REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1ec7_1_D DATA FIRST_RESID 4 DATA SEQUENCE QFTTPVVTEM QVIPVAGHDS MLMNLSGAHA PFFTRNIVII KDNSGHTGVG DATA SEQUENCE EIPGGEKIRK TLEDAIPLVV GKTLGEYKNV LTLVRNTFAD RXXXXXXXXX DATA SEQUENCE XXXRTTIHVV TGIEAAMLDL LGQHLGVNVA SLLGDGQQRS EVEMLGYLFF DATA SEQUENCE VGNRKATPLP YQSQPDDSCD WYRLRHEEAM TPDAVVRLAE AAYEKYGFND DATA SEQUENCE FKLKGGVLAG EEEAESIVAL AQRFPQARIT LDPNGAWSLN EAIKIGKYLK DATA SEQUENCE GSLAYAEDPC GAEQGFSGRE VMAEFRRATG LPTATNMIAT DWRQMGHTLS DATA SEQUENCE LQSVDIPLAD PHFWTMQGSV RVAQMCHEFG LTWGSHSNNH FDISLAMFTH DATA SEQUENCE VAAAAPGKIT AIDTHWIWQE GNQRLTKEPF EIKGGLVQVP EKPGLGVEID DATA SEQUENCE MDQVMKAHEL YQKHGLGARD DAMGMQYLIP GWTFDNKRPC MVR 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 4 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 175.786 176.000 -0.357 0.000 1.003 4 Q CA 0.000 55.760 55.803 -0.072 0.000 1.022 4 Q CB 0.000 28.787 28.738 0.082 0.000 1.108 5 F N 0.442 120.415 119.950 0.038 0.000 2.802 5 F HA 0.149 4.692 4.527 0.026 0.000 0.346 5 F C 0.579 176.423 175.800 0.075 0.000 1.229 5 F CA -0.035 58.000 58.000 0.059 0.000 1.142 5 F CB 1.032 40.056 39.000 0.041 0.000 1.146 5 F HN 0.297 nan 8.300 nan 0.000 0.510 6 T N -1.336 113.323 114.554 0.175 0.000 2.813 6 T HA 0.428 4.794 4.350 0.026 0.000 0.297 6 T C 0.420 175.167 174.700 0.079 0.000 1.036 6 T CA -0.196 61.969 62.100 0.108 0.000 1.044 6 T CB 1.598 70.490 68.868 0.040 0.000 0.993 6 T HN 0.191 nan 8.240 nan 0.000 0.535 7 T N -0.271 114.288 114.554 0.008 0.000 2.807 7 T HA 0.602 4.968 4.350 0.026 0.000 0.279 7 T C -2.855 171.732 174.700 -0.189 0.000 0.993 7 T CA -1.948 60.065 62.100 -0.145 0.000 0.970 7 T CB 0.907 69.776 68.868 0.001 0.000 0.950 7 T HN 0.531 nan 8.240 nan 0.000 0.441 8 P HA 0.280 nan 4.420 nan 0.000 0.269 8 P C -0.861 176.370 177.300 -0.115 0.000 1.211 8 P CA -0.453 62.522 63.100 -0.210 0.000 0.781 8 P CB 0.370 31.922 31.700 -0.246 0.000 0.877 9 V N 2.163 122.031 119.914 -0.078 0.000 2.487 9 V HA 0.151 4.287 4.120 0.026 0.000 0.298 9 V C 0.203 176.276 176.094 -0.035 0.000 1.028 9 V CA -0.989 61.285 62.300 -0.042 0.000 0.860 9 V CB 1.949 33.753 31.823 -0.033 0.000 0.991 9 V HN 0.271 nan 8.190 nan 0.000 0.427 10 V N 4.596 124.500 119.914 -0.018 0.000 2.644 10 V HA 0.012 4.147 4.120 0.026 0.000 0.305 10 V C 1.599 177.683 176.094 -0.017 0.000 1.053 10 V CA 1.271 63.562 62.300 -0.014 0.000 1.186 10 V CB 0.700 32.523 31.823 -0.001 0.000 0.895 10 V HN 1.154 nan 8.190 nan 0.000 0.490 11 T N 1.246 115.788 114.554 -0.020 0.000 3.021 11 T HA 0.172 4.538 4.350 0.026 0.000 0.245 11 T C 0.353 175.043 174.700 -0.017 0.000 1.028 11 T CA 0.412 62.499 62.100 -0.021 0.000 1.139 11 T CB 0.177 69.029 68.868 -0.027 0.000 0.884 11 T HN 0.853 nan 8.240 nan 0.000 0.457 12 E N 0.071 120.261 120.200 -0.017 0.000 2.412 12 E HA 0.604 4.969 4.350 0.026 0.000 0.279 12 E C -1.623 174.966 176.600 -0.018 0.000 0.984 12 E CA -1.208 55.182 56.400 -0.017 0.000 0.788 12 E CB 1.943 31.630 29.700 -0.021 0.000 1.277 12 E HN 0.247 nan 8.360 nan 0.000 0.455 13 M N 1.899 121.486 119.600 -0.020 0.000 2.324 13 M HA 0.314 4.810 4.480 0.026 0.000 0.288 13 M C -2.054 174.225 176.300 -0.035 0.000 1.097 13 M CA -0.349 54.937 55.300 -0.025 0.000 0.928 13 M CB 2.541 35.132 32.600 -0.016 0.000 1.648 13 M HN 0.748 nan 8.290 nan 0.000 0.460 14 Q N 3.253 123.024 119.800 -0.048 0.000 2.359 14 Q HA 0.721 5.077 4.340 0.026 0.000 0.274 14 Q C -2.276 173.677 176.000 -0.077 0.000 1.074 14 Q CA -0.767 54.998 55.803 -0.064 0.000 0.810 14 Q CB 3.072 31.765 28.738 -0.075 0.000 1.342 14 Q HN 0.698 nan 8.270 nan 0.000 0.427 15 V N 5.301 125.162 119.914 -0.089 0.000 2.628 15 V HA 0.718 4.854 4.120 0.026 0.000 0.306 15 V C -1.323 174.686 176.094 -0.140 0.000 1.045 15 V CA -0.525 61.712 62.300 -0.105 0.000 0.905 15 V CB 1.556 33.322 31.823 -0.095 0.000 0.997 15 V HN 0.836 nan 8.190 nan 0.000 0.436 16 I N 7.938 128.408 120.570 -0.166 0.000 2.571 16 I HA 0.424 4.609 4.170 0.026 0.000 0.286 16 I C -2.680 173.297 176.117 -0.233 0.000 1.134 16 I CA -1.744 59.423 61.300 -0.222 0.000 1.052 16 I CB 2.797 40.645 38.000 -0.253 0.000 1.237 16 I HN 0.487 nan 8.210 nan 0.000 0.435 17 P HA 0.297 nan 4.420 nan 0.000 0.279 17 P C -0.819 176.182 177.300 -0.498 0.000 1.239 17 P CA -0.206 62.532 63.100 -0.603 0.000 0.789 17 P CB 1.537 32.483 31.700 -1.257 0.000 0.933 18 V N -1.018 118.649 119.914 -0.412 0.000 3.181 18 V HA 0.995 5.131 4.120 0.026 0.000 0.308 18 V C -1.189 174.905 176.094 -0.000 0.000 1.214 18 V CA -1.459 60.747 62.300 -0.155 0.000 1.053 18 V CB 1.624 33.327 31.823 -0.201 0.000 1.069 18 V HN 0.718 nan 8.190 nan 0.000 0.441 19 A N 0.130 122.957 122.820 0.013 0.000 2.498 19 A HA 1.055 5.390 4.320 0.026 0.000 0.298 19 A C -0.121 177.379 177.584 -0.140 0.000 1.075 19 A CA -0.110 51.870 52.037 -0.095 0.000 0.714 19 A CB 1.647 20.575 19.000 -0.119 0.000 1.299 19 A HN 2.183 nan 8.150 nan 0.000 0.407 20 G N -0.154 108.280 108.800 -0.611 0.000 3.015 20 G HA2 0.635 4.611 3.960 0.026 0.000 0.281 20 G HA3 0.635 4.611 3.960 0.026 0.000 0.281 20 G C -1.200 173.518 174.900 -0.303 0.000 1.386 20 G CA -0.578 44.293 45.100 -0.382 0.000 0.959 20 G HN 0.731 nan 8.290 nan 0.000 0.522 21 H N 0.090 119.318 119.070 0.264 0.000 2.458 21 H HA 0.491 5.062 4.556 0.026 0.000 0.330 21 H C -1.067 174.461 175.328 0.335 0.000 1.111 21 H CA -0.125 56.068 56.048 0.241 0.000 1.245 21 H CB 2.367 32.214 29.762 0.143 0.000 1.456 21 H HN 0.457 nan 8.280 nan 0.000 0.488 22 D N 0.420 121.019 120.400 0.331 0.000 2.523 22 D HA 0.287 4.942 4.640 0.026 0.000 0.236 22 D C -0.460 175.962 176.300 0.204 0.000 1.094 22 D CA -0.451 53.696 54.000 0.245 0.000 0.942 22 D CB 1.918 42.845 40.800 0.212 0.000 1.447 22 D HN 0.374 nan 8.370 nan 0.000 0.479 23 S N 0.555 116.290 115.700 0.059 0.000 2.681 23 S HA 0.260 4.746 4.470 0.026 0.000 0.270 23 S C 0.704 175.150 174.600 -0.257 0.000 1.209 23 S CA -0.718 57.449 58.200 -0.056 0.000 0.988 23 S CB 0.745 63.902 63.200 -0.072 0.000 1.006 23 S HN 0.586 nan 8.310 nan 0.000 0.558 24 M N 2.297 121.595 119.600 -0.505 0.000 3.742 24 M HA 0.209 4.705 4.480 0.026 0.000 0.197 24 M C -1.167 174.873 176.300 -0.433 0.000 1.417 24 M CA -0.100 54.857 55.300 -0.570 0.000 1.653 24 M CB -0.991 31.090 32.600 -0.867 0.000 1.079 24 M HN 0.441 nan 8.290 nan 0.000 0.558 25 L N 2.891 123.738 121.223 -0.627 0.000 2.499 25 L HA 0.123 4.479 4.340 0.026 0.000 0.273 25 L C 0.157 176.730 176.870 -0.496 0.000 1.195 25 L CA 0.065 54.366 54.840 -0.898 0.000 0.882 25 L CB 0.224 41.123 42.059 -1.933 0.000 1.133 25 L HN 0.449 nan 8.230 nan 0.000 0.483 26 M N 3.891 123.401 119.600 -0.150 0.000 2.318 26 M HA 0.372 4.867 4.480 0.026 0.000 0.347 26 M C -0.275 176.115 176.300 0.150 0.000 1.175 26 M CA -0.454 54.856 55.300 0.015 0.000 1.075 26 M CB 1.220 33.865 32.600 0.075 0.000 1.614 26 M HN 0.672 nan 8.290 nan 0.000 0.456 27 N N 1.058 119.847 118.700 0.149 0.000 3.243 27 N HA 0.325 5.081 4.740 0.026 0.000 0.280 27 N C -0.110 175.533 175.510 0.222 0.000 1.545 27 N CA -0.873 52.300 53.050 0.205 0.000 0.854 27 N CB 0.626 39.265 38.487 0.253 0.000 1.612 27 N HN 0.390 nan 8.380 nan 0.000 0.577 28 L N 0.355 121.728 121.223 0.250 0.000 2.079 28 L HA -0.045 4.311 4.340 0.026 0.000 0.210 28 L C 1.761 178.988 176.870 0.594 0.000 1.081 28 L CA 2.438 57.483 54.840 0.342 0.000 0.752 28 L CB -0.925 41.302 42.059 0.280 0.000 0.896 28 L HN 0.771 nan 8.230 nan 0.000 0.433 29 S N -1.588 114.405 115.700 0.488 0.000 2.515 29 S HA 0.395 4.881 4.470 0.026 0.000 0.231 29 S C 1.104 175.954 174.600 0.416 0.000 0.987 29 S CA 0.291 58.754 58.200 0.439 0.000 0.936 29 S CB -0.382 62.862 63.200 0.073 0.000 0.766 29 S HN 0.785 nan 8.310 nan 0.000 0.528 30 G N 0.728 109.636 108.800 0.180 0.000 2.217 30 G HA2 0.392 4.368 3.960 0.026 0.000 0.173 30 G HA3 0.392 4.368 3.960 0.026 0.000 0.173 30 G C -1.047 173.776 174.900 -0.128 0.000 1.324 30 G CA -0.399 44.537 45.100 -0.273 0.000 1.225 30 G HN 1.134 nan 8.290 nan 0.000 0.494 31 A N -0.375 122.366 122.820 -0.130 0.000 2.342 31 A HA 0.805 5.141 4.320 0.026 0.000 0.323 31 A C -0.229 177.429 177.584 0.125 0.000 1.125 31 A CA -0.379 51.649 52.037 -0.015 0.000 0.785 31 A CB 0.587 19.549 19.000 -0.063 0.000 1.221 31 A HN 0.799 nan 8.150 nan 0.000 0.463 32 H N 0.968 119.992 119.070 -0.076 0.000 2.848 32 H HA 0.321 4.892 4.556 0.026 0.000 0.341 32 H C 0.980 176.366 175.328 0.097 0.000 1.060 32 H CA 0.306 56.328 56.048 -0.043 0.000 1.444 32 H CB 1.166 30.840 29.762 -0.147 0.000 1.446 32 H HN 0.865 nan 8.280 nan 0.000 0.583 33 A N 4.734 127.650 122.820 0.159 0.000 2.280 33 A HA 0.128 4.464 4.320 0.026 0.000 0.268 33 A C -1.384 176.217 177.584 0.028 0.000 1.111 33 A CA -1.269 50.818 52.037 0.082 0.000 0.814 33 A CB -0.057 18.944 19.000 0.002 0.000 1.093 33 A HN 0.536 nan 8.150 nan 0.000 0.498 34 P HA 0.037 nan 4.420 nan 0.000 0.223 34 P C -0.429 176.409 177.300 -0.771 0.000 1.151 34 P CA 1.167 63.806 63.100 -0.769 0.000 0.787 34 P CB 0.002 30.884 31.700 -1.363 0.000 0.788 35 F N -0.934 118.943 119.950 -0.121 0.000 2.593 35 F HA 0.518 5.061 4.527 0.026 0.000 0.320 35 F C 0.142 175.939 175.800 -0.005 0.000 1.060 35 F CA -1.385 56.523 58.000 -0.154 0.000 0.940 35 F CB 1.096 39.891 39.000 -0.343 0.000 1.268 35 F HN -0.274 nan 8.300 nan 0.000 0.475 36 F N -0.982 119.029 119.950 0.102 0.000 2.611 36 F HA 0.933 5.476 4.527 0.027 0.000 0.324 36 F C -0.545 175.317 175.800 0.103 0.000 1.061 36 F CA -1.075 56.944 58.000 0.032 0.000 0.954 36 F CB 1.429 40.395 39.000 -0.057 0.000 1.301 36 F HN 0.519 nan 8.300 nan 0.000 0.482 37 T N -0.444 114.211 114.554 0.168 0.000 2.907 37 T HA 0.885 5.251 4.350 0.026 0.000 0.290 37 T C -0.753 174.066 174.700 0.199 0.000 1.066 37 T CA -0.998 61.177 62.100 0.126 0.000 1.012 37 T CB 2.383 71.397 68.868 0.244 0.000 1.184 37 T HN 0.853 nan 8.240 nan 0.000 0.522 38 R N 0.319 120.899 120.500 0.133 0.000 2.781 38 R HA 0.497 4.853 4.340 0.026 0.000 0.268 38 R C -1.472 174.807 176.300 -0.035 0.000 1.047 38 R CA -0.865 55.298 56.100 0.107 0.000 0.925 38 R CB 1.260 31.723 30.300 0.273 0.000 1.246 38 R HN 0.828 nan 8.270 nan 0.000 0.456 39 N N 0.052 118.721 118.700 -0.053 0.000 2.296 39 N HA 0.448 5.204 4.740 0.026 0.000 0.294 39 N C -0.898 174.561 175.510 -0.084 0.000 1.033 39 N CA -0.592 52.391 53.050 -0.111 0.000 0.839 39 N CB 1.623 40.042 38.487 -0.114 0.000 1.395 39 N HN 0.228 nan 8.380 nan 0.000 0.479 40 I N 2.225 122.727 120.570 -0.114 0.000 2.392 40 I HA 0.429 4.614 4.170 0.026 0.000 0.295 40 I C -0.236 175.823 176.117 -0.097 0.000 0.985 40 I CA -0.833 60.407 61.300 -0.100 0.000 1.221 40 I CB 1.382 39.306 38.000 -0.128 0.000 1.366 40 I HN 0.204 nan 8.210 nan 0.000 0.467 41 V N 7.271 127.139 119.914 -0.077 0.000 2.540 41 V HA 0.542 4.677 4.120 0.026 0.000 0.302 41 V C -0.130 175.925 176.094 -0.066 0.000 1.035 41 V CA -0.527 61.730 62.300 -0.071 0.000 0.873 41 V CB 2.341 34.129 31.823 -0.058 0.000 0.992 41 V HN 0.463 nan 8.190 nan 0.000 0.428 42 I N 5.773 126.305 120.570 -0.063 0.000 2.466 42 I HA 0.574 4.760 4.170 0.026 0.000 0.289 42 I C -0.781 175.310 176.117 -0.043 0.000 1.026 42 I CA -0.243 61.025 61.300 -0.055 0.000 1.078 42 I CB 1.956 39.920 38.000 -0.060 0.000 1.249 42 I HN 0.395 nan 8.210 nan 0.000 0.429 43 I N 5.776 126.326 120.570 -0.034 0.000 2.608 43 I HA 0.485 4.671 4.170 0.026 0.000 0.295 43 I C -0.624 175.485 176.117 -0.015 0.000 1.049 43 I CA -0.746 60.539 61.300 -0.024 0.000 1.063 43 I CB 2.162 40.151 38.000 -0.020 0.000 1.248 43 I HN 0.492 nan 8.210 nan 0.000 0.424 44 K N 3.325 123.718 120.400 -0.012 0.000 2.395 44 K HA 0.612 4.948 4.320 0.026 0.000 0.247 44 K C -1.611 174.982 176.600 -0.011 0.000 0.973 44 K CA -0.972 55.313 56.287 -0.004 0.000 0.828 44 K CB 2.193 34.688 32.500 -0.009 0.000 1.272 44 K HN 0.618 nan 8.250 nan 0.000 0.439 45 D N -1.331 119.061 120.400 -0.015 0.000 2.477 45 D HA 0.033 4.689 4.640 0.026 0.000 0.234 45 D C 0.352 176.608 176.300 -0.073 0.000 1.048 45 D CA -0.940 53.035 54.000 -0.042 0.000 0.959 45 D CB 0.522 41.295 40.800 -0.045 0.000 1.408 45 D HN 0.594 nan 8.370 nan 0.000 0.496 46 N N -0.486 118.164 118.700 -0.082 0.000 2.588 46 N HA -0.207 4.549 4.740 0.026 0.000 0.190 46 N C 1.162 176.593 175.510 -0.131 0.000 1.094 46 N CA 0.957 53.954 53.050 -0.089 0.000 0.921 46 N CB -0.271 38.171 38.487 -0.075 0.000 0.959 46 N HN 0.499 nan 8.380 nan 0.000 0.448 47 S N 0.344 115.926 115.700 -0.197 0.000 2.558 47 S HA 0.362 4.848 4.470 0.026 0.000 0.217 47 S C 1.518 175.861 174.600 -0.428 0.000 0.975 47 S CA 0.394 58.397 58.200 -0.328 0.000 0.912 47 S CB -0.104 62.833 63.200 -0.439 0.000 0.776 47 S HN 0.570 nan 8.310 nan 0.000 0.526 48 G N 0.760 109.407 108.800 -0.255 0.000 2.141 48 G HA2 -0.151 3.825 3.960 0.026 0.000 0.242 48 G HA3 -0.151 3.825 3.960 0.026 0.000 0.242 48 G C -0.083 174.790 174.900 -0.044 0.000 0.982 48 G CA 0.124 45.136 45.100 -0.148 0.000 0.662 48 G HN 0.616 nan 8.290 nan 0.000 0.527 49 H N 0.063 119.120 119.070 -0.023 0.000 2.525 49 H HA 0.752 5.324 4.556 0.026 0.000 0.340 49 H C 0.082 175.394 175.328 -0.026 0.000 1.168 49 H CA 0.101 56.136 56.048 -0.020 0.000 1.247 49 H CB 1.558 31.309 29.762 -0.017 0.000 1.568 49 H HN 0.116 nan 8.280 nan 0.000 0.536 50 T N 1.002 115.627 114.554 0.118 0.000 2.861 50 T HA 0.598 4.964 4.350 0.026 0.000 0.287 50 T C 0.227 174.928 174.700 0.002 0.000 1.003 50 T CA -0.826 61.296 62.100 0.037 0.000 0.977 50 T CB 1.756 70.633 68.868 0.015 0.000 0.996 50 T HN 0.749 nan 8.240 nan 0.000 0.448 51 G N 1.012 109.803 108.800 -0.015 0.000 2.524 51 G HA2 0.743 4.719 3.960 0.026 0.000 0.310 51 G HA3 0.743 4.719 3.960 0.026 0.000 0.310 51 G C -0.794 174.078 174.900 -0.047 0.000 1.279 51 G CA -0.757 44.319 45.100 -0.041 0.000 0.974 51 G HN 0.872 nan 8.290 nan 0.000 0.484 52 V N -1.025 118.854 119.914 -0.058 0.000 3.141 52 V HA 1.076 5.212 4.120 0.026 0.000 0.312 52 V C 0.102 176.156 176.094 -0.067 0.000 1.157 52 V CA -0.449 61.815 62.300 -0.060 0.000 1.041 52 V CB 1.691 33.478 31.823 -0.060 0.000 1.071 52 V HN 1.632 nan 8.190 nan 0.000 0.441 53 G N 0.452 109.215 108.800 -0.062 0.000 2.720 53 G HA2 0.635 4.611 3.960 0.026 0.000 0.295 53 G HA3 0.635 4.611 3.960 0.026 0.000 0.295 53 G C -1.906 172.970 174.900 -0.040 0.000 1.437 53 G CA -0.398 44.667 45.100 -0.059 0.000 0.886 53 G HN 1.140 nan 8.290 nan 0.000 0.509 54 E N 0.079 120.272 120.200 -0.012 0.000 2.293 54 E HA 0.731 5.096 4.350 0.026 0.000 0.270 54 E C -0.720 175.919 176.600 0.066 0.000 0.879 54 E CA -0.842 55.574 56.400 0.028 0.000 0.756 54 E CB 2.201 31.948 29.700 0.077 0.000 1.208 54 E HN 0.702 nan 8.360 nan 0.000 0.428 55 I N -1.075 119.505 120.570 0.016 0.000 3.334 55 I HA 0.596 4.781 4.170 0.026 0.000 0.316 55 I C -2.764 173.267 176.117 -0.142 0.000 1.251 55 I CA -3.074 58.207 61.300 -0.033 0.000 0.929 55 I CB 1.712 39.684 38.000 -0.047 0.000 1.317 55 I HN 0.268 nan 8.210 nan 0.000 0.479 56 P HA 0.176 nan 4.420 nan 0.000 0.268 56 P C -0.184 177.026 177.300 -0.149 0.000 1.208 56 P CA 0.167 63.103 63.100 -0.273 0.000 0.777 56 P CB 0.382 31.785 31.700 -0.495 0.000 0.875 57 G N 0.316 109.090 108.800 -0.042 0.000 2.528 57 G HA2 0.612 4.588 3.960 0.026 0.000 0.289 57 G HA3 0.612 4.588 3.960 0.026 0.000 0.289 57 G C -0.259 174.653 174.900 0.020 0.000 1.192 57 G CA -0.293 44.808 45.100 0.001 0.000 0.921 57 G HN 0.779 nan 8.290 nan 0.000 0.512 58 G N -0.681 108.152 108.800 0.056 0.000 2.329 58 G HA2 0.271 4.247 3.960 0.026 0.000 0.308 58 G HA3 0.271 4.247 3.960 0.026 0.000 0.308 58 G C 0.082 175.019 174.900 0.061 0.000 1.587 58 G CA 0.410 45.550 45.100 0.068 0.000 0.978 58 G HN 0.708 nan 8.290 nan 0.000 0.685 59 E N 0.526 120.769 120.200 0.072 0.000 2.072 59 E HA 0.023 4.388 4.350 0.026 0.000 0.190 59 E C 2.807 179.417 176.600 0.017 0.000 0.982 59 E CA 2.784 59.219 56.400 0.057 0.000 0.803 59 E CB -0.227 29.510 29.700 0.062 0.000 0.755 59 E HN 0.940 nan 8.360 nan 0.000 0.453 60 K N 1.171 121.580 120.400 0.015 0.000 2.001 60 K HA -0.154 4.181 4.320 0.026 0.000 0.214 60 K C 2.304 178.883 176.600 -0.035 0.000 1.050 60 K CA 1.957 58.243 56.287 -0.003 0.000 0.934 60 K CB -1.453 31.054 32.500 0.012 0.000 0.718 60 K HN 0.307 nan 8.250 nan 0.000 0.443 61 I N -0.003 120.551 120.570 -0.026 0.000 2.151 61 I HA -0.330 3.856 4.170 0.026 0.000 0.243 61 I C 2.983 179.052 176.117 -0.080 0.000 1.080 61 I CA 1.885 63.154 61.300 -0.052 0.000 1.339 61 I CB -0.259 37.717 38.000 -0.039 0.000 1.039 61 I HN 0.418 nan 8.210 nan 0.000 0.409 62 R N 1.405 121.869 120.500 -0.061 0.000 2.082 62 R HA -0.276 4.080 4.340 0.026 0.000 0.234 62 R C 2.376 178.630 176.300 -0.075 0.000 1.136 62 R CA 2.358 58.415 56.100 -0.072 0.000 0.935 62 R CB -0.229 30.038 30.300 -0.056 0.000 0.842 62 R HN 0.119 nan 8.270 nan 0.000 0.430 63 K N -0.091 120.275 120.400 -0.056 0.000 2.032 63 K HA -0.114 4.221 4.320 0.026 0.000 0.209 63 K C 1.850 178.384 176.600 -0.110 0.000 1.048 63 K CA 2.471 58.725 56.287 -0.055 0.000 0.927 63 K CB -0.444 32.041 32.500 -0.025 0.000 0.712 63 K HN 0.232 nan 8.250 nan 0.000 0.441 64 T N 1.279 115.727 114.554 -0.176 0.000 2.684 64 T HA -0.144 4.222 4.350 0.026 0.000 0.267 64 T C 1.802 176.273 174.700 -0.382 0.000 1.036 64 T CA 1.641 63.512 62.100 -0.382 0.000 1.148 64 T CB -0.340 68.258 68.868 -0.449 0.000 0.863 64 T HN 0.136 nan 8.240 nan 0.000 0.436 65 L N 0.748 121.832 121.223 -0.233 0.000 2.079 65 L HA -0.156 4.200 4.340 0.026 0.000 0.210 65 L C 2.860 179.662 176.870 -0.114 0.000 1.081 65 L CA 1.554 56.296 54.840 -0.163 0.000 0.752 65 L CB -0.459 41.532 42.059 -0.114 0.000 0.896 65 L HN 0.412 nan 8.230 nan 0.000 0.433 66 E N 0.104 120.245 120.200 -0.099 0.000 2.051 66 E HA -0.263 4.103 4.350 0.026 0.000 0.192 66 E C 1.608 178.193 176.600 -0.025 0.000 0.991 66 E CA 1.689 58.056 56.400 -0.055 0.000 0.799 66 E CB 0.028 29.703 29.700 -0.043 0.000 0.748 66 E HN 0.437 nan 8.360 nan 0.000 0.449 67 D N 0.468 120.848 120.400 -0.035 0.000 2.144 67 D HA -0.153 4.503 4.640 0.026 0.000 0.199 67 D C 1.837 178.237 176.300 0.168 0.000 0.984 67 D CA 1.343 55.389 54.000 0.077 0.000 0.834 67 D CB -0.326 40.560 40.800 0.143 0.000 0.955 67 D HN 0.346 nan 8.370 nan 0.000 0.465 68 A N 0.841 123.700 122.820 0.065 0.000 2.067 68 A HA -0.114 4.222 4.320 0.026 0.000 0.219 68 A C 2.313 179.961 177.584 0.107 0.000 1.158 68 A CA 0.467 52.602 52.037 0.163 0.000 0.661 68 A CB -0.678 18.346 19.000 0.039 0.000 0.801 68 A HN 0.209 nan 8.150 nan 0.000 0.452 69 I N 0.427 121.028 120.570 0.052 0.000 2.143 69 I HA -0.262 3.924 4.170 0.026 0.000 0.245 69 I C -0.509 175.631 176.117 0.039 0.000 1.068 69 I CA 1.840 63.159 61.300 0.032 0.000 1.326 69 I CB -1.442 36.564 38.000 0.010 0.000 1.028 69 I HN 0.254 nan 8.210 nan 0.000 0.412 70 P HA -0.118 nan 4.420 nan 0.000 0.222 70 P C 1.718 179.042 177.300 0.040 0.000 1.147 70 P CA 1.376 64.499 63.100 0.039 0.000 0.790 70 P CB -0.110 31.614 31.700 0.041 0.000 0.780 71 L N -1.872 119.387 121.223 0.061 0.000 2.492 71 L HA 0.007 4.363 4.340 0.026 0.000 0.223 71 L C 1.967 178.867 176.870 0.050 0.000 1.132 71 L CA 0.576 55.451 54.840 0.059 0.000 0.850 71 L CB -0.304 41.810 42.059 0.092 0.000 0.966 71 L HN -0.124 nan 8.230 nan 0.000 0.454 72 V N -2.054 117.887 119.914 0.045 0.000 2.908 72 V HA -0.038 4.098 4.120 0.026 0.000 0.240 72 V C 2.301 178.410 176.094 0.025 0.000 1.117 72 V CA 0.400 62.722 62.300 0.037 0.000 1.133 72 V CB 0.633 32.477 31.823 0.035 0.000 0.857 72 V HN 0.034 nan 8.190 nan 0.000 0.478 73 V N 1.838 121.762 119.914 0.018 0.000 2.233 73 V HA -0.322 3.814 4.120 0.026 0.000 0.252 73 V C 2.526 178.623 176.094 0.005 0.000 1.063 73 V CA 2.730 65.035 62.300 0.008 0.000 1.032 73 V CB -1.373 30.452 31.823 0.003 0.000 0.645 73 V HN 0.626 nan 8.190 nan 0.000 0.446 74 G N 0.005 108.809 108.800 0.006 0.000 2.650 74 G HA2 -0.056 3.920 3.960 0.026 0.000 0.214 74 G HA3 -0.056 3.920 3.960 0.026 0.000 0.214 74 G C 0.682 175.585 174.900 0.004 0.000 1.136 74 G CA -0.163 44.938 45.100 0.002 0.000 0.789 74 G HN 0.415 nan 8.290 nan 0.000 0.536 75 K N 1.713 122.120 120.400 0.011 0.000 2.414 75 K HA 0.157 4.493 4.320 0.026 0.000 0.272 75 K C 0.706 177.316 176.600 0.015 0.000 0.993 75 K CA -0.001 56.297 56.287 0.018 0.000 0.964 75 K CB 0.468 32.987 32.500 0.032 0.000 0.925 75 K HN 0.229 nan 8.250 nan 0.000 0.487 76 T N -1.337 113.229 114.554 0.019 0.000 2.899 76 T HA 0.255 4.621 4.350 0.026 0.000 0.284 76 T C 1.680 176.405 174.700 0.042 0.000 1.004 76 T CA -0.782 61.327 62.100 0.013 0.000 1.043 76 T CB 0.509 69.385 68.868 0.015 0.000 1.013 76 T HN 0.449 nan 8.240 nan 0.000 0.518 77 L N 1.613 122.854 121.223 0.029 0.000 2.265 77 L HA 0.106 4.462 4.340 0.026 0.000 0.215 77 L C 2.874 179.851 176.870 0.179 0.000 1.117 77 L CA 1.253 56.138 54.840 0.076 0.000 0.782 77 L CB -0.969 41.107 42.059 0.028 0.000 0.914 77 L HN 0.976 nan 8.230 nan 0.000 0.441 78 G N -0.724 108.162 108.800 0.143 0.000 2.509 78 G HA2 -0.154 3.822 3.960 0.026 0.000 0.218 78 G HA3 -0.154 3.822 3.960 0.026 0.000 0.218 78 G C 1.423 176.400 174.900 0.129 0.000 1.124 78 G CA 0.144 45.343 45.100 0.165 0.000 0.776 78 G HN 0.255 nan 8.290 nan 0.000 0.547 79 E N 0.148 120.411 120.200 0.104 0.000 2.489 79 E HA -0.008 4.358 4.350 0.026 0.000 0.193 79 E C 1.790 178.409 176.600 0.033 0.000 1.057 79 E CA -0.083 56.343 56.400 0.044 0.000 0.866 79 E CB -0.196 29.528 29.700 0.040 0.000 0.916 79 E HN 0.791 nan 8.360 nan 0.000 0.500 80 Y N 1.778 122.086 120.300 0.014 0.000 2.102 80 Y HA -0.292 4.274 4.550 0.026 0.000 0.280 80 Y C 1.837 177.747 175.900 0.017 0.000 1.178 80 Y CA 1.766 59.874 58.100 0.014 0.000 1.146 80 Y CB -0.474 37.994 38.460 0.013 0.000 0.968 80 Y HN -0.136 nan 8.280 nan 0.000 0.504 81 K N 0.302 120.187 120.400 -0.859 0.000 2.057 81 K HA -0.161 4.175 4.320 0.026 0.000 0.207 81 K C 1.816 178.288 176.600 -0.213 0.000 1.049 81 K CA 1.477 57.438 56.287 -0.544 0.000 0.931 81 K CB -0.365 31.824 32.500 -0.519 0.000 0.714 81 K HN 0.361 nan 8.250 nan 0.000 0.440 82 N N 0.948 119.548 118.700 -0.166 0.000 2.104 82 N HA -0.128 4.627 4.740 0.026 0.000 0.190 82 N C 1.925 177.416 175.510 -0.032 0.000 1.024 82 N CA 1.000 54.004 53.050 -0.077 0.000 0.853 82 N CB -0.421 38.032 38.487 -0.056 0.000 1.008 82 N HN -0.031 nan 8.380 nan 0.000 0.424 83 V N 1.760 121.669 119.914 -0.009 0.000 2.295 83 V HA -0.174 3.962 4.120 0.026 0.000 0.246 83 V C 2.363 178.483 176.094 0.043 0.000 1.049 83 V CA 1.189 63.508 62.300 0.031 0.000 1.024 83 V CB -0.620 31.241 31.823 0.063 0.000 0.648 83 V HN 0.227 nan 8.190 nan 0.000 0.447 84 L N -0.260 120.989 121.223 0.043 0.000 2.079 84 L HA -0.187 4.169 4.340 0.026 0.000 0.210 84 L C 2.578 179.477 176.870 0.047 0.000 1.081 84 L CA 1.916 56.790 54.840 0.058 0.000 0.752 84 L CB -1.238 40.862 42.059 0.068 0.000 0.896 84 L HN 0.334 nan 8.230 nan 0.000 0.433 85 T N 0.279 114.844 114.554 0.018 0.000 2.777 85 T HA -0.143 4.223 4.350 0.026 0.000 0.266 85 T C 1.821 176.534 174.700 0.022 0.000 1.040 85 T CA 1.204 63.313 62.100 0.015 0.000 1.141 85 T CB -0.204 68.658 68.868 -0.010 0.000 0.868 85 T HN 0.130 nan 8.240 nan 0.000 0.444 86 L N 1.746 122.980 121.223 0.018 0.000 1.955 86 L HA -0.083 4.273 4.340 0.026 0.000 0.213 86 L C 2.461 179.353 176.870 0.037 0.000 1.072 86 L CA 1.706 56.554 54.840 0.013 0.000 0.755 86 L CB -1.152 40.914 42.059 0.013 0.000 0.888 86 L HN 0.084 nan 8.230 nan 0.000 0.432 87 V N 0.343 120.313 119.914 0.093 0.000 2.250 87 V HA -0.404 3.732 4.120 0.026 0.000 0.250 87 V C 2.800 179.033 176.094 0.233 0.000 1.060 87 V CA 2.485 64.910 62.300 0.208 0.000 1.030 87 V CB -0.882 31.053 31.823 0.187 0.000 0.643 87 V HN 0.611 nan 8.190 nan 0.000 0.445 88 R N 0.194 120.778 120.500 0.140 0.000 2.094 88 R HA -0.229 4.127 4.340 0.026 0.000 0.239 88 R C 2.230 178.582 176.300 0.087 0.000 1.137 88 R CA 2.364 58.533 56.100 0.116 0.000 0.943 88 R CB -0.362 29.982 30.300 0.072 0.000 0.850 88 R HN 0.592 nan 8.270 nan 0.000 0.433 89 N N -0.310 118.411 118.700 0.035 0.000 2.058 89 N HA -0.129 4.626 4.740 0.026 0.000 0.191 89 N C 1.710 177.182 175.510 -0.063 0.000 1.037 89 N CA 2.167 55.211 53.050 -0.009 0.000 0.848 89 N CB -0.918 37.553 38.487 -0.027 0.000 1.021 89 N HN 0.246 nan 8.380 nan 0.000 0.422 90 T N 0.223 114.693 114.554 -0.141 0.000 2.714 90 T HA -0.154 4.212 4.350 0.026 0.000 0.268 90 T C 0.805 175.147 174.700 -0.597 0.000 1.036 90 T CA 1.275 63.124 62.100 -0.419 0.000 1.148 90 T CB -0.299 68.204 68.868 -0.609 0.000 0.856 90 T HN 0.232 nan 8.240 nan 0.000 0.462 91 F N -0.168 119.784 119.950 0.004 0.000 2.735 91 F HA 0.623 5.166 4.527 0.025 0.000 0.304 91 F C 1.687 177.489 175.800 0.004 0.000 1.119 91 F CA -0.775 57.228 58.000 0.005 0.000 1.280 91 F CB -0.438 38.566 39.000 0.006 0.000 0.994 91 F HN 0.027 nan 8.300 nan 0.000 0.520 92 A N 1.013 123.902 122.820 0.115 0.000 1.896 92 A HA -0.372 3.963 4.320 0.026 0.000 0.220 92 A C 2.045 179.674 177.584 0.074 0.000 1.206 92 A CA 2.700 54.784 52.037 0.078 0.000 0.647 92 A CB -1.076 17.947 19.000 0.038 0.000 0.828 92 A HN 0.554 nan 8.150 nan 0.000 0.455 93 D N 0.121 120.562 120.400 0.068 0.000 2.421 93 D HA -0.171 4.485 4.640 0.026 0.000 0.195 93 D C 1.432 177.770 176.300 0.063 0.000 1.022 93 D CA 2.644 56.680 54.000 0.060 0.000 0.871 93 D CB -1.271 39.566 40.800 0.062 0.000 1.026 93 D HN 0.813 nan 8.370 nan 0.000 0.462 108 T N 0.550 115.120 114.554 0.027 0.000 2.522 108 T HA -0.294 4.072 4.350 0.026 0.000 0.253 108 T C 2.051 176.742 174.700 -0.015 0.000 1.218 108 T CA 2.782 64.915 62.100 0.056 0.000 1.155 108 T CB -0.274 68.611 68.868 0.029 0.000 0.855 108 T HN 0.769 nan 8.240 nan 0.000 0.435 109 T N 1.460 115.996 114.554 -0.031 0.000 2.665 109 T HA -0.111 4.255 4.350 0.026 0.000 0.268 109 T C 1.920 176.591 174.700 -0.048 0.000 1.035 109 T CA 1.307 63.393 62.100 -0.022 0.000 1.151 109 T CB -0.518 68.379 68.868 0.048 0.000 0.862 109 T HN 0.195 nan 8.240 nan 0.000 0.438 110 I N 0.779 121.275 120.570 -0.123 0.000 2.163 110 I HA -0.199 3.986 4.170 0.026 0.000 0.243 110 I C 2.147 178.175 176.117 -0.148 0.000 1.085 110 I CA 1.590 62.792 61.300 -0.164 0.000 1.347 110 I CB -0.491 37.341 38.000 -0.280 0.000 1.044 110 I HN 0.416 nan 8.210 nan 0.000 0.408 111 H N -1.484 117.515 119.070 -0.118 0.000 2.290 111 H HA -0.156 4.416 4.556 0.027 0.000 0.298 111 H C 2.329 177.590 175.328 -0.111 0.000 1.087 111 H CA 1.730 57.681 56.048 -0.162 0.000 1.291 111 H CB -0.259 29.389 29.762 -0.190 0.000 1.369 111 H HN 0.188 nan 8.280 nan 0.000 0.492 112 V N 0.254 120.190 119.914 0.036 0.000 2.287 112 V HA -0.267 3.869 4.120 0.026 0.000 0.248 112 V C 2.421 178.503 176.094 -0.020 0.000 1.053 112 V CA 1.612 63.894 62.300 -0.030 0.000 1.027 112 V CB -0.454 31.308 31.823 -0.103 0.000 0.646 112 V HN 0.265 nan 8.190 nan 0.000 0.447 113 V N -0.199 119.712 119.914 -0.005 0.000 2.287 113 V HA -0.311 3.824 4.120 0.026 0.000 0.248 113 V C 2.564 178.668 176.094 0.017 0.000 1.053 113 V CA 2.752 65.064 62.300 0.019 0.000 1.027 113 V CB -1.040 30.801 31.823 0.031 0.000 0.646 113 V HN 0.632 nan 8.190 nan 0.000 0.447 114 T N 0.140 114.696 114.554 0.004 0.000 2.759 114 T HA -0.135 4.231 4.350 0.026 0.000 0.269 114 T C 1.876 176.558 174.700 -0.031 0.000 1.042 114 T CA 1.473 63.564 62.100 -0.015 0.000 1.140 114 T CB -0.664 68.181 68.868 -0.038 0.000 0.864 114 T HN 0.646 nan 8.240 nan 0.000 0.455 115 G N 1.594 110.381 108.800 -0.022 0.000 2.446 115 G HA2 -0.160 3.815 3.960 0.026 0.000 0.217 115 G HA3 -0.160 3.815 3.960 0.026 0.000 0.217 115 G C 1.517 176.398 174.900 -0.030 0.000 1.168 115 G CA 0.600 45.681 45.100 -0.033 0.000 0.771 115 G HN 0.492 nan 8.290 nan 0.000 0.551 116 I N 0.518 121.079 120.570 -0.014 0.000 2.226 116 I HA -0.165 4.021 4.170 0.026 0.000 0.245 116 I C 2.637 178.758 176.117 0.007 0.000 1.100 116 I CA 1.527 62.827 61.300 0.000 0.000 1.374 116 I CB -0.450 37.563 38.000 0.023 0.000 1.057 116 I HN 0.346 nan 8.210 nan 0.000 0.413 117 E N 1.558 121.771 120.200 0.021 0.000 2.049 117 E HA -0.299 4.067 4.350 0.026 0.000 0.198 117 E C 2.280 178.863 176.600 -0.028 0.000 1.007 117 E CA 1.831 58.252 56.400 0.035 0.000 0.809 117 E CB -0.057 29.672 29.700 0.049 0.000 0.749 117 E HN 0.467 nan 8.360 nan 0.000 0.450 118 A N 1.221 124.008 122.820 -0.054 0.000 1.873 118 A HA -0.203 4.133 4.320 0.026 0.000 0.218 118 A C 2.438 179.967 177.584 -0.091 0.000 1.193 118 A CA 2.506 54.491 52.037 -0.087 0.000 0.629 118 A CB -1.019 17.923 19.000 -0.096 0.000 0.826 118 A HN 0.467 nan 8.150 nan 0.000 0.447 119 A N -1.425 121.353 122.820 -0.071 0.000 1.930 119 A HA -0.071 4.265 4.320 0.026 0.000 0.217 119 A C 2.189 179.728 177.584 -0.075 0.000 1.175 119 A CA 1.909 53.906 52.037 -0.067 0.000 0.627 119 A CB -0.447 18.524 19.000 -0.049 0.000 0.815 119 A HN 0.440 nan 8.150 nan 0.000 0.443 120 M N -0.459 119.098 119.600 -0.072 0.000 2.099 120 M HA -0.030 4.466 4.480 0.026 0.000 0.262 120 M C 2.184 178.353 176.300 -0.218 0.000 1.067 120 M CA 1.263 56.503 55.300 -0.101 0.000 1.124 120 M CB -1.342 31.238 32.600 -0.033 0.000 1.353 120 M HN 0.397 nan 8.290 nan 0.000 0.410 121 L N -0.135 120.939 121.223 -0.249 0.000 2.083 121 L HA -0.246 4.110 4.340 0.026 0.000 0.209 121 L C 2.265 179.005 176.870 -0.217 0.000 1.083 121 L CA 1.274 55.932 54.840 -0.303 0.000 0.752 121 L CB -0.719 41.203 42.059 -0.228 0.000 0.899 121 L HN 0.279 nan 8.230 nan 0.000 0.433 122 D N 0.367 120.667 120.400 -0.168 0.000 2.104 122 D HA -0.193 4.463 4.640 0.026 0.000 0.194 122 D C 2.256 178.484 176.300 -0.120 0.000 0.994 122 D CA 1.468 55.381 54.000 -0.145 0.000 0.830 122 D CB -0.023 40.708 40.800 -0.115 0.000 0.959 122 D HN 0.207 nan 8.370 nan 0.000 0.452 123 L N -0.330 120.837 121.223 -0.093 0.000 2.027 123 L HA -0.129 4.227 4.340 0.026 0.000 0.206 123 L C 2.576 179.437 176.870 -0.014 0.000 1.074 123 L CA 0.498 55.317 54.840 -0.036 0.000 0.745 123 L CB -0.494 41.559 42.059 -0.011 0.000 0.898 123 L HN 0.143 nan 8.230 nan 0.000 0.433 124 L N 0.417 121.589 121.223 -0.086 0.000 2.013 124 L HA -0.148 4.208 4.340 0.026 0.000 0.212 124 L C 2.392 179.241 176.870 -0.036 0.000 1.073 124 L CA 2.229 57.031 54.840 -0.064 0.000 0.753 124 L CB -1.127 40.780 42.059 -0.253 0.000 0.890 124 L HN 0.189 nan 8.230 nan 0.000 0.432 125 G N -1.664 107.074 108.800 -0.103 0.000 2.440 125 G HA2 -0.286 3.690 3.960 0.026 0.000 0.218 125 G HA3 -0.286 3.690 3.960 0.026 0.000 0.218 125 G C 1.402 176.252 174.900 -0.082 0.000 1.154 125 G CA 0.843 45.881 45.100 -0.102 0.000 0.767 125 G HN 0.575 nan 8.290 nan 0.000 0.552 126 Q N -0.610 119.133 119.800 -0.095 0.000 2.050 126 Q HA -0.161 4.195 4.340 0.026 0.000 0.202 126 Q C 2.338 178.333 176.000 -0.009 0.000 0.980 126 Q CA 1.472 57.181 55.803 -0.156 0.000 0.840 126 Q CB -0.361 28.139 28.738 -0.396 0.000 0.898 126 Q HN 0.646 nan 8.270 nan 0.000 0.424 127 H N 1.193 120.272 119.070 0.015 0.000 2.290 127 H HA -0.079 4.492 4.556 0.026 0.000 0.298 127 H C 1.689 177.038 175.328 0.034 0.000 1.087 127 H CA 1.594 57.691 56.048 0.083 0.000 1.291 127 H CB -0.302 29.503 29.762 0.073 0.000 1.369 127 H HN 0.112 nan 8.280 nan 0.000 0.492 128 L N -0.440 120.667 121.223 -0.193 0.000 2.622 128 L HA 0.100 4.456 4.340 0.026 0.000 0.233 128 L C 1.522 178.310 176.870 -0.136 0.000 1.156 128 L CA 0.548 55.250 54.840 -0.230 0.000 0.866 128 L CB -0.291 41.696 42.059 -0.121 0.000 0.980 128 L HN 0.646 nan 8.230 nan 0.000 0.448 129 G N 1.029 109.770 108.800 -0.098 0.000 2.221 129 G HA2 -0.234 3.741 3.960 0.026 0.000 0.265 129 G HA3 -0.234 3.741 3.960 0.026 0.000 0.265 129 G C 0.093 174.960 174.900 -0.056 0.000 1.041 129 G CA 0.404 45.462 45.100 -0.069 0.000 0.807 129 G HN 0.339 nan 8.290 nan 0.000 0.502 130 V N -2.914 116.964 119.914 -0.059 0.000 2.962 130 V HA 0.782 4.918 4.120 0.026 0.000 0.313 130 V C 0.376 176.438 176.094 -0.054 0.000 1.099 130 V CA -1.079 61.194 62.300 -0.045 0.000 0.971 130 V CB 1.635 33.435 31.823 -0.038 0.000 1.028 130 V HN 0.656 nan 8.190 nan 0.000 0.430 131 N N 1.152 119.836 118.700 -0.027 0.000 2.371 131 N HA 0.201 4.956 4.740 0.026 0.000 0.243 131 N C 0.739 176.178 175.510 -0.118 0.000 1.287 131 N CA -0.337 52.692 53.050 -0.035 0.000 0.911 131 N CB 1.549 40.113 38.487 0.128 0.000 1.142 131 N HN 0.452 nan 8.380 nan 0.000 0.451 132 V N 0.906 120.602 119.914 -0.364 0.000 2.343 132 V HA -0.250 3.885 4.120 0.026 0.000 0.247 132 V C 2.637 178.688 176.094 -0.071 0.000 1.051 132 V CA 2.280 64.385 62.300 -0.324 0.000 1.036 132 V CB -1.329 30.187 31.823 -0.511 0.000 0.654 132 V HN 0.911 nan 8.190 nan 0.000 0.451 133 A N -0.390 122.533 122.820 0.171 0.000 1.948 133 A HA -0.259 4.076 4.320 0.026 0.000 0.220 133 A C 2.460 180.078 177.584 0.057 0.000 1.177 133 A CA 2.378 54.521 52.037 0.177 0.000 0.636 133 A CB -0.737 18.399 19.000 0.227 0.000 0.815 133 A HN 0.518 nan 8.150 nan 0.000 0.449 134 S N -0.444 115.277 115.700 0.036 0.000 2.419 134 S HA -0.022 4.464 4.470 0.026 0.000 0.233 134 S C 1.470 176.069 174.600 -0.003 0.000 1.016 134 S CA 1.169 59.374 58.200 0.008 0.000 0.974 134 S CB -0.316 62.884 63.200 0.000 0.000 0.786 134 S HN 0.541 nan 8.310 nan 0.000 0.492 135 L N 0.639 121.854 121.223 -0.013 0.000 2.591 135 L HA 0.265 4.621 4.340 0.026 0.000 0.228 135 L C 0.059 176.937 176.870 0.014 0.000 1.133 135 L CA 0.250 55.085 54.840 -0.008 0.000 0.880 135 L CB -0.187 41.842 42.059 -0.050 0.000 1.033 135 L HN 0.176 nan 8.230 nan 0.000 0.450 136 L N -1.210 120.018 121.223 0.007 0.000 2.334 136 L HA 0.582 4.938 4.340 0.026 0.000 0.273 136 L C 1.270 178.133 176.870 -0.011 0.000 1.013 136 L CA -0.345 54.501 54.840 0.008 0.000 0.816 136 L CB 1.541 43.601 42.059 0.002 0.000 1.278 136 L HN 0.151 nan 8.230 nan 0.000 0.431 137 G N 1.608 110.399 108.800 -0.015 0.000 2.685 137 G HA2 -0.340 3.636 3.960 0.026 0.000 0.329 137 G HA3 -0.340 3.636 3.960 0.026 0.000 0.329 137 G C 0.320 175.203 174.900 -0.027 0.000 1.271 137 G CA 0.654 45.733 45.100 -0.035 0.000 1.003 137 G HN 0.736 nan 8.290 nan 0.000 0.549 138 D N 2.933 123.308 120.400 -0.041 0.000 2.427 138 D HA 0.463 5.119 4.640 0.026 0.000 0.224 138 D C 1.290 177.573 176.300 -0.028 0.000 1.157 138 D CA 1.696 55.678 54.000 -0.030 0.000 0.828 138 D CB -0.101 40.680 40.800 -0.031 0.000 0.974 138 D HN 1.492 nan 8.370 nan 0.000 0.498 139 G N 1.121 109.904 108.800 -0.027 0.000 2.660 139 G HA2 -0.237 3.738 3.960 0.026 0.000 0.247 139 G HA3 -0.237 3.738 3.960 0.026 0.000 0.247 139 G C -0.374 174.509 174.900 -0.028 0.000 1.328 139 G CA -0.873 44.215 45.100 -0.020 0.000 0.884 139 G HN 0.252 nan 8.290 nan 0.000 0.531 140 Q N 0.087 119.878 119.800 -0.015 0.000 2.271 140 Q HA 0.281 4.637 4.340 0.026 0.000 0.273 140 Q C 1.174 177.153 176.000 -0.035 0.000 1.051 140 Q CA 0.264 56.057 55.803 -0.016 0.000 0.901 140 Q CB 0.347 29.087 28.738 0.003 0.000 1.174 140 Q HN 0.529 nan 8.270 nan 0.000 0.385 141 Q N 3.187 122.956 119.800 -0.052 0.000 2.378 141 Q HA 0.127 4.483 4.340 0.026 0.000 0.229 141 Q C -0.022 175.946 176.000 -0.054 0.000 0.882 141 Q CA 0.625 56.388 55.803 -0.067 0.000 0.936 141 Q CB 0.890 29.563 28.738 -0.108 0.000 1.092 141 Q HN 0.652 nan 8.270 nan 0.000 0.535 142 R N -0.804 119.671 120.500 -0.043 0.000 2.764 142 R HA 0.491 4.847 4.340 0.026 0.000 0.270 142 R C 0.253 176.534 176.300 -0.032 0.000 1.014 142 R CA -0.134 55.946 56.100 -0.034 0.000 0.904 142 R CB 0.574 30.858 30.300 -0.028 0.000 1.236 142 R HN -0.107 nan 8.270 nan 0.000 0.466 143 S N -1.233 114.448 115.700 -0.032 0.000 2.524 143 S HA 0.063 4.549 4.470 0.026 0.000 0.215 143 S C -0.065 174.504 174.600 -0.052 0.000 0.986 143 S CA -0.128 58.047 58.200 -0.042 0.000 0.911 143 S CB -0.253 62.925 63.200 -0.038 0.000 0.805 143 S HN 0.694 nan 8.310 nan 0.000 0.501 144 E N -0.046 120.132 120.200 -0.037 0.000 2.366 144 E HA 0.635 5.001 4.350 0.026 0.000 0.278 144 E C -1.781 174.814 176.600 -0.007 0.000 0.923 144 E CA -1.164 55.216 56.400 -0.033 0.000 0.761 144 E CB 1.952 31.633 29.700 -0.032 0.000 1.231 144 E HN -0.025 nan 8.360 nan 0.000 0.443 145 V N 1.493 121.413 119.914 0.010 0.000 2.495 145 V HA 0.292 4.428 4.120 0.026 0.000 0.298 145 V C -0.238 175.886 176.094 0.049 0.000 1.031 145 V CA -0.726 61.601 62.300 0.045 0.000 0.871 145 V CB 1.436 33.303 31.823 0.074 0.000 0.988 145 V HN 0.794 nan 8.190 nan 0.000 0.432 146 E N 5.230 125.459 120.200 0.048 0.000 2.229 146 E HA 0.492 4.858 4.350 0.026 0.000 0.283 146 E C -0.864 175.760 176.600 0.039 0.000 1.030 146 E CA -0.474 55.951 56.400 0.041 0.000 0.836 146 E CB 0.815 30.532 29.700 0.028 0.000 1.068 146 E HN 0.582 nan 8.360 nan 0.000 0.401 147 M N 4.473 124.112 119.600 0.066 0.000 2.598 147 M HA 0.330 4.826 4.480 0.026 0.000 0.317 147 M C -0.634 175.656 176.300 -0.017 0.000 1.179 147 M CA -1.262 54.062 55.300 0.041 0.000 0.936 147 M CB 1.344 34.025 32.600 0.135 0.000 1.713 147 M HN 0.431 nan 8.290 nan 0.000 0.460 148 L N -0.013 121.054 121.223 -0.260 0.000 2.358 148 L HA 0.940 5.296 4.340 0.026 0.000 0.268 148 L C 0.359 176.512 176.870 -1.195 0.000 1.032 148 L CA -0.453 54.040 54.840 -0.578 0.000 0.805 148 L CB 0.203 41.975 42.059 -0.479 0.000 1.253 148 L HN 0.721 nan 8.230 nan 0.000 0.452 149 G N -0.213 107.586 108.800 -1.668 0.000 2.356 149 G HA2 0.303 4.279 3.960 0.026 0.000 0.300 149 G HA3 0.303 4.279 3.960 0.026 0.000 0.300 149 G C -1.172 173.426 174.900 -0.503 0.000 1.107 149 G CA -0.178 43.925 45.100 -1.662 0.000 0.960 149 G HN 0.526 nan 8.290 nan 0.000 0.418 150 Y N 4.380 124.462 120.300 -0.362 0.000 2.600 150 Y HA 0.324 4.890 4.550 0.026 0.000 0.351 150 Y C 0.552 176.607 175.900 0.258 0.000 1.042 150 Y CA -1.233 56.827 58.100 -0.067 0.000 1.333 150 Y CB 0.059 38.521 38.460 0.004 0.000 1.172 150 Y HN 0.301 nan 8.280 nan 0.000 0.517 151 L N 5.539 126.995 121.223 0.389 0.000 2.375 151 L HA 0.425 4.781 4.340 0.026 0.000 0.271 151 L C -0.702 176.210 176.870 0.069 0.000 1.107 151 L CA -0.248 54.801 54.840 0.349 0.000 0.806 151 L CB 0.728 42.821 42.059 0.056 0.000 1.146 151 L HN 0.362 nan 8.230 nan 0.000 0.447 152 F N 0.233 120.248 119.950 0.108 0.000 2.626 152 F HA 0.466 5.009 4.527 0.027 0.000 0.311 152 F C -0.267 175.427 175.800 -0.177 0.000 1.088 152 F CA -0.570 57.333 58.000 -0.161 0.000 0.949 152 F CB 1.718 40.478 39.000 -0.401 0.000 1.322 152 F HN 0.092 nan 8.300 nan 0.000 0.461 153 F N 1.634 121.672 119.950 0.147 0.000 2.429 153 F HA 0.516 5.058 4.527 0.026 0.000 0.348 153 F C 0.060 175.873 175.800 0.022 0.000 1.109 153 F CA -0.638 57.412 58.000 0.083 0.000 1.232 153 F CB 0.794 39.820 39.000 0.043 0.000 1.157 153 F HN -0.080 nan 8.300 nan 0.000 0.564 154 V N 2.710 122.737 119.914 0.187 0.000 2.409 154 V HA 0.576 4.711 4.120 0.026 0.000 0.291 154 V C 0.476 176.558 176.094 -0.019 0.000 1.020 154 V CA -1.010 61.291 62.300 0.002 0.000 0.848 154 V CB 1.124 32.947 31.823 0.001 0.000 0.990 154 V HN 0.928 nan 8.190 nan 0.000 0.430 155 G N 2.339 111.077 108.800 -0.102 0.000 2.634 155 G HA2 0.142 4.118 3.960 0.026 0.000 0.255 155 G HA3 0.142 4.118 3.960 0.026 0.000 0.255 155 G C -0.026 174.796 174.900 -0.130 0.000 1.205 155 G CA -0.501 44.537 45.100 -0.105 0.000 0.884 155 G HN 0.794 nan 8.290 nan 0.000 0.549 156 N N -0.083 118.562 118.700 -0.091 0.000 2.399 156 N HA 0.036 4.792 4.740 0.026 0.000 0.259 156 N C 1.958 177.401 175.510 -0.111 0.000 1.160 156 N CA -0.458 52.543 53.050 -0.082 0.000 0.946 156 N CB 0.355 38.818 38.487 -0.040 0.000 1.156 156 N HN 0.593 nan 8.380 nan 0.000 0.489 157 R N 3.100 123.500 120.500 -0.167 0.000 2.193 157 R HA -0.150 4.206 4.340 0.026 0.000 0.229 157 R C 0.931 177.222 176.300 -0.014 0.000 1.110 157 R CA 1.079 57.097 56.100 -0.136 0.000 0.988 157 R CB -0.139 30.086 30.300 -0.125 0.000 0.871 157 R HN 0.474 nan 8.270 nan 0.000 0.458 158 K N 0.929 121.310 120.400 -0.031 0.000 2.288 158 K HA 0.048 4.384 4.320 0.026 0.000 0.201 158 K C 1.814 178.398 176.600 -0.027 0.000 1.048 158 K CA 1.058 57.332 56.287 -0.023 0.000 0.956 158 K CB 0.095 32.584 32.500 -0.019 0.000 0.746 158 K HN 0.282 nan 8.250 nan 0.000 0.461 159 A N 1.354 124.162 122.820 -0.021 0.000 2.252 159 A HA -0.015 4.321 4.320 0.026 0.000 0.207 159 A C 0.845 178.413 177.584 -0.027 0.000 1.194 159 A CA 0.678 52.713 52.037 -0.004 0.000 0.809 159 A CB -0.460 18.551 19.000 0.019 0.000 0.814 159 A HN 0.326 nan 8.150 nan 0.000 0.482 160 T N -4.674 109.817 114.554 -0.105 0.000 2.916 160 T HA 0.608 4.973 4.350 0.026 0.000 0.292 160 T C -2.797 171.703 174.700 -0.333 0.000 1.064 160 T CA -1.589 60.296 62.100 -0.359 0.000 1.011 160 T CB 2.262 70.935 68.868 -0.325 0.000 1.152 160 T HN -0.067 nan 8.240 nan 0.000 0.510 161 P HA 0.348 nan 4.420 nan 0.000 0.267 161 P C -0.008 177.143 177.300 -0.248 0.000 1.289 161 P CA -0.215 62.706 63.100 -0.299 0.000 0.866 161 P CB -0.002 31.542 31.700 -0.260 0.000 1.309 162 L N 2.251 123.284 121.223 -0.316 0.000 2.417 162 L HA 0.271 4.627 4.340 0.026 0.000 0.268 162 L C -1.386 175.328 176.870 -0.260 0.000 1.158 162 L CA -2.030 52.629 54.840 -0.302 0.000 0.819 162 L CB -0.207 41.579 42.059 -0.454 0.000 1.112 162 L HN -0.207 nan 8.230 nan 0.000 0.458 163 P HA -0.019 nan 4.420 nan 0.000 0.246 163 P C -0.739 176.370 177.300 -0.318 0.000 1.675 163 P CA 0.093 63.073 63.100 -0.200 0.000 0.908 163 P CB -0.572 31.082 31.700 -0.077 0.000 1.890 164 Y N 0.879 121.068 120.300 -0.186 0.000 2.411 164 Y HA 0.009 4.574 4.550 0.026 0.000 0.333 164 Y C 1.922 177.721 175.900 -0.168 0.000 1.186 164 Y CA -0.436 57.551 58.100 -0.188 0.000 1.381 164 Y CB 0.617 39.000 38.460 -0.128 0.000 1.273 164 Y HN 0.249 nan 8.280 nan 0.000 0.546 165 Q N 1.538 121.325 119.800 -0.022 0.000 2.584 165 Q HA 0.528 4.884 4.340 0.026 0.000 0.218 165 Q C -0.595 175.186 176.000 -0.364 0.000 1.079 165 Q CA -0.431 55.246 55.803 -0.210 0.000 1.008 165 Q CB 0.969 29.537 28.738 -0.284 0.000 1.267 165 Q HN 0.645 nan 8.270 nan 0.000 0.586 166 S N -0.952 114.416 115.700 -0.553 0.000 2.595 166 S HA 0.304 4.790 4.470 0.026 0.000 0.270 166 S C -1.164 173.164 174.600 -0.453 0.000 1.145 166 S CA -1.029 56.800 58.200 -0.618 0.000 0.825 166 S CB 1.408 64.479 63.200 -0.215 0.000 1.107 166 S HN 0.719 nan 8.310 nan 0.000 0.461 167 Q N 0.398 120.070 119.800 -0.213 0.000 2.706 167 Q HA 0.278 4.634 4.340 0.026 0.000 0.335 167 Q C -2.326 173.689 176.000 0.025 0.000 0.796 167 Q CA -1.525 54.250 55.803 -0.046 0.000 1.046 167 Q CB 1.312 30.078 28.738 0.047 0.000 1.448 167 Q HN 0.552 nan 8.270 nan 0.000 0.385 168 P HA -0.160 nan 4.420 nan 0.000 0.222 168 P C 0.045 177.352 177.300 0.011 0.000 1.142 168 P CA 1.322 64.427 63.100 0.008 0.000 0.788 168 P CB 0.376 32.071 31.700 -0.008 0.000 0.767 169 D N -1.174 119.233 120.400 0.011 0.000 2.513 169 D HA 0.080 4.736 4.640 0.026 0.000 0.222 169 D C -0.082 176.233 176.300 0.025 0.000 1.210 169 D CA -0.203 53.806 54.000 0.014 0.000 0.825 169 D CB 0.036 40.839 40.800 0.006 0.000 1.037 169 D HN 0.170 nan 8.370 nan 0.000 0.506 170 D N 0.231 120.656 120.400 0.041 0.000 2.414 170 D HA -0.012 4.644 4.640 0.026 0.000 0.242 170 D C 1.633 177.965 176.300 0.054 0.000 1.129 170 D CA 0.174 54.213 54.000 0.065 0.000 0.885 170 D CB 1.082 41.956 40.800 0.124 0.000 1.198 170 D HN -0.124 nan 8.370 nan 0.000 0.437 171 S N 1.685 117.417 115.700 0.052 0.000 2.442 171 S HA -0.160 4.326 4.470 0.026 0.000 0.236 171 S C 1.214 175.824 174.600 0.016 0.000 1.007 171 S CA -0.184 58.034 58.200 0.031 0.000 0.965 171 S CB -0.278 62.938 63.200 0.028 0.000 0.773 171 S HN 0.535 nan 8.310 nan 0.000 0.504 172 C N 3.008 122.322 119.300 0.023 0.000 2.281 172 C HA 0.414 4.890 4.460 0.026 0.000 0.336 172 C C 1.303 176.266 174.990 -0.045 0.000 1.217 172 C CA -0.861 58.121 59.018 -0.061 0.000 1.730 172 C CB -0.650 26.973 27.740 -0.196 0.000 2.338 172 C HN 0.386 nan 8.230 nan 0.000 0.521 173 D N 2.798 123.183 120.400 -0.026 0.000 2.149 173 D HA -0.176 4.479 4.640 0.026 0.000 0.194 173 D C 1.622 177.930 176.300 0.013 0.000 1.001 173 D CA 1.661 55.667 54.000 0.010 0.000 0.849 173 D CB -0.239 40.585 40.800 0.040 0.000 0.939 173 D HN 0.928 nan 8.370 nan 0.000 0.449 174 W N 0.486 121.685 121.300 -0.168 0.000 2.379 174 W HA -0.262 4.414 4.660 0.026 0.000 0.307 174 W C 1.553 178.020 176.519 -0.088 0.000 1.200 174 W CA 0.845 58.086 57.345 -0.173 0.000 1.297 174 W CB -0.397 28.900 29.460 -0.270 0.000 1.140 174 W HN 0.008 nan 8.180 nan 0.000 0.507 175 Y N 0.911 121.045 120.300 -0.276 0.000 2.333 175 Y HA -0.156 4.409 4.550 0.026 0.000 0.290 175 Y C 2.738 178.474 175.900 -0.273 0.000 1.144 175 Y CA 1.708 59.596 58.100 -0.353 0.000 1.228 175 Y CB -1.422 36.995 38.460 -0.071 0.000 0.985 175 Y HN 0.069 nan 8.280 nan 0.000 0.542 176 R N 0.416 120.900 120.500 -0.027 0.000 2.055 176 R HA -0.080 4.275 4.340 0.026 0.000 0.228 176 R C 1.914 178.166 176.300 -0.080 0.000 1.143 176 R CA 1.295 57.401 56.100 0.009 0.000 0.945 176 R CB -0.515 29.795 30.300 0.017 0.000 0.841 176 R HN 0.297 nan 8.270 nan 0.000 0.429 177 L N 1.698 122.818 121.223 -0.171 0.000 2.275 177 L HA -0.068 4.288 4.340 0.026 0.000 0.215 177 L C 2.601 179.283 176.870 -0.314 0.000 1.119 177 L CA 1.156 55.895 54.840 -0.169 0.000 0.790 177 L CB -0.488 41.518 42.059 -0.089 0.000 0.919 177 L HN 0.290 nan 8.230 nan 0.000 0.443 178 R N -0.250 119.818 120.500 -0.720 0.000 2.249 178 R HA -0.164 4.191 4.340 0.026 0.000 0.230 178 R C 1.132 177.124 176.300 -0.513 0.000 1.121 178 R CA 1.416 56.974 56.100 -0.904 0.000 0.997 178 R CB -0.601 28.695 30.300 -1.674 0.000 0.867 178 R HN 0.516 nan 8.270 nan 0.000 0.465 179 H N 0.098 119.086 119.070 -0.137 0.000 2.652 179 H HA 0.284 4.856 4.556 0.026 0.000 0.274 179 H C -0.240 175.037 175.328 -0.085 0.000 1.021 179 H CA -0.246 55.751 56.048 -0.086 0.000 1.187 179 H CB 0.501 30.215 29.762 -0.081 0.000 1.505 179 H HN 0.228 nan 8.280 nan 0.000 0.530 180 E N 1.661 121.861 120.200 -0.001 0.000 2.214 180 E HA 0.124 4.490 4.350 0.026 0.000 0.274 180 E C 0.143 176.742 176.600 -0.002 0.000 0.977 180 E CA -0.586 55.814 56.400 -0.001 0.000 0.827 180 E CB 2.024 31.726 29.700 0.003 0.000 1.130 180 E HN 0.298 nan 8.360 nan 0.000 0.394 181 E N 0.811 121.006 120.200 -0.008 0.000 2.534 181 E HA 0.139 4.505 4.350 0.026 0.000 0.264 181 E C -1.144 175.484 176.600 0.048 0.000 0.981 181 E CA 0.109 56.511 56.400 0.004 0.000 0.948 181 E CB 0.387 30.085 29.700 -0.003 0.000 0.934 181 E HN 0.495 nan 8.360 nan 0.000 0.459 182 A N 6.000 128.875 122.820 0.092 0.000 2.684 182 A HA 0.316 4.651 4.320 0.026 0.000 0.289 182 A C -0.435 177.309 177.584 0.267 0.000 1.139 182 A CA -0.637 51.494 52.037 0.157 0.000 0.793 182 A CB 0.891 19.993 19.000 0.169 0.000 1.334 182 A HN 0.597 nan 8.150 nan 0.000 0.408 183 M N 1.410 121.134 119.600 0.206 0.000 2.414 183 M HA 0.166 4.662 4.480 0.026 0.000 0.357 183 M C 0.374 176.740 176.300 0.109 0.000 1.059 183 M CA 0.539 55.924 55.300 0.142 0.000 0.959 183 M CB -0.018 32.582 32.600 -0.001 0.000 1.522 183 M HN 0.834 nan 8.290 nan 0.000 0.551 184 T N -3.419 111.266 114.554 0.218 0.000 2.906 184 T HA 0.561 4.927 4.350 0.026 0.000 0.295 184 T C -2.439 172.402 174.700 0.235 0.000 1.075 184 T CA -1.483 60.722 62.100 0.175 0.000 1.005 184 T CB 2.637 71.561 68.868 0.094 0.000 1.136 184 T HN -0.268 nan 8.240 nan 0.000 0.498 185 P HA -0.091 nan 4.420 nan 0.000 0.215 185 P C 0.967 178.321 177.300 0.090 0.000 1.157 185 P CA 1.225 64.412 63.100 0.145 0.000 0.874 185 P CB -0.056 31.708 31.700 0.106 0.000 0.790 186 D N -0.665 119.777 120.400 0.072 0.000 2.116 186 D HA -0.153 4.502 4.640 0.026 0.000 0.193 186 D C 1.997 178.330 176.300 0.055 0.000 0.998 186 D CA 1.766 55.794 54.000 0.047 0.000 0.836 186 D CB -0.921 39.901 40.800 0.037 0.000 0.951 186 D HN 0.074 nan 8.370 nan 0.000 0.449 187 A N 0.210 123.077 122.820 0.079 0.000 2.015 187 A HA -0.097 4.238 4.320 0.026 0.000 0.219 187 A C 2.443 180.078 177.584 0.085 0.000 1.163 187 A CA 0.927 53.014 52.037 0.085 0.000 0.646 187 A CB -0.448 18.615 19.000 0.105 0.000 0.806 187 A HN 0.159 nan 8.150 nan 0.000 0.448 188 V N -0.593 119.365 119.914 0.073 0.000 2.379 188 V HA -0.185 3.951 4.120 0.026 0.000 0.245 188 V C 2.545 178.640 176.094 0.001 0.000 1.044 188 V CA 1.798 64.104 62.300 0.010 0.000 1.036 188 V CB -0.597 31.180 31.823 -0.077 0.000 0.664 188 V HN 0.366 nan 8.190 nan 0.000 0.453 189 V N 0.282 120.204 119.914 0.013 0.000 2.343 189 V HA -0.257 3.878 4.120 0.026 0.000 0.247 189 V C 2.632 178.754 176.094 0.046 0.000 1.051 189 V CA 1.994 64.303 62.300 0.015 0.000 1.036 189 V CB -0.832 30.989 31.823 -0.003 0.000 0.654 189 V HN 0.503 nan 8.190 nan 0.000 0.451 190 R N -0.284 120.248 120.500 0.054 0.000 2.081 190 R HA -0.107 4.249 4.340 0.026 0.000 0.235 190 R C 2.323 178.697 176.300 0.124 0.000 1.131 190 R CA 1.387 57.533 56.100 0.077 0.000 0.960 190 R CB -0.573 29.766 30.300 0.064 0.000 0.856 190 R HN 0.413 nan 8.270 nan 0.000 0.436 191 L N 0.452 121.755 121.223 0.133 0.000 2.042 191 L HA -0.188 4.168 4.340 0.026 0.000 0.210 191 L C 2.743 179.744 176.870 0.219 0.000 1.076 191 L CA 1.373 56.351 54.840 0.231 0.000 0.749 191 L CB -0.630 41.574 42.059 0.241 0.000 0.893 191 L HN 0.257 nan 8.230 nan 0.000 0.432 192 A N -0.345 122.506 122.820 0.052 0.000 1.902 192 A HA -0.223 4.113 4.320 0.026 0.000 0.217 192 A C 2.133 179.812 177.584 0.157 0.000 1.181 192 A CA 1.581 53.529 52.037 -0.148 0.000 0.623 192 A CB -0.435 18.232 19.000 -0.554 0.000 0.818 192 A HN 0.429 nan 8.150 nan 0.000 0.443 193 E N -0.350 120.009 120.200 0.265 0.000 2.085 193 E HA -0.164 4.201 4.350 0.026 0.000 0.194 193 E C 2.312 179.102 176.600 0.317 0.000 0.994 193 E CA 1.072 57.684 56.400 0.353 0.000 0.801 193 E CB -0.264 29.546 29.700 0.182 0.000 0.743 193 E HN 0.630 nan 8.360 nan 0.000 0.453 194 A N 1.204 124.177 122.820 0.254 0.000 1.898 194 A HA -0.060 4.275 4.320 0.026 0.000 0.216 194 A C 2.357 180.057 177.584 0.194 0.000 1.181 194 A CA 1.557 53.738 52.037 0.240 0.000 0.620 194 A CB -0.560 18.625 19.000 0.309 0.000 0.819 194 A HN 0.298 nan 8.150 nan 0.000 0.442 195 A N -1.538 121.391 122.820 0.182 0.000 1.933 195 A HA -0.104 4.232 4.320 0.026 0.000 0.218 195 A C 2.121 179.801 177.584 0.160 0.000 1.175 195 A CA 1.619 53.641 52.037 -0.025 0.000 0.628 195 A CB -0.779 18.187 19.000 -0.056 0.000 0.814 195 A HN 0.761 nan 8.150 nan 0.000 0.444 196 Y N 0.747 121.180 120.300 0.222 0.000 2.242 196 Y HA -0.154 4.412 4.550 0.026 0.000 0.291 196 Y C 2.158 178.068 175.900 0.016 0.000 1.137 196 Y CA 2.002 60.213 58.100 0.185 0.000 1.181 196 Y CB 0.037 38.713 38.460 0.360 0.000 0.989 196 Y HN 0.304 nan 8.280 nan 0.000 0.527 197 E N 0.314 120.514 120.200 -0.001 0.000 2.152 197 E HA -0.154 4.212 4.350 0.026 0.000 0.192 197 E C 1.943 178.344 176.600 -0.332 0.000 0.983 197 E CA 1.075 57.379 56.400 -0.161 0.000 0.818 197 E CB -0.134 29.565 29.700 -0.002 0.000 0.758 197 E HN 0.314 nan 8.360 nan 0.000 0.467 198 K N 0.116 120.274 120.400 -0.403 0.000 2.098 198 K HA -0.055 4.281 4.320 0.026 0.000 0.203 198 K C 1.378 177.402 176.600 -0.960 0.000 1.051 198 K CA 1.173 57.025 56.287 -0.725 0.000 0.957 198 K CB -0.191 31.730 32.500 -0.966 0.000 0.738 198 K HN 0.138 nan 8.250 nan 0.000 0.447 199 Y N -1.527 118.433 120.300 -0.567 0.000 2.444 199 Y HA 0.313 4.879 4.550 0.027 0.000 0.252 199 Y C 1.102 176.467 175.900 -0.891 0.000 1.091 199 Y CA -0.032 57.587 58.100 -0.802 0.000 1.276 199 Y CB 0.750 38.459 38.460 -1.252 0.000 1.170 199 Y HN 0.172 nan 8.280 nan 0.000 0.517 200 G N 0.932 109.295 108.800 -0.728 0.000 2.246 200 G HA2 -0.306 3.669 3.960 0.026 0.000 0.273 200 G HA3 -0.306 3.669 3.960 0.026 0.000 0.273 200 G C -0.273 174.396 174.900 -0.385 0.000 1.055 200 G CA -0.344 44.304 45.100 -0.754 0.000 0.851 200 G HN 0.141 nan 8.290 nan 0.000 0.500 201 F N 0.019 119.861 119.950 -0.180 0.000 2.553 201 F HA 0.267 4.810 4.527 0.027 0.000 0.356 201 F C 1.567 177.206 175.800 -0.268 0.000 1.142 201 F CA -0.079 57.713 58.000 -0.345 0.000 1.322 201 F CB 0.521 39.018 39.000 -0.838 0.000 1.126 201 F HN 0.044 nan 8.300 nan 0.000 0.599 202 N N 0.575 119.229 118.700 -0.077 0.000 2.294 202 N HA 0.021 4.776 4.740 0.026 0.000 0.186 202 N C -0.710 174.684 175.510 -0.193 0.000 1.107 202 N CA 0.367 53.379 53.050 -0.064 0.000 0.884 202 N CB 0.386 38.875 38.487 0.004 0.000 1.030 202 N HN 0.531 nan 8.380 nan 0.000 0.482 203 D N -0.139 120.039 120.400 -0.370 0.000 2.619 203 D HA 0.391 5.046 4.640 0.026 0.000 0.241 203 D C -0.824 175.026 176.300 -0.749 0.000 1.087 203 D CA -0.209 53.559 54.000 -0.386 0.000 0.851 203 D CB 1.758 42.417 40.800 -0.234 0.000 1.474 203 D HN -0.175 nan 8.370 nan 0.000 0.478 204 F N 0.451 120.218 119.950 -0.306 0.000 2.588 204 F HA 0.390 4.932 4.527 0.026 0.000 0.310 204 F C 0.229 175.802 175.800 -0.378 0.000 1.082 204 F CA -0.894 56.878 58.000 -0.380 0.000 0.929 204 F CB 2.492 41.285 39.000 -0.345 0.000 1.254 204 F HN -0.051 nan 8.300 nan 0.000 0.455 205 K N 2.188 122.454 120.400 -0.223 0.000 2.378 205 K HA 0.719 5.055 4.320 0.026 0.000 0.252 205 K C -2.015 174.433 176.600 -0.254 0.000 0.931 205 K CA -0.867 55.210 56.287 -0.351 0.000 0.794 205 K CB 1.957 34.047 32.500 -0.683 0.000 1.181 205 K HN 0.601 nan 8.250 nan 0.000 0.425 206 L N 3.920 125.007 121.223 -0.226 0.000 2.305 206 L HA 0.434 4.790 4.340 0.026 0.000 0.284 206 L C -0.874 175.854 176.870 -0.236 0.000 1.013 206 L CA -0.482 54.218 54.840 -0.234 0.000 0.819 206 L CB 1.089 43.015 42.059 -0.221 0.000 1.227 206 L HN 0.489 nan 8.230 nan 0.000 0.417 207 K N 3.740 123.905 120.400 -0.390 0.000 2.402 207 K HA 0.518 4.854 4.320 0.026 0.000 0.285 207 K C 0.189 176.712 176.600 -0.127 0.000 1.054 207 K CA 0.590 56.654 56.287 -0.371 0.000 1.001 207 K CB 0.417 32.333 32.500 -0.974 0.000 0.946 207 K HN 0.797 nan 8.250 nan 0.000 0.473 208 G N 1.835 110.620 108.800 -0.025 0.000 2.736 208 G HA2 0.465 4.440 3.960 0.026 0.000 0.229 208 G HA3 0.465 4.440 3.960 0.026 0.000 0.229 208 G C 0.275 175.239 174.900 0.107 0.000 1.380 208 G CA -0.524 44.642 45.100 0.110 0.000 1.040 208 G HN 1.110 nan 8.290 nan 0.000 0.568 209 G N -2.426 106.444 108.800 0.117 0.000 2.221 209 G HA2 -0.140 3.835 3.960 0.026 0.000 0.265 209 G HA3 -0.140 3.835 3.960 0.026 0.000 0.265 209 G C 0.572 175.568 174.900 0.160 0.000 1.041 209 G CA 0.755 45.920 45.100 0.110 0.000 0.807 209 G HN 1.087 nan 8.290 nan 0.000 0.502 210 V N -0.844 119.169 119.914 0.164 0.000 2.950 210 V HA 0.413 4.548 4.120 0.026 0.000 0.231 210 V C 1.673 177.754 176.094 -0.021 0.000 1.205 210 V CA 1.313 63.659 62.300 0.077 0.000 1.239 210 V CB -0.092 31.772 31.823 0.068 0.000 1.050 210 V HN 0.341 nan 8.190 nan 0.000 0.498 211 L N -0.214 120.955 121.223 -0.090 0.000 2.492 211 L HA 0.762 5.118 4.340 0.026 0.000 0.263 211 L C 0.500 177.382 176.870 0.020 0.000 1.062 211 L CA -0.770 54.004 54.840 -0.111 0.000 0.817 211 L CB 0.598 42.490 42.059 -0.279 0.000 1.441 211 L HN 0.184 nan 8.230 nan 0.000 0.493 212 A N 0.054 122.867 122.820 -0.011 0.000 2.540 212 A HA 0.256 4.592 4.320 0.026 0.000 0.239 212 A C 1.288 178.873 177.584 0.002 0.000 1.061 212 A CA 0.438 52.470 52.037 -0.008 0.000 0.758 212 A CB -0.030 18.940 19.000 -0.050 0.000 0.991 212 A HN 0.942 nan 8.150 nan 0.000 0.502 213 G N 1.470 110.235 108.800 -0.060 0.000 2.475 213 G HA2 -0.224 3.751 3.960 0.026 0.000 0.220 213 G HA3 -0.224 3.751 3.960 0.026 0.000 0.220 213 G C 0.988 175.773 174.900 -0.192 0.000 1.125 213 G CA 1.409 46.394 45.100 -0.192 0.000 0.755 213 G HN 0.835 nan 8.290 nan 0.000 0.565 214 E N 0.300 120.377 120.200 -0.205 0.000 2.150 214 E HA -0.012 4.354 4.350 0.026 0.000 0.193 214 E C 2.201 178.749 176.600 -0.088 0.000 0.985 214 E CA 1.005 57.290 56.400 -0.190 0.000 0.814 214 E CB -0.149 29.429 29.700 -0.203 0.000 0.752 214 E HN 0.594 nan 8.360 nan 0.000 0.466 215 E N 0.492 120.671 120.200 -0.035 0.000 2.112 215 E HA -0.119 4.247 4.350 0.026 0.000 0.190 215 E C 1.662 178.328 176.600 0.110 0.000 0.979 215 E CA 0.615 57.024 56.400 0.016 0.000 0.814 215 E CB 0.145 29.833 29.700 -0.019 0.000 0.762 215 E HN 0.323 nan 8.360 nan 0.000 0.460 216 E N 0.243 120.538 120.200 0.159 0.000 2.150 216 E HA -0.148 4.218 4.350 0.026 0.000 0.193 216 E C 2.008 178.745 176.600 0.228 0.000 0.985 216 E CA 0.726 57.303 56.400 0.295 0.000 0.814 216 E CB -0.040 29.894 29.700 0.389 0.000 0.752 216 E HN 0.196 nan 8.360 nan 0.000 0.466 217 A N 1.642 124.559 122.820 0.161 0.000 1.972 217 A HA -0.223 4.113 4.320 0.026 0.000 0.219 217 A C 2.088 179.796 177.584 0.206 0.000 1.169 217 A CA 1.603 53.754 52.037 0.189 0.000 0.635 217 A CB -0.293 18.794 19.000 0.146 0.000 0.810 217 A HN 0.113 nan 8.150 nan 0.000 0.446 218 E N 0.411 120.700 120.200 0.149 0.000 2.106 218 E HA -0.082 4.284 4.350 0.026 0.000 0.192 218 E C 2.110 178.784 176.600 0.123 0.000 0.984 218 E CA 1.544 58.026 56.400 0.137 0.000 0.806 218 E CB -0.388 29.366 29.700 0.090 0.000 0.750 218 E HN 0.460 nan 8.360 nan 0.000 0.458 219 S N 0.257 116.043 115.700 0.143 0.000 2.368 219 S HA -0.113 4.373 4.470 0.026 0.000 0.225 219 S C 1.784 176.424 174.600 0.066 0.000 1.030 219 S CA 1.101 59.368 58.200 0.112 0.000 0.999 219 S CB -0.246 63.041 63.200 0.145 0.000 0.844 219 S HN 0.276 nan 8.310 nan 0.000 0.459 220 I N 1.568 122.189 120.570 0.084 0.000 2.127 220 I HA -0.133 4.052 4.170 0.026 0.000 0.241 220 I C 2.353 178.496 176.117 0.044 0.000 1.075 220 I CA 1.114 62.446 61.300 0.054 0.000 1.334 220 I CB -1.744 36.304 38.000 0.080 0.000 1.040 220 I HN 0.142 nan 8.210 nan 0.000 0.405 221 V N 1.535 121.488 119.914 0.066 0.000 2.282 221 V HA -0.320 3.816 4.120 0.026 0.000 0.249 221 V C 2.861 178.967 176.094 0.020 0.000 1.057 221 V CA 2.055 64.376 62.300 0.034 0.000 1.032 221 V CB -1.331 30.531 31.823 0.065 0.000 0.645 221 V HN 0.494 nan 8.190 nan 0.000 0.447 222 A N -0.260 122.578 122.820 0.030 0.000 1.858 222 A HA -0.171 4.165 4.320 0.026 0.000 0.216 222 A C 2.227 179.810 177.584 -0.001 0.000 1.190 222 A CA 2.006 54.049 52.037 0.009 0.000 0.617 222 A CB -0.608 18.404 19.000 0.020 0.000 0.827 222 A HN 0.497 nan 8.150 nan 0.000 0.443 223 L N -0.737 120.496 121.223 0.017 0.000 2.046 223 L HA -0.208 4.148 4.340 0.026 0.000 0.208 223 L C 3.099 180.035 176.870 0.109 0.000 1.077 223 L CA 1.085 55.960 54.840 0.058 0.000 0.747 223 L CB -0.534 41.524 42.059 -0.002 0.000 0.896 223 L HN 0.449 nan 8.230 nan 0.000 0.432 224 A N -0.270 122.582 122.820 0.054 0.000 1.877 224 A HA -0.280 4.056 4.320 0.026 0.000 0.216 224 A C 2.475 180.074 177.584 0.026 0.000 1.186 224 A CA 2.223 54.291 52.037 0.052 0.000 0.620 224 A CB -0.968 18.038 19.000 0.011 0.000 0.822 224 A HN 0.444 nan 8.150 nan 0.000 0.443 225 Q N -0.381 119.412 119.800 -0.012 0.000 2.124 225 Q HA -0.188 4.168 4.340 0.026 0.000 0.202 225 Q C 2.171 178.109 176.000 -0.104 0.000 0.977 225 Q CA 2.279 58.054 55.803 -0.047 0.000 0.850 225 Q CB -0.658 28.053 28.738 -0.046 0.000 0.901 225 Q HN 0.724 nan 8.270 nan 0.000 0.429 226 R N -1.336 119.066 120.500 -0.162 0.000 2.193 226 R HA 0.121 4.476 4.340 0.026 0.000 0.213 226 R C -0.483 175.428 176.300 -0.648 0.000 1.055 226 R CA 0.804 56.645 56.100 -0.431 0.000 0.995 226 R CB -0.015 29.944 30.300 -0.569 0.000 0.893 226 R HN 0.490 nan 8.270 nan 0.000 0.459 227 F N 0.315 120.218 119.950 -0.077 0.000 2.646 227 F HA 0.384 4.927 4.527 0.026 0.000 0.336 227 F C -1.747 174.038 175.800 -0.025 0.000 1.437 227 F CA -2.197 55.770 58.000 -0.055 0.000 1.142 227 F CB 1.952 40.953 39.000 0.003 0.000 1.530 227 F HN -0.051 nan 8.300 nan 0.000 0.591 228 P HA -0.197 nan 4.420 nan 0.000 0.220 228 P C 0.827 178.163 177.300 0.060 0.000 1.144 228 P CA 1.466 64.594 63.100 0.046 0.000 0.800 228 P CB 0.361 32.064 31.700 0.005 0.000 0.772 229 Q N -1.226 118.625 119.800 0.084 0.000 2.280 229 Q HA 0.346 4.702 4.340 0.026 0.000 0.201 229 Q C 0.826 176.875 176.000 0.082 0.000 0.890 229 Q CA -0.180 55.666 55.803 0.071 0.000 0.947 229 Q CB 0.346 29.119 28.738 0.059 0.000 1.081 229 Q HN 0.177 nan 8.270 nan 0.000 0.502 230 A N 1.119 124.007 122.820 0.114 0.000 2.269 230 A HA 0.633 4.969 4.320 0.026 0.000 0.319 230 A C -0.273 177.337 177.584 0.044 0.000 1.110 230 A CA -0.612 51.477 52.037 0.086 0.000 0.847 230 A CB 0.789 19.886 19.000 0.161 0.000 1.161 230 A HN 0.135 nan 8.150 nan 0.000 0.497 231 R N 0.468 120.965 120.500 -0.005 0.000 2.207 231 R HA 0.506 4.862 4.340 0.026 0.000 0.334 231 R C -1.413 174.833 176.300 -0.089 0.000 1.013 231 R CA 0.044 56.117 56.100 -0.045 0.000 0.858 231 R CB 0.719 30.996 30.300 -0.039 0.000 1.094 231 R HN 0.572 nan 8.270 nan 0.000 0.457 232 I N 2.194 122.703 120.570 -0.103 0.000 2.433 232 I HA 0.278 4.464 4.170 0.026 0.000 0.292 232 I C 0.151 176.109 176.117 -0.266 0.000 1.001 232 I CA -0.235 60.990 61.300 -0.125 0.000 1.119 232 I CB 2.258 40.236 38.000 -0.036 0.000 1.289 232 I HN 0.650 nan 8.210 nan 0.000 0.438 233 T N 3.960 118.306 114.554 -0.347 0.000 2.906 233 T HA 0.763 5.129 4.350 0.026 0.000 0.295 233 T C -1.075 173.465 174.700 -0.267 0.000 1.061 233 T CA -0.808 61.009 62.100 -0.472 0.000 1.000 233 T CB 1.934 70.255 68.868 -0.912 0.000 1.103 233 T HN 0.310 nan 8.240 nan 0.000 0.486 234 L N 1.566 122.681 121.223 -0.181 0.000 2.362 234 L HA 0.755 5.111 4.340 0.026 0.000 0.275 234 L C -1.442 175.352 176.870 -0.128 0.000 0.998 234 L CA -0.358 54.423 54.840 -0.098 0.000 0.820 234 L CB 1.890 43.970 42.059 0.035 0.000 1.270 234 L HN 0.882 nan 8.230 nan 0.000 0.415 235 D N 5.996 126.312 120.400 -0.139 0.000 2.432 235 D HA 0.462 5.118 4.640 0.026 0.000 0.265 235 D C -2.172 174.005 176.300 -0.205 0.000 1.160 235 D CA -2.012 51.892 54.000 -0.161 0.000 0.911 235 D CB 1.710 42.458 40.800 -0.087 0.000 1.052 235 D HN 0.313 nan 8.370 nan 0.000 0.508 236 P HA 0.051 nan 4.420 nan 0.000 0.242 236 P C -0.227 176.854 177.300 -0.365 0.000 1.197 236 P CA 0.110 62.886 63.100 -0.540 0.000 0.765 236 P CB 0.143 30.979 31.700 -1.440 0.000 0.936 237 N N -1.000 117.552 118.700 -0.246 0.000 2.747 237 N HA -0.172 4.584 4.740 0.026 0.000 0.249 237 N C 0.957 176.381 175.510 -0.144 0.000 1.107 237 N CA 1.431 54.402 53.050 -0.132 0.000 0.707 237 N CB -1.830 36.649 38.487 -0.013 0.000 1.054 237 N HN 0.387 nan 8.380 nan 0.000 0.555 238 G N -1.720 106.935 108.800 -0.241 0.000 2.155 238 G HA2 -0.292 3.684 3.960 0.026 0.000 0.257 238 G HA3 -0.292 3.684 3.960 0.026 0.000 0.257 238 G C 1.151 175.958 174.900 -0.156 0.000 0.983 238 G CA 1.191 46.180 45.100 -0.185 0.000 0.676 238 G HN 0.977 nan 8.290 nan 0.000 0.528 239 A N -0.713 121.965 122.820 -0.238 0.000 1.930 239 A HA 0.290 4.625 4.320 0.026 0.000 0.217 239 A C 1.279 178.894 177.584 0.051 0.000 1.175 239 A CA 1.264 53.231 52.037 -0.116 0.000 0.627 239 A CB -0.237 18.699 19.000 -0.108 0.000 0.815 239 A HN 0.643 nan 8.150 nan 0.000 0.443 240 W N 1.117 122.406 121.300 -0.017 0.000 2.202 240 W HA 0.466 5.141 4.660 0.025 0.000 0.332 240 W C 0.946 177.463 176.519 -0.004 0.000 1.263 240 W CA -0.847 56.492 57.345 -0.010 0.000 1.223 240 W CB -0.220 29.238 29.460 -0.004 0.000 1.128 240 W HN 0.343 nan 8.180 nan 0.000 0.573 241 S N 1.472 117.318 115.700 0.243 0.000 2.596 241 S HA 0.032 4.517 4.470 0.026 0.000 0.260 241 S C 0.987 175.692 174.600 0.176 0.000 1.336 241 S CA -0.503 57.788 58.200 0.152 0.000 0.993 241 S CB 0.757 64.018 63.200 0.101 0.000 0.923 241 S HN 0.438 nan 8.310 nan 0.000 0.567 242 L N 2.057 123.362 121.223 0.137 0.000 1.990 242 L HA -0.146 4.210 4.340 0.026 0.000 0.213 242 L C 2.006 178.980 176.870 0.173 0.000 1.072 242 L CA 2.191 57.129 54.840 0.163 0.000 0.755 242 L CB -1.602 40.518 42.059 0.101 0.000 0.889 242 L HN 0.875 nan 8.230 nan 0.000 0.432 243 N N -0.953 117.810 118.700 0.106 0.000 2.166 243 N HA -0.187 4.569 4.740 0.026 0.000 0.186 243 N C 1.573 177.124 175.510 0.069 0.000 1.019 243 N CA 1.332 54.427 53.050 0.074 0.000 0.856 243 N CB -0.114 38.395 38.487 0.036 0.000 0.993 243 N HN 0.550 nan 8.380 nan 0.000 0.426 244 E N 1.039 121.280 120.200 0.068 0.000 2.051 244 E HA -0.164 4.202 4.350 0.026 0.000 0.192 244 E C 2.183 178.791 176.600 0.013 0.000 0.991 244 E CA 1.061 57.451 56.400 -0.017 0.000 0.799 244 E CB -0.143 29.521 29.700 -0.060 0.000 0.748 244 E HN 0.383 nan 8.360 nan 0.000 0.449 245 A N 1.326 124.292 122.820 0.243 0.000 1.908 245 A HA -0.212 4.124 4.320 0.026 0.000 0.218 245 A C 2.224 180.120 177.584 0.519 0.000 1.181 245 A CA 1.374 53.703 52.037 0.487 0.000 0.627 245 A CB -0.706 18.590 19.000 0.492 0.000 0.818 245 A HN 0.153 nan 8.150 nan 0.000 0.445 246 I N -0.667 120.124 120.570 0.368 0.000 2.252 246 I HA -0.258 3.928 4.170 0.026 0.000 0.245 246 I C 2.511 178.694 176.117 0.110 0.000 1.102 246 I CA 1.796 63.208 61.300 0.187 0.000 1.385 246 I CB -0.255 37.781 38.000 0.059 0.000 1.064 246 I HN 0.375 nan 8.210 nan 0.000 0.414 247 K N 1.536 121.975 120.400 0.066 0.000 2.020 247 K HA -0.217 4.119 4.320 0.026 0.000 0.212 247 K C 2.135 178.761 176.600 0.044 0.000 1.050 247 K CA 1.844 58.141 56.287 0.017 0.000 0.929 247 K CB -0.163 32.310 32.500 -0.045 0.000 0.714 247 K HN 0.253 nan 8.250 nan 0.000 0.443 248 I N 0.329 120.902 120.570 0.005 0.000 2.252 248 I HA -0.170 4.015 4.170 0.026 0.000 0.245 248 I C 2.507 178.750 176.117 0.209 0.000 1.102 248 I CA 1.302 62.617 61.300 0.024 0.000 1.385 248 I CB -0.605 37.228 38.000 -0.279 0.000 1.064 248 I HN 0.400 nan 8.210 nan 0.000 0.414 249 G N 0.835 109.811 108.800 0.293 0.000 2.418 249 G HA2 -0.227 3.749 3.960 0.026 0.000 0.217 249 G HA3 -0.227 3.749 3.960 0.026 0.000 0.217 249 G C 1.753 176.746 174.900 0.156 0.000 1.158 249 G CA 0.557 45.849 45.100 0.319 0.000 0.771 249 G HN 0.282 nan 8.290 nan 0.000 0.545 250 K N -0.735 119.726 120.400 0.102 0.000 2.057 250 K HA -0.126 4.210 4.320 0.026 0.000 0.207 250 K C 2.180 178.829 176.600 0.081 0.000 1.049 250 K CA 1.349 57.669 56.287 0.054 0.000 0.931 250 K CB -0.366 32.154 32.500 0.033 0.000 0.714 250 K HN 0.458 nan 8.250 nan 0.000 0.440 251 Y N 1.299 121.603 120.300 0.006 0.000 2.181 251 Y HA -0.165 4.400 4.550 0.025 0.000 0.288 251 Y C 1.593 177.502 175.900 0.015 0.000 1.146 251 Y CA 1.400 59.500 58.100 0.000 0.000 1.164 251 Y CB 0.003 38.453 38.460 -0.017 0.000 0.982 251 Y HN -0.052 nan 8.280 nan 0.000 0.515 252 L N 0.346 121.578 121.223 0.016 0.000 2.591 252 L HA 0.039 4.395 4.340 0.026 0.000 0.228 252 L C 2.518 179.365 176.870 -0.038 0.000 1.133 252 L CA 0.522 55.329 54.840 -0.055 0.000 0.880 252 L CB -0.814 41.314 42.059 0.116 0.000 1.033 252 L HN 0.241 nan 8.230 nan 0.000 0.450 253 K N 1.015 121.400 120.400 -0.025 0.000 2.071 253 K HA -0.232 4.103 4.320 0.026 0.000 0.217 253 K C 1.912 178.497 176.600 -0.025 0.000 1.054 253 K CA 2.058 58.339 56.287 -0.010 0.000 0.937 253 K CB -1.812 30.677 32.500 -0.018 0.000 0.719 253 K HN 0.517 nan 8.250 nan 0.000 0.454 254 G N -0.986 107.776 108.800 -0.063 0.000 2.920 254 G HA2 0.166 4.142 3.960 0.026 0.000 0.208 254 G HA3 0.166 4.142 3.960 0.026 0.000 0.208 254 G C 1.616 176.487 174.900 -0.048 0.000 1.159 254 G CA 1.023 46.091 45.100 -0.053 0.000 0.784 254 G HN 0.531 nan 8.290 nan 0.000 0.535 255 S N -0.507 115.161 115.700 -0.053 0.000 2.502 255 S HA 0.313 4.799 4.470 0.026 0.000 0.228 255 S C 0.768 175.354 174.600 -0.023 0.000 1.061 255 S CA -0.366 57.812 58.200 -0.038 0.000 0.935 255 S CB 0.240 63.412 63.200 -0.046 0.000 0.809 255 S HN 0.139 nan 8.310 nan 0.000 0.510 256 L N 1.515 122.730 121.223 -0.014 0.000 2.326 256 L HA 0.409 4.764 4.340 0.026 0.000 0.278 256 L C 1.227 178.079 176.870 -0.029 0.000 1.092 256 L CA -0.506 54.316 54.840 -0.030 0.000 0.810 256 L CB 1.215 43.285 42.059 0.018 0.000 1.153 256 L HN 0.194 nan 8.230 nan 0.000 0.439 257 A N 4.090 126.850 122.820 -0.100 0.000 1.975 257 A HA 0.051 4.387 4.320 0.026 0.000 0.215 257 A C 0.197 177.836 177.584 0.091 0.000 1.170 257 A CA 1.031 53.048 52.037 -0.034 0.000 0.656 257 A CB 0.013 18.968 19.000 -0.076 0.000 0.821 257 A HN 0.756 nan 8.150 nan 0.000 0.449 258 Y N -5.323 114.988 120.300 0.018 0.000 2.702 258 Y HA 0.615 5.182 4.550 0.029 0.000 0.336 258 Y C -0.794 175.123 175.900 0.028 0.000 1.203 258 Y CA -1.264 56.855 58.100 0.032 0.000 1.072 258 Y CB 0.494 38.958 38.460 0.007 0.000 1.327 258 Y HN 0.200 nan 8.280 nan 0.000 0.456 259 A N 1.729 124.742 122.820 0.322 0.000 2.287 259 A HA 0.541 4.877 4.320 0.026 0.000 0.317 259 A C -0.949 176.722 177.584 0.144 0.000 1.220 259 A CA -0.639 51.499 52.037 0.168 0.000 0.835 259 A CB 1.048 20.132 19.000 0.141 0.000 1.180 259 A HN 0.739 nan 8.150 nan 0.000 0.500 260 E N 2.849 123.092 120.200 0.071 0.000 2.167 260 E HA 0.240 4.606 4.350 0.026 0.000 0.284 260 E C -0.753 175.749 176.600 -0.163 0.000 1.016 260 E CA -0.475 55.920 56.400 -0.009 0.000 0.817 260 E CB 0.302 30.017 29.700 0.026 0.000 1.080 260 E HN 0.659 nan 8.360 nan 0.000 0.397 261 D N 5.020 125.307 120.400 -0.187 0.000 2.704 261 D HA -0.161 4.495 4.640 0.026 0.000 0.232 261 D C -1.717 174.359 176.300 -0.373 0.000 1.183 261 D CA 0.256 54.113 54.000 -0.239 0.000 0.647 261 D CB -0.481 40.211 40.800 -0.181 0.000 1.013 261 D HN 0.512 nan 8.370 nan 0.000 0.415 262 P HA -0.125 nan 4.420 nan 0.000 0.216 262 P C 0.979 178.022 177.300 -0.428 0.000 1.150 262 P CA 1.292 64.021 63.100 -0.618 0.000 0.837 262 P CB 0.099 31.353 31.700 -0.742 0.000 0.786 263 C N -4.284 114.832 119.300 -0.307 0.000 3.323 263 C HA 0.948 5.424 4.460 0.026 0.000 0.324 263 C C 0.281 175.217 174.990 -0.089 0.000 1.428 263 C CA -0.325 58.619 59.018 -0.122 0.000 1.368 263 C CB 1.586 29.330 27.740 0.008 0.000 1.731 263 C HN 0.351 nan 8.230 nan 0.000 0.455 264 G N -0.640 108.148 108.800 -0.021 0.000 2.815 264 G HA2 0.822 4.798 3.960 0.026 0.000 0.305 264 G HA3 0.822 4.798 3.960 0.026 0.000 0.305 264 G C -0.474 174.452 174.900 0.043 0.000 1.277 264 G CA -0.161 44.938 45.100 -0.001 0.000 0.795 264 G HN 1.863 nan 8.290 nan 0.000 0.528 265 A N -0.205 122.646 122.820 0.052 0.000 2.565 265 A HA 0.524 4.860 4.320 0.026 0.000 0.237 265 A C 0.405 178.042 177.584 0.088 0.000 1.053 265 A CA 1.300 53.385 52.037 0.080 0.000 0.755 265 A CB -0.434 18.603 19.000 0.061 0.000 0.980 265 A HN 1.165 nan 8.150 nan 0.000 0.506 266 E N 0.727 121.008 120.200 0.136 0.000 2.396 266 E HA 0.386 4.752 4.350 0.026 0.000 0.280 266 E C -0.706 176.022 176.600 0.213 0.000 1.065 266 E CA -0.782 55.697 56.400 0.132 0.000 0.831 266 E CB 0.231 29.996 29.700 0.108 0.000 1.272 266 E HN 0.615 nan 8.360 nan 0.000 0.443 267 Q N 0.043 119.938 119.800 0.157 0.000 2.461 267 Q HA -0.309 4.047 4.340 0.026 0.000 0.273 267 Q C 0.798 176.824 176.000 0.044 0.000 1.163 267 Q CA 1.200 57.104 55.803 0.168 0.000 0.929 267 Q CB -2.028 26.882 28.738 0.286 0.000 1.334 267 Q HN 1.434 nan 8.270 nan 0.000 0.499 268 G N -1.539 107.238 108.800 -0.037 0.000 2.175 268 G HA2 -0.301 3.674 3.960 0.026 0.000 0.244 268 G HA3 -0.301 3.674 3.960 0.026 0.000 0.244 268 G C -0.143 174.528 174.900 -0.381 0.000 0.982 268 G CA 0.137 45.094 45.100 -0.238 0.000 0.641 268 G HN 0.314 nan 8.290 nan 0.000 0.527 269 F N 2.005 121.961 119.950 0.010 0.000 2.450 269 F HA 0.667 5.205 4.527 0.018 0.000 0.332 269 F C 1.128 176.934 175.800 0.010 0.000 1.093 269 F CA -0.287 57.720 58.000 0.011 0.000 1.003 269 F CB 1.762 40.775 39.000 0.022 0.000 1.151 269 F HN 0.237 nan 8.300 nan 0.000 0.474 270 S N 0.951 116.757 115.700 0.176 0.000 2.608 270 S HA 0.298 4.783 4.470 0.026 0.000 0.261 270 S C 1.334 176.001 174.600 0.112 0.000 1.314 270 S CA -0.245 58.015 58.200 0.100 0.000 0.992 270 S CB 1.119 64.353 63.200 0.057 0.000 0.935 270 S HN 0.881 nan 8.310 nan 0.000 0.564 271 G N 0.785 109.629 108.800 0.075 0.000 2.432 271 G HA2 -0.166 3.810 3.960 0.026 0.000 0.219 271 G HA3 -0.166 3.810 3.960 0.026 0.000 0.219 271 G C 1.539 176.479 174.900 0.066 0.000 1.135 271 G CA 0.453 45.589 45.100 0.059 0.000 0.767 271 G HN 0.795 nan 8.290 nan 0.000 0.550 272 R N 0.340 120.887 120.500 0.079 0.000 2.075 272 R HA 0.022 4.378 4.340 0.026 0.000 0.232 272 R C 2.524 178.882 176.300 0.097 0.000 1.126 272 R CA 1.430 57.584 56.100 0.091 0.000 0.963 272 R CB -0.266 30.102 30.300 0.113 0.000 0.858 272 R HN 0.434 nan 8.270 nan 0.000 0.435 273 E N 0.117 120.384 120.200 0.112 0.000 2.051 273 E HA -0.153 4.213 4.350 0.026 0.000 0.192 273 E C 2.059 178.699 176.600 0.067 0.000 0.991 273 E CA 1.465 57.935 56.400 0.116 0.000 0.799 273 E CB -0.029 29.800 29.700 0.215 0.000 0.748 273 E HN 0.066 nan 8.360 nan 0.000 0.449 274 V N 1.394 121.354 119.914 0.076 0.000 2.295 274 V HA -0.297 3.839 4.120 0.026 0.000 0.246 274 V C 2.365 178.515 176.094 0.094 0.000 1.049 274 V CA 1.572 63.902 62.300 0.050 0.000 1.024 274 V CB -0.428 31.437 31.823 0.069 0.000 0.648 274 V HN 0.348 nan 8.190 nan 0.000 0.447 275 M N -0.230 119.426 119.600 0.092 0.000 2.149 275 M HA -0.184 4.312 4.480 0.026 0.000 0.261 275 M C 2.427 178.834 176.300 0.178 0.000 1.064 275 M CA 2.187 57.564 55.300 0.128 0.000 1.102 275 M CB -1.096 31.542 32.600 0.063 0.000 1.369 275 M HN 0.457 nan 8.290 nan 0.000 0.408 276 A N 0.261 123.150 122.820 0.116 0.000 1.933 276 A HA -0.180 4.156 4.320 0.026 0.000 0.218 276 A C 1.998 179.630 177.584 0.080 0.000 1.175 276 A CA 1.688 53.783 52.037 0.096 0.000 0.628 276 A CB -0.660 18.383 19.000 0.072 0.000 0.814 276 A HN 0.572 nan 8.150 nan 0.000 0.444 277 E N -1.378 118.859 120.200 0.062 0.000 2.077 277 E HA -0.178 4.188 4.350 0.026 0.000 0.193 277 E C 1.780 178.411 176.600 0.053 0.000 0.989 277 E CA 1.267 57.681 56.400 0.023 0.000 0.800 277 E CB -0.303 29.381 29.700 -0.026 0.000 0.746 277 E HN 0.729 nan 8.360 nan 0.000 0.452 278 F N 2.020 121.973 119.950 0.005 0.000 2.095 278 F HA -0.212 4.327 4.527 0.021 0.000 0.298 278 F C 2.430 178.250 175.800 0.034 0.000 1.104 278 F CA 1.624 59.642 58.000 0.030 0.000 1.232 278 F CB -0.054 38.976 39.000 0.050 0.000 0.987 278 F HN -0.210 nan 8.300 nan 0.000 0.475 279 R N 0.069 120.648 120.500 0.132 0.000 2.080 279 R HA -0.227 4.128 4.340 0.026 0.000 0.236 279 R C 2.596 178.838 176.300 -0.096 0.000 1.137 279 R CA 1.972 58.093 56.100 0.034 0.000 0.943 279 R CB -0.434 29.945 30.300 0.131 0.000 0.846 279 R HN 0.302 nan 8.270 nan 0.000 0.431 280 R N -0.095 120.372 120.500 -0.056 0.000 2.083 280 R HA -0.141 4.214 4.340 0.026 0.000 0.237 280 R C 2.078 178.315 176.300 -0.105 0.000 1.137 280 R CA 1.781 57.844 56.100 -0.061 0.000 0.951 280 R CB -0.321 29.959 30.300 -0.033 0.000 0.851 280 R HN 0.277 nan 8.270 nan 0.000 0.434 281 A N -0.425 122.308 122.820 -0.146 0.000 1.969 281 A HA -0.141 4.195 4.320 0.026 0.000 0.218 281 A C 2.116 179.573 177.584 -0.213 0.000 1.169 281 A CA 1.985 53.927 52.037 -0.157 0.000 0.635 281 A CB -0.564 18.345 19.000 -0.152 0.000 0.810 281 A HN 0.673 nan 8.150 nan 0.000 0.445 282 T N -5.820 108.524 114.554 -0.349 0.000 3.034 282 T HA 0.404 4.769 4.350 0.026 0.000 0.248 282 T C 1.562 176.149 174.700 -0.188 0.000 1.040 282 T CA 1.170 63.071 62.100 -0.331 0.000 1.107 282 T CB 0.021 68.526 68.868 -0.604 0.000 0.932 282 T HN 1.679 nan 8.240 nan 0.000 0.474 283 G N 1.445 110.152 108.800 -0.155 0.000 2.162 283 G HA2 -0.202 3.774 3.960 0.026 0.000 0.260 283 G HA3 -0.202 3.774 3.960 0.026 0.000 0.260 283 G C -0.066 174.822 174.900 -0.020 0.000 0.976 283 G CA 0.307 45.368 45.100 -0.065 0.000 0.655 283 G HN 0.655 nan 8.290 nan 0.000 0.533 284 L N 1.564 122.776 121.223 -0.019 0.000 2.326 284 L HA 0.408 4.764 4.340 0.026 0.000 0.278 284 L C -1.674 175.293 176.870 0.161 0.000 1.092 284 L CA -2.075 52.822 54.840 0.096 0.000 0.810 284 L CB 1.285 43.455 42.059 0.185 0.000 1.153 284 L HN -0.099 nan 8.230 nan 0.000 0.439 285 P HA 0.118 nan 4.420 nan 0.000 0.271 285 P C -0.749 176.676 177.300 0.208 0.000 1.216 285 P CA -0.257 62.935 63.100 0.154 0.000 0.776 285 P CB 0.840 32.621 31.700 0.135 0.000 0.881 286 T N -0.562 114.077 114.554 0.143 0.000 2.912 286 T HA 0.848 5.214 4.350 0.026 0.000 0.288 286 T C -0.657 174.016 174.700 -0.046 0.000 1.030 286 T CA -0.828 61.341 62.100 0.115 0.000 1.020 286 T CB 1.786 70.741 68.868 0.146 0.000 1.056 286 T HN 0.411 nan 8.240 nan 0.000 0.480 287 A N 0.933 123.703 122.820 -0.084 0.000 2.485 287 A HA 0.963 5.299 4.320 0.026 0.000 0.292 287 A C -0.147 177.355 177.584 -0.137 0.000 1.147 287 A CA -0.887 51.029 52.037 -0.203 0.000 0.750 287 A CB 1.841 20.599 19.000 -0.403 0.000 1.331 287 A HN 1.222 nan 8.150 nan 0.000 0.419 288 T N -0.358 114.095 114.554 -0.168 0.000 2.830 288 T HA 0.460 4.825 4.350 0.026 0.000 0.322 288 T C -1.114 173.436 174.700 -0.250 0.000 1.501 288 T CA 0.033 62.035 62.100 -0.163 0.000 1.036 288 T CB 1.058 69.865 68.868 -0.102 0.000 1.379 288 T HN 1.134 nan 8.240 nan 0.000 0.493 289 N N 2.360 120.878 118.700 -0.303 0.000 2.142 289 N HA 0.154 4.910 4.740 0.026 0.000 0.233 289 N C 0.442 175.791 175.510 -0.269 0.000 1.335 289 N CA -0.250 52.478 53.050 -0.536 0.000 0.837 289 N CB 0.440 38.302 38.487 -1.041 0.000 1.238 289 N HN 0.551 nan 8.380 nan 0.000 0.501 290 M N 0.252 119.762 119.600 -0.150 0.000 2.379 290 M HA 0.343 4.839 4.480 0.026 0.000 0.268 290 M C 1.594 177.873 176.300 -0.035 0.000 1.185 290 M CA 0.334 55.584 55.300 -0.084 0.000 1.121 290 M CB 0.572 33.130 32.600 -0.070 0.000 1.608 290 M HN 0.134 nan 8.290 nan 0.000 0.569 291 I N -2.611 117.948 120.570 -0.019 0.000 4.057 291 I HA 0.489 4.674 4.170 0.026 0.000 0.334 291 I C 0.601 176.755 176.117 0.062 0.000 1.308 291 I CA -0.131 61.182 61.300 0.022 0.000 1.125 291 I CB 0.488 38.503 38.000 0.024 0.000 1.034 291 I HN 0.005 nan 8.210 nan 0.000 0.401 292 A N 1.592 124.456 122.820 0.073 0.000 3.355 292 A HA 0.425 4.761 4.320 0.026 0.000 0.290 292 A C 0.769 178.503 177.584 0.251 0.000 0.973 292 A CA 0.101 52.226 52.037 0.146 0.000 0.933 292 A CB -0.662 18.415 19.000 0.128 0.000 1.138 292 A HN 0.382 nan 8.150 nan 0.000 0.490 293 T N -2.865 111.763 114.554 0.123 0.000 3.069 293 T HA 0.357 4.722 4.350 0.026 0.000 0.252 293 T C 0.121 174.525 174.700 -0.494 0.000 1.053 293 T CA 0.605 62.720 62.100 0.025 0.000 0.964 293 T CB -0.465 68.364 68.868 -0.064 0.000 1.005 293 T HN 0.612 nan 8.240 nan 0.000 0.532 294 D N -1.726 118.471 120.400 -0.338 0.000 2.677 294 D HA 0.278 4.934 4.640 0.026 0.000 0.298 294 D C -0.020 176.238 176.300 -0.071 0.000 1.250 294 D CA -1.177 52.458 54.000 -0.609 0.000 0.888 294 D CB -0.058 40.544 40.800 -0.329 0.000 1.397 294 D HN 0.052 nan 8.370 nan 0.000 0.461 295 W N -0.265 121.109 121.300 0.124 0.000 2.402 295 W HA 0.109 4.779 4.660 0.016 0.000 0.286 295 W C 2.522 179.121 176.519 0.133 0.000 1.221 295 W CA 0.538 58.026 57.345 0.239 0.000 1.257 295 W CB -0.039 29.546 29.460 0.208 0.000 1.120 295 W HN 0.395 nan 8.180 nan 0.000 0.551 296 R N 0.939 121.606 120.500 0.278 0.000 2.073 296 R HA -0.209 4.147 4.340 0.026 0.000 0.234 296 R C 1.944 178.349 176.300 0.176 0.000 1.134 296 R CA 1.991 58.197 56.100 0.178 0.000 0.952 296 R CB -0.455 29.936 30.300 0.152 0.000 0.850 296 R HN 0.258 nan 8.270 nan 0.000 0.433 297 Q N -0.247 119.667 119.800 0.190 0.000 2.119 297 Q HA -0.179 4.177 4.340 0.026 0.000 0.201 297 Q C 2.068 178.196 176.000 0.212 0.000 0.972 297 Q CA 1.516 57.445 55.803 0.211 0.000 0.847 297 Q CB -0.118 28.707 28.738 0.145 0.000 0.903 297 Q HN 0.260 nan 8.270 nan 0.000 0.433 298 M N 0.650 120.391 119.600 0.235 0.000 2.108 298 M HA -0.083 4.413 4.480 0.026 0.000 0.261 298 M C 1.935 178.366 176.300 0.217 0.000 1.066 298 M CA 1.973 57.422 55.300 0.249 0.000 1.107 298 M CB -0.819 31.980 32.600 0.332 0.000 1.356 298 M HN 0.204 nan 8.290 nan 0.000 0.406 299 G N -0.789 108.109 108.800 0.164 0.000 2.446 299 G HA2 -0.255 3.721 3.960 0.026 0.000 0.217 299 G HA3 -0.255 3.721 3.960 0.026 0.000 0.217 299 G C 1.452 176.334 174.900 -0.029 0.000 1.168 299 G CA 1.272 46.388 45.100 0.027 0.000 0.771 299 G HN 0.603 nan 8.290 nan 0.000 0.551 300 H N 0.180 119.334 119.070 0.140 0.000 2.423 300 H HA -0.012 4.550 4.556 0.009 0.000 0.297 300 H C 2.863 178.255 175.328 0.107 0.000 1.075 300 H CA 1.520 57.634 56.048 0.110 0.000 1.342 300 H CB -0.564 29.256 29.762 0.097 0.000 1.395 300 H HN 0.255 nan 8.280 nan 0.000 0.530 301 T N 1.605 116.293 114.554 0.223 0.000 2.788 301 T HA -0.063 4.303 4.350 0.026 0.000 0.268 301 T C 2.422 177.208 174.700 0.144 0.000 1.044 301 T CA 0.632 62.832 62.100 0.167 0.000 1.139 301 T CB -0.224 68.734 68.868 0.150 0.000 0.867 301 T HN 0.188 nan 8.240 nan 0.000 0.454 302 L N 0.687 122.000 121.223 0.150 0.000 2.046 302 L HA -0.087 4.269 4.340 0.026 0.000 0.208 302 L C 2.844 179.768 176.870 0.090 0.000 1.077 302 L CA 0.970 55.889 54.840 0.130 0.000 0.747 302 L CB -0.609 41.545 42.059 0.160 0.000 0.896 302 L HN 0.219 nan 8.230 nan 0.000 0.432 303 S N 0.099 115.860 115.700 0.102 0.000 2.368 303 S HA -0.088 4.398 4.470 0.026 0.000 0.225 303 S C 1.913 176.566 174.600 0.089 0.000 1.030 303 S CA 1.191 59.445 58.200 0.091 0.000 0.999 303 S CB -0.195 63.084 63.200 0.131 0.000 0.844 303 S HN 0.296 nan 8.310 nan 0.000 0.459 304 L N 0.596 121.885 121.223 0.109 0.000 2.418 304 L HA 0.137 4.493 4.340 0.026 0.000 0.218 304 L C 0.442 177.358 176.870 0.077 0.000 1.125 304 L CA 0.301 55.197 54.840 0.094 0.000 0.835 304 L CB -0.358 41.767 42.059 0.109 0.000 0.953 304 L HN 0.256 nan 8.230 nan 0.000 0.454 305 Q N -0.268 119.579 119.800 0.078 0.000 2.464 305 Q HA -0.197 4.159 4.340 0.026 0.000 0.304 305 Q C 1.014 177.059 176.000 0.075 0.000 1.401 305 Q CA 0.373 56.217 55.803 0.069 0.000 0.806 305 Q CB -1.505 27.263 28.738 0.050 0.000 1.134 305 Q HN 0.426 nan 8.270 nan 0.000 0.411 306 S N -1.399 114.352 115.700 0.085 0.000 2.470 306 S HA 0.114 4.599 4.470 0.026 0.000 0.225 306 S C 0.730 175.378 174.600 0.080 0.000 1.006 306 S CA 0.511 58.763 58.200 0.087 0.000 0.934 306 S CB 0.712 63.965 63.200 0.088 0.000 0.778 306 S HN 0.303 nan 8.310 nan 0.000 0.517 307 V N 1.520 121.473 119.914 0.065 0.000 2.925 307 V HA 0.300 4.435 4.120 0.026 0.000 0.311 307 V C -0.356 175.757 176.094 0.032 0.000 1.104 307 V CA -0.736 61.587 62.300 0.038 0.000 0.954 307 V CB 2.373 34.205 31.823 0.015 0.000 1.022 307 V HN 0.122 nan 8.190 nan 0.000 0.427 308 D N 2.086 122.489 120.400 0.005 0.000 2.379 308 D HA 0.259 4.915 4.640 0.026 0.000 0.218 308 D C 0.168 176.438 176.300 -0.050 0.000 1.006 308 D CA 0.991 54.991 54.000 -0.001 0.000 0.893 308 D CB 1.295 42.093 40.800 -0.003 0.000 1.019 308 D HN 0.341 nan 8.370 nan 0.000 0.503 309 I N 2.898 123.390 120.570 -0.129 0.000 2.466 309 I HA 0.215 4.401 4.170 0.026 0.000 0.279 309 I C -2.695 173.301 176.117 -0.202 0.000 1.033 309 I CA -1.976 59.196 61.300 -0.213 0.000 1.123 309 I CB 2.293 40.023 38.000 -0.450 0.000 1.237 309 I HN -0.377 nan 8.210 nan 0.000 0.460 310 P HA 0.321 nan 4.420 nan 0.000 0.287 310 P C -0.680 176.474 177.300 -0.243 0.000 1.294 310 P CA -0.207 62.805 63.100 -0.147 0.000 0.776 310 P CB 0.769 32.409 31.700 -0.100 0.000 0.889 311 L N 2.788 123.876 121.223 -0.224 0.000 2.292 311 L HA 0.640 4.996 4.340 0.026 0.000 0.284 311 L C 0.605 177.512 176.870 0.061 0.000 1.065 311 L CA -0.533 54.195 54.840 -0.188 0.000 0.806 311 L CB 1.036 43.014 42.059 -0.135 0.000 1.175 311 L HN 0.330 nan 8.230 nan 0.000 0.431 312 A N 2.294 125.066 122.820 -0.079 0.000 2.586 312 A HA 0.278 4.614 4.320 0.026 0.000 0.320 312 A C -0.745 176.883 177.584 0.074 0.000 1.281 312 A CA -0.603 51.409 52.037 -0.043 0.000 0.775 312 A CB 0.378 19.014 19.000 -0.608 0.000 1.122 312 A HN 0.648 nan 8.150 nan 0.000 0.470 313 D N 4.325 124.684 120.400 -0.068 0.000 2.371 313 D HA 0.151 4.807 4.640 0.026 0.000 0.256 313 D C -1.205 175.344 176.300 0.415 0.000 1.193 313 D CA -1.728 52.290 54.000 0.029 0.000 0.881 313 D CB 1.326 41.965 40.800 -0.269 0.000 1.143 313 D HN 0.232 nan 8.370 nan 0.000 0.473 314 P HA -0.167 nan 4.420 nan 0.000 0.219 314 P C 0.675 177.962 177.300 -0.021 0.000 1.146 314 P CA 1.269 64.447 63.100 0.130 0.000 0.808 314 P CB 0.064 31.720 31.700 -0.074 0.000 0.779 315 H N -1.740 117.381 119.070 0.085 0.000 2.456 315 H HA -0.001 4.571 4.556 0.026 0.000 0.296 315 H C 1.239 176.487 175.328 -0.132 0.000 1.079 315 H CA 1.261 57.264 56.048 -0.074 0.000 1.322 315 H CB -0.778 28.855 29.762 -0.215 0.000 1.388 315 H HN 0.229 nan 8.280 nan 0.000 0.538 316 F N -3.487 116.613 119.950 0.251 0.000 2.704 316 F HA 0.159 4.702 4.527 0.027 0.000 0.304 316 F C 0.668 176.409 175.800 -0.098 0.000 1.094 316 F CA -0.324 57.698 58.000 0.037 0.000 1.275 316 F CB 0.427 39.456 39.000 0.048 0.000 1.073 316 F HN 0.089 nan 8.300 nan 0.000 0.586 317 W N 0.662 122.057 121.300 0.157 0.000 2.725 317 W HA 0.236 4.908 4.660 0.021 0.000 0.336 317 W C 0.438 177.003 176.519 0.078 0.000 1.012 317 W CA 0.642 58.044 57.345 0.095 0.000 1.566 317 W CB 0.261 29.775 29.460 0.090 0.000 1.068 317 W HN -0.034 nan 8.180 nan 0.000 0.546 318 T N -2.773 111.917 114.554 0.227 0.000 0.541 318 T HA -0.329 4.037 4.350 0.026 0.000 0.774 318 T C 0.552 175.337 174.700 0.142 0.000 0.992 318 T CA 0.622 62.800 62.100 0.130 0.000 4.077 318 T CB -0.748 68.197 68.868 0.127 0.000 2.303 318 T HN 0.129 nan 8.240 nan 0.000 0.398 319 M N 1.470 121.107 119.600 0.061 0.000 2.086 319 M HA -0.118 4.377 4.480 0.026 0.000 0.261 319 M C 2.759 179.115 176.300 0.094 0.000 1.067 319 M CA 2.427 57.758 55.300 0.052 0.000 1.116 319 M CB -0.515 32.083 32.600 -0.003 0.000 1.348 319 M HN 0.734 nan 8.290 nan 0.000 0.407 320 Q N -0.117 119.750 119.800 0.111 0.000 2.167 320 Q HA -0.076 4.280 4.340 0.026 0.000 0.202 320 Q C 2.245 178.342 176.000 0.161 0.000 0.970 320 Q CA 1.342 57.214 55.803 0.115 0.000 0.855 320 Q CB -0.405 28.408 28.738 0.125 0.000 0.911 320 Q HN 0.701 nan 8.270 nan 0.000 0.438 321 G N 0.668 109.611 108.800 0.238 0.000 2.433 321 G HA2 -0.303 3.673 3.960 0.026 0.000 0.216 321 G HA3 -0.303 3.673 3.960 0.026 0.000 0.216 321 G C 1.497 176.561 174.900 0.273 0.000 1.186 321 G CA 1.024 46.354 45.100 0.383 0.000 0.779 321 G HN 0.352 nan 8.290 nan 0.000 0.543 322 S N -0.382 115.443 115.700 0.208 0.000 2.368 322 S HA -0.107 4.379 4.470 0.026 0.000 0.225 322 S C 2.505 177.095 174.600 -0.016 0.000 1.030 322 S CA 1.532 59.798 58.200 0.110 0.000 0.999 322 S CB -0.292 63.068 63.200 0.266 0.000 0.844 322 S HN 0.114 nan 8.310 nan 0.000 0.459 323 V N 2.171 122.048 119.914 -0.061 0.000 2.490 323 V HA -0.098 4.038 4.120 0.026 0.000 0.250 323 V C 2.712 178.711 176.094 -0.159 0.000 1.061 323 V CA 1.693 63.863 62.300 -0.217 0.000 1.064 323 V CB -0.689 31.056 31.823 -0.130 0.000 0.670 323 V HN 0.424 nan 8.190 nan 0.000 0.461 324 R N -0.340 120.167 120.500 0.012 0.000 2.081 324 R HA -0.117 4.239 4.340 0.026 0.000 0.235 324 R C 2.268 178.648 176.300 0.133 0.000 1.131 324 R CA 1.476 57.642 56.100 0.109 0.000 0.960 324 R CB -0.512 29.976 30.300 0.313 0.000 0.856 324 R HN 0.432 nan 8.270 nan 0.000 0.436 325 V N 0.977 120.927 119.914 0.060 0.000 2.407 325 V HA -0.242 3.894 4.120 0.026 0.000 0.248 325 V C 2.485 178.526 176.094 -0.089 0.000 1.055 325 V CA 1.902 64.150 62.300 -0.086 0.000 1.049 325 V CB -0.730 30.807 31.823 -0.477 0.000 0.662 325 V HN 0.384 nan 8.190 nan 0.000 0.455 326 A N -0.666 121.943 122.820 -0.352 0.000 1.877 326 A HA -0.296 4.040 4.320 0.026 0.000 0.216 326 A C 2.194 179.613 177.584 -0.274 0.000 1.186 326 A CA 2.013 53.670 52.037 -0.633 0.000 0.620 326 A CB -0.498 17.691 19.000 -1.353 0.000 0.822 326 A HN 0.611 nan 8.150 nan 0.000 0.443 327 Q N -1.264 118.407 119.800 -0.213 0.000 2.050 327 Q HA -0.175 4.181 4.340 0.026 0.000 0.202 327 Q C 2.210 178.139 176.000 -0.118 0.000 0.980 327 Q CA 1.709 57.442 55.803 -0.117 0.000 0.840 327 Q CB -0.296 28.383 28.738 -0.097 0.000 0.898 327 Q HN 0.797 nan 8.270 nan 0.000 0.424 328 M N -0.084 119.414 119.600 -0.170 0.000 2.213 328 M HA -0.188 4.308 4.480 0.026 0.000 0.263 328 M C 1.740 177.845 176.300 -0.325 0.000 1.062 328 M CA 1.257 56.325 55.300 -0.386 0.000 1.105 328 M CB -0.099 32.319 32.600 -0.303 0.000 1.385 328 M HN 0.356 nan 8.290 nan 0.000 0.417 329 C N -0.137 119.112 119.300 -0.084 0.000 2.453 329 C HA -0.151 4.325 4.460 0.026 0.000 0.277 329 C C 2.614 177.653 174.990 0.081 0.000 1.262 329 C CA 1.384 60.426 59.018 0.040 0.000 1.718 329 C CB -1.486 26.334 27.740 0.135 0.000 2.031 329 C HN 0.679 nan 8.230 nan 0.000 0.480 330 H N 1.312 120.358 119.070 -0.040 0.000 2.319 330 H HA -0.131 4.442 4.556 0.028 0.000 0.299 330 H C 1.979 177.308 175.328 0.002 0.000 1.092 330 H CA 2.234 58.272 56.048 -0.018 0.000 1.302 330 H CB -0.323 29.409 29.762 -0.049 0.000 1.373 330 H HN 0.542 nan 8.280 nan 0.000 0.497 331 E N -0.974 119.166 120.200 -0.100 0.000 2.118 331 E HA -0.142 4.224 4.350 0.026 0.000 0.195 331 E C 1.178 177.861 176.600 0.139 0.000 0.992 331 E CA 1.116 57.450 56.400 -0.109 0.000 0.804 331 E CB -0.042 29.573 29.700 -0.141 0.000 0.741 331 E HN 0.434 nan 8.360 nan 0.000 0.458 332 F N -0.989 118.946 119.950 -0.025 0.000 2.727 332 F HA 0.333 4.892 4.527 0.054 0.000 0.302 332 F C 1.571 177.365 175.800 -0.010 0.000 1.097 332 F CA 0.424 58.419 58.000 -0.008 0.000 1.330 332 F CB 0.409 39.425 39.000 0.027 0.000 1.084 332 F HN 0.084 nan 8.300 nan 0.000 0.578 333 G N 0.494 109.384 108.800 0.149 0.000 2.157 333 G HA2 -0.253 3.723 3.960 0.026 0.000 0.248 333 G HA3 -0.253 3.723 3.960 0.026 0.000 0.248 333 G C 0.402 175.366 174.900 0.108 0.000 0.979 333 G CA 0.197 45.355 45.100 0.096 0.000 0.650 333 G HN 0.278 nan 8.290 nan 0.000 0.529 334 L N -0.394 120.908 121.223 0.132 0.000 2.770 334 L HA 0.767 5.123 4.340 0.026 0.000 0.229 334 L C 0.656 177.586 176.870 0.099 0.000 1.173 334 L CA -0.399 54.505 54.840 0.107 0.000 0.871 334 L CB 1.027 43.157 42.059 0.119 0.000 1.682 334 L HN 0.121 nan 8.230 nan 0.000 0.523 335 T N -0.891 113.708 114.554 0.074 0.000 3.011 335 T HA 0.220 4.586 4.350 0.026 0.000 0.303 335 T C -1.341 173.413 174.700 0.090 0.000 0.997 335 T CA -0.387 61.763 62.100 0.085 0.000 1.007 335 T CB 1.183 70.067 68.868 0.026 0.000 1.017 335 T HN 0.441 nan 8.240 nan 0.000 0.443 336 W N 2.999 124.262 121.300 -0.060 0.000 2.303 336 W HA 0.674 5.347 4.660 0.022 0.000 0.334 336 W C 0.235 176.706 176.519 -0.079 0.000 1.197 336 W CA 0.259 57.554 57.345 -0.084 0.000 1.262 336 W CB 0.862 30.275 29.460 -0.078 0.000 1.153 336 W HN 0.879 nan 8.180 nan 0.000 0.596 337 G N 1.619 109.808 108.800 -1.018 0.000 2.721 337 G HA2 0.567 4.543 3.960 0.026 0.000 0.296 337 G HA3 0.567 4.543 3.960 0.026 0.000 0.296 337 G C -1.593 172.363 174.900 -1.573 0.000 1.383 337 G CA -0.482 43.950 45.100 -1.114 0.000 0.788 337 G HN 0.860 nan 8.290 nan 0.000 0.500 338 S N -0.882 114.288 115.700 -0.883 0.000 2.564 338 S HA 0.757 5.243 4.470 0.026 0.000 0.274 338 S C -0.868 173.652 174.600 -0.133 0.000 1.124 338 S CA -0.762 57.164 58.200 -0.455 0.000 0.869 338 S CB 1.854 64.889 63.200 -0.275 0.000 1.105 338 S HN 1.127 nan 8.310 nan 0.000 0.472 339 H N 0.142 119.192 119.070 -0.033 0.000 2.676 339 H HA 0.873 5.445 4.556 0.027 0.000 0.352 339 H C -0.145 175.307 175.328 0.207 0.000 1.193 339 H CA -0.665 55.414 56.048 0.052 0.000 1.243 339 H CB 1.099 30.903 29.762 0.070 0.000 1.751 339 H HN 0.951 nan 8.280 nan 0.000 0.567 340 S N 0.830 116.754 115.700 0.373 0.000 2.671 340 S HA 0.512 4.998 4.470 0.026 0.000 0.277 340 S C -0.970 173.885 174.600 0.426 0.000 1.165 340 S CA -1.089 57.371 58.200 0.433 0.000 0.822 340 S CB 2.414 65.823 63.200 0.347 0.000 1.150 340 S HN 0.733 nan 8.310 nan 0.000 0.479 341 N N 0.189 118.994 118.700 0.174 0.000 2.405 341 N HA 0.411 5.166 4.740 0.026 0.000 0.285 341 N C -1.591 173.542 175.510 -0.628 0.000 1.262 341 N CA -0.716 52.142 53.050 -0.320 0.000 0.773 341 N CB 1.288 39.747 38.487 -0.047 0.000 1.490 341 N HN 0.742 nan 8.380 nan 0.000 0.486 342 N N 0.430 118.552 118.700 -0.963 0.000 2.292 342 N HA -0.009 4.747 4.740 0.026 0.000 0.258 342 N C -0.564 174.614 175.510 -0.553 0.000 1.261 342 N CA 0.892 53.438 53.050 -0.841 0.000 0.845 342 N CB 0.028 37.846 38.487 -1.115 0.000 1.064 342 N HN 0.538 nan 8.380 nan 0.000 0.471 343 H N -0.495 118.378 119.070 -0.328 0.000 2.966 343 H HA 0.556 5.128 4.556 0.027 0.000 0.330 343 H C -1.200 174.200 175.328 0.119 0.000 1.292 343 H CA -1.012 55.022 56.048 -0.023 0.000 1.127 343 H CB 0.439 30.259 29.762 0.095 0.000 1.863 343 H HN 0.241 nan 8.280 nan 0.000 0.543 344 F N 0.029 120.257 119.950 0.463 0.000 2.294 344 F HA 0.162 4.704 4.527 0.026 0.000 0.319 344 F C 1.512 177.344 175.800 0.053 0.000 1.107 344 F CA -0.222 57.997 58.000 0.365 0.000 1.094 344 F CB 0.591 39.765 39.000 0.290 0.000 1.508 344 F HN 0.803 nan 8.300 nan 0.000 0.506 345 D N -0.448 119.970 120.400 0.030 0.000 2.347 345 D HA -0.057 4.599 4.640 0.026 0.000 0.213 345 D C 1.763 177.914 176.300 -0.248 0.000 0.985 345 D CA 1.020 54.770 54.000 -0.416 0.000 0.879 345 D CB -0.390 40.152 40.800 -0.430 0.000 0.919 345 D HN 0.445 nan 8.370 nan 0.000 0.526 346 I N 0.601 121.133 120.570 -0.063 0.000 2.233 346 I HA -0.197 3.988 4.170 0.026 0.000 0.243 346 I C 2.208 178.266 176.117 -0.097 0.000 1.093 346 I CA 0.749 61.992 61.300 -0.095 0.000 1.380 346 I CB -0.196 37.783 38.000 -0.035 0.000 1.067 346 I HN -0.084 nan 8.210 nan 0.000 0.413 347 S N 0.946 116.647 115.700 0.003 0.000 2.399 347 S HA -0.154 4.332 4.470 0.026 0.000 0.231 347 S C 1.907 176.421 174.600 -0.143 0.000 1.022 347 S CA 1.105 59.269 58.200 -0.060 0.000 0.983 347 S CB -0.335 62.841 63.200 -0.040 0.000 0.803 347 S HN 0.304 nan 8.310 nan 0.000 0.480 348 L N 1.792 122.978 121.223 -0.063 0.000 2.046 348 L HA -0.015 4.341 4.340 0.026 0.000 0.208 348 L C 2.264 179.073 176.870 -0.101 0.000 1.077 348 L CA 1.917 56.745 54.840 -0.021 0.000 0.747 348 L CB -0.834 41.054 42.059 -0.285 0.000 0.896 348 L HN 0.233 nan 8.230 nan 0.000 0.432 349 A N -0.810 121.797 122.820 -0.354 0.000 1.930 349 A HA -0.179 4.156 4.320 0.026 0.000 0.217 349 A C 2.267 179.860 177.584 0.014 0.000 1.175 349 A CA 1.834 53.634 52.037 -0.395 0.000 0.627 349 A CB -0.527 18.099 19.000 -0.623 0.000 0.815 349 A HN 0.526 nan 8.150 nan 0.000 0.443 350 M N -1.671 117.888 119.600 -0.069 0.000 2.073 350 M HA -0.164 4.332 4.480 0.026 0.000 0.258 350 M C 1.965 178.271 176.300 0.010 0.000 1.070 350 M CA 1.808 57.059 55.300 -0.082 0.000 1.103 350 M CB -0.536 31.894 32.600 -0.283 0.000 1.321 350 M HN 0.441 nan 8.290 nan 0.000 0.405 351 F N 0.351 120.320 119.950 0.032 0.000 2.161 351 F HA -0.215 4.327 4.527 0.025 0.000 0.300 351 F C 2.634 178.501 175.800 0.112 0.000 1.089 351 F CA 1.621 59.667 58.000 0.076 0.000 1.282 351 F CB -1.404 37.622 39.000 0.044 0.000 1.010 351 F HN 0.173 nan 8.300 nan 0.000 0.485 352 T N -1.548 113.182 114.554 0.293 0.000 2.643 352 T HA -0.206 4.160 4.350 0.026 0.000 0.264 352 T C 1.871 176.610 174.700 0.065 0.000 1.045 352 T CA 1.702 63.908 62.100 0.177 0.000 1.155 352 T CB -0.514 68.483 68.868 0.214 0.000 0.863 352 T HN 0.299 nan 8.240 nan 0.000 0.420 353 H N 0.354 119.522 119.070 0.163 0.000 2.387 353 H HA -0.010 4.561 4.556 0.026 0.000 0.299 353 H C 2.490 177.855 175.328 0.062 0.000 1.090 353 H CA 1.146 57.251 56.048 0.094 0.000 1.332 353 H CB -0.564 29.235 29.762 0.061 0.000 1.386 353 H HN 0.168 nan 8.280 nan 0.000 0.516 354 V N 1.151 121.182 119.914 0.195 0.000 2.237 354 V HA -0.264 3.872 4.120 0.026 0.000 0.245 354 V C 2.859 179.000 176.094 0.078 0.000 1.046 354 V CA 1.781 64.164 62.300 0.139 0.000 1.007 354 V CB -1.083 30.869 31.823 0.215 0.000 0.638 354 V HN 0.471 nan 8.190 nan 0.000 0.445 355 A N -0.138 122.825 122.820 0.238 0.000 2.024 355 A HA -0.123 4.213 4.320 0.026 0.000 0.220 355 A C 2.364 179.960 177.584 0.020 0.000 1.164 355 A CA 1.983 54.144 52.037 0.206 0.000 0.643 355 A CB -0.749 18.488 19.000 0.396 0.000 0.806 355 A HN 0.625 nan 8.150 nan 0.000 0.451 356 A N -0.580 122.254 122.820 0.024 0.000 2.019 356 A HA 0.205 4.541 4.320 0.026 0.000 0.219 356 A C 2.112 179.667 177.584 -0.049 0.000 1.164 356 A CA 1.801 53.830 52.037 -0.014 0.000 0.644 356 A CB -0.542 18.449 19.000 -0.015 0.000 0.805 356 A HN 1.134 nan 8.150 nan 0.000 0.449 357 A N -1.232 121.539 122.820 -0.081 0.000 2.387 357 A HA 0.655 4.991 4.320 0.026 0.000 0.234 357 A C 1.037 178.482 177.584 -0.233 0.000 1.253 357 A CA 0.538 52.504 52.037 -0.118 0.000 0.894 357 A CB -0.513 18.443 19.000 -0.075 0.000 0.963 357 A HN 0.861 nan 8.150 nan 0.000 0.508 358 A N 1.917 124.531 122.820 -0.344 0.000 2.362 358 A HA 0.607 4.943 4.320 0.026 0.000 0.276 358 A C -2.507 174.884 177.584 -0.322 0.000 1.153 358 A CA -1.270 50.457 52.037 -0.517 0.000 0.813 358 A CB 0.088 18.631 19.000 -0.762 0.000 1.081 358 A HN 0.268 nan 8.150 nan 0.000 0.507 359 P HA 0.557 nan 4.420 nan 0.000 0.283 359 P C 0.753 177.767 177.300 -0.478 0.000 1.278 359 P CA 0.960 63.844 63.100 -0.360 0.000 0.834 359 P CB 1.132 32.603 31.700 -0.383 0.000 1.150 360 G N 1.122 109.558 108.800 -0.607 0.000 2.562 360 G HA2 -0.222 3.753 3.960 0.026 0.000 0.250 360 G HA3 -0.222 3.753 3.960 0.026 0.000 0.250 360 G C -0.991 173.831 174.900 -0.130 0.000 1.269 360 G CA -0.320 44.478 45.100 -0.503 0.000 0.919 360 G HN 0.635 nan 8.290 nan 0.000 0.574 361 K N 0.873 121.275 120.400 0.003 0.000 2.253 361 K HA 0.583 4.919 4.320 0.026 0.000 0.277 361 K C 0.579 177.231 176.600 0.085 0.000 1.053 361 K CA -0.096 56.220 56.287 0.048 0.000 0.892 361 K CB 0.948 33.491 32.500 0.072 0.000 1.102 361 K HN 0.669 nan 8.250 nan 0.000 0.469 362 I N -1.783 118.847 120.570 0.100 0.000 2.863 362 I HA 0.491 4.677 4.170 0.026 0.000 0.311 362 I C 0.169 176.352 176.117 0.110 0.000 1.026 362 I CA -0.868 60.536 61.300 0.175 0.000 1.077 362 I CB 1.955 40.143 38.000 0.313 0.000 1.262 362 I HN 0.276 nan 8.210 nan 0.000 0.461 363 T N 1.747 116.343 114.554 0.070 0.000 2.881 363 T HA 0.619 4.985 4.350 0.026 0.000 0.278 363 T C 0.113 174.815 174.700 0.002 0.000 0.982 363 T CA -0.295 61.817 62.100 0.020 0.000 0.989 363 T CB 0.939 69.788 68.868 -0.031 0.000 1.058 363 T HN 0.854 nan 8.240 nan 0.000 0.529 364 A N 3.161 125.979 122.820 -0.004 0.000 2.524 364 A HA 0.436 4.771 4.320 0.026 0.000 0.250 364 A C 0.571 178.097 177.584 -0.097 0.000 1.078 364 A CA -0.374 51.639 52.037 -0.040 0.000 0.761 364 A CB -0.774 18.183 19.000 -0.071 0.000 1.012 364 A HN 0.866 nan 8.150 nan 0.000 0.500 365 I N -0.064 120.443 120.570 -0.106 0.000 2.532 365 I HA 0.420 4.606 4.170 0.026 0.000 0.292 365 I C -0.590 175.397 176.117 -0.217 0.000 1.014 365 I CA -0.909 60.276 61.300 -0.192 0.000 1.340 365 I CB 0.698 38.586 38.000 -0.186 0.000 1.422 365 I HN 0.430 nan 8.210 nan 0.000 0.528 366 D N 3.105 123.357 120.400 -0.247 0.000 2.382 366 D HA 0.336 4.992 4.640 0.026 0.000 0.240 366 D C -0.046 176.148 176.300 -0.177 0.000 1.146 366 D CA 0.351 54.227 54.000 -0.207 0.000 0.897 366 D CB 1.161 41.917 40.800 -0.073 0.000 1.197 366 D HN 0.756 nan 8.370 nan 0.000 0.432 367 T N -0.114 114.476 114.554 0.060 0.000 3.012 367 T HA 0.241 4.607 4.350 0.026 0.000 0.330 367 T C -0.527 174.457 174.700 0.474 0.000 1.321 367 T CA -0.548 61.717 62.100 0.275 0.000 1.067 367 T CB 0.683 69.719 68.868 0.280 0.000 1.235 367 T HN 0.336 nan 8.240 nan 0.000 0.479 368 H N 2.327 121.671 119.070 0.457 0.000 2.586 368 H HA 0.290 4.862 4.556 0.026 0.000 0.273 368 H C 1.472 176.952 175.328 0.253 0.000 0.997 368 H CA 0.031 56.275 56.048 0.327 0.000 1.177 368 H CB 0.222 30.026 29.762 0.069 0.000 1.471 368 H HN 0.617 nan 8.280 nan 0.000 0.538 369 W N 2.094 123.424 121.300 0.050 0.000 2.290 369 W HA -0.335 4.341 4.660 0.026 0.000 0.318 369 W C 1.629 178.165 176.519 0.029 0.000 1.248 369 W CA 2.097 59.419 57.345 -0.039 0.000 1.263 369 W CB -0.222 29.306 29.460 0.113 0.000 1.147 369 W HN 0.380 nan 8.180 nan 0.000 0.494 370 I N -1.834 118.651 120.570 -0.142 0.000 2.315 370 I HA -0.296 3.889 4.170 0.026 0.000 0.251 370 I C 1.950 178.057 176.117 -0.017 0.000 1.125 370 I CA 2.108 63.181 61.300 -0.377 0.000 1.392 370 I CB -1.432 36.085 38.000 -0.804 0.000 1.065 370 I HN -0.045 nan 8.210 nan 0.000 0.424 371 W N 1.022 122.398 121.300 0.127 0.000 2.402 371 W HA -0.054 4.622 4.660 0.026 0.000 0.286 371 W C 2.316 178.794 176.519 -0.069 0.000 1.221 371 W CA 0.630 58.020 57.345 0.076 0.000 1.257 371 W CB -0.354 29.068 29.460 -0.063 0.000 1.120 371 W HN 0.181 nan 8.180 nan 0.000 0.551 372 Q N -0.267 119.501 119.800 -0.054 0.000 2.281 372 Q HA 0.056 4.412 4.340 0.026 0.000 0.215 372 Q C 0.844 176.540 176.000 -0.506 0.000 0.867 372 Q CA 0.262 55.960 55.803 -0.175 0.000 0.940 372 Q CB 0.057 28.718 28.738 -0.129 0.000 1.111 372 Q HN -0.007 nan 8.270 nan 0.000 0.513 373 E N -0.494 119.229 120.200 -0.795 0.000 2.390 373 E HA 0.247 4.613 4.350 0.026 0.000 0.261 373 E C 0.777 177.227 176.600 -0.250 0.000 1.076 373 E CA 0.856 56.746 56.400 -0.849 0.000 0.905 373 E CB 0.603 29.680 29.700 -1.038 0.000 0.984 373 E HN 0.288 nan 8.360 nan 0.000 0.427 374 G N 4.286 113.023 108.800 -0.105 0.000 2.812 374 G HA2 -0.344 3.632 3.960 0.026 0.000 0.219 374 G HA3 -0.344 3.632 3.960 0.026 0.000 0.219 374 G C 0.668 175.476 174.900 -0.153 0.000 1.275 374 G CA 0.591 45.613 45.100 -0.130 0.000 0.769 374 G HN 0.639 nan 8.290 nan 0.000 0.527 375 N N 1.129 119.713 118.700 -0.194 0.000 2.184 375 N HA 0.251 5.007 4.740 0.026 0.000 0.206 375 N C 0.447 175.990 175.510 0.053 0.000 1.151 375 N CA 0.470 53.469 53.050 -0.085 0.000 0.878 375 N CB 0.356 38.756 38.487 -0.144 0.000 1.014 375 N HN 0.668 nan 8.380 nan 0.000 0.512 376 Q N 0.337 120.208 119.800 0.118 0.000 2.389 376 Q HA 0.552 4.908 4.340 0.026 0.000 0.277 376 Q C -0.966 175.302 176.000 0.446 0.000 1.082 376 Q CA -0.896 55.086 55.803 0.300 0.000 0.810 376 Q CB 3.098 32.065 28.738 0.382 0.000 1.374 376 Q HN 0.380 nan 8.270 nan 0.000 0.422 377 R N 0.918 121.707 120.500 0.481 0.000 2.739 377 R HA 0.310 4.666 4.340 0.026 0.000 0.266 377 R C -1.292 175.170 176.300 0.269 0.000 1.044 377 R CA -0.660 55.738 56.100 0.496 0.000 0.885 377 R CB 0.247 30.788 30.300 0.401 0.000 1.260 377 R HN 0.661 nan 8.270 nan 0.000 0.477 378 L N 0.277 121.610 121.223 0.183 0.000 2.672 378 L HA 0.220 4.575 4.340 0.026 0.000 0.236 378 L C 0.700 177.580 176.870 0.016 0.000 1.092 378 L CA 0.345 55.182 54.840 -0.004 0.000 0.887 378 L CB 1.004 42.951 42.059 -0.187 0.000 1.168 378 L HN 0.887 nan 8.230 nan 0.000 0.502 379 T N -3.935 110.656 114.554 0.062 0.000 2.952 379 T HA 0.304 4.670 4.350 0.026 0.000 0.286 379 T C 0.833 175.584 174.700 0.084 0.000 1.024 379 T CA -0.742 61.387 62.100 0.048 0.000 1.029 379 T CB 2.100 70.981 68.868 0.022 0.000 1.094 379 T HN -0.072 nan 8.240 nan 0.000 0.515 380 K N 0.588 121.032 120.400 0.073 0.000 2.097 380 K HA 0.060 4.396 4.320 0.026 0.000 0.206 380 K C 0.996 177.664 176.600 0.113 0.000 1.049 380 K CA 1.756 58.093 56.287 0.084 0.000 0.933 380 K CB -0.168 32.372 32.500 0.067 0.000 0.717 380 K HN 0.902 nan 8.250 nan 0.000 0.442 381 E N 1.953 122.234 120.200 0.135 0.000 2.528 381 E HA 0.262 4.628 4.350 0.026 0.000 0.277 381 E C -2.858 173.881 176.600 0.232 0.000 0.980 381 E CA -1.902 54.601 56.400 0.172 0.000 0.796 381 E CB 0.845 30.634 29.700 0.149 0.000 1.427 381 E HN -0.064 nan 8.360 nan 0.000 0.394 382 P HA 0.307 nan 4.420 nan 0.000 0.269 382 P C -0.199 177.339 177.300 0.397 0.000 1.209 382 P CA -0.506 62.756 63.100 0.271 0.000 0.776 382 P CB 0.204 32.130 31.700 0.377 0.000 0.876 383 F N 1.417 121.403 119.950 0.061 0.000 2.553 383 F HA 0.098 4.640 4.527 0.026 0.000 0.356 383 F C 1.441 177.329 175.800 0.147 0.000 1.142 383 F CA 0.031 58.071 58.000 0.066 0.000 1.322 383 F CB -0.267 38.739 39.000 0.010 0.000 1.126 383 F HN 0.322 nan 8.300 nan 0.000 0.599 384 E N 2.546 122.917 120.200 0.286 0.000 2.244 384 E HA 0.483 4.849 4.350 0.026 0.000 0.266 384 E C -0.899 175.825 176.600 0.207 0.000 0.914 384 E CA -0.818 55.753 56.400 0.284 0.000 0.794 384 E CB 2.481 32.307 29.700 0.210 0.000 1.210 384 E HN 0.333 nan 8.360 nan 0.000 0.414 385 I N 2.360 123.074 120.570 0.240 0.000 2.312 385 I HA 0.252 4.438 4.170 0.026 0.000 0.291 385 I C -0.325 175.805 176.117 0.022 0.000 1.031 385 I CA -0.261 61.113 61.300 0.125 0.000 1.293 385 I CB 0.423 38.486 38.000 0.105 0.000 1.403 385 I HN 0.277 nan 8.210 nan 0.000 0.484 386 K N 3.999 124.365 120.400 -0.055 0.000 2.535 386 K HA 0.456 4.791 4.320 0.026 0.000 0.250 386 K C 0.307 176.822 176.600 -0.141 0.000 0.948 386 K CA -0.571 55.646 56.287 -0.117 0.000 0.796 386 K CB 2.098 34.553 32.500 -0.076 0.000 1.216 386 K HN 0.802 nan 8.250 nan 0.000 0.432 387 G N 1.464 110.138 108.800 -0.209 0.000 2.179 387 G HA2 -0.248 3.728 3.960 0.026 0.000 0.257 387 G HA3 -0.248 3.728 3.960 0.026 0.000 0.257 387 G C 0.736 175.539 174.900 -0.163 0.000 1.010 387 G CA 0.717 45.712 45.100 -0.175 0.000 0.736 387 G HN 1.274 nan 8.290 nan 0.000 0.513 388 G N -1.975 106.664 108.800 -0.268 0.000 2.153 388 G HA2 -0.163 3.813 3.960 0.026 0.000 0.252 388 G HA3 -0.163 3.813 3.960 0.026 0.000 0.252 388 G C 0.226 175.111 174.900 -0.025 0.000 0.994 388 G CA 0.823 45.813 45.100 -0.183 0.000 0.698 388 G HN 1.450 nan 8.290 nan 0.000 0.521 389 L N -0.463 120.732 121.223 -0.046 0.000 2.354 389 L HA 0.774 5.130 4.340 0.026 0.000 0.269 389 L C -0.040 176.835 176.870 0.009 0.000 1.005 389 L CA -1.422 53.414 54.840 -0.006 0.000 0.819 389 L CB 2.453 44.499 42.059 -0.021 0.000 1.311 389 L HN -0.086 nan 8.230 nan 0.000 0.423 390 V N 2.004 121.935 119.914 0.028 0.000 2.407 390 V HA 0.299 4.435 4.120 0.026 0.000 0.291 390 V C -0.304 175.768 176.094 -0.037 0.000 1.018 390 V CA -0.888 61.430 62.300 0.030 0.000 0.842 390 V CB 1.477 33.365 31.823 0.108 0.000 0.996 390 V HN 0.634 nan 8.190 nan 0.000 0.426 391 Q N 2.816 122.558 119.800 -0.098 0.000 2.352 391 Q HA 0.304 4.659 4.340 0.026 0.000 0.260 391 Q C -0.274 175.579 176.000 -0.246 0.000 0.976 391 Q CA -0.169 55.547 55.803 -0.146 0.000 0.881 391 Q CB 1.742 30.387 28.738 -0.155 0.000 1.235 391 Q HN 0.544 nan 8.270 nan 0.000 0.419 392 V N 5.329 125.125 119.914 -0.197 0.000 2.408 392 V HA 0.186 4.321 4.120 0.026 0.000 0.267 392 V C -1.875 174.090 176.094 -0.214 0.000 1.047 392 V CA -1.477 60.676 62.300 -0.245 0.000 0.937 392 V CB 0.659 32.383 31.823 -0.165 0.000 0.999 392 V HN 0.641 nan 8.190 nan 0.000 0.472 393 P HA 0.200 nan 4.420 nan 0.000 0.272 393 P C 0.469 177.764 177.300 -0.009 0.000 1.223 393 P CA -0.154 62.863 63.100 -0.139 0.000 0.784 393 P CB 1.079 32.711 31.700 -0.114 0.000 0.923 394 E N 0.469 120.660 120.200 -0.015 0.000 2.400 394 E HA -0.003 4.363 4.350 0.026 0.000 0.195 394 E C 0.108 176.717 176.600 0.016 0.000 1.012 394 E CA 0.139 56.543 56.400 0.006 0.000 0.875 394 E CB 0.152 29.846 29.700 -0.010 0.000 0.859 394 E HN 0.457 nan 8.360 nan 0.000 0.498 395 K N 2.138 122.549 120.400 0.018 0.000 2.518 395 K HA 0.011 4.347 4.320 0.026 0.000 0.276 395 K C -2.403 174.205 176.600 0.014 0.000 0.974 395 K CA -0.924 55.372 56.287 0.015 0.000 0.986 395 K CB -0.177 32.343 32.500 0.034 0.000 0.901 395 K HN -0.111 nan 8.250 nan 0.000 0.497 396 P HA 0.009 nan 4.420 nan 0.000 0.272 396 P C 0.409 177.663 177.300 -0.077 0.000 1.230 396 P CA 0.395 63.462 63.100 -0.054 0.000 0.788 396 P CB 0.740 32.394 31.700 -0.076 0.000 0.949 397 G N 0.707 109.436 108.800 -0.119 0.000 2.539 397 G HA2 -0.292 3.684 3.960 0.026 0.000 0.256 397 G HA3 -0.292 3.684 3.960 0.026 0.000 0.256 397 G C 0.743 175.510 174.900 -0.222 0.000 1.233 397 G CA 0.010 45.013 45.100 -0.161 0.000 0.936 397 G HN 0.471 nan 8.290 nan 0.000 0.571 398 L N 1.757 122.877 121.223 -0.173 0.000 2.291 398 L HA 0.271 4.627 4.340 0.026 0.000 0.214 398 L C 2.461 179.440 176.870 0.182 0.000 1.120 398 L CA 1.403 56.161 54.840 -0.137 0.000 0.799 398 L CB -0.626 41.385 42.059 -0.079 0.000 0.925 398 L HN 2.155 nan 8.230 nan 0.000 0.446 399 G N 0.718 109.603 108.800 0.141 0.000 2.160 399 G HA2 -0.231 3.745 3.960 0.026 0.000 0.244 399 G HA3 -0.231 3.745 3.960 0.026 0.000 0.244 399 G C 0.071 175.151 174.900 0.300 0.000 1.022 399 G CA 0.304 45.555 45.100 0.252 0.000 0.741 399 G HN 0.330 nan 8.290 nan 0.000 0.508 400 V N -3.678 116.322 119.914 0.143 0.000 3.001 400 V HA 0.945 5.081 4.120 0.026 0.000 0.314 400 V C -0.452 175.666 176.094 0.040 0.000 1.099 400 V CA -1.331 61.020 62.300 0.085 0.000 0.989 400 V CB 2.187 33.986 31.823 -0.039 0.000 1.040 400 V HN 0.256 nan 8.190 nan 0.000 0.434 401 E N 3.162 123.386 120.200 0.040 0.000 2.235 401 E HA 0.432 4.798 4.350 0.026 0.000 0.252 401 E C -0.758 175.849 176.600 0.013 0.000 0.886 401 E CA -0.655 55.759 56.400 0.024 0.000 0.767 401 E CB 2.279 32.000 29.700 0.034 0.000 1.205 401 E HN 0.818 nan 8.360 nan 0.000 0.421 402 I N 2.494 123.060 120.570 -0.006 0.000 2.752 402 I HA -0.087 4.099 4.170 0.026 0.000 0.289 402 I C -0.033 176.079 176.117 -0.008 0.000 1.197 402 I CA 0.631 61.920 61.300 -0.018 0.000 1.432 402 I CB 0.355 38.334 38.000 -0.034 0.000 1.359 402 I HN 0.432 nan 8.210 nan 0.000 0.571 403 D N 8.179 128.574 120.400 -0.007 0.000 2.443 403 D HA 0.089 4.745 4.640 0.026 0.000 0.221 403 D C 0.837 177.127 176.300 -0.017 0.000 1.097 403 D CA -0.420 53.581 54.000 0.002 0.000 0.865 403 D CB 1.014 41.827 40.800 0.022 0.000 1.034 403 D HN 0.535 nan 8.370 nan 0.000 0.511 404 M N 2.304 121.892 119.600 -0.019 0.000 2.358 404 M HA -0.115 4.381 4.480 0.026 0.000 0.264 404 M C 1.402 177.688 176.300 -0.023 0.000 1.064 404 M CA 0.984 56.265 55.300 -0.032 0.000 1.093 404 M CB -0.770 31.811 32.600 -0.032 0.000 1.401 404 M HN 0.402 nan 8.290 nan 0.000 0.440 405 D N -0.013 120.383 120.400 -0.006 0.000 2.078 405 D HA -0.168 4.488 4.640 0.026 0.000 0.193 405 D C 2.003 178.306 176.300 0.006 0.000 0.990 405 D CA 1.302 55.305 54.000 0.005 0.000 0.827 405 D CB 0.186 40.995 40.800 0.016 0.000 0.975 405 D HN 0.200 nan 8.370 nan 0.000 0.451 406 Q N 0.117 119.921 119.800 0.006 0.000 2.061 406 Q HA -0.119 4.237 4.340 0.026 0.000 0.204 406 Q C 2.553 178.528 176.000 -0.041 0.000 0.984 406 Q CA 0.866 56.671 55.803 0.004 0.000 0.846 406 Q CB -0.734 28.012 28.738 0.014 0.000 0.902 406 Q HN 0.301 nan 8.270 nan 0.000 0.421 407 V N 1.132 121.004 119.914 -0.069 0.000 2.287 407 V HA -0.287 3.849 4.120 0.026 0.000 0.248 407 V C 2.366 178.431 176.094 -0.048 0.000 1.053 407 V CA 1.713 63.949 62.300 -0.107 0.000 1.027 407 V CB -0.500 31.256 31.823 -0.112 0.000 0.646 407 V HN 0.337 nan 8.190 nan 0.000 0.447 408 M N 0.096 119.685 119.600 -0.019 0.000 2.175 408 M HA -0.115 4.381 4.480 0.026 0.000 0.264 408 M C 2.488 178.835 176.300 0.078 0.000 1.063 408 M CA 2.302 57.626 55.300 0.040 0.000 1.119 408 M CB -1.480 31.130 32.600 0.017 0.000 1.377 408 M HN 0.513 nan 8.290 nan 0.000 0.415 409 K N 0.543 120.965 120.400 0.038 0.000 2.026 409 K HA 0.076 4.412 4.320 0.026 0.000 0.208 409 K C 2.211 178.833 176.600 0.036 0.000 1.048 409 K CA 1.839 58.151 56.287 0.042 0.000 0.929 409 K CB -1.514 31.013 32.500 0.045 0.000 0.713 409 K HN 0.475 nan 8.250 nan 0.000 0.439 410 A N 0.154 122.978 122.820 0.007 0.000 2.015 410 A HA -0.168 4.168 4.320 0.026 0.000 0.219 410 A C 2.203 179.790 177.584 0.006 0.000 1.163 410 A CA 1.724 53.746 52.037 -0.025 0.000 0.646 410 A CB -0.704 18.194 19.000 -0.170 0.000 0.806 410 A HN 0.804 nan 8.150 nan 0.000 0.448 411 H N -0.285 118.742 119.070 -0.071 0.000 2.293 411 H HA -0.122 4.450 4.556 0.026 0.000 0.300 411 H C 1.740 177.085 175.328 0.030 0.000 1.082 411 H CA 1.676 57.697 56.048 -0.044 0.000 1.308 411 H CB 0.062 29.785 29.762 -0.066 0.000 1.375 411 H HN 0.388 nan 8.280 nan 0.000 0.495 412 E N 0.857 120.968 120.200 -0.148 0.000 2.118 412 E HA -0.163 4.202 4.350 0.026 0.000 0.195 412 E C 2.456 178.958 176.600 -0.164 0.000 0.992 412 E CA 0.582 56.867 56.400 -0.190 0.000 0.804 412 E CB -0.505 29.160 29.700 -0.058 0.000 0.741 412 E HN 0.415 nan 8.360 nan 0.000 0.458 413 L N 0.030 121.196 121.223 -0.095 0.000 2.083 413 L HA -0.189 4.166 4.340 0.026 0.000 0.209 413 L C 2.364 179.146 176.870 -0.146 0.000 1.083 413 L CA 1.471 56.250 54.840 -0.102 0.000 0.752 413 L CB -0.521 41.469 42.059 -0.115 0.000 0.899 413 L HN 0.100 nan 8.230 nan 0.000 0.433 414 Y N -0.384 119.761 120.300 -0.259 0.000 2.070 414 Y HA -0.324 4.241 4.550 0.026 0.000 0.280 414 Y C 2.624 178.382 175.900 -0.238 0.000 1.148 414 Y CA 2.054 60.009 58.100 -0.242 0.000 1.125 414 Y CB -0.130 38.204 38.460 -0.210 0.000 0.975 414 Y HN 0.233 nan 8.280 nan 0.000 0.492 415 Q N 0.789 120.468 119.800 -0.202 0.000 2.061 415 Q HA -0.244 4.112 4.340 0.026 0.000 0.204 415 Q C 2.267 178.097 176.000 -0.284 0.000 0.984 415 Q CA 1.982 57.636 55.803 -0.249 0.000 0.846 415 Q CB -0.610 27.964 28.738 -0.273 0.000 0.902 415 Q HN 0.533 nan 8.270 nan 0.000 0.421 416 K N -0.065 120.159 120.400 -0.292 0.000 2.103 416 K HA -0.175 4.161 4.320 0.026 0.000 0.207 416 K C 1.484 177.753 176.600 -0.553 0.000 1.048 416 K CA 1.204 57.261 56.287 -0.383 0.000 0.930 416 K CB -0.010 32.249 32.500 -0.402 0.000 0.716 416 K HN 0.333 nan 8.250 nan 0.000 0.444 417 H N -1.258 117.586 119.070 -0.377 0.000 2.539 417 H HA 0.081 4.653 4.556 0.026 0.000 0.269 417 H C 1.175 176.310 175.328 -0.322 0.000 0.980 417 H CA 0.799 56.621 56.048 -0.377 0.000 1.152 417 H CB 0.776 30.197 29.762 -0.567 0.000 1.407 417 H HN 0.579 nan 8.280 nan 0.000 0.564 418 G N 1.529 110.150 108.800 -0.298 0.000 2.196 418 G HA2 -0.316 3.660 3.960 0.026 0.000 0.268 418 G HA3 -0.316 3.660 3.960 0.026 0.000 0.268 418 G C 0.573 175.279 174.900 -0.324 0.000 0.975 418 G CA 0.429 45.368 45.100 -0.268 0.000 0.648 418 G HN 0.301 nan 8.290 nan 0.000 0.538 419 L N -0.765 120.198 121.223 -0.433 0.000 2.517 419 L HA 0.356 4.712 4.340 0.026 0.000 0.294 419 L C 1.665 178.271 176.870 -0.440 0.000 1.264 419 L CA 1.224 55.817 54.840 -0.411 0.000 0.839 419 L CB 0.168 41.987 42.059 -0.399 0.000 1.098 419 L HN 0.364 nan 8.230 nan 0.000 0.525 420 G N 0.292 108.998 108.800 -0.157 0.000 3.064 420 G HA2 0.536 4.512 3.960 0.026 0.000 0.151 420 G HA3 0.536 4.512 3.960 0.026 0.000 0.151 420 G C -1.092 173.846 174.900 0.063 0.000 1.489 420 G CA 0.535 45.633 45.100 -0.004 0.000 1.066 420 G HN 0.805 nan 8.290 nan 0.000 0.740 421 A N 0.156 122.996 122.820 0.033 0.000 2.365 421 A HA 0.775 5.111 4.320 0.026 0.000 0.318 421 A C 0.169 177.762 177.584 0.016 0.000 1.091 421 A CA -0.497 51.560 52.037 0.034 0.000 0.763 421 A CB 1.253 20.273 19.000 0.033 0.000 1.248 421 A HN 0.646 nan 8.150 nan 0.000 0.442 422 R N 0.931 121.435 120.500 0.008 0.000 2.619 422 R HA 0.052 4.408 4.340 0.026 0.000 0.268 422 R C -1.180 175.110 176.300 -0.017 0.000 0.990 422 R CA 0.834 56.924 56.100 -0.017 0.000 1.092 422 R CB 0.277 30.543 30.300 -0.057 0.000 0.935 422 R HN 0.639 nan 8.270 nan 0.000 0.415 423 D N 2.739 123.131 120.400 -0.014 0.000 2.714 423 D HA 0.123 4.779 4.640 0.026 0.000 0.264 423 D C -0.739 175.571 176.300 0.018 0.000 1.231 423 D CA -0.428 53.577 54.000 0.009 0.000 0.802 423 D CB 0.642 41.456 40.800 0.022 0.000 1.319 423 D HN 0.499 nan 8.370 nan 0.000 0.528 424 D N 0.691 121.097 120.400 0.009 0.000 2.350 424 D HA -0.008 4.648 4.640 0.026 0.000 0.216 424 D C 1.866 178.170 176.300 0.006 0.000 0.968 424 D CA 0.641 54.648 54.000 0.012 0.000 0.894 424 D CB 0.333 41.145 40.800 0.021 0.000 0.909 424 D HN 0.473 nan 8.370 nan 0.000 0.520 425 A N 0.187 123.072 122.820 0.109 0.000 1.970 425 A HA -0.095 4.241 4.320 0.026 0.000 0.216 425 A C 2.035 179.672 177.584 0.088 0.000 1.170 425 A CA 0.597 52.761 52.037 0.212 0.000 0.645 425 A CB -0.221 19.015 19.000 0.394 0.000 0.816 425 A HN 0.043 nan 8.150 nan 0.000 0.447 426 M N -0.086 119.549 119.600 0.060 0.000 2.352 426 M HA -0.203 4.293 4.480 0.026 0.000 0.260 426 M C 2.303 178.618 176.300 0.024 0.000 1.068 426 M CA 1.958 57.278 55.300 0.034 0.000 1.082 426 M CB -1.932 30.704 32.600 0.060 0.000 1.262 426 M HN 0.445 nan 8.290 nan 0.000 0.444 427 G N -0.196 108.652 108.800 0.080 0.000 2.469 427 G HA2 -0.245 3.731 3.960 0.026 0.000 0.220 427 G HA3 -0.245 3.731 3.960 0.026 0.000 0.220 427 G C 1.424 176.353 174.900 0.050 0.000 1.136 427 G CA 1.023 46.222 45.100 0.165 0.000 0.759 427 G HN 0.371 nan 8.290 nan 0.000 0.562 428 M N 0.409 119.916 119.600 -0.155 0.000 2.267 428 M HA -0.049 4.447 4.480 0.026 0.000 0.263 428 M C 2.532 178.748 176.300 -0.139 0.000 1.063 428 M CA 0.788 55.892 55.300 -0.328 0.000 1.090 428 M CB -0.929 31.123 32.600 -0.913 0.000 1.392 428 M HN 0.242 nan 8.290 nan 0.000 0.422 429 Q N -0.599 119.132 119.800 -0.115 0.000 2.124 429 Q HA -0.153 4.203 4.340 0.026 0.000 0.202 429 Q C 1.945 177.824 176.000 -0.200 0.000 0.977 429 Q CA 1.657 57.361 55.803 -0.165 0.000 0.850 429 Q CB -0.614 27.986 28.738 -0.230 0.000 0.901 429 Q HN 0.617 nan 8.270 nan 0.000 0.429 430 Y N 0.129 120.440 120.300 0.018 0.000 2.352 430 Y HA -0.122 4.444 4.550 0.026 0.000 0.292 430 Y C 2.185 178.089 175.900 0.006 0.000 1.136 430 Y CA 0.573 58.684 58.100 0.018 0.000 1.227 430 Y CB 0.005 38.480 38.460 0.026 0.000 0.991 430 Y HN 0.025 nan 8.280 nan 0.000 0.545 431 L N -1.051 120.229 121.223 0.095 0.000 2.253 431 L HA 0.138 4.494 4.340 0.026 0.000 0.205 431 L C 0.191 177.081 176.870 0.033 0.000 1.078 431 L CA 0.668 55.530 54.840 0.037 0.000 0.805 431 L CB 0.272 42.316 42.059 -0.026 0.000 0.963 431 L HN 0.007 nan 8.230 nan 0.000 0.459 432 I N 0.874 121.466 120.570 0.036 0.000 2.603 432 I HA 0.242 4.428 4.170 0.026 0.000 0.276 432 I C -2.548 173.649 176.117 0.134 0.000 1.133 432 I CA -1.717 59.646 61.300 0.106 0.000 1.070 432 I CB 1.791 39.905 38.000 0.191 0.000 1.215 432 I HN -0.215 nan 8.210 nan 0.000 0.487 433 P HA 0.085 nan 4.420 nan 0.000 0.266 433 P C 0.800 178.154 177.300 0.090 0.000 1.195 433 P CA 0.683 63.817 63.100 0.056 0.000 0.768 433 P CB 0.640 32.356 31.700 0.027 0.000 0.838 434 G N 1.133 109.984 108.800 0.086 0.000 2.289 434 G HA2 -0.226 3.750 3.960 0.026 0.000 0.280 434 G HA3 -0.226 3.750 3.960 0.026 0.000 0.280 434 G C -0.601 174.372 174.900 0.123 0.000 1.089 434 G CA -0.461 44.685 45.100 0.078 0.000 0.939 434 G HN 0.552 nan 8.290 nan 0.000 0.499 435 W N 0.788 122.087 121.300 -0.001 0.000 2.390 435 W HA 0.689 5.364 4.660 0.026 0.000 0.312 435 W C 0.323 176.866 176.519 0.039 0.000 1.123 435 W CA -0.043 57.314 57.345 0.020 0.000 1.202 435 W CB 1.766 31.242 29.460 0.026 0.000 1.251 435 W HN 0.430 nan 8.180 nan 0.000 0.511 436 T N 6.225 120.372 114.554 -0.677 0.000 2.909 436 T HA 0.362 4.727 4.350 0.026 0.000 0.299 436 T C -1.029 172.944 174.700 -1.211 0.000 1.073 436 T CA -0.776 60.946 62.100 -0.631 0.000 0.999 436 T CB 0.412 69.115 68.868 -0.274 0.000 1.098 436 T HN 0.323 nan 8.240 nan 0.000 0.477 437 F N 3.357 122.787 119.950 -0.866 0.000 2.602 437 F HA 0.367 4.909 4.527 0.025 0.000 0.367 437 F C 0.326 175.897 175.800 -0.382 0.000 1.126 437 F CA 0.250 57.888 58.000 -0.604 0.000 1.321 437 F CB 0.520 39.442 39.000 -0.130 0.000 1.094 437 F HN 0.508 nan 8.300 nan 0.000 0.594 438 D N 5.076 124.852 120.400 -1.040 0.000 2.358 438 D HA 0.074 4.729 4.640 0.026 0.000 0.253 438 D C 0.410 176.121 176.300 -0.983 0.000 1.288 438 D CA -0.485 53.023 54.000 -0.820 0.000 0.950 438 D CB 0.399 40.944 40.800 -0.424 0.000 1.197 438 D HN 0.753 nan 8.370 nan 0.000 0.550 439 N N 1.960 120.039 118.700 -1.035 0.000 2.588 439 N HA -0.137 4.619 4.740 0.026 0.000 0.190 439 N C 0.444 175.823 175.510 -0.217 0.000 1.094 439 N CA 0.626 53.367 53.050 -0.514 0.000 0.921 439 N CB 0.301 38.717 38.487 -0.118 0.000 0.959 439 N HN 0.042 nan 8.380 nan 0.000 0.448 440 K N -0.020 120.259 120.400 -0.201 0.000 2.592 440 K HA 0.225 4.560 4.320 0.026 0.000 0.203 440 K C -0.549 176.031 176.600 -0.033 0.000 1.070 440 K CA -0.162 56.080 56.287 -0.074 0.000 1.062 440 K CB 1.017 33.496 32.500 -0.035 0.000 0.814 440 K HN 0.161 nan 8.250 nan 0.000 0.502 441 R N 1.763 122.223 120.500 -0.066 0.000 2.512 441 R HA 0.234 4.590 4.340 0.026 0.000 0.291 441 R C -2.961 173.367 176.300 0.046 0.000 1.097 441 R CA -1.633 54.466 56.100 -0.001 0.000 0.940 441 R CB 1.940 32.218 30.300 -0.037 0.000 1.198 441 R HN -0.170 nan 8.270 nan 0.000 0.429 442 P HA -0.083 nan 4.420 nan 0.000 0.260 442 P C 1.200 178.608 177.300 0.180 0.000 1.172 442 P CA -0.105 63.085 63.100 0.150 0.000 0.760 442 P CB 0.276 32.072 31.700 0.159 0.000 0.773 443 C N 3.215 122.667 119.300 0.254 0.000 2.391 443 C HA -0.192 4.283 4.460 0.026 0.000 0.276 443 C C 2.047 177.229 174.990 0.319 0.000 1.217 443 C CA 0.983 60.251 59.018 0.417 0.000 1.766 443 C CB -1.699 26.241 27.740 0.334 0.000 2.046 443 C HN 0.417 nan 8.230 nan 0.000 0.475 444 M N 1.062 120.742 119.600 0.132 0.000 2.659 444 M HA 0.212 4.708 4.480 0.026 0.000 0.243 444 M C 0.521 176.875 176.300 0.090 0.000 1.111 444 M CA 0.410 55.754 55.300 0.073 0.000 1.070 444 M CB -0.778 31.805 32.600 -0.028 0.000 1.525 444 M HN 0.273 nan 8.290 nan 0.000 0.517 445 V N 2.950 122.934 119.914 0.117 0.000 2.320 445 V HA 0.311 4.446 4.120 0.026 0.000 0.265 445 V C 0.325 176.468 176.094 0.082 0.000 1.048 445 V CA -0.304 62.043 62.300 0.077 0.000 0.865 445 V CB 0.368 32.225 31.823 0.056 0.000 1.043 445 V HN 0.278 nan 8.190 nan 0.000 0.474 446 R N 0.000 120.543 120.500 0.071 0.000 2.786 446 R HA 0.000 4.356 4.340 0.026 0.000 0.208 446 R CA 0.000 56.133 56.100 0.055 0.000 0.921 446 R CB 0.000 30.362 30.300 0.103 0.000 0.687 446 R HN 0.000 nan 8.270 nan 0.000 0.535