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 2wj8_1_M DATA FIRST_RESID 2 DATA SEQUENCE ALSKVKLNDT LNKDQLLSSS KYTIQRSTGD SIDTPNYDVQ KHINKLCGML DATA SEQUENCE LITEDANHKF TGLIGMLYAM SRLGREDTIK ILRDAGYHVK ANGVDVTTHR DATA SEQUENCE QDINGKEMKF EVLTLASLTT EIQINIEIES RKSYKKMLKE MGEVAPEYRH DATA SEQUENCE DSPDCGMIIL CIAALVITKL AAGDRSGLTA VIRRANNVLK NEMKRYKGLL DATA SEQUENCE PKDIANSFYE VFEKHPHFID VFVHFGIAQS STRGGSRVEG IFAGLFMNAY DATA SEQUENCE GAGQVMLRWG VLAKSVKNIM LGHASVQAEM EQVVEVYEYA QKLGGEAGFY DATA SEQUENCE HILNNPKASL LSLTQFPHFS SVVLGNAAGL GIMGEYRGTP RNQDLYDAAK DATA SEQUENCE AYAEQLKENG VINYSVLDLT AEEL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.584 177.584 0.000 0.000 1.274 2 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 2 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 3 L N 1.625 122.848 121.223 0.000 0.000 2.551 3 L HA -0.060 4.280 4.340 -0.000 0.000 0.228 3 L C 2.478 179.349 176.870 0.000 0.000 1.153 3 L CA 2.103 56.943 54.840 0.001 0.000 0.851 3 L CB 0.013 42.073 42.059 0.000 0.000 0.959 3 L HN 0.930 nan 8.230 nan 0.000 0.451 4 S N -1.680 114.020 115.700 -0.001 0.000 2.436 4 S HA -0.107 4.363 4.470 -0.000 0.000 0.228 4 S C 1.853 176.453 174.600 -0.000 0.000 1.014 4 S CA 0.387 58.586 58.200 -0.002 0.000 0.950 4 S CB -0.236 62.962 63.200 -0.003 0.000 0.784 4 S HN 0.398 nan 8.310 nan 0.000 0.504 5 K N 1.062 121.462 120.400 0.001 0.000 2.296 5 K HA 0.165 4.485 4.320 -0.000 0.000 0.200 5 K C 0.736 177.338 176.600 0.004 0.000 1.048 5 K CA 0.474 56.762 56.287 0.002 0.000 0.966 5 K CB -0.313 32.188 32.500 0.002 0.000 0.754 5 K HN 0.347 nan 8.250 nan 0.000 0.466 6 V N 4.538 124.454 119.914 0.004 0.000 2.266 6 V HA 0.005 4.125 4.120 -0.000 0.000 0.240 6 V C -0.249 175.850 176.094 0.008 0.000 1.225 6 V CA 0.189 62.492 62.300 0.006 0.000 1.237 6 V CB -1.009 30.818 31.823 0.007 0.000 1.343 6 V HN 0.183 nan 8.190 nan 0.000 0.496 7 K N 5.019 125.424 120.400 0.008 0.000 2.533 7 K HA 0.650 4.970 4.320 -0.000 0.000 0.272 7 K C -2.214 174.393 176.600 0.011 0.000 0.985 7 K CA -1.158 55.135 56.287 0.011 0.000 0.876 7 K CB 2.443 34.947 32.500 0.008 0.000 1.452 7 K HN 0.333 nan 8.250 nan 0.000 0.439 8 L N 1.706 122.937 121.223 0.014 0.000 2.639 8 L HA 0.318 4.658 4.340 -0.000 0.000 0.264 8 L C -1.615 175.263 176.870 0.014 0.000 0.948 8 L CA -0.323 54.524 54.840 0.011 0.000 0.912 8 L CB 1.820 43.886 42.059 0.011 0.000 1.294 8 L HN 0.841 nan 8.230 nan 0.000 0.412 9 N N 3.050 121.755 118.700 0.007 0.000 2.968 9 N HA 0.085 4.825 4.740 -0.000 0.000 0.271 9 N C 0.416 175.919 175.510 -0.011 0.000 1.174 9 N CA 0.056 53.109 53.050 0.005 0.000 1.096 9 N CB 0.380 38.869 38.487 0.004 0.000 1.403 9 N HN 0.546 nan 8.380 nan 0.000 0.522 10 D N 0.439 120.836 120.400 -0.005 0.000 2.149 10 D HA -0.123 4.516 4.640 -0.000 0.000 0.198 10 D C 1.176 177.438 176.300 -0.063 0.000 0.990 10 D CA 1.402 55.388 54.000 -0.023 0.000 0.839 10 D CB 0.180 40.975 40.800 -0.008 0.000 0.948 10 D HN 0.472 nan 8.370 nan 0.000 0.460 11 T N 1.160 115.672 114.554 -0.071 0.000 2.708 11 T HA -0.145 4.205 4.350 -0.000 0.000 0.266 11 T C 2.143 176.650 174.700 -0.322 0.000 1.037 11 T CA 0.631 62.623 62.100 -0.179 0.000 1.146 11 T CB -0.394 68.408 68.868 -0.110 0.000 0.865 11 T HN 0.104 nan 8.240 nan 0.000 0.435 12 L N 1.178 122.284 121.223 -0.194 0.000 2.056 12 L HA -0.045 4.295 4.340 -0.000 0.000 0.207 12 L C 2.214 179.020 176.870 -0.107 0.000 1.078 12 L CA 1.375 56.124 54.840 -0.151 0.000 0.749 12 L CB -0.389 41.648 42.059 -0.037 0.000 0.901 12 L HN 0.099 nan 8.230 nan 0.000 0.433 13 N N 0.098 118.752 118.700 -0.076 0.000 2.188 13 N HA -0.181 4.559 4.740 -0.000 0.000 0.184 13 N C 1.731 177.207 175.510 -0.057 0.000 1.018 13 N CA 1.259 54.281 53.050 -0.048 0.000 0.858 13 N CB -0.160 38.308 38.487 -0.031 0.000 0.989 13 N HN 0.399 nan 8.380 nan 0.000 0.426 14 K N 0.583 120.932 120.400 -0.086 0.000 2.057 14 K HA -0.156 4.164 4.320 -0.000 0.000 0.207 14 K C 1.549 178.106 176.600 -0.071 0.000 1.049 14 K CA 1.418 57.659 56.287 -0.077 0.000 0.931 14 K CB -0.152 32.293 32.500 -0.092 0.000 0.714 14 K HN 0.208 nan 8.250 nan 0.000 0.440 15 D N 0.621 120.947 120.400 -0.124 0.000 2.117 15 D HA -0.219 4.421 4.640 -0.000 0.000 0.197 15 D C 2.110 178.420 176.300 0.017 0.000 0.987 15 D CA 1.101 55.075 54.000 -0.044 0.000 0.829 15 D CB 0.063 40.803 40.800 -0.100 0.000 0.961 15 D HN 0.071 nan 8.370 nan 0.000 0.460 16 Q N 0.029 119.827 119.800 -0.003 0.000 2.096 16 Q HA -0.196 4.144 4.340 -0.000 0.000 0.204 16 Q C 2.320 178.323 176.000 0.005 0.000 0.982 16 Q CA 1.197 57.007 55.803 0.011 0.000 0.850 16 Q CB -0.424 28.315 28.738 0.002 0.000 0.901 16 Q HN 0.479 nan 8.270 nan 0.000 0.422 17 L N 0.522 121.741 121.223 -0.005 0.000 2.046 17 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 17 L C 2.288 179.157 176.870 -0.001 0.000 1.077 17 L CA 1.520 56.357 54.840 -0.005 0.000 0.747 17 L CB -0.366 41.688 42.059 -0.009 0.000 0.896 17 L HN 0.241 nan 8.230 nan 0.000 0.432 18 L N -1.515 119.712 121.223 0.006 0.000 2.179 18 L HA -0.071 4.269 4.340 -0.000 0.000 0.208 18 L C 2.354 179.236 176.870 0.019 0.000 1.096 18 L CA 0.961 55.808 54.840 0.011 0.000 0.779 18 L CB -0.616 41.451 42.059 0.014 0.000 0.922 18 L HN 0.192 nan 8.230 nan 0.000 0.443 19 S N -0.257 115.463 115.700 0.032 0.000 2.428 19 S HA -0.079 4.391 4.470 -0.000 0.000 0.230 19 S C 1.524 176.132 174.600 0.013 0.000 1.014 19 S CA 1.162 59.385 58.200 0.038 0.000 0.957 19 S CB -0.089 63.149 63.200 0.063 0.000 0.784 19 S HN 0.532 nan 8.310 nan 0.000 0.499 20 S N 0.896 116.595 115.700 -0.002 0.000 2.481 20 S HA 0.351 4.820 4.470 -0.000 0.000 0.243 20 S C 0.023 174.590 174.600 -0.054 0.000 1.152 20 S CA -0.621 57.564 58.200 -0.025 0.000 1.168 20 S CB 0.265 63.453 63.200 -0.021 0.000 0.835 20 S HN 0.111 nan 8.310 nan 0.000 0.474 21 S N 1.037 116.705 115.700 -0.053 0.000 2.528 21 S HA 0.286 4.756 4.470 -0.000 0.000 0.277 21 S C 0.871 175.364 174.600 -0.178 0.000 1.297 21 S CA -0.549 57.602 58.200 -0.083 0.000 1.052 21 S CB 0.530 63.713 63.200 -0.028 0.000 0.917 21 S HN 0.594 nan 8.310 nan 0.000 0.492 22 K N 3.527 123.696 120.400 -0.386 0.000 2.365 22 K HA 0.130 4.450 4.320 -0.000 0.000 0.197 22 K C -0.530 175.651 176.600 -0.697 0.000 1.042 22 K CA 0.857 56.757 56.287 -0.645 0.000 0.987 22 K CB 0.028 31.933 32.500 -0.992 0.000 0.779 22 K HN 0.582 nan 8.250 nan 0.000 0.484 23 Y N -0.229 120.070 120.300 -0.002 0.000 2.562 23 Y HA 0.487 5.037 4.550 -0.000 0.000 0.343 23 Y C 0.181 176.077 175.900 -0.007 0.000 1.025 23 Y CA -1.655 56.443 58.100 -0.004 0.000 1.082 23 Y CB 1.646 40.103 38.460 -0.005 0.000 1.264 23 Y HN -0.168 nan 8.280 nan 0.000 0.478 24 T N -0.436 114.211 114.554 0.156 0.000 2.900 24 T HA 0.762 5.112 4.350 -0.000 0.000 0.295 24 T C -0.890 173.842 174.700 0.054 0.000 1.044 24 T CA -0.799 61.344 62.100 0.072 0.000 0.995 24 T CB 1.328 70.220 68.868 0.041 0.000 1.072 24 T HN 0.639 nan 8.240 nan 0.000 0.473 25 I N -0.374 120.208 120.570 0.020 0.000 2.498 25 I HA 0.727 4.897 4.170 -0.000 0.000 0.301 25 I C -0.516 175.594 176.117 -0.012 0.000 0.984 25 I CA -0.871 60.429 61.300 0.000 0.000 1.204 25 I CB 1.582 39.571 38.000 -0.018 0.000 1.362 25 I HN 0.674 nan 8.210 nan 0.000 0.471 26 Q N 4.517 124.324 119.800 0.012 0.000 2.292 26 Q HA 0.539 4.879 4.340 -0.000 0.000 0.270 26 Q C -1.250 174.772 176.000 0.037 0.000 1.024 26 Q CA -0.728 55.114 55.803 0.065 0.000 0.768 26 Q CB 2.402 31.294 28.738 0.257 0.000 1.250 26 Q HN 0.624 nan 8.270 nan 0.000 0.447 27 R N 0.853 121.340 120.500 -0.021 0.000 2.428 27 R HA 0.461 4.801 4.340 -0.000 0.000 0.294 27 R C -0.485 175.897 176.300 0.136 0.000 1.000 27 R CA -0.485 55.619 56.100 0.006 0.000 0.960 27 R CB 1.382 31.629 30.300 -0.088 0.000 1.076 27 R HN 0.406 nan 8.270 nan 0.000 0.475 28 S N 1.280 117.033 115.700 0.089 0.000 2.439 28 S HA 0.023 4.493 4.470 -0.000 0.000 0.282 28 S C 1.213 175.873 174.600 0.101 0.000 1.170 28 S CA -0.565 57.684 58.200 0.082 0.000 1.054 28 S CB 1.264 64.468 63.200 0.006 0.000 0.956 28 S HN 0.709 nan 8.310 nan 0.000 0.490 29 T N 1.128 115.715 114.554 0.055 0.000 2.951 29 T HA 0.321 4.671 4.350 -0.000 0.000 0.268 29 T C 1.209 175.866 174.700 -0.072 0.000 1.073 29 T CA 0.615 62.637 62.100 -0.130 0.000 1.134 29 T CB -0.220 68.381 68.868 -0.446 0.000 0.884 29 T HN 0.903 nan 8.240 nan 0.000 0.479 30 G N 0.656 109.443 108.800 -0.022 0.000 2.249 30 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.089 30 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.089 30 G C -0.493 174.406 174.900 -0.001 0.000 1.206 30 G CA 0.253 45.355 45.100 0.002 0.000 1.190 30 G HN 0.154 nan 8.290 nan 0.000 0.454 31 D N 0.086 120.488 120.400 0.003 0.000 2.468 31 D HA 0.480 5.120 4.640 -0.000 0.000 0.243 31 D C 0.802 177.101 176.300 -0.002 0.000 0.994 31 D CA 1.575 55.577 54.000 0.004 0.000 0.932 31 D CB 0.592 41.398 40.800 0.009 0.000 1.078 31 D HN 0.355 nan 8.370 nan 0.000 0.473 32 S N -0.889 114.808 115.700 -0.006 0.000 2.533 32 S HA 0.565 5.035 4.470 -0.000 0.000 0.271 32 S C -1.258 173.335 174.600 -0.011 0.000 1.143 32 S CA -0.619 57.576 58.200 -0.008 0.000 0.891 32 S CB 1.410 64.609 63.200 -0.001 0.000 1.105 32 S HN -0.013 nan 8.310 nan 0.000 0.468 33 I N 2.340 122.905 120.570 -0.008 0.000 2.436 33 I HA 0.309 4.479 4.170 -0.000 0.000 0.289 33 I C -1.081 175.061 176.117 0.041 0.000 1.010 33 I CA -0.758 60.557 61.300 0.026 0.000 1.098 33 I CB 1.908 39.914 38.000 0.010 0.000 1.266 33 I HN 0.566 nan 8.210 nan 0.000 0.434 34 D N 3.959 124.395 120.400 0.061 0.000 2.371 34 D HA 0.180 4.820 4.640 -0.000 0.000 0.256 34 D C 0.018 176.330 176.300 0.020 0.000 1.193 34 D CA 0.147 54.162 54.000 0.025 0.000 0.881 34 D CB 0.699 41.507 40.800 0.013 0.000 1.143 34 D HN 0.495 nan 8.370 nan 0.000 0.473 35 T N 0.204 114.751 114.554 -0.011 0.000 3.253 35 T HA 0.387 4.737 4.350 -0.000 0.000 0.391 35 T C -2.652 172.003 174.700 -0.074 0.000 1.527 35 T CA -2.237 59.842 62.100 -0.034 0.000 1.268 35 T CB 0.769 69.619 68.868 -0.030 0.000 1.126 35 T HN 0.063 nan 8.240 nan 0.000 0.620 36 P HA 0.326 nan 4.420 nan 0.000 0.279 36 P C -0.312 176.881 177.300 -0.179 0.000 1.239 36 P CA -0.359 62.675 63.100 -0.110 0.000 0.789 36 P CB 0.920 32.564 31.700 -0.092 0.000 0.933 37 N N 0.890 119.482 118.700 -0.180 0.000 2.491 37 N HA 0.179 4.919 4.740 -0.000 0.000 0.279 37 N C 1.047 176.420 175.510 -0.229 0.000 1.236 37 N CA -0.516 52.353 53.050 -0.301 0.000 0.982 37 N CB 0.082 38.452 38.487 -0.195 0.000 1.194 37 N HN 0.234 nan 8.380 nan 0.000 0.582 38 Y N -0.578 119.701 120.300 -0.036 0.000 2.241 38 Y HA -0.220 4.330 4.550 -0.000 0.000 0.286 38 Y C 1.946 177.837 175.900 -0.015 0.000 1.166 38 Y CA 1.372 59.451 58.100 -0.035 0.000 1.203 38 Y CB -0.617 37.826 38.460 -0.029 0.000 0.977 38 Y HN 0.614 nan 8.280 nan 0.000 0.529 39 D N -0.427 120.049 120.400 0.128 0.000 2.178 39 D HA -0.128 4.512 4.640 -0.000 0.000 0.201 39 D C 1.831 178.169 176.300 0.063 0.000 0.980 39 D CA 1.251 55.301 54.000 0.082 0.000 0.842 39 D CB -0.805 40.028 40.800 0.054 0.000 0.948 39 D HN 0.304 nan 8.370 nan 0.000 0.472 40 V N 0.206 120.142 119.914 0.037 0.000 3.506 40 V HA -0.062 4.058 4.120 -0.000 0.000 0.263 40 V C 2.560 178.711 176.094 0.095 0.000 1.203 40 V CA 0.476 62.799 62.300 0.038 0.000 1.133 40 V CB -0.193 31.614 31.823 -0.026 0.000 0.802 40 V HN 0.193 nan 8.190 nan 0.000 0.459 41 Q N 0.535 120.384 119.800 0.081 0.000 2.077 41 Q HA -0.317 4.023 4.340 -0.000 0.000 0.206 41 Q C 2.229 178.359 176.000 0.217 0.000 0.989 41 Q CA 2.177 58.041 55.803 0.103 0.000 0.853 41 Q CB -0.018 28.746 28.738 0.044 0.000 0.907 41 Q HN 0.538 nan 8.270 nan 0.000 0.418 42 K N -0.747 119.758 120.400 0.174 0.000 2.097 42 K HA -0.188 4.132 4.320 -0.000 0.000 0.206 42 K C 2.259 178.950 176.600 0.152 0.000 1.049 42 K CA 1.324 57.707 56.287 0.159 0.000 0.933 42 K CB -0.223 32.346 32.500 0.114 0.000 0.717 42 K HN 0.342 nan 8.250 nan 0.000 0.442 43 H N 0.587 119.704 119.070 0.079 0.000 2.389 43 H HA -0.053 4.503 4.556 -0.000 0.000 0.299 43 H C 1.842 177.204 175.328 0.058 0.000 1.081 43 H CA 1.588 57.672 56.048 0.060 0.000 1.345 43 H CB 0.117 29.905 29.762 0.043 0.000 1.393 43 H HN 0.156 nan 8.280 nan 0.000 0.520 44 I N 0.578 121.297 120.570 0.249 0.000 2.315 44 I HA -0.241 3.929 4.170 -0.000 0.000 0.248 44 I C 2.443 178.590 176.117 0.050 0.000 1.117 44 I CA 1.289 62.702 61.300 0.189 0.000 1.404 44 I CB -0.373 37.775 38.000 0.247 0.000 1.071 44 I HN 0.219 nan 8.210 nan 0.000 0.419 45 N N 1.379 120.109 118.700 0.050 0.000 2.166 45 N HA -0.242 4.498 4.740 -0.000 0.000 0.186 45 N C 1.866 177.305 175.510 -0.118 0.000 1.019 45 N CA 1.445 54.388 53.050 -0.179 0.000 0.856 45 N CB -0.062 38.399 38.487 -0.042 0.000 0.993 45 N HN 0.166 nan 8.380 nan 0.000 0.426 46 K N -0.275 120.093 120.400 -0.052 0.000 2.057 46 K HA -0.111 4.209 4.320 -0.000 0.000 0.206 46 K C 1.872 178.439 176.600 -0.055 0.000 1.050 46 K CA 0.892 57.168 56.287 -0.020 0.000 0.935 46 K CB -0.210 32.252 32.500 -0.064 0.000 0.715 46 K HN 0.217 nan 8.250 nan 0.000 0.439 47 L N 0.999 122.160 121.223 -0.103 0.000 2.093 47 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 47 L C 2.098 178.926 176.870 -0.070 0.000 1.085 47 L CA 1.562 56.352 54.840 -0.084 0.000 0.755 47 L CB -0.511 41.527 42.059 -0.035 0.000 0.904 47 L HN 0.240 nan 8.230 nan 0.000 0.435 48 C N -0.250 118.991 119.300 -0.099 0.000 2.446 48 C HA -0.032 4.428 4.460 -0.000 0.000 0.277 48 C C 2.778 177.694 174.990 -0.123 0.000 1.275 48 C CA 0.704 59.647 59.018 -0.124 0.000 1.727 48 C CB -1.824 25.771 27.740 -0.242 0.000 2.010 48 C HN 0.751 nan 8.230 nan 0.000 0.486 49 G N -0.098 108.633 108.800 -0.115 0.000 2.422 49 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.218 49 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.218 49 G C 1.611 176.531 174.900 0.033 0.000 1.146 49 G CA 0.639 45.696 45.100 -0.072 0.000 0.769 49 G HN 0.498 nan 8.290 nan 0.000 0.547 50 M N -0.278 119.322 119.600 -0.001 0.000 2.159 50 M HA 0.072 4.552 4.480 -0.000 0.000 0.263 50 M C 2.470 178.765 176.300 -0.009 0.000 1.063 50 M CA 1.051 56.326 55.300 -0.041 0.000 1.110 50 M CB -0.247 32.287 32.600 -0.111 0.000 1.374 50 M HN 0.158 nan 8.290 nan 0.000 0.411 51 L N -0.458 120.757 121.223 -0.014 0.000 2.156 51 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 51 L C 2.157 179.071 176.870 0.074 0.000 1.095 51 L CA 0.813 55.651 54.840 -0.004 0.000 0.770 51 L CB -0.357 41.718 42.059 0.026 0.000 0.914 51 L HN 0.290 nan 8.230 nan 0.000 0.439 52 L N -0.271 120.983 121.223 0.052 0.000 2.156 52 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 52 L C 2.359 179.379 176.870 0.249 0.000 1.095 52 L CA 0.996 55.874 54.840 0.064 0.000 0.770 52 L CB -0.271 41.594 42.059 -0.324 0.000 0.914 52 L HN 0.338 nan 8.230 nan 0.000 0.439 53 I N -4.041 116.682 120.570 0.255 0.000 2.876 53 I HA 0.018 4.188 4.170 -0.000 0.000 0.264 53 I C 0.655 176.887 176.117 0.193 0.000 1.204 53 I CA 0.249 61.736 61.300 0.310 0.000 1.485 53 I CB -0.533 37.681 38.000 0.356 0.000 1.103 53 I HN -0.110 nan 8.210 nan 0.000 0.446 54 T N 3.585 118.214 114.554 0.126 0.000 2.784 54 T HA 0.033 4.383 4.350 -0.000 0.000 0.291 54 T C 0.145 174.890 174.700 0.077 0.000 0.942 54 T CA -0.009 62.134 62.100 0.072 0.000 1.161 54 T CB 0.109 68.982 68.868 0.009 0.000 0.885 54 T HN 0.351 nan 8.240 nan 0.000 0.534 55 E N 3.448 123.691 120.200 0.072 0.000 2.324 55 E HA -0.034 4.316 4.350 -0.000 0.000 0.271 55 E C -0.257 176.371 176.600 0.047 0.000 1.028 55 E CA -0.328 56.112 56.400 0.068 0.000 0.890 55 E CB 0.253 29.987 29.700 0.056 0.000 1.004 55 E HN 0.605 nan 8.360 nan 0.000 0.431 56 D N 1.896 122.329 120.400 0.057 0.000 2.746 56 D HA -0.193 4.447 4.640 -0.000 0.000 0.241 56 D C -0.606 175.694 176.300 0.001 0.000 1.140 56 D CA 0.858 54.883 54.000 0.042 0.000 0.707 56 D CB -1.173 39.647 40.800 0.034 0.000 1.034 56 D HN 0.505 nan 8.370 nan 0.000 0.423 57 A N 0.972 123.768 122.820 -0.040 0.000 2.386 57 A HA 0.306 4.626 4.320 -0.000 0.000 0.248 57 A C 0.748 178.173 177.584 -0.266 0.000 1.082 57 A CA -0.231 51.687 52.037 -0.198 0.000 0.789 57 A CB 0.512 19.289 19.000 -0.372 0.000 1.025 57 A HN 0.260 nan 8.150 nan 0.000 0.490 58 N N 0.580 119.144 118.700 -0.227 0.000 2.482 58 N HA 0.091 4.831 4.740 -0.000 0.000 0.242 58 N C -0.122 175.272 175.510 -0.194 0.000 1.100 58 N CA -0.083 52.885 53.050 -0.136 0.000 0.946 58 N CB -0.008 38.468 38.487 -0.019 0.000 1.227 58 N HN 0.559 nan 8.380 nan 0.000 0.508 59 H N 2.319 121.372 119.070 -0.029 0.000 2.708 59 H HA 0.045 4.601 4.556 -0.000 0.000 0.309 59 H C 1.085 176.310 175.328 -0.170 0.000 1.084 59 H CA 0.069 56.078 56.048 -0.066 0.000 1.165 59 H CB 0.416 30.147 29.762 -0.051 0.000 1.388 59 H HN 0.606 nan 8.280 nan 0.000 0.553 60 K N 0.431 120.700 120.400 -0.218 0.000 2.155 60 K HA -0.071 4.249 4.320 -0.000 0.000 0.203 60 K C 0.391 176.570 176.600 -0.701 0.000 1.052 60 K CA 1.030 56.982 56.287 -0.558 0.000 0.948 60 K CB 0.223 32.169 32.500 -0.922 0.000 0.728 60 K HN 0.142 nan 8.250 nan 0.000 0.448 61 F N -0.761 119.137 119.950 -0.087 0.000 2.682 61 F HA 0.159 4.686 4.527 -0.000 0.000 0.308 61 F C 1.824 177.523 175.800 -0.169 0.000 1.093 61 F CA -0.098 57.833 58.000 -0.115 0.000 1.244 61 F CB 0.229 39.174 39.000 -0.092 0.000 1.052 61 F HN -0.136 nan 8.300 nan 0.000 0.573 62 T N -0.174 114.355 114.554 -0.041 0.000 2.833 62 T HA -0.146 4.204 4.350 -0.000 0.000 0.269 62 T C 2.455 176.817 174.700 -0.564 0.000 1.054 62 T CA 1.545 63.556 62.100 -0.148 0.000 1.135 62 T CB -0.736 68.157 68.868 0.042 0.000 0.869 62 T HN 0.470 nan 8.240 nan 0.000 0.466 63 G N 1.613 109.928 108.800 -0.809 0.000 2.418 63 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.217 63 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.217 63 G C 1.462 175.918 174.900 -0.739 0.000 1.158 63 G CA 0.314 44.592 45.100 -1.369 0.000 0.771 63 G HN 0.402 nan 8.290 nan 0.000 0.545 64 L N 0.390 121.392 121.223 -0.368 0.000 2.072 64 L HA 0.125 4.465 4.340 -0.000 0.000 0.205 64 L C 2.752 179.513 176.870 -0.182 0.000 1.079 64 L CA 1.314 56.029 54.840 -0.208 0.000 0.752 64 L CB -0.554 41.477 42.059 -0.047 0.000 0.906 64 L HN 0.229 nan 8.230 nan 0.000 0.436 65 I N 0.143 120.635 120.570 -0.129 0.000 2.226 65 I HA -0.211 3.959 4.170 -0.000 0.000 0.245 65 I C 2.629 178.724 176.117 -0.037 0.000 1.100 65 I CA 1.231 62.492 61.300 -0.065 0.000 1.374 65 I CB -0.723 37.259 38.000 -0.030 0.000 1.057 65 I HN 0.325 nan 8.210 nan 0.000 0.413 66 G N 0.568 109.342 108.800 -0.042 0.000 2.440 66 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.218 66 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.218 66 G C 1.647 176.620 174.900 0.123 0.000 1.154 66 G CA 0.520 45.733 45.100 0.190 0.000 0.767 66 G HN 0.115 nan 8.290 nan 0.000 0.552 67 M N 0.201 119.778 119.600 -0.038 0.000 2.159 67 M HA 0.122 4.602 4.480 -0.000 0.000 0.263 67 M C 2.631 178.767 176.300 -0.273 0.000 1.063 67 M CA 0.853 56.009 55.300 -0.239 0.000 1.110 67 M CB -1.026 31.163 32.600 -0.686 0.000 1.374 67 M HN 0.201 nan 8.290 nan 0.000 0.411 68 L N -1.918 119.188 121.223 -0.195 0.000 2.083 68 L HA -0.244 4.096 4.340 -0.000 0.000 0.209 68 L C 2.500 179.316 176.870 -0.090 0.000 1.083 68 L CA 1.180 55.941 54.840 -0.131 0.000 0.752 68 L CB -0.883 41.134 42.059 -0.070 0.000 0.899 68 L HN 0.175 nan 8.230 nan 0.000 0.433 69 Y N 0.653 120.852 120.300 -0.167 0.000 2.200 69 Y HA -0.230 4.320 4.550 -0.000 0.000 0.290 69 Y C 2.480 178.190 175.900 -0.316 0.000 1.137 69 Y CA 1.128 59.123 58.100 -0.176 0.000 1.163 69 Y CB -0.253 38.129 38.460 -0.129 0.000 0.988 69 Y HN 0.098 nan 8.280 nan 0.000 0.518 70 A N 0.001 122.527 122.820 -0.491 0.000 1.933 70 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 70 A C 2.292 179.504 177.584 -0.621 0.000 1.175 70 A CA 1.918 53.319 52.037 -1.060 0.000 0.628 70 A CB -0.713 17.679 19.000 -1.014 0.000 0.814 70 A HN 0.561 nan 8.150 nan 0.000 0.444 71 M N 0.223 119.611 119.600 -0.353 0.000 2.200 71 M HA -0.117 4.363 4.480 -0.000 0.000 0.265 71 M C 2.419 178.576 176.300 -0.239 0.000 1.066 71 M CA 1.629 56.800 55.300 -0.216 0.000 1.127 71 M CB -0.287 32.221 32.600 -0.154 0.000 1.379 71 M HN 0.636 nan 8.290 nan 0.000 0.420 72 S N 0.102 115.636 115.700 -0.277 0.000 2.453 72 S HA -0.042 4.428 4.470 -0.000 0.000 0.231 72 S C 1.879 176.322 174.600 -0.261 0.000 1.005 72 S CA 0.563 58.603 58.200 -0.266 0.000 0.949 72 S CB -0.346 62.738 63.200 -0.194 0.000 0.774 72 S HN 0.444 nan 8.310 nan 0.000 0.510 73 R N 0.508 120.821 120.500 -0.311 0.000 2.093 73 R HA 0.247 4.587 4.340 -0.000 0.000 0.224 73 R C 2.236 178.583 176.300 0.079 0.000 1.101 73 R CA 1.081 57.106 56.100 -0.125 0.000 0.979 73 R CB -0.488 29.713 30.300 -0.165 0.000 0.877 73 R HN 0.413 nan 8.270 nan 0.000 0.441 74 L N -0.148 121.074 121.223 -0.001 0.000 2.109 74 L HA 0.039 4.379 4.340 -0.000 0.000 0.207 74 L C 0.845 177.651 176.870 -0.106 0.000 1.086 74 L CA 0.757 55.624 54.840 0.044 0.000 0.760 74 L CB -0.429 41.651 42.059 0.034 0.000 0.910 74 L HN 0.373 nan 8.230 nan 0.000 0.437 75 G N -0.316 108.223 108.800 -0.436 0.000 2.999 75 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.686 75 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.686 75 G C 0.419 175.058 174.900 -0.435 0.000 1.057 75 G CA 0.070 44.613 45.100 -0.928 0.000 0.784 75 G HN 0.230 nan 8.290 nan 0.000 0.575 76 R N 0.921 121.212 120.500 -0.349 0.000 2.301 76 R HA -0.296 4.044 4.340 -0.000 0.000 0.250 76 R C 2.253 178.489 176.300 -0.106 0.000 1.102 76 R CA 2.970 58.965 56.100 -0.174 0.000 0.933 76 R CB -0.458 29.760 30.300 -0.136 0.000 0.955 76 R HN 0.840 nan 8.270 nan 0.000 0.439 77 E N -0.526 119.620 120.200 -0.089 0.000 2.049 77 E HA -0.218 4.132 4.350 -0.000 0.000 0.198 77 E C 1.882 178.470 176.600 -0.019 0.000 1.007 77 E CA 1.680 58.061 56.400 -0.032 0.000 0.809 77 E CB -0.179 29.523 29.700 0.004 0.000 0.749 77 E HN 0.427 nan 8.360 nan 0.000 0.450 78 D N -0.629 119.762 120.400 -0.016 0.000 2.117 78 D HA -0.128 4.512 4.640 -0.000 0.000 0.198 78 D C 2.085 178.385 176.300 0.000 0.000 0.982 78 D CA 1.516 55.519 54.000 0.006 0.000 0.828 78 D CB -0.342 40.480 40.800 0.035 0.000 0.967 78 D HN 0.173 nan 8.370 nan 0.000 0.464 79 T N 0.035 114.578 114.554 -0.019 0.000 2.720 79 T HA -0.137 4.213 4.350 -0.000 0.000 0.268 79 T C 2.278 176.989 174.700 0.018 0.000 1.037 79 T CA 0.965 63.069 62.100 0.005 0.000 1.144 79 T CB -0.329 68.533 68.868 -0.010 0.000 0.864 79 T HN 0.089 nan 8.240 nan 0.000 0.444 80 I N 0.602 121.171 120.570 -0.002 0.000 2.226 80 I HA -0.101 4.069 4.170 -0.000 0.000 0.245 80 I C 2.784 178.902 176.117 0.002 0.000 1.100 80 I CA 1.588 62.888 61.300 0.000 0.000 1.374 80 I CB -0.371 37.620 38.000 -0.014 0.000 1.057 80 I HN 0.298 nan 8.210 nan 0.000 0.413 81 K N 1.574 121.972 120.400 -0.003 0.000 2.063 81 K HA -0.222 4.098 4.320 -0.000 0.000 0.208 81 K C 2.238 178.831 176.600 -0.012 0.000 1.048 81 K CA 1.874 58.156 56.287 -0.007 0.000 0.928 81 K CB -0.233 32.264 32.500 -0.005 0.000 0.713 81 K HN 0.471 nan 8.250 nan 0.000 0.442 82 I N -0.902 119.661 120.570 -0.012 0.000 2.394 82 I HA -0.213 3.957 4.170 -0.000 0.000 0.251 82 I C 1.601 177.728 176.117 0.017 0.000 1.136 82 I CA 1.002 62.275 61.300 -0.046 0.000 1.425 82 I CB -0.120 37.849 38.000 -0.050 0.000 1.079 82 I HN 0.101 nan 8.210 nan 0.000 0.425 83 L N 1.416 122.679 121.223 0.068 0.000 2.072 83 L HA -0.043 4.297 4.340 -0.000 0.000 0.205 83 L C 2.845 179.810 176.870 0.159 0.000 1.079 83 L CA 1.663 56.584 54.840 0.134 0.000 0.752 83 L CB -1.323 40.783 42.059 0.079 0.000 0.906 83 L HN 0.343 nan 8.230 nan 0.000 0.436 84 R N -0.471 120.065 120.500 0.060 0.000 2.090 84 R HA -0.117 4.223 4.340 -0.000 0.000 0.228 84 R C 1.703 178.006 176.300 0.006 0.000 1.110 84 R CA 1.165 57.275 56.100 0.016 0.000 0.973 84 R CB -0.172 30.110 30.300 -0.029 0.000 0.869 84 R HN 0.344 nan 8.270 nan 0.000 0.440 85 D N 0.756 121.156 120.400 -0.000 0.000 2.219 85 D HA -0.076 4.564 4.640 -0.000 0.000 0.205 85 D C 1.653 177.948 176.300 -0.008 0.000 0.970 85 D CA 1.130 55.120 54.000 -0.018 0.000 0.851 85 D CB -0.067 40.705 40.800 -0.046 0.000 0.943 85 D HN 0.211 nan 8.370 nan 0.000 0.488 86 A N -0.160 122.684 122.820 0.041 0.000 2.014 86 A HA 0.306 4.626 4.320 -0.000 0.000 0.218 86 A C 1.674 179.215 177.584 -0.072 0.000 1.163 86 A CA 1.445 53.535 52.037 0.089 0.000 0.652 86 A CB -0.127 19.066 19.000 0.322 0.000 0.808 86 A HN 0.290 nan 8.150 nan 0.000 0.449 87 G N -2.493 106.241 108.800 -0.111 0.000 2.237 87 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.153 87 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.153 87 G C -0.470 174.192 174.900 -0.397 0.000 1.039 87 G CA -0.187 44.765 45.100 -0.248 0.000 0.719 87 G HN 0.378 nan 8.290 nan 0.000 0.491 88 Y N 0.101 120.410 120.300 0.017 0.000 2.446 88 Y HA 0.582 5.132 4.550 -0.000 0.000 0.345 88 Y C 0.613 176.512 175.900 -0.002 0.000 0.984 88 Y CA -1.021 57.089 58.100 0.017 0.000 1.058 88 Y CB 1.393 39.835 38.460 -0.029 0.000 1.220 88 Y HN 0.230 nan 8.280 nan 0.000 0.455 89 H N 3.092 122.228 119.070 0.111 0.000 2.782 89 H HA 0.400 4.956 4.556 -0.000 0.000 0.285 89 H C -0.783 174.560 175.328 0.026 0.000 1.093 89 H CA -0.216 55.860 56.048 0.047 0.000 1.410 89 H CB 0.905 30.682 29.762 0.025 0.000 1.439 89 H HN 0.529 nan 8.280 nan 0.000 0.469 90 V N 2.448 122.383 119.914 0.035 0.000 2.417 90 V HA 0.321 4.441 4.120 -0.000 0.000 0.291 90 V C -0.019 176.081 176.094 0.009 0.000 1.024 90 V CA -1.142 61.163 62.300 0.009 0.000 0.861 90 V CB 1.767 33.581 31.823 -0.014 0.000 0.985 90 V HN 0.497 nan 8.190 nan 0.000 0.436 91 K N 4.611 125.016 120.400 0.008 0.000 2.244 91 K HA 0.718 5.038 4.320 -0.000 0.000 0.263 91 K C 0.187 176.785 176.600 -0.003 0.000 1.103 91 K CA 0.110 56.401 56.287 0.008 0.000 0.966 91 K CB 0.479 32.986 32.500 0.012 0.000 1.429 91 K HN 1.122 nan 8.250 nan 0.000 0.434 92 A N 4.027 126.844 122.820 -0.005 0.000 2.450 92 A HA 0.200 4.520 4.320 -0.000 0.000 0.255 92 A C -0.340 177.239 177.584 -0.009 0.000 1.096 92 A CA -0.366 51.666 52.037 -0.007 0.000 0.778 92 A CB -0.031 18.962 19.000 -0.012 0.000 1.031 92 A HN 0.808 nan 8.150 nan 0.000 0.494 93 N N 1.869 120.564 118.700 -0.008 0.000 2.424 93 N HA 0.469 5.209 4.740 -0.000 0.000 0.271 93 N C 0.077 175.574 175.510 -0.021 0.000 0.985 93 N CA 0.232 53.274 53.050 -0.013 0.000 0.921 93 N CB 1.323 39.804 38.487 -0.009 0.000 1.149 93 N HN 0.673 nan 8.380 nan 0.000 0.492 94 G N 2.112 110.897 108.800 -0.025 0.000 2.358 94 G HA2 0.327 4.287 3.960 -0.000 0.000 0.273 94 G HA3 0.327 4.287 3.960 -0.000 0.000 0.273 94 G C -0.365 174.511 174.900 -0.039 0.000 1.215 94 G CA -0.369 44.712 45.100 -0.033 0.000 0.910 94 G HN 0.469 nan 8.290 nan 0.000 0.467 95 V N 4.361 124.245 119.914 -0.049 0.000 2.385 95 V HA 0.283 4.403 4.120 -0.000 0.000 0.269 95 V C -0.493 175.562 176.094 -0.067 0.000 1.043 95 V CA -0.581 61.683 62.300 -0.061 0.000 0.906 95 V CB 1.000 32.784 31.823 -0.066 0.000 0.995 95 V HN 0.672 nan 8.190 nan 0.000 0.467 96 D N 3.081 123.438 120.400 -0.073 0.000 2.527 96 D HA 0.503 5.143 4.640 -0.000 0.000 0.233 96 D C -0.693 175.542 176.300 -0.107 0.000 1.063 96 D CA -0.406 53.551 54.000 -0.072 0.000 0.880 96 D CB 2.665 43.437 40.800 -0.046 0.000 1.457 96 D HN 0.246 nan 8.370 nan 0.000 0.475 97 V N 1.186 121.036 119.914 -0.108 0.000 2.432 97 V HA 0.483 4.603 4.120 -0.000 0.000 0.275 97 V C 0.459 176.518 176.094 -0.058 0.000 1.043 97 V CA -0.195 62.022 62.300 -0.138 0.000 0.925 97 V CB 0.958 32.702 31.823 -0.133 0.000 0.985 97 V HN 0.744 nan 8.190 nan 0.000 0.466 98 T N 0.442 114.972 114.554 -0.040 0.000 2.900 98 T HA 0.530 4.880 4.350 -0.000 0.000 0.295 98 T C -0.358 174.375 174.700 0.056 0.000 1.044 98 T CA -0.725 61.380 62.100 0.009 0.000 0.995 98 T CB 1.718 70.593 68.868 0.011 0.000 1.072 98 T HN 0.484 nan 8.240 nan 0.000 0.473 99 T N 2.355 116.951 114.554 0.069 0.000 2.743 99 T HA 0.366 4.716 4.350 -0.000 0.000 0.293 99 T C -0.581 174.202 174.700 0.139 0.000 0.945 99 T CA -0.313 61.845 62.100 0.098 0.000 1.030 99 T CB 0.047 68.948 68.868 0.055 0.000 0.912 99 T HN 0.821 nan 8.240 nan 0.000 0.483 100 H N 2.596 121.722 119.070 0.093 0.000 2.481 100 H HA 0.476 5.032 4.556 -0.000 0.000 0.333 100 H C -0.234 175.182 175.328 0.146 0.000 1.066 100 H CA -0.824 55.282 56.048 0.097 0.000 1.209 100 H CB 0.626 30.436 29.762 0.080 0.000 1.445 100 H HN 0.424 nan 8.280 nan 0.000 0.488 101 R N 4.389 124.640 120.500 -0.416 0.000 2.229 101 R HA 0.277 4.617 4.340 -0.000 0.000 0.332 101 R C -0.847 175.207 176.300 -0.409 0.000 0.989 101 R CA -0.588 55.349 56.100 -0.271 0.000 0.842 101 R CB 1.320 31.530 30.300 -0.150 0.000 1.119 101 R HN 0.645 nan 8.270 nan 0.000 0.456 102 Q N 2.225 121.950 119.800 -0.126 0.000 2.289 102 Q HA 0.157 4.497 4.340 -0.000 0.000 0.270 102 Q C -1.575 174.471 176.000 0.077 0.000 1.038 102 Q CA -0.906 54.887 55.803 -0.016 0.000 0.812 102 Q CB 2.033 30.842 28.738 0.119 0.000 1.300 102 Q HN 0.610 nan 8.270 nan 0.000 0.427 103 D N 3.851 124.276 120.400 0.042 0.000 2.422 103 D HA 0.302 4.942 4.640 -0.000 0.000 0.227 103 D C -0.595 175.741 176.300 0.059 0.000 1.190 103 D CA -0.173 53.853 54.000 0.044 0.000 0.905 103 D CB 0.328 41.138 40.800 0.018 0.000 1.034 103 D HN 0.251 nan 8.370 nan 0.000 0.507 104 I N 2.694 123.318 120.570 0.089 0.000 2.315 104 I HA 0.141 4.311 4.170 -0.000 0.000 0.291 104 I C 0.236 176.387 176.117 0.057 0.000 1.006 104 I CA -0.503 60.848 61.300 0.084 0.000 1.265 104 I CB 0.561 38.644 38.000 0.138 0.000 1.387 104 I HN 0.322 nan 8.210 nan 0.000 0.475 105 N N 5.510 124.233 118.700 0.039 0.000 2.740 105 N HA -0.221 4.519 4.740 -0.000 0.000 0.248 105 N C 0.966 176.488 175.510 0.021 0.000 1.062 105 N CA 1.016 54.083 53.050 0.027 0.000 0.704 105 N CB -1.116 37.387 38.487 0.028 0.000 0.968 105 N HN 1.148 nan 8.380 nan 0.000 0.547 106 G N -0.692 108.120 108.800 0.020 0.000 2.640 106 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.226 106 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.226 106 G C 0.048 174.954 174.900 0.011 0.000 1.222 106 G CA 0.722 45.830 45.100 0.013 0.000 0.729 106 G HN 0.482 nan 8.290 nan 0.000 0.516 107 K N 2.049 122.456 120.400 0.012 0.000 2.383 107 K HA 0.360 4.680 4.320 -0.000 0.000 0.286 107 K C 0.272 176.877 176.600 0.008 0.000 1.051 107 K CA -0.142 56.148 56.287 0.005 0.000 0.974 107 K CB 1.085 33.586 32.500 0.001 0.000 0.968 107 K HN 0.463 nan 8.250 nan 0.000 0.475 108 E N 4.406 124.603 120.200 -0.005 0.000 2.299 108 E HA 0.024 4.373 4.350 -0.000 0.000 0.272 108 E C -0.584 175.999 176.600 -0.029 0.000 1.043 108 E CA 0.144 56.538 56.400 -0.010 0.000 0.895 108 E CB 0.544 30.231 29.700 -0.022 0.000 1.011 108 E HN 0.354 nan 8.360 nan 0.000 0.432 109 M N 3.554 123.144 119.600 -0.016 0.000 2.535 109 M HA 0.389 4.869 4.480 -0.000 0.000 0.314 109 M C -0.439 175.769 176.300 -0.154 0.000 1.153 109 M CA -0.838 54.392 55.300 -0.117 0.000 0.924 109 M CB 2.235 34.754 32.600 -0.134 0.000 1.710 109 M HN 0.180 nan 8.290 nan 0.000 0.451 110 K N 1.565 121.772 120.400 -0.321 0.000 2.182 110 K HA 0.720 5.039 4.320 -0.000 0.000 0.262 110 K C -1.651 174.676 176.600 -0.456 0.000 0.957 110 K CA -0.264 55.886 56.287 -0.227 0.000 0.842 110 K CB 1.585 33.999 32.500 -0.144 0.000 1.099 110 K HN 0.400 nan 8.250 nan 0.000 0.438 111 F N 0.874 120.846 119.950 0.037 0.000 2.569 111 F HA 0.200 4.727 4.527 -0.000 0.000 0.312 111 F C 0.121 175.972 175.800 0.083 0.000 1.109 111 F CA -0.949 57.086 58.000 0.059 0.000 0.919 111 F CB 1.918 40.968 39.000 0.084 0.000 1.211 111 F HN 0.241 nan 8.300 nan 0.000 0.446 112 E N 3.414 123.783 120.200 0.282 0.000 2.044 112 E HA 0.406 4.756 4.350 -0.000 0.000 0.282 112 E C -0.607 176.193 176.600 0.333 0.000 1.031 112 E CA -0.224 56.334 56.400 0.265 0.000 0.824 112 E CB 1.530 31.395 29.700 0.276 0.000 1.076 112 E HN 0.468 nan 8.360 nan 0.000 0.395 113 V N 0.791 120.799 119.914 0.156 0.000 3.019 113 V HA 0.607 4.727 4.120 -0.000 0.000 0.317 113 V C -0.052 175.963 176.094 -0.131 0.000 1.094 113 V CA -1.109 61.218 62.300 0.045 0.000 1.000 113 V CB 1.669 33.490 31.823 -0.004 0.000 1.060 113 V HN 0.415 nan 8.190 nan 0.000 0.443 114 L N 1.796 122.924 121.223 -0.157 0.000 2.322 114 L HA 0.548 4.888 4.340 -0.000 0.000 0.279 114 L C 0.677 177.478 176.870 -0.116 0.000 1.036 114 L CA -0.489 54.237 54.840 -0.190 0.000 0.807 114 L CB 2.122 44.071 42.059 -0.184 0.000 1.226 114 L HN 0.940 nan 8.230 nan 0.000 0.433 115 T N 1.257 115.752 114.554 -0.099 0.000 3.455 115 T HA 0.466 4.815 4.350 -0.000 0.000 0.286 115 T C -0.286 174.376 174.700 -0.063 0.000 1.157 115 T CA -0.387 61.670 62.100 -0.072 0.000 1.090 115 T CB -0.857 67.978 68.868 -0.055 0.000 1.112 115 T HN 0.265 nan 8.240 nan 0.000 0.779 116 L N 1.988 123.170 121.223 -0.067 0.000 2.334 116 L HA 0.685 5.025 4.340 -0.000 0.000 0.276 116 L C 1.379 178.221 176.870 -0.045 0.000 1.014 116 L CA -1.130 53.678 54.840 -0.053 0.000 0.815 116 L CB 1.533 43.558 42.059 -0.058 0.000 1.268 116 L HN 0.529 nan 8.230 nan 0.000 0.428 117 A N 1.057 123.862 122.820 -0.026 0.000 1.903 117 A HA -0.070 4.250 4.320 -0.000 0.000 0.213 117 A C 2.183 179.763 177.584 -0.007 0.000 1.185 117 A CA 1.284 53.312 52.037 -0.016 0.000 0.628 117 A CB -0.445 18.553 19.000 -0.004 0.000 0.830 117 A HN 0.811 nan 8.150 nan 0.000 0.446 118 S N -1.260 114.442 115.700 0.004 0.000 2.402 118 S HA 0.107 4.577 4.470 -0.000 0.000 0.229 118 S C 0.384 174.990 174.600 0.008 0.000 1.021 118 S CA 0.602 58.816 58.200 0.022 0.000 0.974 118 S CB -0.285 62.938 63.200 0.038 0.000 0.800 118 S HN 0.226 nan 8.310 nan 0.000 0.484 119 L N 2.738 123.937 121.223 -0.040 0.000 2.349 119 L HA 0.449 4.789 4.340 -0.000 0.000 0.278 119 L C -0.436 176.349 176.870 -0.141 0.000 0.996 119 L CA -0.061 54.713 54.840 -0.110 0.000 0.825 119 L CB 1.736 43.717 42.059 -0.129 0.000 1.243 119 L HN 0.090 nan 8.230 nan 0.000 0.412 120 T N 0.404 114.851 114.554 -0.179 0.000 2.918 120 T HA 0.130 4.480 4.350 -0.000 0.000 0.302 120 T C 1.482 176.050 174.700 -0.221 0.000 1.045 120 T CA 0.171 62.166 62.100 -0.176 0.000 1.114 120 T CB 0.690 69.460 68.868 -0.164 0.000 0.965 120 T HN 0.789 nan 8.240 nan 0.000 0.540 121 T N -0.387 114.034 114.554 -0.222 0.000 2.915 121 T HA -0.108 4.242 4.350 -0.000 0.000 0.269 121 T C 1.487 175.985 174.700 -0.337 0.000 1.071 121 T CA 0.582 62.511 62.100 -0.285 0.000 1.132 121 T CB -0.140 68.516 68.868 -0.352 0.000 0.878 121 T HN 0.601 nan 8.240 nan 0.000 0.479 122 E N 1.762 121.789 120.200 -0.289 0.000 2.152 122 E HA -0.004 4.346 4.350 -0.000 0.000 0.192 122 E C 2.283 178.727 176.600 -0.260 0.000 0.983 122 E CA 0.996 57.244 56.400 -0.253 0.000 0.818 122 E CB -0.495 29.101 29.700 -0.173 0.000 0.758 122 E HN 0.789 nan 8.360 nan 0.000 0.467 123 I N -1.112 119.282 120.570 -0.293 0.000 2.716 123 I HA -0.075 4.095 4.170 -0.000 0.000 0.259 123 I C 2.141 178.034 176.117 -0.373 0.000 1.172 123 I CA 0.956 62.032 61.300 -0.374 0.000 1.478 123 I CB -0.127 37.519 38.000 -0.590 0.000 1.104 123 I HN -0.157 nan 8.210 nan 0.000 0.439 124 Q N 1.197 120.803 119.800 -0.323 0.000 2.079 124 Q HA -0.093 4.247 4.340 -0.000 0.000 0.200 124 Q C 2.385 178.236 176.000 -0.249 0.000 0.974 124 Q CA 2.284 57.939 55.803 -0.248 0.000 0.840 124 Q CB -0.379 28.250 28.738 -0.181 0.000 0.898 124 Q HN 0.836 nan 8.270 nan 0.000 0.430 125 I N -1.317 119.037 120.570 -0.360 0.000 2.315 125 I HA -0.197 3.973 4.170 -0.000 0.000 0.248 125 I C 1.657 177.511 176.117 -0.437 0.000 1.117 125 I CA 1.339 62.272 61.300 -0.611 0.000 1.404 125 I CB -0.371 37.032 38.000 -0.995 0.000 1.071 125 I HN 0.006 nan 8.210 nan 0.000 0.419 126 N N 1.477 119.999 118.700 -0.296 0.000 2.309 126 N HA -0.045 4.695 4.740 -0.000 0.000 0.182 126 N C 1.940 177.374 175.510 -0.126 0.000 1.018 126 N CA 1.542 54.483 53.050 -0.182 0.000 0.876 126 N CB -0.159 38.239 38.487 -0.148 0.000 0.972 126 N HN 0.490 nan 8.380 nan 0.000 0.434 127 I N 1.036 121.520 120.570 -0.142 0.000 2.252 127 I HA -0.201 3.969 4.170 -0.000 0.000 0.245 127 I C 2.439 178.512 176.117 -0.074 0.000 1.102 127 I CA 0.981 62.220 61.300 -0.101 0.000 1.385 127 I CB -0.123 37.811 38.000 -0.110 0.000 1.064 127 I HN 0.110 nan 8.210 nan 0.000 0.414 128 E N 1.434 121.594 120.200 -0.067 0.000 2.106 128 E HA -0.187 4.163 4.350 -0.000 0.000 0.192 128 E C 2.261 178.893 176.600 0.053 0.000 0.984 128 E CA 1.102 57.503 56.400 0.002 0.000 0.806 128 E CB 0.011 29.788 29.700 0.130 0.000 0.750 128 E HN 0.400 nan 8.360 nan 0.000 0.458 129 I N 1.205 121.804 120.570 0.049 0.000 2.142 129 I HA -0.253 3.917 4.170 -0.000 0.000 0.240 129 I C 2.251 178.390 176.117 0.036 0.000 1.078 129 I CA 1.190 62.535 61.300 0.075 0.000 1.343 129 I CB -0.143 37.877 38.000 0.033 0.000 1.046 129 I HN 0.120 nan 8.210 nan 0.000 0.405 130 E N 0.393 120.595 120.200 0.004 0.000 2.204 130 E HA -0.151 4.199 4.350 -0.000 0.000 0.194 130 E C 2.328 178.938 176.600 0.017 0.000 0.989 130 E CA 1.478 57.882 56.400 0.006 0.000 0.824 130 E CB -0.291 29.402 29.700 -0.011 0.000 0.756 130 E HN 0.569 nan 8.360 nan 0.000 0.477 131 S N 0.750 116.451 115.700 0.003 0.000 2.371 131 S HA -0.060 4.410 4.470 -0.000 0.000 0.224 131 S C 2.014 176.641 174.600 0.045 0.000 1.029 131 S CA 0.426 58.631 58.200 0.009 0.000 0.978 131 S CB -0.175 62.989 63.200 -0.060 0.000 0.833 131 S HN 0.119 nan 8.310 nan 0.000 0.466 132 R N 1.420 121.932 120.500 0.020 0.000 2.096 132 R HA 0.049 4.389 4.340 -0.000 0.000 0.235 132 R C 2.513 178.880 176.300 0.111 0.000 1.127 132 R CA 1.525 57.653 56.100 0.047 0.000 0.968 132 R CB -0.232 30.079 30.300 0.017 0.000 0.861 132 R HN 0.493 nan 8.270 nan 0.000 0.440 133 K N -0.157 120.291 120.400 0.079 0.000 2.026 133 K HA -0.051 4.269 4.320 -0.000 0.000 0.208 133 K C 2.154 178.802 176.600 0.081 0.000 1.048 133 K CA 1.600 57.930 56.287 0.071 0.000 0.929 133 K CB -0.045 32.483 32.500 0.048 0.000 0.713 133 K HN 0.007 nan 8.250 nan 0.000 0.439 134 S N 0.144 115.898 115.700 0.090 0.000 2.423 134 S HA -0.124 4.346 4.470 -0.000 0.000 0.231 134 S C 1.629 176.301 174.600 0.121 0.000 1.014 134 S CA 0.759 59.013 58.200 0.091 0.000 0.965 134 S CB -0.222 63.033 63.200 0.092 0.000 0.785 134 S HN 0.328 nan 8.310 nan 0.000 0.495 135 Y N 3.022 123.342 120.300 0.035 0.000 2.243 135 Y HA -0.128 4.422 4.550 -0.000 0.000 0.293 135 Y C 2.170 178.089 175.900 0.032 0.000 1.124 135 Y CA 1.798 59.927 58.100 0.048 0.000 1.159 135 Y CB -0.167 38.327 38.460 0.055 0.000 1.008 135 Y HN 0.225 nan 8.280 nan 0.000 0.527 136 K N 0.410 120.918 120.400 0.179 0.000 2.148 136 K HA -0.150 4.170 4.320 -0.000 0.000 0.204 136 K C 2.081 178.678 176.600 -0.005 0.000 1.050 136 K CA 1.732 58.070 56.287 0.084 0.000 0.942 136 K CB -0.272 32.294 32.500 0.110 0.000 0.724 136 K HN 0.179 nan 8.250 nan 0.000 0.446 137 K N 0.546 120.946 120.400 -0.001 0.000 2.103 137 K HA -0.035 4.285 4.320 -0.000 0.000 0.204 137 K C 2.142 178.704 176.600 -0.063 0.000 1.052 137 K CA 1.285 57.560 56.287 -0.020 0.000 0.945 137 K CB -0.065 32.435 32.500 0.001 0.000 0.722 137 K HN 0.306 nan 8.250 nan 0.000 0.443 138 M N 0.553 120.093 119.600 -0.100 0.000 2.200 138 M HA -0.114 4.366 4.480 -0.000 0.000 0.265 138 M C 1.862 178.029 176.300 -0.223 0.000 1.066 138 M CA 1.032 56.234 55.300 -0.163 0.000 1.127 138 M CB 0.103 32.594 32.600 -0.181 0.000 1.379 138 M HN 0.181 nan 8.290 nan 0.000 0.420 139 L N 0.391 121.456 121.223 -0.264 0.000 2.156 139 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 139 L C 2.182 178.976 176.870 -0.127 0.000 1.095 139 L CA 1.693 56.392 54.840 -0.234 0.000 0.770 139 L CB -0.426 41.494 42.059 -0.232 0.000 0.914 139 L HN 0.220 nan 8.230 nan 0.000 0.439 140 K N -0.847 119.496 120.400 -0.094 0.000 2.167 140 K HA -0.115 4.205 4.320 -0.000 0.000 0.203 140 K C 1.860 178.420 176.600 -0.067 0.000 1.052 140 K CA 1.166 57.416 56.287 -0.061 0.000 0.956 140 K CB 0.150 32.626 32.500 -0.040 0.000 0.735 140 K HN 0.396 nan 8.250 nan 0.000 0.451 141 E N -0.044 120.104 120.200 -0.087 0.000 2.086 141 E HA -0.084 4.266 4.350 -0.000 0.000 0.190 141 E C 1.641 178.179 176.600 -0.104 0.000 0.975 141 E CA 1.223 57.570 56.400 -0.088 0.000 0.813 141 E CB 0.207 29.850 29.700 -0.094 0.000 0.768 141 E HN 0.379 nan 8.360 nan 0.000 0.457 142 M N -2.713 116.806 119.600 -0.136 0.000 2.313 142 M HA 0.423 4.903 4.480 -0.000 0.000 0.273 142 M C 1.288 177.519 176.300 -0.115 0.000 1.049 142 M CA 0.651 55.864 55.300 -0.145 0.000 1.004 142 M CB 1.226 33.693 32.600 -0.221 0.000 1.461 142 M HN 0.161 nan 8.290 nan 0.000 0.514 143 G N 2.038 110.778 108.800 -0.099 0.000 5.229 143 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.250 143 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.250 143 G C 0.001 174.856 174.900 -0.075 0.000 1.380 143 G CA 0.676 45.733 45.100 -0.072 0.000 0.933 143 G HN 0.668 nan 8.290 nan 0.000 0.731 144 E N 0.630 120.786 120.200 -0.073 0.000 2.187 144 E HA 0.517 4.867 4.350 -0.000 0.000 0.268 144 E C 0.104 176.657 176.600 -0.077 0.000 0.896 144 E CA -0.454 55.913 56.400 -0.055 0.000 0.766 144 E CB 1.860 31.546 29.700 -0.023 0.000 1.142 144 E HN 0.891 nan 8.360 nan 0.000 0.408 145 V N 2.014 121.882 119.914 -0.075 0.000 2.385 145 V HA 0.668 4.788 4.120 -0.000 0.000 0.269 145 V C 0.433 176.558 176.094 0.051 0.000 1.043 145 V CA -0.708 61.554 62.300 -0.063 0.000 0.906 145 V CB 0.548 32.282 31.823 -0.149 0.000 0.995 145 V HN 0.731 nan 8.190 nan 0.000 0.467 146 A N 5.869 128.762 122.820 0.121 0.000 2.406 146 A HA 0.525 4.845 4.320 -0.000 0.000 0.243 146 A C -0.995 176.674 177.584 0.141 0.000 1.082 146 A CA -0.952 51.184 52.037 0.166 0.000 0.786 146 A CB -0.185 18.978 19.000 0.271 0.000 1.029 146 A HN 0.760 nan 8.150 nan 0.000 0.495 147 P HA -0.114 nan 4.420 nan 0.000 0.221 147 P C 0.636 177.942 177.300 0.010 0.000 1.145 147 P CA 1.469 64.595 63.100 0.042 0.000 0.795 147 P CB 0.167 31.881 31.700 0.023 0.000 0.775 148 E N -1.878 118.278 120.200 -0.073 0.000 2.152 148 E HA -0.138 4.212 4.350 -0.000 0.000 0.192 148 E C 1.259 177.584 176.600 -0.459 0.000 0.983 148 E CA 1.092 57.334 56.400 -0.264 0.000 0.818 148 E CB -0.861 28.570 29.700 -0.448 0.000 0.758 148 E HN 0.432 nan 8.360 nan 0.000 0.467 149 Y N 0.935 121.123 120.300 -0.187 0.000 2.523 149 Y HA 0.112 4.662 4.550 -0.000 0.000 0.279 149 Y C 0.813 176.679 175.900 -0.057 0.000 1.139 149 Y CA -0.118 57.819 58.100 -0.273 0.000 1.296 149 Y CB -0.042 38.319 38.460 -0.165 0.000 1.045 149 Y HN -0.069 nan 8.280 nan 0.000 0.538 150 R N -0.134 120.494 120.500 0.215 0.000 2.549 150 R HA 0.210 4.550 4.340 -0.000 0.000 0.267 150 R C 0.672 177.184 176.300 0.354 0.000 1.045 150 R CA -0.145 56.141 56.100 0.310 0.000 1.115 150 R CB -0.040 30.375 30.300 0.193 0.000 1.121 150 R HN 0.349 nan 8.270 nan 0.000 0.543 151 H N -1.011 118.222 119.070 0.272 0.000 2.495 151 H HA 0.046 4.602 4.556 -0.000 0.000 0.287 151 H C 0.465 175.829 175.328 0.060 0.000 1.033 151 H CA 1.173 57.303 56.048 0.137 0.000 1.307 151 H CB 0.001 29.802 29.762 0.064 0.000 1.401 151 H HN 0.657 nan 8.280 nan 0.000 0.555 152 D N 0.960 121.126 120.400 -0.390 0.000 2.178 152 D HA -0.124 4.515 4.640 -0.000 0.000 0.201 152 D C 0.785 177.047 176.300 -0.064 0.000 0.980 152 D CA 0.849 54.708 54.000 -0.236 0.000 0.842 152 D CB -0.231 40.419 40.800 -0.250 0.000 0.948 152 D HN 0.366 nan 8.370 nan 0.000 0.472 153 S N 1.599 117.299 115.700 -0.000 0.000 2.642 153 S HA -0.053 4.417 4.470 -0.000 0.000 0.308 153 S C -1.343 173.266 174.600 0.015 0.000 1.255 153 S CA -1.068 57.157 58.200 0.042 0.000 1.057 153 S CB 1.139 64.420 63.200 0.135 0.000 0.785 153 S HN -0.003 nan 8.310 nan 0.000 0.500 154 P HA -0.066 nan 4.420 nan 0.000 0.225 154 P C 0.610 177.920 177.300 0.016 0.000 1.148 154 P CA 0.831 63.948 63.100 0.028 0.000 0.779 154 P CB 0.061 31.788 31.700 0.045 0.000 0.780 155 D N -0.340 120.071 120.400 0.018 0.000 2.178 155 D HA -0.096 4.544 4.640 -0.000 0.000 0.202 155 D C 2.007 178.265 176.300 -0.069 0.000 0.974 155 D CA 0.692 54.700 54.000 0.013 0.000 0.841 155 D CB -0.639 40.199 40.800 0.062 0.000 0.953 155 D HN 0.152 nan 8.370 nan 0.000 0.478 156 C N 1.382 120.598 119.300 -0.141 0.000 2.336 156 C HA -0.213 4.247 4.460 -0.000 0.000 0.272 156 C C 2.900 177.693 174.990 -0.327 0.000 1.160 156 C CA 1.437 60.285 59.018 -0.284 0.000 1.783 156 C CB -1.408 26.165 27.740 -0.277 0.000 2.050 156 C HN 0.483 nan 8.230 nan 0.000 0.443 157 G N -0.420 108.068 108.800 -0.520 0.000 2.446 157 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.217 157 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.217 157 G C 1.471 176.130 174.900 -0.401 0.000 1.168 157 G CA 1.075 45.609 45.100 -0.943 0.000 0.771 157 G HN 0.408 nan 8.290 nan 0.000 0.551 158 M N 0.201 119.707 119.600 -0.157 0.000 2.296 158 M HA 0.157 4.637 4.480 -0.000 0.000 0.265 158 M C 2.564 178.895 176.300 0.051 0.000 1.064 158 M CA 0.596 55.907 55.300 0.018 0.000 1.109 158 M CB -0.793 31.840 32.600 0.055 0.000 1.396 158 M HN 0.243 nan 8.290 nan 0.000 0.430 159 I N -0.063 120.506 120.570 -0.001 0.000 2.179 159 I HA -0.308 3.862 4.170 -0.000 0.000 0.242 159 I C 2.304 178.450 176.117 0.048 0.000 1.088 159 I CA 1.200 62.517 61.300 0.029 0.000 1.357 159 I CB -0.255 37.726 38.000 -0.031 0.000 1.051 159 I HN 0.154 nan 8.210 nan 0.000 0.409 160 I N 0.337 120.916 120.570 0.014 0.000 2.226 160 I HA -0.297 3.873 4.170 -0.000 0.000 0.245 160 I C 2.246 178.447 176.117 0.140 0.000 1.100 160 I CA 1.437 62.793 61.300 0.093 0.000 1.374 160 I CB -0.124 37.925 38.000 0.082 0.000 1.057 160 I HN 0.182 nan 8.210 nan 0.000 0.413 161 L N -0.699 120.608 121.223 0.139 0.000 2.465 161 L HA -0.197 4.143 4.340 -0.000 0.000 0.224 161 L C 2.443 179.568 176.870 0.424 0.000 1.145 161 L CA 0.353 55.321 54.840 0.212 0.000 0.834 161 L CB -0.483 41.728 42.059 0.254 0.000 0.944 161 L HN 0.412 nan 8.230 nan 0.000 0.451 162 C N 0.316 119.820 119.300 0.339 0.000 2.446 162 C HA -0.110 4.350 4.460 -0.000 0.000 0.277 162 C C 2.630 177.714 174.990 0.156 0.000 1.275 162 C CA 0.507 59.730 59.018 0.342 0.000 1.727 162 C CB -0.452 27.431 27.740 0.239 0.000 2.010 162 C HN 0.568 nan 8.230 nan 0.000 0.486 163 I N 0.480 121.086 120.570 0.059 0.000 2.761 163 I HA 0.039 4.209 4.170 -0.000 0.000 0.261 163 I C 2.315 178.326 176.117 -0.177 0.000 1.198 163 I CA 1.791 63.082 61.300 -0.014 0.000 1.482 163 I CB -1.470 36.546 38.000 0.027 0.000 1.100 163 I HN 0.168 nan 8.210 nan 0.000 0.445 164 A N 1.784 124.335 122.820 -0.450 0.000 1.969 164 A HA 0.150 4.470 4.320 -0.000 0.000 0.218 164 A C 2.549 179.902 177.584 -0.385 0.000 1.169 164 A CA 1.615 53.077 52.037 -0.957 0.000 0.635 164 A CB -0.660 17.306 19.000 -1.723 0.000 0.810 164 A HN 0.543 nan 8.150 nan 0.000 0.445 165 A N -0.474 122.407 122.820 0.100 0.000 1.968 165 A HA 0.101 4.421 4.320 -0.000 0.000 0.217 165 A C 2.078 179.703 177.584 0.069 0.000 1.169 165 A CA 1.196 53.399 52.037 0.276 0.000 0.638 165 A CB -0.435 18.627 19.000 0.103 0.000 0.812 165 A HN 0.452 nan 8.150 nan 0.000 0.446 166 L N -0.822 120.400 121.223 -0.001 0.000 2.109 166 L HA -0.095 4.245 4.340 -0.000 0.000 0.207 166 L C 2.443 179.275 176.870 -0.064 0.000 1.086 166 L CA 0.602 55.431 54.840 -0.019 0.000 0.760 166 L CB -0.324 41.733 42.059 -0.003 0.000 0.910 166 L HN 0.224 nan 8.230 nan 0.000 0.437 167 V N -0.200 119.626 119.914 -0.147 0.000 2.307 167 V HA -0.280 3.840 4.120 -0.000 0.000 0.245 167 V C 2.308 178.289 176.094 -0.188 0.000 1.045 167 V CA 1.645 63.763 62.300 -0.305 0.000 1.024 167 V CB -0.233 31.357 31.823 -0.388 0.000 0.651 167 V HN 0.248 nan 8.190 nan 0.000 0.449 168 I N -0.109 120.395 120.570 -0.111 0.000 2.361 168 I HA -0.227 3.943 4.170 -0.000 0.000 0.251 168 I C 2.479 178.585 176.117 -0.018 0.000 1.133 168 I CA 1.737 63.003 61.300 -0.056 0.000 1.413 168 I CB -0.366 37.702 38.000 0.113 0.000 1.073 168 I HN 0.250 nan 8.210 nan 0.000 0.424 169 T N 0.019 114.558 114.554 -0.025 0.000 2.833 169 T HA -0.110 4.240 4.350 -0.000 0.000 0.269 169 T C 1.544 176.231 174.700 -0.022 0.000 1.054 169 T CA 1.152 63.227 62.100 -0.041 0.000 1.135 169 T CB 0.023 68.869 68.868 -0.036 0.000 0.869 169 T HN 0.152 nan 8.240 nan 0.000 0.466 170 K N 0.918 121.327 120.400 0.016 0.000 2.440 170 K HA 0.328 4.648 4.320 -0.000 0.000 0.206 170 K C 1.397 178.080 176.600 0.139 0.000 1.025 170 K CA -0.101 56.233 56.287 0.078 0.000 1.135 170 K CB 0.273 32.853 32.500 0.133 0.000 0.856 170 K HN 0.347 nan 8.250 nan 0.000 0.502 171 L N 0.465 121.747 121.223 0.097 0.000 2.376 171 L HA -0.052 4.288 4.340 -0.000 0.000 0.219 171 L C 2.164 179.101 176.870 0.112 0.000 1.133 171 L CA 0.558 55.482 54.840 0.141 0.000 0.816 171 L CB -0.344 41.758 42.059 0.071 0.000 0.933 171 L HN 0.115 nan 8.230 nan 0.000 0.449 172 A N 0.194 123.055 122.820 0.068 0.000 1.978 172 A HA -0.189 4.131 4.320 -0.000 0.000 0.220 172 A C 2.486 180.104 177.584 0.056 0.000 1.170 172 A CA 1.645 53.713 52.037 0.052 0.000 0.636 172 A CB -0.406 18.582 19.000 -0.020 0.000 0.810 172 A HN 0.418 nan 8.150 nan 0.000 0.448 173 A N -1.333 121.525 122.820 0.063 0.000 1.969 173 A HA 0.331 4.651 4.320 -0.000 0.000 0.218 173 A C 2.048 179.663 177.584 0.051 0.000 1.169 173 A CA 1.457 53.524 52.037 0.049 0.000 0.635 173 A CB -1.181 17.851 19.000 0.053 0.000 0.810 173 A HN 1.944 nan 8.150 nan 0.000 0.445 174 G N 0.213 109.063 108.800 0.084 0.000 2.305 174 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.287 174 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.287 174 G C 0.021 174.946 174.900 0.040 0.000 1.036 174 G CA 0.965 46.114 45.100 0.082 0.000 0.887 174 G HN 1.076 nan 8.290 nan 0.000 0.505 175 D N -1.875 118.529 120.400 0.006 0.000 2.640 175 D HA 0.071 4.711 4.640 -0.000 0.000 0.282 175 D C 1.005 177.208 176.300 -0.161 0.000 1.558 175 D CA -0.058 53.908 54.000 -0.057 0.000 0.820 175 D CB -0.369 40.408 40.800 -0.038 0.000 1.243 175 D HN 0.422 nan 8.370 nan 0.000 0.456 176 R N 0.304 120.622 120.500 -0.305 0.000 3.989 176 R HA -0.212 4.128 4.340 -0.000 0.000 0.377 176 R C 1.420 177.542 176.300 -0.297 0.000 1.158 176 R CA 1.151 56.829 56.100 -0.702 0.000 1.035 176 R CB -2.572 27.275 30.300 -0.755 0.000 1.557 176 R HN 0.428 nan 8.270 nan 0.000 0.551 177 S N -0.964 114.671 115.700 -0.108 0.000 2.402 177 S HA -0.087 4.383 4.470 -0.000 0.000 0.229 177 S C 1.947 176.568 174.600 0.035 0.000 1.021 177 S CA 1.053 59.236 58.200 -0.028 0.000 0.974 177 S CB -0.144 63.051 63.200 -0.009 0.000 0.800 177 S HN 0.553 nan 8.310 nan 0.000 0.484 178 G N 1.559 110.421 108.800 0.103 0.000 2.509 178 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.218 178 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.218 178 G C 1.210 176.227 174.900 0.196 0.000 1.124 178 G CA 0.655 45.853 45.100 0.163 0.000 0.776 178 G HN 0.465 nan 8.290 nan 0.000 0.547 179 L N 2.140 123.499 121.223 0.227 0.000 2.064 179 L HA -0.218 4.122 4.340 -0.000 0.000 0.216 179 L C 3.129 180.084 176.870 0.141 0.000 1.077 179 L CA 2.987 57.974 54.840 0.245 0.000 0.766 179 L CB -1.103 41.053 42.059 0.162 0.000 0.890 179 L HN 0.386 nan 8.230 nan 0.000 0.435 180 T N -3.094 111.516 114.554 0.094 0.000 2.708 180 T HA -0.168 4.182 4.350 -0.000 0.000 0.266 180 T C 1.882 176.625 174.700 0.072 0.000 1.037 180 T CA 1.321 63.464 62.100 0.070 0.000 1.146 180 T CB -1.054 67.845 68.868 0.053 0.000 0.865 180 T HN 0.419 nan 8.240 nan 0.000 0.435 181 A N 0.943 123.810 122.820 0.078 0.000 1.969 181 A HA 0.160 4.480 4.320 -0.000 0.000 0.218 181 A C 2.638 180.264 177.584 0.069 0.000 1.169 181 A CA 1.288 53.367 52.037 0.070 0.000 0.635 181 A CB -0.973 18.069 19.000 0.070 0.000 0.810 181 A HN 0.417 nan 8.150 nan 0.000 0.445 182 V N 0.252 120.219 119.914 0.088 0.000 2.295 182 V HA -0.287 3.833 4.120 -0.000 0.000 0.246 182 V C 2.412 178.546 176.094 0.067 0.000 1.049 182 V CA 2.199 64.545 62.300 0.077 0.000 1.024 182 V CB -0.712 31.171 31.823 0.099 0.000 0.648 182 V HN 0.582 nan 8.190 nan 0.000 0.447 183 I N -0.498 120.116 120.570 0.075 0.000 2.202 183 I HA -0.220 3.950 4.170 -0.000 0.000 0.242 183 I C 2.728 178.878 176.117 0.054 0.000 1.091 183 I CA 1.704 63.041 61.300 0.063 0.000 1.368 183 I CB -0.552 37.486 38.000 0.064 0.000 1.058 183 I HN 0.185 nan 8.210 nan 0.000 0.410 184 R N 1.329 121.861 120.500 0.053 0.000 2.112 184 R HA -0.217 4.123 4.340 -0.000 0.000 0.242 184 R C 2.484 178.810 176.300 0.043 0.000 1.137 184 R CA 1.908 58.035 56.100 0.046 0.000 0.944 184 R CB -0.234 30.093 30.300 0.045 0.000 0.857 184 R HN 0.300 nan 8.270 nan 0.000 0.435 185 R N -0.407 120.119 120.500 0.043 0.000 2.092 185 R HA -0.048 4.292 4.340 -0.000 0.000 0.231 185 R C 2.213 178.539 176.300 0.042 0.000 1.119 185 R CA 1.114 57.238 56.100 0.039 0.000 0.970 185 R CB -0.253 30.068 30.300 0.036 0.000 0.864 185 R HN 0.298 nan 8.270 nan 0.000 0.440 186 A N 0.812 123.660 122.820 0.046 0.000 2.172 186 A HA -0.141 4.179 4.320 -0.000 0.000 0.216 186 A C 1.408 179.022 177.584 0.051 0.000 1.154 186 A CA 1.346 53.412 52.037 0.049 0.000 0.701 186 A CB -0.372 18.658 19.000 0.049 0.000 0.789 186 A HN 0.369 nan 8.150 nan 0.000 0.465 187 N N -0.558 118.170 118.700 0.047 0.000 2.439 187 N HA -0.045 4.695 4.740 -0.000 0.000 0.176 187 N C 1.427 176.962 175.510 0.041 0.000 1.029 187 N CA 0.696 53.773 53.050 0.045 0.000 0.886 187 N CB -0.016 38.497 38.487 0.043 0.000 1.057 187 N HN 0.374 nan 8.380 nan 0.000 0.437 188 N N 0.688 119.411 118.700 0.038 0.000 2.062 188 N HA -0.041 4.699 4.740 -0.000 0.000 0.191 188 N C 0.451 175.982 175.510 0.035 0.000 1.042 188 N CA 0.716 53.787 53.050 0.034 0.000 0.845 188 N CB -0.450 38.055 38.487 0.031 0.000 1.024 188 N HN -0.024 nan 8.380 nan 0.000 0.424 189 V N 1.226 121.164 119.914 0.038 0.000 3.036 189 V HA 0.125 4.245 4.120 -0.000 0.000 0.308 189 V C 1.210 177.334 176.094 0.050 0.000 1.070 189 V CA -0.553 61.773 62.300 0.042 0.000 1.056 189 V CB 1.150 32.998 31.823 0.043 0.000 1.084 189 V HN 0.207 nan 8.190 nan 0.000 0.471 190 L N 0.690 121.947 121.223 0.057 0.000 4.232 190 L HA -0.251 4.089 4.340 -0.000 0.000 0.415 190 L C 1.912 178.819 176.870 0.062 0.000 1.168 190 L CA 1.830 56.710 54.840 0.066 0.000 0.966 190 L CB -1.084 41.020 42.059 0.074 0.000 2.052 190 L HN 0.987 nan 8.230 nan 0.000 0.887 191 K N -1.559 118.871 120.400 0.050 0.000 2.057 191 K HA -0.147 4.173 4.320 -0.000 0.000 0.206 191 K C 1.577 178.202 176.600 0.041 0.000 1.050 191 K CA 1.720 58.034 56.287 0.045 0.000 0.935 191 K CB -0.300 32.222 32.500 0.037 0.000 0.715 191 K HN 0.475 nan 8.250 nan 0.000 0.439 192 N N 1.111 119.831 118.700 0.033 0.000 2.244 192 N HA -0.150 4.590 4.740 -0.000 0.000 0.183 192 N C 1.444 176.962 175.510 0.012 0.000 1.016 192 N CA 1.200 54.258 53.050 0.014 0.000 0.866 192 N CB 0.099 38.589 38.487 0.005 0.000 0.980 192 N HN 0.208 nan 8.380 nan 0.000 0.430 193 E N -0.205 120.028 120.200 0.056 0.000 2.106 193 E HA -0.050 4.300 4.350 -0.000 0.000 0.192 193 E C 1.822 178.514 176.600 0.153 0.000 0.984 193 E CA 0.976 57.447 56.400 0.120 0.000 0.806 193 E CB -0.132 29.651 29.700 0.139 0.000 0.750 193 E HN 0.492 nan 8.360 nan 0.000 0.458 194 M N -0.042 119.624 119.600 0.110 0.000 2.319 194 M HA -0.094 4.386 4.480 -0.000 0.000 0.265 194 M C 1.760 178.116 176.300 0.092 0.000 1.068 194 M CA 1.129 56.498 55.300 0.114 0.000 1.118 194 M CB -0.062 32.591 32.600 0.088 0.000 1.395 194 M HN -0.016 nan 8.290 nan 0.000 0.435 195 K N 0.510 120.942 120.400 0.053 0.000 2.057 195 K HA -0.126 4.194 4.320 -0.000 0.000 0.206 195 K C 1.975 178.596 176.600 0.035 0.000 1.050 195 K CA 1.254 57.570 56.287 0.047 0.000 0.935 195 K CB -0.142 32.374 32.500 0.027 0.000 0.715 195 K HN 0.437 nan 8.250 nan 0.000 0.439 196 R N -0.189 120.229 120.500 -0.138 0.000 2.193 196 R HA -0.034 4.306 4.340 -0.000 0.000 0.213 196 R C -0.042 175.965 176.300 -0.489 0.000 1.055 196 R CA 0.843 56.667 56.100 -0.459 0.000 0.995 196 R CB -0.115 29.662 30.300 -0.872 0.000 0.893 196 R HN 0.089 nan 8.270 nan 0.000 0.459 197 Y N 1.246 121.601 120.300 0.092 0.000 2.338 197 Y HA 0.363 4.913 4.550 -0.000 0.000 0.328 197 Y C 0.610 176.577 175.900 0.112 0.000 0.965 197 Y CA -1.214 56.953 58.100 0.111 0.000 1.208 197 Y CB 2.069 40.582 38.460 0.087 0.000 1.132 197 Y HN -0.218 nan 8.280 nan 0.000 0.469 198 K N 1.871 122.420 120.400 0.248 0.000 2.147 198 K HA -0.092 4.228 4.320 -0.000 0.000 0.205 198 K C 1.800 178.511 176.600 0.185 0.000 1.049 198 K CA 1.286 57.678 56.287 0.176 0.000 0.936 198 K CB 0.002 32.585 32.500 0.137 0.000 0.722 198 K HN 0.908 nan 8.250 nan 0.000 0.446 199 G N 0.701 109.638 108.800 0.229 0.000 2.985 199 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.209 199 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.209 199 G C 0.333 175.405 174.900 0.287 0.000 1.165 199 G CA -0.333 44.920 45.100 0.255 0.000 0.776 199 G HN 0.139 nan 8.290 nan 0.000 0.541 200 L N 1.791 123.136 121.223 0.203 0.000 2.395 200 L HA 0.322 4.662 4.340 -0.000 0.000 0.268 200 L C -0.774 176.144 176.870 0.080 0.000 1.223 200 L CA -0.618 54.292 54.840 0.116 0.000 1.093 200 L CB 0.224 42.368 42.059 0.141 0.000 1.349 200 L HN -0.106 nan 8.230 nan 0.000 0.427 201 L N 7.133 128.371 121.223 0.025 0.000 2.321 201 L HA 0.359 4.699 4.340 -0.000 0.000 0.272 201 L C -1.509 175.340 176.870 -0.035 0.000 1.050 201 L CA -1.804 53.053 54.840 0.029 0.000 0.893 201 L CB 0.737 42.858 42.059 0.105 0.000 1.272 201 L HN 0.231 nan 8.230 nan 0.000 0.435 202 P HA -0.253 nan 4.420 nan 0.000 0.215 202 P C 1.656 178.973 177.300 0.029 0.000 1.163 202 P CA 1.355 64.465 63.100 0.018 0.000 0.894 202 P CB 0.363 32.088 31.700 0.041 0.000 0.791 203 K N -0.387 120.039 120.400 0.043 0.000 2.032 203 K HA -0.216 4.104 4.320 -0.000 0.000 0.209 203 K C 1.595 178.227 176.600 0.053 0.000 1.048 203 K CA 2.221 58.545 56.287 0.061 0.000 0.927 203 K CB -0.606 31.928 32.500 0.057 0.000 0.712 203 K HN 0.006 nan 8.250 nan 0.000 0.441 204 D N 0.425 120.844 120.400 0.031 0.000 2.097 204 D HA -0.125 4.515 4.640 -0.000 0.000 0.195 204 D C 1.883 178.165 176.300 -0.031 0.000 0.989 204 D CA 1.313 55.335 54.000 0.036 0.000 0.827 204 D CB -0.074 40.811 40.800 0.142 0.000 0.966 204 D HN 0.287 nan 8.370 nan 0.000 0.456 205 I N 0.665 121.136 120.570 -0.165 0.000 2.286 205 I HA -0.166 4.004 4.170 -0.000 0.000 0.245 205 I C 2.395 178.550 176.117 0.063 0.000 1.104 205 I CA 0.898 62.105 61.300 -0.155 0.000 1.397 205 I CB -0.299 37.572 38.000 -0.216 0.000 1.072 205 I HN -0.072 nan 8.210 nan 0.000 0.417 206 A N 1.069 123.946 122.820 0.094 0.000 1.933 206 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 206 A C 2.133 179.850 177.584 0.221 0.000 1.175 206 A CA 1.823 53.946 52.037 0.143 0.000 0.628 206 A CB -0.660 18.418 19.000 0.130 0.000 0.814 206 A HN 0.412 nan 8.150 nan 0.000 0.444 207 N N -0.279 118.541 118.700 0.199 0.000 2.188 207 N HA -0.101 4.639 4.740 -0.000 0.000 0.184 207 N C 2.029 177.599 175.510 0.100 0.000 1.018 207 N CA 1.378 54.551 53.050 0.205 0.000 0.858 207 N CB -0.288 38.258 38.487 0.098 0.000 0.989 207 N HN 0.455 nan 8.380 nan 0.000 0.426 208 S N -0.088 115.598 115.700 -0.024 0.000 2.368 208 S HA -0.032 4.438 4.470 -0.000 0.000 0.225 208 S C 1.741 176.163 174.600 -0.297 0.000 1.030 208 S CA 0.865 58.952 58.200 -0.188 0.000 0.999 208 S CB -0.203 62.820 63.200 -0.294 0.000 0.844 208 S HN 0.193 nan 8.310 nan 0.000 0.459 209 F N 0.210 120.036 119.950 -0.207 0.000 2.206 209 F HA 0.073 4.600 4.527 -0.000 0.000 0.298 209 F C 2.035 177.595 175.800 -0.400 0.000 1.090 209 F CA 0.834 58.550 58.000 -0.474 0.000 1.323 209 F CB -0.807 37.930 39.000 -0.437 0.000 1.028 209 F HN 0.231 nan 8.300 nan 0.000 0.492 210 Y N 0.357 120.702 120.300 0.075 0.000 2.165 210 Y HA -0.257 4.293 4.550 -0.000 0.000 0.286 210 Y C 2.517 178.455 175.900 0.064 0.000 1.155 210 Y CA 1.845 60.027 58.100 0.136 0.000 1.164 210 Y CB -0.790 37.732 38.460 0.104 0.000 0.978 210 Y HN 0.046 nan 8.280 nan 0.000 0.513 211 E N -0.340 119.949 120.200 0.148 0.000 2.051 211 E HA -0.164 4.186 4.350 -0.000 0.000 0.192 211 E C 2.397 179.019 176.600 0.036 0.000 0.991 211 E CA 1.248 57.681 56.400 0.055 0.000 0.799 211 E CB -0.631 29.062 29.700 -0.012 0.000 0.748 211 E HN 0.204 nan 8.360 nan 0.000 0.449 212 V N -0.220 119.660 119.914 -0.057 0.000 2.407 212 V HA -0.197 3.922 4.120 -0.000 0.000 0.248 212 V C 1.629 177.803 176.094 0.133 0.000 1.055 212 V CA 1.672 63.979 62.300 0.011 0.000 1.049 212 V CB -0.447 31.285 31.823 -0.153 0.000 0.662 212 V HN 0.296 nan 8.190 nan 0.000 0.455 213 F N 0.499 120.567 119.950 0.198 0.000 2.367 213 F HA 0.036 4.563 4.527 -0.000 0.000 0.298 213 F C 2.362 178.229 175.800 0.113 0.000 1.094 213 F CA 1.156 59.256 58.000 0.167 0.000 1.409 213 F CB -0.642 38.452 39.000 0.156 0.000 1.064 213 F HN 0.265 nan 8.300 nan 0.000 0.528 214 E N 0.079 120.435 120.200 0.260 0.000 2.051 214 E HA -0.154 4.196 4.350 -0.000 0.000 0.189 214 E C 2.145 178.760 176.600 0.026 0.000 0.979 214 E CA 0.794 57.278 56.400 0.140 0.000 0.803 214 E CB -0.069 29.699 29.700 0.112 0.000 0.761 214 E HN 0.233 nan 8.360 nan 0.000 0.451 215 K N 0.132 120.505 120.400 -0.045 0.000 2.103 215 K HA -0.068 4.252 4.320 -0.000 0.000 0.204 215 K C -0.075 176.190 176.600 -0.558 0.000 1.052 215 K CA 0.934 57.048 56.287 -0.289 0.000 0.945 215 K CB 0.173 32.473 32.500 -0.333 0.000 0.722 215 K HN 0.140 nan 8.250 nan 0.000 0.443 216 H N -0.566 118.447 119.070 -0.095 0.000 2.675 216 H HA 0.196 4.752 4.556 -0.000 0.000 0.258 216 H C -2.247 172.863 175.328 -0.364 0.000 1.271 216 H CA -1.992 53.806 56.048 -0.416 0.000 1.462 216 H CB 1.590 30.870 29.762 -0.804 0.000 1.467 216 H HN 0.091 nan 8.280 nan 0.000 0.501 217 P HA -0.194 nan 4.420 nan 0.000 0.222 217 P C 1.367 178.704 177.300 0.061 0.000 1.147 217 P CA 1.138 64.277 63.100 0.066 0.000 0.790 217 P CB 0.148 31.929 31.700 0.135 0.000 0.780 218 H N -2.761 116.275 119.070 -0.058 0.000 2.462 218 H HA 0.032 4.588 4.556 -0.000 0.000 0.292 218 H C 1.365 176.768 175.328 0.124 0.000 1.049 218 H CA 0.681 56.583 56.048 -0.244 0.000 1.334 218 H CB -1.059 28.122 29.762 -0.969 0.000 1.404 218 H HN 0.082 nan 8.280 nan 0.000 0.544 219 F N 1.785 121.651 119.950 -0.139 0.000 2.325 219 F HA -0.020 4.507 4.527 -0.000 0.000 0.299 219 F C 2.478 178.502 175.800 0.374 0.000 1.090 219 F CA 0.268 58.359 58.000 0.151 0.000 1.392 219 F CB -0.588 38.481 39.000 0.115 0.000 1.053 219 F HN 0.253 nan 8.300 nan 0.000 0.521 220 I N -0.675 120.179 120.570 0.473 0.000 2.315 220 I HA -0.199 3.971 4.170 -0.000 0.000 0.248 220 I C 2.141 178.409 176.117 0.251 0.000 1.117 220 I CA 1.825 63.220 61.300 0.159 0.000 1.404 220 I CB -0.650 37.285 38.000 -0.109 0.000 1.071 220 I HN 0.004 nan 8.210 nan 0.000 0.419 221 D N 0.449 121.036 120.400 0.311 0.000 2.117 221 D HA -0.138 4.502 4.640 -0.000 0.000 0.198 221 D C 2.156 178.723 176.300 0.445 0.000 0.982 221 D CA 1.597 55.823 54.000 0.377 0.000 0.828 221 D CB 0.190 41.216 40.800 0.378 0.000 0.967 221 D HN 0.351 nan 8.370 nan 0.000 0.464 222 V N 0.829 120.990 119.914 0.411 0.000 2.295 222 V HA -0.223 3.897 4.120 -0.000 0.000 0.246 222 V C 2.346 178.668 176.094 0.380 0.000 1.049 222 V CA 1.540 64.065 62.300 0.375 0.000 1.024 222 V CB -0.765 31.288 31.823 0.384 0.000 0.648 222 V HN 0.177 nan 8.190 nan 0.000 0.447 223 F N 0.562 120.688 119.950 0.293 0.000 2.102 223 F HA -0.169 4.358 4.527 -0.000 0.000 0.298 223 F C 2.253 178.217 175.800 0.274 0.000 1.105 223 F CA 1.762 59.953 58.000 0.317 0.000 1.239 223 F CB -0.377 38.833 39.000 0.350 0.000 0.991 223 F HN -0.063 nan 8.300 nan 0.000 0.474 224 V N 0.068 120.081 119.914 0.164 0.000 2.287 224 V HA -0.363 3.757 4.120 -0.000 0.000 0.248 224 V C 2.240 178.163 176.094 -0.285 0.000 1.053 224 V CA 2.584 64.839 62.300 -0.076 0.000 1.027 224 V CB -0.981 30.734 31.823 -0.180 0.000 0.646 224 V HN 0.400 nan 8.190 nan 0.000 0.447 225 H N -1.469 117.575 119.070 -0.044 0.000 2.457 225 H HA -0.106 4.450 4.556 -0.000 0.000 0.294 225 H C 1.843 177.104 175.328 -0.112 0.000 1.064 225 H CA 1.823 57.838 56.048 -0.055 0.000 1.330 225 H CB -0.222 29.559 29.762 0.031 0.000 1.395 225 H HN 0.523 nan 8.280 nan 0.000 0.541 226 F N 0.740 120.596 119.950 -0.157 0.000 2.128 226 F HA -0.009 4.518 4.527 -0.000 0.000 0.295 226 F C 2.441 177.969 175.800 -0.453 0.000 1.100 226 F CA 1.436 59.285 58.000 -0.251 0.000 1.260 226 F CB -0.778 38.082 39.000 -0.234 0.000 1.009 226 F HN 0.071 nan 8.300 nan 0.000 0.476 227 G N 1.180 109.282 108.800 -1.163 0.000 2.440 227 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.218 227 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.218 227 G C 1.798 175.882 174.900 -1.361 0.000 1.154 227 G CA 1.457 45.444 45.100 -1.854 0.000 0.767 227 G HN 0.503 nan 8.290 nan 0.000 0.552 228 I N 1.260 121.363 120.570 -0.779 0.000 2.252 228 I HA -0.109 4.061 4.170 -0.000 0.000 0.245 228 I C 3.266 179.221 176.117 -0.269 0.000 1.102 228 I CA 0.967 62.088 61.300 -0.298 0.000 1.385 228 I CB -0.192 37.715 38.000 -0.154 0.000 1.064 228 I HN 0.230 nan 8.210 nan 0.000 0.414 229 A N 0.174 122.812 122.820 -0.304 0.000 1.933 229 A HA -0.283 4.037 4.320 -0.000 0.000 0.218 229 A C 2.243 179.652 177.584 -0.292 0.000 1.175 229 A CA 2.022 53.926 52.037 -0.221 0.000 0.628 229 A CB -0.601 18.314 19.000 -0.142 0.000 0.814 229 A HN 0.452 nan 8.150 nan 0.000 0.444 230 Q N 0.265 119.740 119.800 -0.541 0.000 2.079 230 Q HA -0.060 4.280 4.340 -0.000 0.000 0.200 230 Q C 1.877 177.715 176.000 -0.269 0.000 0.974 230 Q CA 2.183 57.678 55.803 -0.513 0.000 0.840 230 Q CB -0.464 27.703 28.738 -0.952 0.000 0.898 230 Q HN 0.479 nan 8.270 nan 0.000 0.430 231 S N -0.236 115.312 115.700 -0.253 0.000 2.603 231 S HA 0.030 4.500 4.470 -0.000 0.000 0.229 231 S C 1.470 176.028 174.600 -0.071 0.000 0.972 231 S CA 0.664 58.801 58.200 -0.106 0.000 0.935 231 S CB -0.002 63.172 63.200 -0.044 0.000 0.769 231 S HN 0.318 nan 8.310 nan 0.000 0.536 232 S N 1.483 117.126 115.700 -0.095 0.000 2.558 232 S HA 0.032 4.502 4.470 -0.000 0.000 0.217 232 S C 1.194 175.764 174.600 -0.050 0.000 0.975 232 S CA 0.038 58.203 58.200 -0.059 0.000 0.912 232 S CB -0.125 63.040 63.200 -0.057 0.000 0.776 232 S HN 0.790 nan 8.310 nan 0.000 0.526 233 T N 0.305 114.823 114.554 -0.061 0.000 2.855 233 T HA 0.168 4.518 4.350 -0.000 0.000 0.322 233 T C 0.884 175.567 174.700 -0.029 0.000 1.088 233 T CA -0.263 61.809 62.100 -0.046 0.000 1.104 233 T CB 0.798 69.635 68.868 -0.052 0.000 0.996 233 T HN 0.164 nan 8.240 nan 0.000 0.549 234 R N 0.951 121.437 120.500 -0.023 0.000 2.119 234 R HA 0.288 4.628 4.340 -0.000 0.000 0.222 234 R C 1.101 177.395 176.300 -0.010 0.000 1.088 234 R CA 1.040 57.130 56.100 -0.016 0.000 0.984 234 R CB -0.333 29.958 30.300 -0.016 0.000 0.884 234 R HN 0.973 nan 8.270 nan 0.000 0.447 235 G N -2.467 106.327 108.800 -0.009 0.000 2.489 235 G HA2 0.479 4.439 3.960 -0.000 0.000 0.305 235 G HA3 0.479 4.439 3.960 -0.000 0.000 0.305 235 G C -1.036 173.865 174.900 0.001 0.000 1.311 235 G CA -0.415 44.684 45.100 -0.001 0.000 0.813 235 G HN 0.423 nan 8.290 nan 0.000 0.480 236 G N -1.256 107.550 108.800 0.010 0.000 2.344 236 G HA2 0.620 4.580 3.960 -0.000 0.000 0.282 236 G HA3 0.620 4.580 3.960 -0.000 0.000 0.282 236 G C 0.036 174.951 174.900 0.024 0.000 1.281 236 G CA 0.935 46.044 45.100 0.016 0.000 0.877 236 G HN 2.033 nan 8.290 nan 0.000 0.494 237 S N -0.769 114.951 115.700 0.033 0.000 2.634 237 S HA 0.377 4.847 4.470 -0.000 0.000 0.261 237 S C 1.712 176.340 174.600 0.046 0.000 1.271 237 S CA 0.620 58.843 58.200 0.038 0.000 0.985 237 S CB 1.306 64.532 63.200 0.044 0.000 0.968 237 S HN 1.264 nan 8.310 nan 0.000 0.568 238 R N -0.037 120.490 120.500 0.045 0.000 2.115 238 R HA -0.001 4.339 4.340 -0.000 0.000 0.230 238 R C 1.604 177.946 176.300 0.070 0.000 1.111 238 R CA 1.254 57.384 56.100 0.050 0.000 0.976 238 R CB -1.179 29.145 30.300 0.039 0.000 0.870 238 R HN 0.435 nan 8.270 nan 0.000 0.445 239 V N 1.876 121.837 119.914 0.077 0.000 2.427 239 V HA -0.172 3.948 4.120 -0.000 0.000 0.248 239 V C 2.126 178.305 176.094 0.141 0.000 1.051 239 V CA 1.994 64.356 62.300 0.103 0.000 1.048 239 V CB -0.445 31.432 31.823 0.090 0.000 0.666 239 V HN 0.406 nan 8.190 nan 0.000 0.456 240 E N 0.177 120.446 120.200 0.115 0.000 2.204 240 E HA -0.116 4.234 4.350 -0.000 0.000 0.194 240 E C 2.286 178.984 176.600 0.163 0.000 0.989 240 E CA 1.051 57.528 56.400 0.128 0.000 0.824 240 E CB -0.316 29.424 29.700 0.067 0.000 0.756 240 E HN 0.661 nan 8.360 nan 0.000 0.477 241 G N 1.077 109.947 108.800 0.116 0.000 2.403 241 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.216 241 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.216 241 G C 1.575 176.540 174.900 0.108 0.000 1.154 241 G CA 0.219 45.376 45.100 0.095 0.000 0.784 241 G HN 0.084 nan 8.290 nan 0.000 0.538 242 I N -0.177 120.467 120.570 0.123 0.000 2.179 242 I HA -0.104 4.066 4.170 -0.000 0.000 0.242 242 I C 2.386 178.591 176.117 0.147 0.000 1.088 242 I CA 1.048 62.418 61.300 0.117 0.000 1.357 242 I CB -0.275 37.795 38.000 0.116 0.000 1.051 242 I HN 0.197 nan 8.210 nan 0.000 0.409 243 F N 1.802 121.800 119.950 0.079 0.000 2.065 243 F HA -0.321 4.205 4.527 -0.000 0.000 0.298 243 F C 2.481 178.351 175.800 0.116 0.000 1.112 243 F CA 1.730 59.793 58.000 0.106 0.000 1.212 243 F CB -0.453 38.605 39.000 0.096 0.000 0.975 243 F HN 0.027 nan 8.300 nan 0.000 0.476 244 A N 0.317 123.227 122.820 0.149 0.000 1.940 244 A HA -0.095 4.225 4.320 -0.000 0.000 0.219 244 A C 2.465 180.061 177.584 0.020 0.000 1.176 244 A CA 1.858 53.930 52.037 0.059 0.000 0.631 244 A CB -1.850 17.213 19.000 0.105 0.000 0.814 244 A HN 0.568 nan 8.150 nan 0.000 0.446 245 G N -0.353 108.459 108.800 0.021 0.000 2.404 245 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.215 245 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.215 245 G C 1.548 176.439 174.900 -0.014 0.000 1.174 245 G CA 0.938 46.044 45.100 0.009 0.000 0.780 245 G HN 0.427 nan 8.290 nan 0.000 0.537 246 L N -0.744 120.460 121.223 -0.032 0.000 2.093 246 L HA 0.040 4.380 4.340 -0.000 0.000 0.208 246 L C 2.554 179.381 176.870 -0.071 0.000 1.085 246 L CA 0.804 55.617 54.840 -0.045 0.000 0.755 246 L CB -0.377 41.667 42.059 -0.025 0.000 0.904 246 L HN 0.241 nan 8.230 nan 0.000 0.435 247 F N -0.077 119.675 119.950 -0.330 0.000 2.186 247 F HA -0.196 4.331 4.527 -0.000 0.000 0.299 247 F C 2.428 178.215 175.800 -0.022 0.000 1.090 247 F CA 1.272 59.096 58.000 -0.292 0.000 1.307 247 F CB -0.011 38.589 39.000 -0.668 0.000 1.019 247 F HN -0.024 nan 8.300 nan 0.000 0.489 248 M N 0.337 119.929 119.600 -0.012 0.000 2.476 248 M HA -0.112 4.368 4.480 -0.000 0.000 0.262 248 M C 1.461 177.710 176.300 -0.086 0.000 1.079 248 M CA 1.053 56.335 55.300 -0.030 0.000 1.104 248 M CB -1.624 30.983 32.600 0.012 0.000 1.409 248 M HN 0.297 nan 8.290 nan 0.000 0.467 249 N N 0.029 118.673 118.700 -0.093 0.000 2.396 249 N HA -0.042 4.698 4.740 -0.000 0.000 0.180 249 N C 1.617 177.042 175.510 -0.142 0.000 1.028 249 N CA 0.882 53.878 53.050 -0.090 0.000 0.893 249 N CB 0.050 38.501 38.487 -0.060 0.000 0.967 249 N HN 0.320 nan 8.380 nan 0.000 0.440 250 A N 0.543 123.236 122.820 -0.210 0.000 2.014 250 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 250 A C 0.576 177.829 177.584 -0.550 0.000 1.163 250 A CA 0.246 52.103 52.037 -0.300 0.000 0.652 250 A CB -0.605 18.256 19.000 -0.231 0.000 0.808 250 A HN 0.441 nan 8.150 nan 0.000 0.449 251 Y N 0.969 120.825 120.300 -0.740 0.000 2.729 251 Y HA 0.275 4.825 4.550 -0.000 0.000 0.331 251 Y C 1.328 176.921 175.900 -0.512 0.000 1.208 251 Y CA 0.802 58.398 58.100 -0.841 0.000 1.521 251 Y CB -0.015 38.141 38.460 -0.507 0.000 1.233 251 Y HN 0.520 nan 8.280 nan 0.000 0.539 252 G N 3.502 111.822 108.800 -0.799 0.000 2.132 252 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.234 252 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.234 252 G C -0.007 174.660 174.900 -0.388 0.000 0.989 252 G CA -0.185 44.607 45.100 -0.513 0.000 0.676 252 G HN 1.193 nan 8.290 nan 0.000 0.522 253 A N -0.337 122.251 122.820 -0.386 0.000 2.401 253 A HA 0.765 5.085 4.320 -0.000 0.000 0.259 253 A C 1.849 179.245 177.584 -0.314 0.000 1.103 253 A CA 1.333 53.197 52.037 -0.288 0.000 0.789 253 A CB 0.449 19.320 19.000 -0.215 0.000 1.035 253 A HN 2.309 nan 8.150 nan 0.000 0.491 254 G N 0.975 109.562 108.800 -0.356 0.000 2.141 254 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.242 254 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.242 254 G C 0.072 174.483 174.900 -0.815 0.000 0.982 254 G CA 0.545 45.297 45.100 -0.580 0.000 0.662 254 G HN 1.534 nan 8.290 nan 0.000 0.527 255 Q N -1.176 118.312 119.800 -0.519 0.000 2.275 255 Q HA 0.534 4.874 4.340 -0.000 0.000 0.314 255 Q C 0.881 176.665 176.000 -0.360 0.000 0.851 255 Q CA -0.009 55.560 55.803 -0.390 0.000 1.083 255 Q CB 0.491 29.042 28.738 -0.312 0.000 1.341 255 Q HN 0.485 nan 8.270 nan 0.000 0.402 256 V N 0.415 120.049 119.914 -0.467 0.000 2.548 256 V HA -0.187 3.933 4.120 -0.000 0.000 0.249 256 V C 1.840 177.487 176.094 -0.746 0.000 1.055 256 V CA 1.742 63.589 62.300 -0.754 0.000 1.065 256 V CB 0.095 31.243 31.823 -1.126 0.000 0.681 256 V HN 0.549 nan 8.190 nan 0.000 0.462 257 M N -0.874 118.483 119.600 -0.404 0.000 2.213 257 M HA -0.096 4.384 4.480 -0.000 0.000 0.263 257 M C 1.686 178.022 176.300 0.060 0.000 1.062 257 M CA 1.822 57.072 55.300 -0.084 0.000 1.105 257 M CB -0.512 32.117 32.600 0.048 0.000 1.385 257 M HN 0.326 nan 8.290 nan 0.000 0.417 258 L N -0.693 120.516 121.223 -0.024 0.000 2.056 258 L HA -0.148 4.192 4.340 -0.000 0.000 0.207 258 L C 2.306 179.294 176.870 0.198 0.000 1.078 258 L CA 1.806 56.667 54.840 0.034 0.000 0.749 258 L CB -0.548 41.410 42.059 -0.167 0.000 0.901 258 L HN 0.163 nan 8.230 nan 0.000 0.433 259 R N -2.253 118.268 120.500 0.036 0.000 2.093 259 R HA -0.125 4.215 4.340 -0.000 0.000 0.224 259 R C 1.916 178.350 176.300 0.223 0.000 1.101 259 R CA 0.961 57.111 56.100 0.082 0.000 0.979 259 R CB -0.531 29.741 30.300 -0.046 0.000 0.877 259 R HN 0.316 nan 8.270 nan 0.000 0.441 260 W N -0.111 121.196 121.300 0.011 0.000 2.519 260 W HA 0.183 4.843 4.660 -0.000 0.000 0.266 260 W C 2.004 178.522 176.519 -0.001 0.000 1.253 260 W CA 0.965 58.295 57.345 -0.025 0.000 1.274 260 W CB -1.022 28.387 29.460 -0.085 0.000 1.114 260 W HN 0.213 nan 8.180 nan 0.000 0.596 261 G N 0.026 109.008 108.800 0.303 0.000 2.402 261 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.216 261 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.216 261 G C 1.516 176.544 174.900 0.213 0.000 1.162 261 G CA 1.341 46.605 45.100 0.273 0.000 0.777 261 G HN 0.090 nan 8.290 nan 0.000 0.539 262 V N 0.744 120.782 119.914 0.206 0.000 2.427 262 V HA -0.094 4.026 4.120 -0.000 0.000 0.248 262 V C 2.631 178.774 176.094 0.082 0.000 1.051 262 V CA 1.422 63.782 62.300 0.099 0.000 1.048 262 V CB -0.392 31.504 31.823 0.121 0.000 0.666 262 V HN 0.339 nan 8.190 nan 0.000 0.456 263 L N 1.227 122.517 121.223 0.110 0.000 2.017 263 L HA -0.072 4.268 4.340 -0.000 0.000 0.208 263 L C 2.494 179.383 176.870 0.031 0.000 1.073 263 L CA 2.373 57.254 54.840 0.068 0.000 0.745 263 L CB -0.960 41.147 42.059 0.079 0.000 0.894 263 L HN 0.206 nan 8.230 nan 0.000 0.432 264 A N -0.386 122.452 122.820 0.030 0.000 1.940 264 A HA -0.265 4.055 4.320 -0.000 0.000 0.219 264 A C 2.456 180.060 177.584 0.033 0.000 1.176 264 A CA 2.074 54.116 52.037 0.009 0.000 0.631 264 A CB -0.717 18.269 19.000 -0.024 0.000 0.814 264 A HN 0.530 nan 8.150 nan 0.000 0.446 265 K N -0.146 120.280 120.400 0.045 0.000 2.057 265 K HA -0.078 4.242 4.320 -0.000 0.000 0.206 265 K C 2.072 178.684 176.600 0.020 0.000 1.050 265 K CA 1.696 58.002 56.287 0.032 0.000 0.935 265 K CB -0.329 32.177 32.500 0.011 0.000 0.715 265 K HN 0.384 nan 8.250 nan 0.000 0.439 266 S N 1.041 116.752 115.700 0.019 0.000 2.382 266 S HA -0.114 4.356 4.470 -0.000 0.000 0.228 266 S C 1.871 176.478 174.600 0.013 0.000 1.027 266 S CA 1.442 59.650 58.200 0.013 0.000 0.991 266 S CB -0.205 63.004 63.200 0.014 0.000 0.823 266 S HN 0.439 nan 8.310 nan 0.000 0.469 267 V N -0.796 119.128 119.914 0.017 0.000 3.461 267 V HA 0.273 4.393 4.120 -0.000 0.000 0.267 267 V C 0.217 176.348 176.094 0.062 0.000 1.186 267 V CA 0.121 62.433 62.300 0.021 0.000 1.154 267 V CB -1.051 30.773 31.823 0.002 0.000 0.802 267 V HN 0.450 nan 8.190 nan 0.000 0.474 268 K N 1.579 122.015 120.400 0.060 0.000 3.393 268 K HA -0.197 4.123 4.320 -0.000 0.000 0.272 268 K C 0.025 176.700 176.600 0.124 0.000 1.004 268 K CA 0.907 57.237 56.287 0.071 0.000 0.764 268 K CB -1.986 30.552 32.500 0.062 0.000 1.373 268 K HN 0.713 nan 8.250 nan 0.000 0.458 269 N N 2.087 120.848 118.700 0.102 0.000 2.438 269 N HA -0.019 4.721 4.740 -0.000 0.000 0.267 269 N C 1.272 176.677 175.510 -0.176 0.000 1.222 269 N CA -0.031 53.072 53.050 0.088 0.000 0.930 269 N CB 0.526 39.056 38.487 0.073 0.000 1.083 269 N HN 0.164 nan 8.380 nan 0.000 0.476 270 I N 3.694 123.870 120.570 -0.656 0.000 2.236 270 I HA -0.290 3.880 4.170 -0.000 0.000 0.249 270 I C 2.010 177.960 176.117 -0.278 0.000 1.102 270 I CA 1.164 62.109 61.300 -0.592 0.000 1.365 270 I CB -0.522 36.887 38.000 -0.985 0.000 1.051 270 I HN 0.639 nan 8.210 nan 0.000 0.420 271 M N -0.674 118.791 119.600 -0.225 0.000 2.629 271 M HA -0.136 4.344 4.480 -0.000 0.000 0.257 271 M C 1.953 178.262 176.300 0.015 0.000 1.071 271 M CA 0.835 56.088 55.300 -0.079 0.000 1.077 271 M CB -1.139 31.414 32.600 -0.079 0.000 1.423 271 M HN 0.140 nan 8.290 nan 0.000 0.508 272 L N -0.420 120.809 121.223 0.010 0.000 2.217 272 L HA 0.034 4.374 4.340 -0.000 0.000 0.211 272 L C 2.324 179.241 176.870 0.078 0.000 1.107 272 L CA 1.353 56.245 54.840 0.087 0.000 0.783 272 L CB -1.710 40.399 42.059 0.083 0.000 0.919 272 L HN 0.315 nan 8.230 nan 0.000 0.442 273 G N -2.608 106.209 108.800 0.029 0.000 2.920 273 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.208 273 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.208 273 G C 0.796 175.710 174.900 0.023 0.000 1.159 273 G CA -0.244 44.861 45.100 0.010 0.000 0.784 273 G HN 0.389 nan 8.290 nan 0.000 0.535 274 H N 0.746 119.800 119.070 -0.028 0.000 2.972 274 H HA 0.192 4.748 4.556 -0.000 0.000 0.343 274 H C 1.718 177.027 175.328 -0.031 0.000 1.054 274 H CA 0.290 56.319 56.048 -0.032 0.000 1.412 274 H CB 1.312 31.056 29.762 -0.029 0.000 1.385 274 H HN 0.059 nan 8.280 nan 0.000 0.600 275 A N 3.640 126.084 122.820 -0.628 0.000 1.917 275 A HA -0.260 4.060 4.320 -0.000 0.000 0.219 275 A C 2.536 180.012 177.584 -0.181 0.000 1.182 275 A CA 2.415 54.229 52.037 -0.372 0.000 0.633 275 A CB -0.928 17.829 19.000 -0.404 0.000 0.819 275 A HN 0.817 nan 8.150 nan 0.000 0.448 276 S N -0.954 114.677 115.700 -0.115 0.000 2.453 276 S HA -0.023 4.447 4.470 -0.000 0.000 0.231 276 S C 1.625 176.267 174.600 0.070 0.000 1.005 276 S CA 1.186 59.328 58.200 -0.096 0.000 0.949 276 S CB -0.457 62.458 63.200 -0.476 0.000 0.774 276 S HN 0.252 nan 8.310 nan 0.000 0.510 277 V N 1.427 121.454 119.914 0.188 0.000 2.535 277 V HA -0.027 4.093 4.120 -0.000 0.000 0.246 277 V C 2.883 179.053 176.094 0.127 0.000 1.045 277 V CA 1.249 63.693 62.300 0.241 0.000 1.058 277 V CB -0.674 31.311 31.823 0.270 0.000 0.689 277 V HN 0.401 nan 8.190 nan 0.000 0.461 278 Q N 0.188 120.023 119.800 0.059 0.000 2.224 278 Q HA -0.064 4.276 4.340 -0.000 0.000 0.203 278 Q C 2.390 178.384 176.000 -0.008 0.000 0.970 278 Q CA 1.650 57.453 55.803 0.001 0.000 0.865 278 Q CB -0.538 28.185 28.738 -0.026 0.000 0.922 278 Q HN 0.645 nan 8.270 nan 0.000 0.445 279 A N 0.934 123.767 122.820 0.021 0.000 1.969 279 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 279 A C 1.863 179.471 177.584 0.041 0.000 1.169 279 A CA 1.297 53.355 52.037 0.034 0.000 0.635 279 A CB -0.243 18.794 19.000 0.063 0.000 0.810 279 A HN 0.374 nan 8.150 nan 0.000 0.445 280 E N -0.759 119.474 120.200 0.055 0.000 2.285 280 E HA -0.065 4.285 4.350 -0.000 0.000 0.194 280 E C 1.795 178.253 176.600 -0.236 0.000 0.997 280 E CA 0.411 56.804 56.400 -0.011 0.000 0.845 280 E CB -0.188 29.567 29.700 0.092 0.000 0.782 280 E HN 0.409 nan 8.360 nan 0.000 0.491 281 M N 1.049 120.527 119.600 -0.202 0.000 2.116 281 M HA -0.278 4.202 4.480 -0.000 0.000 0.255 281 M C 2.193 178.350 176.300 -0.239 0.000 1.075 281 M CA 1.610 56.750 55.300 -0.266 0.000 1.087 281 M CB -0.901 31.598 32.600 -0.169 0.000 1.340 281 M HN 0.190 nan 8.290 nan 0.000 0.402 282 E N 0.034 120.146 120.200 -0.148 0.000 2.085 282 E HA -0.261 4.089 4.350 -0.000 0.000 0.194 282 E C 1.808 178.342 176.600 -0.111 0.000 0.994 282 E CA 1.685 58.026 56.400 -0.099 0.000 0.801 282 E CB 0.089 29.761 29.700 -0.047 0.000 0.743 282 E HN 0.604 nan 8.360 nan 0.000 0.453 283 Q N -0.232 119.477 119.800 -0.152 0.000 2.269 283 Q HA -0.065 4.275 4.340 -0.000 0.000 0.201 283 Q C 2.273 178.060 176.000 -0.354 0.000 0.946 283 Q CA 1.153 56.883 55.803 -0.121 0.000 0.877 283 Q CB 0.074 28.885 28.738 0.123 0.000 0.963 283 Q HN 0.360 nan 8.270 nan 0.000 0.472 284 V N -2.822 116.655 119.914 -0.728 0.000 2.548 284 V HA -0.115 4.005 4.120 -0.000 0.000 0.249 284 V C 1.862 177.856 176.094 -0.167 0.000 1.055 284 V CA 1.168 63.041 62.300 -0.712 0.000 1.065 284 V CB -0.582 30.615 31.823 -1.043 0.000 0.681 284 V HN 0.152 nan 8.190 nan 0.000 0.462 285 V N 0.798 120.615 119.914 -0.163 0.000 2.427 285 V HA -0.197 3.923 4.120 -0.000 0.000 0.248 285 V C 2.760 178.890 176.094 0.061 0.000 1.051 285 V CA 2.372 64.653 62.300 -0.031 0.000 1.048 285 V CB -0.718 31.056 31.823 -0.081 0.000 0.666 285 V HN 0.617 nan 8.190 nan 0.000 0.456 286 E N -0.160 120.059 120.200 0.031 0.000 2.070 286 E HA -0.248 4.102 4.350 -0.000 0.000 0.197 286 E C 2.297 178.981 176.600 0.140 0.000 1.004 286 E CA 1.795 58.240 56.400 0.074 0.000 0.805 286 E CB -0.374 29.361 29.700 0.059 0.000 0.744 286 E HN 0.515 nan 8.360 nan 0.000 0.451 287 V N -0.085 119.922 119.914 0.156 0.000 2.358 287 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 287 V C 1.762 177.919 176.094 0.105 0.000 1.047 287 V CA 1.618 64.029 62.300 0.184 0.000 1.035 287 V CB -0.478 31.468 31.823 0.206 0.000 0.658 287 V HN 0.253 nan 8.190 nan 0.000 0.452 288 Y N 1.176 121.524 120.300 0.079 0.000 2.181 288 Y HA -0.113 4.437 4.550 -0.000 0.000 0.288 288 Y C 2.688 178.614 175.900 0.044 0.000 1.146 288 Y CA 2.377 60.505 58.100 0.047 0.000 1.164 288 Y CB -0.202 38.262 38.460 0.007 0.000 0.982 288 Y HN 0.361 nan 8.280 nan 0.000 0.515 289 E N -1.422 118.897 120.200 0.199 0.000 2.150 289 E HA -0.244 4.106 4.350 -0.000 0.000 0.193 289 E C 1.689 178.377 176.600 0.146 0.000 0.985 289 E CA 1.078 57.561 56.400 0.138 0.000 0.814 289 E CB -0.304 29.462 29.700 0.110 0.000 0.752 289 E HN 0.518 nan 8.360 nan 0.000 0.466 290 Y N 1.184 121.503 120.300 0.031 0.000 2.200 290 Y HA -0.108 4.442 4.550 -0.000 0.000 0.290 290 Y C 2.128 178.018 175.900 -0.016 0.000 1.137 290 Y CA 1.153 59.261 58.100 0.014 0.000 1.163 290 Y CB -0.469 38.004 38.460 0.021 0.000 0.988 290 Y HN -0.037 nan 8.280 nan 0.000 0.518 291 A N 0.061 122.779 122.820 -0.170 0.000 1.930 291 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 291 A C 2.119 179.596 177.584 -0.177 0.000 1.175 291 A CA 1.783 53.654 52.037 -0.277 0.000 0.627 291 A CB -0.662 18.217 19.000 -0.201 0.000 0.815 291 A HN 0.636 nan 8.150 nan 0.000 0.443 292 Q N -0.637 119.130 119.800 -0.056 0.000 2.119 292 Q HA -0.139 4.201 4.340 -0.000 0.000 0.201 292 Q C 2.213 178.191 176.000 -0.037 0.000 0.972 292 Q CA 1.609 57.404 55.803 -0.014 0.000 0.847 292 Q CB -0.136 28.625 28.738 0.039 0.000 0.903 292 Q HN 0.675 nan 8.270 nan 0.000 0.433 293 K N 0.815 121.190 120.400 -0.042 0.000 2.026 293 K HA -0.148 4.172 4.320 -0.000 0.000 0.208 293 K C 1.946 178.499 176.600 -0.077 0.000 1.048 293 K CA 1.048 57.321 56.287 -0.024 0.000 0.929 293 K CB -0.077 32.451 32.500 0.047 0.000 0.713 293 K HN 0.192 nan 8.250 nan 0.000 0.439 294 L N 0.118 121.217 121.223 -0.208 0.000 2.083 294 L HA -0.095 4.245 4.340 -0.000 0.000 0.209 294 L C 1.666 178.443 176.870 -0.157 0.000 1.083 294 L CA 0.942 55.636 54.840 -0.242 0.000 0.752 294 L CB -0.865 40.887 42.059 -0.511 0.000 0.899 294 L HN 0.614 nan 8.230 nan 0.000 0.433 295 G N -0.119 108.603 108.800 -0.129 0.000 2.556 295 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.283 295 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.283 295 G C 0.886 175.784 174.900 -0.002 0.000 1.177 295 G CA 0.083 45.157 45.100 -0.043 0.000 0.978 295 G HN 0.369 nan 8.290 nan 0.000 0.554 296 G N -0.241 108.608 108.800 0.082 0.000 2.450 296 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.220 296 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.220 296 G C 1.433 176.426 174.900 0.155 0.000 1.130 296 G CA 1.732 46.969 45.100 0.227 0.000 0.760 296 G HN 0.931 nan 8.290 nan 0.000 0.557 297 E N 0.411 120.627 120.200 0.026 0.000 2.097 297 E HA -0.155 4.195 4.350 -0.000 0.000 0.196 297 E C 2.747 179.207 176.600 -0.234 0.000 1.000 297 E CA 1.010 57.411 56.400 0.003 0.000 0.804 297 E CB -0.223 29.482 29.700 0.009 0.000 0.740 297 E HN 0.383 nan 8.360 nan 0.000 0.454 298 A N 0.490 122.956 122.820 -0.590 0.000 2.070 298 A HA -0.067 4.253 4.320 -0.000 0.000 0.220 298 A C 2.272 179.473 177.584 -0.639 0.000 1.159 298 A CA 1.377 52.818 52.037 -0.993 0.000 0.656 298 A CB -0.880 17.635 19.000 -0.808 0.000 0.800 298 A HN 0.447 nan 8.150 nan 0.000 0.453 299 G N -0.929 107.444 108.800 -0.710 0.000 2.440 299 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.218 299 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.218 299 G C 0.945 175.291 174.900 -0.924 0.000 1.154 299 G CA 1.083 45.380 45.100 -1.338 0.000 0.767 299 G HN 0.512 nan 8.290 nan 0.000 0.552 300 F N -1.090 118.721 119.950 -0.232 0.000 2.647 300 F HA 0.414 4.940 4.527 -0.000 0.000 0.300 300 F C 1.457 177.316 175.800 0.097 0.000 1.106 300 F CA -1.045 56.912 58.000 -0.072 0.000 1.313 300 F CB 0.374 39.332 39.000 -0.069 0.000 1.007 300 F HN -0.051 nan 8.300 nan 0.000 0.536 301 Y N -0.342 119.948 120.300 -0.017 0.000 2.274 301 Y HA -0.212 4.338 4.550 -0.000 0.000 0.290 301 Y C 2.133 177.958 175.900 -0.124 0.000 1.145 301 Y CA 1.407 59.475 58.100 -0.054 0.000 1.203 301 Y CB -0.683 37.716 38.460 -0.102 0.000 0.984 301 Y HN 0.196 nan 8.280 nan 0.000 0.533 302 H N -2.148 116.970 119.070 0.081 0.000 2.486 302 H HA 0.078 4.634 4.556 -0.000 0.000 0.287 302 H C 2.090 177.435 175.328 0.029 0.000 1.010 302 H CA 0.885 56.950 56.048 0.027 0.000 1.324 302 H CB -0.142 29.609 29.762 -0.018 0.000 1.446 302 H HN 0.137 nan 8.280 nan 0.000 0.537 303 I N 0.493 121.151 120.570 0.147 0.000 2.099 303 I HA -0.191 3.979 4.170 -0.000 0.000 0.239 303 I C 0.256 176.436 176.117 0.105 0.000 1.066 303 I CA 1.045 62.416 61.300 0.119 0.000 1.324 303 I CB -0.225 37.880 38.000 0.174 0.000 1.037 303 I HN 0.021 nan 8.210 nan 0.000 0.401 304 L N 1.643 122.945 121.223 0.131 0.000 2.331 304 L HA 0.156 4.496 4.340 -0.000 0.000 0.278 304 L C 0.337 177.238 176.870 0.053 0.000 1.106 304 L CA -0.053 54.852 54.840 0.108 0.000 0.824 304 L CB -0.159 41.981 42.059 0.136 0.000 1.142 304 L HN 0.156 nan 8.230 nan 0.000 0.443 305 N N 2.960 121.686 118.700 0.043 0.000 3.027 305 N HA -0.038 4.702 4.740 -0.000 0.000 0.309 305 N C -0.266 175.202 175.510 -0.069 0.000 1.222 305 N CA 0.040 53.086 53.050 -0.008 0.000 1.187 305 N CB -0.200 38.299 38.487 0.020 0.000 1.458 305 N HN 0.583 nan 8.380 nan 0.000 0.535 306 N N 1.820 120.429 118.700 -0.153 0.000 2.483 306 N HA 0.036 4.776 4.740 -0.000 0.000 0.264 306 N C -1.514 173.830 175.510 -0.278 0.000 1.197 306 N CA -1.186 51.688 53.050 -0.293 0.000 0.927 306 N CB 1.399 39.502 38.487 -0.640 0.000 1.065 306 N HN 0.103 nan 8.380 nan 0.000 0.461 307 P HA -0.072 nan 4.420 nan 0.000 0.218 307 P C 0.482 177.705 177.300 -0.128 0.000 1.148 307 P CA 1.540 64.559 63.100 -0.136 0.000 0.822 307 P CB 0.301 31.944 31.700 -0.096 0.000 0.784 308 K N -0.645 119.650 120.400 -0.176 0.000 2.504 308 K HA 0.101 4.421 4.320 -0.000 0.000 0.195 308 K C 1.934 178.582 176.600 0.081 0.000 1.036 308 K CA 0.645 56.922 56.287 -0.015 0.000 0.984 308 K CB -0.422 32.141 32.500 0.106 0.000 0.788 308 K HN 0.029 nan 8.250 nan 0.000 0.488 309 A N 0.943 123.698 122.820 -0.109 0.000 1.978 309 A HA -0.192 4.128 4.320 -0.000 0.000 0.220 309 A C 2.032 179.582 177.584 -0.057 0.000 1.170 309 A CA 1.877 53.800 52.037 -0.191 0.000 0.636 309 A CB -0.462 18.108 19.000 -0.718 0.000 0.810 309 A HN 0.218 nan 8.150 nan 0.000 0.448 310 S N 0.015 115.704 115.700 -0.018 0.000 2.399 310 S HA -0.084 4.386 4.470 -0.000 0.000 0.231 310 S C 1.651 176.298 174.600 0.078 0.000 1.022 310 S CA 1.363 59.586 58.200 0.038 0.000 0.983 310 S CB -0.442 62.760 63.200 0.002 0.000 0.803 310 S HN 0.547 nan 8.310 nan 0.000 0.480 311 L N 0.746 122.037 121.223 0.113 0.000 2.265 311 L HA 0.000 4.340 4.340 -0.000 0.000 0.215 311 L C 1.634 178.636 176.870 0.219 0.000 1.117 311 L CA 0.798 55.716 54.840 0.130 0.000 0.782 311 L CB -0.498 41.629 42.059 0.113 0.000 0.914 311 L HN 0.279 nan 8.230 nan 0.000 0.441 312 L N -1.212 120.161 121.223 0.251 0.000 2.591 312 L HA 0.060 4.400 4.340 -0.000 0.000 0.228 312 L C 1.307 178.256 176.870 0.132 0.000 1.133 312 L CA -0.200 54.758 54.840 0.195 0.000 0.880 312 L CB -0.072 42.086 42.059 0.165 0.000 1.033 312 L HN 0.071 nan 8.230 nan 0.000 0.450 313 S N 0.056 115.836 115.700 0.133 0.000 2.549 313 S HA 0.215 4.684 4.470 -0.000 0.000 0.279 313 S C 0.900 175.578 174.600 0.129 0.000 1.321 313 S CA -0.385 57.874 58.200 0.099 0.000 1.054 313 S CB 0.739 63.973 63.200 0.057 0.000 0.899 313 S HN 0.258 nan 8.310 nan 0.000 0.497 314 L N 4.065 125.402 121.223 0.191 0.000 2.664 314 L HA 0.100 4.439 4.340 -0.000 0.000 0.233 314 L C 2.177 179.218 176.870 0.284 0.000 1.113 314 L CA 0.103 55.194 54.840 0.419 0.000 0.896 314 L CB -0.352 42.012 42.059 0.509 0.000 1.163 314 L HN 0.637 nan 8.230 nan 0.000 0.497 315 T N 0.252 114.868 114.554 0.103 0.000 2.849 315 T HA -0.241 4.109 4.350 -0.000 0.000 0.270 315 T C 1.739 176.395 174.700 -0.074 0.000 1.066 315 T CA 1.609 63.733 62.100 0.040 0.000 1.130 315 T CB -0.198 68.683 68.868 0.021 0.000 0.864 315 T HN 0.547 nan 8.240 nan 0.000 0.481 316 Q N 0.475 120.114 119.800 -0.268 0.000 2.508 316 Q HA -0.024 4.316 4.340 -0.000 0.000 0.214 316 Q C -0.263 175.388 176.000 -0.582 0.000 0.979 316 Q CA 0.848 56.359 55.803 -0.487 0.000 0.911 316 Q CB -0.525 27.809 28.738 -0.673 0.000 0.969 316 Q HN 0.474 nan 8.270 nan 0.000 0.504 317 F N 1.765 121.767 119.950 0.087 0.000 2.363 317 F HA 0.369 4.896 4.527 -0.000 0.000 0.366 317 F C -1.802 174.048 175.800 0.083 0.000 1.083 317 F CA -3.075 54.988 58.000 0.105 0.000 1.176 317 F CB 1.232 40.350 39.000 0.196 0.000 1.432 317 F HN -0.134 nan 8.300 nan 0.000 0.482 318 P HA -0.249 nan 4.420 nan 0.000 0.216 318 P C 1.304 178.593 177.300 -0.017 0.000 1.153 318 P CA 1.957 65.013 63.100 -0.073 0.000 0.858 318 P CB 0.189 31.725 31.700 -0.273 0.000 0.789 319 H N -1.395 117.807 119.070 0.221 0.000 2.299 319 H HA -0.062 4.494 4.556 -0.000 0.000 0.302 319 H C 2.122 177.591 175.328 0.235 0.000 1.078 319 H CA 1.032 57.199 56.048 0.200 0.000 1.323 319 H CB -1.367 28.517 29.762 0.202 0.000 1.381 319 H HN 0.114 nan 8.280 nan 0.000 0.498 320 F N 1.949 122.057 119.950 0.263 0.000 2.134 320 F HA -0.180 4.347 4.527 -0.000 0.000 0.299 320 F C 2.532 178.456 175.800 0.206 0.000 1.097 320 F CA 1.154 59.274 58.000 0.200 0.000 1.264 320 F CB -0.274 38.823 39.000 0.161 0.000 1.001 320 F HN -0.066 nan 8.300 nan 0.000 0.479 321 S N -0.388 115.425 115.700 0.188 0.000 2.382 321 S HA -0.186 4.284 4.470 -0.000 0.000 0.228 321 S C 2.216 176.861 174.600 0.076 0.000 1.027 321 S CA 1.437 59.694 58.200 0.096 0.000 0.991 321 S CB -0.478 62.836 63.200 0.189 0.000 0.823 321 S HN 0.450 nan 8.310 nan 0.000 0.469 322 S N 0.714 116.486 115.700 0.120 0.000 2.355 322 S HA -0.074 4.396 4.470 -0.000 0.000 0.222 322 S C 2.021 176.706 174.600 0.142 0.000 1.031 322 S CA 1.140 59.444 58.200 0.173 0.000 0.993 322 S CB -0.529 62.775 63.200 0.173 0.000 0.859 322 S HN 0.424 nan 8.310 nan 0.000 0.453 323 V N 1.723 121.660 119.914 0.040 0.000 2.427 323 V HA -0.097 4.022 4.120 -0.000 0.000 0.248 323 V C 2.000 178.031 176.094 -0.105 0.000 1.051 323 V CA 1.604 63.883 62.300 -0.035 0.000 1.048 323 V CB -0.441 31.371 31.823 -0.019 0.000 0.666 323 V HN 0.356 nan 8.190 nan 0.000 0.456 324 V N 0.018 119.818 119.914 -0.190 0.000 2.343 324 V HA -0.203 3.917 4.120 -0.000 0.000 0.247 324 V C 2.500 178.567 176.094 -0.045 0.000 1.051 324 V CA 2.298 64.486 62.300 -0.188 0.000 1.036 324 V CB -0.481 31.127 31.823 -0.358 0.000 0.654 324 V HN 0.522 nan 8.190 nan 0.000 0.451 325 L N 0.119 121.387 121.223 0.075 0.000 2.141 325 L HA -0.063 4.277 4.340 -0.000 0.000 0.209 325 L C 2.427 179.338 176.870 0.067 0.000 1.094 325 L CA 1.965 56.921 54.840 0.194 0.000 0.763 325 L CB -1.151 41.138 42.059 0.383 0.000 0.908 325 L HN 0.474 nan 8.230 nan 0.000 0.437 326 G N -0.146 108.593 108.800 -0.101 0.000 2.414 326 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.215 326 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.215 326 G C 1.327 175.998 174.900 -0.382 0.000 1.188 326 G CA 0.943 45.694 45.100 -0.581 0.000 0.783 326 G HN 0.400 nan 8.290 nan 0.000 0.537 327 N N 0.998 119.556 118.700 -0.238 0.000 2.149 327 N HA -0.048 4.692 4.740 -0.000 0.000 0.188 327 N C 2.314 177.653 175.510 -0.285 0.000 1.019 327 N CA 1.742 54.672 53.050 -0.201 0.000 0.857 327 N CB -0.314 38.092 38.487 -0.136 0.000 0.997 327 N HN 0.255 nan 8.380 nan 0.000 0.426 328 A N -0.172 122.410 122.820 -0.398 0.000 1.969 328 A HA 0.119 4.439 4.320 -0.000 0.000 0.218 328 A C 2.258 179.555 177.584 -0.479 0.000 1.169 328 A CA 1.670 53.306 52.037 -0.669 0.000 0.635 328 A CB -0.953 17.312 19.000 -1.224 0.000 0.810 328 A HN 0.450 nan 8.150 nan 0.000 0.445 329 A N -0.636 121.988 122.820 -0.326 0.000 1.930 329 A HA 0.261 4.580 4.320 -0.000 0.000 0.215 329 A C 2.351 179.815 177.584 -0.200 0.000 1.176 329 A CA 1.529 53.441 52.037 -0.209 0.000 0.632 329 A CB -1.182 17.732 19.000 -0.144 0.000 0.819 329 A HN 0.654 nan 8.150 nan 0.000 0.445 330 G N -0.536 108.124 108.800 -0.233 0.000 2.422 330 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.218 330 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.218 330 G C 1.150 175.954 174.900 -0.159 0.000 1.140 330 G CA 0.920 45.910 45.100 -0.183 0.000 0.775 330 G HN 0.344 nan 8.290 nan 0.000 0.545 331 L N 0.790 121.903 121.223 -0.184 0.000 2.599 331 L HA 0.308 4.648 4.340 -0.000 0.000 0.230 331 L C 2.002 178.783 176.870 -0.148 0.000 1.141 331 L CA 0.451 55.193 54.840 -0.163 0.000 0.877 331 L CB -0.560 41.389 42.059 -0.183 0.000 1.009 331 L HN 0.371 nan 8.230 nan 0.000 0.447 332 G N 0.622 109.330 108.800 -0.153 0.000 2.273 332 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.280 332 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.280 332 G C 0.901 175.730 174.900 -0.117 0.000 1.047 332 G CA 0.758 45.789 45.100 -0.115 0.000 0.869 332 G HN 0.561 nan 8.290 nan 0.000 0.502 333 I N -2.745 117.707 120.570 -0.197 0.000 3.941 333 I HA 0.477 4.647 4.170 -0.000 0.000 0.321 333 I C 1.579 177.610 176.117 -0.144 0.000 1.284 333 I CA 0.254 61.446 61.300 -0.180 0.000 1.226 333 I CB -0.086 37.787 38.000 -0.212 0.000 1.045 333 I HN 0.426 nan 8.210 nan 0.000 0.420 334 M N 0.946 120.419 119.600 -0.212 0.000 2.513 334 M HA 0.805 5.285 4.480 -0.000 0.000 0.250 334 M C 0.496 176.853 176.300 0.095 0.000 1.145 334 M CA -0.121 55.165 55.300 -0.023 0.000 0.948 334 M CB 0.329 32.872 32.600 -0.096 0.000 1.405 334 M HN 0.107 nan 8.290 nan 0.000 0.546 335 G N 1.190 110.109 108.800 0.199 0.000 3.307 335 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.686 335 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.686 335 G C -0.744 174.241 174.900 0.142 0.000 0.983 335 G CA -0.523 44.669 45.100 0.154 0.000 0.804 335 G HN 0.856 nan 8.290 nan 0.000 0.531 336 E N 1.648 121.929 120.200 0.135 0.000 2.028 336 E HA 0.191 4.541 4.350 -0.000 0.000 0.275 336 E C -0.229 176.476 176.600 0.175 0.000 1.171 336 E CA -0.655 55.822 56.400 0.128 0.000 1.186 336 E CB 0.077 29.822 29.700 0.075 0.000 1.256 336 E HN 0.479 nan 8.360 nan 0.000 0.474 337 Y N 1.900 122.265 120.300 0.109 0.000 2.436 337 Y HA 0.066 4.616 4.550 -0.000 0.000 0.336 337 Y C 0.895 176.847 175.900 0.087 0.000 1.049 337 Y CA 0.048 58.226 58.100 0.130 0.000 1.294 337 Y CB 0.482 39.101 38.460 0.266 0.000 1.179 337 Y HN 0.178 nan 8.280 nan 0.000 0.520 338 R N 3.956 124.226 120.500 -0.383 0.000 2.391 338 R HA 0.122 4.462 4.340 -0.000 0.000 0.225 338 R C 0.523 176.534 176.300 -0.481 0.000 1.079 338 R CA 0.348 56.244 56.100 -0.340 0.000 1.147 338 R CB -0.250 29.925 30.300 -0.207 0.000 1.103 338 R HN 0.809 nan 8.270 nan 0.000 0.499 339 G N 0.341 108.653 108.800 -0.812 0.000 2.353 339 G HA2 0.223 4.183 3.960 -0.000 0.000 0.284 339 G HA3 0.223 4.183 3.960 -0.000 0.000 0.284 339 G C -0.437 174.382 174.900 -0.135 0.000 1.172 339 G CA -0.183 44.638 45.100 -0.465 0.000 0.854 339 G HN -0.017 nan 8.290 nan 0.000 0.485 340 T N 4.334 118.824 114.554 -0.106 0.000 2.797 340 T HA 0.535 4.885 4.350 -0.000 0.000 0.279 340 T C -2.251 172.392 174.700 -0.094 0.000 0.991 340 T CA -0.920 61.109 62.100 -0.118 0.000 0.979 340 T CB 2.038 70.838 68.868 -0.113 0.000 0.943 340 T HN 0.450 nan 8.240 nan 0.000 0.444 341 P HA 0.337 nan 4.420 nan 0.000 0.281 341 P C 0.450 177.710 177.300 -0.066 0.000 1.252 341 P CA -0.524 62.516 63.100 -0.101 0.000 0.778 341 P CB 1.411 32.977 31.700 -0.223 0.000 0.895 342 R N 1.486 121.977 120.500 -0.015 0.000 2.115 342 R HA -0.009 4.331 4.340 -0.000 0.000 0.226 342 R C 0.941 177.243 176.300 0.004 0.000 1.100 342 R CA 0.758 56.847 56.100 -0.018 0.000 0.980 342 R CB 0.026 30.309 30.300 -0.028 0.000 0.875 342 R HN 0.494 nan 8.270 nan 0.000 0.445 343 N N 0.874 119.600 118.700 0.043 0.000 2.511 343 N HA -0.017 4.723 4.740 -0.000 0.000 0.249 343 N C 0.134 175.696 175.510 0.086 0.000 0.971 343 N CA 0.017 53.122 53.050 0.091 0.000 0.938 343 N CB 1.850 40.452 38.487 0.192 0.000 1.131 343 N HN -0.031 nan 8.380 nan 0.000 0.505 344 Q N 2.481 122.315 119.800 0.055 0.000 2.079 344 Q HA -0.059 4.281 4.340 -0.000 0.000 0.200 344 Q C 0.677 176.748 176.000 0.118 0.000 0.974 344 Q CA 1.718 57.559 55.803 0.063 0.000 0.840 344 Q CB 0.186 28.937 28.738 0.022 0.000 0.898 344 Q HN 0.589 nan 8.270 nan 0.000 0.430 345 D N -0.294 120.151 120.400 0.076 0.000 2.117 345 D HA -0.165 4.475 4.640 -0.000 0.000 0.197 345 D C 1.843 178.160 176.300 0.028 0.000 0.987 345 D CA 1.030 55.059 54.000 0.048 0.000 0.829 345 D CB -0.015 40.797 40.800 0.020 0.000 0.961 345 D HN 0.300 nan 8.370 nan 0.000 0.460 346 L N -0.066 121.173 121.223 0.026 0.000 2.109 346 L HA -0.174 4.166 4.340 -0.000 0.000 0.207 346 L C 2.496 179.396 176.870 0.049 0.000 1.086 346 L CA 0.731 55.561 54.840 -0.016 0.000 0.760 346 L CB -0.295 41.760 42.059 -0.007 0.000 0.910 346 L HN 0.046 nan 8.230 nan 0.000 0.437 347 Y N 0.796 121.088 120.300 -0.013 0.000 2.114 347 Y HA -0.296 4.254 4.550 -0.000 0.000 0.284 347 Y C 2.303 178.196 175.900 -0.011 0.000 1.143 347 Y CA 1.872 59.968 58.100 -0.008 0.000 1.135 347 Y CB -0.147 38.317 38.460 0.006 0.000 0.980 347 Y HN 0.216 nan 8.280 nan 0.000 0.499 348 D N 0.327 120.794 120.400 0.112 0.000 2.144 348 D HA -0.181 4.459 4.640 -0.000 0.000 0.199 348 D C 2.231 178.500 176.300 -0.052 0.000 0.984 348 D CA 1.457 55.466 54.000 0.015 0.000 0.834 348 D CB -0.484 40.372 40.800 0.093 0.000 0.955 348 D HN 0.523 nan 8.370 nan 0.000 0.465 349 A N 1.028 123.828 122.820 -0.033 0.000 1.930 349 A HA 0.041 4.361 4.320 -0.000 0.000 0.217 349 A C 2.304 179.866 177.584 -0.036 0.000 1.175 349 A CA 1.860 53.878 52.037 -0.031 0.000 0.627 349 A CB -0.452 18.523 19.000 -0.043 0.000 0.815 349 A HN 0.235 nan 8.150 nan 0.000 0.443 350 A N -0.481 122.291 122.820 -0.080 0.000 1.929 350 A HA -0.065 4.255 4.320 -0.000 0.000 0.216 350 A C 2.135 179.650 177.584 -0.116 0.000 1.176 350 A CA 1.642 53.632 52.037 -0.078 0.000 0.628 350 A CB -0.360 18.575 19.000 -0.108 0.000 0.816 350 A HN 0.441 nan 8.150 nan 0.000 0.444 351 K N -0.047 120.203 120.400 -0.249 0.000 2.057 351 K HA -0.094 4.226 4.320 -0.000 0.000 0.207 351 K C 2.172 178.686 176.600 -0.143 0.000 1.049 351 K CA 1.203 57.321 56.287 -0.282 0.000 0.931 351 K CB -0.294 31.945 32.500 -0.435 0.000 0.714 351 K HN 0.367 nan 8.250 nan 0.000 0.440 352 A N 0.333 123.102 122.820 -0.085 0.000 1.877 352 A HA -0.205 4.115 4.320 -0.000 0.000 0.216 352 A C 2.076 179.655 177.584 -0.009 0.000 1.186 352 A CA 1.390 53.405 52.037 -0.036 0.000 0.620 352 A CB -0.876 18.120 19.000 -0.007 0.000 0.822 352 A HN 0.530 nan 8.150 nan 0.000 0.443 353 Y N 0.510 120.759 120.300 -0.085 0.000 2.242 353 Y HA -0.027 4.523 4.550 -0.000 0.000 0.291 353 Y C 2.610 178.464 175.900 -0.078 0.000 1.137 353 Y CA 1.096 59.154 58.100 -0.069 0.000 1.181 353 Y CB -0.381 38.044 38.460 -0.059 0.000 0.989 353 Y HN 0.304 nan 8.280 nan 0.000 0.527 354 A N -0.027 122.757 122.820 -0.060 0.000 1.969 354 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 354 A C 2.044 179.523 177.584 -0.175 0.000 1.169 354 A CA 1.773 53.731 52.037 -0.132 0.000 0.635 354 A CB -0.598 18.336 19.000 -0.109 0.000 0.810 354 A HN 0.609 nan 8.150 nan 0.000 0.445 355 E N -0.563 119.546 120.200 -0.152 0.000 2.150 355 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 355 E C 2.164 178.673 176.600 -0.152 0.000 0.985 355 E CA 1.077 57.397 56.400 -0.133 0.000 0.814 355 E CB -0.100 29.539 29.700 -0.102 0.000 0.752 355 E HN 0.714 nan 8.360 nan 0.000 0.466 356 Q N 0.050 119.728 119.800 -0.204 0.000 2.245 356 Q HA -0.036 4.304 4.340 -0.000 0.000 0.201 356 Q C 2.142 177.975 176.000 -0.278 0.000 0.955 356 Q CA 0.494 56.161 55.803 -0.227 0.000 0.870 356 Q CB 0.178 28.768 28.738 -0.247 0.000 0.945 356 Q HN 0.304 nan 8.270 nan 0.000 0.461 357 L N 0.917 121.927 121.223 -0.354 0.000 2.093 357 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 357 L C 1.896 178.661 176.870 -0.176 0.000 1.085 357 L CA 1.207 55.867 54.840 -0.300 0.000 0.755 357 L CB -0.180 41.702 42.059 -0.297 0.000 0.904 357 L HN 0.178 nan 8.230 nan 0.000 0.435 358 K N -1.097 119.213 120.400 -0.150 0.000 2.522 358 K HA -0.015 4.305 4.320 -0.000 0.000 0.194 358 K C 1.135 177.681 176.600 -0.090 0.000 1.026 358 K CA 0.564 56.787 56.287 -0.107 0.000 1.119 358 K CB 0.325 32.767 32.500 -0.097 0.000 0.856 358 K HN 0.091 nan 8.250 nan 0.000 0.513 359 E N 0.159 120.300 120.200 -0.099 0.000 2.391 359 E HA 0.148 4.498 4.350 -0.000 0.000 0.206 359 E C 0.105 176.663 176.600 -0.070 0.000 0.851 359 E CA 0.082 56.436 56.400 -0.077 0.000 1.059 359 E CB 0.405 30.059 29.700 -0.078 0.000 1.065 359 E HN 0.274 nan 8.360 nan 0.000 0.512 360 N N -0.141 118.508 118.700 -0.085 0.000 2.452 360 N HA 0.478 5.218 4.740 -0.000 0.000 0.296 360 N C -0.010 175.463 175.510 -0.062 0.000 1.304 360 N CA 0.731 53.739 53.050 -0.070 0.000 0.956 360 N CB 0.445 38.883 38.487 -0.080 0.000 1.106 360 N HN 0.085 nan 8.380 nan 0.000 0.555 361 G N -0.297 108.471 108.800 -0.053 0.000 2.344 361 G HA2 0.075 4.035 3.960 -0.000 0.000 0.252 361 G HA3 0.075 4.035 3.960 -0.000 0.000 0.252 361 G C -1.189 173.685 174.900 -0.043 0.000 1.415 361 G CA -0.734 44.335 45.100 -0.050 0.000 1.224 361 G HN 0.309 nan 8.290 nan 0.000 0.616 362 V N 3.685 123.575 119.914 -0.040 0.000 2.539 362 V HA 0.548 4.668 4.120 -0.000 0.000 0.292 362 V C 0.943 176.987 176.094 -0.083 0.000 1.045 362 V CA -1.260 61.020 62.300 -0.033 0.000 0.945 362 V CB 1.715 33.536 31.823 -0.002 0.000 0.993 362 V HN 0.590 nan 8.190 nan 0.000 0.464 363 I N 3.435 123.922 120.570 -0.138 0.000 2.471 363 I HA 0.162 4.332 4.170 -0.000 0.000 0.286 363 I C 0.358 176.215 176.117 -0.434 0.000 1.079 363 I CA 0.182 61.262 61.300 -0.367 0.000 1.398 363 I CB 0.049 37.679 38.000 -0.617 0.000 1.403 363 I HN 0.631 nan 8.210 nan 0.000 0.530 364 N N 5.963 124.459 118.700 -0.341 0.000 2.500 364 N HA 0.147 4.887 4.740 -0.000 0.000 0.236 364 N C 0.355 175.728 175.510 -0.228 0.000 1.022 364 N CA -0.237 52.700 53.050 -0.188 0.000 0.935 364 N CB 0.294 38.729 38.487 -0.087 0.000 1.147 364 N HN 0.287 nan 8.380 nan 0.000 0.512 365 Y N 0.613 120.911 120.300 -0.003 0.000 2.509 365 Y HA -0.106 4.444 4.550 -0.000 0.000 0.293 365 Y C 2.364 178.263 175.900 -0.003 0.000 1.133 365 Y CA 0.763 58.861 58.100 -0.003 0.000 1.283 365 Y CB -0.003 38.455 38.460 -0.003 0.000 1.001 365 Y HN 0.572 nan 8.280 nan 0.000 0.555 366 S N -1.267 114.501 115.700 0.113 0.000 2.453 366 S HA -0.112 4.358 4.470 -0.000 0.000 0.231 366 S C 1.883 176.503 174.600 0.034 0.000 1.005 366 S CA 1.006 59.246 58.200 0.066 0.000 0.949 366 S CB -0.977 62.253 63.200 0.049 0.000 0.774 366 S HN 0.213 nan 8.310 nan 0.000 0.510 367 V N 1.525 121.446 119.914 0.012 0.000 2.358 367 V HA 0.041 4.161 4.120 -0.000 0.000 0.246 367 V C 1.208 177.304 176.094 0.003 0.000 1.047 367 V CA 0.908 63.206 62.300 -0.004 0.000 1.035 367 V CB -0.994 30.812 31.823 -0.027 0.000 0.658 367 V HN 0.377 nan 8.190 nan 0.000 0.452 368 L N 0.798 122.027 121.223 0.010 0.000 2.439 368 L HA 0.141 4.481 4.340 -0.000 0.000 0.269 368 L C 0.287 177.175 176.870 0.030 0.000 1.179 368 L CA 0.437 55.289 54.840 0.019 0.000 0.828 368 L CB -0.179 41.899 42.059 0.032 0.000 1.106 368 L HN 0.134 nan 8.230 nan 0.000 0.467 369 D N 2.481 122.894 120.400 0.022 0.000 3.032 369 D HA 0.233 4.873 4.640 -0.000 0.000 0.241 369 D C -0.369 175.945 176.300 0.024 0.000 1.196 369 D CA 0.054 54.066 54.000 0.020 0.000 0.927 369 D CB -0.298 40.510 40.800 0.013 0.000 1.129 369 D HN 0.250 nan 8.370 nan 0.000 0.458 370 L N 0.411 121.655 121.223 0.035 0.000 2.416 370 L HA 0.168 4.508 4.340 -0.000 0.000 0.272 370 L C 1.468 178.351 176.870 0.022 0.000 1.161 370 L CA 0.067 54.928 54.840 0.035 0.000 0.845 370 L CB 0.861 42.953 42.059 0.055 0.000 1.119 370 L HN 0.158 nan 8.230 nan 0.000 0.464 371 T N 0.963 115.526 114.554 0.015 0.000 3.244 371 T HA 0.213 4.563 4.350 -0.000 0.000 0.186 371 T C 0.483 175.185 174.700 0.003 0.000 0.768 371 T CA 0.147 62.252 62.100 0.008 0.000 2.211 371 T CB -0.006 68.866 68.868 0.006 0.000 2.114 371 T HN 0.607 nan 8.240 nan 0.000 0.420 372 A N 1.935 124.755 122.820 0.000 0.000 2.376 372 A HA 0.418 4.738 4.320 -0.000 0.000 0.298 372 A C -0.101 177.478 177.584 -0.009 0.000 1.271 372 A CA -0.235 51.799 52.037 -0.005 0.000 0.926 372 A CB -0.570 18.427 19.000 -0.005 0.000 1.141 372 A HN 0.549 nan 8.150 nan 0.000 0.539 373 E N 1.715 121.905 120.200 -0.018 0.000 2.194 373 E HA 0.236 4.586 4.350 -0.000 0.000 0.284 373 E C 0.248 176.823 176.600 -0.041 0.000 1.035 373 E CA -0.017 56.364 56.400 -0.032 0.000 0.836 373 E CB 0.559 30.230 29.700 -0.049 0.000 1.070 373 E HN 0.739 nan 8.360 nan 0.000 0.401 374 E N 4.157 124.334 120.200 -0.039 0.000 2.758 374 E HA 0.147 4.497 4.350 -0.000 0.000 0.215 374 E C -0.195 176.378 176.600 -0.045 0.000 0.985 374 E CA -0.112 56.265 56.400 -0.038 0.000 1.102 374 E CB 0.484 30.170 29.700 -0.023 0.000 1.042 374 E HN 0.554 nan 8.360 nan 0.000 0.480 375 L N 0.000 121.184 121.223 -0.065 0.000 2.949 375 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 375 L CA 0.000 54.797 54.840 -0.072 0.000 0.813 375 L CB 0.000 42.008 42.059 -0.085 0.000 0.961 375 L HN 0.000 nan 8.230 nan 0.000 0.502