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 1ecq_1_D 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 0.000 175.846 175.800 0.076 0.000 0.967 5 F CA 0.000 58.033 58.000 0.055 0.000 1.383 5 F CB 0.000 39.030 39.000 0.050 0.000 1.145 6 T N -2.504 112.170 114.554 0.199 0.000 2.918 6 T HA 0.618 4.984 4.350 0.027 0.000 0.283 6 T C 0.074 174.867 174.700 0.156 0.000 1.001 6 T CA -0.607 61.580 62.100 0.145 0.000 1.041 6 T CB 2.217 71.129 68.868 0.073 0.000 1.028 6 T HN 0.330 nan 8.240 nan 0.000 0.511 7 T N 2.608 117.170 114.554 0.013 0.000 2.837 7 T HA 0.549 4.915 4.350 0.027 0.000 0.285 7 T C -2.467 172.145 174.700 -0.147 0.000 0.984 7 T CA -1.743 60.234 62.100 -0.206 0.000 1.049 7 T CB 0.282 69.058 68.868 -0.153 0.000 0.947 7 T HN 0.563 nan 8.240 nan 0.000 0.472 8 P HA 0.418 nan 4.420 nan 0.000 0.276 8 P C -1.112 176.147 177.300 -0.068 0.000 1.252 8 P CA -0.487 62.559 63.100 -0.089 0.000 0.802 8 P CB 0.618 32.281 31.700 -0.061 0.000 1.035 9 V N 0.748 120.639 119.914 -0.038 0.000 2.628 9 V HA 0.234 4.370 4.120 0.027 0.000 0.306 9 V C 0.243 176.330 176.094 -0.012 0.000 1.045 9 V CA -0.993 61.295 62.300 -0.021 0.000 0.905 9 V CB 2.010 33.825 31.823 -0.013 0.000 0.997 9 V HN 0.222 nan 8.190 nan 0.000 0.436 10 V N 3.701 123.615 119.914 -0.001 0.000 2.529 10 V HA 0.121 4.257 4.120 0.027 0.000 0.292 10 V C 1.468 177.564 176.094 0.003 0.000 1.028 10 V CA 0.933 63.237 62.300 0.006 0.000 1.074 10 V CB 0.892 32.724 31.823 0.015 0.000 0.958 10 V HN 1.170 nan 8.190 nan 0.000 0.481 11 T N 0.854 115.409 114.554 0.002 0.000 3.034 11 T HA 0.210 4.577 4.350 0.027 0.000 0.248 11 T C 0.340 175.041 174.700 0.002 0.000 1.040 11 T CA 0.339 62.439 62.100 0.000 0.000 1.107 11 T CB 0.204 69.070 68.868 -0.004 0.000 0.932 11 T HN 0.837 nan 8.240 nan 0.000 0.474 12 E N 0.098 120.300 120.200 0.003 0.000 2.416 12 E HA 0.581 4.948 4.350 0.027 0.000 0.280 12 E C -1.609 174.992 176.600 0.002 0.000 1.055 12 E CA -1.237 55.164 56.400 0.002 0.000 0.825 12 E CB 1.734 31.432 29.700 -0.003 0.000 1.312 12 E HN 0.280 nan 8.360 nan 0.000 0.452 13 M N 1.573 121.172 119.600 -0.002 0.000 2.365 13 M HA 0.309 4.805 4.480 0.027 0.000 0.287 13 M C -2.350 173.940 176.300 -0.017 0.000 1.154 13 M CA -0.211 55.086 55.300 -0.005 0.000 0.941 13 M CB 2.565 35.168 32.600 0.005 0.000 1.704 13 M HN 0.706 nan 8.290 nan 0.000 0.479 14 Q N 3.490 123.272 119.800 -0.029 0.000 2.340 14 Q HA 0.724 5.080 4.340 0.027 0.000 0.276 14 Q C -2.300 173.662 176.000 -0.063 0.000 1.048 14 Q CA -0.925 54.850 55.803 -0.047 0.000 0.832 14 Q CB 2.797 31.502 28.738 -0.056 0.000 1.373 14 Q HN 0.706 nan 8.270 nan 0.000 0.409 15 V N 4.662 124.530 119.914 -0.077 0.000 2.667 15 V HA 0.761 4.897 4.120 0.027 0.000 0.308 15 V C -1.278 174.727 176.094 -0.149 0.000 1.048 15 V CA -0.692 61.551 62.300 -0.096 0.000 0.928 15 V CB 1.449 33.224 31.823 -0.080 0.000 1.004 15 V HN 0.875 nan 8.190 nan 0.000 0.444 16 I N 7.363 127.825 120.570 -0.181 0.000 2.534 16 I HA 0.434 4.620 4.170 0.027 0.000 0.286 16 I C -2.775 173.168 176.117 -0.291 0.000 1.094 16 I CA -1.753 59.383 61.300 -0.274 0.000 1.055 16 I CB 2.570 40.399 38.000 -0.285 0.000 1.225 16 I HN 0.480 nan 8.210 nan 0.000 0.435 17 P HA 0.366 nan 4.420 nan 0.000 0.284 17 P C -0.803 176.169 177.300 -0.547 0.000 1.253 17 P CA -0.316 62.407 63.100 -0.629 0.000 0.800 17 P CB 1.820 32.789 31.700 -1.219 0.000 0.961 18 V N -1.202 118.498 119.914 -0.357 0.000 3.160 18 V HA 1.003 5.139 4.120 0.027 0.000 0.310 18 V C -1.032 175.116 176.094 0.091 0.000 1.181 18 V CA -1.452 60.795 62.300 -0.087 0.000 1.047 18 V CB 1.505 33.244 31.823 -0.140 0.000 1.068 18 V HN 0.739 nan 8.190 nan 0.000 0.441 19 A N -0.073 122.792 122.820 0.075 0.000 2.515 19 A HA 1.078 5.414 4.320 0.027 0.000 0.296 19 A C -0.124 177.340 177.584 -0.200 0.000 1.094 19 A CA -0.183 51.802 52.037 -0.086 0.000 0.718 19 A CB 1.714 20.645 19.000 -0.115 0.000 1.307 19 A HN 2.294 nan 8.150 nan 0.000 0.408 20 G N -0.707 107.655 108.800 -0.730 0.000 2.708 20 G HA2 0.595 4.571 3.960 0.027 0.000 0.289 20 G HA3 0.595 4.571 3.960 0.027 0.000 0.289 20 G C -1.634 172.906 174.900 -0.601 0.000 1.416 20 G CA -0.672 44.029 45.100 -0.665 0.000 0.829 20 G HN 0.845 nan 8.290 nan 0.000 0.480 21 H N -0.294 118.828 119.070 0.086 0.000 2.502 21 H HA 0.627 5.199 4.556 0.027 0.000 0.327 21 H C -0.626 174.846 175.328 0.240 0.000 1.099 21 H CA -0.078 56.034 56.048 0.107 0.000 1.323 21 H CB 2.031 31.834 29.762 0.069 0.000 1.450 21 H HN 0.480 nan 8.280 nan 0.000 0.502 22 D N 0.130 120.691 120.400 0.269 0.000 2.592 22 D HA 0.409 5.065 4.640 0.027 0.000 0.263 22 D C -0.549 175.864 176.300 0.188 0.000 1.132 22 D CA -0.595 53.536 54.000 0.218 0.000 0.996 22 D CB 1.750 42.678 40.800 0.214 0.000 1.442 22 D HN 0.471 nan 8.370 nan 0.000 0.486 23 S N 0.090 115.834 115.700 0.074 0.000 2.707 23 S HA 0.296 4.782 4.470 0.027 0.000 0.276 23 S C 0.563 175.104 174.600 -0.098 0.000 1.179 23 S CA -0.723 57.486 58.200 0.016 0.000 0.992 23 S CB 0.824 63.981 63.200 -0.071 0.000 1.030 23 S HN 0.573 nan 8.310 nan 0.000 0.554 24 M N 2.269 121.686 119.600 -0.304 0.000 3.742 24 M HA 0.223 4.719 4.480 0.027 0.000 0.197 24 M C -1.172 174.915 176.300 -0.355 0.000 1.417 24 M CA -0.124 54.946 55.300 -0.383 0.000 1.653 24 M CB -1.000 31.160 32.600 -0.734 0.000 1.079 24 M HN 0.448 nan 8.290 nan 0.000 0.558 25 L N 2.808 123.689 121.223 -0.570 0.000 2.559 25 L HA 0.059 4.415 4.340 0.027 0.000 0.274 25 L C 0.233 176.842 176.870 -0.435 0.000 1.205 25 L CA 0.098 54.420 54.840 -0.862 0.000 0.907 25 L CB 0.072 40.961 42.059 -1.950 0.000 1.153 25 L HN 0.443 nan 8.230 nan 0.000 0.490 26 M N 3.809 123.345 119.600 -0.106 0.000 2.314 26 M HA 0.342 4.839 4.480 0.027 0.000 0.342 26 M C -0.114 176.292 176.300 0.176 0.000 1.171 26 M CA -0.235 55.087 55.300 0.037 0.000 1.098 26 M CB 1.101 33.751 32.600 0.083 0.000 1.559 26 M HN 0.761 nan 8.290 nan 0.000 0.459 27 N N 0.547 119.343 118.700 0.159 0.000 3.364 27 N HA 0.304 5.060 4.740 0.027 0.000 0.294 27 N C -0.305 175.354 175.510 0.248 0.000 1.562 27 N CA -0.806 52.383 53.050 0.232 0.000 0.862 27 N CB 0.737 39.411 38.487 0.312 0.000 1.691 27 N HN 0.341 nan 8.380 nan 0.000 0.572 28 L N -0.071 121.333 121.223 0.302 0.000 2.141 28 L HA 0.245 4.601 4.340 0.027 0.000 0.209 28 L C 1.516 178.790 176.870 0.673 0.000 1.094 28 L CA 1.706 56.779 54.840 0.389 0.000 0.763 28 L CB -0.719 41.515 42.059 0.291 0.000 0.908 28 L HN 0.719 nan 8.230 nan 0.000 0.437 29 S N -0.429 115.624 115.700 0.587 0.000 2.555 29 S HA 0.308 4.794 4.470 0.027 0.000 0.230 29 S C 0.943 175.866 174.600 0.538 0.000 0.978 29 S CA 0.592 59.138 58.200 0.577 0.000 0.934 29 S CB -0.361 63.070 63.200 0.385 0.000 0.766 29 S HN 0.831 nan 8.310 nan 0.000 0.533 30 G N 0.516 109.442 108.800 0.210 0.000 2.253 30 G HA2 0.302 4.278 3.960 0.027 0.000 0.190 30 G HA3 0.302 4.278 3.960 0.027 0.000 0.190 30 G C -1.093 173.699 174.900 -0.180 0.000 1.274 30 G CA -0.396 44.459 45.100 -0.407 0.000 1.275 30 G HN 0.732 nan 8.290 nan 0.000 0.518 31 A N -0.401 122.334 122.820 -0.142 0.000 2.371 31 A HA 0.805 5.141 4.320 0.027 0.000 0.311 31 A C -0.256 177.398 177.584 0.116 0.000 1.068 31 A CA -0.336 51.688 52.037 -0.022 0.000 0.744 31 A CB 0.664 19.624 19.000 -0.067 0.000 1.239 31 A HN 0.835 nan 8.150 nan 0.000 0.435 32 H N 0.782 119.796 119.070 -0.092 0.000 2.815 32 H HA 0.311 4.883 4.556 0.026 0.000 0.350 32 H C 0.960 176.315 175.328 0.045 0.000 1.080 32 H CA 0.419 56.414 56.048 -0.087 0.000 1.433 32 H CB 1.125 30.776 29.762 -0.184 0.000 1.432 32 H HN 0.863 nan 8.280 nan 0.000 0.592 33 A N 4.472 127.330 122.820 0.062 0.000 2.259 33 A HA 0.168 4.504 4.320 0.027 0.000 0.278 33 A C -1.404 176.103 177.584 -0.130 0.000 1.107 33 A CA -1.354 50.677 52.037 -0.010 0.000 0.828 33 A CB -0.009 18.948 19.000 -0.072 0.000 1.111 33 A HN 0.521 nan 8.150 nan 0.000 0.498 34 P HA -0.006 nan 4.420 nan 0.000 0.220 34 P C -0.349 176.402 177.300 -0.915 0.000 1.148 34 P CA 1.283 63.804 63.100 -0.965 0.000 0.803 34 P CB -0.020 30.821 31.700 -1.433 0.000 0.782 35 F N -1.274 118.538 119.950 -0.230 0.000 2.611 35 F HA 0.537 5.080 4.527 0.027 0.000 0.324 35 F C 0.226 175.937 175.800 -0.150 0.000 1.061 35 F CA -1.372 56.460 58.000 -0.280 0.000 0.954 35 F CB 1.028 39.773 39.000 -0.426 0.000 1.301 35 F HN -0.263 nan 8.300 nan 0.000 0.482 36 F N -1.066 118.898 119.950 0.023 0.000 2.620 36 F HA 0.920 5.464 4.527 0.027 0.000 0.320 36 F C -0.649 175.175 175.800 0.039 0.000 1.069 36 F CA -1.029 56.935 58.000 -0.059 0.000 0.953 36 F CB 1.647 40.547 39.000 -0.167 0.000 1.322 36 F HN 0.543 nan 8.300 nan 0.000 0.479 37 T N -0.378 114.289 114.554 0.187 0.000 2.901 37 T HA 0.867 5.233 4.350 0.027 0.000 0.293 37 T C -0.946 173.907 174.700 0.254 0.000 1.084 37 T CA -0.980 61.224 62.100 0.174 0.000 1.008 37 T CB 2.371 71.394 68.868 0.258 0.000 1.170 37 T HN 0.891 nan 8.240 nan 0.000 0.509 38 R N 0.962 121.581 120.500 0.198 0.000 2.752 38 R HA 0.522 4.878 4.340 0.027 0.000 0.271 38 R C -1.372 174.940 176.300 0.021 0.000 1.026 38 R CA -0.888 55.309 56.100 0.161 0.000 0.901 38 R CB 1.378 31.865 30.300 0.312 0.000 1.243 38 R HN 0.732 nan 8.270 nan 0.000 0.463 39 N N 0.952 119.658 118.700 0.010 0.000 2.342 39 N HA 0.415 5.171 4.740 0.027 0.000 0.293 39 N C -0.741 174.751 175.510 -0.030 0.000 1.026 39 N CA -0.578 52.439 53.050 -0.055 0.000 0.857 39 N CB 1.764 40.219 38.487 -0.053 0.000 1.256 39 N HN 0.277 nan 8.380 nan 0.000 0.484 40 I N 1.828 122.350 120.570 -0.080 0.000 2.412 40 I HA 0.399 4.585 4.170 0.027 0.000 0.296 40 I C 0.091 176.168 176.117 -0.067 0.000 0.987 40 I CA -1.095 60.164 61.300 -0.069 0.000 1.180 40 I CB 1.546 39.476 38.000 -0.117 0.000 1.340 40 I HN 0.098 nan 8.210 nan 0.000 0.455 41 V N 7.154 127.044 119.914 -0.041 0.000 2.495 41 V HA 0.540 4.676 4.120 0.027 0.000 0.298 41 V C -0.285 175.787 176.094 -0.037 0.000 1.031 41 V CA -0.528 61.751 62.300 -0.035 0.000 0.871 41 V CB 2.046 33.863 31.823 -0.009 0.000 0.988 41 V HN 0.444 nan 8.190 nan 0.000 0.432 42 I N 5.903 126.450 120.570 -0.040 0.000 2.447 42 I HA 0.537 4.723 4.170 0.027 0.000 0.287 42 I C -0.584 175.520 176.117 -0.020 0.000 1.023 42 I CA -0.020 61.260 61.300 -0.034 0.000 1.083 42 I CB 1.769 39.743 38.000 -0.043 0.000 1.245 42 I HN 0.393 nan 8.210 nan 0.000 0.434 43 I N 6.047 126.611 120.570 -0.011 0.000 2.509 43 I HA 0.490 4.676 4.170 0.027 0.000 0.293 43 I C -0.498 175.625 176.117 0.009 0.000 1.020 43 I CA -0.829 60.471 61.300 0.000 0.000 1.088 43 I CB 1.833 39.836 38.000 0.006 0.000 1.267 43 I HN 0.484 nan 8.210 nan 0.000 0.430 44 K N 3.788 124.195 120.400 0.012 0.000 2.281 44 K HA 0.625 4.961 4.320 0.027 0.000 0.242 44 K C -1.472 175.138 176.600 0.017 0.000 0.971 44 K CA -0.947 55.353 56.287 0.021 0.000 0.834 44 K CB 2.116 34.625 32.500 0.015 0.000 1.181 44 K HN 0.612 nan 8.250 nan 0.000 0.435 45 D N -1.361 119.050 120.400 0.018 0.000 2.523 45 D HA 0.115 4.771 4.640 0.027 0.000 0.236 45 D C 0.518 176.801 176.300 -0.028 0.000 1.094 45 D CA -0.690 53.309 54.000 -0.002 0.000 0.942 45 D CB 0.286 41.087 40.800 0.001 0.000 1.447 45 D HN 0.512 nan 8.370 nan 0.000 0.479 46 N N -0.679 118.001 118.700 -0.034 0.000 2.588 46 N HA -0.140 4.616 4.740 0.027 0.000 0.190 46 N C 1.394 176.862 175.510 -0.071 0.000 1.094 46 N CA 1.515 54.541 53.050 -0.041 0.000 0.921 46 N CB -0.569 37.900 38.487 -0.030 0.000 0.959 46 N HN 0.535 nan 8.380 nan 0.000 0.448 47 S N -2.045 113.580 115.700 -0.125 0.000 2.556 47 S HA 0.431 4.917 4.470 0.027 0.000 0.216 47 S C 1.492 175.909 174.600 -0.305 0.000 0.970 47 S CA 0.802 58.866 58.200 -0.227 0.000 0.912 47 S CB -0.439 62.574 63.200 -0.313 0.000 0.790 47 S HN 1.617 nan 8.310 nan 0.000 0.504 48 G N 0.814 109.519 108.800 -0.158 0.000 2.149 48 G HA2 -0.191 3.785 3.960 0.027 0.000 0.235 48 G HA3 -0.191 3.785 3.960 0.027 0.000 0.235 48 G C -0.225 174.731 174.900 0.093 0.000 1.018 48 G CA 0.049 45.121 45.100 -0.046 0.000 0.728 48 G HN 0.751 nan 8.290 nan 0.000 0.508 49 H N -0.528 118.548 119.070 0.010 0.000 2.573 49 H HA 0.687 5.259 4.556 0.027 0.000 0.351 49 H C -0.335 174.992 175.328 -0.002 0.000 1.163 49 H CA -0.491 55.561 56.048 0.006 0.000 1.205 49 H CB 1.935 31.706 29.762 0.015 0.000 1.605 49 H HN 0.159 nan 8.280 nan 0.000 0.525 50 T N 1.360 115.987 114.554 0.121 0.000 2.841 50 T HA 0.478 4.844 4.350 0.027 0.000 0.283 50 T C 0.042 174.749 174.700 0.012 0.000 1.000 50 T CA -0.879 61.249 62.100 0.047 0.000 0.977 50 T CB 1.620 70.501 68.868 0.022 0.000 0.979 50 T HN 0.760 nan 8.240 nan 0.000 0.446 51 G N 0.869 109.670 108.800 0.002 0.000 2.519 51 G HA2 0.772 4.748 3.960 0.027 0.000 0.307 51 G HA3 0.772 4.748 3.960 0.027 0.000 0.307 51 G C -0.902 173.983 174.900 -0.026 0.000 1.266 51 G CA -0.825 44.263 45.100 -0.020 0.000 0.970 51 G HN 0.957 nan 8.290 nan 0.000 0.481 52 V N -1.338 118.553 119.914 -0.038 0.000 3.114 52 V HA 1.050 5.186 4.120 0.027 0.000 0.308 52 V C -0.040 176.034 176.094 -0.033 0.000 1.168 52 V CA -0.281 61.997 62.300 -0.037 0.000 1.015 52 V CB 1.646 33.441 31.823 -0.046 0.000 1.050 52 V HN 1.611 nan 8.190 nan 0.000 0.433 53 G N 0.821 109.611 108.800 -0.017 0.000 2.690 53 G HA2 0.706 4.682 3.960 0.027 0.000 0.293 53 G HA3 0.706 4.682 3.960 0.027 0.000 0.293 53 G C -1.783 173.137 174.900 0.033 0.000 1.399 53 G CA -0.393 44.713 45.100 0.010 0.000 0.890 53 G HN 1.207 nan 8.290 nan 0.000 0.485 54 E N -0.154 120.101 120.200 0.091 0.000 2.292 54 E HA 0.645 5.011 4.350 0.027 0.000 0.272 54 E C -0.996 175.732 176.600 0.214 0.000 0.881 54 E CA -0.787 55.689 56.400 0.125 0.000 0.754 54 E CB 2.115 31.896 29.700 0.134 0.000 1.201 54 E HN 0.677 nan 8.360 nan 0.000 0.425 55 I N -0.756 119.905 120.570 0.152 0.000 3.354 55 I HA 0.636 4.823 4.170 0.027 0.000 0.316 55 I C -2.765 173.363 176.117 0.019 0.000 1.182 55 I CA -3.131 58.257 61.300 0.147 0.000 0.942 55 I CB 1.858 39.973 38.000 0.191 0.000 1.299 55 I HN 0.249 nan 8.210 nan 0.000 0.473 56 P HA 0.185 nan 4.420 nan 0.000 0.267 56 P C -0.197 177.082 177.300 -0.035 0.000 1.200 56 P CA 0.142 63.169 63.100 -0.121 0.000 0.772 56 P CB 0.383 31.905 31.700 -0.297 0.000 0.855 57 G N 0.840 109.656 108.800 0.026 0.000 2.476 57 G HA2 0.601 4.577 3.960 0.027 0.000 0.286 57 G HA3 0.601 4.577 3.960 0.027 0.000 0.286 57 G C -0.274 174.670 174.900 0.073 0.000 1.177 57 G CA -0.335 44.798 45.100 0.056 0.000 0.870 57 G HN 0.763 nan 8.290 nan 0.000 0.528 58 G N -0.123 108.733 108.800 0.094 0.000 2.343 58 G HA2 0.305 4.281 3.960 0.027 0.000 0.298 58 G HA3 0.305 4.281 3.960 0.027 0.000 0.298 58 G C 0.106 175.061 174.900 0.091 0.000 1.644 58 G CA 0.368 45.532 45.100 0.106 0.000 0.958 58 G HN 0.698 nan 8.290 nan 0.000 0.702 59 E N 0.761 121.023 120.200 0.103 0.000 2.047 59 E HA -0.047 4.319 4.350 0.027 0.000 0.191 59 E C 2.762 179.387 176.600 0.041 0.000 0.987 59 E CA 2.973 59.421 56.400 0.081 0.000 0.799 59 E CB -0.227 29.525 29.700 0.086 0.000 0.752 59 E HN 0.941 nan 8.360 nan 0.000 0.449 60 K N 1.181 121.606 120.400 0.041 0.000 2.001 60 K HA -0.152 4.184 4.320 0.027 0.000 0.214 60 K C 2.343 178.942 176.600 -0.001 0.000 1.050 60 K CA 2.003 58.304 56.287 0.024 0.000 0.934 60 K CB -1.439 31.082 32.500 0.036 0.000 0.718 60 K HN 0.331 nan 8.250 nan 0.000 0.443 61 I N -0.034 120.546 120.570 0.017 0.000 2.208 61 I HA -0.296 3.890 4.170 0.027 0.000 0.245 61 I C 2.978 179.075 176.117 -0.033 0.000 1.097 61 I CA 1.720 63.022 61.300 0.003 0.000 1.363 61 I CB -0.281 37.745 38.000 0.043 0.000 1.051 61 I HN 0.411 nan 8.210 nan 0.000 0.413 62 R N 1.493 121.979 120.500 -0.023 0.000 2.082 62 R HA -0.270 4.086 4.340 0.027 0.000 0.234 62 R C 2.361 178.630 176.300 -0.052 0.000 1.136 62 R CA 2.245 58.318 56.100 -0.045 0.000 0.935 62 R CB -0.195 30.082 30.300 -0.040 0.000 0.842 62 R HN 0.101 nan 8.270 nan 0.000 0.430 63 K N -0.033 120.346 120.400 -0.035 0.000 2.009 63 K HA -0.114 4.222 4.320 0.027 0.000 0.210 63 K C 1.896 178.440 176.600 -0.095 0.000 1.049 63 K CA 2.553 58.817 56.287 -0.038 0.000 0.929 63 K CB -0.598 31.897 32.500 -0.009 0.000 0.714 63 K HN 0.226 nan 8.250 nan 0.000 0.440 64 T N 1.396 115.857 114.554 -0.154 0.000 2.635 64 T HA -0.194 4.172 4.350 0.027 0.000 0.267 64 T C 1.834 176.302 174.700 -0.387 0.000 1.040 64 T CA 1.846 63.725 62.100 -0.368 0.000 1.156 64 T CB -0.431 68.209 68.868 -0.380 0.000 0.863 64 T HN 0.141 nan 8.240 nan 0.000 0.430 65 L N 0.543 121.636 121.223 -0.216 0.000 2.079 65 L HA -0.148 4.208 4.340 0.027 0.000 0.210 65 L C 2.802 179.613 176.870 -0.098 0.000 1.081 65 L CA 1.480 56.234 54.840 -0.144 0.000 0.752 65 L CB -0.440 41.573 42.059 -0.077 0.000 0.896 65 L HN 0.353 nan 8.230 nan 0.000 0.433 66 E N 0.038 120.188 120.200 -0.083 0.000 2.038 66 E HA -0.276 4.090 4.350 0.027 0.000 0.195 66 E C 1.581 178.177 176.600 -0.006 0.000 1.000 66 E CA 1.733 58.110 56.400 -0.038 0.000 0.803 66 E CB 0.065 29.749 29.700 -0.027 0.000 0.750 66 E HN 0.414 nan 8.360 nan 0.000 0.448 67 D N -0.514 119.878 120.400 -0.013 0.000 2.311 67 D HA -0.126 4.530 4.640 0.027 0.000 0.212 67 D C 1.301 177.745 176.300 0.240 0.000 0.972 67 D CA 1.011 55.079 54.000 0.113 0.000 0.887 67 D CB -0.027 40.880 40.800 0.178 0.000 0.915 67 D HN 0.288 nan 8.370 nan 0.000 0.497 68 A N 0.142 123.024 122.820 0.103 0.000 2.095 68 A HA 0.062 4.398 4.320 0.027 0.000 0.212 68 A C 2.156 179.816 177.584 0.127 0.000 1.162 68 A CA -0.142 52.012 52.037 0.195 0.000 0.753 68 A CB -0.223 18.825 19.000 0.080 0.000 0.840 68 A HN 0.152 nan 8.150 nan 0.000 0.468 69 I N 0.805 121.418 120.570 0.071 0.000 2.182 69 I HA -0.260 3.926 4.170 0.027 0.000 0.248 69 I C -0.545 175.604 176.117 0.055 0.000 1.073 69 I CA 1.799 63.129 61.300 0.049 0.000 1.335 69 I CB -1.810 36.207 38.000 0.028 0.000 1.031 69 I HN 0.240 nan 8.210 nan 0.000 0.420 70 P HA -0.115 nan 4.420 nan 0.000 0.216 70 P C 1.959 179.292 177.300 0.054 0.000 1.153 70 P CA 1.472 64.604 63.100 0.053 0.000 0.844 70 P CB -0.134 31.598 31.700 0.054 0.000 0.787 71 L N -1.629 119.639 121.223 0.076 0.000 2.465 71 L HA -0.049 4.307 4.340 0.027 0.000 0.224 71 L C 2.132 179.042 176.870 0.065 0.000 1.145 71 L CA 0.658 55.539 54.840 0.070 0.000 0.834 71 L CB -0.667 41.450 42.059 0.098 0.000 0.944 71 L HN -0.136 nan 8.230 nan 0.000 0.451 72 V N -1.768 118.185 119.914 0.064 0.000 2.599 72 V HA 0.046 4.183 4.120 0.027 0.000 0.237 72 V C 1.286 177.405 176.094 0.041 0.000 1.081 72 V CA -0.046 62.288 62.300 0.056 0.000 1.107 72 V CB 0.236 32.093 31.823 0.056 0.000 0.808 72 V HN -0.026 nan 8.190 nan 0.000 0.486 73 V N 1.628 121.562 119.914 0.034 0.000 2.928 73 V HA 0.331 4.467 4.120 0.027 0.000 0.307 73 V C 1.651 177.757 176.094 0.020 0.000 1.105 73 V CA 1.544 63.858 62.300 0.024 0.000 1.223 73 V CB -0.241 31.593 31.823 0.019 0.000 0.930 73 V HN 0.834 nan 8.190 nan 0.000 0.499 74 G N 2.541 111.349 108.800 0.014 0.000 2.184 74 G HA2 -0.225 3.751 3.960 0.027 0.000 0.264 74 G HA3 -0.225 3.751 3.960 0.027 0.000 0.264 74 G C 0.251 175.158 174.900 0.010 0.000 0.975 74 G CA 0.225 45.331 45.100 0.010 0.000 0.642 74 G HN 0.582 nan 8.290 nan 0.000 0.536 75 K N 1.730 122.140 120.400 0.017 0.000 2.144 75 K HA 0.477 4.813 4.320 0.027 0.000 0.270 75 K C 1.163 177.772 176.600 0.015 0.000 1.005 75 K CA 0.311 56.609 56.287 0.020 0.000 0.932 75 K CB 0.966 33.485 32.500 0.032 0.000 1.021 75 K HN 0.482 nan 8.250 nan 0.000 0.462 76 T N -1.270 113.291 114.554 0.011 0.000 2.766 76 T HA 0.155 4.521 4.350 0.027 0.000 0.295 76 T C 1.806 176.514 174.700 0.013 0.000 1.024 76 T CA -0.529 61.569 62.100 -0.004 0.000 1.018 76 T CB 0.395 69.256 68.868 -0.012 0.000 1.002 76 T HN 0.439 nan 8.240 nan 0.000 0.532 77 L N 0.801 122.011 121.223 -0.021 0.000 2.056 77 L HA 0.118 4.475 4.340 0.027 0.000 0.207 77 L C 3.007 179.948 176.870 0.117 0.000 1.078 77 L CA 1.402 56.246 54.840 0.008 0.000 0.749 77 L CB -1.150 40.865 42.059 -0.074 0.000 0.901 77 L HN 0.985 nan 8.230 nan 0.000 0.433 78 G N -0.718 108.130 108.800 0.079 0.000 2.586 78 G HA2 -0.232 3.744 3.960 0.027 0.000 0.215 78 G HA3 -0.232 3.744 3.960 0.027 0.000 0.215 78 G C 1.335 176.303 174.900 0.113 0.000 1.128 78 G CA 0.324 45.504 45.100 0.134 0.000 0.774 78 G HN 0.219 nan 8.290 nan 0.000 0.543 79 E N -0.091 120.166 120.200 0.095 0.000 2.479 79 E HA 0.061 4.427 4.350 0.027 0.000 0.193 79 E C 1.714 178.339 176.600 0.041 0.000 1.049 79 E CA -0.408 56.017 56.400 0.041 0.000 0.870 79 E CB -0.331 29.388 29.700 0.032 0.000 0.944 79 E HN 0.676 nan 8.360 nan 0.000 0.492 80 Y N 1.035 121.337 120.300 0.003 0.000 2.069 80 Y HA -0.332 4.234 4.550 0.027 0.000 0.278 80 Y C 1.548 177.460 175.900 0.020 0.000 1.175 80 Y CA 2.142 60.249 58.100 0.012 0.000 1.134 80 Y CB -0.485 37.982 38.460 0.011 0.000 0.965 80 Y HN -0.085 nan 8.280 nan 0.000 0.498 81 K N 0.348 120.237 120.400 -0.851 0.000 2.097 81 K HA -0.148 4.188 4.320 0.027 0.000 0.206 81 K C 1.775 178.254 176.600 -0.200 0.000 1.049 81 K CA 1.423 57.393 56.287 -0.529 0.000 0.933 81 K CB -0.359 31.825 32.500 -0.527 0.000 0.717 81 K HN 0.345 nan 8.250 nan 0.000 0.442 82 N N 1.086 119.692 118.700 -0.157 0.000 2.069 82 N HA -0.130 4.626 4.740 0.027 0.000 0.191 82 N C 1.979 177.475 175.510 -0.024 0.000 1.031 82 N CA 1.175 54.183 53.050 -0.070 0.000 0.852 82 N CB -0.557 37.899 38.487 -0.052 0.000 1.018 82 N HN -0.032 nan 8.380 nan 0.000 0.423 83 V N 2.133 122.047 119.914 -0.000 0.000 2.231 83 V HA -0.232 3.905 4.120 0.027 0.000 0.248 83 V C 2.480 178.607 176.094 0.054 0.000 1.054 83 V CA 1.432 63.757 62.300 0.040 0.000 1.015 83 V CB -0.781 31.085 31.823 0.072 0.000 0.638 83 V HN 0.253 nan 8.190 nan 0.000 0.444 84 L N -0.145 121.112 121.223 0.057 0.000 2.043 84 L HA -0.237 4.119 4.340 0.027 0.000 0.212 84 L C 2.601 179.511 176.870 0.066 0.000 1.075 84 L CA 2.193 57.079 54.840 0.076 0.000 0.752 84 L CB -1.200 40.910 42.059 0.084 0.000 0.891 84 L HN 0.418 nan 8.230 nan 0.000 0.432 85 T N 0.052 114.626 114.554 0.032 0.000 2.777 85 T HA -0.167 4.200 4.350 0.027 0.000 0.266 85 T C 1.924 176.647 174.700 0.037 0.000 1.040 85 T CA 0.956 63.075 62.100 0.030 0.000 1.141 85 T CB -0.248 68.622 68.868 0.003 0.000 0.868 85 T HN 0.228 nan 8.240 nan 0.000 0.444 86 L N 1.298 122.539 121.223 0.030 0.000 1.956 86 L HA -0.193 4.163 4.340 0.027 0.000 0.216 86 L C 2.497 179.398 176.870 0.052 0.000 1.073 86 L CA 1.651 56.506 54.840 0.024 0.000 0.762 86 L CB -0.605 41.468 42.059 0.023 0.000 0.889 86 L HN 0.101 nan 8.230 nan 0.000 0.433 87 V N 0.168 120.147 119.914 0.110 0.000 2.222 87 V HA -0.429 3.707 4.120 0.027 0.000 0.252 87 V C 2.720 178.969 176.094 0.258 0.000 1.060 87 V CA 2.560 64.997 62.300 0.227 0.000 1.027 87 V CB -0.902 31.045 31.823 0.207 0.000 0.644 87 V HN 0.575 nan 8.190 nan 0.000 0.448 88 R N -0.081 120.520 120.500 0.169 0.000 2.119 88 R HA -0.250 4.106 4.340 0.027 0.000 0.246 88 R C 2.198 178.569 176.300 0.118 0.000 1.146 88 R CA 2.341 58.529 56.100 0.146 0.000 0.962 88 R CB -0.356 30.002 30.300 0.097 0.000 0.863 88 R HN 0.594 nan 8.270 nan 0.000 0.442 89 N N -0.249 118.489 118.700 0.063 0.000 2.062 89 N HA -0.105 4.651 4.740 0.027 0.000 0.191 89 N C 1.708 177.195 175.510 -0.039 0.000 1.042 89 N CA 2.155 55.213 53.050 0.013 0.000 0.845 89 N CB -0.879 37.602 38.487 -0.009 0.000 1.024 89 N HN 0.228 nan 8.380 nan 0.000 0.424 90 T N 0.350 114.829 114.554 -0.125 0.000 2.714 90 T HA -0.159 4.208 4.350 0.027 0.000 0.268 90 T C 0.882 175.264 174.700 -0.531 0.000 1.036 90 T CA 1.302 63.161 62.100 -0.401 0.000 1.148 90 T CB -0.316 68.190 68.868 -0.604 0.000 0.856 90 T HN 0.243 nan 8.240 nan 0.000 0.462 91 F N -0.152 119.808 119.950 0.017 0.000 2.735 91 F HA 0.632 5.175 4.527 0.026 0.000 0.304 91 F C 1.738 177.547 175.800 0.014 0.000 1.119 91 F CA -0.774 57.236 58.000 0.017 0.000 1.280 91 F CB -0.327 38.687 39.000 0.023 0.000 0.994 91 F HN 0.027 nan 8.300 nan 0.000 0.520 92 A N 0.886 123.789 122.820 0.139 0.000 1.986 92 A HA -0.282 4.054 4.320 0.027 0.000 0.220 92 A C 2.309 179.938 177.584 0.075 0.000 1.171 92 A CA 2.281 54.374 52.037 0.093 0.000 0.640 92 A CB -0.719 18.313 19.000 0.053 0.000 0.811 92 A HN 0.554 nan 8.150 nan 0.000 0.451 93 D N 0.463 120.906 120.400 0.072 0.000 2.149 93 D HA -0.296 4.361 4.640 0.027 0.000 0.194 93 D C 1.644 177.977 176.300 0.054 0.000 1.001 93 D CA 1.693 55.725 54.000 0.055 0.000 0.849 93 D CB -0.747 40.083 40.800 0.051 0.000 0.939 93 D HN 0.625 nan 8.370 nan 0.000 0.449 94 R N 0.884 121.431 120.500 0.078 0.000 2.211 94 R HA -0.118 4.239 4.340 0.027 0.000 0.240 94 R C -0.097 176.223 176.300 0.034 0.000 1.144 94 R CA 1.242 57.380 56.100 0.063 0.000 0.992 94 R CB -0.570 29.778 30.300 0.079 0.000 0.869 94 R HN 0.338 nan 8.270 nan 0.000 0.462 95 D N 0.369 120.782 120.400 0.021 0.000 2.622 95 D HA 0.277 4.933 4.640 0.027 0.000 0.262 95 D C 0.481 176.773 176.300 -0.012 0.000 1.189 95 D CA -0.125 53.871 54.000 -0.007 0.000 0.985 95 D CB 1.160 41.941 40.800 -0.032 0.000 0.994 95 D HN 0.072 nan 8.370 nan 0.000 0.513 96 A N 0.746 123.563 122.820 -0.006 0.000 1.872 96 A HA 0.133 4.469 4.320 0.027 0.000 0.214 96 A C 1.976 179.549 177.584 -0.019 0.000 1.187 96 A CA 1.181 53.214 52.037 -0.007 0.000 0.614 96 A CB -0.315 18.685 19.000 0.000 0.000 0.826 96 A HN 0.451 nan 8.150 nan 0.000 0.442 97 G N -1.848 106.935 108.800 -0.028 0.000 3.337 97 G HA2 0.456 4.432 3.960 0.027 0.000 0.246 97 G HA3 0.456 4.432 3.960 0.027 0.000 0.246 97 G C 1.008 175.872 174.900 -0.061 0.000 1.131 97 G CA 0.613 45.690 45.100 -0.039 0.000 0.773 97 G HN 1.388 nan 8.290 nan 0.000 0.544 98 G N 0.861 109.621 108.800 -0.067 0.000 2.574 98 G HA2 -0.385 3.591 3.960 0.027 0.000 0.286 98 G HA3 -0.385 3.591 3.960 0.027 0.000 0.286 98 G C 1.284 176.104 174.900 -0.134 0.000 1.212 98 G CA 0.525 45.565 45.100 -0.100 0.000 0.979 98 G HN 0.405 nan 8.290 nan 0.000 0.557 99 R N 1.493 121.887 120.500 -0.177 0.000 2.073 99 R HA 0.202 4.558 4.340 0.027 0.000 0.234 99 R C 1.732 177.899 176.300 -0.222 0.000 1.134 99 R CA 2.527 58.484 56.100 -0.238 0.000 0.952 99 R CB -0.982 29.163 30.300 -0.258 0.000 0.850 99 R HN 2.426 nan 8.270 nan 0.000 0.433 100 G N -0.920 107.776 108.800 -0.173 0.000 2.685 100 G HA2 -0.226 3.751 3.960 0.027 0.000 0.387 100 G HA3 -0.226 3.751 3.960 0.027 0.000 0.387 100 G C 0.001 174.814 174.900 -0.145 0.000 1.324 100 G CA -0.307 44.692 45.100 -0.168 0.000 0.878 100 G HN 0.247 nan 8.290 nan 0.000 0.527 101 L N 0.767 121.924 121.223 -0.111 0.000 2.628 101 L HA 0.239 4.595 4.340 0.027 0.000 0.229 101 L C 1.096 177.963 176.870 -0.005 0.000 1.137 101 L CA -0.067 54.772 54.840 -0.002 0.000 0.909 101 L CB -0.093 42.035 42.059 0.115 0.000 1.137 101 L HN 0.421 nan 8.230 nan 0.000 0.470 102 Q N -0.148 119.480 119.800 -0.287 0.000 2.221 102 Q HA 0.152 4.508 4.340 0.027 0.000 0.242 102 Q C 1.416 177.268 176.000 -0.247 0.000 0.940 102 Q CA 0.225 55.748 55.803 -0.466 0.000 0.896 102 Q CB 1.246 29.352 28.738 -1.054 0.000 1.226 102 Q HN 0.207 nan 8.270 nan 0.000 0.463 103 T N -1.927 112.623 114.554 -0.007 0.000 2.897 103 T HA -0.086 4.280 4.350 0.027 0.000 0.271 103 T C 0.734 175.584 174.700 0.250 0.000 1.084 103 T CA 1.054 63.271 62.100 0.196 0.000 1.123 103 T CB -0.460 68.620 68.868 0.354 0.000 0.865 103 T HN 0.485 nan 8.240 nan 0.000 0.496 104 F N -0.406 119.569 119.950 0.042 0.000 2.538 104 F HA 0.716 5.260 4.527 0.028 0.000 0.325 104 F C -0.433 175.350 175.800 -0.028 0.000 1.066 104 F CA -2.034 56.000 58.000 0.057 0.000 0.946 104 F CB 0.952 39.991 39.000 0.064 0.000 1.199 104 F HN -0.276 nan 8.300 nan 0.000 0.473 105 D N 2.041 122.467 120.400 0.043 0.000 2.343 105 D HA 0.225 4.881 4.640 0.027 0.000 0.255 105 D C 0.496 176.805 176.300 0.014 0.000 1.187 105 D CA 0.061 53.981 54.000 -0.133 0.000 0.875 105 D CB 1.716 42.310 40.800 -0.343 0.000 1.136 105 D HN 0.808 nan 8.370 nan 0.000 0.469 106 L N 5.288 126.442 121.223 -0.115 0.000 2.805 106 L HA 0.254 4.610 4.340 0.027 0.000 0.237 106 L C 1.261 178.133 176.870 0.003 0.000 1.252 106 L CA -0.037 54.775 54.840 -0.047 0.000 1.064 106 L CB -1.155 40.820 42.059 -0.139 0.000 1.361 106 L HN 0.310 nan 8.230 nan 0.000 0.474 107 R N -1.296 119.224 120.500 0.034 0.000 2.541 107 R HA 0.752 5.109 4.340 0.027 0.000 0.263 107 R C 0.586 176.955 176.300 0.115 0.000 1.112 107 R CA 0.372 56.455 56.100 -0.029 0.000 1.170 107 R CB 0.965 31.138 30.300 -0.212 0.000 1.167 107 R HN 0.420 nan 8.270 nan 0.000 0.582 108 T N -1.406 113.169 114.554 0.034 0.000 3.469 108 T HA -0.009 4.357 4.350 0.027 0.000 0.242 108 T C 1.589 176.325 174.700 0.060 0.000 0.994 108 T CA 0.131 62.297 62.100 0.109 0.000 1.152 108 T CB -0.213 68.695 68.868 0.066 0.000 1.205 108 T HN 0.489 nan 8.240 nan 0.000 0.372 109 T N 2.839 117.404 114.554 0.018 0.000 2.759 109 T HA -0.058 4.308 4.350 0.027 0.000 0.269 109 T C 1.901 176.615 174.700 0.023 0.000 1.042 109 T CA 1.056 63.172 62.100 0.026 0.000 1.140 109 T CB -0.373 68.543 68.868 0.080 0.000 0.864 109 T HN 0.103 nan 8.240 nan 0.000 0.455 110 I N 1.016 121.559 120.570 -0.045 0.000 2.163 110 I HA -0.205 3.981 4.170 0.027 0.000 0.243 110 I C 2.276 178.402 176.117 0.014 0.000 1.085 110 I CA 1.584 62.849 61.300 -0.058 0.000 1.347 110 I CB -0.401 37.497 38.000 -0.169 0.000 1.044 110 I HN 0.281 nan 8.210 nan 0.000 0.408 111 H N -0.201 118.937 119.070 0.114 0.000 2.290 111 H HA -0.112 4.461 4.556 0.027 0.000 0.298 111 H C 2.518 177.901 175.328 0.091 0.000 1.087 111 H CA 1.973 58.100 56.048 0.133 0.000 1.291 111 H CB -0.983 28.856 29.762 0.129 0.000 1.369 111 H HN 0.226 nan 8.280 nan 0.000 0.492 112 V N 0.673 120.688 119.914 0.168 0.000 2.278 112 V HA -0.261 3.875 4.120 0.027 0.000 0.251 112 V C 2.847 178.987 176.094 0.075 0.000 1.062 112 V CA 1.786 64.128 62.300 0.070 0.000 1.038 112 V CB -0.817 30.986 31.823 -0.033 0.000 0.646 112 V HN 0.184 nan 8.190 nan 0.000 0.447 113 V N -0.342 119.625 119.914 0.088 0.000 2.261 113 V HA -0.297 3.839 4.120 0.027 0.000 0.246 113 V C 2.541 178.700 176.094 0.107 0.000 1.047 113 V CA 2.639 64.998 62.300 0.098 0.000 1.015 113 V CB -1.249 30.635 31.823 0.102 0.000 0.642 113 V HN 0.634 nan 8.190 nan 0.000 0.446 114 T N 0.571 115.201 114.554 0.126 0.000 2.685 114 T HA -0.220 4.146 4.350 0.027 0.000 0.268 114 T C 1.892 176.652 174.700 0.100 0.000 1.034 114 T CA 1.803 63.976 62.100 0.121 0.000 1.149 114 T CB -0.802 68.158 68.868 0.153 0.000 0.860 114 T HN 0.655 nan 8.240 nan 0.000 0.449 115 G N 1.803 110.670 108.800 0.112 0.000 2.421 115 G HA2 -0.153 3.823 3.960 0.027 0.000 0.216 115 G HA3 -0.153 3.823 3.960 0.027 0.000 0.216 115 G C 1.449 176.383 174.900 0.056 0.000 1.171 115 G CA 0.613 45.762 45.100 0.083 0.000 0.775 115 G HN 0.433 nan 8.290 nan 0.000 0.543 116 I N 1.130 121.738 120.570 0.062 0.000 2.286 116 I HA -0.108 4.078 4.170 0.027 0.000 0.248 116 I C 2.426 178.582 176.117 0.065 0.000 1.115 116 I CA 1.218 62.554 61.300 0.059 0.000 1.392 116 I CB -1.186 36.857 38.000 0.073 0.000 1.065 116 I HN 0.385 nan 8.210 nan 0.000 0.418 117 E N 1.530 121.779 120.200 0.082 0.000 2.023 117 E HA -0.234 4.132 4.350 0.027 0.000 0.196 117 E C 2.331 178.948 176.600 0.029 0.000 1.003 117 E CA 1.660 58.114 56.400 0.090 0.000 0.809 117 E CB 0.053 29.820 29.700 0.112 0.000 0.755 117 E HN 0.387 nan 8.360 nan 0.000 0.449 118 A N 1.488 124.317 122.820 0.016 0.000 1.869 118 A HA -0.262 4.074 4.320 0.027 0.000 0.218 118 A C 2.475 180.031 177.584 -0.046 0.000 1.203 118 A CA 2.826 54.849 52.037 -0.023 0.000 0.638 118 A CB -1.228 17.766 19.000 -0.010 0.000 0.831 118 A HN 0.475 nan 8.150 nan 0.000 0.450 119 A N -1.945 120.860 122.820 -0.026 0.000 1.969 119 A HA -0.057 4.279 4.320 0.027 0.000 0.218 119 A C 2.173 179.733 177.584 -0.040 0.000 1.169 119 A CA 1.915 53.933 52.037 -0.032 0.000 0.635 119 A CB -0.433 18.558 19.000 -0.014 0.000 0.810 119 A HN 0.459 nan 8.150 nan 0.000 0.445 120 M N -0.543 119.037 119.600 -0.033 0.000 2.099 120 M HA -0.001 4.495 4.480 0.027 0.000 0.262 120 M C 2.147 178.346 176.300 -0.167 0.000 1.067 120 M CA 1.305 56.572 55.300 -0.056 0.000 1.124 120 M CB -1.235 31.374 32.600 0.016 0.000 1.353 120 M HN 0.410 nan 8.290 nan 0.000 0.410 121 L N -0.257 120.849 121.223 -0.195 0.000 2.093 121 L HA -0.232 4.124 4.340 0.027 0.000 0.208 121 L C 2.179 178.937 176.870 -0.186 0.000 1.085 121 L CA 1.101 55.782 54.840 -0.264 0.000 0.755 121 L CB -0.668 41.272 42.059 -0.197 0.000 0.904 121 L HN 0.273 nan 8.230 nan 0.000 0.435 122 D N 0.432 120.749 120.400 -0.138 0.000 2.123 122 D HA -0.200 4.456 4.640 0.027 0.000 0.196 122 D C 2.273 178.523 176.300 -0.083 0.000 0.992 122 D CA 1.435 55.364 54.000 -0.118 0.000 0.833 122 D CB -0.002 40.741 40.800 -0.095 0.000 0.954 122 D HN 0.207 nan 8.370 nan 0.000 0.455 123 L N -0.349 120.841 121.223 -0.055 0.000 2.056 123 L HA -0.128 4.228 4.340 0.027 0.000 0.207 123 L C 2.522 179.414 176.870 0.037 0.000 1.078 123 L CA 0.446 55.294 54.840 0.014 0.000 0.749 123 L CB -0.369 41.702 42.059 0.020 0.000 0.901 123 L HN 0.156 nan 8.230 nan 0.000 0.433 124 L N 0.183 121.372 121.223 -0.056 0.000 2.017 124 L HA -0.108 4.248 4.340 0.027 0.000 0.208 124 L C 2.392 179.265 176.870 0.005 0.000 1.073 124 L CA 2.165 56.972 54.840 -0.055 0.000 0.745 124 L CB -1.088 40.817 42.059 -0.256 0.000 0.894 124 L HN 0.162 nan 8.230 nan 0.000 0.432 125 G N -1.578 107.186 108.800 -0.060 0.000 2.440 125 G HA2 -0.281 3.695 3.960 0.027 0.000 0.218 125 G HA3 -0.281 3.695 3.960 0.027 0.000 0.218 125 G C 1.408 176.294 174.900 -0.024 0.000 1.154 125 G CA 0.839 45.909 45.100 -0.050 0.000 0.767 125 G HN 0.547 nan 8.290 nan 0.000 0.552 126 Q N -0.542 119.240 119.800 -0.030 0.000 1.967 126 Q HA -0.162 4.195 4.340 0.027 0.000 0.202 126 Q C 2.287 178.315 176.000 0.047 0.000 0.985 126 Q CA 1.606 57.366 55.803 -0.072 0.000 0.839 126 Q CB -0.428 28.192 28.738 -0.197 0.000 0.906 126 Q HN 0.708 nan 8.270 nan 0.000 0.423 127 H N 0.826 119.966 119.070 0.117 0.000 2.321 127 H HA -0.126 4.446 4.556 0.027 0.000 0.295 127 H C 1.798 177.175 175.328 0.081 0.000 1.102 127 H CA 1.773 57.904 56.048 0.138 0.000 1.266 127 H CB -0.162 29.653 29.762 0.088 0.000 1.363 127 H HN 0.103 nan 8.280 nan 0.000 0.492 128 L N -0.713 120.575 121.223 0.108 0.000 2.478 128 L HA 0.111 4.468 4.340 0.027 0.000 0.223 128 L C 1.619 178.485 176.870 -0.007 0.000 1.140 128 L CA 0.489 55.365 54.840 0.060 0.000 0.842 128 L CB -0.100 42.023 42.059 0.107 0.000 0.953 128 L HN 0.669 nan 8.230 nan 0.000 0.452 129 G N 1.052 109.837 108.800 -0.025 0.000 2.221 129 G HA2 -0.220 3.756 3.960 0.027 0.000 0.265 129 G HA3 -0.220 3.756 3.960 0.027 0.000 0.265 129 G C 0.056 174.949 174.900 -0.012 0.000 1.041 129 G CA 0.326 45.408 45.100 -0.029 0.000 0.807 129 G HN 0.312 nan 8.290 nan 0.000 0.502 130 V N -2.866 117.044 119.914 -0.006 0.000 3.040 130 V HA 0.799 4.935 4.120 0.027 0.000 0.312 130 V C 0.424 176.518 176.094 0.001 0.000 1.115 130 V CA -1.046 61.256 62.300 0.003 0.000 0.998 130 V CB 1.657 33.487 31.823 0.011 0.000 1.042 130 V HN 0.638 nan 8.190 nan 0.000 0.433 131 N N 0.927 119.646 118.700 0.031 0.000 2.317 131 N HA 0.240 4.996 4.740 0.027 0.000 0.245 131 N C 0.714 176.227 175.510 0.004 0.000 1.294 131 N CA -0.375 52.713 53.050 0.064 0.000 0.924 131 N CB 1.500 40.111 38.487 0.207 0.000 1.186 131 N HN 0.429 nan 8.380 nan 0.000 0.495 132 V N 0.382 120.195 119.914 -0.169 0.000 2.427 132 V HA -0.222 3.914 4.120 0.027 0.000 0.248 132 V C 2.616 178.726 176.094 0.027 0.000 1.051 132 V CA 2.227 64.394 62.300 -0.222 0.000 1.048 132 V CB -1.321 30.166 31.823 -0.560 0.000 0.666 132 V HN 0.891 nan 8.190 nan 0.000 0.456 133 A N -0.537 122.465 122.820 0.303 0.000 1.940 133 A HA -0.238 4.098 4.320 0.027 0.000 0.219 133 A C 2.458 180.087 177.584 0.075 0.000 1.176 133 A CA 2.273 54.425 52.037 0.192 0.000 0.631 133 A CB -0.673 18.434 19.000 0.178 0.000 0.814 133 A HN 0.502 nan 8.150 nan 0.000 0.446 134 S N -0.579 115.161 115.700 0.067 0.000 2.447 134 S HA 0.012 4.498 4.470 0.027 0.000 0.233 134 S C 1.339 175.952 174.600 0.022 0.000 1.006 134 S CA 1.038 59.257 58.200 0.032 0.000 0.957 134 S CB -0.286 62.931 63.200 0.028 0.000 0.773 134 S HN 0.540 nan 8.310 nan 0.000 0.507 135 L N 0.798 122.031 121.223 0.017 0.000 2.628 135 L HA 0.336 4.692 4.340 0.027 0.000 0.229 135 L C -0.166 176.724 176.870 0.032 0.000 1.137 135 L CA 0.082 54.933 54.840 0.018 0.000 0.909 135 L CB -0.137 41.912 42.059 -0.016 0.000 1.137 135 L HN 0.138 nan 8.230 nan 0.000 0.470 136 L N -1.110 120.127 121.223 0.023 0.000 2.330 136 L HA 0.617 4.973 4.340 0.027 0.000 0.271 136 L C 1.377 178.244 176.870 -0.006 0.000 1.013 136 L CA -0.452 54.398 54.840 0.018 0.000 0.816 136 L CB 1.508 43.573 42.059 0.010 0.000 1.287 136 L HN 0.152 nan 8.230 nan 0.000 0.435 137 G N 1.386 110.179 108.800 -0.013 0.000 2.698 137 G HA2 -0.352 3.624 3.960 0.027 0.000 0.346 137 G HA3 -0.352 3.624 3.960 0.027 0.000 0.346 137 G C 0.412 175.297 174.900 -0.024 0.000 1.287 137 G CA 0.770 45.850 45.100 -0.033 0.000 0.990 137 G HN 0.766 nan 8.290 nan 0.000 0.545 138 D N 3.053 123.429 120.400 -0.040 0.000 2.336 138 D HA 0.432 5.088 4.640 0.027 0.000 0.228 138 D C 1.389 177.675 176.300 -0.025 0.000 1.120 138 D CA 1.627 55.611 54.000 -0.028 0.000 0.839 138 D CB -0.195 40.589 40.800 -0.028 0.000 0.932 138 D HN 1.378 nan 8.370 nan 0.000 0.509 139 G N 1.115 109.902 108.800 -0.022 0.000 2.698 139 G HA2 -0.248 3.728 3.960 0.027 0.000 0.225 139 G HA3 -0.248 3.728 3.960 0.027 0.000 0.225 139 G C -0.342 174.543 174.900 -0.024 0.000 1.345 139 G CA -0.853 44.239 45.100 -0.013 0.000 0.871 139 G HN 0.243 nan 8.290 nan 0.000 0.540 140 Q N 0.176 119.969 119.800 -0.012 0.000 2.255 140 Q HA 0.188 4.545 4.340 0.027 0.000 0.280 140 Q C 1.194 177.172 176.000 -0.038 0.000 1.068 140 Q CA 0.358 56.150 55.803 -0.019 0.000 0.911 140 Q CB 0.278 29.014 28.738 -0.004 0.000 1.157 140 Q HN 0.540 nan 8.270 nan 0.000 0.380 141 Q N 3.188 122.954 119.800 -0.056 0.000 2.350 141 Q HA 0.127 4.483 4.340 0.027 0.000 0.225 141 Q C 0.012 175.977 176.000 -0.059 0.000 0.878 141 Q CA 0.575 56.336 55.803 -0.070 0.000 0.935 141 Q CB 0.939 29.611 28.738 -0.110 0.000 1.099 141 Q HN 0.624 nan 8.270 nan 0.000 0.527 142 R N -0.856 119.614 120.500 -0.049 0.000 2.752 142 R HA 0.498 4.854 4.340 0.027 0.000 0.271 142 R C 0.094 176.368 176.300 -0.044 0.000 1.026 142 R CA -0.221 55.855 56.100 -0.040 0.000 0.901 142 R CB 0.452 30.733 30.300 -0.032 0.000 1.243 142 R HN -0.097 nan 8.270 nan 0.000 0.463 143 S N -1.644 114.031 115.700 -0.043 0.000 2.603 143 S HA 0.127 4.613 4.470 0.027 0.000 0.232 143 S C -0.318 174.243 174.600 -0.066 0.000 1.016 143 S CA -0.365 57.801 58.200 -0.057 0.000 0.976 143 S CB -0.201 62.969 63.200 -0.049 0.000 0.921 143 S HN 0.672 nan 8.310 nan 0.000 0.516 144 E N 0.129 120.302 120.200 -0.045 0.000 2.343 144 E HA 0.654 5.020 4.350 0.027 0.000 0.278 144 E C -1.713 174.885 176.600 -0.003 0.000 0.910 144 E CA -1.156 55.223 56.400 -0.035 0.000 0.757 144 E CB 2.040 31.723 29.700 -0.027 0.000 1.218 144 E HN -0.021 nan 8.360 nan 0.000 0.435 145 V N 1.651 121.576 119.914 0.019 0.000 2.495 145 V HA 0.283 4.419 4.120 0.027 0.000 0.298 145 V C -0.368 175.774 176.094 0.080 0.000 1.031 145 V CA -0.745 61.594 62.300 0.064 0.000 0.871 145 V CB 1.482 33.366 31.823 0.102 0.000 0.988 145 V HN 0.816 nan 8.190 nan 0.000 0.432 146 E N 5.337 125.585 120.200 0.079 0.000 2.130 146 E HA 0.409 4.775 4.350 0.027 0.000 0.284 146 E C -0.558 176.094 176.600 0.087 0.000 1.018 146 E CA -0.405 56.041 56.400 0.077 0.000 0.817 146 E CB 0.657 30.389 29.700 0.053 0.000 1.078 146 E HN 0.531 nan 8.360 nan 0.000 0.396 147 M N 4.851 124.527 119.600 0.127 0.000 2.318 147 M HA 0.297 4.793 4.480 0.027 0.000 0.347 147 M C -0.555 175.779 176.300 0.056 0.000 1.175 147 M CA -1.222 54.160 55.300 0.136 0.000 1.075 147 M CB 0.818 33.574 32.600 0.259 0.000 1.614 147 M HN 0.451 nan 8.290 nan 0.000 0.456 148 L N 0.369 121.478 121.223 -0.190 0.000 2.375 148 L HA 0.910 5.266 4.340 0.027 0.000 0.268 148 L C 0.377 176.582 176.870 -1.108 0.000 1.058 148 L CA -0.510 54.014 54.840 -0.526 0.000 0.803 148 L CB 0.205 42.013 42.059 -0.417 0.000 1.212 148 L HN 0.726 nan 8.230 nan 0.000 0.451 149 G N 0.358 108.198 108.800 -1.600 0.000 2.391 149 G HA2 0.263 4.239 3.960 0.027 0.000 0.305 149 G HA3 0.263 4.239 3.960 0.027 0.000 0.305 149 G C -1.039 173.581 174.900 -0.468 0.000 1.072 149 G CA -0.187 43.933 45.100 -1.634 0.000 1.016 149 G HN 0.551 nan 8.290 nan 0.000 0.418 150 Y N 4.325 124.424 120.300 -0.336 0.000 2.613 150 Y HA 0.289 4.855 4.550 0.027 0.000 0.354 150 Y C 0.613 176.694 175.900 0.302 0.000 1.063 150 Y CA -1.129 56.959 58.100 -0.020 0.000 1.384 150 Y CB 0.003 38.502 38.460 0.065 0.000 1.199 150 Y HN 0.309 nan 8.280 nan 0.000 0.517 151 L N 5.521 127.007 121.223 0.439 0.000 2.350 151 L HA 0.425 4.781 4.340 0.027 0.000 0.275 151 L C -0.719 176.251 176.870 0.166 0.000 1.099 151 L CA -0.304 54.776 54.840 0.400 0.000 0.808 151 L CB 0.733 42.865 42.059 0.121 0.000 1.149 151 L HN 0.348 nan 8.230 nan 0.000 0.442 152 F N 0.472 120.546 119.950 0.207 0.000 2.613 152 F HA 0.457 5.001 4.527 0.028 0.000 0.310 152 F C -0.243 175.522 175.800 -0.059 0.000 1.085 152 F CA -0.511 57.466 58.000 -0.038 0.000 0.945 152 F CB 1.764 40.579 39.000 -0.309 0.000 1.298 152 F HN 0.102 nan 8.300 nan 0.000 0.455 153 F N 1.964 122.036 119.950 0.203 0.000 2.429 153 F HA 0.477 5.020 4.527 0.026 0.000 0.348 153 F C 0.091 175.932 175.800 0.068 0.000 1.109 153 F CA -0.528 57.550 58.000 0.129 0.000 1.232 153 F CB 0.713 39.760 39.000 0.077 0.000 1.157 153 F HN -0.065 nan 8.300 nan 0.000 0.564 154 V N 3.021 123.072 119.914 0.230 0.000 2.417 154 V HA 0.587 4.723 4.120 0.027 0.000 0.291 154 V C 0.520 176.620 176.094 0.010 0.000 1.024 154 V CA -0.997 61.331 62.300 0.048 0.000 0.861 154 V CB 1.042 32.894 31.823 0.049 0.000 0.985 154 V HN 0.919 nan 8.190 nan 0.000 0.436 155 G N 2.109 110.860 108.800 -0.083 0.000 2.599 155 G HA2 0.195 4.171 3.960 0.027 0.000 0.264 155 G HA3 0.195 4.171 3.960 0.027 0.000 0.264 155 G C -0.054 174.767 174.900 -0.132 0.000 1.200 155 G CA -0.431 44.608 45.100 -0.101 0.000 0.896 155 G HN 0.665 nan 8.290 nan 0.000 0.536 156 N N -0.158 118.480 118.700 -0.103 0.000 2.415 156 N HA 0.023 4.780 4.740 0.027 0.000 0.246 156 N C 1.867 177.287 175.510 -0.150 0.000 1.078 156 N CA -0.544 52.446 53.050 -0.100 0.000 0.942 156 N CB 0.680 39.136 38.487 -0.052 0.000 1.140 156 N HN 0.599 nan 8.380 nan 0.000 0.501 157 R N 2.876 123.241 120.500 -0.225 0.000 2.152 157 R HA -0.073 4.284 4.340 0.027 0.000 0.232 157 R C 0.813 177.062 176.300 -0.084 0.000 1.117 157 R CA 1.091 57.029 56.100 -0.269 0.000 0.981 157 R CB -0.097 30.014 30.300 -0.316 0.000 0.870 157 R HN 0.341 nan 8.270 nan 0.000 0.451 158 K N 0.817 121.175 120.400 -0.069 0.000 2.362 158 K HA 0.034 4.370 4.320 0.027 0.000 0.200 158 K C 1.750 178.321 176.600 -0.048 0.000 1.046 158 K CA 1.057 57.316 56.287 -0.045 0.000 0.952 158 K CB 0.117 32.596 32.500 -0.036 0.000 0.753 158 K HN 0.308 nan 8.250 nan 0.000 0.466 159 A N 1.204 123.995 122.820 -0.048 0.000 2.238 159 A HA 0.002 4.338 4.320 0.027 0.000 0.208 159 A C 0.897 178.446 177.584 -0.058 0.000 1.177 159 A CA 0.563 52.581 52.037 -0.032 0.000 0.804 159 A CB -0.301 18.693 19.000 -0.010 0.000 0.823 159 A HN 0.323 nan 8.150 nan 0.000 0.482 160 T N -4.926 109.560 114.554 -0.112 0.000 2.926 160 T HA 0.616 4.983 4.350 0.027 0.000 0.289 160 T C -2.697 171.821 174.700 -0.303 0.000 1.054 160 T CA -1.488 60.425 62.100 -0.311 0.000 1.015 160 T CB 2.091 70.872 68.868 -0.145 0.000 1.167 160 T HN -0.075 nan 8.240 nan 0.000 0.526 161 P HA 0.355 nan 4.420 nan 0.000 0.272 161 P C -0.044 177.145 177.300 -0.185 0.000 1.276 161 P CA -0.169 62.753 63.100 -0.296 0.000 0.871 161 P CB -0.034 31.468 31.700 -0.330 0.000 1.313 162 L N 2.068 123.181 121.223 -0.183 0.000 2.417 162 L HA 0.274 4.630 4.340 0.027 0.000 0.268 162 L C -1.527 175.246 176.870 -0.162 0.000 1.158 162 L CA -1.859 52.882 54.840 -0.164 0.000 0.819 162 L CB -0.585 41.324 42.059 -0.251 0.000 1.112 162 L HN -0.193 nan 8.230 nan 0.000 0.458 163 P HA 0.005 nan 4.420 nan 0.000 0.238 163 P C -0.872 176.246 177.300 -0.303 0.000 1.714 163 P CA -0.009 62.985 63.100 -0.178 0.000 0.908 163 P CB -0.585 31.074 31.700 -0.068 0.000 1.893 164 Y N 0.847 121.042 120.300 -0.175 0.000 2.425 164 Y HA 0.010 4.576 4.550 0.027 0.000 0.331 164 Y C 1.965 177.770 175.900 -0.157 0.000 1.157 164 Y CA -0.238 57.758 58.100 -0.173 0.000 1.372 164 Y CB 0.565 38.958 38.460 -0.112 0.000 1.253 164 Y HN 0.286 nan 8.280 nan 0.000 0.536 165 Q N 1.796 121.587 119.800 -0.015 0.000 2.697 165 Q HA 0.551 4.907 4.340 0.027 0.000 0.196 165 Q C -0.563 175.236 176.000 -0.335 0.000 1.121 165 Q CA -0.328 55.367 55.803 -0.180 0.000 1.151 165 Q CB 1.024 29.611 28.738 -0.252 0.000 1.250 165 Q HN 0.683 nan 8.270 nan 0.000 0.658 166 S N -1.344 113.961 115.700 -0.657 0.000 2.611 166 S HA 0.274 4.760 4.470 0.027 0.000 0.270 166 S C -1.255 172.945 174.600 -0.666 0.000 1.131 166 S CA -0.973 56.694 58.200 -0.888 0.000 0.826 166 S CB 1.263 64.270 63.200 -0.320 0.000 1.095 166 S HN 0.722 nan 8.310 nan 0.000 0.461 167 Q N 0.265 119.832 119.800 -0.389 0.000 2.781 167 Q HA 0.285 4.641 4.340 0.027 0.000 0.316 167 Q C -2.367 173.620 176.000 -0.023 0.000 0.768 167 Q CA -1.465 54.259 55.803 -0.131 0.000 1.035 167 Q CB 1.211 29.936 28.738 -0.021 0.000 1.466 167 Q HN 0.550 nan 8.270 nan 0.000 0.379 168 P HA -0.191 nan 4.420 nan 0.000 0.221 168 P C -0.020 177.278 177.300 -0.004 0.000 1.141 168 P CA 1.445 64.536 63.100 -0.016 0.000 0.794 168 P CB 0.322 32.002 31.700 -0.033 0.000 0.764 169 D N -1.459 118.937 120.400 -0.005 0.000 2.563 169 D HA 0.047 4.704 4.640 0.027 0.000 0.237 169 D C 0.064 176.373 176.300 0.015 0.000 1.282 169 D CA -0.218 53.783 54.000 0.002 0.000 0.816 169 D CB 0.275 41.072 40.800 -0.005 0.000 1.066 169 D HN 0.194 nan 8.370 nan 0.000 0.501 170 D N 1.063 121.481 120.400 0.030 0.000 2.414 170 D HA -0.026 4.630 4.640 0.027 0.000 0.242 170 D C 1.472 177.800 176.300 0.046 0.000 1.129 170 D CA 0.163 54.196 54.000 0.056 0.000 0.885 170 D CB 1.474 42.341 40.800 0.112 0.000 1.198 170 D HN -0.023 nan 8.370 nan 0.000 0.437 171 S N 2.392 118.119 115.700 0.045 0.000 2.383 171 S HA -0.166 4.320 4.470 0.027 0.000 0.229 171 S C 1.479 176.084 174.600 0.008 0.000 1.030 171 S CA 0.072 58.286 58.200 0.024 0.000 1.002 171 S CB -0.403 62.809 63.200 0.020 0.000 0.829 171 S HN 0.574 nan 8.310 nan 0.000 0.467 172 C N 3.360 122.667 119.300 0.011 0.000 2.555 172 C HA 0.284 4.760 4.460 0.027 0.000 0.385 172 C C 1.419 176.376 174.990 -0.055 0.000 1.296 172 C CA -0.739 58.231 59.018 -0.080 0.000 1.757 172 C CB -0.904 26.679 27.740 -0.261 0.000 2.445 172 C HN 0.410 nan 8.230 nan 0.000 0.571 173 D N 3.115 123.493 120.400 -0.038 0.000 2.116 173 D HA -0.168 4.488 4.640 0.027 0.000 0.193 173 D C 1.681 177.995 176.300 0.022 0.000 0.998 173 D CA 1.613 55.618 54.000 0.009 0.000 0.836 173 D CB -0.344 40.480 40.800 0.040 0.000 0.951 173 D HN 0.929 nan 8.370 nan 0.000 0.449 174 W N 0.713 121.904 121.300 -0.183 0.000 2.333 174 W HA -0.303 4.373 4.660 0.027 0.000 0.316 174 W C 1.728 178.207 176.519 -0.067 0.000 1.215 174 W CA 1.003 58.239 57.345 -0.181 0.000 1.278 174 W CB -0.441 28.834 29.460 -0.308 0.000 1.154 174 W HN 0.014 nan 8.180 nan 0.000 0.486 175 Y N 0.717 120.851 120.300 -0.277 0.000 2.333 175 Y HA -0.185 4.381 4.550 0.027 0.000 0.290 175 Y C 2.745 178.498 175.900 -0.245 0.000 1.144 175 Y CA 1.798 59.694 58.100 -0.340 0.000 1.228 175 Y CB -1.339 37.071 38.460 -0.082 0.000 0.985 175 Y HN 0.121 nan 8.280 nan 0.000 0.542 176 R N 0.021 120.521 120.500 -0.000 0.000 2.075 176 R HA -0.002 4.354 4.340 0.027 0.000 0.220 176 R C 1.898 178.177 176.300 -0.035 0.000 1.118 176 R CA 0.723 56.848 56.100 0.042 0.000 0.986 176 R CB -0.384 29.937 30.300 0.034 0.000 0.884 176 R HN 0.292 nan 8.270 nan 0.000 0.439 177 L N 1.698 122.841 121.223 -0.133 0.000 2.291 177 L HA -0.038 4.318 4.340 0.027 0.000 0.214 177 L C 2.449 179.165 176.870 -0.257 0.000 1.120 177 L CA 0.923 55.690 54.840 -0.121 0.000 0.799 177 L CB -0.295 41.741 42.059 -0.037 0.000 0.925 177 L HN 0.254 nan 8.230 nan 0.000 0.446 178 R N -0.528 119.581 120.500 -0.652 0.000 2.293 178 R HA -0.138 4.218 4.340 0.027 0.000 0.219 178 R C 0.892 176.907 176.300 -0.474 0.000 1.091 178 R CA 1.255 56.842 56.100 -0.855 0.000 1.004 178 R CB -0.579 28.737 30.300 -1.641 0.000 0.865 178 R HN 0.528 nan 8.270 nan 0.000 0.469 179 H N 0.291 119.286 119.070 -0.124 0.000 2.674 179 H HA 0.288 4.861 4.556 0.027 0.000 0.274 179 H C -0.463 174.824 175.328 -0.068 0.000 1.121 179 H CA -0.365 55.642 56.048 -0.069 0.000 1.132 179 H CB 0.567 30.286 29.762 -0.071 0.000 1.606 179 H HN 0.251 nan 8.280 nan 0.000 0.558 180 E N 1.696 121.918 120.200 0.036 0.000 2.212 180 E HA 0.148 4.514 4.350 0.027 0.000 0.268 180 E C -0.076 176.537 176.600 0.022 0.000 0.902 180 E CA -0.710 55.702 56.400 0.021 0.000 0.779 180 E CB 2.250 31.963 29.700 0.022 0.000 1.172 180 E HN 0.276 nan 8.360 nan 0.000 0.409 181 E N 1.187 121.391 120.200 0.007 0.000 2.604 181 E HA 0.097 4.463 4.350 0.027 0.000 0.267 181 E C -1.151 175.490 176.600 0.068 0.000 0.970 181 E CA 0.247 56.660 56.400 0.021 0.000 0.956 181 E CB 0.346 30.050 29.700 0.007 0.000 0.939 181 E HN 0.538 nan 8.360 nan 0.000 0.465 182 A N 6.147 129.035 122.820 0.114 0.000 2.611 182 A HA 0.325 4.661 4.320 0.027 0.000 0.282 182 A C -0.438 177.321 177.584 0.291 0.000 1.114 182 A CA -0.659 51.484 52.037 0.176 0.000 0.800 182 A CB 0.912 20.021 19.000 0.181 0.000 1.325 182 A HN 0.595 nan 8.150 nan 0.000 0.411 183 M N 1.745 121.487 119.600 0.237 0.000 2.504 183 M HA 0.175 4.671 4.480 0.027 0.000 0.370 183 M C 0.252 176.669 176.300 0.195 0.000 1.110 183 M CA 0.405 55.831 55.300 0.209 0.000 0.938 183 M CB -0.010 32.609 32.600 0.031 0.000 1.460 183 M HN 0.845 nan 8.290 nan 0.000 0.535 184 T N -3.558 111.170 114.554 0.289 0.000 2.896 184 T HA 0.560 4.926 4.350 0.027 0.000 0.297 184 T C -2.575 172.279 174.700 0.256 0.000 1.108 184 T CA -1.384 60.853 62.100 0.228 0.000 1.004 184 T CB 2.776 71.719 68.868 0.125 0.000 1.159 184 T HN -0.269 nan 8.240 nan 0.000 0.499 185 P HA -0.043 nan 4.420 nan 0.000 0.215 185 P C 1.009 178.360 177.300 0.085 0.000 1.153 185 P CA 1.069 64.250 63.100 0.136 0.000 0.853 185 P CB -0.037 31.730 31.700 0.110 0.000 0.788 186 D N -0.376 120.071 120.400 0.078 0.000 2.126 186 D HA -0.188 4.469 4.640 0.027 0.000 0.190 186 D C 2.005 178.342 176.300 0.061 0.000 1.001 186 D CA 1.969 56.002 54.000 0.055 0.000 0.841 186 D CB -0.946 39.883 40.800 0.049 0.000 0.949 186 D HN 0.055 nan 8.370 nan 0.000 0.446 187 A N 0.385 123.255 122.820 0.084 0.000 1.969 187 A HA -0.114 4.222 4.320 0.027 0.000 0.218 187 A C 2.459 180.094 177.584 0.085 0.000 1.169 187 A CA 1.822 53.913 52.037 0.090 0.000 0.635 187 A CB -0.626 18.442 19.000 0.113 0.000 0.810 187 A HN 0.233 nan 8.150 nan 0.000 0.445 188 V N -2.387 117.564 119.914 0.062 0.000 2.427 188 V HA -0.153 3.984 4.120 0.027 0.000 0.248 188 V C 2.219 178.315 176.094 0.004 0.000 1.051 188 V CA 1.743 64.040 62.300 -0.005 0.000 1.048 188 V CB -1.456 30.279 31.823 -0.147 0.000 0.666 188 V HN 0.194 nan 8.190 nan 0.000 0.456 189 V N 0.556 120.480 119.914 0.016 0.000 2.392 189 V HA -0.214 3.922 4.120 0.027 0.000 0.249 189 V C 2.974 179.102 176.094 0.056 0.000 1.059 189 V CA 2.263 64.577 62.300 0.023 0.000 1.051 189 V CB -0.928 30.901 31.823 0.011 0.000 0.658 189 V HN 0.451 nan 8.190 nan 0.000 0.455 190 R N 0.045 120.584 120.500 0.065 0.000 2.081 190 R HA -0.045 4.311 4.340 0.027 0.000 0.235 190 R C 2.128 178.509 176.300 0.134 0.000 1.131 190 R CA 1.287 57.440 56.100 0.088 0.000 0.960 190 R CB -1.243 29.103 30.300 0.076 0.000 0.856 190 R HN 0.432 nan 8.270 nan 0.000 0.436 191 L N 0.008 121.318 121.223 0.145 0.000 2.042 191 L HA -0.164 4.192 4.340 0.027 0.000 0.210 191 L C 2.418 179.415 176.870 0.212 0.000 1.076 191 L CA 1.537 56.522 54.840 0.242 0.000 0.749 191 L CB -0.636 41.582 42.059 0.265 0.000 0.893 191 L HN 0.208 nan 8.230 nan 0.000 0.432 192 A N -0.146 122.709 122.820 0.059 0.000 1.877 192 A HA -0.233 4.103 4.320 0.027 0.000 0.216 192 A C 2.153 179.829 177.584 0.154 0.000 1.186 192 A CA 1.706 53.666 52.037 -0.129 0.000 0.620 192 A CB -0.521 18.118 19.000 -0.601 0.000 0.822 192 A HN 0.431 nan 8.150 nan 0.000 0.443 193 E N -0.340 120.029 120.200 0.283 0.000 2.097 193 E HA -0.209 4.157 4.350 0.027 0.000 0.196 193 E C 2.300 179.087 176.600 0.311 0.000 1.000 193 E CA 1.169 57.796 56.400 0.378 0.000 0.804 193 E CB -0.310 29.512 29.700 0.203 0.000 0.740 193 E HN 0.630 nan 8.360 nan 0.000 0.454 194 A N 1.225 124.190 122.820 0.242 0.000 1.902 194 A HA -0.090 4.247 4.320 0.027 0.000 0.217 194 A C 2.360 180.040 177.584 0.160 0.000 1.181 194 A CA 1.652 53.823 52.037 0.223 0.000 0.623 194 A CB -0.558 18.626 19.000 0.306 0.000 0.818 194 A HN 0.303 nan 8.150 nan 0.000 0.443 195 A N -1.572 121.328 122.820 0.134 0.000 1.930 195 A HA -0.073 4.263 4.320 0.027 0.000 0.217 195 A C 2.117 179.745 177.584 0.074 0.000 1.175 195 A CA 1.581 53.569 52.037 -0.082 0.000 0.627 195 A CB -0.785 18.188 19.000 -0.045 0.000 0.815 195 A HN 0.725 nan 8.150 nan 0.000 0.443 196 Y N 0.921 121.325 120.300 0.174 0.000 2.181 196 Y HA -0.197 4.369 4.550 0.027 0.000 0.288 196 Y C 2.221 178.114 175.900 -0.012 0.000 1.146 196 Y CA 2.161 60.351 58.100 0.149 0.000 1.164 196 Y CB -0.052 38.613 38.460 0.342 0.000 0.982 196 Y HN 0.305 nan 8.280 nan 0.000 0.515 197 E N 0.338 120.489 120.200 -0.083 0.000 2.106 197 E HA -0.177 4.189 4.350 0.027 0.000 0.192 197 E C 2.040 178.408 176.600 -0.387 0.000 0.984 197 E CA 1.319 57.576 56.400 -0.238 0.000 0.806 197 E CB -0.232 29.437 29.700 -0.052 0.000 0.750 197 E HN 0.326 nan 8.360 nan 0.000 0.458 198 K N 0.053 120.189 120.400 -0.440 0.000 2.044 198 K HA -0.062 4.274 4.320 0.027 0.000 0.204 198 K C 1.534 177.590 176.600 -0.906 0.000 1.049 198 K CA 1.249 57.106 56.287 -0.718 0.000 0.945 198 K CB -0.316 31.628 32.500 -0.927 0.000 0.724 198 K HN 0.169 nan 8.250 nan 0.000 0.440 199 Y N -1.478 118.465 120.300 -0.595 0.000 2.462 199 Y HA 0.286 4.853 4.550 0.027 0.000 0.253 199 Y C 1.158 176.544 175.900 -0.857 0.000 1.095 199 Y CA 0.035 57.660 58.100 -0.792 0.000 1.283 199 Y CB 0.890 38.620 38.460 -1.216 0.000 1.138 199 Y HN 0.228 nan 8.280 nan 0.000 0.522 200 G N 0.680 109.049 108.800 -0.718 0.000 2.176 200 G HA2 -0.303 3.673 3.960 0.027 0.000 0.252 200 G HA3 -0.303 3.673 3.960 0.027 0.000 0.252 200 G C -0.190 174.570 174.900 -0.232 0.000 1.024 200 G CA -0.395 44.296 45.100 -0.683 0.000 0.755 200 G HN 0.131 nan 8.290 nan 0.000 0.507 201 F N 0.349 120.287 119.950 -0.020 0.000 2.629 201 F HA 0.155 4.699 4.527 0.028 0.000 0.369 201 F C 1.635 177.344 175.800 -0.150 0.000 1.125 201 F CA 0.436 58.310 58.000 -0.210 0.000 1.330 201 F CB 0.399 38.975 39.000 -0.706 0.000 1.071 201 F HN 0.057 nan 8.300 nan 0.000 0.595 202 N N 0.804 119.505 118.700 0.001 0.000 2.414 202 N HA 0.002 4.758 4.740 0.027 0.000 0.177 202 N C -0.492 174.910 175.510 -0.181 0.000 1.062 202 N CA 0.481 53.518 53.050 -0.022 0.000 0.890 202 N CB 0.273 38.779 38.487 0.032 0.000 1.070 202 N HN 0.530 nan 8.380 nan 0.000 0.454 203 D N -0.225 119.952 120.400 -0.372 0.000 2.433 203 D HA 0.410 5.067 4.640 0.027 0.000 0.236 203 D C -0.696 175.085 176.300 -0.865 0.000 1.026 203 D CA -0.268 53.481 54.000 -0.418 0.000 0.884 203 D CB 1.720 42.391 40.800 -0.215 0.000 1.384 203 D HN -0.170 nan 8.370 nan 0.000 0.477 204 F N 0.158 119.943 119.950 -0.276 0.000 2.603 204 F HA 0.442 4.985 4.527 0.026 0.000 0.317 204 F C 0.193 175.790 175.800 -0.338 0.000 1.066 204 F CA -0.948 56.846 58.000 -0.343 0.000 0.941 204 F CB 2.451 41.264 39.000 -0.313 0.000 1.291 204 F HN -0.010 nan 8.300 nan 0.000 0.472 205 K N 1.961 122.263 120.400 -0.163 0.000 2.507 205 K HA 0.647 4.983 4.320 0.027 0.000 0.251 205 K C -2.205 174.275 176.600 -0.201 0.000 0.943 205 K CA -0.775 55.334 56.287 -0.297 0.000 0.794 205 K CB 1.954 34.092 32.500 -0.603 0.000 1.188 205 K HN 0.601 nan 8.250 nan 0.000 0.428 206 L N 4.022 125.138 121.223 -0.178 0.000 2.287 206 L HA 0.432 4.789 4.340 0.027 0.000 0.287 206 L C -0.678 176.081 176.870 -0.185 0.000 1.022 206 L CA -0.274 54.463 54.840 -0.171 0.000 0.814 206 L CB 1.078 43.042 42.059 -0.158 0.000 1.217 206 L HN 0.594 nan 8.230 nan 0.000 0.420 207 K N 3.619 123.836 120.400 -0.304 0.000 2.402 207 K HA 0.509 4.845 4.320 0.027 0.000 0.285 207 K C 0.249 176.820 176.600 -0.049 0.000 1.054 207 K CA 0.478 56.578 56.287 -0.311 0.000 1.001 207 K CB 0.384 32.349 32.500 -0.892 0.000 0.946 207 K HN 0.831 nan 8.250 nan 0.000 0.473 208 G N 1.783 110.595 108.800 0.019 0.000 2.702 208 G HA2 0.473 4.449 3.960 0.027 0.000 0.254 208 G HA3 0.473 4.449 3.960 0.027 0.000 0.254 208 G C 0.296 175.262 174.900 0.110 0.000 1.380 208 G CA -0.592 44.591 45.100 0.138 0.000 1.042 208 G HN 1.037 nan 8.290 nan 0.000 0.557 209 G N -2.426 106.432 108.800 0.096 0.000 2.198 209 G HA2 -0.136 3.840 3.960 0.027 0.000 0.260 209 G HA3 -0.136 3.840 3.960 0.027 0.000 0.260 209 G C 0.564 175.548 174.900 0.139 0.000 1.025 209 G CA 0.743 45.894 45.100 0.085 0.000 0.769 209 G HN 1.104 nan 8.290 nan 0.000 0.507 210 V N -0.860 119.130 119.914 0.128 0.000 2.840 210 V HA 0.413 4.549 4.120 0.027 0.000 0.234 210 V C 1.782 177.852 176.094 -0.040 0.000 1.159 210 V CA 1.386 63.711 62.300 0.042 0.000 1.194 210 V CB -0.174 31.644 31.823 -0.008 0.000 0.971 210 V HN 0.337 nan 8.190 nan 0.000 0.494 211 L N -0.252 120.901 121.223 -0.117 0.000 2.687 211 L HA 0.753 5.109 4.340 0.027 0.000 0.252 211 L C 0.555 177.437 176.870 0.020 0.000 1.115 211 L CA -0.645 54.125 54.840 -0.117 0.000 0.893 211 L CB 0.303 42.199 42.059 -0.271 0.000 1.670 211 L HN 0.181 nan 8.230 nan 0.000 0.531 212 A N -0.084 122.737 122.820 0.002 0.000 2.511 212 A HA 0.329 4.666 4.320 0.027 0.000 0.242 212 A C 1.203 178.817 177.584 0.050 0.000 1.069 212 A CA 0.338 52.387 52.037 0.020 0.000 0.763 212 A CB 0.121 19.104 19.000 -0.028 0.000 1.001 212 A HN 0.893 nan 8.150 nan 0.000 0.498 213 G N 0.906 109.732 108.800 0.043 0.000 2.442 213 G HA2 -0.095 3.881 3.960 0.027 0.000 0.219 213 G HA3 -0.095 3.881 3.960 0.027 0.000 0.219 213 G C 1.334 176.140 174.900 -0.156 0.000 1.141 213 G CA 1.722 46.807 45.100 -0.025 0.000 0.763 213 G HN 1.104 nan 8.290 nan 0.000 0.554 214 E N 0.643 120.714 120.200 -0.214 0.000 2.118 214 E HA -0.173 4.193 4.350 0.027 0.000 0.195 214 E C 2.118 178.644 176.600 -0.123 0.000 0.992 214 E CA 1.813 58.075 56.400 -0.229 0.000 0.804 214 E CB -0.618 28.955 29.700 -0.211 0.000 0.741 214 E HN 0.722 nan 8.360 nan 0.000 0.458 215 E N -0.077 120.094 120.200 -0.047 0.000 2.107 215 E HA -0.149 4.217 4.350 0.027 0.000 0.191 215 E C 2.141 178.803 176.600 0.104 0.000 0.982 215 E CA 1.136 57.543 56.400 0.011 0.000 0.809 215 E CB -0.009 29.685 29.700 -0.009 0.000 0.756 215 E HN 0.703 nan 8.360 nan 0.000 0.459 216 E N 0.087 120.384 120.200 0.161 0.000 2.204 216 E HA -0.142 4.225 4.350 0.027 0.000 0.194 216 E C 1.999 178.742 176.600 0.238 0.000 0.989 216 E CA 0.605 57.188 56.400 0.305 0.000 0.824 216 E CB -0.055 29.891 29.700 0.410 0.000 0.756 216 E HN 0.341 nan 8.360 nan 0.000 0.477 217 A N 2.004 124.913 122.820 0.148 0.000 1.902 217 A HA -0.218 4.118 4.320 0.027 0.000 0.217 217 A C 1.982 179.678 177.584 0.186 0.000 1.181 217 A CA 1.278 53.407 52.037 0.154 0.000 0.623 217 A CB -0.248 18.756 19.000 0.008 0.000 0.818 217 A HN 0.072 nan 8.150 nan 0.000 0.443 218 E N 0.578 120.857 120.200 0.132 0.000 2.153 218 E HA -0.115 4.251 4.350 0.027 0.000 0.194 218 E C 2.213 178.888 176.600 0.125 0.000 0.988 218 E CA 1.355 57.834 56.400 0.133 0.000 0.811 218 E CB -0.708 29.047 29.700 0.091 0.000 0.746 218 E HN 0.571 nan 8.360 nan 0.000 0.466 219 S N 1.012 116.798 115.700 0.143 0.000 2.383 219 S HA -0.081 4.405 4.470 0.027 0.000 0.227 219 S C 1.995 176.638 174.600 0.072 0.000 1.026 219 S CA 0.604 58.868 58.200 0.107 0.000 0.981 219 S CB -0.063 63.204 63.200 0.111 0.000 0.818 219 S HN 0.156 nan 8.310 nan 0.000 0.472 220 I N 1.621 122.250 120.570 0.098 0.000 2.179 220 I HA -0.112 4.074 4.170 0.027 0.000 0.242 220 I C 2.349 178.509 176.117 0.071 0.000 1.088 220 I CA 1.049 62.395 61.300 0.078 0.000 1.357 220 I CB -1.699 36.367 38.000 0.110 0.000 1.051 220 I HN 0.147 nan 8.210 nan 0.000 0.409 221 V N 1.660 121.634 119.914 0.100 0.000 2.252 221 V HA -0.310 3.827 4.120 0.027 0.000 0.249 221 V C 2.903 179.024 176.094 0.044 0.000 1.056 221 V CA 2.065 64.407 62.300 0.071 0.000 1.022 221 V CB -1.411 30.475 31.823 0.105 0.000 0.641 221 V HN 0.477 nan 8.190 nan 0.000 0.445 222 A N -0.261 122.589 122.820 0.050 0.000 1.908 222 A HA -0.201 4.135 4.320 0.027 0.000 0.218 222 A C 2.225 179.816 177.584 0.013 0.000 1.181 222 A CA 2.182 54.233 52.037 0.025 0.000 0.627 222 A CB -0.604 18.415 19.000 0.032 0.000 0.818 222 A HN 0.512 nan 8.150 nan 0.000 0.445 223 L N -0.951 120.289 121.223 0.028 0.000 2.109 223 L HA -0.098 4.258 4.340 0.027 0.000 0.207 223 L C 3.052 179.985 176.870 0.105 0.000 1.086 223 L CA 0.924 55.800 54.840 0.059 0.000 0.760 223 L CB -0.459 41.600 42.059 -0.001 0.000 0.910 223 L HN 0.412 nan 8.230 nan 0.000 0.437 224 A N -0.502 122.356 122.820 0.063 0.000 1.883 224 A HA -0.245 4.091 4.320 0.027 0.000 0.217 224 A C 2.252 179.858 177.584 0.037 0.000 1.186 224 A CA 1.494 53.569 52.037 0.063 0.000 0.624 224 A CB -0.488 18.530 19.000 0.031 0.000 0.822 224 A HN 0.437 nan 8.150 nan 0.000 0.444 225 Q N -1.007 118.794 119.800 0.001 0.000 2.112 225 Q HA -0.255 4.101 4.340 0.027 0.000 0.206 225 Q C 2.254 178.198 176.000 -0.094 0.000 0.987 225 Q CA 1.963 57.744 55.803 -0.037 0.000 0.858 225 Q CB -0.303 28.414 28.738 -0.035 0.000 0.905 225 Q HN 0.636 nan 8.270 nan 0.000 0.420 226 R N 0.044 120.459 120.500 -0.142 0.000 2.119 226 R HA -0.043 4.313 4.340 0.027 0.000 0.222 226 R C 0.024 175.963 176.300 -0.601 0.000 1.088 226 R CA 0.904 56.761 56.100 -0.404 0.000 0.984 226 R CB 0.216 30.200 30.300 -0.527 0.000 0.884 226 R HN 0.078 nan 8.270 nan 0.000 0.447 227 F N 0.467 120.370 119.950 -0.078 0.000 2.622 227 F HA 0.404 4.948 4.527 0.027 0.000 0.338 227 F C -1.805 173.985 175.800 -0.017 0.000 1.334 227 F CA -2.576 55.393 58.000 -0.052 0.000 1.179 227 F CB 1.842 40.841 39.000 -0.003 0.000 1.471 227 F HN -0.036 nan 8.300 nan 0.000 0.576 228 P HA -0.172 nan 4.420 nan 0.000 0.223 228 P C 0.794 178.132 177.300 0.062 0.000 1.144 228 P CA 1.439 64.570 63.100 0.052 0.000 0.783 228 P CB 0.324 32.029 31.700 0.008 0.000 0.771 229 Q N -1.288 118.564 119.800 0.086 0.000 2.319 229 Q HA 0.323 4.679 4.340 0.027 0.000 0.209 229 Q C 0.842 176.892 176.000 0.084 0.000 0.884 229 Q CA -0.076 55.770 55.803 0.073 0.000 0.938 229 Q CB 0.072 28.848 28.738 0.064 0.000 1.098 229 Q HN 0.127 nan 8.270 nan 0.000 0.517 230 A N 1.004 123.900 122.820 0.127 0.000 2.371 230 A HA 0.399 4.735 4.320 0.027 0.000 0.257 230 A C -0.349 177.278 177.584 0.071 0.000 1.089 230 A CA -0.301 51.805 52.037 0.114 0.000 0.794 230 A CB 0.403 19.531 19.000 0.213 0.000 1.029 230 A HN 0.184 nan 8.150 nan 0.000 0.488 231 R N 0.700 121.214 120.500 0.023 0.000 2.254 231 R HA 0.554 4.910 4.340 0.027 0.000 0.318 231 R C -1.184 175.078 176.300 -0.063 0.000 1.031 231 R CA 0.121 56.212 56.100 -0.014 0.000 0.905 231 R CB 0.689 30.984 30.300 -0.008 0.000 1.050 231 R HN 0.655 nan 8.270 nan 0.000 0.456 232 I N 1.028 121.536 120.570 -0.103 0.000 2.619 232 I HA 0.267 4.454 4.170 0.027 0.000 0.292 232 I C -0.073 175.866 176.117 -0.297 0.000 1.100 232 I CA -0.544 60.670 61.300 -0.145 0.000 1.043 232 I CB 2.506 40.485 38.000 -0.035 0.000 1.239 232 I HN 0.454 nan 8.210 nan 0.000 0.420 233 T N 5.337 119.647 114.554 -0.408 0.000 2.930 233 T HA 0.733 5.100 4.350 0.027 0.000 0.290 233 T C -1.603 172.956 174.700 -0.236 0.000 1.052 233 T CA -0.486 61.333 62.100 -0.468 0.000 1.017 233 T CB 1.588 69.894 68.868 -0.937 0.000 1.137 233 T HN 0.366 nan 8.240 nan 0.000 0.511 234 L N 3.090 124.232 121.223 -0.135 0.000 2.341 234 L HA 0.740 5.097 4.340 0.027 0.000 0.278 234 L C -1.302 175.502 176.870 -0.111 0.000 1.005 234 L CA -0.382 54.423 54.840 -0.058 0.000 0.818 234 L CB 1.817 43.932 42.059 0.093 0.000 1.259 234 L HN 0.636 nan 8.230 nan 0.000 0.418 235 D N 6.150 126.472 120.400 -0.131 0.000 2.408 235 D HA 0.460 5.116 4.640 0.027 0.000 0.261 235 D C -2.255 173.930 176.300 -0.191 0.000 1.190 235 D CA -1.889 52.018 54.000 -0.155 0.000 0.910 235 D CB 1.734 42.488 40.800 -0.077 0.000 1.097 235 D HN 0.349 nan 8.370 nan 0.000 0.522 236 P HA 0.090 nan 4.420 nan 0.000 0.253 236 P C -0.386 176.732 177.300 -0.304 0.000 1.260 236 P CA -0.054 62.764 63.100 -0.470 0.000 0.800 236 P CB 0.037 31.004 31.700 -1.222 0.000 1.162 237 N N 0.156 118.741 118.700 -0.192 0.000 2.727 237 N HA -0.189 4.567 4.740 0.027 0.000 0.249 237 N C 0.952 176.391 175.510 -0.118 0.000 1.048 237 N CA 1.377 54.374 53.050 -0.088 0.000 0.714 237 N CB -1.876 36.632 38.487 0.035 0.000 0.959 237 N HN 0.435 nan 8.380 nan 0.000 0.544 238 G N -1.479 107.191 108.800 -0.217 0.000 2.179 238 G HA2 -0.304 3.672 3.960 0.027 0.000 0.257 238 G HA3 -0.304 3.672 3.960 0.027 0.000 0.257 238 G C 1.118 175.930 174.900 -0.146 0.000 1.010 238 G CA 1.050 46.044 45.100 -0.177 0.000 0.736 238 G HN 0.921 nan 8.290 nan 0.000 0.513 239 A N -0.878 121.811 122.820 -0.219 0.000 1.969 239 A HA 0.279 4.615 4.320 0.027 0.000 0.218 239 A C 1.267 178.893 177.584 0.071 0.000 1.169 239 A CA 1.072 53.054 52.037 -0.092 0.000 0.635 239 A CB -0.205 18.755 19.000 -0.067 0.000 0.810 239 A HN 0.609 nan 8.150 nan 0.000 0.445 240 W N 1.266 122.564 121.300 -0.003 0.000 2.170 240 W HA 0.421 5.096 4.660 0.025 0.000 0.336 240 W C 1.062 177.586 176.519 0.009 0.000 1.283 240 W CA -0.749 56.598 57.345 0.004 0.000 1.224 240 W CB -0.182 29.286 29.460 0.013 0.000 1.132 240 W HN 0.343 nan 8.180 nan 0.000 0.571 241 S N 1.726 117.572 115.700 0.244 0.000 2.606 241 S HA 0.038 4.524 4.470 0.027 0.000 0.257 241 S C 0.958 175.667 174.600 0.181 0.000 1.327 241 S CA -0.436 57.857 58.200 0.155 0.000 0.984 241 S CB 0.683 63.943 63.200 0.100 0.000 0.941 241 S HN 0.430 nan 8.310 nan 0.000 0.576 242 L N 1.744 123.051 121.223 0.141 0.000 2.017 242 L HA -0.072 4.284 4.340 0.027 0.000 0.208 242 L C 2.028 179.001 176.870 0.171 0.000 1.073 242 L CA 2.034 56.974 54.840 0.167 0.000 0.745 242 L CB -1.689 40.433 42.059 0.105 0.000 0.894 242 L HN 0.861 nan 8.230 nan 0.000 0.432 243 N N -0.869 117.892 118.700 0.102 0.000 2.166 243 N HA -0.195 4.562 4.740 0.027 0.000 0.186 243 N C 1.581 177.126 175.510 0.058 0.000 1.019 243 N CA 1.292 54.382 53.050 0.067 0.000 0.856 243 N CB -0.073 38.434 38.487 0.033 0.000 0.993 243 N HN 0.532 nan 8.380 nan 0.000 0.426 244 E N 0.902 121.138 120.200 0.059 0.000 2.077 244 E HA -0.134 4.232 4.350 0.027 0.000 0.193 244 E C 2.113 178.705 176.600 -0.014 0.000 0.989 244 E CA 1.052 57.432 56.400 -0.033 0.000 0.800 244 E CB -0.076 29.584 29.700 -0.065 0.000 0.746 244 E HN 0.371 nan 8.360 nan 0.000 0.452 245 A N 0.950 123.903 122.820 0.221 0.000 1.933 245 A HA -0.177 4.159 4.320 0.027 0.000 0.218 245 A C 2.168 180.049 177.584 0.496 0.000 1.175 245 A CA 1.151 53.471 52.037 0.471 0.000 0.628 245 A CB -0.570 18.757 19.000 0.545 0.000 0.814 245 A HN 0.148 nan 8.150 nan 0.000 0.444 246 I N -0.559 120.197 120.570 0.310 0.000 2.252 246 I HA -0.236 3.950 4.170 0.027 0.000 0.245 246 I C 2.468 178.626 176.117 0.068 0.000 1.102 246 I CA 1.731 63.106 61.300 0.125 0.000 1.385 246 I CB -0.214 37.797 38.000 0.019 0.000 1.064 246 I HN 0.374 nan 8.210 nan 0.000 0.414 247 K N 1.703 122.123 120.400 0.033 0.000 2.032 247 K HA -0.201 4.135 4.320 0.027 0.000 0.209 247 K C 2.133 178.743 176.600 0.016 0.000 1.048 247 K CA 1.783 58.067 56.287 -0.004 0.000 0.927 247 K CB -0.161 32.303 32.500 -0.061 0.000 0.712 247 K HN 0.242 nan 8.250 nan 0.000 0.441 248 I N 0.600 121.141 120.570 -0.047 0.000 2.315 248 I HA -0.165 4.021 4.170 0.027 0.000 0.248 248 I C 2.480 178.704 176.117 0.177 0.000 1.117 248 I CA 1.282 62.557 61.300 -0.042 0.000 1.404 248 I CB -0.533 37.229 38.000 -0.397 0.000 1.071 248 I HN 0.421 nan 8.210 nan 0.000 0.419 249 G N 0.718 109.668 108.800 0.250 0.000 2.418 249 G HA2 -0.215 3.761 3.960 0.027 0.000 0.217 249 G HA3 -0.215 3.761 3.960 0.027 0.000 0.217 249 G C 1.754 176.738 174.900 0.140 0.000 1.158 249 G CA 0.505 45.779 45.100 0.290 0.000 0.771 249 G HN 0.277 nan 8.290 nan 0.000 0.545 250 K N -0.777 119.671 120.400 0.080 0.000 2.057 250 K HA -0.100 4.237 4.320 0.027 0.000 0.207 250 K C 2.145 178.784 176.600 0.065 0.000 1.049 250 K CA 1.216 57.526 56.287 0.038 0.000 0.931 250 K CB -0.372 32.141 32.500 0.020 0.000 0.714 250 K HN 0.401 nan 8.250 nan 0.000 0.440 251 Y N 1.574 121.872 120.300 -0.003 0.000 2.053 251 Y HA -0.221 4.345 4.550 0.026 0.000 0.277 251 Y C 1.537 177.444 175.900 0.013 0.000 1.159 251 Y CA 1.646 59.743 58.100 -0.005 0.000 1.125 251 Y CB -0.198 38.248 38.460 -0.024 0.000 0.969 251 Y HN -0.053 nan 8.280 nan 0.000 0.492 252 L N 0.881 122.168 121.223 0.106 0.000 2.627 252 L HA -0.005 4.351 4.340 0.027 0.000 0.233 252 L C 2.072 178.942 176.870 0.001 0.000 1.144 252 L CA 0.339 55.194 54.840 0.024 0.000 0.892 252 L CB -0.441 41.730 42.059 0.187 0.000 1.039 252 L HN 0.155 nan 8.230 nan 0.000 0.442 253 K N 1.787 122.182 120.400 -0.008 0.000 2.071 253 K HA -0.221 4.115 4.320 0.027 0.000 0.217 253 K C 1.809 178.402 176.600 -0.011 0.000 1.054 253 K CA 2.035 58.323 56.287 0.001 0.000 0.937 253 K CB -0.650 31.840 32.500 -0.017 0.000 0.719 253 K HN 0.284 nan 8.250 nan 0.000 0.454 254 G N -1.811 106.959 108.800 -0.050 0.000 2.920 254 G HA2 -0.028 3.948 3.960 0.027 0.000 0.208 254 G HA3 -0.028 3.948 3.960 0.027 0.000 0.208 254 G C 0.896 175.781 174.900 -0.024 0.000 1.159 254 G CA 0.538 45.616 45.100 -0.037 0.000 0.784 254 G HN 0.374 nan 8.290 nan 0.000 0.535 255 S N -0.421 115.268 115.700 -0.019 0.000 2.545 255 S HA 0.286 4.772 4.470 0.027 0.000 0.232 255 S C 0.773 175.376 174.600 0.006 0.000 1.070 255 S CA -0.422 57.777 58.200 -0.002 0.000 0.923 255 S CB 0.292 63.493 63.200 0.003 0.000 0.806 255 S HN 0.144 nan 8.310 nan 0.000 0.506 256 L N 2.165 123.397 121.223 0.015 0.000 2.367 256 L HA 0.326 4.682 4.340 0.027 0.000 0.275 256 L C 1.358 178.222 176.870 -0.011 0.000 1.129 256 L CA -0.460 54.376 54.840 -0.006 0.000 0.839 256 L CB 1.032 43.119 42.059 0.048 0.000 1.133 256 L HN 0.249 nan 8.230 nan 0.000 0.453 257 A N 4.682 127.449 122.820 -0.088 0.000 1.970 257 A HA 0.023 4.359 4.320 0.027 0.000 0.216 257 A C 0.219 177.882 177.584 0.132 0.000 1.170 257 A CA 1.090 53.122 52.037 -0.008 0.000 0.645 257 A CB -0.039 18.941 19.000 -0.033 0.000 0.816 257 A HN 0.767 nan 8.150 nan 0.000 0.447 258 Y N -5.539 114.788 120.300 0.044 0.000 2.774 258 Y HA 0.606 5.174 4.550 0.029 0.000 0.346 258 Y C -0.760 175.179 175.900 0.065 0.000 1.222 258 Y CA -1.385 56.752 58.100 0.061 0.000 1.088 258 Y CB 0.453 38.932 38.460 0.031 0.000 1.354 258 Y HN 0.210 nan 8.280 nan 0.000 0.455 259 A N 1.415 124.432 122.820 0.328 0.000 2.287 259 A HA 0.572 4.908 4.320 0.027 0.000 0.317 259 A C -0.945 176.722 177.584 0.139 0.000 1.220 259 A CA -0.613 51.532 52.037 0.179 0.000 0.835 259 A CB 1.015 20.130 19.000 0.192 0.000 1.180 259 A HN 0.726 nan 8.150 nan 0.000 0.500 260 E N 2.689 122.932 120.200 0.071 0.000 2.200 260 E HA 0.230 4.596 4.350 0.027 0.000 0.283 260 E C -0.674 175.848 176.600 -0.131 0.000 1.015 260 E CA -0.527 55.886 56.400 0.022 0.000 0.819 260 E CB 0.390 30.125 29.700 0.059 0.000 1.081 260 E HN 0.661 nan 8.360 nan 0.000 0.397 261 D N 5.134 125.451 120.400 -0.139 0.000 2.745 261 D HA -0.171 4.485 4.640 0.027 0.000 0.225 261 D C -1.653 174.456 176.300 -0.318 0.000 1.212 261 D CA 0.212 54.098 54.000 -0.191 0.000 0.632 261 D CB -0.444 40.281 40.800 -0.126 0.000 0.994 261 D HN 0.498 nan 8.370 nan 0.000 0.407 262 P HA -0.136 nan 4.420 nan 0.000 0.216 262 P C 0.986 178.091 177.300 -0.325 0.000 1.150 262 P CA 1.341 64.142 63.100 -0.498 0.000 0.837 262 P CB 0.086 31.386 31.700 -0.667 0.000 0.786 263 C N -4.386 114.762 119.300 -0.252 0.000 3.318 263 C HA 0.954 5.431 4.460 0.027 0.000 0.329 263 C C 0.257 175.207 174.990 -0.067 0.000 1.449 263 C CA -0.322 58.645 59.018 -0.084 0.000 1.397 263 C CB 1.540 29.306 27.740 0.044 0.000 1.810 263 C HN 0.367 nan 8.230 nan 0.000 0.449 264 G N -0.766 108.031 108.800 -0.006 0.000 2.782 264 G HA2 0.819 4.795 3.960 0.027 0.000 0.304 264 G HA3 0.819 4.795 3.960 0.027 0.000 0.304 264 G C -0.470 174.457 174.900 0.044 0.000 1.315 264 G CA -0.141 44.963 45.100 0.007 0.000 0.791 264 G HN 1.865 nan 8.290 nan 0.000 0.519 265 A N -0.370 122.479 122.820 0.047 0.000 2.586 265 A HA 0.521 4.857 4.320 0.027 0.000 0.231 265 A C 0.459 178.092 177.584 0.081 0.000 1.055 265 A CA 1.425 53.506 52.037 0.074 0.000 0.756 265 A CB -0.309 18.721 19.000 0.049 0.000 0.988 265 A HN 1.426 nan 8.150 nan 0.000 0.509 266 E N 0.133 120.408 120.200 0.127 0.000 2.393 266 E HA 0.317 4.683 4.350 0.027 0.000 0.282 266 E C -0.549 176.173 176.600 0.203 0.000 1.096 266 E CA -0.583 55.892 56.400 0.124 0.000 0.866 266 E CB 0.043 29.807 29.700 0.107 0.000 1.232 266 E HN 0.634 nan 8.360 nan 0.000 0.431 267 Q N -0.023 119.864 119.800 0.145 0.000 2.468 267 Q HA -0.326 4.030 4.340 0.027 0.000 0.256 267 Q C 0.827 176.825 176.000 -0.003 0.000 0.984 267 Q CA 1.523 57.419 55.803 0.155 0.000 1.110 267 Q CB -1.762 27.160 28.738 0.307 0.000 1.527 267 Q HN 1.446 nan 8.270 nan 0.000 0.535 268 G N -1.527 107.224 108.800 -0.081 0.000 2.194 268 G HA2 -0.290 3.686 3.960 0.027 0.000 0.236 268 G HA3 -0.290 3.686 3.960 0.027 0.000 0.236 268 G C -0.114 174.568 174.900 -0.363 0.000 0.987 268 G CA 0.061 44.996 45.100 -0.275 0.000 0.635 268 G HN 0.255 nan 8.290 nan 0.000 0.520 269 F N 2.448 122.401 119.950 0.005 0.000 2.379 269 F HA 0.642 5.180 4.527 0.019 0.000 0.332 269 F C 1.255 177.058 175.800 0.004 0.000 1.096 269 F CA -0.151 57.853 58.000 0.007 0.000 1.105 269 F CB 1.537 40.549 39.000 0.020 0.000 1.189 269 F HN 0.245 nan 8.300 nan 0.000 0.515 270 S N 0.959 116.767 115.700 0.180 0.000 2.634 270 S HA 0.359 4.845 4.470 0.027 0.000 0.261 270 S C 1.287 175.951 174.600 0.108 0.000 1.271 270 S CA -0.281 57.977 58.200 0.097 0.000 0.985 270 S CB 1.126 64.355 63.200 0.048 0.000 0.968 270 S HN 0.844 nan 8.310 nan 0.000 0.568 271 G N 0.344 109.185 108.800 0.069 0.000 2.422 271 G HA2 -0.112 3.864 3.960 0.027 0.000 0.218 271 G HA3 -0.112 3.864 3.960 0.027 0.000 0.218 271 G C 1.550 176.491 174.900 0.068 0.000 1.140 271 G CA 0.200 45.335 45.100 0.058 0.000 0.775 271 G HN 0.755 nan 8.290 nan 0.000 0.545 272 R N 0.216 120.763 120.500 0.078 0.000 2.081 272 R HA 0.002 4.358 4.340 0.027 0.000 0.235 272 R C 2.528 178.888 176.300 0.100 0.000 1.131 272 R CA 1.445 57.602 56.100 0.094 0.000 0.960 272 R CB -0.180 30.190 30.300 0.116 0.000 0.856 272 R HN 0.438 nan 8.270 nan 0.000 0.436 273 E N -0.267 119.999 120.200 0.110 0.000 2.028 273 E HA -0.152 4.214 4.350 0.027 0.000 0.191 273 E C 1.999 178.640 176.600 0.068 0.000 0.988 273 E CA 1.411 57.879 56.400 0.114 0.000 0.799 273 E CB 0.038 29.860 29.700 0.203 0.000 0.755 273 E HN 0.061 nan 8.360 nan 0.000 0.447 274 V N 1.256 121.216 119.914 0.076 0.000 2.343 274 V HA -0.277 3.859 4.120 0.027 0.000 0.247 274 V C 2.312 178.467 176.094 0.101 0.000 1.051 274 V CA 1.441 63.770 62.300 0.050 0.000 1.036 274 V CB -0.368 31.497 31.823 0.071 0.000 0.654 274 V HN 0.359 nan 8.190 nan 0.000 0.451 275 M N -0.316 119.345 119.600 0.101 0.000 2.159 275 M HA -0.147 4.349 4.480 0.027 0.000 0.263 275 M C 2.386 178.798 176.300 0.187 0.000 1.063 275 M CA 2.092 57.472 55.300 0.134 0.000 1.110 275 M CB -1.054 31.587 32.600 0.069 0.000 1.374 275 M HN 0.446 nan 8.290 nan 0.000 0.411 276 A N 0.105 123.001 122.820 0.126 0.000 1.930 276 A HA -0.153 4.183 4.320 0.027 0.000 0.217 276 A C 2.004 179.644 177.584 0.094 0.000 1.175 276 A CA 1.490 53.592 52.037 0.108 0.000 0.627 276 A CB -0.582 18.467 19.000 0.081 0.000 0.815 276 A HN 0.542 nan 8.150 nan 0.000 0.443 277 E N -1.342 118.903 120.200 0.074 0.000 2.106 277 E HA -0.146 4.220 4.350 0.027 0.000 0.192 277 E C 1.710 178.353 176.600 0.072 0.000 0.984 277 E CA 1.125 57.544 56.400 0.032 0.000 0.806 277 E CB -0.264 29.417 29.700 -0.031 0.000 0.750 277 E HN 0.713 nan 8.360 nan 0.000 0.458 278 F N 1.993 121.951 119.950 0.014 0.000 2.069 278 F HA -0.241 4.299 4.527 0.022 0.000 0.298 278 F C 2.433 178.259 175.800 0.044 0.000 1.113 278 F CA 1.758 59.781 58.000 0.039 0.000 1.214 278 F CB -0.100 38.939 39.000 0.064 0.000 0.978 278 F HN -0.212 nan 8.300 nan 0.000 0.474 279 R N 0.119 120.737 120.500 0.198 0.000 2.094 279 R HA -0.256 4.100 4.340 0.027 0.000 0.239 279 R C 2.607 178.873 176.300 -0.057 0.000 1.137 279 R CA 2.137 58.291 56.100 0.091 0.000 0.943 279 R CB -0.469 29.933 30.300 0.170 0.000 0.850 279 R HN 0.316 nan 8.270 nan 0.000 0.433 280 R N -0.321 120.162 120.500 -0.028 0.000 2.091 280 R HA -0.135 4.221 4.340 0.027 0.000 0.238 280 R C 2.019 178.266 176.300 -0.090 0.000 1.136 280 R CA 1.729 57.803 56.100 -0.043 0.000 0.959 280 R CB -0.258 30.030 30.300 -0.020 0.000 0.856 280 R HN 0.316 nan 8.270 nan 0.000 0.437 281 A N -0.557 122.180 122.820 -0.139 0.000 2.014 281 A HA -0.097 4.239 4.320 0.027 0.000 0.218 281 A C 2.061 179.521 177.584 -0.206 0.000 1.163 281 A CA 1.718 53.662 52.037 -0.154 0.000 0.652 281 A CB -0.399 18.515 19.000 -0.144 0.000 0.808 281 A HN 0.634 nan 8.150 nan 0.000 0.449 282 T N -5.754 108.600 114.554 -0.333 0.000 3.042 282 T HA 0.410 4.777 4.350 0.027 0.000 0.245 282 T C 1.534 176.131 174.700 -0.171 0.000 1.029 282 T CA 1.209 63.123 62.100 -0.310 0.000 1.120 282 T CB 0.061 68.581 68.868 -0.581 0.000 0.917 282 T HN 1.642 nan 8.240 nan 0.000 0.467 283 G N 1.366 110.081 108.800 -0.143 0.000 2.157 283 G HA2 -0.179 3.797 3.960 0.027 0.000 0.248 283 G HA3 -0.179 3.797 3.960 0.027 0.000 0.248 283 G C -0.105 174.791 174.900 -0.006 0.000 0.979 283 G CA 0.153 45.221 45.100 -0.053 0.000 0.650 283 G HN 0.646 nan 8.290 nan 0.000 0.529 284 L N 1.691 122.913 121.223 -0.003 0.000 2.326 284 L HA 0.438 4.794 4.340 0.027 0.000 0.278 284 L C -1.705 175.282 176.870 0.195 0.000 1.092 284 L CA -2.115 52.799 54.840 0.123 0.000 0.810 284 L CB 1.277 43.468 42.059 0.220 0.000 1.153 284 L HN -0.104 nan 8.230 nan 0.000 0.439 285 P HA 0.121 nan 4.420 nan 0.000 0.275 285 P C -0.698 176.744 177.300 0.237 0.000 1.227 285 P CA -0.314 62.893 63.100 0.179 0.000 0.781 285 P CB 0.879 32.667 31.700 0.146 0.000 0.906 286 T N -0.323 114.336 114.554 0.174 0.000 2.940 286 T HA 0.840 5.206 4.350 0.027 0.000 0.288 286 T C -0.540 174.162 174.700 0.003 0.000 1.033 286 T CA -0.805 61.382 62.100 0.146 0.000 1.033 286 T CB 1.630 70.593 68.868 0.159 0.000 1.079 286 T HN 0.407 nan 8.240 nan 0.000 0.496 287 A N 0.711 123.524 122.820 -0.012 0.000 2.479 287 A HA 0.930 5.267 4.320 0.027 0.000 0.296 287 A C -0.160 177.394 177.584 -0.049 0.000 1.121 287 A CA -0.869 51.100 52.037 -0.113 0.000 0.743 287 A CB 1.859 20.687 19.000 -0.286 0.000 1.323 287 A HN 1.173 nan 8.150 nan 0.000 0.415 288 T N -0.211 114.309 114.554 -0.057 0.000 2.830 288 T HA 0.472 4.838 4.350 0.027 0.000 0.322 288 T C -1.122 173.576 174.700 -0.005 0.000 1.501 288 T CA 0.043 62.128 62.100 -0.025 0.000 1.036 288 T CB 1.035 69.900 68.868 -0.006 0.000 1.379 288 T HN 1.146 nan 8.240 nan 0.000 0.493 289 N N 2.315 121.010 118.700 -0.008 0.000 2.142 289 N HA 0.151 4.907 4.740 0.027 0.000 0.233 289 N C 0.407 175.889 175.510 -0.047 0.000 1.335 289 N CA -0.228 52.822 53.050 -0.001 0.000 0.837 289 N CB 0.415 38.784 38.487 -0.196 0.000 1.238 289 N HN 0.535 nan 8.380 nan 0.000 0.501 290 M N 0.248 119.828 119.600 -0.033 0.000 2.532 290 M HA 0.345 4.841 4.480 0.027 0.000 0.244 290 M C 1.673 177.955 176.300 -0.029 0.000 1.390 290 M CA 0.387 55.651 55.300 -0.059 0.000 1.132 290 M CB 0.494 33.061 32.600 -0.056 0.000 1.466 290 M HN 0.119 nan 8.290 nan 0.000 0.550 291 I N -2.161 118.415 120.570 0.010 0.000 3.956 291 I HA 0.457 4.643 4.170 0.027 0.000 0.333 291 I C 0.579 176.743 176.117 0.077 0.000 1.302 291 I CA -0.044 61.277 61.300 0.035 0.000 1.122 291 I CB 0.334 38.357 38.000 0.039 0.000 1.013 291 I HN 0.049 nan 8.210 nan 0.000 0.405 292 A N 1.462 124.347 122.820 0.108 0.000 3.365 292 A HA 0.366 4.702 4.320 0.027 0.000 0.258 292 A C 0.810 178.580 177.584 0.309 0.000 0.964 292 A CA 0.112 52.260 52.037 0.185 0.000 0.988 292 A CB -0.744 18.362 19.000 0.176 0.000 1.193 292 A HN 0.381 nan 8.150 nan 0.000 0.508 293 T N -2.698 111.946 114.554 0.150 0.000 3.086 293 T HA 0.342 4.708 4.350 0.027 0.000 0.250 293 T C 0.111 174.522 174.700 -0.483 0.000 1.074 293 T CA 0.627 62.772 62.100 0.074 0.000 0.988 293 T CB -0.470 68.317 68.868 -0.134 0.000 0.988 293 T HN 0.607 nan 8.240 nan 0.000 0.530 294 D N -1.724 118.472 120.400 -0.340 0.000 2.615 294 D HA 0.246 4.902 4.640 0.027 0.000 0.267 294 D C -0.015 176.257 176.300 -0.045 0.000 1.236 294 D CA -1.254 52.416 54.000 -0.549 0.000 0.839 294 D CB 0.012 40.627 40.800 -0.308 0.000 1.380 294 D HN 0.055 nan 8.370 nan 0.000 0.433 295 W N -0.075 121.289 121.300 0.106 0.000 2.392 295 W HA -0.000 4.669 4.660 0.016 0.000 0.279 295 W C 2.510 179.110 176.519 0.135 0.000 1.225 295 W CA 0.786 58.273 57.345 0.237 0.000 1.233 295 W CB 0.020 29.604 29.460 0.206 0.000 1.122 295 W HN 0.456 nan 8.180 nan 0.000 0.561 296 R N 0.711 121.382 120.500 0.285 0.000 2.075 296 R HA -0.181 4.176 4.340 0.027 0.000 0.232 296 R C 1.999 178.419 176.300 0.200 0.000 1.126 296 R CA 1.769 57.983 56.100 0.190 0.000 0.963 296 R CB -0.454 29.939 30.300 0.156 0.000 0.858 296 R HN 0.227 nan 8.270 nan 0.000 0.435 297 Q N -0.196 119.728 119.800 0.206 0.000 2.079 297 Q HA -0.180 4.177 4.340 0.027 0.000 0.200 297 Q C 2.092 178.227 176.000 0.224 0.000 0.974 297 Q CA 1.668 57.602 55.803 0.218 0.000 0.840 297 Q CB -0.077 28.743 28.738 0.137 0.000 0.898 297 Q HN 0.268 nan 8.270 nan 0.000 0.430 298 M N 0.355 120.106 119.600 0.251 0.000 2.108 298 M HA -0.088 4.408 4.480 0.027 0.000 0.261 298 M C 1.865 178.300 176.300 0.224 0.000 1.066 298 M CA 1.941 57.397 55.300 0.259 0.000 1.107 298 M CB -0.772 32.031 32.600 0.338 0.000 1.356 298 M HN 0.194 nan 8.290 nan 0.000 0.406 299 G N -0.755 108.149 108.800 0.173 0.000 2.459 299 G HA2 -0.252 3.724 3.960 0.027 0.000 0.217 299 G HA3 -0.252 3.724 3.960 0.027 0.000 0.217 299 G C 1.460 176.325 174.900 -0.059 0.000 1.183 299 G CA 1.224 46.338 45.100 0.023 0.000 0.776 299 G HN 0.604 nan 8.290 nan 0.000 0.552 300 H N 0.220 119.373 119.070 0.138 0.000 2.423 300 H HA -0.022 4.541 4.556 0.013 0.000 0.297 300 H C 2.871 178.265 175.328 0.109 0.000 1.075 300 H CA 1.532 57.645 56.048 0.109 0.000 1.342 300 H CB -0.528 29.290 29.762 0.094 0.000 1.395 300 H HN 0.258 nan 8.280 nan 0.000 0.530 301 T N 1.586 116.271 114.554 0.218 0.000 2.708 301 T HA -0.074 4.292 4.350 0.027 0.000 0.266 301 T C 2.448 177.236 174.700 0.148 0.000 1.037 301 T CA 0.708 62.911 62.100 0.173 0.000 1.146 301 T CB -0.283 68.681 68.868 0.161 0.000 0.865 301 T HN 0.188 nan 8.240 nan 0.000 0.435 302 L N 0.816 122.130 121.223 0.153 0.000 2.042 302 L HA -0.116 4.241 4.340 0.027 0.000 0.210 302 L C 2.835 179.762 176.870 0.094 0.000 1.076 302 L CA 1.051 55.972 54.840 0.136 0.000 0.749 302 L CB -0.645 41.515 42.059 0.168 0.000 0.893 302 L HN 0.234 nan 8.230 nan 0.000 0.432 303 S N 0.006 115.765 115.700 0.099 0.000 2.383 303 S HA -0.080 4.406 4.470 0.027 0.000 0.227 303 S C 1.891 176.543 174.600 0.087 0.000 1.026 303 S CA 1.141 59.392 58.200 0.086 0.000 0.981 303 S CB -0.175 63.095 63.200 0.117 0.000 0.818 303 S HN 0.299 nan 8.310 nan 0.000 0.472 304 L N 0.775 122.064 121.223 0.110 0.000 2.446 304 L HA 0.141 4.497 4.340 0.027 0.000 0.219 304 L C 0.303 177.222 176.870 0.082 0.000 1.116 304 L CA 0.230 55.128 54.840 0.098 0.000 0.844 304 L CB -0.383 41.745 42.059 0.115 0.000 0.970 304 L HN 0.244 nan 8.230 nan 0.000 0.457 305 Q N -0.249 119.601 119.800 0.084 0.000 2.453 305 Q HA -0.219 4.137 4.340 0.027 0.000 0.330 305 Q C 1.011 177.062 176.000 0.084 0.000 1.417 305 Q CA 0.404 56.253 55.803 0.077 0.000 0.902 305 Q CB -1.580 27.192 28.738 0.056 0.000 1.154 305 Q HN 0.355 nan 8.270 nan 0.000 0.395 306 S N -1.035 114.722 115.700 0.095 0.000 2.458 306 S HA 0.126 4.612 4.470 0.027 0.000 0.223 306 S C 0.630 175.287 174.600 0.095 0.000 1.019 306 S CA 0.459 58.718 58.200 0.099 0.000 0.937 306 S CB 0.763 64.024 63.200 0.102 0.000 0.788 306 S HN 0.311 nan 8.310 nan 0.000 0.511 307 V N 1.612 121.575 119.914 0.081 0.000 2.760 307 V HA 0.274 4.410 4.120 0.027 0.000 0.309 307 V C -0.757 175.364 176.094 0.045 0.000 1.077 307 V CA -0.669 61.664 62.300 0.056 0.000 0.910 307 V CB 2.241 34.089 31.823 0.041 0.000 1.008 307 V HN 0.127 nan 8.190 nan 0.000 0.424 308 D N 2.944 123.356 120.400 0.021 0.000 2.301 308 D HA 0.262 4.918 4.640 0.027 0.000 0.206 308 D C 0.075 176.350 176.300 -0.042 0.000 0.979 308 D CA 0.807 54.812 54.000 0.008 0.000 0.874 308 D CB 0.514 41.319 40.800 0.009 0.000 0.968 308 D HN 0.457 nan 8.370 nan 0.000 0.510 309 I N 1.231 121.734 120.570 -0.112 0.000 2.448 309 I HA 0.291 4.477 4.170 0.027 0.000 0.281 309 I C -2.655 173.355 176.117 -0.179 0.000 1.027 309 I CA -2.194 58.990 61.300 -0.194 0.000 1.111 309 I CB 2.369 40.120 38.000 -0.415 0.000 1.236 309 I HN -0.378 nan 8.210 nan 0.000 0.452 310 P HA 0.359 nan 4.420 nan 0.000 0.293 310 P C -0.818 176.313 177.300 -0.281 0.000 1.313 310 P CA -0.263 62.749 63.100 -0.147 0.000 0.787 310 P CB 0.839 32.468 31.700 -0.120 0.000 0.910 311 L N 2.686 123.780 121.223 -0.216 0.000 2.265 311 L HA 0.629 4.986 4.340 0.027 0.000 0.288 311 L C 0.633 177.370 176.870 -0.222 0.000 1.058 311 L CA -0.525 54.138 54.840 -0.294 0.000 0.809 311 L CB 0.972 42.956 42.059 -0.125 0.000 1.179 311 L HN 0.318 nan 8.230 nan 0.000 0.429 312 A N 2.311 124.858 122.820 -0.455 0.000 2.802 312 A HA 0.231 4.567 4.320 0.027 0.000 0.344 312 A C -0.448 176.972 177.584 -0.274 0.000 1.215 312 A CA -0.586 51.176 52.037 -0.457 0.000 0.821 312 A CB 0.066 18.624 19.000 -0.737 0.000 1.099 312 A HN 0.663 nan 8.150 nan 0.000 0.479 313 D N 3.601 123.855 120.400 -0.242 0.000 2.472 313 D HA 0.066 4.722 4.640 0.027 0.000 0.248 313 D C -1.207 174.991 176.300 -0.170 0.000 1.174 313 D CA -1.430 52.417 54.000 -0.255 0.000 0.883 313 D CB 1.241 41.849 40.800 -0.319 0.000 1.149 313 D HN 0.234 nan 8.370 nan 0.000 0.488 314 P HA -0.138 nan 4.420 nan 0.000 0.222 314 P C 0.670 177.926 177.300 -0.073 0.000 1.147 314 P CA 1.220 64.303 63.100 -0.028 0.000 0.790 314 P CB 0.063 31.736 31.700 -0.045 0.000 0.780 315 H N -0.968 118.160 119.070 0.097 0.000 2.457 315 H HA -0.056 4.516 4.556 0.027 0.000 0.294 315 H C 1.445 177.003 175.328 0.384 0.000 1.064 315 H CA 1.515 57.704 56.048 0.235 0.000 1.330 315 H CB -0.739 29.160 29.762 0.228 0.000 1.395 315 H HN 0.295 nan 8.280 nan 0.000 0.541 316 F N -4.360 115.822 119.950 0.387 0.000 2.682 316 F HA 0.277 4.818 4.527 0.024 0.000 0.308 316 F C 0.594 176.360 175.800 -0.057 0.000 1.093 316 F CA -0.810 57.265 58.000 0.124 0.000 1.244 316 F CB -0.287 38.757 39.000 0.073 0.000 1.052 316 F HN -0.038 nan 8.300 nan 0.000 0.573 317 W N 2.263 123.532 121.300 -0.051 0.000 2.871 317 W HA 0.317 4.990 4.660 0.021 0.000 0.340 317 W C 0.376 176.913 176.519 0.030 0.000 1.058 317 W CA 0.949 58.283 57.345 -0.018 0.000 1.633 317 W CB 0.218 29.604 29.460 -0.123 0.000 1.067 317 W HN 0.246 nan 8.180 nan 0.000 0.554 318 T N -2.554 112.129 114.554 0.215 0.000 0.541 318 T HA -0.347 4.019 4.350 0.027 0.000 0.774 318 T C 0.552 175.337 174.700 0.142 0.000 0.992 318 T CA 0.731 62.925 62.100 0.156 0.000 4.077 318 T CB -0.703 68.262 68.868 0.160 0.000 2.303 318 T HN 0.123 nan 8.240 nan 0.000 0.398 319 M N 1.459 121.115 119.600 0.093 0.000 2.059 319 M HA -0.115 4.381 4.480 0.027 0.000 0.259 319 M C 2.763 179.120 176.300 0.094 0.000 1.072 319 M CA 2.639 57.985 55.300 0.077 0.000 1.117 319 M CB -0.576 32.052 32.600 0.047 0.000 1.320 319 M HN 0.810 nan 8.290 nan 0.000 0.408 320 Q N 0.051 119.920 119.800 0.114 0.000 2.226 320 Q HA -0.101 4.255 4.340 0.027 0.000 0.204 320 Q C 2.165 178.251 176.000 0.143 0.000 0.975 320 Q CA 1.331 57.200 55.803 0.111 0.000 0.866 320 Q CB -0.465 28.349 28.738 0.127 0.000 0.915 320 Q HN 0.708 nan 8.270 nan 0.000 0.440 321 G N -0.013 108.912 108.800 0.208 0.000 2.421 321 G HA2 -0.294 3.683 3.960 0.027 0.000 0.216 321 G HA3 -0.294 3.683 3.960 0.027 0.000 0.216 321 G C 1.464 176.468 174.900 0.175 0.000 1.171 321 G CA 0.893 46.188 45.100 0.325 0.000 0.775 321 G HN 0.355 nan 8.290 nan 0.000 0.543 322 S N -0.379 115.381 115.700 0.101 0.000 2.382 322 S HA -0.098 4.388 4.470 0.027 0.000 0.228 322 S C 2.491 177.018 174.600 -0.122 0.000 1.027 322 S CA 1.443 59.629 58.200 -0.024 0.000 0.991 322 S CB -0.249 63.023 63.200 0.120 0.000 0.823 322 S HN 0.113 nan 8.310 nan 0.000 0.469 323 V N 2.006 121.843 119.914 -0.127 0.000 2.515 323 V HA -0.068 4.068 4.120 0.027 0.000 0.250 323 V C 2.656 178.627 176.094 -0.206 0.000 1.058 323 V CA 1.550 63.690 62.300 -0.266 0.000 1.064 323 V CB -0.661 31.069 31.823 -0.155 0.000 0.675 323 V HN 0.413 nan 8.190 nan 0.000 0.461 324 R N -0.317 120.161 120.500 -0.036 0.000 2.092 324 R HA -0.090 4.266 4.340 0.027 0.000 0.231 324 R C 2.267 178.605 176.300 0.063 0.000 1.119 324 R CA 1.297 57.443 56.100 0.077 0.000 0.970 324 R CB -0.426 30.061 30.300 0.311 0.000 0.864 324 R HN 0.435 nan 8.270 nan 0.000 0.440 325 V N 1.033 120.898 119.914 -0.082 0.000 2.343 325 V HA -0.246 3.890 4.120 0.027 0.000 0.247 325 V C 2.498 178.480 176.094 -0.187 0.000 1.051 325 V CA 1.930 64.092 62.300 -0.231 0.000 1.036 325 V CB -0.759 30.714 31.823 -0.584 0.000 0.654 325 V HN 0.368 nan 8.190 nan 0.000 0.451 326 A N -0.671 121.869 122.820 -0.467 0.000 1.877 326 A HA -0.303 4.033 4.320 0.027 0.000 0.216 326 A C 2.204 179.597 177.584 -0.319 0.000 1.186 326 A CA 2.091 53.693 52.037 -0.726 0.000 0.620 326 A CB -0.544 17.646 19.000 -1.351 0.000 0.822 326 A HN 0.601 nan 8.150 nan 0.000 0.443 327 Q N -1.293 118.357 119.800 -0.250 0.000 2.061 327 Q HA -0.208 4.149 4.340 0.027 0.000 0.204 327 Q C 2.239 178.165 176.000 -0.125 0.000 0.984 327 Q CA 1.797 57.522 55.803 -0.130 0.000 0.846 327 Q CB -0.304 28.369 28.738 -0.108 0.000 0.902 327 Q HN 0.796 nan 8.270 nan 0.000 0.421 328 M N -0.009 119.483 119.600 -0.180 0.000 2.149 328 M HA -0.233 4.263 4.480 0.027 0.000 0.261 328 M C 1.929 178.034 176.300 -0.324 0.000 1.064 328 M CA 1.491 56.577 55.300 -0.357 0.000 1.102 328 M CB -0.184 32.239 32.600 -0.294 0.000 1.369 328 M HN 0.371 nan 8.290 nan 0.000 0.408 329 C N -0.116 119.120 119.300 -0.107 0.000 2.432 329 C HA -0.169 4.307 4.460 0.027 0.000 0.277 329 C C 2.609 177.645 174.990 0.076 0.000 1.249 329 C CA 1.434 60.464 59.018 0.020 0.000 1.725 329 C CB -1.601 26.200 27.740 0.101 0.000 2.028 329 C HN 0.690 nan 8.230 nan 0.000 0.477 330 H N 1.444 120.483 119.070 -0.052 0.000 2.265 330 H HA -0.152 4.421 4.556 0.029 0.000 0.295 330 H C 1.977 177.310 175.328 0.008 0.000 1.084 330 H CA 2.363 58.395 56.048 -0.027 0.000 1.261 330 H CB -0.456 29.268 29.762 -0.064 0.000 1.360 330 H HN 0.558 nan 8.280 nan 0.000 0.487 331 E N -1.026 119.092 120.200 -0.136 0.000 2.118 331 E HA -0.148 4.219 4.350 0.027 0.000 0.195 331 E C 1.327 178.049 176.600 0.204 0.000 0.992 331 E CA 1.038 57.378 56.400 -0.101 0.000 0.804 331 E CB -0.053 29.577 29.700 -0.117 0.000 0.741 331 E HN 0.429 nan 8.360 nan 0.000 0.458 332 F N -0.775 119.154 119.950 -0.033 0.000 2.727 332 F HA 0.323 4.880 4.527 0.050 0.000 0.302 332 F C 1.538 177.334 175.800 -0.006 0.000 1.097 332 F CA 0.400 58.393 58.000 -0.010 0.000 1.330 332 F CB 0.327 39.341 39.000 0.023 0.000 1.084 332 F HN 0.067 nan 8.300 nan 0.000 0.578 333 G N 0.913 109.812 108.800 0.166 0.000 2.137 333 G HA2 -0.261 3.715 3.960 0.027 0.000 0.237 333 G HA3 -0.261 3.715 3.960 0.027 0.000 0.237 333 G C 0.233 175.201 174.900 0.113 0.000 1.002 333 G CA 0.226 45.391 45.100 0.108 0.000 0.702 333 G HN 0.291 nan 8.290 nan 0.000 0.515 334 L N -0.758 120.544 121.223 0.132 0.000 2.578 334 L HA 0.821 5.177 4.340 0.027 0.000 0.259 334 L C 0.547 177.472 176.870 0.092 0.000 1.082 334 L CA -0.769 54.133 54.840 0.104 0.000 0.843 334 L CB 1.454 43.581 42.059 0.112 0.000 1.535 334 L HN 0.101 nan 8.230 nan 0.000 0.510 335 T N -0.729 113.862 114.554 0.061 0.000 2.881 335 T HA 0.220 4.586 4.350 0.027 0.000 0.291 335 T C -1.197 173.542 174.700 0.066 0.000 0.990 335 T CA -0.357 61.781 62.100 0.063 0.000 0.976 335 T CB 1.035 69.904 68.868 0.002 0.000 0.970 335 T HN 0.428 nan 8.240 nan 0.000 0.438 336 W N 3.104 124.347 121.300 -0.095 0.000 2.237 336 W HA 0.651 5.325 4.660 0.022 0.000 0.335 336 W C 0.276 176.714 176.519 -0.136 0.000 1.230 336 W CA 0.313 57.578 57.345 -0.133 0.000 1.253 336 W CB 0.746 30.127 29.460 -0.133 0.000 1.129 336 W HN 0.855 nan 8.180 nan 0.000 0.590 337 G N 1.574 109.762 108.800 -1.019 0.000 2.727 337 G HA2 0.517 4.493 3.960 0.027 0.000 0.289 337 G HA3 0.517 4.493 3.960 0.027 0.000 0.289 337 G C -1.814 172.117 174.900 -1.615 0.000 1.418 337 G CA -0.789 43.656 45.100 -1.091 0.000 0.818 337 G HN 0.516 nan 8.290 nan 0.000 0.486 338 S N -1.361 113.731 115.700 -1.012 0.000 2.548 338 S HA 0.611 5.098 4.470 0.027 0.000 0.286 338 S C -0.975 173.387 174.600 -0.397 0.000 1.098 338 S CA -0.775 56.984 58.200 -0.735 0.000 0.930 338 S CB 1.210 64.023 63.200 -0.646 0.000 1.070 338 S HN 0.856 nan 8.310 nan 0.000 0.480 339 H N 1.598 120.474 119.070 -0.323 0.000 2.616 339 H HA 0.782 5.355 4.556 0.028 0.000 0.353 339 H C -0.699 174.579 175.328 -0.083 0.000 1.170 339 H CA -0.294 55.683 56.048 -0.118 0.000 1.212 339 H CB 1.792 31.581 29.762 0.044 0.000 1.653 339 H HN 0.659 nan 8.280 nan 0.000 0.537 340 S N 2.772 117.957 115.700 -0.857 0.000 2.671 340 S HA 0.472 4.958 4.470 0.027 0.000 0.277 340 S C -1.519 172.998 174.600 -0.137 0.000 1.165 340 S CA -0.900 57.010 58.200 -0.485 0.000 0.822 340 S CB 1.891 64.999 63.200 -0.153 0.000 1.150 340 S HN 0.863 nan 8.310 nan 0.000 0.479 341 N N 0.171 118.815 118.700 -0.094 0.000 2.455 341 N HA 0.427 5.183 4.740 0.027 0.000 0.278 341 N C -1.738 173.383 175.510 -0.648 0.000 1.291 341 N CA -0.978 51.822 53.050 -0.417 0.000 0.780 341 N CB 0.963 39.320 38.487 -0.216 0.000 1.520 341 N HN 0.744 nan 8.380 nan 0.000 0.486 342 N N 0.648 118.679 118.700 -1.115 0.000 2.294 342 N HA 0.006 4.762 4.740 0.027 0.000 0.263 342 N C -0.953 174.157 175.510 -0.667 0.000 1.281 342 N CA 0.888 53.387 53.050 -0.918 0.000 0.846 342 N CB -0.052 37.742 38.487 -1.155 0.000 1.061 342 N HN 0.560 nan 8.380 nan 0.000 0.478 343 H N -0.396 118.394 119.070 -0.467 0.000 2.960 343 H HA 0.546 5.118 4.556 0.027 0.000 0.323 343 H C -1.171 174.149 175.328 -0.014 0.000 1.326 343 H CA -1.019 54.921 56.048 -0.179 0.000 1.124 343 H CB 0.486 30.243 29.762 -0.009 0.000 1.853 343 H HN 0.225 nan 8.280 nan 0.000 0.536 344 F N 0.030 120.150 119.950 0.283 0.000 2.355 344 F HA 0.161 4.704 4.527 0.027 0.000 0.340 344 F C 1.486 177.222 175.800 -0.107 0.000 1.067 344 F CA -0.144 57.995 58.000 0.232 0.000 1.116 344 F CB 0.511 39.646 39.000 0.225 0.000 1.582 344 F HN 0.799 nan 8.300 nan 0.000 0.512 345 D N -0.436 119.959 120.400 -0.008 0.000 2.323 345 D HA -0.057 4.599 4.640 0.027 0.000 0.209 345 D C 1.841 177.928 176.300 -0.354 0.000 0.973 345 D CA 1.083 54.812 54.000 -0.451 0.000 0.874 345 D CB -0.470 40.109 40.800 -0.369 0.000 0.930 345 D HN 0.424 nan 8.370 nan 0.000 0.521 346 I N 0.714 121.203 120.570 -0.135 0.000 2.233 346 I HA -0.205 3.981 4.170 0.027 0.000 0.243 346 I C 2.134 178.148 176.117 -0.173 0.000 1.093 346 I CA 0.864 62.072 61.300 -0.153 0.000 1.380 346 I CB -0.196 37.773 38.000 -0.052 0.000 1.067 346 I HN -0.087 nan 8.210 nan 0.000 0.413 347 S N 0.872 116.542 115.700 -0.050 0.000 2.419 347 S HA -0.138 4.348 4.470 0.027 0.000 0.233 347 S C 1.867 176.102 174.600 -0.609 0.000 1.016 347 S CA 0.930 59.104 58.200 -0.043 0.000 0.974 347 S CB -0.313 62.942 63.200 0.091 0.000 0.786 347 S HN 0.271 nan 8.310 nan 0.000 0.492 348 L N 2.062 122.891 121.223 -0.656 0.000 1.989 348 L HA -0.068 4.288 4.340 0.027 0.000 0.211 348 L C 2.372 178.691 176.870 -0.918 0.000 1.071 348 L CA 2.058 56.293 54.840 -1.008 0.000 0.749 348 L CB -1.001 40.555 42.059 -0.838 0.000 0.890 348 L HN 0.251 nan 8.230 nan 0.000 0.431 349 A N -1.008 121.329 122.820 -0.805 0.000 1.933 349 A HA -0.223 4.113 4.320 0.027 0.000 0.218 349 A C 2.275 179.767 177.584 -0.153 0.000 1.175 349 A CA 2.032 53.672 52.037 -0.662 0.000 0.628 349 A CB -0.557 17.959 19.000 -0.808 0.000 0.814 349 A HN 0.550 nan 8.150 nan 0.000 0.444 350 M N -0.863 118.608 119.600 -0.215 0.000 2.067 350 M HA -0.122 4.375 4.480 0.027 0.000 0.260 350 M C 2.155 178.485 176.300 0.050 0.000 1.069 350 M CA 2.252 57.519 55.300 -0.056 0.000 1.117 350 M CB -0.653 31.913 32.600 -0.057 0.000 1.334 350 M HN 0.704 nan 8.290 nan 0.000 0.407 351 F N -0.592 119.367 119.950 0.016 0.000 2.269 351 F HA -0.072 4.472 4.527 0.028 0.000 0.301 351 F C 2.009 177.870 175.800 0.102 0.000 1.082 351 F CA 1.168 59.196 58.000 0.047 0.000 1.360 351 F CB -1.568 37.447 39.000 0.026 0.000 1.041 351 F HN -0.041 nan 8.300 nan 0.000 0.512 352 T N -0.548 114.071 114.554 0.108 0.000 2.777 352 T HA -0.158 4.208 4.350 0.027 0.000 0.266 352 T C 1.436 176.183 174.700 0.079 0.000 1.040 352 T CA 2.076 64.252 62.100 0.128 0.000 1.141 352 T CB -0.578 68.371 68.868 0.135 0.000 0.868 352 T HN 0.455 nan 8.240 nan 0.000 0.444 353 H N 0.131 119.269 119.070 0.112 0.000 2.389 353 H HA 0.056 4.628 4.556 0.026 0.000 0.299 353 H C 2.292 177.655 175.328 0.059 0.000 1.081 353 H CA 1.016 57.109 56.048 0.075 0.000 1.345 353 H CB -0.339 29.453 29.762 0.050 0.000 1.393 353 H HN 0.079 nan 8.280 nan 0.000 0.520 354 V N 0.543 120.588 119.914 0.219 0.000 2.261 354 V HA -0.291 3.845 4.120 0.027 0.000 0.246 354 V C 2.539 178.686 176.094 0.089 0.000 1.047 354 V CA 1.835 64.225 62.300 0.150 0.000 1.015 354 V CB -0.951 30.998 31.823 0.210 0.000 0.642 354 V HN 0.589 nan 8.190 nan 0.000 0.446 355 A N -0.249 122.715 122.820 0.241 0.000 2.019 355 A HA -0.038 4.298 4.320 0.027 0.000 0.219 355 A C 2.349 179.954 177.584 0.035 0.000 1.164 355 A CA 1.740 53.919 52.037 0.236 0.000 0.644 355 A CB -0.631 18.601 19.000 0.387 0.000 0.805 355 A HN 0.587 nan 8.150 nan 0.000 0.449 356 A N -0.552 122.284 122.820 0.026 0.000 2.019 356 A HA 0.249 4.585 4.320 0.027 0.000 0.219 356 A C 2.125 179.675 177.584 -0.057 0.000 1.164 356 A CA 1.706 53.729 52.037 -0.023 0.000 0.644 356 A CB -0.495 18.479 19.000 -0.044 0.000 0.805 356 A HN 1.055 nan 8.150 nan 0.000 0.449 357 A N -1.168 121.600 122.820 -0.086 0.000 2.348 357 A HA 0.652 4.988 4.320 0.027 0.000 0.224 357 A C 1.124 178.563 177.584 -0.241 0.000 1.227 357 A CA 0.571 52.533 52.037 -0.123 0.000 0.885 357 A CB -0.454 18.503 19.000 -0.073 0.000 0.933 357 A HN 0.852 nan 8.150 nan 0.000 0.506 358 A N 1.899 124.501 122.820 -0.363 0.000 2.409 358 A HA 0.591 4.927 4.320 0.027 0.000 0.267 358 A C -2.553 174.831 177.584 -0.333 0.000 1.127 358 A CA -1.214 50.499 52.037 -0.541 0.000 0.795 358 A CB -0.015 18.490 19.000 -0.826 0.000 1.061 358 A HN 0.254 nan 8.150 nan 0.000 0.502 359 P HA 0.585 nan 4.420 nan 0.000 0.283 359 P C 0.717 177.721 177.300 -0.494 0.000 1.271 359 P CA 0.972 63.849 63.100 -0.371 0.000 0.841 359 P CB 1.306 32.772 31.700 -0.391 0.000 1.122 360 G N -0.827 107.644 108.800 -0.548 0.000 2.553 360 G HA2 0.050 4.026 3.960 0.027 0.000 0.242 360 G HA3 0.050 4.026 3.960 0.027 0.000 0.242 360 G C -0.369 174.451 174.900 -0.135 0.000 1.277 360 G CA 0.076 44.916 45.100 -0.433 0.000 0.910 360 G HN 0.767 nan 8.290 nan 0.000 0.576 361 K N 0.170 120.555 120.400 -0.024 0.000 2.253 361 K HA 0.741 5.077 4.320 0.027 0.000 0.277 361 K C 0.487 177.125 176.600 0.063 0.000 1.053 361 K CA 0.085 56.388 56.287 0.027 0.000 0.892 361 K CB 0.374 32.905 32.500 0.050 0.000 1.102 361 K HN 1.689 nan 8.250 nan 0.000 0.469 362 I N -1.588 119.031 120.570 0.082 0.000 2.750 362 I HA 0.665 4.851 4.170 0.027 0.000 0.308 362 I C 0.333 176.503 176.117 0.089 0.000 1.016 362 I CA -0.791 60.599 61.300 0.149 0.000 1.098 362 I CB 2.425 40.596 38.000 0.285 0.000 1.279 362 I HN 0.447 nan 8.210 nan 0.000 0.454 363 T N 2.215 116.795 114.554 0.044 0.000 2.816 363 T HA 0.577 4.944 4.350 0.027 0.000 0.282 363 T C 0.185 174.880 174.700 -0.008 0.000 0.993 363 T CA -0.206 61.896 62.100 0.003 0.000 0.994 363 T CB 0.882 69.713 68.868 -0.061 0.000 1.025 363 T HN 0.839 nan 8.240 nan 0.000 0.529 364 A N 3.661 126.479 122.820 -0.003 0.000 2.492 364 A HA 0.432 4.768 4.320 0.027 0.000 0.254 364 A C 0.407 177.940 177.584 -0.084 0.000 1.091 364 A CA -0.502 51.519 52.037 -0.027 0.000 0.768 364 A CB -0.348 18.625 19.000 -0.046 0.000 1.028 364 A HN 0.700 nan 8.150 nan 0.000 0.498 365 I N 2.622 123.148 120.570 -0.074 0.000 2.648 365 I HA 0.036 4.223 4.170 0.027 0.000 0.284 365 I C 0.286 176.317 176.117 -0.143 0.000 1.153 365 I CA -0.196 61.022 61.300 -0.136 0.000 1.426 365 I CB -0.221 37.772 38.000 -0.012 0.000 1.381 365 I HN 0.560 nan 8.210 nan 0.000 0.571 366 D N 3.772 124.041 120.400 -0.218 0.000 2.362 366 D HA 0.406 5.062 4.640 0.027 0.000 0.242 366 D C 0.407 176.674 176.300 -0.055 0.000 1.132 366 D CA 0.353 54.252 54.000 -0.167 0.000 0.907 366 D CB 0.892 41.606 40.800 -0.143 0.000 1.195 366 D HN 0.587 nan 8.370 nan 0.000 0.429 367 T N -0.070 114.606 114.554 0.203 0.000 3.225 367 T HA 0.195 4.561 4.350 0.027 0.000 0.356 367 T C -0.633 174.405 174.700 0.563 0.000 1.460 367 T CA -0.524 61.868 62.100 0.488 0.000 1.126 367 T CB 0.477 69.718 68.868 0.623 0.000 1.321 367 T HN 0.382 nan 8.240 nan 0.000 0.478 368 H N 2.477 121.891 119.070 0.573 0.000 2.575 368 H HA 0.289 4.860 4.556 0.026 0.000 0.267 368 H C 1.565 177.111 175.328 0.363 0.000 0.966 368 H CA 0.239 56.525 56.048 0.397 0.000 1.165 368 H CB 0.257 30.075 29.762 0.094 0.000 1.433 368 H HN 0.630 nan 8.280 nan 0.000 0.544 369 W N 2.212 123.599 121.300 0.146 0.000 2.277 369 W HA -0.363 4.313 4.660 0.027 0.000 0.327 369 W C 1.680 178.234 176.519 0.057 0.000 1.284 369 W CA 2.150 59.481 57.345 -0.022 0.000 1.277 369 W CB -0.286 29.223 29.460 0.082 0.000 1.141 369 W HN 0.369 nan 8.180 nan 0.000 0.482 370 I N -1.550 119.000 120.570 -0.033 0.000 2.290 370 I HA -0.323 3.863 4.170 0.027 0.000 0.253 370 I C 1.887 178.036 176.117 0.053 0.000 1.112 370 I CA 2.305 63.443 61.300 -0.270 0.000 1.377 370 I CB -1.469 36.176 38.000 -0.591 0.000 1.060 370 I HN -0.005 nan 8.210 nan 0.000 0.428 371 W N 0.902 122.287 121.300 0.141 0.000 2.467 371 W HA -0.018 4.658 4.660 0.026 0.000 0.275 371 W C 2.330 178.782 176.519 -0.111 0.000 1.239 371 W CA 0.539 57.916 57.345 0.053 0.000 1.266 371 W CB -0.489 28.940 29.460 -0.051 0.000 1.112 371 W HN 0.178 nan 8.180 nan 0.000 0.576 372 Q N -0.294 119.448 119.800 -0.096 0.000 2.317 372 Q HA 0.064 4.421 4.340 0.027 0.000 0.220 372 Q C 0.926 176.612 176.000 -0.524 0.000 0.873 372 Q CA 0.240 55.913 55.803 -0.218 0.000 0.936 372 Q CB 0.049 28.675 28.738 -0.187 0.000 1.105 372 Q HN 0.031 nan 8.270 nan 0.000 0.520 373 E N -0.479 119.187 120.200 -0.890 0.000 2.404 373 E HA 0.176 4.542 4.350 0.027 0.000 0.261 373 E C 0.790 177.219 176.600 -0.284 0.000 1.074 373 E CA 1.004 56.841 56.400 -0.938 0.000 0.917 373 E CB 0.477 29.442 29.700 -1.224 0.000 0.965 373 E HN 0.319 nan 8.360 nan 0.000 0.433 374 G N 4.197 112.919 108.800 -0.130 0.000 2.900 374 G HA2 -0.384 3.592 3.960 0.027 0.000 0.223 374 G HA3 -0.384 3.592 3.960 0.027 0.000 0.223 374 G C 0.676 175.461 174.900 -0.192 0.000 1.293 374 G CA 0.684 45.701 45.100 -0.139 0.000 0.792 374 G HN 0.646 nan 8.290 nan 0.000 0.527 375 N N 1.373 119.930 118.700 -0.239 0.000 2.236 375 N HA 0.270 5.027 4.740 0.027 0.000 0.196 375 N C 0.473 176.000 175.510 0.028 0.000 1.114 375 N CA 0.669 53.648 53.050 -0.119 0.000 0.859 375 N CB 0.280 38.670 38.487 -0.161 0.000 0.982 375 N HN 0.735 nan 8.380 nan 0.000 0.493 376 Q N 0.212 120.062 119.800 0.084 0.000 2.345 376 Q HA 0.536 4.893 4.340 0.027 0.000 0.275 376 Q C -1.025 175.221 176.000 0.411 0.000 1.063 376 Q CA -0.933 55.028 55.803 0.263 0.000 0.819 376 Q CB 3.043 31.978 28.738 0.329 0.000 1.356 376 Q HN 0.367 nan 8.270 nan 0.000 0.418 377 R N 0.933 121.707 120.500 0.457 0.000 2.709 377 R HA 0.400 4.756 4.340 0.027 0.000 0.270 377 R C -1.346 175.108 176.300 0.255 0.000 1.038 377 R CA -0.745 55.633 56.100 0.463 0.000 0.872 377 R CB 0.427 30.939 30.300 0.354 0.000 1.259 377 R HN 0.700 nan 8.270 nan 0.000 0.473 378 L N 0.308 121.621 121.223 0.150 0.000 2.749 378 L HA 0.210 4.566 4.340 0.027 0.000 0.242 378 L C 0.632 177.495 176.870 -0.012 0.000 1.103 378 L CA 0.469 55.283 54.840 -0.043 0.000 0.906 378 L CB 1.258 43.172 42.059 -0.241 0.000 1.228 378 L HN 0.909 nan 8.230 nan 0.000 0.517 379 T N -3.811 110.764 114.554 0.036 0.000 2.952 379 T HA 0.274 4.640 4.350 0.027 0.000 0.286 379 T C 0.870 175.610 174.700 0.066 0.000 1.024 379 T CA -0.716 61.401 62.100 0.027 0.000 1.029 379 T CB 2.027 70.893 68.868 -0.003 0.000 1.094 379 T HN -0.064 nan 8.240 nan 0.000 0.515 380 K N 0.391 120.825 120.400 0.058 0.000 2.097 380 K HA -0.012 4.324 4.320 0.027 0.000 0.206 380 K C 0.293 176.951 176.600 0.096 0.000 1.049 380 K CA 1.217 57.545 56.287 0.069 0.000 0.933 380 K CB 0.051 32.584 32.500 0.054 0.000 0.717 380 K HN 0.690 nan 8.250 nan 0.000 0.442 381 E N 0.931 121.200 120.200 0.115 0.000 2.621 381 E HA 0.213 4.579 4.350 0.027 0.000 0.263 381 E C -2.680 174.043 176.600 0.204 0.000 1.033 381 E CA -1.736 54.753 56.400 0.148 0.000 0.778 381 E CB 1.651 31.429 29.700 0.130 0.000 1.426 381 E HN -0.020 nan 8.360 nan 0.000 0.394 382 P HA -0.042 nan 4.420 nan 0.000 0.266 382 P C -0.424 177.091 177.300 0.360 0.000 1.193 382 P CA 0.150 63.404 63.100 0.257 0.000 0.770 382 P CB 0.323 32.254 31.700 0.384 0.000 0.836 383 F N 1.480 121.441 119.950 0.018 0.000 2.459 383 F HA 0.147 4.690 4.527 0.026 0.000 0.346 383 F C 1.403 177.259 175.800 0.092 0.000 1.128 383 F CA -0.151 57.854 58.000 0.008 0.000 1.268 383 F CB -0.124 38.827 39.000 -0.082 0.000 1.161 383 F HN 0.323 nan 8.300 nan 0.000 0.583 384 E N 2.550 122.890 120.200 0.234 0.000 2.244 384 E HA 0.512 4.878 4.350 0.027 0.000 0.266 384 E C -1.059 175.647 176.600 0.177 0.000 0.914 384 E CA -0.788 55.755 56.400 0.240 0.000 0.794 384 E CB 2.381 32.199 29.700 0.197 0.000 1.210 384 E HN 0.349 nan 8.360 nan 0.000 0.414 385 I N 2.476 123.177 120.570 0.218 0.000 2.306 385 I HA 0.218 4.404 4.170 0.027 0.000 0.288 385 I C -0.483 175.668 176.117 0.057 0.000 1.036 385 I CA -0.262 61.117 61.300 0.132 0.000 1.221 385 I CB 0.403 38.478 38.000 0.125 0.000 1.385 385 I HN 0.214 nan 8.210 nan 0.000 0.472 386 K N 4.665 125.059 120.400 -0.011 0.000 2.545 386 K HA 0.519 4.856 4.320 0.027 0.000 0.252 386 K C 0.362 176.908 176.600 -0.090 0.000 0.948 386 K CA -0.629 55.617 56.287 -0.069 0.000 0.827 386 K CB 1.995 34.469 32.500 -0.044 0.000 1.128 386 K HN 0.783 nan 8.250 nan 0.000 0.429 387 G N 1.687 110.397 108.800 -0.150 0.000 2.160 387 G HA2 -0.224 3.752 3.960 0.027 0.000 0.244 387 G HA3 -0.224 3.752 3.960 0.027 0.000 0.244 387 G C 0.691 175.538 174.900 -0.089 0.000 1.022 387 G CA 0.405 45.437 45.100 -0.114 0.000 0.741 387 G HN 1.153 nan 8.290 nan 0.000 0.508 388 G N -1.844 106.854 108.800 -0.169 0.000 2.168 388 G HA2 -0.164 3.812 3.960 0.027 0.000 0.257 388 G HA3 -0.164 3.812 3.960 0.027 0.000 0.257 388 G C 0.246 175.174 174.900 0.046 0.000 0.997 388 G CA 0.922 45.985 45.100 -0.062 0.000 0.708 388 G HN 1.485 nan 8.290 nan 0.000 0.520 389 L N -0.783 120.447 121.223 0.010 0.000 2.354 389 L HA 0.785 5.141 4.340 0.027 0.000 0.264 389 L C -0.066 176.827 176.870 0.038 0.000 1.008 389 L CA -1.410 53.450 54.840 0.033 0.000 0.819 389 L CB 2.468 44.530 42.059 0.005 0.000 1.339 389 L HN -0.082 nan 8.230 nan 0.000 0.420 390 V N 1.676 121.619 119.914 0.048 0.000 2.540 390 V HA 0.342 4.478 4.120 0.027 0.000 0.302 390 V C -0.445 175.626 176.094 -0.039 0.000 1.035 390 V CA -0.830 61.490 62.300 0.033 0.000 0.873 390 V CB 1.863 33.745 31.823 0.100 0.000 0.992 390 V HN 0.630 nan 8.190 nan 0.000 0.428 391 Q N 2.787 122.521 119.800 -0.110 0.000 2.288 391 Q HA 0.376 4.732 4.340 0.027 0.000 0.254 391 Q C -0.449 175.385 176.000 -0.277 0.000 0.932 391 Q CA -0.373 55.333 55.803 -0.162 0.000 0.902 391 Q CB 1.952 30.591 28.738 -0.164 0.000 1.203 391 Q HN 0.528 nan 8.270 nan 0.000 0.415 392 V N 5.626 125.405 119.914 -0.225 0.000 2.405 392 V HA 0.133 4.269 4.120 0.027 0.000 0.264 392 V C -1.878 174.060 176.094 -0.261 0.000 1.048 392 V CA -1.341 60.789 62.300 -0.284 0.000 0.966 392 V CB 0.378 32.075 31.823 -0.210 0.000 1.015 392 V HN 0.605 nan 8.190 nan 0.000 0.477 393 P HA 0.098 nan 4.420 nan 0.000 0.267 393 P C 0.525 177.786 177.300 -0.066 0.000 1.200 393 P CA -0.071 62.919 63.100 -0.184 0.000 0.772 393 P CB 1.089 32.703 31.700 -0.144 0.000 0.855 394 E N 1.777 121.946 120.200 -0.052 0.000 2.299 394 E HA -0.073 4.293 4.350 0.027 0.000 0.193 394 E C 0.409 177.012 176.600 0.005 0.000 0.998 394 E CA 0.529 56.917 56.400 -0.021 0.000 0.851 394 E CB -0.205 29.477 29.700 -0.029 0.000 0.795 394 E HN 0.441 nan 8.360 nan 0.000 0.492 395 K N 0.950 121.354 120.400 0.006 0.000 2.355 395 K HA 0.152 4.489 4.320 0.027 0.000 0.270 395 K C -2.275 174.344 176.600 0.032 0.000 1.003 395 K CA -1.531 54.764 56.287 0.013 0.000 0.957 395 K CB 0.075 32.580 32.500 0.008 0.000 0.939 395 K HN -0.224 nan 8.250 nan 0.000 0.482 396 P HA -0.088 nan 4.420 nan 0.000 0.264 396 P C 0.654 177.929 177.300 -0.042 0.000 1.179 396 P CA 1.445 64.528 63.100 -0.028 0.000 0.763 396 P CB 0.290 31.953 31.700 -0.062 0.000 0.806 397 G N 1.838 110.597 108.800 -0.069 0.000 2.569 397 G HA2 -0.312 3.664 3.960 0.027 0.000 0.259 397 G HA3 -0.312 3.664 3.960 0.027 0.000 0.259 397 G C 0.849 175.650 174.900 -0.165 0.000 1.263 397 G CA 0.055 45.085 45.100 -0.117 0.000 0.928 397 G HN 0.477 nan 8.290 nan 0.000 0.572 398 L N 1.495 122.616 121.223 -0.171 0.000 2.191 398 L HA 0.207 4.563 4.340 0.027 0.000 0.212 398 L C 2.539 179.511 176.870 0.171 0.000 1.103 398 L CA 1.643 56.377 54.840 -0.176 0.000 0.769 398 L CB -0.649 41.336 42.059 -0.124 0.000 0.908 398 L HN 2.201 nan 8.230 nan 0.000 0.438 399 G N 0.302 109.186 108.800 0.140 0.000 2.149 399 G HA2 -0.220 3.756 3.960 0.027 0.000 0.235 399 G HA3 -0.220 3.756 3.960 0.027 0.000 0.235 399 G C 0.038 175.098 174.900 0.265 0.000 1.018 399 G CA 0.233 45.469 45.100 0.227 0.000 0.728 399 G HN 0.355 nan 8.290 nan 0.000 0.508 400 V N -3.256 116.733 119.914 0.125 0.000 2.914 400 V HA 0.928 5.064 4.120 0.027 0.000 0.314 400 V C -0.391 175.718 176.094 0.024 0.000 1.084 400 V CA -1.129 61.214 62.300 0.071 0.000 0.963 400 V CB 2.323 34.115 31.823 -0.051 0.000 1.025 400 V HN 0.311 nan 8.190 nan 0.000 0.432 401 E N 2.759 122.974 120.200 0.025 0.000 2.207 401 E HA 0.453 4.819 4.350 0.027 0.000 0.250 401 E C -0.826 175.775 176.600 0.001 0.000 0.890 401 E CA -0.852 55.554 56.400 0.012 0.000 0.749 401 E CB 1.457 31.173 29.700 0.026 0.000 1.193 401 E HN 0.811 nan 8.360 nan 0.000 0.423 402 I N 3.171 123.732 120.570 -0.016 0.000 2.752 402 I HA -0.039 4.147 4.170 0.027 0.000 0.287 402 I C -0.220 175.888 176.117 -0.015 0.000 1.188 402 I CA 0.389 61.673 61.300 -0.026 0.000 1.427 402 I CB 0.646 38.621 38.000 -0.041 0.000 1.365 402 I HN 0.462 nan 8.210 nan 0.000 0.585 403 D N 7.674 128.064 120.400 -0.017 0.000 2.454 403 D HA 0.094 4.751 4.640 0.027 0.000 0.225 403 D C 0.802 177.090 176.300 -0.021 0.000 1.081 403 D CA -0.415 53.582 54.000 -0.006 0.000 0.864 403 D CB 0.958 41.766 40.800 0.014 0.000 1.040 403 D HN 0.425 nan 8.370 nan 0.000 0.517 404 M N 2.292 121.881 119.600 -0.018 0.000 2.279 404 M HA -0.099 4.397 4.480 0.027 0.000 0.264 404 M C 1.153 177.444 176.300 -0.015 0.000 1.062 404 M CA 1.120 56.405 55.300 -0.025 0.000 1.099 404 M CB -0.605 31.982 32.600 -0.021 0.000 1.394 404 M HN 0.353 nan 8.290 nan 0.000 0.426 405 D N -0.411 119.988 120.400 -0.002 0.000 2.084 405 D HA -0.158 4.498 4.640 0.027 0.000 0.196 405 D C 2.148 178.454 176.300 0.009 0.000 0.985 405 D CA 1.015 55.019 54.000 0.008 0.000 0.826 405 D CB 0.111 40.921 40.800 0.016 0.000 0.978 405 D HN 0.225 nan 8.370 nan 0.000 0.456 406 Q N 0.217 120.021 119.800 0.007 0.000 2.077 406 Q HA -0.130 4.226 4.340 0.027 0.000 0.206 406 Q C 2.465 178.444 176.000 -0.034 0.000 0.989 406 Q CA 0.765 56.572 55.803 0.006 0.000 0.853 406 Q CB -0.730 28.015 28.738 0.011 0.000 0.907 406 Q HN 0.260 nan 8.270 nan 0.000 0.418 407 V N 0.929 120.805 119.914 -0.064 0.000 2.255 407 V HA -0.289 3.847 4.120 0.027 0.000 0.247 407 V C 2.369 178.445 176.094 -0.030 0.000 1.051 407 V CA 1.727 63.968 62.300 -0.099 0.000 1.018 407 V CB -0.508 31.249 31.823 -0.110 0.000 0.641 407 V HN 0.314 nan 8.190 nan 0.000 0.445 408 M N -0.290 119.313 119.600 0.006 0.000 2.108 408 M HA -0.157 4.340 4.480 0.027 0.000 0.261 408 M C 2.086 178.436 176.300 0.083 0.000 1.066 408 M CA 1.599 56.943 55.300 0.072 0.000 1.107 408 M CB -1.181 31.448 32.600 0.049 0.000 1.356 408 M HN 0.342 nan 8.290 nan 0.000 0.406 409 K N -0.521 119.902 120.400 0.039 0.000 2.057 409 K HA -0.053 4.283 4.320 0.027 0.000 0.207 409 K C 2.010 178.629 176.600 0.031 0.000 1.049 409 K CA 1.479 57.785 56.287 0.033 0.000 0.931 409 K CB -0.318 32.206 32.500 0.041 0.000 0.714 409 K HN 0.313 nan 8.250 nan 0.000 0.440 410 A N 1.217 124.049 122.820 0.019 0.000 1.969 410 A HA -0.195 4.141 4.320 0.027 0.000 0.218 410 A C 1.976 179.588 177.584 0.047 0.000 1.169 410 A CA 1.585 53.625 52.037 0.005 0.000 0.635 410 A CB -0.661 18.278 19.000 -0.101 0.000 0.810 410 A HN 0.351 nan 8.150 nan 0.000 0.445 411 H N 0.659 119.697 119.070 -0.054 0.000 2.267 411 H HA -0.136 4.436 4.556 0.027 0.000 0.297 411 H C 1.807 177.157 175.328 0.037 0.000 1.080 411 H CA 2.268 58.299 56.048 -0.029 0.000 1.278 411 H CB -0.412 29.316 29.762 -0.056 0.000 1.365 411 H HN 0.596 nan 8.280 nan 0.000 0.489 412 E N -0.241 119.813 120.200 -0.244 0.000 2.118 412 E HA -0.144 4.222 4.350 0.027 0.000 0.195 412 E C 2.281 178.770 176.600 -0.186 0.000 0.992 412 E CA 1.062 57.292 56.400 -0.282 0.000 0.804 412 E CB -0.220 29.389 29.700 -0.152 0.000 0.741 412 E HN 0.337 nan 8.360 nan 0.000 0.458 413 L N 0.107 121.268 121.223 -0.104 0.000 2.083 413 L HA -0.194 4.162 4.340 0.027 0.000 0.209 413 L C 2.138 178.914 176.870 -0.156 0.000 1.083 413 L CA 1.654 56.421 54.840 -0.121 0.000 0.752 413 L CB -0.483 41.495 42.059 -0.135 0.000 0.899 413 L HN 0.153 nan 8.230 nan 0.000 0.433 414 Y N -0.163 120.008 120.300 -0.214 0.000 2.089 414 Y HA -0.306 4.260 4.550 0.027 0.000 0.282 414 Y C 2.618 178.412 175.900 -0.177 0.000 1.139 414 Y CA 2.239 60.236 58.100 -0.173 0.000 1.123 414 Y CB -0.132 38.288 38.460 -0.066 0.000 0.980 414 Y HN 0.293 nan 8.280 nan 0.000 0.493 415 Q N 0.283 120.017 119.800 -0.109 0.000 2.050 415 Q HA -0.256 4.100 4.340 0.027 0.000 0.202 415 Q C 2.257 178.099 176.000 -0.264 0.000 0.980 415 Q CA 1.830 57.520 55.803 -0.188 0.000 0.840 415 Q CB -0.397 28.218 28.738 -0.206 0.000 0.898 415 Q HN 0.464 nan 8.270 nan 0.000 0.424 416 K N 0.360 120.585 120.400 -0.291 0.000 2.286 416 K HA -0.198 4.138 4.320 0.027 0.000 0.203 416 K C 0.876 177.104 176.600 -0.620 0.000 1.045 416 K CA 1.391 57.434 56.287 -0.406 0.000 0.935 416 K CB -0.004 32.244 32.500 -0.419 0.000 0.737 416 K HN 0.294 nan 8.250 nan 0.000 0.460 417 H N -1.590 117.256 119.070 -0.374 0.000 2.586 417 H HA 0.234 4.806 4.556 0.027 0.000 0.273 417 H C 0.813 175.958 175.328 -0.306 0.000 0.997 417 H CA 0.473 56.297 56.048 -0.373 0.000 1.177 417 H CB 1.131 30.558 29.762 -0.559 0.000 1.471 417 H HN 0.419 nan 8.280 nan 0.000 0.538 418 G N 1.214 109.856 108.800 -0.263 0.000 2.233 418 G HA2 -0.331 3.645 3.960 0.027 0.000 0.270 418 G HA3 -0.331 3.645 3.960 0.027 0.000 0.270 418 G C 0.261 175.001 174.900 -0.267 0.000 1.011 418 G CA 0.387 45.352 45.100 -0.226 0.000 0.762 418 G HN 0.299 nan 8.290 nan 0.000 0.511 419 L N -1.053 119.911 121.223 -0.432 0.000 2.473 419 L HA 0.541 4.897 4.340 0.027 0.000 0.265 419 L C 1.486 178.079 176.870 -0.462 0.000 1.243 419 L CA 0.842 55.409 54.840 -0.454 0.000 0.822 419 L CB 0.434 42.195 42.059 -0.497 0.000 1.101 419 L HN 0.512 nan 8.230 nan 0.000 0.507 420 G N -0.849 107.835 108.800 -0.194 0.000 2.593 420 G HA2 0.391 4.368 3.960 0.027 0.000 0.103 420 G HA3 0.391 4.368 3.960 0.027 0.000 0.103 420 G C -1.279 173.652 174.900 0.052 0.000 1.103 420 G CA -0.122 44.987 45.100 0.015 0.000 1.109 420 G HN 0.801 nan 8.290 nan 0.000 0.516 421 A N 0.484 123.338 122.820 0.056 0.000 2.567 421 A HA 0.495 4.831 4.320 0.027 0.000 0.240 421 A C 0.961 178.561 177.584 0.028 0.000 1.053 421 A CA 0.700 52.771 52.037 0.058 0.000 0.755 421 A CB -0.142 18.901 19.000 0.071 0.000 0.978 421 A HN 0.910 nan 8.150 nan 0.000 0.507 422 R N 1.554 122.054 120.500 -0.000 0.000 2.585 422 R HA 0.115 4.471 4.340 0.027 0.000 0.275 422 R C -1.175 175.122 176.300 -0.005 0.000 1.018 422 R CA 0.471 56.515 56.100 -0.094 0.000 1.072 422 R CB 0.297 30.378 30.300 -0.364 0.000 0.953 422 R HN 0.707 nan 8.270 nan 0.000 0.419 423 D N 3.099 123.481 120.400 -0.030 0.000 2.328 423 D HA 0.126 4.783 4.640 0.027 0.000 0.243 423 D C -0.753 175.564 176.300 0.028 0.000 1.324 423 D CA -0.542 53.482 54.000 0.040 0.000 0.966 423 D CB 1.142 41.972 40.800 0.051 0.000 1.324 423 D HN 0.504 nan 8.370 nan 0.000 0.549 424 D N 1.738 122.171 120.400 0.055 0.000 2.348 424 D HA 0.043 4.699 4.640 0.027 0.000 0.216 424 D C 1.810 178.138 176.300 0.047 0.000 0.970 424 D CA 0.688 54.715 54.000 0.045 0.000 0.889 424 D CB 0.347 41.206 40.800 0.099 0.000 0.912 424 D HN 0.494 nan 8.370 nan 0.000 0.524 425 A N 0.538 123.463 122.820 0.174 0.000 1.930 425 A HA -0.083 4.253 4.320 0.027 0.000 0.215 425 A C 2.031 179.676 177.584 0.102 0.000 1.176 425 A CA 0.601 52.809 52.037 0.285 0.000 0.632 425 A CB -0.381 18.873 19.000 0.424 0.000 0.819 425 A HN 0.126 nan 8.150 nan 0.000 0.445 426 M N 0.374 120.007 119.600 0.055 0.000 2.226 426 M HA -0.219 4.277 4.480 0.027 0.000 0.257 426 M C 2.119 178.379 176.300 -0.066 0.000 1.070 426 M CA 2.490 57.785 55.300 -0.008 0.000 1.087 426 M CB -1.419 31.191 32.600 0.017 0.000 1.278 426 M HN 0.393 nan 8.290 nan 0.000 0.426 427 G N 0.521 109.331 108.800 0.016 0.000 2.469 427 G HA2 -0.263 3.713 3.960 0.027 0.000 0.219 427 G HA3 -0.263 3.713 3.960 0.027 0.000 0.219 427 G C 1.410 176.293 174.900 -0.028 0.000 1.150 427 G CA 1.172 46.329 45.100 0.096 0.000 0.763 427 G HN 0.471 nan 8.290 nan 0.000 0.561 428 M N 0.412 119.906 119.600 -0.177 0.000 2.260 428 M HA -0.095 4.402 4.480 0.027 0.000 0.261 428 M C 2.553 178.772 176.300 -0.135 0.000 1.066 428 M CA 0.925 56.049 55.300 -0.294 0.000 1.082 428 M CB -1.048 31.102 32.600 -0.750 0.000 1.388 428 M HN 0.202 nan 8.290 nan 0.000 0.419 429 Q N -0.321 119.380 119.800 -0.165 0.000 2.135 429 Q HA -0.162 4.194 4.340 0.027 0.000 0.204 429 Q C 1.932 177.833 176.000 -0.165 0.000 0.981 429 Q CA 1.684 57.371 55.803 -0.193 0.000 0.856 429 Q CB -0.956 27.573 28.738 -0.348 0.000 0.902 429 Q HN 0.578 nan 8.270 nan 0.000 0.425 430 Y N 0.203 120.519 120.300 0.027 0.000 2.293 430 Y HA -0.083 4.483 4.550 0.027 0.000 0.291 430 Y C 2.198 178.100 175.900 0.004 0.000 1.137 430 Y CA 0.636 58.748 58.100 0.021 0.000 1.202 430 Y CB -0.425 38.051 38.460 0.027 0.000 0.990 430 Y HN 0.029 nan 8.280 nan 0.000 0.537 431 L N -1.392 119.882 121.223 0.086 0.000 2.202 431 L HA 0.138 4.494 4.340 0.027 0.000 0.205 431 L C -0.077 176.814 176.870 0.035 0.000 1.083 431 L CA 0.605 55.464 54.840 0.032 0.000 0.790 431 L CB 0.091 42.129 42.059 -0.034 0.000 0.942 431 L HN -0.042 nan 8.230 nan 0.000 0.452 432 I N 0.765 121.360 120.570 0.042 0.000 2.540 432 I HA 0.283 4.469 4.170 0.027 0.000 0.280 432 I C -2.590 173.600 176.117 0.121 0.000 1.083 432 I CA -1.625 59.737 61.300 0.103 0.000 1.080 432 I CB 1.969 40.084 38.000 0.191 0.000 1.205 432 I HN -0.227 nan 8.210 nan 0.000 0.459 433 P HA 0.294 nan 4.420 nan 0.000 0.276 433 P C 0.890 178.243 177.300 0.089 0.000 1.235 433 P CA 0.296 63.436 63.100 0.066 0.000 0.772 433 P CB 1.035 32.765 31.700 0.050 0.000 0.871 434 G N 1.686 110.540 108.800 0.091 0.000 2.175 434 G HA2 -0.245 3.731 3.960 0.027 0.000 0.244 434 G HA3 -0.245 3.731 3.960 0.027 0.000 0.244 434 G C -0.139 174.838 174.900 0.129 0.000 0.982 434 G CA -0.443 44.708 45.100 0.084 0.000 0.641 434 G HN 0.543 nan 8.290 nan 0.000 0.527 435 W N 2.927 124.229 121.300 0.002 0.000 2.484 435 W HA 0.368 5.044 4.660 0.026 0.000 0.337 435 W C 0.863 177.407 176.519 0.041 0.000 1.214 435 W CA 1.588 58.946 57.345 0.022 0.000 1.296 435 W CB 0.438 29.915 29.460 0.029 0.000 1.174 435 W HN 0.506 nan 8.180 nan 0.000 0.564 436 T N 5.198 119.365 114.554 -0.645 0.000 2.893 436 T HA 0.364 4.730 4.350 0.027 0.000 0.293 436 T C -0.631 173.315 174.700 -1.256 0.000 1.027 436 T CA -0.983 60.736 62.100 -0.634 0.000 0.988 436 T CB 1.228 69.923 68.868 -0.289 0.000 1.043 436 T HN 0.412 nan 8.240 nan 0.000 0.461 437 F N 1.926 121.253 119.950 -1.039 0.000 2.589 437 F HA 0.324 4.866 4.527 0.026 0.000 0.352 437 F C 0.240 175.760 175.800 -0.466 0.000 1.168 437 F CA 0.539 58.057 58.000 -0.803 0.000 1.353 437 F CB 0.472 39.328 39.000 -0.240 0.000 1.116 437 F HN 0.624 nan 8.300 nan 0.000 0.608 438 D N 4.383 124.140 120.400 -1.072 0.000 2.328 438 D HA 0.062 4.718 4.640 0.027 0.000 0.243 438 D C 0.365 176.129 176.300 -0.893 0.000 1.324 438 D CA -0.363 53.155 54.000 -0.803 0.000 0.966 438 D CB 0.212 40.767 40.800 -0.408 0.000 1.324 438 D HN 0.745 nan 8.370 nan 0.000 0.549 439 N N 1.806 119.887 118.700 -1.032 0.000 2.586 439 N HA -0.169 4.587 4.740 0.027 0.000 0.191 439 N C 0.457 175.835 175.510 -0.221 0.000 1.085 439 N CA 0.764 53.495 53.050 -0.532 0.000 0.921 439 N CB 0.279 38.658 38.487 -0.179 0.000 0.954 439 N HN 0.085 nan 8.380 nan 0.000 0.448 440 K N -0.281 119.998 120.400 -0.203 0.000 2.619 440 K HA 0.199 4.535 4.320 0.027 0.000 0.201 440 K C -0.563 176.014 176.600 -0.038 0.000 1.090 440 K CA -0.234 56.006 56.287 -0.078 0.000 1.063 440 K CB 1.034 33.509 32.500 -0.041 0.000 0.810 440 K HN 0.110 nan 8.250 nan 0.000 0.506 441 R N 2.081 122.537 120.500 -0.073 0.000 2.518 441 R HA 0.218 4.574 4.340 0.027 0.000 0.296 441 R C -2.892 173.440 176.300 0.052 0.000 1.080 441 R CA -1.660 54.437 56.100 -0.006 0.000 0.922 441 R CB 1.567 31.844 30.300 -0.038 0.000 1.184 441 R HN -0.161 nan 8.270 nan 0.000 0.445 442 P HA -0.079 nan 4.420 nan 0.000 0.258 442 P C 1.295 178.702 177.300 0.178 0.000 1.187 442 P CA -0.112 63.075 63.100 0.146 0.000 0.767 442 P CB 0.239 32.035 31.700 0.159 0.000 0.770 443 C N 3.738 123.194 119.300 0.260 0.000 2.365 443 C HA -0.259 4.217 4.460 0.027 0.000 0.269 443 C C 2.094 177.248 174.990 0.273 0.000 1.131 443 C CA 1.278 60.531 59.018 0.391 0.000 1.827 443 C CB -1.960 25.936 27.740 0.259 0.000 2.131 443 C HN 0.436 nan 8.230 nan 0.000 0.450 444 M N 0.921 120.584 119.600 0.106 0.000 2.659 444 M HA 0.228 4.724 4.480 0.027 0.000 0.243 444 M C 0.601 176.948 176.300 0.078 0.000 1.111 444 M CA 0.392 55.723 55.300 0.052 0.000 1.070 444 M CB -0.890 31.685 32.600 -0.042 0.000 1.525 444 M HN 0.326 nan 8.290 nan 0.000 0.517 445 V N 3.097 123.077 119.914 0.111 0.000 2.339 445 V HA 0.301 4.437 4.120 0.027 0.000 0.261 445 V C 0.354 176.501 176.094 0.089 0.000 1.058 445 V CA -0.249 62.099 62.300 0.080 0.000 0.897 445 V CB 0.269 32.130 31.823 0.065 0.000 1.052 445 V HN 0.296 nan 8.190 nan 0.000 0.480 446 R N 0.000 120.544 120.500 0.073 0.000 2.786 446 R HA 0.000 4.356 4.340 0.027 0.000 0.208 446 R CA 0.000 56.137 56.100 0.062 0.000 0.921 446 R CB 0.000 30.364 30.300 0.106 0.000 0.687 446 R HN 0.000 nan 8.270 nan 0.000 0.535