17 L HA 0.419 4.757 4.340 -0.003 0.000 0.289 17 L C -0.221 176.654 176.870 0.009 0.000 1.033 17 L CA 0.263 55.142 54.840 0.064 0.000 0.814 17 L CB 0.951 43.056 42.059 0.077 0.000 1.203 17 L HN 0.445 nan 8.230 nan 0.000 0.423 18 L N 2.756 123.980 121.223 0.003 0.000 2.777 18 L HA 0.363 4.701 4.340 -0.003 0.000 0.195 18 L C 0.092 176.906 176.870 -0.093 0.000 1.190 18 L CA -0.444 54.355 54.840 -0.069 0.000 0.933 18 L CB 0.618 42.639 42.059 -0.064 0.000 1.758 18 L HN 0.793 nan 8.230 nan 0.000 0.515 19 D N -1.239 119.052 120.400 -0.182 0.000 2.595 19 D HA 0.434 5.072 4.640 -0.003 0.000 0.268 19 D C -0.029 175.874 176.300 -0.663 0.000 1.181 19 D CA -0.403 53.329 54.000 -0.448 0.000 1.085 19 D CB 0.463 41.004 40.800 -0.431 0.000 1.186 19 D HN 0.511 nan 8.370 nan 0.000 0.621 20 G N -1.562 106.339 108.800 -1.497 0.000 2.736 20 G HA2 0.572 4.529 3.960 -0.003 0.000 0.229 20 G HA3 0.572 4.529 3.960 -0.003 0.000 0.229 20 G C -0.591 173.902 174.900 -0.679 0.000 1.380 20 G CA -0.439 44.118 45.100 -0.905 0.000 1.040 20 G HN 0.663 nan 8.290 nan 0.000 0.568 21 A N -1.825 120.771 122.820 -0.374 0.000 2.351 21 A HA 0.616 4.934 4.320 -0.003 0.000 0.257 21 A C -0.013 177.325 177.584 -0.410 0.000 1.087 21 A CA -0.165 51.707 52.037 -0.275 0.000 0.798 21 A CB 0.494 19.361 19.000 -0.222 0.000 1.033 21 A HN 0.640 nan 8.150 nan 0.000 0.488 22 Y N 0.888 121.051 120.300 -0.228 0.000 2.576 22 Y HA 0.201 4.749 4.550 -0.004 0.000 0.282 22 Y C 2.508 178.105 175.900 -0.505 0.000 1.139 22 Y CA 0.977 58.795 58.100 -0.469 0.000 1.265 22 Y CB -0.566 37.697 38.460 -0.328 0.000 1.376 22 Y HN 0.736 nan 8.280 nan 0.000 0.511 23 G N 0.137 108.927 108.800 -0.016 0.000 2.514 23 G HA2 -0.320 3.638 3.960 -0.003 0.000 0.217 23 G HA3 -0.320 3.638 3.960 -0.003 0.000 0.217 23 G C 1.656 176.586 174.900 0.051 0.000 1.198 23 G CA 2.057 47.211 45.100 0.090 0.000 0.780 23 G HN 0.419 nan 8.290 nan 0.000 0.565 24 T N -1.634 112.911 114.554 -0.016 0.000 3.155 24 T HA 0.111 4.459 4.350 -0.003 0.000 0.264 24 T C 1.760 176.471 174.700 0.018 0.000 1.160 24 T CA 1.435 63.552 62.100 0.029 0.000 1.075 24 T CB 0.136 69.007 68.868 0.006 0.000 0.921 24 T HN 0.237 nan 8.240 nan 0.000 0.533 25 E N 0.236 120.387 120.200 -0.082 0.000 2.162 25 E HA 0.186 4.534 4.350 -0.003 0.000 0.193 25 E C 1.571 178.249 176.600 0.130 0.000 0.953 25 E CA 0.210 56.581 56.400 -0.048 0.000 0.849 25 E CB -0.325 29.240 29.700 -0.226 0.000 0.810 25 E HN 0.503 nan 8.360 nan 0.000 0.470 26 F N 1.604 121.642 119.950 0.146 0.000 2.184 26 F HA -0.220 4.305 4.527 -0.003 0.000 0.301 26 F C 2.395 178.362 175.800 0.278 0.000 1.076 26 F CA 1.024 59.122 58.000 0.163 0.000 1.295 26 F CB -0.654 38.400 39.000 0.089 0.000 1.026 26 F HN 0.103 nan 8.300 nan 0.000 0.494 27 M N 0.812 120.634 119.600 0.370 0.000 2.213 27 M HA -0.187 4.291 4.480 -0.003 0.000 0.263 27 M C 1.662 178.093 176.300 0.219 0.000 1.062 27 M CA 1.758 57.213 55.300 0.259 0.000 1.105 27 M CB -0.671 32.034 32.600 0.175 0.000 1.385 27 M HN 0.132 nan 8.290 nan 0.000 0.417 28 K N -0.808 119.719 120.400 0.211 0.000 2.442 28 K HA -0.134 4.184 4.320 -0.003 0.000 0.198 28 K C 0.797 177.394 176.600 -0.005 0.000 1.042 28 K CA 1.004 57.324 56.287 0.055 0.000 0.958 28 K CB -0.111 32.358 32.500 -0.052 0.000 0.766 28 K HN 0.410 nan 8.250 nan 0.000 0.474 29 Y N -0.380 120.012 120.300 0.154 0.000 2.485 29 Y HA 0.195 4.743 4.550 -0.004 0.000 0.260 29 Y C 1.289 177.338 175.900 0.248 0.000 1.173 29 Y CA 0.031 58.255 58.100 0.205 0.000 1.252 29 Y CB 0.880 39.499 38.460 0.266 0.000 1.123 29 Y HN 0.165 nan 8.280 nan 0.000 0.524 30 G N -0.543 108.409 108.800 0.253 0.000 2.132 30 G HA2 -0.306 3.652 3.960 -0.003 0.000 0.234 30 G HA3 -0.306 3.652 3.960 -0.003 0.000 0.234 30 G C -0.602 174.178 174.900 -0.200 0.000 0.989 30 G CA -0.388 44.724 45.100 0.019 0.000 0.676 30 G HN 0.326 nan 8.290 nan 0.000 0.522 31 Y N 1.033 121.415 120.300 0.136 0.000 2.447 31 Y HA 0.459 5.007 4.550 -0.004 0.000 0.325 31 Y C 0.467 176.425 175.900 0.096 0.000 0.976 31 Y CA -0.853 57.297 58.100 0.083 0.000 1.280 31 Y CB 1.454 39.934 38.460 0.032 0.000 1.104 31 Y HN 0.218 nan 8.280 nan 0.000 0.486 32 D N -1.400 119.074 120.400 0.123 0.000 2.368 32 D HA 0.093 4.731 4.640 -0.003 0.000 0.218 32 D C -0.450 175.906 176.300 0.093 0.000 1.112 32 D CA -0.227 53.844 54.000 0.119 0.000 0.834 32 D CB -0.050 40.797 40.800 0.078 0.000 0.953 32 D HN 0.334 nan 8.370 nan 0.000 0.505 33 D N 0.317 120.769 120.400 0.087 0.000 2.369 33 D HA 0.157 4.795 4.640 -0.003 0.000 0.241 33 D C 0.055 176.366 176.300 0.019 0.000 1.271 33 D CA -0.571 53.456 54.000 0.044 0.000 0.942 33 D CB 0.692 41.514 40.800 0.036 0.000 1.129 33 D HN 0.023 nan 8.370 nan 0.000 0.476 34 L N 1.700 122.909 121.223 -0.022 0.000 2.513 34 L HA 0.135 4.473 4.340 -0.003 0.000 0.272 34 L C -1.795 175.037 176.870 -0.064 0.000 1.187 34 L CA -0.810 53.994 54.840 -0.060 0.000 0.895 34 L CB 0.579 42.540 42.059 -0.164 0.000 1.147 34 L HN 0.261 nan 8.230 nan 0.000 0.483 35 P HA -0.231 nan 4.420 nan 0.000 0.217 35 P C 0.891 178.128 177.300 -0.106 0.000 1.162 35 P CA 1.643 64.727 63.100 -0.026 0.000 0.901 35 P CB 0.257 32.103 31.700 0.244 0.000 0.793 36 E N -0.893 119.286 120.200 -0.035 0.000 2.209 36 E HA -0.211 4.137 4.350 -0.003 0.000 0.196 36 E C 1.928 178.482 176.600 -0.077 0.000 0.993 36 E CA 1.060 57.437 56.400 -0.039 0.000 0.819 36 E CB -0.698 28.994 29.700 -0.012 0.000 0.745 36 E HN 0.316 nan 8.360 nan 0.000 0.477 37 E N 0.483 120.626 120.200 -0.094 0.000 2.150 37 E HA -0.096 4.252 4.350 -0.003 0.000 0.193 37 E C 1.619 178.147 176.600 -0.119 0.000 0.985 37 E CA 0.712 57.062 56.400 -0.083 0.000 0.814 37 E CB -0.179 29.483 29.700 -0.064 0.000 0.752 37 E HN 0.284 nan 8.360 nan 0.000 0.466 38 L N 0.696 121.795 121.223 -0.206 0.000 2.261 38 L HA -0.163 4.175 4.340 -0.003 0.000 0.216 38 L C 1.756 178.496 176.870 -0.217 0.000 1.114 38 L CA 0.781 55.450 54.840 -0.286 0.000 0.777 38 L CB -0.593 41.125 42.059 -0.568 0.000 0.910 38 L HN 0.175 nan 8.230 nan 0.000 0.440 39 N N 0.153 118.759 118.700 -0.156 0.000 2.443 39 N HA -0.163 4.575 4.740 -0.003 0.000 0.184 39 N C 1.668 177.136 175.510 -0.070 0.000 1.037 39 N CA 1.318 54.313 53.050 -0.092 0.000 0.896 39 N CB 0.166 38.623 38.487 -0.051 0.000 0.959 39 N HN 0.378 nan 8.380 nan 0.000 0.442 40 I N -0.257 120.270 120.570 -0.072 0.000 3.971 40 I HA 0.081 4.249 4.170 -0.003 0.000 0.303 40 I C 1.496 177.581 176.117 -0.052 0.000 1.233 40 I CA 0.763 62.033 61.300 -0.049 0.000 1.346 40 I CB 0.214 38.195 38.000 -0.032 0.000 1.273 40 I HN -0.296 nan 8.210 nan 0.000 0.448 41 K N 1.533 121.894 120.400 -0.065 0.000 2.116 41 K HA 0.333 4.651 4.320 -0.003 0.000 0.203 41 K C 0.689 177.247 176.600 -0.070 0.000 1.052 41 K CA 1.109 57.368 56.287 -0.046 0.000 0.952 41 K CB -0.170 32.316 32.500 -0.024 0.000 0.729 41 K HN 0.334 nan 8.250 nan 0.000 0.446 42 A N 1.869 124.596 122.820 -0.154 0.000 3.410 42 A HA 0.278 4.596 4.320 -0.003 0.000 0.276 42 A C -2.083 175.357 177.584 -0.241 0.000 0.995 42 A CA -0.896 51.004 52.037 -0.228 0.000 0.934 42 A CB 0.686 19.408 19.000 -0.464 0.000 1.191 42 A HN -0.106 nan 8.150 nan 0.000 0.511 43 P HA -0.227 nan 4.420 nan 0.000 0.218 43 P C 0.857 178.091 177.300 -0.110 0.000 1.146 43 P CA 1.656 64.687 63.100 -0.114 0.000 0.813 43 P CB 0.095 31.759 31.700 -0.060 0.000 0.778 44 D N 0.170 120.498 120.400 -0.119 0.000 2.144 44 D HA -0.125 4.513 4.640 -0.003 0.000 0.199 44 D C 2.041 178.255 176.300 -0.142 0.000 0.984 44 D CA 0.790 54.732 54.000 -0.096 0.000 0.834 44 D CB -1.208 39.549 40.800 -0.071 0.000 0.955 44 D HN 0.074 nan 8.370 nan 0.000 0.465 45 V N 0.779 120.534 119.914 -0.265 0.000 2.358 45 V HA -0.213 3.905 4.120 -0.003 0.000 0.246 45 V C 2.720 178.705 176.094 -0.183 0.000 1.047 45 V CA 1.314 63.416 62.300 -0.330 0.000 1.035 45 V CB -0.161 31.300 31.823 -0.604 0.000 0.658 45 V HN 0.126 nan 8.190 nan 0.000 0.452 46 V N -0.069 119.759 119.914 -0.143 0.000 2.295 46 V HA -0.230 3.888 4.120 -0.003 0.000 0.246 46 V C 2.451 178.533 176.094 -0.021 0.000 1.049 46 V CA 2.160 64.454 62.300 -0.011 0.000 1.024 46 V CB -0.838 30.955 31.823 -0.049 0.000 0.648 46 V HN 0.563 nan 8.190 nan 0.000 0.447 47 L N 0.130 121.369 121.223 0.025 0.000 2.042 47 L HA -0.182 4.156 4.340 -0.003 0.000 0.210 47 L C 2.385 179.287 176.870 0.053 0.000 1.076 47 L CA 1.965 56.862 54.840 0.095 0.000 0.749 47 L CB -0.808 41.282 42.059 0.052 0.000 0.893 47 L HN 0.231 nan 8.230 nan 0.000 0.432 48 K N -1.367 119.013 120.400 -0.034 0.000 2.026 48 K HA -0.139 4.179 4.320 -0.003 0.000 0.208 48 K C 1.923 178.460 176.600 -0.106 0.000 1.048 48 K CA 1.674 57.928 56.287 -0.055 0.000 0.929 48 K CB -0.263 32.188 32.500 -0.082 0.000 0.713 48 K HN 0.256 nan 8.250 nan 0.000 0.439 49 V N 0.953 120.741 119.914 -0.209 0.000 2.358 49 V HA -0.242 3.875 4.120 -0.003 0.000 0.246 49 V C 2.158 178.165 176.094 -0.144 0.000 1.047 49 V CA 1.655 63.771 62.300 -0.307 0.000 1.035 49 V CB -0.609 30.968 31.823 -0.410 0.000 0.658 49 V HN 0.350 nan 8.190 nan 0.000 0.452 50 H N 0.631 119.784 119.070 0.138 0.000 2.321 50 H HA -0.079 4.474 4.556 -0.004 0.000 0.300 50 H C 2.565 177.941 175.328 0.080 0.000 1.087 50 H CA 1.761 57.947 56.048 0.229 0.000 1.319 50 H CB -0.216 29.654 29.762 0.181 0.000 1.379 50 H HN 0.361 nan 8.280 nan 0.000 0.501 51 R N 0.524 121.110 120.500 0.143 0.000 2.120 51 R HA -0.102 4.236 4.340 -0.003 0.000 0.234 51 R C 2.586 178.875 176.300 -0.018 0.000 1.123 51 R CA 1.342 57.475 56.100 0.055 0.000 0.975 51 R CB -0.110 30.211 30.300 0.035 0.000 0.866 51 R HN 0.361 nan 8.270 nan 0.000 0.446 52 S N -0.386 115.241 115.700 -0.122 0.000 2.402 52 S HA -0.151 4.317 4.470 -0.003 0.000 0.229 52 S C 1.784 176.219 174.600 -0.274 0.000 1.021 52 S CA 0.817 58.876 58.200 -0.235 0.000 0.974 52 S CB -0.375 62.609 63.200 -0.360 0.000 0.800 52 S HN 0.404 nan 8.310 nan 0.000 0.484 53 Y N 0.899 121.187 120.300 -0.019 0.000 2.314 53 Y HA 0.182 4.730 4.550 -0.003 0.000 0.294 53 Y C 2.503 178.400 175.900 -0.006 0.000 1.119 53 Y CA 0.237 58.320 58.100 -0.028 0.000 1.179 53 Y CB -0.100 38.347 38.460 -0.022 0.000 1.025 53 Y HN 0.219 nan 8.280 nan 0.000 0.541 54 I N 0.630 121.285 120.570 0.142 0.000 2.286 54 I HA -0.252 3.916 4.170 -0.003 0.000 0.248 54 I C 1.705 177.846 176.117 0.039 0.000 1.115 54 I CA 1.685 63.030 61.300 0.075 0.000 1.392 54 I CB -1.031 36.999 38.000 0.051 0.000 1.065 54 I HN 0.360 nan 8.210 nan 0.000 0.418 55 E N 0.186 120.399 120.200 0.021 0.000 2.418 55 E HA -0.069 4.279 4.350 -0.003 0.000 0.197 55 E C 1.789 178.389 176.600 -0.001 0.000 1.026 55 E CA 0.545 56.945 56.400 0.000 0.000 0.862 55 E CB 0.069 29.759 29.700 -0.016 0.000 0.799 55 E HN 0.284 nan 8.360 nan 0.000 0.518 56 S N -0.886 114.825 115.700 0.018 0.000 2.556 56 S HA 0.175 4.643 4.470 -0.003 0.000 0.216 56 S C 1.198 175.818 174.600 0.033 0.000 0.970 56 S CA 0.451 58.663 58.200 0.019 0.000 0.912 56 S CB 1.007 64.231 63.200 0.041 0.000 0.790 56 S HN 0.480 nan 8.310 nan 0.000 0.504 57 G N 1.295 110.117 108.800 0.036 0.000 2.179 57 G HA2 -0.214 3.744 3.960 -0.003 0.000 0.220 57 G HA3 -0.214 3.744 3.960 -0.003 0.000 0.220 57 G C 0.099 175.019 174.900 0.034 0.000 0.990 57 G CA -0.113 45.004 45.100 0.029 0.000 0.646 57 G HN 0.427 nan 8.290 nan 0.000 0.517 58 S N 0.965 116.696 115.700 0.051 0.000 2.549 58 S HA 0.300 4.768 4.470 -0.003 0.000 0.286 58 S C 0.902 175.491 174.600 -0.018 0.000 1.314 58 S CA 0.179 58.395 58.200 0.026 0.000 1.062 58 S CB 0.994 64.218 63.200 0.040 0.000 0.865 58 S HN 0.302 nan 8.310 nan 0.000 0.498 59 D N 0.973 121.342 120.400 -0.052 0.000 2.346 59 D HA 0.103 4.741 4.640 -0.003 0.000 0.206 59 D C 0.018 176.215 176.300 -0.172 0.000 1.001 59 D CA 0.717 54.663 54.000 -0.091 0.000 0.871 59 D CB 0.383 41.132 40.800 -0.085 0.000 0.943 59 D HN 0.245 nan 8.370 nan 0.000 0.518 60 V N 1.852 121.640 119.914 -0.209 0.000 2.808 60 V HA 0.421 4.539 4.120 -0.003 0.000 0.308 60 V C -0.150 175.793 176.094 -0.251 0.000 1.099 60 V CA -1.067 61.008 62.300 -0.375 0.000 0.920 60 V CB 2.615 34.055 31.823 -0.639 0.000 1.014 60 V HN -0.036 nan 8.190 nan 0.000 0.425 61 I N 1.383 121.813 120.570 -0.233 0.000 2.892 61 I HA 0.741 4.908 4.170 -0.003 0.000 0.306 61 I C -1.081 174.979 176.117 -0.095 0.000 1.078 61 I CA -1.052 60.205 61.300 -0.072 0.000 1.032 61 I CB 2.219 40.237 38.000 0.031 0.000 1.229 61 I HN 0.390 nan 8.210 nan 0.000 0.435 62 L N 2.694 123.924 121.223 0.013 0.000 2.325 62 L HA 0.466 4.804 4.340 -0.003 0.000 0.279 62 L C 0.617 177.436 176.870 -0.084 0.000 1.054 62 L CA -0.735 54.094 54.840 -0.018 0.000 0.804 62 L CB 1.850 43.916 42.059 0.012 0.000 1.200 62 L HN 0.782 nan 8.230 nan 0.000 0.436 63 T N -1.525 112.999 114.554 -0.051 0.000 2.900 63 T HA 0.019 4.366 4.350 -0.003 0.000 0.307 63 T C 0.395 175.061 174.700 -0.058 0.000 1.065 63 T CA -0.651 61.429 62.100 -0.032 0.000 1.105 63 T CB 0.532 69.393 68.868 -0.012 0.000 0.979 63 T HN 0.519 nan 8.240 nan 0.000 0.544 64 N N 1.472 120.159 118.700 -0.022 0.000 3.254 64 N HA 0.128 4.866 4.740 -0.003 0.000 0.308 64 N C 0.669 176.204 175.510 0.041 0.000 1.281 64 N CA -0.207 52.818 53.050 -0.042 0.000 1.212 64 N CB -0.565 37.925 38.487 0.005 0.000 1.478 64 N HN 0.836 nan 8.380 nan 0.000 0.548 65 T N -2.762 111.831 114.554 0.066 0.000 3.275 65 T HA 0.086 4.434 4.350 -0.003 0.000 0.298 65 T C 1.192 175.967 174.700 0.125 0.000 0.988 65 T CA -0.542 61.605 62.100 0.078 0.000 0.936 65 T CB -1.025 67.871 68.868 0.046 0.000 1.159 65 T HN 0.209 nan 8.240 nan 0.000 0.519 66 F N 3.212 123.180 119.950 0.030 0.000 2.115 66 F HA 0.041 4.566 4.527 -0.004 0.000 0.300 66 F C 1.932 177.777 175.800 0.075 0.000 1.092 66 F CA 1.996 60.029 58.000 0.055 0.000 1.245 66 F CB -0.251 38.781 39.000 0.053 0.000 0.995 66 F HN 0.378 nan 8.300 nan 0.000 0.481 67 G N -0.892 107.941 108.800 0.055 0.000 3.605 67 G HA2 0.387 4.345 3.960 -0.003 0.000 0.277 67 G HA3 0.387 4.345 3.960 -0.003 0.000 0.277 67 G C 0.219 175.119 174.900 -0.001 0.000 1.093 67 G CA 0.226 45.302 45.100 -0.041 0.000 0.821 67 G HN 0.508 nan 8.290 nan 0.000 0.532 68 A N 1.501 124.330 122.820 0.014 0.000 3.168 68 A HA 0.579 4.897 4.320 -0.003 0.000 0.260 68 A C 0.780 178.383 177.584 0.032 0.000 1.598 68 A CA 0.041 52.094 52.037 0.027 0.000 1.285 68 A CB -0.727 18.293 19.000 0.034 0.000 1.149 68 A HN 0.403 nan 8.150 nan 0.000 0.630 69 T N -3.475 111.088 114.554 0.015 0.000 2.907 69 T HA 0.467 4.815 4.350 -0.003 0.000 0.292 69 T C 0.968 175.650 174.700 -0.031 0.000 1.043 69 T CA -0.866 61.230 62.100 -0.008 0.000 1.003 69 T CB 1.344 70.180 68.868 -0.052 0.000 1.084 69 T HN 0.373 nan 8.240 nan 0.000 0.483 70 R N 0.576 121.048 120.500 -0.047 0.000 2.113 70 R HA -0.122 4.216 4.340 -0.003 0.000 0.244 70 R C 2.297 178.567 176.300 -0.051 0.000 1.142 70 R CA 2.021 58.096 56.100 -0.043 0.000 0.953 70 R CB -0.624 29.646 30.300 -0.050 0.000 0.860 70 R HN 0.705 nan 8.270 nan 0.000 0.438 71 M N 0.200 119.747 119.600 -0.088 0.000 2.149 71 M HA -0.190 4.288 4.480 -0.003 0.000 0.261 71 M C 2.289 178.563 176.300 -0.044 0.000 1.064 71 M CA 1.611 56.862 55.300 -0.082 0.000 1.102 71 M CB -0.190 32.342 32.600 -0.113 0.000 1.369 71 M HN -0.059 nan 8.290 nan 0.000 0.408 72 K N 0.947 121.332 120.400 -0.024 0.000 2.076 72 K HA 0.024 4.342 4.320 -0.003 0.000 0.204 72 K C 1.579 178.248 176.600 0.114 0.000 1.051 72 K CA 1.079 57.386 56.287 0.033 0.000 0.949 72 K CB -0.293 32.224 32.500 0.028 0.000 0.726 72 K HN 0.248 nan 8.250 nan 0.000 0.443 73 L N 0.666 121.943 121.223 0.090 0.000 2.131 73 L HA -0.088 4.249 4.340 -0.003 0.000 0.210 73 L C 2.672 179.601 176.870 0.098 0.000 1.092 73 L CA 1.308 56.222 54.840 0.125 0.000 0.759 73 L CB -0.393 41.700 42.059 0.056 0.000 0.903 73 L HN 0.263 nan 8.230 nan 0.000 0.435 74 R N 1.032 121.550 120.500 0.029 0.000 2.152 74 R HA -0.172 4.166 4.340 -0.003 0.000 0.232 74 R C 1.886 178.164 176.300 -0.037 0.000 1.117 74 R CA 1.258 57.355 56.100 -0.006 0.000 0.981 74 R CB 0.014 30.297 30.300 -0.029 0.000 0.870 74 R HN 0.327 nan 8.270 nan 0.000 0.451 75 K N -0.806 119.545 120.400 -0.081 0.000 2.486 75 K HA -0.072 4.246 4.320 -0.003 0.000 0.194 75 K C 0.131 176.470 176.600 -0.435 0.000 1.033 75 K CA 0.820 56.954 56.287 -0.255 0.000 1.004 75 K CB 0.173 32.463 32.500 -0.351 0.000 0.798 75 K HN 0.454 nan 8.250 nan 0.000 0.495 76 H N -1.166 117.906 119.070 0.003 0.000 2.649 76 H HA 0.198 4.752 4.556 -0.004 0.000 0.258 76 H C 0.393 175.724 175.328 0.004 0.000 1.165 76 H CA 0.049 56.102 56.048 0.008 0.000 1.006 76 H CB 1.196 30.967 29.762 0.015 0.000 1.743 76 H HN 0.230 nan 8.280 nan 0.000 0.609 77 G N 1.411 110.251 108.800 0.067 0.000 2.323 77 G HA2 -0.282 3.676 3.960 -0.003 0.000 0.292 77 G HA3 -0.282 3.676 3.960 -0.003 0.000 0.292 77 G C 0.311 175.241 174.900 0.049 0.000 1.040 77 G CA 0.662 45.787 45.100 0.043 0.000 0.942 77 G HN 0.501 nan 8.290 nan 0.000 0.506 78 L N -1.116 120.142 121.223 0.058 0.000 3.298 78 L HA 0.301 4.639 4.340 -0.003 0.000 0.296 78 L C 1.901 178.788 176.870 0.028 0.000 1.237 78 L CA 0.343 55.209 54.840 0.042 0.000 1.038 78 L CB 0.428 42.516 42.059 0.048 0.000 1.423 78 L HN 0.386 nan 8.230 nan 0.000 0.605 79 E N 1.589 121.803 120.200 0.022 0.000 2.171 79 E HA -0.271 4.077 4.350 -0.003 0.000 0.197 79 E C 1.240 177.842 176.600 0.004 0.000 0.997 79 E CA 1.850 58.255 56.400 0.009 0.000 0.810 79 E CB 0.232 29.930 29.700 -0.002 0.000 0.738 79 E HN 0.582 nan 8.360 nan 0.000 0.467 80 D N -0.560 119.843 120.400 0.005 0.000 2.349 80 D HA -0.091 4.547 4.640 -0.003 0.000 0.224 80 D C 0.908 177.210 176.300 0.003 0.000 1.029 80 D CA 0.278 54.279 54.000 0.002 0.000 0.879 80 D CB 0.180 40.980 40.800 0.002 0.000 0.906 80 D HN 0.026 nan 8.370 nan 0.000 0.528 81 K N 0.530 120.933 120.400 0.006 0.000 2.358 81 K HA 0.135 4.453 4.320 -0.003 0.000 0.200 81 K C 1.799 178.401 176.600 0.004 0.000 1.030 81 K CA -0.429 55.860 56.287 0.004 0.000 1.097 81 K CB 0.377 32.879 32.500 0.003 0.000 0.862 81 K HN 0.164 nan 8.250 nan 0.000 0.534 82 L N 1.568 122.794 121.223 0.006 0.000 1.997 82 L HA -0.292 4.046 4.340 -0.003 0.000 0.216 82 L C 1.517 178.391 176.870 0.007 0.000 1.074 82 L CA 2.285 57.129 54.840 0.007 0.000 0.763 82 L CB -0.397 41.665 42.059 0.005 0.000 0.890 82 L HN 0.210 nan 8.230 nan 0.000 0.434 83 D N -0.637 119.767 120.400 0.006 0.000 2.097 83 D HA -0.135 4.503 4.640 -0.003 0.000 0.195 83 D C -0.742 175.560 176.300 0.004 0.000 0.989 83 D CA 1.703 55.707 54.000 0.006 0.000 0.827 83 D CB -0.416 40.387 40.800 0.005 0.000 0.966 83 D HN 0.332 nan 8.370 nan 0.000 0.456 84 P HA -0.070 nan 4.420 nan 0.000 0.218 84 P C 1.714 179.012 177.300 -0.003 0.000 1.152 84 P CA 0.866 63.965 63.100 -0.001 0.000 0.826 84 P CB 0.032 31.730 31.700 -0.003 0.000 0.790 85 I N -0.350 120.218 120.570 -0.003 0.000 2.163 85 I HA -0.212 3.956 4.170 -0.003 0.000 0.243 85 I C 2.462 178.580 176.117 0.002 0.000 1.085 85 I CA 1.461 62.758 61.300 -0.005 0.000 1.347 85 I CB -0.525 37.474 38.000 -0.003 0.000 1.044 85 I HN -0.179 nan 8.210 nan 0.000 0.408 86 V N 0.322 120.240 119.914 0.007 0.000 2.407 86 V HA -0.176 3.942 4.120 -0.003 0.000 0.245 86 V C 2.462 178.561 176.094 0.008 0.000 1.041 86 V CA 1.534 63.841 62.300 0.011 0.000 1.040 86 V CB -0.655 31.178 31.823 0.016 0.000 0.671 86 V HN 0.332 nan 8.190 nan 0.000 0.455 87 R N 0.165 120.668 120.500 0.005 0.000 2.075 87 R HA -0.108 4.229 4.340 -0.003 0.000 0.232 87 R C 2.290 178.591 176.300 0.002 0.000 1.126 87 R CA 1.525 57.627 56.100 0.003 0.000 0.963 87 R CB -0.342 29.960 30.300 0.003 0.000 0.858 87 R HN 0.492 nan 8.270 nan 0.000 0.435 88 N N 0.936 119.637 118.700 0.001 0.000 2.058 88 N HA -0.143 4.594 4.740 -0.003 0.000 0.191 88 N C 1.712 177.227 175.510 0.008 0.000 1.037 88 N CA 1.646 54.696 53.050 -0.000 0.000 0.848 88 N CB -0.595 37.887 38.487 -0.007 0.000 1.021 88 N HN 0.183 nan 8.380 nan 0.000 0.422 89 A N 0.784 123.612 122.820 0.013 0.000 1.903 89 A HA -0.183 4.135 4.320 -0.003 0.000 0.219 89 A C 2.511 180.108 177.584 0.022 0.000 1.191 89 A CA 2.071 54.128 52.037 0.033 0.000 0.638 89 A CB -1.056 17.961 19.000 0.028 0.000 0.823 89 A HN 0.137 nan 8.150 nan 0.000 0.451 90 V N -0.255 119.661 119.914 0.002 0.000 2.295 90 V HA -0.278 3.840 4.120 -0.003 0.000 0.246 90 V C 2.628 178.707 176.094 -0.026 0.000 1.049 90 V CA 2.294 64.584 62.300 -0.017 0.000 1.024 90 V CB -0.873 30.945 31.823 -0.009 0.000 0.648 90 V HN 0.548 nan 8.190 nan 0.000 0.447 91 R N -0.156 120.337 120.500 -0.011 0.000 2.083 91 R HA -0.120 4.218 4.340 -0.003 0.000 0.237 91 R C 2.260 178.553 176.300 -0.011 0.000 1.137 91 R CA 1.824 57.917 56.100 -0.012 0.000 0.951 91 R CB -0.504 29.793 30.300 -0.004 0.000 0.851 91 R HN 0.436 nan 8.270 nan 0.000 0.434 92 I N 0.594 121.169 120.570 0.009 0.000 2.226 92 I HA -0.274 3.894 4.170 -0.003 0.000 0.245 92 I C 2.609 178.728 176.117 0.003 0.000 1.100 92 I CA 1.349 62.674 61.300 0.041 0.000 1.374 92 I CB -0.435 37.625 38.000 0.100 0.000 1.057 92 I HN 0.223 nan 8.210 nan 0.000 0.413 93 A N 0.678 123.431 122.820 -0.111 0.000 1.930 93 A HA -0.216 4.102 4.320 -0.003 0.000 0.217 93 A C 2.349 179.802 177.584 -0.218 0.000 1.175 93 A CA 1.632 53.424 52.037 -0.408 0.000 0.627 93 A CB -0.506 18.211 19.000 -0.471 0.000 0.815 93 A HN 0.292 nan 8.150 nan 0.000 0.443 94 R N -0.163 120.266 120.500 -0.117 0.000 2.096 94 R HA -0.066 4.272 4.340 -0.003 0.000 0.235 94 R C 2.318 178.584 176.300 -0.056 0.000 1.127 94 R CA 1.738 57.791 56.100 -0.077 0.000 0.968 94 R CB -0.398 29.874 30.300 -0.046 0.000 0.861 94 R HN 0.506 nan 8.270 nan 0.000 0.440 95 R N -0.487 119.990 120.500 -0.040 0.000 2.092 95 R HA -0.044 4.294 4.340 -0.003 0.000 0.231 95 R C 1.893 178.183 176.300 -0.016 0.000 1.119 95 R CA 1.435 57.524 56.100 -0.019 0.000 0.970 95 R CB -0.248 30.050 30.300 -0.003 0.000 0.864 95 R HN 0.334 nan 8.270 nan 0.000 0.440 96 A N 0.437 123.245 122.820 -0.021 0.000 1.929 96 A HA -0.001 4.317 4.320 -0.003 0.000 0.216 96 A C 2.240 179.811 177.584 -0.022 0.000 1.176 96 A CA 1.349 53.386 52.037 0.001 0.000 0.628 96 A CB -0.429 18.603 19.000 0.052 0.000 0.816 96 A HN 0.470 nan 8.150 nan 0.000 0.444 97 A N -1.204 121.579 122.820 -0.062 0.000 1.930 97 A HA 0.341 4.659 4.320 -0.003 0.000 0.217 97 A C 2.236 179.792 177.584 -0.045 0.000 1.175 97 A CA 1.789 53.787 52.037 -0.064 0.000 0.627 97 A CB -1.247 17.694 19.000 -0.099 0.000 0.815 97 A HN 1.887 nan 8.150 nan 0.000 0.443 98 G N -0.540 108.238 108.800 -0.037 0.000 2.602 98 G HA2 -0.369 3.589 3.960 -0.003 0.000 0.310 98 G HA3 -0.369 3.589 3.960 -0.003 0.000 0.310 98 G C 0.692 175.572 174.900 -0.034 0.000 1.183 98 G CA 0.545 45.628 45.100 -0.029 0.000 0.979 98 G HN 0.402 nan 8.290 nan 0.000 0.545 99 E N 1.537 121.717 120.200 -0.033 0.000 2.442 99 E HA 0.080 4.428 4.350 -0.003 0.000 0.195 99 E C 1.115 177.685 176.600 -0.050 0.000 1.030 99 E CA 0.423 56.801 56.400 -0.036 0.000 0.869 99 E CB 0.069 29.752 29.700 -0.029 0.000 0.857 99 E HN 0.387 nan 8.360 nan 0.000 0.505 100 K N 0.874 121.238 120.400 -0.060 0.000 2.149 100 K HA 0.239 4.557 4.320 -0.003 0.000 0.245 100 K C 0.775 177.306 176.600 -0.116 0.000 1.024 100 K CA -0.311 55.924 56.287 -0.087 0.000 0.899 100 K CB 0.638 33.089 32.500 -0.083 0.000 1.038 100 K HN -0.014 nan 8.250 nan 0.000 0.496 101 L N 0.927 122.044 121.223 -0.177 0.000 2.397 101 L HA 0.225 4.563 4.340 -0.003 0.000 0.271 101 L C -0.009 176.694 176.870 -0.279 0.000 1.148 101 L CA -0.771 53.933 54.840 -0.226 0.000 0.825 101 L CB 0.705 42.550 42.059 -0.357 0.000 1.117 101 L HN 0.075 nan 8.230 nan 0.000 0.456 102 V N 3.663 123.479 119.914 -0.162 0.000 2.407 102 V HA 0.402 4.520 4.120 -0.003 0.000 0.291 102 V C -0.288 175.861 176.094 0.092 0.000 1.018 102 V CA -0.304 61.926 62.300 -0.117 0.000 0.842 102 V CB 1.392 33.166 31.823 -0.082 0.000 0.996 102 V HN 0.441 nan 8.190 nan 0.000 0.426 103 F N 2.267 122.171 119.950 -0.077 0.000 2.421 103 F HA 0.591 5.116 4.527 -0.003 0.000 0.337 103 F C 1.157 176.905 175.800 -0.086 0.000 1.105 103 F CA -1.019 56.938 58.000 -0.072 0.000 1.049 103 F CB 1.873 40.835 39.000 -0.063 0.000 1.139 103 F HN 0.595 nan 8.300 nan 0.000 0.479 104 G N 1.963 110.813 108.800 0.083 0.000 2.354 104 G HA2 0.126 4.084 3.960 -0.003 0.000 0.266 104 G HA3 0.126 4.084 3.960 -0.003 0.000 0.266 104 G C -1.160 173.705 174.900 -0.059 0.000 1.242 104 G CA -0.256 44.837 45.100 -0.011 0.000 0.923 104 G HN 0.608 nan 8.290 nan 0.000 0.476 105 D N 1.914 122.305 120.400 -0.014 0.000 2.274 105 D HA 0.426 5.064 4.640 -0.003 0.000 0.239 105 D C -0.061 176.253 176.300 0.025 0.000 1.104 105 D CA -0.335 53.673 54.000 0.013 0.000 0.840 105 D CB 0.683 41.531 40.800 0.079 0.000 1.100 105 D HN 0.213 nan 8.370 nan 0.000 0.477 106 I N 3.303 123.867 120.570 -0.011 0.000 2.478 106 I HA 0.475 4.643 4.170 -0.003 0.000 0.287 106 I C 0.766 176.979 176.117 0.161 0.000 1.042 106 I CA -0.898 60.444 61.300 0.071 0.000 1.067 106 I CB 2.126 40.202 38.000 0.126 0.000 1.233 106 I HN 0.396 nan 8.210 nan 0.000 0.431 107 G N 6.148 114.779 108.800 -0.281 0.000 2.613 107 G HA2 0.697 4.655 3.960 -0.003 0.000 0.303 107 G HA3 0.697 4.655 3.960 -0.003 0.000 0.303 107 G C -2.793 171.785 174.900 -0.537 0.000 1.312 107 G CA -1.325 43.341 45.100 -0.724 0.000 1.036 107 G HN 0.292 nan 8.290 nan 0.000 0.513 108 P HA 0.132 nan 4.420 nan 0.000 0.275 108 P C 0.813 177.947 177.300 -0.278 0.000 1.266 108 P CA 0.169 62.806 63.100 -0.771 0.000 0.793 108 P CB 0.923 32.007 31.700 -1.026 0.000 1.074 109 T N -5.140 109.353 114.554 -0.102 0.000 3.067 109 T HA 0.221 4.569 4.350 -0.003 0.000 0.257 109 T C 1.398 176.087 174.700 -0.018 0.000 1.105 109 T CA 0.836 62.917 62.100 -0.032 0.000 1.104 109 T CB -1.012 67.888 68.868 0.054 0.000 0.925 109 T HN 0.698 nan 8.240 nan 0.000 0.498 110 G N 1.029 109.809 108.800 -0.034 0.000 2.176 110 G HA2 -0.192 3.766 3.960 -0.003 0.000 0.253 110 G HA3 -0.192 3.766 3.960 -0.003 0.000 0.253 110 G C -0.208 174.705 174.900 0.022 0.000 0.979 110 G CA -0.020 45.076 45.100 -0.007 0.000 0.641 110 G HN 0.578 nan 8.290 nan 0.000 0.530 111 E N 0.443 120.687 120.200 0.074 0.000 2.151 111 E HA 0.575 4.923 4.350 -0.003 0.000 0.275 111 E C 0.610 177.334 176.600 0.206 0.000 0.936 111 E CA -0.556 55.914 56.400 0.117 0.000 0.777 111 E CB 1.530 31.304 29.700 0.123 0.000 1.108 111 E HN 0.395 nan 8.360 nan 0.000 0.401 112 L N 4.741 126.037 121.223 0.121 0.000 2.436 112 L HA 0.267 4.605 4.340 -0.003 0.000 0.265 112 L C -1.845 175.142 176.870 0.195 0.000 1.168 112 L CA -1.684 53.220 54.840 0.106 0.000 0.815 112 L CB 0.353 42.408 42.059 -0.006 0.000 1.109 112 L HN 0.208 nan 8.230 nan 0.000 0.462 113 P HA -0.049 nan 4.420 nan 0.000 0.275 113 P C -0.959 176.343 177.300 0.003 0.000 1.228 113 P CA -0.244 63.010 63.100 0.255 0.000 0.786 113 P CB 0.433 32.266 31.700 0.222 0.000 0.927 114 Y N 5.816 126.089 120.300 -0.045 0.000 2.702 114 Y HA -0.003 4.545 4.550 -0.003 0.000 0.336 114 Y C -1.112 174.708 175.900 -0.133 0.000 1.235 114 Y CA -0.735 57.320 58.100 -0.075 0.000 1.492 114 Y CB 0.348 38.787 38.460 -0.034 0.000 1.308 114 Y HN 0.336 nan 8.280 nan 0.000 0.589 115 P HA -0.007 nan 4.420 nan 0.000 0.255 115 P C 0.817 177.849 177.300 -0.447 0.000 1.248 115 P CA 0.764 63.358 63.100 -0.844 0.000 0.807 115 P CB 0.254 31.555 31.700 -0.666 0.000 1.150 116 L N -1.320 119.704 121.223 -0.331 0.000 2.095 116 L HA 0.119 4.457 4.340 -0.003 0.000 0.204 116 L C 1.756 178.537 176.870 -0.148 0.000 1.080 116 L CA 1.294 56.008 54.840 -0.210 0.000 0.759 116 L CB -0.936 41.000 42.059 -0.206 0.000 0.914 116 L HN 0.069 nan 8.230 nan 0.000 0.439 117 G N -1.204 107.522 108.800 -0.123 0.000 3.119 117 G HA2 0.316 4.273 3.960 -0.003 0.000 0.206 117 G HA3 0.316 4.273 3.960 -0.003 0.000 0.206 117 G C 0.377 175.274 174.900 -0.005 0.000 1.313 117 G CA 0.440 45.513 45.100 -0.045 0.000 1.010 117 G HN 0.109 nan 8.290 nan 0.000 0.578 118 S N -1.547 114.178 115.700 0.042 0.000 2.559 118 S HA 0.234 4.702 4.470 -0.003 0.000 0.226 118 S C 0.409 175.043 174.600 0.057 0.000 1.000 118 S CA -0.058 58.219 58.200 0.129 0.000 0.948 118 S CB 0.271 63.504 63.200 0.055 0.000 0.870 118 S HN 0.382 nan 8.310 nan 0.000 0.497 119 T N 3.360 117.884 114.554 -0.050 0.000 2.817 119 T HA 0.530 4.878 4.350 -0.003 0.000 0.293 119 T C -0.184 174.388 174.700 -0.213 0.000 0.964 119 T CA -0.400 61.522 62.100 -0.298 0.000 1.085 119 T CB 0.980 69.374 68.868 -0.789 0.000 0.921 119 T HN 0.257 nan 8.240 nan 0.000 0.502 120 L N 2.565 123.656 121.223 -0.221 0.000 2.379 120 L HA 0.404 4.742 4.340 -0.003 0.000 0.269 120 L C 1.536 178.422 176.870 0.026 0.000 1.084 120 L CA -0.823 53.986 54.840 -0.051 0.000 0.802 120 L CB 0.582 42.593 42.059 -0.079 0.000 1.175 120 L HN 0.635 nan 8.230 nan 0.000 0.448 121 F N 1.312 121.332 119.950 0.116 0.000 2.087 121 F HA -0.311 4.214 4.527 -0.003 0.000 0.299 121 F C 2.138 178.059 175.800 0.201 0.000 1.100 121 F CA 2.108 60.266 58.000 0.264 0.000 1.226 121 F CB 0.158 39.270 39.000 0.187 0.000 0.983 121 F HN 0.599 nan 8.300 nan 0.000 0.479 122 E N 0.291 120.627 120.200 0.227 0.000 2.118 122 E HA -0.251 4.097 4.350 -0.003 0.000 0.195 122 E C 2.155 178.751 176.600 -0.006 0.000 0.992 122 E CA 1.564 58.016 56.400 0.087 0.000 0.804 122 E CB -0.355 29.387 29.700 0.071 0.000 0.741 122 E HN 0.681 nan 8.360 nan 0.000 0.458 123 E N -0.985 119.157 120.200 -0.098 0.000 2.107 123 E HA -0.129 4.219 4.350 -0.003 0.000 0.191 123 E C 1.696 178.194 176.600 -0.169 0.000 0.982 123 E CA 0.569 56.872 56.400 -0.163 0.000 0.809 123 E CB -0.138 29.398 29.700 -0.273 0.000 0.756 123 E HN 0.306 nan 8.360 nan 0.000 0.459 124 F N -0.323 119.550 119.950 -0.129 0.000 2.102 124 F HA -0.228 4.297 4.527 -0.004 0.000 0.298 124 F C 2.322 178.028 175.800 -0.156 0.000 1.105 124 F CA 1.185 59.073 58.000 -0.187 0.000 1.239 124 F CB -0.369 38.595 39.000 -0.059 0.000 0.991 124 F HN 0.161 nan 8.300 nan 0.000 0.474 125 Y N 1.291 121.522 120.300 -0.114 0.000 2.081 125 Y HA -0.347 4.201 4.550 -0.004 0.000 0.280 125 Y C 2.476 178.370 175.900 -0.009 0.000 1.163 125 Y CA 2.192 60.224 58.100 -0.112 0.000 1.135 125 Y CB -0.566 37.736 38.460 -0.264 0.000 0.970 125 Y HN 0.056 nan 8.280 nan 0.000 0.498 126 E N 0.438 120.759 120.200 0.202 0.000 2.110 126 E HA -0.244 4.104 4.350 -0.003 0.000 0.193 126 E C 1.942 178.531 176.600 -0.020 0.000 0.988 126 E CA 1.685 58.151 56.400 0.111 0.000 0.804 126 E CB -0.623 29.128 29.700 0.084 0.000 0.745 126 E HN 0.569 nan 8.360 nan 0.000 0.458 127 N N -0.758 117.876 118.700 -0.110 0.000 2.043 127 N HA -0.164 4.573 4.740 -0.003 0.000 0.193 127 N C 1.564 176.946 175.510 -0.214 0.000 1.037 127 N CA 1.896 54.811 53.050 -0.226 0.000 0.851 127 N CB -0.428 37.816 38.487 -0.405 0.000 1.027 127 N HN 0.251 nan 8.380 nan 0.000 0.422 128 F N 0.152 120.102 119.950 0.001 0.000 2.259 128 F HA 0.085 4.610 4.527 -0.004 0.000 0.298 128 F C 2.662 178.447 175.800 -0.025 0.000 1.088 128 F CA 0.431 58.438 58.000 0.013 0.000 1.358 128 F CB -0.181 38.792 39.000 -0.045 0.000 1.040 128 F HN 0.040 nan 8.300 nan 0.000 0.505 129 R N 1.023 121.540 120.500 0.029 0.000 2.091 129 R HA -0.199 4.139 4.340 -0.003 0.000 0.238 129 R C 1.914 178.229 176.300 0.026 0.000 1.136 129 R CA 1.997 58.076 56.100 -0.036 0.000 0.959 129 R CB -0.257 29.983 30.300 -0.099 0.000 0.856 129 R HN 0.326 nan 8.270 nan 0.000 0.437 130 E N -0.965 119.250 120.200 0.026 0.000 2.077 130 E HA -0.137 4.211 4.350 -0.003 0.000 0.193 130 E C 1.912 178.536 176.600 0.040 0.000 0.989 130 E CA 1.803 58.219 56.400 0.026 0.000 0.800 130 E CB -0.007 29.699 29.700 0.010 0.000 0.746 130 E HN 0.350 nan 8.360 nan 0.000 0.452 131 T N 0.672 115.265 114.554 0.065 0.000 2.737 131 T HA -0.113 4.235 4.350 -0.003 0.000 0.265 131 T C 2.093 176.835 174.700 0.070 0.000 1.038 131 T CA 0.968 63.114 62.100 0.076 0.000 1.144 131 T CB -0.168 68.773 68.868 0.122 0.000 0.866 131 T HN -0.032 nan 8.240 nan 0.000 0.434 132 V N 1.511 121.481 119.914 0.094 0.000 2.332 132 V HA -0.214 3.904 4.120 -0.003 0.000 0.248 132 V C 2.483 178.597 176.094 0.033 0.000 1.055 132 V CA 1.728 64.063 62.300 0.059 0.000 1.038 132 V CB -0.630 31.241 31.823 0.081 0.000 0.651 132 V HN 0.542 nan 8.190 nan 0.000 0.450 133 E N -0.110 120.110 120.200 0.034 0.000 2.065 133 E HA -0.258 4.090 4.350 -0.003 0.000 0.201 133 E C 2.141 178.753 176.600 0.021 0.000 1.016 133 E CA 1.993 58.408 56.400 0.026 0.000 0.818 133 E CB -0.257 29.459 29.700 0.026 0.000 0.749 133 E HN 0.591 nan 8.360 nan 0.000 0.453 134 I N 0.353 120.936 120.570 0.022 0.000 2.179 134 I HA -0.312 3.856 4.170 -0.003 0.000 0.242 134 I C 2.543 178.668 176.117 0.013 0.000 1.088 134 I CA 1.087 62.397 61.300 0.017 0.000 1.357 134 I CB -0.273 37.737 38.000 0.017 0.000 1.051 134 I HN 0.179 nan 8.210 nan 0.000 0.409 135 M N -0.017 119.590 119.600 0.012 0.000 2.086 135 M HA -0.179 4.299 4.480 -0.003 0.000 0.261 135 M C 2.431 178.734 176.300 0.005 0.000 1.067 135 M CA 1.572 56.875 55.300 0.005 0.000 1.116 135 M CB -0.422 32.174 32.600 -0.006 0.000 1.348 135 M HN 0.088 nan 8.290 nan 0.000 0.407 136 V N 0.373 120.291 119.914 0.007 0.000 2.407 136 V HA -0.244 3.874 4.120 -0.003 0.000 0.248 136 V C 2.028 178.128 176.094 0.012 0.000 1.055 136 V CA 1.852 64.157 62.300 0.010 0.000 1.049 136 V CB -0.697 31.134 31.823 0.013 0.000 0.662 136 V HN 0.479 nan 8.190 nan 0.000 0.455 137 E N -0.351 119.856 120.200 0.012 0.000 2.106 137 E HA -0.180 4.168 4.350 -0.003 0.000 0.192 137 E C 2.041 178.646 176.600 0.008 0.000 0.984 137 E CA 0.952 57.358 56.400 0.011 0.000 0.806 137 E CB -0.038 29.668 29.700 0.011 0.000 0.750 137 E HN 0.536 nan 8.360 nan 0.000 0.458 138 E N -0.367 119.837 120.200 0.007 0.000 2.502 138 E HA 0.022 4.370 4.350 -0.003 0.000 0.194 138 E C 0.564 177.166 176.600 0.003 0.000 1.062 138 E CA 0.522 56.924 56.400 0.004 0.000 0.867 138 E CB 0.646 30.347 29.700 0.002 0.000 0.888 138 E HN 0.318 nan 8.360 nan 0.000 0.510 139 G N 1.683 110.487 108.800 0.007 0.000 2.545 139 G HA2 -0.227 3.731 3.960 -0.003 0.000 0.279 139 G HA3 -0.227 3.731 3.960 -0.003 0.000 0.279 139 G C 0.326 175.234 174.900 0.014 0.000 1.131 139 G CA 0.267 45.373 45.100 0.009 0.000 1.100 139 G HN 0.195 nan 8.290 nan 0.000 0.525 140 V N -2.406 117.521 119.914 0.021 0.000 2.863 140 V HA 0.705 4.822 4.120 -0.003 0.000 0.307 140 V C 0.871 177.006 176.094 0.068 0.000 1.061 140 V CA -0.168 62.157 62.300 0.043 0.000 1.024 140 V CB 1.766 33.614 31.823 0.041 0.000 1.049 140 V HN 0.152 nan 8.190 nan 0.000 0.471 141 D N 1.623 122.103 120.400 0.133 0.000 2.339 141 D HA 0.384 5.022 4.640 -0.003 0.000 0.217 141 D C 0.668 177.084 176.300 0.193 0.000 1.050 141 D CA 1.319 55.419 54.000 0.167 0.000 0.856 141 D CB 0.966 41.871 40.800 0.176 0.000 0.922 141 D HN 1.041 nan 8.370 nan 0.000 0.518 142 G N 0.154 109.016 108.800 0.103 0.000 2.338 142 G HA2 0.343 4.301 3.960 -0.003 0.000 0.295 142 G HA3 0.343 4.301 3.960 -0.003 0.000 0.295 142 G C -1.867 172.885 174.900 -0.247 0.000 1.461 142 G CA -0.745 44.225 45.100 -0.217 0.000 0.817 142 G HN -0.047 nan 8.290 nan 0.000 0.556 143 I N 0.917 121.276 120.570 -0.351 0.000 2.498 143 I HA 0.541 4.709 4.170 -0.003 0.000 0.290 143 I C -0.675 175.138 176.117 -0.506 0.000 1.032 143 I CA -0.672 60.395 61.300 -0.389 0.000 1.073 143 I CB 1.744 39.500 38.000 -0.407 0.000 1.251 143 I HN 0.584 nan 8.210 nan 0.000 0.426 144 I N 5.837 126.119 120.570 -0.480 0.000 2.418 144 I HA 0.420 4.588 4.170 -0.003 0.000 0.287 144 I C -1.354 174.468 176.117 -0.491 0.000 1.008 144 I CA -0.543 60.505 61.300 -0.420 0.000 1.104 144 I CB 1.481 39.357 38.000 -0.208 0.000 1.264 144 I HN 0.318 nan 8.210 nan 0.000 0.438 145 F N 6.713 126.539 119.950 -0.206 0.000 2.368 145 F HA 0.365 4.890 4.527 -0.003 0.000 0.362 145 F C 0.598 176.397 175.800 -0.001 0.000 1.137 145 F CA -0.362 57.535 58.000 -0.172 0.000 1.161 145 F CB 0.628 39.223 39.000 -0.676 0.000 1.265 145 F HN 0.410 nan 8.300 nan 0.000 0.530 146 E N 1.050 121.455 120.200 0.340 0.000 2.277 146 E HA 0.256 4.604 4.350 -0.003 0.000 0.274 146 E C 0.205 177.131 176.600 0.545 0.000 1.022 146 E CA -0.295 56.328 56.400 0.372 0.000 0.853 146 E CB 1.270 31.189 29.700 0.364 0.000 1.086 146 E HN 0.667 nan 8.360 nan 0.000 0.397 147 T N 0.772 115.565 114.554 0.399 0.000 4.096 147 T HA -0.235 4.113 4.350 -0.003 0.000 0.343 147 T C -0.174 174.589 174.700 0.105 0.000 0.756 147 T CA 0.501 62.750 62.100 0.247 0.000 1.914 147 T CB -1.798 67.264 68.868 0.323 0.000 1.873 147 T HN 0.285 nan 8.240 nan 0.000 0.850 148 F N 1.107 121.012 119.950 -0.074 0.000 2.429 148 F HA 0.465 4.990 4.527 -0.004 0.000 0.348 148 F C 1.589 177.235 175.800 -0.256 0.000 1.109 148 F CA -0.319 57.580 58.000 -0.168 0.000 1.232 148 F CB 1.413 40.268 39.000 -0.241 0.000 1.157 148 F HN 0.037 nan 8.300 nan 0.000 0.564 149 S N 0.129 115.754 115.700 -0.125 0.000 2.512 149 S HA 0.035 4.503 4.470 -0.003 0.000 0.216 149 S C -0.415 174.126 174.600 -0.099 0.000 1.006 149 S CA -0.156 57.954 58.200 -0.149 0.000 0.915 149 S CB -0.018 63.115 63.200 -0.111 0.000 0.824 149 S HN 0.698 nan 8.310 nan 0.000 0.497 150 D N 0.509 120.888 120.400 -0.035 0.000 2.787 150 D HA 0.348 4.986 4.640 -0.003 0.000 0.246 150 D C 1.119 177.466 176.300 0.079 0.000 1.150 150 D CA -0.590 53.431 54.000 0.035 0.000 0.864 150 D CB 1.049 41.878 40.800 0.049 0.000 1.481 150 D HN 0.109 nan 8.370 nan 0.000 0.509 151 I N 1.486 122.131 120.570 0.124 0.000 2.493 151 I HA -0.012 4.156 4.170 -0.003 0.000 0.254 151 I C 1.490 177.779 176.117 0.286 0.000 1.160 151 I CA 0.462 61.908 61.300 0.242 0.000 1.445 151 I CB -0.207 37.996 38.000 0.339 0.000 1.086 151 I HN 0.361 nan 8.210 nan 0.000 0.433 152 L N 1.621 122.988 121.223 0.240 0.000 2.027 152 L HA -0.139 4.199 4.340 -0.003 0.000 0.206 152 L C 2.591 179.570 176.870 0.182 0.000 1.074 152 L CA 1.952 56.959 54.840 0.279 0.000 0.745 152 L CB -0.865 41.419 42.059 0.376 0.000 0.898 152 L HN 0.382 nan 8.230 nan 0.000 0.433 153 E N -0.919 119.251 120.200 -0.051 0.000 2.110 153 E HA -0.259 4.088 4.350 -0.003 0.000 0.193 153 E C 2.158 178.705 176.600 -0.089 0.000 0.988 153 E CA 1.358 57.551 56.400 -0.346 0.000 0.804 153 E CB -0.161 29.228 29.700 -0.519 0.000 0.745 153 E HN 0.420 nan 8.360 nan 0.000 0.458 154 L N 1.449 122.652 121.223 -0.034 0.000 2.109 154 L HA -0.098 4.239 4.340 -0.003 0.000 0.207 154 L C 2.249 179.020 176.870 -0.166 0.000 1.086 154 L CA 1.815 56.389 54.840 -0.443 0.000 0.760 154 L CB -0.410 41.392 42.059 -0.429 0.000 0.910 154 L HN -0.026 nan 8.230 nan 0.000 0.437 155 K N -0.532 120.006 120.400 0.230 0.000 2.057 155 K HA -0.142 4.176 4.320 -0.003 0.000 0.207 155 K C 1.965 178.696 176.600 0.218 0.000 1.049 155 K CA 1.280 57.721 56.287 0.256 0.000 0.931 155 K CB -0.195 32.455 32.500 0.250 0.000 0.714 155 K HN 0.412 nan 8.250 nan 0.000 0.440 156 A N 1.140 124.067 122.820 0.178 0.000 1.902 156 A HA -0.087 4.231 4.320 -0.003 0.000 0.217 156 A C 2.350 179.852 177.584 -0.137 0.000 1.181 156 A CA 1.802 53.812 52.037 -0.044 0.000 0.623 156 A CB -0.846 17.973 19.000 -0.301 0.000 0.818 156 A HN 0.492 nan 8.150 nan 0.000 0.443 157 A N 0.033 122.551 122.820 -0.502 0.000 1.865 157 A HA -0.065 4.253 4.320 -0.003 0.000 0.217 157 A C 2.371 179.395 177.584 -0.934 0.000 1.191 157 A CA 2.625 53.931 52.037 -1.219 0.000 0.623 157 A CB -1.370 15.989 19.000 -2.736 0.000 0.826 157 A HN 1.168 nan 8.150 nan 0.000 0.444 158 V N -1.943 117.566 119.914 -0.675 0.000 2.427 158 V HA -0.165 3.953 4.120 -0.003 0.000 0.248 158 V C 2.311 178.378 176.094 -0.044 0.000 1.051 158 V CA 1.876 64.045 62.300 -0.218 0.000 1.048 158 V CB -1.026 30.786 31.823 -0.019 0.000 0.666 158 V HN 0.442 nan 8.190 nan 0.000 0.456 159 L N 0.719 121.962 121.223 0.033 0.000 2.056 159 L HA -0.011 4.327 4.340 -0.003 0.000 0.207 159 L C 3.070 179.985 176.870 0.075 0.000 1.078 159 L CA 1.593 56.545 54.840 0.188 0.000 0.749 159 L CB -0.913 41.440 42.059 0.489 0.000 0.901 159 L HN 0.417 nan 8.230 nan 0.000 0.433 160 A N 0.156 122.806 122.820 -0.283 0.000 1.902 160 A HA -0.190 4.128 4.320 -0.003 0.000 0.217 160 A C 2.533 179.990 177.584 -0.211 0.000 1.181 160 A CA 1.824 53.438 52.037 -0.705 0.000 0.623 160 A CB -0.697 17.816 19.000 -0.811 0.000 0.818 160 A HN 0.405 nan 8.150 nan 0.000 0.443 161 A N -0.535 122.254 122.820 -0.052 0.000 1.877 161 A HA -0.142 4.176 4.320 -0.003 0.000 0.216 161 A C 2.193 179.796 177.584 0.032 0.000 1.186 161 A CA 2.067 54.139 52.037 0.060 0.000 0.620 161 A CB -0.434 18.698 19.000 0.219 0.000 0.822 161 A HN 0.393 nan 8.150 nan 0.000 0.443 162 R N 0.046 120.565 120.500 0.031 0.000 2.120 162 R HA -0.079 4.259 4.340 -0.003 0.000 0.234 162 R C 1.819 178.141 176.300 0.036 0.000 1.123 162 R CA 1.851 57.966 56.100 0.025 0.000 0.975 162 R CB -0.640 29.671 30.300 0.017 0.000 0.866 162 R HN 0.554 nan 8.270 nan 0.000 0.446 163 E N -0.895 119.341 120.200 0.060 0.000 2.106 163 E HA -0.069 4.279 4.350 -0.003 0.000 0.192 163 E C 1.791 178.429 176.600 0.063 0.000 0.984 163 E CA 1.131 57.587 56.400 0.094 0.000 0.806 163 E CB 0.007 29.825 29.700 0.197 0.000 0.750 163 E HN 0.111 nan 8.360 nan 0.000 0.458 164 V N -0.715 119.221 119.914 0.036 0.000 2.379 164 V HA -0.051 4.067 4.120 -0.003 0.000 0.245 164 V C 0.981 177.093 176.094 0.030 0.000 1.044 164 V CA 1.344 63.664 62.300 0.032 0.000 1.036 164 V CB 0.057 31.893 31.823 0.023 0.000 0.664 164 V HN 0.163 nan 8.190 nan 0.000 0.453 165 S N -1.312 114.403 115.700 0.025 0.000 2.668 165 S HA 0.401 4.869 4.470 -0.003 0.000 0.277 165 S C 0.289 174.900 174.600 0.017 0.000 1.170 165 S CA -0.746 57.467 58.200 0.021 0.000 0.994 165 S CB 1.362 64.573 63.200 0.018 0.000 1.051 165 S HN 0.287 nan 8.310 nan 0.000 0.484 166 R N 2.083 122.593 120.500 0.017 0.000 2.313 166 R HA 0.121 4.459 4.340 -0.003 0.000 0.199 166 R C 0.032 176.341 176.300 0.015 0.000 0.958 166 R CA 0.603 56.710 56.100 0.011 0.000 1.047 166 R CB 0.081 30.387 30.300 0.010 0.000 0.955 166 R HN 0.611 nan 8.270 nan 0.000 0.481 167 D N -0.215 120.198 120.400 0.021 0.000 2.417 167 D HA 0.005 4.643 4.640 -0.003 0.000 0.207 167 D C 0.319 176.646 176.300 0.045 0.000 1.075 167 D CA 0.158 54.178 54.000 0.033 0.000 0.851 167 D CB 0.672 41.492 40.800 0.034 0.000 0.976 167 D HN -0.074 nan 8.370 nan 0.000 0.505 168 V N 1.541 121.473 119.914 0.030 0.000 2.583 168 V HA 0.125 4.243 4.120 -0.003 0.000 0.287 168 V C -0.433 175.683 176.094 0.037 0.000 1.051 168 V CA -0.596 61.725 62.300 0.035 0.000 1.010 168 V CB 0.775 32.600 31.823 0.003 0.000 0.988 168 V HN -0.079 nan 8.190 nan 0.000 0.478 169 F N 7.247 127.134 119.950 -0.104 0.000 2.504 169 F HA 0.409 4.934 4.527 -0.003 0.000 0.369 169 F C -0.155 175.515 175.800 -0.217 0.000 1.082 169 F CA 0.063 57.980 58.000 -0.138 0.000 1.216 169 F CB 0.319 39.209 39.000 -0.184 0.000 1.108 169 F HN 0.361 nan 8.300 nan 0.000 0.554 170 L N 8.011 128.955 121.223 -0.464 0.000 2.341 170 L HA 0.521 4.859 4.340 -0.003 0.000 0.278 170 L C -0.693 175.976 176.870 -0.335 0.000 1.005 170 L CA -0.749 53.907 54.840 -0.307 0.000 0.818 170 L CB 1.856 43.831 42.059 -0.139 0.000 1.259 170 L HN 0.520 nan 8.230 nan 0.000 0.418 171 I N 2.688 123.134 120.570 -0.207 0.000 2.465 171 I HA 0.580 4.748 4.170 -0.003 0.000 0.291 171 I C -0.157 175.968 176.117 0.014 0.000 1.014 171 I CA -0.493 60.764 61.300 -0.071 0.000 1.093 171 I CB 2.128 40.111 38.000 -0.028 0.000 1.267 171 I HN 0.599 nan 8.210 nan 0.000 0.431 172 A N 5.945 128.848 122.820 0.139 0.000 2.318 172 A HA 0.666 4.984 4.320 -0.003 0.000 0.317 172 A C -1.017 176.812 177.584 0.408 0.000 1.159 172 A CA -0.348 51.784 52.037 0.157 0.000 0.799 172 A CB 0.461 19.512 19.000 0.085 0.000 1.194 172 A HN 0.835 nan 8.150 nan 0.000 0.479 173 H N 1.508 120.622 119.070 0.074 0.000 2.622 173 H HA 0.599 5.153 4.556 -0.003 0.000 0.363 173 H C -0.662 174.542 175.328 -0.205 0.000 1.151 173 H CA -0.851 55.242 56.048 0.076 0.000 1.184 173 H CB 2.039 31.877 29.762 0.127 0.000 1.643 173 H HN 0.603 nan 8.280 nan 0.000 0.531 174 M N 1.204 120.582 119.600 -0.370 0.000 2.662 174 M HA 0.249 4.727 4.480 -0.003 0.000 0.310 174 M C -0.287 175.736 176.300 -0.462 0.000 1.204 174 M CA -0.673 54.231 55.300 -0.659 0.000 0.891 174 M CB 2.707 34.450 32.600 -1.428 0.000 1.732 174 M HN 0.452 nan 8.290 nan 0.000 0.467 175 T N 1.223 115.504 114.554 -0.455 0.000 2.855 175 T HA 0.746 5.094 4.350 -0.003 0.000 0.281 175 T C -1.494 172.943 174.700 -0.438 0.000 1.007 175 T CA -0.316 61.642 62.100 -0.237 0.000 1.009 175 T CB 0.518 69.348 68.868 -0.063 0.000 0.983 175 T HN 0.354 nan 8.240 nan 0.000 0.455 176 F N 2.884 122.825 119.950 -0.016 0.000 2.546 176 F HA 0.436 4.961 4.527 -0.004 0.000 0.320 176 F C 0.594 176.401 175.800 0.011 0.000 1.076 176 F CA -1.038 56.959 58.000 -0.005 0.000 0.928 176 F CB 1.484 40.489 39.000 0.007 0.000 1.189 176 F HN 0.604 nan 8.300 nan 0.000 0.465 177 D N 0.039 120.559 120.400 0.201 0.000 2.447 177 D HA 0.092 4.730 4.640 -0.003 0.000 0.265 177 D C 0.986 177.358 176.300 0.119 0.000 1.250 177 D CA -0.336 53.737 54.000 0.123 0.000 1.046 177 D CB 0.331 41.182 40.800 0.084 0.000 1.095 177 D HN 0.619 nan 8.370 nan 0.000 0.555 178 E N -0.948 119.299 120.200 0.078 0.000 2.160 178 E HA -0.177 4.171 4.350 -0.003 0.000 0.195 178 E C 1.272 177.905 176.600 0.055 0.000 0.991 178 E CA 1.227 57.662 56.400 0.059 0.000 0.810 178 E CB 0.055 29.780 29.700 0.042 0.000 0.742 178 E HN 0.213 nan 8.360 nan 0.000 0.466 179 K N -0.673 119.764 120.400 0.062 0.000 2.505 179 K HA 0.088 4.406 4.320 -0.003 0.000 0.192 179 K C 0.519 177.158 176.600 0.063 0.000 1.025 179 K CA 0.699 57.019 56.287 0.054 0.000 1.086 179 K CB 0.241 32.772 32.500 0.051 0.000 0.840 179 K HN 0.296 nan 8.250 nan 0.000 0.514 180 G N 2.282 111.135 108.800 0.090 0.000 2.225 180 G HA2 -0.239 3.719 3.960 -0.003 0.000 0.264 180 G HA3 -0.239 3.719 3.960 -0.003 0.000 0.264 180 G C -0.288 174.737 174.900 0.208 0.000 1.060 180 G CA -0.010 45.133 45.100 0.071 0.000 0.833 180 G HN 0.152 nan 8.290 nan 0.000 0.498 181 R N -0.115 120.565 120.500 0.300 0.000 2.686 181 R HA 0.639 4.977 4.340 -0.003 0.000 0.283 181 R C 0.541 176.969 176.300 0.213 0.000 0.978 181 R CA -0.019 56.260 56.100 0.299 0.000 0.897 181 R CB 1.726 32.114 30.300 0.147 0.000 1.192 181 R HN 0.599 nan 8.270 nan 0.000 0.457 182 S N 0.958 116.696 115.700 0.065 0.000 2.634 182 S HA 0.088 4.555 4.470 -0.003 0.000 0.261 182 S C 1.354 175.930 174.600 -0.040 0.000 1.271 182 S CA -0.647 57.456 58.200 -0.162 0.000 0.985 182 S CB 0.674 63.688 63.200 -0.310 0.000 0.968 182 S HN 0.583 nan 8.310 nan 0.000 0.568 183 L N 1.265 122.457 121.223 -0.053 0.000 2.043 183 L HA -0.083 4.255 4.340 -0.003 0.000 0.212 183 L C 2.364 179.251 176.870 0.028 0.000 1.075 183 L CA 2.714 57.550 54.840 -0.007 0.000 0.752 183 L CB -1.331 40.717 42.059 -0.018 0.000 0.891 183 L HN 1.041 nan 8.230 nan 0.000 0.432 184 T N -3.559 111.022 114.554 0.046 0.000 3.235 184 T HA 0.465 4.813 4.350 -0.003 0.000 0.251 184 T C 1.187 175.940 174.700 0.089 0.000 1.060 184 T CA 0.152 62.318 62.100 0.110 0.000 0.949 184 T CB -0.197 68.811 68.868 0.233 0.000 1.020 184 T HN 0.675 nan 8.240 nan 0.000 0.564 185 G N 0.825 109.662 108.800 0.061 0.000 2.144 185 G HA2 -0.213 3.745 3.960 -0.003 0.000 0.218 185 G HA3 -0.213 3.745 3.960 -0.003 0.000 0.218 185 G C 0.068 175.017 174.900 0.081 0.000 0.988 185 G CA -0.154 44.985 45.100 0.065 0.000 0.659 185 G HN 0.651 nan 8.290 nan 0.000 0.522 186 T N 2.095 116.702 114.554 0.089 0.000 2.794 186 T HA 0.495 4.843 4.350 -0.003 0.000 0.296 186 T C 0.323 175.197 174.700 0.291 0.000 0.949 186 T CA 0.484 62.672 62.100 0.146 0.000 1.101 186 T CB 1.446 70.386 68.868 0.119 0.000 0.905 186 T HN 0.578 nan 8.240 nan 0.000 0.516 187 D N 2.991 123.543 120.400 0.254 0.000 2.387 187 D HA 0.327 4.965 4.640 -0.003 0.000 0.255 187 D C -1.981 174.462 176.300 0.238 0.000 1.081 187 D CA -2.476 51.664 54.000 0.235 0.000 0.994 187 D CB 0.295 41.140 40.800 0.076 0.000 1.127 187 D HN 0.078 nan 8.370 nan 0.000 0.513 188 P HA -0.144 nan 4.420 nan 0.000 0.216 188 P C 1.179 178.517 177.300 0.062 0.000 1.153 188 P CA 2.458 65.496 63.100 -0.104 0.000 0.858 188 P CB -0.060 31.424 31.700 -0.360 0.000 0.789 189 A N -0.414 122.374 122.820 -0.052 0.000 1.898 189 A HA -0.237 4.081 4.320 -0.003 0.000 0.216 189 A C 2.364 179.858 177.584 -0.149 0.000 1.181 189 A CA 1.983 53.868 52.037 -0.254 0.000 0.620 189 A CB -1.669 17.015 19.000 -0.527 0.000 0.819 189 A HN 0.145 nan 8.150 nan 0.000 0.442 190 N N -0.512 118.183 118.700 -0.009 0.000 2.084 190 N HA -0.183 4.555 4.740 -0.003 0.000 0.190 190 N C 1.517 177.163 175.510 0.227 0.000 1.030 190 N CA 1.874 54.970 53.050 0.077 0.000 0.849 190 N CB -0.581 37.973 38.487 0.113 0.000 1.012 190 N HN 0.381 nan 8.380 nan 0.000 0.423 191 F N 1.500 121.545 119.950 0.159 0.000 2.069 191 F HA -0.077 4.447 4.527 -0.004 0.000 0.298 191 F C 2.197 178.142 175.800 0.241 0.000 1.113 191 F CA 1.796 59.937 58.000 0.235 0.000 1.214 191 F CB -1.121 38.034 39.000 0.259 0.000 0.978 191 F HN 0.119 nan 8.300 nan 0.000 0.474 192 A N 0.953 123.731 122.820 -0.071 0.000 1.865 192 A HA -0.175 4.143 4.320 -0.003 0.000 0.217 192 A C 2.434 179.979 177.584 -0.066 0.000 1.191 192 A CA 2.196 54.112 52.037 -0.200 0.000 0.623 192 A CB -1.352 17.613 19.000 -0.059 0.000 0.826 192 A HN 0.514 nan 8.150 nan 0.000 0.444 193 I N -0.597 119.956 120.570 -0.028 0.000 2.315 193 I HA -0.199 3.969 4.170 -0.003 0.000 0.248 193 I C 2.517 178.617 176.117 -0.029 0.000 1.117 193 I CA 1.643 62.919 61.300 -0.039 0.000 1.404 193 I CB -0.442 37.505 38.000 -0.088 0.000 1.071 193 I HN 0.278 nan 8.210 nan 0.000 0.419 194 T N 0.429 115.009 114.554 0.043 0.000 2.770 194 T HA -0.090 4.258 4.350 -0.003 0.000 0.263 194 T C 1.488 176.099 174.700 -0.149 0.000 1.039 194 T CA 1.485 63.584 62.100 -0.002 0.000 1.142 194 T CB -0.228 68.720 68.868 0.133 0.000 0.868 194 T HN 0.140 nan 8.240 nan 0.000 0.435 195 F N 0.981 120.893 119.950 -0.064 0.000 2.569 195 F HA 0.194 4.719 4.527 -0.004 0.000 0.295 195 F C 2.011 177.732 175.800 -0.133 0.000 1.115 195 F CA -0.178 57.767 58.000 -0.092 0.000 1.450 195 F CB -0.337 38.586 39.000 -0.128 0.000 1.107 195 F HN 0.122 nan 8.300 nan 0.000 0.563 196 D N 0.934 121.318 120.400 -0.026 0.000 2.149 196 D HA -0.227 4.411 4.640 -0.003 0.000 0.198 196 D C 1.923 178.183 176.300 -0.066 0.000 0.990 196 D CA 1.606 55.569 54.000 -0.063 0.000 0.839 196 D CB -0.102 40.656 40.800 -0.070 0.000 0.948 196 D HN 0.527 nan 8.370 nan 0.000 0.460 197 E N -0.309 119.844 120.200 -0.078 0.000 2.478 197 E HA 0.020 4.368 4.350 -0.003 0.000 0.194 197 E C 0.509 177.063 176.600 -0.077 0.000 1.045 197 E CA -0.095 56.258 56.400 -0.078 0.000 0.868 197 E CB -0.051 29.598 29.700 -0.085 0.000 0.885 197 E HN 0.329 nan 8.360 nan 0.000 0.505 198 L N 1.458 122.625 121.223 -0.092 0.000 2.456 198 L HA 0.147 4.485 4.340 -0.003 0.000 0.257 198 L C 0.575 177.410 176.870 -0.059 0.000 1.162 198 L CA -0.602 54.184 54.840 -0.089 0.000 0.808 198 L CB 0.430 42.418 42.059 -0.118 0.000 1.136 198 L HN -0.076 nan 8.230 nan 0.000 0.466 199 D N 1.651 122.015 120.400 -0.060 0.000 2.982 199 D HA 0.181 4.819 4.640 -0.003 0.000 0.238 199 D C -0.094 176.173 176.300 -0.055 0.000 1.168 199 D CA -0.031 53.936 54.000 -0.055 0.000 0.947 199 D CB -0.519 40.247 40.800 -0.057 0.000 1.147 199 D HN 0.324 nan 8.370 nan 0.000 0.450 200 I N -3.510 117.028 120.570 -0.053 0.000 2.924 200 I HA 0.450 4.618 4.170 -0.003 0.000 0.316 200 I C 0.476 176.501 176.117 -0.153 0.000 1.014 200 I CA -0.759 60.491 61.300 -0.083 0.000 1.106 200 I CB 1.669 39.666 38.000 -0.005 0.000 1.311 200 I HN -0.288 nan 8.210 nan 0.000 0.502 201 D N 1.687 121.900 120.400 -0.312 0.000 2.388 201 D HA 0.318 4.956 4.640 -0.003 0.000 0.208 201 D C 0.380 176.576 176.300 -0.173 0.000 1.035 201 D CA 0.552 54.313 54.000 -0.397 0.000 0.875 201 D CB 1.259 41.364 40.800 -1.157 0.000 0.984 201 D HN 0.683 nan 8.370 nan 0.000 0.508 202 A N 0.360 123.097 122.820 -0.138 0.000 2.606 202 A HA 0.597 4.914 4.320 -0.003 0.000 0.293 202 A C -1.783 175.865 177.584 0.107 0.000 1.082 202 A CA -0.522 51.579 52.037 0.107 0.000 0.685 202 A CB 1.334 20.509 19.000 0.292 0.000 1.284 202 A HN -0.001 nan 8.150 nan 0.000 0.408 203 L N 0.221 121.524 121.223 0.133 0.000 2.333 203 L HA 0.966 5.304 4.340 -0.003 0.000 0.263 203 L C 0.697 177.711 176.870 0.240 0.000 1.014 203 L CA 0.355 55.273 54.840 0.132 0.000 0.820 203 L CB 2.241 44.199 42.059 -0.169 0.000 1.352 203 L HN 1.336 nan 8.230 nan 0.000 0.421 204 G N 0.412 109.399 108.800 0.311 0.000 2.548 204 G HA2 0.707 4.665 3.960 -0.003 0.000 0.301 204 G HA3 0.707 4.665 3.960 -0.003 0.000 0.301 204 G C -1.979 172.798 174.900 -0.205 0.000 1.349 204 G CA -0.479 44.604 45.100 -0.029 0.000 0.792 204 G HN 0.404 nan 8.290 nan 0.000 0.481 205 I N 1.615 121.987 120.570 -0.330 0.000 2.619 205 I HA 0.456 4.624 4.170 -0.003 0.000 0.292 205 I C -1.071 174.965 176.117 -0.134 0.000 1.100 205 I CA -0.990 60.272 61.300 -0.063 0.000 1.043 205 I CB 2.529 40.677 38.000 0.247 0.000 1.239 205 I HN 0.721 nan 8.210 nan 0.000 0.420 206 N N 4.623 123.340 118.700 0.028 0.000 2.494 206 N HA 0.453 5.191 4.740 -0.003 0.000 0.270 206 N C -0.546 174.998 175.510 0.057 0.000 1.285 206 N CA -0.345 52.745 53.050 0.066 0.000 0.812 206 N CB 2.182 40.794 38.487 0.207 0.000 1.557 206 N HN 0.861 nan 8.380 nan 0.000 0.487 207 C N -0.095 119.210 119.300 0.009 0.000 0.168 207 C HA -0.234 4.224 4.460 -0.003 0.000 0.017 207 C C 1.910 176.918 174.990 0.029 0.000 0.171 207 C CA 1.409 60.425 59.018 -0.003 0.000 0.499 207 C CB -1.784 25.955 27.740 -0.002 0.000 3.212 207 C HN 1.355 nan 8.230 nan 0.000 1.118 208 S N -1.559 114.166 115.700 0.041 0.000 1.998 208 S HA -0.284 4.184 4.470 -0.003 0.000 0.225 208 S C -0.162 174.478 174.600 0.066 0.000 1.062 208 S CA 2.060 60.297 58.200 0.062 0.000 1.630 208 S CB -1.078 62.160 63.200 0.063 0.000 2.147 208 S HN 1.128 nan 8.310 nan 0.000 0.569 209 L N -0.583 120.668 121.223 0.047 0.000 2.341 209 L HA 0.758 5.096 4.340 -0.003 0.000 0.254 209 L C 0.675 177.528 176.870 -0.029 0.000 1.040 209 L CA -0.557 54.299 54.840 0.027 0.000 0.837 209 L CB 1.515 43.598 42.059 0.040 0.000 1.425 209 L HN 0.254 nan 8.230 nan 0.000 0.414 210 G N -0.314 108.445 108.800 -0.068 0.000 2.557 210 G HA2 0.405 4.363 3.960 -0.003 0.000 0.292 210 G HA3 0.405 4.363 3.960 -0.003 0.000 0.292 210 G C -1.851 172.908 174.900 -0.236 0.000 1.237 210 G CA -0.901 44.085 45.100 -0.190 0.000 0.978 210 G HN 0.461 nan 8.290 nan 0.000 0.498 211 P HA -0.112 nan 4.420 nan 0.000 0.218 211 P C 1.121 178.210 177.300 -0.352 0.000 1.149 211 P CA 1.175 64.090 63.100 -0.308 0.000 0.817 211 P CB 0.434 31.900 31.700 -0.390 0.000 0.785 212 E N 0.709 120.623 120.200 -0.478 0.000 2.046 212 E HA -0.180 4.168 4.350 -0.003 0.000 0.190 212 E C 1.927 178.454 176.600 -0.121 0.000 0.982 212 E CA 1.339 57.551 56.400 -0.312 0.000 0.800 212 E CB -0.485 29.127 29.700 -0.148 0.000 0.756 212 E HN 0.096 nan 8.360 nan 0.000 0.449 213 E N 0.090 120.242 120.200 -0.080 0.000 2.106 213 E HA -0.068 4.280 4.350 -0.003 0.000 0.192 213 E C 2.012 178.620 176.600 0.013 0.000 0.984 213 E CA 0.928 57.315 56.400 -0.022 0.000 0.806 213 E CB -0.167 29.529 29.700 -0.007 0.000 0.750 213 E HN 0.365 nan 8.360 nan 0.000 0.458 214 I N 0.407 121.001 120.570 0.040 0.000 2.614 214 I HA -0.206 3.962 4.170 -0.003 0.000 0.258 214 I C 1.950 178.170 176.117 0.171 0.000 1.189 214 I CA 0.423 61.798 61.300 0.125 0.000 1.462 214 I CB -0.128 37.967 38.000 0.158 0.000 1.092 214 I HN 0.120 nan 8.210 nan 0.000 0.442 215 L N 1.480 122.744 121.223 0.068 0.000 1.978 215 L HA -0.209 4.129 4.340 -0.003 0.000 0.218 215 L C -0.104 176.788 176.870 0.036 0.000 1.075 215 L CA 2.086 56.889 54.840 -0.062 0.000 0.767 215 L CB -1.842 40.089 42.059 -0.213 0.000 0.890 215 L HN 0.238 nan 8.230 nan 0.000 0.434 216 P HA -0.132 nan 4.420 nan 0.000 0.225 216 P C 1.732 179.044 177.300 0.020 0.000 1.156 216 P CA 1.450 64.561 63.100 0.019 0.000 0.787 216 P CB 0.057 31.758 31.700 0.002 0.000 0.802 217 I N -1.396 119.185 120.570 0.018 0.000 2.233 217 I HA -0.186 3.982 4.170 -0.003 0.000 0.243 217 I C 2.487 178.597 176.117 -0.011 0.000 1.093 217 I CA 1.194 62.448 61.300 -0.076 0.000 1.380 217 I CB -0.670 37.253 38.000 -0.129 0.000 1.067 217 I HN -0.179 nan 8.210 nan 0.000 0.413 218 F N 1.531 121.481 119.950 -0.000 0.000 2.171 218 F HA -0.263 4.262 4.527 -0.003 0.000 0.300 218 F C 2.654 178.482 175.800 0.048 0.000 1.090 218 F CA 1.760 59.807 58.000 0.079 0.000 1.293 218 F CB -0.227 38.926 39.000 0.254 0.000 1.013 218 F HN 0.038 nan 8.300 nan 0.000 0.486 219 Q N 0.355 120.249 119.800 0.157 0.000 2.050 219 Q HA -0.281 4.057 4.340 -0.003 0.000 0.202 219 Q C 2.314 178.288 176.000 -0.043 0.000 0.980 219 Q CA 2.050 57.879 55.803 0.044 0.000 0.840 219 Q CB -0.402 28.363 28.738 0.046 0.000 0.898 219 Q HN 0.646 nan 8.270 nan 0.000 0.424 220 E N -0.134 120.055 120.200 -0.019 0.000 2.058 220 E HA -0.230 4.118 4.350 -0.003 0.000 0.194 220 E C 2.076 178.706 176.600 0.050 0.000 0.997 220 E CA 1.213 57.633 56.400 0.035 0.000 0.801 220 E CB -0.155 29.554 29.700 0.016 0.000 0.746 220 E HN 0.379 nan 8.360 nan 0.000 0.450 221 L N 1.030 122.208 121.223 -0.075 0.000 2.012 221 L HA -0.193 4.145 4.340 -0.003 0.000 0.210 221 L C 2.431 179.192 176.870 -0.182 0.000 1.073 221 L CA 2.601 57.376 54.840 -0.108 0.000 0.748 221 L CB -0.895 41.059 42.059 -0.174 0.000 0.891 221 L HN 0.225 nan 8.230 nan 0.000 0.431 222 S N -1.437 114.061 115.700 -0.336 0.000 2.419 222 S HA -0.252 4.216 4.470 -0.003 0.000 0.233 222 S C 1.876 176.356 174.600 -0.200 0.000 1.016 222 S CA 1.286 59.298 58.200 -0.313 0.000 0.974 222 S CB -0.687 62.309 63.200 -0.339 0.000 0.786 222 S HN 0.724 nan 8.310 nan 0.000 0.492 223 Q N -0.757 118.926 119.800 -0.196 0.000 2.369 223 Q HA 0.088 4.426 4.340 -0.003 0.000 0.206 223 Q C 0.514 176.213 176.000 -0.501 0.000 0.963 223 Q CA 0.940 56.537 55.803 -0.344 0.000 0.894 223 Q CB -0.091 28.389 28.738 -0.431 0.000 0.965 223 Q HN 0.799 nan 8.270 nan 0.000 0.475 224 Y N -1.228 119.006 120.300 -0.110 0.000 2.531 224 Y HA 0.249 4.797 4.550 -0.004 0.000 0.249 224 Y C 0.260 176.090 175.900 -0.118 0.000 1.168 224 Y CA -0.042 57.999 58.100 -0.098 0.000 1.226 224 Y CB 1.380 39.792 38.460 -0.080 0.000 1.177 224 Y HN -0.199 nan 8.280 nan 0.000 0.527 225 T N -0.358 114.166 114.554 -0.051 0.000 2.900 225 T HA 0.278 4.626 4.350 -0.003 0.000 0.303 225 T C -0.562 174.070 174.700 -0.113 0.000 1.142 225 T CA -0.643 61.406 62.100 -0.086 0.000 1.007 225 T CB 1.165 69.962 68.868 -0.119 0.000 1.156 225 T HN 0.216 nan 8.240 nan 0.000 0.490 226 D N 1.439 121.767 120.400 -0.119 0.000 2.440 226 D HA 0.235 4.873 4.640 -0.003 0.000 0.216 226 D C 0.425 176.605 176.300 -0.200 0.000 1.150 226 D CA -0.316 53.598 54.000 -0.143 0.000 0.832 226 D CB 0.301 41.023 40.800 -0.129 0.000 0.992 226 D HN 0.159 nan 8.370 nan 0.000 0.502 227 K N 0.272 120.568 120.400 -0.174 0.000 2.118 227 K HA 0.277 4.595 4.320 -0.003 0.000 0.240 227 K C 0.322 176.819 176.600 -0.171 0.000 1.035 227 K CA -0.535 55.628 56.287 -0.205 0.000 0.899 227 K CB 0.296 32.734 32.500 -0.104 0.000 1.085 227 K HN 0.033 nan 8.250 nan 0.000 0.498 228 F N 0.521 120.515 119.950 0.073 0.000 2.496 228 F HA 0.112 4.637 4.527 -0.003 0.000 0.344 228 F C 0.848 176.738 175.800 0.149 0.000 1.155 228 F CA -0.169 57.921 58.000 0.150 0.000 1.302 228 F CB 0.305 39.472 39.000 0.279 0.000 1.159 228 F HN 0.028 nan 8.300 nan 0.000 0.595 229 L N 2.545 124.006 121.223 0.398 0.000 2.362 229 L HA 0.732 5.069 4.340 -0.003 0.000 0.271 229 L C -0.970 176.156 176.870 0.428 0.000 1.002 229 L CA -0.950 54.100 54.840 0.350 0.000 0.818 229 L CB 1.978 44.228 42.059 0.318 0.000 1.298 229 L HN 0.271 nan 8.230 nan 0.000 0.420 230 V N 2.614 122.776 119.914 0.413 0.000 2.876 230 V HA 0.645 4.763 4.120 -0.003 0.000 0.312 230 V C -0.860 175.345 176.094 0.184 0.000 1.085 230 V CA -0.729 61.770 62.300 0.331 0.000 0.945 230 V CB 2.890 34.995 31.823 0.470 0.000 1.017 230 V HN 0.461 nan 8.190 nan 0.000 0.428 231 V N 2.792 122.681 119.914 -0.042 0.000 2.932 231 V HA 0.641 4.759 4.120 -0.003 0.000 0.307 231 V C -1.292 174.550 176.094 -0.420 0.000 1.147 231 V CA -0.150 61.982 62.300 -0.280 0.000 0.951 231 V CB 2.403 33.834 31.823 -0.653 0.000 1.031 231 V HN 1.045 nan 8.190 nan 0.000 0.426 232 E N 6.508 126.526 120.200 -0.303 0.000 2.761 232 E HA 0.350 4.698 4.350 -0.003 0.000 0.266 232 E C -2.829 173.667 176.600 -0.175 0.000 1.097 232 E CA -1.497 54.736 56.400 -0.278 0.000 0.773 232 E CB 2.075 31.717 29.700 -0.096 0.000 1.453 232 E HN 0.472 nan 8.360 nan 0.000 0.388 233 P HA 0.061 nan 4.420 nan 0.000 0.274 233 P C -0.450 176.832 177.300 -0.030 0.000 1.237 233 P CA -0.532 62.502 63.100 -0.109 0.000 0.793 233 P CB 0.713 32.287 31.700 -0.211 0.000 0.977 234 N N 0.190 118.826 118.700 -0.106 0.000 2.467 234 N HA 0.261 4.999 4.740 -0.003 0.000 0.262 234 N C -0.038 175.376 175.510 -0.160 0.000 1.234 234 N CA -0.248 52.719 53.050 -0.139 0.000 0.952 234 N CB 0.048 38.484 38.487 -0.084 0.000 1.158 234 N HN 0.295 nan 8.380 nan 0.000 0.463 235 A N 1.011 123.787 122.820 -0.072 0.000 3.026 235 A HA 0.512 4.830 4.320 -0.003 0.000 0.272 235 A C 0.974 178.594 177.584 0.060 0.000 1.782 235 A CA 0.389 52.432 52.037 0.011 0.000 1.451 235 A CB -1.501 17.560 19.000 0.102 0.000 1.081 235 A HN 0.861 nan 8.150 nan 0.000 0.611 236 G N 1.059 109.805 108.800 -0.090 0.000 2.781 236 G HA2 -0.143 3.815 3.960 -0.003 0.000 0.683 236 G HA3 -0.143 3.815 3.960 -0.003 0.000 0.683 236 G C -0.365 174.597 174.900 0.103 0.000 1.390 236 G CA -0.774 44.328 45.100 0.003 0.000 0.850 236 G HN 0.628 nan 8.290 nan 0.000 0.557 237 K N 1.415 121.850 120.400 0.059 0.000 2.326 237 K HA 0.296 4.614 4.320 -0.003 0.000 0.275 237 K C -1.799 174.808 176.600 0.011 0.000 1.018 237 K CA -1.036 55.287 56.287 0.060 0.000 0.962 237 K CB 1.226 33.740 32.500 0.023 0.000 0.953 237 K HN 0.444 nan 8.250 nan 0.000 0.475 238 P HA 0.174 nan 4.420 nan 0.000 0.276 238 P C -0.361 176.818 177.300 -0.202 0.000 1.235 238 P CA -0.113 62.766 63.100 -0.369 0.000 0.772 238 P CB 0.406 31.793 31.700 -0.522 0.000 0.871 239 I N 0.901 121.353 120.570 -0.197 0.000 2.934 239 I HA 0.650 4.818 4.170 -0.003 0.000 0.306 239 I C -0.412 175.642 176.117 -0.104 0.000 1.110 239 I CA -1.662 59.574 61.300 -0.107 0.000 1.019 239 I CB 2.467 40.431 38.000 -0.060 0.000 1.227 239 I HN 0.078 nan 8.210 nan 0.000 0.434 240 V N 1.185 121.060 119.914 -0.065 0.000 2.427 240 V HA 0.561 4.679 4.120 -0.003 0.000 0.286 240 V C 0.141 176.216 176.094 -0.032 0.000 1.034 240 V CA -0.125 62.145 62.300 -0.050 0.000 0.893 240 V CB 1.108 32.909 31.823 -0.036 0.000 0.982 240 V HN 1.017 nan 8.190 nan 0.000 0.452 241 E N 2.654 122.838 120.200 -0.026 0.000 2.290 241 E HA 0.235 4.583 4.350 -0.003 0.000 0.195 241 E C -0.077 176.518 176.600 -0.009 0.000 0.938 241 E CA 0.182 56.573 56.400 -0.014 0.000 1.018 241 E CB 0.376 30.071 29.700 -0.010 0.000 1.042 241 E HN 0.742 nan 8.360 nan 0.000 0.483 242 N N -0.128 118.567 118.700 -0.008 0.000 2.765 242 N HA 0.189 4.927 4.740 -0.003 0.000 0.277 242 N C -0.045 175.463 175.510 -0.004 0.000 1.750 242 N CA 0.583 53.630 53.050 -0.004 0.000 0.827 242 N CB 1.444 39.930 38.487 -0.001 0.000 1.200 242 N HN 0.400 nan 8.380 nan 0.000 0.494 243 G N 0.867 109.663 108.800 -0.006 0.000 2.347 243 G HA2 -0.341 3.617 3.960 -0.003 0.000 0.247 243 G HA3 -0.341 3.617 3.960 -0.003 0.000 0.247 243 G C 0.412 175.308 174.900 -0.006 0.000 1.037 243 G CA 0.811 45.909 45.100 -0.004 0.000 0.622 243 G HN 0.524 nan 8.290 nan 0.000 0.521 244 K N 1.157 121.552 120.400 -0.007 0.000 2.132 244 K HA 0.714 5.032 4.320 -0.003 0.000 0.241 244 K C -0.661 175.919 176.600 -0.034 0.000 1.000 244 K CA -0.359 55.923 56.287 -0.009 0.000 0.911 244 K CB 0.685 33.187 32.500 0.003 0.000 1.093 244 K HN 0.071 nan 8.250 nan 0.000 0.460 245 T N 0.781 115.305 114.554 -0.049 0.000 2.829 245 T HA 0.469 4.817 4.350 -0.003 0.000 0.282 245 T C -0.728 173.872 174.700 -0.166 0.000 0.990 245 T CA -0.610 61.415 62.100 -0.126 0.000 1.028 245 T CB 0.775 69.553 68.868 -0.151 0.000 0.951 245 T HN 0.507 nan 8.240 nan 0.000 0.460 246 V N 1.670 121.440 119.914 -0.240 0.000 2.962 246 V HA 0.684 4.802 4.120 -0.003 0.000 0.313 246 V C -1.911 173.985 176.094 -0.329 0.000 1.099 246 V CA -1.154 61.034 62.300 -0.186 0.000 0.971 246 V CB 1.687 33.485 31.823 -0.042 0.000 1.028 246 V HN 0.777 nan 8.190 nan 0.000 0.430 247 Y N 4.321 124.645 120.300 0.040 0.000 2.491 247 Y HA 0.560 5.108 4.550 -0.004 0.000 0.334 247 Y C -1.449 174.495 175.900 0.074 0.000 0.969 247 Y CA -1.951 56.174 58.100 0.043 0.000 1.241 247 Y CB 1.881 40.362 38.460 0.035 0.000 1.105 247 Y HN 0.575 nan 8.280 nan 0.000 0.503 248 P HA -0.049 nan 4.420 nan 0.000 0.241 248 P C 0.079 177.484 177.300 0.176 0.000 1.191 248 P CA 0.349 63.531 63.100 0.136 0.000 0.771 248 P CB 0.628 32.375 31.700 0.077 0.000 0.929 249 L N 1.146 122.499 121.223 0.217 0.000 2.433 249 L HA 0.139 4.477 4.340 -0.003 0.000 0.275 249 L C 0.559 177.680 176.870 0.418 0.000 1.128 249 L CA 0.072 55.066 54.840 0.257 0.000 0.875 249 L CB -0.122 42.042 42.059 0.175 0.000 1.171 249 L HN -0.185 nan 8.230 nan 0.000 0.463 250 K N 6.021 126.602 120.400 0.302 0.000 2.138 250 K HA 0.242 4.560 4.320 -0.003 0.000 0.251 250 K C -1.640 175.077 176.600 0.195 0.000 1.015 250 K CA -1.304 55.103 56.287 0.201 0.000 0.917 250 K CB 0.254 32.822 32.500 0.114 0.000 1.021 250 K HN 0.362 nan 8.250 nan 0.000 0.485 251 P HA -0.293 nan 4.420 nan 0.000 0.216 251 P C 1.098 178.508 177.300 0.184 0.000 1.167 251 P CA 1.481 64.514 63.100 -0.112 0.000 0.914 251 P CB -0.011 31.523 31.700 -0.277 0.000 0.793 252 H N -0.200 118.918 119.070 0.080 0.000 2.319 252 H HA -0.162 4.392 4.556 -0.003 0.000 0.297 252 H C 1.355 176.784 175.328 0.169 0.000 1.097 252 H CA 2.066 58.178 56.048 0.107 0.000 1.285 252 H CB -0.531 29.261 29.762 0.049 0.000 1.368 252 H HN 0.031 nan 8.280 nan 0.000 0.495 253 D N -0.253 120.280 120.400 0.222 0.000 2.218 253 D HA -0.120 4.518 4.640 -0.003 0.000 0.204 253 D C 1.978 178.456 176.300 0.295 0.000 0.976 253 D CA 0.442 54.549 54.000 0.179 0.000 0.853 253 D CB -0.451 40.491 40.800 0.236 0.000 0.939 253 D HN 0.294 nan 8.370 nan 0.000 0.481 254 F N 1.598 121.722 119.950 0.290 0.000 2.123 254 F HA 0.121 4.646 4.527 -0.003 0.000 0.289 254 F C 2.285 178.339 175.800 0.422 0.000 1.099 254 F CA 0.843 59.131 58.000 0.480 0.000 1.234 254 F CB -0.793 38.594 39.000 0.646 0.000 1.034 254 F HN -0.079 nan 8.300 nan 0.000 0.479 255 A N 0.344 123.550 122.820 0.644 0.000 1.986 255 A HA -0.217 4.101 4.320 -0.003 0.000 0.220 255 A C 2.258 179.861 177.584 0.031 0.000 1.171 255 A CA 2.486 54.721 52.037 0.329 0.000 0.640 255 A CB -1.781 17.373 19.000 0.257 0.000 0.811 255 A HN 0.494 nan 8.150 nan 0.000 0.451 256 V N -2.946 116.885 119.914 -0.140 0.000 2.867 256 V HA -0.247 3.871 4.120 -0.003 0.000 0.260 256 V C 1.831 177.780 176.094 -0.241 0.000 1.099 256 V CA 2.400 64.531 62.300 -0.281 0.000 1.122 256 V CB -1.585 29.977 31.823 -0.434 0.000 0.708 256 V HN 0.696 nan 8.190 nan 0.000 0.490 257 H N -0.366 118.747 119.070 0.073 0.000 2.548 257 H HA 0.311 4.865 4.556 -0.004 0.000 0.268 257 H C 2.062 177.448 175.328 0.096 0.000 0.975 257 H CA 1.019 57.134 56.048 0.111 0.000 1.195 257 H CB -0.098 29.822 29.762 0.264 0.000 1.397 257 H HN 0.399 nan 8.280 nan 0.000 0.572 258 I N 0.649 121.209 120.570 -0.018 0.000 2.194 258 I HA -0.308 3.860 4.170 -0.003 0.000 0.246 258 I C 1.739 177.812 176.117 -0.073 0.000 1.093 258 I CA 1.297 62.414 61.300 -0.305 0.000 1.355 258 I CB -0.076 37.548 38.000 -0.627 0.000 1.046 258 I HN 0.299 nan 8.210 nan 0.000 0.413 259 D N 0.506 120.881 120.400 -0.041 0.000 2.123 259 D HA -0.156 4.482 4.640 -0.003 0.000 0.196 259 D C 2.406 178.767 176.300 0.103 0.000 0.992 259 D CA 1.907 55.929 54.000 0.035 0.000 0.833 259 D CB -0.222 40.578 40.800 0.000 0.000 0.954 259 D HN 0.391 nan 8.370 nan 0.000 0.455 260 S N -0.499 115.223 115.700 0.037 0.000 2.402 260 S HA -0.186 4.282 4.470 -0.003 0.000 0.229 260 S C 2.099 176.648 174.600 -0.085 0.000 1.021 260 S CA 0.657 58.836 58.200 -0.034 0.000 0.974 260 S CB -0.764 62.378 63.200 -0.097 0.000 0.800 260 S HN 0.261 nan 8.310 nan 0.000 0.484 261 Y N 0.379 120.702 120.300 0.039 0.000 2.314 261 Y HA 0.066 4.614 4.550 -0.003 0.000 0.293 261 Y C 2.358 178.303 175.900 0.075 0.000 1.129 261 Y CA 0.727 58.809 58.100 -0.031 0.000 1.201 261 Y CB -0.730 37.680 38.460 -0.082 0.000 0.999 261 Y HN 0.406 nan 8.280 nan 0.000 0.541 262 Y N 1.082 121.448 120.300 0.110 0.000 2.224 262 Y HA -0.235 4.313 4.550 -0.003 0.000 0.289 262 Y C 1.952 177.909 175.900 0.095 0.000 1.146 262 Y CA 1.799 59.952 58.100 0.087 0.000 1.182 262 Y CB -0.131 38.341 38.460 0.020 0.000 0.983 262 Y HN 0.142 nan 8.280 nan 0.000 0.524 263 E N 0.256 120.473 120.200 0.028 0.000 2.204 263 E HA -0.153 4.194 4.350 -0.003 0.000 0.194 263 E C 1.544 178.121 176.600 -0.039 0.000 0.989 263 E CA 1.168 57.535 56.400 -0.055 0.000 0.824 263 E CB -0.139 29.575 29.700 0.024 0.000 0.756 263 E HN 0.515 nan 8.360 nan 0.000 0.477 264 L N -0.336 120.929 121.223 0.071 0.000 2.627 264 L HA 0.201 4.539 4.340 -0.003 0.000 0.232 264 L C 1.116 178.113 176.870 0.211 0.000 1.150 264 L CA 0.205 55.145 54.840 0.168 0.000 0.917 264 L CB 0.114 42.383 42.059 0.350 0.000 1.104 264 L HN 0.273 nan 8.230 nan 0.000 0.445 265 G N 0.054 108.912 108.800 0.096 0.000 2.141 265 G HA2 -0.262 3.696 3.960 -0.003 0.000 0.242 265 G HA3 -0.262 3.696 3.960 -0.003 0.000 0.242 265 G C 0.275 175.324 174.900 0.247 0.000 0.982 265 G CA 0.138 45.292 45.100 0.090 0.000 0.662 265 G HN 0.134 nan 8.290 nan 0.000 0.527 266 V N 0.178 120.319 119.914 0.378 0.000 2.788 266 V HA 0.267 4.385 4.120 -0.003 0.000 0.307 266 V C 1.294 177.586 176.094 0.330 0.000 1.069 266 V CA 1.769 64.330 62.300 0.436 0.000 1.173 266 V CB 0.734 32.745 31.823 0.313 0.000 0.925 266 V HN 0.481 nan 8.190 nan 0.000 0.492 267 N N 4.585 123.489 118.700 0.340 0.000 2.407 267 N HA 0.409 5.147 4.740 -0.003 0.000 0.182 267 N C -0.548 175.092 175.510 0.217 0.000 1.079 267 N CA 0.085 53.308 53.050 0.289 0.000 0.882 267 N CB 0.520 39.227 38.487 0.367 0.000 1.106 267 N HN 0.580 nan 8.380 nan 0.000 0.461 268 I N 0.272 120.982 120.570 0.233 0.000 2.607 268 I HA 0.301 4.469 4.170 -0.003 0.000 0.290 268 I C -1.719 174.496 176.117 0.163 0.000 1.129 268 I CA -0.818 60.589 61.300 0.179 0.000 1.042 268 I CB 2.246 40.354 38.000 0.180 0.000 1.242 268 I HN -0.123 nan 8.210 nan 0.000 0.421 269 F N 4.629 124.557 119.950 -0.036 0.000 2.507 269 F HA 0.870 5.394 4.527 -0.004 0.000 0.325 269 F C 0.090 175.796 175.800 -0.157 0.000 1.116 269 F CA -0.063 57.845 58.000 -0.153 0.000 0.930 269 F CB 1.885 40.756 39.000 -0.214 0.000 1.146 269 F HN 0.500 nan 8.300 nan 0.000 0.447 270 G N 2.102 110.455 108.800 -0.745 0.000 2.706 270 G HA2 0.591 4.549 3.960 -0.003 0.000 0.307 270 G HA3 0.591 4.549 3.960 -0.003 0.000 0.307 270 G C -1.498 173.066 174.900 -0.560 0.000 1.307 270 G CA -0.434 44.417 45.100 -0.416 0.000 0.790 270 G HN 0.997 nan 8.290 nan 0.000 0.503 271 G N -1.839 106.810 108.800 -0.251 0.000 2.563 271 G HA2 0.554 4.512 3.960 -0.003 0.000 0.302 271 G HA3 0.554 4.512 3.960 -0.003 0.000 0.302 271 G C -0.824 173.991 174.900 -0.140 0.000 1.301 271 G CA -0.086 44.932 45.100 -0.137 0.000 0.965 271 G HN 0.870 nan 8.290 nan 0.000 0.480 272 C N -0.353 118.886 119.300 -0.102 0.000 2.560 272 C HA 0.592 5.050 4.460 -0.003 0.000 0.359 272 C C 1.249 176.089 174.990 -0.251 0.000 2.885 272 C CA -0.424 58.500 59.018 -0.157 0.000 1.861 272 C CB 0.535 28.198 27.740 -0.128 0.000 2.588 272 C HN 0.892 nan 8.230 nan 0.000 0.397 273 C N 2.166 121.265 119.300 -0.335 0.000 2.067 273 C HA 0.377 4.835 4.460 -0.003 0.000 0.397 273 C C 1.580 176.030 174.990 -0.899 0.000 1.545 273 C CA 1.613 60.293 59.018 -0.562 0.000 1.460 273 C CB -1.577 25.817 27.740 -0.578 0.000 2.591 273 C HN 1.375 nan 8.230 nan 0.000 0.585 274 G N 3.150 111.566 108.800 -0.640 0.000 2.234 274 G HA2 -0.204 3.754 3.960 -0.003 0.000 0.235 274 G HA3 -0.204 3.754 3.960 -0.003 0.000 0.235 274 G C 0.068 174.842 174.900 -0.211 0.000 0.997 274 G CA 0.246 45.123 45.100 -0.372 0.000 0.623 274 G HN 0.782 nan 8.290 nan 0.000 0.514 275 T N 2.234 116.618 114.554 -0.284 0.000 2.884 275 T HA 0.541 4.889 4.350 -0.003 0.000 0.298 275 T C 0.726 175.344 174.700 -0.136 0.000 0.998 275 T CA 0.861 62.726 62.100 -0.392 0.000 1.124 275 T CB 1.496 70.198 68.868 -0.277 0.000 0.931 275 T HN 1.017 nan 8.240 nan 0.000 0.531 276 T N 0.667 115.273 114.554 0.086 0.000 2.910 276 T HA 0.487 4.834 4.350 -0.003 0.000 0.287 276 T C -2.200 172.620 174.700 0.201 0.000 1.050 276 T CA -2.254 59.958 62.100 0.187 0.000 1.011 276 T CB 1.465 70.445 68.868 0.186 0.000 1.195 276 T HN 0.076 nan 8.240 nan 0.000 0.540 277 P HA -0.043 nan 4.420 nan 0.000 0.218 277 P C 1.364 178.633 177.300 -0.051 0.000 1.148 277 P CA 0.981 64.055 63.100 -0.042 0.000 0.822 277 P CB 0.114 31.671 31.700 -0.238 0.000 0.784 278 E N -1.049 119.107 120.200 -0.074 0.000 2.077 278 E HA -0.223 4.125 4.350 -0.003 0.000 0.193 278 E C 1.727 178.168 176.600 -0.264 0.000 0.989 278 E CA 1.561 57.871 56.400 -0.151 0.000 0.800 278 E CB -0.663 28.938 29.700 -0.165 0.000 0.746 278 E HN 0.353 nan 8.360 nan 0.000 0.452 279 H N -1.031 117.846 119.070 -0.322 0.000 2.321 279 H HA -0.058 4.495 4.556 -0.003 0.000 0.300 279 H C 2.064 176.709 175.328 -1.137 0.000 1.087 279 H CA 1.677 57.299 56.048 -0.709 0.000 1.319 279 H CB -0.234 29.046 29.762 -0.804 0.000 1.379 279 H HN 0.032 nan 8.280 nan 0.000 0.501 280 V N 1.040 120.621 119.914 -0.555 0.000 2.343 280 V HA -0.265 3.853 4.120 -0.003 0.000 0.247 280 V C 2.116 178.113 176.094 -0.162 0.000 1.051 280 V CA 1.788 63.892 62.300 -0.326 0.000 1.036 280 V CB -0.390 31.445 31.823 0.020 0.000 0.654 280 V HN 0.406 nan 8.190 nan 0.000 0.451 281 K N -0.394 119.922 120.400 -0.140 0.000 2.063 281 K HA -0.216 4.102 4.320 -0.003 0.000 0.208 281 K C 2.121 178.677 176.600 -0.074 0.000 1.048 281 K CA 1.633 57.873 56.287 -0.079 0.000 0.928 281 K CB -0.402 32.049 32.500 -0.081 0.000 0.713 281 K HN 0.294 nan 8.250 nan 0.000 0.442 282 L N 0.484 121.623 121.223 -0.139 0.000 2.109 282 L HA -0.081 4.257 4.340 -0.003 0.000 0.207 282 L C 1.877 178.786 176.870 0.066 0.000 1.086 282 L CA 1.533 56.338 54.840 -0.059 0.000 0.760 282 L CB -0.432 41.581 42.059 -0.078 0.000 0.910 282 L HN -0.004 nan 8.230 nan 0.000 0.437 283 F N 0.146 120.072 119.950 -0.040 0.000 2.126 283 F HA -0.173 4.352 4.527 -0.003 0.000 0.299 283 F C 2.785 178.544 175.800 -0.069 0.000 1.096 283 F CA 1.463 59.422 58.000 -0.068 0.000 1.255 283 F CB -1.228 37.762 39.000 -0.016 0.000 0.997 283 F HN 0.158 nan 8.300 nan 0.000 0.479 284 R N 1.089 121.681 120.500 0.153 0.000 2.083 284 R HA -0.157 4.180 4.340 -0.003 0.000 0.237 284 R C 2.041 178.356 176.300 0.025 0.000 1.137 284 R CA 1.755 57.895 56.100 0.067 0.000 0.951 284 R CB -0.459 29.867 30.300 0.043 0.000 0.851 284 R HN 0.187 nan 8.270 nan 0.000 0.434 285 K N -0.559 119.853 120.400 0.020 0.000 2.026 285 K HA -0.090 4.227 4.320 -0.003 0.000 0.208 285 K C 2.016 178.610 176.600 -0.011 0.000 1.048 285 K CA 1.712 58.000 56.287 0.001 0.000 0.929 285 K CB -0.197 32.305 32.500 0.003 0.000 0.713 285 K HN 0.052 nan 8.250 nan 0.000 0.439 286 V N 1.553 121.465 119.914 -0.003 0.000 2.379 286 V HA -0.199 3.918 4.120 -0.003 0.000 0.245 286 V C 2.176 178.212 176.094 -0.096 0.000 1.044 286 V CA 1.206 63.481 62.300 -0.040 0.000 1.036 286 V CB -0.323 31.483 31.823 -0.029 0.000 0.664 286 V HN 0.230 nan 8.190 nan 0.000 0.453 287 L N 0.598 121.761 121.223 -0.101 0.000 2.027 287 L HA 0.240 4.578 4.340 -0.003 0.000 0.206 287 L C 1.511 178.304 176.870 -0.127 0.000 1.074 287 L CA 2.066 56.815 54.840 -0.151 0.000 0.745 287 L CB -1.090 40.895 42.059 -0.123 0.000 0.898 287 L HN 0.469 nan 8.230 nan 0.000 0.433 288 G N -0.308 108.447 108.800 -0.076 0.000 2.564 288 G HA2 -0.340 3.618 3.960 -0.003 0.000 0.273 288 G HA3 -0.340 3.618 3.960 -0.003 0.000 0.273 288 G C -0.178 174.685 174.900 -0.061 0.000 1.242 288 G CA 0.245 45.306 45.100 -0.064 0.000 0.951 288 G HN 0.539 nan 8.290 nan 0.000 0.564 289 N N 1.982 120.647 118.700 -0.059 0.000 2.511 289 N HA 0.532 5.269 4.740 -0.003 0.000 0.249 289 N C -0.039 175.440 175.510 -0.053 0.000 0.971 289 N CA -0.182 52.843 53.050 -0.041 0.000 0.938 289 N CB 1.313 39.786 38.487 -0.024 0.000 1.131 289 N HN 0.624 nan 8.380 nan 0.000 0.505 290 R N 0.626 121.099 120.500 -0.045 0.000 2.744 290 R HA 0.404 4.742 4.340 -0.003 0.000 0.279 290 R C -0.419 175.937 176.300 0.093 0.000 0.977 290 R CA -0.915 55.165 56.100 -0.034 0.000 0.906 290 R CB 2.509 32.671 30.300 -0.230 0.000 1.197 290 R HN 0.291 nan 8.270 nan 0.000 0.463 291 K N 3.419 123.907 120.400 0.147 0.000 2.205 291 K HA 0.276 4.593 4.320 -0.003 0.000 0.279 291 K C -2.019 174.743 176.600 0.270 0.000 1.027 291 K CA -1.738 54.650 56.287 0.168 0.000 0.932 291 K CB 0.862 33.436 32.500 0.125 0.000 1.032 291 K HN 0.291 nan 8.250 nan 0.000 0.466 292 P HA -0.028 nan 4.420 nan 0.000 0.270 292 P C -0.490 176.846 177.300 0.061 0.000 1.223 292 P CA 0.003 63.216 63.100 0.188 0.000 0.785 292 P CB 0.656 32.475 31.700 0.199 0.000 0.923 293 L N 0.932 122.090 121.223 -0.109 0.000 2.439 293 L HA 0.286 4.624 4.340 -0.003 0.000 0.259 293 L C 1.215 178.058 176.870 -0.046 0.000 1.129 293 L CA -0.603 54.161 54.840 -0.127 0.000 0.803 293 L CB 0.146 42.038 42.059 -0.279 0.000 1.161 293 L HN 0.381 nan 8.230 nan 0.000 0.462 294 Q N 0.397 120.173 119.800 -0.040 0.000 2.215 294 Q HA 0.408 4.746 4.340 -0.003 0.000 0.256 294 Q C 0.014 175.986 176.000 -0.048 0.000 0.972 294 Q CA -0.526 55.258 55.803 -0.031 0.000 0.889 294 Q CB 2.157 30.883 28.738 -0.021 0.000 1.281 294 Q HN 0.589 nan 8.270 nan 0.000 0.456 295 R N -0.127 120.340 120.500 -0.055 0.000 2.771 295 R HA 0.223 4.561 4.340 -0.003 0.000 0.177 295 R C 0.107 176.360 176.300 -0.078 0.000 0.937 295 R CA -0.145 55.915 56.100 -0.067 0.000 1.536 295 R CB 0.414 30.670 30.300 -0.073 0.000 1.696 295 R HN 0.632 nan 8.270 nan 0.000 0.550 296 K N 1.046 121.397 120.400 -0.081 0.000 3.404 296 K HA -0.284 4.034 4.320 -0.003 0.000 0.197 296 K C -1.253 175.284 176.600 -0.104 0.000 1.428 296 K CA 2.177 58.413 56.287 -0.085 0.000 0.493 296 K CB -1.130 31.326 32.500 -0.073 0.000 0.716 296 K HN 0.481 nan 8.250 nan 0.000 0.696 297 K N 0.129 120.462 120.400 -0.111 0.000 2.818 297 K HA 0.310 4.628 4.320 -0.003 0.000 0.287 297 K C -1.842 174.666 176.600 -0.154 0.000 1.061 297 K CA -1.113 55.086 56.287 -0.145 0.000 0.858 297 K CB 1.129 33.560 32.500 -0.115 0.000 1.456 297 K HN 0.280 nan 8.250 nan 0.000 0.364 298 K N 1.505 121.756 120.400 -0.249 0.000 2.270 298 K HA 0.266 4.584 4.320 -0.003 0.000 0.276 298 K C -0.440 176.124 176.600 -0.061 0.000 1.023 298 K CA -0.767 55.393 56.287 -0.211 0.000 0.955 298 K CB 0.633 32.879 32.500 -0.424 0.000 0.975 298 K HN 0.348 nan 8.250 nan 0.000 0.471 299 R N 2.933 123.427 120.500 -0.010 0.000 2.346 299 R HA 0.495 4.833 4.340 -0.003 0.000 0.311 299 R C -0.232 176.117 176.300 0.081 0.000 0.983 299 R CA -0.582 55.536 56.100 0.029 0.000 0.880 299 R CB 0.667 30.968 30.300 0.002 0.000 1.100 299 R HN 0.737 nan 8.270 nan 0.000 0.453 300 I N 1.492 122.123 120.570 0.102 0.000 2.827 300 I HA 0.425 4.593 4.170 -0.003 0.000 0.298 300 I C -1.640 174.535 176.117 0.097 0.000 1.235 300 I CA -1.135 60.243 61.300 0.131 0.000 1.021 300 I CB 2.340 40.443 38.000 0.172 0.000 1.259 300 I HN 0.488 nan 8.210 nan 0.000 0.427 301 F N 7.130 127.098 119.950 0.031 0.000 2.332 301 F HA 0.820 5.345 4.527 -0.003 0.000 0.368 301 F C -0.367 175.479 175.800 0.077 0.000 1.110 301 F CA -0.173 57.819 58.000 -0.014 0.000 1.087 301 F CB 0.892 39.848 39.000 -0.073 0.000 1.235 301 F HN 0.562 nan 8.300 nan 0.000 0.470 302 A N 4.970 127.615 122.820 -0.292 0.000 2.587 302 A HA 0.814 5.132 4.320 -0.003 0.000 0.293 302 A C -1.528 175.963 177.584 -0.155 0.000 1.087 302 A CA -0.391 51.630 52.037 -0.025 0.000 0.692 302 A CB 1.464 20.467 19.000 0.005 0.000 1.291 302 A HN 1.065 nan 8.150 nan 0.000 0.407 303 V N -0.946 118.993 119.914 0.040 0.000 3.074 303 V HA 1.006 5.123 4.120 -0.003 0.000 0.314 303 V C -0.167 175.968 176.094 0.068 0.000 1.117 303 V CA -0.106 62.205 62.300 0.018 0.000 1.014 303 V CB 1.422 33.287 31.823 0.071 0.000 1.057 303 V HN 1.884 nan 8.190 nan 0.000 0.438 304 S N 0.861 116.620 115.700 0.099 0.000 2.607 304 S HA 0.910 5.378 4.470 -0.003 0.000 0.273 304 S C -0.441 174.250 174.600 0.151 0.000 1.148 304 S CA -0.033 58.231 58.200 0.107 0.000 0.833 304 S CB 1.637 64.883 63.200 0.077 0.000 1.130 304 S HN 2.136 nan 8.310 nan 0.000 0.470 305 S N -0.318 115.411 115.700 0.049 0.000 2.751 305 S HA 0.726 5.194 4.470 -0.003 0.000 0.310 305 S C -2.535 172.002 174.600 -0.105 0.000 1.128 305 S CA -1.669 56.486 58.200 -0.073 0.000 0.931 305 S CB 0.828 63.983 63.200 -0.075 0.000 1.177 305 S HN 0.416 nan 8.310 nan 0.000 0.530 306 P HA -0.048 nan 4.420 nan 0.000 0.216 306 P C 1.266 178.544 177.300 -0.036 0.000 1.150 306 P CA 1.646 64.663 63.100 -0.139 0.000 0.837 306 P CB -0.008 31.516 31.700 -0.292 0.000 0.786 307 S N -3.568 112.103 115.700 -0.048 0.000 2.539 307 S HA 0.218 4.686 4.470 -0.003 0.000 0.221 307 S C 0.627 175.235 174.600 0.013 0.000 0.987 307 S CA -0.124 58.079 58.200 0.004 0.000 0.929 307 S CB -0.118 63.088 63.200 0.010 0.000 0.832 307 S HN -0.058 nan 8.310 nan 0.000 0.492 308 K N 0.728 121.132 120.400 0.007 0.000 2.482 308 K HA 0.515 4.832 4.320 -0.003 0.000 0.251 308 K C -2.197 174.419 176.600 0.027 0.000 0.936 308 K CA -0.726 55.571 56.287 0.017 0.000 0.791 308 K CB 2.135 34.644 32.500 0.015 0.000 1.213 308 K HN 0.171 nan 8.250 nan 0.000 0.428 309 L N 4.024 125.261 121.223 0.024 0.000 2.298 309 L HA 0.393 4.731 4.340 -0.003 0.000 0.284 309 L C -1.341 175.552 176.870 0.038 0.000 1.013 309 L CA -0.567 54.288 54.840 0.024 0.000 0.824 309 L CB 1.673 43.727 42.059 -0.008 0.000 1.221 309 L HN 0.300 nan 8.230 nan 0.000 0.418 310 V N 4.393 124.345 119.914 0.064 0.000 2.328 310 V HA 0.463 4.581 4.120 -0.003 0.000 0.278 310 V C 0.202 176.377 176.094 0.134 0.000 1.021 310 V CA -0.423 61.924 62.300 0.078 0.000 0.838 310 V CB 1.302 33.146 31.823 0.035 0.000 0.999 310 V HN 0.825 nan 8.190 nan 0.000 0.447 311 T N 5.239 119.890 114.554 0.162 0.000 2.837 311 T HA 0.461 4.809 4.350 -0.003 0.000 0.285 311 T C 0.054 174.872 174.700 0.197 0.000 0.984 311 T CA -0.086 62.154 62.100 0.233 0.000 1.049 311 T CB 0.679 69.658 68.868 0.184 0.000 0.947 311 T HN 0.380 nan 8.240 nan 0.000 0.472 312 F N 3.269 123.297 119.950 0.129 0.000 2.666 312 F HA 0.154 4.679 4.527 -0.003 0.000 0.362 312 F C 1.018 176.824 175.800 0.010 0.000 1.190 312 F CA -0.642 57.360 58.000 0.003 0.000 1.328 312 F CB -0.086 38.946 39.000 0.052 0.000 1.682 312 F HN 0.562 nan 8.300 nan 0.000 0.623 313 D N -1.278 119.206 120.400 0.140 0.000 2.501 313 D HA 0.045 4.682 4.640 -0.003 0.000 0.224 313 D C 0.170 176.588 176.300 0.196 0.000 1.202 313 D CA 0.006 54.109 54.000 0.172 0.000 0.829 313 D CB -0.220 40.694 40.800 0.188 0.000 1.023 313 D HN 0.401 nan 8.370 nan 0.000 0.499 314 H N -2.661 116.418 119.070 0.014 0.000 2.981 314 H HA 0.306 4.859 4.556 -0.004 0.000 0.327 314 H C -1.534 173.798 175.328 0.005 0.000 1.342 314 H CA -1.179 54.886 56.048 0.028 0.000 1.123 314 H CB 0.016 29.785 29.762 0.010 0.000 1.851 314 H HN -0.128 nan 8.280 nan 0.000 0.531 315 F N 2.107 121.999 119.950 -0.096 0.000 2.541 315 F HA 0.284 4.810 4.527 -0.002 0.000 0.378 315 F C -0.377 175.270 175.800 -0.256 0.000 1.068 315 F CA -0.043 57.869 58.000 -0.147 0.000 1.199 315 F CB 0.309 39.290 39.000 -0.031 0.000 1.091 315 F HN 0.301 nan 8.300 nan 0.000 0.555 316 V N 7.754 127.050 119.914 -1.029 0.000 2.364 316 V HA 0.200 4.318 4.120 -0.003 0.000 0.272 316 V C -0.287 175.417 176.094 -0.650 0.000 1.036 316 V CA -0.825 60.993 62.300 -0.803 0.000 0.880 316 V CB 1.157 32.340 31.823 -1.067 0.000 0.991 316 V HN 0.492 nan 8.190 nan 0.000 0.460 317 V N 7.236 127.010 119.914 -0.234 0.000 2.408 317 V HA 0.341 4.459 4.120 -0.003 0.000 0.267 317 V C 0.160 176.216 176.094 -0.064 0.000 1.047 317 V CA -0.069 62.201 62.300 -0.050 0.000 0.937 317 V CB 1.009 32.887 31.823 0.092 0.000 0.999 317 V HN 0.642 nan 8.190 nan 0.000 0.472 318 I N 4.803 125.343 120.570 -0.050 0.000 2.330 318 I HA 0.365 4.533 4.170 -0.003 0.000 0.286 318 I C 1.150 177.263 176.117 -0.007 0.000 1.025 318 I CA -0.274 61.009 61.300 -0.028 0.000 1.197 318 I CB 1.247 39.234 38.000 -0.022 0.000 1.358 318 I HN 0.696 nan 8.210 nan 0.000 0.467 319 G N 4.814 113.611 108.800 -0.005 0.000 2.272 319 G HA2 0.008 3.966 3.960 -0.003 0.000 0.247 319 G HA3 0.008 3.966 3.960 -0.003 0.000 0.247 319 G C 0.896 175.783 174.900 -0.021 0.000 1.272 319 G CA -0.270 44.827 45.100 -0.004 0.000 0.921 319 G HN 0.913 nan 8.290 nan 0.000 0.495 320 E N 2.140 122.327 120.200 -0.021 0.000 2.442 320 E HA -0.029 4.319 4.350 -0.003 0.000 0.195 320 E C 1.857 178.425 176.600 -0.053 0.000 1.030 320 E CA -0.209 56.166 56.400 -0.041 0.000 0.869 320 E CB 0.043 29.722 29.700 -0.035 0.000 0.857 320 E HN 0.599 nan 8.360 nan 0.000 0.505 321 R N 0.899 121.376 120.500 -0.039 0.000 2.159 321 R HA -0.003 4.335 4.340 -0.003 0.000 0.237 321 R C 0.860 177.132 176.300 -0.047 0.000 1.131 321 R CA 0.906 56.984 56.100 -0.037 0.000 0.982 321 R CB -0.457 29.832 30.300 -0.018 0.000 0.868 321 R HN 0.253 nan 8.270 nan 0.000 0.453 322 I N 2.531 123.062 120.570 -0.065 0.000 2.270 322 I HA 0.017 4.185 4.170 -0.003 0.000 0.300 322 I C -0.099 175.937 176.117 -0.135 0.000 1.186 322 I CA 0.026 61.273 61.300 -0.089 0.000 1.431 322 I CB -0.291 37.641 38.000 -0.114 0.000 1.485 322 I HN 0.082 nan 8.210 nan 0.000 0.650 323 N N 7.562 126.203 118.700 -0.098 0.000 2.752 323 N HA 0.169 4.907 4.740 -0.003 0.000 0.268 323 N C -2.137 173.322 175.510 -0.085 0.000 1.190 323 N CA -1.211 51.769 53.050 -0.118 0.000 0.897 323 N CB 2.238 40.651 38.487 -0.124 0.000 1.515 323 N HN 0.003 nan 8.380 nan 0.000 0.567 324 P HA -0.033 nan 4.420 nan 0.000 0.222 324 P C 0.306 177.489 177.300 -0.195 0.000 1.147 324 P CA 0.383 63.459 63.100 -0.040 0.000 0.790 324 P CB 0.125 31.884 31.700 0.097 0.000 0.780 325 A N 0.795 123.457 122.820 -0.264 0.000 2.563 325 A HA 0.321 4.639 4.320 -0.003 0.000 0.256 325 A C 1.518 178.980 177.584 -0.203 0.000 1.056 325 A CA 0.757 52.623 52.037 -0.286 0.000 0.775 325 A CB -1.549 17.291 19.000 -0.267 0.000 0.973 325 A HN 0.411 nan 8.150 nan 0.000 0.516 326 G N 2.681 111.368 108.800 -0.189 0.000 2.198 326 G HA2 -0.259 3.699 3.960 -0.003 0.000 0.260 326 G HA3 -0.259 3.699 3.960 -0.003 0.000 0.260 326 G C 0.215 175.080 174.900 -0.059 0.000 1.025 326 G CA 0.643 45.674 45.100 -0.115 0.000 0.769 326 G HN 0.999 nan 8.290 nan 0.000 0.507 327 R N -0.320 120.159 120.500 -0.035 0.000 2.513 327 R HA 0.279 4.617 4.340 -0.003 0.000 0.283 327 R C 1.417 177.780 176.300 0.105 0.000 1.535 327 R CA -0.554 55.562 56.100 0.027 0.000 1.315 327 R CB 0.742 31.056 30.300 0.023 0.000 1.163 327 R HN 0.245 nan 8.270 nan 0.000 0.573 328 K N 0.949 121.408 120.400 0.097 0.000 2.015 328 K HA -0.271 4.047 4.320 -0.003 0.000 0.216 328 K C 1.778 178.456 176.600 0.130 0.000 1.052 328 K CA 1.642 58.008 56.287 0.133 0.000 0.937 328 K CB 0.041 32.590 32.500 0.083 0.000 0.719 328 K HN 0.024 nan 8.250 nan 0.000 0.446 329 K N 1.543 121.994 120.400 0.086 0.000 2.009 329 K HA -0.154 4.164 4.320 -0.003 0.000 0.210 329 K C 2.025 178.678 176.600 0.087 0.000 1.049 329 K CA 1.229 57.557 56.287 0.068 0.000 0.929 329 K CB -0.694 31.836 32.500 0.049 0.000 0.714 329 K HN 0.085 nan 8.250 nan 0.000 0.440 330 L N 0.346 121.636 121.223 0.111 0.000 2.017 330 L HA -0.123 4.215 4.340 -0.003 0.000 0.208 330 L C 2.210 179.211 176.870 0.218 0.000 1.073 330 L CA 2.017 56.939 54.840 0.138 0.000 0.745 330 L CB -0.871 41.261 42.059 0.122 0.000 0.894 330 L HN 0.521 nan 8.230 nan 0.000 0.432 331 W N 0.037 121.344 121.300 0.011 0.000 2.342 331 W HA -0.273 4.385 4.660 -0.003 0.000 0.297 331 W C 2.101 178.623 176.519 0.003 0.000 1.213 331 W CA 1.336 58.689 57.345 0.013 0.000 1.251 331 W CB -0.017 29.445 29.460 0.003 0.000 1.136 331 W HN 0.383 nan 8.180 nan 0.000 0.526 332 A N 0.791 123.595 122.820 -0.026 0.000 1.855 332 A HA -0.230 4.087 4.320 -0.003 0.000 0.215 332 A C 1.778 179.243 177.584 -0.198 0.000 1.191 332 A CA 1.799 53.717 52.037 -0.197 0.000 0.613 332 A CB -0.979 17.977 19.000 -0.073 0.000 0.829 332 A HN 0.248 nan 8.150 nan 0.000 0.442 333 E N -0.210 119.941 120.200 -0.082 0.000 2.118 333 E HA -0.184 4.164 4.350 -0.003 0.000 0.195 333 E C 2.027 178.550 176.600 -0.129 0.000 0.992 333 E CA 1.184 57.542 56.400 -0.070 0.000 0.804 333 E CB -0.509 29.198 29.700 0.011 0.000 0.741 333 E HN 0.705 nan 8.360 nan 0.000 0.458 334 M N 0.315 119.859 119.600 -0.094 0.000 2.117 334 M HA -0.197 4.281 4.480 -0.003 0.000 0.262 334 M C 2.217 178.242 176.300 -0.459 0.000 1.065 334 M CA 1.462 56.678 55.300 -0.141 0.000 1.114 334 M CB -0.242 32.468 32.600 0.184 0.000 1.361 334 M HN 0.076 nan 8.290 nan 0.000 0.408 335 Q N -0.043 119.463 119.800 -0.490 0.000 2.224 335 Q HA -0.127 4.211 4.340 -0.003 0.000 0.203 335 Q C 1.310 177.076 176.000 -0.389 0.000 0.970 335 Q CA 0.977 56.478 55.803 -0.503 0.000 0.865 335 Q CB 0.024 28.396 28.738 -0.609 0.000 0.922 335 Q HN 0.477 nan 8.270 nan 0.000 0.445 336 K N -0.599 119.598 120.400 -0.339 0.000 2.444 336 K HA 0.095 4.413 4.320 -0.003 0.000 0.193 336 K C 0.636 177.072 176.600 -0.274 0.000 1.024 336 K CA 0.441 56.580 56.287 -0.247 0.000 1.077 336 K CB 0.594 32.995 32.500 -0.165 0.000 0.833 336 K HN 0.280 nan 8.250 nan 0.000 0.517 337 G N 2.590 111.080 108.800 -0.516 0.000 2.176 337 G HA2 -0.259 3.699 3.960 -0.003 0.000 0.252 337 G HA3 -0.259 3.699 3.960 -0.003 0.000 0.252 337 G C -0.322 174.499 174.900 -0.132 0.000 1.024 337 G CA -0.114 44.623 45.100 -0.604 0.000 0.755 337 G HN 0.361 nan 8.290 nan 0.000 0.507 338 N N 0.505 119.152 118.700 -0.087 0.000 2.431 338 N HA 0.227 4.965 4.740 -0.003 0.000 0.265 338 N C 1.255 176.964 175.510 0.332 0.000 1.184 338 N CA 0.405 53.523 53.050 0.113 0.000 0.943 338 N CB 0.520 39.040 38.487 0.055 0.000 1.080 338 N HN 0.613 nan 8.380 nan 0.000 0.477 339 E N 2.294 122.669 120.200 0.290 0.000 2.099 339 E HA -0.022 4.326 4.350 -0.003 0.000 0.191 339 E C 0.801 177.502 176.600 0.168 0.000 0.962 339 E CA 0.293 56.850 56.400 0.260 0.000 0.826 339 E CB 0.169 30.006 29.700 0.227 0.000 0.788 339 E HN 0.568 nan 8.360 nan 0.000 0.461 340 E N 1.096 121.373 120.200 0.129 0.000 2.209 340 E HA -0.177 4.171 4.350 -0.003 0.000 0.196 340 E C 1.990 178.641 176.600 0.084 0.000 0.993 340 E CA 0.575 57.030 56.400 0.091 0.000 0.819 340 E CB -0.068 29.673 29.700 0.069 0.000 0.745 340 E HN 0.314 nan 8.360 nan 0.000 0.477 341 I N -0.106 120.522 120.570 0.097 0.000 2.353 341 I HA -0.216 3.952 4.170 -0.003 0.000 0.248 341 I C 2.003 178.173 176.117 0.089 0.000 1.119 341 I CA 0.702 62.052 61.300 0.084 0.000 1.417 341 I CB 0.166 38.218 38.000 0.086 0.000 1.078 341 I HN -0.107 nan 8.210 nan 0.000 0.421 342 V N 1.316 121.301 119.914 0.118 0.000 2.548 342 V HA -0.240 3.878 4.120 -0.003 0.000 0.249 342 V C 2.295 178.430 176.094 0.069 0.000 1.055 342 V CA 1.643 64.002 62.300 0.098 0.000 1.065 342 V CB -0.295 31.604 31.823 0.126 0.000 0.681 342 V HN 0.377 nan 8.190 nan 0.000 0.462 343 I N 0.143 120.759 120.570 0.076 0.000 2.286 343 I HA -0.236 3.932 4.170 -0.003 0.000 0.248 343 I C 2.558 178.704 176.117 0.048 0.000 1.115 343 I CA 1.485 62.822 61.300 0.062 0.000 1.392 343 I CB -0.306 37.733 38.000 0.064 0.000 1.065 343 I HN 0.266 nan 8.210 nan 0.000 0.418 344 K N 1.232 121.661 120.400 0.049 0.000 2.026 344 K HA -0.188 4.130 4.320 -0.003 0.000 0.208 344 K C 2.026 178.646 176.600 0.033 0.000 1.048 344 K CA 1.544 57.854 56.287 0.039 0.000 0.929 344 K CB -0.189 32.334 32.500 0.039 0.000 0.713 344 K HN 0.103 nan 8.250 nan 0.000 0.439 345 E N 0.016 120.236 120.200 0.034 0.000 2.153 345 E HA -0.135 4.213 4.350 -0.003 0.000 0.194 345 E C 1.859 178.471 176.600 0.019 0.000 0.988 345 E CA 1.145 57.559 56.400 0.024 0.000 0.811 345 E CB -0.184 29.529 29.700 0.022 0.000 0.746 345 E HN 0.429 nan 8.360 nan 0.000 0.466 346 A N 1.664 124.498 122.820 0.023 0.000 1.855 346 A HA -0.204 4.113 4.320 -0.003 0.000 0.215 346 A C 2.083 179.681 177.584 0.023 0.000 1.191 346 A CA 1.691 53.741 52.037 0.021 0.000 0.613 346 A CB -0.348 18.670 19.000 0.030 0.000 0.829 346 A HN 0.126 nan 8.150 nan 0.000 0.442 347 K N -0.760 119.656 120.400 0.027 0.000 2.057 347 K HA -0.103 4.215 4.320 -0.003 0.000 0.207 347 K C 2.089 178.702 176.600 0.022 0.000 1.049 347 K CA 1.778 58.081 56.287 0.025 0.000 0.931 347 K CB -0.525 31.991 32.500 0.027 0.000 0.714 347 K HN 0.461 nan 8.250 nan 0.000 0.440 348 T N 1.666 116.232 114.554 0.021 0.000 2.746 348 T HA -0.169 4.179 4.350 -0.003 0.000 0.267 348 T C 1.888 176.598 174.700 0.017 0.000 1.039 348 T CA 1.310 63.420 62.100 0.018 0.000 1.142 348 T CB -0.155 68.724 68.868 0.018 0.000 0.866 348 T HN 0.297 nan 8.240 nan 0.000 0.444 349 Q N 0.212 120.021 119.800 0.015 0.000 2.084 349 Q HA -0.070 4.268 4.340 -0.003 0.000 0.202 349 Q C 2.562 178.572 176.000 0.017 0.000 0.978 349 Q CA 1.138 56.950 55.803 0.014 0.000 0.844 349 Q CB -0.357 28.387 28.738 0.010 0.000 0.898 349 Q HN 0.351 nan 8.270 nan 0.000 0.426 350 V N 1.366 121.291 119.914 0.018 0.000 2.358 350 V HA -0.239 3.879 4.120 -0.003 0.000 0.246 350 V C 1.905 178.011 176.094 0.019 0.000 1.047 350 V CA 1.836 64.147 62.300 0.019 0.000 1.035 350 V CB -0.521 31.314 31.823 0.020 0.000 0.658 350 V HN 0.361 nan 8.190 nan 0.000 0.452 351 E N 0.117 120.328 120.200 0.018 0.000 2.118 351 E HA -0.267 4.081 4.350 -0.003 0.000 0.195 351 E C 1.984 178.594 176.600 0.017 0.000 0.992 351 E CA 1.183 57.593 56.400 0.017 0.000 0.804 351 E CB -0.152 29.558 29.700 0.016 0.000 0.741 351 E HN 0.471 nan 8.360 nan 0.000 0.458 352 K N -1.058 119.353 120.400 0.018 0.000 2.487 352 K HA 0.031 4.349 4.320 -0.003 0.000 0.192 352 K C 0.897 177.512 176.600 0.025 0.000 1.027 352 K CA 0.570 56.868 56.287 0.019 0.000 1.054 352 K CB 0.748 33.259 32.500 0.018 0.000 0.824 352 K HN 0.269 nan 8.250 nan 0.000 0.510 353 G N -0.656 108.160 108.800 0.027 0.000 2.296 353 G HA2 -0.179 3.779 3.960 -0.003 0.000 0.188 353 G HA3 -0.179 3.779 3.960 -0.003 0.000 0.188 353 G C 0.079 175.002 174.900 0.039 0.000 1.000 353 G CA -0.310 44.812 45.100 0.035 0.000 0.672 353 G HN 0.366 nan 8.290 nan 0.000 0.483 354 A N 0.471 123.308 122.820 0.030 0.000 2.524 354 A HA 0.598 4.916 4.320 -0.003 0.000 0.250 354 A C 0.936 178.529 177.584 0.015 0.000 1.078 354 A CA 1.195 53.245 52.037 0.021 0.000 0.761 354 A CB 0.257 19.267 19.000 0.015 0.000 1.012 354 A HN 0.413 nan 8.150 nan 0.000 0.500 355 E N 1.054 121.254 120.200 0.001 0.000 2.415 355 E HA 0.219 4.567 4.350 -0.003 0.000 0.197 355 E C -0.561 176.036 176.600 -0.006 0.000 1.007 355 E CA 0.342 56.741 56.400 -0.002 0.000 0.890 355 E CB 0.505 30.199 29.700 -0.011 0.000 0.891 355 E HN 0.525 nan 8.360 nan 0.000 0.496 356 V N 1.165 121.073 119.914 -0.010 0.000 2.971 356 V HA 0.362 4.480 4.120 -0.003 0.000 0.309 356 V C -0.954 175.142 176.094 0.004 0.000 1.130 356 V CA -0.796 61.510 62.300 0.009 0.000 0.964 356 V CB 2.327 34.160 31.823 0.017 0.000 1.029 356 V HN 0.019 nan 8.190 nan 0.000 0.427 357 L N 2.173 123.402 121.223 0.009 0.000 2.356 357 L HA 0.555 4.893 4.340 -0.003 0.000 0.277 357 L C -0.667 176.183 176.870 -0.032 0.000 0.996 357 L CA -0.487 54.348 54.840 -0.008 0.000 0.822 357 L CB 1.899 43.959 42.059 0.001 0.000 1.256 357 L HN 0.631 nan 8.230 nan 0.000 0.413 358 D N 2.021 122.388 120.400 -0.054 0.000 2.345 358 D HA 0.393 5.031 4.640 -0.003 0.000 0.247 358 D C -0.973 175.254 176.300 -0.123 0.000 1.108 358 D CA 0.120 54.065 54.000 -0.091 0.000 0.894 358 D CB 1.440 42.184 40.800 -0.093 0.000 1.203 358 D HN 0.105 nan 8.370 nan 0.000 0.430 359 V N 5.030 124.845 119.914 -0.166 0.000 2.482 359 V HA 0.368 4.486 4.120 -0.003 0.000 0.295 359 V C -0.321 175.545 176.094 -0.381 0.000 1.026 359 V CA -0.959 61.176 62.300 -0.275 0.000 0.856 359 V CB 1.385 33.080 31.823 -0.213 0.000 1.001 359 V HN 0.639 nan 8.190 nan 0.000 0.424 360 N N 3.504 121.917 118.700 -0.479 0.000 2.225 360 N HA 0.488 5.226 4.740 -0.003 0.000 0.298 360 N C -1.060 174.167 175.510 -0.471 0.000 1.076 360 N CA -0.457 52.376 53.050 -0.362 0.000 0.792 360 N CB 2.248 40.619 38.487 -0.194 0.000 1.498 360 N HN 0.430 nan 8.380 nan 0.000 0.474 361 F N 1.729 121.723 119.950 0.072 0.000 2.772 361 F HA 0.324 4.849 4.527 -0.003 0.000 0.302 361 F C 1.641 177.557 175.800 0.193 0.000 1.136 361 F CA 0.223 58.330 58.000 0.178 0.000 1.322 361 F CB 0.270 39.393 39.000 0.205 0.000 0.967 361 F HN 0.804 nan 8.300 nan 0.000 0.513 362 G N 1.536 110.388 108.800 0.088 0.000 2.622 362 G HA2 -0.351 3.607 3.960 -0.003 0.000 0.307 362 G HA3 -0.351 3.607 3.960 -0.003 0.000 0.307 362 G C 0.211 175.080 174.900 -0.051 0.000 1.226 362 G CA -0.050 44.936 45.100 -0.191 0.000 0.997 362 G HN 0.215 nan 8.290 nan 0.000 0.551 363 I N 2.363 122.888 120.570 -0.075 0.000 2.372 363 I HA 0.145 4.313 4.170 -0.003 0.000 0.298 363 I C 1.525 177.812 176.117 0.282 0.000 1.137 363 I CA 0.169 61.545 61.300 0.128 0.000 1.314 363 I CB 0.594 38.706 38.000 0.187 0.000 1.444 363 I HN 0.619 nan 8.210 nan 0.000 0.541 364 E N 2.740 123.053 120.200 0.188 0.000 2.209 364 E HA -0.214 4.134 4.350 -0.003 0.000 0.196 364 E C 2.054 178.725 176.600 0.119 0.000 0.993 364 E CA 1.568 58.070 56.400 0.170 0.000 0.819 364 E CB 0.035 29.808 29.700 0.122 0.000 0.745 364 E HN 0.803 nan 8.360 nan 0.000 0.477 365 S N 0.356 116.119 115.700 0.104 0.000 2.547 365 S HA -0.086 4.382 4.470 -0.003 0.000 0.235 365 S C 1.596 176.235 174.600 0.066 0.000 0.980 365 S CA 0.559 58.799 58.200 0.067 0.000 0.941 365 S CB 0.151 63.385 63.200 0.056 0.000 0.763 365 S HN 0.114 nan 8.310 nan 0.000 0.532 366 Q N 0.229 120.098 119.800 0.114 0.000 2.282 366 Q HA 0.401 4.739 4.340 -0.003 0.000 0.206 366 Q C -0.233 175.759 176.000 -0.015 0.000 0.878 366 Q CA 0.102 55.942 55.803 0.062 0.000 0.944 366 Q CB 0.496 29.318 28.738 0.141 0.000 1.100 366 Q HN 0.511 nan 8.270 nan 0.000 0.509 367 I N 0.928 121.517 120.570 0.033 0.000 2.530 367 I HA 0.210 4.378 4.170 -0.003 0.000 0.297 367 I C 0.112 176.208 176.117 -0.035 0.000 1.011 367 I CA -1.099 60.196 61.300 -0.009 0.000 1.107 367 I CB 1.752 39.815 38.000 0.105 0.000 1.285 367 I HN -0.131 nan 8.210 nan 0.000 0.436 368 D N 4.275 124.641 120.400 -0.057 0.000 2.371 368 D HA 0.046 4.684 4.640 -0.003 0.000 0.256 368 D C 1.333 177.616 176.300 -0.028 0.000 1.193 368 D CA -0.114 53.863 54.000 -0.039 0.000 0.881 368 D CB 1.417 42.194 40.800 -0.039 0.000 1.143 368 D HN 0.403 nan 8.370 nan 0.000 0.473 369 V N 3.289 123.169 119.914 -0.056 0.000 2.568 369 V HA -0.221 3.897 4.120 -0.003 0.000 0.253 369 V C 2.021 178.063 176.094 -0.087 0.000 1.072 369 V CA 1.266 63.512 62.300 -0.090 0.000 1.084 369 V CB -0.580 31.198 31.823 -0.076 0.000 0.676 369 V HN 0.459 nan 8.190 nan 0.000 0.469 370 R N -0.868 119.604 120.500 -0.047 0.000 2.115 370 R HA -0.055 4.283 4.340 -0.003 0.000 0.230 370 R C 2.274 178.561 176.300 -0.022 0.000 1.111 370 R CA 1.777 57.850 56.100 -0.044 0.000 0.976 370 R CB -0.586 29.693 30.300 -0.036 0.000 0.870 370 R HN 0.705 nan 8.270 nan 0.000 0.445 371 Y N 1.171 121.393 120.300 -0.130 0.000 2.200 371 Y HA -0.194 4.354 4.550 -0.004 0.000 0.290 371 Y C 2.120 177.928 175.900 -0.154 0.000 1.137 371 Y CA 1.110 59.144 58.100 -0.110 0.000 1.163 371 Y CB -0.002 38.403 38.460 -0.092 0.000 0.988 371 Y HN -0.246 nan 8.280 nan 0.000 0.518 372 V N 0.954 120.672 119.914 -0.327 0.000 2.261 372 V HA -0.323 3.795 4.120 -0.003 0.000 0.246 372 V C 2.120 178.056 176.094 -0.263 0.000 1.047 372 V CA 2.420 64.357 62.300 -0.606 0.000 1.015 372 V CB -0.643 30.789 31.823 -0.652 0.000 0.642 372 V HN 0.449 nan 8.190 nan 0.000 0.446 373 E N -0.370 119.723 120.200 -0.178 0.000 2.118 373 E HA -0.284 4.064 4.350 -0.003 0.000 0.195 373 E C 2.302 178.861 176.600 -0.069 0.000 0.992 373 E CA 1.425 57.762 56.400 -0.104 0.000 0.804 373 E CB -0.141 29.505 29.700 -0.090 0.000 0.741 373 E HN 0.495 nan 8.360 nan 0.000 0.458 374 K N 0.285 120.620 120.400 -0.108 0.000 2.062 374 K HA -0.080 4.238 4.320 -0.003 0.000 0.205 374 K C 2.088 178.680 176.600 -0.014 0.000 1.051 374 K CA 0.568 56.803 56.287 -0.088 0.000 0.941 374 K CB 0.145 32.553 32.500 -0.153 0.000 0.719 374 K HN 0.032 nan 8.250 nan 0.000 0.440 375 I N 1.028 121.532 120.570 -0.110 0.000 2.226 375 I HA -0.221 3.947 4.170 -0.003 0.000 0.245 375 I C 2.259 178.436 176.117 0.101 0.000 1.100 375 I CA 1.159 62.443 61.300 -0.027 0.000 1.374 375 I CB -0.815 37.150 38.000 -0.060 0.000 1.057 375 I HN -0.023 nan 8.210 nan 0.000 0.413 376 V N 0.726 120.712 119.914 0.120 0.000 2.343 376 V HA -0.290 3.827 4.120 -0.003 0.000 0.247 376 V C 2.603 178.785 176.094 0.146 0.000 1.051 376 V CA 1.986 64.393 62.300 0.178 0.000 1.036 376 V CB -0.702 31.223 31.823 0.171 0.000 0.654 376 V HN 0.511 nan 8.190 nan 0.000 0.451 377 Q N -0.604 119.272 119.800 0.127 0.000 2.123 377 Q HA -0.170 4.168 4.340 -0.003 0.000 0.199 377 Q C 2.144 178.313 176.000 0.282 0.000 0.966 377 Q CA 2.034 57.945 55.803 0.180 0.000 0.845 377 Q CB -0.064 28.803 28.738 0.215 0.000 0.907 377 Q HN 0.638 nan 8.270 nan 0.000 0.439 378 T N 1.443 116.151 114.554 0.258 0.000 2.770 378 T HA -0.023 4.325 4.350 -0.003 0.000 0.258 378 T C 1.839 176.667 174.700 0.215 0.000 1.039 378 T CA 1.039 63.304 62.100 0.276 0.000 1.143 378 T CB -0.207 68.814 68.868 0.254 0.000 0.866 378 T HN 0.232 nan 8.240 nan 0.000 0.428 379 L N 0.949 122.259 121.223 0.145 0.000 2.043 379 L HA -0.109 4.229 4.340 -0.003 0.000 0.212 379 L C -0.596 176.314 176.870 0.066 0.000 1.075 379 L CA 1.544 56.445 54.840 0.101 0.000 0.752 379 L CB -1.822 40.290 42.059 0.088 0.000 0.891 379 L HN 0.216 nan 8.230 nan 0.000 0.432 380 P HA -0.173 nan 4.420 nan 0.000 0.218 380 P C 1.100 178.285 177.300 -0.192 0.000 1.149 380 P CA 1.455 64.477 63.100 -0.130 0.000 0.817 380 P CB 0.010 31.514 31.700 -0.326 0.000 0.785 381 Y N -0.985 119.318 120.300 0.005 0.000 2.231 381 Y HA -0.111 4.437 4.550 -0.003 0.000 0.294 381 Y C 2.302 178.205 175.900 0.004 0.000 1.120 381 Y CA 0.881 58.983 58.100 0.004 0.000 1.141 381 Y CB -1.015 37.447 38.460 0.003 0.000 1.022 381 Y HN -0.199 nan 8.280 nan 0.000 0.523 382 V N -2.785 117.228 119.914 0.165 0.000 2.649 382 V HA -0.086 4.032 4.120 -0.003 0.000 0.248 382 V C 1.900 178.030 176.094 0.061 0.000 1.054 382 V CA 1.612 63.967 62.300 0.092 0.000 1.073 382 V CB -0.693 31.170 31.823 0.067 0.000 0.699 382 V HN 0.389 nan 8.190 nan 0.000 0.463 383 S N -0.537 115.195 115.700 0.054 0.000 2.503 383 S HA 0.033 4.500 4.470 -0.003 0.000 0.217 383 S C 1.316 175.932 174.600 0.027 0.000 0.999 383 S CA 0.587 58.810 58.200 0.038 0.000 0.914 383 S CB -0.431 62.792 63.200 0.038 0.000 0.782 383 S HN 0.654 nan 8.310 nan 0.000 0.520 384 N N 0.018 118.729 118.700 0.018 0.000 2.951 384 N HA -0.146 4.591 4.740 -0.003 0.000 0.213 384 N C 0.177 175.682 175.510 -0.009 0.000 0.877 384 N CA 1.392 54.442 53.050 -0.000 0.000 1.042 384 N CB -1.828 36.667 38.487 0.014 0.000 1.005 384 N HN 0.765 nan 8.380 nan 0.000 0.604 385 V N -1.872 118.047 119.914 0.009 0.000 2.966 385 V HA 0.798 4.916 4.120 -0.003 0.000 0.317 385 V C -2.319 173.809 176.094 0.055 0.000 1.070 385 V CA -1.779 60.536 62.300 0.025 0.000 1.008 385 V CB 1.725 33.564 31.823 0.028 0.000 1.070 385 V HN -0.208 nan 8.190 nan 0.000 0.457 386 P HA 0.406 nan 4.420 nan 0.000 0.272 386 P C -0.859 176.526 177.300 0.143 0.000 1.240 386 P CA -0.163 63.043 63.100 0.176 0.000 0.791 386 P CB 0.410 32.195 31.700 0.142 0.000 0.978 387 L N 0.274 121.594 121.223 0.161 0.000 2.330 387 L HA 0.536 4.874 4.340 -0.003 0.000 0.271 387 L C 0.417 177.230 176.870 -0.095 0.000 1.013 387 L CA -0.707 54.156 54.840 0.038 0.000 0.816 387 L CB 1.842 43.965 42.059 0.107 0.000 1.287 387 L HN 0.257 nan 8.230 nan 0.000 0.435 388 S N 2.414 118.065 115.700 -0.081 0.000 2.448 388 S HA 0.514 4.982 4.470 -0.003 0.000 0.320 388 S C -0.545 173.958 174.600 -0.162 0.000 1.071 388 S CA -0.665 57.463 58.200 -0.120 0.000 1.113 388 S CB 0.085 63.232 63.200 -0.087 0.000 0.972 388 S HN 0.445 nan 8.310 nan 0.000 0.465 389 L N 4.730 125.832 121.223 -0.203 0.000 2.363 389 L HA 0.334 4.672 4.340 -0.003 0.000 0.286 389 L C 0.241 176.866 176.870 -0.408 0.000 1.106 389 L CA -0.443 54.298 54.840 -0.165 0.000 0.859 389 L CB 0.349 42.428 42.059 0.033 0.000 1.223 389 L HN 0.585 nan 8.230 nan 0.000 0.446 390 D N 5.561 125.800 120.400 -0.269 0.000 2.524 390 D HA 0.384 5.022 4.640 -0.003 0.000 0.222 390 D C -0.455 175.759 176.300 -0.143 0.000 1.142 390 D CA -0.043 53.782 54.000 -0.293 0.000 0.973 390 D CB 0.219 40.895 40.800 -0.207 0.000 1.025 390 D HN 0.290 nan 8.370 nan 0.000 0.519 391 I N 2.168 122.650 120.570 -0.146 0.000 2.545 391 I HA 0.179 4.347 4.170 -0.003 0.000 0.292 391 I C 1.241 177.465 176.117 0.177 0.000 1.040 391 I CA -0.599 60.779 61.300 0.130 0.000 1.068 391 I CB 2.448 40.635 38.000 0.310 0.000 1.251 391 I HN 0.110 nan 8.210 nan 0.000 0.424 392 Q N 2.558 122.439 119.800 0.135 0.000 2.274 392 Q HA 0.084 4.422 4.340 -0.003 0.000 0.198 392 Q C 0.844 176.908 176.000 0.106 0.000 0.955 392 Q CA 0.204 56.073 55.803 0.110 0.000 0.859 392 Q CB 0.128 28.900 28.738 0.056 0.000 0.956 392 Q HN 0.588 nan 8.270 nan 0.000 0.516 393 N N 1.444 120.193 118.700 0.083 0.000 2.411 393 N HA -0.077 4.661 4.740 -0.003 0.000 0.265 393 N C 0.838 176.369 175.510 0.035 0.000 1.266 393 N CA -0.182 52.896 53.050 0.047 0.000 0.889 393 N CB 1.149 39.657 38.487 0.035 0.000 1.069 393 N HN -0.046 nan 8.380 nan 0.000 0.476 394 V N 3.636 123.552 119.914 0.003 0.000 2.515 394 V HA -0.217 3.901 4.120 -0.003 0.000 0.250 394 V C 1.993 178.051 176.094 -0.061 0.000 1.058 394 V CA 2.131 64.407 62.300 -0.041 0.000 1.064 394 V CB -0.630 31.164 31.823 -0.048 0.000 0.675 394 V HN 0.777 nan 8.190 nan 0.000 0.461 395 D N -0.441 119.934 120.400 -0.042 0.000 2.149 395 D HA -0.166 4.472 4.640 -0.003 0.000 0.201 395 D C 1.925 178.186 176.300 -0.065 0.000 0.972 395 D CA 0.873 54.842 54.000 -0.051 0.000 0.835 395 D CB -0.037 40.741 40.800 -0.036 0.000 0.966 395 D HN 0.295 nan 8.370 nan 0.000 0.476 396 L N 0.036 121.234 121.223 -0.042 0.000 2.156 396 L HA 0.004 4.342 4.340 -0.003 0.000 0.208 396 L C 2.171 179.014 176.870 -0.044 0.000 1.095 396 L CA 1.462 56.276 54.840 -0.043 0.000 0.770 396 L CB -0.707 41.346 42.059 -0.011 0.000 0.914 396 L HN 0.022 nan 8.230 nan 0.000 0.439 397 T N -0.863 113.669 114.554 -0.037 0.000 2.777 397 T HA -0.222 4.126 4.350 -0.003 0.000 0.266 397 T C 1.717 176.296 174.700 -0.200 0.000 1.040 397 T CA 1.604 63.657 62.100 -0.078 0.000 1.141 397 T CB -0.092 68.639 68.868 -0.228 0.000 0.868 397 T HN 0.489 nan 8.240 nan 0.000 0.444 398 E N 0.611 120.685 120.200 -0.209 0.000 2.110 398 E HA -0.175 4.173 4.350 -0.003 0.000 0.193 398 E C 2.387 178.755 176.600 -0.387 0.000 0.988 398 E CA 0.771 56.994 56.400 -0.294 0.000 0.804 398 E CB 0.113 29.709 29.700 -0.174 0.000 0.745 398 E HN 0.146 nan 8.360 nan 0.000 0.458 399 R N 0.191 120.540 120.500 -0.252 0.000 2.081 399 R HA -0.071 4.267 4.340 -0.003 0.000 0.235 399 R C 2.264 178.410 176.300 -0.257 0.000 1.131 399 R CA 1.241 57.194 56.100 -0.245 0.000 0.960 399 R CB -0.905 29.300 30.300 -0.159 0.000 0.856 399 R HN 0.280 nan 8.270 nan 0.000 0.436 400 A N 1.116 123.832 122.820 -0.172 0.000 1.898 400 A HA -0.064 4.254 4.320 -0.003 0.000 0.216 400 A C 2.405 179.914 177.584 -0.124 0.000 1.181 400 A CA 0.963 52.947 52.037 -0.089 0.000 0.620 400 A CB -0.527 18.496 19.000 0.037 0.000 0.819 400 A HN 0.178 nan 8.150 nan 0.000 0.442 401 L N -1.108 119.985 121.223 -0.217 0.000 2.093 401 L HA -0.170 4.168 4.340 -0.003 0.000 0.208 401 L C 2.843 179.484 176.870 -0.383 0.000 1.085 401 L CA 1.266 55.966 54.840 -0.233 0.000 0.755 401 L CB -0.445 41.454 42.059 -0.266 0.000 0.904 401 L HN 0.353 nan 8.230 nan 0.000 0.435 402 R N -0.015 120.062 120.500 -0.705 0.000 2.081 402 R HA -0.103 4.235 4.340 -0.003 0.000 0.235 402 R C 1.933 177.610 176.300 -1.038 0.000 1.131 402 R CA 1.442 57.055 56.100 -0.812 0.000 0.960 402 R CB -0.313 29.532 30.300 -0.758 0.000 0.856 402 R HN 0.312 nan 8.270 nan 0.000 0.436 403 A N -0.441 121.874 122.820 -0.841 0.000 2.345 403 A HA 0.036 4.354 4.320 -0.003 0.000 0.225 403 A C -0.153 177.270 177.584 -0.269 0.000 1.243 403 A CA -0.456 51.084 52.037 -0.829 0.000 0.875 403 A CB -0.075 18.666 19.000 -0.433 0.000 0.929 403 A HN 0.309 nan 8.150 nan 0.000 0.502 404 Y N 2.279 122.432 120.300 -0.246 0.000 2.402 404 Y HA 0.334 4.882 4.550 -0.004 0.000 0.333 404 Y C -2.134 173.749 175.900 -0.029 0.000 1.076 404 Y CA -2.134 55.914 58.100 -0.087 0.000 1.299 404 Y CB 1.001 39.420 38.460 -0.068 0.000 1.197 404 Y HN 0.116 nan 8.280 nan 0.000 0.517 405 P HA 0.299 nan 4.420 nan 0.000 0.238 405 P C -0.018 176.960 177.300 -0.537 0.000 1.794 405 P CA 0.691 63.519 63.100 -0.454 0.000 1.088 405 P CB 0.097 31.603 31.700 -0.323 0.000 1.923 406 G N 1.843 110.520 108.800 -0.205 0.000 2.291 406 G HA2 -0.016 3.942 3.960 -0.003 0.000 0.249 406 G HA3 -0.016 3.942 3.960 -0.003 0.000 0.249 406 G C -1.598 173.472 174.900 0.283 0.000 1.340 406 G CA -0.943 44.188 45.100 0.053 0.000 1.017 406 G HN 0.468 nan 8.290 nan 0.000 0.470 407 R N 0.796 121.457 120.500 0.269 0.000 2.247 407 R HA 0.593 4.931 4.340 -0.003 0.000 0.329 407 R C 0.804 177.126 176.300 0.037 0.000 1.014 407 R CA 0.279 56.445 56.100 0.111 0.000 0.907 407 R CB 0.651 30.945 30.300 -0.011 0.000 1.146 407 R HN 0.940 nan 8.270 nan 0.000 0.499 408 S N 3.560 119.135 115.700 -0.207 0.000 2.661 408 S HA 0.332 4.800 4.470 -0.003 0.000 0.265 408 S C -0.278 174.195 174.600 -0.211 0.000 1.225 408 S CA -0.863 57.043 58.200 -0.490 0.000 0.986 408 S CB 1.173 63.788 63.200 -0.974 0.000 1.008 408 S HN 0.458 nan 8.310 nan 0.000 0.565 409 L N 1.269 122.389 121.223 -0.172 0.000 2.305 409 L HA 0.624 4.962 4.340 -0.003 0.000 0.284 409 L C -1.201 175.637 176.870 -0.053 0.000 1.013 409 L CA -0.861 53.941 54.840 -0.063 0.000 0.819 409 L CB 0.860 42.909 42.059 -0.016 0.000 1.227 409 L HN 0.741 nan 8.230 nan 0.000 0.417 410 F N 5.111 125.011 119.950 -0.084 0.000 2.410 410 F HA 0.416 4.941 4.527 -0.003 0.000 0.349 410 F C 0.363 176.134 175.800 -0.049 0.000 1.117 410 F CA -0.406 57.549 58.000 -0.075 0.000 1.104 410 F CB 0.702 39.667 39.000 -0.058 0.000 1.122 410 F HN 0.607 nan 8.300 nan 0.000 0.483 411 N N 4.776 122.896 118.700 -0.968 0.000 2.482 411 N HA 0.175 4.913 4.740 -0.003 0.000 0.242 411 N C -0.801 174.364 175.510 -0.575 0.000 1.100 411 N CA 0.867 53.562 53.050 -0.593 0.000 0.946 411 N CB -0.031 38.209 38.487 -0.413 0.000 1.227 411 N HN 0.837 nan 8.380 nan 0.000 0.508 412 S N 1.635 117.189 115.700 -0.244 0.000 3.446 412 S HA -0.091 4.377 4.470 -0.003 0.000 0.855 412 S C -0.717 173.937 174.600 0.090 0.000 1.192 412 S CA 0.005 58.178 58.200 -0.046 0.000 0.926 412 S CB -1.236 61.926 63.200 -0.063 0.000 0.618 412 S HN 1.001 nan 8.310 nan 0.000 0.281 413 A N 3.603 126.464 122.820 0.069 0.000 2.374 413 A HA 0.766 5.084 4.320 -0.003 0.000 0.305 413 A C 0.041 177.635 177.584 0.016 0.000 1.053 413 A CA -0.910 51.159 52.037 0.054 0.000 0.726 413 A CB 1.267 20.285 19.000 0.031 0.000 1.229 413 A HN 0.924 nan 8.150 nan 0.000 0.431 414 K N 0.406 120.805 120.400 -0.002 0.000 2.117 414 K HA 0.449 4.767 4.320 -0.003 0.000 0.240 414 K C -0.359 176.236 176.600 -0.008 0.000 1.031 414 K CA -0.592 55.677 56.287 -0.029 0.000 0.909 414 K CB 0.937 33.404 32.500 -0.054 0.000 1.097 414 K HN 0.346 nan 8.250 nan 0.000 0.492 415 V N 2.332 122.236 119.914 -0.016 0.000 2.153 415 V HA 0.023 4.141 4.120 -0.003 0.000 0.250 415 V C -0.662 175.481 176.094 0.082 0.000 1.334 415 V CA 0.115 62.456 62.300 0.069 0.000 1.249 415 V CB -0.847 31.086 31.823 0.183 0.000 1.371 415 V HN 0.655 nan 8.190 nan 0.000 0.498 416 D N 1.708 122.132 120.400 0.040 0.000 2.686 416 D HA 0.253 4.891 4.640 -0.003 0.000 0.249 416 D C 1.073 177.377 176.300 0.007 0.000 1.260 416 D CA -0.494 53.526 54.000 0.032 0.000 0.910 416 D CB 1.588 42.396 40.800 0.014 0.000 1.323 416 D HN 0.137 nan 8.370 nan 0.000 0.561 417 E N 2.396 122.605 120.200 0.015 0.000 2.086 417 E HA -0.302 4.045 4.350 -0.003 0.000 0.205 417 E C 1.207 177.784 176.600 -0.037 0.000 1.027 417 E CA 1.527 57.926 56.400 -0.001 0.000 0.830 417 E CB 0.153 29.866 29.700 0.021 0.000 0.751 417 E HN 0.812 nan 8.360 nan 0.000 0.456 418 E N 0.560 120.745 120.200 -0.026 0.000 2.047 418 E HA -0.194 4.154 4.350 -0.003 0.000 0.191 418 E C 2.139 178.701 176.600 -0.063 0.000 0.987 418 E CA 1.311 57.687 56.400 -0.040 0.000 0.799 418 E CB -0.052 29.636 29.700 -0.021 0.000 0.752 418 E HN 0.269 nan 8.360 nan 0.000 0.449 419 E N 0.424 120.594 120.200 -0.049 0.000 2.051 419 E HA -0.203 4.145 4.350 -0.003 0.000 0.192 419 E C 2.317 178.861 176.600 -0.092 0.000 0.991 419 E CA 1.013 57.380 56.400 -0.054 0.000 0.799 419 E CB -0.131 29.554 29.700 -0.026 0.000 0.748 419 E HN 0.345 nan 8.360 nan 0.000 0.449 420 L N 0.770 121.932 121.223 -0.101 0.000 1.989 420 L HA -0.232 4.106 4.340 -0.003 0.000 0.211 420 L C 2.626 179.326 176.870 -0.283 0.000 1.071 420 L CA 1.714 56.458 54.840 -0.160 0.000 0.749 420 L CB -0.353 41.628 42.059 -0.131 0.000 0.890 420 L HN 0.265 nan 8.230 nan 0.000 0.431 421 E N -0.630 119.383 120.200 -0.312 0.000 2.085 421 E HA -0.307 4.041 4.350 -0.003 0.000 0.194 421 E C 2.196 178.622 176.600 -0.289 0.000 0.994 421 E CA 1.563 57.710 56.400 -0.422 0.000 0.801 421 E CB -0.079 29.443 29.700 -0.296 0.000 0.743 421 E HN 0.392 nan 8.360 nan 0.000 0.453 422 M N 0.335 119.816 119.600 -0.198 0.000 2.132 422 M HA -0.189 4.289 4.480 -0.003 0.000 0.263 422 M C 1.769 177.952 176.300 -0.195 0.000 1.065 422 M CA 1.569 56.775 55.300 -0.157 0.000 1.122 422 M CB 0.166 32.700 32.600 -0.111 0.000 1.365 422 M HN -0.109 nan 8.290 nan 0.000 0.411 423 K N -0.070 120.195 120.400 -0.225 0.000 2.116 423 K HA 0.011 4.329 4.320 -0.003 0.000 0.203 423 K C 1.757 178.155 176.600 -0.337 0.000 1.052 423 K CA 1.052 57.174 56.287 -0.276 0.000 0.952 423 K CB -0.048 32.331 32.500 -0.201 0.000 0.729 423 K HN 0.369 nan 8.250 nan 0.000 0.446 424 I N 1.766 122.072 120.570 -0.441 0.000 2.315 424 I HA -0.273 3.894 4.170 -0.003 0.000 0.248 424 I C 1.724 177.563 176.117 -0.463 0.000 1.117 424 I CA 0.944 61.804 61.300 -0.733 0.000 1.404 424 I CB -0.236 37.242 38.000 -0.870 0.000 1.071 424 I HN 0.199 nan 8.210 nan 0.000 0.419 425 N N 0.765 119.287 118.700 -0.298 0.000 2.188 425 N HA -0.084 4.654 4.740 -0.003 0.000 0.184 425 N C 1.964 177.397 175.510 -0.127 0.000 1.018 425 N CA 1.140 54.087 53.050 -0.172 0.000 0.858 425 N CB -0.216 38.196 38.487 -0.125 0.000 0.989 425 N HN 0.332 nan 8.380 nan 0.000 0.426 426 L N 0.618 121.768 121.223 -0.122 0.000 2.093 426 L HA -0.062 4.276 4.340 -0.003 0.000 0.208 426 L C 2.177 179.068 176.870 0.034 0.000 1.085 426 L CA 0.695 55.530 54.840 -0.008 0.000 0.755 426 L CB -0.314 41.700 42.059 -0.075 0.000 0.904 426 L HN 0.109 nan 8.230 nan 0.000 0.435 427 L N -0.529 120.663 121.223 -0.053 0.000 2.093 427 L HA -0.208 4.130 4.340 -0.003 0.000 0.208 427 L C 2.566 179.490 176.870 0.089 0.000 1.085 427 L CA 1.243 56.112 54.840 0.050 0.000 0.755 427 L CB -0.423 41.718 42.059 0.136 0.000 0.904 427 L HN 0.194 nan 8.230 nan 0.000 0.435 428 K N 0.121 120.550 120.400 0.047 0.000 2.147 428 K HA -0.224 4.094 4.320 -0.003 0.000 0.205 428 K C 2.151 178.714 176.600 -0.061 0.000 1.049 428 K CA 1.269 57.589 56.287 0.053 0.000 0.936 428 K CB -0.023 32.492 32.500 0.025 0.000 0.722 428 K HN 0.198 nan 8.250 nan 0.000 0.446 429 K N -0.172 120.126 120.400 -0.169 0.000 2.137 429 K HA -0.080 4.238 4.320 -0.003 0.000 0.202 429 K C 0.977 177.280 176.600 -0.494 0.000 1.052 429 K CA 1.067 57.115 56.287 -0.398 0.000 0.961 429 K CB 0.211 32.315 32.500 -0.660 0.000 0.741 429 K HN 0.080 nan 8.250 nan 0.000 0.452 430 Y N -0.066 120.210 120.300 -0.040 0.000 2.467 430 Y HA 0.320 4.868 4.550 -0.004 0.000 0.250 430 Y C 0.624 176.485 175.900 -0.066 0.000 1.155 430 Y CA 0.138 58.207 58.100 -0.052 0.000 1.249 430 Y CB 1.129 39.548 38.460 -0.068 0.000 1.146 430 Y HN 0.250 nan 8.280 nan 0.000 0.524 431 G N -0.126 108.704 108.800 0.050 0.000 2.758 431 G HA2 0.365 4.323 3.960 -0.003 0.000 0.686 431 G HA3 0.365 4.323 3.960 -0.003 0.000 0.686 431 G C -0.097 174.818 174.900 0.025 0.000 1.389 431 G CA -0.302 44.800 45.100 0.005 0.000 0.845 431 G HN 1.090 nan 8.290 nan 0.000 0.572 432 G N -1.584 107.205 108.800 -0.019 0.000 2.357 432 G HA2 0.620 4.578 3.960 -0.003 0.000 0.643 432 G HA3 0.620 4.578 3.960 -0.003 0.000 0.643 432 G C -0.116 174.762 174.900 -0.037 0.000 1.358 432 G CA 0.548 45.629 45.100 -0.033 0.000 0.986 432 G HN 2.869 nan 8.290 nan 0.000 0.620 433 T N -2.310 112.208 114.554 -0.059 0.000 2.940 433 T HA 0.835 5.183 4.350 -0.003 0.000 0.288 433 T C -0.728 174.046 174.700 0.124 0.000 1.045 433 T CA -0.715 61.356 62.100 -0.048 0.000 1.018 433 T CB 2.191 70.913 68.868 -0.243 0.000 1.151 433 T HN 1.821 nan 8.240 nan 0.000 0.529 434 L N 0.599 121.928 121.223 0.178 0.000 2.410 434 L HA 0.662 5.000 4.340 -0.003 0.000 0.270 434 L C -1.288 175.613 176.870 0.053 0.000 0.983 434 L CA -1.036 53.914 54.840 0.183 0.000 0.822 434 L CB 1.556 43.781 42.059 0.277 0.000 1.285 434 L HN 0.791 nan 8.230 nan 0.000 0.409 435 I N 5.210 125.787 120.570 0.012 0.000 2.371 435 I HA 0.333 4.501 4.170 -0.003 0.000 0.290 435 I C -0.582 175.504 176.117 -0.051 0.000 1.028 435 I CA -0.633 60.630 61.300 -0.060 0.000 1.345 435 I CB 1.474 39.433 38.000 -0.069 0.000 1.407 435 I HN 0.282 nan 8.210 nan 0.000 0.501 436 V N 7.599 127.446 119.914 -0.111 0.000 2.347 436 V HA 0.232 4.350 4.120 -0.003 0.000 0.280 436 V C -0.091 176.051 176.094 0.080 0.000 1.021 436 V CA -0.664 61.615 62.300 -0.036 0.000 0.847 436 V CB 1.523 33.279 31.823 -0.112 0.000 0.990 436 V HN 0.386 nan 8.190 nan 0.000 0.444 437 L N 6.477 127.730 121.223 0.050 0.000 2.290 437 L HA 0.400 4.737 4.340 -0.003 0.000 0.284 437 L C 0.173 177.059 176.870 0.026 0.000 1.078 437 L CA 0.199 55.061 54.840 0.036 0.000 0.815 437 L CB 0.874 42.922 42.059 -0.017 0.000 1.162 437 L HN 0.540 nan 8.230 nan 0.000 0.435 438 L N 7.807 129.058 121.223 0.046 0.000 2.391 438 L HA 0.244 4.582 4.340 -0.003 0.000 0.249 438 L C 0.073 176.767 176.870 -0.293 0.000 1.308 438 L CA 0.088 54.924 54.840 -0.006 0.000 1.209 438 L CB -0.909 41.221 42.059 0.117 0.000 1.401 438 L HN 0.764 nan 8.230 nan 0.000 0.416 439 M N -1.407 117.857 119.600 -0.560 0.000 2.949 439 M HA 0.803 5.281 4.480 -0.003 0.000 0.270 439 M C -0.436 175.372 176.300 -0.821 0.000 1.221 439 M CA -0.744 54.025 55.300 -0.885 0.000 0.818 439 M CB 1.841 34.224 32.600 -0.362 0.000 1.635 439 M HN 0.021 nan 8.290 nan 0.000 0.492 440 G N 0.145 108.592 108.800 -0.589 0.000 3.418 440 G HA2 0.307 4.265 3.960 -0.003 0.000 0.179 440 G HA3 0.307 4.265 3.960 -0.003 0.000 0.179 440 G C -0.011 174.861 174.900 -0.047 0.000 1.212 440 G CA 0.066 45.073 45.100 -0.156 0.000 0.935 440 G HN 0.852 nan 8.290 nan 0.000 0.716 441 K N -0.229 120.197 120.400 0.043 0.000 2.001 441 K HA -0.090 4.228 4.320 -0.003 0.000 0.214 441 K C 0.224 176.833 176.600 0.016 0.000 1.050 441 K CA 1.756 58.062 56.287 0.032 0.000 0.934 441 K CB -0.235 32.296 32.500 0.052 0.000 0.718 441 K HN 0.318 nan 8.250 nan 0.000 0.443 442 D N -0.830 119.595 120.400 0.041 0.000 2.440 442 D HA 0.219 4.857 4.640 -0.003 0.000 0.258 442 D C -1.215 175.087 176.300 0.003 0.000 1.092 442 D CA -0.624 53.392 54.000 0.028 0.000 1.016 442 D CB 1.801 42.631 40.800 0.050 0.000 1.141 442 D HN -0.147 nan 8.370 nan 0.000 0.552 443 V N 2.519 122.433 119.914 0.001 0.000 2.465 443 V HA 0.337 4.455 4.120 -0.003 0.000 0.279 443 V C -1.911 174.202 176.094 0.032 0.000 1.045 443 V CA -1.320 60.971 62.300 -0.016 0.000 0.938 443 V CB 1.029 32.843 31.823 -0.015 0.000 0.986 443 V HN 0.518 nan 8.190 nan 0.000 0.467 444 P HA 0.223 nan 4.420 nan 0.000 0.272 444 P C -0.214 177.122 177.300 0.060 0.000 1.223 444 P CA -0.442 62.725 63.100 0.111 0.000 0.784 444 P CB 0.470 32.272 31.700 0.170 0.000 0.923 445 K N -0.666 119.766 120.400 0.052 0.000 2.478 445 K HA 0.388 4.706 4.320 -0.003 0.000 0.205 445 K C -0.122 176.503 176.600 0.042 0.000 1.033 445 K CA -0.326 55.983 56.287 0.036 0.000 1.091 445 K CB -0.013 32.501 32.500 0.023 0.000 0.844 445 K HN 0.350 nan 8.250 nan 0.000 0.507 446 S N -1.544 114.188 115.700 0.053 0.000 2.643 446 S HA 0.392 4.860 4.470 -0.003 0.000 0.270 446 S C -0.020 174.636 174.600 0.094 0.000 1.166 446 S CA -0.924 57.317 58.200 0.068 0.000 0.815 446 S CB 0.036 63.258 63.200 0.036 0.000 1.139 446 S HN 0.014 nan 8.310 nan 0.000 0.472 447 F N 1.992 121.922 119.950 -0.032 0.000 2.128 447 F HA 0.158 4.683 4.527 -0.002 0.000 0.295 447 F C 1.967 177.700 175.800 -0.111 0.000 1.100 447 F CA 2.043 60.001 58.000 -0.070 0.000 1.260 447 F CB -0.914 38.033 39.000 -0.088 0.000 1.009 447 F HN 0.708 nan 8.300 nan 0.000 0.476 448 E N 0.799 120.717 120.200 -0.471 0.000 2.085 448 E HA -0.214 4.134 4.350 -0.003 0.000 0.194 448 E C 2.088 178.458 176.600 -0.384 0.000 0.994 448 E CA 1.976 58.039 56.400 -0.563 0.000 0.801 448 E CB -0.519 29.013 29.700 -0.279 0.000 0.743 448 E HN 0.592 nan 8.360 nan 0.000 0.453 449 E N 0.136 120.216 120.200 -0.200 0.000 2.150 449 E HA -0.090 4.258 4.350 -0.003 0.000 0.193 449 E C 2.132 178.722 176.600 -0.017 0.000 0.985 449 E CA 0.518 56.852 56.400 -0.110 0.000 0.814 449 E CB -0.041 29.658 29.700 -0.003 0.000 0.752 449 E HN 0.156 nan 8.360 nan 0.000 0.466 450 R N 0.876 121.363 120.500 -0.022 0.000 2.090 450 R HA -0.071 4.267 4.340 -0.003 0.000 0.228 450 R C 2.372 178.667 176.300 -0.009 0.000 1.110 450 R CA 0.954 57.102 56.100 0.079 0.000 0.973 450 R CB -0.069 30.277 30.300 0.077 0.000 0.869 450 R HN -0.014 nan 8.270 nan 0.000 0.440 451 K N 1.340 121.559 120.400 -0.301 0.000 2.097 451 K HA -0.178 4.140 4.320 -0.003 0.000 0.206 451 K C 1.539 178.077 176.600 -0.103 0.000 1.049 451 K CA 1.513 57.595 56.287 -0.342 0.000 0.933 451 K CB 0.125 32.092 32.500 -0.888 0.000 0.717 451 K HN 0.200 nan 8.250 nan 0.000 0.442 452 E N -0.490 119.601 120.200 -0.181 0.000 2.077 452 E HA -0.206 4.142 4.350 -0.003 0.000 0.193 452 E C 1.957 178.478 176.600 -0.132 0.000 0.989 452 E CA 1.494 57.783 56.400 -0.184 0.000 0.800 452 E CB -0.197 29.327 29.700 -0.294 0.000 0.746 452 E HN 0.426 nan 8.360 nan 0.000 0.452 453 Y N -0.287 120.002 120.300 -0.018 0.000 2.224 453 Y HA -0.242 4.306 4.550 -0.004 0.000 0.289 453 Y C 2.192 178.118 175.900 0.044 0.000 1.146 453 Y CA 1.030 59.140 58.100 0.017 0.000 1.182 453 Y CB -0.190 38.289 38.460 0.031 0.000 0.983 453 Y HN 0.084 nan 8.280 nan 0.000 0.524 454 F N 1.340 121.300 119.950 0.018 0.000 2.069 454 F HA -0.250 4.276 4.527 -0.003 0.000 0.298 454 F C 2.088 177.822 175.800 -0.110 0.000 1.113 454 F CA 2.013 59.914 58.000 -0.166 0.000 1.214 454 F CB -0.553 38.313 39.000 -0.223 0.000 0.978 454 F HN 0.020 nan 8.300 nan 0.000 0.474 455 E N -0.010 120.131 120.200 -0.099 0.000 2.153 455 E HA -0.251 4.097 4.350 -0.003 0.000 0.194 455 E C 2.215 178.728 176.600 -0.144 0.000 0.988 455 E CA 1.276 57.563 56.400 -0.188 0.000 0.811 455 E CB -0.205 29.477 29.700 -0.031 0.000 0.746 455 E HN 0.413 nan 8.360 nan 0.000 0.466 456 K N 0.559 120.917 120.400 -0.069 0.000 2.062 456 K HA -0.095 4.223 4.320 -0.003 0.000 0.205 456 K C 2.142 178.742 176.600 -0.000 0.000 1.051 456 K CA 0.973 57.245 56.287 -0.025 0.000 0.941 456 K CB -0.060 32.442 32.500 0.003 0.000 0.719 456 K HN 0.068 nan 8.250 nan 0.000 0.440 457 A N 1.730 124.562 122.820 0.020 0.000 1.883 457 A HA -0.170 4.148 4.320 -0.003 0.000 0.217 457 A C 2.125 179.715 177.584 0.010 0.000 1.186 457 A CA 1.447 53.527 52.037 0.072 0.000 0.624 457 A CB -0.769 18.367 19.000 0.227 0.000 0.822 457 A HN 0.327 nan 8.150 nan 0.000 0.444 458 L N -0.730 120.396 121.223 -0.161 0.000 2.079 458 L HA -0.245 4.092 4.340 -0.003 0.000 0.210 458 L C 2.662 179.516 176.870 -0.026 0.000 1.081 458 L CA 2.061 56.817 54.840 -0.140 0.000 0.752 458 L CB -0.541 41.321 42.059 -0.327 0.000 0.896 458 L HN 0.534 nan 8.230 nan 0.000 0.433 459 K N 1.035 121.417 120.400 -0.031 0.000 1.985 459 K HA -0.197 4.121 4.320 -0.003 0.000 0.210 459 K C 2.101 178.730 176.600 0.050 0.000 1.047 459 K CA 1.594 57.885 56.287 0.006 0.000 0.932 459 K CB -0.137 32.361 32.500 -0.003 0.000 0.716 459 K HN 0.172 nan 8.250 nan 0.000 0.439 460 I N 1.274 121.887 120.570 0.072 0.000 2.208 460 I HA -0.311 3.857 4.170 -0.003 0.000 0.245 460 I C 2.265 178.512 176.117 0.217 0.000 1.097 460 I CA 1.142 62.526 61.300 0.141 0.000 1.363 460 I CB -0.228 37.831 38.000 0.098 0.000 1.051 460 I HN 0.225 nan 8.210 nan 0.000 0.413 461 L N -0.005 121.311 121.223 0.154 0.000 2.056 461 L HA -0.180 4.158 4.340 -0.003 0.000 0.207 461 L C 2.707 179.696 176.870 0.198 0.000 1.078 461 L CA 1.118 56.077 54.840 0.199 0.000 0.749 461 L CB -0.620 41.552 42.059 0.187 0.000 0.901 461 L HN 0.240 nan 8.230 nan 0.000 0.433 462 E N 0.693 120.972 120.200 0.131 0.000 2.110 462 E HA -0.262 4.086 4.350 -0.003 0.000 0.193 462 E C 2.232 178.868 176.600 0.061 0.000 0.988 462 E CA 1.245 57.702 56.400 0.095 0.000 0.804 462 E CB 0.030 29.767 29.700 0.061 0.000 0.745 462 E HN 0.345 nan 8.360 nan 0.000 0.458 463 R N -0.362 120.161 120.500 0.037 0.000 2.081 463 R HA -0.140 4.198 4.340 -0.003 0.000 0.235 463 R C 1.238 177.403 176.300 -0.225 0.000 1.131 463 R CA 1.706 57.750 56.100 -0.093 0.000 0.960 463 R CB -0.277 29.951 30.300 -0.120 0.000 0.856 463 R HN 0.170 nan 8.270 nan 0.000 0.436 464 H N 0.004 119.097 119.070 0.039 0.000 2.537 464 H HA 0.153 4.707 4.556 -0.004 0.000 0.295 464 H C -0.645 174.747 175.328 0.106 0.000 1.054 464 H CA 0.355 56.425 56.048 0.037 0.000 1.156 464 H CB 0.170 29.919 29.762 -0.023 0.000 1.468 464 H HN 0.281 nan 8.280 nan 0.000 0.551 465 D N -0.043 120.454 120.400 0.162 0.000 2.803 465 D HA -0.277 4.361 4.640 -0.003 0.000 0.233 465 D C -0.369 176.098 176.300 0.278 0.000 1.182 465 D CA 0.552 54.648 54.000 0.160 0.000 0.726 465 D CB -1.414 39.447 40.800 0.102 0.000 0.987 465 D HN 0.540 nan 8.370 nan 0.000 0.412 466 F N -0.338 119.658 119.950 0.076 0.000 2.936 466 F HA 0.204 4.729 4.527 -0.003 0.000 0.334 466 F C 1.689 177.540 175.800 0.084 0.000 1.170 466 F CA 0.056 58.095 58.000 0.065 0.000 1.104 466 F CB 0.352 39.386 39.000 0.056 0.000 1.216 466 F HN 0.057 nan 8.300 nan 0.000 0.518 467 S N 0.357 116.174 115.700 0.195 0.000 2.440 467 S HA -0.183 4.285 4.470 -0.003 0.000 0.238 467 S C 1.412 176.135 174.600 0.206 0.000 1.010 467 S CA 1.665 60.003 58.200 0.229 0.000 0.972 467 S CB -0.288 63.058 63.200 0.244 0.000 0.774 467 S HN 0.613 nan 8.310 nan 0.000 0.501 468 D N 0.377 120.802 120.400 0.042 0.000 2.339 468 D HA 0.009 4.647 4.640 -0.003 0.000 0.217 468 D C 0.821 177.116 176.300 -0.009 0.000 1.050 468 D CA 0.042 54.056 54.000 0.025 0.000 0.856 468 D CB -0.171 40.615 40.800 -0.025 0.000 0.922 468 D HN 0.252 nan 8.370 nan 0.000 0.518 469 R N 0.479 120.863 120.500 -0.193 0.000 2.700 469 R HA 0.298 4.636 4.340 -0.003 0.000 0.377 469 R C -0.278 176.032 176.300 0.017 0.000 1.130 469 R CA -0.283 55.652 56.100 -0.276 0.000 1.055 469 R CB 1.369 31.079 30.300 -0.983 0.000 1.387 469 R HN 0.135 nan 8.270 nan 0.000 0.580 470 V N -2.685 117.308 119.914 0.133 0.000 3.040 470 V HA 0.688 4.806 4.120 -0.003 0.000 0.312 470 V C -0.401 175.530 176.094 -0.272 0.000 1.115 470 V CA -1.101 61.167 62.300 -0.053 0.000 0.998 470 V CB 2.547 34.193 31.823 -0.295 0.000 1.042 470 V HN 0.015 nan 8.190 nan 0.000 0.433 471 I N 2.187 122.527 120.570 -0.383 0.000 2.545 471 I HA 0.534 4.702 4.170 -0.003 0.000 0.292 471 I C -1.231 174.673 176.117 -0.355 0.000 1.040 471 I CA -0.295 60.765 61.300 -0.399 0.000 1.068 471 I CB 2.196 39.983 38.000 -0.356 0.000 1.251 471 I HN 0.549 nan 8.210 nan 0.000 0.424 472 F N 3.426 123.362 119.950 -0.024 0.000 2.404 472 F HA 0.313 4.838 4.527 -0.004 0.000 0.339 472 F C 0.328 176.139 175.800 0.019 0.000 1.105 472 F CA -0.413 57.595 58.000 0.015 0.000 1.087 472 F CB 0.953 39.979 39.000 0.045 0.000 1.143 472 F HN 0.319 nan 8.300 nan 0.000 0.491 473 D N 5.310 125.842 120.400 0.220 0.000 2.414 473 D HA 0.255 4.893 4.640 -0.003 0.000 0.232 473 D C -1.793 174.591 176.300 0.140 0.000 1.070 473 D CA -2.515 51.566 54.000 0.135 0.000 0.839 473 D CB 1.947 42.785 40.800 0.064 0.000 1.079 473 D HN 0.145 nan 8.370 nan 0.000 0.521 474 P HA 0.055 nan 4.420 nan 0.000 0.222 474 P C 0.423 177.767 177.300 0.074 0.000 1.147 474 P CA 0.600 63.769 63.100 0.116 0.000 0.790 474 P CB 0.227 32.008 31.700 0.135 0.000 0.780 475 G N -0.293 108.538 108.800 0.051 0.000 2.929 475 G HA2 -0.105 3.853 3.960 -0.003 0.000 0.335 475 G HA3 -0.105 3.853 3.960 -0.003 0.000 0.335 475 G C -0.549 174.348 174.900 -0.004 0.000 1.054 475 G CA -0.660 44.447 45.100 0.012 0.000 1.067 475 G HN 0.170 nan 8.290 nan 0.000 0.472 476 V N 3.904 123.795 119.914 -0.039 0.000 2.432 476 V HA 0.485 4.603 4.120 -0.003 0.000 0.271 476 V C 0.750 176.796 176.094 -0.079 0.000 1.046 476 V CA -0.722 61.513 62.300 -0.110 0.000 0.945 476 V CB 1.240 32.929 31.823 -0.223 0.000 0.992 476 V HN 0.614 nan 8.190 nan 0.000 0.471 477 L N 7.004 128.179 121.223 -0.079 0.000 2.334 477 L HA 0.561 4.899 4.340 -0.003 0.000 0.272 477 L C -2.316 174.490 176.870 -0.105 0.000 1.020 477 L CA -2.432 52.373 54.840 -0.059 0.000 0.812 477 L CB 1.213 43.244 42.059 -0.046 0.000 1.264 477 L HN 0.376 nan 8.230 nan 0.000 0.439 478 P HA 0.045 nan 4.420 nan 0.000 0.262 478 P C 1.181 178.340 177.300 -0.236 0.000 1.182 478 P CA 0.195 63.138 63.100 -0.262 0.000 0.761 478 P CB 0.706 32.082 31.700 -0.540 0.000 0.795 479 L N 3.124 124.201 121.223 -0.243 0.000 2.017 479 L HA -0.121 4.216 4.340 -0.003 0.000 0.208 479 L C 2.127 178.869 176.870 -0.214 0.000 1.073 479 L CA 1.917 56.632 54.840 -0.209 0.000 0.745 479 L CB -0.887 41.009 42.059 -0.271 0.000 0.894 479 L HN 0.573 nan 8.230 nan 0.000 0.432 480 G N -1.267 107.367 108.800 -0.277 0.000 3.028 480 G HA2 0.130 4.088 3.960 -0.003 0.000 0.205 480 G HA3 0.130 4.088 3.960 -0.003 0.000 0.205 480 G C 0.610 175.380 174.900 -0.218 0.000 1.182 480 G CA 0.582 45.536 45.100 -0.243 0.000 0.860 480 G HN 0.469 nan 8.290 nan 0.000 0.507 481 A N -0.250 122.451 122.820 -0.199 0.000 2.579 481 A HA 0.555 4.873 4.320 -0.003 0.000 0.254 481 A C 0.415 177.935 177.584 -0.106 0.000 0.873 481 A CA -0.083 51.861 52.037 -0.155 0.000 1.106 481 A CB 0.259 19.146 19.000 -0.188 0.000 1.222 481 A HN 0.161 nan 8.150 nan 0.000 0.470 482 E N -1.037 119.106 120.200 -0.093 0.000 2.271 482 E HA -0.206 4.142 4.350 -0.003 0.000 0.223 482 E C 1.177 177.746 176.600 -0.052 0.000 1.223 482 E CA 0.935 57.299 56.400 -0.060 0.000 0.704 482 E CB -1.534 28.141 29.700 -0.042 0.000 1.194 482 E HN 0.771 nan 8.360 nan 0.000 0.375 483 G N 0.698 109.456 108.800 -0.069 0.000 2.534 483 G HA2 -0.207 3.751 3.960 -0.003 0.000 0.217 483 G HA3 -0.207 3.751 3.960 -0.003 0.000 0.217 483 G C 0.223 175.112 174.900 -0.019 0.000 1.128 483 G CA 0.374 45.440 45.100 -0.057 0.000 0.784 483 G HN 0.360 nan 8.290 nan 0.000 0.542 484 K N -0.212 120.185 120.400 -0.005 0.000 3.419 484 K HA -0.161 4.157 4.320 -0.003 0.000 0.272 484 K C -1.491 175.147 176.600 0.064 0.000 0.973 484 K CA 0.387 56.691 56.287 0.028 0.000 0.749 484 K CB -0.742 31.776 32.500 0.030 0.000 1.403 484 K HN 0.356 nan 8.250 nan 0.000 0.456 485 P HA -0.242 nan 4.420 nan 0.000 0.218 485 P C 1.331 178.774 177.300 0.240 0.000 1.146 485 P CA 1.116 64.341 63.100 0.209 0.000 0.813 485 P CB 0.170 32.042 31.700 0.287 0.000 0.778 486 V N 0.832 120.828 119.914 0.136 0.000 2.392 486 V HA -0.195 3.923 4.120 -0.003 0.000 0.249 486 V C 2.354 178.484 176.094 0.061 0.000 1.059 486 V CA 2.030 64.376 62.300 0.078 0.000 1.051 486 V CB -0.916 30.933 31.823 0.043 0.000 0.658 486 V HN 0.012 nan 8.190 nan 0.000 0.455 487 E N -0.303 119.947 120.200 0.084 0.000 2.274 487 E HA -0.083 4.265 4.350 -0.003 0.000 0.194 487 E C 2.165 178.842 176.600 0.127 0.000 0.996 487 E CA 1.196 57.656 56.400 0.101 0.000 0.840 487 E CB -0.209 29.561 29.700 0.117 0.000 0.772 487 E HN 0.580 nan 8.360 nan 0.000 0.491 488 V N 1.267 121.274 119.914 0.155 0.000 2.407 488 V HA -0.163 3.955 4.120 -0.003 0.000 0.245 488 V C 2.457 178.655 176.094 0.173 0.000 1.041 488 V CA 0.943 63.362 62.300 0.198 0.000 1.040 488 V CB -0.448 31.536 31.823 0.269 0.000 0.671 488 V HN 0.176 nan 8.190 nan 0.000 0.455 489 L N -0.251 121.050 121.223 0.130 0.000 2.042 489 L HA -0.221 4.117 4.340 -0.003 0.000 0.210 489 L C 2.595 179.426 176.870 -0.065 0.000 1.076 489 L CA 1.759 56.590 54.840 -0.014 0.000 0.749 489 L CB -0.661 41.343 42.059 -0.091 0.000 0.893 489 L HN 0.301 nan 8.230 nan 0.000 0.432 490 K N -0.637 119.691 120.400 -0.120 0.000 2.097 490 K HA -0.131 4.187 4.320 -0.003 0.000 0.206 490 K C 2.071 178.474 176.600 -0.328 0.000 1.049 490 K CA 1.796 57.876 56.287 -0.346 0.000 0.933 490 K CB -0.308 31.840 32.500 -0.587 0.000 0.717 490 K HN 0.305 nan 8.250 nan 0.000 0.442 491 T N 1.710 116.244 114.554 -0.033 0.000 2.777 491 T HA -0.049 4.299 4.350 -0.003 0.000 0.266 491 T C 1.941 176.712 174.700 0.118 0.000 1.040 491 T CA 0.928 63.142 62.100 0.190 0.000 1.141 491 T CB -0.140 68.866 68.868 0.230 0.000 0.868 491 T HN 0.122 nan 8.240 nan 0.000 0.444 492 I N 1.056 121.670 120.570 0.074 0.000 2.179 492 I HA -0.189 3.979 4.170 -0.003 0.000 0.242 492 I C 2.777 178.909 176.117 0.025 0.000 1.088 492 I CA 1.510 62.846 61.300 0.061 0.000 1.357 492 I CB -0.373 37.666 38.000 0.065 0.000 1.051 492 I HN 0.342 nan 8.210 nan 0.000 0.409 493 E N 0.987 121.183 120.200 -0.007 0.000 2.085 493 E HA -0.295 4.053 4.350 -0.003 0.000 0.194 493 E C 2.220 178.823 176.600 0.005 0.000 0.994 493 E CA 1.522 57.909 56.400 -0.022 0.000 0.801 493 E CB -0.196 29.467 29.700 -0.062 0.000 0.743 493 E HN 0.414 nan 8.360 nan 0.000 0.453 494 F N 1.059 120.936 119.950 -0.121 0.000 2.134 494 F HA -0.115 4.410 4.527 -0.004 0.000 0.299 494 F C 1.920 177.639 175.800 -0.134 0.000 1.097 494 F CA 1.510 59.463 58.000 -0.078 0.000 1.264 494 F CB -0.103 38.933 39.000 0.060 0.000 1.001 494 F HN 0.015 nan 8.300 nan 0.000 0.479 495 I N -0.666 119.788 120.570 -0.194 0.000 2.315 495 I HA -0.268 3.900 4.170 -0.003 0.000 0.248 495 I C 2.386 178.435 176.117 -0.113 0.000 1.117 495 I CA 1.219 62.299 61.300 -0.367 0.000 1.404 495 I CB -0.656 37.163 38.000 -0.301 0.000 1.071 495 I HN 0.055 nan 8.210 nan 0.000 0.419 496 S N 0.684 116.354 115.700 -0.050 0.000 2.368 496 S HA -0.198 4.270 4.470 -0.003 0.000 0.225 496 S C 2.189 176.761 174.600 -0.046 0.000 1.030 496 S CA 1.746 59.942 58.200 -0.007 0.000 0.999 496 S CB -0.455 62.747 63.200 0.003 0.000 0.844 496 S HN 0.637 nan 8.310 nan 0.000 0.459 497 S N 1.534 117.171 115.700 -0.104 0.000 2.419 497 S HA -0.044 4.424 4.470 -0.003 0.000 0.235 497 S C 1.423 175.949 174.600 -0.124 0.000 1.019 497 S CA 0.809 58.941 58.200 -0.113 0.000 0.982 497 S CB -0.259 62.859 63.200 -0.136 0.000 0.789 497 S HN 0.243 nan 8.310 nan 0.000 0.490 498 K N 0.845 121.158 120.400 -0.145 0.000 2.444 498 K HA 0.258 4.576 4.320 -0.003 0.000 0.193 498 K C 1.400 177.996 176.600 -0.006 0.000 1.024 498 K CA 0.603 56.871 56.287 -0.032 0.000 1.077 498 K CB -0.357 32.190 32.500 0.079 0.000 0.833 498 K HN 0.627 nan 8.250 nan 0.000 0.517 499 G N 1.243 110.014 108.800 -0.049 0.000 2.157 499 G HA2 -0.260 3.697 3.960 -0.003 0.000 0.248 499 G HA3 -0.260 3.697 3.960 -0.003 0.000 0.248 499 G C -0.113 174.652 174.900 -0.224 0.000 0.979 499 G CA -0.234 44.776 45.100 -0.150 0.000 0.650 499 G HN 0.227 nan 8.290 nan 0.000 0.529 500 F N 1.012 120.993 119.950 0.051 0.000 2.425 500 F HA 0.518 5.043 4.527 -0.004 0.000 0.331 500 F C 0.861 176.668 175.800 0.011 0.000 1.085 500 F CA -1.101 56.953 58.000 0.089 0.000 1.028 500 F CB 0.936 40.151 39.000 0.357 0.000 1.177 500 F HN -0.113 nan 8.300 nan 0.000 0.487 501 N N 0.712 119.456 118.700 0.074 0.000 2.503 501 N HA 0.299 5.037 4.740 -0.003 0.000 0.267 501 N C -0.324 175.209 175.510 0.037 0.000 1.214 501 N CA 0.243 53.254 53.050 -0.065 0.000 0.959 501 N CB 1.334 39.559 38.487 -0.436 0.000 1.142 501 N HN 0.702 nan 8.380 nan 0.000 0.455 502 T N -2.718 111.869 114.554 0.054 0.000 2.901 502 T HA 0.651 4.999 4.350 -0.003 0.000 0.293 502 T C -0.155 174.594 174.700 0.081 0.000 1.084 502 T CA -0.770 61.391 62.100 0.103 0.000 1.008 502 T CB 2.231 71.179 68.868 0.134 0.000 1.170 502 T HN 0.373 nan 8.240 nan 0.000 0.509 503 T N -0.190 114.421 114.554 0.095 0.000 2.802 503 T HA 0.699 5.047 4.350 -0.003 0.000 0.311 503 T C -1.682 173.084 174.700 0.110 0.000 1.405 503 T CA -0.201 61.952 62.100 0.088 0.000 1.016 503 T CB 1.465 70.361 68.868 0.046 0.000 1.352 503 T HN 1.594 nan 8.240 nan 0.000 0.498 504 V N -0.543 119.439 119.914 0.113 0.000 3.147 504 V HA 0.955 5.073 4.120 -0.003 0.000 0.306 504 V C 0.116 176.242 176.094 0.054 0.000 1.209 504 V CA -0.642 61.715 62.300 0.096 0.000 1.023 504 V CB 1.723 33.640 31.823 0.157 0.000 1.059 504 V HN 1.173 nan 8.190 nan 0.000 0.435 505 G N 1.273 110.078 108.800 0.009 0.000 2.807 505 G HA2 0.431 4.389 3.960 -0.003 0.000 0.316 505 G HA3 0.431 4.389 3.960 -0.003 0.000 0.316 505 G C 0.362 175.249 174.900 -0.022 0.000 0.900 505 G CA -0.080 45.013 45.100 -0.012 0.000 1.499 505 G HN 1.059 nan 8.290 nan 0.000 0.484 506 L N 2.729 123.961 121.223 0.016 0.000 1.990 506 L HA -0.167 4.171 4.340 -0.003 0.000 0.213 506 L C 2.715 179.571 176.870 -0.024 0.000 1.072 506 L CA 2.441 57.286 54.840 0.009 0.000 0.755 506 L CB -0.321 41.801 42.059 0.107 0.000 0.889 506 L HN 0.382 nan 8.230 nan 0.000 0.432 507 S N -0.002 115.700 115.700 0.002 0.000 2.469 507 S HA -0.129 4.339 4.470 -0.003 0.000 0.238 507 S C 1.649 176.269 174.600 0.033 0.000 0.998 507 S CA 0.935 59.143 58.200 0.013 0.000 0.957 507 S CB -0.712 62.490 63.200 0.004 0.000 0.764 507 S HN 0.556 nan 8.310 nan 0.000 0.514 508 N N 1.881 120.592 118.700 0.019 0.000 2.223 508 N HA -0.041 4.697 4.740 -0.003 0.000 0.185 508 N C 1.678 177.231 175.510 0.073 0.000 1.016 508 N CA 0.553 53.672 53.050 0.115 0.000 0.863 508 N CB -0.475 38.048 38.487 0.060 0.000 0.983 508 N HN 0.323 nan 8.380 nan 0.000 0.429 509 L N 1.453 122.628 121.223 -0.079 0.000 2.051 509 L HA -0.181 4.157 4.340 -0.003 0.000 0.214 509 L C 1.741 178.532 176.870 -0.132 0.000 1.076 509 L CA 1.895 56.639 54.840 -0.161 0.000 0.758 509 L CB -0.585 41.317 42.059 -0.261 0.000 0.890 509 L HN 0.218 nan 8.230 nan 0.000 0.433 510 S N -1.268 114.403 115.700 -0.047 0.000 2.577 510 S HA 0.009 4.477 4.470 -0.003 0.000 0.219 510 S C 0.484 175.087 174.600 0.005 0.000 0.962 510 S CA -0.811 57.350 58.200 -0.064 0.000 0.921 510 S CB -0.743 62.494 63.200 0.062 0.000 0.789 510 S HN 0.336 nan 8.310 nan 0.000 0.497 511 F N 2.028 121.924 119.950 -0.090 0.000 2.495 511 F HA 0.624 5.149 4.527 -0.004 0.000 0.365 511 F C 1.209 176.963 175.800 -0.075 0.000 1.090 511 F CA 0.176 58.134 58.000 -0.070 0.000 1.235 511 F CB 0.165 39.125 39.000 -0.066 0.000 1.119 511 F HN 0.262 nan 8.300 nan 0.000 0.562 512 G N 4.114 112.969 108.800 0.093 0.000 2.254 512 G HA2 -0.208 3.750 3.960 -0.003 0.000 0.225 512 G HA3 -0.208 3.750 3.960 -0.003 0.000 0.225 512 G C -0.089 174.776 174.900 -0.059 0.000 1.003 512 G CA -0.022 45.051 45.100 -0.045 0.000 0.622 512 G HN 0.806 nan 8.290 nan 0.000 0.507 513 L N 2.381 123.557 121.223 -0.079 0.000 2.431 513 L HA 0.615 4.953 4.340 -0.003 0.000 0.260 513 L C -1.414 175.484 176.870 0.046 0.000 1.098 513 L CA -2.036 52.765 54.840 -0.065 0.000 0.800 513 L CB 0.891 42.817 42.059 -0.221 0.000 1.210 513 L HN 0.083 nan 8.230 nan 0.000 0.465 514 P HA 0.195 nan 4.420 nan 0.000 0.283 514 P C -1.060 176.392 177.300 0.254 0.000 1.278 514 P CA -0.302 62.886 63.100 0.147 0.000 0.834 514 P CB 1.000 32.774 31.700 0.123 0.000 1.150 515 D N 0.011 120.553 120.400 0.237 0.000 2.708 515 D HA -0.169 4.468 4.640 -0.003 0.000 0.236 515 D C 1.330 177.820 176.300 0.317 0.000 1.146 515 D CA 0.569 54.774 54.000 0.342 0.000 0.662 515 D CB -0.767 40.294 40.800 0.435 0.000 1.059 515 D HN 0.481 nan 8.370 nan 0.000 0.428 516 R N 0.178 120.801 120.500 0.205 0.000 2.119 516 R HA -0.206 4.132 4.340 -0.003 0.000 0.246 516 R C 2.286 178.639 176.300 0.089 0.000 1.146 516 R CA 1.772 57.980 56.100 0.180 0.000 0.962 516 R CB -0.441 29.916 30.300 0.095 0.000 0.863 516 R HN 0.196 nan 8.270 nan 0.000 0.442 517 S N -0.034 115.598 115.700 -0.114 0.000 2.387 517 S HA -0.178 4.290 4.470 -0.003 0.000 0.230 517 S C 1.744 176.124 174.600 -0.368 0.000 1.035 517 S CA 1.290 59.308 58.200 -0.303 0.000 1.014 517 S CB -0.178 62.711 63.200 -0.519 0.000 0.836 517 S HN 0.400 nan 8.310 nan 0.000 0.466 518 Y N -0.744 119.561 120.300 0.008 0.000 2.286 518 Y HA 0.034 4.582 4.550 -0.004 0.000 0.293 518 Y C 2.125 177.966 175.900 -0.098 0.000 1.124 518 Y CA 1.185 59.235 58.100 -0.085 0.000 1.178 518 Y CB -0.605 37.743 38.460 -0.186 0.000 1.010 518 Y HN 0.297 nan 8.280 nan 0.000 0.536 519 Y N 0.408 120.797 120.300 0.148 0.000 2.200 519 Y HA -0.228 4.321 4.550 -0.002 0.000 0.290 519 Y C 2.156 178.126 175.900 0.117 0.000 1.137 519 Y CA 1.161 59.334 58.100 0.121 0.000 1.163 519 Y CB -0.361 38.151 38.460 0.087 0.000 0.988 519 Y HN 0.122 nan 8.280 nan 0.000 0.518 520 N N -0.621 118.211 118.700 0.220 0.000 2.069 520 N HA -0.151 4.587 4.740 -0.003 0.000 0.191 520 N C 1.808 177.407 175.510 0.148 0.000 1.031 520 N CA 2.009 55.155 53.050 0.160 0.000 0.852 520 N CB -0.977 37.559 38.487 0.081 0.000 1.018 520 N HN 0.263 nan 8.380 nan 0.000 0.423 521 T N 1.178 115.776 114.554 0.073 0.000 2.708 521 T HA -0.075 4.273 4.350 -0.003 0.000 0.266 521 T C 1.987 176.722 174.700 0.059 0.000 1.037 521 T CA 1.507 63.632 62.100 0.042 0.000 1.146 521 T CB -0.446 68.424 68.868 0.003 0.000 0.865 521 T HN 0.359 nan 8.240 nan 0.000 0.435 522 A N 1.029 123.900 122.820 0.084 0.000 1.883 522 A HA -0.079 4.239 4.320 -0.003 0.000 0.217 522 A C 2.049 179.677 177.584 0.073 0.000 1.186 522 A CA 1.607 53.683 52.037 0.066 0.000 0.624 522 A CB -1.087 17.957 19.000 0.073 0.000 0.822 522 A HN 0.489 nan 8.150 nan 0.000 0.444 523 F N -0.052 119.928 119.950 0.050 0.000 2.134 523 F HA -0.144 4.381 4.527 -0.003 0.000 0.299 523 F C 1.909 177.722 175.800 0.022 0.000 1.097 523 F CA 1.762 59.790 58.000 0.047 0.000 1.264 523 F CB -0.223 38.819 39.000 0.070 0.000 1.001 523 F HN 0.216 nan 8.300 nan 0.000 0.479 524 L N -0.086 121.229 121.223 0.153 0.000 2.046 524 L HA -0.161 4.177 4.340 -0.003 0.000 0.208 524 L C 2.202 178.991 176.870 -0.134 0.000 1.077 524 L CA 1.646 56.510 54.840 0.041 0.000 0.747 524 L CB -0.939 41.147 42.059 0.046 0.000 0.896 524 L HN 0.068 nan 8.230 nan 0.000 0.432 525 V N -0.386 119.457 119.914 -0.119 0.000 2.295 525 V HA -0.318 3.800 4.120 -0.003 0.000 0.246 525 V C 2.566 178.556 176.094 -0.173 0.000 1.049 525 V CA 2.112 64.326 62.300 -0.142 0.000 1.024 525 V CB -0.642 31.125 31.823 -0.094 0.000 0.648 525 V HN 0.437 nan 8.190 nan 0.000 0.447 526 L N 0.402 121.497 121.223 -0.213 0.000 2.046 526 L HA -0.092 4.246 4.340 -0.003 0.000 0.208 526 L C 2.671 179.358 176.870 -0.306 0.000 1.077 526 L CA 1.808 56.496 54.840 -0.253 0.000 0.747 526 L CB -1.171 40.709 42.059 -0.298 0.000 0.896 526 L HN 0.471 nan 8.230 nan 0.000 0.432 527 G N 0.178 108.715 108.800 -0.439 0.000 2.421 527 G HA2 -0.227 3.731 3.960 -0.003 0.000 0.216 527 G HA3 -0.227 3.731 3.960 -0.003 0.000 0.216 527 G C 1.600 176.424 174.900 -0.127 0.000 1.171 527 G CA 0.688 45.598 45.100 -0.317 0.000 0.775 527 G HN 0.278 nan 8.290 nan 0.000 0.543 528 I N 1.819 122.310 120.570 -0.131 0.000 2.264 528 I HA -0.224 3.944 4.170 -0.003 0.000 0.248 528 I C 3.126 179.199 176.117 -0.074 0.000 1.111 528 I CA 1.536 62.776 61.300 -0.099 0.000 1.382 528 I CB -0.142 37.710 38.000 -0.246 0.000 1.060 528 I HN 0.363 nan 8.210 nan 0.000 0.418 529 S N 0.338 115.977 115.700 -0.101 0.000 2.447 529 S HA -0.112 4.356 4.470 -0.003 0.000 0.233 529 S C 1.754 176.316 174.600 -0.063 0.000 1.006 529 S CA 0.755 58.908 58.200 -0.078 0.000 0.957 529 S CB -0.123 63.024 63.200 -0.088 0.000 0.773 529 S HN 0.284 nan 8.310 nan 0.000 0.507 530 K N 0.667 121.025 120.400 -0.070 0.000 2.374 530 K HA 0.305 4.623 4.320 -0.003 0.000 0.196 530 K C 1.318 177.906 176.600 -0.020 0.000 1.023 530 K CA 0.619 56.873 56.287 -0.054 0.000 1.103 530 K CB 0.165 32.619 32.500 -0.077 0.000 0.848 530 K HN 0.605 nan 8.250 nan 0.000 0.528 531 G N 1.245 110.047 108.800 0.003 0.000 2.184 531 G HA2 -0.217 3.741 3.960 -0.003 0.000 0.206 531 G HA3 -0.217 3.741 3.960 -0.003 0.000 0.206 531 G C -0.137 174.813 174.900 0.084 0.000 0.995 531 G CA -0.215 44.906 45.100 0.036 0.000 0.651 531 G HN 0.229 nan 8.290 nan 0.000 0.511 532 L N 2.607 123.892 121.223 0.102 0.000 2.601 532 L HA 0.455 4.793 4.340 -0.003 0.000 0.277 532 L C 1.498 178.538 176.870 0.284 0.000 1.219 532 L CA 1.580 56.533 54.840 0.188 0.000 0.915 532 L CB 0.662 42.855 42.059 0.223 0.000 1.160 532 L HN 0.374 nan 8.230 nan 0.000 0.494 533 S N 1.364 117.175 115.700 0.185 0.000 2.535 533 S HA 0.265 4.733 4.470 -0.003 0.000 0.214 533 S C 0.424 174.865 174.600 -0.265 0.000 0.980 533 S CA 0.139 58.398 58.200 0.098 0.000 0.907 533 S CB -0.343 62.914 63.200 0.096 0.000 0.790 533 S HN 0.860 nan 8.310 nan 0.000 0.510 534 S N -0.149 115.356 115.700 -0.325 0.000 2.636 534 S HA 0.814 5.281 4.470 -0.003 0.000 0.266 534 S C -1.580 172.884 174.600 -0.227 0.000 1.147 534 S CA -0.490 57.276 58.200 -0.724 0.000 0.815 534 S CB 1.153 64.235 63.200 -0.197 0.000 1.119 534 S HN 1.077 nan 8.310 nan 0.000 0.470 535 A N 0.576 123.304 122.820 -0.154 0.000 2.577 535 A HA 0.683 5.000 4.320 -0.003 0.000 0.297 535 A C -1.337 176.281 177.584 0.057 0.000 1.060 535 A CA -0.728 51.372 52.037 0.106 0.000 0.697 535 A CB 0.798 20.009 19.000 0.352 0.000 1.281 535 A HN 0.919 nan 8.150 nan 0.000 0.402 536 I N 3.331 123.930 120.570 0.049 0.000 2.337 536 I HA 0.486 4.654 4.170 -0.003 0.000 0.291 536 I C 0.407 176.548 176.117 0.040 0.000 1.046 536 I CA 0.367 61.678 61.300 0.019 0.000 1.324 536 I CB 0.441 38.435 38.000 -0.010 0.000 1.409 536 I HN 0.829 nan 8.210 nan 0.000 0.494 537 M N 4.214 123.838 119.600 0.041 0.000 2.813 537 M HA 0.491 4.968 4.480 -0.003 0.000 0.270 537 M C -1.315 175.004 176.300 0.031 0.000 1.267 537 M CA -1.012 54.319 55.300 0.052 0.000 0.822 537 M CB 1.740 34.402 32.600 0.103 0.000 1.671 537 M HN 0.171 nan 8.290 nan 0.000 0.468 538 N N 2.566 121.282 118.700 0.026 0.000 2.469 538 N HA 0.380 5.118 4.740 -0.003 0.000 0.239 538 N C -2.074 173.448 175.510 0.019 0.000 1.053 538 N CA -1.977 51.080 53.050 0.013 0.000 0.937 538 N CB 0.921 39.409 38.487 0.001 0.000 1.163 538 N HN 0.462 nan 8.380 nan 0.000 0.509 539 P HA -0.049 nan 4.420 nan 0.000 0.233 539 P C 0.920 178.229 177.300 0.016 0.000 1.167 539 P CA 0.343 63.459 63.100 0.026 0.000 0.770 539 P CB 0.561 32.277 31.700 0.027 0.000 0.837 540 L N -0.048 121.180 121.223 0.009 0.000 2.554 540 L HA 0.121 4.459 4.340 -0.003 0.000 0.226 540 L C 1.024 177.892 176.870 -0.002 0.000 1.137 540 L CA 0.861 55.704 54.840 0.005 0.000 0.863 540 L CB -1.129 40.932 42.059 0.004 0.000 0.985 540 L HN -0.083 nan 8.230 nan 0.000 0.451 541 D N 0.360 120.756 120.400 -0.007 0.000 2.402 541 D HA -0.066 4.572 4.640 -0.003 0.000 0.235 541 D C 1.264 177.552 176.300 -0.021 0.000 1.226 541 D CA 0.153 54.139 54.000 -0.023 0.000 0.918 541 D CB 0.755 41.535 40.800 -0.034 0.000 1.043 541 D HN 0.314 nan 8.370 nan 0.000 0.506 542 E N 2.001 122.191 120.200 -0.017 0.000 2.097 542 E HA -0.208 4.140 4.350 -0.003 0.000 0.196 542 E C 1.035 177.625 176.600 -0.015 0.000 1.000 542 E CA 1.367 57.761 56.400 -0.010 0.000 0.804 542 E CB 0.400 30.098 29.700 -0.003 0.000 0.740 542 E HN 0.434 nan 8.360 nan 0.000 0.454 543 T N 1.508 116.043 114.554 -0.032 0.000 2.708 543 T HA -0.185 4.163 4.350 -0.003 0.000 0.266 543 T C 1.808 176.486 174.700 -0.037 0.000 1.037 543 T CA 1.288 63.367 62.100 -0.034 0.000 1.146 543 T CB -0.345 68.476 68.868 -0.078 0.000 0.865 543 T HN 0.143 nan 8.240 nan 0.000 0.435 544 L N 0.865 122.058 121.223 -0.052 0.000 2.012 544 L HA -0.047 4.290 4.340 -0.003 0.000 0.210 544 L C 2.222 179.081 176.870 -0.017 0.000 1.073 544 L CA 1.825 56.645 54.840 -0.033 0.000 0.748 544 L CB -0.613 41.431 42.059 -0.025 0.000 0.891 544 L HN 0.162 nan 8.230 nan 0.000 0.431 545 M N -0.844 118.752 119.600 -0.007 0.000 2.175 545 M HA -0.178 4.300 4.480 -0.003 0.000 0.264 545 M C 2.264 178.561 176.300 -0.004 0.000 1.063 545 M CA 1.532 56.835 55.300 0.004 0.000 1.119 545 M CB -0.947 31.662 32.600 0.015 0.000 1.377 545 M HN 0.277 nan 8.290 nan 0.000 0.415 546 K N -0.436 119.960 120.400 -0.006 0.000 2.057 546 K HA -0.066 4.252 4.320 -0.003 0.000 0.206 546 K C 1.990 178.581 176.600 -0.015 0.000 1.050 546 K CA 1.605 57.888 56.287 -0.006 0.000 0.935 546 K CB -0.128 32.371 32.500 -0.002 0.000 0.715 546 K HN 0.277 nan 8.250 nan 0.000 0.439 547 T N 1.865 116.408 114.554 -0.019 0.000 2.867 547 T HA -0.113 4.235 4.350 -0.003 0.000 0.268 547 T C 1.656 176.324 174.700 -0.053 0.000 1.057 547 T CA 0.848 62.931 62.100 -0.028 0.000 1.136 547 T CB -0.135 68.720 68.868 -0.022 0.000 0.874 547 T HN 0.093 nan 8.240 nan 0.000 0.466 548 L N 2.075 123.259 121.223 -0.064 0.000 2.046 548 L HA -0.016 4.321 4.340 -0.003 0.000 0.208 548 L C 1.976 178.793 176.870 -0.089 0.000 1.077 548 L CA 1.811 56.582 54.840 -0.115 0.000 0.747 548 L CB -1.015 40.978 42.059 -0.109 0.000 0.896 548 L HN 0.122 nan 8.230 nan 0.000 0.432 549 N N -0.327 118.347 118.700 -0.042 0.000 2.084 549 N HA -0.161 4.577 4.740 -0.003 0.000 0.190 549 N C 1.858 177.351 175.510 -0.029 0.000 1.030 549 N CA 1.666 54.702 53.050 -0.023 0.000 0.849 549 N CB -0.302 38.181 38.487 -0.006 0.000 1.012 549 N HN 0.511 nan 8.380 nan 0.000 0.423 550 A N -0.658 122.145 122.820 -0.030 0.000 1.908 550 A HA -0.162 4.156 4.320 -0.003 0.000 0.218 550 A C 2.273 179.833 177.584 -0.039 0.000 1.181 550 A CA 2.206 54.227 52.037 -0.028 0.000 0.627 550 A CB -1.288 17.698 19.000 -0.024 0.000 0.818 550 A HN 0.435 nan 8.150 nan 0.000 0.445 551 T N 0.458 114.977 114.554 -0.059 0.000 2.746 551 T HA -0.089 4.259 4.350 -0.003 0.000 0.267 551 T C 1.794 176.453 174.700 -0.069 0.000 1.039 551 T CA 1.480 63.534 62.100 -0.076 0.000 1.142 551 T CB -0.361 68.436 68.868 -0.119 0.000 0.866 551 T HN 0.380 nan 8.240 nan 0.000 0.444 552 L N 0.566 121.750 121.223 -0.066 0.000 2.093 552 L HA -0.056 4.282 4.340 -0.003 0.000 0.208 552 L C 2.657 179.517 176.870 -0.017 0.000 1.085 552 L CA 0.775 55.592 54.840 -0.038 0.000 0.755 552 L CB -0.647 41.403 42.059 -0.016 0.000 0.904 552 L HN 0.155 nan 8.230 nan 0.000 0.435 553 V N 0.328 120.232 119.914 -0.017 0.000 2.270 553 V HA -0.294 3.824 4.120 -0.003 0.000 0.245 553 V C 2.355 178.441 176.094 -0.014 0.000 1.043 553 V CA 1.845 64.139 62.300 -0.011 0.000 1.014 553 V CB -0.297 31.520 31.823 -0.011 0.000 0.645 553 V HN 0.287 nan 8.190 nan 0.000 0.447 554 I N -0.204 120.353 120.570 -0.020 0.000 2.194 554 I HA -0.285 3.883 4.170 -0.003 0.000 0.246 554 I C 1.940 178.045 176.117 -0.020 0.000 1.093 554 I CA 1.729 63.016 61.300 -0.021 0.000 1.355 554 I CB -0.244 37.740 38.000 -0.028 0.000 1.046 554 I HN 0.268 nan 8.210 nan 0.000 0.413 555 L N 0.016 121.226 121.223 -0.023 0.000 2.612 555 L HA 0.065 4.403 4.340 -0.003 0.000 0.230 555 L C 0.358 177.224 176.870 -0.007 0.000 1.140 555 L CA 0.226 55.056 54.840 -0.018 0.000 0.896 555 L CB -0.430 41.614 42.059 -0.025 0.000 1.065 555 L HN 0.262 nan 8.230 nan 0.000 0.447 556 E N -0.195 120.002 120.200 -0.004 0.000 2.553 556 E HA -0.192 4.156 4.350 -0.003 0.000 0.264 556 E C 0.567 177.174 176.600 0.012 0.000 1.068 556 E CA 0.053 56.454 56.400 0.003 0.000 0.774 556 E CB -0.430 29.271 29.700 0.002 0.000 1.349 556 E HN 0.273 nan 8.360 nan 0.000 0.404 557 K N 0.134 120.544 120.400 0.016 0.000 2.353 557 K HA 0.121 4.438 4.320 -0.003 0.000 0.195 557 K C 0.482 177.103 176.600 0.034 0.000 1.031 557 K CA 0.951 57.259 56.287 0.035 0.000 1.079 557 K CB 0.588 33.118 32.500 0.051 0.000 0.857 557 K HN 0.444 nan 8.250 nan 0.000 0.535 558 K N -1.730 118.681 120.400 0.019 0.000 3.238 558 K HA 0.313 4.631 4.320 -0.003 0.000 0.324 558 K C -1.064 175.539 176.600 0.005 0.000 1.064 558 K CA -0.822 55.472 56.287 0.012 0.000 0.782 558 K CB 0.954 33.464 32.500 0.017 0.000 1.465 558 K HN -0.256 nan 8.250 nan 0.000 0.412 559 E N 0.000 120.201 120.200 0.002 0.000 2.725 559 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 559 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 559 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 559 E HN 0.000 nan 8.360 nan 0.000 0.440