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 1jdf_1_A DATA FIRST_RESID 5 DATA SEQUENCE FTTPVVTEMQ VIPVAGHDSM LMNLSGAHAP FFTRNIVIIK DNSGHTGVGE DATA SEQUENCE IPGGEKIRKT LEDAIPLVVG KTLGEYKNVL TLVRNTFADR DAGGRGLQTF 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 TWGSHSDNHF 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 0.000 175.844 175.800 0.073 0.000 0.967 5 F CA 0.000 58.032 58.000 0.054 0.000 1.383 5 F CB 0.000 39.019 39.000 0.032 0.000 1.145 6 T N 0.862 115.535 114.554 0.199 0.000 2.934 6 T HA 0.489 4.854 4.350 0.024 0.000 0.283 6 T C 0.316 175.085 174.700 0.114 0.000 1.005 6 T CA -0.350 61.826 62.100 0.126 0.000 1.041 6 T CB 1.614 70.513 68.868 0.052 0.000 1.042 6 T HN 0.162 nan 8.240 nan 0.000 0.505 7 T N 0.702 115.266 114.554 0.018 0.000 2.824 7 T HA 0.570 4.935 4.350 0.024 0.000 0.280 7 T C -2.789 171.791 174.700 -0.199 0.000 0.995 7 T CA -2.094 59.914 62.100 -0.154 0.000 1.009 7 T CB 0.871 69.704 68.868 -0.058 0.000 0.955 7 T HN 0.175 nan 8.240 nan 0.000 0.452 8 P HA 0.347 nan 4.420 nan 0.000 0.269 8 P C -0.965 176.265 177.300 -0.117 0.000 1.215 8 P CA -0.551 62.425 63.100 -0.207 0.000 0.780 8 P CB 0.486 32.044 31.700 -0.237 0.000 0.898 9 V N 2.728 122.598 119.914 -0.074 0.000 2.540 9 V HA 0.166 4.300 4.120 0.024 0.000 0.302 9 V C 0.060 176.137 176.094 -0.028 0.000 1.035 9 V CA -0.885 61.391 62.300 -0.039 0.000 0.873 9 V CB 2.189 33.995 31.823 -0.029 0.000 0.992 9 V HN 0.235 nan 8.190 nan 0.000 0.428 10 V N 4.655 124.563 119.914 -0.011 0.000 2.540 10 V HA 0.063 4.197 4.120 0.024 0.000 0.297 10 V C 1.539 177.631 176.094 -0.004 0.000 1.024 10 V CA 1.182 63.481 62.300 -0.003 0.000 1.105 10 V CB 1.009 32.839 31.823 0.012 0.000 0.938 10 V HN 1.161 nan 8.190 nan 0.000 0.482 11 T N 1.217 115.766 114.554 -0.008 0.000 3.040 11 T HA 0.202 4.566 4.350 0.024 0.000 0.252 11 T C 0.342 175.039 174.700 -0.005 0.000 1.064 11 T CA 0.368 62.463 62.100 -0.008 0.000 1.110 11 T CB 0.184 69.044 68.868 -0.014 0.000 0.921 11 T HN 0.836 nan 8.240 nan 0.000 0.480 12 E N -0.030 120.168 120.200 -0.003 0.000 2.416 12 E HA 0.589 4.954 4.350 0.024 0.000 0.280 12 E C -1.625 174.974 176.600 -0.003 0.000 1.055 12 E CA -1.236 55.161 56.400 -0.004 0.000 0.825 12 E CB 1.684 31.379 29.700 -0.009 0.000 1.312 12 E HN 0.245 nan 8.360 nan 0.000 0.452 13 M N 1.783 121.380 119.600 -0.005 0.000 2.365 13 M HA 0.281 4.775 4.480 0.024 0.000 0.287 13 M C -2.336 173.953 176.300 -0.019 0.000 1.154 13 M CA -0.140 55.155 55.300 -0.008 0.000 0.941 13 M CB 2.401 35.004 32.600 0.005 0.000 1.704 13 M HN 0.759 nan 8.290 nan 0.000 0.479 14 Q N 2.638 122.419 119.800 -0.032 0.000 2.462 14 Q HA 0.775 5.129 4.340 0.024 0.000 0.285 14 Q C -2.065 173.897 176.000 -0.063 0.000 1.035 14 Q CA -1.070 54.703 55.803 -0.050 0.000 0.799 14 Q CB 2.929 31.628 28.738 -0.065 0.000 1.452 14 Q HN 0.592 nan 8.270 nan 0.000 0.404 15 V N 2.776 122.643 119.914 -0.079 0.000 2.540 15 V HA 0.653 4.788 4.120 0.024 0.000 0.302 15 V C -1.415 174.592 176.094 -0.145 0.000 1.035 15 V CA -0.713 61.531 62.300 -0.093 0.000 0.873 15 V CB 1.405 33.183 31.823 -0.074 0.000 0.992 15 V HN 0.821 nan 8.190 nan 0.000 0.428 16 I N 9.305 129.769 120.570 -0.177 0.000 2.448 16 I HA 0.422 4.607 4.170 0.024 0.000 0.281 16 I C -2.410 173.552 176.117 -0.259 0.000 1.027 16 I CA -1.928 59.210 61.300 -0.270 0.000 1.111 16 I CB 2.413 40.230 38.000 -0.305 0.000 1.236 16 I HN 0.487 nan 8.210 nan 0.000 0.452 17 P HA 0.155 nan 4.420 nan 0.000 0.271 17 P C -0.676 176.338 177.300 -0.477 0.000 1.216 17 P CA 0.026 62.794 63.100 -0.553 0.000 0.771 17 P CB 1.581 32.666 31.700 -1.025 0.000 0.864 18 V N -0.557 119.135 119.914 -0.371 0.000 3.130 18 V HA 0.986 5.120 4.120 0.024 0.000 0.310 18 V C -0.983 175.112 176.094 0.002 0.000 1.158 18 V CA -1.350 60.856 62.300 -0.157 0.000 1.029 18 V CB 1.655 33.344 31.823 -0.223 0.000 1.057 18 V HN 0.754 nan 8.190 nan 0.000 0.436 19 A N 0.341 123.171 122.820 0.016 0.000 2.515 19 A HA 1.074 5.409 4.320 0.024 0.000 0.296 19 A C -0.101 177.402 177.584 -0.135 0.000 1.094 19 A CA -0.163 51.822 52.037 -0.086 0.000 0.718 19 A CB 1.682 20.640 19.000 -0.070 0.000 1.307 19 A HN 2.211 nan 8.150 nan 0.000 0.408 20 G N -0.457 108.031 108.800 -0.519 0.000 2.866 20 G HA2 0.618 4.592 3.960 0.024 0.000 0.289 20 G HA3 0.618 4.592 3.960 0.024 0.000 0.289 20 G C -1.345 173.494 174.900 -0.101 0.000 1.396 20 G CA -0.570 44.357 45.100 -0.288 0.000 0.848 20 G HN 0.719 nan 8.290 nan 0.000 0.515 21 H N -0.056 119.204 119.070 0.318 0.000 2.463 21 H HA 0.561 5.132 4.556 0.024 0.000 0.332 21 H C -1.110 174.397 175.328 0.299 0.000 1.127 21 H CA 0.007 56.210 56.048 0.258 0.000 1.238 21 H CB 2.343 32.201 29.762 0.161 0.000 1.478 21 H HN 0.473 nan 8.280 nan 0.000 0.499 22 D N 0.125 120.692 120.400 0.278 0.000 2.661 22 D HA 0.248 4.902 4.640 0.024 0.000 0.228 22 D C -0.512 175.878 176.300 0.151 0.000 1.183 22 D CA -0.406 53.693 54.000 0.164 0.000 0.844 22 D CB 1.872 42.737 40.800 0.109 0.000 1.555 22 D HN 0.344 nan 8.370 nan 0.000 0.453 23 S N 0.964 116.670 115.700 0.009 0.000 2.634 23 S HA 0.223 4.708 4.470 0.024 0.000 0.261 23 S C 0.724 175.159 174.600 -0.274 0.000 1.271 23 S CA -0.618 57.536 58.200 -0.077 0.000 0.985 23 S CB 0.565 63.664 63.200 -0.167 0.000 0.968 23 S HN 0.591 nan 8.310 nan 0.000 0.568 24 M N 2.362 121.634 119.600 -0.546 0.000 3.706 24 M HA 0.212 4.706 4.480 0.024 0.000 0.204 24 M C -1.242 174.760 176.300 -0.496 0.000 1.455 24 M CA -0.099 54.816 55.300 -0.642 0.000 1.659 24 M CB -0.955 31.070 32.600 -0.957 0.000 1.076 24 M HN 0.430 nan 8.290 nan 0.000 0.577 25 L N 3.463 124.279 121.223 -0.678 0.000 2.477 25 L HA 0.136 4.491 4.340 0.024 0.000 0.272 25 L C 0.109 176.638 176.870 -0.567 0.000 1.157 25 L CA -0.062 54.206 54.840 -0.954 0.000 0.889 25 L CB 0.227 41.074 42.059 -2.020 0.000 1.158 25 L HN 0.462 nan 8.230 nan 0.000 0.473 26 M N 4.062 123.543 119.600 -0.199 0.000 2.277 26 M HA 0.359 4.854 4.480 0.024 0.000 0.350 26 M C -0.169 176.217 176.300 0.143 0.000 1.180 26 M CA -0.221 55.068 55.300 -0.017 0.000 1.103 26 M CB 0.986 33.611 32.600 0.042 0.000 1.577 26 M HN 0.733 nan 8.290 nan 0.000 0.459 27 N N 0.202 118.994 118.700 0.153 0.000 3.106 27 N HA 0.353 5.107 4.740 0.024 0.000 0.253 27 N C -0.051 175.602 175.510 0.239 0.000 1.506 27 N CA -0.912 52.275 53.050 0.229 0.000 0.876 27 N CB 1.041 39.715 38.487 0.312 0.000 1.452 27 N HN 0.309 nan 8.380 nan 0.000 0.542 28 L N 0.266 121.648 121.223 0.265 0.000 2.081 28 L HA 0.009 4.363 4.340 0.024 0.000 0.212 28 L C 1.668 178.868 176.870 0.550 0.000 1.080 28 L CA 1.921 56.973 54.840 0.354 0.000 0.754 28 L CB -0.788 41.457 42.059 0.310 0.000 0.893 28 L HN 0.766 nan 8.230 nan 0.000 0.433 29 S N -0.739 115.198 115.700 0.396 0.000 2.515 29 S HA 0.320 4.805 4.470 0.024 0.000 0.231 29 S C 0.925 175.760 174.600 0.391 0.000 0.987 29 S CA 0.566 58.930 58.200 0.274 0.000 0.936 29 S CB -0.260 62.996 63.200 0.093 0.000 0.766 29 S HN 0.876 nan 8.310 nan 0.000 0.528 30 G N 0.478 109.400 108.800 0.204 0.000 2.204 30 G HA2 0.315 4.289 3.960 0.024 0.000 0.153 30 G HA3 0.315 4.289 3.960 0.024 0.000 0.153 30 G C -1.199 173.628 174.900 -0.122 0.000 1.295 30 G CA -0.373 44.591 45.100 -0.226 0.000 1.257 30 G HN 0.698 nan 8.290 nan 0.000 0.495 31 A N -0.240 122.507 122.820 -0.123 0.000 2.343 31 A HA 0.796 5.130 4.320 0.024 0.000 0.316 31 A C -0.214 177.423 177.584 0.089 0.000 1.104 31 A CA -0.336 51.673 52.037 -0.046 0.000 0.768 31 A CB 0.498 19.442 19.000 -0.095 0.000 1.213 31 A HN 0.820 nan 8.150 nan 0.000 0.456 32 H N 1.017 120.021 119.070 -0.111 0.000 2.897 32 H HA 0.264 4.834 4.556 0.023 0.000 0.347 32 H C 1.036 176.380 175.328 0.027 0.000 1.068 32 H CA 0.355 56.343 56.048 -0.101 0.000 1.426 32 H CB 0.976 30.603 29.762 -0.225 0.000 1.410 32 H HN 0.862 nan 8.280 nan 0.000 0.597 33 A N 4.791 127.663 122.820 0.087 0.000 2.346 33 A HA 0.092 4.427 4.320 0.024 0.000 0.252 33 A C -1.232 176.313 177.584 -0.065 0.000 1.089 33 A CA -1.291 50.752 52.037 0.010 0.000 0.797 33 A CB 0.045 19.024 19.000 -0.036 0.000 1.047 33 A HN 0.606 nan 8.150 nan 0.000 0.494 34 P HA -0.018 nan 4.420 nan 0.000 0.230 34 P C -0.448 176.409 177.300 -0.739 0.000 1.158 34 P CA 1.087 63.696 63.100 -0.819 0.000 0.769 34 P CB -0.054 30.727 31.700 -1.532 0.000 0.807 35 F N 0.593 120.453 119.950 -0.148 0.000 2.529 35 F HA 0.430 4.971 4.527 0.024 0.000 0.320 35 F C 0.281 176.052 175.800 -0.048 0.000 1.118 35 F CA -1.592 56.312 58.000 -0.160 0.000 0.915 35 F CB 1.102 39.919 39.000 -0.306 0.000 1.161 35 F HN -0.246 nan 8.300 nan 0.000 0.445 36 F N -0.103 119.871 119.950 0.039 0.000 2.523 36 F HA 0.925 5.466 4.527 0.024 0.000 0.329 36 F C -0.350 175.483 175.800 0.055 0.000 1.061 36 F CA -1.071 56.904 58.000 -0.042 0.000 0.967 36 F CB 1.397 40.315 39.000 -0.137 0.000 1.218 36 F HN 0.467 nan 8.300 nan 0.000 0.480 37 T N 0.721 115.301 114.554 0.043 0.000 2.887 37 T HA 0.834 5.198 4.350 0.024 0.000 0.288 37 T C -0.667 174.116 174.700 0.137 0.000 1.021 37 T CA -0.995 61.141 62.100 0.059 0.000 1.000 37 T CB 2.066 71.052 68.868 0.196 0.000 1.034 37 T HN 0.803 nan 8.240 nan 0.000 0.467 38 R N 1.488 122.062 120.500 0.123 0.000 2.817 38 R HA 0.516 4.870 4.340 0.024 0.000 0.268 38 R C -1.299 175.010 176.300 0.015 0.000 1.027 38 R CA -0.891 55.291 56.100 0.138 0.000 0.928 38 R CB 1.604 32.093 30.300 0.314 0.000 1.228 38 R HN 0.809 nan 8.270 nan 0.000 0.469 39 N N 0.301 119.009 118.700 0.013 0.000 2.354 39 N HA 0.422 5.176 4.740 0.024 0.000 0.287 39 N C -0.827 174.669 175.510 -0.023 0.000 1.016 39 N CA -0.546 52.475 53.050 -0.048 0.000 0.871 39 N CB 1.543 40.010 38.487 -0.034 0.000 1.299 39 N HN 0.243 nan 8.380 nan 0.000 0.482 40 I N 2.539 123.066 120.570 -0.072 0.000 2.359 40 I HA 0.368 4.552 4.170 0.024 0.000 0.294 40 I C -0.169 175.914 176.117 -0.057 0.000 0.987 40 I CA -0.789 60.475 61.300 -0.061 0.000 1.225 40 I CB 1.238 39.173 38.000 -0.107 0.000 1.366 40 I HN 0.197 nan 8.210 nan 0.000 0.466 41 V N 7.540 127.438 119.914 -0.027 0.000 2.435 41 V HA 0.530 4.664 4.120 0.024 0.000 0.290 41 V C 0.092 176.170 176.094 -0.027 0.000 1.030 41 V CA -0.527 61.759 62.300 -0.022 0.000 0.881 41 V CB 2.265 34.091 31.823 0.005 0.000 0.983 41 V HN 0.456 nan 8.190 nan 0.000 0.445 42 I N 5.837 126.387 120.570 -0.032 0.000 2.478 42 I HA 0.545 4.729 4.170 0.024 0.000 0.287 42 I C -0.895 175.212 176.117 -0.018 0.000 1.042 42 I CA -0.275 61.007 61.300 -0.029 0.000 1.067 42 I CB 1.950 39.924 38.000 -0.043 0.000 1.233 42 I HN 0.416 nan 8.210 nan 0.000 0.431 43 I N 5.903 126.468 120.570 -0.009 0.000 2.545 43 I HA 0.469 4.653 4.170 0.024 0.000 0.292 43 I C -0.592 175.528 176.117 0.005 0.000 1.040 43 I CA -0.723 60.577 61.300 -0.000 0.000 1.068 43 I CB 2.264 40.269 38.000 0.008 0.000 1.251 43 I HN 0.459 nan 8.210 nan 0.000 0.424 44 K N 3.600 124.003 120.400 0.006 0.000 2.385 44 K HA 0.554 4.888 4.320 0.024 0.000 0.248 44 K C -1.563 175.041 176.600 0.006 0.000 0.955 44 K CA -0.934 55.361 56.287 0.013 0.000 0.816 44 K CB 2.227 34.730 32.500 0.006 0.000 1.250 44 K HN 0.612 nan 8.250 nan 0.000 0.434 45 D N -0.598 119.805 120.400 0.004 0.000 2.497 45 D HA 0.073 4.727 4.640 0.024 0.000 0.243 45 D C 0.195 176.466 176.300 -0.049 0.000 1.039 45 D CA -0.807 53.179 54.000 -0.023 0.000 1.052 45 D CB 0.410 41.192 40.800 -0.031 0.000 1.344 45 D HN 0.453 nan 8.370 nan 0.000 0.553 46 N N -0.760 117.902 118.700 -0.063 0.000 2.485 46 N HA -0.102 4.653 4.740 0.024 0.000 0.199 46 N C 0.406 175.852 175.510 -0.106 0.000 1.236 46 N CA 0.261 53.269 53.050 -0.069 0.000 0.852 46 N CB -0.375 38.079 38.487 -0.055 0.000 1.018 46 N HN 0.355 nan 8.380 nan 0.000 0.457 47 S N -2.234 113.368 115.700 -0.164 0.000 2.539 47 S HA 0.360 4.845 4.470 0.024 0.000 0.221 47 S C 1.180 175.563 174.600 -0.361 0.000 0.987 47 S CA 0.075 58.113 58.200 -0.269 0.000 0.929 47 S CB -0.402 62.585 63.200 -0.355 0.000 0.832 47 S HN 0.469 nan 8.310 nan 0.000 0.492 48 G N 0.971 109.652 108.800 -0.199 0.000 2.149 48 G HA2 -0.206 3.768 3.960 0.024 0.000 0.235 48 G HA3 -0.206 3.768 3.960 0.024 0.000 0.235 48 G C -0.226 174.683 174.900 0.016 0.000 1.018 48 G CA 0.083 45.123 45.100 -0.099 0.000 0.728 48 G HN 0.750 nan 8.290 nan 0.000 0.508 49 H N -0.614 118.452 119.070 -0.006 0.000 2.573 49 H HA 0.676 5.247 4.556 0.024 0.000 0.351 49 H C -0.381 174.940 175.328 -0.012 0.000 1.163 49 H CA -0.505 55.541 56.048 -0.004 0.000 1.205 49 H CB 1.920 31.684 29.762 0.002 0.000 1.605 49 H HN 0.143 nan 8.280 nan 0.000 0.525 50 T N 1.574 116.194 114.554 0.110 0.000 2.812 50 T HA 0.393 4.757 4.350 0.024 0.000 0.282 50 T C 0.048 174.751 174.700 0.005 0.000 0.990 50 T CA -0.846 61.277 62.100 0.040 0.000 0.960 50 T CB 1.331 70.211 68.868 0.019 0.000 0.948 50 T HN 0.747 nan 8.240 nan 0.000 0.438 51 G N 1.525 110.324 108.800 -0.002 0.000 2.416 51 G HA2 0.695 4.669 3.960 0.024 0.000 0.329 51 G HA3 0.695 4.669 3.960 0.024 0.000 0.329 51 G C -0.495 174.391 174.900 -0.023 0.000 1.173 51 G CA -0.741 44.346 45.100 -0.022 0.000 0.929 51 G HN 0.828 nan 8.290 nan 0.000 0.475 52 V N -0.276 119.618 119.914 -0.033 0.000 3.001 52 V HA 1.057 5.191 4.120 0.024 0.000 0.314 52 V C 0.199 176.280 176.094 -0.022 0.000 1.099 52 V CA -0.520 61.763 62.300 -0.029 0.000 0.989 52 V CB 1.682 33.482 31.823 -0.037 0.000 1.040 52 V HN 1.317 nan 8.190 nan 0.000 0.434 53 G N 0.864 109.661 108.800 -0.006 0.000 2.696 53 G HA2 0.658 4.632 3.960 0.024 0.000 0.295 53 G HA3 0.658 4.632 3.960 0.024 0.000 0.295 53 G C -1.825 173.104 174.900 0.049 0.000 1.398 53 G CA -0.509 44.604 45.100 0.022 0.000 0.920 53 G HN 1.048 nan 8.290 nan 0.000 0.492 54 E N 0.367 120.632 120.200 0.107 0.000 2.275 54 E HA 0.640 5.005 4.350 0.024 0.000 0.270 54 E C -0.819 175.937 176.600 0.259 0.000 0.882 54 E CA -0.766 55.728 56.400 0.157 0.000 0.758 54 E CB 2.098 31.910 29.700 0.186 0.000 1.195 54 E HN 0.671 nan 8.360 nan 0.000 0.419 55 I N -0.583 120.108 120.570 0.202 0.000 3.279 55 I HA 0.638 4.822 4.170 0.024 0.000 0.315 55 I C -2.747 173.411 176.117 0.067 0.000 1.187 55 I CA -3.176 58.253 61.300 0.214 0.000 0.953 55 I CB 1.880 40.016 38.000 0.226 0.000 1.279 55 I HN 0.264 nan 8.210 nan 0.000 0.465 56 P HA 0.088 nan 4.420 nan 0.000 0.267 56 P C -0.086 177.187 177.300 -0.046 0.000 1.195 56 P CA 0.312 63.343 63.100 -0.115 0.000 0.773 56 P CB 0.379 31.875 31.700 -0.340 0.000 0.837 57 G N 0.490 109.289 108.800 -0.001 0.000 2.557 57 G HA2 0.602 4.577 3.960 0.024 0.000 0.292 57 G HA3 0.602 4.577 3.960 0.024 0.000 0.292 57 G C -0.191 174.734 174.900 0.042 0.000 1.237 57 G CA -0.209 44.915 45.100 0.039 0.000 0.978 57 G HN 0.805 nan 8.290 nan 0.000 0.498 58 G N -1.271 107.587 108.800 0.097 0.000 2.379 58 G HA2 0.209 4.183 3.960 0.024 0.000 0.609 58 G HA3 0.209 4.183 3.960 0.024 0.000 0.609 58 G C 0.153 175.108 174.900 0.092 0.000 1.484 58 G CA 0.507 45.664 45.100 0.094 0.000 0.921 58 G HN 0.809 nan 8.290 nan 0.000 0.658 59 E N 0.731 120.990 120.200 0.097 0.000 2.150 59 E HA -0.062 4.302 4.350 0.024 0.000 0.193 59 E C 2.201 178.824 176.600 0.038 0.000 0.985 59 E CA 2.037 58.483 56.400 0.076 0.000 0.814 59 E CB 0.024 29.769 29.700 0.074 0.000 0.752 59 E HN 0.460 nan 8.360 nan 0.000 0.466 60 K N 0.501 120.925 120.400 0.039 0.000 2.026 60 K HA -0.025 4.310 4.320 0.024 0.000 0.208 60 K C 1.990 178.593 176.600 0.004 0.000 1.048 60 K CA 1.669 57.971 56.287 0.023 0.000 0.929 60 K CB -0.517 32.007 32.500 0.040 0.000 0.713 60 K HN 0.271 nan 8.250 nan 0.000 0.439 61 I N 0.203 120.788 120.570 0.024 0.000 2.226 61 I HA -0.253 3.932 4.170 0.024 0.000 0.245 61 I C 2.683 178.788 176.117 -0.020 0.000 1.100 61 I CA 1.151 62.462 61.300 0.018 0.000 1.374 61 I CB -0.294 37.734 38.000 0.047 0.000 1.057 61 I HN 0.224 nan 8.210 nan 0.000 0.413 62 R N 1.335 121.825 120.500 -0.017 0.000 2.083 62 R HA -0.252 4.103 4.340 0.024 0.000 0.237 62 R C 2.339 178.606 176.300 -0.055 0.000 1.137 62 R CA 1.892 57.968 56.100 -0.040 0.000 0.951 62 R CB -0.134 30.144 30.300 -0.037 0.000 0.851 62 R HN 0.046 nan 8.270 nan 0.000 0.434 63 K N 0.021 120.394 120.400 -0.046 0.000 2.057 63 K HA -0.060 4.274 4.320 0.024 0.000 0.207 63 K C 1.842 178.364 176.600 -0.130 0.000 1.049 63 K CA 2.238 58.488 56.287 -0.061 0.000 0.931 63 K CB -0.545 31.934 32.500 -0.034 0.000 0.714 63 K HN 0.158 nan 8.250 nan 0.000 0.440 64 T N 1.235 115.680 114.554 -0.181 0.000 2.788 64 T HA -0.086 4.278 4.350 0.024 0.000 0.268 64 T C 1.743 176.206 174.700 -0.395 0.000 1.044 64 T CA 1.381 63.243 62.100 -0.396 0.000 1.139 64 T CB -0.193 68.462 68.868 -0.356 0.000 0.867 64 T HN 0.114 nan 8.240 nan 0.000 0.454 65 L N 0.586 121.692 121.223 -0.194 0.000 2.046 65 L HA -0.101 4.253 4.340 0.024 0.000 0.208 65 L C 2.818 179.632 176.870 -0.094 0.000 1.077 65 L CA 1.434 56.203 54.840 -0.117 0.000 0.747 65 L CB -0.371 41.653 42.059 -0.058 0.000 0.896 65 L HN 0.334 nan 8.230 nan 0.000 0.432 66 E N -0.038 120.108 120.200 -0.090 0.000 2.077 66 E HA -0.249 4.116 4.350 0.024 0.000 0.193 66 E C 1.551 178.130 176.600 -0.034 0.000 0.989 66 E CA 1.408 57.777 56.400 -0.052 0.000 0.800 66 E CB 0.125 29.799 29.700 -0.043 0.000 0.746 66 E HN 0.436 nan 8.360 nan 0.000 0.452 67 D N 0.009 120.363 120.400 -0.077 0.000 2.218 67 D HA -0.119 4.535 4.640 0.024 0.000 0.204 67 D C 1.587 177.975 176.300 0.147 0.000 0.976 67 D CA 1.135 55.141 54.000 0.010 0.000 0.853 67 D CB -0.115 40.650 40.800 -0.059 0.000 0.939 67 D HN 0.275 nan 8.370 nan 0.000 0.481 68 A N 0.305 123.158 122.820 0.054 0.000 2.119 68 A HA 0.009 4.343 4.320 0.024 0.000 0.216 68 A C 2.233 179.899 177.584 0.137 0.000 1.152 68 A CA 0.053 52.221 52.037 0.219 0.000 0.708 68 A CB -0.434 18.665 19.000 0.165 0.000 0.805 68 A HN 0.150 nan 8.150 nan 0.000 0.460 69 I N 0.310 120.923 120.570 0.072 0.000 2.143 69 I HA -0.260 3.925 4.170 0.024 0.000 0.245 69 I C -0.576 175.575 176.117 0.058 0.000 1.068 69 I CA 1.810 63.140 61.300 0.051 0.000 1.326 69 I CB -1.232 36.783 38.000 0.026 0.000 1.028 69 I HN 0.215 nan 8.210 nan 0.000 0.412 70 P HA -0.137 nan 4.420 nan 0.000 0.219 70 P C 1.657 178.990 177.300 0.056 0.000 1.146 70 P CA 1.304 64.437 63.100 0.055 0.000 0.808 70 P CB -0.007 31.728 31.700 0.058 0.000 0.779 71 L N -2.319 118.951 121.223 0.078 0.000 2.492 71 L HA -0.020 4.335 4.340 0.024 0.000 0.223 71 L C 1.846 178.754 176.870 0.063 0.000 1.132 71 L CA 0.587 55.468 54.840 0.069 0.000 0.850 71 L CB -0.317 41.798 42.059 0.093 0.000 0.966 71 L HN -0.094 nan 8.230 nan 0.000 0.454 72 V N -1.805 118.147 119.914 0.063 0.000 2.627 72 V HA 0.065 4.199 4.120 0.024 0.000 0.239 72 V C 1.151 177.270 176.094 0.040 0.000 1.077 72 V CA -0.025 62.309 62.300 0.057 0.000 1.103 72 V CB 0.534 32.393 31.823 0.059 0.000 0.802 72 V HN -0.068 nan 8.190 nan 0.000 0.482 73 V N 1.918 121.852 119.914 0.033 0.000 2.694 73 V HA 0.404 4.539 4.120 0.024 0.000 0.306 73 V C 1.467 177.572 176.094 0.018 0.000 1.054 73 V CA 1.581 63.893 62.300 0.021 0.000 1.161 73 V CB -0.067 31.765 31.823 0.016 0.000 0.916 73 V HN 0.809 nan 8.190 nan 0.000 0.490 74 G N 3.483 112.290 108.800 0.012 0.000 2.175 74 G HA2 -0.177 3.798 3.960 0.024 0.000 0.244 74 G HA3 -0.177 3.798 3.960 0.024 0.000 0.244 74 G C 0.132 175.039 174.900 0.011 0.000 0.982 74 G CA -0.182 44.923 45.100 0.009 0.000 0.641 74 G HN 0.532 nan 8.290 nan 0.000 0.527 75 K N 1.591 122.001 120.400 0.017 0.000 2.123 75 K HA 0.592 4.927 4.320 0.024 0.000 0.259 75 K C 0.805 177.418 176.600 0.020 0.000 0.960 75 K CA 0.166 56.467 56.287 0.023 0.000 0.872 75 K CB 1.440 33.962 32.500 0.037 0.000 1.079 75 K HN 0.449 nan 8.250 nan 0.000 0.440 76 T N -1.017 113.549 114.554 0.020 0.000 2.899 76 T HA 0.212 4.576 4.350 0.024 0.000 0.295 76 T C 1.806 176.530 174.700 0.040 0.000 1.033 76 T CA -0.629 61.478 62.100 0.011 0.000 1.084 76 T CB 0.452 69.326 68.868 0.010 0.000 0.979 76 T HN 0.449 nan 8.240 nan 0.000 0.532 77 L N 1.857 123.090 121.223 0.017 0.000 2.127 77 L HA 0.005 4.359 4.340 0.024 0.000 0.211 77 L C 2.911 179.883 176.870 0.170 0.000 1.089 77 L CA 1.554 56.427 54.840 0.054 0.000 0.757 77 L CB -1.100 40.947 42.059 -0.019 0.000 0.899 77 L HN 0.997 nan 8.230 nan 0.000 0.434 78 G N -0.559 108.325 108.800 0.141 0.000 2.559 78 G HA2 -0.175 3.800 3.960 0.024 0.000 0.216 78 G HA3 -0.175 3.800 3.960 0.024 0.000 0.216 78 G C 1.252 176.251 174.900 0.165 0.000 1.126 78 G CA 0.175 45.389 45.100 0.189 0.000 0.778 78 G HN 0.450 nan 8.290 nan 0.000 0.543 79 E N -0.450 119.829 120.200 0.131 0.000 2.463 79 E HA 0.082 4.446 4.350 0.024 0.000 0.193 79 E C 1.533 178.168 176.600 0.058 0.000 1.041 79 E CA -0.404 56.031 56.400 0.057 0.000 0.879 79 E CB -0.013 29.712 29.700 0.042 0.000 0.997 79 E HN 0.795 nan 8.360 nan 0.000 0.478 80 Y N 0.722 121.035 120.300 0.021 0.000 2.207 80 Y HA -0.198 4.366 4.550 0.024 0.000 0.287 80 Y C 1.734 177.653 175.900 0.031 0.000 1.156 80 Y CA 1.125 59.240 58.100 0.027 0.000 1.182 80 Y CB -0.197 38.280 38.460 0.027 0.000 0.979 80 Y HN -0.179 nan 8.280 nan 0.000 0.521 81 K N 0.311 120.231 120.400 -0.799 0.000 2.057 81 K HA -0.120 4.214 4.320 0.024 0.000 0.206 81 K C 1.680 178.151 176.600 -0.215 0.000 1.050 81 K CA 1.322 57.268 56.287 -0.567 0.000 0.935 81 K CB -0.215 31.924 32.500 -0.601 0.000 0.715 81 K HN 0.375 nan 8.250 nan 0.000 0.439 82 N N 0.653 119.260 118.700 -0.154 0.000 2.244 82 N HA -0.103 4.651 4.740 0.024 0.000 0.183 82 N C 1.849 177.342 175.510 -0.028 0.000 1.016 82 N CA 0.784 53.791 53.050 -0.070 0.000 0.866 82 N CB -0.251 38.207 38.487 -0.049 0.000 0.980 82 N HN -0.059 nan 8.380 nan 0.000 0.430 83 V N 1.721 121.631 119.914 -0.005 0.000 2.307 83 V HA -0.134 4.000 4.120 0.024 0.000 0.245 83 V C 2.379 178.503 176.094 0.051 0.000 1.045 83 V CA 1.092 63.414 62.300 0.036 0.000 1.024 83 V CB -0.504 31.361 31.823 0.071 0.000 0.651 83 V HN 0.217 nan 8.190 nan 0.000 0.449 84 L N -0.367 120.887 121.223 0.051 0.000 2.046 84 L HA -0.182 4.172 4.340 0.024 0.000 0.208 84 L C 2.611 179.516 176.870 0.059 0.000 1.077 84 L CA 1.959 56.844 54.840 0.075 0.000 0.747 84 L CB -1.040 41.068 42.059 0.082 0.000 0.896 84 L HN 0.335 nan 8.230 nan 0.000 0.432 85 T N 0.134 114.702 114.554 0.022 0.000 2.821 85 T HA -0.146 4.218 4.350 0.024 0.000 0.267 85 T C 1.797 176.504 174.700 0.012 0.000 1.046 85 T CA 1.074 63.183 62.100 0.016 0.000 1.139 85 T CB -0.138 68.725 68.868 -0.009 0.000 0.871 85 T HN 0.113 nan 8.240 nan 0.000 0.454 86 L N 1.271 122.498 121.223 0.006 0.000 2.056 86 L HA 0.033 4.387 4.340 0.024 0.000 0.207 86 L C 2.385 179.246 176.870 -0.014 0.000 1.078 86 L CA 1.474 56.306 54.840 -0.013 0.000 0.749 86 L CB -0.774 41.279 42.059 -0.011 0.000 0.901 86 L HN 0.055 nan 8.230 nan 0.000 0.433 87 V N 0.091 120.039 119.914 0.057 0.000 2.407 87 V HA -0.284 3.850 4.120 0.024 0.000 0.248 87 V C 2.797 178.995 176.094 0.174 0.000 1.055 87 V CA 2.094 64.488 62.300 0.156 0.000 1.049 87 V CB -0.761 31.195 31.823 0.222 0.000 0.662 87 V HN 0.529 nan 8.190 nan 0.000 0.455 88 R N 0.362 120.932 120.500 0.116 0.000 2.066 88 R HA -0.151 4.204 4.340 0.024 0.000 0.232 88 R C 2.221 178.555 176.300 0.056 0.000 1.131 88 R CA 1.906 58.072 56.100 0.110 0.000 0.955 88 R CB -0.249 30.101 30.300 0.084 0.000 0.851 88 R HN 0.518 nan 8.270 nan 0.000 0.432 89 N N -0.303 118.397 118.700 0.000 0.000 2.188 89 N HA -0.100 4.654 4.740 0.024 0.000 0.184 89 N C 1.574 177.020 175.510 -0.108 0.000 1.018 89 N CA 1.776 54.805 53.050 -0.035 0.000 0.858 89 N CB -0.417 38.047 38.487 -0.039 0.000 0.989 89 N HN 0.260 nan 8.380 nan 0.000 0.426 90 T N 0.268 114.684 114.554 -0.230 0.000 2.746 90 T HA -0.058 4.307 4.350 0.024 0.000 0.267 90 T C 0.896 175.242 174.700 -0.591 0.000 1.039 90 T CA 1.050 62.844 62.100 -0.509 0.000 1.142 90 T CB -0.184 68.165 68.868 -0.866 0.000 0.866 90 T HN 0.196 nan 8.240 nan 0.000 0.444 91 F N 0.299 120.263 119.950 0.023 0.000 2.668 91 F HA 0.608 5.149 4.527 0.023 0.000 0.301 91 F C 1.852 177.666 175.800 0.023 0.000 1.106 91 F CA -1.025 56.990 58.000 0.025 0.000 1.289 91 F CB -0.647 38.373 39.000 0.032 0.000 1.006 91 F HN 0.048 nan 8.300 nan 0.000 0.535 92 A N 0.997 123.886 122.820 0.115 0.000 1.927 92 A HA -0.305 4.029 4.320 0.024 0.000 0.220 92 A C 1.998 179.626 177.584 0.073 0.000 1.185 92 A CA 2.443 54.530 52.037 0.082 0.000 0.639 92 A CB -0.869 18.155 19.000 0.040 0.000 0.820 92 A HN 0.468 nan 8.150 nan 0.000 0.451 93 D N -0.476 119.965 120.400 0.068 0.000 2.309 93 D HA -0.168 4.486 4.640 0.024 0.000 0.212 93 D C 1.606 177.945 176.300 0.065 0.000 0.968 93 D CA 1.046 55.080 54.000 0.056 0.000 0.882 93 D CB -0.567 40.261 40.800 0.047 0.000 0.918 93 D HN 0.555 nan 8.370 nan 0.000 0.503 94 R N -0.240 120.316 120.500 0.094 0.000 2.316 94 R HA 0.017 4.372 4.340 0.024 0.000 0.202 94 R C 0.329 176.664 176.300 0.059 0.000 1.029 94 R CA 0.847 56.996 56.100 0.082 0.000 1.018 94 R CB 0.073 30.434 30.300 0.102 0.000 0.888 94 R HN 0.168 nan 8.270 nan 0.000 0.471 95 D N -0.165 120.265 120.400 0.049 0.000 2.402 95 D HA 0.162 4.816 4.640 0.024 0.000 0.216 95 D C 1.258 177.563 176.300 0.009 0.000 1.128 95 D CA 0.028 54.042 54.000 0.022 0.000 0.833 95 D CB 0.563 41.368 40.800 0.009 0.000 0.971 95 D HN 0.089 nan 8.370 nan 0.000 0.503 96 A N 0.645 123.476 122.820 0.019 0.000 1.927 96 A HA -0.154 4.180 4.320 0.024 0.000 0.220 96 A C 2.275 179.860 177.584 0.001 0.000 1.185 96 A CA 2.074 54.118 52.037 0.012 0.000 0.639 96 A CB -1.027 17.984 19.000 0.018 0.000 0.820 96 A HN 0.328 nan 8.150 nan 0.000 0.451 97 G N -1.647 107.154 108.800 0.001 0.000 2.509 97 G HA2 0.376 4.350 3.960 0.024 0.000 0.218 97 G HA3 0.376 4.350 3.960 0.024 0.000 0.218 97 G C 1.173 176.059 174.900 -0.024 0.000 1.124 97 G CA 0.817 45.913 45.100 -0.007 0.000 0.776 97 G HN 1.765 nan 8.290 nan 0.000 0.547 98 G N -0.374 108.407 108.800 -0.033 0.000 2.693 98 G HA2 -0.299 3.675 3.960 0.024 0.000 0.226 98 G HA3 -0.299 3.675 3.960 0.024 0.000 0.226 98 G C 0.794 175.643 174.900 -0.085 0.000 1.354 98 G CA 0.465 45.527 45.100 -0.063 0.000 0.873 98 G HN 0.497 nan 8.290 nan 0.000 0.562 99 R N 0.362 120.785 120.500 -0.129 0.000 2.083 99 R HA 0.249 4.603 4.340 0.024 0.000 0.237 99 R C 1.633 177.847 176.300 -0.143 0.000 1.137 99 R CA 2.722 58.721 56.100 -0.170 0.000 0.951 99 R CB -0.712 29.445 30.300 -0.238 0.000 0.851 99 R HN 2.727 nan 8.270 nan 0.000 0.434 100 G N -1.318 107.412 108.800 -0.116 0.000 2.566 100 G HA2 -0.186 3.788 3.960 0.024 0.000 0.599 100 G HA3 -0.186 3.788 3.960 0.024 0.000 0.599 100 G C -0.096 174.740 174.900 -0.106 0.000 1.292 100 G CA -0.256 44.779 45.100 -0.108 0.000 0.922 100 G HN 0.192 nan 8.290 nan 0.000 0.514 101 L N 0.682 121.865 121.223 -0.068 0.000 2.693 101 L HA 0.218 4.573 4.340 0.024 0.000 0.235 101 L C 1.345 178.236 176.870 0.035 0.000 1.127 101 L CA -0.230 54.620 54.840 0.018 0.000 0.914 101 L CB -0.049 42.078 42.059 0.114 0.000 1.193 101 L HN 0.455 nan 8.230 nan 0.000 0.502 102 Q N 0.239 119.877 119.800 -0.270 0.000 2.414 102 Q HA 0.060 4.414 4.340 0.024 0.000 0.206 102 Q C 1.528 177.327 176.000 -0.336 0.000 1.058 102 Q CA 0.631 56.086 55.803 -0.579 0.000 1.025 102 Q CB 0.515 28.489 28.738 -1.273 0.000 1.196 102 Q HN 0.205 nan 8.270 nan 0.000 0.586 103 T N -2.749 111.667 114.554 -0.229 0.000 3.035 103 T HA 0.027 4.391 4.350 0.024 0.000 0.268 103 T C 0.693 175.465 174.700 0.119 0.000 1.109 103 T CA 0.535 62.669 62.100 0.057 0.000 1.119 103 T CB -0.288 68.725 68.868 0.241 0.000 0.900 103 T HN 0.421 nan 8.240 nan 0.000 0.503 104 F N -0.072 119.892 119.950 0.024 0.000 2.538 104 F HA 0.695 5.237 4.527 0.025 0.000 0.325 104 F C -0.352 175.431 175.800 -0.029 0.000 1.066 104 F CA -2.207 55.815 58.000 0.037 0.000 0.946 104 F CB 0.782 39.810 39.000 0.046 0.000 1.199 104 F HN -0.245 nan 8.300 nan 0.000 0.473 105 D N 2.386 122.859 120.400 0.122 0.000 2.417 105 D HA 0.117 4.771 4.640 0.024 0.000 0.250 105 D C 0.513 176.915 176.300 0.170 0.000 1.166 105 D CA 0.247 54.244 54.000 -0.005 0.000 0.881 105 D CB 1.141 41.879 40.800 -0.103 0.000 1.164 105 D HN 0.752 nan 8.370 nan 0.000 0.467 106 L N 3.490 124.735 121.223 0.037 0.000 2.628 106 L HA 0.157 4.512 4.340 0.024 0.000 0.229 106 L C 1.437 178.374 176.870 0.112 0.000 1.137 106 L CA -0.137 54.759 54.840 0.094 0.000 0.909 106 L CB 0.050 42.106 42.059 -0.005 0.000 1.137 106 L HN 0.112 nan 8.230 nan 0.000 0.470 107 R N -0.736 119.823 120.500 0.099 0.000 2.774 107 R HA 0.149 4.503 4.340 0.024 0.000 0.269 107 R C 0.774 177.190 176.300 0.193 0.000 1.068 107 R CA 0.267 56.397 56.100 0.050 0.000 1.180 107 R CB 0.818 31.052 30.300 -0.111 0.000 1.077 107 R HN -0.066 nan 8.270 nan 0.000 0.513 108 T N -0.800 113.829 114.554 0.124 0.000 3.311 108 T HA -0.020 4.344 4.350 0.024 0.000 0.239 108 T C 1.647 176.427 174.700 0.132 0.000 0.976 108 T CA 0.418 62.622 62.100 0.173 0.000 1.283 108 T CB -0.048 68.880 68.868 0.101 0.000 1.113 108 T HN 0.539 nan 8.240 nan 0.000 0.392 109 T N 2.826 117.428 114.554 0.081 0.000 2.737 109 T HA -0.079 4.286 4.350 0.024 0.000 0.269 109 T C 1.881 176.630 174.700 0.081 0.000 1.040 109 T CA 1.039 63.195 62.100 0.093 0.000 1.142 109 T CB -0.375 68.573 68.868 0.133 0.000 0.861 109 T HN 0.106 nan 8.240 nan 0.000 0.456 110 I N 0.679 121.252 120.570 0.006 0.000 2.394 110 I HA -0.114 4.071 4.170 0.024 0.000 0.251 110 I C 2.014 178.151 176.117 0.032 0.000 1.136 110 I CA 1.355 62.645 61.300 -0.017 0.000 1.425 110 I CB -0.333 37.596 38.000 -0.118 0.000 1.079 110 I HN 0.359 nan 8.210 nan 0.000 0.425 111 H N -1.491 117.662 119.070 0.138 0.000 2.357 111 H HA -0.078 4.493 4.556 0.025 0.000 0.301 111 H C 2.305 177.708 175.328 0.124 0.000 1.082 111 H CA 1.594 57.738 56.048 0.160 0.000 1.342 111 H CB -0.131 29.725 29.762 0.158 0.000 1.389 111 H HN 0.162 nan 8.280 nan 0.000 0.511 112 V N 0.346 120.384 119.914 0.207 0.000 2.287 112 V HA -0.275 3.860 4.120 0.024 0.000 0.248 112 V C 2.390 178.559 176.094 0.125 0.000 1.053 112 V CA 1.658 64.031 62.300 0.121 0.000 1.027 112 V CB -0.528 31.323 31.823 0.046 0.000 0.646 112 V HN 0.270 nan 8.190 nan 0.000 0.447 113 V N -0.041 119.953 119.914 0.134 0.000 2.252 113 V HA -0.342 3.793 4.120 0.024 0.000 0.249 113 V C 2.556 178.731 176.094 0.134 0.000 1.056 113 V CA 2.805 65.186 62.300 0.134 0.000 1.022 113 V CB -1.262 30.639 31.823 0.130 0.000 0.641 113 V HN 0.636 nan 8.190 nan 0.000 0.445 114 T N 0.269 114.912 114.554 0.148 0.000 2.720 114 T HA -0.140 4.224 4.350 0.024 0.000 0.268 114 T C 1.921 176.693 174.700 0.121 0.000 1.037 114 T CA 1.593 63.776 62.100 0.139 0.000 1.144 114 T CB -0.778 68.190 68.868 0.167 0.000 0.864 114 T HN 0.648 nan 8.240 nan 0.000 0.444 115 G N 1.357 110.239 108.800 0.136 0.000 2.446 115 G HA2 -0.175 3.799 3.960 0.024 0.000 0.217 115 G HA3 -0.175 3.799 3.960 0.024 0.000 0.217 115 G C 1.521 176.466 174.900 0.076 0.000 1.168 115 G CA 0.681 45.845 45.100 0.107 0.000 0.771 115 G HN 0.512 nan 8.290 nan 0.000 0.551 116 I N 0.289 120.909 120.570 0.083 0.000 2.315 116 I HA -0.089 4.096 4.170 0.024 0.000 0.248 116 I C 2.628 178.794 176.117 0.082 0.000 1.117 116 I CA 1.178 62.524 61.300 0.076 0.000 1.404 116 I CB -0.203 37.852 38.000 0.091 0.000 1.071 116 I HN 0.299 nan 8.210 nan 0.000 0.419 117 E N 1.593 121.853 120.200 0.101 0.000 2.051 117 E HA -0.264 4.100 4.350 0.024 0.000 0.192 117 E C 2.317 178.950 176.600 0.054 0.000 0.991 117 E CA 1.472 57.939 56.400 0.112 0.000 0.799 117 E CB -0.027 29.750 29.700 0.130 0.000 0.748 117 E HN 0.459 nan 8.360 nan 0.000 0.449 118 A N 1.367 124.210 122.820 0.038 0.000 1.892 118 A HA -0.187 4.148 4.320 0.024 0.000 0.218 118 A C 2.424 179.995 177.584 -0.022 0.000 1.188 118 A CA 2.297 54.334 52.037 -0.001 0.000 0.631 118 A CB -0.926 18.077 19.000 0.005 0.000 0.822 118 A HN 0.441 nan 8.150 nan 0.000 0.447 119 A N -1.298 121.520 122.820 -0.004 0.000 1.898 119 A HA -0.080 4.255 4.320 0.024 0.000 0.216 119 A C 2.180 179.748 177.584 -0.027 0.000 1.181 119 A CA 1.944 53.973 52.037 -0.015 0.000 0.620 119 A CB -0.451 18.550 19.000 0.001 0.000 0.819 119 A HN 0.428 nan 8.150 nan 0.000 0.442 120 M N -0.414 119.178 119.600 -0.014 0.000 2.132 120 M HA -0.010 4.485 4.480 0.024 0.000 0.263 120 M C 2.110 178.318 176.300 -0.153 0.000 1.065 120 M CA 1.219 56.494 55.300 -0.042 0.000 1.122 120 M CB -1.333 31.287 32.600 0.033 0.000 1.365 120 M HN 0.384 nan 8.290 nan 0.000 0.411 121 L N -0.347 120.775 121.223 -0.168 0.000 2.201 121 L HA -0.209 4.145 4.340 0.024 0.000 0.212 121 L C 2.152 178.916 176.870 -0.178 0.000 1.105 121 L CA 0.879 55.576 54.840 -0.238 0.000 0.775 121 L CB -0.630 41.331 42.059 -0.164 0.000 0.913 121 L HN 0.258 nan 8.230 nan 0.000 0.440 122 D N 0.419 120.741 120.400 -0.130 0.000 2.117 122 D HA -0.156 4.499 4.640 0.024 0.000 0.198 122 D C 2.289 178.531 176.300 -0.097 0.000 0.982 122 D CA 1.271 55.200 54.000 -0.119 0.000 0.828 122 D CB 0.069 40.816 40.800 -0.088 0.000 0.967 122 D HN 0.193 nan 8.370 nan 0.000 0.464 123 L N -0.192 120.990 121.223 -0.067 0.000 2.056 123 L HA -0.118 4.237 4.340 0.024 0.000 0.207 123 L C 2.475 179.351 176.870 0.010 0.000 1.078 123 L CA 0.417 55.250 54.840 -0.012 0.000 0.749 123 L CB -0.358 41.705 42.059 0.007 0.000 0.901 123 L HN 0.146 nan 8.230 nan 0.000 0.433 124 L N 0.212 121.397 121.223 -0.064 0.000 2.017 124 L HA -0.080 4.274 4.340 0.024 0.000 0.208 124 L C 2.375 179.236 176.870 -0.014 0.000 1.073 124 L CA 2.121 56.935 54.840 -0.043 0.000 0.745 124 L CB -1.079 40.844 42.059 -0.228 0.000 0.894 124 L HN 0.143 nan 8.230 nan 0.000 0.432 125 G N -1.586 107.165 108.800 -0.082 0.000 2.418 125 G HA2 -0.283 3.691 3.960 0.024 0.000 0.217 125 G HA3 -0.283 3.691 3.960 0.024 0.000 0.217 125 G C 1.474 176.336 174.900 -0.063 0.000 1.158 125 G CA 0.778 45.828 45.100 -0.084 0.000 0.771 125 G HN 0.527 nan 8.290 nan 0.000 0.545 126 Q N -0.824 118.932 119.800 -0.074 0.000 2.084 126 Q HA -0.142 4.213 4.340 0.024 0.000 0.202 126 Q C 2.312 178.319 176.000 0.011 0.000 0.978 126 Q CA 1.471 57.197 55.803 -0.130 0.000 0.844 126 Q CB -0.210 28.323 28.738 -0.342 0.000 0.898 126 Q HN 0.725 nan 8.270 nan 0.000 0.426 127 H N 0.260 119.356 119.070 0.043 0.000 2.423 127 H HA -0.008 4.562 4.556 0.024 0.000 0.297 127 H C 1.441 176.808 175.328 0.064 0.000 1.075 127 H CA 1.217 57.335 56.048 0.116 0.000 1.342 127 H CB 0.070 29.891 29.762 0.100 0.000 1.395 127 H HN 0.118 nan 8.280 nan 0.000 0.530 128 L N -1.116 120.034 121.223 -0.122 0.000 2.567 128 L HA 0.225 4.580 4.340 0.024 0.000 0.225 128 L C 1.516 178.326 176.870 -0.100 0.000 1.119 128 L CA 0.485 55.224 54.840 -0.167 0.000 0.871 128 L CB 0.219 42.233 42.059 -0.074 0.000 1.036 128 L HN 0.597 nan 8.230 nan 0.000 0.459 129 G N 1.180 109.938 108.800 -0.070 0.000 2.147 129 G HA2 -0.230 3.744 3.960 0.024 0.000 0.244 129 G HA3 -0.230 3.744 3.960 0.024 0.000 0.244 129 G C 0.094 174.969 174.900 -0.041 0.000 1.005 129 G CA 0.263 45.334 45.100 -0.049 0.000 0.713 129 G HN 0.285 nan 8.290 nan 0.000 0.515 130 V N -2.598 117.289 119.914 -0.046 0.000 3.040 130 V HA 0.874 5.009 4.120 0.024 0.000 0.312 130 V C 0.150 176.216 176.094 -0.047 0.000 1.115 130 V CA -1.078 61.200 62.300 -0.036 0.000 0.998 130 V CB 1.764 33.569 31.823 -0.031 0.000 1.042 130 V HN 0.650 nan 8.190 nan 0.000 0.433 131 N N 1.618 120.305 118.700 -0.021 0.000 2.399 131 N HA 0.205 4.959 4.740 0.024 0.000 0.250 131 N C 0.850 176.298 175.510 -0.104 0.000 1.272 131 N CA 0.020 53.048 53.050 -0.036 0.000 0.928 131 N CB 0.817 39.384 38.487 0.134 0.000 1.158 131 N HN 0.432 nan 8.380 nan 0.000 0.463 132 V N -0.131 119.592 119.914 -0.318 0.000 2.490 132 V HA -0.237 3.897 4.120 0.024 0.000 0.250 132 V C 2.412 178.473 176.094 -0.056 0.000 1.061 132 V CA 2.265 64.407 62.300 -0.263 0.000 1.064 132 V CB -1.501 30.056 31.823 -0.443 0.000 0.670 132 V HN 0.869 nan 8.190 nan 0.000 0.461 133 A N -0.251 122.656 122.820 0.145 0.000 1.948 133 A HA -0.242 4.093 4.320 0.024 0.000 0.220 133 A C 2.389 179.998 177.584 0.043 0.000 1.177 133 A CA 2.362 54.489 52.037 0.150 0.000 0.636 133 A CB -0.645 18.472 19.000 0.195 0.000 0.815 133 A HN 0.530 nan 8.150 nan 0.000 0.449 134 S N -0.679 115.037 115.700 0.027 0.000 2.555 134 S HA 0.142 4.626 4.470 0.024 0.000 0.230 134 S C 1.263 175.858 174.600 -0.008 0.000 0.978 134 S CA 0.627 58.828 58.200 0.001 0.000 0.934 134 S CB -0.188 63.010 63.200 -0.003 0.000 0.766 134 S HN 0.514 nan 8.310 nan 0.000 0.533 135 L N 0.488 121.703 121.223 -0.014 0.000 2.640 135 L HA 0.345 4.699 4.340 0.024 0.000 0.230 135 L C -0.124 176.754 176.870 0.014 0.000 1.123 135 L CA 0.196 55.031 54.840 -0.009 0.000 0.900 135 L CB 0.067 42.099 42.059 -0.046 0.000 1.146 135 L HN 0.169 nan 8.230 nan 0.000 0.484 136 L N -0.946 120.279 121.223 0.005 0.000 2.331 136 L HA 0.594 4.948 4.340 0.024 0.000 0.275 136 L C 1.327 178.186 176.870 -0.018 0.000 1.022 136 L CA -0.274 54.569 54.840 0.006 0.000 0.812 136 L CB 1.357 43.415 42.059 -0.002 0.000 1.257 136 L HN 0.157 nan 8.230 nan 0.000 0.435 137 G N 1.827 110.617 108.800 -0.018 0.000 2.690 137 G HA2 -0.331 3.644 3.960 0.024 0.000 0.334 137 G HA3 -0.331 3.644 3.960 0.024 0.000 0.334 137 G C 0.297 175.176 174.900 -0.034 0.000 1.250 137 G CA 0.601 45.677 45.100 -0.040 0.000 0.994 137 G HN 0.736 nan 8.290 nan 0.000 0.549 138 D N 3.027 123.396 120.400 -0.052 0.000 2.615 138 D HA 0.476 5.130 4.640 0.024 0.000 0.236 138 D C 1.219 177.495 176.300 -0.041 0.000 1.233 138 D CA 1.526 55.502 54.000 -0.041 0.000 0.829 138 D CB -0.135 40.637 40.800 -0.046 0.000 1.024 138 D HN 1.492 nan 8.370 nan 0.000 0.490 139 G N 1.198 109.976 108.800 -0.036 0.000 2.660 139 G HA2 -0.236 3.738 3.960 0.024 0.000 0.247 139 G HA3 -0.236 3.738 3.960 0.024 0.000 0.247 139 G C -0.360 174.516 174.900 -0.040 0.000 1.328 139 G CA -0.885 44.197 45.100 -0.030 0.000 0.884 139 G HN 0.284 nan 8.290 nan 0.000 0.531 140 Q N -0.195 119.588 119.800 -0.029 0.000 2.313 140 Q HA 0.381 4.735 4.340 0.024 0.000 0.266 140 Q C 1.068 177.036 176.000 -0.054 0.000 0.989 140 Q CA 0.024 55.807 55.803 -0.033 0.000 0.890 140 Q CB 0.471 29.199 28.738 -0.016 0.000 1.200 140 Q HN 0.515 nan 8.270 nan 0.000 0.396 141 Q N 2.743 122.500 119.800 -0.072 0.000 2.378 141 Q HA 0.136 4.490 4.340 0.024 0.000 0.229 141 Q C -0.142 175.815 176.000 -0.072 0.000 0.882 141 Q CA 0.634 56.384 55.803 -0.088 0.000 0.936 141 Q CB 0.902 29.561 28.738 -0.132 0.000 1.092 141 Q HN 0.664 nan 8.270 nan 0.000 0.535 142 R N -1.111 119.353 120.500 -0.060 0.000 2.764 142 R HA 0.478 4.833 4.340 0.024 0.000 0.270 142 R C 0.250 176.522 176.300 -0.047 0.000 1.014 142 R CA -0.100 55.971 56.100 -0.047 0.000 0.904 142 R CB 0.452 30.729 30.300 -0.039 0.000 1.236 142 R HN -0.105 nan 8.270 nan 0.000 0.466 143 S N -1.322 114.351 115.700 -0.044 0.000 2.524 143 S HA 0.085 4.569 4.470 0.024 0.000 0.215 143 S C -0.152 174.410 174.600 -0.064 0.000 0.986 143 S CA -0.115 58.051 58.200 -0.055 0.000 0.911 143 S CB -0.268 62.903 63.200 -0.049 0.000 0.805 143 S HN 0.687 nan 8.310 nan 0.000 0.501 144 E N -0.121 120.052 120.200 -0.044 0.000 2.366 144 E HA 0.656 5.021 4.350 0.024 0.000 0.278 144 E C -1.772 174.827 176.600 -0.002 0.000 0.923 144 E CA -1.229 55.150 56.400 -0.034 0.000 0.761 144 E CB 2.000 31.683 29.700 -0.027 0.000 1.231 144 E HN -0.023 nan 8.360 nan 0.000 0.443 145 V N 1.397 121.326 119.914 0.024 0.000 2.487 145 V HA 0.286 4.421 4.120 0.024 0.000 0.298 145 V C -0.248 175.900 176.094 0.089 0.000 1.028 145 V CA -0.761 61.583 62.300 0.073 0.000 0.860 145 V CB 1.409 33.302 31.823 0.117 0.000 0.991 145 V HN 0.781 nan 8.190 nan 0.000 0.427 146 E N 4.878 125.128 120.200 0.084 0.000 2.313 146 E HA 0.409 4.774 4.350 0.024 0.000 0.276 146 E C -0.831 175.835 176.600 0.109 0.000 1.031 146 E CA -0.537 55.912 56.400 0.083 0.000 0.857 146 E CB 0.731 30.464 29.700 0.054 0.000 1.040 146 E HN 0.481 nan 8.360 nan 0.000 0.408 147 M N 3.993 123.686 119.600 0.155 0.000 2.578 147 M HA 0.319 4.813 4.480 0.024 0.000 0.321 147 M C -0.524 175.851 176.300 0.126 0.000 1.182 147 M CA -1.135 54.273 55.300 0.179 0.000 0.965 147 M CB 1.089 33.885 32.600 0.326 0.000 1.694 147 M HN 0.442 nan 8.290 nan 0.000 0.461 148 L N -0.109 121.045 121.223 -0.114 0.000 2.358 148 L HA 0.979 5.334 4.340 0.024 0.000 0.268 148 L C 0.348 176.620 176.870 -0.996 0.000 1.032 148 L CA -0.504 54.088 54.840 -0.413 0.000 0.805 148 L CB 0.333 42.187 42.059 -0.342 0.000 1.253 148 L HN 0.711 nan 8.230 nan 0.000 0.452 149 G N 0.085 108.059 108.800 -1.376 0.000 2.350 149 G HA2 0.306 4.280 3.960 0.024 0.000 0.306 149 G HA3 0.306 4.280 3.960 0.024 0.000 0.306 149 G C -1.187 173.455 174.900 -0.430 0.000 1.094 149 G CA -0.186 44.043 45.100 -1.451 0.000 0.953 149 G HN 0.557 nan 8.290 nan 0.000 0.420 150 Y N 4.440 124.507 120.300 -0.388 0.000 2.600 150 Y HA 0.327 4.892 4.550 0.025 0.000 0.351 150 Y C 0.526 176.541 175.900 0.192 0.000 1.042 150 Y CA -1.235 56.803 58.100 -0.104 0.000 1.333 150 Y CB 0.030 38.477 38.460 -0.022 0.000 1.172 150 Y HN 0.300 nan 8.280 nan 0.000 0.517 151 L N 5.502 126.933 121.223 0.346 0.000 2.375 151 L HA 0.424 4.779 4.340 0.024 0.000 0.271 151 L C -0.677 176.309 176.870 0.193 0.000 1.107 151 L CA -0.324 54.715 54.840 0.331 0.000 0.806 151 L CB 0.781 42.861 42.059 0.035 0.000 1.146 151 L HN 0.358 nan 8.230 nan 0.000 0.447 152 F N 0.245 120.312 119.950 0.195 0.000 2.599 152 F HA 0.462 5.004 4.527 0.025 0.000 0.311 152 F C -0.304 175.426 175.800 -0.117 0.000 1.076 152 F CA -0.525 57.423 58.000 -0.088 0.000 0.937 152 F CB 1.829 40.607 39.000 -0.371 0.000 1.282 152 F HN 0.092 nan 8.300 nan 0.000 0.460 153 F N 2.060 122.116 119.950 0.176 0.000 2.427 153 F HA 0.462 5.003 4.527 0.023 0.000 0.352 153 F C 0.028 175.842 175.800 0.024 0.000 1.100 153 F CA -0.662 57.394 58.000 0.092 0.000 1.191 153 F CB 0.830 39.863 39.000 0.056 0.000 1.128 153 F HN -0.085 nan 8.300 nan 0.000 0.533 154 V N 3.862 123.881 119.914 0.175 0.000 2.370 154 V HA 0.525 4.659 4.120 0.024 0.000 0.283 154 V C 0.645 176.714 176.094 -0.043 0.000 1.023 154 V CA -0.990 61.303 62.300 -0.012 0.000 0.857 154 V CB 0.959 32.775 31.823 -0.012 0.000 0.985 154 V HN 0.905 nan 8.190 nan 0.000 0.443 155 G N 2.672 111.392 108.800 -0.133 0.000 2.636 155 G HA2 0.078 4.052 3.960 0.024 0.000 0.246 155 G HA3 0.078 4.052 3.960 0.024 0.000 0.246 155 G C 0.071 174.870 174.900 -0.170 0.000 1.216 155 G CA -0.462 44.554 45.100 -0.140 0.000 0.854 155 G HN 0.809 nan 8.290 nan 0.000 0.572 156 N N 0.103 118.727 118.700 -0.126 0.000 2.415 156 N HA 0.035 4.790 4.740 0.024 0.000 0.250 156 N C 1.940 177.359 175.510 -0.152 0.000 1.127 156 N CA -0.478 52.504 53.050 -0.113 0.000 0.945 156 N CB 0.303 38.752 38.487 -0.063 0.000 1.196 156 N HN 0.608 nan 8.380 nan 0.000 0.499 157 R N 3.095 123.465 120.500 -0.217 0.000 2.200 157 R HA -0.148 4.206 4.340 0.024 0.000 0.234 157 R C 0.834 177.106 176.300 -0.046 0.000 1.127 157 R CA 1.086 57.058 56.100 -0.213 0.000 0.989 157 R CB -0.142 30.031 30.300 -0.213 0.000 0.869 157 R HN 0.485 nan 8.270 nan 0.000 0.459 158 K N 0.575 120.942 120.400 -0.055 0.000 2.432 158 K HA 0.102 4.436 4.320 0.024 0.000 0.196 158 K C 1.641 178.216 176.600 -0.042 0.000 1.038 158 K CA 0.715 56.978 56.287 -0.039 0.000 0.986 158 K CB 0.272 32.752 32.500 -0.033 0.000 0.782 158 K HN 0.283 nan 8.250 nan 0.000 0.485 159 A N 1.564 124.359 122.820 -0.043 0.000 2.238 159 A HA -0.020 4.315 4.320 0.024 0.000 0.208 159 A C 0.851 178.409 177.584 -0.042 0.000 1.177 159 A CA 0.614 52.636 52.037 -0.025 0.000 0.804 159 A CB -0.272 18.721 19.000 -0.011 0.000 0.823 159 A HN 0.301 nan 8.150 nan 0.000 0.482 160 T N -4.630 109.858 114.554 -0.110 0.000 2.906 160 T HA 0.576 4.940 4.350 0.024 0.000 0.295 160 T C -2.641 171.869 174.700 -0.316 0.000 1.075 160 T CA -1.373 60.527 62.100 -0.333 0.000 1.005 160 T CB 2.351 71.037 68.868 -0.303 0.000 1.136 160 T HN -0.058 nan 8.240 nan 0.000 0.498 161 P HA 0.281 nan 4.420 nan 0.000 0.255 161 P C 0.310 177.461 177.300 -0.249 0.000 1.248 161 P CA -0.288 62.647 63.100 -0.275 0.000 0.807 161 P CB 0.127 31.690 31.700 -0.228 0.000 1.150 162 L N 2.757 123.782 121.223 -0.330 0.000 2.461 162 L HA 0.136 4.491 4.340 0.024 0.000 0.272 162 L C -1.263 175.411 176.870 -0.326 0.000 1.197 162 L CA -1.566 53.065 54.840 -0.349 0.000 0.836 162 L CB -0.198 41.554 42.059 -0.511 0.000 1.105 162 L HN -0.111 nan 8.230 nan 0.000 0.477 163 P HA 0.057 nan 4.420 nan 0.000 0.220 163 P C -0.946 176.112 177.300 -0.404 0.000 1.806 163 P CA -0.114 62.816 63.100 -0.284 0.000 0.976 163 P CB -0.380 31.232 31.700 -0.146 0.000 1.952 164 Y N 0.492 120.654 120.300 -0.231 0.000 2.346 164 Y HA 0.075 4.639 4.550 0.024 0.000 0.330 164 Y C 1.669 177.447 175.900 -0.204 0.000 1.178 164 Y CA -0.166 57.802 58.100 -0.220 0.000 1.331 164 Y CB 0.638 39.000 38.460 -0.164 0.000 1.253 164 Y HN 0.172 nan 8.280 nan 0.000 0.529 165 Q N 1.537 121.293 119.800 -0.073 0.000 2.396 165 Q HA 0.394 4.748 4.340 0.024 0.000 0.221 165 Q C -0.410 175.281 176.000 -0.514 0.000 1.025 165 Q CA -0.181 55.446 55.803 -0.292 0.000 0.946 165 Q CB 1.579 30.087 28.738 -0.384 0.000 1.224 165 Q HN 0.794 nan 8.270 nan 0.000 0.539 166 S N -0.705 114.632 115.700 -0.607 0.000 2.547 166 S HA 0.446 4.931 4.470 0.024 0.000 0.270 166 S C -1.041 173.337 174.600 -0.370 0.000 1.150 166 S CA -0.909 56.956 58.200 -0.559 0.000 0.850 166 S CB 1.420 64.496 63.200 -0.206 0.000 1.118 166 S HN 0.519 nan 8.310 nan 0.000 0.461 167 Q N 1.168 120.881 119.800 -0.145 0.000 3.048 167 Q HA 0.301 4.655 4.340 0.024 0.000 0.337 167 Q C -2.127 173.884 176.000 0.018 0.000 0.845 167 Q CA -1.719 54.064 55.803 -0.034 0.000 0.942 167 Q CB 1.515 30.279 28.738 0.045 0.000 1.454 167 Q HN 0.610 nan 8.270 nan 0.000 0.392 168 P HA -0.146 nan 4.420 nan 0.000 0.222 168 P C -0.029 177.276 177.300 0.008 0.000 1.147 168 P CA 1.165 64.266 63.100 0.001 0.000 0.790 168 P CB 0.534 32.226 31.700 -0.013 0.000 0.780 169 D N -1.130 119.274 120.400 0.007 0.000 2.367 169 D HA 0.010 4.664 4.640 0.024 0.000 0.207 169 D C 0.673 176.989 176.300 0.027 0.000 1.034 169 D CA 0.160 54.167 54.000 0.012 0.000 0.861 169 D CB -0.456 40.346 40.800 0.004 0.000 0.943 169 D HN 0.162 nan 8.370 nan 0.000 0.515 170 D N 0.850 121.277 120.400 0.045 0.000 2.488 170 D HA -0.053 4.602 4.640 0.024 0.000 0.238 170 D C 1.350 177.687 176.300 0.061 0.000 1.138 170 D CA 0.257 54.304 54.000 0.078 0.000 0.873 170 D CB 1.115 42.004 40.800 0.148 0.000 1.183 170 D HN 0.014 nan 8.370 nan 0.000 0.458 171 S N 1.976 117.709 115.700 0.056 0.000 2.461 171 S HA -0.099 4.385 4.470 0.024 0.000 0.228 171 S C 1.319 175.922 174.600 0.006 0.000 1.005 171 S CA -0.325 57.891 58.200 0.026 0.000 0.942 171 S CB -0.117 63.095 63.200 0.019 0.000 0.776 171 S HN 0.510 nan 8.310 nan 0.000 0.514 172 C N 3.504 122.809 119.300 0.007 0.000 2.442 172 C HA 0.323 4.798 4.460 0.024 0.000 0.362 172 C C 1.398 176.363 174.990 -0.043 0.000 1.242 172 C CA -0.798 58.165 59.018 -0.091 0.000 1.741 172 C CB -1.085 26.470 27.740 -0.309 0.000 2.378 172 C HN 0.442 nan 8.230 nan 0.000 0.549 173 D N 3.086 123.474 120.400 -0.020 0.000 2.158 173 D HA -0.180 4.475 4.640 0.024 0.000 0.197 173 D C 1.672 177.995 176.300 0.038 0.000 0.995 173 D CA 1.543 55.555 54.000 0.020 0.000 0.846 173 D CB -0.232 40.594 40.800 0.043 0.000 0.941 173 D HN 0.929 nan 8.370 nan 0.000 0.456 174 W N 1.005 122.222 121.300 -0.139 0.000 2.354 174 W HA -0.231 4.444 4.660 0.024 0.000 0.315 174 W C 1.906 178.411 176.519 -0.023 0.000 1.206 174 W CA 0.942 58.211 57.345 -0.127 0.000 1.290 174 W CB -0.678 28.660 29.460 -0.205 0.000 1.152 174 W HN 0.077 nan 8.180 nan 0.000 0.489 175 Y N 0.307 120.455 120.300 -0.254 0.000 2.256 175 Y HA -0.290 4.274 4.550 0.024 0.000 0.288 175 Y C 2.915 178.672 175.900 -0.238 0.000 1.155 175 Y CA 1.483 59.405 58.100 -0.296 0.000 1.203 175 Y CB -0.437 37.990 38.460 -0.056 0.000 0.980 175 Y HN 0.015 nan 8.280 nan 0.000 0.530 176 R N 0.715 121.216 120.500 0.002 0.000 2.057 176 R HA -0.071 4.284 4.340 0.024 0.000 0.224 176 R C 2.057 178.317 176.300 -0.067 0.000 1.136 176 R CA 0.829 56.941 56.100 0.020 0.000 0.968 176 R CB -0.402 29.913 30.300 0.025 0.000 0.863 176 R HN 0.278 nan 8.270 nan 0.000 0.433 177 L N 1.707 122.844 121.223 -0.143 0.000 2.265 177 L HA -0.103 4.252 4.340 0.024 0.000 0.215 177 L C 2.460 179.159 176.870 -0.286 0.000 1.117 177 L CA 1.201 55.952 54.840 -0.149 0.000 0.782 177 L CB -0.358 41.660 42.059 -0.069 0.000 0.914 177 L HN 0.321 nan 8.230 nan 0.000 0.441 178 R N -1.131 118.971 120.500 -0.663 0.000 2.328 178 R HA -0.114 4.240 4.340 0.024 0.000 0.207 178 R C 1.142 177.189 176.300 -0.422 0.000 1.056 178 R CA 1.027 56.661 56.100 -0.778 0.000 1.016 178 R CB -0.424 28.945 30.300 -1.552 0.000 0.872 178 R HN 0.468 nan 8.270 nan 0.000 0.471 179 H N 0.009 119.000 119.070 -0.130 0.000 2.652 179 H HA 0.285 4.856 4.556 0.024 0.000 0.274 179 H C -0.251 175.020 175.328 -0.095 0.000 1.021 179 H CA -0.190 55.802 56.048 -0.095 0.000 1.187 179 H CB 0.634 30.341 29.762 -0.092 0.000 1.505 179 H HN 0.189 nan 8.280 nan 0.000 0.530 180 E N 1.477 121.681 120.200 0.006 0.000 2.214 180 E HA 0.110 4.475 4.350 0.024 0.000 0.274 180 E C 0.130 176.724 176.600 -0.010 0.000 0.977 180 E CA -0.563 55.834 56.400 -0.005 0.000 0.827 180 E CB 2.021 31.722 29.700 0.000 0.000 1.130 180 E HN 0.281 nan 8.360 nan 0.000 0.394 181 E N 1.014 121.202 120.200 -0.019 0.000 2.608 181 E HA 0.101 4.465 4.350 0.024 0.000 0.259 181 E C -1.106 175.517 176.600 0.038 0.000 0.951 181 E CA 0.141 56.537 56.400 -0.007 0.000 0.945 181 E CB 0.325 30.017 29.700 -0.015 0.000 0.916 181 E HN 0.470 nan 8.360 nan 0.000 0.477 182 A N 6.529 129.397 122.820 0.080 0.000 2.745 182 A HA 0.310 4.644 4.320 0.024 0.000 0.301 182 A C -0.374 177.358 177.584 0.247 0.000 1.188 182 A CA -0.646 51.477 52.037 0.143 0.000 0.746 182 A CB 0.762 19.856 19.000 0.156 0.000 1.207 182 A HN 0.604 nan 8.150 nan 0.000 0.432 183 M N 1.604 121.320 119.600 0.193 0.000 2.596 183 M HA 0.181 4.675 4.480 0.024 0.000 0.364 183 M C 0.306 176.687 176.300 0.134 0.000 1.158 183 M CA 0.389 55.786 55.300 0.161 0.000 0.940 183 M CB -0.310 32.293 32.600 0.004 0.000 1.388 183 M HN 0.792 nan 8.290 nan 0.000 0.522 184 T N -3.844 110.846 114.554 0.226 0.000 2.896 184 T HA 0.557 4.921 4.350 0.024 0.000 0.297 184 T C -2.584 172.250 174.700 0.224 0.000 1.108 184 T CA -1.405 60.804 62.100 0.181 0.000 1.004 184 T CB 2.808 71.734 68.868 0.097 0.000 1.159 184 T HN -0.258 nan 8.240 nan 0.000 0.499 185 P HA -0.073 nan 4.420 nan 0.000 0.215 185 P C 0.976 178.332 177.300 0.093 0.000 1.157 185 P CA 1.128 64.314 63.100 0.143 0.000 0.868 185 P CB -0.013 31.755 31.700 0.113 0.000 0.788 186 D N -0.788 119.658 120.400 0.077 0.000 2.116 186 D HA -0.172 4.482 4.640 0.024 0.000 0.193 186 D C 2.009 178.346 176.300 0.062 0.000 0.998 186 D CA 1.798 55.831 54.000 0.055 0.000 0.836 186 D CB -0.926 39.901 40.800 0.045 0.000 0.951 186 D HN 0.050 nan 8.370 nan 0.000 0.449 187 A N 0.413 123.282 122.820 0.082 0.000 1.877 187 A HA -0.141 4.193 4.320 0.024 0.000 0.216 187 A C 2.554 180.191 177.584 0.089 0.000 1.186 187 A CA 1.369 53.459 52.037 0.089 0.000 0.620 187 A CB -0.780 18.287 19.000 0.111 0.000 0.822 187 A HN 0.158 nan 8.150 nan 0.000 0.443 188 V N -0.289 119.677 119.914 0.086 0.000 2.343 188 V HA -0.224 3.911 4.120 0.024 0.000 0.247 188 V C 2.571 178.669 176.094 0.006 0.000 1.051 188 V CA 1.943 64.256 62.300 0.022 0.000 1.036 188 V CB -0.684 31.097 31.823 -0.070 0.000 0.654 188 V HN 0.379 nan 8.190 nan 0.000 0.451 189 V N -0.180 119.747 119.914 0.022 0.000 2.407 189 V HA -0.267 3.867 4.120 0.024 0.000 0.248 189 V C 2.542 178.668 176.094 0.053 0.000 1.055 189 V CA 2.287 64.604 62.300 0.027 0.000 1.049 189 V CB -0.798 31.039 31.823 0.023 0.000 0.662 189 V HN 0.471 nan 8.190 nan 0.000 0.455 190 R N -0.384 120.152 120.500 0.060 0.000 2.096 190 R HA -0.124 4.231 4.340 0.024 0.000 0.235 190 R C 2.309 178.679 176.300 0.116 0.000 1.127 190 R CA 1.488 57.634 56.100 0.078 0.000 0.968 190 R CB -0.246 30.093 30.300 0.066 0.000 0.861 190 R HN 0.438 nan 8.270 nan 0.000 0.440 191 L N -0.152 121.145 121.223 0.124 0.000 2.056 191 L HA -0.138 4.216 4.340 0.024 0.000 0.207 191 L C 2.610 179.593 176.870 0.187 0.000 1.078 191 L CA 1.298 56.268 54.840 0.217 0.000 0.749 191 L CB -0.437 41.762 42.059 0.233 0.000 0.901 191 L HN 0.311 nan 8.230 nan 0.000 0.433 192 A N -0.291 122.533 122.820 0.006 0.000 1.898 192 A HA -0.218 4.116 4.320 0.024 0.000 0.216 192 A C 2.114 179.731 177.584 0.056 0.000 1.181 192 A CA 1.555 53.446 52.037 -0.244 0.000 0.620 192 A CB -0.415 18.182 19.000 -0.672 0.000 0.819 192 A HN 0.430 nan 8.150 nan 0.000 0.442 193 E N -0.253 120.081 120.200 0.223 0.000 2.085 193 E HA -0.140 4.224 4.350 0.024 0.000 0.194 193 E C 2.304 179.079 176.600 0.291 0.000 0.994 193 E CA 1.034 57.639 56.400 0.340 0.000 0.801 193 E CB -0.280 29.536 29.700 0.192 0.000 0.743 193 E HN 0.625 nan 8.360 nan 0.000 0.453 194 A N 1.313 124.272 122.820 0.232 0.000 1.898 194 A HA -0.078 4.256 4.320 0.024 0.000 0.216 194 A C 2.367 180.064 177.584 0.190 0.000 1.181 194 A CA 1.592 53.768 52.037 0.233 0.000 0.620 194 A CB -0.576 18.617 19.000 0.322 0.000 0.819 194 A HN 0.294 nan 8.150 nan 0.000 0.442 195 A N -1.491 121.413 122.820 0.140 0.000 1.898 195 A HA -0.096 4.238 4.320 0.024 0.000 0.216 195 A C 2.135 179.840 177.584 0.200 0.000 1.181 195 A CA 1.657 53.641 52.037 -0.088 0.000 0.620 195 A CB -0.811 18.062 19.000 -0.211 0.000 0.819 195 A HN 0.704 nan 8.150 nan 0.000 0.442 196 Y N 0.673 121.107 120.300 0.223 0.000 2.181 196 Y HA -0.205 4.359 4.550 0.024 0.000 0.288 196 Y C 2.322 178.253 175.900 0.053 0.000 1.146 196 Y CA 2.101 60.342 58.100 0.235 0.000 1.164 196 Y CB -0.331 38.372 38.460 0.405 0.000 0.982 196 Y HN 0.524 nan 8.280 nan 0.000 0.515 197 E N -0.123 120.037 120.200 -0.067 0.000 2.077 197 E HA -0.275 4.089 4.350 0.024 0.000 0.193 197 E C 2.059 178.460 176.600 -0.331 0.000 0.989 197 E CA 1.556 57.822 56.400 -0.223 0.000 0.800 197 E CB -0.086 29.568 29.700 -0.076 0.000 0.746 197 E HN 0.296 nan 8.360 nan 0.000 0.452 198 K N -0.421 119.748 120.400 -0.386 0.000 2.076 198 K HA -0.092 4.242 4.320 0.024 0.000 0.204 198 K C 1.235 177.307 176.600 -0.879 0.000 1.051 198 K CA 1.440 57.312 56.287 -0.691 0.000 0.949 198 K CB -0.153 31.779 32.500 -0.946 0.000 0.726 198 K HN 0.222 nan 8.250 nan 0.000 0.443 199 Y N -1.760 118.264 120.300 -0.460 0.000 2.430 199 Y HA 0.315 4.880 4.550 0.025 0.000 0.254 199 Y C 1.064 176.527 175.900 -0.729 0.000 1.088 199 Y CA -0.086 57.621 58.100 -0.655 0.000 1.267 199 Y CB 0.956 38.797 38.460 -1.032 0.000 1.204 199 Y HN 0.148 nan 8.280 nan 0.000 0.515 200 G N 0.863 109.376 108.800 -0.479 0.000 2.198 200 G HA2 -0.301 3.674 3.960 0.024 0.000 0.257 200 G HA3 -0.301 3.674 3.960 0.024 0.000 0.257 200 G C -0.255 174.569 174.900 -0.126 0.000 1.042 200 G CA -0.380 44.480 45.100 -0.400 0.000 0.791 200 G HN 0.142 nan 8.290 nan 0.000 0.502 201 F N 0.089 120.084 119.950 0.075 0.000 2.553 201 F HA 0.275 4.816 4.527 0.024 0.000 0.356 201 F C 1.592 177.245 175.800 -0.244 0.000 1.142 201 F CA 0.078 57.956 58.000 -0.203 0.000 1.322 201 F CB 0.487 39.123 39.000 -0.607 0.000 1.126 201 F HN 0.039 nan 8.300 nan 0.000 0.599 202 N N 0.308 118.938 118.700 -0.117 0.000 2.463 202 N HA 0.008 4.763 4.740 0.024 0.000 0.183 202 N C -0.612 174.691 175.510 -0.346 0.000 1.064 202 N CA 0.407 53.372 53.050 -0.141 0.000 0.879 202 N CB 0.346 38.819 38.487 -0.023 0.000 1.148 202 N HN 0.517 nan 8.380 nan 0.000 0.451 203 D N 0.091 120.216 120.400 -0.458 0.000 2.248 203 D HA 0.379 5.034 4.640 0.024 0.000 0.246 203 D C -0.737 175.078 176.300 -0.809 0.000 1.027 203 D CA -0.170 53.557 54.000 -0.455 0.000 0.853 203 D CB 1.562 42.236 40.800 -0.210 0.000 1.243 203 D HN -0.146 nan 8.370 nan 0.000 0.462 204 F N 0.523 120.313 119.950 -0.268 0.000 2.577 204 F HA 0.408 4.950 4.527 0.024 0.000 0.318 204 F C 0.396 175.997 175.800 -0.331 0.000 1.065 204 F CA -0.944 56.850 58.000 -0.343 0.000 0.929 204 F CB 2.303 41.088 39.000 -0.359 0.000 1.237 204 F HN -0.035 nan 8.300 nan 0.000 0.468 205 K N 2.450 122.752 120.400 -0.164 0.000 2.443 205 K HA 0.694 5.028 4.320 0.024 0.000 0.252 205 K C -2.202 174.255 176.600 -0.238 0.000 0.933 205 K CA -0.806 55.296 56.287 -0.308 0.000 0.792 205 K CB 2.093 34.255 32.500 -0.564 0.000 1.185 205 K HN 0.630 nan 8.250 nan 0.000 0.425 206 L N 3.722 124.808 121.223 -0.228 0.000 2.313 206 L HA 0.462 4.817 4.340 0.024 0.000 0.283 206 L C -0.903 175.826 176.870 -0.236 0.000 1.013 206 L CA -0.359 54.343 54.840 -0.231 0.000 0.816 206 L CB 1.313 43.233 42.059 -0.231 0.000 1.236 206 L HN 0.607 nan 8.230 nan 0.000 0.419 207 K N 3.512 123.715 120.400 -0.328 0.000 2.349 207 K HA 0.609 4.943 4.320 0.024 0.000 0.288 207 K C 0.164 176.734 176.600 -0.049 0.000 1.058 207 K CA 0.384 56.504 56.287 -0.278 0.000 0.953 207 K CB 0.657 32.727 32.500 -0.717 0.000 0.997 207 K HN 0.834 nan 8.250 nan 0.000 0.477 208 G N 1.598 110.412 108.800 0.023 0.000 2.857 208 G HA2 0.479 4.453 3.960 0.024 0.000 0.217 208 G HA3 0.479 4.453 3.960 0.024 0.000 0.217 208 G C 0.313 175.289 174.900 0.126 0.000 1.357 208 G CA -0.595 44.605 45.100 0.165 0.000 1.033 208 G HN 1.065 nan 8.290 nan 0.000 0.571 209 G N -2.436 106.431 108.800 0.113 0.000 2.160 209 G HA2 -0.170 3.804 3.960 0.024 0.000 0.251 209 G HA3 -0.170 3.804 3.960 0.024 0.000 0.251 209 G C 0.663 175.663 174.900 0.166 0.000 1.008 209 G CA 0.793 45.950 45.100 0.096 0.000 0.724 209 G HN 1.075 nan 8.290 nan 0.000 0.514 210 V N -0.638 119.379 119.914 0.172 0.000 2.721 210 V HA 0.431 4.565 4.120 0.024 0.000 0.236 210 V C 1.556 177.660 176.094 0.016 0.000 1.116 210 V CA 1.470 63.829 62.300 0.098 0.000 1.148 210 V CB -0.011 31.867 31.823 0.092 0.000 0.886 210 V HN 0.335 nan 8.190 nan 0.000 0.490 211 L N -0.321 120.872 121.223 -0.049 0.000 2.298 211 L HA 0.772 5.126 4.340 0.024 0.000 0.268 211 L C 0.365 177.272 176.870 0.061 0.000 1.010 211 L CA -0.873 53.924 54.840 -0.072 0.000 0.812 211 L CB 0.893 42.800 42.059 -0.253 0.000 1.331 211 L HN 0.150 nan 8.230 nan 0.000 0.450 212 A N 0.282 123.123 122.820 0.034 0.000 2.567 212 A HA 0.250 4.585 4.320 0.024 0.000 0.240 212 A C 1.339 178.967 177.584 0.073 0.000 1.053 212 A CA 0.486 52.555 52.037 0.052 0.000 0.755 212 A CB -0.115 18.880 19.000 -0.008 0.000 0.978 212 A HN 0.966 nan 8.150 nan 0.000 0.507 213 G N 1.845 110.702 108.800 0.096 0.000 2.505 213 G HA2 -0.321 3.653 3.960 0.024 0.000 0.220 213 G HA3 -0.321 3.653 3.960 0.024 0.000 0.220 213 G C 1.240 176.052 174.900 -0.146 0.000 1.145 213 G CA 1.172 46.266 45.100 -0.011 0.000 0.761 213 G HN 0.934 nan 8.290 nan 0.000 0.571 214 E N 0.889 120.962 120.200 -0.212 0.000 2.160 214 E HA -0.205 4.159 4.350 0.024 0.000 0.195 214 E C 2.087 178.651 176.600 -0.060 0.000 0.991 214 E CA 1.550 57.845 56.400 -0.174 0.000 0.810 214 E CB -0.462 29.125 29.700 -0.189 0.000 0.742 214 E HN 0.701 nan 8.360 nan 0.000 0.466 215 E N 1.332 121.521 120.200 -0.018 0.000 2.051 215 E HA -0.140 4.224 4.350 0.024 0.000 0.189 215 E C 1.939 178.602 176.600 0.105 0.000 0.979 215 E CA 0.783 57.196 56.400 0.022 0.000 0.803 215 E CB 0.088 29.780 29.700 -0.014 0.000 0.761 215 E HN 0.326 nan 8.360 nan 0.000 0.451 216 E N 0.126 120.425 120.200 0.165 0.000 2.267 216 E HA -0.189 4.175 4.350 0.024 0.000 0.197 216 E C 1.883 178.660 176.600 0.295 0.000 0.998 216 E CA 0.647 57.251 56.400 0.339 0.000 0.830 216 E CB -0.071 29.896 29.700 0.446 0.000 0.751 216 E HN 0.352 nan 8.360 nan 0.000 0.491 217 A N 1.420 124.369 122.820 0.214 0.000 1.969 217 A HA -0.175 4.159 4.320 0.024 0.000 0.218 217 A C 1.904 179.618 177.584 0.217 0.000 1.169 217 A CA 0.979 53.148 52.037 0.221 0.000 0.635 217 A CB -0.092 19.046 19.000 0.230 0.000 0.810 217 A HN 0.039 nan 8.150 nan 0.000 0.445 218 E N 0.346 120.662 120.200 0.193 0.000 2.150 218 E HA -0.081 4.283 4.350 0.024 0.000 0.193 218 E C 2.186 178.868 176.600 0.138 0.000 0.985 218 E CA 1.215 57.713 56.400 0.164 0.000 0.814 218 E CB -0.436 29.341 29.700 0.128 0.000 0.752 218 E HN 0.555 nan 8.360 nan 0.000 0.466 219 S N 0.747 116.548 115.700 0.168 0.000 2.402 219 S HA -0.057 4.427 4.470 0.024 0.000 0.229 219 S C 1.906 176.548 174.600 0.071 0.000 1.021 219 S CA 0.428 58.708 58.200 0.133 0.000 0.974 219 S CB 0.036 63.348 63.200 0.187 0.000 0.800 219 S HN 0.162 nan 8.310 nan 0.000 0.484 220 I N 1.241 121.862 120.570 0.085 0.000 2.202 220 I HA -0.070 4.115 4.170 0.024 0.000 0.242 220 I C 2.307 178.442 176.117 0.030 0.000 1.091 220 I CA 0.929 62.256 61.300 0.045 0.000 1.368 220 I CB -1.507 36.530 38.000 0.062 0.000 1.058 220 I HN 0.138 nan 8.210 nan 0.000 0.410 221 V N 1.597 121.532 119.914 0.036 0.000 2.287 221 V HA -0.295 3.839 4.120 0.024 0.000 0.248 221 V C 2.869 178.971 176.094 0.014 0.000 1.053 221 V CA 1.967 64.268 62.300 0.002 0.000 1.027 221 V CB -1.194 30.633 31.823 0.005 0.000 0.646 221 V HN 0.463 nan 8.190 nan 0.000 0.447 222 A N -0.433 122.407 122.820 0.032 0.000 1.908 222 A HA -0.184 4.151 4.320 0.024 0.000 0.218 222 A C 2.222 179.820 177.584 0.023 0.000 1.181 222 A CA 1.955 54.007 52.037 0.024 0.000 0.627 222 A CB -0.549 18.473 19.000 0.036 0.000 0.818 222 A HN 0.514 nan 8.150 nan 0.000 0.445 223 L N -0.995 120.250 121.223 0.037 0.000 2.056 223 L HA -0.162 4.193 4.340 0.024 0.000 0.207 223 L C 3.095 180.050 176.870 0.141 0.000 1.078 223 L CA 0.966 55.856 54.840 0.084 0.000 0.749 223 L CB -0.502 41.558 42.059 0.002 0.000 0.901 223 L HN 0.442 nan 8.230 nan 0.000 0.433 224 A N -0.578 122.285 122.820 0.071 0.000 1.902 224 A HA -0.251 4.084 4.320 0.024 0.000 0.217 224 A C 2.215 179.824 177.584 0.041 0.000 1.181 224 A CA 1.523 53.599 52.037 0.064 0.000 0.623 224 A CB -0.437 18.572 19.000 0.016 0.000 0.818 224 A HN 0.430 nan 8.150 nan 0.000 0.443 225 Q N -1.320 118.484 119.800 0.005 0.000 2.119 225 Q HA -0.183 4.172 4.340 0.024 0.000 0.201 225 Q C 2.353 178.305 176.000 -0.080 0.000 0.972 225 Q CA 1.700 57.485 55.803 -0.030 0.000 0.847 225 Q CB -0.091 28.627 28.738 -0.032 0.000 0.903 225 Q HN 0.564 nan 8.270 nan 0.000 0.433 226 R N -0.168 120.263 120.500 -0.115 0.000 2.090 226 R HA -0.041 4.313 4.340 0.024 0.000 0.228 226 R C -0.350 175.611 176.300 -0.565 0.000 1.110 226 R CA 1.127 57.011 56.100 -0.360 0.000 0.973 226 R CB 0.218 30.259 30.300 -0.432 0.000 0.869 226 R HN 0.049 nan 8.270 nan 0.000 0.440 227 F N 1.216 121.125 119.950 -0.067 0.000 2.564 227 F HA 0.395 4.937 4.527 0.024 0.000 0.361 227 F C -1.645 174.143 175.800 -0.019 0.000 1.161 227 F CA -2.350 55.622 58.000 -0.047 0.000 1.198 227 F CB 2.063 41.068 39.000 0.007 0.000 1.424 227 F HN 0.008 nan 8.300 nan 0.000 0.517 228 P HA -0.141 nan 4.420 nan 0.000 0.226 228 P C 0.909 178.248 177.300 0.065 0.000 1.153 228 P CA 1.193 64.326 63.100 0.056 0.000 0.777 228 P CB 0.287 31.995 31.700 0.014 0.000 0.794 229 Q N -0.634 119.217 119.800 0.086 0.000 2.220 229 Q HA 0.576 4.930 4.340 0.024 0.000 0.205 229 Q C 1.094 177.136 176.000 0.071 0.000 0.865 229 Q CA 0.211 56.054 55.803 0.068 0.000 0.960 229 Q CB -0.211 28.562 28.738 0.059 0.000 1.097 229 Q HN 0.411 nan 8.270 nan 0.000 0.493 230 A N 0.557 123.437 122.820 0.100 0.000 2.306 230 A HA 0.736 5.070 4.320 0.024 0.000 0.314 230 A C -0.159 177.446 177.584 0.036 0.000 1.164 230 A CA -0.659 51.414 52.037 0.061 0.000 0.822 230 A CB 0.665 19.737 19.000 0.121 0.000 1.130 230 A HN 0.504 nan 8.150 nan 0.000 0.496 231 R N 1.042 121.539 120.500 -0.004 0.000 2.234 231 R HA 0.524 4.878 4.340 0.024 0.000 0.324 231 R C -0.969 175.302 176.300 -0.049 0.000 1.054 231 R CA 0.259 56.360 56.100 0.001 0.000 0.912 231 R CB 0.521 30.844 30.300 0.038 0.000 1.030 231 R HN 0.664 nan 8.270 nan 0.000 0.455 232 I N 0.895 121.417 120.570 -0.080 0.000 2.689 232 I HA 0.383 4.568 4.170 0.024 0.000 0.299 232 I C 0.059 175.996 176.117 -0.299 0.000 1.059 232 I CA -0.647 60.570 61.300 -0.138 0.000 1.055 232 I CB 2.497 40.468 38.000 -0.048 0.000 1.243 232 I HN 0.481 nan 8.210 nan 0.000 0.425 233 T N 4.638 118.963 114.554 -0.382 0.000 2.864 233 T HA 0.710 5.074 4.350 0.024 0.000 0.299 233 T C -1.950 172.584 174.700 -0.275 0.000 1.166 233 T CA -0.448 61.360 62.100 -0.486 0.000 1.007 233 T CB 1.752 70.022 68.868 -0.997 0.000 1.219 233 T HN 0.367 nan 8.240 nan 0.000 0.506 234 L N 2.900 124.010 121.223 -0.189 0.000 2.385 234 L HA 0.765 5.120 4.340 0.024 0.000 0.273 234 L C -1.532 175.250 176.870 -0.147 0.000 0.990 234 L CA -0.368 54.414 54.840 -0.097 0.000 0.821 234 L CB 1.992 44.093 42.059 0.069 0.000 1.279 234 L HN 0.678 nan 8.230 nan 0.000 0.412 235 D N 6.120 126.423 120.400 -0.161 0.000 2.438 235 D HA 0.449 5.103 4.640 0.024 0.000 0.257 235 D C -2.234 173.940 176.300 -0.209 0.000 1.148 235 D CA -1.874 52.020 54.000 -0.178 0.000 0.902 235 D CB 1.859 42.594 40.800 -0.109 0.000 1.062 235 D HN 0.382 nan 8.370 nan 0.000 0.518 236 P HA 0.111 nan 4.420 nan 0.000 0.257 236 P C -0.661 176.447 177.300 -0.320 0.000 1.281 236 P CA -0.086 62.713 63.100 -0.502 0.000 0.826 236 P CB -0.246 30.656 31.700 -1.330 0.000 1.237 237 N N 0.387 118.968 118.700 -0.199 0.000 2.714 237 N HA -0.179 4.575 4.740 0.024 0.000 0.252 237 N C 0.961 176.405 175.510 -0.110 0.000 1.014 237 N CA 0.961 53.960 53.050 -0.085 0.000 0.735 237 N CB -1.835 36.672 38.487 0.033 0.000 0.924 237 N HN 0.350 nan 8.380 nan 0.000 0.540 238 G N -1.734 106.948 108.800 -0.197 0.000 2.166 238 G HA2 -0.301 3.674 3.960 0.024 0.000 0.260 238 G HA3 -0.301 3.674 3.960 0.024 0.000 0.260 238 G C 1.198 176.020 174.900 -0.130 0.000 0.986 238 G CA 0.858 45.866 45.100 -0.154 0.000 0.683 238 G HN 0.961 nan 8.290 nan 0.000 0.527 239 A N -0.601 122.097 122.820 -0.202 0.000 1.898 239 A HA 0.245 4.579 4.320 0.024 0.000 0.216 239 A C 1.346 178.966 177.584 0.060 0.000 1.181 239 A CA 1.301 53.281 52.037 -0.094 0.000 0.620 239 A CB -0.283 18.659 19.000 -0.096 0.000 0.819 239 A HN 0.636 nan 8.150 nan 0.000 0.442 240 W N 1.155 122.454 121.300 -0.002 0.000 2.137 240 W HA 0.415 5.088 4.660 0.022 0.000 0.344 240 W C 0.980 177.498 176.519 -0.001 0.000 1.286 240 W CA -0.627 56.718 57.345 0.000 0.000 1.240 240 W CB -0.300 29.162 29.460 0.003 0.000 1.141 240 W HN 0.372 nan 8.180 nan 0.000 0.579 241 S N 1.426 117.273 115.700 0.246 0.000 2.614 241 S HA 0.119 4.603 4.470 0.024 0.000 0.265 241 S C 0.900 175.599 174.600 0.165 0.000 1.303 241 S CA -0.647 57.642 58.200 0.148 0.000 1.000 241 S CB 1.033 64.292 63.200 0.098 0.000 0.935 241 S HN 0.427 nan 8.310 nan 0.000 0.551 242 L N 1.600 122.901 121.223 0.130 0.000 2.013 242 L HA -0.122 4.232 4.340 0.024 0.000 0.212 242 L C 1.977 178.943 176.870 0.161 0.000 1.073 242 L CA 1.998 56.931 54.840 0.154 0.000 0.753 242 L CB -1.459 40.660 42.059 0.100 0.000 0.890 242 L HN 0.755 nan 8.230 nan 0.000 0.432 243 N N -0.040 118.720 118.700 0.099 0.000 2.166 243 N HA -0.177 4.577 4.740 0.024 0.000 0.186 243 N C 1.770 177.315 175.510 0.058 0.000 1.019 243 N CA 1.606 54.697 53.050 0.068 0.000 0.856 243 N CB -0.174 38.334 38.487 0.035 0.000 0.993 243 N HN 0.566 nan 8.380 nan 0.000 0.426 244 E N 0.603 120.833 120.200 0.050 0.000 2.072 244 E HA -0.045 4.319 4.350 0.024 0.000 0.191 244 E C 1.959 178.541 176.600 -0.030 0.000 0.985 244 E CA 1.053 57.430 56.400 -0.040 0.000 0.801 244 E CB -0.084 29.573 29.700 -0.072 0.000 0.750 244 E HN 0.340 nan 8.360 nan 0.000 0.452 245 A N 1.179 124.113 122.820 0.190 0.000 1.902 245 A HA -0.178 4.156 4.320 0.024 0.000 0.217 245 A C 2.172 180.051 177.584 0.492 0.000 1.181 245 A CA 1.109 53.391 52.037 0.408 0.000 0.623 245 A CB -0.590 18.660 19.000 0.415 0.000 0.818 245 A HN 0.148 nan 8.150 nan 0.000 0.443 246 I N -0.683 120.108 120.570 0.367 0.000 2.315 246 I HA -0.251 3.933 4.170 0.024 0.000 0.248 246 I C 2.539 178.714 176.117 0.096 0.000 1.117 246 I CA 1.762 63.175 61.300 0.190 0.000 1.404 246 I CB -0.258 37.792 38.000 0.084 0.000 1.071 246 I HN 0.399 nan 8.210 nan 0.000 0.419 247 K N 1.673 122.106 120.400 0.055 0.000 2.002 247 K HA -0.181 4.153 4.320 0.024 0.000 0.209 247 K C 2.147 178.761 176.600 0.024 0.000 1.048 247 K CA 1.668 57.956 56.287 0.003 0.000 0.930 247 K CB -0.107 32.358 32.500 -0.059 0.000 0.714 247 K HN 0.204 nan 8.250 nan 0.000 0.438 248 I N 0.639 121.193 120.570 -0.028 0.000 2.226 248 I HA -0.190 3.994 4.170 0.024 0.000 0.245 248 I C 2.485 178.703 176.117 0.167 0.000 1.100 248 I CA 1.323 62.620 61.300 -0.006 0.000 1.374 248 I CB -0.664 37.148 38.000 -0.314 0.000 1.057 248 I HN 0.427 nan 8.210 nan 0.000 0.413 249 G N 1.069 110.015 108.800 0.242 0.000 2.446 249 G HA2 -0.249 3.726 3.960 0.024 0.000 0.217 249 G HA3 -0.249 3.726 3.960 0.024 0.000 0.217 249 G C 1.747 176.717 174.900 0.117 0.000 1.168 249 G CA 0.704 45.965 45.100 0.268 0.000 0.771 249 G HN 0.325 nan 8.290 nan 0.000 0.551 250 K N -0.846 119.599 120.400 0.075 0.000 2.057 250 K HA -0.084 4.250 4.320 0.024 0.000 0.206 250 K C 2.228 178.879 176.600 0.086 0.000 1.050 250 K CA 1.151 57.465 56.287 0.045 0.000 0.935 250 K CB -0.341 32.176 32.500 0.029 0.000 0.715 250 K HN 0.375 nan 8.250 nan 0.000 0.439 251 Y N 1.542 121.840 120.300 -0.003 0.000 2.165 251 Y HA -0.146 4.418 4.550 0.023 0.000 0.286 251 Y C 1.469 177.376 175.900 0.011 0.000 1.155 251 Y CA 1.381 59.478 58.100 -0.004 0.000 1.164 251 Y CB -0.046 38.402 38.460 -0.020 0.000 0.978 251 Y HN -0.063 nan 8.280 nan 0.000 0.513 252 L N 0.301 121.508 121.223 -0.027 0.000 2.611 252 L HA 0.053 4.407 4.340 0.024 0.000 0.229 252 L C 2.032 178.876 176.870 -0.043 0.000 1.137 252 L CA 0.142 54.927 54.840 -0.091 0.000 0.901 252 L CB -0.271 41.816 42.059 0.047 0.000 1.098 252 L HN 0.034 nan 8.230 nan 0.000 0.456 253 K N 1.925 122.310 120.400 -0.025 0.000 2.097 253 K HA -0.216 4.119 4.320 0.024 0.000 0.214 253 K C 1.765 178.353 176.600 -0.019 0.000 1.052 253 K CA 2.108 58.388 56.287 -0.011 0.000 0.932 253 K CB -0.693 31.796 32.500 -0.018 0.000 0.716 253 K HN 0.269 nan 8.250 nan 0.000 0.455 254 G N -1.773 106.998 108.800 -0.049 0.000 2.985 254 G HA2 -0.011 3.963 3.960 0.024 0.000 0.209 254 G HA3 -0.011 3.963 3.960 0.024 0.000 0.209 254 G C 1.055 175.933 174.900 -0.037 0.000 1.165 254 G CA 0.462 45.539 45.100 -0.039 0.000 0.776 254 G HN 0.336 nan 8.290 nan 0.000 0.541 255 S N -0.378 115.295 115.700 -0.046 0.000 2.499 255 S HA 0.300 4.784 4.470 0.024 0.000 0.225 255 S C 0.772 175.361 174.600 -0.018 0.000 1.050 255 S CA -0.336 57.843 58.200 -0.034 0.000 0.928 255 S CB 0.221 63.388 63.200 -0.055 0.000 0.803 255 S HN 0.156 nan 8.310 nan 0.000 0.506 256 L N 1.324 122.541 121.223 -0.011 0.000 2.350 256 L HA 0.440 4.795 4.340 0.024 0.000 0.275 256 L C 1.230 178.098 176.870 -0.003 0.000 1.099 256 L CA -0.514 54.311 54.840 -0.025 0.000 0.808 256 L CB 0.986 43.049 42.059 0.007 0.000 1.149 256 L HN 0.161 nan 8.230 nan 0.000 0.442 257 A N 3.404 126.204 122.820 -0.034 0.000 1.984 257 A HA 0.113 4.447 4.320 0.024 0.000 0.214 257 A C 0.147 177.861 177.584 0.216 0.000 1.173 257 A CA 0.951 53.038 52.037 0.083 0.000 0.673 257 A CB 0.044 19.115 19.000 0.119 0.000 0.830 257 A HN 0.745 nan 8.150 nan 0.000 0.453 258 Y N -5.030 115.290 120.300 0.033 0.000 2.741 258 Y HA 0.653 5.218 4.550 0.025 0.000 0.339 258 Y C -0.771 175.170 175.900 0.067 0.000 1.226 258 Y CA -1.470 56.663 58.100 0.055 0.000 1.072 258 Y CB 0.534 39.010 38.460 0.027 0.000 1.331 258 Y HN 0.209 nan 8.280 nan 0.000 0.453 259 A N 1.429 124.413 122.820 0.273 0.000 2.304 259 A HA 0.562 4.896 4.320 0.024 0.000 0.314 259 A C -0.990 176.684 177.584 0.151 0.000 1.187 259 A CA -0.658 51.465 52.037 0.144 0.000 0.810 259 A CB 0.997 20.137 19.000 0.233 0.000 1.183 259 A HN 0.737 nan 8.150 nan 0.000 0.487 260 E N 2.826 123.056 120.200 0.050 0.000 2.167 260 E HA 0.218 4.583 4.350 0.024 0.000 0.284 260 E C -0.750 175.798 176.600 -0.086 0.000 1.016 260 E CA -0.476 55.956 56.400 0.053 0.000 0.817 260 E CB 0.316 30.053 29.700 0.061 0.000 1.080 260 E HN 0.666 nan 8.360 nan 0.000 0.397 261 D N 5.421 125.769 120.400 -0.087 0.000 2.755 261 D HA -0.164 4.490 4.640 0.024 0.000 0.227 261 D C -1.675 174.451 176.300 -0.290 0.000 1.211 261 D CA 0.289 54.198 54.000 -0.152 0.000 0.663 261 D CB -0.280 40.463 40.800 -0.096 0.000 0.983 261 D HN 0.528 nan 8.370 nan 0.000 0.407 262 P HA -0.115 nan 4.420 nan 0.000 0.221 262 P C 0.820 177.929 177.300 -0.319 0.000 1.150 262 P CA 1.037 63.849 63.100 -0.479 0.000 0.800 262 P CB 0.145 31.430 31.700 -0.690 0.000 0.787 263 C N -3.911 115.230 119.300 -0.266 0.000 3.332 263 C HA 0.933 5.407 4.460 0.024 0.000 0.329 263 C C 0.234 175.180 174.990 -0.073 0.000 1.434 263 C CA -0.338 58.622 59.018 -0.098 0.000 1.314 263 C CB 1.551 29.288 27.740 -0.005 0.000 1.664 263 C HN 0.331 nan 8.230 nan 0.000 0.457 264 G N -0.545 108.246 108.800 -0.015 0.000 2.947 264 G HA2 0.840 4.814 3.960 0.024 0.000 0.293 264 G HA3 0.840 4.814 3.960 0.024 0.000 0.293 264 G C -0.411 174.512 174.900 0.038 0.000 1.243 264 G CA -0.135 44.966 45.100 0.002 0.000 0.802 264 G HN 1.875 nan 8.290 nan 0.000 0.560 265 A N -0.175 122.669 122.820 0.040 0.000 2.561 265 A HA 0.535 4.869 4.320 0.024 0.000 0.234 265 A C 0.367 177.994 177.584 0.070 0.000 1.055 265 A CA 1.272 53.348 52.037 0.065 0.000 0.756 265 A CB -0.397 18.627 19.000 0.039 0.000 0.986 265 A HN 1.250 nan 8.150 nan 0.000 0.505 266 E N 0.836 121.106 120.200 0.117 0.000 2.393 266 E HA 0.330 4.695 4.350 0.024 0.000 0.282 266 E C -0.661 176.055 176.600 0.194 0.000 1.096 266 E CA -0.685 55.784 56.400 0.114 0.000 0.866 266 E CB 0.114 29.875 29.700 0.100 0.000 1.232 266 E HN 0.635 nan 8.360 nan 0.000 0.431 267 Q N 0.384 120.261 119.800 0.128 0.000 2.481 267 Q HA -0.304 4.050 4.340 0.024 0.000 0.272 267 Q C 0.821 176.802 176.000 -0.032 0.000 1.157 267 Q CA 1.328 57.208 55.803 0.129 0.000 0.935 267 Q CB -1.919 26.988 28.738 0.283 0.000 1.338 267 Q HN 1.472 nan 8.270 nan 0.000 0.494 268 G N -1.516 107.226 108.800 -0.097 0.000 2.199 268 G HA2 -0.319 3.655 3.960 0.024 0.000 0.254 268 G HA3 -0.319 3.655 3.960 0.024 0.000 0.254 268 G C -0.103 174.569 174.900 -0.380 0.000 0.982 268 G CA 0.224 45.160 45.100 -0.274 0.000 0.632 268 G HN 0.298 nan 8.290 nan 0.000 0.529 269 F N 2.303 122.252 119.950 -0.001 0.000 2.379 269 F HA 0.634 5.171 4.527 0.017 0.000 0.332 269 F C 1.253 177.052 175.800 -0.003 0.000 1.096 269 F CA -0.210 57.790 58.000 0.000 0.000 1.105 269 F CB 1.533 40.541 39.000 0.013 0.000 1.189 269 F HN 0.252 nan 8.300 nan 0.000 0.515 270 S N 0.968 116.767 115.700 0.164 0.000 2.624 270 S HA 0.320 4.804 4.470 0.024 0.000 0.263 270 S C 1.345 176.007 174.600 0.102 0.000 1.287 270 S CA -0.298 57.955 58.200 0.088 0.000 0.990 270 S CB 1.119 64.346 63.200 0.044 0.000 0.950 270 S HN 0.866 nan 8.310 nan 0.000 0.561 271 G N 0.585 109.424 108.800 0.065 0.000 2.432 271 G HA2 -0.155 3.819 3.960 0.024 0.000 0.219 271 G HA3 -0.155 3.819 3.960 0.024 0.000 0.219 271 G C 1.541 176.481 174.900 0.066 0.000 1.135 271 G CA 0.355 45.488 45.100 0.055 0.000 0.767 271 G HN 0.783 nan 8.290 nan 0.000 0.550 272 R N 0.203 120.749 120.500 0.077 0.000 2.090 272 R HA 0.046 4.400 4.340 0.024 0.000 0.228 272 R C 2.502 178.858 176.300 0.094 0.000 1.110 272 R CA 1.253 57.408 56.100 0.091 0.000 0.973 272 R CB -0.183 30.183 30.300 0.110 0.000 0.869 272 R HN 0.437 nan 8.270 nan 0.000 0.440 273 E N 0.084 120.346 120.200 0.103 0.000 2.106 273 E HA -0.131 4.234 4.350 0.024 0.000 0.192 273 E C 1.969 178.599 176.600 0.050 0.000 0.984 273 E CA 1.233 57.693 56.400 0.100 0.000 0.806 273 E CB 0.091 29.905 29.700 0.190 0.000 0.750 273 E HN 0.086 nan 8.360 nan 0.000 0.458 274 V N 1.289 121.242 119.914 0.065 0.000 2.379 274 V HA -0.238 3.896 4.120 0.024 0.000 0.245 274 V C 2.299 178.446 176.094 0.089 0.000 1.044 274 V CA 1.304 63.629 62.300 0.041 0.000 1.036 274 V CB -0.334 31.527 31.823 0.064 0.000 0.664 274 V HN 0.329 nan 8.190 nan 0.000 0.453 275 M N -0.058 119.598 119.600 0.093 0.000 2.159 275 M HA -0.153 4.342 4.480 0.024 0.000 0.263 275 M C 2.445 178.856 176.300 0.186 0.000 1.063 275 M CA 2.144 57.523 55.300 0.132 0.000 1.110 275 M CB -1.172 31.478 32.600 0.083 0.000 1.374 275 M HN 0.433 nan 8.290 nan 0.000 0.411 276 A N 0.313 123.206 122.820 0.122 0.000 1.908 276 A HA -0.187 4.147 4.320 0.024 0.000 0.218 276 A C 2.026 179.661 177.584 0.086 0.000 1.181 276 A CA 1.816 53.913 52.037 0.100 0.000 0.627 276 A CB -0.695 18.348 19.000 0.071 0.000 0.818 276 A HN 0.570 nan 8.150 nan 0.000 0.445 277 E N -1.417 118.823 120.200 0.066 0.000 2.072 277 E HA -0.159 4.205 4.350 0.024 0.000 0.191 277 E C 1.760 178.404 176.600 0.074 0.000 0.985 277 E CA 1.281 57.700 56.400 0.032 0.000 0.801 277 E CB -0.286 29.398 29.700 -0.027 0.000 0.750 277 E HN 0.735 nan 8.360 nan 0.000 0.452 278 F N 1.910 121.867 119.950 0.011 0.000 2.134 278 F HA -0.182 4.356 4.527 0.019 0.000 0.299 278 F C 2.411 178.236 175.800 0.042 0.000 1.097 278 F CA 1.614 59.636 58.000 0.036 0.000 1.264 278 F CB -0.017 39.021 39.000 0.063 0.000 1.001 278 F HN -0.219 nan 8.300 nan 0.000 0.479 279 R N 0.392 120.977 120.500 0.143 0.000 2.073 279 R HA -0.200 4.155 4.340 0.024 0.000 0.234 279 R C 2.626 178.881 176.300 -0.075 0.000 1.134 279 R CA 1.847 57.972 56.100 0.042 0.000 0.952 279 R CB -0.443 29.948 30.300 0.152 0.000 0.850 279 R HN 0.336 nan 8.270 nan 0.000 0.433 280 R N -0.313 120.163 120.500 -0.040 0.000 2.115 280 R HA -0.030 4.324 4.340 0.024 0.000 0.226 280 R C 1.944 178.191 176.300 -0.088 0.000 1.100 280 R CA 1.286 57.357 56.100 -0.048 0.000 0.980 280 R CB -0.153 30.134 30.300 -0.021 0.000 0.875 280 R HN 0.311 nan 8.270 nan 0.000 0.445 281 A N -0.118 122.625 122.820 -0.129 0.000 1.968 281 A HA -0.091 4.244 4.320 0.024 0.000 0.217 281 A C 2.026 179.493 177.584 -0.195 0.000 1.169 281 A CA 1.664 53.617 52.037 -0.140 0.000 0.638 281 A CB -0.367 18.561 19.000 -0.120 0.000 0.812 281 A HN 0.588 nan 8.150 nan 0.000 0.446 282 T N -5.558 108.797 114.554 -0.332 0.000 3.023 282 T HA 0.402 4.766 4.350 0.024 0.000 0.249 282 T C 1.505 176.091 174.700 -0.191 0.000 1.050 282 T CA 1.167 63.071 62.100 -0.326 0.000 1.088 282 T CB 0.121 68.614 68.868 -0.624 0.000 0.946 282 T HN 1.634 nan 8.240 nan 0.000 0.480 283 G N 1.437 110.143 108.800 -0.158 0.000 2.162 283 G HA2 -0.203 3.771 3.960 0.024 0.000 0.260 283 G HA3 -0.203 3.771 3.960 0.024 0.000 0.260 283 G C -0.096 174.781 174.900 -0.038 0.000 0.976 283 G CA 0.265 45.322 45.100 -0.072 0.000 0.655 283 G HN 0.638 nan 8.290 nan 0.000 0.533 284 L N 1.109 122.296 121.223 -0.060 0.000 2.312 284 L HA 0.431 4.785 4.340 0.024 0.000 0.281 284 L C -1.751 175.202 176.870 0.137 0.000 1.070 284 L CA -2.176 52.696 54.840 0.053 0.000 0.805 284 L CB 1.397 43.518 42.059 0.103 0.000 1.174 284 L HN -0.114 nan 8.230 nan 0.000 0.434 285 P HA 0.105 nan 4.420 nan 0.000 0.272 285 P C -0.827 176.620 177.300 0.245 0.000 1.223 285 P CA -0.230 62.968 63.100 0.164 0.000 0.784 285 P CB 0.768 32.555 31.700 0.144 0.000 0.923 286 T N -0.928 113.742 114.554 0.194 0.000 2.908 286 T HA 0.850 5.215 4.350 0.024 0.000 0.290 286 T C -0.753 174.006 174.700 0.098 0.000 1.034 286 T CA -0.869 61.353 62.100 0.204 0.000 1.010 286 T CB 1.861 70.851 68.868 0.204 0.000 1.068 286 T HN 0.383 nan 8.240 nan 0.000 0.481 287 A N 1.007 123.894 122.820 0.111 0.000 2.479 287 A HA 0.971 5.305 4.320 0.024 0.000 0.296 287 A C -0.185 177.423 177.584 0.040 0.000 1.121 287 A CA -0.926 51.120 52.037 0.015 0.000 0.743 287 A CB 1.941 20.930 19.000 -0.018 0.000 1.323 287 A HN 1.205 nan 8.150 nan 0.000 0.415 288 T N -0.030 114.537 114.554 0.022 0.000 2.886 288 T HA 0.453 4.818 4.350 0.024 0.000 0.330 288 T C -1.341 173.404 174.700 0.075 0.000 1.488 288 T CA -0.063 62.063 62.100 0.043 0.000 1.054 288 T CB 0.911 69.804 68.868 0.042 0.000 1.348 288 T HN 1.093 nan 8.240 nan 0.000 0.489 289 N N 3.095 121.844 118.700 0.081 0.000 2.301 289 N HA 0.185 4.939 4.740 0.024 0.000 0.247 289 N C 0.307 175.800 175.510 -0.028 0.000 1.347 289 N CA -0.324 52.790 53.050 0.106 0.000 0.844 289 N CB 0.497 39.050 38.487 0.110 0.000 1.332 289 N HN 0.543 nan 8.380 nan 0.000 0.494 290 M N 0.026 119.616 119.600 -0.016 0.000 2.180 290 M HA 0.318 4.812 4.480 0.024 0.000 0.266 290 M C 1.573 177.847 176.300 -0.043 0.000 1.200 290 M CA 0.305 55.568 55.300 -0.061 0.000 1.101 290 M CB 0.556 33.131 32.600 -0.040 0.000 1.769 290 M HN 0.124 nan 8.290 nan 0.000 0.609 291 I N -2.203 118.369 120.570 0.004 0.000 4.057 291 I HA 0.491 4.675 4.170 0.024 0.000 0.334 291 I C 0.574 176.727 176.117 0.061 0.000 1.308 291 I CA -0.112 61.204 61.300 0.026 0.000 1.125 291 I CB 0.458 38.482 38.000 0.041 0.000 1.034 291 I HN 0.021 nan 8.210 nan 0.000 0.401 292 A N 1.624 124.496 122.820 0.088 0.000 3.216 292 A HA 0.478 4.813 4.320 0.024 0.000 0.321 292 A C 0.649 178.379 177.584 0.244 0.000 1.042 292 A CA 0.035 52.167 52.037 0.158 0.000 0.838 292 A CB -0.475 18.630 19.000 0.175 0.000 1.136 292 A HN 0.379 nan 8.150 nan 0.000 0.483 293 T N -2.845 111.735 114.554 0.043 0.000 3.054 293 T HA 0.370 4.735 4.350 0.024 0.000 0.255 293 T C 0.079 174.327 174.700 -0.753 0.000 1.035 293 T CA 0.629 62.638 62.100 -0.152 0.000 0.941 293 T CB -0.362 68.270 68.868 -0.393 0.000 1.026 293 T HN 0.615 nan 8.240 nan 0.000 0.533 294 D N -1.710 118.330 120.400 -0.600 0.000 2.643 294 D HA 0.273 4.927 4.640 0.024 0.000 0.283 294 D C 0.007 176.151 176.300 -0.260 0.000 1.242 294 D CA -1.163 52.337 54.000 -0.834 0.000 0.863 294 D CB -0.053 40.494 40.800 -0.422 0.000 1.382 294 D HN 0.037 nan 8.370 nan 0.000 0.444 295 W N -0.180 121.148 121.300 0.046 0.000 2.374 295 W HA 0.028 4.696 4.660 0.013 0.000 0.288 295 W C 2.544 179.125 176.519 0.102 0.000 1.218 295 W CA 0.739 58.209 57.345 0.207 0.000 1.245 295 W CB -0.026 29.545 29.460 0.184 0.000 1.126 295 W HN 0.400 nan 8.180 nan 0.000 0.545 296 R N 0.807 121.454 120.500 0.245 0.000 2.073 296 R HA -0.208 4.146 4.340 0.024 0.000 0.234 296 R C 2.011 178.382 176.300 0.118 0.000 1.134 296 R CA 1.945 58.126 56.100 0.135 0.000 0.952 296 R CB -0.470 29.897 30.300 0.110 0.000 0.850 296 R HN 0.261 nan 8.270 nan 0.000 0.433 297 Q N -0.338 119.545 119.800 0.138 0.000 2.167 297 Q HA -0.178 4.176 4.340 0.024 0.000 0.202 297 Q C 2.022 178.132 176.000 0.184 0.000 0.970 297 Q CA 1.424 57.326 55.803 0.165 0.000 0.855 297 Q CB -0.076 28.718 28.738 0.093 0.000 0.911 297 Q HN 0.265 nan 8.270 nan 0.000 0.438 298 M N 0.473 120.202 119.600 0.215 0.000 2.132 298 M HA -0.043 4.452 4.480 0.024 0.000 0.263 298 M C 1.903 178.336 176.300 0.222 0.000 1.065 298 M CA 1.801 57.256 55.300 0.257 0.000 1.122 298 M CB -0.747 32.071 32.600 0.363 0.000 1.365 298 M HN 0.177 nan 8.290 nan 0.000 0.411 299 G N -0.679 108.215 108.800 0.157 0.000 2.459 299 G HA2 -0.257 3.717 3.960 0.024 0.000 0.217 299 G HA3 -0.257 3.717 3.960 0.024 0.000 0.217 299 G C 1.445 176.332 174.900 -0.022 0.000 1.183 299 G CA 1.244 46.359 45.100 0.025 0.000 0.776 299 G HN 0.583 nan 8.290 nan 0.000 0.552 300 H N 0.212 119.361 119.070 0.131 0.000 2.457 300 H HA -0.007 4.553 4.556 0.006 0.000 0.294 300 H C 2.849 178.237 175.328 0.101 0.000 1.064 300 H CA 1.505 57.614 56.048 0.101 0.000 1.330 300 H CB -0.577 29.238 29.762 0.087 0.000 1.395 300 H HN 0.256 nan 8.280 nan 0.000 0.541 301 T N 1.364 116.045 114.554 0.212 0.000 2.821 301 T HA -0.042 4.323 4.350 0.024 0.000 0.267 301 T C 2.399 177.184 174.700 0.141 0.000 1.046 301 T CA 0.567 62.767 62.100 0.166 0.000 1.139 301 T CB -0.145 68.818 68.868 0.158 0.000 0.871 301 T HN 0.194 nan 8.240 nan 0.000 0.454 302 L N 0.559 121.867 121.223 0.142 0.000 2.109 302 L HA -0.045 4.309 4.340 0.024 0.000 0.207 302 L C 2.841 179.753 176.870 0.071 0.000 1.086 302 L CA 0.846 55.751 54.840 0.109 0.000 0.760 302 L CB -0.532 41.598 42.059 0.118 0.000 0.910 302 L HN 0.209 nan 8.230 nan 0.000 0.437 303 S N 0.246 116.000 115.700 0.089 0.000 2.368 303 S HA -0.099 4.385 4.470 0.024 0.000 0.225 303 S C 1.882 176.529 174.600 0.079 0.000 1.030 303 S CA 1.245 59.493 58.200 0.080 0.000 0.999 303 S CB -0.214 63.058 63.200 0.120 0.000 0.844 303 S HN 0.294 nan 8.310 nan 0.000 0.459 304 L N 0.744 122.028 121.223 0.101 0.000 2.492 304 L HA 0.145 4.499 4.340 0.024 0.000 0.223 304 L C 0.351 177.266 176.870 0.075 0.000 1.132 304 L CA 0.218 55.111 54.840 0.088 0.000 0.850 304 L CB -0.436 41.684 42.059 0.102 0.000 0.966 304 L HN 0.258 nan 8.230 nan 0.000 0.454 305 Q N -0.060 119.786 119.800 0.077 0.000 2.453 305 Q HA -0.204 4.150 4.340 0.024 0.000 0.330 305 Q C 0.896 176.945 176.000 0.081 0.000 1.417 305 Q CA 0.410 56.255 55.803 0.071 0.000 0.902 305 Q CB -1.411 27.357 28.738 0.050 0.000 1.154 305 Q HN 0.441 nan 8.270 nan 0.000 0.395 306 S N -1.353 114.404 115.700 0.095 0.000 2.503 306 S HA 0.151 4.635 4.470 0.024 0.000 0.217 306 S C 0.563 175.224 174.600 0.103 0.000 0.999 306 S CA 0.282 58.543 58.200 0.102 0.000 0.914 306 S CB 0.898 64.160 63.200 0.103 0.000 0.782 306 S HN 0.283 nan 8.310 nan 0.000 0.520 307 V N 2.263 122.232 119.914 0.093 0.000 2.569 307 V HA 0.290 4.425 4.120 0.024 0.000 0.301 307 V C -0.591 175.540 176.094 0.063 0.000 1.044 307 V CA -0.703 61.643 62.300 0.077 0.000 0.874 307 V CB 1.901 33.765 31.823 0.069 0.000 1.002 307 V HN 0.083 nan 8.190 nan 0.000 0.424 308 D N 3.345 123.774 120.400 0.047 0.000 2.249 308 D HA 0.217 4.871 4.640 0.024 0.000 0.205 308 D C 0.273 176.560 176.300 -0.023 0.000 0.962 308 D CA 0.980 54.995 54.000 0.026 0.000 0.860 308 D CB 0.468 41.284 40.800 0.025 0.000 0.955 308 D HN 0.505 nan 8.370 nan 0.000 0.505 309 I N 1.096 121.622 120.570 -0.072 0.000 2.495 309 I HA 0.272 4.456 4.170 0.024 0.000 0.277 309 I C -2.648 173.384 176.117 -0.142 0.000 1.045 309 I CA -2.149 59.055 61.300 -0.160 0.000 1.135 309 I CB 2.074 39.854 38.000 -0.366 0.000 1.241 309 I HN -0.374 nan 8.210 nan 0.000 0.469 310 P HA 0.242 nan 4.420 nan 0.000 0.282 310 P C -0.539 176.604 177.300 -0.261 0.000 1.274 310 P CA -0.132 62.899 63.100 -0.116 0.000 0.770 310 P CB 0.636 32.278 31.700 -0.096 0.000 0.867 311 L N 2.848 123.965 121.223 -0.175 0.000 2.389 311 L HA 0.385 4.739 4.340 0.024 0.000 0.265 311 L C 0.777 177.541 176.870 -0.177 0.000 1.167 311 L CA -0.606 54.082 54.840 -0.253 0.000 1.045 311 L CB 0.070 42.089 42.059 -0.066 0.000 1.351 311 L HN 0.348 nan 8.230 nan 0.000 0.419 312 A N 1.557 124.106 122.820 -0.452 0.000 2.990 312 A HA 0.059 4.394 4.320 0.024 0.000 0.282 312 A C 0.232 177.645 177.584 -0.285 0.000 1.688 312 A CA -0.456 51.287 52.037 -0.490 0.000 1.391 312 A CB -0.440 18.070 19.000 -0.818 0.000 1.112 312 A HN 0.606 nan 8.150 nan 0.000 0.588 313 D N 3.838 124.053 120.400 -0.307 0.000 2.451 313 D HA 0.017 4.671 4.640 0.024 0.000 0.254 313 D C -0.984 175.164 176.300 -0.252 0.000 1.204 313 D CA -1.604 52.180 54.000 -0.360 0.000 0.896 313 D CB 0.987 41.412 40.800 -0.626 0.000 1.136 313 D HN 0.279 nan 8.370 nan 0.000 0.499 314 P HA -0.181 nan 4.420 nan 0.000 0.221 314 P C 0.672 177.961 177.300 -0.018 0.000 1.145 314 P CA 1.250 64.360 63.100 0.017 0.000 0.795 314 P CB 0.098 31.807 31.700 0.015 0.000 0.775 315 H N -0.229 118.882 119.070 0.068 0.000 2.389 315 H HA -0.057 4.513 4.556 0.023 0.000 0.299 315 H C 1.574 177.085 175.328 0.306 0.000 1.081 315 H CA 1.709 57.884 56.048 0.212 0.000 1.345 315 H CB -0.850 29.068 29.762 0.261 0.000 1.393 315 H HN 0.335 nan 8.280 nan 0.000 0.520 316 F N -4.715 115.441 119.950 0.342 0.000 2.678 316 F HA 0.281 4.821 4.527 0.022 0.000 0.305 316 F C 0.734 176.479 175.800 -0.092 0.000 1.090 316 F CA -0.671 57.339 58.000 0.017 0.000 1.272 316 F CB -0.070 38.890 39.000 -0.066 0.000 1.060 316 F HN -0.034 nan 8.300 nan 0.000 0.576 317 W N 2.243 123.578 121.300 0.059 0.000 2.868 317 W HA 0.268 4.939 4.660 0.018 0.000 0.320 317 W C 0.312 176.875 176.519 0.074 0.000 1.076 317 W CA 1.065 58.444 57.345 0.056 0.000 1.576 317 W CB 0.451 29.891 29.460 -0.033 0.000 1.030 317 W HN 0.200 nan 8.180 nan 0.000 0.558 318 T N -3.029 111.686 114.554 0.268 0.000 0.541 318 T HA -0.318 4.046 4.350 0.024 0.000 0.774 318 T C 0.447 175.255 174.700 0.180 0.000 0.992 318 T CA 0.534 62.752 62.100 0.197 0.000 4.077 318 T CB -0.816 68.173 68.868 0.203 0.000 2.303 318 T HN 0.114 nan 8.240 nan 0.000 0.398 319 M N 1.358 121.032 119.600 0.123 0.000 2.099 319 M HA -0.099 4.395 4.480 0.024 0.000 0.262 319 M C 2.726 179.092 176.300 0.110 0.000 1.067 319 M CA 2.431 57.790 55.300 0.099 0.000 1.124 319 M CB -0.490 32.149 32.600 0.065 0.000 1.353 319 M HN 0.771 nan 8.290 nan 0.000 0.410 320 Q N -0.185 119.694 119.800 0.133 0.000 2.230 320 Q HA -0.043 4.311 4.340 0.024 0.000 0.202 320 Q C 2.216 178.319 176.000 0.171 0.000 0.963 320 Q CA 1.189 57.069 55.803 0.129 0.000 0.866 320 Q CB -0.311 28.512 28.738 0.141 0.000 0.931 320 Q HN 0.674 nan 8.270 nan 0.000 0.452 321 G N 0.393 109.344 108.800 0.251 0.000 2.404 321 G HA2 -0.280 3.695 3.960 0.024 0.000 0.215 321 G HA3 -0.280 3.695 3.960 0.024 0.000 0.215 321 G C 1.459 176.503 174.900 0.241 0.000 1.174 321 G CA 0.872 46.209 45.100 0.395 0.000 0.780 321 G HN 0.345 nan 8.290 nan 0.000 0.537 322 S N -0.259 115.534 115.700 0.156 0.000 2.370 322 S HA -0.121 4.363 4.470 0.024 0.000 0.226 322 S C 2.481 177.053 174.600 -0.046 0.000 1.033 322 S CA 1.626 59.837 58.200 0.019 0.000 1.011 322 S CB -0.277 63.018 63.200 0.158 0.000 0.852 322 S HN 0.108 nan 8.310 nan 0.000 0.457 323 V N 1.995 121.868 119.914 -0.069 0.000 2.427 323 V HA -0.065 4.069 4.120 0.024 0.000 0.248 323 V C 2.701 178.705 176.094 -0.150 0.000 1.051 323 V CA 1.688 63.859 62.300 -0.215 0.000 1.048 323 V CB -0.672 31.071 31.823 -0.133 0.000 0.666 323 V HN 0.430 nan 8.190 nan 0.000 0.456 324 R N -0.331 120.179 120.500 0.018 0.000 2.120 324 R HA -0.111 4.243 4.340 0.024 0.000 0.234 324 R C 2.191 178.573 176.300 0.136 0.000 1.123 324 R CA 1.344 57.511 56.100 0.111 0.000 0.975 324 R CB -0.390 30.087 30.300 0.295 0.000 0.866 324 R HN 0.437 nan 8.270 nan 0.000 0.446 325 V N 0.599 120.529 119.914 0.026 0.000 2.548 325 V HA -0.173 3.961 4.120 0.024 0.000 0.249 325 V C 2.408 178.464 176.094 -0.063 0.000 1.055 325 V CA 1.749 63.986 62.300 -0.105 0.000 1.065 325 V CB -0.535 30.962 31.823 -0.543 0.000 0.681 325 V HN 0.349 nan 8.190 nan 0.000 0.462 326 A N -0.495 122.149 122.820 -0.293 0.000 1.898 326 A HA -0.255 4.079 4.320 0.024 0.000 0.216 326 A C 2.202 179.637 177.584 -0.248 0.000 1.181 326 A CA 1.768 53.463 52.037 -0.570 0.000 0.620 326 A CB -0.418 17.805 19.000 -1.295 0.000 0.819 326 A HN 0.602 nan 8.150 nan 0.000 0.442 327 Q N -1.209 118.470 119.800 -0.201 0.000 2.050 327 Q HA -0.164 4.190 4.340 0.024 0.000 0.202 327 Q C 2.233 178.157 176.000 -0.126 0.000 0.980 327 Q CA 1.625 57.358 55.803 -0.116 0.000 0.840 327 Q CB -0.302 28.373 28.738 -0.105 0.000 0.898 327 Q HN 0.777 nan 8.270 nan 0.000 0.424 328 M N 0.110 119.608 119.600 -0.171 0.000 2.108 328 M HA -0.216 4.279 4.480 0.024 0.000 0.261 328 M C 2.012 178.132 176.300 -0.300 0.000 1.066 328 M CA 1.411 56.482 55.300 -0.382 0.000 1.107 328 M CB -0.171 32.296 32.600 -0.222 0.000 1.356 328 M HN 0.365 nan 8.290 nan 0.000 0.406 329 C N -0.175 119.088 119.300 -0.061 0.000 2.413 329 C HA -0.188 4.286 4.460 0.024 0.000 0.276 329 C C 2.664 177.699 174.990 0.075 0.000 1.236 329 C CA 1.561 60.614 59.018 0.057 0.000 1.735 329 C CB -1.594 26.228 27.740 0.137 0.000 2.031 329 C HN 0.694 nan 8.230 nan 0.000 0.474 330 H N 1.078 120.119 119.070 -0.047 0.000 2.353 330 H HA -0.093 4.479 4.556 0.026 0.000 0.300 330 H C 1.997 177.313 175.328 -0.021 0.000 1.090 330 H CA 2.048 58.077 56.048 -0.032 0.000 1.327 330 H CB -0.244 29.479 29.762 -0.065 0.000 1.383 330 H HN 0.544 nan 8.280 nan 0.000 0.508 331 E N -1.028 119.058 120.200 -0.190 0.000 2.152 331 E HA -0.087 4.277 4.350 0.024 0.000 0.192 331 E C 0.845 177.486 176.600 0.067 0.000 0.983 331 E CA 0.708 56.986 56.400 -0.204 0.000 0.818 331 E CB 0.092 29.630 29.700 -0.270 0.000 0.758 331 E HN 0.440 nan 8.360 nan 0.000 0.467 332 F N -0.829 119.101 119.950 -0.033 0.000 2.695 332 F HA 0.335 4.896 4.527 0.056 0.000 0.303 332 F C 1.534 177.327 175.800 -0.011 0.000 1.091 332 F CA 0.330 58.324 58.000 -0.010 0.000 1.300 332 F CB 0.542 39.558 39.000 0.027 0.000 1.071 332 F HN 0.043 nan 8.300 nan 0.000 0.578 333 G N 0.694 109.581 108.800 0.144 0.000 2.141 333 G HA2 -0.251 3.723 3.960 0.024 0.000 0.242 333 G HA3 -0.251 3.723 3.960 0.024 0.000 0.242 333 G C 0.315 175.276 174.900 0.100 0.000 0.982 333 G CA 0.138 45.291 45.100 0.089 0.000 0.662 333 G HN 0.267 nan 8.290 nan 0.000 0.527 334 L N -0.342 120.957 121.223 0.127 0.000 2.569 334 L HA 0.732 5.087 4.340 0.024 0.000 0.247 334 L C 0.604 177.530 176.870 0.093 0.000 1.135 334 L CA -0.506 54.397 54.840 0.105 0.000 0.812 334 L CB 1.074 43.208 42.059 0.125 0.000 1.431 334 L HN 0.096 nan 8.230 nan 0.000 0.499 335 T N -0.623 113.969 114.554 0.063 0.000 2.847 335 T HA 0.199 4.563 4.350 0.024 0.000 0.291 335 T C -1.004 173.732 174.700 0.060 0.000 0.998 335 T CA -0.344 61.791 62.100 0.058 0.000 0.967 335 T CB 0.757 69.619 68.868 -0.010 0.000 0.954 335 T HN 0.406 nan 8.240 nan 0.000 0.441 336 W N 3.320 124.572 121.300 -0.080 0.000 2.202 336 W HA 0.588 5.259 4.660 0.020 0.000 0.332 336 W C 0.387 176.833 176.519 -0.122 0.000 1.263 336 W CA 0.519 57.797 57.345 -0.112 0.000 1.223 336 W CB 0.585 29.980 29.460 -0.108 0.000 1.128 336 W HN 0.818 nan 8.180 nan 0.000 0.573 337 G N 1.733 109.891 108.800 -1.071 0.000 2.721 337 G HA2 0.532 4.507 3.960 0.024 0.000 0.296 337 G HA3 0.532 4.507 3.960 0.024 0.000 0.296 337 G C -1.780 172.172 174.900 -1.580 0.000 1.383 337 G CA -0.773 43.682 45.100 -1.074 0.000 0.788 337 G HN 0.534 nan 8.290 nan 0.000 0.500 338 S N -1.269 113.865 115.700 -0.943 0.000 2.548 338 S HA 0.542 5.026 4.470 0.024 0.000 0.276 338 S C -1.099 173.294 174.600 -0.344 0.000 1.129 338 S CA -0.758 57.034 58.200 -0.679 0.000 0.931 338 S CB 1.237 64.081 63.200 -0.593 0.000 1.068 338 S HN 0.933 nan 8.310 nan 0.000 0.480 339 H N 2.217 121.125 119.070 -0.270 0.000 2.508 339 H HA 0.811 5.382 4.556 0.025 0.000 0.344 339 H C -0.414 174.884 175.328 -0.049 0.000 1.192 339 H CA 0.089 56.092 56.048 -0.075 0.000 1.290 339 H CB 1.666 31.498 29.762 0.117 0.000 1.571 339 H HN 0.767 nan 8.280 nan 0.000 0.555 340 S N 2.845 118.032 115.700 -0.855 0.000 2.671 340 S HA 0.475 4.959 4.470 0.024 0.000 0.277 340 S C -1.389 173.044 174.600 -0.279 0.000 1.165 340 S CA -1.004 56.969 58.200 -0.378 0.000 0.822 340 S CB 2.782 65.940 63.200 -0.069 0.000 1.150 340 S HN 0.693 nan 8.310 nan 0.000 0.479 341 D N 0.093 120.384 120.400 -0.181 0.000 2.552 341 D HA 0.394 5.048 4.640 0.024 0.000 0.239 341 D C -1.212 174.673 176.300 -0.692 0.000 1.139 341 D CA -0.600 53.069 54.000 -0.553 0.000 0.914 341 D CB 1.492 42.181 40.800 -0.184 0.000 1.461 341 D HN 0.661 nan 8.370 nan 0.000 0.462 342 N N 0.817 118.933 118.700 -0.972 0.000 2.294 342 N HA 0.121 4.875 4.740 0.024 0.000 0.263 342 N C -0.445 174.759 175.510 -0.510 0.000 1.281 342 N CA 0.975 53.541 53.050 -0.806 0.000 0.846 342 N CB 0.093 37.924 38.487 -1.093 0.000 1.061 342 N HN 0.393 nan 8.380 nan 0.000 0.478 343 H N -0.558 118.325 119.070 -0.310 0.000 2.966 343 H HA 0.582 5.153 4.556 0.024 0.000 0.330 343 H C -1.249 174.180 175.328 0.167 0.000 1.292 343 H CA -1.011 55.067 56.048 0.051 0.000 1.127 343 H CB 0.476 30.320 29.762 0.137 0.000 1.863 343 H HN 0.249 nan 8.280 nan 0.000 0.543 344 F N 0.030 120.268 119.950 0.479 0.000 2.362 344 F HA 0.167 4.708 4.527 0.024 0.000 0.340 344 F C 1.378 177.196 175.800 0.030 0.000 1.088 344 F CA -0.310 57.930 58.000 0.400 0.000 1.096 344 F CB 0.659 39.847 39.000 0.314 0.000 1.486 344 F HN 0.804 nan 8.300 nan 0.000 0.500 345 D N -0.407 119.993 120.400 0.001 0.000 2.371 345 D HA -0.082 4.572 4.640 0.024 0.000 0.221 345 D C 1.700 177.799 176.300 -0.335 0.000 0.986 345 D CA 1.087 54.805 54.000 -0.469 0.000 0.899 345 D CB -0.441 40.153 40.800 -0.342 0.000 0.902 345 D HN 0.436 nan 8.370 nan 0.000 0.530 346 I N 0.380 120.891 120.570 -0.099 0.000 2.277 346 I HA -0.182 4.002 4.170 0.024 0.000 0.243 346 I C 2.174 178.202 176.117 -0.148 0.000 1.094 346 I CA 0.593 61.815 61.300 -0.130 0.000 1.393 346 I CB -0.164 37.822 38.000 -0.024 0.000 1.078 346 I HN -0.088 nan 8.210 nan 0.000 0.417 347 S N 1.082 116.785 115.700 0.004 0.000 2.383 347 S HA -0.180 4.304 4.470 0.024 0.000 0.229 347 S C 1.933 176.257 174.600 -0.460 0.000 1.030 347 S CA 1.229 59.461 58.200 0.053 0.000 1.002 347 S CB -0.405 62.956 63.200 0.269 0.000 0.829 347 S HN 0.289 nan 8.310 nan 0.000 0.467 348 L N 1.994 122.838 121.223 -0.632 0.000 2.042 348 L HA -0.106 4.248 4.340 0.024 0.000 0.210 348 L C 2.309 178.533 176.870 -1.078 0.000 1.076 348 L CA 2.071 56.228 54.840 -1.138 0.000 0.749 348 L CB -1.066 40.487 42.059 -0.844 0.000 0.893 348 L HN 0.250 nan 8.230 nan 0.000 0.432 349 A N -0.950 121.369 122.820 -0.835 0.000 1.898 349 A HA -0.211 4.123 4.320 0.024 0.000 0.216 349 A C 2.267 179.721 177.584 -0.218 0.000 1.181 349 A CA 1.979 53.627 52.037 -0.647 0.000 0.620 349 A CB -0.522 18.089 19.000 -0.649 0.000 0.819 349 A HN 0.534 nan 8.150 nan 0.000 0.442 350 M N -0.768 118.682 119.600 -0.251 0.000 2.065 350 M HA -0.159 4.336 4.480 0.024 0.000 0.259 350 M C 2.077 178.376 176.300 -0.001 0.000 1.071 350 M CA 2.347 57.595 55.300 -0.087 0.000 1.109 350 M CB -0.692 31.856 32.600 -0.086 0.000 1.313 350 M HN 0.687 nan 8.290 nan 0.000 0.408 351 F N -1.688 118.257 119.950 -0.007 0.000 2.661 351 F HA 0.084 4.626 4.527 0.025 0.000 0.298 351 F C 2.010 177.865 175.800 0.092 0.000 1.137 351 F CA 0.621 58.649 58.000 0.046 0.000 1.454 351 F CB -1.516 37.507 39.000 0.038 0.000 1.103 351 F HN -0.056 nan 8.300 nan 0.000 0.577 352 T N -0.223 114.305 114.554 -0.043 0.000 2.737 352 T HA -0.162 4.202 4.350 0.024 0.000 0.265 352 T C 1.474 176.182 174.700 0.012 0.000 1.038 352 T CA 2.166 64.283 62.100 0.027 0.000 1.144 352 T CB -0.478 68.385 68.868 -0.009 0.000 0.866 352 T HN 0.453 nan 8.240 nan 0.000 0.434 353 H N -0.085 119.027 119.070 0.069 0.000 2.423 353 H HA 0.068 4.638 4.556 0.024 0.000 0.297 353 H C 2.227 177.573 175.328 0.030 0.000 1.075 353 H CA 0.870 56.945 56.048 0.045 0.000 1.342 353 H CB -0.200 29.578 29.762 0.026 0.000 1.395 353 H HN 0.090 nan 8.280 nan 0.000 0.530 354 V N 0.473 120.491 119.914 0.174 0.000 2.270 354 V HA -0.264 3.870 4.120 0.024 0.000 0.245 354 V C 2.536 178.638 176.094 0.013 0.000 1.043 354 V CA 1.756 64.120 62.300 0.107 0.000 1.014 354 V CB -0.892 31.050 31.823 0.197 0.000 0.645 354 V HN 0.585 nan 8.190 nan 0.000 0.447 355 A N -0.135 122.793 122.820 0.180 0.000 1.972 355 A HA -0.087 4.247 4.320 0.024 0.000 0.219 355 A C 2.325 179.896 177.584 -0.021 0.000 1.169 355 A CA 1.836 53.965 52.037 0.154 0.000 0.635 355 A CB -0.676 18.564 19.000 0.400 0.000 0.810 355 A HN 0.597 nan 8.150 nan 0.000 0.446 356 A N -0.796 122.022 122.820 -0.004 0.000 2.121 356 A HA 0.297 4.631 4.320 0.024 0.000 0.218 356 A C 2.002 179.540 177.584 -0.075 0.000 1.154 356 A CA 1.599 53.612 52.037 -0.040 0.000 0.679 356 A CB -0.469 18.503 19.000 -0.047 0.000 0.795 356 A HN 1.070 nan 8.150 nan 0.000 0.458 357 A N -1.202 121.548 122.820 -0.117 0.000 2.390 357 A HA 0.654 4.989 4.320 0.024 0.000 0.232 357 A C 1.052 178.475 177.584 -0.269 0.000 1.233 357 A CA 0.541 52.489 52.037 -0.150 0.000 0.907 357 A CB -0.360 18.577 19.000 -0.105 0.000 0.967 357 A HN 0.834 nan 8.150 nan 0.000 0.512 358 A N 2.483 125.068 122.820 -0.392 0.000 2.347 358 A HA 0.573 4.907 4.320 0.024 0.000 0.287 358 A C -2.351 175.026 177.584 -0.346 0.000 1.199 358 A CA -1.395 50.307 52.037 -0.558 0.000 0.851 358 A CB -0.140 18.288 19.000 -0.954 0.000 1.118 358 A HN 0.290 nan 8.150 nan 0.000 0.525 359 P HA 0.396 nan 4.420 nan 0.000 0.274 359 P C 0.834 177.838 177.300 -0.493 0.000 1.231 359 P CA 1.311 64.180 63.100 -0.386 0.000 0.790 359 P CB 0.982 32.446 31.700 -0.394 0.000 0.951 360 G N 1.215 109.686 108.800 -0.550 0.000 2.539 360 G HA2 -0.201 3.773 3.960 0.024 0.000 0.256 360 G HA3 -0.201 3.773 3.960 0.024 0.000 0.256 360 G C -0.549 174.286 174.900 -0.108 0.000 1.233 360 G CA -0.271 44.599 45.100 -0.384 0.000 0.936 360 G HN 0.812 nan 8.290 nan 0.000 0.571 361 K N 1.434 121.839 120.400 0.007 0.000 2.248 361 K HA 0.534 4.868 4.320 0.024 0.000 0.281 361 K C 0.605 177.247 176.600 0.070 0.000 1.054 361 K CA -0.347 55.964 56.287 0.039 0.000 0.903 361 K CB -0.048 32.486 32.500 0.057 0.000 1.077 361 K HN 0.849 nan 8.250 nan 0.000 0.474 362 I N -0.374 120.245 120.570 0.082 0.000 2.910 362 I HA 0.449 4.634 4.170 0.024 0.000 0.310 362 I C 0.261 176.423 176.117 0.075 0.000 1.043 362 I CA -0.899 60.488 61.300 0.145 0.000 1.053 362 I CB 1.921 40.093 38.000 0.285 0.000 1.242 362 I HN 0.325 nan 8.210 nan 0.000 0.452 363 T N 1.874 116.442 114.554 0.023 0.000 2.881 363 T HA 0.618 4.983 4.350 0.024 0.000 0.278 363 T C 0.182 174.863 174.700 -0.031 0.000 0.982 363 T CA -0.230 61.846 62.100 -0.040 0.000 0.989 363 T CB 1.013 69.784 68.868 -0.162 0.000 1.058 363 T HN 0.870 nan 8.240 nan 0.000 0.529 364 A N 3.870 126.675 122.820 -0.024 0.000 2.546 364 A HA 0.352 4.686 4.320 0.024 0.000 0.243 364 A C 0.505 178.043 177.584 -0.077 0.000 1.063 364 A CA -0.293 51.728 52.037 -0.026 0.000 0.757 364 A CB -0.459 18.516 19.000 -0.041 0.000 0.991 364 A HN 0.701 nan 8.150 nan 0.000 0.503 365 I N 2.573 123.112 120.570 -0.052 0.000 2.588 365 I HA 0.061 4.245 4.170 0.024 0.000 0.283 365 I C 0.283 176.311 176.117 -0.147 0.000 1.119 365 I CA -0.190 61.041 61.300 -0.116 0.000 1.419 365 I CB 0.132 38.132 38.000 0.000 0.000 1.394 365 I HN 0.567 nan 8.210 nan 0.000 0.562 366 D N 3.688 123.943 120.400 -0.242 0.000 2.372 366 D HA 0.394 5.048 4.640 0.024 0.000 0.243 366 D C 0.300 176.505 176.300 -0.158 0.000 1.121 366 D CA 0.501 54.362 54.000 -0.231 0.000 0.898 366 D CB 0.883 41.534 40.800 -0.249 0.000 1.202 366 D HN 0.563 nan 8.370 nan 0.000 0.428 367 T N 0.614 115.216 114.554 0.081 0.000 3.291 367 T HA 0.185 4.549 4.350 0.024 0.000 0.344 367 T C -0.458 174.534 174.700 0.487 0.000 1.293 367 T CA -0.551 61.762 62.100 0.355 0.000 1.108 367 T CB 0.468 69.643 68.868 0.512 0.000 1.231 367 T HN 0.362 nan 8.240 nan 0.000 0.474 368 H N 2.591 121.963 119.070 0.504 0.000 2.553 368 H HA 0.258 4.828 4.556 0.023 0.000 0.265 368 H C 1.593 177.098 175.328 0.295 0.000 0.964 368 H CA 0.351 56.616 56.048 0.361 0.000 1.156 368 H CB 0.200 30.014 29.762 0.087 0.000 1.411 368 H HN 0.631 nan 8.280 nan 0.000 0.558 369 W N 2.124 123.499 121.300 0.125 0.000 2.277 369 W HA -0.349 4.325 4.660 0.024 0.000 0.327 369 W C 1.718 178.266 176.519 0.048 0.000 1.284 369 W CA 2.043 59.385 57.345 -0.004 0.000 1.277 369 W CB -0.243 29.318 29.460 0.168 0.000 1.141 369 W HN 0.370 nan 8.180 nan 0.000 0.482 370 I N -1.909 118.600 120.570 -0.101 0.000 2.381 370 I HA -0.304 3.880 4.170 0.024 0.000 0.255 370 I C 1.877 178.039 176.117 0.076 0.000 1.140 370 I CA 2.085 63.187 61.300 -0.330 0.000 1.404 370 I CB -1.392 36.166 38.000 -0.736 0.000 1.075 370 I HN 0.000 nan 8.210 nan 0.000 0.433 371 W N 0.856 122.239 121.300 0.138 0.000 2.518 371 W HA -0.006 4.668 4.660 0.023 0.000 0.273 371 W C 2.344 178.789 176.519 -0.123 0.000 1.247 371 W CA 0.369 57.740 57.345 0.043 0.000 1.288 371 W CB -0.238 29.169 29.460 -0.089 0.000 1.107 371 W HN 0.158 nan 8.180 nan 0.000 0.586 372 Q N -0.270 119.482 119.800 -0.080 0.000 2.350 372 Q HA 0.050 4.405 4.340 0.024 0.000 0.225 372 Q C 0.863 176.558 176.000 -0.509 0.000 0.878 372 Q CA 0.312 55.983 55.803 -0.220 0.000 0.935 372 Q CB -0.009 28.593 28.738 -0.227 0.000 1.099 372 Q HN -0.030 nan 8.270 nan 0.000 0.527 373 E N -0.209 119.482 120.200 -0.848 0.000 2.415 373 E HA 0.217 4.581 4.350 0.024 0.000 0.262 373 E C 0.693 177.147 176.600 -0.242 0.000 1.038 373 E CA 1.118 56.991 56.400 -0.878 0.000 0.921 373 E CB 0.500 29.671 29.700 -0.882 0.000 0.950 373 E HN 0.308 nan 8.360 nan 0.000 0.438 374 G N 4.621 113.345 108.800 -0.126 0.000 3.349 374 G HA2 -0.301 3.674 3.960 0.024 0.000 0.202 374 G HA3 -0.301 3.674 3.960 0.024 0.000 0.202 374 G C 0.536 175.346 174.900 -0.150 0.000 1.588 374 G CA 0.312 45.302 45.100 -0.183 0.000 1.198 374 G HN 0.605 nan 8.290 nan 0.000 0.588 375 N N 1.608 120.201 118.700 -0.179 0.000 2.214 375 N HA 0.301 5.056 4.740 0.024 0.000 0.214 375 N C 0.365 175.915 175.510 0.066 0.000 1.132 375 N CA 0.391 53.402 53.050 -0.064 0.000 0.856 375 N CB 0.495 38.916 38.487 -0.111 0.000 1.020 375 N HN 0.709 nan 8.380 nan 0.000 0.509 376 Q N 0.504 120.375 119.800 0.117 0.000 2.345 376 Q HA 0.550 4.904 4.340 0.024 0.000 0.275 376 Q C -0.949 175.311 176.000 0.434 0.000 1.063 376 Q CA -0.866 55.113 55.803 0.292 0.000 0.819 376 Q CB 3.100 32.038 28.738 0.334 0.000 1.356 376 Q HN 0.398 nan 8.270 nan 0.000 0.418 377 R N 0.814 121.615 120.500 0.502 0.000 2.825 377 R HA 0.349 4.704 4.340 0.024 0.000 0.274 377 R C -1.319 175.153 176.300 0.287 0.000 1.026 377 R CA -0.749 55.656 56.100 0.509 0.000 0.867 377 R CB 0.286 30.816 30.300 0.383 0.000 1.268 377 R HN 0.639 nan 8.270 nan 0.000 0.491 378 L N 0.239 121.572 121.223 0.183 0.000 2.920 378 L HA 0.236 4.590 4.340 0.024 0.000 0.257 378 L C 0.251 177.128 176.870 0.011 0.000 1.150 378 L CA 0.236 55.071 54.840 -0.008 0.000 0.959 378 L CB 1.298 43.247 42.059 -0.183 0.000 1.321 378 L HN 0.915 nan 8.230 nan 0.000 0.555 379 T N -4.777 109.812 114.554 0.059 0.000 2.942 379 T HA 0.354 4.718 4.350 0.024 0.000 0.289 379 T C 0.920 175.667 174.700 0.079 0.000 1.044 379 T CA -0.834 61.292 62.100 0.042 0.000 1.023 379 T CB 2.259 71.135 68.868 0.013 0.000 1.123 379 T HN -0.215 nan 8.240 nan 0.000 0.512 380 K N 0.869 121.310 120.400 0.069 0.000 2.032 380 K HA -0.048 4.286 4.320 0.024 0.000 0.209 380 K C 0.342 177.006 176.600 0.108 0.000 1.048 380 K CA 1.500 57.834 56.287 0.079 0.000 0.927 380 K CB -0.130 32.409 32.500 0.064 0.000 0.712 380 K HN 0.782 nan 8.250 nan 0.000 0.441 381 E N 1.404 121.681 120.200 0.128 0.000 2.731 381 E HA 0.200 4.565 4.350 0.024 0.000 0.248 381 E C -2.537 174.198 176.600 0.226 0.000 1.084 381 E CA -1.674 54.826 56.400 0.166 0.000 0.776 381 E CB 1.492 31.280 29.700 0.146 0.000 1.404 381 E HN 0.082 nan 8.360 nan 0.000 0.395 382 P HA -0.016 nan 4.420 nan 0.000 0.266 382 P C -0.297 177.223 177.300 0.367 0.000 1.195 382 P CA -0.049 63.187 63.100 0.226 0.000 0.768 382 P CB 0.472 32.380 31.700 0.347 0.000 0.838 383 F N 1.199 121.151 119.950 0.004 0.000 2.553 383 F HA 0.092 4.633 4.527 0.023 0.000 0.356 383 F C 1.504 177.371 175.800 0.111 0.000 1.142 383 F CA 0.027 58.032 58.000 0.008 0.000 1.322 383 F CB -0.448 38.501 39.000 -0.084 0.000 1.126 383 F HN 0.328 nan 8.300 nan 0.000 0.599 384 E N 2.355 122.730 120.200 0.291 0.000 2.212 384 E HA 0.504 4.869 4.350 0.024 0.000 0.270 384 E C -0.864 175.870 176.600 0.225 0.000 0.956 384 E CA -0.792 55.779 56.400 0.286 0.000 0.825 384 E CB 2.281 32.100 29.700 0.198 0.000 1.167 384 E HN 0.353 nan 8.360 nan 0.000 0.400 385 I N 2.537 123.266 120.570 0.265 0.000 2.307 385 I HA 0.234 4.418 4.170 0.024 0.000 0.289 385 I C -0.296 175.848 176.117 0.046 0.000 1.021 385 I CA -0.349 61.043 61.300 0.153 0.000 1.224 385 I CB 0.539 38.626 38.000 0.145 0.000 1.376 385 I HN 0.172 nan 8.210 nan 0.000 0.470 386 K N 4.614 124.999 120.400 -0.024 0.000 2.463 386 K HA 0.458 4.792 4.320 0.024 0.000 0.255 386 K C 0.485 177.020 176.600 -0.108 0.000 0.942 386 K CA -0.624 55.615 56.287 -0.080 0.000 0.814 386 K CB 2.033 34.503 32.500 -0.050 0.000 1.122 386 K HN 0.834 nan 8.250 nan 0.000 0.425 387 G N 1.781 110.483 108.800 -0.163 0.000 2.225 387 G HA2 -0.278 3.696 3.960 0.024 0.000 0.267 387 G HA3 -0.278 3.696 3.960 0.024 0.000 0.267 387 G C 0.746 175.578 174.900 -0.113 0.000 1.024 387 G CA 0.711 45.736 45.100 -0.126 0.000 0.784 387 G HN 1.135 nan 8.290 nan 0.000 0.507 388 G N -2.194 106.470 108.800 -0.227 0.000 2.168 388 G HA2 -0.192 3.782 3.960 0.024 0.000 0.263 388 G HA3 -0.192 3.782 3.960 0.024 0.000 0.263 388 G C 0.287 175.184 174.900 -0.006 0.000 0.977 388 G CA 0.884 45.887 45.100 -0.162 0.000 0.659 388 G HN 1.445 nan 8.290 nan 0.000 0.533 389 L N -0.484 120.727 121.223 -0.020 0.000 2.341 389 L HA 0.801 5.155 4.340 0.024 0.000 0.267 389 L C -0.061 176.830 176.870 0.034 0.000 1.009 389 L CA -1.429 53.425 54.840 0.022 0.000 0.819 389 L CB 2.438 44.498 42.059 0.002 0.000 1.323 389 L HN -0.087 nan 8.230 nan 0.000 0.425 390 V N 1.656 121.599 119.914 0.049 0.000 2.444 390 V HA 0.314 4.448 4.120 0.024 0.000 0.294 390 V C -0.415 175.659 176.094 -0.035 0.000 1.022 390 V CA -0.861 61.464 62.300 0.041 0.000 0.850 390 V CB 1.666 33.557 31.823 0.114 0.000 0.992 390 V HN 0.621 nan 8.190 nan 0.000 0.426 391 Q N 2.836 122.576 119.800 -0.101 0.000 2.332 391 Q HA 0.337 4.692 4.340 0.024 0.000 0.263 391 Q C -0.336 175.503 176.000 -0.269 0.000 0.979 391 Q CA -0.214 55.495 55.803 -0.156 0.000 0.885 391 Q CB 1.770 30.414 28.738 -0.157 0.000 1.218 391 Q HN 0.540 nan 8.270 nan 0.000 0.405 392 V N 5.411 125.190 119.914 -0.225 0.000 2.408 392 V HA 0.178 4.312 4.120 0.024 0.000 0.267 392 V C -1.937 174.000 176.094 -0.263 0.000 1.047 392 V CA -1.512 60.612 62.300 -0.294 0.000 0.937 392 V CB 0.646 32.342 31.823 -0.212 0.000 0.999 392 V HN 0.609 nan 8.190 nan 0.000 0.472 393 P HA 0.107 nan 4.420 nan 0.000 0.267 393 P C 0.641 177.916 177.300 -0.043 0.000 1.200 393 P CA -0.074 62.915 63.100 -0.184 0.000 0.772 393 P CB 0.785 32.386 31.700 -0.165 0.000 0.855 394 E N 1.287 121.464 120.200 -0.039 0.000 2.340 394 E HA -0.026 4.338 4.350 0.024 0.000 0.194 394 E C 0.481 177.083 176.600 0.004 0.000 0.996 394 E CA 0.451 56.844 56.400 -0.012 0.000 0.869 394 E CB -0.043 29.641 29.700 -0.026 0.000 0.835 394 E HN 0.552 nan 8.360 nan 0.000 0.493 395 K N 1.964 122.365 120.400 0.002 0.000 2.380 395 K HA 0.148 4.483 4.320 0.024 0.000 0.267 395 K C -2.529 174.072 176.600 0.002 0.000 0.990 395 K CA -1.412 54.875 56.287 -0.001 0.000 0.946 395 K CB -0.273 32.227 32.500 -0.001 0.000 0.937 395 K HN -0.309 nan 8.250 nan 0.000 0.491 396 P HA -0.063 nan 4.420 nan 0.000 0.269 396 P C 0.526 177.777 177.300 -0.082 0.000 1.211 396 P CA 1.179 64.243 63.100 -0.059 0.000 0.781 396 P CB 0.340 31.994 31.700 -0.078 0.000 0.877 397 G N 0.688 109.415 108.800 -0.121 0.000 2.564 397 G HA2 -0.309 3.665 3.960 0.024 0.000 0.273 397 G HA3 -0.309 3.665 3.960 0.024 0.000 0.273 397 G C 0.744 175.496 174.900 -0.246 0.000 1.242 397 G CA 0.162 45.163 45.100 -0.163 0.000 0.951 397 G HN 0.494 nan 8.290 nan 0.000 0.564 398 L N 1.801 122.905 121.223 -0.198 0.000 2.395 398 L HA 0.311 4.666 4.340 0.024 0.000 0.218 398 L C 2.361 179.328 176.870 0.162 0.000 1.130 398 L CA 1.141 55.873 54.840 -0.179 0.000 0.826 398 L CB -0.557 41.446 42.059 -0.094 0.000 0.941 398 L HN 2.091 nan 8.230 nan 0.000 0.451 399 G N 0.942 109.809 108.800 0.112 0.000 2.198 399 G HA2 -0.212 3.762 3.960 0.024 0.000 0.257 399 G HA3 -0.212 3.762 3.960 0.024 0.000 0.257 399 G C 0.021 175.078 174.900 0.262 0.000 1.042 399 G CA 0.283 45.505 45.100 0.203 0.000 0.791 399 G HN 0.315 nan 8.290 nan 0.000 0.502 400 V N -4.348 115.645 119.914 0.133 0.000 3.102 400 V HA 0.960 5.095 4.120 0.024 0.000 0.312 400 V C -0.441 175.676 176.094 0.039 0.000 1.135 400 V CA -1.449 60.907 62.300 0.093 0.000 1.022 400 V CB 2.297 34.111 31.823 -0.016 0.000 1.056 400 V HN 0.253 nan 8.190 nan 0.000 0.436 401 E N 2.183 122.405 120.200 0.037 0.000 2.255 401 E HA 0.463 4.827 4.350 0.024 0.000 0.256 401 E C -0.936 175.671 176.600 0.012 0.000 0.887 401 E CA -0.542 55.871 56.400 0.021 0.000 0.782 401 E CB 2.690 32.409 29.700 0.032 0.000 1.214 401 E HN 0.818 nan 8.360 nan 0.000 0.417 402 I N 2.475 123.042 120.570 -0.005 0.000 2.648 402 I HA -0.013 4.171 4.170 0.024 0.000 0.284 402 I C -0.157 175.955 176.117 -0.007 0.000 1.153 402 I CA 0.294 61.584 61.300 -0.016 0.000 1.426 402 I CB 0.471 38.451 38.000 -0.033 0.000 1.381 402 I HN 0.472 nan 8.210 nan 0.000 0.571 403 D N 8.406 128.803 120.400 -0.005 0.000 2.485 403 D HA 0.099 4.753 4.640 0.024 0.000 0.221 403 D C 0.934 177.225 176.300 -0.015 0.000 1.112 403 D CA -0.437 53.565 54.000 0.004 0.000 0.911 403 D CB 0.948 41.764 40.800 0.026 0.000 1.019 403 D HN 0.481 nan 8.370 nan 0.000 0.516 404 M N 1.623 121.212 119.600 -0.019 0.000 2.260 404 M HA -0.139 4.355 4.480 0.024 0.000 0.261 404 M C 0.977 177.264 176.300 -0.022 0.000 1.066 404 M CA 1.077 56.359 55.300 -0.030 0.000 1.082 404 M CB -0.423 32.161 32.600 -0.027 0.000 1.388 404 M HN 0.336 nan 8.290 nan 0.000 0.419 405 D N -0.329 120.067 120.400 -0.006 0.000 2.149 405 D HA -0.120 4.535 4.640 0.024 0.000 0.201 405 D C 2.176 178.480 176.300 0.006 0.000 0.972 405 D CA 0.874 54.876 54.000 0.004 0.000 0.835 405 D CB -0.064 40.744 40.800 0.013 0.000 0.966 405 D HN 0.337 nan 8.370 nan 0.000 0.476 406 Q N 0.446 120.249 119.800 0.005 0.000 2.119 406 Q HA -0.055 4.299 4.340 0.024 0.000 0.201 406 Q C 2.495 178.472 176.000 -0.038 0.000 0.972 406 Q CA 0.433 56.240 55.803 0.008 0.000 0.847 406 Q CB -0.362 28.391 28.738 0.024 0.000 0.903 406 Q HN 0.199 nan 8.270 nan 0.000 0.433 407 V N 1.067 120.941 119.914 -0.067 0.000 2.261 407 V HA -0.278 3.856 4.120 0.024 0.000 0.246 407 V C 2.363 178.422 176.094 -0.058 0.000 1.047 407 V CA 1.562 63.795 62.300 -0.111 0.000 1.015 407 V CB -0.499 31.255 31.823 -0.114 0.000 0.642 407 V HN 0.327 nan 8.190 nan 0.000 0.446 408 M N -0.462 119.125 119.600 -0.023 0.000 2.159 408 M HA -0.164 4.330 4.480 0.024 0.000 0.263 408 M C 2.091 178.422 176.300 0.052 0.000 1.063 408 M CA 1.601 56.920 55.300 0.033 0.000 1.110 408 M CB -1.220 31.392 32.600 0.020 0.000 1.374 408 M HN 0.333 nan 8.290 nan 0.000 0.411 409 K N -0.233 120.181 120.400 0.023 0.000 2.097 409 K HA -0.032 4.303 4.320 0.024 0.000 0.205 409 K C 2.074 178.687 176.600 0.021 0.000 1.050 409 K CA 1.317 57.620 56.287 0.027 0.000 0.938 409 K CB -0.148 32.375 32.500 0.039 0.000 0.718 409 K HN 0.294 nan 8.250 nan 0.000 0.442 410 A N 0.815 123.634 122.820 -0.001 0.000 1.898 410 A HA -0.211 4.124 4.320 0.024 0.000 0.216 410 A C 1.927 179.512 177.584 0.001 0.000 1.181 410 A CA 1.718 53.738 52.037 -0.028 0.000 0.620 410 A CB -0.695 18.204 19.000 -0.168 0.000 0.819 410 A HN 0.370 nan 8.150 nan 0.000 0.442 411 H N 0.187 119.203 119.070 -0.089 0.000 2.353 411 H HA -0.067 4.503 4.556 0.024 0.000 0.300 411 H C 1.848 177.172 175.328 -0.008 0.000 1.090 411 H CA 2.049 58.051 56.048 -0.076 0.000 1.327 411 H CB -0.148 29.554 29.762 -0.100 0.000 1.383 411 H HN 0.622 nan 8.280 nan 0.000 0.508 412 E N -0.386 119.749 120.200 -0.108 0.000 2.077 412 E HA -0.137 4.227 4.350 0.024 0.000 0.193 412 E C 2.129 178.637 176.600 -0.153 0.000 0.989 412 E CA 0.970 57.273 56.400 -0.161 0.000 0.800 412 E CB -0.125 29.534 29.700 -0.069 0.000 0.746 412 E HN 0.322 nan 8.360 nan 0.000 0.452 413 L N 0.337 121.504 121.223 -0.094 0.000 2.083 413 L HA -0.204 4.150 4.340 0.024 0.000 0.209 413 L C 2.165 178.947 176.870 -0.147 0.000 1.083 413 L CA 1.686 56.458 54.840 -0.112 0.000 0.752 413 L CB -0.574 41.422 42.059 -0.106 0.000 0.899 413 L HN 0.141 nan 8.230 nan 0.000 0.433 414 Y N -0.354 119.799 120.300 -0.245 0.000 2.114 414 Y HA -0.272 4.293 4.550 0.024 0.000 0.284 414 Y C 2.601 178.355 175.900 -0.244 0.000 1.143 414 Y CA 2.010 59.971 58.100 -0.231 0.000 1.135 414 Y CB -0.155 38.199 38.460 -0.177 0.000 0.980 414 Y HN 0.261 nan 8.280 nan 0.000 0.499 415 Q N 0.794 120.536 119.800 -0.096 0.000 2.030 415 Q HA -0.259 4.095 4.340 0.024 0.000 0.204 415 Q C 2.288 178.146 176.000 -0.237 0.000 0.986 415 Q CA 2.011 57.710 55.803 -0.173 0.000 0.843 415 Q CB -0.652 27.932 28.738 -0.256 0.000 0.904 415 Q HN 0.519 nan 8.270 nan 0.000 0.420 416 K N 0.089 120.318 120.400 -0.285 0.000 2.059 416 K HA -0.194 4.140 4.320 0.024 0.000 0.212 416 K C 1.531 177.824 176.600 -0.513 0.000 1.050 416 K CA 1.503 57.550 56.287 -0.399 0.000 0.927 416 K CB -0.065 32.138 32.500 -0.495 0.000 0.714 416 K HN 0.342 nan 8.250 nan 0.000 0.447 417 H N -1.093 117.774 119.070 -0.339 0.000 2.526 417 H HA 0.119 4.689 4.556 0.024 0.000 0.274 417 H C 0.621 175.763 175.328 -0.311 0.000 0.999 417 H CA 0.657 56.499 56.048 -0.343 0.000 1.157 417 H CB 0.430 29.863 29.762 -0.548 0.000 1.407 417 H HN 0.539 nan 8.280 nan 0.000 0.568 418 G N 2.001 110.645 108.800 -0.259 0.000 2.395 418 G HA2 -0.286 3.688 3.960 0.024 0.000 0.300 418 G HA3 -0.286 3.688 3.960 0.024 0.000 0.300 418 G C 0.263 174.956 174.900 -0.345 0.000 0.998 418 G CA 0.220 45.159 45.100 -0.268 0.000 1.046 418 G HN 0.282 nan 8.290 nan 0.000 0.513 419 L N -0.868 119.996 121.223 -0.599 0.000 2.479 419 L HA 0.772 5.126 4.340 0.024 0.000 0.249 419 L C 1.384 177.885 176.870 -0.616 0.000 1.178 419 L CA 0.110 54.608 54.840 -0.570 0.000 0.811 419 L CB 0.935 42.650 42.059 -0.572 0.000 1.187 419 L HN 0.467 nan 8.230 nan 0.000 0.480 420 G N -1.073 107.568 108.800 -0.265 0.000 2.619 420 G HA2 0.498 4.472 3.960 0.024 0.000 0.146 420 G HA3 0.498 4.472 3.960 0.024 0.000 0.146 420 G C -1.447 173.464 174.900 0.020 0.000 1.192 420 G CA -0.004 45.073 45.100 -0.038 0.000 1.063 420 G HN 0.773 nan 8.290 nan 0.000 0.538 421 A N 0.120 122.955 122.820 0.025 0.000 2.483 421 A HA 0.575 4.910 4.320 0.024 0.000 0.238 421 A C 0.896 178.454 177.584 -0.044 0.000 1.070 421 A CA 0.212 52.254 52.037 0.009 0.000 0.770 421 A CB 0.051 19.079 19.000 0.048 0.000 1.008 421 A HN 0.816 nan 8.150 nan 0.000 0.497 422 R N 0.615 121.026 120.500 -0.149 0.000 2.640 422 R HA 0.121 4.475 4.340 0.024 0.000 0.270 422 R C -1.196 175.032 176.300 -0.120 0.000 1.024 422 R CA 0.632 56.562 56.100 -0.285 0.000 1.085 422 R CB 0.255 30.089 30.300 -0.777 0.000 0.963 422 R HN 0.726 nan 8.270 nan 0.000 0.426 423 D N 2.625 122.981 120.400 -0.074 0.000 2.337 423 D HA 0.125 4.779 4.640 0.024 0.000 0.238 423 D C -0.882 175.450 176.300 0.053 0.000 1.331 423 D CA -0.509 53.521 54.000 0.050 0.000 0.967 423 D CB 1.008 41.841 40.800 0.054 0.000 1.382 423 D HN 0.481 nan 8.370 nan 0.000 0.549 424 D N 1.690 122.148 120.400 0.096 0.000 2.363 424 D HA 0.080 4.734 4.640 0.024 0.000 0.220 424 D C 1.841 178.200 176.300 0.098 0.000 0.994 424 D CA 0.614 54.668 54.000 0.089 0.000 0.890 424 D CB 0.346 41.227 40.800 0.136 0.000 0.906 424 D HN 0.481 nan 8.370 nan 0.000 0.530 425 A N 0.582 123.532 122.820 0.217 0.000 1.968 425 A HA -0.087 4.247 4.320 0.024 0.000 0.217 425 A C 2.009 179.700 177.584 0.178 0.000 1.169 425 A CA 0.598 52.850 52.037 0.357 0.000 0.638 425 A CB -0.344 18.917 19.000 0.434 0.000 0.812 425 A HN 0.125 nan 8.150 nan 0.000 0.446 426 M N 0.424 120.090 119.600 0.110 0.000 2.180 426 M HA -0.167 4.327 4.480 0.024 0.000 0.260 426 M C 2.119 178.460 176.300 0.068 0.000 1.071 426 M CA 2.395 57.736 55.300 0.068 0.000 1.096 426 M CB -1.530 31.113 32.600 0.072 0.000 1.276 426 M HN 0.371 nan 8.290 nan 0.000 0.426 427 G N 0.350 109.219 108.800 0.116 0.000 2.462 427 G HA2 -0.229 3.746 3.960 0.024 0.000 0.220 427 G HA3 -0.229 3.746 3.960 0.024 0.000 0.220 427 G C 1.390 176.358 174.900 0.114 0.000 1.121 427 G CA 0.845 46.071 45.100 0.209 0.000 0.758 427 G HN 0.452 nan 8.290 nan 0.000 0.559 428 M N 0.215 119.765 119.600 -0.083 0.000 2.394 428 M HA 0.006 4.500 4.480 0.024 0.000 0.264 428 M C 2.536 178.778 176.300 -0.096 0.000 1.073 428 M CA 0.702 55.841 55.300 -0.269 0.000 1.111 428 M CB -0.672 31.430 32.600 -0.829 0.000 1.401 428 M HN 0.199 nan 8.290 nan 0.000 0.448 429 Q N -0.333 119.426 119.800 -0.067 0.000 2.135 429 Q HA -0.161 4.194 4.340 0.024 0.000 0.204 429 Q C 1.920 177.822 176.000 -0.164 0.000 0.981 429 Q CA 1.784 57.513 55.803 -0.123 0.000 0.856 429 Q CB -0.923 27.647 28.738 -0.280 0.000 0.902 429 Q HN 0.598 nan 8.270 nan 0.000 0.425 430 Y N 0.409 120.724 120.300 0.026 0.000 2.293 430 Y HA -0.114 4.450 4.550 0.024 0.000 0.291 430 Y C 2.307 178.211 175.900 0.006 0.000 1.137 430 Y CA 0.590 58.701 58.100 0.019 0.000 1.202 430 Y CB -0.217 38.254 38.460 0.018 0.000 0.990 430 Y HN 0.007 nan 8.280 nan 0.000 0.537 431 L N -0.571 120.721 121.223 0.116 0.000 2.068 431 L HA 0.028 4.383 4.340 0.024 0.000 0.204 431 L C 0.366 177.261 176.870 0.042 0.000 1.076 431 L CA 0.981 55.847 54.840 0.043 0.000 0.753 431 L CB -0.058 41.978 42.059 -0.039 0.000 0.910 431 L HN 0.073 nan 8.230 nan 0.000 0.439 432 I N 0.196 120.798 120.570 0.052 0.000 2.542 432 I HA 0.271 4.455 4.170 0.024 0.000 0.278 432 I C -2.487 173.716 176.117 0.143 0.000 1.069 432 I CA -1.879 59.492 61.300 0.120 0.000 1.100 432 I CB 1.837 39.968 38.000 0.218 0.000 1.204 432 I HN -0.261 nan 8.210 nan 0.000 0.470 433 P HA -0.001 nan 4.420 nan 0.000 0.260 433 P C 0.976 178.327 177.300 0.086 0.000 1.172 433 P CA 0.967 64.101 63.100 0.057 0.000 0.760 433 P CB 0.513 32.235 31.700 0.037 0.000 0.773 434 G N 1.890 110.736 108.800 0.077 0.000 2.155 434 G HA2 -0.265 3.709 3.960 0.024 0.000 0.257 434 G HA3 -0.265 3.709 3.960 0.024 0.000 0.257 434 G C -0.006 174.964 174.900 0.116 0.000 0.983 434 G CA -0.340 44.805 45.100 0.074 0.000 0.676 434 G HN 0.569 nan 8.290 nan 0.000 0.528 435 W N 2.296 123.598 121.300 0.003 0.000 2.314 435 W HA 0.419 5.093 4.660 0.023 0.000 0.339 435 W C 0.953 177.499 176.519 0.046 0.000 1.293 435 W CA 1.109 58.470 57.345 0.027 0.000 1.288 435 W CB 0.518 30.000 29.460 0.037 0.000 1.186 435 W HN 0.615 nan 8.180 nan 0.000 0.566 436 T N 4.351 118.411 114.554 -0.823 0.000 2.893 436 T HA 0.395 4.760 4.350 0.024 0.000 0.291 436 T C -0.741 173.181 174.700 -1.296 0.000 1.028 436 T CA -0.975 60.670 62.100 -0.759 0.000 0.995 436 T CB 1.115 69.772 68.868 -0.353 0.000 1.051 436 T HN 0.456 nan 8.240 nan 0.000 0.470 437 F N 2.262 121.626 119.950 -0.976 0.000 2.572 437 F HA 0.381 4.922 4.527 0.023 0.000 0.370 437 F C 0.096 175.679 175.800 -0.362 0.000 1.103 437 F CA 0.242 57.871 58.000 -0.619 0.000 1.286 437 F CB 0.486 39.390 39.000 -0.160 0.000 1.105 437 F HN 0.705 nan 8.300 nan 0.000 0.583 438 D N 5.198 125.022 120.400 -0.960 0.000 2.386 438 D HA 0.068 4.723 4.640 0.024 0.000 0.247 438 D C 0.136 175.924 176.300 -0.853 0.000 1.336 438 D CA -0.577 52.942 54.000 -0.802 0.000 0.976 438 D CB 0.336 40.899 40.800 -0.395 0.000 1.257 438 D HN 0.740 nan 8.370 nan 0.000 0.570 439 N N 2.031 120.099 118.700 -1.053 0.000 2.635 439 N HA -0.125 4.629 4.740 0.024 0.000 0.191 439 N C 0.535 175.928 175.510 -0.195 0.000 1.155 439 N CA 0.303 53.047 53.050 -0.510 0.000 0.927 439 N CB 0.317 38.649 38.487 -0.258 0.000 0.976 439 N HN 0.013 nan 8.380 nan 0.000 0.448 440 K N 0.196 120.488 120.400 -0.180 0.000 2.506 440 K HA 0.189 4.523 4.320 0.024 0.000 0.204 440 K C -0.491 176.103 176.600 -0.010 0.000 1.045 440 K CA -0.135 56.115 56.287 -0.062 0.000 1.074 440 K CB 0.857 33.326 32.500 -0.051 0.000 0.842 440 K HN 0.212 nan 8.250 nan 0.000 0.514 441 R N 1.252 121.738 120.500 -0.023 0.000 2.512 441 R HA 0.283 4.637 4.340 0.024 0.000 0.291 441 R C -2.986 173.377 176.300 0.105 0.000 1.097 441 R CA -1.449 54.676 56.100 0.042 0.000 0.940 441 R CB 1.388 31.688 30.300 -0.001 0.000 1.198 441 R HN -0.207 nan 8.270 nan 0.000 0.429 442 P HA -0.130 nan 4.420 nan 0.000 0.261 442 P C 0.971 178.407 177.300 0.226 0.000 1.165 442 P CA -0.086 63.124 63.100 0.185 0.000 0.759 442 P CB 0.355 32.164 31.700 0.181 0.000 0.772 443 C N 3.487 122.962 119.300 0.292 0.000 2.391 443 C HA -0.214 4.261 4.460 0.024 0.000 0.276 443 C C 2.163 177.352 174.990 0.330 0.000 1.217 443 C CA 1.123 60.399 59.018 0.431 0.000 1.766 443 C CB -1.733 26.161 27.740 0.256 0.000 2.046 443 C HN 0.432 nan 8.230 nan 0.000 0.475 444 M N 1.092 120.778 119.600 0.144 0.000 2.394 444 M HA 0.156 4.651 4.480 0.024 0.000 0.264 444 M C 0.879 177.247 176.300 0.113 0.000 1.073 444 M CA 0.644 55.994 55.300 0.083 0.000 1.111 444 M CB -1.055 31.544 32.600 -0.002 0.000 1.401 444 M HN 0.292 nan 8.290 nan 0.000 0.448 445 V N 3.124 123.112 119.914 0.124 0.000 2.427 445 V HA 0.214 4.349 4.120 0.024 0.000 0.268 445 V C 0.488 176.650 176.094 0.113 0.000 1.046 445 V CA -0.103 62.254 62.300 0.096 0.000 0.970 445 V CB 0.149 32.021 31.823 0.083 0.000 1.001 445 V HN 0.299 nan 8.190 nan 0.000 0.476 446 R N 0.000 120.554 120.500 0.091 0.000 2.786 446 R HA 0.000 4.354 4.340 0.024 0.000 0.208 446 R CA 0.000 56.145 56.100 0.075 0.000 0.921 446 R CB 0.000 30.376 30.300 0.126 0.000 0.687 446 R HN 0.000 nan 8.270 nan 0.000 0.535