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 1ec7_1_B DATA FIRST_RESID 5 DATA SEQUENCE FTTPVVTEMQ VIPVAGHDSM LMNLSGAHAP FFTRNIVIIK DNSGHTGVGE DATA SEQUENCE IPGGEKIRKT LEDAIPLVVG KTLGEYKNVL TLVRNTFADR DXXGRGLQTF DATA SEQUENCE DLRTTIHVVT GIEAAMLDLL GQHLGVNVAS LLGDGQQRSE VEMLGYLFFV DATA SEQUENCE GNRKATPLPY QSQPDDSCDW YRLRHEEAMT PDAVVRLAEA AYEKYGFNDF DATA SEQUENCE KLKGGVLAGE EEAESIVALA QRFPQARITL DPNGAWSLNE AIKIGKYLKG DATA SEQUENCE SLAYAEDPCG AEQGFSGREV MAEFRRATGL PTATNMIATD WRQMGHTLSL DATA SEQUENCE QSVDIPLADP HFWTMQGSVR VAQMCHEFGL TWGSHSNNHF DISLAMFTHV DATA SEQUENCE AAAAPGKITA IDTHWIWQEG NQRLTKEPFE IKGGLVQVPE KPGLGVEIDM DATA SEQUENCE DQVMKAHELY QKHGLGARDD AMGMQYLIPG WTFDNKRPCM VR 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 5 F HA 0.000 nan 4.527 nan 0.000 0.279 5 F C 0.000 175.828 175.800 0.047 0.000 0.967 5 F CA 0.000 58.031 58.000 0.051 0.000 1.383 5 F CB 0.000 39.028 39.000 0.047 0.000 1.145 6 T N -0.085 114.579 114.554 0.183 0.000 2.909 6 T HA 0.757 5.123 4.350 0.026 0.000 0.299 6 T C -0.154 174.560 174.700 0.025 0.000 1.073 6 T CA -0.916 61.237 62.100 0.089 0.000 0.999 6 T CB 1.405 70.290 68.868 0.028 0.000 1.098 6 T HN 0.486 nan 8.240 nan 0.000 0.477 7 T N 1.671 116.187 114.554 -0.062 0.000 2.875 7 T HA 0.745 5.111 4.350 0.026 0.000 0.284 7 T C -2.737 171.822 174.700 -0.234 0.000 0.995 7 T CA -1.707 60.231 62.100 -0.269 0.000 1.060 7 T CB 0.860 69.629 68.868 -0.165 0.000 0.967 7 T HN 0.336 nan 8.240 nan 0.000 0.476 8 P HA 0.395 nan 4.420 nan 0.000 0.274 8 P C -0.721 176.510 177.300 -0.115 0.000 1.237 8 P CA -0.738 62.248 63.100 -0.190 0.000 0.793 8 P CB 0.718 32.299 31.700 -0.198 0.000 0.977 9 V N 2.749 122.618 119.914 -0.075 0.000 2.513 9 V HA 0.243 4.379 4.120 0.026 0.000 0.299 9 V C -0.325 175.751 176.094 -0.030 0.000 1.035 9 V CA -0.972 61.303 62.300 -0.042 0.000 0.889 9 V CB 1.764 33.568 31.823 -0.030 0.000 0.988 9 V HN 0.216 nan 8.190 nan 0.000 0.440 10 V N 6.946 126.853 119.914 -0.013 0.000 2.540 10 V HA 0.112 4.248 4.120 0.026 0.000 0.297 10 V C 1.603 177.695 176.094 -0.004 0.000 1.024 10 V CA 1.180 63.479 62.300 -0.003 0.000 1.105 10 V CB 0.747 32.578 31.823 0.013 0.000 0.938 10 V HN 1.152 nan 8.190 nan 0.000 0.482 11 T N 1.633 116.184 114.554 -0.005 0.000 3.004 11 T HA 0.184 4.549 4.350 0.026 0.000 0.243 11 T C 0.372 175.071 174.700 -0.001 0.000 1.020 11 T CA 0.348 62.445 62.100 -0.005 0.000 1.145 11 T CB 0.224 69.086 68.868 -0.009 0.000 0.876 11 T HN 0.793 nan 8.240 nan 0.000 0.449 12 E N 0.302 120.502 120.200 -0.000 0.000 2.413 12 E HA 0.645 5.010 4.350 0.026 0.000 0.277 12 E C -1.276 175.324 176.600 0.000 0.000 0.958 12 E CA -1.304 55.095 56.400 -0.001 0.000 0.779 12 E CB 2.206 31.903 29.700 -0.006 0.000 1.278 12 E HN 0.393 nan 8.360 nan 0.000 0.456 13 M N 1.567 121.166 119.600 -0.002 0.000 2.413 13 M HA 0.317 4.813 4.480 0.026 0.000 0.287 13 M C -2.296 173.996 176.300 -0.014 0.000 1.186 13 M CA -0.187 55.111 55.300 -0.003 0.000 0.927 13 M CB 2.594 35.200 32.600 0.009 0.000 1.715 13 M HN 0.788 nan 8.290 nan 0.000 0.478 14 Q N 2.442 122.227 119.800 -0.025 0.000 2.482 14 Q HA 0.723 5.078 4.340 0.026 0.000 0.286 14 Q C -2.095 173.873 176.000 -0.053 0.000 1.007 14 Q CA -1.084 54.694 55.803 -0.042 0.000 0.801 14 Q CB 2.760 31.464 28.738 -0.056 0.000 1.455 14 Q HN 0.681 nan 8.270 nan 0.000 0.398 15 V N 2.571 122.444 119.914 -0.068 0.000 2.513 15 V HA 0.688 4.824 4.120 0.026 0.000 0.299 15 V C -1.280 174.733 176.094 -0.135 0.000 1.035 15 V CA -0.713 61.538 62.300 -0.083 0.000 0.889 15 V CB 1.319 33.102 31.823 -0.068 0.000 0.988 15 V HN 0.799 nan 8.190 nan 0.000 0.440 16 I N 8.532 129.005 120.570 -0.162 0.000 2.439 16 I HA 0.432 4.618 4.170 0.026 0.000 0.283 16 I C -2.507 173.460 176.117 -0.248 0.000 1.023 16 I CA -2.012 59.138 61.300 -0.250 0.000 1.100 16 I CB 2.417 40.247 38.000 -0.284 0.000 1.238 16 I HN 0.495 nan 8.210 nan 0.000 0.445 17 P HA 0.182 nan 4.420 nan 0.000 0.276 17 P C -0.613 176.405 177.300 -0.470 0.000 1.230 17 P CA -0.052 62.731 63.100 -0.530 0.000 0.776 17 P CB 1.284 32.402 31.700 -0.969 0.000 0.888 18 V N -0.297 119.374 119.914 -0.404 0.000 3.167 18 V HA 1.007 5.142 4.120 0.026 0.000 0.310 18 V C -1.308 174.765 176.094 -0.033 0.000 1.207 18 V CA -1.369 60.825 62.300 -0.175 0.000 1.059 18 V CB 1.702 33.422 31.823 -0.173 0.000 1.079 18 V HN 0.725 nan 8.190 nan 0.000 0.446 19 A N -0.118 122.706 122.820 0.006 0.000 2.606 19 A HA 1.042 5.378 4.320 0.026 0.000 0.293 19 A C -0.223 177.290 177.584 -0.119 0.000 1.082 19 A CA -0.102 51.876 52.037 -0.098 0.000 0.685 19 A CB 1.444 20.424 19.000 -0.034 0.000 1.284 19 A HN 2.298 nan 8.150 nan 0.000 0.408 20 G N -0.759 107.725 108.800 -0.527 0.000 3.022 20 G HA2 0.626 4.601 3.960 0.026 0.000 0.284 20 G HA3 0.626 4.601 3.960 0.026 0.000 0.284 20 G C -1.465 173.352 174.900 -0.138 0.000 1.375 20 G CA -0.620 44.346 45.100 -0.222 0.000 0.902 20 G HN 0.837 nan 8.290 nan 0.000 0.538 21 H N -0.598 118.671 119.070 0.333 0.000 2.463 21 H HA 0.646 5.218 4.556 0.026 0.000 0.332 21 H C -0.835 174.657 175.328 0.274 0.000 1.127 21 H CA -0.209 55.981 56.048 0.237 0.000 1.238 21 H CB 2.051 31.884 29.762 0.119 0.000 1.478 21 H HN 0.421 nan 8.280 nan 0.000 0.499 22 D N -0.088 120.447 120.400 0.225 0.000 2.523 22 D HA 0.367 5.022 4.640 0.026 0.000 0.236 22 D C -0.419 175.953 176.300 0.119 0.000 1.094 22 D CA -0.575 53.496 54.000 0.120 0.000 0.942 22 D CB 1.825 42.657 40.800 0.053 0.000 1.447 22 D HN 0.451 nan 8.370 nan 0.000 0.479 23 S N 0.489 116.184 115.700 -0.008 0.000 2.645 23 S HA 0.215 4.701 4.470 0.026 0.000 0.266 23 S C 0.736 175.240 174.600 -0.161 0.000 1.258 23 S CA -0.568 57.592 58.200 -0.067 0.000 0.990 23 S CB 0.590 63.676 63.200 -0.189 0.000 0.967 23 S HN 0.554 nan 8.310 nan 0.000 0.556 24 M N 2.541 121.940 119.600 -0.337 0.000 3.742 24 M HA 0.217 4.712 4.480 0.026 0.000 0.197 24 M C -1.200 174.827 176.300 -0.454 0.000 1.417 24 M CA -0.135 54.880 55.300 -0.474 0.000 1.653 24 M CB -0.944 31.166 32.600 -0.817 0.000 1.079 24 M HN 0.442 nan 8.290 nan 0.000 0.558 25 L N 2.997 123.799 121.223 -0.702 0.000 2.513 25 L HA 0.112 4.467 4.340 0.026 0.000 0.272 25 L C 0.113 176.631 176.870 -0.586 0.000 1.187 25 L CA 0.010 54.233 54.840 -1.028 0.000 0.895 25 L CB 0.104 40.773 42.059 -2.317 0.000 1.147 25 L HN 0.440 nan 8.230 nan 0.000 0.483 26 M N 3.961 123.452 119.600 -0.181 0.000 2.277 26 M HA 0.379 4.875 4.480 0.026 0.000 0.350 26 M C -0.203 176.188 176.300 0.150 0.000 1.180 26 M CA -0.304 54.991 55.300 -0.008 0.000 1.103 26 M CB 1.027 33.650 32.600 0.038 0.000 1.577 26 M HN 0.746 nan 8.290 nan 0.000 0.459 27 N N 0.240 119.032 118.700 0.154 0.000 3.106 27 N HA 0.375 5.130 4.740 0.026 0.000 0.253 27 N C -0.097 175.557 175.510 0.240 0.000 1.506 27 N CA -0.923 52.263 53.050 0.227 0.000 0.876 27 N CB 1.038 39.718 38.487 0.321 0.000 1.452 27 N HN 0.331 nan 8.380 nan 0.000 0.542 28 L N -0.042 121.345 121.223 0.274 0.000 2.187 28 L HA 0.113 4.468 4.340 0.026 0.000 0.213 28 L C 1.463 178.681 176.870 0.579 0.000 1.100 28 L CA 1.746 56.809 54.840 0.371 0.000 0.765 28 L CB -0.650 41.605 42.059 0.327 0.000 0.904 28 L HN 0.754 nan 8.230 nan 0.000 0.437 29 S N -0.818 115.139 115.700 0.429 0.000 2.562 29 S HA 0.411 4.897 4.470 0.026 0.000 0.221 29 S C 0.867 175.689 174.600 0.369 0.000 0.975 29 S CA 0.463 58.875 58.200 0.353 0.000 0.918 29 S CB -0.059 63.266 63.200 0.208 0.000 0.772 29 S HN 0.833 nan 8.310 nan 0.000 0.531 30 G N 0.631 109.534 108.800 0.171 0.000 2.204 30 G HA2 0.337 4.312 3.960 0.026 0.000 0.153 30 G HA3 0.337 4.312 3.960 0.026 0.000 0.153 30 G C -1.259 173.560 174.900 -0.136 0.000 1.295 30 G CA -0.330 44.603 45.100 -0.277 0.000 1.257 30 G HN 0.687 nan 8.290 nan 0.000 0.495 31 A N -0.336 122.407 122.820 -0.129 0.000 2.371 31 A HA 0.802 5.138 4.320 0.026 0.000 0.311 31 A C -0.358 177.277 177.584 0.084 0.000 1.068 31 A CA -0.374 51.632 52.037 -0.051 0.000 0.744 31 A CB 0.621 19.554 19.000 -0.111 0.000 1.239 31 A HN 0.836 nan 8.150 nan 0.000 0.435 32 H N 1.122 120.123 119.070 -0.115 0.000 2.848 32 H HA 0.308 4.880 4.556 0.025 0.000 0.341 32 H C 1.035 176.387 175.328 0.041 0.000 1.060 32 H CA 0.247 56.231 56.048 -0.106 0.000 1.444 32 H CB 1.056 30.684 29.762 -0.223 0.000 1.446 32 H HN 0.868 nan 8.280 nan 0.000 0.583 33 A N 4.986 127.858 122.820 0.088 0.000 2.386 33 A HA 0.076 4.412 4.320 0.026 0.000 0.246 33 A C -1.209 176.254 177.584 -0.201 0.000 1.089 33 A CA -1.274 50.748 52.037 -0.025 0.000 0.790 33 A CB 0.021 18.983 19.000 -0.063 0.000 1.042 33 A HN 0.564 nan 8.150 nan 0.000 0.497 34 P HA -0.063 nan 4.420 nan 0.000 0.219 34 P C -0.247 176.568 177.300 -0.809 0.000 1.146 34 P CA 1.315 63.747 63.100 -1.113 0.000 0.808 34 P CB -0.057 30.678 31.700 -1.609 0.000 0.779 35 F N -0.321 119.482 119.950 -0.245 0.000 2.520 35 F HA 0.451 4.993 4.527 0.025 0.000 0.322 35 F C 0.336 176.094 175.800 -0.070 0.000 1.103 35 F CA -1.571 56.306 58.000 -0.205 0.000 0.926 35 F CB 0.977 39.773 39.000 -0.340 0.000 1.154 35 F HN -0.249 nan 8.300 nan 0.000 0.453 36 F N -0.320 119.628 119.950 -0.003 0.000 2.507 36 F HA 0.923 5.465 4.527 0.026 0.000 0.327 36 F C -0.326 175.487 175.800 0.021 0.000 1.068 36 F CA -1.099 56.856 58.000 -0.074 0.000 0.965 36 F CB 1.122 40.016 39.000 -0.176 0.000 1.192 36 F HN 0.470 nan 8.300 nan 0.000 0.476 37 T N 0.671 115.255 114.554 0.051 0.000 2.912 37 T HA 0.844 5.209 4.350 0.026 0.000 0.288 37 T C -0.606 174.150 174.700 0.093 0.000 1.030 37 T CA -1.079 61.047 62.100 0.043 0.000 1.020 37 T CB 2.118 71.106 68.868 0.201 0.000 1.056 37 T HN 0.756 nan 8.240 nan 0.000 0.480 38 R N 1.178 121.722 120.500 0.073 0.000 2.764 38 R HA 0.518 4.874 4.340 0.026 0.000 0.270 38 R C -1.213 175.083 176.300 -0.006 0.000 1.014 38 R CA -0.871 55.290 56.100 0.101 0.000 0.904 38 R CB 1.601 32.067 30.300 0.277 0.000 1.236 38 R HN 0.690 nan 8.270 nan 0.000 0.466 39 N N 1.279 119.981 118.700 0.003 0.000 2.342 39 N HA 0.423 5.178 4.740 0.026 0.000 0.293 39 N C -0.704 174.797 175.510 -0.016 0.000 1.026 39 N CA -0.503 52.519 53.050 -0.047 0.000 0.857 39 N CB 1.872 40.337 38.487 -0.037 0.000 1.256 39 N HN 0.299 nan 8.380 nan 0.000 0.484 40 I N 2.466 122.999 120.570 -0.061 0.000 2.378 40 I HA 0.368 4.553 4.170 0.026 0.000 0.291 40 I C 0.096 176.183 176.117 -0.050 0.000 0.992 40 I CA -0.797 60.474 61.300 -0.048 0.000 1.154 40 I CB 1.485 39.432 38.000 -0.088 0.000 1.315 40 I HN 0.047 nan 8.210 nan 0.000 0.448 41 V N 7.266 127.168 119.914 -0.020 0.000 2.483 41 V HA 0.563 4.698 4.120 0.026 0.000 0.295 41 V C 0.070 176.152 176.094 -0.020 0.000 1.035 41 V CA -0.556 61.734 62.300 -0.016 0.000 0.896 41 V CB 2.347 34.178 31.823 0.013 0.000 0.986 41 V HN 0.454 nan 8.190 nan 0.000 0.447 42 I N 5.500 126.054 120.570 -0.026 0.000 2.534 42 I HA 0.560 4.746 4.170 0.026 0.000 0.288 42 I C -0.965 175.144 176.117 -0.012 0.000 1.077 42 I CA -0.309 60.977 61.300 -0.023 0.000 1.051 42 I CB 2.042 40.019 38.000 -0.037 0.000 1.234 42 I HN 0.425 nan 8.210 nan 0.000 0.425 43 I N 5.683 126.251 120.570 -0.003 0.000 2.608 43 I HA 0.463 4.649 4.170 0.026 0.000 0.295 43 I C -0.654 175.468 176.117 0.010 0.000 1.049 43 I CA -0.664 60.639 61.300 0.005 0.000 1.063 43 I CB 2.388 40.396 38.000 0.013 0.000 1.248 43 I HN 0.466 nan 8.210 nan 0.000 0.424 44 K N 3.280 123.686 120.400 0.011 0.000 2.375 44 K HA 0.538 4.873 4.320 0.026 0.000 0.249 44 K C -1.591 175.017 176.600 0.013 0.000 0.942 44 K CA -0.955 55.343 56.287 0.019 0.000 0.806 44 K CB 2.200 34.708 32.500 0.013 0.000 1.227 44 K HN 0.613 nan 8.250 nan 0.000 0.430 45 D N -0.263 120.146 120.400 0.016 0.000 2.374 45 D HA 0.054 4.709 4.640 0.026 0.000 0.239 45 D C 0.322 176.597 176.300 -0.042 0.000 0.991 45 D CA -0.826 53.164 54.000 -0.016 0.000 0.960 45 D CB 0.711 41.494 40.800 -0.029 0.000 1.284 45 D HN 0.473 nan 8.370 nan 0.000 0.512 46 N N -0.170 118.495 118.700 -0.058 0.000 2.627 46 N HA -0.143 4.612 4.740 0.026 0.000 0.196 46 N C 0.433 175.883 175.510 -0.101 0.000 1.268 46 N CA 0.534 53.546 53.050 -0.063 0.000 0.904 46 N CB -0.474 37.982 38.487 -0.052 0.000 1.016 46 N HN 0.355 nan 8.380 nan 0.000 0.448 47 S N -2.247 113.352 115.700 -0.168 0.000 2.557 47 S HA 0.357 4.843 4.470 0.026 0.000 0.223 47 S C 1.156 175.574 174.600 -0.303 0.000 0.969 47 S CA 0.001 58.026 58.200 -0.292 0.000 0.927 47 S CB -0.589 62.344 63.200 -0.445 0.000 0.806 47 S HN 0.490 nan 8.310 nan 0.000 0.489 48 G N 1.161 109.895 108.800 -0.110 0.000 2.198 48 G HA2 -0.219 3.756 3.960 0.026 0.000 0.257 48 G HA3 -0.219 3.756 3.960 0.026 0.000 0.257 48 G C -0.210 174.816 174.900 0.210 0.000 1.042 48 G CA 0.186 45.301 45.100 0.025 0.000 0.791 48 G HN 0.762 nan 8.290 nan 0.000 0.502 49 H N -0.679 118.389 119.070 -0.003 0.000 2.621 49 H HA 0.658 5.230 4.556 0.026 0.000 0.360 49 H C -0.346 174.977 175.328 -0.008 0.000 1.163 49 H CA -0.513 55.534 56.048 -0.002 0.000 1.194 49 H CB 2.001 31.766 29.762 0.005 0.000 1.649 49 H HN 0.178 nan 8.280 nan 0.000 0.532 50 T N 1.291 115.904 114.554 0.098 0.000 2.863 50 T HA 0.487 4.853 4.350 0.026 0.000 0.285 50 T C 0.027 174.734 174.700 0.012 0.000 1.009 50 T CA -0.854 61.268 62.100 0.038 0.000 0.989 50 T CB 1.769 70.644 68.868 0.012 0.000 1.004 50 T HN 0.757 nan 8.240 nan 0.000 0.455 51 G N 0.650 109.453 108.800 0.005 0.000 2.563 51 G HA2 0.772 4.747 3.960 0.026 0.000 0.302 51 G HA3 0.772 4.747 3.960 0.026 0.000 0.302 51 G C -0.931 173.962 174.900 -0.012 0.000 1.301 51 G CA -0.795 44.299 45.100 -0.010 0.000 0.965 51 G HN 0.934 nan 8.290 nan 0.000 0.480 52 V N -1.698 118.205 119.914 -0.017 0.000 3.159 52 V HA 1.062 5.197 4.120 0.026 0.000 0.308 52 V C 0.046 176.137 176.094 -0.005 0.000 1.190 52 V CA -0.343 61.948 62.300 -0.015 0.000 1.037 52 V CB 1.619 33.426 31.823 -0.026 0.000 1.060 52 V HN 1.638 nan 8.190 nan 0.000 0.437 53 G N 0.454 109.259 108.800 0.010 0.000 2.690 53 G HA2 0.691 4.667 3.960 0.026 0.000 0.293 53 G HA3 0.691 4.667 3.960 0.026 0.000 0.293 53 G C -1.851 173.084 174.900 0.059 0.000 1.399 53 G CA -0.438 44.685 45.100 0.038 0.000 0.890 53 G HN 1.159 nan 8.290 nan 0.000 0.485 54 E N -0.122 120.146 120.200 0.113 0.000 2.275 54 E HA 0.618 4.983 4.350 0.026 0.000 0.270 54 E C -0.961 175.776 176.600 0.228 0.000 0.882 54 E CA -0.797 55.691 56.400 0.148 0.000 0.758 54 E CB 2.017 31.820 29.700 0.173 0.000 1.195 54 E HN 0.684 nan 8.360 nan 0.000 0.419 55 I N -0.402 120.270 120.570 0.171 0.000 3.174 55 I HA 0.661 4.846 4.170 0.026 0.000 0.313 55 I C -2.711 173.431 176.117 0.041 0.000 1.155 55 I CA -3.161 58.240 61.300 0.168 0.000 0.977 55 I CB 1.971 40.089 38.000 0.196 0.000 1.248 55 I HN 0.258 nan 8.210 nan 0.000 0.453 56 P HA 0.099 nan 4.420 nan 0.000 0.266 56 P C -0.054 177.212 177.300 -0.057 0.000 1.193 56 P CA 0.238 63.266 63.100 -0.119 0.000 0.770 56 P CB 0.264 31.781 31.700 -0.305 0.000 0.836 57 G N 0.942 109.739 108.800 -0.005 0.000 2.539 57 G HA2 0.553 4.528 3.960 0.026 0.000 0.258 57 G HA3 0.553 4.528 3.960 0.026 0.000 0.258 57 G C -0.175 174.752 174.900 0.045 0.000 1.202 57 G CA -0.098 45.019 45.100 0.028 0.000 0.851 57 G HN 0.769 nan 8.290 nan 0.000 0.556 58 G N -0.047 108.800 108.800 0.078 0.000 2.322 58 G HA2 0.275 4.250 3.960 0.026 0.000 0.289 58 G HA3 0.275 4.250 3.960 0.026 0.000 0.289 58 G C 0.101 175.049 174.900 0.079 0.000 1.687 58 G CA 0.367 45.520 45.100 0.088 0.000 0.944 58 G HN 0.720 nan 8.290 nan 0.000 0.718 59 E N 0.989 121.245 120.200 0.093 0.000 2.077 59 E HA -0.070 4.296 4.350 0.026 0.000 0.193 59 E C 2.714 179.334 176.600 0.033 0.000 0.989 59 E CA 2.984 59.427 56.400 0.072 0.000 0.800 59 E CB -0.085 29.658 29.700 0.073 0.000 0.746 59 E HN 0.928 nan 8.360 nan 0.000 0.452 60 K N 0.907 121.327 120.400 0.034 0.000 2.009 60 K HA -0.121 4.214 4.320 0.026 0.000 0.210 60 K C 2.297 178.894 176.600 -0.005 0.000 1.049 60 K CA 1.808 58.104 56.287 0.016 0.000 0.929 60 K CB -1.244 31.274 32.500 0.030 0.000 0.714 60 K HN 0.308 nan 8.250 nan 0.000 0.440 61 I N 0.024 120.604 120.570 0.017 0.000 2.179 61 I HA -0.272 3.913 4.170 0.026 0.000 0.242 61 I C 2.970 179.074 176.117 -0.022 0.000 1.088 61 I CA 1.616 62.923 61.300 0.011 0.000 1.357 61 I CB -0.190 37.831 38.000 0.035 0.000 1.051 61 I HN 0.403 nan 8.210 nan 0.000 0.409 62 R N 1.358 121.847 120.500 -0.018 0.000 2.091 62 R HA -0.271 4.084 4.340 0.026 0.000 0.238 62 R C 2.313 178.584 176.300 -0.048 0.000 1.136 62 R CA 2.067 58.144 56.100 -0.038 0.000 0.959 62 R CB -0.167 30.112 30.300 -0.035 0.000 0.856 62 R HN 0.104 nan 8.270 nan 0.000 0.437 63 K N 0.124 120.499 120.400 -0.043 0.000 2.025 63 K HA -0.058 4.277 4.320 0.026 0.000 0.207 63 K C 1.848 178.377 176.600 -0.118 0.000 1.049 63 K CA 2.420 58.674 56.287 -0.055 0.000 0.933 63 K CB -0.650 31.829 32.500 -0.035 0.000 0.714 63 K HN 0.182 nan 8.250 nan 0.000 0.438 64 T N 1.580 116.029 114.554 -0.176 0.000 2.720 64 T HA -0.111 4.254 4.350 0.026 0.000 0.268 64 T C 1.847 176.332 174.700 -0.358 0.000 1.037 64 T CA 1.559 63.431 62.100 -0.380 0.000 1.144 64 T CB -0.301 68.336 68.868 -0.386 0.000 0.864 64 T HN 0.116 nan 8.240 nan 0.000 0.444 65 L N 0.619 121.733 121.223 -0.182 0.000 2.042 65 L HA -0.145 4.211 4.340 0.026 0.000 0.210 65 L C 2.871 179.693 176.870 -0.080 0.000 1.076 65 L CA 1.505 56.282 54.840 -0.106 0.000 0.749 65 L CB -0.437 41.591 42.059 -0.052 0.000 0.893 65 L HN 0.352 nan 8.230 nan 0.000 0.432 66 E N 0.054 120.207 120.200 -0.079 0.000 2.058 66 E HA -0.263 4.102 4.350 0.026 0.000 0.194 66 E C 1.659 178.245 176.600 -0.024 0.000 0.997 66 E CA 1.693 58.067 56.400 -0.044 0.000 0.801 66 E CB 0.083 29.761 29.700 -0.037 0.000 0.746 66 E HN 0.466 nan 8.360 nan 0.000 0.450 67 D N 0.075 120.441 120.400 -0.055 0.000 2.178 67 D HA -0.153 4.503 4.640 0.026 0.000 0.201 67 D C 1.687 178.071 176.300 0.139 0.000 0.980 67 D CA 1.232 55.249 54.000 0.027 0.000 0.842 67 D CB -0.287 40.513 40.800 0.000 0.000 0.948 67 D HN 0.281 nan 8.370 nan 0.000 0.472 68 A N 0.651 123.510 122.820 0.065 0.000 2.066 68 A HA -0.057 4.279 4.320 0.026 0.000 0.218 68 A C 2.273 179.939 177.584 0.138 0.000 1.157 68 A CA 0.271 52.438 52.037 0.215 0.000 0.670 68 A CB -0.583 18.525 19.000 0.181 0.000 0.804 68 A HN 0.184 nan 8.150 nan 0.000 0.453 69 I N 0.553 121.167 120.570 0.074 0.000 2.147 69 I HA -0.287 3.898 4.170 0.026 0.000 0.245 69 I C -0.493 175.658 176.117 0.058 0.000 1.059 69 I CA 2.043 63.374 61.300 0.053 0.000 1.320 69 I CB -1.495 36.522 38.000 0.028 0.000 1.021 69 I HN 0.265 nan 8.210 nan 0.000 0.415 70 P HA -0.117 nan 4.420 nan 0.000 0.222 70 P C 1.832 179.165 177.300 0.056 0.000 1.147 70 P CA 1.355 64.487 63.100 0.053 0.000 0.790 70 P CB -0.098 31.634 31.700 0.054 0.000 0.780 71 L N -1.488 119.783 121.223 0.079 0.000 2.313 71 L HA -0.038 4.317 4.340 0.026 0.000 0.214 71 L C 2.132 179.039 176.870 0.062 0.000 1.119 71 L CA 0.874 55.757 54.840 0.071 0.000 0.809 71 L CB -0.375 41.746 42.059 0.104 0.000 0.933 71 L HN -0.110 nan 8.230 nan 0.000 0.449 72 V N -1.587 118.366 119.914 0.064 0.000 2.672 72 V HA 0.035 4.171 4.120 0.026 0.000 0.242 72 V C 1.195 177.314 176.094 0.041 0.000 1.059 72 V CA 0.044 62.378 62.300 0.057 0.000 1.081 72 V CB 0.497 32.358 31.823 0.062 0.000 0.752 72 V HN -0.044 nan 8.190 nan 0.000 0.472 73 V N 1.869 121.804 119.914 0.034 0.000 2.673 73 V HA 0.408 4.544 4.120 0.026 0.000 0.303 73 V C 1.510 177.615 176.094 0.018 0.000 1.046 73 V CA 1.453 63.767 62.300 0.023 0.000 1.126 73 V CB 0.002 31.836 31.823 0.018 0.000 0.934 73 V HN 0.769 nan 8.190 nan 0.000 0.487 74 G N 3.395 112.202 108.800 0.011 0.000 2.159 74 G HA2 -0.203 3.772 3.960 0.026 0.000 0.256 74 G HA3 -0.203 3.772 3.960 0.026 0.000 0.256 74 G C 0.203 175.107 174.900 0.008 0.000 0.977 74 G CA 0.063 45.167 45.100 0.006 0.000 0.652 74 G HN 0.563 nan 8.290 nan 0.000 0.531 75 K N 0.882 121.291 120.400 0.014 0.000 2.095 75 K HA 0.574 4.910 4.320 0.026 0.000 0.252 75 K C 0.864 177.472 176.600 0.013 0.000 0.977 75 K CA 0.198 56.496 56.287 0.018 0.000 0.900 75 K CB 1.336 33.855 32.500 0.032 0.000 1.060 75 K HN 0.406 nan 8.250 nan 0.000 0.449 76 T N -1.629 112.933 114.554 0.013 0.000 2.874 76 T HA 0.239 4.604 4.350 0.026 0.000 0.281 76 T C 1.766 176.483 174.700 0.028 0.000 0.994 76 T CA -0.750 61.350 62.100 0.000 0.000 1.015 76 T CB 0.470 69.332 68.868 -0.010 0.000 1.028 76 T HN 0.450 nan 8.240 nan 0.000 0.523 77 L N 1.526 122.751 121.223 0.004 0.000 2.081 77 L HA -0.002 4.354 4.340 0.026 0.000 0.212 77 L C 3.008 179.979 176.870 0.168 0.000 1.080 77 L CA 1.765 56.630 54.840 0.042 0.000 0.754 77 L CB -1.330 40.705 42.059 -0.041 0.000 0.893 77 L HN 0.992 nan 8.230 nan 0.000 0.433 78 G N -0.148 108.726 108.800 0.124 0.000 2.479 78 G HA2 -0.210 3.765 3.960 0.026 0.000 0.220 78 G HA3 -0.210 3.765 3.960 0.026 0.000 0.220 78 G C 1.286 176.272 174.900 0.142 0.000 1.115 78 G CA 0.360 45.559 45.100 0.165 0.000 0.757 78 G HN 0.505 nan 8.290 nan 0.000 0.560 79 E N -0.063 120.201 120.200 0.106 0.000 2.489 79 E HA 0.031 4.396 4.350 0.026 0.000 0.193 79 E C 1.696 178.316 176.600 0.034 0.000 1.057 79 E CA -0.151 56.272 56.400 0.039 0.000 0.866 79 E CB -0.146 29.574 29.700 0.032 0.000 0.916 79 E HN 0.789 nan 8.360 nan 0.000 0.500 80 Y N 1.420 121.728 120.300 0.014 0.000 2.139 80 Y HA -0.267 4.298 4.550 0.026 0.000 0.282 80 Y C 1.737 177.653 175.900 0.027 0.000 1.179 80 Y CA 1.321 59.434 58.100 0.021 0.000 1.161 80 Y CB -0.391 38.082 38.460 0.023 0.000 0.970 80 Y HN -0.187 nan 8.280 nan 0.000 0.511 81 K N 0.215 120.158 120.400 -0.761 0.000 2.097 81 K HA -0.132 4.203 4.320 0.026 0.000 0.205 81 K C 1.799 178.278 176.600 -0.200 0.000 1.050 81 K CA 1.323 57.291 56.287 -0.532 0.000 0.938 81 K CB -0.195 31.960 32.500 -0.575 0.000 0.718 81 K HN 0.368 nan 8.250 nan 0.000 0.442 82 N N 0.522 119.131 118.700 -0.150 0.000 2.188 82 N HA -0.114 4.641 4.740 0.026 0.000 0.184 82 N C 1.820 177.313 175.510 -0.029 0.000 1.018 82 N CA 0.837 53.845 53.050 -0.071 0.000 0.858 82 N CB -0.278 38.178 38.487 -0.052 0.000 0.989 82 N HN -0.059 nan 8.380 nan 0.000 0.426 83 V N 1.829 121.738 119.914 -0.008 0.000 2.295 83 V HA -0.178 3.958 4.120 0.026 0.000 0.246 83 V C 2.368 178.490 176.094 0.047 0.000 1.049 83 V CA 1.239 63.560 62.300 0.034 0.000 1.024 83 V CB -0.554 31.311 31.823 0.069 0.000 0.648 83 V HN 0.212 nan 8.190 nan 0.000 0.447 84 L N -0.473 120.777 121.223 0.044 0.000 2.083 84 L HA -0.172 4.183 4.340 0.026 0.000 0.209 84 L C 2.587 179.488 176.870 0.052 0.000 1.083 84 L CA 1.913 56.792 54.840 0.067 0.000 0.752 84 L CB -1.058 41.046 42.059 0.075 0.000 0.899 84 L HN 0.328 nan 8.230 nan 0.000 0.433 85 T N 0.175 114.739 114.554 0.016 0.000 2.777 85 T HA -0.151 4.214 4.350 0.026 0.000 0.266 85 T C 1.840 176.546 174.700 0.010 0.000 1.040 85 T CA 1.206 63.313 62.100 0.012 0.000 1.141 85 T CB -0.205 68.656 68.868 -0.011 0.000 0.868 85 T HN 0.139 nan 8.240 nan 0.000 0.444 86 L N 1.558 122.783 121.223 0.003 0.000 2.012 86 L HA -0.077 4.279 4.340 0.026 0.000 0.210 86 L C 2.401 179.262 176.870 -0.015 0.000 1.073 86 L CA 1.624 56.456 54.840 -0.014 0.000 0.748 86 L CB -0.865 41.189 42.059 -0.009 0.000 0.891 86 L HN 0.069 nan 8.230 nan 0.000 0.431 87 V N 0.185 120.132 119.914 0.054 0.000 2.255 87 V HA -0.348 3.788 4.120 0.026 0.000 0.247 87 V C 2.784 178.972 176.094 0.156 0.000 1.051 87 V CA 2.341 64.732 62.300 0.152 0.000 1.018 87 V CB -0.848 31.105 31.823 0.217 0.000 0.641 87 V HN 0.564 nan 8.190 nan 0.000 0.445 88 R N -0.005 120.569 120.500 0.124 0.000 2.127 88 R HA -0.193 4.162 4.340 0.026 0.000 0.238 88 R C 2.133 178.468 176.300 0.058 0.000 1.134 88 R CA 1.862 58.032 56.100 0.116 0.000 0.975 88 R CB -0.201 30.152 30.300 0.089 0.000 0.865 88 R HN 0.574 nan 8.270 nan 0.000 0.447 89 N N -0.490 118.207 118.700 -0.005 0.000 2.173 89 N HA -0.074 4.681 4.740 0.026 0.000 0.184 89 N C 1.584 177.014 175.510 -0.134 0.000 1.025 89 N CA 1.798 54.819 53.050 -0.047 0.000 0.852 89 N CB -0.637 37.819 38.487 -0.051 0.000 0.998 89 N HN 0.145 nan 8.380 nan 0.000 0.427 90 T N 0.443 114.833 114.554 -0.275 0.000 2.778 90 T HA -0.119 4.246 4.350 0.026 0.000 0.269 90 T C 0.750 175.007 174.700 -0.739 0.000 1.050 90 T CA 1.218 62.955 62.100 -0.605 0.000 1.137 90 T CB -0.235 68.085 68.868 -0.914 0.000 0.860 90 T HN 0.223 nan 8.240 nan 0.000 0.468 91 F N -0.349 119.614 119.950 0.023 0.000 2.735 91 F HA 0.626 5.168 4.527 0.025 0.000 0.308 91 F C 1.739 177.553 175.800 0.022 0.000 1.112 91 F CA -0.977 57.038 58.000 0.025 0.000 1.235 91 F CB -0.422 38.597 39.000 0.032 0.000 1.027 91 F HN 0.019 nan 8.300 nan 0.000 0.528 92 A N 0.639 123.527 122.820 0.113 0.000 2.024 92 A HA -0.189 4.147 4.320 0.026 0.000 0.220 92 A C 2.071 179.702 177.584 0.078 0.000 1.164 92 A CA 2.256 54.345 52.037 0.087 0.000 0.643 92 A CB -1.360 17.667 19.000 0.046 0.000 0.806 92 A HN 0.472 nan 8.150 nan 0.000 0.451 93 D N -0.010 120.436 120.400 0.077 0.000 2.133 93 D HA -0.248 4.407 4.640 0.026 0.000 0.192 93 D C 2.015 178.358 176.300 0.072 0.000 1.001 93 D CA 1.751 55.790 54.000 0.065 0.000 0.844 93 D CB -0.600 40.238 40.800 0.063 0.000 0.944 93 D HN 0.620 nan 8.370 nan 0.000 0.447 94 R N 0.452 121.015 120.500 0.104 0.000 2.397 94 R HA 0.103 4.458 4.340 0.026 0.000 0.213 94 R C -0.302 176.033 176.300 0.058 0.000 1.102 94 R CA 1.009 57.160 56.100 0.086 0.000 1.040 94 R CB -0.037 30.325 30.300 0.103 0.000 0.844 94 R HN 0.525 nan 8.270 nan 0.000 0.478 99 R N 0.081 120.504 120.500 -0.128 0.000 2.152 99 R HA 0.269 4.625 4.340 0.026 0.000 0.232 99 R C 1.227 177.418 176.300 -0.181 0.000 1.117 99 R CA 2.184 58.175 56.100 -0.182 0.000 0.981 99 R CB -0.705 29.441 30.300 -0.257 0.000 0.870 99 R HN 2.243 nan 8.270 nan 0.000 0.451 100 G N -0.465 108.249 108.800 -0.144 0.000 2.610 100 G HA2 -0.216 3.760 3.960 0.026 0.000 0.304 100 G HA3 -0.216 3.760 3.960 0.026 0.000 0.304 100 G C 0.007 174.828 174.900 -0.131 0.000 1.309 100 G CA -0.210 44.804 45.100 -0.143 0.000 0.906 100 G HN 0.169 nan 8.290 nan 0.000 0.521 101 L N 0.751 121.912 121.223 -0.103 0.000 2.766 101 L HA 0.190 4.546 4.340 0.026 0.000 0.242 101 L C 1.430 178.301 176.870 0.001 0.000 1.136 101 L CA -0.201 54.638 54.840 -0.002 0.000 0.933 101 L CB -0.030 42.100 42.059 0.119 0.000 1.241 101 L HN 0.502 nan 8.230 nan 0.000 0.522 102 Q N 0.233 119.862 119.800 -0.285 0.000 2.697 102 Q HA 0.032 4.387 4.340 0.026 0.000 0.196 102 Q C 1.466 177.323 176.000 -0.237 0.000 1.121 102 Q CA 0.743 56.249 55.803 -0.495 0.000 1.151 102 Q CB 0.262 28.320 28.738 -1.133 0.000 1.250 102 Q HN 0.186 nan 8.270 nan 0.000 0.658 103 T N -2.987 111.524 114.554 -0.071 0.000 3.067 103 T HA 0.107 4.473 4.350 0.026 0.000 0.261 103 T C 0.722 175.550 174.700 0.213 0.000 1.110 103 T CA 0.294 62.483 62.100 0.149 0.000 1.113 103 T CB -0.272 68.777 68.868 0.301 0.000 0.917 103 T HN 0.431 nan 8.240 nan 0.000 0.499 104 F N -0.021 119.941 119.950 0.019 0.000 2.523 104 F HA 0.718 5.261 4.527 0.027 0.000 0.329 104 F C -0.304 175.467 175.800 -0.049 0.000 1.061 104 F CA -1.942 56.076 58.000 0.030 0.000 0.967 104 F CB 0.831 39.857 39.000 0.043 0.000 1.218 104 F HN -0.243 nan 8.300 nan 0.000 0.480 105 D N 2.023 122.432 120.400 0.015 0.000 2.350 105 D HA 0.138 4.794 4.640 0.026 0.000 0.249 105 D C 0.567 176.876 176.300 0.015 0.000 1.119 105 D CA -0.006 53.926 54.000 -0.113 0.000 0.886 105 D CB 1.415 42.094 40.800 -0.200 0.000 1.195 105 D HN 0.694 nan 8.370 nan 0.000 0.437 106 L N 3.082 124.252 121.223 -0.088 0.000 2.567 106 L HA 0.114 4.470 4.340 0.026 0.000 0.225 106 L C 1.382 178.284 176.870 0.052 0.000 1.119 106 L CA 0.055 54.880 54.840 -0.024 0.000 0.871 106 L CB -0.016 41.982 42.059 -0.102 0.000 1.036 106 L HN 0.196 nan 8.230 nan 0.000 0.459 107 R N -0.621 119.905 120.500 0.044 0.000 2.905 107 R HA 0.034 4.390 4.340 0.026 0.000 0.273 107 R C 0.904 177.313 176.300 0.182 0.000 1.033 107 R CA 0.545 56.665 56.100 0.033 0.000 1.182 107 R CB 0.586 30.826 30.300 -0.101 0.000 1.097 107 R HN -0.077 nan 8.270 nan 0.000 0.504 108 T N -1.124 113.505 114.554 0.124 0.000 3.358 108 T HA -0.010 4.356 4.350 0.026 0.000 0.263 108 T C 1.585 176.364 174.700 0.131 0.000 0.998 108 T CA 0.290 62.496 62.100 0.177 0.000 1.130 108 T CB 0.100 69.024 68.868 0.094 0.000 1.165 108 T HN 0.538 nan 8.240 nan 0.000 0.426 109 T N 2.861 117.463 114.554 0.079 0.000 2.788 109 T HA -0.045 4.321 4.350 0.026 0.000 0.268 109 T C 1.872 176.620 174.700 0.080 0.000 1.044 109 T CA 0.959 63.112 62.100 0.089 0.000 1.139 109 T CB -0.327 68.623 68.868 0.136 0.000 0.867 109 T HN 0.083 nan 8.240 nan 0.000 0.454 110 I N 0.918 121.493 120.570 0.009 0.000 2.226 110 I HA -0.142 4.044 4.170 0.026 0.000 0.245 110 I C 2.086 178.201 176.117 -0.002 0.000 1.100 110 I CA 1.393 62.672 61.300 -0.034 0.000 1.374 110 I CB -0.500 37.422 38.000 -0.130 0.000 1.057 110 I HN 0.357 nan 8.210 nan 0.000 0.413 111 H N -1.307 117.843 119.070 0.133 0.000 2.321 111 H HA -0.117 4.455 4.556 0.027 0.000 0.300 111 H C 2.305 177.706 175.328 0.122 0.000 1.087 111 H CA 1.831 57.972 56.048 0.155 0.000 1.319 111 H CB -0.205 29.645 29.762 0.146 0.000 1.379 111 H HN 0.166 nan 8.280 nan 0.000 0.501 112 V N 0.228 120.276 119.914 0.223 0.000 2.380 112 V HA -0.268 3.867 4.120 0.026 0.000 0.251 112 V C 2.362 178.532 176.094 0.126 0.000 1.063 112 V CA 1.541 63.918 62.300 0.127 0.000 1.055 112 V CB -0.517 31.331 31.823 0.041 0.000 0.657 112 V HN 0.269 nan 8.190 nan 0.000 0.455 113 V N -0.062 119.932 119.914 0.134 0.000 2.261 113 V HA -0.290 3.845 4.120 0.026 0.000 0.246 113 V C 2.583 178.758 176.094 0.134 0.000 1.047 113 V CA 2.729 65.108 62.300 0.132 0.000 1.015 113 V CB -0.991 30.907 31.823 0.125 0.000 0.642 113 V HN 0.648 nan 8.190 nan 0.000 0.446 114 T N 0.222 114.865 114.554 0.149 0.000 2.665 114 T HA -0.188 4.178 4.350 0.026 0.000 0.268 114 T C 1.893 176.674 174.700 0.134 0.000 1.035 114 T CA 1.647 63.834 62.100 0.145 0.000 1.151 114 T CB -0.868 68.103 68.868 0.171 0.000 0.862 114 T HN 0.633 nan 8.240 nan 0.000 0.438 115 G N 1.667 110.557 108.800 0.150 0.000 2.514 115 G HA2 -0.218 3.758 3.960 0.026 0.000 0.217 115 G HA3 -0.218 3.758 3.960 0.026 0.000 0.217 115 G C 1.530 176.483 174.900 0.089 0.000 1.198 115 G CA 0.939 46.111 45.100 0.121 0.000 0.780 115 G HN 0.513 nan 8.290 nan 0.000 0.565 116 I N 0.656 121.281 120.570 0.091 0.000 2.226 116 I HA -0.174 4.012 4.170 0.026 0.000 0.245 116 I C 2.695 178.866 176.117 0.091 0.000 1.100 116 I CA 1.606 62.956 61.300 0.084 0.000 1.374 116 I CB -0.410 37.647 38.000 0.096 0.000 1.057 116 I HN 0.376 nan 8.210 nan 0.000 0.413 117 E N 1.658 121.925 120.200 0.111 0.000 2.070 117 E HA -0.284 4.082 4.350 0.026 0.000 0.197 117 E C 2.251 178.895 176.600 0.075 0.000 1.004 117 E CA 1.679 58.154 56.400 0.124 0.000 0.805 117 E CB -0.027 29.756 29.700 0.139 0.000 0.744 117 E HN 0.485 nan 8.360 nan 0.000 0.451 118 A N 1.174 124.029 122.820 0.058 0.000 1.902 118 A HA -0.083 4.253 4.320 0.026 0.000 0.217 118 A C 2.403 179.986 177.584 -0.001 0.000 1.181 118 A CA 1.927 53.979 52.037 0.024 0.000 0.623 118 A CB -0.737 18.282 19.000 0.032 0.000 0.818 118 A HN 0.441 nan 8.150 nan 0.000 0.443 119 A N -0.982 121.846 122.820 0.013 0.000 1.898 119 A HA -0.068 4.267 4.320 0.026 0.000 0.216 119 A C 2.175 179.749 177.584 -0.016 0.000 1.181 119 A CA 1.848 53.885 52.037 -0.000 0.000 0.620 119 A CB -0.444 18.564 19.000 0.013 0.000 0.819 119 A HN 0.421 nan 8.150 nan 0.000 0.442 120 M N -0.376 119.219 119.600 -0.008 0.000 2.132 120 M HA -0.026 4.469 4.480 0.026 0.000 0.263 120 M C 2.161 178.367 176.300 -0.156 0.000 1.065 120 M CA 1.230 56.504 55.300 -0.043 0.000 1.122 120 M CB -1.374 31.245 32.600 0.031 0.000 1.365 120 M HN 0.385 nan 8.290 nan 0.000 0.411 121 L N -0.204 120.920 121.223 -0.164 0.000 2.083 121 L HA -0.235 4.120 4.340 0.026 0.000 0.209 121 L C 2.283 179.057 176.870 -0.161 0.000 1.083 121 L CA 1.143 55.850 54.840 -0.223 0.000 0.752 121 L CB -0.715 41.257 42.059 -0.144 0.000 0.899 121 L HN 0.273 nan 8.230 nan 0.000 0.433 122 D N 0.420 120.756 120.400 -0.107 0.000 2.084 122 D HA -0.171 4.485 4.640 0.026 0.000 0.194 122 D C 2.307 178.568 176.300 -0.066 0.000 0.990 122 D CA 1.396 55.343 54.000 -0.088 0.000 0.826 122 D CB -0.034 40.731 40.800 -0.057 0.000 0.971 122 D HN 0.172 nan 8.370 nan 0.000 0.453 123 L N -0.068 121.129 121.223 -0.043 0.000 1.994 123 L HA -0.164 4.191 4.340 0.026 0.000 0.208 123 L C 2.650 179.532 176.870 0.020 0.000 1.071 123 L CA 0.797 55.643 54.840 0.011 0.000 0.745 123 L CB -0.602 41.470 42.059 0.021 0.000 0.892 123 L HN 0.164 nan 8.230 nan 0.000 0.431 124 L N 0.433 121.616 121.223 -0.067 0.000 2.043 124 L HA -0.143 4.213 4.340 0.026 0.000 0.212 124 L C 2.316 179.176 176.870 -0.017 0.000 1.075 124 L CA 2.276 57.075 54.840 -0.068 0.000 0.752 124 L CB -1.080 40.811 42.059 -0.281 0.000 0.891 124 L HN 0.167 nan 8.230 nan 0.000 0.432 125 G N -1.765 106.989 108.800 -0.076 0.000 2.422 125 G HA2 -0.236 3.739 3.960 0.026 0.000 0.218 125 G HA3 -0.236 3.739 3.960 0.026 0.000 0.218 125 G C 1.459 176.336 174.900 -0.038 0.000 1.140 125 G CA 0.712 45.767 45.100 -0.075 0.000 0.775 125 G HN 0.550 nan 8.290 nan 0.000 0.545 126 Q N -0.685 119.109 119.800 -0.010 0.000 2.016 126 Q HA -0.135 4.221 4.340 0.026 0.000 0.200 126 Q C 2.288 178.355 176.000 0.111 0.000 0.978 126 Q CA 1.531 57.334 55.803 0.001 0.000 0.833 126 Q CB -0.278 28.428 28.738 -0.054 0.000 0.895 126 Q HN 0.705 nan 8.270 nan 0.000 0.427 127 H N 0.651 119.789 119.070 0.114 0.000 2.319 127 H HA -0.107 4.464 4.556 0.026 0.000 0.297 127 H C 1.653 177.018 175.328 0.061 0.000 1.097 127 H CA 1.690 57.803 56.048 0.107 0.000 1.285 127 H CB -0.226 29.570 29.762 0.056 0.000 1.368 127 H HN 0.132 nan 8.280 nan 0.000 0.495 128 L N -0.585 120.551 121.223 -0.145 0.000 2.478 128 L HA 0.100 4.456 4.340 0.026 0.000 0.223 128 L C 1.436 178.231 176.870 -0.124 0.000 1.140 128 L CA 0.544 55.268 54.840 -0.193 0.000 0.842 128 L CB -0.246 41.783 42.059 -0.050 0.000 0.953 128 L HN 0.697 nan 8.230 nan 0.000 0.452 129 G N 1.177 109.927 108.800 -0.083 0.000 2.246 129 G HA2 -0.212 3.763 3.960 0.026 0.000 0.273 129 G HA3 -0.212 3.763 3.960 0.026 0.000 0.273 129 G C -0.016 174.855 174.900 -0.049 0.000 1.055 129 G CA 0.348 45.413 45.100 -0.058 0.000 0.851 129 G HN 0.317 nan 8.290 nan 0.000 0.500 130 V N -3.129 116.754 119.914 -0.052 0.000 3.130 130 V HA 0.817 4.952 4.120 0.026 0.000 0.310 130 V C 0.323 176.374 176.094 -0.071 0.000 1.158 130 V CA -1.074 61.196 62.300 -0.049 0.000 1.029 130 V CB 1.711 33.509 31.823 -0.042 0.000 1.057 130 V HN 0.673 nan 8.190 nan 0.000 0.436 131 N N 0.439 119.100 118.700 -0.065 0.000 2.381 131 N HA 0.306 5.062 4.740 0.026 0.000 0.254 131 N C 0.624 175.993 175.510 -0.235 0.000 1.264 131 N CA -0.434 52.536 53.050 -0.133 0.000 0.942 131 N CB 1.786 40.282 38.487 0.014 0.000 1.190 131 N HN 0.439 nan 8.380 nan 0.000 0.495 132 V N 0.471 120.060 119.914 -0.541 0.000 2.626 132 V HA -0.199 3.936 4.120 0.026 0.000 0.252 132 V C 2.522 178.512 176.094 -0.174 0.000 1.067 132 V CA 2.087 64.151 62.300 -0.393 0.000 1.081 132 V CB -1.232 30.314 31.823 -0.460 0.000 0.686 132 V HN 0.892 nan 8.190 nan 0.000 0.468 133 A N -0.576 122.225 122.820 -0.032 0.000 1.972 133 A HA -0.195 4.141 4.320 0.026 0.000 0.219 133 A C 2.443 180.042 177.584 0.024 0.000 1.169 133 A CA 2.117 54.230 52.037 0.127 0.000 0.635 133 A CB -0.500 18.659 19.000 0.264 0.000 0.810 133 A HN 0.502 nan 8.150 nan 0.000 0.446 134 S N -0.606 115.090 115.700 -0.006 0.000 2.453 134 S HA 0.100 4.586 4.470 0.026 0.000 0.231 134 S C 1.326 175.913 174.600 -0.021 0.000 1.005 134 S CA 0.627 58.817 58.200 -0.016 0.000 0.949 134 S CB -0.216 62.972 63.200 -0.020 0.000 0.774 134 S HN 0.530 nan 8.310 nan 0.000 0.510 135 L N 0.992 122.195 121.223 -0.034 0.000 2.611 135 L HA 0.317 4.673 4.340 0.026 0.000 0.229 135 L C -0.251 176.624 176.870 0.008 0.000 1.137 135 L CA 0.211 55.040 54.840 -0.019 0.000 0.901 135 L CB -0.088 41.938 42.059 -0.056 0.000 1.098 135 L HN 0.152 nan 8.230 nan 0.000 0.456 136 L N -1.708 119.513 121.223 -0.003 0.000 2.323 136 L HA 0.675 5.030 4.340 0.026 0.000 0.265 136 L C 1.177 178.033 176.870 -0.024 0.000 1.012 136 L CA -0.544 54.296 54.840 0.000 0.000 0.820 136 L CB 1.517 43.571 42.059 -0.009 0.000 1.334 136 L HN 0.114 nan 8.230 nan 0.000 0.427 137 G N 1.013 109.796 108.800 -0.028 0.000 2.672 137 G HA2 -0.311 3.665 3.960 0.026 0.000 0.324 137 G HA3 -0.311 3.665 3.960 0.026 0.000 0.324 137 G C 0.230 175.104 174.900 -0.043 0.000 1.286 137 G CA 0.599 45.667 45.100 -0.054 0.000 1.004 137 G HN 0.766 nan 8.290 nan 0.000 0.548 138 D N 3.089 123.454 120.400 -0.058 0.000 2.460 138 D HA 0.445 5.100 4.640 0.026 0.000 0.229 138 D C 1.323 177.598 176.300 -0.041 0.000 1.170 138 D CA 1.466 55.439 54.000 -0.045 0.000 0.827 138 D CB -0.182 40.589 40.800 -0.049 0.000 0.973 138 D HN 1.506 nan 8.370 nan 0.000 0.496 139 G N 1.404 110.181 108.800 -0.038 0.000 2.728 139 G HA2 -0.250 3.726 3.960 0.026 0.000 0.294 139 G HA3 -0.250 3.726 3.960 0.026 0.000 0.294 139 G C -0.321 174.556 174.900 -0.038 0.000 1.342 139 G CA -0.872 44.210 45.100 -0.030 0.000 0.866 139 G HN 0.291 nan 8.290 nan 0.000 0.534 140 Q N -0.173 119.613 119.800 -0.024 0.000 2.300 140 Q HA 0.274 4.629 4.340 0.026 0.000 0.280 140 Q C 1.124 177.098 176.000 -0.043 0.000 1.033 140 Q CA 0.388 56.178 55.803 -0.022 0.000 0.903 140 Q CB 0.383 29.120 28.738 -0.002 0.000 1.195 140 Q HN 0.521 nan 8.270 nan 0.000 0.386 141 Q N 2.747 122.512 119.800 -0.059 0.000 2.402 141 Q HA 0.133 4.489 4.340 0.026 0.000 0.231 141 Q C -0.087 175.877 176.000 -0.060 0.000 0.888 141 Q CA 0.715 56.472 55.803 -0.077 0.000 0.938 141 Q CB 0.849 29.513 28.738 -0.123 0.000 1.086 141 Q HN 0.678 nan 8.270 nan 0.000 0.543 142 R N -0.982 119.491 120.500 -0.046 0.000 2.799 142 R HA 0.517 4.873 4.340 0.026 0.000 0.270 142 R C 0.389 176.670 176.300 -0.032 0.000 1.010 142 R CA -0.066 56.013 56.100 -0.035 0.000 0.916 142 R CB 0.545 30.829 30.300 -0.027 0.000 1.228 142 R HN -0.107 nan 8.270 nan 0.000 0.469 143 S N -1.334 114.347 115.700 -0.033 0.000 2.511 143 S HA 0.062 4.548 4.470 0.026 0.000 0.214 143 S C -0.033 174.533 174.600 -0.056 0.000 0.997 143 S CA -0.052 58.122 58.200 -0.043 0.000 0.908 143 S CB -0.236 62.940 63.200 -0.039 0.000 0.803 143 S HN 0.695 nan 8.310 nan 0.000 0.504 144 E N -0.168 120.009 120.200 -0.039 0.000 2.392 144 E HA 0.621 4.987 4.350 0.026 0.000 0.279 144 E C -1.863 174.736 176.600 -0.002 0.000 0.964 144 E CA -1.177 55.202 56.400 -0.035 0.000 0.777 144 E CB 1.895 31.576 29.700 -0.032 0.000 1.249 144 E HN -0.029 nan 8.360 nan 0.000 0.449 145 V N 1.447 121.372 119.914 0.020 0.000 2.409 145 V HA 0.254 4.389 4.120 0.026 0.000 0.291 145 V C -0.220 175.922 176.094 0.079 0.000 1.020 145 V CA -0.715 61.624 62.300 0.065 0.000 0.848 145 V CB 1.352 33.239 31.823 0.108 0.000 0.990 145 V HN 0.777 nan 8.190 nan 0.000 0.430 146 E N 5.356 125.598 120.200 0.070 0.000 2.290 146 E HA 0.341 4.706 4.350 0.026 0.000 0.277 146 E C -0.640 176.011 176.600 0.084 0.000 1.035 146 E CA -0.516 55.925 56.400 0.069 0.000 0.873 146 E CB 0.646 30.372 29.700 0.043 0.000 1.029 146 E HN 0.479 nan 8.360 nan 0.000 0.419 147 M N 3.872 123.550 119.600 0.130 0.000 2.598 147 M HA 0.325 4.821 4.480 0.026 0.000 0.317 147 M C -0.448 175.883 176.300 0.052 0.000 1.201 147 M CA -1.100 54.277 55.300 0.129 0.000 0.971 147 M CB 0.931 33.699 32.600 0.280 0.000 1.657 147 M HN 0.435 nan 8.290 nan 0.000 0.470 148 L N -0.379 120.722 121.223 -0.204 0.000 2.332 148 L HA 0.959 5.314 4.340 0.026 0.000 0.269 148 L C 0.368 176.548 176.870 -1.150 0.000 1.016 148 L CA -0.668 53.852 54.840 -0.535 0.000 0.809 148 L CB 0.233 42.049 42.059 -0.405 0.000 1.280 148 L HN 0.704 nan 8.230 nan 0.000 0.447 149 G N -0.063 107.798 108.800 -1.566 0.000 2.327 149 G HA2 0.312 4.287 3.960 0.026 0.000 0.302 149 G HA3 0.312 4.287 3.960 0.026 0.000 0.302 149 G C -1.176 173.485 174.900 -0.397 0.000 1.113 149 G CA -0.176 44.028 45.100 -1.493 0.000 0.921 149 G HN 0.544 nan 8.290 nan 0.000 0.425 150 Y N 4.525 124.625 120.300 -0.333 0.000 2.627 150 Y HA 0.334 4.900 4.550 0.026 0.000 0.347 150 Y C 0.471 176.507 175.900 0.227 0.000 1.099 150 Y CA -1.320 56.743 58.100 -0.061 0.000 1.408 150 Y CB -0.058 38.400 38.460 -0.003 0.000 1.247 150 Y HN 0.293 nan 8.280 nan 0.000 0.506 151 L N 5.355 126.824 121.223 0.411 0.000 2.375 151 L HA 0.393 4.748 4.340 0.026 0.000 0.271 151 L C -0.580 176.367 176.870 0.128 0.000 1.107 151 L CA -0.237 54.814 54.840 0.351 0.000 0.806 151 L CB 0.743 42.851 42.059 0.081 0.000 1.146 151 L HN 0.344 nan 8.230 nan 0.000 0.447 152 F N 0.202 120.222 119.950 0.118 0.000 2.620 152 F HA 0.471 5.014 4.527 0.027 0.000 0.320 152 F C -0.322 175.363 175.800 -0.193 0.000 1.069 152 F CA -0.507 57.404 58.000 -0.149 0.000 0.953 152 F CB 1.767 40.495 39.000 -0.454 0.000 1.322 152 F HN 0.084 nan 8.300 nan 0.000 0.479 153 F N 1.993 122.026 119.950 0.139 0.000 2.420 153 F HA 0.484 5.026 4.527 0.025 0.000 0.352 153 F C -0.102 175.707 175.800 0.015 0.000 1.108 153 F CA -0.630 57.414 58.000 0.074 0.000 1.162 153 F CB 0.886 39.910 39.000 0.040 0.000 1.118 153 F HN -0.094 nan 8.300 nan 0.000 0.510 154 V N 3.725 123.734 119.914 0.160 0.000 2.384 154 V HA 0.566 4.702 4.120 0.026 0.000 0.287 154 V C 0.592 176.671 176.094 -0.025 0.000 1.020 154 V CA -1.012 61.283 62.300 -0.008 0.000 0.850 154 V CB 0.971 32.782 31.823 -0.020 0.000 0.987 154 V HN 0.893 nan 8.190 nan 0.000 0.436 155 G N 2.311 111.041 108.800 -0.116 0.000 2.634 155 G HA2 0.101 4.076 3.960 0.026 0.000 0.255 155 G HA3 0.101 4.076 3.960 0.026 0.000 0.255 155 G C 0.075 174.875 174.900 -0.166 0.000 1.205 155 G CA -0.513 44.507 45.100 -0.134 0.000 0.884 155 G HN 0.782 nan 8.290 nan 0.000 0.549 156 N N 0.408 119.028 118.700 -0.133 0.000 2.448 156 N HA 0.017 4.773 4.740 0.026 0.000 0.250 156 N C 1.878 177.281 175.510 -0.178 0.000 1.136 156 N CA -0.445 52.531 53.050 -0.123 0.000 0.953 156 N CB 0.338 38.785 38.487 -0.066 0.000 1.251 156 N HN 0.631 nan 8.380 nan 0.000 0.502 157 R N 3.210 123.557 120.500 -0.254 0.000 2.139 157 R HA -0.162 4.193 4.340 0.026 0.000 0.243 157 R C 1.111 177.342 176.300 -0.116 0.000 1.145 157 R CA 1.056 56.976 56.100 -0.301 0.000 0.976 157 R CB -0.221 29.924 30.300 -0.257 0.000 0.866 157 R HN 0.445 nan 8.270 nan 0.000 0.449 158 K N 0.824 121.173 120.400 -0.085 0.000 2.280 158 K HA -0.022 4.314 4.320 0.026 0.000 0.202 158 K C 1.716 178.289 176.600 -0.046 0.000 1.047 158 K CA 1.153 57.410 56.287 -0.051 0.000 0.942 158 K CB -0.006 32.471 32.500 -0.038 0.000 0.739 158 K HN 0.324 nan 8.250 nan 0.000 0.457 159 A N 1.616 124.404 122.820 -0.054 0.000 2.276 159 A HA 0.002 4.337 4.320 0.026 0.000 0.212 159 A C 0.640 178.209 177.584 -0.024 0.000 1.230 159 A CA 0.421 52.440 52.037 -0.030 0.000 0.844 159 A CB -0.392 18.595 19.000 -0.022 0.000 0.860 159 A HN 0.337 nan 8.150 nan 0.000 0.486 160 T N -5.180 109.334 114.554 -0.067 0.000 2.883 160 T HA 0.609 4.975 4.350 0.026 0.000 0.296 160 T C -2.849 171.735 174.700 -0.192 0.000 1.117 160 T CA -1.339 60.665 62.100 -0.160 0.000 1.006 160 T CB 2.193 70.993 68.868 -0.114 0.000 1.191 160 T HN -0.082 nan 8.240 nan 0.000 0.508 161 P HA 0.346 nan 4.420 nan 0.000 0.267 161 P C 0.203 177.353 177.300 -0.250 0.000 1.289 161 P CA -0.271 62.662 63.100 -0.278 0.000 0.866 161 P CB 0.167 31.663 31.700 -0.340 0.000 1.309 162 L N 2.335 123.401 121.223 -0.262 0.000 2.439 162 L HA 0.187 4.543 4.340 0.026 0.000 0.269 162 L C -1.345 175.415 176.870 -0.184 0.000 1.179 162 L CA -1.807 52.900 54.840 -0.222 0.000 0.828 162 L CB 0.086 42.002 42.059 -0.239 0.000 1.106 162 L HN -0.182 nan 8.230 nan 0.000 0.467 163 P HA 0.026 nan 4.420 nan 0.000 0.228 163 P C -0.985 176.105 177.300 -0.350 0.000 1.748 163 P CA -0.066 62.895 63.100 -0.231 0.000 0.909 163 P CB -0.568 31.050 31.700 -0.135 0.000 1.882 164 Y N 0.979 121.145 120.300 -0.224 0.000 2.496 164 Y HA 0.030 4.595 4.550 0.025 0.000 0.334 164 Y C 1.835 177.645 175.900 -0.150 0.000 1.080 164 Y CA -0.214 57.769 58.100 -0.195 0.000 1.355 164 Y CB 0.333 38.707 38.460 -0.143 0.000 1.193 164 Y HN 0.277 nan 8.280 nan 0.000 0.523 165 Q N 1.951 121.742 119.800 -0.014 0.000 2.535 165 Q HA 0.564 4.919 4.340 0.026 0.000 0.228 165 Q C -0.562 175.260 176.000 -0.296 0.000 1.062 165 Q CA -0.365 55.350 55.803 -0.148 0.000 0.967 165 Q CB 1.033 29.658 28.738 -0.188 0.000 1.273 165 Q HN 0.654 nan 8.270 nan 0.000 0.554 166 S N -0.365 115.012 115.700 -0.538 0.000 2.595 166 S HA 0.308 4.794 4.470 0.026 0.000 0.270 166 S C -1.227 173.029 174.600 -0.572 0.000 1.145 166 S CA -1.092 56.661 58.200 -0.745 0.000 0.825 166 S CB 1.345 64.383 63.200 -0.270 0.000 1.107 166 S HN 0.714 nan 8.310 nan 0.000 0.461 167 Q N 0.381 119.931 119.800 -0.418 0.000 3.048 167 Q HA 0.310 4.665 4.340 0.026 0.000 0.337 167 Q C -2.327 173.636 176.000 -0.062 0.000 0.845 167 Q CA -1.843 53.853 55.803 -0.179 0.000 0.942 167 Q CB 1.112 29.788 28.738 -0.103 0.000 1.454 167 Q HN 0.473 nan 8.270 nan 0.000 0.392 168 P HA -0.199 nan 4.420 nan 0.000 0.217 168 P C 0.149 177.440 177.300 -0.015 0.000 1.148 168 P CA 1.411 64.491 63.100 -0.032 0.000 0.828 168 P CB 0.288 31.965 31.700 -0.040 0.000 0.783 169 D N -1.370 119.019 120.400 -0.019 0.000 2.340 169 D HA 0.021 4.676 4.640 0.026 0.000 0.217 169 D C 0.451 176.757 176.300 0.009 0.000 1.081 169 D CA 0.061 54.058 54.000 -0.006 0.000 0.842 169 D CB -0.154 40.639 40.800 -0.011 0.000 0.934 169 D HN 0.228 nan 8.370 nan 0.000 0.511 170 D N 0.956 121.370 120.400 0.023 0.000 2.414 170 D HA -0.055 4.600 4.640 0.026 0.000 0.242 170 D C 1.183 177.515 176.300 0.054 0.000 1.129 170 D CA 0.194 54.228 54.000 0.056 0.000 0.885 170 D CB 1.681 42.548 40.800 0.113 0.000 1.198 170 D HN -0.103 nan 8.370 nan 0.000 0.437 171 S N 2.353 118.087 115.700 0.057 0.000 2.453 171 S HA -0.109 4.377 4.470 0.026 0.000 0.231 171 S C 1.018 175.631 174.600 0.022 0.000 1.005 171 S CA -0.080 58.141 58.200 0.035 0.000 0.949 171 S CB -0.040 63.178 63.200 0.030 0.000 0.774 171 S HN 0.565 nan 8.310 nan 0.000 0.510 172 C N 2.797 122.121 119.300 0.040 0.000 2.442 172 C HA 0.299 4.774 4.460 0.026 0.000 0.362 172 C C 1.465 176.427 174.990 -0.047 0.000 1.242 172 C CA -0.866 58.121 59.018 -0.052 0.000 1.741 172 C CB -0.966 26.664 27.740 -0.184 0.000 2.378 172 C HN 0.516 nan 8.230 nan 0.000 0.549 173 D N 2.961 123.338 120.400 -0.037 0.000 2.126 173 D HA -0.177 4.479 4.640 0.026 0.000 0.190 173 D C 1.712 178.009 176.300 -0.005 0.000 1.001 173 D CA 1.605 55.606 54.000 0.002 0.000 0.841 173 D CB -0.323 40.499 40.800 0.037 0.000 0.949 173 D HN 0.918 nan 8.370 nan 0.000 0.446 174 W N 0.749 121.941 121.300 -0.179 0.000 2.317 174 W HA -0.315 4.361 4.660 0.026 0.000 0.318 174 W C 1.794 178.267 176.519 -0.077 0.000 1.227 174 W CA 1.173 58.404 57.345 -0.190 0.000 1.269 174 W CB -0.549 28.726 29.460 -0.309 0.000 1.155 174 W HN 0.048 nan 8.180 nan 0.000 0.484 175 Y N 0.604 120.730 120.300 -0.291 0.000 2.274 175 Y HA -0.169 4.396 4.550 0.026 0.000 0.290 175 Y C 2.768 178.548 175.900 -0.200 0.000 1.145 175 Y CA 1.813 59.725 58.100 -0.314 0.000 1.203 175 Y CB -1.410 37.007 38.460 -0.073 0.000 0.984 175 Y HN 0.081 nan 8.280 nan 0.000 0.533 176 R N 0.284 120.792 120.500 0.013 0.000 2.048 176 R HA -0.045 4.310 4.340 0.026 0.000 0.224 176 R C 2.110 178.399 176.300 -0.018 0.000 1.163 176 R CA 0.911 57.038 56.100 0.044 0.000 0.956 176 R CB -0.608 29.709 30.300 0.029 0.000 0.849 176 R HN 0.282 nan 8.270 nan 0.000 0.435 177 L N 1.769 122.930 121.223 -0.104 0.000 2.187 177 L HA -0.174 4.182 4.340 0.026 0.000 0.213 177 L C 2.536 179.269 176.870 -0.230 0.000 1.100 177 L CA 1.506 56.278 54.840 -0.113 0.000 0.765 177 L CB -0.408 41.615 42.059 -0.060 0.000 0.904 177 L HN 0.354 nan 8.230 nan 0.000 0.437 178 R N -1.023 119.142 120.500 -0.559 0.000 2.328 178 R HA -0.112 4.244 4.340 0.026 0.000 0.207 178 R C 1.150 177.187 176.300 -0.439 0.000 1.056 178 R CA 1.083 56.744 56.100 -0.732 0.000 1.016 178 R CB -0.428 28.914 30.300 -1.595 0.000 0.872 178 R HN 0.520 nan 8.270 nan 0.000 0.471 179 H N -0.158 118.845 119.070 -0.112 0.000 2.755 179 H HA 0.256 4.828 4.556 0.026 0.000 0.273 179 H C -0.366 174.923 175.328 -0.066 0.000 1.055 179 H CA -0.322 55.689 56.048 -0.063 0.000 1.191 179 H CB 0.694 30.417 29.762 -0.065 0.000 1.536 179 H HN 0.146 nan 8.280 nan 0.000 0.529 180 E N 2.003 122.220 120.200 0.028 0.000 2.156 180 E HA 0.082 4.447 4.350 0.026 0.000 0.279 180 E C 0.239 176.840 176.600 0.002 0.000 0.965 180 E CA -0.458 55.948 56.400 0.009 0.000 0.789 180 E CB 1.924 31.630 29.700 0.010 0.000 1.098 180 E HN 0.380 nan 8.360 nan 0.000 0.397 181 E N 1.842 122.032 120.200 -0.015 0.000 2.760 181 E HA 0.045 4.411 4.350 0.026 0.000 0.268 181 E C -1.143 175.478 176.600 0.035 0.000 0.935 181 E CA 0.253 56.649 56.400 -0.007 0.000 0.960 181 E CB 0.345 30.034 29.700 -0.017 0.000 0.931 181 E HN 0.458 nan 8.360 nan 0.000 0.483 182 A N 6.179 129.042 122.820 0.071 0.000 2.497 182 A HA 0.408 4.743 4.320 0.026 0.000 0.280 182 A C -0.387 177.332 177.584 0.226 0.000 1.065 182 A CA -0.698 51.411 52.037 0.121 0.000 0.781 182 A CB 1.123 20.190 19.000 0.113 0.000 1.289 182 A HN 0.615 nan 8.150 nan 0.000 0.415 183 M N 1.710 121.445 119.600 0.227 0.000 3.039 183 M HA 0.217 4.712 4.480 0.026 0.000 0.442 183 M C -0.493 175.966 176.300 0.264 0.000 1.408 183 M CA 0.248 55.727 55.300 0.298 0.000 0.804 183 M CB 0.347 33.008 32.600 0.103 0.000 1.471 183 M HN 0.560 nan 8.290 nan 0.000 0.516 184 T N -0.183 114.537 114.554 0.276 0.000 2.900 184 T HA 0.377 4.743 4.350 0.026 0.000 0.303 184 T C -2.186 172.626 174.700 0.186 0.000 1.142 184 T CA -0.794 61.429 62.100 0.205 0.000 1.007 184 T CB 2.885 71.822 68.868 0.115 0.000 1.156 184 T HN -0.188 nan 8.240 nan 0.000 0.490 185 P HA -0.120 nan 4.420 nan 0.000 0.213 185 P C 0.758 178.092 177.300 0.057 0.000 1.170 185 P CA 1.426 64.586 63.100 0.100 0.000 0.902 185 P CB 0.004 31.756 31.700 0.087 0.000 0.789 186 D N -0.389 120.044 120.400 0.055 0.000 2.172 186 D HA -0.177 4.479 4.640 0.026 0.000 0.196 186 D C 1.888 178.212 176.300 0.040 0.000 0.999 186 D CA 1.775 55.797 54.000 0.037 0.000 0.856 186 D CB -0.836 39.983 40.800 0.032 0.000 0.934 186 D HN 0.157 nan 8.370 nan 0.000 0.453 187 A N -0.045 122.808 122.820 0.056 0.000 2.123 187 A HA 0.065 4.400 4.320 0.026 0.000 0.214 187 A C 2.162 179.779 177.584 0.054 0.000 1.152 187 A CA 0.289 52.361 52.037 0.059 0.000 0.728 187 A CB -0.063 18.982 19.000 0.074 0.000 0.814 187 A HN 0.153 nan 8.150 nan 0.000 0.464 188 V N -0.829 119.101 119.914 0.028 0.000 2.535 188 V HA -0.130 4.005 4.120 0.026 0.000 0.246 188 V C 2.486 178.572 176.094 -0.013 0.000 1.045 188 V CA 1.553 63.837 62.300 -0.026 0.000 1.058 188 V CB -0.122 31.621 31.823 -0.134 0.000 0.689 188 V HN 0.338 nan 8.190 nan 0.000 0.461 189 V N 1.607 121.522 119.914 0.001 0.000 2.490 189 V HA -0.261 3.875 4.120 0.026 0.000 0.250 189 V C 2.716 178.840 176.094 0.050 0.000 1.061 189 V CA 2.401 64.710 62.300 0.016 0.000 1.064 189 V CB -0.778 31.049 31.823 0.006 0.000 0.670 189 V HN 0.735 nan 8.190 nan 0.000 0.461 190 R N 0.728 121.261 120.500 0.054 0.000 2.081 190 R HA -0.105 4.250 4.340 0.026 0.000 0.235 190 R C 2.041 178.417 176.300 0.127 0.000 1.131 190 R CA 1.703 57.850 56.100 0.078 0.000 0.960 190 R CB -1.205 29.134 30.300 0.064 0.000 0.856 190 R HN 0.369 nan 8.270 nan 0.000 0.436 191 L N 0.480 121.785 121.223 0.136 0.000 1.989 191 L HA -0.145 4.210 4.340 0.026 0.000 0.211 191 L C 2.742 179.742 176.870 0.217 0.000 1.071 191 L CA 1.659 56.641 54.840 0.237 0.000 0.749 191 L CB -0.757 41.443 42.059 0.234 0.000 0.890 191 L HN 0.494 nan 8.230 nan 0.000 0.431 192 A N -0.212 122.637 122.820 0.048 0.000 1.883 192 A HA -0.254 4.081 4.320 0.026 0.000 0.217 192 A C 2.092 179.777 177.584 0.169 0.000 1.186 192 A CA 1.911 53.858 52.037 -0.150 0.000 0.624 192 A CB -0.559 18.091 19.000 -0.583 0.000 0.822 192 A HN 0.495 nan 8.150 nan 0.000 0.444 193 E N -0.276 120.095 120.200 0.284 0.000 2.085 193 E HA -0.138 4.228 4.350 0.026 0.000 0.194 193 E C 2.357 179.159 176.600 0.335 0.000 0.994 193 E CA 0.943 57.572 56.400 0.382 0.000 0.801 193 E CB -0.333 29.480 29.700 0.188 0.000 0.743 193 E HN 0.631 nan 8.360 nan 0.000 0.453 194 A N 1.814 124.794 122.820 0.266 0.000 1.851 194 A HA -0.177 4.159 4.320 0.026 0.000 0.216 194 A C 2.490 180.203 177.584 0.215 0.000 1.195 194 A CA 1.953 54.148 52.037 0.264 0.000 0.622 194 A CB -0.968 18.238 19.000 0.342 0.000 0.831 194 A HN 0.304 nan 8.150 nan 0.000 0.444 195 A N -1.535 121.391 122.820 0.177 0.000 1.927 195 A HA -0.222 4.113 4.320 0.026 0.000 0.220 195 A C 2.159 179.841 177.584 0.163 0.000 1.185 195 A CA 2.062 54.050 52.037 -0.082 0.000 0.639 195 A CB -0.932 17.978 19.000 -0.150 0.000 0.820 195 A HN 0.851 nan 8.150 nan 0.000 0.451 196 Y N 1.220 121.661 120.300 0.234 0.000 2.114 196 Y HA -0.257 4.308 4.550 0.025 0.000 0.284 196 Y C 2.457 178.384 175.900 0.045 0.000 1.143 196 Y CA 2.424 60.664 58.100 0.234 0.000 1.135 196 Y CB -0.535 38.179 38.460 0.423 0.000 0.980 196 Y HN 0.625 nan 8.280 nan 0.000 0.499 197 E N 0.308 120.514 120.200 0.009 0.000 2.118 197 E HA -0.303 4.063 4.350 0.026 0.000 0.195 197 E C 2.073 178.476 176.600 -0.328 0.000 0.992 197 E CA 1.899 58.207 56.400 -0.154 0.000 0.804 197 E CB -0.368 29.338 29.700 0.010 0.000 0.741 197 E HN 0.448 nan 8.360 nan 0.000 0.458 198 K N -0.769 119.396 120.400 -0.392 0.000 2.262 198 K HA -0.027 4.309 4.320 0.026 0.000 0.200 198 K C 0.802 176.859 176.600 -0.905 0.000 1.049 198 K CA 1.006 56.883 56.287 -0.684 0.000 0.979 198 K CB 0.069 32.035 32.500 -0.890 0.000 0.773 198 K HN 0.332 nan 8.250 nan 0.000 0.474 199 Y N -1.587 118.392 120.300 -0.535 0.000 2.432 199 Y HA 0.305 4.871 4.550 0.026 0.000 0.252 199 Y C 0.979 176.369 175.900 -0.849 0.000 1.097 199 Y CA -0.209 57.449 58.100 -0.737 0.000 1.250 199 Y CB 1.508 39.335 38.460 -1.055 0.000 1.245 199 Y HN 0.129 nan 8.280 nan 0.000 0.522 200 G N 0.938 109.333 108.800 -0.675 0.000 2.198 200 G HA2 -0.305 3.670 3.960 0.026 0.000 0.257 200 G HA3 -0.305 3.670 3.960 0.026 0.000 0.257 200 G C -0.249 174.425 174.900 -0.377 0.000 1.042 200 G CA -0.354 44.366 45.100 -0.634 0.000 0.791 200 G HN 0.137 nan 8.290 nan 0.000 0.502 201 F N 0.299 120.177 119.950 -0.120 0.000 2.563 201 F HA 0.248 4.791 4.527 0.026 0.000 0.363 201 F C 1.611 177.302 175.800 -0.181 0.000 1.123 201 F CA 0.046 57.892 58.000 -0.258 0.000 1.307 201 F CB 0.477 39.068 39.000 -0.682 0.000 1.115 201 F HN 0.042 nan 8.300 nan 0.000 0.592 202 N N 0.595 119.279 118.700 -0.027 0.000 2.454 202 N HA 0.008 4.763 4.740 0.026 0.000 0.177 202 N C -0.460 174.907 175.510 -0.238 0.000 1.049 202 N CA 0.496 53.526 53.050 -0.032 0.000 0.887 202 N CB 0.210 38.709 38.487 0.021 0.000 1.095 202 N HN 0.498 nan 8.380 nan 0.000 0.446 203 D N -0.284 119.861 120.400 -0.424 0.000 2.340 203 D HA 0.485 5.140 4.640 0.026 0.000 0.240 203 D C -0.695 175.097 176.300 -0.847 0.000 1.001 203 D CA -0.229 53.507 54.000 -0.441 0.000 0.888 203 D CB 1.678 42.361 40.800 -0.196 0.000 1.310 203 D HN -0.150 nan 8.370 nan 0.000 0.474 204 F N -0.121 119.683 119.950 -0.245 0.000 2.643 204 F HA 0.410 4.952 4.527 0.025 0.000 0.314 204 F C 0.085 175.714 175.800 -0.285 0.000 1.096 204 F CA -1.078 56.730 58.000 -0.319 0.000 0.953 204 F CB 2.129 40.937 39.000 -0.320 0.000 1.345 204 F HN 0.085 nan 8.300 nan 0.000 0.468 205 K N 1.101 121.445 120.400 -0.092 0.000 2.469 205 K HA 0.821 5.156 4.320 0.026 0.000 0.254 205 K C -2.349 174.186 176.600 -0.109 0.000 0.939 205 K CA -0.911 55.263 56.287 -0.187 0.000 0.812 205 K CB 2.732 35.016 32.500 -0.360 0.000 1.301 205 K HN 0.596 nan 8.250 nan 0.000 0.433 206 L N 2.283 123.429 121.223 -0.128 0.000 2.333 206 L HA 0.453 4.808 4.340 0.026 0.000 0.280 206 L C -0.843 175.941 176.870 -0.142 0.000 1.004 206 L CA -0.304 54.454 54.840 -0.138 0.000 0.820 206 L CB 1.580 43.547 42.059 -0.153 0.000 1.247 206 L HN 0.818 nan 8.230 nan 0.000 0.416 207 K N 3.382 123.619 120.400 -0.273 0.000 2.350 207 K HA 0.654 4.989 4.320 0.026 0.000 0.279 207 K C 0.055 176.654 176.600 -0.002 0.000 1.027 207 K CA 0.377 56.504 56.287 -0.268 0.000 0.969 207 K CB 0.839 32.852 32.500 -0.812 0.000 0.954 207 K HN 0.814 nan 8.250 nan 0.000 0.474 208 G N 0.956 109.794 108.800 0.062 0.000 3.107 208 G HA2 0.507 4.482 3.960 0.026 0.000 0.232 208 G HA3 0.507 4.482 3.960 0.026 0.000 0.232 208 G C 0.281 175.252 174.900 0.118 0.000 1.339 208 G CA -0.646 44.565 45.100 0.185 0.000 1.033 208 G HN 1.133 nan 8.290 nan 0.000 0.567 209 G N -2.391 106.473 108.800 0.106 0.000 2.136 209 G HA2 -0.175 3.800 3.960 0.026 0.000 0.242 209 G HA3 -0.175 3.800 3.960 0.026 0.000 0.242 209 G C 0.753 175.733 174.900 0.133 0.000 0.989 209 G CA 0.860 46.018 45.100 0.096 0.000 0.682 209 G HN 1.144 nan 8.290 nan 0.000 0.522 210 V N -0.401 119.563 119.914 0.083 0.000 2.599 210 V HA 0.431 4.567 4.120 0.026 0.000 0.237 210 V C 1.760 177.819 176.094 -0.058 0.000 1.081 210 V CA 1.633 63.932 62.300 -0.003 0.000 1.107 210 V CB -0.191 31.572 31.823 -0.099 0.000 0.808 210 V HN 0.346 nan 8.190 nan 0.000 0.486 211 L N -0.603 120.527 121.223 -0.155 0.000 2.491 211 L HA 0.774 5.129 4.340 0.026 0.000 0.264 211 L C 0.352 177.227 176.870 0.008 0.000 1.053 211 L CA -0.769 53.996 54.840 -0.125 0.000 0.858 211 L CB 0.567 42.461 42.059 -0.275 0.000 1.519 211 L HN 0.148 nan 8.230 nan 0.000 0.508 212 A N -0.135 122.687 122.820 0.004 0.000 2.440 212 A HA 0.389 4.725 4.320 0.026 0.000 0.251 212 A C 1.182 178.801 177.584 0.059 0.000 1.089 212 A CA 0.303 52.361 52.037 0.035 0.000 0.779 212 A CB 0.258 19.253 19.000 -0.008 0.000 1.022 212 A HN 0.894 nan 8.150 nan 0.000 0.492 213 G N 0.957 109.788 108.800 0.052 0.000 2.513 213 G HA2 -0.181 3.795 3.960 0.026 0.000 0.219 213 G HA3 -0.181 3.795 3.960 0.026 0.000 0.219 213 G C 1.377 176.211 174.900 -0.110 0.000 1.160 213 G CA 1.908 46.969 45.100 -0.065 0.000 0.767 213 G HN 1.134 nan 8.290 nan 0.000 0.571 214 E N 0.709 120.815 120.200 -0.156 0.000 2.118 214 E HA -0.175 4.191 4.350 0.026 0.000 0.195 214 E C 2.131 178.734 176.600 0.004 0.000 0.992 214 E CA 1.769 58.111 56.400 -0.096 0.000 0.804 214 E CB -0.563 29.060 29.700 -0.129 0.000 0.741 214 E HN 0.721 nan 8.360 nan 0.000 0.458 215 E N -0.258 119.951 120.200 0.015 0.000 2.006 215 E HA -0.167 4.198 4.350 0.026 0.000 0.192 215 E C 2.298 178.973 176.600 0.125 0.000 0.993 215 E CA 1.101 57.529 56.400 0.048 0.000 0.808 215 E CB -0.148 29.554 29.700 0.004 0.000 0.764 215 E HN 0.693 nan 8.360 nan 0.000 0.449 216 E N 0.423 120.720 120.200 0.163 0.000 2.233 216 E HA -0.244 4.122 4.350 0.026 0.000 0.199 216 E C 1.907 178.676 176.600 0.282 0.000 1.004 216 E CA 0.751 57.344 56.400 0.322 0.000 0.819 216 E CB -0.166 29.771 29.700 0.395 0.000 0.738 216 E HN 0.230 nan 8.360 nan 0.000 0.478 217 A N 1.666 124.615 122.820 0.216 0.000 1.940 217 A HA -0.230 4.105 4.320 0.026 0.000 0.219 217 A C 1.972 179.668 177.584 0.187 0.000 1.176 217 A CA 1.312 53.476 52.037 0.212 0.000 0.631 217 A CB -0.212 18.949 19.000 0.269 0.000 0.814 217 A HN 0.085 nan 8.150 nan 0.000 0.446 218 E N 0.519 120.832 120.200 0.188 0.000 2.106 218 E HA -0.104 4.261 4.350 0.026 0.000 0.192 218 E C 2.270 178.937 176.600 0.112 0.000 0.984 218 E CA 1.339 57.829 56.400 0.149 0.000 0.806 218 E CB -0.681 29.099 29.700 0.132 0.000 0.750 218 E HN 0.601 nan 8.360 nan 0.000 0.458 219 S N 1.152 116.936 115.700 0.140 0.000 2.383 219 S HA -0.118 4.367 4.470 0.026 0.000 0.229 219 S C 1.967 176.594 174.600 0.045 0.000 1.030 219 S CA 0.728 58.986 58.200 0.097 0.000 1.002 219 S CB -0.086 63.184 63.200 0.116 0.000 0.829 219 S HN 0.141 nan 8.310 nan 0.000 0.467 220 I N 1.448 122.054 120.570 0.059 0.000 2.163 220 I HA -0.083 4.103 4.170 0.026 0.000 0.240 220 I C 2.369 178.483 176.117 -0.005 0.000 1.081 220 I CA 0.827 62.138 61.300 0.018 0.000 1.353 220 I CB -1.673 36.342 38.000 0.024 0.000 1.054 220 I HN 0.141 nan 8.210 nan 0.000 0.407 221 V N 1.531 121.440 119.914 -0.009 0.000 2.332 221 V HA -0.297 3.838 4.120 0.026 0.000 0.248 221 V C 2.844 178.934 176.094 -0.006 0.000 1.055 221 V CA 1.838 64.120 62.300 -0.031 0.000 1.038 221 V CB -1.289 30.520 31.823 -0.022 0.000 0.651 221 V HN 0.466 nan 8.190 nan 0.000 0.450 222 A N -0.213 122.614 122.820 0.012 0.000 1.851 222 A HA -0.211 4.124 4.320 0.026 0.000 0.216 222 A C 2.259 179.846 177.584 0.004 0.000 1.195 222 A CA 2.127 54.168 52.037 0.007 0.000 0.622 222 A CB -0.688 18.324 19.000 0.019 0.000 0.831 222 A HN 0.463 nan 8.150 nan 0.000 0.444 223 L N -0.902 120.330 121.223 0.015 0.000 1.990 223 L HA -0.272 4.084 4.340 0.026 0.000 0.213 223 L C 3.132 180.068 176.870 0.110 0.000 1.072 223 L CA 1.404 56.279 54.840 0.058 0.000 0.755 223 L CB -0.616 41.432 42.059 -0.018 0.000 0.889 223 L HN 0.494 nan 8.230 nan 0.000 0.432 224 A N -0.862 121.989 122.820 0.052 0.000 1.978 224 A HA -0.249 4.087 4.320 0.026 0.000 0.220 224 A C 2.151 179.758 177.584 0.037 0.000 1.170 224 A CA 1.572 53.643 52.037 0.056 0.000 0.636 224 A CB -0.376 18.630 19.000 0.010 0.000 0.810 224 A HN 0.542 nan 8.150 nan 0.000 0.448 225 Q N -1.270 118.531 119.800 0.002 0.000 2.020 225 Q HA -0.162 4.193 4.340 0.026 0.000 0.198 225 Q C 2.374 178.324 176.000 -0.084 0.000 0.974 225 Q CA 1.419 57.202 55.803 -0.033 0.000 0.829 225 Q CB -0.229 28.487 28.738 -0.036 0.000 0.894 225 Q HN 0.556 nan 8.270 nan 0.000 0.433 226 R N 0.642 121.068 120.500 -0.123 0.000 2.105 226 R HA -0.099 4.256 4.340 0.026 0.000 0.239 226 R C -0.019 175.963 176.300 -0.531 0.000 1.135 226 R CA 1.402 57.295 56.100 -0.345 0.000 0.967 226 R CB -0.130 29.942 30.300 -0.380 0.000 0.861 226 R HN 0.137 nan 8.270 nan 0.000 0.442 227 F N 1.012 120.913 119.950 -0.081 0.000 2.523 227 F HA 0.369 4.912 4.527 0.026 0.000 0.322 227 F C -1.588 174.205 175.800 -0.012 0.000 1.361 227 F CA -2.219 55.752 58.000 -0.049 0.000 1.151 227 F CB 1.820 40.816 39.000 -0.007 0.000 1.391 227 F HN 0.046 nan 8.300 nan 0.000 0.566 228 P HA -0.205 nan 4.420 nan 0.000 0.222 228 P C 0.569 177.917 177.300 0.080 0.000 1.142 228 P CA 1.518 64.656 63.100 0.063 0.000 0.788 228 P CB 0.284 31.994 31.700 0.018 0.000 0.767 229 Q N -1.327 118.540 119.800 0.111 0.000 2.198 229 Q HA 0.369 4.725 4.340 0.026 0.000 0.209 229 Q C 0.470 176.534 176.000 0.107 0.000 0.848 229 Q CA -0.406 55.453 55.803 0.093 0.000 0.974 229 Q CB 0.735 29.520 28.738 0.079 0.000 1.115 229 Q HN 0.151 nan 8.270 nan 0.000 0.494 230 A N 1.145 124.051 122.820 0.144 0.000 2.302 230 A HA 0.477 4.812 4.320 0.026 0.000 0.285 230 A C -0.243 177.388 177.584 0.079 0.000 1.105 230 A CA -0.362 51.748 52.037 0.123 0.000 0.816 230 A CB 0.581 19.703 19.000 0.203 0.000 1.067 230 A HN 0.192 nan 8.150 nan 0.000 0.489 231 R N 0.396 120.924 120.500 0.046 0.000 2.297 231 R HA 0.623 4.979 4.340 0.026 0.000 0.308 231 R C -1.111 175.190 176.300 0.002 0.000 1.029 231 R CA 0.103 56.227 56.100 0.041 0.000 0.929 231 R CB 0.744 31.084 30.300 0.067 0.000 1.046 231 R HN 0.678 nan 8.270 nan 0.000 0.461 232 I N 0.350 120.888 120.570 -0.053 0.000 2.994 232 I HA 0.361 4.547 4.170 0.026 0.000 0.306 232 I C -0.289 175.621 176.117 -0.345 0.000 1.195 232 I CA -0.534 60.687 61.300 -0.132 0.000 1.001 232 I CB 2.784 40.755 38.000 -0.048 0.000 1.244 232 I HN 0.464 nan 8.210 nan 0.000 0.437 233 T N 3.723 118.031 114.554 -0.410 0.000 2.868 233 T HA 0.658 5.024 4.350 0.026 0.000 0.306 233 T C -2.013 172.531 174.700 -0.260 0.000 1.224 233 T CA -0.409 61.384 62.100 -0.511 0.000 1.012 233 T CB 1.589 69.789 68.868 -1.113 0.000 1.221 233 T HN 0.373 nan 8.240 nan 0.000 0.499 234 L N 3.226 124.348 121.223 -0.167 0.000 2.341 234 L HA 0.775 5.130 4.340 0.026 0.000 0.278 234 L C -1.273 175.529 176.870 -0.113 0.000 1.005 234 L CA -0.360 54.444 54.840 -0.061 0.000 0.818 234 L CB 1.732 43.848 42.059 0.096 0.000 1.259 234 L HN 0.606 nan 8.230 nan 0.000 0.418 235 D N 6.317 126.648 120.400 -0.116 0.000 2.454 235 D HA 0.485 5.141 4.640 0.026 0.000 0.247 235 D C -2.273 173.912 176.300 -0.191 0.000 1.129 235 D CA -1.996 51.913 54.000 -0.151 0.000 0.877 235 D CB 1.989 42.751 40.800 -0.064 0.000 1.082 235 D HN 0.348 nan 8.370 nan 0.000 0.537 236 P HA 0.126 nan 4.420 nan 0.000 0.255 236 P C -0.423 176.692 177.300 -0.308 0.000 1.248 236 P CA -0.083 62.724 63.100 -0.489 0.000 0.807 236 P CB 0.130 31.058 31.700 -1.287 0.000 1.150 237 N N 0.087 118.664 118.700 -0.204 0.000 2.740 237 N HA -0.177 4.578 4.740 0.026 0.000 0.248 237 N C 0.986 176.431 175.510 -0.108 0.000 1.062 237 N CA 1.359 54.359 53.050 -0.084 0.000 0.704 237 N CB -1.803 36.706 38.487 0.037 0.000 0.968 237 N HN 0.413 nan 8.380 nan 0.000 0.547 238 G N -1.435 107.239 108.800 -0.209 0.000 2.168 238 G HA2 -0.348 3.628 3.960 0.026 0.000 0.263 238 G HA3 -0.348 3.628 3.960 0.026 0.000 0.263 238 G C 1.226 176.045 174.900 -0.135 0.000 0.977 238 G CA 1.281 46.281 45.100 -0.166 0.000 0.659 238 G HN 0.985 nan 8.290 nan 0.000 0.533 239 A N -0.537 122.168 122.820 -0.192 0.000 1.908 239 A HA 0.156 4.491 4.320 0.026 0.000 0.218 239 A C 1.321 178.946 177.584 0.067 0.000 1.181 239 A CA 1.435 53.424 52.037 -0.080 0.000 0.627 239 A CB -0.351 18.603 19.000 -0.077 0.000 0.818 239 A HN 0.689 nan 8.150 nan 0.000 0.445 240 W N 1.125 122.433 121.300 0.013 0.000 2.170 240 W HA 0.426 5.100 4.660 0.024 0.000 0.336 240 W C 0.991 177.522 176.519 0.020 0.000 1.283 240 W CA -0.715 56.642 57.345 0.019 0.000 1.224 240 W CB -0.326 29.153 29.460 0.032 0.000 1.132 240 W HN 0.376 nan 8.180 nan 0.000 0.571 241 S N 1.879 117.739 115.700 0.267 0.000 2.584 241 S HA 0.029 4.514 4.470 0.026 0.000 0.270 241 S C 0.950 175.666 174.600 0.192 0.000 1.346 241 S CA -0.537 57.764 58.200 0.167 0.000 1.018 241 S CB 0.885 64.149 63.200 0.107 0.000 0.899 241 S HN 0.462 nan 8.310 nan 0.000 0.542 242 L N 1.748 123.061 121.223 0.149 0.000 2.079 242 L HA -0.103 4.253 4.340 0.026 0.000 0.210 242 L C 1.982 178.951 176.870 0.165 0.000 1.081 242 L CA 1.952 56.897 54.840 0.176 0.000 0.752 242 L CB -1.270 40.856 42.059 0.111 0.000 0.896 242 L HN 0.742 nan 8.230 nan 0.000 0.433 243 N N 0.164 118.923 118.700 0.099 0.000 2.120 243 N HA -0.181 4.574 4.740 0.026 0.000 0.188 243 N C 1.725 177.267 175.510 0.054 0.000 1.024 243 N CA 1.786 54.873 53.050 0.061 0.000 0.852 243 N CB -0.203 38.301 38.487 0.028 0.000 1.003 243 N HN 0.589 nan 8.380 nan 0.000 0.424 244 E N 0.901 121.130 120.200 0.049 0.000 2.051 244 E HA -0.077 4.289 4.350 0.026 0.000 0.192 244 E C 2.041 178.628 176.600 -0.021 0.000 0.991 244 E CA 1.117 57.492 56.400 -0.041 0.000 0.799 244 E CB -0.159 29.478 29.700 -0.104 0.000 0.748 244 E HN 0.325 nan 8.360 nan 0.000 0.449 245 A N 1.399 124.344 122.820 0.209 0.000 1.917 245 A HA -0.231 4.104 4.320 0.026 0.000 0.219 245 A C 2.231 180.100 177.584 0.475 0.000 1.182 245 A CA 1.466 53.795 52.037 0.486 0.000 0.633 245 A CB -0.760 18.608 19.000 0.614 0.000 0.819 245 A HN 0.160 nan 8.150 nan 0.000 0.448 246 I N -0.639 120.106 120.570 0.291 0.000 2.179 246 I HA -0.278 3.907 4.170 0.026 0.000 0.242 246 I C 2.535 178.671 176.117 0.033 0.000 1.088 246 I CA 1.951 63.294 61.300 0.072 0.000 1.357 246 I CB -0.269 37.722 38.000 -0.014 0.000 1.051 246 I HN 0.410 nan 8.210 nan 0.000 0.409 247 K N 1.596 122.006 120.400 0.017 0.000 2.032 247 K HA -0.207 4.129 4.320 0.026 0.000 0.209 247 K C 2.125 178.739 176.600 0.023 0.000 1.048 247 K CA 1.754 58.035 56.287 -0.010 0.000 0.927 247 K CB -0.169 32.297 32.500 -0.056 0.000 0.712 247 K HN 0.240 nan 8.250 nan 0.000 0.441 248 I N 0.606 121.164 120.570 -0.020 0.000 2.127 248 I HA -0.210 3.975 4.170 0.026 0.000 0.241 248 I C 2.547 178.755 176.117 0.153 0.000 1.075 248 I CA 1.579 62.885 61.300 0.010 0.000 1.334 248 I CB -0.806 36.996 38.000 -0.330 0.000 1.040 248 I HN 0.439 nan 8.210 nan 0.000 0.405 249 G N 0.615 109.541 108.800 0.210 0.000 2.432 249 G HA2 -0.213 3.762 3.960 0.026 0.000 0.219 249 G HA3 -0.213 3.762 3.960 0.026 0.000 0.219 249 G C 1.756 176.707 174.900 0.086 0.000 1.135 249 G CA 0.475 45.705 45.100 0.217 0.000 0.767 249 G HN 0.319 nan 8.290 nan 0.000 0.550 250 K N -0.791 119.641 120.400 0.053 0.000 2.097 250 K HA -0.069 4.266 4.320 0.026 0.000 0.205 250 K C 2.081 178.733 176.600 0.087 0.000 1.050 250 K CA 1.054 57.359 56.287 0.031 0.000 0.938 250 K CB -0.305 32.204 32.500 0.015 0.000 0.718 250 K HN 0.516 nan 8.250 nan 0.000 0.442 251 Y N 1.132 121.423 120.300 -0.014 0.000 2.145 251 Y HA -0.157 4.408 4.550 0.025 0.000 0.286 251 Y C 1.598 177.501 175.900 0.005 0.000 1.145 251 Y CA 1.168 59.260 58.100 -0.013 0.000 1.148 251 Y CB 0.057 38.499 38.460 -0.030 0.000 0.981 251 Y HN -0.062 nan 8.280 nan 0.000 0.507 252 L N 1.073 122.164 121.223 -0.220 0.000 2.627 252 L HA -0.058 4.297 4.340 0.026 0.000 0.233 252 L C 2.064 178.866 176.870 -0.114 0.000 1.144 252 L CA 0.269 54.953 54.840 -0.261 0.000 0.892 252 L CB -0.350 41.664 42.059 -0.075 0.000 1.039 252 L HN 0.181 nan 8.230 nan 0.000 0.442 253 K N 1.577 121.938 120.400 -0.065 0.000 2.097 253 K HA -0.218 4.118 4.320 0.026 0.000 0.214 253 K C 1.672 178.256 176.600 -0.026 0.000 1.052 253 K CA 1.987 58.260 56.287 -0.024 0.000 0.932 253 K CB -0.579 31.912 32.500 -0.015 0.000 0.716 253 K HN 0.279 nan 8.250 nan 0.000 0.455 254 G N -1.882 106.888 108.800 -0.051 0.000 3.189 254 G HA2 0.049 4.025 3.960 0.026 0.000 0.225 254 G HA3 0.049 4.025 3.960 0.026 0.000 0.225 254 G C 0.854 175.732 174.900 -0.036 0.000 1.159 254 G CA 0.275 45.355 45.100 -0.033 0.000 0.763 254 G HN 0.305 nan 8.290 nan 0.000 0.549 255 S N -0.191 115.475 115.700 -0.057 0.000 2.506 255 S HA 0.274 4.759 4.470 0.026 0.000 0.230 255 S C 0.798 175.378 174.600 -0.032 0.000 1.066 255 S CA -0.278 57.892 58.200 -0.050 0.000 0.940 255 S CB 0.183 63.331 63.200 -0.086 0.000 0.818 255 S HN 0.163 nan 8.310 nan 0.000 0.518 256 L N 1.790 122.994 121.223 -0.032 0.000 2.331 256 L HA 0.370 4.726 4.340 0.026 0.000 0.278 256 L C 1.303 178.161 176.870 -0.020 0.000 1.106 256 L CA -0.531 54.279 54.840 -0.049 0.000 0.824 256 L CB 0.965 43.010 42.059 -0.024 0.000 1.142 256 L HN 0.202 nan 8.230 nan 0.000 0.443 257 A N 4.149 126.939 122.820 -0.050 0.000 1.970 257 A HA 0.029 4.364 4.320 0.026 0.000 0.216 257 A C 0.229 177.934 177.584 0.203 0.000 1.170 257 A CA 1.122 53.207 52.037 0.081 0.000 0.645 257 A CB -0.090 18.995 19.000 0.143 0.000 0.816 257 A HN 0.749 nan 8.150 nan 0.000 0.447 258 Y N -5.342 114.980 120.300 0.037 0.000 2.713 258 Y HA 0.639 5.204 4.550 0.026 0.000 0.335 258 Y C -0.736 175.203 175.900 0.065 0.000 1.222 258 Y CA -1.503 56.630 58.100 0.055 0.000 1.061 258 Y CB 0.586 39.062 38.460 0.027 0.000 1.314 258 Y HN 0.174 nan 8.280 nan 0.000 0.453 259 A N 1.555 124.517 122.820 0.237 0.000 2.267 259 A HA 0.498 4.834 4.320 0.026 0.000 0.315 259 A C -0.808 176.831 177.584 0.092 0.000 1.297 259 A CA -0.594 51.505 52.037 0.104 0.000 0.865 259 A CB 0.521 19.621 19.000 0.166 0.000 1.165 259 A HN 0.715 nan 8.150 nan 0.000 0.513 260 E N 3.204 123.428 120.200 0.041 0.000 2.105 260 E HA 0.213 4.578 4.350 0.026 0.000 0.285 260 E C -0.790 175.748 176.600 -0.104 0.000 1.055 260 E CA -0.404 56.028 56.400 0.053 0.000 0.843 260 E CB 0.196 29.958 29.700 0.104 0.000 1.067 260 E HN 0.642 nan 8.360 nan 0.000 0.398 261 D N 4.851 125.179 120.400 -0.120 0.000 2.735 261 D HA -0.143 4.512 4.640 0.026 0.000 0.235 261 D C -1.839 174.264 176.300 -0.327 0.000 1.175 261 D CA 0.222 54.111 54.000 -0.185 0.000 0.683 261 D CB -0.434 40.288 40.800 -0.131 0.000 1.008 261 D HN 0.503 nan 8.370 nan 0.000 0.416 262 P HA -0.099 nan 4.420 nan 0.000 0.217 262 P C 0.901 178.013 177.300 -0.313 0.000 1.150 262 P CA 1.236 64.043 63.100 -0.488 0.000 0.832 262 P CB 0.174 31.401 31.700 -0.788 0.000 0.787 263 C N -4.767 114.386 119.300 -0.245 0.000 3.335 263 C HA 0.940 5.416 4.460 0.026 0.000 0.356 263 C C 0.318 175.272 174.990 -0.060 0.000 1.570 263 C CA -0.321 58.654 59.018 -0.072 0.000 1.271 263 C CB 1.479 29.252 27.740 0.054 0.000 1.873 263 C HN 0.355 nan 8.230 nan 0.000 0.439 264 G N -0.690 108.109 108.800 -0.001 0.000 2.846 264 G HA2 0.815 4.790 3.960 0.026 0.000 0.299 264 G HA3 0.815 4.790 3.960 0.026 0.000 0.299 264 G C -0.548 174.381 174.900 0.048 0.000 1.242 264 G CA -0.084 45.023 45.100 0.011 0.000 0.800 264 G HN 1.812 nan 8.290 nan 0.000 0.538 265 A N -0.294 122.555 122.820 0.048 0.000 2.520 265 A HA 0.562 4.898 4.320 0.026 0.000 0.235 265 A C 0.355 177.987 177.584 0.081 0.000 1.065 265 A CA 1.226 53.307 52.037 0.073 0.000 0.764 265 A CB -0.238 18.790 19.000 0.045 0.000 1.002 265 A HN 1.373 nan 8.150 nan 0.000 0.502 266 E N 0.704 120.980 120.200 0.127 0.000 2.419 266 E HA 0.296 4.661 4.350 0.026 0.000 0.285 266 E C -0.716 176.013 176.600 0.215 0.000 1.079 266 E CA -0.608 55.868 56.400 0.126 0.000 0.864 266 E CB 0.052 29.814 29.700 0.104 0.000 1.216 266 E HN 0.665 nan 8.360 nan 0.000 0.428 267 Q N 0.785 120.677 119.800 0.153 0.000 2.481 267 Q HA -0.301 4.055 4.340 0.026 0.000 0.272 267 Q C 0.827 176.868 176.000 0.068 0.000 1.157 267 Q CA 1.348 57.259 55.803 0.181 0.000 0.935 267 Q CB -1.928 27.014 28.738 0.340 0.000 1.338 267 Q HN 1.490 nan 8.270 nan 0.000 0.494 268 G N -1.405 107.367 108.800 -0.046 0.000 2.225 268 G HA2 -0.328 3.647 3.960 0.026 0.000 0.254 268 G HA3 -0.328 3.647 3.960 0.026 0.000 0.254 268 G C -0.078 174.590 174.900 -0.386 0.000 0.988 268 G CA 0.267 45.216 45.100 -0.252 0.000 0.625 268 G HN 0.315 nan 8.290 nan 0.000 0.527 269 F N 2.456 122.408 119.950 0.003 0.000 2.385 269 F HA 0.613 5.150 4.527 0.017 0.000 0.336 269 F C 1.271 177.072 175.800 0.002 0.000 1.100 269 F CA -0.167 57.836 58.000 0.005 0.000 1.116 269 F CB 1.489 40.500 39.000 0.018 0.000 1.166 269 F HN 0.255 nan 8.300 nan 0.000 0.511 270 S N 1.274 117.071 115.700 0.162 0.000 2.624 270 S HA 0.329 4.814 4.470 0.026 0.000 0.263 270 S C 1.381 176.045 174.600 0.107 0.000 1.287 270 S CA -0.320 57.933 58.200 0.089 0.000 0.990 270 S CB 1.095 64.317 63.200 0.037 0.000 0.950 270 S HN 0.852 nan 8.310 nan 0.000 0.561 271 G N 0.639 109.480 108.800 0.068 0.000 2.442 271 G HA2 -0.184 3.792 3.960 0.026 0.000 0.219 271 G HA3 -0.184 3.792 3.960 0.026 0.000 0.219 271 G C 1.547 176.489 174.900 0.069 0.000 1.141 271 G CA 0.507 45.642 45.100 0.057 0.000 0.763 271 G HN 0.786 nan 8.290 nan 0.000 0.554 272 R N 0.287 120.835 120.500 0.080 0.000 2.092 272 R HA 0.020 4.375 4.340 0.026 0.000 0.231 272 R C 2.541 178.902 176.300 0.103 0.000 1.119 272 R CA 1.373 57.531 56.100 0.095 0.000 0.970 272 R CB -0.221 30.148 30.300 0.115 0.000 0.864 272 R HN 0.455 nan 8.270 nan 0.000 0.440 273 E N 0.046 120.315 120.200 0.116 0.000 2.047 273 E HA -0.145 4.221 4.350 0.026 0.000 0.191 273 E C 2.059 178.708 176.600 0.081 0.000 0.987 273 E CA 1.411 57.887 56.400 0.127 0.000 0.799 273 E CB 0.005 29.845 29.700 0.232 0.000 0.752 273 E HN 0.063 nan 8.360 nan 0.000 0.449 274 V N 1.521 121.489 119.914 0.090 0.000 2.261 274 V HA -0.301 3.834 4.120 0.026 0.000 0.246 274 V C 2.372 178.526 176.094 0.099 0.000 1.047 274 V CA 1.681 64.019 62.300 0.062 0.000 1.015 274 V CB -0.462 31.409 31.823 0.080 0.000 0.642 274 V HN 0.348 nan 8.190 nan 0.000 0.446 275 M N -0.199 119.457 119.600 0.094 0.000 2.202 275 M HA -0.178 4.318 4.480 0.026 0.000 0.262 275 M C 2.362 178.770 176.300 0.180 0.000 1.063 275 M CA 2.080 57.449 55.300 0.115 0.000 1.097 275 M CB -0.960 31.673 32.600 0.054 0.000 1.382 275 M HN 0.466 nan 8.290 nan 0.000 0.413 276 A N 0.399 123.297 122.820 0.130 0.000 1.930 276 A HA -0.151 4.184 4.320 0.026 0.000 0.217 276 A C 1.980 179.629 177.584 0.109 0.000 1.175 276 A CA 1.506 53.613 52.037 0.117 0.000 0.627 276 A CB -0.538 18.515 19.000 0.089 0.000 0.815 276 A HN 0.550 nan 8.150 nan 0.000 0.443 277 E N -1.285 118.969 120.200 0.089 0.000 2.072 277 E HA -0.134 4.232 4.350 0.026 0.000 0.191 277 E C 1.742 178.395 176.600 0.089 0.000 0.985 277 E CA 1.145 57.574 56.400 0.050 0.000 0.801 277 E CB -0.291 29.404 29.700 -0.009 0.000 0.750 277 E HN 0.708 nan 8.360 nan 0.000 0.452 278 F N 2.213 122.174 119.950 0.019 0.000 2.069 278 F HA -0.245 4.294 4.527 0.020 0.000 0.298 278 F C 2.444 178.273 175.800 0.047 0.000 1.113 278 F CA 1.829 59.855 58.000 0.043 0.000 1.214 278 F CB -0.104 38.937 39.000 0.069 0.000 0.978 278 F HN -0.216 nan 8.300 nan 0.000 0.474 279 R N 0.252 120.940 120.500 0.312 0.000 2.096 279 R HA -0.246 4.109 4.340 0.026 0.000 0.240 279 R C 2.617 178.908 176.300 -0.014 0.000 1.139 279 R CA 2.089 58.291 56.100 0.171 0.000 0.952 279 R CB -0.462 29.968 30.300 0.218 0.000 0.854 279 R HN 0.350 nan 8.270 nan 0.000 0.436 280 R N -0.449 120.050 120.500 -0.001 0.000 2.115 280 R HA -0.055 4.300 4.340 0.026 0.000 0.230 280 R C 1.965 178.219 176.300 -0.076 0.000 1.111 280 R CA 1.317 57.402 56.100 -0.025 0.000 0.976 280 R CB -0.136 30.161 30.300 -0.005 0.000 0.870 280 R HN 0.322 nan 8.270 nan 0.000 0.445 281 A N -0.294 122.448 122.820 -0.129 0.000 1.929 281 A HA -0.094 4.241 4.320 0.026 0.000 0.216 281 A C 2.051 179.514 177.584 -0.201 0.000 1.176 281 A CA 1.680 53.625 52.037 -0.153 0.000 0.628 281 A CB -0.395 18.511 19.000 -0.157 0.000 0.816 281 A HN 0.575 nan 8.150 nan 0.000 0.444 282 T N -5.396 108.963 114.554 -0.324 0.000 3.034 282 T HA 0.402 4.768 4.350 0.026 0.000 0.248 282 T C 1.488 176.091 174.700 -0.161 0.000 1.040 282 T CA 1.182 63.100 62.100 -0.303 0.000 1.107 282 T CB 0.047 68.563 68.868 -0.587 0.000 0.932 282 T HN 1.664 nan 8.240 nan 0.000 0.474 283 G N 1.421 110.146 108.800 -0.125 0.000 2.136 283 G HA2 -0.188 3.787 3.960 0.026 0.000 0.242 283 G HA3 -0.188 3.787 3.960 0.026 0.000 0.242 283 G C -0.142 174.759 174.900 0.002 0.000 0.989 283 G CA 0.219 45.295 45.100 -0.041 0.000 0.682 283 G HN 0.637 nan 8.290 nan 0.000 0.522 284 L N 0.989 122.219 121.223 0.011 0.000 2.325 284 L HA 0.473 4.828 4.340 0.026 0.000 0.279 284 L C -1.750 175.238 176.870 0.197 0.000 1.054 284 L CA -2.330 52.582 54.840 0.121 0.000 0.804 284 L CB 1.594 43.776 42.059 0.205 0.000 1.200 284 L HN -0.130 nan 8.230 nan 0.000 0.436 285 P HA 0.117 nan 4.420 nan 0.000 0.272 285 P C -0.744 176.708 177.300 0.252 0.000 1.223 285 P CA -0.241 62.971 63.100 0.186 0.000 0.784 285 P CB 0.738 32.537 31.700 0.164 0.000 0.923 286 T N -1.201 113.469 114.554 0.193 0.000 2.942 286 T HA 0.865 5.230 4.350 0.026 0.000 0.289 286 T C -0.724 174.026 174.700 0.083 0.000 1.044 286 T CA -0.872 61.333 62.100 0.175 0.000 1.023 286 T CB 1.889 70.844 68.868 0.144 0.000 1.123 286 T HN 0.430 nan 8.240 nan 0.000 0.512 287 A N 0.484 123.352 122.820 0.081 0.000 2.566 287 A HA 0.929 5.264 4.320 0.026 0.000 0.292 287 A C -0.328 177.267 177.584 0.019 0.000 1.112 287 A CA -0.881 51.153 52.037 -0.005 0.000 0.707 287 A CB 1.871 20.820 19.000 -0.084 0.000 1.302 287 A HN 1.170 nan 8.150 nan 0.000 0.409 288 T N 0.077 114.636 114.554 0.008 0.000 2.942 288 T HA 0.462 4.828 4.350 0.026 0.000 0.327 288 T C -1.117 173.623 174.700 0.067 0.000 1.360 288 T CA -0.111 62.007 62.100 0.031 0.000 1.055 288 T CB 0.888 69.775 68.868 0.032 0.000 1.261 288 T HN 0.970 nan 8.240 nan 0.000 0.485 289 N N 3.273 122.011 118.700 0.064 0.000 2.240 289 N HA 0.185 4.941 4.740 0.026 0.000 0.240 289 N C 0.527 176.001 175.510 -0.062 0.000 1.277 289 N CA -0.271 52.829 53.050 0.083 0.000 0.873 289 N CB 0.567 39.051 38.487 -0.005 0.000 1.222 289 N HN 0.530 nan 8.380 nan 0.000 0.507 290 M N 0.007 119.587 119.600 -0.032 0.000 2.312 290 M HA 0.320 4.815 4.480 0.026 0.000 0.260 290 M C 1.587 177.859 176.300 -0.046 0.000 1.253 290 M CA 0.311 55.564 55.300 -0.078 0.000 1.114 290 M CB 0.581 33.146 32.600 -0.058 0.000 1.660 290 M HN 0.090 nan 8.290 nan 0.000 0.581 291 I N -2.219 118.355 120.570 0.006 0.000 4.057 291 I HA 0.509 4.694 4.170 0.026 0.000 0.334 291 I C 0.503 176.664 176.117 0.074 0.000 1.308 291 I CA -0.142 61.176 61.300 0.031 0.000 1.125 291 I CB 0.515 38.538 38.000 0.040 0.000 1.034 291 I HN 0.015 nan 8.210 nan 0.000 0.401 292 A N 1.561 124.445 122.820 0.107 0.000 3.082 292 A HA 0.484 4.819 4.320 0.026 0.000 0.328 292 A C 0.601 178.368 177.584 0.306 0.000 1.089 292 A CA 0.077 52.227 52.037 0.188 0.000 0.802 292 A CB -0.407 18.705 19.000 0.187 0.000 1.138 292 A HN 0.379 nan 8.150 nan 0.000 0.474 293 T N -2.834 111.789 114.554 0.116 0.000 3.010 293 T HA 0.363 4.728 4.350 0.026 0.000 0.257 293 T C 0.138 174.452 174.700 -0.643 0.000 1.020 293 T CA 0.713 62.792 62.100 -0.035 0.000 0.938 293 T CB -0.281 68.408 68.868 -0.298 0.000 1.049 293 T HN 0.626 nan 8.240 nan 0.000 0.522 294 D N -1.596 118.491 120.400 -0.522 0.000 2.643 294 D HA 0.282 4.937 4.640 0.026 0.000 0.283 294 D C -0.013 176.180 176.300 -0.179 0.000 1.242 294 D CA -1.161 52.400 54.000 -0.732 0.000 0.863 294 D CB -0.012 40.574 40.800 -0.356 0.000 1.382 294 D HN 0.051 nan 8.370 nan 0.000 0.444 295 W N -0.236 121.112 121.300 0.080 0.000 2.402 295 W HA 0.090 4.760 4.660 0.015 0.000 0.286 295 W C 2.543 179.135 176.519 0.123 0.000 1.221 295 W CA 0.562 58.041 57.345 0.224 0.000 1.257 295 W CB -0.055 29.527 29.460 0.203 0.000 1.120 295 W HN 0.394 nan 8.180 nan 0.000 0.551 296 R N 0.905 121.566 120.500 0.268 0.000 2.091 296 R HA -0.220 4.135 4.340 0.026 0.000 0.238 296 R C 2.002 178.403 176.300 0.170 0.000 1.136 296 R CA 2.018 58.221 56.100 0.171 0.000 0.959 296 R CB -0.409 29.976 30.300 0.141 0.000 0.856 296 R HN 0.270 nan 8.270 nan 0.000 0.437 297 Q N -0.361 119.547 119.800 0.181 0.000 2.167 297 Q HA -0.189 4.166 4.340 0.026 0.000 0.202 297 Q C 2.052 178.180 176.000 0.212 0.000 0.970 297 Q CA 1.514 57.439 55.803 0.204 0.000 0.855 297 Q CB -0.118 28.696 28.738 0.126 0.000 0.911 297 Q HN 0.272 nan 8.270 nan 0.000 0.438 298 M N 0.606 120.350 119.600 0.240 0.000 2.117 298 M HA -0.067 4.429 4.480 0.026 0.000 0.262 298 M C 1.916 178.350 176.300 0.224 0.000 1.065 298 M CA 1.895 57.356 55.300 0.267 0.000 1.114 298 M CB -0.732 32.081 32.600 0.355 0.000 1.361 298 M HN 0.195 nan 8.290 nan 0.000 0.408 299 G N -0.842 108.054 108.800 0.160 0.000 2.446 299 G HA2 -0.245 3.731 3.960 0.026 0.000 0.217 299 G HA3 -0.245 3.731 3.960 0.026 0.000 0.217 299 G C 1.446 176.307 174.900 -0.065 0.000 1.168 299 G CA 1.169 46.276 45.100 0.012 0.000 0.771 299 G HN 0.587 nan 8.290 nan 0.000 0.551 300 H N 0.313 119.463 119.070 0.133 0.000 2.423 300 H HA -0.019 4.542 4.556 0.009 0.000 0.297 300 H C 2.872 178.263 175.328 0.104 0.000 1.075 300 H CA 1.519 57.629 56.048 0.104 0.000 1.342 300 H CB -0.585 29.231 29.762 0.090 0.000 1.395 300 H HN 0.252 nan 8.280 nan 0.000 0.530 301 T N 1.633 116.318 114.554 0.218 0.000 2.746 301 T HA -0.086 4.280 4.350 0.026 0.000 0.267 301 T C 2.423 177.209 174.700 0.143 0.000 1.039 301 T CA 0.783 62.986 62.100 0.171 0.000 1.142 301 T CB -0.259 68.705 68.868 0.161 0.000 0.866 301 T HN 0.203 nan 8.240 nan 0.000 0.444 302 L N 0.655 121.963 121.223 0.142 0.000 2.056 302 L HA -0.078 4.278 4.340 0.026 0.000 0.207 302 L C 2.867 179.783 176.870 0.076 0.000 1.078 302 L CA 0.935 55.842 54.840 0.111 0.000 0.749 302 L CB -0.633 41.502 42.059 0.127 0.000 0.901 302 L HN 0.218 nan 8.230 nan 0.000 0.433 303 S N 0.195 115.950 115.700 0.091 0.000 2.368 303 S HA -0.102 4.383 4.470 0.026 0.000 0.225 303 S C 1.916 176.567 174.600 0.085 0.000 1.030 303 S CA 1.251 59.501 58.200 0.083 0.000 0.999 303 S CB -0.219 63.054 63.200 0.122 0.000 0.844 303 S HN 0.297 nan 8.310 nan 0.000 0.459 304 L N 0.679 121.967 121.223 0.108 0.000 2.418 304 L HA 0.124 4.480 4.340 0.026 0.000 0.218 304 L C 0.399 177.317 176.870 0.081 0.000 1.125 304 L CA 0.317 55.215 54.840 0.096 0.000 0.835 304 L CB -0.365 41.763 42.059 0.115 0.000 0.953 304 L HN 0.276 nan 8.230 nan 0.000 0.454 305 Q N -0.444 119.405 119.800 0.080 0.000 2.464 305 Q HA -0.201 4.154 4.340 0.026 0.000 0.304 305 Q C 1.024 177.076 176.000 0.087 0.000 1.401 305 Q CA 0.414 56.261 55.803 0.074 0.000 0.806 305 Q CB -1.721 27.049 28.738 0.054 0.000 1.134 305 Q HN 0.383 nan 8.270 nan 0.000 0.411 306 S N -1.056 114.703 115.700 0.098 0.000 2.470 306 S HA 0.096 4.582 4.470 0.026 0.000 0.225 306 S C 0.681 175.341 174.600 0.100 0.000 1.006 306 S CA 0.587 58.849 58.200 0.104 0.000 0.934 306 S CB 0.700 63.963 63.200 0.104 0.000 0.778 306 S HN 0.303 nan 8.310 nan 0.000 0.517 307 V N 1.872 121.840 119.914 0.090 0.000 2.623 307 V HA 0.291 4.427 4.120 0.026 0.000 0.304 307 V C -0.622 175.509 176.094 0.061 0.000 1.054 307 V CA -0.670 61.673 62.300 0.072 0.000 0.882 307 V CB 2.048 33.910 31.823 0.064 0.000 1.002 307 V HN 0.092 nan 8.190 nan 0.000 0.424 308 D N 3.152 123.579 120.400 0.045 0.000 2.301 308 D HA 0.265 4.921 4.640 0.026 0.000 0.206 308 D C 0.121 176.411 176.300 -0.017 0.000 0.979 308 D CA 0.868 54.886 54.000 0.030 0.000 0.874 308 D CB 0.518 41.336 40.800 0.031 0.000 0.968 308 D HN 0.496 nan 8.370 nan 0.000 0.510 309 I N 1.360 121.889 120.570 -0.069 0.000 2.521 309 I HA 0.264 4.450 4.170 0.026 0.000 0.277 309 I C -2.633 173.397 176.117 -0.144 0.000 1.054 309 I CA -2.165 59.044 61.300 -0.152 0.000 1.117 309 I CB 2.201 39.999 38.000 -0.336 0.000 1.217 309 I HN -0.330 nan 8.210 nan 0.000 0.469 310 P HA 0.263 nan 4.420 nan 0.000 0.287 310 P C -0.594 176.552 177.300 -0.257 0.000 1.281 310 P CA -0.214 62.814 63.100 -0.121 0.000 0.781 310 P CB 0.778 32.421 31.700 -0.094 0.000 0.903 311 L N 2.856 123.975 121.223 -0.173 0.000 2.334 311 L HA 0.411 4.766 4.340 0.026 0.000 0.286 311 L C 0.819 177.575 176.870 -0.189 0.000 1.108 311 L CA -0.487 54.213 54.840 -0.234 0.000 0.875 311 L CB 0.217 42.243 42.059 -0.055 0.000 1.246 311 L HN 0.348 nan 8.230 nan 0.000 0.439 312 A N 2.381 124.907 122.820 -0.489 0.000 2.880 312 A HA 0.173 4.509 4.320 0.026 0.000 0.328 312 A C -0.087 177.271 177.584 -0.376 0.000 1.440 312 A CA -0.583 51.122 52.037 -0.553 0.000 1.068 312 A CB -0.188 18.267 19.000 -0.909 0.000 1.163 312 A HN 0.627 nan 8.150 nan 0.000 0.510 313 D N 3.409 123.591 120.400 -0.362 0.000 2.434 313 D HA 0.090 4.745 4.640 0.026 0.000 0.252 313 D C -1.311 174.860 176.300 -0.215 0.000 1.185 313 D CA -1.639 52.215 54.000 -0.244 0.000 0.886 313 D CB 1.180 41.932 40.800 -0.080 0.000 1.148 313 D HN 0.220 nan 8.370 nan 0.000 0.483 314 P HA -0.123 nan 4.420 nan 0.000 0.222 314 P C 0.637 177.902 177.300 -0.058 0.000 1.147 314 P CA 1.168 64.251 63.100 -0.028 0.000 0.790 314 P CB 0.078 31.755 31.700 -0.038 0.000 0.780 315 H N -0.839 118.323 119.070 0.153 0.000 2.423 315 H HA -0.059 4.512 4.556 0.025 0.000 0.297 315 H C 1.532 177.058 175.328 0.331 0.000 1.075 315 H CA 1.648 57.871 56.048 0.293 0.000 1.342 315 H CB -0.780 29.208 29.762 0.376 0.000 1.395 315 H HN 0.314 nan 8.280 nan 0.000 0.530 316 F N -4.368 115.763 119.950 0.303 0.000 2.678 316 F HA 0.265 4.806 4.527 0.023 0.000 0.305 316 F C 0.690 176.434 175.800 -0.093 0.000 1.090 316 F CA -0.581 57.410 58.000 -0.015 0.000 1.272 316 F CB -0.011 38.946 39.000 -0.071 0.000 1.060 316 F HN -0.047 nan 8.300 nan 0.000 0.576 317 W N 2.484 123.690 121.300 -0.158 0.000 2.870 317 W HA 0.286 4.958 4.660 0.020 0.000 0.358 317 W C 0.285 176.802 176.519 -0.004 0.000 1.043 317 W CA 0.941 58.230 57.345 -0.093 0.000 1.692 317 W CB 0.361 29.690 29.460 -0.218 0.000 1.100 317 W HN 0.231 nan 8.180 nan 0.000 0.557 318 T N -2.998 111.680 114.554 0.207 0.000 0.541 318 T HA -0.352 4.013 4.350 0.026 0.000 0.774 318 T C 0.515 175.303 174.700 0.147 0.000 0.992 318 T CA 0.687 62.884 62.100 0.161 0.000 4.077 318 T CB -0.748 68.223 68.868 0.171 0.000 2.303 318 T HN 0.109 nan 8.240 nan 0.000 0.398 319 M N 1.331 120.995 119.600 0.107 0.000 2.077 319 M HA -0.102 4.394 4.480 0.026 0.000 0.261 319 M C 2.797 179.153 176.300 0.095 0.000 1.070 319 M CA 2.568 57.920 55.300 0.086 0.000 1.125 319 M CB -0.510 32.130 32.600 0.067 0.000 1.339 319 M HN 0.801 nan 8.290 nan 0.000 0.409 320 Q N -0.245 119.624 119.800 0.114 0.000 2.170 320 Q HA -0.087 4.269 4.340 0.026 0.000 0.203 320 Q C 2.146 178.231 176.000 0.142 0.000 0.976 320 Q CA 1.337 57.205 55.803 0.108 0.000 0.858 320 Q CB -0.432 28.379 28.738 0.121 0.000 0.907 320 Q HN 0.692 nan 8.270 nan 0.000 0.433 321 G N 0.160 109.088 108.800 0.213 0.000 2.402 321 G HA2 -0.278 3.698 3.960 0.026 0.000 0.216 321 G HA3 -0.278 3.698 3.960 0.026 0.000 0.216 321 G C 1.452 176.465 174.900 0.188 0.000 1.162 321 G CA 0.860 46.160 45.100 0.334 0.000 0.777 321 G HN 0.358 nan 8.290 nan 0.000 0.539 322 S N -0.275 115.490 115.700 0.109 0.000 2.382 322 S HA -0.104 4.382 4.470 0.026 0.000 0.228 322 S C 2.477 177.034 174.600 -0.073 0.000 1.027 322 S CA 1.501 59.697 58.200 -0.007 0.000 0.991 322 S CB -0.231 63.042 63.200 0.122 0.000 0.823 322 S HN 0.113 nan 8.310 nan 0.000 0.469 323 V N 2.032 121.889 119.914 -0.095 0.000 2.427 323 V HA -0.082 4.053 4.120 0.026 0.000 0.248 323 V C 2.726 178.708 176.094 -0.186 0.000 1.051 323 V CA 1.737 63.894 62.300 -0.240 0.000 1.048 323 V CB -0.672 31.056 31.823 -0.157 0.000 0.666 323 V HN 0.435 nan 8.190 nan 0.000 0.456 324 R N -0.341 120.151 120.500 -0.014 0.000 2.096 324 R HA -0.124 4.231 4.340 0.026 0.000 0.235 324 R C 2.231 178.591 176.300 0.100 0.000 1.127 324 R CA 1.443 57.590 56.100 0.080 0.000 0.968 324 R CB -0.460 30.006 30.300 0.276 0.000 0.861 324 R HN 0.437 nan 8.270 nan 0.000 0.440 325 V N 0.811 120.726 119.914 0.001 0.000 2.358 325 V HA -0.228 3.908 4.120 0.026 0.000 0.246 325 V C 2.493 178.539 176.094 -0.080 0.000 1.047 325 V CA 1.871 64.101 62.300 -0.115 0.000 1.035 325 V CB -0.747 30.745 31.823 -0.550 0.000 0.658 325 V HN 0.374 nan 8.190 nan 0.000 0.452 326 A N -0.657 121.970 122.820 -0.321 0.000 1.883 326 A HA -0.325 4.011 4.320 0.026 0.000 0.217 326 A C 2.197 179.627 177.584 -0.258 0.000 1.186 326 A CA 2.194 53.871 52.037 -0.600 0.000 0.624 326 A CB -0.544 17.618 19.000 -1.397 0.000 0.822 326 A HN 0.625 nan 8.150 nan 0.000 0.444 327 Q N -1.356 118.309 119.800 -0.226 0.000 2.061 327 Q HA -0.207 4.148 4.340 0.026 0.000 0.204 327 Q C 2.237 178.164 176.000 -0.122 0.000 0.984 327 Q CA 1.829 57.554 55.803 -0.130 0.000 0.846 327 Q CB -0.301 28.365 28.738 -0.119 0.000 0.902 327 Q HN 0.847 nan 8.270 nan 0.000 0.421 328 M N -0.154 119.352 119.600 -0.157 0.000 2.159 328 M HA -0.183 4.313 4.480 0.026 0.000 0.263 328 M C 1.942 178.093 176.300 -0.249 0.000 1.063 328 M CA 1.440 56.541 55.300 -0.332 0.000 1.110 328 M CB -0.127 32.354 32.600 -0.199 0.000 1.374 328 M HN 0.293 nan 8.290 nan 0.000 0.411 329 C N 0.234 119.511 119.300 -0.038 0.000 2.429 329 C HA -0.169 4.307 4.460 0.026 0.000 0.277 329 C C 2.652 177.698 174.990 0.093 0.000 1.262 329 C CA 1.492 60.553 59.018 0.072 0.000 1.733 329 C CB -1.667 26.156 27.740 0.138 0.000 2.010 329 C HN 0.716 nan 8.230 nan 0.000 0.483 330 H N 1.273 120.321 119.070 -0.037 0.000 2.353 330 H HA -0.113 4.460 4.556 0.028 0.000 0.300 330 H C 2.005 177.327 175.328 -0.010 0.000 1.090 330 H CA 2.114 58.147 56.048 -0.024 0.000 1.327 330 H CB -0.243 29.482 29.762 -0.062 0.000 1.383 330 H HN 0.560 nan 8.280 nan 0.000 0.508 331 E N -0.996 119.117 120.200 -0.146 0.000 2.150 331 E HA -0.101 4.264 4.350 0.026 0.000 0.193 331 E C 1.063 177.728 176.600 0.108 0.000 0.985 331 E CA 0.749 57.048 56.400 -0.169 0.000 0.814 331 E CB 0.051 29.606 29.700 -0.242 0.000 0.752 331 E HN 0.436 nan 8.360 nan 0.000 0.466 332 F N -0.634 119.299 119.950 -0.028 0.000 2.727 332 F HA 0.311 4.872 4.527 0.057 0.000 0.302 332 F C 1.613 177.407 175.800 -0.011 0.000 1.097 332 F CA 0.441 58.436 58.000 -0.009 0.000 1.330 332 F CB 0.403 39.419 39.000 0.027 0.000 1.084 332 F HN 0.070 nan 8.300 nan 0.000 0.578 333 G N 0.696 109.588 108.800 0.153 0.000 2.141 333 G HA2 -0.258 3.718 3.960 0.026 0.000 0.242 333 G HA3 -0.258 3.718 3.960 0.026 0.000 0.242 333 G C 0.359 175.323 174.900 0.107 0.000 0.982 333 G CA 0.205 45.361 45.100 0.095 0.000 0.662 333 G HN 0.272 nan 8.290 nan 0.000 0.527 334 L N -0.364 120.940 121.223 0.135 0.000 2.642 334 L HA 0.736 5.092 4.340 0.026 0.000 0.229 334 L C 0.643 177.570 176.870 0.095 0.000 1.179 334 L CA -0.491 54.415 54.840 0.110 0.000 0.834 334 L CB 0.952 43.086 42.059 0.126 0.000 1.515 334 L HN 0.105 nan 8.230 nan 0.000 0.512 335 T N -0.880 113.711 114.554 0.062 0.000 2.840 335 T HA 0.217 4.582 4.350 0.026 0.000 0.287 335 T C -1.163 173.567 174.700 0.050 0.000 0.991 335 T CA -0.344 61.789 62.100 0.056 0.000 0.964 335 T CB 0.996 69.862 68.868 -0.004 0.000 0.954 335 T HN 0.418 nan 8.240 nan 0.000 0.438 336 W N 3.189 124.436 121.300 -0.088 0.000 2.261 336 W HA 0.613 5.286 4.660 0.021 0.000 0.323 336 W C 0.316 176.753 176.519 -0.136 0.000 1.243 336 W CA 0.367 57.637 57.345 -0.124 0.000 1.210 336 W CB 0.673 30.060 29.460 -0.120 0.000 1.149 336 W HN 0.854 nan 8.180 nan 0.000 0.562 337 G N 1.986 110.189 108.800 -0.995 0.000 2.788 337 G HA2 0.550 4.526 3.960 0.026 0.000 0.293 337 G HA3 0.550 4.526 3.960 0.026 0.000 0.293 337 G C -1.751 172.290 174.900 -1.432 0.000 1.392 337 G CA -0.781 43.706 45.100 -1.021 0.000 0.810 337 G HN 0.527 nan 8.290 nan 0.000 0.508 338 S N -1.605 113.559 115.700 -0.893 0.000 2.536 338 S HA 0.569 5.055 4.470 0.026 0.000 0.271 338 S C -1.142 173.271 174.600 -0.312 0.000 1.134 338 S CA -0.647 57.177 58.200 -0.625 0.000 0.897 338 S CB 1.282 64.119 63.200 -0.604 0.000 1.094 338 S HN 1.060 nan 8.310 nan 0.000 0.473 339 H N 1.848 120.793 119.070 -0.208 0.000 2.483 339 H HA 0.796 5.368 4.556 0.027 0.000 0.338 339 H C -0.184 175.181 175.328 0.062 0.000 1.152 339 H CA -0.132 55.913 56.048 -0.005 0.000 1.264 339 H CB 1.568 31.444 29.762 0.190 0.000 1.510 339 H HN 0.511 nan 8.280 nan 0.000 0.530 340 S N 2.362 117.716 115.700 -0.576 0.000 2.667 340 S HA 0.498 4.983 4.470 0.026 0.000 0.292 340 S C -1.233 173.268 174.600 -0.165 0.000 1.126 340 S CA -0.873 57.219 58.200 -0.180 0.000 0.881 340 S CB 1.180 64.499 63.200 0.197 0.000 1.132 340 S HN 0.898 nan 8.310 nan 0.000 0.492 341 N N 0.576 119.237 118.700 -0.064 0.000 2.321 341 N HA 0.420 5.175 4.740 0.026 0.000 0.290 341 N C -1.747 173.354 175.510 -0.683 0.000 1.212 341 N CA -0.880 51.943 53.050 -0.379 0.000 0.767 341 N CB 0.971 39.383 38.487 -0.124 0.000 1.494 341 N HN 0.650 nan 8.380 nan 0.000 0.479 342 N N 0.636 118.671 118.700 -1.109 0.000 2.357 342 N HA 0.083 4.839 4.740 0.026 0.000 0.257 342 N C -0.992 174.213 175.510 -0.508 0.000 1.250 342 N CA 0.687 53.177 53.050 -0.932 0.000 0.862 342 N CB 0.049 37.814 38.487 -1.204 0.000 1.066 342 N HN 0.548 nan 8.380 nan 0.000 0.468 343 H N -0.872 118.017 119.070 -0.301 0.000 2.966 343 H HA 0.551 5.123 4.556 0.026 0.000 0.330 343 H C -1.214 174.213 175.328 0.165 0.000 1.292 343 H CA -1.016 55.060 56.048 0.048 0.000 1.127 343 H CB 0.432 30.265 29.762 0.119 0.000 1.863 343 H HN 0.265 nan 8.280 nan 0.000 0.543 344 F N 0.262 120.528 119.950 0.526 0.000 2.294 344 F HA 0.139 4.682 4.527 0.026 0.000 0.319 344 F C 1.600 177.468 175.800 0.112 0.000 1.107 344 F CA -0.106 58.160 58.000 0.442 0.000 1.094 344 F CB 0.572 39.759 39.000 0.312 0.000 1.508 344 F HN 0.826 nan 8.300 nan 0.000 0.506 345 D N -0.134 120.316 120.400 0.083 0.000 2.264 345 D HA -0.152 4.504 4.640 0.026 0.000 0.208 345 D C 1.851 177.945 176.300 -0.342 0.000 0.966 345 D CA 1.452 55.199 54.000 -0.423 0.000 0.864 345 D CB -0.595 40.001 40.800 -0.339 0.000 0.933 345 D HN 0.471 nan 8.370 nan 0.000 0.499 346 I N 0.593 121.100 120.570 -0.106 0.000 2.252 346 I HA -0.211 3.975 4.170 0.026 0.000 0.245 346 I C 2.328 178.354 176.117 -0.153 0.000 1.102 346 I CA 0.868 62.091 61.300 -0.128 0.000 1.385 346 I CB -0.197 37.790 38.000 -0.022 0.000 1.064 346 I HN -0.072 nan 8.210 nan 0.000 0.414 347 S N 0.868 116.548 115.700 -0.033 0.000 2.383 347 S HA -0.147 4.339 4.470 0.026 0.000 0.227 347 S C 1.911 176.196 174.600 -0.525 0.000 1.026 347 S CA 1.069 59.268 58.200 -0.001 0.000 0.981 347 S CB -0.348 62.973 63.200 0.201 0.000 0.818 347 S HN 0.299 nan 8.310 nan 0.000 0.472 348 L N 2.064 122.851 121.223 -0.727 0.000 2.042 348 L HA -0.066 4.289 4.340 0.026 0.000 0.210 348 L C 2.296 178.493 176.870 -1.121 0.000 1.076 348 L CA 2.023 56.094 54.840 -1.282 0.000 0.749 348 L CB -1.046 40.483 42.059 -0.884 0.000 0.893 348 L HN 0.239 nan 8.230 nan 0.000 0.432 349 A N -0.804 121.492 122.820 -0.872 0.000 1.902 349 A HA -0.229 4.106 4.320 0.026 0.000 0.217 349 A C 2.303 179.732 177.584 -0.259 0.000 1.181 349 A CA 2.039 53.654 52.037 -0.702 0.000 0.623 349 A CB -0.573 17.985 19.000 -0.736 0.000 0.818 349 A HN 0.533 nan 8.150 nan 0.000 0.443 350 M N -0.803 118.649 119.600 -0.246 0.000 2.110 350 M HA -0.207 4.289 4.480 0.026 0.000 0.257 350 M C 2.161 178.461 176.300 0.000 0.000 1.071 350 M CA 2.547 57.804 55.300 -0.072 0.000 1.096 350 M CB -0.692 31.869 32.600 -0.065 0.000 1.300 350 M HN 0.718 nan 8.290 nan 0.000 0.411 351 F N -1.287 118.657 119.950 -0.010 0.000 2.293 351 F HA -0.033 4.511 4.527 0.027 0.000 0.300 351 F C 2.058 177.900 175.800 0.071 0.000 1.086 351 F CA 1.014 59.032 58.000 0.030 0.000 1.375 351 F CB -1.439 37.574 39.000 0.022 0.000 1.045 351 F HN -0.049 nan 8.300 nan 0.000 0.516 352 T N -0.191 114.350 114.554 -0.021 0.000 2.708 352 T HA -0.192 4.173 4.350 0.026 0.000 0.266 352 T C 1.513 176.208 174.700 -0.008 0.000 1.037 352 T CA 2.232 64.351 62.100 0.033 0.000 1.146 352 T CB -0.600 68.272 68.868 0.006 0.000 0.865 352 T HN 0.491 nan 8.240 nan 0.000 0.435 353 H N -0.076 119.050 119.070 0.094 0.000 2.353 353 H HA -0.017 4.554 4.556 0.025 0.000 0.300 353 H C 2.293 177.648 175.328 0.046 0.000 1.090 353 H CA 1.269 57.354 56.048 0.061 0.000 1.327 353 H CB -0.180 29.605 29.762 0.039 0.000 1.383 353 H HN 0.096 nan 8.280 nan 0.000 0.508 354 V N 0.530 120.556 119.914 0.186 0.000 2.261 354 V HA -0.267 3.868 4.120 0.026 0.000 0.246 354 V C 2.579 178.699 176.094 0.043 0.000 1.047 354 V CA 1.696 64.065 62.300 0.115 0.000 1.015 354 V CB -0.951 30.978 31.823 0.176 0.000 0.642 354 V HN 0.574 nan 8.190 nan 0.000 0.446 355 A N -0.026 122.929 122.820 0.225 0.000 2.019 355 A HA -0.081 4.254 4.320 0.026 0.000 0.219 355 A C 2.333 179.930 177.584 0.021 0.000 1.164 355 A CA 1.852 54.018 52.037 0.215 0.000 0.644 355 A CB -0.654 18.597 19.000 0.420 0.000 0.805 355 A HN 0.596 nan 8.150 nan 0.000 0.449 356 A N -0.721 122.115 122.820 0.028 0.000 2.067 356 A HA 0.303 4.638 4.320 0.026 0.000 0.219 356 A C 2.053 179.605 177.584 -0.052 0.000 1.158 356 A CA 1.562 53.595 52.037 -0.007 0.000 0.661 356 A CB -0.469 18.534 19.000 0.005 0.000 0.801 356 A HN 1.058 nan 8.150 nan 0.000 0.452 357 A N -1.139 121.624 122.820 -0.096 0.000 2.348 357 A HA 0.664 5.000 4.320 0.026 0.000 0.224 357 A C 1.058 178.479 177.584 -0.272 0.000 1.227 357 A CA 0.539 52.490 52.037 -0.143 0.000 0.885 357 A CB -0.470 18.468 19.000 -0.103 0.000 0.933 357 A HN 0.798 nan 8.150 nan 0.000 0.506 358 A N 1.622 124.209 122.820 -0.388 0.000 2.363 358 A HA 0.639 4.974 4.320 0.026 0.000 0.270 358 A C -2.655 174.717 177.584 -0.353 0.000 1.121 358 A CA -1.371 50.324 52.037 -0.570 0.000 0.800 358 A CB 0.202 18.578 19.000 -1.040 0.000 1.052 358 A HN 0.236 nan 8.150 nan 0.000 0.493 359 P HA 0.601 nan 4.420 nan 0.000 0.285 359 P C 0.598 177.597 177.300 -0.503 0.000 1.280 359 P CA 0.904 63.759 63.100 -0.408 0.000 0.862 359 P CB 1.460 32.872 31.700 -0.481 0.000 1.153 360 G N 1.434 109.904 108.800 -0.550 0.000 2.553 360 G HA2 -0.189 3.786 3.960 0.026 0.000 0.242 360 G HA3 -0.189 3.786 3.960 0.026 0.000 0.242 360 G C -1.103 173.737 174.900 -0.099 0.000 1.277 360 G CA -0.504 44.370 45.100 -0.376 0.000 0.910 360 G HN 0.646 nan 8.290 nan 0.000 0.576 361 K N 0.659 121.071 120.400 0.021 0.000 2.227 361 K HA 0.622 4.958 4.320 0.026 0.000 0.280 361 K C 0.562 177.203 176.600 0.067 0.000 1.041 361 K CA -0.106 56.205 56.287 0.041 0.000 0.905 361 K CB 1.308 33.841 32.500 0.054 0.000 1.068 361 K HN 0.742 nan 8.250 nan 0.000 0.470 362 I N -2.018 118.598 120.570 0.076 0.000 2.957 362 I HA 0.489 4.675 4.170 0.026 0.000 0.310 362 I C -0.086 176.065 176.117 0.058 0.000 1.063 362 I CA -0.844 60.532 61.300 0.126 0.000 1.033 362 I CB 2.133 40.286 38.000 0.255 0.000 1.230 362 I HN 0.321 nan 8.210 nan 0.000 0.447 363 T N 1.929 116.483 114.554 0.002 0.000 2.902 363 T HA 0.626 4.992 4.350 0.026 0.000 0.280 363 T C 0.186 174.848 174.700 -0.064 0.000 0.992 363 T CA -0.188 61.876 62.100 -0.062 0.000 1.015 363 T CB 0.959 69.723 68.868 -0.174 0.000 1.044 363 T HN 0.872 nan 8.240 nan 0.000 0.520 364 A N 3.847 126.634 122.820 -0.055 0.000 2.540 364 A HA 0.349 4.684 4.320 0.026 0.000 0.239 364 A C 0.380 177.889 177.584 -0.125 0.000 1.061 364 A CA -0.212 51.788 52.037 -0.062 0.000 0.758 364 A CB -0.325 18.633 19.000 -0.070 0.000 0.991 364 A HN 0.694 nan 8.150 nan 0.000 0.502 365 I N 2.587 123.092 120.570 -0.109 0.000 2.441 365 I HA 0.119 4.304 4.170 0.026 0.000 0.287 365 I C -0.008 175.978 176.117 -0.218 0.000 1.049 365 I CA -0.393 60.796 61.300 -0.185 0.000 1.381 365 I CB 0.580 38.527 38.000 -0.088 0.000 1.409 365 I HN 0.560 nan 8.210 nan 0.000 0.523 366 D N 3.912 124.128 120.400 -0.307 0.000 2.382 366 D HA 0.385 5.040 4.640 0.026 0.000 0.245 366 D C 0.387 176.558 176.300 -0.215 0.000 1.120 366 D CA 0.363 54.181 54.000 -0.304 0.000 0.890 366 D CB 1.047 41.649 40.800 -0.329 0.000 1.201 366 D HN 0.545 nan 8.370 nan 0.000 0.433 367 T N 0.267 114.846 114.554 0.041 0.000 3.012 367 T HA 0.228 4.594 4.350 0.026 0.000 0.330 367 T C -0.389 174.626 174.700 0.526 0.000 1.321 367 T CA -0.567 61.746 62.100 0.355 0.000 1.067 367 T CB 0.706 69.906 68.868 0.554 0.000 1.235 367 T HN 0.346 nan 8.240 nan 0.000 0.479 368 H N 2.218 121.627 119.070 0.566 0.000 2.539 368 H HA 0.273 4.844 4.556 0.025 0.000 0.269 368 H C 1.534 177.044 175.328 0.303 0.000 0.980 368 H CA 0.286 56.568 56.048 0.390 0.000 1.152 368 H CB 0.182 29.996 29.762 0.086 0.000 1.407 368 H HN 0.608 nan 8.280 nan 0.000 0.564 369 W N 2.003 123.399 121.300 0.160 0.000 2.277 369 W HA -0.346 4.329 4.660 0.025 0.000 0.327 369 W C 1.808 178.346 176.519 0.031 0.000 1.284 369 W CA 2.034 59.401 57.345 0.037 0.000 1.277 369 W CB -0.240 29.325 29.460 0.177 0.000 1.141 369 W HN 0.384 nan 8.180 nan 0.000 0.482 370 I N -1.836 118.660 120.570 -0.122 0.000 2.399 370 I HA -0.280 3.906 4.170 0.026 0.000 0.254 370 I C 1.881 177.996 176.117 -0.003 0.000 1.146 370 I CA 1.970 63.056 61.300 -0.356 0.000 1.412 370 I CB -1.336 36.206 38.000 -0.763 0.000 1.076 370 I HN -0.018 nan 8.210 nan 0.000 0.432 371 W N 1.142 122.525 121.300 0.138 0.000 2.418 371 W HA -0.052 4.623 4.660 0.025 0.000 0.292 371 W C 2.381 178.833 176.519 -0.111 0.000 1.213 371 W CA 0.598 57.977 57.345 0.057 0.000 1.283 371 W CB -0.428 28.978 29.460 -0.089 0.000 1.119 371 W HN 0.168 nan 8.180 nan 0.000 0.542 372 Q N -0.089 119.651 119.800 -0.101 0.000 2.384 372 Q HA 0.053 4.409 4.340 0.026 0.000 0.207 372 Q C 0.881 176.583 176.000 -0.496 0.000 0.904 372 Q CA 0.363 56.030 55.803 -0.228 0.000 0.933 372 Q CB -0.208 28.384 28.738 -0.245 0.000 1.077 372 Q HN 0.080 nan 8.270 nan 0.000 0.522 373 E N -0.339 119.377 120.200 -0.807 0.000 2.418 373 E HA 0.173 4.538 4.350 0.026 0.000 0.261 373 E C 0.785 177.252 176.600 -0.221 0.000 1.070 373 E CA 1.028 56.921 56.400 -0.844 0.000 0.931 373 E CB 0.419 29.650 29.700 -0.782 0.000 0.954 373 E HN 0.328 nan 8.360 nan 0.000 0.439 374 G N 3.969 112.713 108.800 -0.093 0.000 2.454 374 G HA2 -0.343 3.632 3.960 0.026 0.000 0.225 374 G HA3 -0.343 3.632 3.960 0.026 0.000 0.225 374 G C 0.562 175.359 174.900 -0.172 0.000 1.138 374 G CA 0.649 45.671 45.100 -0.130 0.000 0.667 374 G HN 0.640 nan 8.290 nan 0.000 0.512 375 N N 0.548 119.148 118.700 -0.165 0.000 2.194 375 N HA 0.273 5.028 4.740 0.026 0.000 0.231 375 N C 0.250 175.787 175.510 0.045 0.000 1.247 375 N CA 0.241 53.242 53.050 -0.083 0.000 0.884 375 N CB 0.384 38.784 38.487 -0.146 0.000 1.146 375 N HN 0.647 nan 8.380 nan 0.000 0.516 376 Q N 0.665 120.530 119.800 0.107 0.000 2.389 376 Q HA 0.570 4.926 4.340 0.026 0.000 0.277 376 Q C -0.995 175.256 176.000 0.418 0.000 1.082 376 Q CA -0.888 55.088 55.803 0.288 0.000 0.810 376 Q CB 3.208 32.166 28.738 0.367 0.000 1.374 376 Q HN 0.379 nan 8.270 nan 0.000 0.422 377 R N 0.977 121.749 120.500 0.453 0.000 2.833 377 R HA 0.233 4.588 4.340 0.026 0.000 0.259 377 R C -1.428 174.990 176.300 0.196 0.000 1.047 377 R CA -0.586 55.777 56.100 0.437 0.000 0.916 377 R CB 0.117 30.633 30.300 0.360 0.000 1.259 377 R HN 0.696 nan 8.270 nan 0.000 0.482 378 L N 0.618 121.907 121.223 0.109 0.000 2.701 378 L HA 0.221 4.576 4.340 0.026 0.000 0.238 378 L C 0.706 177.564 176.870 -0.021 0.000 1.106 378 L CA 0.532 55.328 54.840 -0.074 0.000 0.898 378 L CB 0.993 42.913 42.059 -0.233 0.000 1.188 378 L HN 0.893 nan 8.230 nan 0.000 0.508 379 T N -4.528 110.045 114.554 0.032 0.000 2.940 379 T HA 0.329 4.694 4.350 0.026 0.000 0.288 379 T C 0.878 175.614 174.700 0.060 0.000 1.045 379 T CA -0.826 61.287 62.100 0.022 0.000 1.018 379 T CB 2.106 70.969 68.868 -0.009 0.000 1.151 379 T HN -0.143 nan 8.240 nan 0.000 0.529 380 K N 0.609 121.040 120.400 0.052 0.000 2.026 380 K HA -0.035 4.300 4.320 0.026 0.000 0.208 380 K C 0.262 176.919 176.600 0.094 0.000 1.048 380 K CA 1.440 57.766 56.287 0.066 0.000 0.929 380 K CB -0.090 32.440 32.500 0.050 0.000 0.713 380 K HN 0.718 nan 8.250 nan 0.000 0.439 381 E N 1.051 121.317 120.200 0.111 0.000 2.873 381 E HA 0.214 4.580 4.350 0.026 0.000 0.232 381 E C -2.631 174.088 176.600 0.198 0.000 1.123 381 E CA -1.774 54.714 56.400 0.147 0.000 0.809 381 E CB 1.402 31.179 29.700 0.127 0.000 1.366 381 E HN 0.033 nan 8.360 nan 0.000 0.400 382 P HA -0.076 nan 4.420 nan 0.000 0.265 382 P C -0.318 177.167 177.300 0.307 0.000 1.187 382 P CA 0.445 63.656 63.100 0.185 0.000 0.766 382 P CB 0.399 32.297 31.700 0.331 0.000 0.820 383 F N 0.992 120.924 119.950 -0.031 0.000 2.545 383 F HA 0.043 4.585 4.527 0.025 0.000 0.348 383 F C 1.491 177.337 175.800 0.077 0.000 1.163 383 F CA -0.091 57.896 58.000 -0.022 0.000 1.331 383 F CB 0.515 39.445 39.000 -0.116 0.000 1.138 383 F HN 0.239 nan 8.300 nan 0.000 0.602 384 E N 2.286 122.650 120.200 0.274 0.000 2.227 384 E HA 0.436 4.801 4.350 0.026 0.000 0.268 384 E C -0.941 175.775 176.600 0.193 0.000 0.907 384 E CA -0.825 55.731 56.400 0.260 0.000 0.786 384 E CB 2.675 32.489 29.700 0.190 0.000 1.191 384 E HN 0.399 nan 8.360 nan 0.000 0.411 385 I N 2.784 123.492 120.570 0.229 0.000 2.315 385 I HA 0.253 4.438 4.170 0.026 0.000 0.291 385 I C -0.378 175.770 176.117 0.051 0.000 1.006 385 I CA -0.363 61.012 61.300 0.126 0.000 1.265 385 I CB 0.548 38.606 38.000 0.096 0.000 1.387 385 I HN 0.225 nan 8.210 nan 0.000 0.475 386 K N 4.575 124.959 120.400 -0.026 0.000 2.541 386 K HA 0.495 4.830 4.320 0.026 0.000 0.250 386 K C 0.318 176.846 176.600 -0.121 0.000 0.950 386 K CA -0.739 55.499 56.287 -0.080 0.000 0.805 386 K CB 2.043 34.514 32.500 -0.047 0.000 1.166 386 K HN 0.829 nan 8.250 nan 0.000 0.430 387 G N 1.550 110.235 108.800 -0.192 0.000 2.160 387 G HA2 -0.240 3.735 3.960 0.026 0.000 0.251 387 G HA3 -0.240 3.735 3.960 0.026 0.000 0.251 387 G C 0.806 175.612 174.900 -0.157 0.000 1.008 387 G CA 0.687 45.685 45.100 -0.169 0.000 0.724 387 G HN 1.271 nan 8.290 nan 0.000 0.514 388 G N -2.097 106.548 108.800 -0.259 0.000 2.199 388 G HA2 -0.191 3.784 3.960 0.026 0.000 0.254 388 G HA3 -0.191 3.784 3.960 0.026 0.000 0.254 388 G C 0.359 175.252 174.900 -0.012 0.000 0.982 388 G CA 0.769 45.772 45.100 -0.161 0.000 0.632 388 G HN 1.421 nan 8.290 nan 0.000 0.529 389 L N 0.544 121.750 121.223 -0.030 0.000 2.334 389 L HA 0.762 5.117 4.340 0.026 0.000 0.275 389 L C 0.161 177.043 176.870 0.019 0.000 1.036 389 L CA -1.314 53.531 54.840 0.008 0.000 0.807 389 L CB 2.172 44.226 42.059 -0.008 0.000 1.231 389 L HN -0.062 nan 8.230 nan 0.000 0.438 390 V N 1.843 121.779 119.914 0.036 0.000 2.409 390 V HA 0.319 4.454 4.120 0.026 0.000 0.291 390 V C -0.280 175.783 176.094 -0.051 0.000 1.020 390 V CA -0.861 61.454 62.300 0.025 0.000 0.848 390 V CB 1.456 33.340 31.823 0.102 0.000 0.990 390 V HN 0.615 nan 8.190 nan 0.000 0.430 391 Q N 2.842 122.567 119.800 -0.125 0.000 2.286 391 Q HA 0.360 4.715 4.340 0.026 0.000 0.257 391 Q C -0.364 175.462 176.000 -0.291 0.000 0.941 391 Q CA -0.251 55.448 55.803 -0.173 0.000 0.912 391 Q CB 1.926 30.561 28.738 -0.172 0.000 1.192 391 Q HN 0.575 nan 8.270 nan 0.000 0.410 392 V N 6.107 125.888 119.914 -0.222 0.000 2.455 392 V HA 0.164 4.300 4.120 0.026 0.000 0.273 392 V C -1.851 174.098 176.094 -0.241 0.000 1.045 392 V CA -1.301 60.836 62.300 -0.272 0.000 0.976 392 V CB 0.555 32.280 31.823 -0.164 0.000 0.993 392 V HN 0.628 nan 8.190 nan 0.000 0.475 393 P HA 0.226 nan 4.420 nan 0.000 0.272 393 P C 0.487 177.777 177.300 -0.016 0.000 1.223 393 P CA -0.254 62.748 63.100 -0.163 0.000 0.784 393 P CB 1.159 32.771 31.700 -0.146 0.000 0.923 394 E N 0.427 120.613 120.200 -0.023 0.000 2.400 394 E HA -0.018 4.348 4.350 0.026 0.000 0.195 394 E C 0.340 176.944 176.600 0.007 0.000 1.012 394 E CA 0.167 56.567 56.400 -0.000 0.000 0.875 394 E CB 0.203 29.892 29.700 -0.018 0.000 0.859 394 E HN 0.504 nan 8.360 nan 0.000 0.498 395 K N 1.886 122.289 120.400 0.006 0.000 2.455 395 K HA 0.082 4.418 4.320 0.026 0.000 0.269 395 K C -2.537 174.062 176.600 -0.002 0.000 0.972 395 K CA -1.182 55.105 56.287 0.000 0.000 0.938 395 K CB -0.527 31.976 32.500 0.006 0.000 0.931 395 K HN -0.236 nan 8.250 nan 0.000 0.507 396 P HA 0.038 nan 4.420 nan 0.000 0.272 396 P C 0.554 177.810 177.300 -0.072 0.000 1.223 396 P CA 0.664 63.731 63.100 -0.055 0.000 0.784 396 P CB 0.671 32.334 31.700 -0.061 0.000 0.923 397 G N 0.902 109.636 108.800 -0.111 0.000 2.552 397 G HA2 -0.302 3.674 3.960 0.026 0.000 0.265 397 G HA3 -0.302 3.674 3.960 0.026 0.000 0.265 397 G C 0.700 175.483 174.900 -0.196 0.000 1.234 397 G CA 0.132 45.150 45.100 -0.137 0.000 0.944 397 G HN 0.472 nan 8.290 nan 0.000 0.568 398 L N 1.878 123.037 121.223 -0.107 0.000 2.478 398 L HA 0.326 4.681 4.340 0.026 0.000 0.223 398 L C 2.445 179.475 176.870 0.267 0.000 1.140 398 L CA 1.253 56.091 54.840 -0.003 0.000 0.842 398 L CB -0.471 41.596 42.059 0.014 0.000 0.953 398 L HN 2.115 nan 8.230 nan 0.000 0.452 399 G N 0.625 109.526 108.800 0.168 0.000 2.147 399 G HA2 -0.232 3.743 3.960 0.026 0.000 0.244 399 G HA3 -0.232 3.743 3.960 0.026 0.000 0.244 399 G C 0.130 175.190 174.900 0.266 0.000 1.005 399 G CA 0.267 45.508 45.100 0.236 0.000 0.713 399 G HN 0.323 nan 8.290 nan 0.000 0.515 400 V N -3.500 116.497 119.914 0.139 0.000 3.001 400 V HA 0.927 5.063 4.120 0.026 0.000 0.314 400 V C -0.388 175.724 176.094 0.029 0.000 1.099 400 V CA -1.039 61.309 62.300 0.080 0.000 0.989 400 V CB 2.312 34.116 31.823 -0.031 0.000 1.040 400 V HN 0.376 nan 8.190 nan 0.000 0.434 401 E N 2.422 122.636 120.200 0.024 0.000 2.220 401 E HA 0.477 4.843 4.350 0.026 0.000 0.256 401 E C -0.886 175.713 176.600 -0.001 0.000 0.881 401 E CA -0.782 55.623 56.400 0.008 0.000 0.766 401 E CB 1.926 31.636 29.700 0.017 0.000 1.187 401 E HN 0.898 nan 8.360 nan 0.000 0.419 402 I N 3.129 123.689 120.570 -0.015 0.000 2.754 402 I HA 0.022 4.208 4.170 0.026 0.000 0.285 402 I C -0.247 175.859 176.117 -0.017 0.000 1.166 402 I CA 0.336 61.621 61.300 -0.025 0.000 1.417 402 I CB 0.595 38.573 38.000 -0.037 0.000 1.382 402 I HN 0.532 nan 8.210 nan 0.000 0.588 403 D N 8.023 128.411 120.400 -0.020 0.000 2.485 403 D HA 0.119 4.774 4.640 0.026 0.000 0.229 403 D C 0.902 177.186 176.300 -0.027 0.000 1.101 403 D CA -0.445 53.548 54.000 -0.012 0.000 0.906 403 D CB 1.072 41.874 40.800 0.004 0.000 1.019 403 D HN 0.496 nan 8.370 nan 0.000 0.516 404 M N 1.571 121.156 119.600 -0.025 0.000 2.267 404 M HA -0.140 4.355 4.480 0.026 0.000 0.263 404 M C 0.996 177.281 176.300 -0.026 0.000 1.063 404 M CA 1.129 56.409 55.300 -0.033 0.000 1.090 404 M CB -0.450 32.133 32.600 -0.029 0.000 1.392 404 M HN 0.329 nan 8.290 nan 0.000 0.422 405 D N -0.107 120.286 120.400 -0.012 0.000 2.097 405 D HA -0.130 4.525 4.640 0.026 0.000 0.197 405 D C 2.179 178.477 176.300 -0.004 0.000 0.984 405 D CA 0.957 54.955 54.000 -0.003 0.000 0.826 405 D CB -0.204 40.600 40.800 0.006 0.000 0.973 405 D HN 0.355 nan 8.370 nan 0.000 0.460 406 Q N 0.564 120.358 119.800 -0.010 0.000 2.084 406 Q HA -0.073 4.283 4.340 0.026 0.000 0.202 406 Q C 2.558 178.522 176.000 -0.060 0.000 0.978 406 Q CA 0.533 56.326 55.803 -0.017 0.000 0.844 406 Q CB -0.530 28.201 28.738 -0.013 0.000 0.898 406 Q HN 0.216 nan 8.270 nan 0.000 0.426 407 V N 1.088 120.953 119.914 -0.082 0.000 2.295 407 V HA -0.262 3.874 4.120 0.026 0.000 0.246 407 V C 2.314 178.380 176.094 -0.048 0.000 1.049 407 V CA 1.511 63.743 62.300 -0.114 0.000 1.024 407 V CB -0.462 31.291 31.823 -0.115 0.000 0.648 407 V HN 0.323 nan 8.190 nan 0.000 0.447 408 M N -0.322 119.270 119.600 -0.014 0.000 2.229 408 M HA -0.121 4.375 4.480 0.026 0.000 0.264 408 M C 2.047 178.385 176.300 0.063 0.000 1.063 408 M CA 1.543 56.871 55.300 0.047 0.000 1.114 408 M CB -1.129 31.490 32.600 0.031 0.000 1.387 408 M HN 0.392 nan 8.290 nan 0.000 0.420 409 K N 0.067 120.481 120.400 0.024 0.000 2.062 409 K HA 0.032 4.367 4.320 0.026 0.000 0.205 409 K C 2.146 178.756 176.600 0.017 0.000 1.051 409 K CA 1.353 57.654 56.287 0.024 0.000 0.941 409 K CB -0.325 32.196 32.500 0.034 0.000 0.719 409 K HN 0.257 nan 8.250 nan 0.000 0.440 410 A N 1.518 124.333 122.820 -0.007 0.000 1.933 410 A HA -0.224 4.112 4.320 0.026 0.000 0.218 410 A C 2.052 179.636 177.584 -0.000 0.000 1.175 410 A CA 1.859 53.878 52.037 -0.030 0.000 0.628 410 A CB -0.747 18.145 19.000 -0.179 0.000 0.814 410 A HN 0.423 nan 8.150 nan 0.000 0.444 411 H N -0.155 118.863 119.070 -0.087 0.000 2.321 411 H HA -0.021 4.551 4.556 0.026 0.000 0.300 411 H C 2.153 177.481 175.328 0.001 0.000 1.087 411 H CA 2.988 58.993 56.048 -0.072 0.000 1.319 411 H CB -0.418 29.285 29.762 -0.097 0.000 1.379 411 H HN 0.455 nan 8.280 nan 0.000 0.501 412 E N 1.027 121.096 120.200 -0.219 0.000 2.118 412 E HA -0.129 4.236 4.350 0.026 0.000 0.195 412 E C 2.278 178.756 176.600 -0.203 0.000 0.992 412 E CA 1.246 57.489 56.400 -0.261 0.000 0.804 412 E CB -1.091 28.547 29.700 -0.104 0.000 0.741 412 E HN 0.508 nan 8.360 nan 0.000 0.458 413 L N -0.909 120.242 121.223 -0.120 0.000 2.083 413 L HA -0.076 4.280 4.340 0.026 0.000 0.209 413 L C 2.490 179.259 176.870 -0.168 0.000 1.083 413 L CA 2.234 57.002 54.840 -0.120 0.000 0.752 413 L CB -0.462 41.547 42.059 -0.083 0.000 0.899 413 L HN 0.539 nan 8.230 nan 0.000 0.433 414 Y N -0.744 119.395 120.300 -0.268 0.000 2.200 414 Y HA -0.224 4.342 4.550 0.025 0.000 0.290 414 Y C 2.533 178.288 175.900 -0.241 0.000 1.137 414 Y CA 1.709 59.664 58.100 -0.242 0.000 1.163 414 Y CB -0.043 38.315 38.460 -0.170 0.000 0.988 414 Y HN 0.238 nan 8.280 nan 0.000 0.518 415 Q N 0.842 120.564 119.800 -0.129 0.000 2.046 415 Q HA -0.187 4.169 4.340 0.026 0.000 0.200 415 Q C 2.235 178.088 176.000 -0.245 0.000 0.975 415 Q CA 1.702 57.396 55.803 -0.182 0.000 0.836 415 Q CB -0.465 28.123 28.738 -0.250 0.000 0.896 415 Q HN 0.511 nan 8.270 nan 0.000 0.428 416 K N 0.177 120.404 120.400 -0.287 0.000 1.977 416 K HA -0.189 4.147 4.320 0.026 0.000 0.218 416 K C 1.722 178.037 176.600 -0.475 0.000 1.051 416 K CA 1.549 57.605 56.287 -0.385 0.000 0.953 416 K CB -0.214 32.002 32.500 -0.474 0.000 0.727 416 K HN 0.308 nan 8.250 nan 0.000 0.445 417 H N -0.389 118.467 119.070 -0.357 0.000 2.567 417 H HA 0.031 4.603 4.556 0.026 0.000 0.276 417 H C 0.583 175.716 175.328 -0.325 0.000 1.016 417 H CA 0.920 56.747 56.048 -0.368 0.000 1.186 417 H CB -0.400 29.006 29.762 -0.592 0.000 1.351 417 H HN 0.638 nan 8.280 nan 0.000 0.605 418 G N 1.527 110.160 108.800 -0.279 0.000 2.372 418 G HA2 -0.265 3.710 3.960 0.026 0.000 0.290 418 G HA3 -0.265 3.710 3.960 0.026 0.000 0.290 418 G C 0.076 174.764 174.900 -0.353 0.000 0.965 418 G CA 0.292 45.225 45.100 -0.279 0.000 1.263 418 G HN 0.249 nan 8.290 nan 0.000 0.498 419 L N -0.284 120.548 121.223 -0.651 0.000 2.657 419 L HA 0.984 5.340 4.340 0.026 0.000 0.240 419 L C 1.488 177.987 176.870 -0.619 0.000 1.151 419 L CA 0.094 54.559 54.840 -0.625 0.000 0.831 419 L CB 0.629 42.323 42.059 -0.607 0.000 1.539 419 L HN 0.661 nan 8.230 nan 0.000 0.511 420 G N -1.541 107.094 108.800 -0.275 0.000 2.600 420 G HA2 0.406 4.381 3.960 0.026 0.000 0.072 420 G HA3 0.406 4.381 3.960 0.026 0.000 0.072 420 G C -1.374 173.563 174.900 0.063 0.000 1.051 420 G CA -0.076 45.039 45.100 0.025 0.000 1.230 420 G HN 0.779 nan 8.290 nan 0.000 0.547 421 A N 0.629 123.476 122.820 0.046 0.000 2.488 421 A HA 0.591 4.927 4.320 0.026 0.000 0.249 421 A C 0.858 178.447 177.584 0.007 0.000 1.083 421 A CA 0.356 52.420 52.037 0.045 0.000 0.768 421 A CB 0.025 19.066 19.000 0.068 0.000 1.017 421 A HN 0.859 nan 8.150 nan 0.000 0.496 422 R N 1.642 122.115 120.500 -0.045 0.000 2.538 422 R HA 0.067 4.423 4.340 0.026 0.000 0.282 422 R C -1.193 175.070 176.300 -0.060 0.000 1.009 422 R CA 0.495 56.493 56.100 -0.170 0.000 1.063 422 R CB 0.275 30.267 30.300 -0.512 0.000 0.945 422 R HN 0.693 nan 8.270 nan 0.000 0.414 423 D N 3.271 123.638 120.400 -0.056 0.000 2.330 423 D HA 0.122 4.778 4.640 0.026 0.000 0.249 423 D C -0.765 175.547 176.300 0.020 0.000 1.306 423 D CA -0.533 53.488 54.000 0.035 0.000 0.956 423 D CB 1.187 42.019 40.800 0.053 0.000 1.261 423 D HN 0.507 nan 8.370 nan 0.000 0.544 424 D N 1.682 122.103 120.400 0.035 0.000 2.378 424 D HA 0.060 4.716 4.640 0.026 0.000 0.227 424 D C 1.689 178.010 176.300 0.036 0.000 1.012 424 D CA 0.549 54.567 54.000 0.029 0.000 0.905 424 D CB 0.431 41.276 40.800 0.075 0.000 0.895 424 D HN 0.482 nan 8.370 nan 0.000 0.532 425 A N 0.079 122.978 122.820 0.132 0.000 2.030 425 A HA -0.006 4.329 4.320 0.026 0.000 0.215 425 A C 1.981 179.633 177.584 0.113 0.000 1.164 425 A CA 0.260 52.429 52.037 0.220 0.000 0.697 425 A CB -0.266 18.983 19.000 0.416 0.000 0.827 425 A HN 0.121 nan 8.150 nan 0.000 0.457 426 M N 0.489 120.140 119.600 0.084 0.000 2.163 426 M HA -0.191 4.304 4.480 0.026 0.000 0.258 426 M C 2.131 178.478 176.300 0.078 0.000 1.071 426 M CA 2.387 57.727 55.300 0.068 0.000 1.093 426 M CB -1.411 31.236 32.600 0.078 0.000 1.285 426 M HN 0.390 nan 8.290 nan 0.000 0.420 427 G N 0.173 109.050 108.800 0.128 0.000 2.491 427 G HA2 -0.321 3.654 3.960 0.026 0.000 0.218 427 G HA3 -0.321 3.654 3.960 0.026 0.000 0.218 427 G C 1.383 176.351 174.900 0.113 0.000 1.180 427 G CA 1.423 46.663 45.100 0.233 0.000 0.774 427 G HN 0.450 nan 8.290 nan 0.000 0.562 428 M N 0.644 120.191 119.600 -0.089 0.000 2.128 428 M HA -0.223 4.272 4.480 0.026 0.000 0.253 428 M C 2.666 178.903 176.300 -0.105 0.000 1.079 428 M CA 1.603 56.742 55.300 -0.268 0.000 1.082 428 M CB -0.519 31.686 32.600 -0.658 0.000 1.335 428 M HN 0.255 nan 8.290 nan 0.000 0.401 429 Q N -1.102 118.646 119.800 -0.086 0.000 2.077 429 Q HA -0.213 4.143 4.340 0.026 0.000 0.206 429 Q C 2.061 177.946 176.000 -0.192 0.000 0.989 429 Q CA 2.136 57.847 55.803 -0.154 0.000 0.853 429 Q CB -1.152 27.418 28.738 -0.280 0.000 0.907 429 Q HN 0.690 nan 8.270 nan 0.000 0.418 430 Y N -0.001 120.315 120.300 0.026 0.000 2.639 430 Y HA -0.110 4.456 4.550 0.026 0.000 0.297 430 Y C 1.799 177.699 175.900 -0.000 0.000 1.151 430 Y CA 0.285 58.397 58.100 0.019 0.000 1.335 430 Y CB -0.014 38.460 38.460 0.023 0.000 0.994 430 Y HN 0.026 nan 8.280 nan 0.000 0.548 431 L N -1.467 119.805 121.223 0.082 0.000 2.467 431 L HA 0.229 4.584 4.340 0.026 0.000 0.213 431 L C 0.177 177.070 176.870 0.038 0.000 1.053 431 L CA 0.593 55.454 54.840 0.035 0.000 0.847 431 L CB 0.449 42.484 42.059 -0.039 0.000 1.075 431 L HN -0.058 nan 8.230 nan 0.000 0.479 432 I N 1.704 122.304 120.570 0.050 0.000 2.542 432 I HA 0.267 4.453 4.170 0.026 0.000 0.278 432 I C -2.377 173.821 176.117 0.136 0.000 1.069 432 I CA -1.878 59.495 61.300 0.122 0.000 1.100 432 I CB 1.787 39.928 38.000 0.235 0.000 1.204 432 I HN -0.133 nan 8.210 nan 0.000 0.470 433 P HA -0.060 nan 4.420 nan 0.000 0.257 433 P C 1.000 178.348 177.300 0.079 0.000 1.162 433 P CA 0.922 64.054 63.100 0.055 0.000 0.762 433 P CB 0.306 32.030 31.700 0.040 0.000 0.753 434 G N 1.977 110.818 108.800 0.067 0.000 2.168 434 G HA2 -0.279 3.696 3.960 0.026 0.000 0.257 434 G HA3 -0.279 3.696 3.960 0.026 0.000 0.257 434 G C 0.036 175.013 174.900 0.129 0.000 0.997 434 G CA -0.088 45.055 45.100 0.073 0.000 0.708 434 G HN 0.616 nan 8.290 nan 0.000 0.520 435 W N 1.829 123.129 121.300 -0.000 0.000 2.377 435 W HA 0.370 5.045 4.660 0.025 0.000 0.341 435 W C 0.967 177.514 176.519 0.045 0.000 1.240 435 W CA 1.315 58.675 57.345 0.024 0.000 1.311 435 W CB 0.523 30.004 29.460 0.034 0.000 1.175 435 W HN 0.632 nan 8.180 nan 0.000 0.571 436 T N 4.172 118.265 114.554 -0.768 0.000 2.909 436 T HA 0.384 4.750 4.350 0.026 0.000 0.299 436 T C -0.992 172.817 174.700 -1.484 0.000 1.073 436 T CA -1.025 60.609 62.100 -0.777 0.000 0.999 436 T CB 1.273 69.930 68.868 -0.353 0.000 1.098 436 T HN 0.392 nan 8.240 nan 0.000 0.477 437 F N 2.479 121.832 119.950 -0.996 0.000 2.504 437 F HA 0.448 4.990 4.527 0.025 0.000 0.369 437 F C 0.027 175.618 175.800 -0.349 0.000 1.082 437 F CA -0.510 57.128 58.000 -0.604 0.000 1.216 437 F CB 0.406 39.347 39.000 -0.099 0.000 1.108 437 F HN 0.650 nan 8.300 nan 0.000 0.554 438 D N 6.076 125.896 120.400 -0.966 0.000 2.440 438 D HA 0.071 4.727 4.640 0.026 0.000 0.252 438 D C 0.614 176.342 176.300 -0.954 0.000 1.180 438 D CA -0.317 53.196 54.000 -0.811 0.000 0.894 438 D CB 0.493 41.046 40.800 -0.411 0.000 1.111 438 D HN 0.696 nan 8.370 nan 0.000 0.544 439 N N 2.788 120.786 118.700 -1.171 0.000 2.635 439 N HA -0.157 4.598 4.740 0.026 0.000 0.191 439 N C 0.306 175.682 175.510 -0.224 0.000 1.155 439 N CA 0.703 53.407 53.050 -0.575 0.000 0.927 439 N CB 0.198 38.559 38.487 -0.209 0.000 0.976 439 N HN 0.223 nan 8.380 nan 0.000 0.448 440 K N -0.117 120.146 120.400 -0.228 0.000 2.564 440 K HA 0.222 4.557 4.320 0.026 0.000 0.205 440 K C -0.412 176.162 176.600 -0.042 0.000 1.053 440 K CA -0.167 56.066 56.287 -0.089 0.000 1.072 440 K CB 1.215 33.679 32.500 -0.060 0.000 0.822 440 K HN 0.200 nan 8.250 nan 0.000 0.497 441 R N 1.575 122.040 120.500 -0.058 0.000 2.508 441 R HA 0.240 4.595 4.340 0.026 0.000 0.283 441 R C -2.966 173.382 176.300 0.080 0.000 1.120 441 R CA -1.567 54.541 56.100 0.014 0.000 0.958 441 R CB 1.846 32.125 30.300 -0.035 0.000 1.215 441 R HN -0.181 nan 8.270 nan 0.000 0.427 442 P HA -0.076 nan 4.420 nan 0.000 0.263 442 P C 1.147 178.576 177.300 0.216 0.000 1.175 442 P CA -0.143 63.057 63.100 0.167 0.000 0.761 442 P CB 0.361 32.153 31.700 0.153 0.000 0.794 443 C N 2.815 122.296 119.300 0.301 0.000 2.403 443 C HA -0.156 4.319 4.460 0.026 0.000 0.277 443 C C 2.068 177.306 174.990 0.413 0.000 1.248 443 C CA 0.926 60.245 59.018 0.501 0.000 1.762 443 C CB -1.642 26.304 27.740 0.343 0.000 2.014 443 C HN 0.396 nan 8.230 nan 0.000 0.486 444 M N 0.960 120.664 119.600 0.174 0.000 2.558 444 M HA 0.212 4.707 4.480 0.026 0.000 0.255 444 M C 0.780 177.148 176.300 0.114 0.000 1.113 444 M CA 0.461 55.820 55.300 0.099 0.000 1.097 444 M CB -0.740 31.857 32.600 -0.004 0.000 1.426 444 M HN 0.242 nan 8.290 nan 0.000 0.488 445 V N 3.049 123.040 119.914 0.129 0.000 2.313 445 V HA 0.191 4.326 4.120 0.026 0.000 0.252 445 V C 0.428 176.582 176.094 0.100 0.000 1.112 445 V CA -0.143 62.212 62.300 0.092 0.000 0.984 445 V CB -0.307 31.561 31.823 0.074 0.000 1.157 445 V HN 0.227 nan 8.190 nan 0.000 0.493 446 R N 0.000 120.558 120.500 0.096 0.000 2.786 446 R HA 0.000 4.355 4.340 0.026 0.000 0.208 446 R CA 0.000 56.147 56.100 0.078 0.000 0.921 446 R CB 0.000 30.387 30.300 0.144 0.000 0.687 446 R HN 0.000 nan 8.270 nan 0.000 0.535