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 1zlq_1_A DATA FIRST_RESID 3 DATA SEQUENCE PDEITTAWPV NVGPLNPHLY TPNQMFAQSM VYEPLVKYQA DGSVIPWLAK DATA SEQUENCE SWTHSEDGKT WTFTLRDDVK FSNGEPFDAE AAAENFRAVL DNRQRHAWLE DATA SEQUENCE LANQIVDVKA LSKTELQITL KSAYYPFLQE LALPRPFRFI APSQFKNHET DATA SEQUENCE MNGIKAPIGT GPWILQESKL NQYDVFVRNE NYWGEKPAIK KITFNVIPDP DATA SEQUENCE TTRAVAFETG DIDLLYGNEG LLPLDTFARF SQNPAYHTQL SQPIETVMLA DATA SEQUENCE LNTAKAPTNE LAVREALNYA VNKKSLIDNA LYGTQQVADT LFAPSVPYAN DATA SEQUENCE LGLKPSQYDP QKAKALLEKA GWTLPAGKDI REKNGQPLRI ELSFIGTDAL DATA SEQUENCE SKSMAEIIQA DMRQIGADVS LIGEEESSIY ARQRDGRFGM IFHRTWGAPY DATA SEQUENCE DPHAFLSSMR VPSHADFQAQ QGLADKPLID KEIGEVLATH DETQRQALYR DATA SEQUENCE DILTRLHDEA VYLPISYISM MVVSKPELGN IPYAPIATEI PFEQIKPVK 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 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.305 177.300 0.009 0.000 1.155 3 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 3 P CB 0.000 31.697 31.700 -0.005 0.000 0.726 4 D N -1.295 119.111 120.400 0.010 0.000 2.539 4 D HA 0.101 4.771 4.640 0.050 0.000 0.232 4 D C -0.477 175.838 176.300 0.024 0.000 1.256 4 D CA 0.118 54.133 54.000 0.025 0.000 0.810 4 D CB 0.886 41.702 40.800 0.027 0.000 1.090 4 D HN 0.505 nan 8.370 nan 0.000 0.519 5 E N 0.669 120.868 120.200 -0.001 0.000 2.234 5 E HA 0.539 4.919 4.350 0.050 0.000 0.266 5 E C -0.597 175.973 176.600 -0.050 0.000 0.877 5 E CA -1.058 55.328 56.400 -0.024 0.000 0.758 5 E CB 2.777 32.459 29.700 -0.030 0.000 1.170 5 E HN 0.266 nan 8.360 nan 0.000 0.415 6 I N -1.128 119.385 120.570 -0.095 0.000 2.846 6 I HA 0.599 4.799 4.170 0.050 0.000 0.307 6 I C -0.800 175.209 176.117 -0.180 0.000 1.053 6 I CA -0.163 61.067 61.300 -0.116 0.000 1.050 6 I CB 2.487 40.429 38.000 -0.097 0.000 1.239 6 I HN 0.213 nan 8.210 nan 0.000 0.439 7 T N 3.590 118.059 114.554 -0.141 0.000 2.824 7 T HA 0.618 4.998 4.350 0.050 0.000 0.282 7 T C -0.392 174.236 174.700 -0.119 0.000 0.993 7 T CA -0.435 61.574 62.100 -0.152 0.000 0.967 7 T CB 1.484 70.297 68.868 -0.091 0.000 0.960 7 T HN 0.915 nan 8.240 nan 0.000 0.441 8 T N 0.947 115.391 114.554 -0.184 0.000 2.645 8 T HA 0.880 5.260 4.350 0.050 0.000 0.273 8 T C -1.592 173.145 174.700 0.063 0.000 0.960 8 T CA -0.362 61.695 62.100 -0.072 0.000 1.051 8 T CB 1.338 70.115 68.868 -0.151 0.000 1.366 8 T HN 0.846 nan 8.240 nan 0.000 0.536 9 A N 0.234 123.188 122.820 0.223 0.000 2.556 9 A HA 0.751 5.101 4.320 0.050 0.000 0.294 9 A C -1.982 175.935 177.584 0.554 0.000 1.091 9 A CA -0.721 51.514 52.037 0.329 0.000 0.704 9 A CB 1.439 20.568 19.000 0.214 0.000 1.300 9 A HN 0.732 nan 8.150 nan 0.000 0.406 10 W N 1.384 122.831 121.300 0.246 0.000 3.217 10 W HA 0.419 5.109 4.660 0.049 0.000 0.323 10 W C -2.693 173.914 176.519 0.146 0.000 1.216 10 W CA -1.882 55.586 57.345 0.205 0.000 1.194 10 W CB 2.400 32.023 29.460 0.270 0.000 1.397 10 W HN 0.520 nan 8.180 nan 0.000 0.537 11 P HA -0.118 nan 4.420 nan 0.000 0.223 11 P C 0.207 177.487 177.300 -0.034 0.000 1.151 11 P CA 1.429 64.389 63.100 -0.232 0.000 0.787 11 P CB 0.242 31.719 31.700 -0.372 0.000 0.788 12 V N -5.519 114.462 119.914 0.113 0.000 3.181 12 V HA 0.478 4.628 4.120 0.050 0.000 0.308 12 V C -0.405 175.889 176.094 0.333 0.000 1.214 12 V CA -1.623 60.801 62.300 0.206 0.000 1.053 12 V CB 1.229 33.161 31.823 0.181 0.000 1.069 12 V HN -0.293 nan 8.190 nan 0.000 0.441 13 N N 0.130 118.944 118.700 0.190 0.000 2.340 13 N HA 0.304 5.074 4.740 0.050 0.000 0.236 13 N C 1.230 176.796 175.510 0.095 0.000 1.296 13 N CA 0.314 53.444 53.050 0.133 0.000 0.896 13 N CB 1.087 39.599 38.487 0.042 0.000 1.127 13 N HN 0.885 nan 8.380 nan 0.000 0.442 14 V N -1.746 118.155 119.914 -0.022 0.000 2.970 14 V HA 0.245 4.395 4.120 0.050 0.000 0.260 14 V C 1.077 177.094 176.094 -0.129 0.000 1.100 14 V CA 0.935 63.127 62.300 -0.181 0.000 1.122 14 V CB -1.685 29.987 31.823 -0.252 0.000 0.721 14 V HN 0.913 nan 8.190 nan 0.000 0.483 15 G N 0.805 109.567 108.800 -0.063 0.000 2.610 15 G HA2 -0.113 3.877 3.960 0.050 0.000 0.304 15 G HA3 -0.113 3.877 3.960 0.050 0.000 0.304 15 G C -1.547 173.317 174.900 -0.059 0.000 1.309 15 G CA -0.120 44.948 45.100 -0.054 0.000 0.906 15 G HN 0.350 nan 8.290 nan 0.000 0.521 16 P HA 0.160 nan 4.420 nan 0.000 0.241 16 P C 1.102 178.387 177.300 -0.025 0.000 1.191 16 P CA 1.051 64.125 63.100 -0.043 0.000 0.771 16 P CB -0.059 31.616 31.700 -0.041 0.000 0.929 17 L N -1.562 119.648 121.223 -0.022 0.000 3.548 17 L HA -0.172 4.198 4.340 0.050 0.000 0.443 17 L C 0.264 177.180 176.870 0.077 0.000 1.286 17 L CA -0.164 54.708 54.840 0.053 0.000 0.863 17 L CB -2.573 39.544 42.059 0.098 0.000 1.734 17 L HN 0.206 nan 8.230 nan 0.000 0.873 18 N N 2.483 121.143 118.700 -0.067 0.000 2.452 18 N HA 0.148 4.918 4.740 0.050 0.000 0.266 18 N C -0.877 174.423 175.510 -0.350 0.000 1.175 18 N CA -1.464 51.467 53.050 -0.198 0.000 0.945 18 N CB 1.208 39.591 38.487 -0.173 0.000 1.063 18 N HN 0.098 nan 8.380 nan 0.000 0.472 19 P HA -0.079 nan 4.420 nan 0.000 0.226 19 P C -0.029 176.975 177.300 -0.493 0.000 1.153 19 P CA 1.373 63.975 63.100 -0.830 0.000 0.777 19 P CB 0.096 30.926 31.700 -1.451 0.000 0.794 20 H N -1.941 116.880 119.070 -0.415 0.000 2.594 20 H HA 0.335 4.920 4.556 0.050 0.000 0.279 20 H C 0.913 176.055 175.328 -0.310 0.000 1.042 20 H CA -0.549 55.270 56.048 -0.381 0.000 1.177 20 H CB 0.412 29.982 29.762 -0.319 0.000 1.524 20 H HN 0.070 nan 8.280 nan 0.000 0.537 21 L N -0.532 120.519 121.223 -0.287 0.000 2.230 21 L HA 0.362 4.732 4.340 0.050 0.000 0.255 21 L C -0.628 175.926 176.870 -0.527 0.000 1.039 21 L CA -1.096 53.573 54.840 -0.285 0.000 0.846 21 L CB 1.425 43.425 42.059 -0.098 0.000 1.419 21 L HN 0.071 nan 8.230 nan 0.000 0.435 22 Y N -0.996 119.270 120.300 -0.057 0.000 3.305 22 Y HA 0.266 4.846 4.550 0.050 0.000 0.323 22 Y C 0.729 176.569 175.900 -0.100 0.000 1.478 22 Y CA -0.599 57.444 58.100 -0.095 0.000 0.782 22 Y CB -0.280 38.102 38.460 -0.129 0.000 1.178 22 Y HN 0.350 nan 8.280 nan 0.000 0.810 23 T N 4.484 119.080 114.554 0.070 0.000 2.830 23 T HA -0.032 4.348 4.350 0.050 0.000 0.282 23 T C -1.839 172.860 174.700 -0.001 0.000 1.024 23 T CA -0.305 61.795 62.100 0.001 0.000 1.144 23 T CB -0.047 68.802 68.868 -0.032 0.000 1.035 23 T HN 0.384 nan 8.240 nan 0.000 0.507 24 P HA 0.091 nan 4.420 nan 0.000 0.261 24 P C -0.156 177.132 177.300 -0.020 0.000 1.352 24 P CA -0.256 62.841 63.100 -0.004 0.000 0.891 24 P CB 0.303 32.004 31.700 0.002 0.000 1.383 25 N N 2.010 120.680 118.700 -0.051 0.000 2.454 25 N HA 0.025 4.795 4.740 0.050 0.000 0.260 25 N C 0.231 175.674 175.510 -0.113 0.000 1.218 25 N CA 0.416 53.408 53.050 -0.097 0.000 0.904 25 N CB 0.607 39.017 38.487 -0.127 0.000 1.065 25 N HN 0.191 nan 8.380 nan 0.000 0.462 26 Q N 2.588 122.265 119.800 -0.204 0.000 2.278 26 Q HA 0.217 4.587 4.340 0.050 0.000 0.257 26 Q C 1.274 177.041 176.000 -0.388 0.000 0.928 26 Q CA -0.259 55.387 55.803 -0.261 0.000 0.932 26 Q CB 1.620 30.110 28.738 -0.414 0.000 1.221 26 Q HN 0.559 nan 8.270 nan 0.000 0.434 27 M N 1.606 121.093 119.600 -0.187 0.000 2.106 27 M HA -0.218 4.292 4.480 0.050 0.000 0.259 27 M C 1.653 177.835 176.300 -0.197 0.000 1.068 27 M CA 2.003 57.221 55.300 -0.136 0.000 1.100 27 M CB -0.541 32.052 32.600 -0.012 0.000 1.351 27 M HN 0.657 nan 8.290 nan 0.000 0.404 28 F N 0.061 119.893 119.950 -0.197 0.000 2.234 28 F HA 0.084 4.641 4.527 0.050 0.000 0.299 28 F C 2.255 177.886 175.800 -0.282 0.000 1.087 28 F CA 0.895 58.751 58.000 -0.240 0.000 1.340 28 F CB -0.958 37.822 39.000 -0.367 0.000 1.031 28 F HN -0.006 nan 8.300 nan 0.000 0.500 29 A N 0.619 122.522 122.820 -1.527 0.000 1.898 29 A HA -0.104 4.246 4.320 0.050 0.000 0.214 29 A C 2.229 179.557 177.584 -0.428 0.000 1.183 29 A CA 1.229 52.609 52.037 -1.094 0.000 0.622 29 A CB -0.856 17.419 19.000 -1.209 0.000 0.824 29 A HN 0.561 nan 8.150 nan 0.000 0.444 30 Q N -0.032 119.594 119.800 -0.290 0.000 2.135 30 Q HA -0.135 4.235 4.340 0.050 0.000 0.204 30 Q C 2.208 178.244 176.000 0.060 0.000 0.981 30 Q CA 1.839 57.645 55.803 0.004 0.000 0.856 30 Q CB -0.222 28.509 28.738 -0.011 0.000 0.902 30 Q HN 0.601 nan 8.270 nan 0.000 0.425 31 S N 0.118 115.804 115.700 -0.023 0.000 2.481 31 S HA -0.002 4.498 4.470 0.050 0.000 0.231 31 S C 1.713 176.353 174.600 0.066 0.000 0.996 31 S CA 0.668 58.894 58.200 0.044 0.000 0.942 31 S CB 0.003 63.226 63.200 0.039 0.000 0.768 31 S HN 0.318 nan 8.310 nan 0.000 0.520 32 M N 0.171 119.774 119.600 0.004 0.000 2.254 32 M HA -0.008 4.502 4.480 0.050 0.000 0.265 32 M C 1.714 178.099 176.300 0.142 0.000 1.066 32 M CA 1.113 56.489 55.300 0.126 0.000 1.123 32 M CB -0.120 32.364 32.600 -0.194 0.000 1.388 32 M HN 0.166 nan 8.290 nan 0.000 0.425 33 V N -1.950 117.940 119.914 -0.040 0.000 2.922 33 V HA -0.004 4.146 4.120 0.050 0.000 0.242 33 V C 0.225 176.135 176.094 -0.306 0.000 1.094 33 V CA 0.619 62.782 62.300 -0.228 0.000 1.106 33 V CB -0.136 31.393 31.823 -0.490 0.000 0.799 33 V HN 0.207 nan 8.190 nan 0.000 0.474 34 Y N 0.223 120.602 120.300 0.133 0.000 2.420 34 Y HA 0.624 5.204 4.550 0.050 0.000 0.334 34 Y C 0.264 176.268 175.900 0.172 0.000 1.094 34 Y CA -0.788 57.402 58.100 0.150 0.000 1.126 34 Y CB 1.296 39.794 38.460 0.063 0.000 1.217 34 Y HN 0.103 nan 8.280 nan 0.000 0.462 35 E N 3.665 124.114 120.200 0.415 0.000 2.277 35 E HA 0.428 4.808 4.350 0.050 0.000 0.266 35 E C -2.763 174.073 176.600 0.393 0.000 0.901 35 E CA -2.321 54.331 56.400 0.420 0.000 0.782 35 E CB 2.456 32.519 29.700 0.604 0.000 1.228 35 E HN 0.261 nan 8.360 nan 0.000 0.424 36 P HA 0.226 nan 4.420 nan 0.000 0.285 36 P C 0.511 178.072 177.300 0.435 0.000 1.285 36 P CA -0.502 62.779 63.100 0.302 0.000 0.854 36 P CB 1.295 33.063 31.700 0.114 0.000 1.180 37 L N -0.428 121.017 121.223 0.370 0.000 2.083 37 L HA -0.006 4.364 4.340 0.050 0.000 0.209 37 L C 1.301 178.298 176.870 0.212 0.000 1.083 37 L CA 1.579 56.537 54.840 0.197 0.000 0.752 37 L CB -0.241 41.749 42.059 -0.116 0.000 0.899 37 L HN 0.174 nan 8.230 nan 0.000 0.433 38 V N -0.535 119.461 119.914 0.137 0.000 2.925 38 V HA 0.343 4.493 4.120 0.050 0.000 0.311 38 V C -0.915 175.242 176.094 0.105 0.000 1.104 38 V CA -0.851 61.540 62.300 0.152 0.000 0.954 38 V CB 2.516 34.270 31.823 -0.115 0.000 1.022 38 V HN 0.036 nan 8.190 nan 0.000 0.427 39 K N 3.801 124.270 120.400 0.115 0.000 2.244 39 K HA 0.439 4.789 4.320 0.050 0.000 0.260 39 K C -1.469 175.139 176.600 0.015 0.000 0.951 39 K CA -0.639 55.592 56.287 -0.094 0.000 0.826 39 K CB 1.386 33.594 32.500 -0.485 0.000 1.108 39 K HN 0.694 nan 8.250 nan 0.000 0.433 40 Y N 3.394 123.634 120.300 -0.099 0.000 2.425 40 Y HA 0.063 4.643 4.550 0.050 0.000 0.331 40 Y C -0.397 175.485 175.900 -0.030 0.000 1.157 40 Y CA 0.406 58.480 58.100 -0.044 0.000 1.372 40 Y CB 0.784 39.214 38.460 -0.049 0.000 1.253 40 Y HN 0.492 nan 8.280 nan 0.000 0.536 41 Q N 3.914 123.247 119.800 -0.777 0.000 2.297 41 Q HA 0.492 4.861 4.340 0.050 0.000 0.268 41 Q C 0.662 176.201 176.000 -0.769 0.000 1.045 41 Q CA -0.065 55.418 55.803 -0.533 0.000 0.861 41 Q CB 1.910 30.495 28.738 -0.255 0.000 1.344 41 Q HN 0.885 nan 8.270 nan 0.000 0.452 42 A N 1.408 124.021 122.820 -0.345 0.000 2.024 42 A HA -0.187 4.163 4.320 0.050 0.000 0.220 42 A C 1.140 178.624 177.584 -0.167 0.000 1.164 42 A CA 2.032 53.951 52.037 -0.197 0.000 0.643 42 A CB -0.345 18.622 19.000 -0.055 0.000 0.806 42 A HN 0.765 nan 8.150 nan 0.000 0.451 43 D N -1.808 118.490 120.400 -0.170 0.000 2.363 43 D HA 0.213 4.883 4.640 0.050 0.000 0.226 43 D C 1.177 177.433 176.300 -0.073 0.000 1.020 43 D CA 1.060 55.007 54.000 -0.089 0.000 0.892 43 D CB -0.565 40.203 40.800 -0.053 0.000 0.900 43 D HN 0.779 nan 8.370 nan 0.000 0.531 44 G N 0.163 108.868 108.800 -0.158 0.000 2.195 44 G HA2 -0.286 3.704 3.960 0.050 0.000 0.246 44 G HA3 -0.286 3.704 3.960 0.050 0.000 0.246 44 G C 0.416 175.371 174.900 0.091 0.000 0.984 44 G CA 0.452 45.593 45.100 0.069 0.000 0.633 44 G HN 0.834 nan 8.290 nan 0.000 0.525 45 S N -0.422 115.254 115.700 -0.039 0.000 2.669 45 S HA 0.804 5.303 4.470 0.050 0.000 0.270 45 S C 0.410 175.041 174.600 0.052 0.000 1.225 45 S CA 0.107 58.343 58.200 0.061 0.000 0.991 45 S CB 2.125 65.364 63.200 0.064 0.000 0.987 45 S HN 1.835 nan 8.310 nan 0.000 0.552 46 V N -0.293 119.725 119.914 0.172 0.000 2.769 46 V HA 0.821 4.971 4.120 0.050 0.000 0.312 46 V C -0.214 176.051 176.094 0.284 0.000 1.058 46 V CA -1.166 61.250 62.300 0.193 0.000 0.952 46 V CB 0.761 32.691 31.823 0.179 0.000 1.019 46 V HN 1.067 nan 8.190 nan 0.000 0.445 47 I N -0.466 120.278 120.570 0.290 0.000 2.797 47 I HA 0.787 4.987 4.170 0.050 0.000 0.307 47 I C -2.757 173.689 176.117 0.548 0.000 1.033 47 I CA -2.944 58.586 61.300 0.384 0.000 1.071 47 I CB 1.985 40.163 38.000 0.296 0.000 1.255 47 I HN 0.354 nan 8.210 nan 0.000 0.445 48 P HA -0.016 nan 4.420 nan 0.000 0.266 48 P C -0.949 176.735 177.300 0.640 0.000 1.195 48 P CA 0.235 63.720 63.100 0.642 0.000 0.768 48 P CB 0.529 32.477 31.700 0.412 0.000 0.838 49 W N 3.100 124.566 121.300 0.277 0.000 4.482 49 W HA 0.153 4.844 4.660 0.051 0.000 0.486 49 W C 1.392 177.909 176.519 -0.003 0.000 3.470 49 W CA -0.038 57.453 57.345 0.242 0.000 1.139 49 W CB -0.392 29.227 29.460 0.265 0.000 2.117 49 W HN 0.009 nan 8.180 nan 0.000 0.349 50 L N 1.818 123.050 121.223 0.016 0.000 2.131 50 L HA 0.000 4.370 4.340 0.050 0.000 0.210 50 L C 1.204 178.050 176.870 -0.040 0.000 1.092 50 L CA 0.922 55.579 54.840 -0.306 0.000 0.759 50 L CB -1.010 40.800 42.059 -0.415 0.000 0.903 50 L HN 0.017 nan 8.230 nan 0.000 0.435 51 A N 0.726 123.647 122.820 0.168 0.000 2.309 51 A HA 0.225 4.574 4.320 0.050 0.000 0.290 51 A C 1.215 179.022 177.584 0.373 0.000 1.206 51 A CA -0.570 51.667 52.037 0.333 0.000 0.850 51 A CB 0.400 19.730 19.000 0.550 0.000 1.118 51 A HN 0.353 nan 8.150 nan 0.000 0.523 52 K N 1.493 122.042 120.400 0.248 0.000 2.228 52 K HA 0.060 4.410 4.320 0.050 0.000 0.202 52 K C 0.468 177.180 176.600 0.187 0.000 1.051 52 K CA 1.252 57.647 56.287 0.180 0.000 0.960 52 K CB -0.135 32.398 32.500 0.056 0.000 0.743 52 K HN 0.719 nan 8.250 nan 0.000 0.458 53 S N -0.839 115.015 115.700 0.257 0.000 2.643 53 S HA 0.642 5.142 4.470 0.050 0.000 0.270 53 S C -1.849 172.942 174.600 0.318 0.000 1.166 53 S CA -1.089 57.116 58.200 0.007 0.000 0.815 53 S CB 0.726 63.860 63.200 -0.110 0.000 1.139 53 S HN 0.524 nan 8.310 nan 0.000 0.472 54 W N -0.588 120.739 121.300 0.046 0.000 3.059 54 W HA 0.753 5.442 4.660 0.050 0.000 0.329 54 W C -1.224 175.226 176.519 -0.114 0.000 1.246 54 W CA -0.364 56.915 57.345 -0.110 0.000 1.190 54 W CB 0.442 29.675 29.460 -0.379 0.000 1.423 54 W HN 1.109 nan 8.180 nan 0.000 0.571 55 T N -1.004 113.574 114.554 0.041 0.000 2.896 55 T HA 0.749 5.129 4.350 0.050 0.000 0.297 55 T C -1.319 173.208 174.700 -0.289 0.000 1.108 55 T CA -0.754 61.246 62.100 -0.167 0.000 1.004 55 T CB 1.979 70.729 68.868 -0.197 0.000 1.159 55 T HN 1.166 nan 8.240 nan 0.000 0.499 56 H N -0.957 117.788 119.070 -0.542 0.000 2.821 56 H HA 0.780 5.366 4.556 0.050 0.000 0.373 56 H C 0.165 175.186 175.328 -0.511 0.000 1.165 56 H CA -0.650 54.875 56.048 -0.870 0.000 1.154 56 H CB 0.957 29.587 29.762 -1.886 0.000 1.765 56 H HN 0.825 nan 8.280 nan 0.000 0.549 57 S N 0.956 116.502 115.700 -0.258 0.000 2.598 57 S HA -0.026 4.474 4.470 0.050 0.000 0.256 57 S C 0.871 175.434 174.600 -0.060 0.000 1.350 57 S CA -0.312 57.798 58.200 -0.149 0.000 0.984 57 S CB 0.639 63.774 63.200 -0.107 0.000 0.930 57 S HN 0.821 nan 8.310 nan 0.000 0.577 58 E N 1.344 121.502 120.200 -0.070 0.000 2.077 58 E HA -0.165 4.215 4.350 0.050 0.000 0.193 58 E C 1.502 178.077 176.600 -0.042 0.000 0.989 58 E CA 1.620 57.993 56.400 -0.045 0.000 0.800 58 E CB -0.521 29.148 29.700 -0.051 0.000 0.746 58 E HN 0.936 nan 8.360 nan 0.000 0.452 59 D N -0.459 119.911 120.400 -0.050 0.000 2.378 59 D HA -0.022 4.648 4.640 0.050 0.000 0.227 59 D C 1.268 177.519 176.300 -0.081 0.000 1.012 59 D CA 0.896 54.865 54.000 -0.052 0.000 0.905 59 D CB -0.395 40.387 40.800 -0.030 0.000 0.895 59 D HN 0.216 nan 8.370 nan 0.000 0.532 60 G N 0.527 109.258 108.800 -0.115 0.000 2.168 60 G HA2 -0.393 3.597 3.960 0.050 0.000 0.257 60 G HA3 -0.393 3.597 3.960 0.050 0.000 0.257 60 G C 0.991 175.888 174.900 -0.005 0.000 0.997 60 G CA 0.702 45.684 45.100 -0.196 0.000 0.708 60 G HN 0.486 nan 8.290 nan 0.000 0.520 61 K N -0.662 119.733 120.400 -0.008 0.000 2.308 61 K HA 0.139 4.489 4.320 0.050 0.000 0.197 61 K C 1.243 177.887 176.600 0.075 0.000 1.049 61 K CA 1.049 57.363 56.287 0.045 0.000 0.991 61 K CB 0.554 33.062 32.500 0.014 0.000 0.836 61 K HN 0.490 nan 8.250 nan 0.000 0.500 62 T N -0.920 113.646 114.554 0.021 0.000 2.807 62 T HA 0.439 4.819 4.350 0.050 0.000 0.279 62 T C -1.571 173.141 174.700 0.019 0.000 0.993 62 T CA -0.746 61.389 62.100 0.059 0.000 0.970 62 T CB 0.695 69.572 68.868 0.015 0.000 0.950 62 T HN 0.057 nan 8.240 nan 0.000 0.441 63 W N 2.284 123.560 121.300 -0.041 0.000 2.702 63 W HA 0.573 5.263 4.660 0.049 0.000 0.331 63 W C -0.427 176.094 176.519 0.002 0.000 1.049 63 W CA -0.570 56.771 57.345 -0.006 0.000 1.230 63 W CB 2.349 31.850 29.460 0.067 0.000 1.408 63 W HN 0.626 nan 8.180 nan 0.000 0.492 64 T N 3.791 118.408 114.554 0.105 0.000 2.815 64 T HA 0.499 4.879 4.350 0.050 0.000 0.289 64 T C -1.085 173.654 174.700 0.064 0.000 1.000 64 T CA -0.517 61.652 62.100 0.114 0.000 0.958 64 T CB 0.323 69.228 68.868 0.061 0.000 0.944 64 T HN -0.015 nan 8.240 nan 0.000 0.442 65 F N 1.758 121.872 119.950 0.274 0.000 2.420 65 F HA 0.410 4.967 4.527 0.049 0.000 0.342 65 F C 1.096 177.014 175.800 0.197 0.000 1.113 65 F CA -0.785 57.401 58.000 0.310 0.000 1.059 65 F CB 1.483 40.644 39.000 0.268 0.000 1.128 65 F HN 0.329 nan 8.300 nan 0.000 0.475 66 T N 5.389 120.151 114.554 0.347 0.000 2.728 66 T HA 0.457 4.837 4.350 0.050 0.000 0.296 66 T C 0.052 174.882 174.700 0.216 0.000 0.940 66 T CA -0.499 61.724 62.100 0.206 0.000 1.013 66 T CB 0.155 69.097 68.868 0.122 0.000 0.912 66 T HN 0.277 nan 8.240 nan 0.000 0.484 67 L N 3.245 124.551 121.223 0.139 0.000 2.357 67 L HA 0.481 4.851 4.340 0.050 0.000 0.273 67 L C 1.176 178.055 176.870 0.016 0.000 1.080 67 L CA -1.149 53.750 54.840 0.097 0.000 0.803 67 L CB 0.684 42.767 42.059 0.039 0.000 1.174 67 L HN 0.450 nan 8.230 nan 0.000 0.443 68 R N 1.344 121.815 120.500 -0.047 0.000 2.758 68 R HA -0.050 4.320 4.340 0.050 0.000 0.263 68 R C 0.050 176.289 176.300 -0.102 0.000 1.010 68 R CA 0.152 56.166 56.100 -0.145 0.000 1.114 68 R CB 0.290 30.362 30.300 -0.379 0.000 0.985 68 R HN 0.685 nan 8.270 nan 0.000 0.439 69 D N 0.214 120.553 120.400 -0.101 0.000 2.479 69 D HA -0.047 4.623 4.640 0.050 0.000 0.218 69 D C 0.095 176.348 176.300 -0.078 0.000 1.177 69 D CA -0.050 53.904 54.000 -0.077 0.000 0.830 69 D CB 0.239 41.006 40.800 -0.055 0.000 1.014 69 D HN 0.566 nan 8.370 nan 0.000 0.503 70 D N -0.164 120.168 120.400 -0.114 0.000 2.431 70 D HA 0.059 4.729 4.640 0.050 0.000 0.213 70 D C 0.105 176.344 176.300 -0.101 0.000 1.130 70 D CA -0.337 53.610 54.000 -0.089 0.000 0.834 70 D CB 0.206 40.963 40.800 -0.072 0.000 0.985 70 D HN -0.021 nan 8.370 nan 0.000 0.504 71 V N 0.808 120.626 119.914 -0.160 0.000 2.465 71 V HA 0.309 4.459 4.120 0.050 0.000 0.279 71 V C 0.305 176.344 176.094 -0.091 0.000 1.045 71 V CA -0.501 61.673 62.300 -0.211 0.000 0.938 71 V CB 1.481 33.012 31.823 -0.487 0.000 0.986 71 V HN -0.043 nan 8.190 nan 0.000 0.467 72 K N 3.481 123.855 120.400 -0.043 0.000 2.259 72 K HA 0.580 4.930 4.320 0.050 0.000 0.249 72 K C -0.782 175.813 176.600 -0.008 0.000 0.942 72 K CA -0.629 55.661 56.287 0.006 0.000 0.816 72 K CB 1.993 34.539 32.500 0.077 0.000 1.155 72 K HN 0.396 nan 8.250 nan 0.000 0.428 73 F N 0.765 120.813 119.950 0.164 0.000 2.539 73 F HA -0.133 4.423 4.527 0.050 0.000 0.340 73 F C 2.103 177.981 175.800 0.129 0.000 1.185 73 F CA 0.429 58.528 58.000 0.164 0.000 1.333 73 F CB 0.619 39.716 39.000 0.161 0.000 1.152 73 F HN 0.669 nan 8.300 nan 0.000 0.602 74 S N 0.430 116.324 115.700 0.324 0.000 2.442 74 S HA -0.238 4.262 4.470 0.050 0.000 0.236 74 S C 1.304 176.000 174.600 0.161 0.000 1.007 74 S CA 1.209 59.528 58.200 0.197 0.000 0.965 74 S CB -0.698 62.593 63.200 0.152 0.000 0.773 74 S HN 0.775 nan 8.310 nan 0.000 0.504 75 N N 1.198 120.007 118.700 0.182 0.000 2.383 75 N HA 0.221 4.991 4.740 0.050 0.000 0.192 75 N C 1.259 176.843 175.510 0.123 0.000 1.141 75 N CA 0.701 53.825 53.050 0.123 0.000 0.851 75 N CB -0.513 38.026 38.487 0.087 0.000 0.976 75 N HN 0.623 nan 8.380 nan 0.000 0.465 76 G N -0.419 108.475 108.800 0.157 0.000 2.225 76 G HA2 -0.304 3.686 3.960 0.050 0.000 0.254 76 G HA3 -0.304 3.686 3.960 0.050 0.000 0.254 76 G C -0.312 174.679 174.900 0.153 0.000 0.988 76 G CA 0.164 45.342 45.100 0.131 0.000 0.625 76 G HN 0.517 nan 8.290 nan 0.000 0.527 77 E N 2.406 122.732 120.200 0.209 0.000 2.392 77 E HA 0.341 4.721 4.350 0.050 0.000 0.264 77 E C -2.025 174.781 176.600 0.344 0.000 1.024 77 E CA -1.186 55.356 56.400 0.237 0.000 0.903 77 E CB 0.891 30.703 29.700 0.188 0.000 0.963 77 E HN 0.278 nan 8.360 nan 0.000 0.432 78 P HA -0.023 nan 4.420 nan 0.000 0.275 78 P C -0.963 176.476 177.300 0.232 0.000 1.227 78 P CA -0.069 63.129 63.100 0.163 0.000 0.781 78 P CB 0.396 32.138 31.700 0.069 0.000 0.906 79 F N 4.063 123.907 119.950 -0.176 0.000 2.411 79 F HA 0.357 4.914 4.527 0.050 0.000 0.350 79 F C -0.159 175.545 175.800 -0.160 0.000 1.114 79 F CA 0.263 58.079 58.000 -0.307 0.000 1.135 79 F CB 0.415 39.007 39.000 -0.681 0.000 1.120 79 F HN 0.322 nan 8.300 nan 0.000 0.495 80 D N 3.655 123.549 120.400 -0.844 0.000 2.752 80 D HA 0.412 5.082 4.640 0.050 0.000 0.313 80 D C 0.104 175.983 176.300 -0.702 0.000 1.225 80 D CA -0.269 53.348 54.000 -0.639 0.000 0.976 80 D CB 0.850 41.494 40.800 -0.259 0.000 1.443 80 D HN 0.479 nan 8.370 nan 0.000 0.515 81 A N -0.515 122.074 122.820 -0.384 0.000 1.969 81 A HA -0.113 4.237 4.320 0.050 0.000 0.218 81 A C 1.857 179.352 177.584 -0.149 0.000 1.169 81 A CA 2.096 53.982 52.037 -0.252 0.000 0.635 81 A CB -0.889 18.047 19.000 -0.106 0.000 0.810 81 A HN 0.626 nan 8.150 nan 0.000 0.445 82 E N 0.437 120.565 120.200 -0.120 0.000 2.072 82 E HA -0.053 4.327 4.350 0.050 0.000 0.191 82 E C 1.985 178.581 176.600 -0.007 0.000 0.985 82 E CA 1.536 57.913 56.400 -0.039 0.000 0.801 82 E CB -0.435 29.248 29.700 -0.028 0.000 0.750 82 E HN 0.457 nan 8.360 nan 0.000 0.452 83 A N 0.757 123.541 122.820 -0.059 0.000 1.902 83 A HA -0.033 4.317 4.320 0.050 0.000 0.217 83 A C 2.436 180.124 177.584 0.173 0.000 1.181 83 A CA 1.999 54.073 52.037 0.062 0.000 0.623 83 A CB -1.005 18.107 19.000 0.187 0.000 0.818 83 A HN 0.394 nan 8.150 nan 0.000 0.443 84 A N -0.127 122.672 122.820 -0.035 0.000 1.902 84 A HA 0.178 4.528 4.320 0.050 0.000 0.217 84 A C 2.509 180.400 177.584 0.512 0.000 1.181 84 A CA 2.046 54.162 52.037 0.132 0.000 0.623 84 A CB -1.021 17.855 19.000 -0.207 0.000 0.818 84 A HN 1.045 nan 8.150 nan 0.000 0.443 85 A N -0.148 122.855 122.820 0.306 0.000 1.902 85 A HA -0.175 4.175 4.320 0.050 0.000 0.217 85 A C 1.920 179.726 177.584 0.369 0.000 1.181 85 A CA 1.592 53.825 52.037 0.327 0.000 0.623 85 A CB -0.528 18.566 19.000 0.157 0.000 0.818 85 A HN 0.627 nan 8.150 nan 0.000 0.443 86 E N -0.100 120.294 120.200 0.323 0.000 2.153 86 E HA -0.160 4.220 4.350 0.050 0.000 0.194 86 E C 1.675 178.609 176.600 0.556 0.000 0.988 86 E CA 0.914 57.546 56.400 0.388 0.000 0.811 86 E CB -0.269 29.594 29.700 0.272 0.000 0.746 86 E HN 0.613 nan 8.360 nan 0.000 0.466 87 N N 0.278 119.327 118.700 0.582 0.000 2.142 87 N HA -0.116 4.654 4.740 0.050 0.000 0.186 87 N C 1.781 177.349 175.510 0.097 0.000 1.023 87 N CA 0.947 54.281 53.050 0.473 0.000 0.852 87 N CB -0.197 38.644 38.487 0.590 0.000 0.998 87 N HN 0.082 nan 8.380 nan 0.000 0.424 88 F N 1.696 121.788 119.950 0.237 0.000 2.126 88 F HA -0.102 4.454 4.527 0.049 0.000 0.299 88 F C 2.718 178.563 175.800 0.075 0.000 1.096 88 F CA 1.046 59.134 58.000 0.147 0.000 1.255 88 F CB -0.322 38.785 39.000 0.178 0.000 0.997 88 F HN -0.005 nan 8.300 nan 0.000 0.479 89 R N 0.587 121.265 120.500 0.296 0.000 2.083 89 R HA -0.200 4.170 4.340 0.050 0.000 0.237 89 R C 2.350 178.698 176.300 0.079 0.000 1.137 89 R CA 1.492 57.700 56.100 0.181 0.000 0.951 89 R CB -0.585 29.834 30.300 0.198 0.000 0.851 89 R HN 0.267 nan 8.270 nan 0.000 0.434 90 A N 0.263 123.096 122.820 0.021 0.000 1.908 90 A HA -0.119 4.231 4.320 0.050 0.000 0.218 90 A C 2.289 179.755 177.584 -0.198 0.000 1.181 90 A CA 1.731 53.669 52.037 -0.165 0.000 0.627 90 A CB -0.561 18.169 19.000 -0.450 0.000 0.818 90 A HN 0.250 nan 8.150 nan 0.000 0.445 91 V N -0.023 119.685 119.914 -0.343 0.000 2.307 91 V HA -0.226 3.924 4.120 0.050 0.000 0.245 91 V C 2.443 178.492 176.094 -0.075 0.000 1.045 91 V CA 1.955 64.019 62.300 -0.393 0.000 1.024 91 V CB -0.715 30.675 31.823 -0.721 0.000 0.651 91 V HN 0.571 nan 8.190 nan 0.000 0.449 92 L N -0.235 120.995 121.223 0.011 0.000 2.478 92 L HA -0.059 4.311 4.340 0.050 0.000 0.223 92 L C 1.887 178.805 176.870 0.080 0.000 1.140 92 L CA 0.679 55.576 54.840 0.096 0.000 0.842 92 L CB -0.576 41.562 42.059 0.132 0.000 0.953 92 L HN 0.307 nan 8.230 nan 0.000 0.452 93 D N -0.027 120.402 120.400 0.050 0.000 2.350 93 D HA -0.127 4.543 4.640 0.050 0.000 0.216 93 D C 1.101 177.423 176.300 0.036 0.000 0.968 93 D CA 0.895 54.918 54.000 0.038 0.000 0.894 93 D CB -0.102 40.710 40.800 0.019 0.000 0.909 93 D HN 0.148 nan 8.370 nan 0.000 0.520 94 N N 0.177 118.915 118.700 0.065 0.000 2.467 94 N HA 0.074 4.844 4.740 0.050 0.000 0.278 94 N C 1.057 176.601 175.510 0.056 0.000 1.306 94 N CA -0.186 52.889 53.050 0.041 0.000 0.905 94 N CB 0.114 38.622 38.487 0.035 0.000 1.236 94 N HN -0.082 nan 8.380 nan 0.000 0.509 95 R N -0.283 120.273 120.500 0.093 0.000 2.091 95 R HA -0.153 4.217 4.340 0.050 0.000 0.238 95 R C 1.436 177.766 176.300 0.049 0.000 1.136 95 R CA 1.556 57.734 56.100 0.129 0.000 0.959 95 R CB 0.180 30.527 30.300 0.079 0.000 0.856 95 R HN 0.209 nan 8.270 nan 0.000 0.437 96 Q N 0.246 120.042 119.800 -0.006 0.000 2.226 96 Q HA -0.172 4.198 4.340 0.050 0.000 0.204 96 Q C 1.817 177.774 176.000 -0.071 0.000 0.975 96 Q CA 1.524 57.309 55.803 -0.031 0.000 0.866 96 Q CB -0.136 28.584 28.738 -0.029 0.000 0.915 96 Q HN 0.061 nan 8.270 nan 0.000 0.440 97 R N -0.656 119.746 120.500 -0.163 0.000 2.189 97 R HA -0.075 4.295 4.340 0.050 0.000 0.223 97 R C 0.681 176.821 176.300 -0.267 0.000 1.092 97 R CA 1.339 57.288 56.100 -0.252 0.000 0.989 97 R CB -0.238 29.869 30.300 -0.323 0.000 0.876 97 R HN 0.407 nan 8.270 nan 0.000 0.457 98 H N -0.783 118.322 119.070 0.058 0.000 2.519 98 H HA 0.334 4.920 4.556 0.050 0.000 0.289 98 H C 1.277 176.484 175.328 -0.202 0.000 1.040 98 H CA 0.502 56.529 56.048 -0.036 0.000 1.165 98 H CB 0.311 30.017 29.762 -0.094 0.000 1.462 98 H HN 0.268 nan 8.280 nan 0.000 0.555 99 A N 2.167 124.991 122.820 0.006 0.000 1.948 99 A HA -0.179 4.171 4.320 0.050 0.000 0.220 99 A C 2.223 179.803 177.584 -0.007 0.000 1.177 99 A CA 1.371 53.398 52.037 -0.015 0.000 0.636 99 A CB -1.061 17.936 19.000 -0.004 0.000 0.815 99 A HN 0.734 nan 8.150 nan 0.000 0.449 100 W N -1.038 120.294 121.300 0.054 0.000 2.341 100 W HA 0.041 4.730 4.660 0.048 0.000 0.283 100 W C 0.277 176.916 176.519 0.200 0.000 1.215 100 W CA 0.536 57.970 57.345 0.149 0.000 1.211 100 W CB -0.851 28.773 29.460 0.273 0.000 1.131 100 W HN 0.270 nan 8.180 nan 0.000 0.552 101 L N 2.609 123.325 121.223 -0.845 0.000 2.276 101 L HA 0.199 4.569 4.340 0.050 0.000 0.286 101 L C 1.353 178.028 176.870 -0.325 0.000 1.024 101 L CA -0.151 54.195 54.840 -0.823 0.000 0.826 101 L CB 1.308 42.478 42.059 -1.482 0.000 1.211 101 L HN -0.168 nan 8.230 nan 0.000 0.422 102 E N 3.322 123.439 120.200 -0.137 0.000 2.204 102 E HA -0.191 4.189 4.350 0.050 0.000 0.195 102 E C 1.604 177.934 176.600 -0.450 0.000 0.990 102 E CA 1.324 57.595 56.400 -0.215 0.000 0.821 102 E CB -0.090 29.555 29.700 -0.092 0.000 0.750 102 E HN 0.769 nan 8.360 nan 0.000 0.477 103 L N -0.289 120.689 121.223 -0.408 0.000 2.079 103 L HA -0.208 4.162 4.340 0.050 0.000 0.210 103 L C 2.108 178.897 176.870 -0.134 0.000 1.081 103 L CA 1.556 56.187 54.840 -0.349 0.000 0.752 103 L CB -0.509 41.512 42.059 -0.063 0.000 0.896 103 L HN 0.308 nan 8.230 nan 0.000 0.433 104 A N -0.428 122.398 122.820 0.009 0.000 2.067 104 A HA -0.175 4.175 4.320 0.050 0.000 0.219 104 A C 1.733 179.324 177.584 0.012 0.000 1.158 104 A CA 1.506 53.609 52.037 0.111 0.000 0.661 104 A CB -0.405 18.645 19.000 0.083 0.000 0.801 104 A HN 0.561 nan 8.150 nan 0.000 0.452 105 N N -0.708 117.945 118.700 -0.078 0.000 2.373 105 N HA -0.024 4.746 4.740 0.050 0.000 0.181 105 N C 1.366 176.817 175.510 -0.099 0.000 1.082 105 N CA 0.493 53.498 53.050 -0.075 0.000 0.885 105 N CB 0.035 38.472 38.487 -0.083 0.000 0.977 105 N HN 0.477 nan 8.380 nan 0.000 0.462 106 Q N 0.418 120.118 119.800 -0.166 0.000 2.297 106 Q HA 0.227 4.596 4.340 0.050 0.000 0.203 106 Q C 0.612 176.540 176.000 -0.121 0.000 0.931 106 Q CA 0.079 55.775 55.803 -0.178 0.000 0.885 106 Q CB 0.775 29.312 28.738 -0.334 0.000 0.991 106 Q HN 0.350 nan 8.270 nan 0.000 0.498 107 I N 1.665 122.177 120.570 -0.096 0.000 2.505 107 I HA -0.069 4.131 4.170 0.050 0.000 0.287 107 I C 1.321 177.417 176.117 -0.035 0.000 1.104 107 I CA -0.192 61.063 61.300 -0.075 0.000 1.387 107 I CB 0.971 38.942 38.000 -0.048 0.000 1.404 107 I HN -0.163 nan 8.210 nan 0.000 0.528 108 V N 4.448 124.338 119.914 -0.040 0.000 2.500 108 V HA 0.006 4.156 4.120 0.050 0.000 0.243 108 V C 0.303 176.394 176.094 -0.006 0.000 1.039 108 V CA 1.247 63.537 62.300 -0.017 0.000 1.053 108 V CB -0.312 31.501 31.823 -0.018 0.000 0.695 108 V HN 0.856 nan 8.190 nan 0.000 0.463 109 D N -1.797 118.593 120.400 -0.017 0.000 2.803 109 D HA 0.469 5.139 4.640 0.050 0.000 0.218 109 D C -1.560 174.720 176.300 -0.033 0.000 1.245 109 D CA -0.142 53.854 54.000 -0.007 0.000 0.821 109 D CB 2.373 43.172 40.800 -0.000 0.000 1.626 109 D HN -0.130 nan 8.370 nan 0.000 0.487 110 V N 3.321 123.223 119.914 -0.020 0.000 2.525 110 V HA 0.544 4.694 4.120 0.050 0.000 0.299 110 V C -0.512 175.588 176.094 0.009 0.000 1.034 110 V CA -0.717 61.546 62.300 -0.061 0.000 0.863 110 V CB 1.787 33.507 31.823 -0.172 0.000 0.999 110 V HN 0.447 nan 8.190 nan 0.000 0.423 111 K N 2.786 123.195 120.400 0.014 0.000 2.427 111 K HA 0.794 5.144 4.320 0.050 0.000 0.252 111 K C -0.503 176.119 176.600 0.037 0.000 0.931 111 K CA -0.659 55.648 56.287 0.033 0.000 0.793 111 K CB 2.752 35.269 32.500 0.028 0.000 1.211 111 K HN 0.776 nan 8.250 nan 0.000 0.426 112 A N 4.128 126.969 122.820 0.034 0.000 2.350 112 A HA 0.217 4.567 4.320 0.050 0.000 0.293 112 A C 0.894 178.488 177.584 0.017 0.000 1.231 112 A CA -0.342 51.707 52.037 0.020 0.000 0.883 112 A CB -0.239 18.762 19.000 0.003 0.000 1.133 112 A HN 0.822 nan 8.150 nan 0.000 0.533 113 L N 2.081 123.318 121.223 0.022 0.000 2.341 113 L HA 0.068 4.438 4.340 0.050 0.000 0.214 113 L C 1.185 178.059 176.870 0.007 0.000 1.115 113 L CA 1.116 55.966 54.840 0.017 0.000 0.820 113 L CB -0.475 41.599 42.059 0.025 0.000 0.944 113 L HN 0.901 nan 8.230 nan 0.000 0.452 114 S N -2.672 113.028 115.700 0.001 0.000 2.683 114 S HA 0.232 4.732 4.470 0.050 0.000 0.269 114 S C 0.201 174.785 174.600 -0.027 0.000 1.165 114 S CA -0.890 57.304 58.200 -0.010 0.000 0.840 114 S CB 1.376 64.572 63.200 -0.007 0.000 1.169 114 S HN -0.105 nan 8.310 nan 0.000 0.490 115 K N 0.496 120.874 120.400 -0.038 0.000 2.209 115 K HA -0.046 4.304 4.320 0.050 0.000 0.204 115 K C 1.466 178.015 176.600 -0.085 0.000 1.048 115 K CA 1.874 58.121 56.287 -0.066 0.000 0.940 115 K CB -0.457 32.008 32.500 -0.058 0.000 0.729 115 K HN 0.827 nan 8.250 nan 0.000 0.451 116 T N -2.270 112.255 114.554 -0.047 0.000 3.003 116 T HA 0.146 4.526 4.350 0.050 0.000 0.261 116 T C 0.206 174.915 174.700 0.015 0.000 1.003 116 T CA -0.394 61.687 62.100 -0.031 0.000 0.917 116 T CB 0.464 69.322 68.868 -0.017 0.000 1.084 116 T HN -0.141 nan 8.240 nan 0.000 0.522 117 E N 1.440 121.653 120.200 0.021 0.000 2.155 117 E HA 0.528 4.908 4.350 0.050 0.000 0.264 117 E C -1.597 175.049 176.600 0.076 0.000 0.886 117 E CA -0.668 55.772 56.400 0.066 0.000 0.752 117 E CB 2.515 32.244 29.700 0.049 0.000 1.133 117 E HN 0.228 nan 8.360 nan 0.000 0.414 118 L N 2.785 124.097 121.223 0.148 0.000 2.325 118 L HA 0.314 4.684 4.340 0.050 0.000 0.281 118 L C -0.676 176.332 176.870 0.230 0.000 1.004 118 L CA -0.312 54.620 54.840 0.153 0.000 0.823 118 L CB 1.683 43.830 42.059 0.146 0.000 1.236 118 L HN 0.406 nan 8.230 nan 0.000 0.415 119 Q N 4.741 124.627 119.800 0.144 0.000 2.322 119 Q HA 0.622 4.992 4.340 0.050 0.000 0.265 119 Q C -1.452 174.607 176.000 0.099 0.000 0.985 119 Q CA -0.453 55.440 55.803 0.150 0.000 0.849 119 Q CB 1.441 30.232 28.738 0.088 0.000 1.274 119 Q HN 0.724 nan 8.270 nan 0.000 0.449 120 I N 2.991 123.656 120.570 0.159 0.000 2.406 120 I HA 0.351 4.551 4.170 0.050 0.000 0.290 120 I C -0.474 175.663 176.117 0.034 0.000 0.999 120 I CA -0.622 60.702 61.300 0.039 0.000 1.124 120 I CB 2.175 40.217 38.000 0.070 0.000 1.289 120 I HN 0.524 nan 8.210 nan 0.000 0.441 121 T N 7.098 121.634 114.554 -0.028 0.000 2.823 121 T HA 0.659 5.039 4.350 0.050 0.000 0.279 121 T C -0.237 174.417 174.700 -0.076 0.000 0.998 121 T CA -0.478 61.607 62.100 -0.025 0.000 0.994 121 T CB 1.299 70.161 68.868 -0.009 0.000 0.960 121 T HN 0.271 nan 8.240 nan 0.000 0.448 122 L N 2.895 124.071 121.223 -0.078 0.000 2.333 122 L HA 0.524 4.894 4.340 0.050 0.000 0.269 122 L C 1.615 178.460 176.870 -0.041 0.000 1.010 122 L CA -1.120 53.660 54.840 -0.100 0.000 0.818 122 L CB 1.738 43.702 42.059 -0.157 0.000 1.306 122 L HN 0.682 nan 8.230 nan 0.000 0.430 123 K N 0.008 120.386 120.400 -0.038 0.000 2.217 123 K HA 0.032 4.382 4.320 0.050 0.000 0.202 123 K C 0.567 177.174 176.600 0.011 0.000 1.051 123 K CA 0.816 57.095 56.287 -0.012 0.000 0.952 123 K CB 0.133 32.624 32.500 -0.015 0.000 0.736 123 K HN 0.616 nan 8.250 nan 0.000 0.453 124 S N -0.822 114.895 115.700 0.028 0.000 2.651 124 S HA 0.617 5.117 4.470 0.050 0.000 0.279 124 S C -0.724 173.949 174.600 0.122 0.000 1.148 124 S CA -0.724 57.520 58.200 0.074 0.000 0.837 124 S CB 1.686 64.942 63.200 0.094 0.000 1.138 124 S HN 0.200 nan 8.310 nan 0.000 0.478 125 A N 1.480 124.397 122.820 0.162 0.000 3.026 125 A HA 0.310 4.660 4.320 0.050 0.000 0.272 125 A C -0.348 177.479 177.584 0.406 0.000 1.782 125 A CA -0.227 51.957 52.037 0.246 0.000 1.451 125 A CB -1.604 17.497 19.000 0.169 0.000 1.081 125 A HN 0.786 nan 8.150 nan 0.000 0.611 126 Y N 2.653 123.042 120.300 0.147 0.000 2.587 126 Y HA 0.163 4.743 4.550 0.050 0.000 0.344 126 Y C 1.083 177.069 175.900 0.144 0.000 1.061 126 Y CA -0.303 57.851 58.100 0.090 0.000 1.370 126 Y CB 0.025 38.479 38.460 -0.010 0.000 1.163 126 Y HN 0.700 nan 8.280 nan 0.000 0.527 127 Y N 6.679 126.774 120.300 -0.343 0.000 2.181 127 Y HA 0.093 4.673 4.550 0.049 0.000 0.288 127 Y C -1.272 174.442 175.900 -0.310 0.000 1.146 127 Y CA 0.276 58.206 58.100 -0.284 0.000 1.164 127 Y CB -1.764 36.405 38.460 -0.485 0.000 0.982 127 Y HN 0.414 nan 8.280 nan 0.000 0.515 128 P HA 0.037 nan 4.420 nan 0.000 0.255 128 P C 1.110 178.196 177.300 -0.357 0.000 1.427 128 P CA 0.147 62.660 63.100 -0.978 0.000 0.863 128 P CB -0.923 29.816 31.700 -1.601 0.000 1.444 129 F N 1.249 121.013 119.950 -0.310 0.000 2.043 129 F HA -0.303 4.254 4.527 0.049 0.000 0.297 129 F C 1.768 177.404 175.800 -0.274 0.000 1.118 129 F CA 1.695 59.574 58.000 -0.203 0.000 1.202 129 F CB -0.461 38.286 39.000 -0.421 0.000 0.965 129 F HN -0.198 nan 8.300 nan 0.000 0.482 130 L N -0.093 120.798 121.223 -0.554 0.000 2.046 130 L HA -0.244 4.126 4.340 0.050 0.000 0.208 130 L C 2.627 179.317 176.870 -0.300 0.000 1.077 130 L CA 1.505 56.003 54.840 -0.571 0.000 0.747 130 L CB -0.968 40.882 42.059 -0.348 0.000 0.896 130 L HN 0.328 nan 8.230 nan 0.000 0.432 131 Q N 0.076 119.775 119.800 -0.168 0.000 2.135 131 Q HA -0.238 4.132 4.340 0.050 0.000 0.204 131 Q C 2.062 177.996 176.000 -0.109 0.000 0.981 131 Q CA 1.662 57.407 55.803 -0.097 0.000 0.856 131 Q CB 0.081 28.756 28.738 -0.106 0.000 0.902 131 Q HN 0.565 nan 8.270 nan 0.000 0.425 132 E N -0.045 120.101 120.200 -0.090 0.000 2.158 132 E HA -0.106 4.274 4.350 0.050 0.000 0.191 132 E C 2.048 178.644 176.600 -0.006 0.000 0.982 132 E CA 0.412 56.824 56.400 0.021 0.000 0.823 132 E CB 0.056 29.851 29.700 0.157 0.000 0.766 132 E HN 0.352 nan 8.360 nan 0.000 0.468 133 L N 0.597 121.696 121.223 -0.207 0.000 2.191 133 L HA -0.142 4.228 4.340 0.050 0.000 0.212 133 L C 2.406 179.228 176.870 -0.080 0.000 1.103 133 L CA 0.786 55.506 54.840 -0.200 0.000 0.769 133 L CB -0.331 41.449 42.059 -0.465 0.000 0.908 133 L HN 0.128 nan 8.230 nan 0.000 0.438 134 A N -0.364 122.403 122.820 -0.087 0.000 2.167 134 A HA 0.103 4.453 4.320 0.050 0.000 0.214 134 A C 1.198 178.761 177.584 -0.035 0.000 1.151 134 A CA 0.089 52.102 52.037 -0.039 0.000 0.735 134 A CB -0.325 18.679 19.000 0.006 0.000 0.802 134 A HN 0.232 nan 8.150 nan 0.000 0.467 135 L N -0.573 120.628 121.223 -0.037 0.000 2.482 135 L HA 0.080 4.450 4.340 0.050 0.000 0.273 135 L C -1.307 175.576 176.870 0.020 0.000 1.228 135 L CA -1.444 53.379 54.840 -0.028 0.000 0.827 135 L CB 0.192 42.274 42.059 0.039 0.000 1.099 135 L HN 0.045 nan 8.230 nan 0.000 0.494 136 P HA -0.143 nan 4.420 nan 0.000 0.216 136 P C -0.623 176.669 177.300 -0.013 0.000 1.150 136 P CA 1.470 64.592 63.100 0.037 0.000 0.843 136 P CB 0.170 31.907 31.700 0.063 0.000 0.787 137 R N -3.199 117.299 120.500 -0.004 0.000 2.692 137 R HA 0.382 4.751 4.340 0.050 0.000 0.269 137 R C -2.817 173.432 176.300 -0.086 0.000 1.030 137 R CA -1.645 54.378 56.100 -0.129 0.000 0.882 137 R CB 0.138 30.303 30.300 -0.225 0.000 1.250 137 R HN -0.245 nan 8.270 nan 0.000 0.465 138 P HA 0.179 nan 4.420 nan 0.000 0.267 138 P C -0.385 176.437 177.300 -0.796 0.000 1.289 138 P CA 0.112 62.819 63.100 -0.655 0.000 0.866 138 P CB 0.187 31.320 31.700 -0.945 0.000 1.309 139 F N 1.092 120.795 119.950 -0.413 0.000 2.871 139 F HA 0.306 4.863 4.527 0.049 0.000 0.317 139 F C 1.273 176.558 175.800 -0.858 0.000 1.193 139 F CA -0.416 57.173 58.000 -0.685 0.000 1.311 139 F CB 0.049 38.737 39.000 -0.520 0.000 1.380 139 F HN -0.308 nan 8.300 nan 0.000 0.557 140 R N -0.279 119.829 120.500 -0.653 0.000 2.919 140 R HA 0.640 5.010 4.340 0.050 0.000 0.260 140 R C -1.393 174.489 176.300 -0.696 0.000 1.067 140 R CA -1.031 54.651 56.100 -0.697 0.000 1.003 140 R CB 1.794 31.991 30.300 -0.173 0.000 1.192 140 R HN 0.019 nan 8.270 nan 0.000 0.488 141 F N 1.143 121.221 119.950 0.213 0.000 2.427 141 F HA 0.468 5.025 4.527 0.050 0.000 0.348 141 F C 0.233 176.339 175.800 0.509 0.000 1.125 141 F CA -0.708 57.518 58.000 0.375 0.000 0.989 141 F CB 1.276 40.587 39.000 0.518 0.000 1.165 141 F HN 0.220 nan 8.300 nan 0.000 0.442 142 I N 2.677 123.487 120.570 0.400 0.000 2.488 142 I HA 0.693 4.893 4.170 0.050 0.000 0.299 142 I C 0.094 176.177 176.117 -0.058 0.000 0.984 142 I CA -0.772 60.701 61.300 0.287 0.000 1.250 142 I CB 1.262 39.273 38.000 0.019 0.000 1.389 142 I HN 0.730 nan 8.210 nan 0.000 0.488 143 A N 7.977 130.376 122.820 -0.701 0.000 2.545 143 A HA 0.215 4.565 4.320 0.050 0.000 0.253 143 A C -1.907 175.306 177.584 -0.619 0.000 1.074 143 A CA -0.753 50.487 52.037 -1.327 0.000 0.760 143 A CB -0.471 17.939 19.000 -0.983 0.000 1.005 143 A HN 0.675 nan 8.150 nan 0.000 0.506 144 P HA -0.163 nan 4.420 nan 0.000 0.221 144 P C 1.604 178.463 177.300 -0.735 0.000 1.145 144 P CA 1.667 64.086 63.100 -1.134 0.000 0.795 144 P CB 0.057 31.259 31.700 -0.829 0.000 0.775 145 S N -1.047 114.411 115.700 -0.405 0.000 2.465 145 S HA -0.175 4.325 4.470 0.050 0.000 0.241 145 S C 1.588 176.097 174.600 -0.152 0.000 1.000 145 S CA 0.938 59.001 58.200 -0.229 0.000 0.964 145 S CB -0.900 62.207 63.200 -0.155 0.000 0.763 145 S HN 0.160 nan 8.310 nan 0.000 0.512 146 Q N 0.222 119.944 119.800 -0.130 0.000 2.319 146 Q HA 0.376 4.746 4.340 0.050 0.000 0.202 146 Q C -0.029 176.066 176.000 0.157 0.000 0.896 146 Q CA -0.236 55.568 55.803 0.002 0.000 0.942 146 Q CB -0.232 28.507 28.738 0.002 0.000 1.083 146 Q HN 0.649 nan 8.270 nan 0.000 0.510 147 F N 1.652 121.547 119.950 -0.091 0.000 2.545 147 F HA 0.041 4.598 4.527 0.050 0.000 0.348 147 F C 0.968 176.705 175.800 -0.106 0.000 1.163 147 F CA -0.105 57.847 58.000 -0.079 0.000 1.331 147 F CB 0.623 39.587 39.000 -0.059 0.000 1.138 147 F HN -0.295 nan 8.300 nan 0.000 0.602 148 K N 1.777 122.230 120.400 0.089 0.000 2.293 148 K HA 0.111 4.461 4.320 0.050 0.000 0.267 148 K C -0.202 176.402 176.600 0.007 0.000 1.010 148 K CA -0.672 55.623 56.287 0.013 0.000 0.875 148 K CB 1.025 33.524 32.500 -0.002 0.000 1.106 148 K HN 0.560 nan 8.250 nan 0.000 0.450 149 N N 2.992 121.669 118.700 -0.038 0.000 2.716 149 N HA -0.250 4.520 4.740 0.050 0.000 0.250 149 N C -0.697 174.903 175.510 0.149 0.000 1.033 149 N CA 1.051 54.117 53.050 0.027 0.000 0.727 149 N CB -1.294 37.241 38.487 0.081 0.000 0.950 149 N HN 0.913 nan 8.380 nan 0.000 0.541 150 H N -3.074 116.113 119.070 0.195 0.000 2.958 150 H HA -0.186 4.400 4.556 0.050 0.000 0.274 150 H C -0.293 175.186 175.328 0.251 0.000 1.184 150 H CA 1.532 57.775 56.048 0.325 0.000 1.143 150 H CB -1.187 28.698 29.762 0.205 0.000 1.297 150 H HN 0.534 nan 8.280 nan 0.000 0.356 151 E N -0.275 119.981 120.200 0.093 0.000 2.423 151 E HA 0.406 4.786 4.350 0.050 0.000 0.269 151 E C 1.261 177.622 176.600 -0.398 0.000 0.948 151 E CA 0.171 56.464 56.400 -0.179 0.000 0.802 151 E CB 1.497 31.160 29.700 -0.061 0.000 1.339 151 E HN 0.232 nan 8.360 nan 0.000 0.445 152 T N -3.567 110.739 114.554 -0.414 0.000 2.958 152 T HA 0.037 4.417 4.350 0.050 0.000 0.256 152 T C 1.672 176.292 174.700 -0.134 0.000 0.983 152 T CA 0.124 62.050 62.100 -0.289 0.000 0.924 152 T CB -0.112 68.581 68.868 -0.292 0.000 1.136 152 T HN 0.482 nan 8.240 nan 0.000 0.506 153 M N 1.241 120.783 119.600 -0.096 0.000 2.358 153 M HA 0.146 4.656 4.480 0.050 0.000 0.264 153 M C 0.573 176.848 176.300 -0.042 0.000 1.064 153 M CA 1.538 56.810 55.300 -0.046 0.000 1.093 153 M CB -1.091 31.492 32.600 -0.028 0.000 1.401 153 M HN 0.108 nan 8.290 nan 0.000 0.440 154 N N 1.172 119.843 118.700 -0.047 0.000 2.251 154 N HA 0.453 5.223 4.740 0.050 0.000 0.217 154 N C -0.067 175.421 175.510 -0.037 0.000 1.124 154 N CA 0.229 53.259 53.050 -0.033 0.000 0.843 154 N CB 0.991 39.466 38.487 -0.021 0.000 1.024 154 N HN 0.618 nan 8.380 nan 0.000 0.501 155 G N 0.892 109.660 108.800 -0.053 0.000 2.515 155 G HA2 -0.024 3.966 3.960 0.050 0.000 0.686 155 G HA3 -0.024 3.966 3.960 0.050 0.000 0.686 155 G C -0.958 173.909 174.900 -0.055 0.000 1.274 155 G CA -0.726 44.343 45.100 -0.051 0.000 0.874 155 G HN 0.202 nan 8.290 nan 0.000 0.631 156 I N -2.637 117.906 120.570 -0.044 0.000 3.206 156 I HA 0.831 5.031 4.170 0.050 0.000 0.313 156 I C 0.684 176.798 176.117 -0.004 0.000 1.103 156 I CA -1.422 59.867 61.300 -0.019 0.000 0.985 156 I CB 1.826 39.807 38.000 -0.031 0.000 1.240 156 I HN 0.657 nan 8.210 nan 0.000 0.464 157 K N 1.417 121.825 120.400 0.013 0.000 3.215 157 K HA 0.578 4.928 4.320 0.050 0.000 0.171 157 K C 0.369 176.973 176.600 0.006 0.000 1.127 157 K CA -0.026 56.264 56.287 0.004 0.000 1.421 157 K CB -0.225 32.276 32.500 0.002 0.000 1.962 157 K HN 0.726 nan 8.250 nan 0.000 0.478 158 A N 2.765 125.591 122.820 0.010 0.000 2.327 158 A HA 0.265 4.615 4.320 0.050 0.000 0.283 158 A C -2.292 175.321 177.584 0.048 0.000 1.127 158 A CA -1.358 50.689 52.037 0.016 0.000 0.810 158 A CB -0.020 18.987 19.000 0.010 0.000 1.066 158 A HN 0.244 nan 8.150 nan 0.000 0.492 159 P HA 0.143 nan 4.420 nan 0.000 0.237 159 P C -0.816 176.562 177.300 0.130 0.000 1.788 159 P CA 0.149 63.339 63.100 0.149 0.000 1.061 159 P CB -0.319 31.438 31.700 0.095 0.000 1.967 160 I N 1.875 122.554 120.570 0.181 0.000 2.297 160 I HA 0.393 4.593 4.170 0.050 0.000 0.291 160 I C 1.191 177.515 176.117 0.346 0.000 1.033 160 I CA -0.230 61.169 61.300 0.164 0.000 1.253 160 I CB 0.812 38.865 38.000 0.088 0.000 1.396 160 I HN 0.160 nan 8.210 nan 0.000 0.476 161 G N 3.698 112.654 108.800 0.261 0.000 3.016 161 G HA2 0.496 4.486 3.960 0.050 0.000 0.270 161 G HA3 0.496 4.486 3.960 0.050 0.000 0.270 161 G C 0.512 175.683 174.900 0.452 0.000 1.352 161 G CA -0.006 45.359 45.100 0.441 0.000 1.060 161 G HN 0.500 nan 8.290 nan 0.000 0.538 162 T N -2.731 112.025 114.554 0.336 0.000 3.069 162 T HA 0.363 4.742 4.350 0.050 0.000 0.252 162 T C 1.193 176.103 174.700 0.350 0.000 1.053 162 T CA 0.596 62.826 62.100 0.216 0.000 0.964 162 T CB 0.174 69.022 68.868 -0.034 0.000 1.005 162 T HN 0.750 nan 8.240 nan 0.000 0.532 163 G N 2.514 111.447 108.800 0.222 0.000 2.651 163 G HA2 0.429 4.419 3.960 0.050 0.000 0.260 163 G HA3 0.429 4.419 3.960 0.050 0.000 0.260 163 G C -1.270 173.412 174.900 -0.364 0.000 1.216 163 G CA -1.303 43.841 45.100 0.072 0.000 0.913 163 G HN 0.081 nan 8.290 nan 0.000 0.535 164 P HA -0.002 nan 4.420 nan 0.000 0.230 164 P C -0.496 176.149 177.300 -1.092 0.000 1.158 164 P CA 0.808 63.054 63.100 -1.422 0.000 0.769 164 P CB 0.208 30.998 31.700 -1.516 0.000 0.807 165 W N 0.041 121.234 121.300 -0.178 0.000 2.761 165 W HA 0.570 5.260 4.660 0.050 0.000 0.340 165 W C -0.168 176.385 176.519 0.057 0.000 1.072 165 W CA -0.839 56.491 57.345 -0.025 0.000 1.215 165 W CB 1.386 30.834 29.460 -0.021 0.000 1.420 165 W HN -0.362 nan 8.180 nan 0.000 0.519 166 I N 3.331 124.127 120.570 0.377 0.000 2.465 166 I HA 0.222 4.422 4.170 0.050 0.000 0.291 166 I C -0.619 175.587 176.117 0.147 0.000 1.014 166 I CA -1.278 60.144 61.300 0.204 0.000 1.093 166 I CB 1.538 39.602 38.000 0.107 0.000 1.267 166 I HN 0.150 nan 8.210 nan 0.000 0.431 167 L N 6.065 127.246 121.223 -0.071 0.000 2.477 167 L HA 0.042 4.412 4.340 0.050 0.000 0.272 167 L C 1.179 177.901 176.870 -0.246 0.000 1.157 167 L CA 0.944 55.491 54.840 -0.488 0.000 0.889 167 L CB 0.620 42.371 42.059 -0.513 0.000 1.158 167 L HN 0.743 nan 8.230 nan 0.000 0.473 168 Q N 3.808 123.463 119.800 -0.241 0.000 2.107 168 Q HA 0.061 4.431 4.340 0.050 0.000 0.195 168 Q C -0.450 175.495 176.000 -0.091 0.000 0.964 168 Q CA 1.181 56.922 55.803 -0.102 0.000 0.833 168 Q CB 0.395 29.103 28.738 -0.051 0.000 0.910 168 Q HN 0.847 nan 8.270 nan 0.000 0.465 169 E N -1.107 119.031 120.200 -0.105 0.000 2.401 169 E HA 0.498 4.878 4.350 0.050 0.000 0.280 169 E C -1.606 174.980 176.600 -0.023 0.000 1.039 169 E CA -0.857 55.523 56.400 -0.032 0.000 0.814 169 E CB 1.596 31.339 29.700 0.071 0.000 1.275 169 E HN -0.063 nan 8.360 nan 0.000 0.448 170 S N 0.416 116.085 115.700 -0.052 0.000 2.541 170 S HA 0.507 5.007 4.470 0.050 0.000 0.280 170 S C -1.146 173.319 174.600 -0.226 0.000 1.112 170 S CA -0.967 57.165 58.200 -0.112 0.000 0.925 170 S CB 1.420 64.549 63.200 -0.118 0.000 1.067 170 S HN 0.354 nan 8.310 nan 0.000 0.479 171 K N 2.138 122.262 120.400 -0.459 0.000 2.502 171 K HA 0.336 4.686 4.320 0.050 0.000 0.254 171 K C -1.195 175.211 176.600 -0.323 0.000 0.947 171 K CA -0.879 55.108 56.287 -0.500 0.000 0.834 171 K CB 2.078 34.001 32.500 -0.961 0.000 1.112 171 K HN 0.447 nan 8.250 nan 0.000 0.427 172 L N 3.381 124.497 121.223 -0.179 0.000 2.540 172 L HA -0.070 4.300 4.340 0.050 0.000 0.276 172 L C 0.798 177.617 176.870 -0.084 0.000 1.212 172 L CA 1.318 56.098 54.840 -0.101 0.000 0.893 172 L CB -0.493 41.527 42.059 -0.065 0.000 1.138 172 L HN 0.857 nan 8.230 nan 0.000 0.491 173 N N 1.263 119.939 118.700 -0.039 0.000 2.863 173 N HA -0.267 4.503 4.740 0.050 0.000 0.245 173 N C 0.540 176.047 175.510 -0.005 0.000 1.001 173 N CA 1.911 54.957 53.050 -0.007 0.000 0.901 173 N CB -0.494 37.989 38.487 -0.007 0.000 1.124 173 N HN 0.903 nan 8.380 nan 0.000 0.582 174 Q N -2.395 117.369 119.800 -0.060 0.000 2.579 174 Q HA 0.237 4.607 4.340 0.050 0.000 0.198 174 Q C -0.296 175.769 176.000 0.109 0.000 0.769 174 Q CA 0.819 56.610 55.803 -0.019 0.000 0.861 174 Q CB 0.673 29.326 28.738 -0.142 0.000 1.227 174 Q HN 0.504 nan 8.270 nan 0.000 0.615 175 Y N -1.521 118.829 120.300 0.085 0.000 2.713 175 Y HA 0.617 5.197 4.550 0.050 0.000 0.335 175 Y C -2.065 173.900 175.900 0.108 0.000 1.222 175 Y CA -1.534 56.637 58.100 0.119 0.000 1.061 175 Y CB 1.087 39.602 38.460 0.091 0.000 1.314 175 Y HN -0.174 nan 8.280 nan 0.000 0.453 176 D N 0.934 121.614 120.400 0.467 0.000 2.879 176 D HA 0.556 5.226 4.640 0.050 0.000 0.236 176 D C -1.427 175.099 176.300 0.378 0.000 1.171 176 D CA -0.432 53.759 54.000 0.318 0.000 0.868 176 D CB 3.212 44.132 40.800 0.201 0.000 1.598 176 D HN 0.474 nan 8.370 nan 0.000 0.497 177 V N 2.281 122.278 119.914 0.139 0.000 2.448 177 V HA 0.478 4.627 4.120 0.050 0.000 0.295 177 V C -0.685 175.335 176.094 -0.122 0.000 1.025 177 V CA -0.661 61.685 62.300 0.076 0.000 0.859 177 V CB 1.106 32.934 31.823 0.009 0.000 0.988 177 V HN 0.357 nan 8.190 nan 0.000 0.431 178 F N 3.662 123.637 119.950 0.042 0.000 2.480 178 F HA 0.788 5.345 4.527 0.050 0.000 0.329 178 F C 0.202 176.052 175.800 0.084 0.000 1.091 178 F CA -0.789 57.239 58.000 0.046 0.000 0.972 178 F CB 2.160 41.144 39.000 -0.027 0.000 1.150 178 F HN 0.406 nan 8.300 nan 0.000 0.467 179 V N -0.063 120.058 119.914 0.344 0.000 2.960 179 V HA 0.633 4.783 4.120 0.050 0.000 0.315 179 V C -0.264 176.090 176.094 0.434 0.000 1.087 179 V CA -1.442 61.052 62.300 0.324 0.000 0.982 179 V CB 1.692 33.608 31.823 0.154 0.000 1.039 179 V HN 0.822 nan 8.190 nan 0.000 0.437 180 R N 2.316 122.993 120.500 0.295 0.000 2.570 180 R HA 0.099 4.469 4.340 0.050 0.000 0.277 180 R C 0.100 176.352 176.300 -0.080 0.000 1.039 180 R CA -0.056 55.994 56.100 -0.083 0.000 1.065 180 R CB 0.240 30.457 30.300 -0.138 0.000 0.964 180 R HN 0.944 nan 8.270 nan 0.000 0.428 181 N N 3.279 121.859 118.700 -0.200 0.000 2.399 181 N HA -0.043 4.727 4.740 0.050 0.000 0.259 181 N C -0.119 175.361 175.510 -0.050 0.000 1.160 181 N CA 0.117 53.116 53.050 -0.085 0.000 0.946 181 N CB 0.971 39.403 38.487 -0.092 0.000 1.156 181 N HN 0.579 nan 8.380 nan 0.000 0.489 182 E N 2.369 122.565 120.200 -0.007 0.000 2.482 182 E HA -0.039 4.341 4.350 0.050 0.000 0.196 182 E C -0.139 176.475 176.600 0.024 0.000 1.047 182 E CA 0.494 56.895 56.400 0.001 0.000 0.869 182 E CB 0.082 29.785 29.700 0.006 0.000 0.836 182 E HN 0.558 nan 8.360 nan 0.000 0.520 183 N N 0.033 118.764 118.700 0.051 0.000 2.338 183 N HA 0.004 4.774 4.740 0.050 0.000 0.251 183 N C -0.758 174.813 175.510 0.102 0.000 1.199 183 N CA -0.247 52.840 53.050 0.062 0.000 0.879 183 N CB 0.160 38.685 38.487 0.063 0.000 1.159 183 N HN 0.033 nan 8.380 nan 0.000 0.514 184 Y N 1.451 121.712 120.300 -0.066 0.000 2.610 184 Y HA -0.083 4.497 4.550 0.050 0.000 0.332 184 Y C 1.528 177.370 175.900 -0.097 0.000 1.201 184 Y CA -0.567 57.464 58.100 -0.116 0.000 1.465 184 Y CB 0.388 38.697 38.460 -0.252 0.000 1.283 184 Y HN 0.310 nan 8.280 nan 0.000 0.563 185 W N 4.909 125.785 121.300 -0.707 0.000 2.425 185 W HA 0.108 4.798 4.660 0.049 0.000 0.277 185 W C 0.335 176.404 176.519 -0.748 0.000 1.231 185 W CA 0.726 57.686 57.345 -0.642 0.000 1.248 185 W CB -1.046 28.084 29.460 -0.550 0.000 1.117 185 W HN 0.653 nan 8.180 nan 0.000 0.568 186 G N 1.047 108.578 108.800 -2.114 0.000 2.782 186 G HA2 0.216 4.206 3.960 0.050 0.000 0.201 186 G HA3 0.216 4.206 3.960 0.050 0.000 0.201 186 G C -0.913 173.648 174.900 -0.564 0.000 1.374 186 G CA -0.784 43.431 45.100 -1.474 0.000 1.039 186 G HN 0.111 nan 8.290 nan 0.000 0.576 187 E N -0.049 119.998 120.200 -0.253 0.000 2.360 187 E HA 0.233 4.613 4.350 0.050 0.000 0.269 187 E C 0.165 176.769 176.600 0.007 0.000 1.022 187 E CA -0.306 56.049 56.400 -0.075 0.000 0.887 187 E CB 0.573 30.252 29.700 -0.035 0.000 0.990 187 E HN 0.318 nan 8.360 nan 0.000 0.426 188 K N 5.468 125.850 120.400 -0.031 0.000 2.339 188 K HA 0.201 4.551 4.320 0.050 0.000 0.286 188 K C -2.254 174.281 176.600 -0.108 0.000 1.050 188 K CA -1.665 54.580 56.287 -0.070 0.000 0.956 188 K CB 0.551 33.018 32.500 -0.055 0.000 0.990 188 K HN 0.324 nan 8.250 nan 0.000 0.475 189 P HA -0.020 nan 4.420 nan 0.000 0.269 189 P C -0.350 176.927 177.300 -0.038 0.000 1.209 189 P CA -0.057 62.956 63.100 -0.146 0.000 0.776 189 P CB 1.112 32.596 31.700 -0.360 0.000 0.876 190 A N 3.881 126.721 122.820 0.034 0.000 1.930 190 A HA -0.050 4.300 4.320 0.050 0.000 0.217 190 A C 1.088 178.722 177.584 0.083 0.000 1.175 190 A CA 1.097 53.162 52.037 0.047 0.000 0.627 190 A CB -0.659 18.370 19.000 0.049 0.000 0.815 190 A HN 0.471 nan 8.150 nan 0.000 0.443 191 I N 0.138 120.808 120.570 0.167 0.000 2.474 191 I HA 0.124 4.324 4.170 0.050 0.000 0.287 191 I C 1.205 177.488 176.117 0.276 0.000 1.048 191 I CA 0.310 61.740 61.300 0.216 0.000 1.383 191 I CB 1.226 39.379 38.000 0.255 0.000 1.412 191 I HN 0.343 nan 8.210 nan 0.000 0.531 192 K N 4.754 125.263 120.400 0.183 0.000 2.276 192 K HA 0.115 4.465 4.320 0.050 0.000 0.198 192 K C 0.446 177.180 176.600 0.223 0.000 1.052 192 K CA 0.552 56.938 56.287 0.166 0.000 0.984 192 K CB 0.699 33.246 32.500 0.078 0.000 0.836 192 K HN 0.542 nan 8.250 nan 0.000 0.490 193 K N 0.824 121.311 120.400 0.146 0.000 2.525 193 K HA 0.375 4.725 4.320 0.050 0.000 0.254 193 K C -1.717 174.833 176.600 -0.082 0.000 0.934 193 K CA -0.610 55.717 56.287 0.067 0.000 0.802 193 K CB 1.531 34.045 32.500 0.022 0.000 1.295 193 K HN -0.017 nan 8.250 nan 0.000 0.433 194 I N 2.634 123.099 120.570 -0.175 0.000 2.478 194 I HA 0.250 4.449 4.170 0.050 0.000 0.287 194 I C -0.726 175.224 176.117 -0.278 0.000 1.042 194 I CA -0.716 60.335 61.300 -0.416 0.000 1.067 194 I CB 2.344 39.803 38.000 -0.900 0.000 1.233 194 I HN 0.475 nan 8.210 nan 0.000 0.431 195 T N 5.910 120.278 114.554 -0.311 0.000 2.771 195 T HA 0.514 4.894 4.350 0.050 0.000 0.281 195 T C -0.537 174.004 174.700 -0.266 0.000 0.982 195 T CA -0.250 61.753 62.100 -0.162 0.000 0.978 195 T CB 0.385 69.176 68.868 -0.128 0.000 0.930 195 T HN 0.107 nan 8.240 nan 0.000 0.447 196 F N 3.336 123.345 119.950 0.097 0.000 2.361 196 F HA 0.378 4.934 4.527 0.050 0.000 0.364 196 F C 0.827 176.750 175.800 0.205 0.000 1.120 196 F CA -1.121 56.973 58.000 0.158 0.000 1.102 196 F CB 0.669 39.807 39.000 0.231 0.000 1.183 196 F HN 0.347 nan 8.300 nan 0.000 0.476 197 N N 2.262 121.137 118.700 0.292 0.000 2.472 197 N HA 0.219 4.989 4.740 0.050 0.000 0.277 197 N C -0.627 175.055 175.510 0.286 0.000 1.081 197 N CA -0.324 52.885 53.050 0.265 0.000 0.973 197 N CB 1.691 40.279 38.487 0.168 0.000 1.105 197 N HN 0.216 nan 8.380 nan 0.000 0.470 198 V N 4.184 124.249 119.914 0.251 0.000 2.427 198 V HA 0.247 4.397 4.120 0.050 0.000 0.268 198 V C 0.480 176.659 176.094 0.142 0.000 1.046 198 V CA -0.041 62.385 62.300 0.209 0.000 0.970 198 V CB -0.346 31.571 31.823 0.158 0.000 1.001 198 V HN 0.483 nan 8.190 nan 0.000 0.476 199 I N 7.597 128.240 120.570 0.120 0.000 2.595 199 I HA 0.275 4.474 4.170 0.050 0.000 0.276 199 I C -1.926 174.205 176.117 0.023 0.000 1.109 199 I CA -1.425 59.919 61.300 0.073 0.000 1.084 199 I CB 2.286 40.336 38.000 0.084 0.000 1.206 199 I HN 0.415 nan 8.210 nan 0.000 0.486 200 P HA -0.068 nan 4.420 nan 0.000 0.221 200 P C 0.116 177.389 177.300 -0.045 0.000 1.150 200 P CA 0.956 64.039 63.100 -0.029 0.000 0.800 200 P CB 0.151 31.844 31.700 -0.012 0.000 0.787 201 D N -0.397 119.990 120.400 -0.023 0.000 2.232 201 D HA 0.114 4.784 4.640 0.050 0.000 0.242 201 D C -1.402 174.879 176.300 -0.031 0.000 1.093 201 D CA -2.599 51.385 54.000 -0.027 0.000 0.845 201 D CB 1.134 41.929 40.800 -0.010 0.000 1.124 201 D HN -0.105 nan 8.370 nan 0.000 0.467 202 P HA -0.125 nan 4.420 nan 0.000 0.217 202 P C 1.120 178.399 177.300 -0.035 0.000 1.150 202 P CA 1.056 64.122 63.100 -0.057 0.000 0.832 202 P CB 0.138 31.788 31.700 -0.083 0.000 0.787 203 T N -0.384 114.153 114.554 -0.029 0.000 2.746 203 T HA -0.098 4.282 4.350 0.050 0.000 0.267 203 T C 1.783 176.496 174.700 0.021 0.000 1.039 203 T CA 2.122 64.214 62.100 -0.013 0.000 1.142 203 T CB -1.164 67.696 68.868 -0.013 0.000 0.866 203 T HN 0.210 nan 8.240 nan 0.000 0.444 204 T N 1.879 116.446 114.554 0.022 0.000 2.821 204 T HA -0.032 4.347 4.350 0.050 0.000 0.267 204 T C 2.120 176.858 174.700 0.063 0.000 1.046 204 T CA 0.806 62.930 62.100 0.040 0.000 1.139 204 T CB -0.122 68.765 68.868 0.031 0.000 0.871 204 T HN 0.358 nan 8.240 nan 0.000 0.454 205 R N 1.011 121.544 120.500 0.056 0.000 2.073 205 R HA 0.001 4.371 4.340 0.050 0.000 0.234 205 R C 2.892 179.280 176.300 0.146 0.000 1.134 205 R CA 1.364 57.516 56.100 0.086 0.000 0.952 205 R CB -0.561 29.768 30.300 0.050 0.000 0.850 205 R HN 0.382 nan 8.270 nan 0.000 0.433 206 A N 0.757 123.657 122.820 0.134 0.000 1.883 206 A HA -0.141 4.209 4.320 0.050 0.000 0.217 206 A C 2.389 180.158 177.584 0.307 0.000 1.186 206 A CA 1.601 53.788 52.037 0.250 0.000 0.624 206 A CB -0.674 18.386 19.000 0.099 0.000 0.822 206 A HN 0.130 nan 8.150 nan 0.000 0.444 207 V N -0.101 119.923 119.914 0.183 0.000 2.332 207 V HA -0.280 3.870 4.120 0.050 0.000 0.248 207 V C 3.058 179.225 176.094 0.121 0.000 1.055 207 V CA 2.009 64.398 62.300 0.148 0.000 1.038 207 V CB -1.285 30.593 31.823 0.092 0.000 0.651 207 V HN 0.635 nan 8.190 nan 0.000 0.450 208 A N -0.726 122.163 122.820 0.116 0.000 1.940 208 A HA -0.256 4.094 4.320 0.050 0.000 0.219 208 A C 2.106 179.728 177.584 0.063 0.000 1.176 208 A CA 2.124 54.210 52.037 0.082 0.000 0.631 208 A CB -0.679 18.378 19.000 0.094 0.000 0.814 208 A HN 0.550 nan 8.150 nan 0.000 0.446 209 F N 0.685 120.629 119.950 -0.010 0.000 2.128 209 F HA -0.082 4.475 4.527 0.051 0.000 0.295 209 F C 2.192 177.877 175.800 -0.191 0.000 1.100 209 F CA 1.994 59.928 58.000 -0.111 0.000 1.260 209 F CB -0.253 38.667 39.000 -0.133 0.000 1.009 209 F HN 0.328 nan 8.300 nan 0.000 0.476 210 E N -0.653 119.531 120.200 -0.028 0.000 2.160 210 E HA -0.220 4.160 4.350 0.050 0.000 0.195 210 E C 1.946 178.481 176.600 -0.109 0.000 0.991 210 E CA 1.761 58.123 56.400 -0.063 0.000 0.810 210 E CB -0.314 29.481 29.700 0.158 0.000 0.742 210 E HN 0.533 nan 8.360 nan 0.000 0.466 211 T N -3.463 111.035 114.554 -0.093 0.000 3.100 211 T HA 0.213 4.593 4.350 0.050 0.000 0.253 211 T C 1.529 176.148 174.700 -0.134 0.000 1.118 211 T CA 0.424 62.477 62.100 -0.077 0.000 1.058 211 T CB 0.554 69.404 68.868 -0.029 0.000 0.953 211 T HN 0.268 nan 8.240 nan 0.000 0.515 212 G N 1.470 110.120 108.800 -0.249 0.000 2.159 212 G HA2 -0.273 3.717 3.960 0.050 0.000 0.256 212 G HA3 -0.273 3.717 3.960 0.050 0.000 0.256 212 G C 0.541 175.337 174.900 -0.172 0.000 0.977 212 G CA 0.332 45.273 45.100 -0.265 0.000 0.652 212 G HN 0.503 nan 8.290 nan 0.000 0.531 213 D N 0.135 120.465 120.400 -0.116 0.000 2.144 213 D HA 0.033 4.703 4.640 0.050 0.000 0.199 213 D C 1.774 178.046 176.300 -0.048 0.000 0.984 213 D CA 1.616 55.581 54.000 -0.059 0.000 0.834 213 D CB 0.080 40.870 40.800 -0.017 0.000 0.955 213 D HN 0.896 nan 8.370 nan 0.000 0.465 214 I N -3.190 117.351 120.570 -0.048 0.000 3.002 214 I HA 0.380 4.580 4.170 0.050 0.000 0.310 214 I C -0.233 175.879 176.117 -0.008 0.000 1.087 214 I CA -0.775 60.529 61.300 0.006 0.000 1.017 214 I CB 2.438 40.495 38.000 0.095 0.000 1.226 214 I HN -0.434 nan 8.210 nan 0.000 0.443 215 D N 1.928 122.362 120.400 0.057 0.000 2.454 215 D HA 0.373 5.043 4.640 0.050 0.000 0.214 215 D C -0.159 176.298 176.300 0.263 0.000 1.088 215 D CA 0.642 54.695 54.000 0.089 0.000 0.855 215 D CB 1.749 42.564 40.800 0.025 0.000 1.025 215 D HN 0.335 nan 8.370 nan 0.000 0.502 216 L N 0.996 122.363 121.223 0.239 0.000 2.565 216 L HA 0.383 4.753 4.340 0.050 0.000 0.261 216 L C -1.932 175.042 176.870 0.174 0.000 0.932 216 L CA -0.467 54.489 54.840 0.193 0.000 0.878 216 L CB 2.226 44.374 42.059 0.148 0.000 1.333 216 L HN -0.239 nan 8.230 nan 0.000 0.409 217 L N 4.441 125.736 121.223 0.119 0.000 2.386 217 L HA 0.541 4.911 4.340 0.050 0.000 0.271 217 L C -1.645 175.336 176.870 0.186 0.000 0.993 217 L CA -0.630 54.292 54.840 0.137 0.000 0.819 217 L CB 2.332 44.419 42.059 0.046 0.000 1.294 217 L HN 0.519 nan 8.230 nan 0.000 0.414 218 Y N 2.323 122.674 120.300 0.085 0.000 2.401 218 Y HA 0.719 5.299 4.550 0.050 0.000 0.330 218 Y C -0.167 175.801 175.900 0.113 0.000 1.071 218 Y CA -0.238 57.900 58.100 0.064 0.000 1.049 218 Y CB 2.085 40.545 38.460 -0.000 0.000 1.239 218 Y HN 0.644 nan 8.280 nan 0.000 0.437 219 G N 3.859 112.677 108.800 0.031 0.000 2.325 219 G HA2 0.170 4.160 3.960 0.050 0.000 0.295 219 G HA3 0.170 4.160 3.960 0.050 0.000 0.295 219 G C -1.653 173.186 174.900 -0.100 0.000 1.274 219 G CA -0.710 44.442 45.100 0.086 0.000 0.857 219 G HN 0.823 nan 8.290 nan 0.000 0.499 220 N N -0.515 118.133 118.700 -0.086 0.000 2.547 220 N HA 0.235 5.005 4.740 0.050 0.000 0.301 220 N C 1.370 176.764 175.510 -0.193 0.000 1.328 220 N CA 0.380 53.350 53.050 -0.133 0.000 0.932 220 N CB 0.057 38.496 38.487 -0.079 0.000 1.104 220 N HN 0.628 nan 8.380 nan 0.000 0.548 221 E N -1.388 118.699 120.200 -0.187 0.000 2.333 221 E HA -0.088 4.292 4.350 0.050 0.000 0.198 221 E C 1.137 177.618 176.600 -0.199 0.000 1.007 221 E CA 1.365 57.637 56.400 -0.213 0.000 0.845 221 E CB -0.978 28.614 29.700 -0.180 0.000 0.766 221 E HN 0.756 nan 8.360 nan 0.000 0.507 222 G N 1.078 109.772 108.800 -0.177 0.000 2.985 222 G HA2 0.030 4.019 3.960 0.050 0.000 0.209 222 G HA3 0.030 4.019 3.960 0.050 0.000 0.209 222 G C 1.343 176.139 174.900 -0.173 0.000 1.165 222 G CA 0.227 45.226 45.100 -0.167 0.000 0.776 222 G HN 0.258 nan 8.290 nan 0.000 0.541 223 L N 0.331 121.444 121.223 -0.184 0.000 2.046 223 L HA 0.270 4.640 4.340 0.050 0.000 0.208 223 L C 0.894 177.687 176.870 -0.128 0.000 1.077 223 L CA 1.646 56.389 54.840 -0.162 0.000 0.747 223 L CB -0.107 41.861 42.059 -0.152 0.000 0.896 223 L HN 0.327 nan 8.230 nan 0.000 0.432 224 L N -6.352 114.788 121.223 -0.139 0.000 2.720 224 L HA 0.610 4.980 4.340 0.050 0.000 0.261 224 L C -2.736 174.044 176.870 -0.150 0.000 1.046 224 L CA -1.970 52.799 54.840 -0.119 0.000 0.886 224 L CB 0.818 42.824 42.059 -0.088 0.000 1.493 224 L HN -0.374 nan 8.230 nan 0.000 0.407 225 P HA 0.224 nan 4.420 nan 0.000 0.264 225 P C 0.533 177.699 177.300 -0.223 0.000 1.193 225 P CA -0.003 62.990 63.100 -0.178 0.000 0.763 225 P CB 0.706 32.297 31.700 -0.182 0.000 0.810 226 L N 2.170 123.272 121.223 -0.202 0.000 2.217 226 L HA -0.132 4.238 4.340 0.050 0.000 0.211 226 L C 2.062 178.680 176.870 -0.419 0.000 1.107 226 L CA 1.211 55.944 54.840 -0.177 0.000 0.783 226 L CB -0.703 41.333 42.059 -0.039 0.000 0.919 226 L HN 0.453 nan 8.230 nan 0.000 0.442 227 D N -0.991 118.856 120.400 -0.923 0.000 2.117 227 D HA -0.194 4.475 4.640 0.050 0.000 0.197 227 D C 1.784 177.746 176.300 -0.563 0.000 0.987 227 D CA 1.934 55.192 54.000 -1.237 0.000 0.829 227 D CB -0.584 39.477 40.800 -1.232 0.000 0.961 227 D HN 0.177 nan 8.370 nan 0.000 0.460 228 T N -0.069 114.200 114.554 -0.475 0.000 2.812 228 T HA -0.055 4.325 4.350 0.050 0.000 0.264 228 T C 1.504 175.781 174.700 -0.706 0.000 1.042 228 T CA 0.834 62.592 62.100 -0.569 0.000 1.140 228 T CB -0.610 67.895 68.868 -0.606 0.000 0.870 228 T HN 0.189 nan 8.240 nan 0.000 0.445 229 F N 2.447 122.046 119.950 -0.586 0.000 2.095 229 F HA -0.073 4.484 4.527 0.050 0.000 0.298 229 F C 2.439 178.126 175.800 -0.189 0.000 1.104 229 F CA 1.137 58.912 58.000 -0.374 0.000 1.232 229 F CB -0.632 38.221 39.000 -0.246 0.000 0.987 229 F HN 0.143 nan 8.300 nan 0.000 0.475 230 A N 0.392 123.122 122.820 -0.150 0.000 1.908 230 A HA -0.251 4.099 4.320 0.050 0.000 0.218 230 A C 2.204 179.695 177.584 -0.156 0.000 1.181 230 A CA 1.993 53.944 52.037 -0.143 0.000 0.627 230 A CB -0.856 18.124 19.000 -0.034 0.000 0.818 230 A HN 0.445 nan 8.150 nan 0.000 0.445 231 R N -1.106 119.310 120.500 -0.140 0.000 2.073 231 R HA -0.098 4.272 4.340 0.050 0.000 0.234 231 R C 1.708 178.077 176.300 0.114 0.000 1.134 231 R CA 1.750 57.834 56.100 -0.026 0.000 0.952 231 R CB -0.763 29.523 30.300 -0.024 0.000 0.850 231 R HN 0.411 nan 8.270 nan 0.000 0.433 232 F N 0.884 120.773 119.950 -0.102 0.000 2.161 232 F HA -0.144 4.413 4.527 0.050 0.000 0.300 232 F C 2.552 178.262 175.800 -0.149 0.000 1.089 232 F CA 1.481 59.480 58.000 -0.002 0.000 1.282 232 F CB -1.291 37.672 39.000 -0.063 0.000 1.010 232 F HN 0.256 nan 8.300 nan 0.000 0.485 233 S N -0.496 115.100 115.700 -0.174 0.000 2.447 233 S HA -0.191 4.309 4.470 0.050 0.000 0.233 233 S C 1.551 176.085 174.600 -0.110 0.000 1.006 233 S CA 0.961 59.006 58.200 -0.258 0.000 0.957 233 S CB -0.560 62.389 63.200 -0.419 0.000 0.773 233 S HN 0.567 nan 8.310 nan 0.000 0.507 234 Q N 0.695 120.455 119.800 -0.067 0.000 2.392 234 Q HA 0.248 4.618 4.340 0.050 0.000 0.203 234 Q C -0.002 175.962 176.000 -0.061 0.000 0.917 234 Q CA -0.215 55.558 55.803 -0.049 0.000 0.939 234 Q CB 0.015 28.731 28.738 -0.036 0.000 1.063 234 Q HN 0.446 nan 8.270 nan 0.000 0.516 235 N N 2.184 120.836 118.700 -0.080 0.000 2.401 235 N HA 0.047 4.817 4.740 0.050 0.000 0.255 235 N C -1.841 173.551 175.510 -0.198 0.000 1.110 235 N CA -1.673 51.251 53.050 -0.212 0.000 0.949 235 N CB 1.251 39.468 38.487 -0.449 0.000 1.110 235 N HN -0.030 nan 8.380 nan 0.000 0.490 236 P HA -0.024 nan 4.420 nan 0.000 0.230 236 P C 0.584 177.839 177.300 -0.074 0.000 1.158 236 P CA 0.518 63.568 63.100 -0.083 0.000 0.769 236 P CB 0.268 31.929 31.700 -0.065 0.000 0.807 237 A N -1.817 120.896 122.820 -0.180 0.000 2.119 237 A HA 0.022 4.372 4.320 0.050 0.000 0.216 237 A C 0.569 178.265 177.584 0.187 0.000 1.152 237 A CA 0.676 52.660 52.037 -0.087 0.000 0.708 237 A CB -0.647 18.222 19.000 -0.218 0.000 0.805 237 A HN 0.055 nan 8.150 nan 0.000 0.460 238 Y N -1.610 118.706 120.300 0.027 0.000 2.602 238 Y HA 0.609 5.188 4.550 0.050 0.000 0.330 238 Y C 0.046 176.010 175.900 0.106 0.000 1.114 238 Y CA -2.126 56.022 58.100 0.081 0.000 1.182 238 Y CB 0.477 38.924 38.460 -0.021 0.000 1.305 238 Y HN 0.302 nan 8.280 nan 0.000 0.502 239 H N -0.064 119.116 119.070 0.183 0.000 2.538 239 H HA 0.643 5.229 4.556 0.050 0.000 0.353 239 H C -0.940 174.402 175.328 0.024 0.000 1.109 239 H CA -0.487 55.609 56.048 0.081 0.000 1.192 239 H CB 1.430 31.235 29.762 0.072 0.000 1.555 239 H HN 0.696 nan 8.280 nan 0.000 0.518 240 T N 2.091 116.330 114.554 -0.525 0.000 2.906 240 T HA 0.613 4.993 4.350 0.050 0.000 0.295 240 T C -0.833 173.631 174.700 -0.393 0.000 1.075 240 T CA -1.051 60.834 62.100 -0.358 0.000 1.005 240 T CB 2.196 70.822 68.868 -0.404 0.000 1.136 240 T HN 0.668 nan 8.240 nan 0.000 0.498 241 Q N 0.631 120.414 119.800 -0.030 0.000 2.421 241 Q HA 0.679 5.048 4.340 0.050 0.000 0.280 241 Q C -1.672 174.471 176.000 0.239 0.000 1.085 241 Q CA -1.018 54.838 55.803 0.087 0.000 0.807 241 Q CB 3.204 32.014 28.738 0.120 0.000 1.405 241 Q HN 0.626 nan 8.270 nan 0.000 0.419 242 L N 1.892 123.220 121.223 0.176 0.000 2.439 242 L HA 0.438 4.808 4.340 0.050 0.000 0.270 242 L C -0.332 176.527 176.870 -0.018 0.000 0.972 242 L CA -0.434 54.433 54.840 0.046 0.000 0.836 242 L CB 2.090 44.204 42.059 0.091 0.000 1.255 242 L HN 0.893 nan 8.230 nan 0.000 0.404 243 S N 3.362 118.923 115.700 -0.230 0.000 2.634 243 S HA 0.352 4.852 4.470 0.050 0.000 0.261 243 S C -0.032 174.435 174.600 -0.220 0.000 1.271 243 S CA -0.593 57.347 58.200 -0.434 0.000 0.985 243 S CB 1.017 63.579 63.200 -1.063 0.000 0.968 243 S HN 0.672 nan 8.310 nan 0.000 0.568 244 Q N 0.996 120.690 119.800 -0.177 0.000 2.454 244 Q HA 0.276 4.646 4.340 0.050 0.000 0.247 244 Q C -2.278 173.645 176.000 -0.129 0.000 1.028 244 Q CA -1.542 54.198 55.803 -0.105 0.000 0.910 244 Q CB -0.313 28.387 28.738 -0.064 0.000 1.276 244 Q HN 0.485 nan 8.270 nan 0.000 0.489 245 P HA -0.074 nan 4.420 nan 0.000 0.267 245 P C -0.119 177.139 177.300 -0.070 0.000 1.200 245 P CA 0.619 63.684 63.100 -0.057 0.000 0.772 245 P CB 0.336 32.043 31.700 0.011 0.000 0.855 246 I N -0.484 120.055 120.570 -0.052 0.000 4.312 246 I HA 0.364 4.564 4.170 0.050 0.000 0.324 246 I C 0.450 176.573 176.117 0.009 0.000 1.298 246 I CA 0.147 61.429 61.300 -0.029 0.000 1.231 246 I CB 0.185 38.164 38.000 -0.035 0.000 1.152 246 I HN 0.300 nan 8.210 nan 0.000 0.421 247 E N 0.819 121.034 120.200 0.025 0.000 2.432 247 E HA 0.341 4.721 4.350 0.050 0.000 0.279 247 E C -1.358 175.294 176.600 0.087 0.000 1.099 247 E CA -0.826 55.597 56.400 0.040 0.000 0.859 247 E CB 1.118 30.830 29.700 0.020 0.000 1.402 247 E HN -0.061 nan 8.360 nan 0.000 0.451 248 T N 0.810 115.387 114.554 0.038 0.000 2.837 248 T HA 0.479 4.859 4.350 0.050 0.000 0.285 248 T C -0.342 174.294 174.700 -0.107 0.000 0.984 248 T CA -0.557 61.557 62.100 0.024 0.000 1.049 248 T CB 1.351 70.187 68.868 -0.054 0.000 0.947 248 T HN 0.310 nan 8.240 nan 0.000 0.472 249 V N 5.235 125.087 119.914 -0.103 0.000 2.513 249 V HA 0.721 4.871 4.120 0.050 0.000 0.299 249 V C 0.070 176.133 176.094 -0.052 0.000 1.035 249 V CA -0.698 61.560 62.300 -0.070 0.000 0.889 249 V CB 1.312 33.100 31.823 -0.058 0.000 0.988 249 V HN 0.945 nan 8.190 nan 0.000 0.440 250 M N 4.506 124.126 119.600 0.033 0.000 2.683 250 M HA 0.679 5.189 4.480 0.050 0.000 0.274 250 M C -2.187 174.195 176.300 0.137 0.000 1.272 250 M CA -0.829 54.504 55.300 0.055 0.000 0.833 250 M CB 2.313 34.921 32.600 0.013 0.000 1.708 250 M HN 0.308 nan 8.290 nan 0.000 0.463 251 L N 1.818 123.080 121.223 0.065 0.000 2.357 251 L HA 0.807 5.177 4.340 0.050 0.000 0.273 251 L C 0.013 176.956 176.870 0.121 0.000 1.080 251 L CA -0.802 54.032 54.840 -0.011 0.000 0.803 251 L CB 1.649 43.630 42.059 -0.131 0.000 1.174 251 L HN 0.909 nan 8.230 nan 0.000 0.443 252 A N 3.515 126.385 122.820 0.083 0.000 2.304 252 A HA 0.708 5.058 4.320 0.050 0.000 0.323 252 A C -0.900 176.704 177.584 0.033 0.000 1.195 252 A CA -0.502 51.585 52.037 0.084 0.000 0.826 252 A CB 0.813 19.851 19.000 0.064 0.000 1.184 252 A HN 0.415 nan 8.150 nan 0.000 0.496 253 L N 2.256 123.459 121.223 -0.033 0.000 2.309 253 L HA 0.370 4.740 4.340 0.050 0.000 0.282 253 L C 0.295 177.167 176.870 0.004 0.000 1.036 253 L CA -0.565 54.272 54.840 -0.006 0.000 0.806 253 L CB 1.181 43.187 42.059 -0.087 0.000 1.220 253 L HN 0.757 nan 8.230 nan 0.000 0.429 254 N N 0.975 119.676 118.700 0.002 0.000 2.439 254 N HA 0.011 4.781 4.740 0.050 0.000 0.243 254 N C 1.029 176.446 175.510 -0.155 0.000 1.088 254 N CA 0.182 53.136 53.050 -0.160 0.000 0.940 254 N CB 0.864 39.092 38.487 -0.431 0.000 1.180 254 N HN 0.727 nan 8.380 nan 0.000 0.505 255 T N 0.131 114.594 114.554 -0.152 0.000 3.113 255 T HA 0.021 4.401 4.350 0.050 0.000 0.263 255 T C 1.164 175.791 174.700 -0.121 0.000 1.143 255 T CA 0.744 62.766 62.100 -0.130 0.000 1.090 255 T CB 0.065 68.851 68.868 -0.135 0.000 0.922 255 T HN 0.363 nan 8.240 nan 0.000 0.521 256 A N 0.114 122.846 122.820 -0.148 0.000 2.430 256 A HA 0.479 4.829 4.320 0.050 0.000 0.243 256 A C 0.665 178.180 177.584 -0.116 0.000 1.254 256 A CA -0.466 51.495 52.037 -0.126 0.000 0.914 256 A CB 0.076 18.994 19.000 -0.137 0.000 0.998 256 A HN 0.478 nan 8.150 nan 0.000 0.515 257 K N 0.444 120.770 120.400 -0.123 0.000 2.443 257 K HA 0.645 4.995 4.320 0.050 0.000 0.252 257 K C -0.368 176.195 176.600 -0.063 0.000 0.933 257 K CA -0.588 55.637 56.287 -0.104 0.000 0.792 257 K CB 1.714 34.121 32.500 -0.155 0.000 1.185 257 K HN 0.155 nan 8.250 nan 0.000 0.425 258 A N 4.233 127.038 122.820 -0.025 0.000 2.498 258 A HA 0.233 4.583 4.320 0.050 0.000 0.239 258 A C -1.730 175.853 177.584 -0.001 0.000 1.068 258 A CA -0.829 51.219 52.037 0.019 0.000 0.766 258 A CB -0.091 18.945 19.000 0.061 0.000 1.003 258 A HN 0.730 nan 8.150 nan 0.000 0.497 259 P HA 0.029 nan 4.420 nan 0.000 0.261 259 P C 0.905 178.173 177.300 -0.053 0.000 1.268 259 P CA 0.859 63.964 63.100 0.008 0.000 0.833 259 P CB -0.029 31.568 31.700 -0.172 0.000 1.231 260 T N -2.287 112.222 114.554 -0.075 0.000 3.160 260 T HA -0.076 4.304 4.350 0.050 0.000 0.257 260 T C 1.460 176.120 174.700 -0.066 0.000 1.147 260 T CA 0.430 62.479 62.100 -0.084 0.000 1.064 260 T CB -1.030 67.786 68.868 -0.086 0.000 0.949 260 T HN 0.119 nan 8.240 nan 0.000 0.526 261 N N 1.660 120.335 118.700 -0.043 0.000 2.512 261 N HA -0.090 4.680 4.740 0.050 0.000 0.183 261 N C 0.139 175.644 175.510 -0.008 0.000 1.073 261 N CA 0.351 53.380 53.050 -0.035 0.000 0.911 261 N CB -0.264 38.207 38.487 -0.026 0.000 0.964 261 N HN 0.571 nan 8.380 nan 0.000 0.447 262 E N 0.471 120.682 120.200 0.018 0.000 2.167 262 E HA 0.077 4.457 4.350 0.050 0.000 0.284 262 E C 0.695 177.304 176.600 0.014 0.000 1.016 262 E CA -0.559 55.871 56.400 0.049 0.000 0.817 262 E CB 1.865 31.649 29.700 0.141 0.000 1.080 262 E HN 0.018 nan 8.360 nan 0.000 0.397 263 L N 4.423 125.653 121.223 0.011 0.000 2.013 263 L HA -0.261 4.109 4.340 0.050 0.000 0.212 263 L C 2.043 178.919 176.870 0.010 0.000 1.073 263 L CA 2.565 57.404 54.840 -0.002 0.000 0.753 263 L CB -0.548 41.514 42.059 0.005 0.000 0.890 263 L HN 0.699 nan 8.230 nan 0.000 0.432 264 A N -1.343 121.501 122.820 0.040 0.000 1.933 264 A HA -0.131 4.219 4.320 0.050 0.000 0.218 264 A C 2.252 179.848 177.584 0.019 0.000 1.175 264 A CA 1.905 53.972 52.037 0.052 0.000 0.628 264 A CB -1.051 18.005 19.000 0.092 0.000 0.814 264 A HN 0.345 nan 8.150 nan 0.000 0.444 265 V N 0.069 119.972 119.914 -0.018 0.000 2.307 265 V HA -0.265 3.885 4.120 0.050 0.000 0.245 265 V C 2.629 178.667 176.094 -0.092 0.000 1.045 265 V CA 2.208 64.435 62.300 -0.121 0.000 1.024 265 V CB -0.816 30.878 31.823 -0.215 0.000 0.651 265 V HN 0.536 nan 8.190 nan 0.000 0.449 266 R N -0.077 120.380 120.500 -0.072 0.000 2.081 266 R HA -0.179 4.191 4.340 0.050 0.000 0.235 266 R C 2.293 178.553 176.300 -0.066 0.000 1.131 266 R CA 1.712 57.765 56.100 -0.078 0.000 0.960 266 R CB -0.345 29.904 30.300 -0.085 0.000 0.856 266 R HN 0.629 nan 8.270 nan 0.000 0.436 267 E N 0.650 120.831 120.200 -0.032 0.000 2.077 267 E HA -0.178 4.202 4.350 0.050 0.000 0.193 267 E C 2.104 178.759 176.600 0.092 0.000 0.989 267 E CA 1.194 57.597 56.400 0.006 0.000 0.800 267 E CB -0.131 29.613 29.700 0.073 0.000 0.746 267 E HN 0.359 nan 8.360 nan 0.000 0.452 268 A N 1.356 124.227 122.820 0.084 0.000 1.877 268 A HA -0.175 4.175 4.320 0.050 0.000 0.216 268 A C 2.224 179.846 177.584 0.063 0.000 1.186 268 A CA 1.120 53.219 52.037 0.104 0.000 0.620 268 A CB -0.729 18.278 19.000 0.012 0.000 0.822 268 A HN 0.134 nan 8.150 nan 0.000 0.443 269 L N -0.196 121.017 121.223 -0.016 0.000 2.042 269 L HA -0.225 4.145 4.340 0.050 0.000 0.210 269 L C 2.199 179.050 176.870 -0.031 0.000 1.076 269 L CA 1.379 56.198 54.840 -0.035 0.000 0.749 269 L CB -0.745 41.270 42.059 -0.073 0.000 0.893 269 L HN 0.452 nan 8.230 nan 0.000 0.432 270 N N -0.751 117.901 118.700 -0.080 0.000 2.453 270 N HA -0.165 4.605 4.740 0.050 0.000 0.183 270 N C 1.397 176.769 175.510 -0.230 0.000 1.041 270 N CA 1.172 54.117 53.050 -0.176 0.000 0.900 270 N CB 0.067 38.386 38.487 -0.280 0.000 0.961 270 N HN 0.394 nan 8.380 nan 0.000 0.443 271 Y N -0.091 120.204 120.300 -0.010 0.000 2.462 271 Y HA 0.268 4.839 4.550 0.035 0.000 0.261 271 Y C 1.948 177.873 175.900 0.042 0.000 1.146 271 Y CA -0.158 57.941 58.100 -0.002 0.000 1.283 271 Y CB 0.212 38.645 38.460 -0.045 0.000 1.090 271 Y HN -0.012 nan 8.280 nan 0.000 0.526 272 A N -0.550 122.380 122.820 0.185 0.000 2.178 272 A HA 0.239 4.589 4.320 0.050 0.000 0.211 272 A C 0.470 178.226 177.584 0.287 0.000 1.157 272 A CA 0.321 52.477 52.037 0.197 0.000 0.780 272 A CB -0.150 18.906 19.000 0.093 0.000 0.828 272 A HN 0.011 nan 8.150 nan 0.000 0.476 273 V N 1.940 121.982 119.914 0.213 0.000 2.370 273 V HA 0.206 4.356 4.120 0.050 0.000 0.283 273 V C -0.312 175.770 176.094 -0.019 0.000 1.023 273 V CA -0.973 61.365 62.300 0.063 0.000 0.857 273 V CB 1.256 33.076 31.823 -0.006 0.000 0.985 273 V HN 0.449 nan 8.190 nan 0.000 0.443 274 N N 4.504 122.970 118.700 -0.390 0.000 2.415 274 N HA 0.160 4.930 4.740 0.050 0.000 0.250 274 N C 0.930 176.291 175.510 -0.250 0.000 1.127 274 N CA 0.033 52.756 53.050 -0.545 0.000 0.945 274 N CB 0.840 38.751 38.487 -0.961 0.000 1.196 274 N HN 0.599 nan 8.380 nan 0.000 0.499 275 K N 2.392 122.709 120.400 -0.138 0.000 2.155 275 K HA -0.113 4.237 4.320 0.050 0.000 0.203 275 K C 1.479 178.012 176.600 -0.112 0.000 1.052 275 K CA 0.838 57.058 56.287 -0.111 0.000 0.948 275 K CB 0.272 32.718 32.500 -0.091 0.000 0.728 275 K HN 0.275 nan 8.250 nan 0.000 0.448 276 K N 1.192 121.529 120.400 -0.105 0.000 2.057 276 K HA -0.051 4.299 4.320 0.050 0.000 0.207 276 K C 1.960 178.494 176.600 -0.111 0.000 1.049 276 K CA 1.639 57.872 56.287 -0.090 0.000 0.931 276 K CB -0.135 32.325 32.500 -0.066 0.000 0.714 276 K HN -0.085 nan 8.250 nan 0.000 0.440 277 S N 0.729 116.341 115.700 -0.147 0.000 2.368 277 S HA -0.108 4.392 4.470 0.050 0.000 0.225 277 S C 1.749 176.261 174.600 -0.147 0.000 1.030 277 S CA 1.239 59.346 58.200 -0.155 0.000 0.999 277 S CB -0.370 62.711 63.200 -0.198 0.000 0.844 277 S HN 0.409 nan 8.310 nan 0.000 0.459 278 L N 1.197 122.334 121.223 -0.143 0.000 2.046 278 L HA -0.082 4.288 4.340 0.050 0.000 0.208 278 L C 2.014 178.812 176.870 -0.119 0.000 1.077 278 L CA 1.474 56.241 54.840 -0.122 0.000 0.747 278 L CB -0.258 41.739 42.059 -0.103 0.000 0.896 278 L HN 0.279 nan 8.230 nan 0.000 0.432 279 I N -0.060 120.444 120.570 -0.111 0.000 2.252 279 I HA -0.273 3.927 4.170 0.050 0.000 0.245 279 I C 1.834 177.886 176.117 -0.109 0.000 1.102 279 I CA 1.185 62.425 61.300 -0.099 0.000 1.385 279 I CB -0.399 37.550 38.000 -0.084 0.000 1.064 279 I HN 0.297 nan 8.210 nan 0.000 0.414 280 D N 0.244 120.572 120.400 -0.121 0.000 2.224 280 D HA -0.141 4.529 4.640 0.050 0.000 0.205 280 D C 1.863 178.021 176.300 -0.237 0.000 0.965 280 D CA 0.776 54.689 54.000 -0.145 0.000 0.852 280 D CB -0.303 40.426 40.800 -0.117 0.000 0.947 280 D HN 0.288 nan 8.370 nan 0.000 0.494 281 N N 0.528 119.098 118.700 -0.218 0.000 2.182 281 N HA -0.019 4.751 4.740 0.050 0.000 0.186 281 N C 1.455 176.788 175.510 -0.294 0.000 1.036 281 N CA 1.364 54.263 53.050 -0.252 0.000 0.850 281 N CB 0.192 38.575 38.487 -0.173 0.000 1.010 281 N HN 0.057 nan 8.380 nan 0.000 0.432 282 A N 0.010 122.716 122.820 -0.190 0.000 2.063 282 A HA 0.295 4.645 4.320 0.050 0.000 0.211 282 A C 1.724 179.281 177.584 -0.045 0.000 1.177 282 A CA 0.187 52.150 52.037 -0.123 0.000 0.759 282 A CB 0.061 18.996 19.000 -0.109 0.000 0.857 282 A HN 0.281 nan 8.150 nan 0.000 0.468 283 L N -2.427 118.763 121.223 -0.056 0.000 2.857 283 L HA 0.280 4.650 4.340 0.050 0.000 0.249 283 L C -0.219 176.724 176.870 0.121 0.000 1.172 283 L CA -0.292 54.560 54.840 0.021 0.000 0.980 283 L CB -0.050 41.980 42.059 -0.048 0.000 1.299 283 L HN 0.373 nan 8.230 nan 0.000 0.535 284 Y N 0.602 120.868 120.300 -0.056 0.000 3.721 284 Y HA -0.291 4.289 4.550 0.050 0.000 0.218 284 Y C 1.577 177.464 175.900 -0.022 0.000 1.188 284 Y CA 0.858 58.938 58.100 -0.034 0.000 1.607 284 Y CB -1.885 36.563 38.460 -0.021 0.000 1.496 284 Y HN 0.435 nan 8.280 nan 0.000 0.626 285 G N -0.848 107.960 108.800 0.013 0.000 2.179 285 G HA2 -0.362 3.628 3.960 0.050 0.000 0.257 285 G HA3 -0.362 3.628 3.960 0.050 0.000 0.257 285 G C 0.807 175.726 174.900 0.033 0.000 1.010 285 G CA 1.116 46.221 45.100 0.008 0.000 0.736 285 G HN 1.100 nan 8.290 nan 0.000 0.513 286 T N -3.746 110.830 114.554 0.037 0.000 3.044 286 T HA 0.428 4.808 4.350 0.050 0.000 0.250 286 T C 0.863 175.550 174.700 -0.021 0.000 1.081 286 T CA 0.971 63.088 62.100 0.028 0.000 1.040 286 T CB 0.558 69.438 68.868 0.020 0.000 0.962 286 T HN 0.385 nan 8.240 nan 0.000 0.506 287 Q N 0.647 120.427 119.800 -0.033 0.000 2.572 287 Q HA 0.552 4.921 4.340 0.050 0.000 0.284 287 Q C -0.756 175.227 176.000 -0.027 0.000 1.091 287 Q CA -0.828 54.948 55.803 -0.044 0.000 0.840 287 Q CB 1.146 29.843 28.738 -0.070 0.000 1.433 287 Q HN 0.230 nan 8.270 nan 0.000 0.471 288 Q N 0.411 120.204 119.800 -0.012 0.000 2.266 288 Q HA 0.457 4.827 4.340 0.050 0.000 0.261 288 Q C -0.490 175.474 176.000 -0.061 0.000 0.985 288 Q CA -0.750 55.059 55.803 0.011 0.000 0.873 288 Q CB 2.044 30.844 28.738 0.103 0.000 1.306 288 Q HN 0.347 nan 8.270 nan 0.000 0.447 289 V N 1.354 121.230 119.914 -0.062 0.000 2.655 289 V HA 0.294 4.444 4.120 0.050 0.000 0.300 289 V C 0.093 176.023 176.094 -0.272 0.000 1.044 289 V CA -0.116 62.103 62.300 -0.136 0.000 1.095 289 V CB 0.879 32.661 31.823 -0.068 0.000 0.952 289 V HN 0.810 nan 8.190 nan 0.000 0.485 290 A N 3.311 125.834 122.820 -0.495 0.000 2.303 290 A HA 0.563 4.913 4.320 0.050 0.000 0.320 290 A C 0.363 177.772 177.584 -0.292 0.000 1.192 290 A CA -0.590 50.939 52.037 -0.846 0.000 0.821 290 A CB 0.568 18.757 19.000 -1.352 0.000 1.188 290 A HN 0.853 nan 8.150 nan 0.000 0.492 291 D N 1.040 121.402 120.400 -0.062 0.000 2.392 291 D HA 0.060 4.730 4.640 0.050 0.000 0.206 291 D C 0.477 176.841 176.300 0.106 0.000 1.046 291 D CA 1.427 55.446 54.000 0.031 0.000 0.865 291 D CB 0.655 41.503 40.800 0.079 0.000 0.969 291 D HN 0.680 nan 8.370 nan 0.000 0.509 292 T N -1.641 112.999 114.554 0.143 0.000 2.906 292 T HA 0.291 4.671 4.350 0.050 0.000 0.295 292 T C 0.901 175.655 174.700 0.090 0.000 1.075 292 T CA -0.789 61.409 62.100 0.164 0.000 1.005 292 T CB 2.400 71.340 68.868 0.121 0.000 1.136 292 T HN -0.195 nan 8.240 nan 0.000 0.498 293 L N 0.545 121.746 121.223 -0.037 0.000 2.021 293 L HA 0.216 4.586 4.340 0.050 0.000 0.215 293 L C -0.038 176.526 176.870 -0.511 0.000 1.074 293 L CA 1.703 56.311 54.840 -0.387 0.000 0.760 293 L CB -0.682 41.032 42.059 -0.575 0.000 0.889 293 L HN 0.717 nan 8.230 nan 0.000 0.433 294 F N -0.413 119.539 119.950 0.002 0.000 2.469 294 F HA 0.603 5.159 4.527 0.048 0.000 0.332 294 F C 0.773 176.528 175.800 -0.076 0.000 1.103 294 F CA -0.877 57.089 58.000 -0.057 0.000 0.979 294 F CB 0.792 39.735 39.000 -0.095 0.000 1.137 294 F HN -0.032 nan 8.300 nan 0.000 0.463 295 A N 4.089 126.803 122.820 -0.176 0.000 2.520 295 A HA 0.186 4.536 4.320 0.050 0.000 0.235 295 A C -1.768 175.703 177.584 -0.188 0.000 1.065 295 A CA -0.933 50.768 52.037 -0.561 0.000 0.764 295 A CB -0.211 18.112 19.000 -1.130 0.000 1.002 295 A HN 0.617 nan 8.150 nan 0.000 0.502 296 P HA -0.102 nan 4.420 nan 0.000 0.228 296 P C 1.258 178.502 177.300 -0.094 0.000 1.151 296 P CA 1.583 64.642 63.100 -0.068 0.000 0.770 296 P CB 0.050 31.727 31.700 -0.039 0.000 0.786 297 S N -2.286 113.332 115.700 -0.137 0.000 2.562 297 S HA 0.035 4.535 4.470 0.050 0.000 0.221 297 S C 0.833 175.356 174.600 -0.130 0.000 0.975 297 S CA -0.096 58.029 58.200 -0.124 0.000 0.918 297 S CB -1.011 62.112 63.200 -0.127 0.000 0.772 297 S HN -0.122 nan 8.310 nan 0.000 0.531 298 V N 3.995 123.823 119.914 -0.144 0.000 2.637 298 V HA 0.257 4.407 4.120 0.050 0.000 0.296 298 V C -2.163 173.809 176.094 -0.203 0.000 1.046 298 V CA -1.841 60.357 62.300 -0.171 0.000 1.066 298 V CB 0.412 32.112 31.823 -0.204 0.000 0.968 298 V HN 0.218 nan 8.190 nan 0.000 0.483 299 P HA -0.012 nan 4.420 nan 0.000 0.263 299 P C -0.368 176.722 177.300 -0.350 0.000 1.175 299 P CA 0.650 63.529 63.100 -0.369 0.000 0.761 299 P CB -0.076 31.436 31.700 -0.313 0.000 0.794 300 Y N 0.571 120.756 120.300 -0.192 0.000 4.916 300 Y HA -0.290 4.289 4.550 0.048 0.000 0.247 300 Y C 1.341 177.162 175.900 -0.131 0.000 0.962 300 Y CA 1.072 59.056 58.100 -0.193 0.000 1.933 300 Y CB -2.579 35.610 38.460 -0.451 0.000 1.451 300 Y HN 0.478 nan 8.280 nan 0.000 0.539 301 A N -0.626 122.175 122.820 -0.032 0.000 2.508 301 A HA 0.354 4.704 4.320 0.050 0.000 0.257 301 A C 0.580 178.174 177.584 0.016 0.000 1.226 301 A CA 0.192 52.242 52.037 0.022 0.000 0.947 301 A CB -0.015 18.998 19.000 0.021 0.000 1.079 301 A HN 0.306 nan 8.150 nan 0.000 0.531 302 N N 0.859 119.553 118.700 -0.010 0.000 2.663 302 N HA 0.413 5.183 4.740 0.050 0.000 0.250 302 N C 0.246 175.761 175.510 0.009 0.000 1.129 302 N CA 0.014 53.057 53.050 -0.011 0.000 0.995 302 N CB -0.041 38.428 38.487 -0.031 0.000 1.324 302 N HN 0.312 nan 8.380 nan 0.000 0.512 303 L N 1.234 122.464 121.223 0.012 0.000 2.966 303 L HA 0.397 4.767 4.340 0.050 0.000 0.262 303 L C 1.249 178.121 176.870 0.002 0.000 1.165 303 L CA -0.189 54.663 54.840 0.020 0.000 0.978 303 L CB 0.252 42.333 42.059 0.036 0.000 1.337 303 L HN 0.607 nan 8.230 nan 0.000 0.563 304 G N 1.608 110.403 108.800 -0.009 0.000 2.249 304 G HA2 -0.285 3.705 3.960 0.050 0.000 0.273 304 G HA3 -0.285 3.705 3.960 0.050 0.000 0.273 304 G C 0.224 175.103 174.900 -0.035 0.000 1.036 304 G CA -0.030 45.064 45.100 -0.011 0.000 0.824 304 G HN 0.240 nan 8.290 nan 0.000 0.504 305 L N -0.394 120.769 121.223 -0.101 0.000 2.485 305 L HA 0.208 4.578 4.340 0.050 0.000 0.275 305 L C 1.210 177.992 176.870 -0.146 0.000 1.207 305 L CA 0.106 54.802 54.840 -0.240 0.000 0.855 305 L CB 0.631 42.330 42.059 -0.601 0.000 1.114 305 L HN 0.213 nan 8.230 nan 0.000 0.485 306 K N 4.695 125.089 120.400 -0.011 0.000 2.312 306 K HA 0.295 4.645 4.320 0.050 0.000 0.287 306 K C -2.300 174.428 176.600 0.215 0.000 1.062 306 K CA -1.620 54.736 56.287 0.114 0.000 0.934 306 K CB 0.906 33.492 32.500 0.142 0.000 1.027 306 K HN 0.199 nan 8.250 nan 0.000 0.478 307 P HA 0.036 nan 4.420 nan 0.000 0.271 307 P C -1.088 176.251 177.300 0.065 0.000 1.218 307 P CA -0.266 62.908 63.100 0.124 0.000 0.780 307 P CB 0.881 32.631 31.700 0.083 0.000 0.901 308 S N 2.452 118.107 115.700 -0.076 0.000 2.592 308 S HA 0.154 4.654 4.470 0.050 0.000 0.305 308 S C 0.126 174.651 174.600 -0.126 0.000 1.118 308 S CA -0.536 57.458 58.200 -0.343 0.000 1.075 308 S CB -0.310 62.336 63.200 -0.923 0.000 1.107 308 S HN 0.303 nan 8.310 nan 0.000 0.503 309 Q N 1.572 121.432 119.800 0.100 0.000 2.394 309 Q HA 0.090 4.460 4.340 0.050 0.000 0.248 309 Q C -0.103 176.036 176.000 0.231 0.000 0.992 309 Q CA -0.251 55.640 55.803 0.147 0.000 0.888 309 Q CB 0.388 29.210 28.738 0.141 0.000 1.257 309 Q HN 0.675 nan 8.270 nan 0.000 0.462 310 Y N 2.193 122.545 120.300 0.086 0.000 2.802 310 Y HA -0.080 4.501 4.550 0.051 0.000 0.333 310 Y C -0.486 175.481 175.900 0.112 0.000 1.244 310 Y CA 0.650 58.803 58.100 0.089 0.000 1.558 310 Y CB 0.236 38.718 38.460 0.036 0.000 1.233 310 Y HN 0.478 nan 8.280 nan 0.000 0.547 311 D N 8.792 128.955 120.400 -0.396 0.000 2.634 311 D HA 0.161 4.831 4.640 0.050 0.000 0.236 311 D C -2.412 173.679 176.300 -0.348 0.000 1.323 311 D CA -1.353 52.411 54.000 -0.394 0.000 0.884 311 D CB 1.020 41.715 40.800 -0.175 0.000 1.496 311 D HN 0.323 nan 8.370 nan 0.000 0.525 312 P HA -0.146 nan 4.420 nan 0.000 0.221 312 P C 1.406 178.614 177.300 -0.154 0.000 1.150 312 P CA 0.748 63.719 63.100 -0.215 0.000 0.800 312 P CB 0.560 32.165 31.700 -0.159 0.000 0.787 313 Q N 0.796 120.488 119.800 -0.180 0.000 2.084 313 Q HA -0.203 4.167 4.340 0.050 0.000 0.202 313 Q C 2.333 178.237 176.000 -0.160 0.000 0.978 313 Q CA 1.791 57.511 55.803 -0.138 0.000 0.844 313 Q CB -0.249 28.412 28.738 -0.129 0.000 0.898 313 Q HN -0.058 nan 8.270 nan 0.000 0.426 314 K N 0.346 120.601 120.400 -0.243 0.000 2.057 314 K HA -0.099 4.251 4.320 0.050 0.000 0.207 314 K C 1.776 178.219 176.600 -0.261 0.000 1.049 314 K CA 1.495 57.579 56.287 -0.338 0.000 0.931 314 K CB -0.542 31.567 32.500 -0.652 0.000 0.714 314 K HN 0.306 nan 8.250 nan 0.000 0.440 315 A N 0.982 123.699 122.820 -0.173 0.000 1.883 315 A HA -0.208 4.141 4.320 0.050 0.000 0.217 315 A C 1.969 179.532 177.584 -0.036 0.000 1.186 315 A CA 2.035 54.052 52.037 -0.034 0.000 0.624 315 A CB -0.510 18.508 19.000 0.030 0.000 0.822 315 A HN 0.398 nan 8.150 nan 0.000 0.444 316 K N -0.337 120.035 120.400 -0.047 0.000 2.057 316 K HA -0.048 4.302 4.320 0.050 0.000 0.207 316 K C 2.300 178.890 176.600 -0.017 0.000 1.049 316 K CA 1.142 57.415 56.287 -0.024 0.000 0.931 316 K CB -0.337 32.147 32.500 -0.027 0.000 0.714 316 K HN 0.443 nan 8.250 nan 0.000 0.440 317 A N 1.376 124.168 122.820 -0.046 0.000 1.902 317 A HA -0.125 4.225 4.320 0.050 0.000 0.217 317 A C 2.133 179.707 177.584 -0.015 0.000 1.181 317 A CA 1.199 53.214 52.037 -0.038 0.000 0.623 317 A CB -0.612 18.347 19.000 -0.068 0.000 0.818 317 A HN 0.153 nan 8.150 nan 0.000 0.443 318 L N -0.985 120.223 121.223 -0.024 0.000 2.046 318 L HA -0.188 4.182 4.340 0.050 0.000 0.208 318 L C 2.456 179.362 176.870 0.060 0.000 1.077 318 L CA 0.742 55.590 54.840 0.013 0.000 0.747 318 L CB -0.440 41.630 42.059 0.018 0.000 0.896 318 L HN 0.287 nan 8.230 nan 0.000 0.432 319 L N -0.476 120.783 121.223 0.060 0.000 2.017 319 L HA -0.188 4.182 4.340 0.050 0.000 0.208 319 L C 2.683 179.670 176.870 0.195 0.000 1.073 319 L CA 1.664 56.584 54.840 0.132 0.000 0.745 319 L CB -1.134 40.962 42.059 0.062 0.000 0.894 319 L HN 0.263 nan 8.230 nan 0.000 0.432 320 E N -0.322 119.943 120.200 0.108 0.000 2.085 320 E HA -0.282 4.098 4.350 0.050 0.000 0.194 320 E C 2.187 178.826 176.600 0.064 0.000 0.994 320 E CA 1.158 57.607 56.400 0.082 0.000 0.801 320 E CB -0.115 29.609 29.700 0.039 0.000 0.743 320 E HN 0.422 nan 8.360 nan 0.000 0.453 321 K N 0.590 121.022 120.400 0.053 0.000 2.147 321 K HA -0.055 4.295 4.320 0.050 0.000 0.205 321 K C 1.699 178.328 176.600 0.048 0.000 1.049 321 K CA 1.079 57.388 56.287 0.036 0.000 0.936 321 K CB 0.003 32.518 32.500 0.025 0.000 0.722 321 K HN 0.032 nan 8.250 nan 0.000 0.446 322 A N -0.091 122.790 122.820 0.102 0.000 2.278 322 A HA 0.238 4.588 4.320 0.050 0.000 0.212 322 A C 1.170 178.764 177.584 0.017 0.000 1.213 322 A CA 0.625 52.735 52.037 0.121 0.000 0.840 322 A CB -0.360 18.803 19.000 0.270 0.000 0.866 322 A HN 0.524 nan 8.150 nan 0.000 0.489 323 G N -2.512 106.279 108.800 -0.015 0.000 2.141 323 G HA2 -0.264 3.726 3.960 0.050 0.000 0.242 323 G HA3 -0.264 3.726 3.960 0.050 0.000 0.242 323 G C -0.226 174.541 174.900 -0.223 0.000 0.982 323 G CA 0.039 45.051 45.100 -0.146 0.000 0.662 323 G HN 0.477 nan 8.290 nan 0.000 0.527 324 W N 2.048 123.341 121.300 -0.011 0.000 2.360 324 W HA 0.570 5.257 4.660 0.045 0.000 0.344 324 W C 0.967 177.480 176.519 -0.010 0.000 1.025 324 W CA 0.114 57.453 57.345 -0.010 0.000 1.480 324 W CB 0.719 30.174 29.460 -0.009 0.000 1.350 324 W HN 0.382 nan 8.180 nan 0.000 0.382 325 T N -0.148 114.496 114.554 0.150 0.000 2.940 325 T HA 0.706 5.086 4.350 0.050 0.000 0.288 325 T C -0.574 174.180 174.700 0.089 0.000 1.045 325 T CA -1.044 61.111 62.100 0.093 0.000 1.018 325 T CB 1.251 70.140 68.868 0.035 0.000 1.151 325 T HN 0.147 nan 8.240 nan 0.000 0.529 326 L N 2.223 123.483 121.223 0.061 0.000 2.265 326 L HA 0.407 4.777 4.340 0.050 0.000 0.288 326 L C -2.084 174.807 176.870 0.034 0.000 1.058 326 L CA -2.030 52.841 54.840 0.051 0.000 0.809 326 L CB 0.547 42.628 42.059 0.038 0.000 1.179 326 L HN 0.526 nan 8.230 nan 0.000 0.429 327 P HA 0.056 nan 4.420 nan 0.000 0.270 327 P C -0.440 176.870 177.300 0.017 0.000 1.223 327 P CA -0.414 62.699 63.100 0.021 0.000 0.785 327 P CB 0.551 32.264 31.700 0.023 0.000 0.923 328 A N 2.024 124.851 122.820 0.011 0.000 2.567 328 A HA 0.384 4.734 4.320 0.050 0.000 0.240 328 A C 1.536 179.126 177.584 0.010 0.000 1.053 328 A CA 0.653 52.695 52.037 0.009 0.000 0.755 328 A CB -1.474 17.529 19.000 0.005 0.000 0.978 328 A HN 0.923 nan 8.150 nan 0.000 0.507 329 G N 1.650 110.456 108.800 0.009 0.000 2.166 329 G HA2 -0.265 3.725 3.960 0.050 0.000 0.260 329 G HA3 -0.265 3.725 3.960 0.050 0.000 0.260 329 G C 0.114 175.021 174.900 0.012 0.000 0.986 329 G CA 1.207 46.313 45.100 0.009 0.000 0.683 329 G HN 0.924 nan 8.290 nan 0.000 0.527 330 K N -0.343 120.066 120.400 0.015 0.000 2.328 330 K HA 0.612 4.962 4.320 0.050 0.000 0.246 330 K C 0.018 176.630 176.600 0.021 0.000 0.955 330 K CA -0.805 55.493 56.287 0.019 0.000 0.817 330 K CB 1.542 34.056 32.500 0.024 0.000 1.208 330 K HN -0.084 nan 8.250 nan 0.000 0.432 331 D N 0.537 120.949 120.400 0.019 0.000 2.367 331 D HA 0.075 4.745 4.640 0.050 0.000 0.207 331 D C 0.044 176.358 176.300 0.022 0.000 1.034 331 D CA 0.528 54.539 54.000 0.018 0.000 0.861 331 D CB 0.417 41.225 40.800 0.013 0.000 0.943 331 D HN 0.247 nan 8.370 nan 0.000 0.515 332 I N 1.770 122.358 120.570 0.029 0.000 2.336 332 I HA 0.224 4.424 4.170 0.050 0.000 0.292 332 I C 0.848 177.006 176.117 0.069 0.000 0.991 332 I CA -0.722 60.600 61.300 0.036 0.000 1.227 332 I CB 1.117 39.135 38.000 0.030 0.000 1.366 332 I HN -0.348 nan 8.210 nan 0.000 0.466 333 R N 3.569 124.124 120.500 0.092 0.000 2.738 333 R HA 0.300 4.670 4.340 0.050 0.000 0.268 333 R C 0.034 176.500 176.300 0.278 0.000 1.062 333 R CA -0.174 56.034 56.100 0.180 0.000 1.158 333 R CB 0.859 31.299 30.300 0.234 0.000 1.046 333 R HN 0.566 nan 8.270 nan 0.000 0.493 334 E N 0.920 121.283 120.200 0.271 0.000 2.314 334 E HA 0.272 4.652 4.350 0.050 0.000 0.272 334 E C -1.535 175.065 176.600 -0.000 0.000 0.884 334 E CA -0.747 55.770 56.400 0.195 0.000 0.753 334 E CB 1.871 31.618 29.700 0.078 0.000 1.213 334 E HN 0.333 nan 8.360 nan 0.000 0.432 335 K N 3.091 123.308 120.400 -0.304 0.000 2.565 335 K HA 0.263 4.613 4.320 0.050 0.000 0.249 335 K C -1.006 175.350 176.600 -0.408 0.000 0.958 335 K CA -0.452 55.451 56.287 -0.641 0.000 0.806 335 K CB 0.733 32.252 32.500 -1.634 0.000 1.194 335 K HN 0.586 nan 8.250 nan 0.000 0.434 336 N N 2.888 121.429 118.700 -0.265 0.000 2.740 336 N HA -0.208 4.562 4.740 0.050 0.000 0.248 336 N C 0.587 176.033 175.510 -0.106 0.000 1.062 336 N CA 1.574 54.523 53.050 -0.168 0.000 0.704 336 N CB -1.316 37.066 38.487 -0.175 0.000 0.968 336 N HN 1.120 nan 8.380 nan 0.000 0.547 337 G N -1.220 107.531 108.800 -0.082 0.000 2.377 337 G HA2 -0.377 3.613 3.960 0.050 0.000 0.250 337 G HA3 -0.377 3.613 3.960 0.050 0.000 0.250 337 G C -0.043 174.854 174.900 -0.004 0.000 1.039 337 G CA 0.696 45.775 45.100 -0.035 0.000 0.625 337 G HN 0.473 nan 8.290 nan 0.000 0.526 338 Q N 1.645 121.442 119.800 -0.005 0.000 2.295 338 Q HA 0.341 4.711 4.340 0.050 0.000 0.259 338 Q C -2.324 173.788 176.000 0.188 0.000 0.976 338 Q CA -1.501 54.346 55.803 0.074 0.000 0.923 338 Q CB 1.250 30.039 28.738 0.085 0.000 1.185 338 Q HN 0.277 nan 8.270 nan 0.000 0.410 339 P HA -0.061 nan 4.420 nan 0.000 0.267 339 P C -0.367 177.090 177.300 0.262 0.000 1.200 339 P CA -0.374 62.847 63.100 0.202 0.000 0.772 339 P CB 0.417 32.177 31.700 0.101 0.000 0.855 340 L N 4.131 125.459 121.223 0.174 0.000 2.401 340 L HA 0.219 4.589 4.340 0.050 0.000 0.283 340 L C 0.288 177.083 176.870 -0.124 0.000 1.151 340 L CA 0.434 55.165 54.840 -0.183 0.000 0.942 340 L CB -1.267 40.560 42.059 -0.386 0.000 1.283 340 L HN 0.239 nan 8.230 nan 0.000 0.442 341 R N 4.807 125.259 120.500 -0.081 0.000 2.561 341 R HA 0.703 5.072 4.340 0.050 0.000 0.297 341 R C -1.505 174.758 176.300 -0.063 0.000 0.969 341 R CA -0.674 55.397 56.100 -0.049 0.000 0.879 341 R CB 1.220 31.519 30.300 -0.002 0.000 1.178 341 R HN 0.602 nan 8.270 nan 0.000 0.445 342 I N 2.809 123.343 120.570 -0.060 0.000 2.533 342 I HA 0.254 4.454 4.170 0.050 0.000 0.290 342 I C -0.496 175.607 176.117 -0.023 0.000 1.056 342 I CA -0.659 60.608 61.300 -0.055 0.000 1.057 342 I CB 2.400 40.351 38.000 -0.083 0.000 1.240 342 I HN 0.476 nan 8.210 nan 0.000 0.423 343 E N 5.400 125.598 120.200 -0.003 0.000 2.200 343 E HA 0.375 4.755 4.350 0.050 0.000 0.283 343 E C -1.124 175.497 176.600 0.036 0.000 1.015 343 E CA -0.862 55.551 56.400 0.021 0.000 0.819 343 E CB 2.242 31.958 29.700 0.028 0.000 1.081 343 E HN 0.217 nan 8.360 nan 0.000 0.397 344 L N 3.291 124.541 121.223 0.046 0.000 2.276 344 L HA 0.216 4.586 4.340 0.050 0.000 0.286 344 L C -0.561 176.407 176.870 0.163 0.000 1.024 344 L CA -0.397 54.471 54.840 0.048 0.000 0.826 344 L CB 0.946 42.999 42.059 -0.010 0.000 1.211 344 L HN 0.405 nan 8.230 nan 0.000 0.422 345 S N 4.842 120.610 115.700 0.114 0.000 2.508 345 S HA 0.847 5.347 4.470 0.050 0.000 0.284 345 S C -0.440 174.278 174.600 0.197 0.000 1.192 345 S CA -0.575 57.672 58.200 0.078 0.000 1.070 345 S CB 0.812 64.023 63.200 0.018 0.000 1.004 345 S HN 0.560 nan 8.310 nan 0.000 0.493 346 F N -1.102 118.870 119.950 0.037 0.000 2.711 346 F HA 0.635 5.192 4.527 0.050 0.000 0.313 346 F C -1.208 174.592 175.800 0.001 0.000 1.141 346 F CA -1.808 56.247 58.000 0.091 0.000 0.941 346 F CB 0.675 39.827 39.000 0.253 0.000 1.349 346 F HN 0.417 nan 8.300 nan 0.000 0.464 347 I N 2.386 123.019 120.570 0.104 0.000 2.494 347 I HA 0.162 4.362 4.170 0.050 0.000 0.289 347 I C 1.442 177.567 176.117 0.012 0.000 1.106 347 I CA 0.391 61.662 61.300 -0.047 0.000 1.369 347 I CB 0.758 38.730 38.000 -0.046 0.000 1.410 347 I HN 1.022 nan 8.210 nan 0.000 0.523 348 G N 3.988 112.672 108.800 -0.192 0.000 2.448 348 G HA2 -0.220 3.770 3.960 0.050 0.000 0.219 348 G HA3 -0.220 3.770 3.960 0.050 0.000 0.219 348 G C 1.380 176.310 174.900 0.050 0.000 1.127 348 G CA 1.132 46.148 45.100 -0.141 0.000 0.766 348 G HN 0.680 nan 8.290 nan 0.000 0.552 349 T N -2.334 112.229 114.554 0.015 0.000 3.107 349 T HA 0.125 4.505 4.350 0.050 0.000 0.249 349 T C 0.515 175.230 174.700 0.025 0.000 1.096 349 T CA 0.047 62.158 62.100 0.018 0.000 1.012 349 T CB 0.354 69.216 68.868 -0.010 0.000 0.977 349 T HN 0.084 nan 8.240 nan 0.000 0.527 350 D N 1.414 121.846 120.400 0.053 0.000 2.393 350 D HA 0.502 5.172 4.640 0.050 0.000 0.232 350 D C 1.320 177.627 176.300 0.010 0.000 1.192 350 D CA -0.148 53.860 54.000 0.014 0.000 0.882 350 D CB 1.214 42.015 40.800 0.002 0.000 1.038 350 D HN 0.192 nan 8.370 nan 0.000 0.499 351 A N 4.273 127.082 122.820 -0.019 0.000 1.908 351 A HA -0.212 4.138 4.320 0.050 0.000 0.218 351 A C 1.911 179.448 177.584 -0.079 0.000 1.181 351 A CA 1.019 53.038 52.037 -0.030 0.000 0.627 351 A CB -0.387 18.594 19.000 -0.032 0.000 0.818 351 A HN 0.591 nan 8.150 nan 0.000 0.445 352 L N -0.158 120.999 121.223 -0.110 0.000 2.027 352 L HA -0.066 4.304 4.340 0.050 0.000 0.206 352 L C 2.565 179.275 176.870 -0.267 0.000 1.074 352 L CA 2.531 57.274 54.840 -0.162 0.000 0.745 352 L CB -0.778 41.182 42.059 -0.166 0.000 0.898 352 L HN 0.296 nan 8.230 nan 0.000 0.433 353 S N -0.383 115.129 115.700 -0.314 0.000 2.370 353 S HA -0.258 4.242 4.470 0.050 0.000 0.226 353 S C 1.995 176.280 174.600 -0.524 0.000 1.033 353 S CA 1.687 59.573 58.200 -0.524 0.000 1.011 353 S CB -0.371 62.654 63.200 -0.291 0.000 0.852 353 S HN 0.432 nan 8.310 nan 0.000 0.457 354 K N 0.892 121.076 120.400 -0.360 0.000 2.057 354 K HA -0.067 4.283 4.320 0.050 0.000 0.207 354 K C 2.465 178.890 176.600 -0.291 0.000 1.049 354 K CA 1.355 57.389 56.287 -0.422 0.000 0.931 354 K CB -0.307 32.170 32.500 -0.037 0.000 0.714 354 K HN 0.278 nan 8.250 nan 0.000 0.440 355 S N 0.546 116.129 115.700 -0.194 0.000 2.356 355 S HA -0.140 4.360 4.470 0.050 0.000 0.223 355 S C 1.984 176.499 174.600 -0.142 0.000 1.032 355 S CA 1.400 59.517 58.200 -0.138 0.000 1.005 355 S CB -0.119 63.017 63.200 -0.106 0.000 0.867 355 S HN 0.294 nan 8.310 nan 0.000 0.449 356 M N 0.911 120.406 119.600 -0.174 0.000 2.117 356 M HA -0.061 4.449 4.480 0.050 0.000 0.262 356 M C 2.482 178.797 176.300 0.025 0.000 1.065 356 M CA 1.495 56.744 55.300 -0.084 0.000 1.114 356 M CB -0.576 31.937 32.600 -0.146 0.000 1.361 356 M HN 0.484 nan 8.290 nan 0.000 0.408 357 A N 0.286 123.097 122.820 -0.016 0.000 1.908 357 A HA -0.176 4.174 4.320 0.050 0.000 0.218 357 A C 2.035 179.557 177.584 -0.103 0.000 1.181 357 A CA 1.614 53.599 52.037 -0.085 0.000 0.627 357 A CB -0.579 18.121 19.000 -0.501 0.000 0.818 357 A HN 0.423 nan 8.150 nan 0.000 0.445 358 E N -0.053 120.075 120.200 -0.119 0.000 2.077 358 E HA -0.171 4.209 4.350 0.050 0.000 0.193 358 E C 2.017 178.584 176.600 -0.055 0.000 0.989 358 E CA 1.244 57.602 56.400 -0.070 0.000 0.800 358 E CB -0.461 29.201 29.700 -0.063 0.000 0.746 358 E HN 0.745 nan 8.360 nan 0.000 0.452 359 I N 1.136 121.670 120.570 -0.061 0.000 2.163 359 I HA -0.273 3.927 4.170 0.050 0.000 0.243 359 I C 2.414 178.502 176.117 -0.049 0.000 1.085 359 I CA 0.822 62.086 61.300 -0.059 0.000 1.347 359 I CB -0.256 37.702 38.000 -0.070 0.000 1.044 359 I HN 0.073 nan 8.210 nan 0.000 0.408 360 I N 0.475 121.021 120.570 -0.040 0.000 2.179 360 I HA -0.324 3.876 4.170 0.050 0.000 0.242 360 I C 2.615 178.705 176.117 -0.045 0.000 1.088 360 I CA 1.675 62.949 61.300 -0.045 0.000 1.357 360 I CB -1.147 36.817 38.000 -0.060 0.000 1.051 360 I HN 0.463 nan 8.210 nan 0.000 0.409 361 Q N 0.984 120.758 119.800 -0.043 0.000 2.061 361 Q HA -0.216 4.154 4.340 0.050 0.000 0.204 361 Q C 2.326 178.312 176.000 -0.024 0.000 0.984 361 Q CA 2.334 58.118 55.803 -0.031 0.000 0.846 361 Q CB -0.013 28.713 28.738 -0.020 0.000 0.902 361 Q HN 0.477 nan 8.270 nan 0.000 0.421 362 A N 1.184 123.989 122.820 -0.026 0.000 1.883 362 A HA -0.237 4.113 4.320 0.050 0.000 0.217 362 A C 1.699 179.275 177.584 -0.013 0.000 1.186 362 A CA 1.906 53.931 52.037 -0.020 0.000 0.624 362 A CB -0.739 18.245 19.000 -0.028 0.000 0.822 362 A HN 0.519 nan 8.150 nan 0.000 0.444 363 D N -0.373 120.017 120.400 -0.017 0.000 2.117 363 D HA -0.140 4.530 4.640 0.050 0.000 0.197 363 D C 1.996 178.307 176.300 0.018 0.000 0.987 363 D CA 1.479 55.482 54.000 0.006 0.000 0.829 363 D CB -0.398 40.399 40.800 -0.005 0.000 0.961 363 D HN 0.507 nan 8.370 nan 0.000 0.460 364 M N -0.138 119.459 119.600 -0.006 0.000 2.254 364 M HA -0.051 4.459 4.480 0.050 0.000 0.265 364 M C 2.264 178.554 176.300 -0.017 0.000 1.066 364 M CA 0.750 56.040 55.300 -0.017 0.000 1.123 364 M CB -0.010 32.565 32.600 -0.042 0.000 1.388 364 M HN -0.118 nan 8.290 nan 0.000 0.425 365 R N 0.299 120.791 120.500 -0.012 0.000 2.127 365 R HA -0.160 4.210 4.340 0.050 0.000 0.238 365 R C 2.063 178.364 176.300 0.002 0.000 1.134 365 R CA 1.238 57.333 56.100 -0.008 0.000 0.975 365 R CB 0.020 30.317 30.300 -0.005 0.000 0.865 365 R HN 0.349 nan 8.270 nan 0.000 0.447 366 Q N 0.290 120.097 119.800 0.013 0.000 2.291 366 Q HA -0.144 4.226 4.340 0.050 0.000 0.206 366 Q C 1.793 177.804 176.000 0.019 0.000 0.976 366 Q CA 1.263 57.080 55.803 0.024 0.000 0.875 366 Q CB 0.024 28.790 28.738 0.048 0.000 0.927 366 Q HN 0.609 nan 8.270 nan 0.000 0.450 367 I N -5.289 115.287 120.570 0.011 0.000 3.976 367 I HA 0.450 4.650 4.170 0.050 0.000 0.337 367 I C 0.889 177.000 176.117 -0.011 0.000 1.359 367 I CA 0.444 61.744 61.300 -0.000 0.000 1.098 367 I CB 0.551 38.551 38.000 -0.001 0.000 1.027 367 I HN 0.044 nan 8.210 nan 0.000 0.394 368 G N 1.295 110.089 108.800 -0.010 0.000 2.131 368 G HA2 -0.113 3.876 3.960 0.050 0.000 0.223 368 G HA3 -0.113 3.876 3.960 0.050 0.000 0.223 368 G C 0.210 175.088 174.900 -0.036 0.000 0.990 368 G CA -0.123 44.972 45.100 -0.008 0.000 0.671 368 G HN 0.937 nan 8.290 nan 0.000 0.521 369 A N -0.006 122.777 122.820 -0.062 0.000 2.292 369 A HA 0.644 4.994 4.320 0.050 0.000 0.319 369 A C -0.303 177.244 177.584 -0.062 0.000 1.206 369 A CA -0.041 51.937 52.037 -0.098 0.000 0.835 369 A CB 1.028 19.947 19.000 -0.134 0.000 1.164 369 A HN 0.311 nan 8.150 nan 0.000 0.505 370 D N 2.629 122.993 120.400 -0.059 0.000 2.428 370 D HA 0.390 5.060 4.640 0.050 0.000 0.221 370 D C -0.744 175.535 176.300 -0.036 0.000 1.123 370 D CA 0.060 54.041 54.000 -0.032 0.000 0.869 370 D CB 0.927 41.719 40.800 -0.014 0.000 1.032 370 D HN 0.135 nan 8.370 nan 0.000 0.506 371 V N 3.311 123.207 119.914 -0.029 0.000 2.406 371 V HA 0.260 4.410 4.120 0.050 0.000 0.272 371 V C 0.560 176.656 176.094 0.003 0.000 1.043 371 V CA -0.611 61.675 62.300 -0.024 0.000 0.915 371 V CB 1.223 33.026 31.823 -0.034 0.000 0.988 371 V HN 0.557 nan 8.190 nan 0.000 0.466 372 S N 5.864 121.572 115.700 0.013 0.000 2.457 372 S HA 0.573 5.073 4.470 0.050 0.000 0.289 372 S C -0.652 173.990 174.600 0.070 0.000 1.163 372 S CA -0.648 57.573 58.200 0.034 0.000 1.078 372 S CB 0.530 63.743 63.200 0.022 0.000 0.987 372 S HN 0.444 nan 8.310 nan 0.000 0.482 373 L N 5.989 127.279 121.223 0.112 0.000 2.265 373 L HA 0.499 4.869 4.340 0.050 0.000 0.288 373 L C -0.363 176.601 176.870 0.156 0.000 1.058 373 L CA -0.172 54.814 54.840 0.243 0.000 0.809 373 L CB 1.141 43.391 42.059 0.317 0.000 1.179 373 L HN 0.604 nan 8.230 nan 0.000 0.429 374 I N 3.755 124.372 120.570 0.079 0.000 2.464 374 I HA 0.320 4.520 4.170 0.050 0.000 0.277 374 I C 0.729 176.551 176.117 -0.493 0.000 1.040 374 I CA -0.421 60.805 61.300 -0.123 0.000 1.153 374 I CB 0.997 38.957 38.000 -0.066 0.000 1.274 374 I HN 0.579 nan 8.210 nan 0.000 0.469 375 G N 5.648 114.047 108.800 -0.669 0.000 2.327 375 G HA2 0.579 4.569 3.960 0.050 0.000 0.302 375 G HA3 0.579 4.569 3.960 0.050 0.000 0.302 375 G C -0.199 174.413 174.900 -0.480 0.000 1.113 375 G CA -0.172 44.301 45.100 -1.044 0.000 0.921 375 G HN 0.587 nan 8.290 nan 0.000 0.425 376 E N 0.690 120.640 120.200 -0.417 0.000 2.410 376 E HA 0.229 4.609 4.350 0.050 0.000 0.269 376 E C -0.299 176.185 176.600 -0.193 0.000 0.937 376 E CA -0.874 55.386 56.400 -0.234 0.000 0.793 376 E CB 2.014 31.604 29.700 -0.183 0.000 1.314 376 E HN 0.737 nan 8.360 nan 0.000 0.447 377 E N 0.905 121.024 120.200 -0.135 0.000 2.408 377 E HA -0.052 4.328 4.350 0.050 0.000 0.259 377 E C 0.550 177.059 176.600 -0.151 0.000 1.110 377 E CA -0.075 56.256 56.400 -0.114 0.000 0.929 377 E CB 0.934 30.591 29.700 -0.072 0.000 0.971 377 E HN 0.670 nan 8.360 nan 0.000 0.438 378 E N 1.887 121.995 120.200 -0.153 0.000 2.086 378 E HA -0.264 4.116 4.350 0.050 0.000 0.200 378 E C 1.735 178.185 176.600 -0.249 0.000 1.012 378 E CA 2.081 58.323 56.400 -0.263 0.000 0.812 378 E CB -0.050 29.588 29.700 -0.103 0.000 0.743 378 E HN 0.615 nan 8.360 nan 0.000 0.453 379 S N 0.084 115.754 115.700 -0.051 0.000 2.370 379 S HA -0.164 4.336 4.470 0.050 0.000 0.226 379 S C 2.132 176.732 174.600 -0.001 0.000 1.033 379 S CA 1.295 59.517 58.200 0.036 0.000 1.011 379 S CB -0.240 62.978 63.200 0.031 0.000 0.852 379 S HN 0.255 nan 8.310 nan 0.000 0.457 380 S N 1.299 116.966 115.700 -0.054 0.000 2.368 380 S HA 0.000 4.500 4.470 0.050 0.000 0.225 380 S C 1.791 176.350 174.600 -0.069 0.000 1.030 380 S CA 0.840 59.010 58.200 -0.050 0.000 0.999 380 S CB -0.314 62.846 63.200 -0.067 0.000 0.844 380 S HN 0.330 nan 8.310 nan 0.000 0.459 381 I N 0.598 121.066 120.570 -0.170 0.000 2.252 381 I HA -0.130 4.070 4.170 0.050 0.000 0.245 381 I C 1.946 177.982 176.117 -0.135 0.000 1.102 381 I CA 1.395 62.572 61.300 -0.206 0.000 1.385 381 I CB -1.460 36.333 38.000 -0.347 0.000 1.064 381 I HN 0.373 nan 8.210 nan 0.000 0.414 382 Y N 1.065 121.363 120.300 -0.004 0.000 2.224 382 Y HA -0.178 4.402 4.550 0.049 0.000 0.289 382 Y C 2.681 178.588 175.900 0.011 0.000 1.146 382 Y CA 0.806 58.902 58.100 -0.006 0.000 1.182 382 Y CB -0.314 38.135 38.460 -0.019 0.000 0.983 382 Y HN 0.136 nan 8.280 nan 0.000 0.524 383 A N 0.631 123.539 122.820 0.146 0.000 1.898 383 A HA -0.187 4.163 4.320 0.050 0.000 0.216 383 A C 2.141 179.793 177.584 0.112 0.000 1.181 383 A CA 1.401 53.501 52.037 0.104 0.000 0.620 383 A CB -0.515 18.524 19.000 0.066 0.000 0.819 383 A HN 0.385 nan 8.150 nan 0.000 0.442 384 R N -0.540 120.024 120.500 0.107 0.000 2.091 384 R HA -0.167 4.203 4.340 0.050 0.000 0.238 384 R C 2.453 178.927 176.300 0.291 0.000 1.136 384 R CA 1.753 57.955 56.100 0.170 0.000 0.959 384 R CB -0.337 30.052 30.300 0.148 0.000 0.856 384 R HN 0.685 nan 8.270 nan 0.000 0.437 385 Q N -0.108 119.812 119.800 0.200 0.000 2.079 385 Q HA -0.128 4.242 4.340 0.050 0.000 0.200 385 Q C 2.186 178.342 176.000 0.261 0.000 0.974 385 Q CA 1.074 56.988 55.803 0.186 0.000 0.840 385 Q CB -0.097 28.685 28.738 0.073 0.000 0.898 385 Q HN 0.249 nan 8.270 nan 0.000 0.430 386 R N 0.511 121.125 120.500 0.191 0.000 2.120 386 R HA -0.128 4.241 4.340 0.050 0.000 0.234 386 R C 0.521 176.918 176.300 0.161 0.000 1.123 386 R CA 1.351 57.548 56.100 0.162 0.000 0.975 386 R CB 0.290 30.657 30.300 0.112 0.000 0.866 386 R HN 0.249 nan 8.270 nan 0.000 0.446 387 D N -1.880 118.617 120.400 0.161 0.000 2.433 387 D HA 0.124 4.794 4.640 0.050 0.000 0.211 387 D C 0.592 176.944 176.300 0.086 0.000 1.114 387 D CA 0.725 54.790 54.000 0.109 0.000 0.837 387 D CB 1.192 42.038 40.800 0.076 0.000 0.984 387 D HN 0.410 nan 8.370 nan 0.000 0.505 388 G N 2.381 111.264 108.800 0.138 0.000 2.160 388 G HA2 -0.345 3.645 3.960 0.050 0.000 0.251 388 G HA3 -0.345 3.645 3.960 0.050 0.000 0.251 388 G C 0.412 175.143 174.900 -0.282 0.000 1.008 388 G CA -0.291 44.717 45.100 -0.154 0.000 0.724 388 G HN 0.290 nan 8.290 nan 0.000 0.514 389 R N -0.072 120.428 120.500 -0.000 0.000 4.496 389 R HA 0.482 4.852 4.340 0.050 0.000 0.211 389 R C -0.050 176.322 176.300 0.121 0.000 1.738 389 R CA 0.296 56.400 56.100 0.006 0.000 1.528 389 R CB -0.482 29.847 30.300 0.049 0.000 1.414 389 R HN 0.599 nan 8.270 nan 0.000 0.812 390 F N -4.402 115.538 119.950 -0.017 0.000 2.654 390 F HA 0.556 5.111 4.527 0.048 0.000 0.308 390 F C 0.539 176.316 175.800 -0.039 0.000 1.108 390 F CA -1.332 56.651 58.000 -0.028 0.000 0.957 390 F CB 0.667 39.651 39.000 -0.027 0.000 1.309 390 F HN -0.019 nan 8.300 nan 0.000 0.446 391 G N 1.144 110.040 108.800 0.160 0.000 2.471 391 G HA2 0.312 4.302 3.960 0.050 0.000 0.211 391 G HA3 0.312 4.302 3.960 0.050 0.000 0.211 391 G C -0.020 174.999 174.900 0.198 0.000 1.194 391 G CA 0.035 45.176 45.100 0.068 0.000 0.816 391 G HN 0.498 nan 8.290 nan 0.000 0.545 392 M N 0.500 120.212 119.600 0.187 0.000 2.518 392 M HA 0.575 5.084 4.480 0.050 0.000 0.300 392 M C -1.308 174.962 176.300 -0.051 0.000 1.175 392 M CA -0.691 54.654 55.300 0.075 0.000 0.890 392 M CB 2.827 35.380 32.600 -0.078 0.000 1.710 392 M HN 0.231 nan 8.290 nan 0.000 0.453 393 I N -2.116 118.313 120.570 -0.235 0.000 2.865 393 I HA 0.622 4.822 4.170 0.050 0.000 0.302 393 I C -1.230 174.735 176.117 -0.254 0.000 1.140 393 I CA -0.901 60.214 61.300 -0.309 0.000 1.021 393 I CB 1.823 39.498 38.000 -0.540 0.000 1.233 393 I HN 0.450 nan 8.210 nan 0.000 0.427 394 F N 2.234 122.178 119.950 -0.011 0.000 2.471 394 F HA 0.463 5.020 4.527 0.051 0.000 0.353 394 F C 0.344 176.214 175.800 0.117 0.000 1.113 394 F CA 0.744 58.765 58.000 0.034 0.000 1.262 394 F CB 0.465 39.478 39.000 0.021 0.000 1.146 394 F HN 0.572 nan 8.300 nan 0.000 0.578 395 H N 1.660 120.849 119.070 0.198 0.000 3.042 395 H HA 0.576 5.161 4.556 0.049 0.000 0.346 395 H C -1.300 174.089 175.328 0.102 0.000 1.294 395 H CA -1.316 54.817 56.048 0.142 0.000 1.141 395 H CB 1.527 31.372 29.762 0.137 0.000 1.872 395 H HN 0.640 nan 8.280 nan 0.000 0.541 396 R N 0.738 121.043 120.500 -0.326 0.000 2.771 396 R HA 0.613 4.983 4.340 0.050 0.000 0.274 396 R C -0.681 175.357 176.300 -0.437 0.000 0.987 396 R CA -0.661 55.283 56.100 -0.261 0.000 0.908 396 R CB 1.477 31.724 30.300 -0.089 0.000 1.213 396 R HN 0.678 nan 8.270 nan 0.000 0.468 397 T N -2.047 112.193 114.554 -0.523 0.000 2.729 397 T HA 0.206 4.586 4.350 0.050 0.000 0.298 397 T C 0.038 174.656 174.700 -0.137 0.000 1.013 397 T CA -0.487 61.121 62.100 -0.820 0.000 0.957 397 T CB 0.474 68.807 68.868 -0.892 0.000 1.130 397 T HN 0.706 nan 8.240 nan 0.000 0.526 398 W N 0.209 121.408 121.300 -0.167 0.000 3.008 398 W HA 0.500 5.193 4.660 0.055 0.000 0.355 398 W C 1.309 177.844 176.519 0.025 0.000 1.095 398 W CA -0.006 57.271 57.345 -0.113 0.000 1.738 398 W CB -1.353 27.974 29.460 -0.222 0.000 1.091 398 W HN 1.395 nan 8.180 nan 0.000 0.574 399 G N 1.175 110.128 108.800 0.256 0.000 2.782 399 G HA2 0.080 4.070 3.960 0.050 0.000 0.228 399 G HA3 0.080 4.070 3.960 0.050 0.000 0.228 399 G C -0.039 175.025 174.900 0.274 0.000 1.372 399 G CA -0.591 44.638 45.100 0.215 0.000 0.862 399 G HN 0.442 nan 8.290 nan 0.000 0.547 400 A N 0.590 123.511 122.820 0.168 0.000 2.425 400 A HA 0.689 5.039 4.320 0.050 0.000 0.249 400 A C -0.519 177.024 177.584 -0.069 0.000 1.084 400 A CA -0.111 51.969 52.037 0.072 0.000 0.781 400 A CB 0.625 19.716 19.000 0.151 0.000 1.019 400 A HN 0.800 nan 8.150 nan 0.000 0.490 401 P HA 0.098 nan 4.420 nan 0.000 0.261 401 P C 0.139 177.357 177.300 -0.137 0.000 1.352 401 P CA 0.374 63.192 63.100 -0.470 0.000 0.891 401 P CB -0.097 30.959 31.700 -1.072 0.000 1.383 402 Y N 0.157 120.504 120.300 0.077 0.000 2.293 402 Y HA -0.070 4.510 4.550 0.049 0.000 0.291 402 Y C 0.927 176.875 175.900 0.081 0.000 1.137 402 Y CA 0.768 58.976 58.100 0.179 0.000 1.202 402 Y CB -0.696 38.053 38.460 0.483 0.000 0.990 402 Y HN -0.034 nan 8.280 nan 0.000 0.537 403 D N 0.846 121.360 120.400 0.189 0.000 2.249 403 D HA 0.111 4.781 4.640 0.050 0.000 0.246 403 D C -1.598 174.545 176.300 -0.263 0.000 1.114 403 D CA -1.927 52.012 54.000 -0.103 0.000 0.854 403 D CB 1.264 42.005 40.800 -0.099 0.000 1.132 403 D HN 0.098 nan 8.370 nan 0.000 0.461 404 P HA -0.051 nan 4.420 nan 0.000 0.245 404 P C 1.239 178.540 177.300 0.003 0.000 1.199 404 P CA 0.519 63.276 63.100 -0.571 0.000 0.807 404 P CB 0.218 31.439 31.700 -0.798 0.000 1.002 405 H N 0.943 120.071 119.070 0.095 0.000 2.353 405 H HA 0.021 4.607 4.556 0.049 0.000 0.300 405 H C 1.487 176.990 175.328 0.291 0.000 1.090 405 H CA 1.846 58.046 56.048 0.253 0.000 1.327 405 H CB -0.754 29.102 29.762 0.158 0.000 1.383 405 H HN 0.030 nan 8.280 nan 0.000 0.508 406 A N 0.660 123.116 122.820 -0.607 0.000 1.935 406 A HA 0.004 4.354 4.320 0.050 0.000 0.214 406 A C 2.379 180.129 177.584 0.277 0.000 1.178 406 A CA 0.525 52.512 52.037 -0.083 0.000 0.640 406 A CB -1.078 18.039 19.000 0.195 0.000 0.825 406 A HN 0.421 nan 8.150 nan 0.000 0.447 407 F N 0.175 120.106 119.950 -0.032 0.000 2.134 407 F HA -0.169 4.386 4.527 0.047 0.000 0.299 407 F C 1.839 177.592 175.800 -0.077 0.000 1.097 407 F CA 1.484 59.231 58.000 -0.421 0.000 1.264 407 F CB -0.069 38.733 39.000 -0.329 0.000 1.001 407 F HN 0.162 nan 8.300 nan 0.000 0.479 408 L N -0.278 121.086 121.223 0.235 0.000 2.017 408 L HA -0.208 4.161 4.340 0.050 0.000 0.208 408 L C 2.807 179.767 176.870 0.151 0.000 1.073 408 L CA 1.999 56.975 54.840 0.227 0.000 0.745 408 L CB -1.496 40.783 42.059 0.367 0.000 0.894 408 L HN 0.232 nan 8.230 nan 0.000 0.432 409 S N -0.728 115.087 115.700 0.192 0.000 2.372 409 S HA -0.255 4.245 4.470 0.050 0.000 0.227 409 S C 2.241 176.943 174.600 0.170 0.000 1.044 409 S CA 1.982 60.303 58.200 0.201 0.000 1.050 409 S CB -0.419 62.937 63.200 0.261 0.000 0.901 409 S HN 0.662 nan 8.310 nan 0.000 0.447 410 S N 0.519 116.333 115.700 0.191 0.000 2.507 410 S HA 0.038 4.538 4.470 0.050 0.000 0.235 410 S C 1.746 176.401 174.600 0.093 0.000 0.988 410 S CA 0.953 59.287 58.200 0.223 0.000 0.944 410 S CB -0.586 62.940 63.200 0.543 0.000 0.762 410 S HN 0.611 nan 8.310 nan 0.000 0.526 411 M N 0.718 120.337 119.600 0.032 0.000 2.549 411 M HA 0.082 4.592 4.480 0.050 0.000 0.260 411 M C 2.145 178.572 176.300 0.212 0.000 1.076 411 M CA 0.904 56.256 55.300 0.086 0.000 1.090 411 M CB -0.234 32.410 32.600 0.073 0.000 1.418 411 M HN 0.303 nan 8.290 nan 0.000 0.486 412 R N -0.264 120.332 120.500 0.160 0.000 2.275 412 R HA 0.114 4.484 4.340 0.050 0.000 0.199 412 R C 0.155 176.476 176.300 0.036 0.000 0.989 412 R CA 0.168 56.378 56.100 0.182 0.000 1.016 412 R CB 0.054 30.420 30.300 0.111 0.000 0.918 412 R HN 0.135 nan 8.270 nan 0.000 0.473 413 V N 3.192 123.044 119.914 -0.104 0.000 2.427 413 V HA 0.087 4.236 4.120 0.050 0.000 0.268 413 V C -1.637 174.170 176.094 -0.479 0.000 1.046 413 V CA -1.210 60.873 62.300 -0.362 0.000 0.970 413 V CB 1.331 32.752 31.823 -0.669 0.000 1.001 413 V HN -0.023 nan 8.190 nan 0.000 0.476 414 P HA -0.096 nan 4.420 nan 0.000 0.220 414 P C 1.222 178.317 177.300 -0.342 0.000 1.148 414 P CA 1.035 63.440 63.100 -1.158 0.000 0.803 414 P CB 0.148 31.222 31.700 -1.044 0.000 0.782 415 S N -1.909 113.694 115.700 -0.162 0.000 2.768 415 S HA 0.084 4.584 4.470 0.050 0.000 0.246 415 S C 0.180 174.965 174.600 0.308 0.000 1.006 415 S CA -0.385 57.852 58.200 0.061 0.000 1.075 415 S CB -1.306 61.924 63.200 0.049 0.000 0.786 415 S HN 0.253 nan 8.310 nan 0.000 0.468 416 H N -1.249 117.864 119.070 0.072 0.000 2.747 416 H HA 0.555 5.141 4.556 0.049 0.000 0.371 416 H C 1.142 176.565 175.328 0.160 0.000 1.161 416 H CA -0.772 55.343 56.048 0.112 0.000 1.167 416 H CB 1.941 31.778 29.762 0.125 0.000 1.732 416 H HN 0.237 nan 8.280 nan 0.000 0.544 417 A N 1.570 124.509 122.820 0.199 0.000 1.917 417 A HA -0.221 4.128 4.320 0.050 0.000 0.219 417 A C 1.623 179.289 177.584 0.136 0.000 1.182 417 A CA 2.079 54.167 52.037 0.085 0.000 0.633 417 A CB -0.340 18.465 19.000 -0.325 0.000 0.819 417 A HN 0.755 nan 8.150 nan 0.000 0.448 418 D N -1.414 119.063 120.400 0.128 0.000 2.097 418 D HA -0.116 4.554 4.640 0.050 0.000 0.197 418 D C 1.722 178.126 176.300 0.174 0.000 0.984 418 D CA 1.374 55.472 54.000 0.163 0.000 0.826 418 D CB -0.368 40.495 40.800 0.105 0.000 0.973 418 D HN 0.488 nan 8.370 nan 0.000 0.460 419 F N 2.273 122.271 119.950 0.081 0.000 2.095 419 F HA -0.236 4.324 4.527 0.054 0.000 0.298 419 F C 2.468 178.297 175.800 0.049 0.000 1.104 419 F CA 1.464 59.495 58.000 0.052 0.000 1.232 419 F CB -0.099 38.923 39.000 0.036 0.000 0.987 419 F HN -0.184 nan 8.300 nan 0.000 0.475 420 Q N 0.519 120.532 119.800 0.354 0.000 2.096 420 Q HA -0.186 4.184 4.340 0.050 0.000 0.204 420 Q C 2.525 178.533 176.000 0.013 0.000 0.982 420 Q CA 1.672 57.603 55.803 0.213 0.000 0.850 420 Q CB -1.174 27.740 28.738 0.293 0.000 0.901 420 Q HN 0.565 nan 8.270 nan 0.000 0.422 421 A N 0.785 123.687 122.820 0.137 0.000 1.972 421 A HA -0.183 4.167 4.320 0.050 0.000 0.219 421 A C 1.898 179.400 177.584 -0.137 0.000 1.169 421 A CA 1.313 53.375 52.037 0.042 0.000 0.635 421 A CB -0.323 18.731 19.000 0.090 0.000 0.810 421 A HN 0.394 nan 8.150 nan 0.000 0.446 422 Q N -1.041 118.653 119.800 -0.177 0.000 2.425 422 Q HA -0.012 4.358 4.340 0.050 0.000 0.204 422 Q C 1.933 177.742 176.000 -0.318 0.000 0.933 422 Q CA 0.206 55.867 55.803 -0.237 0.000 0.939 422 Q CB 0.091 28.705 28.738 -0.206 0.000 1.044 422 Q HN 0.649 nan 8.270 nan 0.000 0.513 423 Q N 0.304 119.877 119.800 -0.378 0.000 2.226 423 Q HA -0.115 4.255 4.340 0.050 0.000 0.204 423 Q C 1.580 177.434 176.000 -0.243 0.000 0.975 423 Q CA 1.527 57.065 55.803 -0.442 0.000 0.866 423 Q CB -0.052 28.493 28.738 -0.322 0.000 0.915 423 Q HN 0.470 nan 8.270 nan 0.000 0.440 424 G N 0.110 108.801 108.800 -0.182 0.000 2.920 424 G HA2 0.106 4.096 3.960 0.050 0.000 0.208 424 G HA3 0.106 4.096 3.960 0.050 0.000 0.208 424 G C 0.494 175.332 174.900 -0.104 0.000 1.159 424 G CA -0.330 44.696 45.100 -0.123 0.000 0.784 424 G HN 0.189 nan 8.290 nan 0.000 0.535 425 L N 1.007 122.157 121.223 -0.121 0.000 2.410 425 L HA 0.294 4.664 4.340 0.050 0.000 0.273 425 L C 1.941 178.771 176.870 -0.066 0.000 1.152 425 L CA -0.524 54.265 54.840 -0.086 0.000 0.855 425 L CB 1.296 43.302 42.059 -0.087 0.000 1.129 425 L HN 0.115 nan 8.230 nan 0.000 0.463 426 A N 2.536 125.331 122.820 -0.042 0.000 1.978 426 A HA -0.195 4.155 4.320 0.050 0.000 0.220 426 A C 1.463 179.034 177.584 -0.021 0.000 1.170 426 A CA 1.820 53.840 52.037 -0.027 0.000 0.636 426 A CB -0.424 18.567 19.000 -0.016 0.000 0.810 426 A HN 0.917 nan 8.150 nan 0.000 0.448 427 D N -1.320 119.068 120.400 -0.020 0.000 2.342 427 D HA 0.064 4.734 4.640 0.050 0.000 0.221 427 D C 1.185 177.477 176.300 -0.014 0.000 1.101 427 D CA 0.334 54.329 54.000 -0.008 0.000 0.837 427 D CB 0.050 40.854 40.800 0.006 0.000 0.938 427 D HN 0.240 nan 8.370 nan 0.000 0.508 428 K N 1.664 122.039 120.400 -0.042 0.000 2.020 428 K HA -0.104 4.246 4.320 0.050 0.000 0.212 428 K C -0.849 175.739 176.600 -0.019 0.000 1.050 428 K CA 1.516 57.765 56.287 -0.063 0.000 0.929 428 K CB -1.272 31.136 32.500 -0.152 0.000 0.714 428 K HN 0.126 nan 8.250 nan 0.000 0.443 429 P HA -0.148 nan 4.420 nan 0.000 0.215 429 P C 1.283 178.601 177.300 0.029 0.000 1.153 429 P CA 0.996 64.111 63.100 0.025 0.000 0.853 429 P CB -0.044 31.670 31.700 0.023 0.000 0.788 430 L N -0.661 120.575 121.223 0.021 0.000 2.017 430 L HA -0.148 4.222 4.340 0.050 0.000 0.208 430 L C 2.177 179.066 176.870 0.032 0.000 1.073 430 L CA 1.745 56.599 54.840 0.025 0.000 0.745 430 L CB -1.276 40.796 42.059 0.021 0.000 0.894 430 L HN -0.119 nan 8.230 nan 0.000 0.432 431 I N -0.266 120.324 120.570 0.034 0.000 2.163 431 I HA -0.326 3.874 4.170 0.050 0.000 0.243 431 I C 2.051 178.204 176.117 0.060 0.000 1.085 431 I CA 1.618 62.949 61.300 0.051 0.000 1.347 431 I CB -0.515 37.516 38.000 0.050 0.000 1.044 431 I HN 0.301 nan 8.210 nan 0.000 0.408 432 D N 0.550 120.987 120.400 0.062 0.000 2.144 432 D HA -0.185 4.484 4.640 0.050 0.000 0.200 432 D C 2.077 178.417 176.300 0.067 0.000 0.978 432 D CA 1.000 55.050 54.000 0.082 0.000 0.833 432 D CB -0.208 40.657 40.800 0.107 0.000 0.961 432 D HN 0.243 nan 8.370 nan 0.000 0.470 433 K N 0.858 121.289 120.400 0.052 0.000 2.032 433 K HA -0.177 4.173 4.320 0.050 0.000 0.209 433 K C 1.761 178.379 176.600 0.030 0.000 1.048 433 K CA 1.293 57.604 56.287 0.040 0.000 0.927 433 K CB 0.078 32.597 32.500 0.032 0.000 0.712 433 K HN 0.124 nan 8.250 nan 0.000 0.441 434 E N 0.274 120.489 120.200 0.025 0.000 2.152 434 E HA -0.125 4.255 4.350 0.050 0.000 0.192 434 E C 2.075 178.667 176.600 -0.014 0.000 0.983 434 E CA 0.913 57.314 56.400 0.002 0.000 0.818 434 E CB -0.018 29.686 29.700 0.006 0.000 0.758 434 E HN 0.367 nan 8.360 nan 0.000 0.467 435 I N 0.904 121.489 120.570 0.026 0.000 2.179 435 I HA -0.195 4.005 4.170 0.050 0.000 0.242 435 I C 2.588 178.732 176.117 0.045 0.000 1.088 435 I CA 1.220 62.546 61.300 0.043 0.000 1.357 435 I CB -0.610 37.450 38.000 0.100 0.000 1.051 435 I HN 0.159 nan 8.210 nan 0.000 0.409 436 G N 0.418 109.253 108.800 0.057 0.000 2.476 436 G HA2 -0.262 3.728 3.960 0.050 0.000 0.218 436 G HA3 -0.262 3.728 3.960 0.050 0.000 0.218 436 G C 1.524 176.453 174.900 0.048 0.000 1.164 436 G CA 0.836 45.977 45.100 0.068 0.000 0.768 436 G HN 0.425 nan 8.290 nan 0.000 0.560 437 E N 0.005 120.213 120.200 0.013 0.000 2.072 437 E HA -0.104 4.276 4.350 0.050 0.000 0.191 437 E C 2.843 179.412 176.600 -0.051 0.000 0.985 437 E CA 1.357 57.752 56.400 -0.009 0.000 0.801 437 E CB -0.170 29.517 29.700 -0.020 0.000 0.750 437 E HN 0.451 nan 8.360 nan 0.000 0.452 438 V N -0.217 119.625 119.914 -0.120 0.000 2.490 438 V HA -0.217 3.933 4.120 0.050 0.000 0.250 438 V C 2.177 178.231 176.094 -0.067 0.000 1.061 438 V CA 1.385 63.536 62.300 -0.247 0.000 1.064 438 V CB -0.779 30.657 31.823 -0.644 0.000 0.670 438 V HN 0.184 nan 8.190 nan 0.000 0.461 439 L N 0.407 121.636 121.223 0.011 0.000 2.217 439 L HA 0.087 4.457 4.340 0.050 0.000 0.211 439 L C 2.601 179.484 176.870 0.021 0.000 1.107 439 L CA 1.318 56.162 54.840 0.008 0.000 0.783 439 L CB -0.528 41.607 42.059 0.126 0.000 0.919 439 L HN 0.441 nan 8.230 nan 0.000 0.442 440 A N -1.770 121.092 122.820 0.070 0.000 2.303 440 A HA 0.084 4.434 4.320 0.050 0.000 0.217 440 A C 1.130 178.747 177.584 0.055 0.000 1.205 440 A CA 0.068 52.167 52.037 0.103 0.000 0.875 440 A CB -0.001 19.073 19.000 0.124 0.000 0.910 440 A HN 0.200 nan 8.150 nan 0.000 0.501 441 T N -1.008 113.521 114.554 -0.042 0.000 2.889 441 T HA 0.368 4.748 4.350 0.050 0.000 0.291 441 T C 0.415 174.984 174.700 -0.218 0.000 0.995 441 T CA -0.027 62.034 62.100 -0.064 0.000 1.092 441 T CB 0.365 69.182 68.868 -0.086 0.000 0.954 441 T HN 0.434 nan 8.240 nan 0.000 0.506 442 H N 1.302 120.367 119.070 -0.009 0.000 2.755 442 H HA 0.289 4.876 4.556 0.051 0.000 0.273 442 H C 0.016 175.330 175.328 -0.024 0.000 1.055 442 H CA -0.334 55.705 56.048 -0.016 0.000 1.191 442 H CB 0.449 30.222 29.762 0.019 0.000 1.536 442 H HN 0.463 nan 8.280 nan 0.000 0.529 443 D N 1.267 121.688 120.400 0.034 0.000 2.359 443 D HA -0.046 4.624 4.640 0.050 0.000 0.250 443 D C 0.987 177.266 176.300 -0.035 0.000 1.264 443 D CA 0.174 54.181 54.000 0.011 0.000 0.911 443 D CB 0.679 41.483 40.800 0.007 0.000 1.056 443 D HN 0.206 nan 8.370 nan 0.000 0.499 444 E N 2.055 122.245 120.200 -0.018 0.000 2.118 444 E HA -0.128 4.252 4.350 0.050 0.000 0.195 444 E C 1.503 178.105 176.600 0.003 0.000 0.992 444 E CA 1.028 57.416 56.400 -0.020 0.000 0.804 444 E CB 0.076 29.791 29.700 0.025 0.000 0.741 444 E HN 0.549 nan 8.360 nan 0.000 0.458 445 T N 0.897 115.458 114.554 0.012 0.000 2.708 445 T HA -0.204 4.176 4.350 0.050 0.000 0.266 445 T C 1.894 176.597 174.700 0.006 0.000 1.037 445 T CA 1.679 63.791 62.100 0.021 0.000 1.146 445 T CB -0.199 68.681 68.868 0.021 0.000 0.865 445 T HN 0.077 nan 8.240 nan 0.000 0.435 446 Q N 1.227 121.017 119.800 -0.016 0.000 2.124 446 Q HA -0.020 4.350 4.340 0.050 0.000 0.202 446 Q C 2.263 178.214 176.000 -0.082 0.000 0.977 446 Q CA 1.497 57.279 55.803 -0.036 0.000 0.850 446 Q CB -0.268 28.449 28.738 -0.036 0.000 0.901 446 Q HN 0.438 nan 8.270 nan 0.000 0.429 447 R N -0.462 119.963 120.500 -0.126 0.000 2.073 447 R HA -0.174 4.196 4.340 0.050 0.000 0.234 447 R C 2.215 178.423 176.300 -0.154 0.000 1.134 447 R CA 1.908 57.860 56.100 -0.246 0.000 0.952 447 R CB -0.099 29.995 30.300 -0.344 0.000 0.850 447 R HN 0.429 nan 8.270 nan 0.000 0.433 448 Q N -0.484 119.322 119.800 0.010 0.000 2.084 448 Q HA -0.119 4.251 4.340 0.050 0.000 0.202 448 Q C 2.119 178.191 176.000 0.120 0.000 0.978 448 Q CA 1.591 57.491 55.803 0.162 0.000 0.844 448 Q CB -0.090 28.763 28.738 0.192 0.000 0.898 448 Q HN 0.435 nan 8.270 nan 0.000 0.426 449 A N 0.763 123.613 122.820 0.050 0.000 1.898 449 A HA -0.143 4.207 4.320 0.050 0.000 0.216 449 A C 2.056 179.658 177.584 0.029 0.000 1.181 449 A CA 1.018 53.081 52.037 0.043 0.000 0.620 449 A CB -0.582 18.431 19.000 0.022 0.000 0.819 449 A HN 0.265 nan 8.150 nan 0.000 0.442 450 L N -2.238 118.963 121.223 -0.036 0.000 2.027 450 L HA -0.195 4.175 4.340 0.050 0.000 0.206 450 L C 2.583 179.429 176.870 -0.040 0.000 1.074 450 L CA 1.560 56.351 54.840 -0.081 0.000 0.745 450 L CB -0.691 41.254 42.059 -0.189 0.000 0.898 450 L HN 0.492 nan 8.230 nan 0.000 0.433 451 Y N -0.262 120.034 120.300 -0.006 0.000 2.165 451 Y HA -0.320 4.258 4.550 0.047 0.000 0.286 451 Y C 2.938 178.889 175.900 0.084 0.000 1.155 451 Y CA 1.335 59.456 58.100 0.035 0.000 1.164 451 Y CB -0.176 38.284 38.460 -0.001 0.000 0.978 451 Y HN 0.107 nan 8.280 nan 0.000 0.513 452 R N 0.553 121.193 120.500 0.232 0.000 2.083 452 R HA -0.226 4.144 4.340 0.050 0.000 0.237 452 R C 1.768 178.153 176.300 0.141 0.000 1.137 452 R CA 2.281 58.481 56.100 0.167 0.000 0.951 452 R CB -0.442 29.931 30.300 0.122 0.000 0.851 452 R HN 0.317 nan 8.270 nan 0.000 0.434 453 D N -0.223 120.244 120.400 0.112 0.000 2.117 453 D HA -0.096 4.574 4.640 0.050 0.000 0.198 453 D C 1.926 178.294 176.300 0.115 0.000 0.982 453 D CA 1.305 55.361 54.000 0.093 0.000 0.828 453 D CB 0.060 40.898 40.800 0.062 0.000 0.967 453 D HN 0.307 nan 8.370 nan 0.000 0.464 454 I N 0.053 120.703 120.570 0.134 0.000 2.142 454 I HA -0.244 3.955 4.170 0.050 0.000 0.240 454 I C 2.302 178.542 176.117 0.205 0.000 1.078 454 I CA 0.823 62.221 61.300 0.162 0.000 1.343 454 I CB -0.221 37.892 38.000 0.188 0.000 1.046 454 I HN 0.110 nan 8.210 nan 0.000 0.405 455 L N -0.213 121.155 121.223 0.241 0.000 2.141 455 L HA -0.159 4.211 4.340 0.050 0.000 0.209 455 L C 2.582 179.578 176.870 0.211 0.000 1.094 455 L CA 1.298 56.290 54.840 0.254 0.000 0.763 455 L CB -0.867 41.360 42.059 0.279 0.000 0.908 455 L HN 0.277 nan 8.230 nan 0.000 0.437 456 T N -0.664 113.993 114.554 0.171 0.000 2.777 456 T HA -0.143 4.237 4.350 0.050 0.000 0.266 456 T C 2.033 176.834 174.700 0.169 0.000 1.040 456 T CA 1.105 63.298 62.100 0.156 0.000 1.141 456 T CB -0.123 68.814 68.868 0.114 0.000 0.868 456 T HN 0.281 nan 8.240 nan 0.000 0.444 457 R N 0.638 121.221 120.500 0.139 0.000 2.073 457 R HA 0.035 4.405 4.340 0.050 0.000 0.234 457 R C 2.484 178.856 176.300 0.120 0.000 1.134 457 R CA 1.112 57.279 56.100 0.111 0.000 0.952 457 R CB -0.628 29.723 30.300 0.086 0.000 0.850 457 R HN 0.340 nan 8.270 nan 0.000 0.433 458 L N -0.781 120.540 121.223 0.163 0.000 2.046 458 L HA -0.224 4.146 4.340 0.050 0.000 0.208 458 L C 2.548 179.530 176.870 0.188 0.000 1.077 458 L CA 1.569 56.520 54.840 0.184 0.000 0.747 458 L CB -0.552 41.679 42.059 0.287 0.000 0.896 458 L HN 0.284 nan 8.230 nan 0.000 0.432 459 H N 0.240 119.379 119.070 0.116 0.000 2.293 459 H HA -0.178 4.398 4.556 0.034 0.000 0.300 459 H C 1.859 177.217 175.328 0.049 0.000 1.082 459 H CA 2.056 58.155 56.048 0.084 0.000 1.308 459 H CB 0.066 29.875 29.762 0.079 0.000 1.375 459 H HN 0.196 nan 8.280 nan 0.000 0.495 460 D N 0.211 120.682 120.400 0.118 0.000 2.178 460 D HA -0.106 4.564 4.640 0.050 0.000 0.202 460 D C 1.506 177.797 176.300 -0.015 0.000 0.974 460 D CA 1.091 55.116 54.000 0.041 0.000 0.841 460 D CB -0.150 40.708 40.800 0.096 0.000 0.953 460 D HN 0.627 nan 8.370 nan 0.000 0.478 461 E N -0.038 120.158 120.200 -0.006 0.000 2.502 461 E HA 0.237 4.617 4.350 0.050 0.000 0.194 461 E C 0.578 177.134 176.600 -0.074 0.000 1.062 461 E CA 0.333 56.714 56.400 -0.032 0.000 0.867 461 E CB 0.225 29.912 29.700 -0.023 0.000 0.888 461 E HN 0.128 nan 8.360 nan 0.000 0.510 462 A N 0.613 123.371 122.820 -0.103 0.000 2.745 462 A HA -0.214 4.136 4.320 0.050 0.000 0.296 462 A C 1.426 178.923 177.584 -0.144 0.000 1.500 462 A CA 0.580 52.536 52.037 -0.135 0.000 0.766 462 A CB -2.377 16.543 19.000 -0.134 0.000 1.030 462 A HN 0.207 nan 8.150 nan 0.000 0.489 463 V N -1.909 117.894 119.914 -0.185 0.000 2.427 463 V HA -0.119 4.031 4.120 0.050 0.000 0.248 463 V C 1.282 177.048 176.094 -0.547 0.000 1.051 463 V CA 2.091 64.152 62.300 -0.399 0.000 1.048 463 V CB -0.593 30.869 31.823 -0.601 0.000 0.666 463 V HN 0.664 nan 8.190 nan 0.000 0.456 464 Y N -1.521 118.763 120.300 -0.028 0.000 2.496 464 Y HA 0.636 5.214 4.550 0.047 0.000 0.331 464 Y C -0.105 175.755 175.900 -0.067 0.000 1.140 464 Y CA -1.108 56.974 58.100 -0.030 0.000 1.166 464 Y CB 1.486 39.935 38.460 -0.018 0.000 1.249 464 Y HN -0.131 nan 8.280 nan 0.000 0.479 465 L N 4.728 126.014 121.223 0.105 0.000 2.408 465 L HA 0.494 4.864 4.340 0.050 0.000 0.257 465 L C -2.787 174.086 176.870 0.005 0.000 1.053 465 L CA -2.066 52.779 54.840 0.009 0.000 0.922 465 L CB 1.118 43.155 42.059 -0.036 0.000 1.261 465 L HN 0.368 nan 8.230 nan 0.000 0.458 466 P HA 0.164 nan 4.420 nan 0.000 0.268 466 P C 0.261 177.487 177.300 -0.123 0.000 1.205 466 P CA 0.225 63.271 63.100 -0.089 0.000 0.771 466 P CB 1.304 32.938 31.700 -0.110 0.000 0.858 467 I N -0.091 120.390 120.570 -0.149 0.000 3.345 467 I HA 0.108 4.308 4.170 0.050 0.000 0.258 467 I C 0.829 176.806 176.117 -0.233 0.000 1.134 467 I CA 0.659 61.876 61.300 -0.138 0.000 1.457 467 I CB 0.231 38.203 38.000 -0.047 0.000 1.425 467 I HN 0.293 nan 8.210 nan 0.000 0.461 468 S N -0.890 114.638 115.700 -0.287 0.000 2.541 468 S HA 0.514 5.014 4.470 0.050 0.000 0.271 468 S C -1.690 172.680 174.600 -0.382 0.000 1.133 468 S CA -0.440 57.569 58.200 -0.318 0.000 0.876 468 S CB 0.933 64.033 63.200 -0.167 0.000 1.105 468 S HN 0.073 nan 8.310 nan 0.000 0.470 469 Y N 3.727 123.990 120.300 -0.063 0.000 2.367 469 Y HA 0.481 5.059 4.550 0.047 0.000 0.342 469 Y C 0.542 176.394 175.900 -0.079 0.000 0.979 469 Y CA -1.106 56.953 58.100 -0.069 0.000 1.161 469 Y CB 0.191 38.619 38.460 -0.054 0.000 1.155 469 Y HN 0.624 nan 8.280 nan 0.000 0.503 470 I N -0.718 119.881 120.570 0.048 0.000 2.676 470 I HA 0.808 5.008 4.170 0.050 0.000 0.309 470 I C -0.011 176.069 176.117 -0.063 0.000 0.990 470 I CA -0.497 60.780 61.300 -0.039 0.000 1.168 470 I CB 1.760 39.715 38.000 -0.074 0.000 1.343 470 I HN 0.292 nan 8.210 nan 0.000 0.482 471 S N 3.263 118.890 115.700 -0.122 0.000 2.648 471 S HA 0.646 5.146 4.470 0.050 0.000 0.305 471 S C -0.409 174.050 174.600 -0.235 0.000 1.094 471 S CA -0.655 57.440 58.200 -0.176 0.000 0.983 471 S CB 1.470 64.561 63.200 -0.182 0.000 1.101 471 S HN 0.733 nan 8.310 nan 0.000 0.514 472 M N 2.980 122.393 119.600 -0.311 0.000 2.242 472 M HA 0.442 4.952 4.480 0.050 0.000 0.344 472 M C -0.627 175.445 176.300 -0.380 0.000 1.140 472 M CA 0.344 55.425 55.300 -0.366 0.000 1.160 472 M CB 0.069 32.384 32.600 -0.475 0.000 1.491 472 M HN 0.711 nan 8.290 nan 0.000 0.459 473 M N 2.831 122.202 119.600 -0.382 0.000 2.572 473 M HA 0.844 5.354 4.480 0.050 0.000 0.299 473 M C -1.643 174.511 176.300 -0.243 0.000 1.205 473 M CA -1.048 54.042 55.300 -0.351 0.000 0.876 473 M CB 1.862 34.041 32.600 -0.702 0.000 1.728 473 M HN 0.339 nan 8.290 nan 0.000 0.458 474 V N 1.695 121.590 119.914 -0.031 0.000 2.841 474 V HA 0.724 4.874 4.120 0.050 0.000 0.310 474 V C -0.974 175.185 176.094 0.108 0.000 1.090 474 V CA -0.680 61.631 62.300 0.019 0.000 0.930 474 V CB 2.391 34.239 31.823 0.042 0.000 1.014 474 V HN 0.783 nan 8.190 nan 0.000 0.425 475 V N 3.282 123.193 119.914 -0.005 0.000 2.577 475 V HA 0.851 5.001 4.120 0.050 0.000 0.303 475 V C -0.297 175.623 176.094 -0.289 0.000 1.042 475 V CA -0.327 61.835 62.300 -0.231 0.000 0.872 475 V CB 1.986 33.550 31.823 -0.433 0.000 0.998 475 V HN 1.060 nan 8.190 nan 0.000 0.423 476 S N 3.147 118.775 115.700 -0.120 0.000 2.556 476 S HA 0.622 5.122 4.470 0.050 0.000 0.271 476 S C -1.045 173.776 174.600 0.367 0.000 1.135 476 S CA -1.223 57.087 58.200 0.183 0.000 0.858 476 S CB 1.787 65.114 63.200 0.211 0.000 1.114 476 S HN 0.545 nan 8.310 nan 0.000 0.468 477 K N 1.595 122.216 120.400 0.368 0.000 2.451 477 K HA 0.167 4.517 4.320 0.050 0.000 0.280 477 K C -1.851 174.835 176.600 0.142 0.000 1.020 477 K CA -1.579 54.834 56.287 0.209 0.000 1.008 477 K CB 0.220 32.760 32.500 0.068 0.000 0.917 477 K HN 0.359 nan 8.250 nan 0.000 0.478 478 P HA -0.256 nan 4.420 nan 0.000 0.217 478 P C 0.819 178.111 177.300 -0.014 0.000 1.148 478 P CA 1.246 64.373 63.100 0.044 0.000 0.828 478 P CB 0.145 31.881 31.700 0.060 0.000 0.783 479 E N 0.039 120.243 120.200 0.007 0.000 2.267 479 E HA -0.168 4.212 4.350 0.050 0.000 0.197 479 E C 1.793 178.385 176.600 -0.013 0.000 0.998 479 E CA 1.054 57.450 56.400 -0.007 0.000 0.830 479 E CB -1.274 28.424 29.700 -0.003 0.000 0.751 479 E HN 0.343 nan 8.360 nan 0.000 0.491 480 L N 0.572 121.793 121.223 -0.003 0.000 2.376 480 L HA 0.052 4.422 4.340 0.050 0.000 0.219 480 L C 1.406 178.255 176.870 -0.034 0.000 1.133 480 L CA 0.554 55.394 54.840 0.000 0.000 0.816 480 L CB -0.802 41.278 42.059 0.036 0.000 0.933 480 L HN 0.323 nan 8.230 nan 0.000 0.449 481 G N 0.640 109.384 108.800 -0.094 0.000 2.693 481 G HA2 -0.341 3.649 3.960 0.050 0.000 0.226 481 G HA3 -0.341 3.649 3.960 0.050 0.000 0.226 481 G C -0.263 174.512 174.900 -0.209 0.000 1.354 481 G CA -0.142 44.868 45.100 -0.149 0.000 0.873 481 G HN 0.386 nan 8.290 nan 0.000 0.562 482 N N -0.008 118.595 118.700 -0.162 0.000 2.483 482 N HA 0.340 5.110 4.740 0.050 0.000 0.264 482 N C 0.345 175.829 175.510 -0.044 0.000 1.197 482 N CA -0.209 52.789 53.050 -0.086 0.000 0.927 482 N CB 0.171 38.633 38.487 -0.043 0.000 1.065 482 N HN 0.538 nan 8.380 nan 0.000 0.461 483 I N 5.504 126.065 120.570 -0.014 0.000 2.312 483 I HA 0.324 4.524 4.170 0.050 0.000 0.290 483 I C -1.984 173.997 176.117 -0.227 0.000 1.008 483 I CA -2.426 58.846 61.300 -0.048 0.000 1.226 483 I CB 0.620 38.655 38.000 0.059 0.000 1.371 483 I HN 0.515 nan 8.210 nan 0.000 0.468 484 P HA 0.252 nan 4.420 nan 0.000 0.276 484 P C -1.213 175.928 177.300 -0.266 0.000 1.252 484 P CA -0.102 62.839 63.100 -0.266 0.000 0.802 484 P CB 0.591 32.233 31.700 -0.098 0.000 1.035 485 Y N -0.546 119.824 120.300 0.116 0.000 2.419 485 Y HA 0.557 5.138 4.550 0.051 0.000 0.328 485 Y C 0.992 176.948 175.900 0.093 0.000 1.162 485 Y CA -1.214 56.977 58.100 0.152 0.000 1.174 485 Y CB 1.173 39.692 38.460 0.099 0.000 1.228 485 Y HN 0.370 nan 8.280 nan 0.000 0.473 486 A N 2.704 125.681 122.820 0.261 0.000 2.293 486 A HA 0.423 4.773 4.320 0.050 0.000 0.302 486 A C -1.803 175.885 177.584 0.172 0.000 1.119 486 A CA -1.550 50.577 52.037 0.149 0.000 0.823 486 A CB 0.312 19.367 19.000 0.092 0.000 1.097 486 A HN 0.649 nan 8.150 nan 0.000 0.491 487 P HA -0.079 nan 4.420 nan 0.000 0.216 487 P C 0.013 177.504 177.300 0.319 0.000 1.150 487 P CA 1.039 64.256 63.100 0.195 0.000 0.843 487 P CB -0.036 31.726 31.700 0.102 0.000 0.787 488 I N -0.406 120.323 120.570 0.264 0.000 2.352 488 I HA 0.125 4.325 4.170 0.050 0.000 0.290 488 I C 1.548 177.775 176.117 0.182 0.000 1.036 488 I CA -0.545 60.868 61.300 0.187 0.000 1.336 488 I CB 1.330 39.400 38.000 0.117 0.000 1.407 488 I HN -0.085 nan 8.210 nan 0.000 0.497 489 A N 4.576 127.511 122.820 0.193 0.000 2.032 489 A HA -0.196 4.154 4.320 0.050 0.000 0.221 489 A C 2.040 179.736 177.584 0.186 0.000 1.165 489 A CA 2.395 54.539 52.037 0.178 0.000 0.645 489 A CB -0.792 18.311 19.000 0.172 0.000 0.807 489 A HN 0.821 nan 8.150 nan 0.000 0.453 490 T N -2.462 112.213 114.554 0.203 0.000 3.107 490 T HA 0.238 4.618 4.350 0.050 0.000 0.249 490 T C 0.397 175.199 174.700 0.170 0.000 1.096 490 T CA 0.070 62.282 62.100 0.186 0.000 1.012 490 T CB -0.011 68.958 68.868 0.170 0.000 0.977 490 T HN 0.555 nan 8.240 nan 0.000 0.527 491 E N 0.692 120.976 120.200 0.141 0.000 2.227 491 E HA 0.641 5.021 4.350 0.050 0.000 0.268 491 E C -0.869 175.718 176.600 -0.022 0.000 0.990 491 E CA -0.892 55.558 56.400 0.084 0.000 0.856 491 E CB 1.749 31.489 29.700 0.067 0.000 1.159 491 E HN 0.332 nan 8.360 nan 0.000 0.401 492 I N 2.504 122.954 120.570 -0.201 0.000 2.439 492 I HA 0.211 4.410 4.170 0.050 0.000 0.285 492 I C -2.184 173.565 176.117 -0.612 0.000 1.021 492 I CA -2.076 58.803 61.300 -0.702 0.000 1.091 492 I CB 2.013 39.243 38.000 -1.282 0.000 1.242 492 I HN 0.227 nan 8.210 nan 0.000 0.439 493 P HA 0.148 nan 4.420 nan 0.000 0.220 493 P C 0.648 177.855 177.300 -0.155 0.000 1.806 493 P CA -0.114 62.873 63.100 -0.187 0.000 0.976 493 P CB -0.306 31.342 31.700 -0.087 0.000 1.952 494 F N 1.804 121.718 119.950 -0.060 0.000 2.202 494 F HA -0.199 4.358 4.527 0.050 0.000 0.301 494 F C 2.365 178.312 175.800 0.246 0.000 1.082 494 F CA 1.156 59.131 58.000 -0.040 0.000 1.313 494 F CB -0.478 38.324 39.000 -0.331 0.000 1.024 494 F HN 0.180 nan 8.300 nan 0.000 0.495 495 E N 0.161 120.694 120.200 0.556 0.000 2.478 495 E HA -0.164 4.216 4.350 0.050 0.000 0.198 495 E C 1.207 177.911 176.600 0.173 0.000 1.046 495 E CA 0.784 57.409 56.400 0.376 0.000 0.870 495 E CB -0.506 29.278 29.700 0.140 0.000 0.818 495 E HN 0.444 nan 8.360 nan 0.000 0.527 496 Q N 0.422 120.300 119.800 0.130 0.000 2.356 496 Q HA 0.289 4.659 4.340 0.050 0.000 0.205 496 Q C 0.766 176.796 176.000 0.052 0.000 0.901 496 Q CA -0.130 55.712 55.803 0.065 0.000 0.938 496 Q CB 0.610 29.366 28.738 0.030 0.000 1.081 496 Q HN 0.370 nan 8.270 nan 0.000 0.517 497 I N 1.748 122.366 120.570 0.080 0.000 2.556 497 I HA 0.006 4.206 4.170 0.050 0.000 0.284 497 I C 0.542 176.696 176.117 0.063 0.000 1.114 497 I CA 0.424 61.761 61.300 0.062 0.000 1.418 497 I CB 0.368 38.421 38.000 0.087 0.000 1.394 497 I HN -0.205 nan 8.210 nan 0.000 0.552 498 K N 8.341 128.761 120.400 0.033 0.000 2.865 498 K HA 0.332 4.682 4.320 0.050 0.000 0.215 498 K C -2.228 174.378 176.600 0.010 0.000 1.120 498 K CA -1.164 55.139 56.287 0.026 0.000 1.037 498 K CB 1.232 33.743 32.500 0.019 0.000 1.233 498 K HN 0.172 nan 8.250 nan 0.000 0.577 499 P HA -0.131 nan 4.420 nan 0.000 0.218 499 P C -0.193 177.104 177.300 -0.005 0.000 1.148 499 P CA 0.616 63.717 63.100 0.000 0.000 0.822 499 P CB 0.302 32.006 31.700 0.007 0.000 0.784 500 V N 0.763 120.678 119.914 0.001 0.000 2.328 500 V HA 0.207 4.357 4.120 0.050 0.000 0.278 500 V C 0.454 176.547 176.094 -0.001 0.000 1.021 500 V CA -0.383 61.916 62.300 -0.001 0.000 0.838 500 V CB 1.149 32.973 31.823 0.001 0.000 0.999 500 V HN -0.031 nan 8.190 nan 0.000 0.447 501 K N 0.000 120.397 120.400 -0.004 0.000 2.780 501 K HA 0.000 4.350 4.320 0.050 0.000 0.191 501 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 501 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 501 K HN 0.000 nan 8.250 nan 0.000 0.543