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 1ec8_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 TWGSHSNNHF DISLAMFTHV DATA SEQUENCE AAAAPGKITA IDTHWIWQEG NQRLTKEPFE IKGGLVQVPE KPGLGVEIDM DATA SEQUENCE DQVMKAHELY QKHGLGARDD AMGMQYLIPG WTFDNKRPCM VR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 F HA 0.000 nan 4.527 nan 0.000 0.279 5 F C 0.000 175.849 175.800 0.082 0.000 0.967 5 F CA 0.000 58.036 58.000 0.061 0.000 1.383 5 F CB 0.000 39.024 39.000 0.040 0.000 1.145 6 T N 0.407 115.056 114.554 0.159 0.000 2.910 6 T HA 0.576 4.944 4.350 0.031 0.000 0.293 6 T C 0.450 175.199 174.700 0.082 0.000 1.015 6 T CA 0.107 62.269 62.100 0.104 0.000 1.094 6 T CB 0.553 69.440 68.868 0.032 0.000 0.968 6 T HN -0.002 nan 8.240 nan 0.000 0.521 7 T N 5.142 119.701 114.554 0.009 0.000 2.767 7 T HA 0.556 4.924 4.350 0.031 0.000 0.284 7 T C -2.204 172.373 174.700 -0.205 0.000 0.973 7 T CA -0.704 61.312 62.100 -0.140 0.000 0.996 7 T CB 1.141 70.008 68.868 -0.002 0.000 0.927 7 T HN 0.468 nan 8.240 nan 0.000 0.456 8 P HA 0.290 nan 4.420 nan 0.000 0.270 8 P C -0.969 176.260 177.300 -0.119 0.000 1.223 8 P CA -0.491 62.476 63.100 -0.221 0.000 0.785 8 P CB 0.554 32.104 31.700 -0.250 0.000 0.923 9 V N 2.866 122.730 119.914 -0.083 0.000 2.540 9 V HA 0.244 4.383 4.120 0.031 0.000 0.302 9 V C -0.452 175.622 176.094 -0.034 0.000 1.035 9 V CA -1.024 61.250 62.300 -0.044 0.000 0.873 9 V CB 2.103 33.906 31.823 -0.032 0.000 0.992 9 V HN 0.201 nan 8.190 nan 0.000 0.428 10 V N 6.816 126.722 119.914 -0.014 0.000 2.493 10 V HA 0.121 4.260 4.120 0.031 0.000 0.292 10 V C 1.605 177.693 176.094 -0.009 0.000 1.016 10 V CA 1.220 63.516 62.300 -0.007 0.000 1.097 10 V CB 0.870 32.699 31.823 0.010 0.000 0.947 10 V HN 1.133 nan 8.190 nan 0.000 0.479 11 T N 1.752 116.298 114.554 -0.014 0.000 3.033 11 T HA 0.260 4.628 4.350 0.031 0.000 0.248 11 T C 0.336 175.031 174.700 -0.010 0.000 1.040 11 T CA 0.028 62.120 62.100 -0.015 0.000 1.133 11 T CB 0.324 69.178 68.868 -0.023 0.000 0.895 11 T HN 0.691 nan 8.240 nan 0.000 0.465 12 E N -0.110 120.085 120.200 -0.009 0.000 2.412 12 E HA 0.657 5.026 4.350 0.031 0.000 0.279 12 E C -1.488 175.108 176.600 -0.007 0.000 0.984 12 E CA -0.829 55.566 56.400 -0.008 0.000 0.788 12 E CB 2.500 32.192 29.700 -0.014 0.000 1.277 12 E HN 0.258 nan 8.360 nan 0.000 0.455 13 M N 2.033 121.627 119.600 -0.009 0.000 2.470 13 M HA 0.333 4.832 4.480 0.031 0.000 0.285 13 M C -2.284 174.002 176.300 -0.024 0.000 1.213 13 M CA -0.239 55.054 55.300 -0.012 0.000 0.901 13 M CB 2.482 35.082 32.600 0.000 0.000 1.718 13 M HN 0.664 nan 8.290 nan 0.000 0.469 14 Q N 2.876 122.655 119.800 -0.036 0.000 2.435 14 Q HA 0.679 5.038 4.340 0.031 0.000 0.282 14 Q C -2.305 173.653 176.000 -0.069 0.000 1.020 14 Q CA -0.977 54.794 55.803 -0.054 0.000 0.820 14 Q CB 2.726 31.426 28.738 -0.063 0.000 1.436 14 Q HN 0.665 nan 8.270 nan 0.000 0.395 15 V N 4.039 123.901 119.914 -0.086 0.000 2.459 15 V HA 0.691 4.830 4.120 0.031 0.000 0.295 15 V C -1.286 174.708 176.094 -0.166 0.000 1.029 15 V CA -0.657 61.579 62.300 -0.106 0.000 0.874 15 V CB 1.381 33.152 31.823 -0.086 0.000 0.985 15 V HN 0.823 nan 8.190 nan 0.000 0.438 16 I N 8.701 129.147 120.570 -0.206 0.000 2.439 16 I HA 0.445 4.633 4.170 0.031 0.000 0.285 16 I C -2.536 173.388 176.117 -0.322 0.000 1.021 16 I CA -2.000 59.103 61.300 -0.328 0.000 1.091 16 I CB 2.480 40.270 38.000 -0.351 0.000 1.242 16 I HN 0.478 nan 8.210 nan 0.000 0.439 17 P HA 0.225 nan 4.420 nan 0.000 0.275 17 P C -0.713 176.282 177.300 -0.509 0.000 1.227 17 P CA -0.127 62.608 63.100 -0.609 0.000 0.781 17 P CB 1.416 32.436 31.700 -1.133 0.000 0.906 18 V N -0.864 118.801 119.914 -0.414 0.000 3.130 18 V HA 0.997 5.136 4.120 0.031 0.000 0.310 18 V C -1.078 175.019 176.094 0.005 0.000 1.158 18 V CA -1.405 60.798 62.300 -0.160 0.000 1.029 18 V CB 1.654 33.350 31.823 -0.211 0.000 1.057 18 V HN 0.732 nan 8.190 nan 0.000 0.436 19 A N 0.251 123.082 122.820 0.019 0.000 2.556 19 A HA 1.075 5.414 4.320 0.031 0.000 0.294 19 A C -0.151 177.364 177.584 -0.115 0.000 1.091 19 A CA -0.157 51.830 52.037 -0.084 0.000 0.704 19 A CB 1.680 20.629 19.000 -0.085 0.000 1.300 19 A HN 2.290 nan 8.150 nan 0.000 0.406 20 G N -0.383 108.112 108.800 -0.508 0.000 2.766 20 G HA2 0.627 4.606 3.960 0.031 0.000 0.288 20 G HA3 0.627 4.606 3.960 0.031 0.000 0.288 20 G C -1.322 173.484 174.900 -0.157 0.000 1.408 20 G CA -0.614 44.335 45.100 -0.252 0.000 0.852 20 G HN 0.744 nan 8.290 nan 0.000 0.487 21 H N -0.144 119.091 119.070 0.275 0.000 2.472 21 H HA 0.556 5.131 4.556 0.031 0.000 0.335 21 H C -1.041 174.459 175.328 0.286 0.000 1.136 21 H CA -0.047 56.136 56.048 0.224 0.000 1.264 21 H CB 2.439 32.278 29.762 0.129 0.000 1.486 21 H HN 0.481 nan 8.280 nan 0.000 0.517 22 D N -0.157 120.410 120.400 0.278 0.000 2.552 22 D HA 0.273 4.931 4.640 0.031 0.000 0.239 22 D C -0.534 175.847 176.300 0.136 0.000 1.139 22 D CA -0.451 53.647 54.000 0.164 0.000 0.914 22 D CB 1.931 42.808 40.800 0.128 0.000 1.461 22 D HN 0.402 nan 8.370 nan 0.000 0.462 23 S N 0.422 116.108 115.700 -0.023 0.000 2.686 23 S HA 0.274 4.762 4.470 0.031 0.000 0.270 23 S C 0.762 175.196 174.600 -0.275 0.000 1.194 23 S CA -0.729 57.414 58.200 -0.094 0.000 0.990 23 S CB 0.648 63.740 63.200 -0.179 0.000 1.029 23 S HN 0.579 nan 8.310 nan 0.000 0.560 24 M N 2.155 121.454 119.600 -0.503 0.000 3.742 24 M HA 0.198 4.697 4.480 0.031 0.000 0.197 24 M C -1.220 174.786 176.300 -0.490 0.000 1.417 24 M CA -0.096 54.847 55.300 -0.594 0.000 1.653 24 M CB -1.082 30.956 32.600 -0.936 0.000 1.079 24 M HN 0.434 nan 8.290 nan 0.000 0.558 25 L N 2.621 123.414 121.223 -0.717 0.000 2.462 25 L HA 0.125 4.484 4.340 0.031 0.000 0.272 25 L C 0.204 176.770 176.870 -0.506 0.000 1.166 25 L CA -0.037 54.225 54.840 -0.963 0.000 0.880 25 L CB 0.071 40.872 42.059 -2.097 0.000 1.142 25 L HN 0.396 nan 8.230 nan 0.000 0.473 26 M N 3.870 123.382 119.600 -0.147 0.000 2.314 26 M HA 0.381 4.880 4.480 0.031 0.000 0.342 26 M C -0.119 176.294 176.300 0.188 0.000 1.171 26 M CA -0.173 55.141 55.300 0.024 0.000 1.098 26 M CB 1.097 33.736 32.600 0.065 0.000 1.559 26 M HN 0.811 nan 8.290 nan 0.000 0.459 27 N N -0.230 118.577 118.700 0.177 0.000 3.261 27 N HA 0.286 5.044 4.740 0.031 0.000 0.248 27 N C -0.216 175.438 175.510 0.241 0.000 1.498 27 N CA -0.872 52.326 53.050 0.246 0.000 0.884 27 N CB 0.969 39.661 38.487 0.342 0.000 1.428 27 N HN 0.320 nan 8.380 nan 0.000 0.517 28 L N 0.277 121.662 121.223 0.271 0.000 2.083 28 L HA 0.113 4.471 4.340 0.031 0.000 0.209 28 L C 1.765 178.973 176.870 0.564 0.000 1.083 28 L CA 1.845 56.898 54.840 0.355 0.000 0.752 28 L CB -0.723 41.520 42.059 0.307 0.000 0.899 28 L HN 0.763 nan 8.230 nan 0.000 0.433 29 S N -0.666 115.289 115.700 0.425 0.000 2.507 29 S HA 0.260 4.749 4.470 0.031 0.000 0.235 29 S C 0.948 175.806 174.600 0.429 0.000 0.988 29 S CA 0.648 59.048 58.200 0.332 0.000 0.944 29 S CB -0.362 62.953 63.200 0.192 0.000 0.762 29 S HN 0.871 nan 8.310 nan 0.000 0.526 30 G N 0.306 109.236 108.800 0.216 0.000 2.253 30 G HA2 0.287 4.265 3.960 0.031 0.000 0.190 30 G HA3 0.287 4.265 3.960 0.031 0.000 0.190 30 G C -1.104 173.721 174.900 -0.125 0.000 1.274 30 G CA -0.390 44.561 45.100 -0.248 0.000 1.275 30 G HN 0.713 nan 8.290 nan 0.000 0.518 31 A N -0.033 122.706 122.820 -0.135 0.000 2.318 31 A HA 0.782 5.120 4.320 0.031 0.000 0.317 31 A C -0.116 177.518 177.584 0.084 0.000 1.159 31 A CA -0.321 51.691 52.037 -0.041 0.000 0.799 31 A CB 0.316 19.262 19.000 -0.090 0.000 1.194 31 A HN 0.790 nan 8.150 nan 0.000 0.479 32 H N 1.152 120.161 119.070 -0.101 0.000 2.897 32 H HA 0.269 4.844 4.556 0.031 0.000 0.347 32 H C 0.979 176.329 175.328 0.036 0.000 1.068 32 H CA 0.354 56.348 56.048 -0.090 0.000 1.426 32 H CB 1.007 30.644 29.762 -0.208 0.000 1.410 32 H HN 0.845 nan 8.280 nan 0.000 0.597 33 A N 4.665 127.556 122.820 0.118 0.000 2.313 33 A HA 0.134 4.473 4.320 0.031 0.000 0.261 33 A C -1.345 176.206 177.584 -0.054 0.000 1.090 33 A CA -1.405 50.656 52.037 0.040 0.000 0.807 33 A CB 0.094 19.078 19.000 -0.027 0.000 1.055 33 A HN 0.559 nan 8.150 nan 0.000 0.492 34 P HA -0.022 nan 4.420 nan 0.000 0.225 34 P C -0.401 176.450 177.300 -0.748 0.000 1.148 34 P CA 1.233 63.836 63.100 -0.829 0.000 0.779 34 P CB -0.085 30.721 31.700 -1.490 0.000 0.780 35 F N -0.134 119.714 119.950 -0.170 0.000 2.551 35 F HA 0.469 5.015 4.527 0.031 0.000 0.316 35 F C 0.215 175.967 175.800 -0.080 0.000 1.089 35 F CA -1.559 56.325 58.000 -0.193 0.000 0.915 35 F CB 1.145 39.929 39.000 -0.360 0.000 1.186 35 F HN -0.266 nan 8.300 nan 0.000 0.456 36 F N -0.209 119.760 119.950 0.033 0.000 2.538 36 F HA 0.913 5.459 4.527 0.031 0.000 0.325 36 F C -0.411 175.411 175.800 0.038 0.000 1.066 36 F CA -0.995 56.974 58.000 -0.051 0.000 0.946 36 F CB 1.465 40.375 39.000 -0.150 0.000 1.199 36 F HN 0.502 nan 8.300 nan 0.000 0.473 37 T N 0.859 115.435 114.554 0.037 0.000 2.908 37 T HA 0.855 5.224 4.350 0.031 0.000 0.290 37 T C -0.690 174.094 174.700 0.139 0.000 1.034 37 T CA -0.984 61.154 62.100 0.064 0.000 1.010 37 T CB 2.064 71.057 68.868 0.210 0.000 1.068 37 T HN 0.808 nan 8.240 nan 0.000 0.481 38 R N 1.224 121.803 120.500 0.131 0.000 2.764 38 R HA 0.478 4.836 4.340 0.031 0.000 0.270 38 R C -1.346 174.962 176.300 0.013 0.000 1.014 38 R CA -0.825 55.356 56.100 0.135 0.000 0.904 38 R CB 1.538 32.029 30.300 0.319 0.000 1.236 38 R HN 0.825 nan 8.270 nan 0.000 0.466 39 N N 0.525 119.225 118.700 0.000 0.000 2.372 39 N HA 0.446 5.204 4.740 0.031 0.000 0.291 39 N C -0.695 174.795 175.510 -0.032 0.000 1.024 39 N CA -0.576 52.438 53.050 -0.060 0.000 0.873 39 N CB 1.351 39.809 38.487 -0.049 0.000 1.206 39 N HN 0.228 nan 8.380 nan 0.000 0.486 40 I N 2.394 122.915 120.570 -0.082 0.000 2.412 40 I HA 0.386 4.575 4.170 0.031 0.000 0.296 40 I C -0.205 175.873 176.117 -0.066 0.000 0.987 40 I CA -0.893 60.367 61.300 -0.067 0.000 1.180 40 I CB 1.326 39.258 38.000 -0.114 0.000 1.340 40 I HN 0.189 nan 8.210 nan 0.000 0.455 41 V N 7.099 126.993 119.914 -0.034 0.000 2.459 41 V HA 0.544 4.682 4.120 0.031 0.000 0.295 41 V C 0.008 176.083 176.094 -0.031 0.000 1.029 41 V CA -0.543 61.740 62.300 -0.029 0.000 0.874 41 V CB 2.194 34.017 31.823 0.001 0.000 0.985 41 V HN 0.451 nan 8.190 nan 0.000 0.438 42 I N 5.805 126.353 120.570 -0.037 0.000 2.447 42 I HA 0.566 4.755 4.170 0.031 0.000 0.287 42 I C -0.858 175.247 176.117 -0.021 0.000 1.023 42 I CA -0.302 60.979 61.300 -0.032 0.000 1.083 42 I CB 1.905 39.878 38.000 -0.045 0.000 1.245 42 I HN 0.417 nan 8.210 nan 0.000 0.434 43 I N 5.933 126.497 120.570 -0.011 0.000 2.545 43 I HA 0.469 4.658 4.170 0.031 0.000 0.292 43 I C -0.535 175.583 176.117 0.002 0.000 1.040 43 I CA -0.654 60.644 61.300 -0.003 0.000 1.068 43 I CB 2.259 40.262 38.000 0.006 0.000 1.251 43 I HN 0.479 nan 8.210 nan 0.000 0.424 44 K N 3.539 123.939 120.400 0.000 0.000 2.385 44 K HA 0.569 4.908 4.320 0.031 0.000 0.248 44 K C -1.635 174.961 176.600 -0.007 0.000 0.955 44 K CA -0.907 55.382 56.287 0.003 0.000 0.816 44 K CB 2.414 34.912 32.500 -0.004 0.000 1.250 44 K HN 0.652 nan 8.250 nan 0.000 0.434 45 D N -0.824 119.566 120.400 -0.015 0.000 2.493 45 D HA 0.088 4.747 4.640 0.031 0.000 0.239 45 D C 0.417 176.670 176.300 -0.078 0.000 1.049 45 D CA -0.779 53.193 54.000 -0.045 0.000 1.008 45 D CB 0.477 41.244 40.800 -0.055 0.000 1.398 45 D HN 0.447 nan 8.370 nan 0.000 0.513 46 N N -0.314 118.334 118.700 -0.087 0.000 2.573 46 N HA -0.174 4.584 4.740 0.031 0.000 0.187 46 N C 0.858 176.283 175.510 -0.142 0.000 1.107 46 N CA 1.054 54.047 53.050 -0.095 0.000 0.918 46 N CB -0.445 37.999 38.487 -0.073 0.000 0.966 46 N HN 0.393 nan 8.380 nan 0.000 0.448 47 S N -1.816 113.754 115.700 -0.217 0.000 2.593 47 S HA 0.317 4.806 4.470 0.031 0.000 0.217 47 S C 1.285 175.611 174.600 -0.457 0.000 0.966 47 S CA 0.217 58.222 58.200 -0.326 0.000 0.914 47 S CB -0.570 62.395 63.200 -0.391 0.000 0.776 47 S HN 0.586 nan 8.310 nan 0.000 0.523 48 G N 0.529 109.150 108.800 -0.299 0.000 2.131 48 G HA2 -0.185 3.793 3.960 0.031 0.000 0.223 48 G HA3 -0.185 3.793 3.960 0.031 0.000 0.223 48 G C -0.192 174.650 174.900 -0.097 0.000 0.990 48 G CA 0.042 45.028 45.100 -0.189 0.000 0.671 48 G HN 0.748 nan 8.290 nan 0.000 0.521 49 H N -0.468 118.593 119.070 -0.015 0.000 2.595 49 H HA 0.725 5.300 4.556 0.031 0.000 0.346 49 H C -0.314 175.003 175.328 -0.018 0.000 1.181 49 H CA -0.406 55.635 56.048 -0.013 0.000 1.242 49 H CB 1.869 31.627 29.762 -0.007 0.000 1.652 49 H HN 0.123 nan 8.280 nan 0.000 0.548 50 T N 1.264 115.899 114.554 0.135 0.000 2.841 50 T HA 0.436 4.805 4.350 0.031 0.000 0.285 50 T C 0.038 174.750 174.700 0.021 0.000 0.991 50 T CA -0.875 61.256 62.100 0.052 0.000 0.966 50 T CB 1.355 70.239 68.868 0.027 0.000 0.962 50 T HN 0.772 nan 8.240 nan 0.000 0.438 51 G N 1.285 110.089 108.800 0.006 0.000 2.448 51 G HA2 0.757 4.736 3.960 0.031 0.000 0.324 51 G HA3 0.757 4.736 3.960 0.031 0.000 0.324 51 G C -0.552 174.336 174.900 -0.020 0.000 1.203 51 G CA -0.764 44.326 45.100 -0.016 0.000 0.954 51 G HN 0.856 nan 8.290 nan 0.000 0.480 52 V N -1.065 118.831 119.914 -0.029 0.000 3.141 52 V HA 1.076 5.215 4.120 0.031 0.000 0.312 52 V C 0.128 176.212 176.094 -0.016 0.000 1.157 52 V CA -0.408 61.877 62.300 -0.026 0.000 1.041 52 V CB 1.657 33.457 31.823 -0.037 0.000 1.071 52 V HN 1.586 nan 8.190 nan 0.000 0.441 53 G N 0.423 109.223 108.800 -0.000 0.000 2.673 53 G HA2 0.644 4.623 3.960 0.031 0.000 0.292 53 G HA3 0.644 4.623 3.960 0.031 0.000 0.292 53 G C -1.891 173.041 174.900 0.053 0.000 1.450 53 G CA -0.302 44.818 45.100 0.034 0.000 0.837 53 G HN 1.213 nan 8.290 nan 0.000 0.505 54 E N 0.077 120.346 120.200 0.114 0.000 2.290 54 E HA 0.591 4.960 4.350 0.031 0.000 0.274 54 E C -0.819 175.908 176.600 0.211 0.000 0.889 54 E CA -0.878 55.608 56.400 0.144 0.000 0.760 54 E CB 1.944 31.747 29.700 0.173 0.000 1.206 54 E HN 0.655 nan 8.360 nan 0.000 0.419 55 I N -0.409 120.249 120.570 0.146 0.000 3.279 55 I HA 0.622 4.810 4.170 0.031 0.000 0.315 55 I C -2.919 173.203 176.117 0.009 0.000 1.187 55 I CA -3.021 58.356 61.300 0.128 0.000 0.953 55 I CB 0.215 38.336 38.000 0.202 0.000 1.279 55 I HN 0.306 nan 8.210 nan 0.000 0.465 56 P HA 0.173 nan 4.420 nan 0.000 0.266 56 P C 0.120 177.376 177.300 -0.072 0.000 1.193 56 P CA 0.446 63.454 63.100 -0.154 0.000 0.770 56 P CB 0.207 31.675 31.700 -0.387 0.000 0.836 57 G N 0.459 109.244 108.800 -0.024 0.000 2.547 57 G HA2 0.592 4.570 3.960 0.031 0.000 0.291 57 G HA3 0.592 4.570 3.960 0.031 0.000 0.291 57 G C -0.157 174.759 174.900 0.027 0.000 1.211 57 G CA -0.196 44.919 45.100 0.025 0.000 0.950 57 G HN 0.804 nan 8.290 nan 0.000 0.504 58 G N -0.936 107.915 108.800 0.085 0.000 2.379 58 G HA2 0.204 4.183 3.960 0.031 0.000 0.609 58 G HA3 0.204 4.183 3.960 0.031 0.000 0.609 58 G C 0.155 175.106 174.900 0.086 0.000 1.484 58 G CA 0.486 45.637 45.100 0.086 0.000 0.921 58 G HN 0.813 nan 8.290 nan 0.000 0.658 59 E N 0.660 120.915 120.200 0.092 0.000 2.106 59 E HA 0.005 4.374 4.350 0.031 0.000 0.192 59 E C 2.711 179.334 176.600 0.039 0.000 0.984 59 E CA 2.794 59.239 56.400 0.074 0.000 0.806 59 E CB -0.131 29.614 29.700 0.076 0.000 0.750 59 E HN 1.029 nan 8.360 nan 0.000 0.458 60 K N 0.880 121.304 120.400 0.039 0.000 2.032 60 K HA -0.096 4.242 4.320 0.031 0.000 0.209 60 K C 2.211 178.816 176.600 0.008 0.000 1.048 60 K CA 1.747 58.050 56.287 0.028 0.000 0.927 60 K CB -1.115 31.410 32.500 0.042 0.000 0.712 60 K HN 0.309 nan 8.250 nan 0.000 0.441 61 I N -0.176 120.408 120.570 0.023 0.000 2.252 61 I HA -0.199 3.990 4.170 0.031 0.000 0.245 61 I C 2.929 179.031 176.117 -0.025 0.000 1.102 61 I CA 1.195 62.502 61.300 0.012 0.000 1.385 61 I CB -0.123 37.901 38.000 0.040 0.000 1.064 61 I HN 0.353 nan 8.210 nan 0.000 0.414 62 R N 1.224 121.714 120.500 -0.017 0.000 2.083 62 R HA -0.253 4.105 4.340 0.031 0.000 0.237 62 R C 2.332 178.599 176.300 -0.055 0.000 1.137 62 R CA 1.826 57.902 56.100 -0.040 0.000 0.951 62 R CB -0.122 30.160 30.300 -0.030 0.000 0.851 62 R HN 0.052 nan 8.270 nan 0.000 0.434 63 K N 0.066 120.440 120.400 -0.043 0.000 2.002 63 K HA -0.065 4.274 4.320 0.031 0.000 0.209 63 K C 1.897 178.424 176.600 -0.123 0.000 1.048 63 K CA 2.369 58.624 56.287 -0.054 0.000 0.930 63 K CB -0.734 31.752 32.500 -0.023 0.000 0.714 63 K HN 0.175 nan 8.250 nan 0.000 0.438 64 T N 1.553 116.004 114.554 -0.173 0.000 2.737 64 T HA -0.144 4.225 4.350 0.031 0.000 0.269 64 T C 1.844 176.295 174.700 -0.415 0.000 1.040 64 T CA 1.576 63.442 62.100 -0.389 0.000 1.142 64 T CB -0.265 68.384 68.868 -0.367 0.000 0.861 64 T HN 0.115 nan 8.240 nan 0.000 0.456 65 L N 0.475 121.571 121.223 -0.212 0.000 2.083 65 L HA -0.106 4.252 4.340 0.031 0.000 0.209 65 L C 2.825 179.622 176.870 -0.122 0.000 1.083 65 L CA 1.437 56.188 54.840 -0.149 0.000 0.752 65 L CB -0.390 41.622 42.059 -0.079 0.000 0.899 65 L HN 0.329 nan 8.230 nan 0.000 0.433 66 E N -0.066 120.071 120.200 -0.104 0.000 2.072 66 E HA -0.244 4.125 4.350 0.031 0.000 0.191 66 E C 1.636 178.211 176.600 -0.042 0.000 0.985 66 E CA 1.371 57.735 56.400 -0.060 0.000 0.801 66 E CB 0.131 29.804 29.700 -0.044 0.000 0.750 66 E HN 0.424 nan 8.360 nan 0.000 0.452 67 D N 0.193 120.545 120.400 -0.080 0.000 2.149 67 D HA -0.160 4.499 4.640 0.031 0.000 0.198 67 D C 1.727 178.099 176.300 0.119 0.000 0.990 67 D CA 1.300 55.306 54.000 0.011 0.000 0.839 67 D CB -0.264 40.511 40.800 -0.042 0.000 0.948 67 D HN 0.290 nan 8.370 nan 0.000 0.460 68 A N 0.644 123.448 122.820 -0.026 0.000 2.067 68 A HA -0.087 4.251 4.320 0.031 0.000 0.219 68 A C 2.291 179.950 177.584 0.124 0.000 1.158 68 A CA 0.336 52.471 52.037 0.163 0.000 0.661 68 A CB -0.578 18.457 19.000 0.059 0.000 0.801 68 A HN 0.194 nan 8.150 nan 0.000 0.452 69 I N 0.492 121.096 120.570 0.056 0.000 2.121 69 I HA -0.290 3.899 4.170 0.031 0.000 0.243 69 I C -0.427 175.724 176.117 0.056 0.000 1.047 69 I CA 2.140 63.466 61.300 0.043 0.000 1.308 69 I CB -1.543 36.468 38.000 0.019 0.000 1.015 69 I HN 0.253 nan 8.210 nan 0.000 0.410 70 P HA -0.147 nan 4.420 nan 0.000 0.218 70 P C 1.752 179.088 177.300 0.060 0.000 1.148 70 P CA 1.542 64.676 63.100 0.057 0.000 0.822 70 P CB -0.172 31.563 31.700 0.058 0.000 0.784 71 L N -2.032 119.243 121.223 0.087 0.000 2.552 71 L HA -0.019 4.339 4.340 0.031 0.000 0.227 71 L C 2.018 178.931 176.870 0.071 0.000 1.146 71 L CA 0.509 55.397 54.840 0.079 0.000 0.858 71 L CB -0.465 41.661 42.059 0.111 0.000 0.969 71 L HN -0.124 nan 8.230 nan 0.000 0.451 72 V N -1.926 118.029 119.914 0.067 0.000 2.743 72 V HA 0.073 4.212 4.120 0.031 0.000 0.237 72 V C 1.168 177.288 176.094 0.042 0.000 1.113 72 V CA -0.064 62.272 62.300 0.059 0.000 1.141 72 V CB 0.557 32.415 31.823 0.059 0.000 0.873 72 V HN -0.056 nan 8.190 nan 0.000 0.486 73 V N 1.871 121.805 119.914 0.033 0.000 2.788 73 V HA 0.392 4.531 4.120 0.031 0.000 0.307 73 V C 1.540 177.645 176.094 0.019 0.000 1.069 73 V CA 1.609 63.922 62.300 0.021 0.000 1.173 73 V CB -0.098 31.734 31.823 0.015 0.000 0.925 73 V HN 0.811 nan 8.190 nan 0.000 0.492 74 G N 3.277 112.084 108.800 0.012 0.000 2.195 74 G HA2 -0.192 3.787 3.960 0.031 0.000 0.246 74 G HA3 -0.192 3.787 3.960 0.031 0.000 0.246 74 G C 0.215 175.122 174.900 0.012 0.000 0.984 74 G CA -0.065 45.040 45.100 0.009 0.000 0.633 74 G HN 0.562 nan 8.290 nan 0.000 0.525 75 K N 1.844 122.256 120.400 0.020 0.000 2.118 75 K HA 0.517 4.855 4.320 0.031 0.000 0.267 75 K C 0.947 177.562 176.600 0.025 0.000 0.991 75 K CA 0.254 56.557 56.287 0.027 0.000 0.916 75 K CB 1.331 33.856 32.500 0.042 0.000 1.041 75 K HN 0.467 nan 8.250 nan 0.000 0.455 76 T N -1.250 113.319 114.554 0.026 0.000 2.828 76 T HA 0.183 4.551 4.350 0.031 0.000 0.290 76 T C 1.809 176.536 174.700 0.046 0.000 1.019 76 T CA -0.657 61.453 62.100 0.017 0.000 1.031 76 T CB 0.427 69.305 68.868 0.017 0.000 1.001 76 T HN 0.455 nan 8.240 nan 0.000 0.531 77 L N 1.060 122.300 121.223 0.028 0.000 2.127 77 L HA 0.030 4.389 4.340 0.031 0.000 0.211 77 L C 2.985 179.966 176.870 0.185 0.000 1.089 77 L CA 1.557 56.437 54.840 0.066 0.000 0.757 77 L CB -1.252 40.814 42.059 0.011 0.000 0.899 77 L HN 0.997 nan 8.230 nan 0.000 0.434 78 G N -0.302 108.594 108.800 0.160 0.000 2.498 78 G HA2 -0.192 3.787 3.960 0.031 0.000 0.219 78 G HA3 -0.192 3.787 3.960 0.031 0.000 0.219 78 G C 1.304 176.308 174.900 0.173 0.000 1.119 78 G CA 0.244 45.462 45.100 0.196 0.000 0.766 78 G HN 0.471 nan 8.290 nan 0.000 0.552 79 E N -0.299 119.986 120.200 0.142 0.000 2.489 79 E HA 0.027 4.396 4.350 0.031 0.000 0.193 79 E C 1.677 178.320 176.600 0.072 0.000 1.057 79 E CA -0.189 56.256 56.400 0.075 0.000 0.866 79 E CB -0.133 29.600 29.700 0.055 0.000 0.916 79 E HN 0.817 nan 8.360 nan 0.000 0.500 80 Y N 1.544 121.861 120.300 0.028 0.000 2.181 80 Y HA -0.282 4.287 4.550 0.031 0.000 0.284 80 Y C 1.642 177.564 175.900 0.036 0.000 1.179 80 Y CA 1.411 59.530 58.100 0.032 0.000 1.179 80 Y CB -0.273 38.207 38.460 0.033 0.000 0.973 80 Y HN -0.149 nan 8.280 nan 0.000 0.519 81 K N 0.164 120.126 120.400 -0.731 0.000 2.167 81 K HA -0.072 4.267 4.320 0.031 0.000 0.203 81 K C 1.667 178.155 176.600 -0.188 0.000 1.052 81 K CA 1.055 57.040 56.287 -0.503 0.000 0.956 81 K CB -0.229 31.963 32.500 -0.515 0.000 0.735 81 K HN 0.298 nan 8.250 nan 0.000 0.451 82 N N 1.178 119.793 118.700 -0.142 0.000 2.120 82 N HA -0.123 4.636 4.740 0.031 0.000 0.188 82 N C 1.945 177.444 175.510 -0.017 0.000 1.024 82 N CA 0.924 53.938 53.050 -0.060 0.000 0.852 82 N CB -0.492 37.971 38.487 -0.040 0.000 1.003 82 N HN -0.071 nan 8.380 nan 0.000 0.424 83 V N 1.943 121.861 119.914 0.007 0.000 2.255 83 V HA -0.215 3.923 4.120 0.031 0.000 0.247 83 V C 2.395 178.525 176.094 0.060 0.000 1.051 83 V CA 1.355 63.683 62.300 0.048 0.000 1.018 83 V CB -0.662 31.210 31.823 0.081 0.000 0.641 83 V HN 0.239 nan 8.190 nan 0.000 0.445 84 L N -0.392 120.867 121.223 0.060 0.000 2.081 84 L HA -0.237 4.122 4.340 0.031 0.000 0.212 84 L C 2.554 179.464 176.870 0.065 0.000 1.080 84 L CA 2.136 57.022 54.840 0.078 0.000 0.754 84 L CB -1.152 40.958 42.059 0.085 0.000 0.893 84 L HN 0.363 nan 8.230 nan 0.000 0.433 85 T N 0.016 114.588 114.554 0.030 0.000 2.812 85 T HA -0.131 4.237 4.350 0.031 0.000 0.264 85 T C 1.810 176.525 174.700 0.024 0.000 1.042 85 T CA 1.206 63.320 62.100 0.024 0.000 1.140 85 T CB -0.193 68.673 68.868 -0.003 0.000 0.870 85 T HN 0.170 nan 8.240 nan 0.000 0.445 86 L N 1.565 122.799 121.223 0.018 0.000 2.017 86 L HA -0.033 4.326 4.340 0.031 0.000 0.208 86 L C 2.378 179.256 176.870 0.013 0.000 1.073 86 L CA 1.548 56.389 54.840 0.002 0.000 0.745 86 L CB -0.933 41.130 42.059 0.005 0.000 0.894 86 L HN 0.049 nan 8.230 nan 0.000 0.432 87 V N 0.397 120.361 119.914 0.083 0.000 2.252 87 V HA -0.363 3.776 4.120 0.031 0.000 0.249 87 V C 2.855 179.073 176.094 0.207 0.000 1.056 87 V CA 2.420 64.837 62.300 0.196 0.000 1.022 87 V CB -0.776 31.184 31.823 0.228 0.000 0.641 87 V HN 0.596 nan 8.190 nan 0.000 0.445 88 R N -0.032 120.552 120.500 0.140 0.000 2.091 88 R HA -0.186 4.172 4.340 0.031 0.000 0.238 88 R C 2.167 178.511 176.300 0.074 0.000 1.136 88 R CA 1.999 58.174 56.100 0.125 0.000 0.959 88 R CB -0.243 30.110 30.300 0.089 0.000 0.856 88 R HN 0.559 nan 8.270 nan 0.000 0.437 89 N N -0.388 118.324 118.700 0.019 0.000 2.171 89 N HA -0.087 4.672 4.740 0.031 0.000 0.184 89 N C 1.619 177.069 175.510 -0.100 0.000 1.021 89 N CA 1.817 54.853 53.050 -0.024 0.000 0.854 89 N CB -0.589 37.880 38.487 -0.029 0.000 0.994 89 N HN 0.201 nan 8.380 nan 0.000 0.426 90 T N 0.611 115.041 114.554 -0.206 0.000 2.665 90 T HA -0.114 4.255 4.350 0.031 0.000 0.268 90 T C 1.039 175.363 174.700 -0.627 0.000 1.035 90 T CA 1.221 63.016 62.100 -0.509 0.000 1.151 90 T CB -0.308 68.071 68.868 -0.815 0.000 0.862 90 T HN 0.200 nan 8.240 nan 0.000 0.438 91 F N 0.660 120.625 119.950 0.024 0.000 2.639 91 F HA 0.591 5.136 4.527 0.030 0.000 0.300 91 F C 1.914 177.728 175.800 0.024 0.000 1.109 91 F CA -0.783 57.233 58.000 0.026 0.000 1.335 91 F CB -0.795 38.224 39.000 0.033 0.000 1.014 91 F HN 0.076 nan 8.300 nan 0.000 0.537 92 A N 1.297 124.181 122.820 0.106 0.000 1.884 92 A HA -0.353 3.986 4.320 0.031 0.000 0.219 92 A C 1.975 179.605 177.584 0.075 0.000 1.197 92 A CA 2.568 54.653 52.037 0.080 0.000 0.637 92 A CB -1.140 17.883 19.000 0.038 0.000 0.827 92 A HN 0.512 nan 8.150 nan 0.000 0.450 93 D N -0.819 119.618 120.400 0.062 0.000 2.254 93 D HA -0.235 4.423 4.640 0.031 0.000 0.201 93 D C 1.667 178.006 176.300 0.064 0.000 0.998 93 D CA 1.647 55.680 54.000 0.054 0.000 0.885 93 D CB -0.370 40.459 40.800 0.047 0.000 0.915 93 D HN 0.433 nan 8.370 nan 0.000 0.460 94 R N -0.133 120.423 120.500 0.094 0.000 2.193 94 R HA -0.016 4.342 4.340 0.031 0.000 0.229 94 R C 0.355 176.693 176.300 0.064 0.000 1.110 94 R CA 1.162 57.315 56.100 0.089 0.000 0.988 94 R CB -0.001 30.373 30.300 0.123 0.000 0.871 94 R HN 0.219 nan 8.270 nan 0.000 0.458 95 D N -1.051 119.381 120.400 0.053 0.000 2.525 95 D HA 0.186 4.845 4.640 0.031 0.000 0.229 95 D C 0.638 176.946 176.300 0.014 0.000 1.202 95 D CA 0.148 54.165 54.000 0.029 0.000 0.828 95 D CB 0.654 41.462 40.800 0.013 0.000 1.008 95 D HN 0.145 nan 8.370 nan 0.000 0.493 96 A N 0.300 123.132 122.820 0.020 0.000 2.070 96 A HA 0.014 4.353 4.320 0.031 0.000 0.220 96 A C 2.187 179.773 177.584 0.002 0.000 1.159 96 A CA 1.520 53.565 52.037 0.013 0.000 0.656 96 A CB -0.460 18.550 19.000 0.017 0.000 0.800 96 A HN 0.330 nan 8.150 nan 0.000 0.453 97 G N -1.605 107.195 108.800 0.000 0.000 2.712 97 G HA2 0.409 4.388 3.960 0.031 0.000 0.212 97 G HA3 0.409 4.388 3.960 0.031 0.000 0.212 97 G C 1.073 175.958 174.900 -0.026 0.000 1.142 97 G CA 0.621 45.715 45.100 -0.010 0.000 0.789 97 G HN 1.558 nan 8.290 nan 0.000 0.535 98 G N -0.032 108.750 108.800 -0.031 0.000 2.598 98 G HA2 -0.309 3.670 3.960 0.031 0.000 0.244 98 G HA3 -0.309 3.670 3.960 0.031 0.000 0.244 98 G C 0.911 175.762 174.900 -0.082 0.000 1.302 98 G CA 0.306 45.371 45.100 -0.058 0.000 0.903 98 G HN 0.355 nan 8.290 nan 0.000 0.575 99 R N 0.902 121.327 120.500 -0.125 0.000 2.096 99 R HA 0.189 4.547 4.340 0.031 0.000 0.235 99 R C 1.795 177.997 176.300 -0.164 0.000 1.127 99 R CA 2.405 58.399 56.100 -0.177 0.000 0.968 99 R CB -0.913 29.249 30.300 -0.229 0.000 0.861 99 R HN 2.525 nan 8.270 nan 0.000 0.440 100 G N -0.535 108.189 108.800 -0.126 0.000 2.828 100 G HA2 -0.255 3.724 3.960 0.031 0.000 0.463 100 G HA3 -0.255 3.724 3.960 0.031 0.000 0.463 100 G C 0.139 174.961 174.900 -0.131 0.000 1.394 100 G CA -0.250 44.776 45.100 -0.123 0.000 0.862 100 G HN 0.241 nan 8.290 nan 0.000 0.540 101 L N 0.487 121.652 121.223 -0.097 0.000 2.592 101 L HA 0.183 4.542 4.340 0.031 0.000 0.227 101 L C 1.470 178.311 176.870 -0.049 0.000 1.127 101 L CA 0.052 54.889 54.840 -0.005 0.000 0.884 101 L CB -0.227 41.916 42.059 0.141 0.000 1.065 101 L HN 0.442 nan 8.230 nan 0.000 0.457 102 Q N 0.200 119.774 119.800 -0.376 0.000 2.317 102 Q HA 0.075 4.434 4.340 0.031 0.000 0.229 102 Q C 1.488 177.238 176.000 -0.415 0.000 0.984 102 Q CA 0.426 55.815 55.803 -0.689 0.000 0.911 102 Q CB 1.418 29.388 28.738 -1.280 0.000 1.217 102 Q HN 0.219 nan 8.270 nan 0.000 0.501 103 T N -1.945 112.473 114.554 -0.227 0.000 2.977 103 T HA -0.077 4.292 4.350 0.031 0.000 0.271 103 T C 0.749 175.515 174.700 0.111 0.000 1.105 103 T CA 0.908 63.038 62.100 0.050 0.000 1.116 103 T CB -0.362 68.644 68.868 0.231 0.000 0.878 103 T HN 0.426 nan 8.240 nan 0.000 0.509 104 F N -0.354 119.594 119.950 -0.004 0.000 2.541 104 F HA 0.707 5.253 4.527 0.032 0.000 0.331 104 F C -0.292 175.456 175.800 -0.088 0.000 1.057 104 F CA -2.114 55.884 58.000 -0.003 0.000 0.975 104 F CB 0.795 39.802 39.000 0.011 0.000 1.246 104 F HN -0.239 nan 8.300 nan 0.000 0.484 105 D N 2.064 122.504 120.400 0.068 0.000 2.317 105 D HA 0.189 4.847 4.640 0.031 0.000 0.252 105 D C 0.546 176.933 176.300 0.145 0.000 1.174 105 D CA -0.005 53.956 54.000 -0.065 0.000 0.866 105 D CB 1.253 41.890 40.800 -0.271 0.000 1.127 105 D HN 0.720 nan 8.370 nan 0.000 0.467 106 L N 3.355 124.584 121.223 0.010 0.000 2.627 106 L HA 0.127 4.486 4.340 0.031 0.000 0.233 106 L C 1.472 178.404 176.870 0.103 0.000 1.144 106 L CA 0.048 54.928 54.840 0.066 0.000 0.892 106 L CB -0.092 41.949 42.059 -0.029 0.000 1.039 106 L HN 0.099 nan 8.230 nan 0.000 0.442 107 R N -0.788 119.784 120.500 0.120 0.000 2.707 107 R HA 0.158 4.517 4.340 0.031 0.000 0.270 107 R C 0.845 177.287 176.300 0.237 0.000 1.083 107 R CA 0.270 56.419 56.100 0.082 0.000 1.182 107 R CB 0.796 31.047 30.300 -0.081 0.000 1.084 107 R HN -0.070 nan 8.270 nan 0.000 0.528 108 T N -0.930 113.714 114.554 0.151 0.000 3.272 108 T HA -0.016 4.352 4.350 0.031 0.000 0.247 108 T C 1.629 176.412 174.700 0.138 0.000 0.990 108 T CA 0.393 62.605 62.100 0.186 0.000 1.213 108 T CB 0.018 68.950 68.868 0.105 0.000 1.124 108 T HN 0.529 nan 8.240 nan 0.000 0.401 109 T N 2.815 117.420 114.554 0.085 0.000 2.720 109 T HA -0.066 4.303 4.350 0.031 0.000 0.268 109 T C 1.901 176.646 174.700 0.074 0.000 1.037 109 T CA 1.026 63.180 62.100 0.090 0.000 1.144 109 T CB -0.373 68.573 68.868 0.131 0.000 0.864 109 T HN 0.081 nan 8.240 nan 0.000 0.444 110 I N 0.899 121.471 120.570 0.003 0.000 2.226 110 I HA -0.146 4.043 4.170 0.031 0.000 0.245 110 I C 2.056 178.175 176.117 0.005 0.000 1.100 110 I CA 1.451 62.729 61.300 -0.037 0.000 1.374 110 I CB -0.415 37.509 38.000 -0.127 0.000 1.057 110 I HN 0.371 nan 8.210 nan 0.000 0.413 111 H N -1.419 117.730 119.070 0.133 0.000 2.357 111 H HA -0.098 4.477 4.556 0.032 0.000 0.301 111 H C 2.291 177.689 175.328 0.117 0.000 1.082 111 H CA 1.686 57.827 56.048 0.154 0.000 1.342 111 H CB -0.314 29.538 29.762 0.150 0.000 1.389 111 H HN 0.170 nan 8.280 nan 0.000 0.511 112 V N 0.329 120.359 119.914 0.194 0.000 2.287 112 V HA -0.268 3.871 4.120 0.031 0.000 0.248 112 V C 2.388 178.547 176.094 0.108 0.000 1.053 112 V CA 1.674 64.036 62.300 0.104 0.000 1.027 112 V CB -0.545 31.290 31.823 0.020 0.000 0.646 112 V HN 0.274 nan 8.190 nan 0.000 0.447 113 V N -0.038 119.947 119.914 0.119 0.000 2.332 113 V HA -0.294 3.845 4.120 0.031 0.000 0.248 113 V C 2.570 178.742 176.094 0.129 0.000 1.055 113 V CA 2.653 65.026 62.300 0.123 0.000 1.038 113 V CB -1.110 30.785 31.823 0.120 0.000 0.651 113 V HN 0.652 nan 8.190 nan 0.000 0.450 114 T N 0.377 115.018 114.554 0.146 0.000 2.684 114 T HA -0.175 4.193 4.350 0.031 0.000 0.267 114 T C 1.946 176.729 174.700 0.139 0.000 1.036 114 T CA 1.684 63.875 62.100 0.152 0.000 1.148 114 T CB -0.847 68.134 68.868 0.189 0.000 0.863 114 T HN 0.626 nan 8.240 nan 0.000 0.436 115 G N 1.411 110.302 108.800 0.151 0.000 2.476 115 G HA2 -0.206 3.773 3.960 0.031 0.000 0.218 115 G HA3 -0.206 3.773 3.960 0.031 0.000 0.218 115 G C 1.539 176.489 174.900 0.082 0.000 1.164 115 G CA 0.889 46.059 45.100 0.117 0.000 0.768 115 G HN 0.520 nan 8.290 nan 0.000 0.560 116 I N 0.333 120.953 120.570 0.084 0.000 2.252 116 I HA -0.120 4.069 4.170 0.031 0.000 0.245 116 I C 2.636 178.805 176.117 0.087 0.000 1.102 116 I CA 1.378 62.725 61.300 0.077 0.000 1.385 116 I CB -0.281 37.772 38.000 0.087 0.000 1.064 116 I HN 0.301 nan 8.210 nan 0.000 0.414 117 E N 1.419 121.683 120.200 0.108 0.000 2.049 117 E HA -0.302 4.066 4.350 0.031 0.000 0.198 117 E C 2.298 178.938 176.600 0.067 0.000 1.007 117 E CA 1.647 58.119 56.400 0.121 0.000 0.809 117 E CB -0.078 29.703 29.700 0.135 0.000 0.749 117 E HN 0.481 nan 8.360 nan 0.000 0.450 118 A N 1.284 124.137 122.820 0.054 0.000 1.873 118 A HA -0.210 4.129 4.320 0.031 0.000 0.218 118 A C 2.441 180.020 177.584 -0.009 0.000 1.193 118 A CA 2.432 54.480 52.037 0.017 0.000 0.629 118 A CB -1.044 17.974 19.000 0.030 0.000 0.826 118 A HN 0.456 nan 8.150 nan 0.000 0.447 119 A N -1.246 121.578 122.820 0.006 0.000 1.877 119 A HA -0.131 4.207 4.320 0.031 0.000 0.216 119 A C 2.189 179.758 177.584 -0.025 0.000 1.186 119 A CA 2.111 54.142 52.037 -0.009 0.000 0.620 119 A CB -0.488 18.514 19.000 0.003 0.000 0.822 119 A HN 0.436 nan 8.150 nan 0.000 0.443 120 M N -0.480 119.112 119.600 -0.014 0.000 2.117 120 M HA -0.039 4.460 4.480 0.031 0.000 0.262 120 M C 2.178 178.376 176.300 -0.170 0.000 1.065 120 M CA 1.194 56.466 55.300 -0.047 0.000 1.114 120 M CB -1.422 31.194 32.600 0.027 0.000 1.361 120 M HN 0.398 nan 8.290 nan 0.000 0.408 121 L N -0.236 120.880 121.223 -0.179 0.000 2.046 121 L HA -0.251 4.107 4.340 0.031 0.000 0.208 121 L C 2.314 179.077 176.870 -0.178 0.000 1.077 121 L CA 1.317 56.015 54.840 -0.237 0.000 0.747 121 L CB -0.723 41.250 42.059 -0.143 0.000 0.896 121 L HN 0.269 nan 8.230 nan 0.000 0.432 122 D N 0.331 120.656 120.400 -0.126 0.000 2.104 122 D HA -0.198 4.461 4.640 0.031 0.000 0.194 122 D C 2.300 178.546 176.300 -0.091 0.000 0.994 122 D CA 1.446 55.379 54.000 -0.112 0.000 0.830 122 D CB -0.039 40.713 40.800 -0.081 0.000 0.959 122 D HN 0.203 nan 8.370 nan 0.000 0.452 123 L N -0.232 120.952 121.223 -0.065 0.000 2.027 123 L HA -0.155 4.203 4.340 0.031 0.000 0.206 123 L C 2.622 179.488 176.870 -0.006 0.000 1.074 123 L CA 0.594 55.424 54.840 -0.017 0.000 0.745 123 L CB -0.483 41.576 42.059 -0.001 0.000 0.898 123 L HN 0.153 nan 8.230 nan 0.000 0.433 124 L N 0.375 121.551 121.223 -0.079 0.000 2.012 124 L HA -0.134 4.224 4.340 0.031 0.000 0.210 124 L C 2.358 179.210 176.870 -0.030 0.000 1.073 124 L CA 2.216 57.018 54.840 -0.064 0.000 0.748 124 L CB -1.076 40.830 42.059 -0.255 0.000 0.891 124 L HN 0.171 nan 8.230 nan 0.000 0.431 125 G N -1.606 107.139 108.800 -0.091 0.000 2.442 125 G HA2 -0.283 3.696 3.960 0.031 0.000 0.219 125 G HA3 -0.283 3.696 3.960 0.031 0.000 0.219 125 G C 1.443 176.303 174.900 -0.067 0.000 1.141 125 G CA 0.848 45.894 45.100 -0.089 0.000 0.763 125 G HN 0.575 nan 8.290 nan 0.000 0.554 126 Q N -0.855 118.906 119.800 -0.065 0.000 2.119 126 Q HA -0.100 4.258 4.340 0.031 0.000 0.201 126 Q C 2.304 178.314 176.000 0.017 0.000 0.972 126 Q CA 1.315 57.054 55.803 -0.108 0.000 0.847 126 Q CB -0.210 28.353 28.738 -0.292 0.000 0.903 126 Q HN 0.673 nan 8.270 nan 0.000 0.433 127 H N 0.836 119.920 119.070 0.023 0.000 2.326 127 H HA -0.013 4.562 4.556 0.031 0.000 0.301 127 H C 1.508 176.864 175.328 0.047 0.000 1.081 127 H CA 1.330 57.429 56.048 0.085 0.000 1.334 127 H CB -0.094 29.710 29.762 0.071 0.000 1.385 127 H HN 0.114 nan 8.280 nan 0.000 0.504 128 L N -0.469 120.655 121.223 -0.165 0.000 2.599 128 L HA 0.142 4.500 4.340 0.031 0.000 0.230 128 L C 1.474 178.277 176.870 -0.111 0.000 1.141 128 L CA 0.517 55.241 54.840 -0.192 0.000 0.877 128 L CB -0.230 41.768 42.059 -0.101 0.000 1.009 128 L HN 0.626 nan 8.230 nan 0.000 0.447 129 G N 1.173 109.924 108.800 -0.081 0.000 2.198 129 G HA2 -0.250 3.729 3.960 0.031 0.000 0.260 129 G HA3 -0.250 3.729 3.960 0.031 0.000 0.260 129 G C 0.147 175.020 174.900 -0.045 0.000 1.025 129 G CA 0.456 45.523 45.100 -0.055 0.000 0.769 129 G HN 0.342 nan 8.290 nan 0.000 0.507 130 V N -2.892 116.992 119.914 -0.050 0.000 3.001 130 V HA 0.880 5.019 4.120 0.031 0.000 0.314 130 V C 0.196 176.262 176.094 -0.048 0.000 1.099 130 V CA -1.069 61.208 62.300 -0.038 0.000 0.989 130 V CB 1.857 33.661 31.823 -0.032 0.000 1.040 130 V HN 0.659 nan 8.190 nan 0.000 0.434 131 N N 1.764 120.451 118.700 -0.021 0.000 2.399 131 N HA 0.183 4.941 4.740 0.031 0.000 0.250 131 N C 0.840 176.284 175.510 -0.110 0.000 1.272 131 N CA 0.128 53.159 53.050 -0.033 0.000 0.928 131 N CB 0.939 39.513 38.487 0.144 0.000 1.158 131 N HN 0.446 nan 8.380 nan 0.000 0.463 132 V N 0.151 119.856 119.914 -0.347 0.000 2.407 132 V HA -0.225 3.914 4.120 0.031 0.000 0.248 132 V C 2.457 178.519 176.094 -0.054 0.000 1.055 132 V CA 2.333 64.458 62.300 -0.292 0.000 1.049 132 V CB -1.504 30.045 31.823 -0.458 0.000 0.662 132 V HN 0.873 nan 8.190 nan 0.000 0.455 133 A N -0.252 122.676 122.820 0.181 0.000 1.948 133 A HA -0.254 4.085 4.320 0.031 0.000 0.220 133 A C 2.390 180.010 177.584 0.060 0.000 1.177 133 A CA 2.385 54.530 52.037 0.181 0.000 0.636 133 A CB -0.688 18.442 19.000 0.217 0.000 0.815 133 A HN 0.528 nan 8.150 nan 0.000 0.449 134 S N -0.737 114.987 115.700 0.041 0.000 2.555 134 S HA 0.110 4.598 4.470 0.031 0.000 0.230 134 S C 1.279 175.878 174.600 -0.001 0.000 0.978 134 S CA 0.807 59.012 58.200 0.009 0.000 0.934 134 S CB -0.212 62.989 63.200 0.002 0.000 0.766 134 S HN 0.527 nan 8.310 nan 0.000 0.533 135 L N 0.341 121.560 121.223 -0.006 0.000 2.616 135 L HA 0.354 4.713 4.340 0.031 0.000 0.229 135 L C 0.020 176.904 176.870 0.023 0.000 1.110 135 L CA 0.138 54.978 54.840 -0.001 0.000 0.884 135 L CB 0.061 42.099 42.059 -0.034 0.000 1.115 135 L HN 0.157 nan 8.230 nan 0.000 0.481 136 L N -0.992 120.240 121.223 0.015 0.000 2.344 136 L HA 0.566 4.925 4.340 0.031 0.000 0.272 136 L C 1.464 178.327 176.870 -0.010 0.000 1.035 136 L CA -0.225 54.624 54.840 0.015 0.000 0.807 136 L CB 1.251 43.315 42.059 0.008 0.000 1.237 136 L HN 0.160 nan 8.230 nan 0.000 0.442 137 G N 1.356 110.146 108.800 -0.016 0.000 2.702 137 G HA2 -0.352 3.626 3.960 0.031 0.000 0.342 137 G HA3 -0.352 3.626 3.960 0.031 0.000 0.342 137 G C 0.407 175.288 174.900 -0.032 0.000 1.258 137 G CA 0.791 45.868 45.100 -0.040 0.000 0.990 137 G HN 0.765 nan 8.290 nan 0.000 0.548 138 D N 2.808 123.179 120.400 -0.049 0.000 2.424 138 D HA 0.455 5.114 4.640 0.031 0.000 0.220 138 D C 1.275 177.554 176.300 -0.035 0.000 1.150 138 D CA 1.490 55.468 54.000 -0.037 0.000 0.831 138 D CB 0.150 40.927 40.800 -0.038 0.000 0.981 138 D HN 1.424 nan 8.370 nan 0.000 0.500 139 G N 1.338 110.118 108.800 -0.034 0.000 2.582 139 G HA2 -0.227 3.751 3.960 0.031 0.000 0.222 139 G HA3 -0.227 3.751 3.960 0.031 0.000 0.222 139 G C -0.454 174.424 174.900 -0.036 0.000 1.311 139 G CA -0.897 44.188 45.100 -0.025 0.000 0.915 139 G HN 0.231 nan 8.290 nan 0.000 0.528 140 Q N 0.112 119.899 119.800 -0.023 0.000 2.271 140 Q HA 0.306 4.664 4.340 0.031 0.000 0.273 140 Q C 1.255 177.226 176.000 -0.048 0.000 1.051 140 Q CA 0.169 55.956 55.803 -0.027 0.000 0.901 140 Q CB 0.426 29.158 28.738 -0.010 0.000 1.174 140 Q HN 0.509 nan 8.270 nan 0.000 0.385 141 Q N 3.123 122.882 119.800 -0.068 0.000 2.373 141 Q HA 0.108 4.467 4.340 0.031 0.000 0.210 141 Q C 0.013 175.972 176.000 -0.070 0.000 0.913 141 Q CA 0.802 56.554 55.803 -0.085 0.000 0.911 141 Q CB 0.693 29.351 28.738 -0.133 0.000 1.040 141 Q HN 0.647 nan 8.270 nan 0.000 0.521 142 R N -0.928 119.537 120.500 -0.058 0.000 2.764 142 R HA 0.482 4.841 4.340 0.031 0.000 0.270 142 R C 0.231 176.503 176.300 -0.047 0.000 1.014 142 R CA -0.113 55.959 56.100 -0.047 0.000 0.904 142 R CB 0.499 30.775 30.300 -0.039 0.000 1.236 142 R HN -0.093 nan 8.270 nan 0.000 0.466 143 S N -1.416 114.257 115.700 -0.045 0.000 2.539 143 S HA 0.101 4.590 4.470 0.031 0.000 0.221 143 S C -0.216 174.344 174.600 -0.068 0.000 0.987 143 S CA -0.201 57.965 58.200 -0.057 0.000 0.929 143 S CB -0.247 62.923 63.200 -0.049 0.000 0.832 143 S HN 0.683 nan 8.310 nan 0.000 0.492 144 E N -0.148 120.022 120.200 -0.050 0.000 2.372 144 E HA 0.655 5.024 4.350 0.031 0.000 0.279 144 E C -1.776 174.818 176.600 -0.011 0.000 0.946 144 E CA -1.209 55.166 56.400 -0.043 0.000 0.769 144 E CB 1.927 31.605 29.700 -0.036 0.000 1.230 144 E HN -0.019 nan 8.360 nan 0.000 0.442 145 V N 1.188 121.109 119.914 0.011 0.000 2.540 145 V HA 0.354 4.493 4.120 0.031 0.000 0.302 145 V C -0.417 175.721 176.094 0.074 0.000 1.035 145 V CA -0.754 61.581 62.300 0.059 0.000 0.873 145 V CB 1.558 33.443 31.823 0.103 0.000 0.992 145 V HN 0.797 nan 8.190 nan 0.000 0.428 146 E N 4.759 125.001 120.200 0.071 0.000 2.197 146 E HA 0.571 4.940 4.350 0.031 0.000 0.281 146 E C -0.925 175.722 176.600 0.078 0.000 0.995 146 E CA -0.617 55.824 56.400 0.068 0.000 0.808 146 E CB 0.960 30.685 29.700 0.042 0.000 1.093 146 E HN 0.543 nan 8.360 nan 0.000 0.394 147 M N 3.772 123.444 119.600 0.120 0.000 2.724 147 M HA 0.367 4.866 4.480 0.031 0.000 0.310 147 M C -0.611 175.726 176.300 0.061 0.000 1.217 147 M CA -1.178 54.191 55.300 0.115 0.000 0.894 147 M CB 1.133 33.886 32.600 0.255 0.000 1.719 147 M HN 0.478 nan 8.290 nan 0.000 0.479 148 L N -0.411 120.713 121.223 -0.165 0.000 2.331 148 L HA 0.979 5.338 4.340 0.031 0.000 0.268 148 L C 0.330 176.587 176.870 -1.023 0.000 1.015 148 L CA -0.539 54.022 54.840 -0.465 0.000 0.807 148 L CB 0.396 42.218 42.059 -0.395 0.000 1.293 148 L HN 0.721 nan 8.230 nan 0.000 0.451 149 G N -0.027 107.862 108.800 -1.518 0.000 2.393 149 G HA2 0.288 4.267 3.960 0.031 0.000 0.311 149 G HA3 0.288 4.267 3.960 0.031 0.000 0.311 149 G C -1.136 173.500 174.900 -0.439 0.000 1.067 149 G CA -0.154 44.043 45.100 -1.505 0.000 1.000 149 G HN 0.531 nan 8.290 nan 0.000 0.422 150 Y N 4.558 124.630 120.300 -0.379 0.000 2.613 150 Y HA 0.329 4.898 4.550 0.032 0.000 0.354 150 Y C 0.484 176.512 175.900 0.214 0.000 1.063 150 Y CA -1.288 56.761 58.100 -0.085 0.000 1.384 150 Y CB -0.022 38.433 38.460 -0.008 0.000 1.199 150 Y HN 0.301 nan 8.280 nan 0.000 0.517 151 L N 5.485 126.942 121.223 0.389 0.000 2.379 151 L HA 0.504 4.862 4.340 0.031 0.000 0.269 151 L C -0.694 176.318 176.870 0.235 0.000 1.084 151 L CA -0.475 54.599 54.840 0.389 0.000 0.802 151 L CB 0.990 43.102 42.059 0.089 0.000 1.175 151 L HN 0.348 nan 8.230 nan 0.000 0.448 152 F N -0.365 119.705 119.950 0.200 0.000 2.643 152 F HA 0.449 4.995 4.527 0.032 0.000 0.314 152 F C -0.409 175.317 175.800 -0.123 0.000 1.096 152 F CA -0.611 57.353 58.000 -0.059 0.000 0.953 152 F CB 1.711 40.559 39.000 -0.253 0.000 1.345 152 F HN 0.086 nan 8.300 nan 0.000 0.468 153 F N 1.825 121.905 119.950 0.217 0.000 2.456 153 F HA 0.446 4.992 4.527 0.030 0.000 0.358 153 F C 0.088 175.918 175.800 0.051 0.000 1.095 153 F CA -0.592 57.482 58.000 0.122 0.000 1.216 153 F CB 0.689 39.734 39.000 0.075 0.000 1.125 153 F HN -0.097 nan 8.300 nan 0.000 0.549 154 V N 3.772 123.801 119.914 0.192 0.000 2.370 154 V HA 0.519 4.658 4.120 0.031 0.000 0.283 154 V C 0.654 176.734 176.094 -0.022 0.000 1.023 154 V CA -0.918 61.382 62.300 -0.001 0.000 0.857 154 V CB 0.874 32.699 31.823 0.002 0.000 0.985 154 V HN 0.917 nan 8.190 nan 0.000 0.443 155 G N 2.703 111.432 108.800 -0.117 0.000 2.634 155 G HA2 0.102 4.080 3.960 0.031 0.000 0.255 155 G HA3 0.102 4.080 3.960 0.031 0.000 0.255 155 G C 0.050 174.856 174.900 -0.157 0.000 1.205 155 G CA -0.536 44.490 45.100 -0.123 0.000 0.884 155 G HN 0.781 nan 8.290 nan 0.000 0.549 156 N N 0.006 118.634 118.700 -0.119 0.000 2.448 156 N HA 0.033 4.792 4.740 0.031 0.000 0.250 156 N C 1.944 177.364 175.510 -0.151 0.000 1.136 156 N CA -0.460 52.523 53.050 -0.111 0.000 0.953 156 N CB 0.295 38.747 38.487 -0.059 0.000 1.251 156 N HN 0.612 nan 8.380 nan 0.000 0.502 157 R N 3.064 123.429 120.500 -0.225 0.000 2.211 157 R HA -0.163 4.196 4.340 0.031 0.000 0.240 157 R C 0.665 176.927 176.300 -0.063 0.000 1.144 157 R CA 1.220 57.176 56.100 -0.240 0.000 0.992 157 R CB -0.169 29.969 30.300 -0.270 0.000 0.869 157 R HN 0.471 nan 8.270 nan 0.000 0.462 158 K N 0.462 120.825 120.400 -0.061 0.000 2.459 158 K HA 0.135 4.473 4.320 0.031 0.000 0.193 158 K C 1.581 178.156 176.600 -0.042 0.000 1.030 158 K CA 0.620 56.882 56.287 -0.042 0.000 1.026 158 K CB 0.397 32.876 32.500 -0.034 0.000 0.809 158 K HN 0.275 nan 8.250 nan 0.000 0.504 159 A N 1.580 124.374 122.820 -0.043 0.000 2.238 159 A HA -0.010 4.328 4.320 0.031 0.000 0.208 159 A C 0.922 178.484 177.584 -0.037 0.000 1.177 159 A CA 0.600 52.624 52.037 -0.023 0.000 0.804 159 A CB -0.241 18.753 19.000 -0.009 0.000 0.823 159 A HN 0.304 nan 8.150 nan 0.000 0.482 160 T N -5.004 109.489 114.554 -0.102 0.000 2.901 160 T HA 0.582 4.951 4.350 0.031 0.000 0.293 160 T C -2.759 171.755 174.700 -0.309 0.000 1.084 160 T CA -1.409 60.506 62.100 -0.309 0.000 1.008 160 T CB 2.155 70.858 68.868 -0.275 0.000 1.170 160 T HN -0.083 nan 8.240 nan 0.000 0.509 161 P HA 0.313 nan 4.420 nan 0.000 0.261 161 P C 0.233 177.379 177.300 -0.256 0.000 1.268 161 P CA -0.214 62.700 63.100 -0.311 0.000 0.833 161 P CB -0.023 31.500 31.700 -0.296 0.000 1.231 162 L N 2.301 123.336 121.223 -0.314 0.000 2.461 162 L HA 0.175 4.534 4.340 0.031 0.000 0.272 162 L C -1.399 175.302 176.870 -0.282 0.000 1.197 162 L CA -1.699 52.956 54.840 -0.308 0.000 0.836 162 L CB -0.262 41.547 42.059 -0.417 0.000 1.105 162 L HN -0.160 nan 8.230 nan 0.000 0.477 163 P HA 0.075 nan 4.420 nan 0.000 0.220 163 P C -0.907 176.157 177.300 -0.393 0.000 1.778 163 P CA -0.171 62.770 63.100 -0.265 0.000 0.912 163 P CB -0.436 31.174 31.700 -0.149 0.000 1.861 164 Y N 0.322 120.491 120.300 -0.219 0.000 2.511 164 Y HA 0.030 4.599 4.550 0.031 0.000 0.332 164 Y C 1.784 177.567 175.900 -0.195 0.000 1.177 164 Y CA 0.069 58.042 58.100 -0.212 0.000 1.422 164 Y CB 0.527 38.893 38.460 -0.156 0.000 1.271 164 Y HN 0.149 nan 8.280 nan 0.000 0.550 165 Q N 1.530 121.291 119.800 -0.065 0.000 2.526 165 Q HA 0.409 4.768 4.340 0.031 0.000 0.207 165 Q C -0.345 175.397 176.000 -0.430 0.000 1.078 165 Q CA -0.058 55.599 55.803 -0.243 0.000 1.041 165 Q CB 1.303 29.841 28.738 -0.333 0.000 1.228 165 Q HN 0.786 nan 8.270 nan 0.000 0.603 166 S N -1.056 114.265 115.700 -0.632 0.000 2.565 166 S HA 0.313 4.802 4.470 0.031 0.000 0.274 166 S C -1.348 172.958 174.600 -0.490 0.000 1.144 166 S CA -0.938 56.855 58.200 -0.680 0.000 0.849 166 S CB 1.271 64.316 63.200 -0.257 0.000 1.103 166 S HN 0.568 nan 8.310 nan 0.000 0.455 167 Q N 0.931 120.578 119.800 -0.255 0.000 3.180 167 Q HA 0.304 4.663 4.340 0.031 0.000 0.317 167 Q C -2.252 173.746 176.000 -0.003 0.000 0.824 167 Q CA -1.797 53.958 55.803 -0.080 0.000 0.926 167 Q CB 1.346 30.090 28.738 0.010 0.000 1.487 167 Q HN 0.554 nan 8.270 nan 0.000 0.389 168 P HA -0.167 nan 4.420 nan 0.000 0.219 168 P C 0.095 177.398 177.300 0.004 0.000 1.146 168 P CA 1.308 64.403 63.100 -0.008 0.000 0.808 168 P CB 0.364 32.050 31.700 -0.023 0.000 0.779 169 D N -1.278 119.124 120.400 0.003 0.000 2.402 169 D HA 0.034 4.693 4.640 0.031 0.000 0.216 169 D C 0.258 176.574 176.300 0.026 0.000 1.128 169 D CA -0.007 53.999 54.000 0.010 0.000 0.833 169 D CB 0.005 40.806 40.800 0.002 0.000 0.971 169 D HN 0.192 nan 8.370 nan 0.000 0.503 170 D N 1.095 121.522 120.400 0.045 0.000 2.389 170 D HA -0.023 4.636 4.640 0.031 0.000 0.247 170 D C 1.464 177.802 176.300 0.062 0.000 1.128 170 D CA 0.134 54.180 54.000 0.077 0.000 0.884 170 D CB 1.379 42.267 40.800 0.147 0.000 1.194 170 D HN -0.025 nan 8.370 nan 0.000 0.441 171 S N 2.209 117.943 115.700 0.057 0.000 2.423 171 S HA -0.136 4.353 4.470 0.031 0.000 0.231 171 S C 1.417 176.024 174.600 0.011 0.000 1.014 171 S CA -0.145 58.073 58.200 0.029 0.000 0.965 171 S CB -0.273 62.941 63.200 0.023 0.000 0.785 171 S HN 0.538 nan 8.310 nan 0.000 0.495 172 C N 3.480 122.791 119.300 0.018 0.000 2.442 172 C HA 0.322 4.801 4.460 0.031 0.000 0.362 172 C C 1.402 176.365 174.990 -0.045 0.000 1.242 172 C CA -0.837 58.130 59.018 -0.086 0.000 1.741 172 C CB -1.138 26.403 27.740 -0.332 0.000 2.378 172 C HN 0.424 nan 8.230 nan 0.000 0.549 173 D N 3.167 123.550 120.400 -0.028 0.000 2.149 173 D HA -0.194 4.465 4.640 0.031 0.000 0.194 173 D C 1.675 177.996 176.300 0.035 0.000 1.001 173 D CA 1.705 55.714 54.000 0.016 0.000 0.849 173 D CB -0.319 40.504 40.800 0.038 0.000 0.939 173 D HN 0.938 nan 8.370 nan 0.000 0.449 174 W N 1.096 122.302 121.300 -0.158 0.000 2.333 174 W HA -0.265 4.414 4.660 0.031 0.000 0.316 174 W C 2.016 178.525 176.519 -0.018 0.000 1.215 174 W CA 1.105 58.366 57.345 -0.141 0.000 1.278 174 W CB -0.769 28.552 29.460 -0.232 0.000 1.154 174 W HN 0.103 nan 8.180 nan 0.000 0.486 175 Y N 0.229 120.384 120.300 -0.241 0.000 2.193 175 Y HA -0.340 4.229 4.550 0.031 0.000 0.285 175 Y C 2.960 178.721 175.900 -0.232 0.000 1.166 175 Y CA 1.653 59.578 58.100 -0.290 0.000 1.181 175 Y CB -0.589 37.838 38.460 -0.056 0.000 0.976 175 Y HN 0.021 nan 8.280 nan 0.000 0.520 176 R N 0.787 121.307 120.500 0.033 0.000 2.052 176 R HA -0.115 4.243 4.340 0.031 0.000 0.226 176 R C 2.106 178.387 176.300 -0.032 0.000 1.145 176 R CA 1.106 57.234 56.100 0.047 0.000 0.952 176 R CB -0.447 29.877 30.300 0.039 0.000 0.847 176 R HN 0.302 nan 8.270 nan 0.000 0.431 177 L N 1.536 122.684 121.223 -0.125 0.000 2.275 177 L HA -0.088 4.271 4.340 0.031 0.000 0.215 177 L C 2.458 179.160 176.870 -0.280 0.000 1.119 177 L CA 1.056 55.816 54.840 -0.134 0.000 0.790 177 L CB -0.318 41.706 42.059 -0.059 0.000 0.919 177 L HN 0.322 nan 8.230 nan 0.000 0.443 178 R N -1.077 119.022 120.500 -0.669 0.000 2.328 178 R HA -0.124 4.235 4.340 0.031 0.000 0.207 178 R C 1.115 177.154 176.300 -0.436 0.000 1.056 178 R CA 1.111 56.709 56.100 -0.837 0.000 1.016 178 R CB -0.442 28.886 30.300 -1.620 0.000 0.872 178 R HN 0.477 nan 8.270 nan 0.000 0.471 179 H N 0.039 119.030 119.070 -0.132 0.000 2.755 179 H HA 0.274 4.849 4.556 0.031 0.000 0.273 179 H C -0.298 174.973 175.328 -0.095 0.000 1.055 179 H CA -0.238 55.752 56.048 -0.096 0.000 1.191 179 H CB 0.594 30.299 29.762 -0.094 0.000 1.536 179 H HN 0.220 nan 8.280 nan 0.000 0.529 180 E N 1.502 121.715 120.200 0.022 0.000 2.222 180 E HA 0.127 4.495 4.350 0.031 0.000 0.272 180 E C 0.120 176.719 176.600 -0.002 0.000 0.982 180 E CA -0.646 55.756 56.400 0.003 0.000 0.842 180 E CB 1.973 31.679 29.700 0.009 0.000 1.144 180 E HN 0.266 nan 8.360 nan 0.000 0.397 181 E N 0.807 121.001 120.200 -0.011 0.000 2.568 181 E HA 0.104 4.473 4.350 0.031 0.000 0.262 181 E C -1.101 175.529 176.600 0.050 0.000 0.961 181 E CA 0.193 56.596 56.400 0.005 0.000 0.945 181 E CB 0.308 30.006 29.700 -0.003 0.000 0.924 181 E HN 0.499 nan 8.360 nan 0.000 0.467 182 A N 6.406 129.282 122.820 0.093 0.000 2.872 182 A HA 0.274 4.613 4.320 0.031 0.000 0.305 182 A C -0.388 177.361 177.584 0.276 0.000 1.171 182 A CA -0.633 51.496 52.037 0.154 0.000 0.782 182 A CB 0.719 19.808 19.000 0.149 0.000 1.329 182 A HN 0.598 nan 8.150 nan 0.000 0.432 183 M N 1.313 121.057 119.600 0.240 0.000 2.416 183 M HA 0.172 4.670 4.480 0.031 0.000 0.337 183 M C 0.397 176.841 176.300 0.240 0.000 1.074 183 M CA 0.511 55.965 55.300 0.257 0.000 0.968 183 M CB -0.125 32.508 32.600 0.055 0.000 1.472 183 M HN 0.802 nan 8.290 nan 0.000 0.539 184 T N -3.321 111.400 114.554 0.279 0.000 2.906 184 T HA 0.547 4.916 4.350 0.031 0.000 0.295 184 T C -2.470 172.366 174.700 0.227 0.000 1.075 184 T CA -1.496 60.736 62.100 0.220 0.000 1.005 184 T CB 2.756 71.696 68.868 0.120 0.000 1.136 184 T HN -0.247 nan 8.240 nan 0.000 0.498 185 P HA -0.089 nan 4.420 nan 0.000 0.215 185 P C 0.993 178.340 177.300 0.079 0.000 1.157 185 P CA 1.201 64.379 63.100 0.130 0.000 0.874 185 P CB -0.016 31.749 31.700 0.109 0.000 0.790 186 D N -0.592 119.851 120.400 0.072 0.000 2.123 186 D HA -0.141 4.518 4.640 0.031 0.000 0.196 186 D C 2.037 178.371 176.300 0.055 0.000 0.992 186 D CA 1.713 55.743 54.000 0.050 0.000 0.833 186 D CB -0.837 39.988 40.800 0.043 0.000 0.954 186 D HN 0.088 nan 8.370 nan 0.000 0.455 187 A N 0.640 123.506 122.820 0.077 0.000 1.877 187 A HA -0.140 4.199 4.320 0.031 0.000 0.216 187 A C 2.560 180.189 177.584 0.075 0.000 1.186 187 A CA 1.343 53.429 52.037 0.083 0.000 0.620 187 A CB -0.815 18.251 19.000 0.110 0.000 0.822 187 A HN 0.147 nan 8.150 nan 0.000 0.443 188 V N -0.150 119.800 119.914 0.060 0.000 2.392 188 V HA -0.247 3.892 4.120 0.031 0.000 0.249 188 V C 2.559 178.649 176.094 -0.008 0.000 1.059 188 V CA 2.006 64.301 62.300 -0.009 0.000 1.051 188 V CB -0.822 30.921 31.823 -0.134 0.000 0.658 188 V HN 0.382 nan 8.190 nan 0.000 0.455 189 V N -0.310 119.609 119.914 0.008 0.000 2.343 189 V HA -0.228 3.911 4.120 0.031 0.000 0.247 189 V C 2.637 178.756 176.094 0.041 0.000 1.051 189 V CA 1.936 64.242 62.300 0.010 0.000 1.036 189 V CB -0.806 31.022 31.823 0.008 0.000 0.654 189 V HN 0.397 nan 8.190 nan 0.000 0.451 190 R N 0.127 120.659 120.500 0.054 0.000 2.105 190 R HA -0.091 4.267 4.340 0.031 0.000 0.239 190 R C 2.079 178.452 176.300 0.121 0.000 1.135 190 R CA 1.556 57.702 56.100 0.077 0.000 0.967 190 R CB -0.991 29.349 30.300 0.066 0.000 0.861 190 R HN 0.480 nan 8.270 nan 0.000 0.442 191 L N -0.680 120.621 121.223 0.130 0.000 2.017 191 L HA -0.170 4.189 4.340 0.031 0.000 0.208 191 L C 2.322 179.307 176.870 0.191 0.000 1.073 191 L CA 1.586 56.566 54.840 0.234 0.000 0.745 191 L CB -0.584 41.621 42.059 0.243 0.000 0.894 191 L HN 0.273 nan 8.230 nan 0.000 0.432 192 A N -0.355 122.469 122.820 0.006 0.000 1.933 192 A HA -0.223 4.115 4.320 0.031 0.000 0.218 192 A C 2.092 179.725 177.584 0.082 0.000 1.175 192 A CA 1.647 53.535 52.037 -0.247 0.000 0.628 192 A CB -0.418 18.149 19.000 -0.722 0.000 0.814 192 A HN 0.477 nan 8.150 nan 0.000 0.444 193 E N -0.196 120.137 120.200 0.222 0.000 2.031 193 E HA -0.130 4.239 4.350 0.031 0.000 0.193 193 E C 2.362 179.132 176.600 0.283 0.000 0.994 193 E CA 1.055 57.655 56.400 0.334 0.000 0.800 193 E CB -0.319 29.493 29.700 0.188 0.000 0.752 193 E HN 0.610 nan 8.360 nan 0.000 0.447 194 A N 1.468 124.423 122.820 0.225 0.000 1.902 194 A HA -0.108 4.231 4.320 0.031 0.000 0.217 194 A C 2.387 180.073 177.584 0.171 0.000 1.181 194 A CA 1.710 53.881 52.037 0.222 0.000 0.623 194 A CB -0.636 18.547 19.000 0.305 0.000 0.818 194 A HN 0.293 nan 8.150 nan 0.000 0.443 195 A N -1.536 121.354 122.820 0.117 0.000 1.898 195 A HA -0.087 4.252 4.320 0.031 0.000 0.216 195 A C 2.128 179.804 177.584 0.154 0.000 1.181 195 A CA 1.650 53.594 52.037 -0.154 0.000 0.620 195 A CB -0.801 18.039 19.000 -0.268 0.000 0.819 195 A HN 0.700 nan 8.150 nan 0.000 0.442 196 Y N 0.751 121.182 120.300 0.217 0.000 2.128 196 Y HA -0.226 4.343 4.550 0.031 0.000 0.284 196 Y C 2.343 178.258 175.900 0.025 0.000 1.154 196 Y CA 2.150 60.382 58.100 0.219 0.000 1.149 196 Y CB -0.399 38.301 38.460 0.400 0.000 0.976 196 Y HN 0.530 nan 8.280 nan 0.000 0.505 197 E N -0.054 120.098 120.200 -0.080 0.000 2.118 197 E HA -0.298 4.071 4.350 0.031 0.000 0.195 197 E C 2.058 178.445 176.600 -0.356 0.000 0.992 197 E CA 1.659 57.918 56.400 -0.236 0.000 0.804 197 E CB -0.111 29.543 29.700 -0.076 0.000 0.741 197 E HN 0.353 nan 8.360 nan 0.000 0.458 198 K N -0.520 119.625 120.400 -0.426 0.000 2.098 198 K HA -0.084 4.255 4.320 0.031 0.000 0.203 198 K C 1.383 177.463 176.600 -0.867 0.000 1.051 198 K CA 1.432 57.296 56.287 -0.706 0.000 0.957 198 K CB -0.172 31.764 32.500 -0.940 0.000 0.738 198 K HN 0.217 nan 8.250 nan 0.000 0.447 199 Y N -1.936 118.075 120.300 -0.481 0.000 2.535 199 Y HA 0.302 4.871 4.550 0.032 0.000 0.266 199 Y C 1.188 176.638 175.900 -0.749 0.000 1.088 199 Y CA 0.045 57.749 58.100 -0.659 0.000 1.285 199 Y CB 1.084 38.946 38.460 -0.996 0.000 1.166 199 Y HN 0.186 nan 8.280 nan 0.000 0.525 200 G N 0.309 108.747 108.800 -0.604 0.000 2.130 200 G HA2 -0.258 3.721 3.960 0.031 0.000 0.216 200 G HA3 -0.258 3.721 3.960 0.031 0.000 0.216 200 G C -0.296 174.482 174.900 -0.202 0.000 0.999 200 G CA -0.630 44.183 45.100 -0.478 0.000 0.686 200 G HN 0.093 nan 8.290 nan 0.000 0.515 201 F N 0.873 120.847 119.950 0.041 0.000 2.602 201 F HA 0.218 4.764 4.527 0.032 0.000 0.367 201 F C 1.620 177.321 175.800 -0.164 0.000 1.126 201 F CA 0.323 58.207 58.000 -0.195 0.000 1.321 201 F CB 0.417 38.982 39.000 -0.725 0.000 1.094 201 F HN 0.043 nan 8.300 nan 0.000 0.594 202 N N 0.845 119.520 118.700 -0.041 0.000 2.439 202 N HA -0.013 4.745 4.740 0.031 0.000 0.176 202 N C -0.384 174.968 175.510 -0.264 0.000 1.029 202 N CA 0.541 53.546 53.050 -0.075 0.000 0.886 202 N CB 0.158 38.645 38.487 -0.000 0.000 1.057 202 N HN 0.508 nan 8.380 nan 0.000 0.437 203 D N 0.080 120.250 120.400 -0.384 0.000 2.198 203 D HA 0.398 5.056 4.640 0.031 0.000 0.247 203 D C -0.723 175.082 176.300 -0.825 0.000 1.010 203 D CA -0.153 53.591 54.000 -0.428 0.000 0.880 203 D CB 1.493 42.174 40.800 -0.199 0.000 1.209 203 D HN -0.135 nan 8.370 nan 0.000 0.451 204 F N 0.442 120.230 119.950 -0.271 0.000 2.576 204 F HA 0.368 4.914 4.527 0.031 0.000 0.313 204 F C 0.333 175.943 175.800 -0.316 0.000 1.078 204 F CA -0.935 56.860 58.000 -0.341 0.000 0.921 204 F CB 2.291 41.090 39.000 -0.336 0.000 1.232 204 F HN -0.041 nan 8.300 nan 0.000 0.459 205 K N 2.747 123.057 120.400 -0.149 0.000 2.397 205 K HA 0.681 5.019 4.320 0.031 0.000 0.253 205 K C -2.036 174.465 176.600 -0.165 0.000 0.932 205 K CA -0.824 55.305 56.287 -0.263 0.000 0.795 205 K CB 1.824 33.990 32.500 -0.556 0.000 1.159 205 K HN 0.625 nan 8.250 nan 0.000 0.424 206 L N 4.166 125.293 121.223 -0.161 0.000 2.287 206 L HA 0.419 4.777 4.340 0.031 0.000 0.287 206 L C -0.765 176.003 176.870 -0.169 0.000 1.022 206 L CA -0.354 54.389 54.840 -0.161 0.000 0.814 206 L CB 1.104 43.065 42.059 -0.164 0.000 1.217 206 L HN 0.555 nan 8.230 nan 0.000 0.420 207 K N 3.604 123.836 120.400 -0.280 0.000 2.412 207 K HA 0.551 4.890 4.320 0.031 0.000 0.284 207 K C 0.234 176.829 176.600 -0.008 0.000 1.046 207 K CA 0.477 56.606 56.287 -0.263 0.000 0.999 207 K CB 0.515 32.535 32.500 -0.800 0.000 0.941 207 K HN 0.829 nan 8.250 nan 0.000 0.474 208 G N 1.667 110.500 108.800 0.056 0.000 2.857 208 G HA2 0.481 4.460 3.960 0.031 0.000 0.217 208 G HA3 0.481 4.460 3.960 0.031 0.000 0.217 208 G C 0.278 175.252 174.900 0.123 0.000 1.357 208 G CA -0.594 44.615 45.100 0.181 0.000 1.033 208 G HN 1.052 nan 8.290 nan 0.000 0.571 209 G N -2.430 106.427 108.800 0.096 0.000 2.176 209 G HA2 -0.137 3.842 3.960 0.031 0.000 0.252 209 G HA3 -0.137 3.842 3.960 0.031 0.000 0.252 209 G C 0.554 175.536 174.900 0.136 0.000 1.024 209 G CA 0.725 45.869 45.100 0.072 0.000 0.755 209 G HN 1.117 nan 8.290 nan 0.000 0.507 210 V N -0.892 119.096 119.914 0.124 0.000 2.950 210 V HA 0.433 4.572 4.120 0.031 0.000 0.231 210 V C 1.548 177.625 176.094 -0.028 0.000 1.205 210 V CA 1.323 63.648 62.300 0.042 0.000 1.239 210 V CB -0.009 31.811 31.823 -0.003 0.000 1.050 210 V HN 0.316 nan 8.190 nan 0.000 0.498 211 L N -0.130 121.038 121.223 -0.092 0.000 2.335 211 L HA 0.772 5.131 4.340 0.031 0.000 0.268 211 L C 0.420 177.323 176.870 0.055 0.000 1.016 211 L CA -0.738 54.050 54.840 -0.086 0.000 0.805 211 L CB 0.811 42.722 42.059 -0.246 0.000 1.311 211 L HN 0.182 nan 8.230 nan 0.000 0.456 212 A N 0.186 123.032 122.820 0.043 0.000 2.511 212 A HA 0.303 4.641 4.320 0.031 0.000 0.242 212 A C 1.312 178.954 177.584 0.098 0.000 1.069 212 A CA 0.401 52.481 52.037 0.072 0.000 0.763 212 A CB 0.018 19.024 19.000 0.010 0.000 1.001 212 A HN 0.951 nan 8.150 nan 0.000 0.498 213 G N 1.667 110.542 108.800 0.124 0.000 2.556 213 G HA2 -0.336 3.642 3.960 0.031 0.000 0.220 213 G HA3 -0.336 3.642 3.960 0.031 0.000 0.220 213 G C 1.264 176.105 174.900 -0.098 0.000 1.156 213 G CA 1.246 46.352 45.100 0.009 0.000 0.766 213 G HN 0.941 nan 8.290 nan 0.000 0.583 214 E N 1.089 121.187 120.200 -0.171 0.000 2.130 214 E HA -0.224 4.145 4.350 0.031 0.000 0.196 214 E C 2.125 178.705 176.600 -0.032 0.000 0.998 214 E CA 1.704 58.018 56.400 -0.144 0.000 0.806 214 E CB -0.546 29.048 29.700 -0.178 0.000 0.738 214 E HN 0.664 nan 8.360 nan 0.000 0.459 215 E N 1.548 121.749 120.200 0.002 0.000 2.046 215 E HA -0.163 4.205 4.350 0.031 0.000 0.190 215 E C 2.007 178.681 176.600 0.122 0.000 0.982 215 E CA 1.307 57.732 56.400 0.042 0.000 0.800 215 E CB 0.035 29.741 29.700 0.009 0.000 0.756 215 E HN 0.394 nan 8.360 nan 0.000 0.449 216 E N 0.360 120.667 120.200 0.179 0.000 2.265 216 E HA -0.200 4.169 4.350 0.031 0.000 0.196 216 E C 2.018 178.785 176.600 0.278 0.000 0.996 216 E CA 0.660 57.256 56.400 0.327 0.000 0.832 216 E CB -0.161 29.794 29.700 0.424 0.000 0.756 216 E HN 0.398 nan 8.360 nan 0.000 0.491 217 A N 2.019 124.969 122.820 0.217 0.000 1.902 217 A HA -0.216 4.123 4.320 0.031 0.000 0.217 217 A C 1.977 179.686 177.584 0.209 0.000 1.181 217 A CA 1.207 53.380 52.037 0.227 0.000 0.623 217 A CB -0.221 18.946 19.000 0.278 0.000 0.818 217 A HN 0.047 nan 8.150 nan 0.000 0.443 218 E N 0.572 120.891 120.200 0.198 0.000 2.171 218 E HA -0.142 4.227 4.350 0.031 0.000 0.197 218 E C 2.185 178.861 176.600 0.128 0.000 0.997 218 E CA 1.424 57.918 56.400 0.158 0.000 0.810 218 E CB -0.692 29.086 29.700 0.130 0.000 0.738 218 E HN 0.567 nan 8.360 nan 0.000 0.467 219 S N 0.461 116.256 115.700 0.158 0.000 2.387 219 S HA -0.045 4.443 4.470 0.031 0.000 0.226 219 S C 1.903 176.537 174.600 0.058 0.000 1.026 219 S CA 0.427 58.697 58.200 0.116 0.000 0.972 219 S CB 0.017 63.307 63.200 0.150 0.000 0.814 219 S HN 0.162 nan 8.310 nan 0.000 0.477 220 I N 1.440 122.054 120.570 0.073 0.000 2.252 220 I HA -0.085 4.104 4.170 0.031 0.000 0.245 220 I C 2.302 178.425 176.117 0.011 0.000 1.102 220 I CA 0.936 62.256 61.300 0.032 0.000 1.385 220 I CB -1.628 36.399 38.000 0.045 0.000 1.064 220 I HN 0.137 nan 8.210 nan 0.000 0.414 221 V N 1.753 121.674 119.914 0.012 0.000 2.231 221 V HA -0.319 3.820 4.120 0.031 0.000 0.248 221 V C 2.910 179.002 176.094 -0.004 0.000 1.054 221 V CA 2.177 64.466 62.300 -0.019 0.000 1.015 221 V CB -1.374 30.442 31.823 -0.012 0.000 0.638 221 V HN 0.473 nan 8.190 nan 0.000 0.444 222 A N -0.551 122.279 122.820 0.016 0.000 1.908 222 A HA -0.204 4.135 4.320 0.031 0.000 0.218 222 A C 2.229 179.816 177.584 0.005 0.000 1.181 222 A CA 2.138 54.181 52.037 0.010 0.000 0.627 222 A CB -0.589 18.425 19.000 0.024 0.000 0.818 222 A HN 0.516 nan 8.150 nan 0.000 0.445 223 L N -1.147 120.085 121.223 0.014 0.000 2.156 223 L HA -0.084 4.274 4.340 0.031 0.000 0.208 223 L C 3.017 179.942 176.870 0.092 0.000 1.095 223 L CA 0.853 55.719 54.840 0.044 0.000 0.770 223 L CB -0.342 41.707 42.059 -0.016 0.000 0.914 223 L HN 0.420 nan 8.230 nan 0.000 0.439 224 A N -0.522 122.323 122.820 0.041 0.000 1.898 224 A HA -0.224 4.115 4.320 0.031 0.000 0.216 224 A C 2.206 179.802 177.584 0.021 0.000 1.181 224 A CA 1.347 53.409 52.037 0.041 0.000 0.620 224 A CB -0.381 18.620 19.000 0.001 0.000 0.819 224 A HN 0.458 nan 8.150 nan 0.000 0.442 225 Q N -1.010 118.783 119.800 -0.012 0.000 2.030 225 Q HA -0.242 4.117 4.340 0.031 0.000 0.204 225 Q C 2.359 178.308 176.000 -0.085 0.000 0.986 225 Q CA 1.757 57.536 55.803 -0.041 0.000 0.843 225 Q CB -0.267 28.445 28.738 -0.044 0.000 0.904 225 Q HN 0.560 nan 8.270 nan 0.000 0.420 226 R N 0.463 120.894 120.500 -0.116 0.000 2.091 226 R HA -0.094 4.265 4.340 0.031 0.000 0.238 226 R C -0.091 175.910 176.300 -0.498 0.000 1.136 226 R CA 1.356 57.266 56.100 -0.315 0.000 0.959 226 R CB -0.037 30.058 30.300 -0.342 0.000 0.856 226 R HN 0.125 nan 8.270 nan 0.000 0.437 227 F N 0.887 120.787 119.950 -0.083 0.000 2.550 227 F HA 0.362 4.908 4.527 0.031 0.000 0.348 227 F C -1.585 174.195 175.800 -0.034 0.000 1.219 227 F CA -2.343 55.617 58.000 -0.066 0.000 1.203 227 F CB 1.950 40.934 39.000 -0.027 0.000 1.436 227 F HN 0.050 nan 8.300 nan 0.000 0.541 228 P HA -0.198 nan 4.420 nan 0.000 0.219 228 P C 1.113 178.446 177.300 0.055 0.000 1.146 228 P CA 1.451 64.575 63.100 0.040 0.000 0.808 228 P CB 0.475 32.175 31.700 -0.000 0.000 0.779 229 Q N -0.960 118.886 119.800 0.076 0.000 2.392 229 Q HA 0.261 4.620 4.340 0.031 0.000 0.203 229 Q C 0.881 176.924 176.000 0.072 0.000 0.917 229 Q CA -0.113 55.728 55.803 0.064 0.000 0.939 229 Q CB -0.030 28.743 28.738 0.059 0.000 1.063 229 Q HN 0.179 nan 8.270 nan 0.000 0.516 230 A N 1.133 124.018 122.820 0.109 0.000 2.388 230 A HA 0.312 4.651 4.320 0.031 0.000 0.257 230 A C -0.050 177.561 177.584 0.045 0.000 1.095 230 A CA -0.196 51.891 52.037 0.084 0.000 0.791 230 A CB 0.292 19.388 19.000 0.160 0.000 1.029 230 A HN 0.114 nan 8.150 nan 0.000 0.489 231 R N 1.102 121.606 120.500 0.007 0.000 2.265 231 R HA 0.517 4.876 4.340 0.031 0.000 0.314 231 R C -0.942 175.327 176.300 -0.051 0.000 1.053 231 R CA 0.199 56.298 56.100 -0.002 0.000 0.931 231 R CB 0.442 30.756 30.300 0.023 0.000 1.024 231 R HN 0.694 nan 8.270 nan 0.000 0.457 232 I N 0.843 121.355 120.570 -0.098 0.000 2.730 232 I HA 0.371 4.560 4.170 0.031 0.000 0.298 232 I C 0.017 175.929 176.117 -0.342 0.000 1.089 232 I CA -0.653 60.550 61.300 -0.161 0.000 1.041 232 I CB 2.505 40.467 38.000 -0.063 0.000 1.235 232 I HN 0.453 nan 8.210 nan 0.000 0.423 233 T N 4.436 118.753 114.554 -0.396 0.000 2.883 233 T HA 0.725 5.093 4.350 0.031 0.000 0.296 233 T C -1.937 172.623 174.700 -0.233 0.000 1.117 233 T CA -0.454 61.363 62.100 -0.473 0.000 1.006 233 T CB 1.718 70.002 68.868 -0.974 0.000 1.191 233 T HN 0.404 nan 8.240 nan 0.000 0.508 234 L N 3.081 124.218 121.223 -0.143 0.000 2.409 234 L HA 0.726 5.084 4.340 0.031 0.000 0.272 234 L C -1.508 175.309 176.870 -0.088 0.000 0.980 234 L CA -0.398 54.413 54.840 -0.048 0.000 0.826 234 L CB 1.935 44.056 42.059 0.105 0.000 1.268 234 L HN 0.596 nan 8.230 nan 0.000 0.407 235 D N 6.597 126.931 120.400 -0.111 0.000 2.464 235 D HA 0.484 5.143 4.640 0.031 0.000 0.243 235 D C -2.214 173.974 176.300 -0.187 0.000 1.104 235 D CA -1.994 51.923 54.000 -0.139 0.000 0.883 235 D CB 1.860 42.619 40.800 -0.068 0.000 1.050 235 D HN 0.381 nan 8.370 nan 0.000 0.524 236 P HA 0.166 nan 4.420 nan 0.000 0.261 236 P C -0.658 176.454 177.300 -0.314 0.000 1.352 236 P CA -0.104 62.705 63.100 -0.484 0.000 0.891 236 P CB -0.218 30.704 31.700 -1.296 0.000 1.383 237 N N 0.010 118.595 118.700 -0.191 0.000 2.727 237 N HA -0.181 4.577 4.740 0.031 0.000 0.249 237 N C 0.924 176.370 175.510 -0.107 0.000 1.048 237 N CA 0.926 53.930 53.050 -0.078 0.000 0.714 237 N CB -1.803 36.710 38.487 0.044 0.000 0.959 237 N HN 0.349 nan 8.380 nan 0.000 0.544 238 G N -1.819 106.857 108.800 -0.207 0.000 2.155 238 G HA2 -0.292 3.686 3.960 0.031 0.000 0.257 238 G HA3 -0.292 3.686 3.960 0.031 0.000 0.257 238 G C 1.163 175.979 174.900 -0.141 0.000 0.983 238 G CA 0.807 45.807 45.100 -0.165 0.000 0.676 238 G HN 0.960 nan 8.290 nan 0.000 0.528 239 A N -0.674 122.016 122.820 -0.216 0.000 1.933 239 A HA 0.217 4.555 4.320 0.031 0.000 0.218 239 A C 1.317 178.927 177.584 0.043 0.000 1.175 239 A CA 1.277 53.249 52.037 -0.107 0.000 0.628 239 A CB -0.286 18.651 19.000 -0.106 0.000 0.814 239 A HN 0.635 nan 8.150 nan 0.000 0.444 240 W N 1.155 122.459 121.300 0.006 0.000 2.158 240 W HA 0.410 5.087 4.660 0.029 0.000 0.339 240 W C 1.048 177.574 176.519 0.012 0.000 1.294 240 W CA -0.652 56.700 57.345 0.011 0.000 1.231 240 W CB -0.194 29.277 29.460 0.017 0.000 1.143 240 W HN 0.363 nan 8.180 nan 0.000 0.571 241 S N 1.622 117.480 115.700 0.262 0.000 2.608 241 S HA 0.079 4.568 4.470 0.031 0.000 0.261 241 S C 0.913 175.623 174.600 0.183 0.000 1.314 241 S CA -0.523 57.776 58.200 0.164 0.000 0.992 241 S CB 0.849 64.114 63.200 0.108 0.000 0.935 241 S HN 0.441 nan 8.310 nan 0.000 0.564 242 L N 1.479 122.788 121.223 0.144 0.000 2.012 242 L HA -0.075 4.284 4.340 0.031 0.000 0.210 242 L C 1.990 178.957 176.870 0.161 0.000 1.073 242 L CA 2.002 56.942 54.840 0.167 0.000 0.748 242 L CB -1.468 40.657 42.059 0.111 0.000 0.891 242 L HN 0.739 nan 8.230 nan 0.000 0.431 243 N N 0.094 118.853 118.700 0.098 0.000 2.120 243 N HA -0.200 4.559 4.740 0.031 0.000 0.188 243 N C 1.819 177.361 175.510 0.052 0.000 1.024 243 N CA 1.651 54.739 53.050 0.064 0.000 0.852 243 N CB -0.226 38.279 38.487 0.031 0.000 1.003 243 N HN 0.549 nan 8.380 nan 0.000 0.424 244 E N 0.397 120.627 120.200 0.049 0.000 2.077 244 E HA -0.071 4.297 4.350 0.031 0.000 0.193 244 E C 1.900 178.470 176.600 -0.050 0.000 0.989 244 E CA 1.100 57.479 56.400 -0.035 0.000 0.800 244 E CB -0.072 29.604 29.700 -0.040 0.000 0.746 244 E HN 0.369 nan 8.360 nan 0.000 0.452 245 A N 0.865 123.780 122.820 0.159 0.000 1.933 245 A HA -0.172 4.167 4.320 0.031 0.000 0.218 245 A C 2.126 179.962 177.584 0.419 0.000 1.175 245 A CA 1.057 53.309 52.037 0.358 0.000 0.628 245 A CB -0.524 18.774 19.000 0.496 0.000 0.814 245 A HN 0.164 nan 8.150 nan 0.000 0.444 246 I N -0.542 120.206 120.570 0.297 0.000 2.252 246 I HA -0.257 3.932 4.170 0.031 0.000 0.245 246 I C 2.548 178.700 176.117 0.059 0.000 1.102 246 I CA 1.794 63.175 61.300 0.136 0.000 1.385 246 I CB -0.232 37.795 38.000 0.046 0.000 1.064 246 I HN 0.391 nan 8.210 nan 0.000 0.414 247 K N 1.612 122.026 120.400 0.024 0.000 2.032 247 K HA -0.195 4.144 4.320 0.031 0.000 0.209 247 K C 2.120 178.723 176.600 0.004 0.000 1.048 247 K CA 1.657 57.934 56.287 -0.016 0.000 0.927 247 K CB -0.106 32.353 32.500 -0.069 0.000 0.712 247 K HN 0.269 nan 8.250 nan 0.000 0.441 248 I N 0.448 120.992 120.570 -0.043 0.000 2.315 248 I HA -0.159 4.030 4.170 0.031 0.000 0.248 248 I C 2.465 178.665 176.117 0.139 0.000 1.117 248 I CA 1.304 62.587 61.300 -0.030 0.000 1.404 248 I CB -0.532 37.246 38.000 -0.370 0.000 1.071 248 I HN 0.391 nan 8.210 nan 0.000 0.419 249 G N 0.690 109.610 108.800 0.200 0.000 2.403 249 G HA2 -0.187 3.792 3.960 0.031 0.000 0.216 249 G HA3 -0.187 3.792 3.960 0.031 0.000 0.216 249 G C 1.745 176.709 174.900 0.106 0.000 1.154 249 G CA 0.320 45.562 45.100 0.237 0.000 0.784 249 G HN 0.275 nan 8.290 nan 0.000 0.538 250 K N -0.761 119.679 120.400 0.066 0.000 2.057 250 K HA -0.121 4.217 4.320 0.031 0.000 0.207 250 K C 2.161 178.816 176.600 0.092 0.000 1.049 250 K CA 1.226 57.538 56.287 0.042 0.000 0.931 250 K CB -0.323 32.192 32.500 0.024 0.000 0.714 250 K HN 0.374 nan 8.250 nan 0.000 0.440 251 Y N 1.081 121.372 120.300 -0.015 0.000 2.224 251 Y HA -0.123 4.445 4.550 0.030 0.000 0.289 251 Y C 1.310 177.210 175.900 0.001 0.000 1.146 251 Y CA 1.358 59.449 58.100 -0.014 0.000 1.182 251 Y CB 0.090 38.532 38.460 -0.030 0.000 0.983 251 Y HN -0.059 nan 8.280 nan 0.000 0.524 252 L N 0.073 121.262 121.223 -0.057 0.000 2.667 252 L HA 0.127 4.486 4.340 0.031 0.000 0.232 252 L C 1.955 178.791 176.870 -0.057 0.000 1.138 252 L CA 0.035 54.797 54.840 -0.130 0.000 0.921 252 L CB -0.136 41.920 42.059 -0.004 0.000 1.180 252 L HN -0.021 nan 8.230 nan 0.000 0.487 253 K N 1.628 122.010 120.400 -0.029 0.000 2.107 253 K HA -0.202 4.136 4.320 0.031 0.000 0.211 253 K C 1.950 178.537 176.600 -0.021 0.000 1.049 253 K CA 2.010 58.291 56.287 -0.010 0.000 0.927 253 K CB -0.473 32.020 32.500 -0.012 0.000 0.714 253 K HN 0.290 nan 8.250 nan 0.000 0.452 254 G N -1.383 107.386 108.800 -0.051 0.000 2.448 254 G HA2 -0.140 3.839 3.960 0.031 0.000 0.218 254 G HA3 -0.140 3.839 3.960 0.031 0.000 0.218 254 G C 1.317 176.192 174.900 -0.042 0.000 1.135 254 G CA 0.836 45.909 45.100 -0.045 0.000 0.784 254 G HN 0.381 nan 8.290 nan 0.000 0.543 255 S N -0.082 115.582 115.700 -0.059 0.000 2.427 255 S HA 0.243 4.731 4.470 0.031 0.000 0.224 255 S C 0.878 175.459 174.600 -0.033 0.000 1.047 255 S CA -0.240 57.933 58.200 -0.046 0.000 0.953 255 S CB 0.038 63.201 63.200 -0.062 0.000 0.824 255 S HN 0.165 nan 8.310 nan 0.000 0.502 256 L N 1.578 122.784 121.223 -0.028 0.000 2.380 256 L HA 0.352 4.711 4.340 0.031 0.000 0.273 256 L C 1.332 178.184 176.870 -0.030 0.000 1.138 256 L CA -0.512 54.301 54.840 -0.046 0.000 0.832 256 L CB 0.762 42.815 42.059 -0.011 0.000 1.124 256 L HN 0.176 nan 8.230 nan 0.000 0.454 257 A N 3.904 126.678 122.820 -0.077 0.000 1.970 257 A HA 0.065 4.403 4.320 0.031 0.000 0.216 257 A C 0.268 177.936 177.584 0.141 0.000 1.170 257 A CA 1.061 53.112 52.037 0.025 0.000 0.645 257 A CB -0.052 18.980 19.000 0.052 0.000 0.816 257 A HN 0.756 nan 8.150 nan 0.000 0.447 258 Y N -5.189 115.135 120.300 0.039 0.000 2.713 258 Y HA 0.655 5.224 4.550 0.032 0.000 0.335 258 Y C -0.744 175.201 175.900 0.076 0.000 1.222 258 Y CA -1.419 56.717 58.100 0.060 0.000 1.061 258 Y CB 0.667 39.146 38.460 0.032 0.000 1.314 258 Y HN 0.177 nan 8.280 nan 0.000 0.453 259 A N 1.536 124.530 122.820 0.290 0.000 2.285 259 A HA 0.500 4.839 4.320 0.031 0.000 0.310 259 A C -0.923 176.760 177.584 0.165 0.000 1.266 259 A CA -0.608 51.531 52.037 0.169 0.000 0.832 259 A CB 0.648 19.787 19.000 0.230 0.000 1.163 259 A HN 0.724 nan 8.150 nan 0.000 0.499 260 E N 2.949 123.217 120.200 0.114 0.000 2.194 260 E HA 0.192 4.561 4.350 0.031 0.000 0.284 260 E C -0.666 175.895 176.600 -0.066 0.000 1.035 260 E CA -0.415 56.038 56.400 0.087 0.000 0.836 260 E CB 0.285 30.058 29.700 0.121 0.000 1.070 260 E HN 0.654 nan 8.360 nan 0.000 0.401 261 D N 5.099 125.449 120.400 -0.084 0.000 2.720 261 D HA -0.162 4.497 4.640 0.031 0.000 0.229 261 D C -1.724 174.409 176.300 -0.278 0.000 1.198 261 D CA 0.264 54.175 54.000 -0.149 0.000 0.639 261 D CB -0.390 40.357 40.800 -0.089 0.000 1.003 261 D HN 0.515 nan 8.370 nan 0.000 0.411 262 P HA -0.104 nan 4.420 nan 0.000 0.219 262 P C 0.929 178.079 177.300 -0.251 0.000 1.150 262 P CA 1.118 63.976 63.100 -0.403 0.000 0.814 262 P CB 0.139 31.469 31.700 -0.617 0.000 0.787 263 C N -4.181 114.986 119.300 -0.221 0.000 3.332 263 C HA 0.943 5.422 4.460 0.031 0.000 0.329 263 C C 0.176 175.132 174.990 -0.056 0.000 1.434 263 C CA -0.262 58.716 59.018 -0.066 0.000 1.314 263 C CB 1.541 29.307 27.740 0.043 0.000 1.664 263 C HN 0.372 nan 8.230 nan 0.000 0.457 264 G N -0.638 108.164 108.800 0.003 0.000 2.753 264 G HA2 0.811 4.789 3.960 0.031 0.000 0.303 264 G HA3 0.811 4.789 3.960 0.031 0.000 0.303 264 G C -0.467 174.464 174.900 0.051 0.000 1.242 264 G CA -0.078 45.031 45.100 0.016 0.000 0.810 264 G HN 2.002 nan 8.290 nan 0.000 0.515 265 A N -0.080 122.770 122.820 0.051 0.000 2.587 265 A HA 0.511 4.849 4.320 0.031 0.000 0.235 265 A C 0.428 178.057 177.584 0.076 0.000 1.044 265 A CA 1.472 53.552 52.037 0.071 0.000 0.754 265 A CB -0.486 18.541 19.000 0.045 0.000 0.968 265 A HN 1.327 nan 8.150 nan 0.000 0.509 266 E N 0.949 121.221 120.200 0.119 0.000 2.389 266 E HA 0.374 4.743 4.350 0.031 0.000 0.281 266 E C -0.531 176.188 176.600 0.198 0.000 1.072 266 E CA -0.680 55.791 56.400 0.120 0.000 0.845 266 E CB 0.193 29.956 29.700 0.105 0.000 1.239 266 E HN 0.625 nan 8.360 nan 0.000 0.434 267 Q N 0.357 120.239 119.800 0.137 0.000 2.480 267 Q HA -0.304 4.055 4.340 0.031 0.000 0.265 267 Q C 0.820 176.812 176.000 -0.013 0.000 1.072 267 Q CA 1.379 57.265 55.803 0.138 0.000 1.018 267 Q CB -1.837 27.071 28.738 0.283 0.000 1.433 267 Q HN 1.447 nan 8.270 nan 0.000 0.513 268 G N -1.588 107.158 108.800 -0.090 0.000 2.195 268 G HA2 -0.301 3.678 3.960 0.031 0.000 0.246 268 G HA3 -0.301 3.678 3.960 0.031 0.000 0.246 268 G C -0.135 174.519 174.900 -0.409 0.000 0.984 268 G CA 0.080 45.018 45.100 -0.269 0.000 0.633 268 G HN 0.271 nan 8.290 nan 0.000 0.525 269 F N 2.426 122.379 119.950 0.006 0.000 2.385 269 F HA 0.636 5.177 4.527 0.023 0.000 0.336 269 F C 1.227 177.030 175.800 0.007 0.000 1.100 269 F CA -0.208 57.797 58.000 0.009 0.000 1.116 269 F CB 1.574 40.587 39.000 0.022 0.000 1.166 269 F HN 0.247 nan 8.300 nan 0.000 0.511 270 S N 1.330 117.129 115.700 0.164 0.000 2.608 270 S HA 0.325 4.814 4.470 0.031 0.000 0.261 270 S C 1.377 176.046 174.600 0.114 0.000 1.314 270 S CA -0.294 57.963 58.200 0.095 0.000 0.992 270 S CB 1.141 64.372 63.200 0.051 0.000 0.935 270 S HN 0.858 nan 8.310 nan 0.000 0.564 271 G N 0.963 109.808 108.800 0.075 0.000 2.440 271 G HA2 -0.203 3.776 3.960 0.031 0.000 0.218 271 G HA3 -0.203 3.776 3.960 0.031 0.000 0.218 271 G C 1.565 176.512 174.900 0.078 0.000 1.154 271 G CA 0.631 45.770 45.100 0.065 0.000 0.767 271 G HN 0.794 nan 8.290 nan 0.000 0.552 272 R N 0.300 120.853 120.500 0.089 0.000 2.075 272 R HA 0.007 4.365 4.340 0.031 0.000 0.232 272 R C 2.602 178.968 176.300 0.111 0.000 1.126 272 R CA 1.427 57.590 56.100 0.104 0.000 0.963 272 R CB -0.246 30.128 30.300 0.124 0.000 0.858 272 R HN 0.472 nan 8.270 nan 0.000 0.435 273 E N -0.029 120.245 120.200 0.123 0.000 2.051 273 E HA -0.161 4.208 4.350 0.031 0.000 0.192 273 E C 2.026 178.676 176.600 0.084 0.000 0.991 273 E CA 1.483 57.961 56.400 0.130 0.000 0.799 273 E CB -0.003 29.837 29.700 0.233 0.000 0.748 273 E HN 0.085 nan 8.360 nan 0.000 0.449 274 V N 1.314 121.286 119.914 0.097 0.000 2.307 274 V HA -0.266 3.873 4.120 0.031 0.000 0.245 274 V C 2.330 178.491 176.094 0.111 0.000 1.045 274 V CA 1.441 63.785 62.300 0.073 0.000 1.024 274 V CB -0.382 31.495 31.823 0.090 0.000 0.651 274 V HN 0.339 nan 8.190 nan 0.000 0.449 275 M N -0.205 119.460 119.600 0.108 0.000 2.159 275 M HA -0.150 4.349 4.480 0.031 0.000 0.263 275 M C 2.439 178.860 176.300 0.203 0.000 1.063 275 M CA 2.100 57.481 55.300 0.136 0.000 1.110 275 M CB -1.050 31.599 32.600 0.082 0.000 1.374 275 M HN 0.444 nan 8.290 nan 0.000 0.411 276 A N 0.463 123.368 122.820 0.141 0.000 1.902 276 A HA -0.183 4.156 4.320 0.031 0.000 0.217 276 A C 1.984 179.630 177.584 0.103 0.000 1.181 276 A CA 1.728 53.836 52.037 0.119 0.000 0.623 276 A CB -0.677 18.378 19.000 0.091 0.000 0.818 276 A HN 0.579 nan 8.150 nan 0.000 0.443 277 E N -1.315 118.935 120.200 0.083 0.000 2.077 277 E HA -0.188 4.181 4.350 0.031 0.000 0.193 277 E C 1.793 178.439 176.600 0.078 0.000 0.989 277 E CA 1.317 57.742 56.400 0.043 0.000 0.800 277 E CB -0.334 29.355 29.700 -0.018 0.000 0.746 277 E HN 0.727 nan 8.360 nan 0.000 0.452 278 F N 2.092 122.054 119.950 0.019 0.000 2.069 278 F HA -0.223 4.320 4.527 0.026 0.000 0.298 278 F C 2.497 178.326 175.800 0.047 0.000 1.113 278 F CA 1.749 59.775 58.000 0.043 0.000 1.214 278 F CB -0.094 38.948 39.000 0.070 0.000 0.978 278 F HN -0.218 nan 8.300 nan 0.000 0.474 279 R N 0.227 120.843 120.500 0.193 0.000 2.094 279 R HA -0.247 4.112 4.340 0.031 0.000 0.239 279 R C 2.629 178.887 176.300 -0.069 0.000 1.137 279 R CA 2.124 58.272 56.100 0.079 0.000 0.943 279 R CB -0.493 29.906 30.300 0.164 0.000 0.850 279 R HN 0.318 nan 8.270 nan 0.000 0.433 280 R N -0.343 120.139 120.500 -0.029 0.000 2.105 280 R HA -0.128 4.231 4.340 0.031 0.000 0.239 280 R C 1.943 178.189 176.300 -0.089 0.000 1.135 280 R CA 1.654 57.729 56.100 -0.041 0.000 0.967 280 R CB -0.215 30.076 30.300 -0.016 0.000 0.861 280 R HN 0.328 nan 8.270 nan 0.000 0.442 281 A N -0.499 122.236 122.820 -0.142 0.000 2.016 281 A HA -0.069 4.270 4.320 0.031 0.000 0.217 281 A C 1.963 179.422 177.584 -0.207 0.000 1.162 281 A CA 1.536 53.479 52.037 -0.157 0.000 0.662 281 A CB -0.233 18.680 19.000 -0.146 0.000 0.812 281 A HN 0.597 nan 8.150 nan 0.000 0.450 282 T N -5.744 108.609 114.554 -0.334 0.000 2.990 282 T HA 0.411 4.780 4.350 0.031 0.000 0.249 282 T C 1.487 176.081 174.700 -0.178 0.000 1.039 282 T CA 1.131 63.047 62.100 -0.307 0.000 1.036 282 T CB 0.242 68.768 68.868 -0.570 0.000 0.994 282 T HN 1.592 nan 8.240 nan 0.000 0.489 283 G N 1.508 110.217 108.800 -0.151 0.000 2.162 283 G HA2 -0.220 3.759 3.960 0.031 0.000 0.260 283 G HA3 -0.220 3.759 3.960 0.031 0.000 0.260 283 G C -0.061 174.827 174.900 -0.021 0.000 0.976 283 G CA 0.296 45.358 45.100 -0.063 0.000 0.655 283 G HN 0.634 nan 8.290 nan 0.000 0.533 284 L N 1.707 122.911 121.223 -0.031 0.000 2.349 284 L HA 0.414 4.773 4.340 0.031 0.000 0.275 284 L C -1.559 175.409 176.870 0.164 0.000 1.115 284 L CA -2.136 52.756 54.840 0.086 0.000 0.820 284 L CB 1.052 43.211 42.059 0.167 0.000 1.135 284 L HN -0.089 nan 8.230 nan 0.000 0.445 285 P HA 0.100 nan 4.420 nan 0.000 0.269 285 P C -0.766 176.690 177.300 0.260 0.000 1.209 285 P CA -0.300 62.910 63.100 0.183 0.000 0.776 285 P CB 0.627 32.426 31.700 0.165 0.000 0.876 286 T N -0.984 113.693 114.554 0.206 0.000 2.912 286 T HA 0.829 5.197 4.350 0.031 0.000 0.288 286 T C -0.585 174.169 174.700 0.090 0.000 1.030 286 T CA -0.884 61.337 62.100 0.201 0.000 1.020 286 T CB 1.796 70.778 68.868 0.189 0.000 1.056 286 T HN 0.436 nan 8.240 nan 0.000 0.480 287 A N 1.016 123.891 122.820 0.092 0.000 2.430 287 A HA 0.940 5.278 4.320 0.031 0.000 0.300 287 A C -0.136 177.458 177.584 0.017 0.000 1.124 287 A CA -0.910 51.111 52.037 -0.026 0.000 0.766 287 A CB 1.969 20.895 19.000 -0.123 0.000 1.328 287 A HN 1.106 nan 8.150 nan 0.000 0.424 288 T N -0.028 114.527 114.554 0.002 0.000 2.889 288 T HA 0.484 4.852 4.350 0.031 0.000 0.315 288 T C -0.923 173.811 174.700 0.056 0.000 1.291 288 T CA -0.112 62.007 62.100 0.031 0.000 1.028 288 T CB 0.918 69.809 68.868 0.039 0.000 1.235 288 T HN 0.976 nan 8.240 nan 0.000 0.491 289 N N 2.868 121.606 118.700 0.064 0.000 2.232 289 N HA 0.171 4.929 4.740 0.031 0.000 0.240 289 N C 0.330 175.817 175.510 -0.039 0.000 1.307 289 N CA -0.278 52.812 53.050 0.066 0.000 0.859 289 N CB 0.532 39.022 38.487 0.005 0.000 1.260 289 N HN 0.528 nan 8.380 nan 0.000 0.501 290 M N 0.022 119.614 119.600 -0.012 0.000 2.180 290 M HA 0.313 4.812 4.480 0.031 0.000 0.266 290 M C 1.586 177.871 176.300 -0.024 0.000 1.200 290 M CA 0.234 55.502 55.300 -0.053 0.000 1.101 290 M CB 0.510 33.084 32.600 -0.043 0.000 1.769 290 M HN 0.108 nan 8.290 nan 0.000 0.609 291 I N -1.959 118.624 120.570 0.021 0.000 3.968 291 I HA 0.508 4.697 4.170 0.031 0.000 0.328 291 I C 0.613 176.779 176.117 0.083 0.000 1.290 291 I CA -0.083 61.243 61.300 0.044 0.000 1.163 291 I CB 0.468 38.498 38.000 0.051 0.000 1.024 291 I HN 0.037 nan 8.210 nan 0.000 0.413 292 A N 1.510 124.397 122.820 0.112 0.000 3.317 292 A HA 0.444 4.782 4.320 0.031 0.000 0.307 292 A C 0.730 178.491 177.584 0.296 0.000 1.003 292 A CA 0.065 52.213 52.037 0.185 0.000 0.882 292 A CB -0.602 18.507 19.000 0.182 0.000 1.136 292 A HN 0.383 nan 8.150 nan 0.000 0.488 293 T N -2.869 111.755 114.554 0.116 0.000 3.069 293 T HA 0.347 4.716 4.350 0.031 0.000 0.252 293 T C 0.141 174.459 174.700 -0.636 0.000 1.053 293 T CA 0.664 62.737 62.100 -0.045 0.000 0.964 293 T CB -0.376 68.363 68.868 -0.214 0.000 1.005 293 T HN 0.618 nan 8.240 nan 0.000 0.532 294 D N -1.708 118.420 120.400 -0.454 0.000 2.643 294 D HA 0.262 4.920 4.640 0.031 0.000 0.283 294 D C 0.005 176.256 176.300 -0.081 0.000 1.242 294 D CA -1.201 52.400 54.000 -0.666 0.000 0.863 294 D CB -0.036 40.567 40.800 -0.328 0.000 1.382 294 D HN 0.055 nan 8.370 nan 0.000 0.444 295 W N -0.217 121.161 121.300 0.129 0.000 2.374 295 W HA 0.018 4.690 4.660 0.020 0.000 0.288 295 W C 2.515 179.110 176.519 0.126 0.000 1.218 295 W CA 0.718 58.204 57.345 0.235 0.000 1.245 295 W CB -0.027 29.552 29.460 0.198 0.000 1.126 295 W HN 0.429 nan 8.180 nan 0.000 0.545 296 R N 0.861 121.540 120.500 0.300 0.000 2.081 296 R HA -0.191 4.168 4.340 0.031 0.000 0.235 296 R C 1.976 178.385 176.300 0.181 0.000 1.131 296 R CA 1.807 58.018 56.100 0.186 0.000 0.960 296 R CB -0.451 29.939 30.300 0.150 0.000 0.856 296 R HN 0.241 nan 8.270 nan 0.000 0.436 297 Q N -0.239 119.674 119.800 0.188 0.000 2.119 297 Q HA -0.165 4.193 4.340 0.031 0.000 0.201 297 Q C 2.068 178.198 176.000 0.217 0.000 0.972 297 Q CA 1.594 57.519 55.803 0.204 0.000 0.847 297 Q CB -0.046 28.769 28.738 0.129 0.000 0.903 297 Q HN 0.248 nan 8.270 nan 0.000 0.433 298 M N 0.267 120.017 119.600 0.250 0.000 2.108 298 M HA -0.109 4.390 4.480 0.031 0.000 0.261 298 M C 1.872 178.309 176.300 0.228 0.000 1.066 298 M CA 2.005 57.467 55.300 0.270 0.000 1.107 298 M CB -0.906 31.917 32.600 0.372 0.000 1.356 298 M HN 0.212 nan 8.290 nan 0.000 0.406 299 G N -0.664 108.238 108.800 0.170 0.000 2.491 299 G HA2 -0.274 3.705 3.960 0.031 0.000 0.218 299 G HA3 -0.274 3.705 3.960 0.031 0.000 0.218 299 G C 1.482 176.348 174.900 -0.056 0.000 1.180 299 G CA 1.380 46.485 45.100 0.009 0.000 0.774 299 G HN 0.604 nan 8.290 nan 0.000 0.562 300 H N 0.167 119.322 119.070 0.142 0.000 2.389 300 H HA -0.020 4.545 4.556 0.014 0.000 0.299 300 H C 2.920 178.316 175.328 0.113 0.000 1.081 300 H CA 1.568 57.683 56.048 0.112 0.000 1.345 300 H CB -0.672 29.149 29.762 0.098 0.000 1.393 300 H HN 0.260 nan 8.280 nan 0.000 0.520 301 T N 1.550 116.238 114.554 0.224 0.000 2.788 301 T HA -0.072 4.297 4.350 0.031 0.000 0.268 301 T C 2.411 177.202 174.700 0.152 0.000 1.044 301 T CA 0.693 62.899 62.100 0.177 0.000 1.139 301 T CB -0.220 68.747 68.868 0.165 0.000 0.867 301 T HN 0.190 nan 8.240 nan 0.000 0.454 302 L N 0.651 121.966 121.223 0.154 0.000 2.093 302 L HA -0.053 4.305 4.340 0.031 0.000 0.208 302 L C 2.813 179.741 176.870 0.097 0.000 1.085 302 L CA 0.884 55.806 54.840 0.136 0.000 0.755 302 L CB -0.514 41.645 42.059 0.166 0.000 0.904 302 L HN 0.219 nan 8.230 nan 0.000 0.435 303 S N 0.138 115.902 115.700 0.106 0.000 2.383 303 S HA -0.077 4.412 4.470 0.031 0.000 0.227 303 S C 1.845 176.501 174.600 0.094 0.000 1.026 303 S CA 1.153 59.409 58.200 0.094 0.000 0.981 303 S CB -0.147 63.127 63.200 0.123 0.000 0.818 303 S HN 0.308 nan 8.310 nan 0.000 0.472 304 L N 0.692 121.984 121.223 0.115 0.000 2.529 304 L HA 0.188 4.547 4.340 0.031 0.000 0.223 304 L C 0.206 177.129 176.870 0.089 0.000 1.113 304 L CA 0.118 55.020 54.840 0.102 0.000 0.861 304 L CB -0.343 41.786 42.059 0.118 0.000 1.012 304 L HN 0.211 nan 8.230 nan 0.000 0.461 305 Q N -0.247 119.607 119.800 0.091 0.000 2.460 305 Q HA -0.208 4.151 4.340 0.031 0.000 0.311 305 Q C 1.008 177.064 176.000 0.094 0.000 1.396 305 Q CA 0.449 56.303 55.803 0.084 0.000 0.838 305 Q CB -1.739 27.037 28.738 0.064 0.000 1.140 305 Q HN 0.404 nan 8.270 nan 0.000 0.415 306 S N -1.082 114.682 115.700 0.106 0.000 2.425 306 S HA 0.093 4.582 4.470 0.031 0.000 0.225 306 S C 0.757 175.423 174.600 0.111 0.000 1.024 306 S CA 0.587 58.854 58.200 0.112 0.000 0.951 306 S CB 0.699 63.966 63.200 0.113 0.000 0.796 306 S HN 0.313 nan 8.310 nan 0.000 0.498 307 V N 2.018 121.990 119.914 0.098 0.000 2.638 307 V HA 0.301 4.439 4.120 0.031 0.000 0.306 307 V C -0.518 175.615 176.094 0.066 0.000 1.052 307 V CA -0.646 61.701 62.300 0.079 0.000 0.885 307 V CB 2.022 33.885 31.823 0.067 0.000 0.999 307 V HN 0.118 nan 8.190 nan 0.000 0.424 308 D N 3.066 123.496 120.400 0.049 0.000 2.277 308 D HA 0.242 4.901 4.640 0.031 0.000 0.209 308 D C 0.166 176.455 176.300 -0.018 0.000 0.970 308 D CA 0.833 54.852 54.000 0.031 0.000 0.874 308 D CB 0.494 41.316 40.800 0.035 0.000 0.982 308 D HN 0.481 nan 8.370 nan 0.000 0.504 309 I N 1.452 121.976 120.570 -0.076 0.000 2.437 309 I HA 0.273 4.462 4.170 0.031 0.000 0.279 309 I C -2.588 173.439 176.117 -0.151 0.000 1.028 309 I CA -2.141 59.059 61.300 -0.166 0.000 1.142 309 I CB 2.074 39.844 38.000 -0.384 0.000 1.266 309 I HN -0.344 nan 8.210 nan 0.000 0.461 310 P HA 0.290 nan 4.420 nan 0.000 0.292 310 P C -0.673 176.462 177.300 -0.276 0.000 1.326 310 P CA -0.222 62.796 63.100 -0.136 0.000 0.787 310 P CB 0.650 32.275 31.700 -0.125 0.000 0.903 311 L N 2.833 123.931 121.223 -0.208 0.000 2.312 311 L HA 0.447 4.806 4.340 0.031 0.000 0.287 311 L C 0.834 177.557 176.870 -0.244 0.000 1.091 311 L CA -0.511 54.151 54.840 -0.298 0.000 0.846 311 L CB 0.381 42.374 42.059 -0.110 0.000 1.219 311 L HN 0.316 nan 8.230 nan 0.000 0.439 312 A N 2.414 124.908 122.820 -0.543 0.000 3.000 312 A HA 0.146 4.485 4.320 0.031 0.000 0.315 312 A C -0.009 177.382 177.584 -0.321 0.000 1.434 312 A CA -0.569 51.136 52.037 -0.554 0.000 1.108 312 A CB -0.265 18.184 19.000 -0.920 0.000 1.171 312 A HN 0.645 nan 8.150 nan 0.000 0.524 313 D N 3.536 123.750 120.400 -0.309 0.000 2.451 313 D HA 0.031 4.690 4.640 0.031 0.000 0.254 313 D C -1.173 174.988 176.300 -0.231 0.000 1.204 313 D CA -1.483 52.340 54.000 -0.295 0.000 0.896 313 D CB 1.106 41.606 40.800 -0.499 0.000 1.136 313 D HN 0.229 nan 8.370 nan 0.000 0.499 314 P HA -0.166 nan 4.420 nan 0.000 0.218 314 P C 0.776 178.051 177.300 -0.041 0.000 1.148 314 P CA 1.362 64.450 63.100 -0.020 0.000 0.822 314 P CB 0.032 31.707 31.700 -0.042 0.000 0.784 315 H N -0.516 118.617 119.070 0.105 0.000 2.387 315 H HA -0.118 4.457 4.556 0.031 0.000 0.299 315 H C 1.482 176.973 175.328 0.272 0.000 1.099 315 H CA 1.819 58.011 56.048 0.240 0.000 1.315 315 H CB -0.950 29.012 29.762 0.334 0.000 1.380 315 H HN 0.326 nan 8.280 nan 0.000 0.513 316 F N -4.734 115.388 119.950 0.286 0.000 2.678 316 F HA 0.287 4.831 4.527 0.028 0.000 0.305 316 F C 0.730 176.428 175.800 -0.170 0.000 1.090 316 F CA -0.751 57.221 58.000 -0.046 0.000 1.272 316 F CB -0.168 38.742 39.000 -0.151 0.000 1.060 316 F HN -0.025 nan 8.300 nan 0.000 0.576 317 W N 2.099 123.339 121.300 -0.101 0.000 2.868 317 W HA 0.294 4.970 4.660 0.026 0.000 0.320 317 W C 0.288 176.818 176.519 0.018 0.000 1.076 317 W CA 1.066 58.379 57.345 -0.054 0.000 1.576 317 W CB 0.375 29.747 29.460 -0.146 0.000 1.030 317 W HN 0.207 nan 8.180 nan 0.000 0.558 318 T N -3.224 111.453 114.554 0.204 0.000 0.541 318 T HA -0.312 4.057 4.350 0.031 0.000 0.774 318 T C 0.424 175.218 174.700 0.157 0.000 0.992 318 T CA 0.515 62.716 62.100 0.167 0.000 4.077 318 T CB -0.843 68.129 68.868 0.174 0.000 2.303 318 T HN 0.093 nan 8.240 nan 0.000 0.398 319 M N 1.028 120.699 119.600 0.118 0.000 2.123 319 M HA -0.067 4.432 4.480 0.031 0.000 0.263 319 M C 2.770 179.137 176.300 0.111 0.000 1.069 319 M CA 2.289 57.648 55.300 0.098 0.000 1.133 319 M CB -0.495 32.148 32.600 0.073 0.000 1.356 319 M HN 0.774 nan 8.290 nan 0.000 0.415 320 Q N -0.018 119.860 119.800 0.130 0.000 2.170 320 Q HA -0.092 4.267 4.340 0.031 0.000 0.203 320 Q C 2.187 178.283 176.000 0.160 0.000 0.976 320 Q CA 1.382 57.261 55.803 0.127 0.000 0.858 320 Q CB -0.369 28.451 28.738 0.137 0.000 0.907 320 Q HN 0.684 nan 8.270 nan 0.000 0.433 321 G N -0.134 108.803 108.800 0.228 0.000 2.402 321 G HA2 -0.269 3.710 3.960 0.031 0.000 0.216 321 G HA3 -0.269 3.710 3.960 0.031 0.000 0.216 321 G C 1.457 176.496 174.900 0.232 0.000 1.162 321 G CA 0.854 46.166 45.100 0.352 0.000 0.777 321 G HN 0.321 nan 8.290 nan 0.000 0.539 322 S N -0.321 115.472 115.700 0.156 0.000 2.356 322 S HA -0.117 4.372 4.470 0.031 0.000 0.223 322 S C 2.543 177.110 174.600 -0.055 0.000 1.032 322 S CA 1.498 59.725 58.200 0.046 0.000 1.005 322 S CB -0.311 62.996 63.200 0.179 0.000 0.867 322 S HN 0.121 nan 8.310 nan 0.000 0.449 323 V N 2.371 122.235 119.914 -0.084 0.000 2.332 323 V HA -0.154 3.985 4.120 0.031 0.000 0.248 323 V C 2.659 178.645 176.094 -0.180 0.000 1.055 323 V CA 1.880 64.040 62.300 -0.233 0.000 1.038 323 V CB -0.713 31.022 31.823 -0.147 0.000 0.651 323 V HN 0.435 nan 8.190 nan 0.000 0.450 324 R N -0.437 120.058 120.500 -0.008 0.000 2.096 324 R HA -0.111 4.248 4.340 0.031 0.000 0.235 324 R C 2.207 178.560 176.300 0.089 0.000 1.127 324 R CA 1.363 57.512 56.100 0.083 0.000 0.968 324 R CB -0.473 29.992 30.300 0.275 0.000 0.861 324 R HN 0.434 nan 8.270 nan 0.000 0.440 325 V N 0.712 120.613 119.914 -0.022 0.000 2.548 325 V HA -0.169 3.970 4.120 0.031 0.000 0.249 325 V C 2.370 178.375 176.094 -0.148 0.000 1.055 325 V CA 1.761 63.962 62.300 -0.166 0.000 1.065 325 V CB -0.429 31.050 31.823 -0.574 0.000 0.681 325 V HN 0.357 nan 8.190 nan 0.000 0.462 326 A N -0.797 121.790 122.820 -0.389 0.000 1.929 326 A HA -0.218 4.121 4.320 0.031 0.000 0.216 326 A C 2.177 179.562 177.584 -0.331 0.000 1.176 326 A CA 1.479 53.102 52.037 -0.690 0.000 0.628 326 A CB -0.350 17.750 19.000 -1.501 0.000 0.816 326 A HN 0.586 nan 8.150 nan 0.000 0.444 327 Q N -1.182 118.467 119.800 -0.251 0.000 2.084 327 Q HA -0.146 4.213 4.340 0.031 0.000 0.202 327 Q C 2.196 178.109 176.000 -0.145 0.000 0.978 327 Q CA 1.617 57.334 55.803 -0.143 0.000 0.844 327 Q CB -0.273 28.393 28.738 -0.119 0.000 0.898 327 Q HN 0.771 nan 8.270 nan 0.000 0.426 328 M N -0.038 119.442 119.600 -0.200 0.000 2.149 328 M HA -0.217 4.282 4.480 0.031 0.000 0.261 328 M C 1.964 178.060 176.300 -0.340 0.000 1.064 328 M CA 1.350 56.410 55.300 -0.399 0.000 1.102 328 M CB -0.121 32.308 32.600 -0.286 0.000 1.369 328 M HN 0.361 nan 8.290 nan 0.000 0.408 329 C N -0.281 118.955 119.300 -0.108 0.000 2.432 329 C HA -0.179 4.300 4.460 0.031 0.000 0.277 329 C C 2.648 177.678 174.990 0.068 0.000 1.249 329 C CA 1.478 60.508 59.018 0.020 0.000 1.725 329 C CB -1.538 26.258 27.740 0.093 0.000 2.028 329 C HN 0.673 nan 8.230 nan 0.000 0.477 330 H N 1.224 120.252 119.070 -0.070 0.000 2.293 330 H HA -0.113 4.463 4.556 0.033 0.000 0.300 330 H C 1.998 177.314 175.328 -0.019 0.000 1.082 330 H CA 2.188 58.208 56.048 -0.045 0.000 1.308 330 H CB -0.366 29.345 29.762 -0.084 0.000 1.375 330 H HN 0.535 nan 8.280 nan 0.000 0.495 331 E N -1.012 119.098 120.200 -0.151 0.000 2.110 331 E HA -0.128 4.241 4.350 0.031 0.000 0.193 331 E C 1.126 177.812 176.600 0.143 0.000 0.988 331 E CA 1.018 57.326 56.400 -0.153 0.000 0.804 331 E CB -0.005 29.579 29.700 -0.194 0.000 0.745 331 E HN 0.432 nan 8.360 nan 0.000 0.458 332 F N -0.894 119.036 119.950 -0.034 0.000 2.727 332 F HA 0.334 4.894 4.527 0.056 0.000 0.302 332 F C 1.491 177.286 175.800 -0.008 0.000 1.097 332 F CA 0.343 58.337 58.000 -0.011 0.000 1.330 332 F CB 0.338 39.352 39.000 0.023 0.000 1.084 332 F HN 0.037 nan 8.300 nan 0.000 0.578 333 G N 1.068 109.960 108.800 0.154 0.000 2.149 333 G HA2 -0.259 3.720 3.960 0.031 0.000 0.235 333 G HA3 -0.259 3.720 3.960 0.031 0.000 0.235 333 G C 0.215 175.180 174.900 0.108 0.000 1.018 333 G CA 0.145 45.304 45.100 0.099 0.000 0.728 333 G HN 0.283 nan 8.290 nan 0.000 0.508 334 L N -0.747 120.551 121.223 0.125 0.000 2.544 334 L HA 0.769 5.128 4.340 0.031 0.000 0.256 334 L C 0.592 177.515 176.870 0.088 0.000 1.097 334 L CA -0.650 54.251 54.840 0.101 0.000 0.812 334 L CB 1.506 43.630 42.059 0.109 0.000 1.440 334 L HN 0.124 nan 8.230 nan 0.000 0.496 335 T N -0.588 114.000 114.554 0.058 0.000 2.840 335 T HA 0.214 4.582 4.350 0.031 0.000 0.287 335 T C -1.174 173.563 174.700 0.062 0.000 0.991 335 T CA -0.321 61.813 62.100 0.057 0.000 0.964 335 T CB 0.982 69.849 68.868 -0.000 0.000 0.954 335 T HN 0.415 nan 8.240 nan 0.000 0.438 336 W N 3.253 124.489 121.300 -0.106 0.000 2.261 336 W HA 0.622 5.298 4.660 0.027 0.000 0.323 336 W C 0.281 176.708 176.519 -0.154 0.000 1.243 336 W CA 0.186 57.443 57.345 -0.146 0.000 1.210 336 W CB 0.680 30.052 29.460 -0.147 0.000 1.149 336 W HN 0.814 nan 8.180 nan 0.000 0.562 337 G N 1.947 110.256 108.800 -0.818 0.000 2.949 337 G HA2 0.563 4.542 3.960 0.031 0.000 0.285 337 G HA3 0.563 4.542 3.960 0.031 0.000 0.285 337 G C -1.687 172.307 174.900 -1.511 0.000 1.395 337 G CA -0.820 43.710 45.100 -0.950 0.000 0.901 337 G HN 0.496 nan 8.290 nan 0.000 0.519 338 S N -1.328 113.785 115.700 -0.978 0.000 2.547 338 S HA 0.520 5.008 4.470 0.031 0.000 0.281 338 S C -1.142 173.228 174.600 -0.383 0.000 1.118 338 S CA -0.762 56.990 58.200 -0.745 0.000 0.947 338 S CB 1.217 63.981 63.200 -0.727 0.000 1.053 338 S HN 0.866 nan 8.310 nan 0.000 0.482 339 H N 2.250 121.149 119.070 -0.284 0.000 2.496 339 H HA 0.768 5.343 4.556 0.032 0.000 0.342 339 H C -0.650 174.696 175.328 0.030 0.000 1.170 339 H CA -0.119 55.896 56.048 -0.055 0.000 1.274 339 H CB 1.693 31.537 29.762 0.136 0.000 1.538 339 H HN 0.582 nan 8.280 nan 0.000 0.542 340 S N 3.065 118.350 115.700 -0.691 0.000 2.661 340 S HA 0.507 4.995 4.470 0.031 0.000 0.285 340 S C -1.334 173.267 174.600 0.002 0.000 1.138 340 S CA -0.861 57.264 58.200 -0.124 0.000 0.855 340 S CB 1.491 64.786 63.200 0.159 0.000 1.136 340 S HN 0.831 nan 8.310 nan 0.000 0.484 341 N N 1.193 119.939 118.700 0.076 0.000 2.416 341 N HA 0.350 5.108 4.740 0.031 0.000 0.276 341 N C -1.721 173.448 175.510 -0.568 0.000 1.261 341 N CA -0.682 52.146 53.050 -0.370 0.000 0.790 341 N CB 1.256 39.676 38.487 -0.111 0.000 1.554 341 N HN 0.734 nan 8.380 nan 0.000 0.481 342 N N 0.633 118.723 118.700 -1.017 0.000 2.219 342 N HA -0.038 4.721 4.740 0.031 0.000 0.263 342 N C -0.495 174.708 175.510 -0.512 0.000 1.269 342 N CA 1.019 53.579 53.050 -0.817 0.000 0.831 342 N CB 0.004 37.852 38.487 -1.064 0.000 1.059 342 N HN 0.552 nan 8.380 nan 0.000 0.475 343 H N -0.651 118.200 119.070 -0.365 0.000 2.960 343 H HA 0.575 5.150 4.556 0.031 0.000 0.323 343 H C -1.294 174.097 175.328 0.106 0.000 1.326 343 H CA -1.009 55.028 56.048 -0.018 0.000 1.124 343 H CB 0.441 30.274 29.762 0.119 0.000 1.853 343 H HN 0.269 nan 8.280 nan 0.000 0.536 344 F N -0.032 120.214 119.950 0.493 0.000 2.456 344 F HA 0.166 4.712 4.527 0.031 0.000 0.364 344 F C 1.552 177.423 175.800 0.119 0.000 1.092 344 F CA -0.218 58.050 58.000 0.448 0.000 1.125 344 F CB 0.641 39.835 39.000 0.323 0.000 1.543 344 F HN 0.824 nan 8.300 nan 0.000 0.504 345 D N -0.283 120.169 120.400 0.087 0.000 2.371 345 D HA -0.085 4.573 4.640 0.031 0.000 0.221 345 D C 1.615 177.725 176.300 -0.316 0.000 0.986 345 D CA 1.172 54.937 54.000 -0.392 0.000 0.899 345 D CB -0.340 40.225 40.800 -0.393 0.000 0.902 345 D HN 0.461 nan 8.370 nan 0.000 0.530 346 I N 0.228 120.743 120.570 -0.091 0.000 2.494 346 I HA -0.147 4.042 4.170 0.031 0.000 0.250 346 I C 2.307 178.337 176.117 -0.146 0.000 1.112 346 I CA 0.376 61.596 61.300 -0.133 0.000 1.438 346 I CB -0.080 37.901 38.000 -0.033 0.000 1.111 346 I HN -0.108 nan 8.210 nan 0.000 0.431 347 S N 1.029 116.719 115.700 -0.017 0.000 2.382 347 S HA -0.162 4.327 4.470 0.031 0.000 0.228 347 S C 1.936 176.210 174.600 -0.542 0.000 1.027 347 S CA 1.204 59.412 58.200 0.013 0.000 0.991 347 S CB -0.340 62.970 63.200 0.184 0.000 0.823 347 S HN 0.285 nan 8.310 nan 0.000 0.469 348 L N 2.060 122.864 121.223 -0.699 0.000 2.013 348 L HA -0.121 4.238 4.340 0.031 0.000 0.212 348 L C 2.321 178.597 176.870 -0.991 0.000 1.073 348 L CA 2.179 56.332 54.840 -1.145 0.000 0.753 348 L CB -1.116 40.441 42.059 -0.837 0.000 0.890 348 L HN 0.249 nan 8.230 nan 0.000 0.432 349 A N -0.846 121.498 122.820 -0.793 0.000 1.902 349 A HA -0.243 4.096 4.320 0.031 0.000 0.217 349 A C 2.269 179.777 177.584 -0.127 0.000 1.181 349 A CA 2.215 53.916 52.037 -0.559 0.000 0.623 349 A CB -0.574 18.042 19.000 -0.640 0.000 0.818 349 A HN 0.562 nan 8.150 nan 0.000 0.443 350 M N -0.827 118.659 119.600 -0.189 0.000 2.067 350 M HA -0.107 4.392 4.480 0.031 0.000 0.260 350 M C 2.128 178.450 176.300 0.036 0.000 1.069 350 M CA 2.210 57.484 55.300 -0.043 0.000 1.117 350 M CB -0.653 31.907 32.600 -0.066 0.000 1.334 350 M HN 0.695 nan 8.290 nan 0.000 0.407 351 F N -1.385 118.559 119.950 -0.010 0.000 2.558 351 F HA 0.057 4.604 4.527 0.032 0.000 0.298 351 F C 2.009 177.856 175.800 0.079 0.000 1.119 351 F CA 0.633 58.646 58.000 0.021 0.000 1.451 351 F CB -1.282 37.710 39.000 -0.013 0.000 1.091 351 F HN -0.087 nan 8.300 nan 0.000 0.563 352 T N -0.118 114.499 114.554 0.105 0.000 2.737 352 T HA -0.169 4.200 4.350 0.031 0.000 0.265 352 T C 1.441 176.169 174.700 0.047 0.000 1.038 352 T CA 2.177 64.350 62.100 0.121 0.000 1.144 352 T CB -0.521 68.403 68.868 0.093 0.000 0.866 352 T HN 0.457 nan 8.240 nan 0.000 0.434 353 H N -0.018 119.121 119.070 0.114 0.000 2.387 353 H HA 0.035 4.610 4.556 0.031 0.000 0.299 353 H C 2.252 177.615 175.328 0.059 0.000 1.090 353 H CA 1.040 57.132 56.048 0.073 0.000 1.332 353 H CB -0.295 29.495 29.762 0.046 0.000 1.386 353 H HN 0.097 nan 8.280 nan 0.000 0.516 354 V N 0.430 120.468 119.914 0.206 0.000 2.270 354 V HA -0.253 3.886 4.120 0.031 0.000 0.245 354 V C 2.538 178.679 176.094 0.080 0.000 1.043 354 V CA 1.714 64.102 62.300 0.148 0.000 1.014 354 V CB -0.898 31.054 31.823 0.215 0.000 0.645 354 V HN 0.587 nan 8.190 nan 0.000 0.447 355 A N -0.068 122.898 122.820 0.244 0.000 1.972 355 A HA -0.101 4.237 4.320 0.031 0.000 0.219 355 A C 2.341 179.933 177.584 0.014 0.000 1.169 355 A CA 1.852 54.021 52.037 0.220 0.000 0.635 355 A CB -0.724 18.524 19.000 0.413 0.000 0.810 355 A HN 0.601 nan 8.150 nan 0.000 0.446 356 A N -0.801 122.027 122.820 0.014 0.000 2.125 356 A HA 0.252 4.590 4.320 0.031 0.000 0.219 356 A C 2.003 179.547 177.584 -0.066 0.000 1.156 356 A CA 1.725 53.743 52.037 -0.032 0.000 0.671 356 A CB -0.488 18.486 19.000 -0.043 0.000 0.794 356 A HN 1.107 nan 8.150 nan 0.000 0.459 357 A N -1.330 121.427 122.820 -0.104 0.000 2.390 357 A HA 0.660 4.999 4.320 0.031 0.000 0.232 357 A C 1.063 178.485 177.584 -0.271 0.000 1.233 357 A CA 0.560 52.511 52.037 -0.144 0.000 0.907 357 A CB -0.336 18.610 19.000 -0.090 0.000 0.967 357 A HN 0.868 nan 8.150 nan 0.000 0.512 358 A N 2.136 124.716 122.820 -0.399 0.000 2.396 358 A HA 0.586 4.925 4.320 0.031 0.000 0.279 358 A C -2.566 174.788 177.584 -0.383 0.000 1.165 358 A CA -1.214 50.454 52.037 -0.615 0.000 0.824 358 A CB -0.158 18.265 19.000 -0.962 0.000 1.100 358 A HN 0.246 nan 8.150 nan 0.000 0.516 359 P HA 0.533 nan 4.420 nan 0.000 0.279 359 P C 0.824 177.795 177.300 -0.549 0.000 1.252 359 P CA 1.095 63.950 63.100 -0.408 0.000 0.811 359 P CB 1.140 32.595 31.700 -0.407 0.000 1.035 360 G N 0.600 109.063 108.800 -0.561 0.000 2.525 360 G HA2 -0.198 3.781 3.960 0.031 0.000 0.248 360 G HA3 -0.198 3.781 3.960 0.031 0.000 0.248 360 G C -0.675 174.136 174.900 -0.148 0.000 1.238 360 G CA -0.358 44.481 45.100 -0.434 0.000 0.926 360 G HN 0.801 nan 8.290 nan 0.000 0.574 361 K N 1.321 121.701 120.400 -0.034 0.000 2.262 361 K HA 0.526 4.864 4.320 0.031 0.000 0.282 361 K C 0.489 177.115 176.600 0.044 0.000 1.066 361 K CA -0.362 55.934 56.287 0.016 0.000 0.901 361 K CB -0.016 32.511 32.500 0.044 0.000 1.089 361 K HN 0.765 nan 8.250 nan 0.000 0.476 362 I N -0.007 120.599 120.570 0.060 0.000 2.693 362 I HA 0.380 4.569 4.170 0.031 0.000 0.303 362 I C 0.364 176.518 176.117 0.061 0.000 1.025 362 I CA -0.906 60.466 61.300 0.121 0.000 1.086 362 I CB 1.846 39.990 38.000 0.241 0.000 1.268 362 I HN 0.310 nan 8.210 nan 0.000 0.440 363 T N 2.431 116.992 114.554 0.012 0.000 2.788 363 T HA 0.548 4.917 4.350 0.031 0.000 0.287 363 T C 0.273 174.945 174.700 -0.046 0.000 1.007 363 T CA -0.109 61.964 62.100 -0.045 0.000 1.005 363 T CB 0.771 69.551 68.868 -0.146 0.000 1.012 363 T HN 0.842 nan 8.240 nan 0.000 0.530 364 A N 3.295 126.090 122.820 -0.043 0.000 2.440 364 A HA 0.453 4.792 4.320 0.031 0.000 0.251 364 A C 0.277 177.789 177.584 -0.119 0.000 1.089 364 A CA -0.519 51.487 52.037 -0.053 0.000 0.779 364 A CB -0.201 18.762 19.000 -0.061 0.000 1.022 364 A HN 0.697 nan 8.150 nan 0.000 0.492 365 I N 2.601 123.103 120.570 -0.113 0.000 2.533 365 I HA 0.062 4.250 4.170 0.031 0.000 0.284 365 I C 0.076 176.052 176.117 -0.234 0.000 1.109 365 I CA -0.336 60.842 61.300 -0.202 0.000 1.412 365 I CB -0.046 37.892 38.000 -0.104 0.000 1.396 365 I HN 0.545 nan 8.210 nan 0.000 0.543 366 D N 4.201 124.410 120.400 -0.318 0.000 2.414 366 D HA 0.317 4.975 4.640 0.031 0.000 0.242 366 D C 0.441 176.616 176.300 -0.208 0.000 1.129 366 D CA 0.525 54.348 54.000 -0.295 0.000 0.885 366 D CB 0.777 41.392 40.800 -0.308 0.000 1.198 366 D HN 0.553 nan 8.370 nan 0.000 0.437 367 T N 0.560 115.155 114.554 0.068 0.000 3.012 367 T HA 0.234 4.603 4.350 0.031 0.000 0.330 367 T C -0.428 174.591 174.700 0.530 0.000 1.321 367 T CA -0.546 61.788 62.100 0.390 0.000 1.067 367 T CB 0.704 69.938 68.868 0.608 0.000 1.235 367 T HN 0.380 nan 8.240 nan 0.000 0.479 368 H N 2.384 121.804 119.070 0.583 0.000 2.575 368 H HA 0.281 4.855 4.556 0.031 0.000 0.267 368 H C 1.553 177.088 175.328 0.345 0.000 0.966 368 H CA 0.207 56.512 56.048 0.427 0.000 1.165 368 H CB 0.251 30.094 29.762 0.134 0.000 1.433 368 H HN 0.630 nan 8.280 nan 0.000 0.544 369 W N 2.225 123.640 121.300 0.192 0.000 2.274 369 W HA -0.348 4.331 4.660 0.031 0.000 0.314 369 W C 1.556 178.110 176.519 0.059 0.000 1.254 369 W CA 2.174 59.532 57.345 0.022 0.000 1.265 369 W CB -0.278 29.293 29.460 0.185 0.000 1.141 369 W HN 0.389 nan 8.180 nan 0.000 0.505 370 I N -2.121 118.401 120.570 -0.080 0.000 2.399 370 I HA -0.271 3.918 4.170 0.031 0.000 0.254 370 I C 1.932 178.088 176.117 0.064 0.000 1.146 370 I CA 1.989 63.129 61.300 -0.268 0.000 1.412 370 I CB -1.359 36.291 38.000 -0.583 0.000 1.076 370 I HN -0.071 nan 8.210 nan 0.000 0.432 371 W N 0.951 122.303 121.300 0.088 0.000 2.467 371 W HA -0.040 4.638 4.660 0.030 0.000 0.275 371 W C 2.335 178.750 176.519 -0.172 0.000 1.239 371 W CA 0.494 57.834 57.345 -0.009 0.000 1.266 371 W CB -0.308 29.083 29.460 -0.116 0.000 1.112 371 W HN 0.160 nan 8.180 nan 0.000 0.576 372 Q N -0.267 119.445 119.800 -0.147 0.000 2.352 372 Q HA 0.056 4.415 4.340 0.031 0.000 0.212 372 Q C 0.861 176.504 176.000 -0.595 0.000 0.888 372 Q CA 0.360 55.972 55.803 -0.318 0.000 0.934 372 Q CB -0.044 28.469 28.738 -0.375 0.000 1.093 372 Q HN 0.024 nan 8.270 nan 0.000 0.523 373 E N -0.423 119.273 120.200 -0.841 0.000 2.398 373 E HA 0.222 4.591 4.350 0.031 0.000 0.263 373 E C 0.693 177.169 176.600 -0.208 0.000 1.046 373 E CA 0.961 56.908 56.400 -0.755 0.000 0.908 373 E CB 0.543 29.866 29.700 -0.628 0.000 0.963 373 E HN 0.320 nan 8.360 nan 0.000 0.431 374 G N 4.338 113.094 108.800 -0.074 0.000 2.659 374 G HA2 -0.325 3.654 3.960 0.031 0.000 0.212 374 G HA3 -0.325 3.654 3.960 0.031 0.000 0.212 374 G C 0.652 175.477 174.900 -0.125 0.000 1.226 374 G CA 0.481 45.518 45.100 -0.105 0.000 0.739 374 G HN 0.622 nan 8.290 nan 0.000 0.528 375 N N 1.251 119.846 118.700 -0.176 0.000 2.205 375 N HA 0.231 4.990 4.740 0.031 0.000 0.201 375 N C 0.428 175.972 175.510 0.056 0.000 1.128 375 N CA 0.468 53.473 53.050 -0.074 0.000 0.867 375 N CB 0.310 38.716 38.487 -0.134 0.000 0.996 375 N HN 0.679 nan 8.380 nan 0.000 0.503 376 Q N 0.543 120.412 119.800 0.114 0.000 2.359 376 Q HA 0.518 4.876 4.340 0.031 0.000 0.274 376 Q C -0.890 175.365 176.000 0.426 0.000 1.074 376 Q CA -0.834 55.142 55.803 0.288 0.000 0.810 376 Q CB 3.094 32.045 28.738 0.354 0.000 1.342 376 Q HN 0.347 nan 8.270 nan 0.000 0.427 377 R N 1.437 122.204 120.500 0.445 0.000 2.687 377 R HA 0.345 4.704 4.340 0.031 0.000 0.265 377 R C -1.296 175.138 176.300 0.222 0.000 1.048 377 R CA -0.664 55.699 56.100 0.439 0.000 0.884 377 R CB 0.434 30.946 30.300 0.354 0.000 1.258 377 R HN 0.700 nan 8.270 nan 0.000 0.469 378 L N 0.436 121.734 121.223 0.124 0.000 2.701 378 L HA 0.226 4.585 4.340 0.031 0.000 0.238 378 L C 0.529 177.389 176.870 -0.017 0.000 1.106 378 L CA 0.259 55.064 54.840 -0.058 0.000 0.898 378 L CB 1.018 42.928 42.059 -0.247 0.000 1.188 378 L HN 0.881 nan 8.230 nan 0.000 0.508 379 T N -4.450 110.124 114.554 0.034 0.000 2.942 379 T HA 0.346 4.715 4.350 0.031 0.000 0.289 379 T C 0.844 175.580 174.700 0.059 0.000 1.044 379 T CA -0.846 61.267 62.100 0.021 0.000 1.023 379 T CB 2.167 71.025 68.868 -0.016 0.000 1.123 379 T HN -0.107 nan 8.240 nan 0.000 0.512 380 K N 0.621 121.053 120.400 0.052 0.000 2.026 380 K HA -0.038 4.301 4.320 0.031 0.000 0.208 380 K C 0.345 177.003 176.600 0.097 0.000 1.048 380 K CA 1.385 57.713 56.287 0.068 0.000 0.929 380 K CB -0.071 32.462 32.500 0.055 0.000 0.713 380 K HN 0.691 nan 8.250 nan 0.000 0.439 381 E N 1.288 121.554 120.200 0.111 0.000 2.795 381 E HA 0.198 4.566 4.350 0.031 0.000 0.226 381 E C -2.608 174.111 176.600 0.199 0.000 1.088 381 E CA -1.897 54.592 56.400 0.149 0.000 0.812 381 E CB 1.380 31.162 29.700 0.137 0.000 1.328 381 E HN 0.064 nan 8.360 nan 0.000 0.410 382 P HA -0.071 nan 4.420 nan 0.000 0.265 382 P C -0.412 177.083 177.300 0.324 0.000 1.187 382 P CA 0.066 63.280 63.100 0.190 0.000 0.766 382 P CB 0.342 32.228 31.700 0.311 0.000 0.820 383 F N 1.469 121.397 119.950 -0.036 0.000 2.563 383 F HA 0.089 4.635 4.527 0.031 0.000 0.363 383 F C 1.489 177.319 175.800 0.051 0.000 1.123 383 F CA 0.035 58.018 58.000 -0.029 0.000 1.307 383 F CB -0.322 38.606 39.000 -0.119 0.000 1.115 383 F HN 0.322 nan 8.300 nan 0.000 0.592 384 E N 2.867 123.210 120.200 0.239 0.000 2.202 384 E HA 0.461 4.830 4.350 0.031 0.000 0.272 384 E C -0.844 175.869 176.600 0.188 0.000 0.951 384 E CA -0.764 55.782 56.400 0.244 0.000 0.813 384 E CB 2.200 32.011 29.700 0.185 0.000 1.151 384 E HN 0.355 nan 8.360 nan 0.000 0.398 385 I N 2.825 123.540 120.570 0.241 0.000 2.307 385 I HA 0.218 4.407 4.170 0.031 0.000 0.289 385 I C -0.288 175.874 176.117 0.076 0.000 1.021 385 I CA -0.263 61.124 61.300 0.145 0.000 1.224 385 I CB 0.413 38.481 38.000 0.114 0.000 1.376 385 I HN 0.169 nan 8.210 nan 0.000 0.470 386 K N 4.692 125.087 120.400 -0.009 0.000 2.463 386 K HA 0.493 4.832 4.320 0.031 0.000 0.255 386 K C 0.492 177.032 176.600 -0.100 0.000 0.942 386 K CA -0.653 55.595 56.287 -0.065 0.000 0.814 386 K CB 1.993 34.468 32.500 -0.041 0.000 1.122 386 K HN 0.820 nan 8.250 nan 0.000 0.425 387 G N 1.782 110.486 108.800 -0.160 0.000 2.198 387 G HA2 -0.261 3.717 3.960 0.031 0.000 0.260 387 G HA3 -0.261 3.717 3.960 0.031 0.000 0.260 387 G C 0.725 175.552 174.900 -0.122 0.000 1.025 387 G CA 0.583 45.602 45.100 -0.134 0.000 0.769 387 G HN 1.160 nan 8.290 nan 0.000 0.507 388 G N -2.136 106.525 108.800 -0.231 0.000 2.143 388 G HA2 -0.139 3.840 3.960 0.031 0.000 0.248 388 G HA3 -0.139 3.840 3.960 0.031 0.000 0.248 388 G C 0.194 175.094 174.900 -0.001 0.000 0.991 388 G CA 0.803 45.811 45.100 -0.153 0.000 0.689 388 G HN 1.490 nan 8.290 nan 0.000 0.522 389 L N -0.485 120.726 121.223 -0.020 0.000 2.370 389 L HA 0.762 5.121 4.340 0.031 0.000 0.266 389 L C -0.084 176.799 176.870 0.022 0.000 1.002 389 L CA -1.391 53.458 54.840 0.015 0.000 0.818 389 L CB 2.519 44.575 42.059 -0.006 0.000 1.325 389 L HN -0.082 nan 8.230 nan 0.000 0.418 390 V N 1.978 121.914 119.914 0.037 0.000 2.448 390 V HA 0.333 4.471 4.120 0.031 0.000 0.295 390 V C -0.353 175.706 176.094 -0.060 0.000 1.025 390 V CA -0.850 61.460 62.300 0.017 0.000 0.859 390 V CB 1.621 33.500 31.823 0.093 0.000 0.988 390 V HN 0.619 nan 8.190 nan 0.000 0.431 391 Q N 3.010 122.732 119.800 -0.130 0.000 2.304 391 Q HA 0.315 4.674 4.340 0.031 0.000 0.260 391 Q C -0.325 175.499 176.000 -0.293 0.000 0.965 391 Q CA -0.221 55.477 55.803 -0.175 0.000 0.898 391 Q CB 1.666 30.303 28.738 -0.168 0.000 1.196 391 Q HN 0.542 nan 8.270 nan 0.000 0.402 392 V N 6.062 125.834 119.914 -0.237 0.000 2.427 392 V HA 0.155 4.293 4.120 0.031 0.000 0.268 392 V C -1.855 174.087 176.094 -0.254 0.000 1.046 392 V CA -1.329 60.795 62.300 -0.294 0.000 0.970 392 V CB 0.471 32.169 31.823 -0.209 0.000 1.001 392 V HN 0.628 nan 8.190 nan 0.000 0.476 393 P HA 0.211 nan 4.420 nan 0.000 0.272 393 P C 0.490 177.776 177.300 -0.023 0.000 1.223 393 P CA -0.271 62.736 63.100 -0.155 0.000 0.784 393 P CB 1.141 32.765 31.700 -0.127 0.000 0.923 394 E N 0.738 120.925 120.200 -0.022 0.000 2.250 394 E HA -0.032 4.337 4.350 0.031 0.000 0.192 394 E C 0.543 177.153 176.600 0.017 0.000 0.986 394 E CA 0.545 56.946 56.400 0.001 0.000 0.849 394 E CB -0.124 29.566 29.700 -0.017 0.000 0.797 394 E HN 0.555 nan 8.360 nan 0.000 0.482 395 K N 1.921 122.330 120.400 0.016 0.000 2.440 395 K HA 0.104 4.442 4.320 0.031 0.000 0.270 395 K C -2.450 174.158 176.600 0.014 0.000 0.980 395 K CA -1.294 55.000 56.287 0.011 0.000 0.953 395 K CB -0.301 32.205 32.500 0.010 0.000 0.925 395 K HN -0.273 nan 8.250 nan 0.000 0.497 396 P HA 0.005 nan 4.420 nan 0.000 0.267 396 P C 0.560 177.815 177.300 -0.075 0.000 1.200 396 P CA 0.978 64.046 63.100 -0.054 0.000 0.772 396 P CB 0.550 32.206 31.700 -0.075 0.000 0.855 397 G N 1.435 110.166 108.800 -0.114 0.000 2.562 397 G HA2 -0.292 3.687 3.960 0.031 0.000 0.250 397 G HA3 -0.292 3.687 3.960 0.031 0.000 0.250 397 G C 0.649 175.416 174.900 -0.222 0.000 1.269 397 G CA 0.016 45.023 45.100 -0.154 0.000 0.919 397 G HN 0.474 nan 8.290 nan 0.000 0.574 398 L N 1.873 122.988 121.223 -0.180 0.000 2.465 398 L HA 0.302 4.661 4.340 0.031 0.000 0.224 398 L C 2.437 179.414 176.870 0.178 0.000 1.145 398 L CA 1.232 55.986 54.840 -0.142 0.000 0.834 398 L CB -0.569 41.442 42.059 -0.080 0.000 0.944 398 L HN 2.139 nan 8.230 nan 0.000 0.451 399 G N 0.758 109.634 108.800 0.126 0.000 2.176 399 G HA2 -0.238 3.741 3.960 0.031 0.000 0.252 399 G HA3 -0.238 3.741 3.960 0.031 0.000 0.252 399 G C 0.136 175.181 174.900 0.242 0.000 1.024 399 G CA 0.339 45.566 45.100 0.212 0.000 0.755 399 G HN 0.328 nan 8.290 nan 0.000 0.507 400 V N -4.043 115.936 119.914 0.108 0.000 2.960 400 V HA 0.948 5.087 4.120 0.031 0.000 0.315 400 V C -0.376 175.730 176.094 0.020 0.000 1.087 400 V CA -1.390 60.940 62.300 0.051 0.000 0.982 400 V CB 2.246 34.027 31.823 -0.070 0.000 1.039 400 V HN 0.233 nan 8.190 nan 0.000 0.437 401 E N 2.435 122.646 120.200 0.018 0.000 2.235 401 E HA 0.449 4.818 4.350 0.031 0.000 0.252 401 E C -0.849 175.751 176.600 -0.001 0.000 0.886 401 E CA -0.614 55.791 56.400 0.009 0.000 0.767 401 E CB 2.415 32.128 29.700 0.021 0.000 1.205 401 E HN 0.810 nan 8.360 nan 0.000 0.421 402 I N 2.459 123.020 120.570 -0.016 0.000 2.775 402 I HA -0.093 4.096 4.170 0.031 0.000 0.290 402 I C -0.014 176.093 176.117 -0.017 0.000 1.203 402 I CA 0.744 62.029 61.300 -0.027 0.000 1.433 402 I CB 0.388 38.365 38.000 -0.038 0.000 1.354 402 I HN 0.433 nan 8.210 nan 0.000 0.579 403 D N 8.151 128.539 120.400 -0.019 0.000 2.485 403 D HA 0.112 4.771 4.640 0.031 0.000 0.229 403 D C 0.838 177.123 176.300 -0.026 0.000 1.101 403 D CA -0.412 53.583 54.000 -0.008 0.000 0.906 403 D CB 0.972 41.778 40.800 0.010 0.000 1.019 403 D HN 0.482 nan 8.370 nan 0.000 0.516 404 M N 1.714 121.298 119.600 -0.026 0.000 2.202 404 M HA -0.128 4.371 4.480 0.031 0.000 0.262 404 M C 1.054 177.338 176.300 -0.027 0.000 1.063 404 M CA 1.080 56.358 55.300 -0.035 0.000 1.097 404 M CB -0.446 32.136 32.600 -0.030 0.000 1.382 404 M HN 0.335 nan 8.290 nan 0.000 0.413 405 D N -0.129 120.263 120.400 -0.012 0.000 2.084 405 D HA -0.147 4.512 4.640 0.031 0.000 0.194 405 D C 2.147 178.445 176.300 -0.004 0.000 0.990 405 D CA 1.010 55.008 54.000 -0.003 0.000 0.826 405 D CB -0.179 40.626 40.800 0.008 0.000 0.971 405 D HN 0.308 nan 8.370 nan 0.000 0.453 406 Q N 0.489 120.286 119.800 -0.005 0.000 2.096 406 Q HA -0.095 4.264 4.340 0.031 0.000 0.204 406 Q C 2.514 178.482 176.000 -0.053 0.000 0.982 406 Q CA 0.551 56.349 55.803 -0.008 0.000 0.850 406 Q CB -0.567 28.172 28.738 0.002 0.000 0.901 406 Q HN 0.213 nan 8.270 nan 0.000 0.422 407 V N 0.991 120.857 119.914 -0.080 0.000 2.255 407 V HA -0.288 3.851 4.120 0.031 0.000 0.247 407 V C 2.376 178.430 176.094 -0.067 0.000 1.051 407 V CA 1.624 63.850 62.300 -0.123 0.000 1.018 407 V CB -0.504 31.245 31.823 -0.122 0.000 0.641 407 V HN 0.330 nan 8.190 nan 0.000 0.445 408 M N -0.357 119.227 119.600 -0.027 0.000 2.108 408 M HA -0.166 4.332 4.480 0.031 0.000 0.261 408 M C 2.105 178.431 176.300 0.043 0.000 1.066 408 M CA 1.642 56.961 55.300 0.031 0.000 1.107 408 M CB -1.244 31.367 32.600 0.019 0.000 1.356 408 M HN 0.341 nan 8.290 nan 0.000 0.406 409 K N -0.148 120.260 120.400 0.014 0.000 2.097 409 K HA -0.049 4.290 4.320 0.031 0.000 0.206 409 K C 2.059 178.663 176.600 0.007 0.000 1.049 409 K CA 1.400 57.696 56.287 0.015 0.000 0.933 409 K CB -0.236 32.280 32.500 0.028 0.000 0.717 409 K HN 0.309 nan 8.250 nan 0.000 0.442 410 A N 0.964 123.775 122.820 -0.014 0.000 1.930 410 A HA -0.197 4.142 4.320 0.031 0.000 0.217 410 A C 1.941 179.523 177.584 -0.003 0.000 1.175 410 A CA 1.572 53.585 52.037 -0.040 0.000 0.627 410 A CB -0.633 18.264 19.000 -0.173 0.000 0.815 410 A HN 0.329 nan 8.150 nan 0.000 0.443 411 H N 0.318 119.332 119.070 -0.093 0.000 2.321 411 H HA -0.085 4.490 4.556 0.031 0.000 0.300 411 H C 1.882 177.210 175.328 -0.001 0.000 1.087 411 H CA 2.129 58.132 56.048 -0.076 0.000 1.319 411 H CB -0.208 29.496 29.762 -0.097 0.000 1.379 411 H HN 0.616 nan 8.280 nan 0.000 0.501 412 E N -0.357 119.752 120.200 -0.152 0.000 2.085 412 E HA -0.158 4.210 4.350 0.031 0.000 0.194 412 E C 2.241 178.749 176.600 -0.154 0.000 0.994 412 E CA 1.125 57.416 56.400 -0.181 0.000 0.801 412 E CB -0.199 29.452 29.700 -0.082 0.000 0.743 412 E HN 0.334 nan 8.360 nan 0.000 0.453 413 L N 0.325 121.486 121.223 -0.102 0.000 2.079 413 L HA -0.213 4.145 4.340 0.031 0.000 0.210 413 L C 2.222 179.000 176.870 -0.153 0.000 1.081 413 L CA 1.678 56.440 54.840 -0.129 0.000 0.752 413 L CB -0.536 41.414 42.059 -0.181 0.000 0.896 413 L HN 0.151 nan 8.230 nan 0.000 0.433 414 Y N -0.152 119.994 120.300 -0.258 0.000 2.097 414 Y HA -0.304 4.264 4.550 0.031 0.000 0.282 414 Y C 2.593 178.358 175.900 -0.224 0.000 1.152 414 Y CA 2.190 60.151 58.100 -0.232 0.000 1.136 414 Y CB -0.192 38.171 38.460 -0.162 0.000 0.975 414 Y HN 0.305 nan 8.280 nan 0.000 0.498 415 Q N 0.752 120.496 119.800 -0.093 0.000 2.030 415 Q HA -0.282 4.077 4.340 0.031 0.000 0.204 415 Q C 2.282 178.148 176.000 -0.222 0.000 0.986 415 Q CA 2.077 57.778 55.803 -0.171 0.000 0.843 415 Q CB -0.663 27.930 28.738 -0.241 0.000 0.904 415 Q HN 0.547 nan 8.270 nan 0.000 0.420 416 K N 0.365 120.619 120.400 -0.243 0.000 2.089 416 K HA -0.199 4.140 4.320 0.031 0.000 0.210 416 K C 1.495 177.811 176.600 -0.474 0.000 1.048 416 K CA 1.563 57.645 56.287 -0.343 0.000 0.926 416 K CB -0.106 32.168 32.500 -0.377 0.000 0.714 416 K HN 0.384 nan 8.250 nan 0.000 0.448 417 H N -1.135 117.738 119.070 -0.328 0.000 2.539 417 H HA 0.120 4.695 4.556 0.031 0.000 0.269 417 H C 0.608 175.768 175.328 -0.281 0.000 0.980 417 H CA 0.472 56.335 56.048 -0.309 0.000 1.152 417 H CB 0.562 30.073 29.762 -0.419 0.000 1.407 417 H HN 0.535 nan 8.280 nan 0.000 0.564 418 G N 1.999 110.653 108.800 -0.243 0.000 2.338 418 G HA2 -0.280 3.699 3.960 0.031 0.000 0.296 418 G HA3 -0.280 3.699 3.960 0.031 0.000 0.296 418 G C 0.098 174.797 174.900 -0.336 0.000 1.040 418 G CA 0.110 45.060 45.100 -0.249 0.000 1.004 418 G HN 0.257 nan 8.290 nan 0.000 0.509 419 L N -0.794 120.053 121.223 -0.627 0.000 2.454 419 L HA 0.793 5.152 4.340 0.031 0.000 0.256 419 L C 1.374 177.807 176.870 -0.729 0.000 1.136 419 L CA 0.112 54.560 54.840 -0.654 0.000 0.804 419 L CB 1.236 42.914 42.059 -0.636 0.000 1.181 419 L HN 0.441 nan 8.230 nan 0.000 0.469 420 G N -0.601 108.022 108.800 -0.295 0.000 3.078 420 G HA2 0.503 4.482 3.960 0.031 0.000 0.131 420 G HA3 0.503 4.482 3.960 0.031 0.000 0.131 420 G C -1.400 173.518 174.900 0.030 0.000 1.219 420 G CA 0.161 45.239 45.100 -0.036 0.000 1.319 420 G HN 0.760 nan 8.290 nan 0.000 0.653 421 A N 0.274 123.104 122.820 0.017 0.000 2.388 421 A HA 0.644 4.983 4.320 0.031 0.000 0.257 421 A C 0.750 178.306 177.584 -0.046 0.000 1.095 421 A CA -0.081 51.956 52.037 0.001 0.000 0.791 421 A CB 0.227 19.250 19.000 0.038 0.000 1.029 421 A HN 0.791 nan 8.150 nan 0.000 0.489 422 R N 1.028 121.445 120.500 -0.139 0.000 2.537 422 R HA 0.078 4.437 4.340 0.031 0.000 0.281 422 R C -1.180 175.043 176.300 -0.128 0.000 0.988 422 R CA 0.831 56.769 56.100 -0.271 0.000 1.077 422 R CB 0.136 29.999 30.300 -0.728 0.000 0.932 422 R HN 0.720 nan 8.270 nan 0.000 0.409 423 D N 2.797 123.149 120.400 -0.080 0.000 2.386 423 D HA 0.155 4.814 4.640 0.031 0.000 0.247 423 D C -0.861 175.461 176.300 0.036 0.000 1.336 423 D CA -0.612 53.407 54.000 0.031 0.000 0.976 423 D CB 1.315 42.144 40.800 0.048 0.000 1.257 423 D HN 0.490 nan 8.370 nan 0.000 0.570 424 D N 2.255 122.707 120.400 0.087 0.000 2.349 424 D HA 0.129 4.787 4.640 0.031 0.000 0.215 424 D C 1.784 178.144 176.300 0.100 0.000 1.016 424 D CA 0.436 54.485 54.000 0.080 0.000 0.870 424 D CB 0.436 41.307 40.800 0.119 0.000 0.917 424 D HN 0.470 nan 8.370 nan 0.000 0.524 425 A N 0.732 123.684 122.820 0.219 0.000 2.016 425 A HA -0.067 4.272 4.320 0.031 0.000 0.217 425 A C 2.006 179.689 177.584 0.164 0.000 1.162 425 A CA 0.551 52.801 52.037 0.355 0.000 0.662 425 A CB -0.330 18.926 19.000 0.426 0.000 0.812 425 A HN 0.120 nan 8.150 nan 0.000 0.450 426 M N 0.413 120.069 119.600 0.092 0.000 2.180 426 M HA -0.159 4.340 4.480 0.031 0.000 0.260 426 M C 2.147 178.449 176.300 0.004 0.000 1.071 426 M CA 2.411 57.731 55.300 0.032 0.000 1.096 426 M CB -1.496 31.134 32.600 0.049 0.000 1.276 426 M HN 0.368 nan 8.290 nan 0.000 0.426 427 G N 0.761 109.612 108.800 0.085 0.000 2.503 427 G HA2 -0.266 3.713 3.960 0.031 0.000 0.221 427 G HA3 -0.266 3.713 3.960 0.031 0.000 0.221 427 G C 1.422 176.365 174.900 0.072 0.000 1.131 427 G CA 1.168 46.381 45.100 0.189 0.000 0.756 427 G HN 0.465 nan 8.290 nan 0.000 0.572 428 M N 0.582 120.119 119.600 -0.106 0.000 2.202 428 M HA -0.078 4.421 4.480 0.031 0.000 0.262 428 M C 2.632 178.868 176.300 -0.107 0.000 1.063 428 M CA 0.920 56.060 55.300 -0.266 0.000 1.097 428 M CB -0.982 31.157 32.600 -0.768 0.000 1.382 428 M HN 0.286 nan 8.290 nan 0.000 0.413 429 Q N -0.618 119.120 119.800 -0.103 0.000 2.181 429 Q HA -0.163 4.196 4.340 0.031 0.000 0.205 429 Q C 1.934 177.840 176.000 -0.157 0.000 0.980 429 Q CA 1.641 57.361 55.803 -0.139 0.000 0.862 429 Q CB -0.987 27.605 28.738 -0.243 0.000 0.905 429 Q HN 0.616 nan 8.270 nan 0.000 0.429 430 Y N 0.526 120.842 120.300 0.027 0.000 2.421 430 Y HA -0.117 4.452 4.550 0.031 0.000 0.292 430 Y C 2.179 178.084 175.900 0.007 0.000 1.136 430 Y CA 0.505 58.618 58.100 0.021 0.000 1.255 430 Y CB -0.039 38.435 38.460 0.024 0.000 0.991 430 Y HN 0.022 nan 8.280 nan 0.000 0.552 431 L N -1.146 120.138 121.223 0.102 0.000 2.269 431 L HA 0.175 4.534 4.340 0.031 0.000 0.200 431 L C 0.195 177.089 176.870 0.041 0.000 1.069 431 L CA 0.497 55.362 54.840 0.042 0.000 0.804 431 L CB 0.237 42.279 42.059 -0.029 0.000 0.987 431 L HN -0.037 nan 8.230 nan 0.000 0.468 432 I N 1.146 121.744 120.570 0.046 0.000 2.493 432 I HA 0.280 4.469 4.170 0.031 0.000 0.279 432 I C -2.487 173.710 176.117 0.134 0.000 1.045 432 I CA -1.883 59.484 61.300 0.111 0.000 1.106 432 I CB 1.854 39.972 38.000 0.197 0.000 1.216 432 I HN -0.234 nan 8.210 nan 0.000 0.459 433 P HA 0.075 nan 4.420 nan 0.000 0.262 433 P C 0.866 178.219 177.300 0.088 0.000 1.199 433 P CA 0.648 63.787 63.100 0.066 0.000 0.763 433 P CB 0.483 32.210 31.700 0.045 0.000 0.790 434 G N 2.047 110.899 108.800 0.086 0.000 2.160 434 G HA2 -0.251 3.728 3.960 0.031 0.000 0.244 434 G HA3 -0.251 3.728 3.960 0.031 0.000 0.244 434 G C -0.147 174.832 174.900 0.133 0.000 1.022 434 G CA -0.535 44.614 45.100 0.083 0.000 0.741 434 G HN 0.526 nan 8.290 nan 0.000 0.508 435 W N 1.885 123.184 121.300 -0.001 0.000 2.231 435 W HA 0.458 5.137 4.660 0.030 0.000 0.341 435 W C 0.959 177.501 176.519 0.037 0.000 1.298 435 W CA 1.206 58.563 57.345 0.020 0.000 1.266 435 W CB 0.637 30.114 29.460 0.029 0.000 1.172 435 W HN 0.658 nan 8.180 nan 0.000 0.568 436 T N 3.948 117.974 114.554 -0.880 0.000 2.909 436 T HA 0.373 4.742 4.350 0.031 0.000 0.299 436 T C -0.801 173.019 174.700 -1.466 0.000 1.073 436 T CA -0.993 60.594 62.100 -0.854 0.000 0.999 436 T CB 1.077 69.739 68.868 -0.343 0.000 1.098 436 T HN 0.439 nan 8.240 nan 0.000 0.477 437 F N 2.201 121.476 119.950 -1.124 0.000 2.607 437 F HA 0.370 4.915 4.527 0.030 0.000 0.374 437 F C 0.129 175.696 175.800 -0.388 0.000 1.104 437 F CA 0.440 58.032 58.000 -0.680 0.000 1.296 437 F CB 0.449 39.343 39.000 -0.178 0.000 1.085 437 F HN 0.689 nan 8.300 nan 0.000 0.584 438 D N 5.202 124.988 120.400 -1.023 0.000 2.386 438 D HA 0.072 4.731 4.640 0.031 0.000 0.247 438 D C 0.410 176.131 176.300 -0.964 0.000 1.336 438 D CA -0.484 53.017 54.000 -0.833 0.000 0.976 438 D CB 0.383 40.936 40.800 -0.411 0.000 1.257 438 D HN 0.760 nan 8.370 nan 0.000 0.570 439 N N 2.282 120.284 118.700 -1.163 0.000 2.513 439 N HA -0.171 4.587 4.740 0.031 0.000 0.187 439 N C 0.530 175.897 175.510 -0.240 0.000 1.056 439 N CA 0.633 53.304 53.050 -0.630 0.000 0.907 439 N CB 0.283 38.636 38.487 -0.224 0.000 0.954 439 N HN -0.004 nan 8.380 nan 0.000 0.445 440 K N 0.077 120.348 120.400 -0.215 0.000 2.564 440 K HA 0.215 4.554 4.320 0.031 0.000 0.205 440 K C -0.621 175.958 176.600 -0.034 0.000 1.053 440 K CA -0.151 56.087 56.287 -0.082 0.000 1.072 440 K CB 0.748 33.219 32.500 -0.048 0.000 0.822 440 K HN 0.234 nan 8.250 nan 0.000 0.497 441 R N 1.321 121.791 120.500 -0.050 0.000 2.518 441 R HA 0.250 4.609 4.340 0.031 0.000 0.287 441 R C -2.923 173.422 176.300 0.076 0.000 1.135 441 R CA -1.377 54.735 56.100 0.020 0.000 0.967 441 R CB 1.404 31.692 30.300 -0.020 0.000 1.212 441 R HN -0.175 nan 8.270 nan 0.000 0.422 442 P HA -0.094 nan 4.420 nan 0.000 0.263 442 P C 1.181 178.597 177.300 0.194 0.000 1.175 442 P CA -0.166 63.026 63.100 0.155 0.000 0.761 442 P CB 0.339 32.136 31.700 0.160 0.000 0.794 443 C N 3.543 122.994 119.300 0.252 0.000 2.353 443 C HA -0.235 4.244 4.460 0.031 0.000 0.272 443 C C 2.221 177.376 174.990 0.276 0.000 1.165 443 C CA 1.223 60.454 59.018 0.354 0.000 1.786 443 C CB -1.915 25.951 27.740 0.210 0.000 2.071 443 C HN 0.444 nan 8.230 nan 0.000 0.451 444 M N 1.026 120.692 119.600 0.110 0.000 2.562 444 M HA 0.160 4.659 4.480 0.031 0.000 0.257 444 M C 0.738 177.097 176.300 0.098 0.000 1.099 444 M CA 0.609 55.948 55.300 0.065 0.000 1.099 444 M CB -0.894 31.695 32.600 -0.018 0.000 1.427 444 M HN 0.323 nan 8.290 nan 0.000 0.489 445 V N 3.277 123.264 119.914 0.121 0.000 2.356 445 V HA 0.266 4.405 4.120 0.031 0.000 0.258 445 V C 0.376 176.534 176.094 0.106 0.000 1.065 445 V CA -0.178 62.178 62.300 0.094 0.000 0.935 445 V CB -0.100 31.770 31.823 0.079 0.000 1.061 445 V HN 0.300 nan 8.190 nan 0.000 0.484 446 R N 0.000 120.556 120.500 0.093 0.000 2.786 446 R HA 0.000 4.359 4.340 0.031 0.000 0.208 446 R CA 0.000 56.147 56.100 0.078 0.000 0.921 446 R CB 0.000 30.380 30.300 0.133 0.000 0.687 446 R HN 0.000 nan 8.270 nan 0.000 0.535