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 2x5i_1_A DATA FIRST_RESID 11 DATA SEQUENCE IARVADTVAS GPSNSTSIPA LTAVETGHTS QVEPSDTMQT RHVKNYHSRS DATA SEQUENCE ESTVENFLSR SACVYIEEYY TKDQDNVNRY MSWTINARRM VQLRRKFELF DATA SEQUENCE TYMRFDMEIT FVITSRQLPG TSIAQDMPPL THQIMYIPPG GPVPNSVTDF DATA SEQUENCE AWQTSTNPSI FWTEGNAPPR MSIPFISIGN AYSNFYDGWS HFSQNGVYGY DATA SEQUENCE NALNNMGKLY ARHVNKDTPY QMSSTIRVYF KPKHIRVWVP RPPRLSPYIK DATA SEQUENCE SSNVNFNPTN LTDERSSITY VPDTIRP 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 11 I HA 0.000 nan 4.170 nan 0.000 0.288 11 I C 0.000 176.135 176.117 0.031 0.000 1.063 11 I CA 0.000 61.319 61.300 0.031 0.000 1.566 11 I CB 0.000 38.014 38.000 0.023 0.000 1.214 12 A N 2.270 125.111 122.820 0.034 0.000 2.507 12 A HA 0.486 4.806 4.320 0.000 0.000 0.270 12 A C 0.996 178.606 177.584 0.043 0.000 1.318 12 A CA -0.181 51.876 52.037 0.032 0.000 0.924 12 A CB -0.573 18.444 19.000 0.029 0.000 1.061 12 A HN 0.345 nan 8.150 nan 0.000 0.516 13 R N -0.364 120.168 120.500 0.052 0.000 2.873 13 R HA 0.241 4.581 4.340 0.000 0.000 0.267 13 R C -0.387 175.940 176.300 0.045 0.000 1.009 13 R CA 0.378 56.517 56.100 0.065 0.000 1.152 13 R CB 0.340 30.684 30.300 0.073 0.000 1.047 13 R HN 0.137 nan 8.270 nan 0.000 0.470 14 V N 2.175 122.113 119.914 0.041 0.000 2.837 14 V HA 0.439 4.559 4.120 0.000 0.000 0.310 14 V C 0.170 176.252 176.094 -0.020 0.000 1.059 14 V CA -0.550 61.760 62.300 0.016 0.000 1.004 14 V CB 1.437 33.277 31.823 0.030 0.000 1.045 14 V HN 0.997 nan 8.190 nan 0.000 0.465 15 A N 2.004 124.811 122.820 -0.021 0.000 2.462 15 A HA 0.332 4.652 4.320 0.000 0.000 0.243 15 A C -0.133 177.413 177.584 -0.064 0.000 1.076 15 A CA -0.175 51.844 52.037 -0.030 0.000 0.773 15 A CB -0.274 18.716 19.000 -0.017 0.000 1.010 15 A HN 0.890 nan 8.150 nan 0.000 0.493 16 D N 0.297 120.659 120.400 -0.063 0.000 2.348 16 D HA 0.480 5.120 4.640 0.000 0.000 0.249 16 D C 0.403 176.670 176.300 -0.054 0.000 1.110 16 D CA 0.467 54.409 54.000 -0.096 0.000 0.967 16 D CB 0.858 41.617 40.800 -0.069 0.000 1.139 16 D HN 0.580 nan 8.370 nan 0.000 0.466 17 T N -1.886 112.625 114.554 -0.072 0.000 2.770 17 T HA 0.460 4.810 4.350 0.000 0.000 0.297 17 T C 0.013 174.741 174.700 0.048 0.000 0.997 17 T CA -0.920 61.164 62.100 -0.027 0.000 0.949 17 T CB 0.215 69.049 68.868 -0.055 0.000 0.941 17 T HN 0.047 nan 8.240 nan 0.000 0.457 18 V N 3.121 123.070 119.914 0.059 0.000 2.740 18 V HA 0.419 4.539 4.120 0.000 0.000 0.303 18 V C 1.214 177.344 176.094 0.060 0.000 1.054 18 V CA -0.583 61.764 62.300 0.078 0.000 1.106 18 V CB 0.186 32.026 31.823 0.028 0.000 0.957 18 V HN 1.161 nan 8.190 nan 0.000 0.486 19 A N 4.159 127.018 122.820 0.066 0.000 2.451 19 A HA 0.488 4.808 4.320 0.000 0.000 0.266 19 A C 0.414 178.007 177.584 0.016 0.000 1.119 19 A CA 0.211 52.274 52.037 0.044 0.000 0.786 19 A CB 0.249 19.276 19.000 0.046 0.000 1.061 19 A HN 0.838 nan 8.150 nan 0.000 0.503 20 S N 1.689 117.396 115.700 0.011 0.000 2.537 20 S HA 0.804 5.274 4.470 0.000 0.000 0.301 20 S C 0.397 174.998 174.600 0.002 0.000 1.092 20 S CA 0.101 58.303 58.200 0.004 0.000 1.048 20 S CB 1.335 64.537 63.200 0.003 0.000 1.053 20 S HN 1.297 nan 8.310 nan 0.000 0.501 21 G N 2.341 111.141 108.800 -0.000 0.000 3.107 21 G HA2 0.686 4.646 3.960 0.000 0.000 0.232 21 G HA3 0.686 4.646 3.960 0.000 0.000 0.232 21 G C -2.939 171.960 174.900 -0.001 0.000 1.339 21 G CA -1.511 43.589 45.100 -0.001 0.000 1.033 21 G HN 0.583 nan 8.290 nan 0.000 0.567 22 P HA 0.313 nan 4.420 nan 0.000 0.270 22 P C -0.391 176.908 177.300 -0.002 0.000 1.227 22 P CA 0.107 63.206 63.100 -0.002 0.000 0.788 22 P CB 1.031 32.730 31.700 -0.002 0.000 0.926 23 S N 1.050 116.749 115.700 -0.002 0.000 2.570 23 S HA 0.610 5.080 4.470 0.000 0.000 0.270 23 S C -1.547 173.051 174.600 -0.002 0.000 1.149 23 S CA -0.507 57.691 58.200 -0.002 0.000 0.837 23 S CB 0.708 63.906 63.200 -0.002 0.000 1.124 23 S HN 0.538 nan 8.310 nan 0.000 0.465 24 N N 1.661 120.359 118.700 -0.003 0.000 3.409 24 N HA 0.183 4.923 4.740 0.000 0.000 0.169 24 N C -1.211 174.297 175.510 -0.003 0.000 1.443 24 N CA 0.337 53.386 53.050 -0.003 0.000 0.933 24 N CB 0.565 39.050 38.487 -0.002 0.000 1.669 24 N HN 0.762 nan 8.380 nan 0.000 0.640 25 S N -0.962 114.736 115.700 -0.003 0.000 2.840 25 S HA 0.482 4.952 4.470 0.000 0.000 0.307 25 S C 0.913 175.511 174.600 -0.004 0.000 1.180 25 S CA -0.112 58.086 58.200 -0.004 0.000 0.846 25 S CB 0.939 64.136 63.200 -0.004 0.000 1.233 25 S HN 0.147 nan 8.310 nan 0.000 0.548 26 T N -1.101 113.451 114.554 -0.004 0.000 3.169 26 T HA 0.258 4.608 4.350 0.000 0.000 0.250 26 T C 0.299 174.995 174.700 -0.006 0.000 1.111 26 T CA -0.197 61.900 62.100 -0.005 0.000 1.010 26 T CB -0.605 68.260 68.868 -0.005 0.000 0.984 26 T HN 0.400 nan 8.240 nan 0.000 0.537 27 S N 2.728 118.425 115.700 -0.006 0.000 2.488 27 S HA 0.412 4.882 4.470 0.000 0.000 0.278 27 S C 0.558 175.154 174.600 -0.006 0.000 1.259 27 S CA -0.743 57.453 58.200 -0.006 0.000 1.061 27 S CB -0.119 63.078 63.200 -0.005 0.000 0.910 27 S HN 0.653 nan 8.310 nan 0.000 0.491 28 I N 1.523 122.088 120.570 -0.008 0.000 2.778 28 I HA 0.359 4.529 4.170 0.000 0.000 0.285 28 I C -2.002 174.110 176.117 -0.008 0.000 1.236 28 I CA -2.117 59.179 61.300 -0.008 0.000 1.089 28 I CB 1.048 39.043 38.000 -0.009 0.000 1.601 28 I HN 0.364 nan 8.210 nan 0.000 0.573 29 P HA -0.013 nan 4.420 nan 0.000 0.222 29 P C 1.423 178.724 177.300 0.002 0.000 1.153 29 P CA 1.129 64.228 63.100 -0.002 0.000 0.798 29 P CB 0.607 32.308 31.700 0.002 0.000 0.796 30 A N -0.021 122.800 122.820 0.001 0.000 1.970 30 A HA 0.076 4.396 4.320 0.000 0.000 0.216 30 A C 1.497 179.083 177.584 0.002 0.000 1.170 30 A CA 0.403 52.442 52.037 0.003 0.000 0.645 30 A CB -0.875 18.126 19.000 0.002 0.000 0.816 30 A HN 0.152 nan 8.150 nan 0.000 0.447 31 L N -0.102 121.119 121.223 -0.002 0.000 2.326 31 L HA 0.489 4.829 4.340 0.000 0.000 0.278 31 L C 0.515 177.379 176.870 -0.009 0.000 1.092 31 L CA -0.158 54.679 54.840 -0.004 0.000 0.810 31 L CB 1.473 43.528 42.059 -0.007 0.000 1.153 31 L HN 0.328 nan 8.230 nan 0.000 0.439 32 T N 1.435 115.985 114.554 -0.007 0.000 2.647 32 T HA 0.750 5.100 4.350 0.000 0.000 0.302 32 T C -2.046 172.650 174.700 -0.008 0.000 1.389 32 T CA 0.026 62.117 62.100 -0.015 0.000 1.037 32 T CB 1.590 70.455 68.868 -0.005 0.000 1.755 32 T HN 0.647 nan 8.240 nan 0.000 0.467 33 A N 1.419 124.235 122.820 -0.006 0.000 2.611 33 A HA 0.563 4.883 4.320 0.000 0.000 0.282 33 A C 0.930 178.527 177.584 0.022 0.000 1.114 33 A CA 0.084 52.123 52.037 0.004 0.000 0.800 33 A CB 0.489 19.485 19.000 -0.005 0.000 1.325 33 A HN 1.522 nan 8.150 nan 0.000 0.411 34 V N 0.418 120.350 119.914 0.030 0.000 2.867 34 V HA -0.141 3.979 4.120 0.000 0.000 0.260 34 V C 1.542 177.658 176.094 0.037 0.000 1.099 34 V CA 2.390 64.716 62.300 0.042 0.000 1.122 34 V CB -0.899 30.942 31.823 0.031 0.000 0.708 34 V HN 0.748 nan 8.190 nan 0.000 0.490 35 E N 2.056 122.272 120.200 0.026 0.000 2.209 35 E HA -0.164 4.186 4.350 0.000 0.000 0.196 35 E C 2.340 178.957 176.600 0.029 0.000 0.993 35 E CA 1.962 58.376 56.400 0.022 0.000 0.819 35 E CB -0.776 28.933 29.700 0.014 0.000 0.745 35 E HN 0.945 nan 8.360 nan 0.000 0.477 36 T N -3.375 111.201 114.554 0.037 0.000 3.035 36 T HA 0.060 4.410 4.350 0.000 0.000 0.268 36 T C 1.712 176.454 174.700 0.071 0.000 1.109 36 T CA 0.638 62.767 62.100 0.048 0.000 1.119 36 T CB -0.159 68.736 68.868 0.045 0.000 0.900 36 T HN 0.304 nan 8.240 nan 0.000 0.503 37 G N 1.084 109.926 108.800 0.070 0.000 2.143 37 G HA2 -0.260 3.700 3.960 0.000 0.000 0.249 37 G HA3 -0.260 3.700 3.960 0.000 0.000 0.249 37 G C -0.086 174.862 174.900 0.080 0.000 0.981 37 G CA 0.239 45.374 45.100 0.059 0.000 0.665 37 G HN 0.930 nan 8.290 nan 0.000 0.528 38 H N 1.016 120.090 119.070 0.006 0.000 2.488 38 H HA 0.576 5.132 4.556 0.000 0.000 0.322 38 H C -0.297 175.034 175.328 0.004 0.000 1.078 38 H CA 0.449 56.501 56.048 0.006 0.000 1.260 38 H CB 0.949 30.714 29.762 0.006 0.000 1.425 38 H HN 0.035 nan 8.280 nan 0.000 0.471 39 T N 4.286 118.685 114.554 -0.259 0.000 2.761 39 T HA 0.011 4.361 4.350 0.000 0.000 0.296 39 T C 0.447 175.122 174.700 -0.042 0.000 0.934 39 T CA -0.171 61.863 62.100 -0.110 0.000 1.091 39 T CB 0.258 69.047 68.868 -0.133 0.000 0.896 39 T HN 0.633 nan 8.240 nan 0.000 0.515 40 S N 3.154 118.932 115.700 0.129 0.000 2.593 40 S HA -0.061 4.409 4.470 0.000 0.000 0.300 40 S C 0.902 175.561 174.600 0.098 0.000 1.267 40 S CA -0.138 58.159 58.200 0.162 0.000 1.065 40 S CB 0.233 63.485 63.200 0.088 0.000 0.807 40 S HN 0.539 nan 8.310 nan 0.000 0.499 41 Q N 3.511 123.395 119.800 0.140 0.000 2.237 41 Q HA 0.242 4.582 4.340 0.000 0.000 0.252 41 Q C -0.204 175.826 176.000 0.050 0.000 0.877 41 Q CA -0.129 55.720 55.803 0.076 0.000 1.011 41 Q CB 0.203 28.999 28.738 0.097 0.000 1.118 41 Q HN 0.511 nan 8.270 nan 0.000 0.458 42 V N 1.820 121.759 119.914 0.042 0.000 2.953 42 V HA 0.180 4.300 4.120 0.000 0.000 0.304 42 V C 0.561 176.664 176.094 0.015 0.000 1.073 42 V CA -0.144 62.171 62.300 0.025 0.000 1.064 42 V CB 1.279 33.115 31.823 0.022 0.000 1.047 42 V HN 0.380 nan 8.190 nan 0.000 0.478 43 E N 3.749 123.954 120.200 0.009 0.000 2.416 43 E HA 0.455 4.805 4.350 0.000 0.000 0.273 43 E C -2.359 174.242 176.600 0.000 0.000 0.935 43 E CA -1.850 54.551 56.400 0.003 0.000 0.784 43 E CB 1.876 31.576 29.700 0.000 0.000 1.301 43 E HN 0.306 nan 8.360 nan 0.000 0.454 44 P HA -0.337 nan 4.420 nan 0.000 0.218 44 P C 1.446 178.744 177.300 -0.004 0.000 1.154 44 P CA 2.269 65.366 63.100 -0.005 0.000 0.872 44 P CB -0.096 31.597 31.700 -0.010 0.000 0.790 45 S N -1.127 114.572 115.700 -0.003 0.000 2.500 45 S HA -0.132 4.338 4.470 0.000 0.000 0.239 45 S C 1.499 176.100 174.600 0.001 0.000 0.989 45 S CA 1.150 59.350 58.200 -0.000 0.000 0.951 45 S CB -0.907 62.294 63.200 0.003 0.000 0.759 45 S HN 0.159 nan 8.310 nan 0.000 0.523 46 D N 1.688 122.089 120.400 0.001 0.000 2.305 46 D HA 0.029 4.669 4.640 0.000 0.000 0.206 46 D C 1.275 177.576 176.300 0.001 0.000 0.974 46 D CA 1.479 55.480 54.000 0.002 0.000 0.871 46 D CB 0.090 40.892 40.800 0.005 0.000 0.947 46 D HN 0.730 nan 8.370 nan 0.000 0.516 47 T N -1.633 112.922 114.554 0.000 0.000 3.296 47 T HA 0.443 4.793 4.350 0.000 0.000 0.285 47 T C 0.466 175.165 174.700 -0.001 0.000 1.014 47 T CA -0.525 61.575 62.100 -0.000 0.000 0.920 47 T CB -0.135 68.733 68.868 0.000 0.000 1.143 47 T HN 0.147 nan 8.240 nan 0.000 0.522 48 M N -1.508 118.091 119.600 -0.001 0.000 3.198 48 M HA 0.386 4.866 4.480 0.000 0.000 0.273 48 M C -2.333 173.966 176.300 -0.002 0.000 0.983 48 M CA -0.964 54.335 55.300 -0.002 0.000 0.801 48 M CB 1.219 33.817 32.600 -0.003 0.000 1.603 48 M HN -0.194 nan 8.290 nan 0.000 0.559 49 Q N 2.200 121.999 119.800 -0.002 0.000 2.314 49 Q HA 0.525 4.865 4.340 0.000 0.000 0.257 49 Q C -0.565 175.435 176.000 -0.001 0.000 0.975 49 Q CA -0.152 55.650 55.803 -0.001 0.000 0.933 49 Q CB 1.553 30.291 28.738 -0.000 0.000 1.195 49 Q HN 0.710 nan 8.270 nan 0.000 0.426 50 T N -0.200 114.354 114.554 0.001 0.000 2.942 50 T HA 0.712 5.062 4.350 0.000 0.000 0.289 50 T C -0.276 174.429 174.700 0.008 0.000 1.044 50 T CA -1.167 60.933 62.100 0.000 0.000 1.023 50 T CB 1.573 70.439 68.868 -0.003 0.000 1.123 50 T HN 0.659 nan 8.240 nan 0.000 0.512 51 R N 0.019 120.521 120.500 0.005 0.000 2.643 51 R HA 0.579 4.919 4.340 0.000 0.000 0.272 51 R C -0.423 175.898 176.300 0.035 0.000 0.995 51 R CA -0.905 55.207 56.100 0.020 0.000 1.032 51 R CB 0.330 30.632 30.300 0.003 0.000 1.126 51 R HN 0.810 nan 8.270 nan 0.000 0.505 52 H N 0.816 119.864 119.070 -0.036 0.000 2.848 52 H HA 0.290 4.846 4.556 0.000 0.000 0.341 52 H C -1.133 174.157 175.328 -0.064 0.000 1.060 52 H CA 0.050 56.069 56.048 -0.047 0.000 1.444 52 H CB 0.833 30.571 29.762 -0.040 0.000 1.446 52 H HN 0.331 nan 8.280 nan 0.000 0.583 53 V N 6.538 126.067 119.914 -0.642 0.000 2.532 53 V HA 0.151 4.271 4.120 0.000 0.000 0.294 53 V C -0.492 175.208 176.094 -0.658 0.000 1.036 53 V CA -1.038 60.925 62.300 -0.562 0.000 0.876 53 V CB 1.552 33.199 31.823 -0.295 0.000 1.012 53 V HN 0.790 nan 8.190 nan 0.000 0.432 54 K N 3.667 123.658 120.400 -0.682 0.000 2.167 54 K HA 0.197 4.517 4.320 0.000 0.000 0.275 54 K C 0.150 176.273 176.600 -0.795 0.000 1.103 54 K CA -0.190 55.712 56.287 -0.642 0.000 0.963 54 K CB 0.185 32.346 32.500 -0.566 0.000 1.243 54 K HN 0.538 nan 8.250 nan 0.000 0.407 55 N N 2.500 120.854 118.700 -0.576 0.000 2.420 55 N HA -0.009 4.731 4.740 0.000 0.000 0.262 55 N C -0.339 174.905 175.510 -0.444 0.000 1.144 55 N CA 0.130 52.868 53.050 -0.521 0.000 0.952 55 N CB 0.495 38.759 38.487 -0.371 0.000 1.081 55 N HN 0.405 nan 8.380 nan 0.000 0.480 56 Y N 1.593 121.828 120.300 -0.108 0.000 2.458 56 Y HA 0.167 4.717 4.550 -0.000 0.000 0.256 56 Y C 0.713 176.683 175.900 0.115 0.000 1.159 56 Y CA -0.416 57.692 58.100 0.013 0.000 1.261 56 Y CB -0.500 37.981 38.460 0.035 0.000 1.119 56 Y HN 0.539 nan 8.280 nan 0.000 0.524 57 H N -0.159 118.968 119.070 0.096 0.000 2.929 57 H HA 0.178 4.734 4.556 0.000 0.000 0.358 57 H C 0.200 175.559 175.328 0.051 0.000 1.111 57 H CA 0.377 56.461 56.048 0.060 0.000 1.409 57 H CB 0.831 30.607 29.762 0.024 0.000 1.373 57 H HN 0.006 nan 8.280 nan 0.000 0.610 58 S N 0.626 116.420 115.700 0.157 0.000 2.536 58 S HA 0.270 4.740 4.470 0.000 0.000 0.287 58 S C 0.181 174.816 174.600 0.058 0.000 1.101 58 S CA -1.030 57.225 58.200 0.093 0.000 0.950 58 S CB 1.211 64.455 63.200 0.073 0.000 1.056 58 S HN 0.645 nan 8.310 nan 0.000 0.481 59 R N 2.053 122.581 120.500 0.046 0.000 2.752 59 R HA 0.119 4.459 4.340 0.000 0.000 0.279 59 R C 1.594 177.909 176.300 0.026 0.000 1.212 59 R CA 0.382 56.500 56.100 0.030 0.000 1.169 59 R CB -0.202 30.112 30.300 0.023 0.000 1.286 59 R HN 0.744 nan 8.270 nan 0.000 0.564 60 S N 0.204 115.921 115.700 0.029 0.000 2.419 60 S HA -0.192 4.278 4.470 0.000 0.000 0.233 60 S C 1.629 176.247 174.600 0.031 0.000 1.016 60 S CA 0.982 59.198 58.200 0.027 0.000 0.974 60 S CB 0.072 63.287 63.200 0.025 0.000 0.786 60 S HN 0.419 nan 8.310 nan 0.000 0.492 61 E N 0.412 120.631 120.200 0.032 0.000 2.474 61 E HA 0.201 4.551 4.350 0.000 0.000 0.195 61 E C 0.685 177.323 176.600 0.064 0.000 1.039 61 E CA 0.046 56.474 56.400 0.047 0.000 0.881 61 E CB 0.163 29.886 29.700 0.039 0.000 0.970 61 E HN 0.554 nan 8.360 nan 0.000 0.486 62 S N -0.186 115.538 115.700 0.039 0.000 2.575 62 S HA 0.043 4.513 4.470 0.000 0.000 0.215 62 S C 0.501 175.118 174.600 0.027 0.000 0.966 62 S CA -0.088 58.122 58.200 0.017 0.000 0.911 62 S CB 0.569 63.764 63.200 -0.009 0.000 0.780 62 S HN 0.130 nan 8.310 nan 0.000 0.514 63 T N 2.923 117.506 114.554 0.047 0.000 2.946 63 T HA 0.049 4.399 4.350 0.000 0.000 0.311 63 T C 1.853 176.607 174.700 0.089 0.000 1.063 63 T CA 0.229 62.355 62.100 0.044 0.000 1.139 63 T CB 1.089 69.978 68.868 0.035 0.000 0.994 63 T HN 0.214 nan 8.240 nan 0.000 0.547 64 V N 1.147 121.093 119.914 0.052 0.000 2.568 64 V HA -0.133 3.987 4.120 0.000 0.000 0.253 64 V C 2.180 178.326 176.094 0.087 0.000 1.072 64 V CA 1.861 64.210 62.300 0.082 0.000 1.084 64 V CB -0.764 30.996 31.823 -0.106 0.000 0.676 64 V HN 0.791 nan 8.190 nan 0.000 0.469 65 E N 1.985 122.207 120.200 0.036 0.000 2.028 65 E HA -0.161 4.189 4.350 0.000 0.000 0.191 65 E C 2.103 178.727 176.600 0.040 0.000 0.988 65 E CA 1.887 58.298 56.400 0.018 0.000 0.799 65 E CB -0.469 29.240 29.700 0.014 0.000 0.755 65 E HN 0.664 nan 8.360 nan 0.000 0.447 66 N N -0.343 118.398 118.700 0.069 0.000 2.381 66 N HA -0.135 4.605 4.740 0.000 0.000 0.182 66 N C 1.594 177.177 175.510 0.121 0.000 1.025 66 N CA 0.814 53.907 53.050 0.073 0.000 0.888 66 N CB -0.248 38.282 38.487 0.072 0.000 0.965 66 N HN 0.215 nan 8.380 nan 0.000 0.438 67 F N 1.499 121.459 119.950 0.017 0.000 2.149 67 F HA 0.084 4.611 4.527 0.000 0.000 0.294 67 F C 1.912 177.744 175.800 0.054 0.000 1.095 67 F CA 0.943 58.971 58.000 0.046 0.000 1.276 67 F CB -0.213 38.839 39.000 0.087 0.000 1.023 67 F HN -0.131 nan 8.300 nan 0.000 0.480 68 L N -0.988 120.171 121.223 -0.106 0.000 2.477 68 L HA 0.120 4.460 4.340 0.000 0.000 0.220 68 L C 1.358 178.139 176.870 -0.148 0.000 1.106 68 L CA 0.351 55.075 54.840 -0.194 0.000 0.851 68 L CB -0.366 41.668 42.059 -0.041 0.000 0.994 68 L HN -0.016 nan 8.230 nan 0.000 0.462 69 S N 1.667 117.302 115.700 -0.108 0.000 4.139 69 S HA 0.240 4.710 4.470 0.000 0.000 0.215 69 S C -0.040 174.506 174.600 -0.089 0.000 1.390 69 S CA -0.239 57.899 58.200 -0.104 0.000 0.885 69 S CB -0.686 62.471 63.200 -0.072 0.000 1.560 69 S HN 0.219 nan 8.310 nan 0.000 0.449 70 R N 1.623 122.063 120.500 -0.101 0.000 2.508 70 R HA 0.185 4.525 4.340 0.000 0.000 0.283 70 R C -0.822 175.434 176.300 -0.074 0.000 1.120 70 R CA -0.472 55.575 56.100 -0.089 0.000 0.958 70 R CB 1.712 31.953 30.300 -0.098 0.000 1.215 70 R HN 0.297 nan 8.270 nan 0.000 0.427 71 S N 1.796 117.460 115.700 -0.060 0.000 2.596 71 S HA 0.165 4.635 4.470 0.000 0.000 0.298 71 S C -0.059 174.561 174.600 0.033 0.000 1.255 71 S CA 0.135 58.327 58.200 -0.013 0.000 1.083 71 S CB 0.559 63.707 63.200 -0.087 0.000 0.837 71 S HN 0.603 nan 8.310 nan 0.000 0.499 72 A N 2.816 125.694 122.820 0.097 0.000 2.393 72 A HA 0.534 4.854 4.320 0.000 0.000 0.306 72 A C -0.030 177.571 177.584 0.029 0.000 1.050 72 A CA -0.667 51.405 52.037 0.058 0.000 0.724 72 A CB 0.890 19.827 19.000 -0.105 0.000 1.248 72 A HN 0.866 nan 8.150 nan 0.000 0.424 73 C N 2.646 121.911 119.300 -0.058 0.000 2.642 73 C HA 0.368 4.828 4.460 0.000 0.000 0.420 73 C C 1.638 176.348 174.990 -0.467 0.000 1.349 73 C CA 0.773 59.448 59.018 -0.572 0.000 1.821 73 C CB -0.698 26.713 27.740 -0.547 0.000 2.637 73 C HN 1.316 nan 8.230 nan 0.000 0.605 74 V N 3.213 122.769 119.914 -0.596 0.000 3.548 74 V HA 0.411 4.531 4.120 0.000 0.000 0.279 74 V C -0.130 175.713 176.094 -0.417 0.000 1.446 74 V CA 0.103 62.095 62.300 -0.514 0.000 1.023 74 V CB -0.749 30.601 31.823 -0.788 0.000 0.820 74 V HN 0.843 nan 8.190 nan 0.000 0.438 75 Y N -0.534 119.319 120.300 -0.746 0.000 2.677 75 Y HA 0.732 5.282 4.550 0.000 0.000 0.334 75 Y C -1.800 173.705 175.900 -0.658 0.000 1.196 75 Y CA -1.493 56.112 58.100 -0.825 0.000 1.059 75 Y CB 1.991 39.491 38.460 -1.601 0.000 1.315 75 Y HN 0.142 nan 8.280 nan 0.000 0.455 76 I N 3.587 123.309 120.570 -1.413 0.000 2.735 76 I HA 0.424 4.594 4.170 0.000 0.000 0.287 76 I C -2.075 173.433 176.117 -1.015 0.000 1.452 76 I CA -0.061 60.674 61.300 -0.942 0.000 1.061 76 I CB 1.642 39.313 38.000 -0.549 0.000 1.383 76 I HN 0.836 nan 8.210 nan 0.000 0.425 77 E N 5.915 125.735 120.200 -0.633 0.000 2.408 77 E HA 0.427 4.777 4.350 0.000 0.000 0.275 77 E C -1.833 174.717 176.600 -0.083 0.000 0.935 77 E CA -0.665 55.529 56.400 -0.342 0.000 0.775 77 E CB 2.380 31.954 29.700 -0.209 0.000 1.277 77 E HN 0.652 nan 8.360 nan 0.000 0.455 78 E N 2.173 122.370 120.200 -0.005 0.000 2.199 78 E HA 0.366 4.716 4.350 0.000 0.000 0.269 78 E C -1.793 174.904 176.600 0.162 0.000 0.899 78 E CA -0.659 55.746 56.400 0.009 0.000 0.772 78 E CB 1.130 30.745 29.700 -0.142 0.000 1.155 78 E HN 0.482 nan 8.360 nan 0.000 0.408 79 Y N 1.232 121.476 120.300 -0.093 0.000 2.457 79 Y HA 0.503 5.053 4.550 0.000 0.000 0.343 79 Y C -1.427 174.494 175.900 0.036 0.000 0.994 79 Y CA -1.337 56.801 58.100 0.064 0.000 1.031 79 Y CB 0.589 39.147 38.460 0.163 0.000 1.246 79 Y HN 0.311 nan 8.280 nan 0.000 0.449 80 Y N 0.746 121.104 120.300 0.097 0.000 2.392 80 Y HA 0.366 4.916 4.550 0.000 0.000 0.323 80 Y C 1.670 177.470 175.900 -0.166 0.000 1.291 80 Y CA -0.148 57.922 58.100 -0.050 0.000 1.345 80 Y CB 1.499 39.937 38.460 -0.036 0.000 1.320 80 Y HN 0.836 nan 8.280 nan 0.000 0.518 81 T N -2.654 111.816 114.554 -0.141 0.000 2.925 81 T HA 0.181 4.532 4.350 0.000 0.000 0.245 81 T C 0.391 175.043 174.700 -0.080 0.000 1.025 81 T CA 0.171 62.097 62.100 -0.290 0.000 1.149 81 T CB -0.098 68.555 68.868 -0.360 0.000 0.866 81 T HN 0.329 nan 8.240 nan 0.000 0.437 82 K N 1.850 122.238 120.400 -0.019 0.000 2.154 82 K HA 0.295 4.615 4.320 0.000 0.000 0.264 82 K C -0.828 175.773 176.600 0.001 0.000 1.008 82 K CA -0.306 55.976 56.287 -0.009 0.000 0.937 82 K CB 0.844 33.343 32.500 -0.002 0.000 1.002 82 K HN 0.165 nan 8.250 nan 0.000 0.469 83 D N 2.570 122.968 120.400 -0.004 0.000 2.741 83 D HA 0.013 4.653 4.640 0.000 0.000 0.233 83 D C -0.861 175.425 176.300 -0.023 0.000 1.160 83 D CA -0.038 53.959 54.000 -0.005 0.000 1.003 83 D CB 0.135 40.941 40.800 0.011 0.000 1.064 83 D HN 0.226 nan 8.370 nan 0.000 0.503 84 Q N 2.050 121.821 119.800 -0.048 0.000 2.337 84 Q HA 0.353 4.693 4.340 0.000 0.000 0.266 84 Q C -0.151 175.793 176.000 -0.094 0.000 1.023 84 Q CA -0.935 54.834 55.803 -0.057 0.000 0.829 84 Q CB 1.842 30.552 28.738 -0.047 0.000 1.306 84 Q HN 0.302 nan 8.270 nan 0.000 0.449 85 D N 1.119 121.477 120.400 -0.071 0.000 3.439 85 D HA -0.204 4.436 4.640 0.000 0.000 0.238 85 D C -0.387 175.864 176.300 -0.083 0.000 1.727 85 D CA 0.566 54.518 54.000 -0.079 0.000 1.145 85 D CB -0.340 40.394 40.800 -0.111 0.000 0.764 85 D HN 0.616 nan 8.370 nan 0.000 0.938 86 N N 0.662 119.306 118.700 -0.093 0.000 2.671 86 N HA 0.259 4.999 4.740 0.000 0.000 0.303 86 N C -0.339 175.103 175.510 -0.114 0.000 1.351 86 N CA 0.023 53.026 53.050 -0.078 0.000 0.991 86 N CB 0.636 39.093 38.487 -0.049 0.000 1.307 86 N HN 0.285 nan 8.380 nan 0.000 0.512 87 V N -0.267 119.539 119.914 -0.181 0.000 2.465 87 V HA 0.388 4.508 4.120 0.000 0.000 0.279 87 V C 0.409 176.452 176.094 -0.084 0.000 1.045 87 V CA -1.295 60.850 62.300 -0.258 0.000 0.938 87 V CB 1.207 32.595 31.823 -0.724 0.000 0.986 87 V HN 0.263 nan 8.190 nan 0.000 0.467 88 N N 4.677 123.385 118.700 0.014 0.000 2.475 88 N HA 0.151 4.891 4.740 0.000 0.000 0.267 88 N C 0.323 175.906 175.510 0.122 0.000 1.169 88 N CA -0.311 52.723 53.050 -0.026 0.000 0.947 88 N CB 1.085 39.537 38.487 -0.060 0.000 1.061 88 N HN 0.799 nan 8.380 nan 0.000 0.466 89 R N 0.865 121.390 120.500 0.042 0.000 2.317 89 R HA 0.070 4.410 4.340 0.000 0.000 0.208 89 R C -0.408 176.127 176.300 0.393 0.000 0.914 89 R CA 0.248 56.485 56.100 0.229 0.000 1.060 89 R CB -0.203 30.205 30.300 0.180 0.000 1.015 89 R HN 0.763 nan 8.270 nan 0.000 0.498 90 Y N -2.608 117.871 120.300 0.299 0.000 2.625 90 Y HA 0.501 5.051 4.550 0.000 0.000 0.338 90 Y C -0.913 175.028 175.900 0.069 0.000 1.123 90 Y CA -2.127 56.086 58.100 0.189 0.000 1.046 90 Y CB 0.897 39.537 38.460 0.300 0.000 1.299 90 Y HN -0.285 nan 8.280 nan 0.000 0.464 91 M N 3.244 122.932 119.600 0.146 0.000 2.423 91 M HA 0.730 5.210 4.480 0.000 0.000 0.335 91 M C -1.119 175.152 176.300 -0.049 0.000 1.177 91 M CA -0.411 54.896 55.300 0.012 0.000 1.038 91 M CB 1.625 34.092 32.600 -0.222 0.000 1.641 91 M HN 1.012 nan 8.290 nan 0.000 0.455 92 S N 3.068 118.661 115.700 -0.178 0.000 2.541 92 S HA 0.797 5.267 4.470 0.000 0.000 0.280 92 S C -1.777 172.725 174.600 -0.163 0.000 1.112 92 S CA -0.670 57.133 58.200 -0.662 0.000 0.925 92 S CB 1.775 64.683 63.200 -0.487 0.000 1.067 92 S HN 0.890 nan 8.310 nan 0.000 0.479 93 W N 1.864 122.897 121.300 -0.444 0.000 3.827 93 W HA 0.444 5.104 4.660 0.000 0.000 0.307 93 W C -1.658 174.708 176.519 -0.255 0.000 1.204 93 W CA -0.401 56.704 57.345 -0.399 0.000 1.250 93 W CB 1.068 30.156 29.460 -0.620 0.000 1.281 93 W HN 0.655 nan 8.180 nan 0.000 0.494 94 T N 7.455 121.736 114.554 -0.456 0.000 3.176 94 T HA 0.294 4.644 4.350 0.000 0.000 0.301 94 T C 0.764 174.894 174.700 -0.949 0.000 1.115 94 T CA -0.180 61.623 62.100 -0.494 0.000 1.027 94 T CB -0.706 68.040 68.868 -0.202 0.000 1.063 94 T HN 0.296 nan 8.240 nan 0.000 0.669 95 I N 4.718 124.499 120.570 -1.315 0.000 3.076 95 I HA -0.099 4.071 4.170 0.000 0.000 0.321 95 I C 0.665 176.456 176.117 -0.543 0.000 1.216 95 I CA 0.544 60.974 61.300 -1.449 0.000 1.460 95 I CB -0.346 37.188 38.000 -0.777 0.000 1.313 95 I HN 0.778 nan 8.210 nan 0.000 0.546 96 N N 3.935 122.498 118.700 -0.230 0.000 4.104 96 N HA 0.445 5.185 4.740 0.000 0.000 0.214 96 N C -1.091 174.528 175.510 0.181 0.000 1.270 96 N CA -0.521 52.578 53.050 0.081 0.000 0.894 96 N CB 1.020 39.544 38.487 0.063 0.000 1.495 96 N HN 0.473 nan 8.380 nan 0.000 0.506 97 A N 0.485 123.368 122.820 0.106 0.000 3.106 97 A HA 0.451 4.771 4.320 0.000 0.000 0.306 97 A C 0.210 177.700 177.584 -0.157 0.000 1.192 97 A CA -0.521 51.522 52.037 0.009 0.000 0.994 97 A CB -0.484 18.589 19.000 0.121 0.000 1.107 97 A HN 0.582 nan 8.150 nan 0.000 0.585 98 R N -0.724 119.660 120.500 -0.193 0.000 2.543 98 R HA 0.244 4.584 4.340 0.000 0.000 0.323 98 R C 1.082 177.243 176.300 -0.231 0.000 1.002 98 R CA -0.037 55.879 56.100 -0.307 0.000 1.106 98 R CB 0.425 30.485 30.300 -0.399 0.000 1.280 98 R HN 0.349 nan 8.270 nan 0.000 0.549 99 R N -0.067 120.352 120.500 -0.135 0.000 2.397 99 R HA 0.301 4.641 4.340 0.000 0.000 0.241 99 R C -0.185 176.042 176.300 -0.121 0.000 0.914 99 R CA 0.227 56.276 56.100 -0.085 0.000 1.071 99 R CB 0.731 31.046 30.300 0.025 0.000 1.116 99 R HN -0.035 nan 8.270 nan 0.000 0.524 100 M N 1.386 120.881 119.600 -0.176 0.000 1.999 100 M HA 0.103 4.583 4.480 0.000 0.000 0.299 100 M C 1.266 177.455 176.300 -0.185 0.000 0.900 100 M CA -0.319 54.876 55.300 -0.175 0.000 0.904 100 M CB 1.397 33.870 32.600 -0.213 0.000 1.477 100 M HN -0.129 nan 8.290 nan 0.000 0.403 101 V N 1.973 121.818 119.914 -0.116 0.000 2.317 101 V HA -0.330 3.790 4.120 0.000 0.000 0.251 101 V C 1.840 177.935 176.094 0.001 0.000 1.065 101 V CA 1.914 64.203 62.300 -0.019 0.000 1.049 101 V CB -0.950 30.982 31.823 0.181 0.000 0.651 101 V HN 0.824 nan 8.190 nan 0.000 0.450 102 Q N -0.096 119.678 119.800 -0.043 0.000 1.956 102 Q HA -0.225 4.115 4.340 0.000 0.000 0.208 102 Q C 2.361 178.291 176.000 -0.116 0.000 0.998 102 Q CA 2.341 58.112 55.803 -0.055 0.000 0.855 102 Q CB -0.503 28.190 28.738 -0.075 0.000 0.928 102 Q HN 0.631 nan 8.270 nan 0.000 0.418 103 L N 1.031 122.121 121.223 -0.222 0.000 2.131 103 L HA -0.154 4.186 4.340 0.000 0.000 0.210 103 L C 2.433 179.033 176.870 -0.448 0.000 1.092 103 L CA 1.661 56.263 54.840 -0.396 0.000 0.759 103 L CB -0.491 41.268 42.059 -0.499 0.000 0.903 103 L HN 0.116 nan 8.230 nan 0.000 0.435 104 R N -0.558 119.752 120.500 -0.315 0.000 2.096 104 R HA -0.215 4.125 4.340 0.000 0.000 0.235 104 R C 2.525 178.803 176.300 -0.037 0.000 1.127 104 R CA 1.690 57.638 56.100 -0.254 0.000 0.968 104 R CB -0.261 29.787 30.300 -0.420 0.000 0.861 104 R HN 0.367 nan 8.270 nan 0.000 0.440 105 R N 0.512 121.058 120.500 0.077 0.000 2.092 105 R HA -0.084 4.256 4.340 0.000 0.000 0.231 105 R C 1.883 178.310 176.300 0.212 0.000 1.119 105 R CA 1.530 57.775 56.100 0.240 0.000 0.970 105 R CB 0.098 30.541 30.300 0.238 0.000 0.864 105 R HN 0.184 nan 8.270 nan 0.000 0.440 106 K N -0.249 120.244 120.400 0.157 0.000 2.001 106 K HA -0.118 4.202 4.320 0.000 0.000 0.208 106 K C 2.041 178.951 176.600 0.517 0.000 1.048 106 K CA 1.591 58.053 56.287 0.291 0.000 0.932 106 K CB -0.321 32.221 32.500 0.070 0.000 0.715 106 K HN 0.221 nan 8.250 nan 0.000 0.437 107 F N 1.849 121.938 119.950 0.232 0.000 2.154 107 F HA -0.199 4.328 4.527 0.000 0.000 0.301 107 F C 1.893 177.895 175.800 0.337 0.000 1.087 107 F CA 0.728 58.911 58.000 0.305 0.000 1.274 107 F CB -0.042 39.067 39.000 0.182 0.000 1.009 107 F HN 0.182 nan 8.300 nan 0.000 0.485 108 E N 0.514 120.974 120.200 0.434 0.000 2.512 108 E HA -0.064 4.286 4.350 0.000 0.000 0.195 108 E C 1.798 178.603 176.600 0.342 0.000 1.083 108 E CA -0.107 56.542 56.400 0.415 0.000 0.873 108 E CB -0.032 29.910 29.700 0.402 0.000 0.897 108 E HN 0.528 nan 8.360 nan 0.000 0.514 109 L N -0.061 121.246 121.223 0.140 0.000 2.418 109 L HA 0.056 4.396 4.340 0.000 0.000 0.218 109 L C 0.033 176.539 176.870 -0.606 0.000 1.125 109 L CA 0.445 55.094 54.840 -0.318 0.000 0.835 109 L CB 0.161 41.858 42.059 -0.603 0.000 0.953 109 L HN 0.044 nan 8.230 nan 0.000 0.454 110 F N -2.652 117.454 119.950 0.260 0.000 2.577 110 F HA 0.300 4.827 4.527 0.000 0.000 0.318 110 F C 1.264 177.213 175.800 0.248 0.000 1.065 110 F CA -0.810 57.320 58.000 0.218 0.000 0.929 110 F CB 1.200 40.324 39.000 0.207 0.000 1.237 110 F HN -0.382 nan 8.300 nan 0.000 0.468 111 T N -0.733 114.004 114.554 0.305 0.000 2.851 111 T HA 0.008 4.358 4.350 0.000 0.000 0.262 111 T C -0.324 174.293 174.700 -0.138 0.000 1.043 111 T CA 1.321 63.440 62.100 0.033 0.000 1.140 111 T CB -0.190 68.454 68.868 -0.373 0.000 0.872 111 T HN 0.362 nan 8.240 nan 0.000 0.446 112 Y N -0.282 120.289 120.300 0.451 0.000 2.485 112 Y HA 0.694 5.244 4.550 0.000 0.000 0.345 112 Y C -0.163 176.033 175.900 0.494 0.000 0.998 112 Y CA -1.416 56.940 58.100 0.427 0.000 1.059 112 Y CB 1.520 40.192 38.460 0.354 0.000 1.234 112 Y HN -0.098 nan 8.280 nan 0.000 0.461 113 M N 2.504 122.436 119.600 0.554 0.000 2.531 113 M HA 0.580 5.060 4.480 0.000 0.000 0.286 113 M C -1.248 175.167 176.300 0.192 0.000 1.232 113 M CA -0.741 54.759 55.300 0.332 0.000 0.877 113 M CB 3.498 36.233 32.600 0.225 0.000 1.726 113 M HN 0.659 nan 8.290 nan 0.000 0.463 114 R N 2.646 123.123 120.500 -0.038 0.000 2.510 114 R HA 0.784 5.124 4.340 0.000 0.000 0.287 114 R C -2.157 173.968 176.300 -0.292 0.000 1.084 114 R CA -0.343 55.486 56.100 -0.453 0.000 0.934 114 R CB 1.405 31.473 30.300 -0.386 0.000 1.201 114 R HN 0.669 nan 8.270 nan 0.000 0.431 115 F N -0.312 119.634 119.950 -0.006 0.000 2.829 115 F HA 0.414 4.941 4.527 -0.000 0.000 0.319 115 F C -1.586 174.311 175.800 0.162 0.000 1.153 115 F CA -1.415 56.614 58.000 0.048 0.000 0.912 115 F CB 0.463 39.472 39.000 0.014 0.000 1.292 115 F HN 0.266 nan 8.300 nan 0.000 0.447 116 D N 1.281 121.915 120.400 0.389 0.000 2.466 116 D HA 0.603 5.243 4.640 0.000 0.000 0.262 116 D C -0.903 175.513 176.300 0.194 0.000 1.177 116 D CA -0.173 53.964 54.000 0.228 0.000 1.035 116 D CB 1.801 42.636 40.800 0.057 0.000 1.105 116 D HN 0.740 nan 8.370 nan 0.000 0.551 117 M N 0.357 119.980 119.600 0.039 0.000 2.413 117 M HA 0.167 4.647 4.480 0.000 0.000 0.287 117 M C -1.727 174.495 176.300 -0.130 0.000 1.186 117 M CA -0.522 54.737 55.300 -0.068 0.000 0.927 117 M CB 2.760 35.313 32.600 -0.078 0.000 1.715 117 M HN 0.182 nan 8.290 nan 0.000 0.478 118 E N 4.619 124.735 120.200 -0.139 0.000 2.109 118 E HA 0.486 4.836 4.350 0.000 0.000 0.278 118 E C -1.613 174.919 176.600 -0.115 0.000 0.954 118 E CA -0.431 55.898 56.400 -0.119 0.000 0.779 118 E CB 0.998 30.636 29.700 -0.104 0.000 1.093 118 E HN 0.639 nan 8.360 nan 0.000 0.401 119 I N 4.079 124.557 120.570 -0.152 0.000 2.339 119 I HA 0.248 4.418 4.170 0.000 0.000 0.290 119 I C -0.271 175.617 176.117 -0.381 0.000 0.994 119 I CA -0.492 60.687 61.300 -0.201 0.000 1.191 119 I CB 1.887 39.746 38.000 -0.236 0.000 1.343 119 I HN 0.411 nan 8.210 nan 0.000 0.458 120 T N 5.739 120.086 114.554 -0.345 0.000 2.856 120 T HA 0.604 4.954 4.350 0.000 0.000 0.283 120 T C -0.695 173.771 174.700 -0.389 0.000 1.008 120 T CA -0.434 61.460 62.100 -0.342 0.000 0.997 120 T CB 1.198 69.965 68.868 -0.168 0.000 0.992 120 T HN 0.078 nan 8.240 nan 0.000 0.454 121 F N 1.208 121.154 119.950 -0.007 0.000 2.467 121 F HA 0.548 5.075 4.527 0.000 0.000 0.336 121 F C -0.148 175.550 175.800 -0.171 0.000 1.123 121 F CA -1.261 56.707 58.000 -0.053 0.000 0.964 121 F CB 1.607 40.531 39.000 -0.126 0.000 1.136 121 F HN 0.169 nan 8.300 nan 0.000 0.447 122 V N 5.566 125.557 119.914 0.129 0.000 2.275 122 V HA 0.364 4.484 4.120 0.000 0.000 0.272 122 V C -0.023 176.032 176.094 -0.065 0.000 1.028 122 V CA -0.480 61.815 62.300 -0.009 0.000 0.810 122 V CB 0.495 32.396 31.823 0.129 0.000 1.043 122 V HN 0.542 nan 8.190 nan 0.000 0.453 123 I N 4.923 125.367 120.570 -0.210 0.000 2.336 123 I HA 0.548 4.718 4.170 0.000 0.000 0.292 123 I C 0.403 176.536 176.117 0.026 0.000 0.991 123 I CA -0.062 61.149 61.300 -0.147 0.000 1.227 123 I CB 1.868 39.715 38.000 -0.255 0.000 1.366 123 I HN 0.619 nan 8.210 nan 0.000 0.466 124 T N 1.236 115.788 114.554 -0.003 0.000 2.893 124 T HA 0.655 5.005 4.350 0.000 0.000 0.293 124 T C -0.384 174.321 174.700 0.008 0.000 1.027 124 T CA -0.717 61.415 62.100 0.054 0.000 0.988 124 T CB 1.911 70.794 68.868 0.026 0.000 1.043 124 T HN 0.410 nan 8.240 nan 0.000 0.461 125 S N 1.069 116.806 115.700 0.060 0.000 2.726 125 S HA 0.971 5.441 4.470 0.000 0.000 0.308 125 S C -0.401 174.204 174.600 0.009 0.000 1.115 125 S CA -1.213 57.008 58.200 0.035 0.000 0.965 125 S CB 1.525 64.799 63.200 0.123 0.000 1.145 125 S HN 1.107 nan 8.310 nan 0.000 0.532 126 R N 0.069 120.562 120.500 -0.012 0.000 2.728 126 R HA 0.502 4.842 4.340 0.000 0.000 0.274 126 R C -1.958 174.337 176.300 -0.008 0.000 1.030 126 R CA -0.965 55.127 56.100 -0.013 0.000 0.876 126 R CB 1.053 31.334 30.300 -0.031 0.000 1.259 126 R HN 0.542 nan 8.270 nan 0.000 0.468 127 Q N 1.710 121.512 119.800 0.004 0.000 2.333 127 Q HA 0.329 4.669 4.340 0.000 0.000 0.265 127 Q C -1.122 174.888 176.000 0.016 0.000 0.989 127 Q CA -1.006 54.809 55.803 0.020 0.000 0.842 127 Q CB 1.377 30.132 28.738 0.028 0.000 1.262 127 Q HN 0.500 nan 8.270 nan 0.000 0.451 128 L N 5.806 127.050 121.223 0.036 0.000 2.485 128 L HA 0.193 4.533 4.340 0.000 0.000 0.275 128 L C -1.919 174.955 176.870 0.007 0.000 1.207 128 L CA -0.687 54.175 54.840 0.038 0.000 0.855 128 L CB -0.378 41.731 42.059 0.083 0.000 1.114 128 L HN 0.608 nan 8.230 nan 0.000 0.485 129 P HA 0.351 nan 4.420 nan 0.000 0.267 129 P C -0.170 177.101 177.300 -0.049 0.000 1.201 129 P CA 0.032 63.116 63.100 -0.026 0.000 0.775 129 P CB 0.571 32.261 31.700 -0.018 0.000 0.854 130 G N -0.844 107.910 108.800 -0.076 0.000 2.466 130 G HA2 0.369 4.329 3.960 0.000 0.000 0.291 130 G HA3 0.369 4.329 3.960 0.000 0.000 0.291 130 G C 0.483 175.313 174.900 -0.117 0.000 1.460 130 G CA 0.021 45.054 45.100 -0.111 0.000 0.791 130 G HN 0.431 nan 8.290 nan 0.000 0.505 131 T N -2.265 112.218 114.554 -0.118 0.000 2.852 131 T HA 0.177 4.527 4.350 0.000 0.000 0.256 131 T C 1.374 176.000 174.700 -0.124 0.000 1.038 131 T CA 1.603 63.645 62.100 -0.097 0.000 1.141 131 T CB -0.190 68.635 68.868 -0.070 0.000 0.869 131 T HN 1.550 nan 8.240 nan 0.000 0.439 132 S N 1.837 117.425 115.700 -0.187 0.000 2.532 132 S HA 0.587 5.057 4.470 0.000 0.000 0.256 132 S C 0.074 174.374 174.600 -0.499 0.000 1.298 132 S CA -1.084 56.988 58.200 -0.213 0.000 1.166 132 S CB 0.037 63.166 63.200 -0.119 0.000 1.022 132 S HN 0.668 nan 8.310 nan 0.000 0.480 133 I N -0.509 119.797 120.570 -0.439 0.000 3.326 133 I HA 0.621 4.791 4.170 0.000 0.000 0.336 133 I C 0.328 176.379 176.117 -0.109 0.000 1.543 133 I CA -0.968 59.942 61.300 -0.650 0.000 1.013 133 I CB 0.135 37.888 38.000 -0.412 0.000 1.468 133 I HN 0.530 nan 8.210 nan 0.000 0.515 134 A N 1.742 124.579 122.820 0.029 0.000 2.444 134 A HA 0.505 4.825 4.320 0.000 0.000 0.273 134 A C 0.143 177.857 177.584 0.217 0.000 1.136 134 A CA 0.312 52.414 52.037 0.108 0.000 0.799 134 A CB 0.378 19.421 19.000 0.071 0.000 1.081 134 A HN 0.713 nan 8.150 nan 0.000 0.509 135 Q N 0.348 120.240 119.800 0.153 0.000 3.274 135 Q HA 0.569 4.909 4.340 0.000 0.000 0.303 135 Q C -1.124 174.906 176.000 0.050 0.000 1.005 135 Q CA -0.591 55.280 55.803 0.113 0.000 0.831 135 Q CB 1.469 30.282 28.738 0.124 0.000 1.538 135 Q HN 0.737 nan 8.270 nan 0.000 0.481 136 D N -0.107 120.308 120.400 0.023 0.000 4.301 136 D HA 0.097 4.737 4.640 0.000 0.000 0.244 136 D C -1.219 175.077 176.300 -0.007 0.000 1.450 136 D CA 0.004 54.008 54.000 0.007 0.000 0.805 136 D CB 0.300 41.102 40.800 0.003 0.000 1.354 136 D HN 0.226 nan 8.370 nan 0.000 0.861 137 M N 1.472 121.069 119.600 -0.006 0.000 2.219 137 M HA 0.350 4.830 4.480 0.000 0.000 0.353 137 M C -1.720 174.567 176.300 -0.023 0.000 1.304 137 M CA -1.195 54.093 55.300 -0.019 0.000 1.115 137 M CB 0.122 32.712 32.600 -0.016 0.000 1.664 137 M HN 0.145 nan 8.290 nan 0.000 0.459 138 P HA 0.229 nan 4.420 nan 0.000 0.274 138 P C -2.416 174.855 177.300 -0.049 0.000 1.260 138 P CA -0.673 62.404 63.100 -0.038 0.000 0.793 138 P CB -0.507 31.168 31.700 -0.041 0.000 1.048 139 P HA 0.028 nan 4.420 nan 0.000 0.265 139 P C -0.682 176.551 177.300 -0.112 0.000 1.193 139 P CA 0.486 63.532 63.100 -0.090 0.000 0.765 139 P CB 0.395 32.029 31.700 -0.111 0.000 0.823 140 L N 3.140 124.287 121.223 -0.126 0.000 2.319 140 L HA 0.203 4.543 4.340 0.000 0.000 0.280 140 L C 0.910 177.580 176.870 -0.333 0.000 1.099 140 L CA 0.114 54.846 54.840 -0.181 0.000 0.828 140 L CB 0.371 42.357 42.059 -0.122 0.000 1.150 140 L HN 0.352 nan 8.230 nan 0.000 0.442 141 T N 2.396 116.776 114.554 -0.290 0.000 2.794 141 T HA 0.417 4.767 4.350 0.000 0.000 0.280 141 T C -0.307 174.244 174.700 -0.248 0.000 0.987 141 T CA -0.579 61.391 62.100 -0.217 0.000 0.993 141 T CB 0.681 69.515 68.868 -0.057 0.000 0.939 141 T HN 0.369 nan 8.240 nan 0.000 0.449 142 H N 1.887 121.051 119.070 0.156 0.000 2.595 142 H HA 0.519 5.075 4.556 0.000 0.000 0.346 142 H C -0.276 175.144 175.328 0.152 0.000 1.181 142 H CA -0.719 55.421 56.048 0.153 0.000 1.242 142 H CB 1.897 31.790 29.762 0.219 0.000 1.652 142 H HN 0.510 nan 8.280 nan 0.000 0.548 143 Q N 1.990 121.886 119.800 0.161 0.000 2.275 143 Q HA 0.408 4.748 4.340 0.000 0.000 0.266 143 Q C -1.672 174.314 176.000 -0.024 0.000 1.002 143 Q CA -0.550 55.204 55.803 -0.082 0.000 0.761 143 Q CB 1.108 29.776 28.738 -0.117 0.000 1.255 143 Q HN 0.560 nan 8.270 nan 0.000 0.446 144 I N 4.486 124.983 120.570 -0.122 0.000 2.362 144 I HA 0.424 4.594 4.170 0.000 0.000 0.289 144 I C -0.398 175.691 176.117 -0.047 0.000 0.994 144 I CA -0.616 60.616 61.300 -0.112 0.000 1.158 144 I CB 1.679 39.454 38.000 -0.374 0.000 1.315 144 I HN 0.635 nan 8.210 nan 0.000 0.451 145 M N 7.275 126.903 119.600 0.047 0.000 2.253 145 M HA 0.397 4.877 4.480 0.000 0.000 0.314 145 M C -1.708 174.635 176.300 0.070 0.000 1.019 145 M CA -0.723 54.583 55.300 0.010 0.000 0.932 145 M CB 1.924 34.456 32.600 -0.113 0.000 1.606 145 M HN 0.549 nan 8.290 nan 0.000 0.430 146 Y N 6.122 126.408 120.300 -0.024 0.000 2.313 146 Y HA 0.584 5.134 4.550 0.000 0.000 0.332 146 Y C -1.387 174.473 175.900 -0.068 0.000 1.071 146 Y CA -0.771 57.325 58.100 -0.007 0.000 1.169 146 Y CB 0.711 39.187 38.460 0.027 0.000 1.192 146 Y HN 0.628 nan 8.280 nan 0.000 0.487 147 I N 9.917 130.073 120.570 -0.689 0.000 2.464 147 I HA 0.289 4.459 4.170 0.000 0.000 0.277 147 I C -2.317 173.298 176.117 -0.836 0.000 1.040 147 I CA -2.193 58.702 61.300 -0.674 0.000 1.153 147 I CB 1.303 39.029 38.000 -0.458 0.000 1.274 147 I HN 0.484 nan 8.210 nan 0.000 0.469 148 P HA 0.093 nan 4.420 nan 0.000 0.269 148 P C -2.431 174.692 177.300 -0.295 0.000 1.215 148 P CA -1.179 61.595 63.100 -0.543 0.000 0.780 148 P CB -0.392 31.131 31.700 -0.296 0.000 0.898 149 P HA -0.126 nan 4.420 nan 0.000 0.255 149 P C 0.974 178.199 177.300 -0.124 0.000 1.161 149 P CA 1.461 64.479 63.100 -0.137 0.000 0.768 149 P CB -0.600 31.039 31.700 -0.102 0.000 0.746 150 G N 2.279 111.006 108.800 -0.122 0.000 2.307 150 G HA2 -0.147 3.813 3.960 0.000 0.000 0.210 150 G HA3 -0.147 3.813 3.960 0.000 0.000 0.210 150 G C 0.514 175.344 174.900 -0.117 0.000 1.005 150 G CA -0.158 44.881 45.100 -0.102 0.000 0.634 150 G HN 0.860 nan 8.290 nan 0.000 0.496 151 G N 1.800 110.503 108.800 -0.162 0.000 2.554 151 G HA2 0.494 4.454 3.960 0.000 0.000 0.238 151 G HA3 0.494 4.454 3.960 0.000 0.000 0.238 151 G C -1.265 173.515 174.900 -0.201 0.000 1.259 151 G CA 0.186 45.178 45.100 -0.180 0.000 0.843 151 G HN 0.417 nan 8.290 nan 0.000 0.582 152 P HA 0.157 nan 4.420 nan 0.000 0.271 152 P C -0.440 176.610 177.300 -0.416 0.000 1.220 152 P CA -0.148 62.823 63.100 -0.215 0.000 0.768 152 P CB 1.303 32.946 31.700 -0.095 0.000 0.848 153 V N 6.385 126.048 119.914 -0.417 0.000 2.427 153 V HA 0.292 4.412 4.120 0.000 0.000 0.286 153 V C -1.673 174.033 176.094 -0.647 0.000 1.034 153 V CA -1.841 60.088 62.300 -0.619 0.000 0.893 153 V CB 1.266 32.842 31.823 -0.413 0.000 0.982 153 V HN 0.612 nan 8.190 nan 0.000 0.452 154 P HA 0.250 nan 4.420 nan 0.000 0.275 154 P C -0.481 176.591 177.300 -0.381 0.000 1.227 154 P CA -0.291 62.377 63.100 -0.720 0.000 0.781 154 P CB 0.938 31.983 31.700 -1.090 0.000 0.906 155 N N 0.178 118.795 118.700 -0.137 0.000 2.187 155 N HA 0.074 4.814 4.740 0.000 0.000 0.212 155 N C 0.124 175.802 175.510 0.281 0.000 1.152 155 N CA 0.103 53.211 53.050 0.097 0.000 0.872 155 N CB 0.463 39.005 38.487 0.093 0.000 1.025 155 N HN 0.547 nan 8.380 nan 0.000 0.514 156 S N -1.739 114.103 115.700 0.237 0.000 2.611 156 S HA 0.176 4.646 4.470 0.000 0.000 0.268 156 S C 0.471 175.292 174.600 0.367 0.000 1.156 156 S CA -0.750 57.688 58.200 0.397 0.000 0.817 156 S CB 1.067 64.419 63.200 0.253 0.000 1.122 156 S HN -0.141 nan 8.310 nan 0.000 0.466 157 V N -1.139 118.963 119.914 0.313 0.000 3.592 157 V HA 0.259 4.379 4.120 0.000 0.000 0.272 157 V C 1.059 177.073 176.094 -0.133 0.000 1.228 157 V CA 1.192 63.500 62.300 0.013 0.000 1.173 157 V CB -1.580 30.282 31.823 0.064 0.000 0.873 157 V HN 1.228 nan 8.190 nan 0.000 0.476 158 T N -4.409 110.185 114.554 0.067 0.000 3.332 158 T HA 0.206 4.556 4.350 0.000 0.000 0.304 158 T C 0.216 175.038 174.700 0.203 0.000 0.971 158 T CA -0.247 61.906 62.100 0.089 0.000 0.954 158 T CB -0.093 68.824 68.868 0.082 0.000 1.175 158 T HN 0.462 nan 8.240 nan 0.000 0.519 159 D N 1.466 122.058 120.400 0.320 0.000 2.382 159 D HA 0.083 4.723 4.640 0.000 0.000 0.240 159 D C 1.158 177.556 176.300 0.163 0.000 1.146 159 D CA -0.449 53.659 54.000 0.181 0.000 0.897 159 D CB 0.781 41.565 40.800 -0.027 0.000 1.197 159 D HN 0.284 nan 8.370 nan 0.000 0.432 160 F N 1.879 121.890 119.950 0.102 0.000 2.333 160 F HA 0.026 4.553 4.527 0.000 0.000 0.300 160 F C 1.874 177.685 175.800 0.019 0.000 1.083 160 F CA 0.730 58.771 58.000 0.069 0.000 1.395 160 F CB -0.847 38.167 39.000 0.024 0.000 1.056 160 F HN 0.301 nan 8.300 nan 0.000 0.529 161 A N 0.430 122.669 122.820 -0.967 0.000 2.024 161 A HA -0.172 4.148 4.320 0.000 0.000 0.220 161 A C 1.649 178.955 177.584 -0.463 0.000 1.164 161 A CA 1.412 52.954 52.037 -0.824 0.000 0.643 161 A CB -1.739 16.606 19.000 -1.091 0.000 0.806 161 A HN 0.682 nan 8.150 nan 0.000 0.451 162 W N 0.191 121.375 121.300 -0.193 0.000 2.961 162 W HA 0.056 4.716 4.660 0.000 0.000 0.240 162 W C 2.037 178.582 176.519 0.043 0.000 1.305 162 W CA 0.601 57.906 57.345 -0.067 0.000 1.465 162 W CB -0.229 29.218 29.460 -0.023 0.000 1.135 162 W HN 0.455 nan 8.180 nan 0.000 0.688 163 Q N -0.363 119.556 119.800 0.198 0.000 2.364 163 Q HA -0.087 4.253 4.340 0.000 0.000 0.207 163 Q C 0.799 176.903 176.000 0.173 0.000 0.970 163 Q CA 1.231 57.152 55.803 0.197 0.000 0.888 163 Q CB -0.357 28.487 28.738 0.177 0.000 0.951 163 Q HN 0.013 nan 8.270 nan 0.000 0.469 164 T N 0.094 114.716 114.554 0.113 0.000 3.626 164 T HA -0.198 4.152 4.350 0.000 0.000 0.393 164 T C 0.882 175.638 174.700 0.093 0.000 0.765 164 T CA 0.672 62.826 62.100 0.089 0.000 2.006 164 T CB -1.279 67.687 68.868 0.164 0.000 1.739 164 T HN 0.390 nan 8.240 nan 0.000 0.720 165 S N 0.284 116.024 115.700 0.068 0.000 2.368 165 S HA -0.099 4.371 4.470 0.000 0.000 0.224 165 S C 2.123 176.753 174.600 0.049 0.000 1.029 165 S CA 1.880 60.118 58.200 0.063 0.000 0.988 165 S CB 0.033 63.267 63.200 0.056 0.000 0.838 165 S HN 0.987 nan 8.310 nan 0.000 0.462 166 T N -2.468 112.104 114.554 0.030 0.000 3.028 166 T HA 0.310 4.660 4.350 0.000 0.000 0.262 166 T C 0.114 174.826 174.700 0.021 0.000 0.916 166 T CA -0.542 61.573 62.100 0.026 0.000 0.873 166 T CB -0.321 68.554 68.868 0.011 0.000 1.232 166 T HN 0.112 nan 8.240 nan 0.000 0.529 167 N N 4.252 122.950 118.700 -0.004 0.000 2.520 167 N HA 0.307 5.047 4.740 0.000 0.000 0.273 167 N C -2.649 172.889 175.510 0.048 0.000 1.155 167 N CA -1.284 51.757 53.050 -0.015 0.000 0.967 167 N CB 0.917 39.341 38.487 -0.105 0.000 1.092 167 N HN 0.351 nan 8.380 nan 0.000 0.457 168 P HA 0.051 nan 4.420 nan 0.000 0.271 168 P C -0.540 176.828 177.300 0.113 0.000 1.216 168 P CA 0.027 63.206 63.100 0.132 0.000 0.771 168 P CB 0.910 32.715 31.700 0.175 0.000 0.864 169 S N 2.755 118.504 115.700 0.083 0.000 2.556 169 S HA 0.677 5.147 4.470 0.000 0.000 0.271 169 S C -1.075 173.505 174.600 -0.033 0.000 1.135 169 S CA -0.790 57.406 58.200 -0.007 0.000 0.858 169 S CB 0.846 64.000 63.200 -0.076 0.000 1.114 169 S HN 0.289 nan 8.310 nan 0.000 0.468 170 I N 2.982 123.471 120.570 -0.134 0.000 2.509 170 I HA 0.485 4.655 4.170 0.000 0.000 0.293 170 I C -1.445 174.548 176.117 -0.207 0.000 1.020 170 I CA -0.637 60.642 61.300 -0.034 0.000 1.088 170 I CB 1.779 39.846 38.000 0.112 0.000 1.267 170 I HN 0.522 nan 8.210 nan 0.000 0.430 171 F N 4.682 124.760 119.950 0.214 0.000 2.427 171 F HA 0.359 4.886 4.527 -0.000 0.000 0.348 171 F C -0.525 175.449 175.800 0.289 0.000 1.125 171 F CA -0.461 57.666 58.000 0.213 0.000 0.989 171 F CB 1.308 40.393 39.000 0.142 0.000 1.165 171 F HN 0.409 nan 8.300 nan 0.000 0.442 172 W N 3.853 125.298 121.300 0.242 0.000 2.785 172 W HA 0.660 5.320 4.660 0.000 0.000 0.333 172 W C -1.293 175.338 176.519 0.187 0.000 1.062 172 W CA -0.679 56.786 57.345 0.200 0.000 1.233 172 W CB 2.022 31.592 29.460 0.183 0.000 1.413 172 W HN 0.298 nan 8.180 nan 0.000 0.489 173 T N 4.990 119.105 114.554 -0.731 0.000 2.794 173 T HA 0.230 4.580 4.350 0.000 0.000 0.280 173 T C -0.382 173.458 174.700 -1.433 0.000 0.987 173 T CA -0.616 61.027 62.100 -0.761 0.000 0.993 173 T CB 1.212 69.846 68.868 -0.391 0.000 0.939 173 T HN 0.387 nan 8.240 nan 0.000 0.449 174 E N 0.910 120.479 120.200 -1.052 0.000 2.459 174 E HA 0.266 4.616 4.350 0.000 0.000 0.264 174 E C 1.261 177.609 176.600 -0.420 0.000 1.055 174 E CA 0.957 56.876 56.400 -0.802 0.000 0.957 174 E CB 0.252 29.834 29.700 -0.197 0.000 0.952 174 E HN 0.969 nan 8.360 nan 0.000 0.448 175 G N 2.567 111.299 108.800 -0.113 0.000 2.345 175 G HA2 -0.228 3.732 3.960 0.000 0.000 0.218 175 G HA3 -0.228 3.732 3.960 0.000 0.000 0.218 175 G C 0.321 175.272 174.900 0.084 0.000 1.058 175 G CA -0.183 44.916 45.100 -0.003 0.000 0.632 175 G HN 0.506 nan 8.290 nan 0.000 0.508 176 N N 1.551 120.289 118.700 0.063 0.000 2.381 176 N HA 0.555 5.295 4.740 0.000 0.000 0.254 176 N C 0.726 176.547 175.510 0.518 0.000 1.264 176 N CA 0.425 53.616 53.050 0.235 0.000 0.942 176 N CB 0.706 39.291 38.487 0.164 0.000 1.190 176 N HN 0.856 nan 8.380 nan 0.000 0.495 177 A N 1.537 124.578 122.820 0.368 0.000 2.498 177 A HA 0.171 4.491 4.320 0.000 0.000 0.239 177 A C -1.887 175.842 177.584 0.242 0.000 1.068 177 A CA -0.801 51.390 52.037 0.257 0.000 0.766 177 A CB -0.629 18.459 19.000 0.146 0.000 1.003 177 A HN 0.449 nan 8.150 nan 0.000 0.497 178 P HA 0.077 nan 4.420 nan 0.000 0.261 178 P C -2.488 174.652 177.300 -0.266 0.000 1.183 178 P CA -0.598 62.304 63.100 -0.330 0.000 0.761 178 P CB -0.284 31.282 31.700 -0.224 0.000 0.785 179 P HA 0.084 nan 4.420 nan 0.000 0.267 179 P C -0.072 177.221 177.300 -0.012 0.000 1.200 179 P CA 0.442 63.490 63.100 -0.087 0.000 0.772 179 P CB 0.937 32.627 31.700 -0.017 0.000 0.855 180 R N 2.491 123.004 120.500 0.023 0.000 2.739 180 R HA 0.717 5.057 4.340 0.000 0.000 0.271 180 R C -1.465 174.841 176.300 0.009 0.000 1.010 180 R CA -0.797 55.279 56.100 -0.040 0.000 0.897 180 R CB 1.362 31.627 30.300 -0.059 0.000 1.236 180 R HN 0.533 nan 8.270 nan 0.000 0.466 181 M N -0.578 119.004 119.600 -0.030 0.000 2.529 181 M HA 0.344 4.824 4.480 0.000 0.000 0.291 181 M C -1.618 174.659 176.300 -0.038 0.000 1.093 181 M CA -0.577 54.724 55.300 0.001 0.000 0.890 181 M CB 1.582 34.214 32.600 0.054 0.000 1.794 181 M HN 0.273 nan 8.290 nan 0.000 0.524 182 S N 2.431 118.116 115.700 -0.025 0.000 2.616 182 S HA 0.963 5.433 4.470 0.000 0.000 0.277 182 S C -0.312 174.266 174.600 -0.037 0.000 1.234 182 S CA -0.812 57.362 58.200 -0.042 0.000 1.028 182 S CB 0.770 63.955 63.200 -0.025 0.000 0.988 182 S HN 0.905 nan 8.310 nan 0.000 0.522 183 I N -0.389 120.149 120.570 -0.052 0.000 2.686 183 I HA 0.657 4.827 4.170 0.000 0.000 0.295 183 I C -2.771 173.351 176.117 0.008 0.000 1.114 183 I CA -2.654 58.618 61.300 -0.046 0.000 1.038 183 I CB 2.423 40.351 38.000 -0.120 0.000 1.238 183 I HN 0.404 nan 8.210 nan 0.000 0.420 184 P HA 0.118 nan 4.420 nan 0.000 0.323 184 P C -0.712 176.672 177.300 0.141 0.000 1.319 184 P CA -0.013 63.144 63.100 0.094 0.000 0.741 184 P CB 0.483 32.229 31.700 0.077 0.000 1.545 185 F N 0.289 120.218 119.950 -0.035 0.000 2.377 185 F HA 0.219 4.746 4.527 0.000 0.000 0.360 185 F C 1.069 176.780 175.800 -0.148 0.000 1.147 185 F CA -0.633 57.282 58.000 -0.142 0.000 1.170 185 F CB -0.856 38.011 39.000 -0.223 0.000 1.339 185 F HN -0.065 nan 8.300 nan 0.000 0.552 186 I N 2.444 122.776 120.570 -0.397 0.000 2.252 186 I HA -0.153 4.017 4.170 0.000 0.000 0.245 186 I C 1.632 177.414 176.117 -0.558 0.000 1.102 186 I CA 0.866 61.962 61.300 -0.339 0.000 1.385 186 I CB -0.923 37.004 38.000 -0.122 0.000 1.064 186 I HN 0.550 nan 8.210 nan 0.000 0.414 187 S N 1.242 116.380 115.700 -0.937 0.000 2.711 187 S HA -0.117 4.354 4.470 0.000 0.000 0.320 187 S C 1.499 175.759 174.600 -0.566 0.000 1.240 187 S CA 0.170 57.889 58.200 -0.802 0.000 1.034 187 S CB -0.002 62.447 63.200 -1.251 0.000 0.741 187 S HN 0.369 nan 8.310 nan 0.000 0.496 188 I N 3.014 123.400 120.570 -0.307 0.000 3.428 188 I HA 0.333 4.503 4.170 0.000 0.000 0.286 188 I C 1.074 177.095 176.117 -0.160 0.000 1.287 188 I CA 0.012 61.193 61.300 -0.199 0.000 1.396 188 I CB -0.749 37.163 38.000 -0.146 0.000 1.062 188 I HN 0.515 nan 8.210 nan 0.000 0.471 189 G N 1.061 109.754 108.800 -0.180 0.000 2.557 189 G HA2 0.196 4.156 3.960 0.000 0.000 0.302 189 G HA3 0.196 4.156 3.960 0.000 0.000 0.302 189 G C -0.144 174.740 174.900 -0.028 0.000 1.311 189 G CA -0.598 44.434 45.100 -0.114 0.000 1.030 189 G HN 0.195 nan 8.290 nan 0.000 0.509 190 N N -0.288 118.376 118.700 -0.059 0.000 2.461 190 N HA 0.390 5.130 4.740 0.000 0.000 0.188 190 N C 0.193 175.655 175.510 -0.080 0.000 1.134 190 N CA 0.904 53.916 53.050 -0.063 0.000 0.878 190 N CB 0.557 38.920 38.487 -0.208 0.000 0.972 190 N HN 0.708 nan 8.380 nan 0.000 0.456 191 A N -0.767 122.091 122.820 0.064 0.000 2.590 191 A HA 0.393 4.713 4.320 0.000 0.000 0.296 191 A C -1.585 176.122 177.584 0.206 0.000 1.050 191 A CA -0.830 51.290 52.037 0.140 0.000 0.697 191 A CB 0.268 19.195 19.000 -0.122 0.000 1.277 191 A HN 0.030 nan 8.150 nan 0.000 0.411 192 Y N 0.750 121.236 120.300 0.311 0.000 2.578 192 Y HA 0.410 4.960 4.550 0.000 0.000 0.339 192 Y C 1.350 177.373 175.900 0.205 0.000 1.231 192 Y CA 0.845 59.011 58.100 0.110 0.000 1.461 192 Y CB 0.970 39.421 38.460 -0.016 0.000 1.323 192 Y HN 0.607 nan 8.280 nan 0.000 0.590 193 S N 2.575 118.469 115.700 0.323 0.000 2.498 193 S HA 0.319 4.789 4.470 0.000 0.000 0.317 193 S C 0.516 175.255 174.600 0.233 0.000 1.090 193 S CA -0.819 57.574 58.200 0.322 0.000 1.089 193 S CB 0.253 63.610 63.200 0.260 0.000 0.997 193 S HN 0.681 nan 8.310 nan 0.000 0.470 194 N N 3.099 121.906 118.700 0.179 0.000 2.415 194 N HA 0.144 4.884 4.740 0.000 0.000 0.176 194 N C -0.844 174.445 175.510 -0.367 0.000 1.042 194 N CA 0.787 53.825 53.050 -0.021 0.000 0.902 194 N CB 0.111 38.552 38.487 -0.077 0.000 0.986 194 N HN 0.516 nan 8.380 nan 0.000 0.447 195 F N -0.279 119.757 119.950 0.143 0.000 2.547 195 F HA 0.266 4.793 4.527 -0.000 0.000 0.316 195 F C -0.843 175.042 175.800 0.143 0.000 1.121 195 F CA -1.048 57.011 58.000 0.100 0.000 0.911 195 F CB 1.479 40.487 39.000 0.015 0.000 1.179 195 F HN -0.176 nan 8.300 nan 0.000 0.443 196 Y N 2.817 123.172 120.300 0.092 0.000 2.594 196 Y HA 0.305 4.855 4.550 0.000 0.000 0.338 196 Y C -0.393 175.412 175.900 -0.159 0.000 1.019 196 Y CA -1.736 56.358 58.100 -0.010 0.000 1.306 196 Y CB 0.721 39.143 38.460 -0.064 0.000 1.094 196 Y HN 0.598 nan 8.280 nan 0.000 0.534 197 D N 3.306 123.512 120.400 -0.324 0.000 2.767 197 D HA 0.418 5.058 4.640 0.000 0.000 0.231 197 D C 0.254 176.253 176.300 -0.502 0.000 1.105 197 D CA 0.808 54.603 54.000 -0.342 0.000 1.024 197 D CB -0.405 40.352 40.800 -0.072 0.000 1.123 197 D HN 0.750 nan 8.370 nan 0.000 0.470 198 G N -0.012 108.179 108.800 -1.015 0.000 2.682 198 G HA2 0.516 4.476 3.960 0.000 0.000 0.303 198 G HA3 0.516 4.476 3.960 0.000 0.000 0.303 198 G C -1.484 173.054 174.900 -0.603 0.000 1.341 198 G CA -0.988 43.616 45.100 -0.827 0.000 0.784 198 G HN 0.187 nan 8.290 nan 0.000 0.497 199 W N -0.962 120.364 121.300 0.044 0.000 2.869 199 W HA 0.553 5.213 4.660 0.000 0.000 0.345 199 W C 1.486 178.151 176.519 0.243 0.000 1.191 199 W CA 0.140 57.613 57.345 0.213 0.000 1.104 199 W CB 1.764 31.330 29.460 0.177 0.000 1.471 199 W HN 0.606 nan 8.180 nan 0.000 0.612 200 S N -1.076 114.909 115.700 0.476 0.000 2.470 200 S HA 0.088 4.558 4.470 0.000 0.000 0.222 200 S C 0.000 174.569 174.600 -0.053 0.000 1.024 200 S CA 0.509 58.832 58.200 0.205 0.000 0.931 200 S CB -0.442 62.898 63.200 0.233 0.000 0.791 200 S HN 0.444 nan 8.310 nan 0.000 0.513 201 H N -0.293 118.785 119.070 0.013 0.000 2.499 201 H HA 0.537 5.093 4.556 0.000 0.000 0.340 201 H C 0.014 175.264 175.328 -0.131 0.000 1.148 201 H CA -1.173 54.791 56.048 -0.140 0.000 1.215 201 H CB 0.615 30.359 29.762 -0.031 0.000 1.529 201 H HN 0.043 nan 8.280 nan 0.000 0.510 202 F N 0.071 120.117 119.950 0.160 0.000 2.365 202 F HA -0.138 4.389 4.527 0.000 0.000 0.300 202 F C 2.167 178.001 175.800 0.057 0.000 1.090 202 F CA 1.043 59.106 58.000 0.105 0.000 1.408 202 F CB -0.412 38.629 39.000 0.067 0.000 1.060 202 F HN 0.481 nan 8.300 nan 0.000 0.534 203 S N -0.467 115.343 115.700 0.184 0.000 2.720 203 S HA 0.002 4.472 4.470 0.000 0.000 0.222 203 S C 0.581 175.096 174.600 -0.143 0.000 0.958 203 S CA -0.165 58.057 58.200 0.036 0.000 0.943 203 S CB -0.806 62.406 63.200 0.019 0.000 0.779 203 S HN 0.503 nan 8.310 nan 0.000 0.526 204 Q N 0.788 120.476 119.800 -0.187 0.000 2.460 204 Q HA -0.217 4.123 4.340 0.000 0.000 0.311 204 Q C -0.453 174.738 176.000 -1.348 0.000 1.396 204 Q CA 0.832 56.214 55.803 -0.701 0.000 0.838 204 Q CB -2.016 26.416 28.738 -0.509 0.000 1.140 204 Q HN 1.039 nan 8.270 nan 0.000 0.415 205 N N -2.582 115.654 118.700 -0.773 0.000 3.106 205 N HA 0.788 5.528 4.740 0.000 0.000 0.253 205 N C 0.331 175.840 175.510 -0.001 0.000 1.506 205 N CA -0.148 52.519 53.050 -0.639 0.000 0.876 205 N CB 0.732 38.955 38.487 -0.441 0.000 1.452 205 N HN 0.261 nan 8.380 nan 0.000 0.542 206 G N -1.100 107.734 108.800 0.057 0.000 2.754 206 G HA2 -0.144 3.816 3.960 0.000 0.000 0.241 206 G HA3 -0.144 3.816 3.960 0.000 0.000 0.241 206 G C -1.256 173.866 174.900 0.370 0.000 1.281 206 G CA -0.111 45.051 45.100 0.102 0.000 0.971 206 G HN 1.032 nan 8.290 nan 0.000 0.569 207 V N 1.257 121.414 119.914 0.404 0.000 2.644 207 V HA 0.617 4.737 4.120 0.000 0.000 0.295 207 V C -0.266 176.043 176.094 0.358 0.000 1.053 207 V CA -0.058 62.441 62.300 0.332 0.000 0.987 207 V CB 1.477 33.432 31.823 0.221 0.000 1.006 207 V HN 0.953 nan 8.190 nan 0.000 0.472 208 Y N 2.846 123.140 120.300 -0.010 0.000 2.361 208 Y HA 0.707 5.257 4.550 0.000 0.000 0.337 208 Y C 0.297 176.109 175.900 -0.147 0.000 0.965 208 Y CA 0.336 58.209 58.100 -0.378 0.000 1.091 208 Y CB 1.318 39.259 38.460 -0.865 0.000 1.182 208 Y HN 1.059 nan 8.280 nan 0.000 0.450 209 G N 4.253 112.661 108.800 -0.652 0.000 2.512 209 G HA2 -0.360 3.600 3.960 0.000 0.000 0.210 209 G HA3 -0.360 3.600 3.960 0.000 0.000 0.210 209 G C 0.116 175.046 174.900 0.051 0.000 1.295 209 G CA 0.097 44.968 45.100 -0.380 0.000 0.934 209 G HN 0.892 nan 8.290 nan 0.000 0.554 210 Y N 1.796 122.061 120.300 -0.058 0.000 1.967 210 Y HA -0.288 4.262 4.550 0.000 0.000 0.260 210 Y C 2.958 178.834 175.900 -0.040 0.000 1.181 210 Y CA 3.369 61.442 58.100 -0.045 0.000 1.097 210 Y CB -0.546 37.864 38.460 -0.083 0.000 0.934 210 Y HN 0.528 nan 8.280 nan 0.000 0.492 211 N N 0.271 119.076 118.700 0.174 0.000 2.417 211 N HA -0.188 4.552 4.740 0.000 0.000 0.187 211 N C 1.672 177.174 175.510 -0.013 0.000 1.027 211 N CA 1.119 54.212 53.050 0.072 0.000 0.891 211 N CB -0.691 37.870 38.487 0.123 0.000 0.956 211 N HN 0.577 nan 8.380 nan 0.000 0.442 212 A N -0.010 122.814 122.820 0.006 0.000 2.015 212 A HA -0.026 4.294 4.320 0.000 0.000 0.219 212 A C 1.848 179.357 177.584 -0.125 0.000 1.163 212 A CA 1.253 53.309 52.037 0.031 0.000 0.646 212 A CB -0.122 19.002 19.000 0.206 0.000 0.806 212 A HN 0.351 nan 8.150 nan 0.000 0.448 213 L N -4.388 116.666 121.223 -0.281 0.000 2.885 213 L HA 0.464 4.804 4.340 0.000 0.000 0.251 213 L C -0.186 176.477 176.870 -0.344 0.000 1.071 213 L CA -0.374 54.249 54.840 -0.361 0.000 0.956 213 L CB -0.794 40.919 42.059 -0.576 0.000 1.483 213 L HN -0.055 nan 8.230 nan 0.000 0.525 214 N N 2.740 121.155 118.700 -0.476 0.000 2.483 214 N HA 0.289 5.029 4.740 0.000 0.000 0.264 214 N C -0.349 174.991 175.510 -0.283 0.000 1.197 214 N CA 0.335 53.091 53.050 -0.489 0.000 0.927 214 N CB 0.055 37.917 38.487 -1.041 0.000 1.065 214 N HN 0.334 nan 8.380 nan 0.000 0.461 215 N N 2.721 121.305 118.700 -0.194 0.000 2.839 215 N HA 0.069 4.809 4.740 0.000 0.000 0.230 215 N C -0.684 174.769 175.510 -0.095 0.000 1.388 215 N CA -0.205 52.767 53.050 -0.129 0.000 0.747 215 N CB 0.344 38.759 38.487 -0.119 0.000 1.411 215 N HN 0.354 nan 8.380 nan 0.000 0.556 216 M N 0.740 120.291 119.600 -0.081 0.000 2.563 216 M HA 0.277 4.757 4.480 0.000 0.000 0.231 216 M C 1.274 177.613 176.300 0.064 0.000 1.136 216 M CA 0.150 55.435 55.300 -0.025 0.000 1.026 216 M CB -1.357 31.204 32.600 -0.065 0.000 1.597 216 M HN 0.592 nan 8.290 nan 0.000 0.495 217 G N 1.468 110.247 108.800 -0.035 0.000 2.615 217 G HA2 -0.186 3.774 3.960 0.000 0.000 0.218 217 G HA3 -0.186 3.774 3.960 0.000 0.000 0.218 217 G C -0.651 174.184 174.900 -0.107 0.000 1.339 217 G CA -0.801 44.250 45.100 -0.083 0.000 0.884 217 G HN 0.377 nan 8.290 nan 0.000 0.559 218 K N -1.153 119.175 120.400 -0.120 0.000 2.350 218 K HA 0.787 5.107 4.320 0.000 0.000 0.241 218 K C -1.218 175.433 176.600 0.086 0.000 0.994 218 K CA -0.928 55.325 56.287 -0.057 0.000 0.839 218 K CB 2.427 34.982 32.500 0.093 0.000 1.244 218 K HN 0.617 nan 8.250 nan 0.000 0.443 219 L N 1.680 122.984 121.223 0.135 0.000 2.409 219 L HA 0.462 4.802 4.340 0.000 0.000 0.272 219 L C -1.909 175.081 176.870 0.200 0.000 0.980 219 L CA -0.395 54.607 54.840 0.270 0.000 0.826 219 L CB 1.107 43.395 42.059 0.383 0.000 1.268 219 L HN 0.484 nan 8.230 nan 0.000 0.407 220 Y N 3.124 123.424 120.300 0.000 0.000 2.468 220 Y HA 0.882 5.432 4.550 0.000 0.000 0.342 220 Y C 0.208 176.171 175.900 0.106 0.000 1.021 220 Y CA -0.389 57.721 58.100 0.017 0.000 1.079 220 Y CB 2.257 40.574 38.460 -0.237 0.000 1.226 220 Y HN 0.758 nan 8.280 nan 0.000 0.460 221 A N 2.921 125.882 122.820 0.236 0.000 2.527 221 A HA 1.026 5.346 4.320 0.000 0.000 0.293 221 A C -0.955 176.582 177.584 -0.078 0.000 1.117 221 A CA -0.849 51.188 52.037 0.001 0.000 0.723 221 A CB 2.410 21.175 19.000 -0.392 0.000 1.313 221 A HN 0.906 nan 8.150 nan 0.000 0.411 222 R N -0.188 120.229 120.500 -0.137 0.000 2.829 222 R HA 0.451 4.791 4.340 0.000 0.000 0.284 222 R C -1.908 174.513 176.300 0.203 0.000 1.006 222 R CA -0.924 55.186 56.100 0.017 0.000 0.844 222 R CB 0.269 30.310 30.300 -0.433 0.000 1.309 222 R HN 0.693 nan 8.270 nan 0.000 0.494 223 H N 0.350 119.557 119.070 0.229 0.000 2.489 223 H HA 0.236 4.792 4.556 0.000 0.000 0.322 223 H C 1.087 176.399 175.328 -0.025 0.000 1.091 223 H CA -0.118 55.994 56.048 0.107 0.000 1.291 223 H CB 2.057 31.855 29.762 0.060 0.000 1.436 223 H HN 0.548 nan 8.280 nan 0.000 0.480 224 V N -0.162 119.793 119.914 0.068 0.000 3.306 224 V HA 0.048 4.168 4.120 0.000 0.000 0.264 224 V C 0.285 176.390 176.094 0.019 0.000 1.149 224 V CA 0.036 62.360 62.300 0.039 0.000 1.143 224 V CB -0.704 31.186 31.823 0.112 0.000 0.767 224 V HN 0.481 nan 8.190 nan 0.000 0.476 225 N N 1.750 120.466 118.700 0.026 0.000 2.513 225 N HA 0.192 4.932 4.740 0.000 0.000 0.268 225 N C 0.789 176.295 175.510 -0.006 0.000 1.180 225 N CA 0.190 53.239 53.050 -0.001 0.000 0.948 225 N CB 1.219 39.699 38.487 -0.012 0.000 1.083 225 N HN 0.338 nan 8.380 nan 0.000 0.455 226 K N 0.949 121.338 120.400 -0.017 0.000 2.001 226 K HA -0.132 4.188 4.320 0.000 0.000 0.214 226 K C 0.011 176.596 176.600 -0.025 0.000 1.050 226 K CA 1.610 57.886 56.287 -0.018 0.000 0.934 226 K CB 0.178 32.667 32.500 -0.020 0.000 0.718 226 K HN 0.742 nan 8.250 nan 0.000 0.443 227 D N -2.406 117.971 120.400 -0.039 0.000 2.683 227 D HA 0.103 4.743 4.640 0.000 0.000 0.246 227 D C -1.543 174.715 176.300 -0.069 0.000 1.238 227 D CA -0.393 53.575 54.000 -0.053 0.000 0.759 227 D CB 1.710 42.483 40.800 -0.044 0.000 1.349 227 D HN 0.050 nan 8.370 nan 0.000 0.426 228 T N 2.672 117.178 114.554 -0.080 0.000 2.859 228 T HA 0.401 4.751 4.350 0.000 0.000 0.281 228 T C -1.715 172.911 174.700 -0.123 0.000 1.005 228 T CA -1.252 60.796 62.100 -0.086 0.000 1.025 228 T CB 1.977 70.804 68.868 -0.069 0.000 0.977 228 T HN 0.200 nan 8.240 nan 0.000 0.458 229 P HA -0.081 nan 4.420 nan 0.000 0.214 229 P C -0.391 176.611 177.300 -0.497 0.000 1.163 229 P CA 1.435 64.289 63.100 -0.410 0.000 0.889 229 P CB 0.076 31.455 31.700 -0.536 0.000 0.790 230 Y N -2.417 117.874 120.300 -0.016 0.000 2.509 230 Y HA 0.474 5.024 4.550 0.000 0.000 0.341 230 Y C 0.675 176.570 175.900 -0.008 0.000 1.038 230 Y CA -1.646 56.448 58.100 -0.011 0.000 1.089 230 Y CB 0.196 38.651 38.460 -0.007 0.000 1.241 230 Y HN -0.281 nan 8.280 nan 0.000 0.468 231 Q N 2.189 122.094 119.800 0.175 0.000 2.283 231 Q HA 0.202 4.542 4.340 0.000 0.000 0.301 231 Q C -1.282 174.787 176.000 0.114 0.000 1.063 231 Q CA 1.006 56.881 55.803 0.120 0.000 0.952 231 Q CB 0.148 28.956 28.738 0.115 0.000 1.166 231 Q HN 0.664 nan 8.270 nan 0.000 0.381 232 M N 1.980 121.625 119.600 0.076 0.000 2.593 232 M HA 0.526 5.006 4.480 0.000 0.000 0.290 232 M C -0.931 175.329 176.300 -0.066 0.000 1.244 232 M CA -0.844 54.463 55.300 0.012 0.000 0.857 232 M CB 2.707 35.293 32.600 -0.023 0.000 1.738 232 M HN 0.788 nan 8.290 nan 0.000 0.461 233 S N 0.227 115.821 115.700 -0.176 0.000 2.569 233 S HA 0.853 5.323 4.470 0.000 0.000 0.280 233 S C -1.113 173.310 174.600 -0.295 0.000 1.111 233 S CA -0.724 57.216 58.200 -0.432 0.000 0.887 233 S CB 2.134 64.807 63.200 -0.878 0.000 1.095 233 S HN 0.596 nan 8.310 nan 0.000 0.476 234 S N 0.761 116.205 115.700 -0.426 0.000 2.542 234 S HA 0.774 5.244 4.470 0.000 0.000 0.293 234 S C -1.041 173.295 174.600 -0.440 0.000 1.089 234 S CA -0.717 57.233 58.200 -0.417 0.000 0.961 234 S CB 1.899 64.763 63.200 -0.559 0.000 1.062 234 S HN 0.807 nan 8.310 nan 0.000 0.483 235 T N 2.424 116.838 114.554 -0.234 0.000 2.815 235 T HA 0.475 4.825 4.350 0.000 0.000 0.289 235 T C -0.518 174.132 174.700 -0.084 0.000 1.000 235 T CA -0.304 61.716 62.100 -0.135 0.000 0.958 235 T CB 0.562 69.348 68.868 -0.137 0.000 0.944 235 T HN 0.572 nan 8.240 nan 0.000 0.442 236 I N 3.738 124.300 120.570 -0.013 0.000 2.353 236 I HA 0.540 4.710 4.170 0.000 0.000 0.293 236 I C -0.530 175.503 176.117 -0.141 0.000 0.992 236 I CA -0.895 60.376 61.300 -0.049 0.000 1.268 236 I CB 0.627 38.618 38.000 -0.016 0.000 1.387 236 I HN 0.484 nan 8.210 nan 0.000 0.478 237 R N 6.191 126.626 120.500 -0.108 0.000 2.393 237 R HA 0.529 4.869 4.340 0.000 0.000 0.315 237 R C -1.239 174.928 176.300 -0.222 0.000 0.952 237 R CA -0.738 55.210 56.100 -0.254 0.000 0.842 237 R CB 2.119 32.289 30.300 -0.216 0.000 1.163 237 R HN 0.396 nan 8.270 nan 0.000 0.450 238 V N 4.160 123.861 119.914 -0.356 0.000 2.509 238 V HA 0.310 4.430 4.120 0.000 0.000 0.284 238 V C -0.686 175.055 176.094 -0.588 0.000 1.047 238 V CA -0.424 61.751 62.300 -0.208 0.000 0.952 238 V CB 0.666 32.410 31.823 -0.133 0.000 0.988 238 V HN 0.575 nan 8.190 nan 0.000 0.469 239 Y N 3.706 123.914 120.300 -0.153 0.000 2.409 239 Y HA 0.602 5.152 4.550 0.000 0.000 0.343 239 Y C -0.217 175.775 175.900 0.153 0.000 0.973 239 Y CA -0.707 57.325 58.100 -0.112 0.000 1.064 239 Y CB 1.852 40.240 38.460 -0.121 0.000 1.207 239 Y HN 0.473 nan 8.280 nan 0.000 0.452 240 F N 2.590 122.553 119.950 0.022 0.000 2.469 240 F HA 0.494 5.021 4.527 0.000 0.000 0.332 240 F C 0.003 175.784 175.800 -0.031 0.000 1.103 240 F CA -1.190 56.809 58.000 -0.001 0.000 0.979 240 F CB 1.951 40.976 39.000 0.042 0.000 1.137 240 F HN 0.236 nan 8.300 nan 0.000 0.463 241 K N 6.156 126.609 120.400 0.088 0.000 2.756 241 K HA 0.282 4.602 4.320 0.000 0.000 0.218 241 K C -2.954 173.559 176.600 -0.145 0.000 1.057 241 K CA -1.796 54.471 56.287 -0.034 0.000 1.056 241 K CB 1.517 33.985 32.500 -0.053 0.000 1.235 241 K HN 0.158 nan 8.250 nan 0.000 0.547 242 P HA -0.000 nan 4.420 nan 0.000 0.268 242 P C -1.360 175.723 177.300 -0.362 0.000 1.205 242 P CA 0.154 62.920 63.100 -0.556 0.000 0.771 242 P CB 0.731 31.614 31.700 -1.363 0.000 0.858 243 K N 1.243 121.469 120.400 -0.290 0.000 2.508 243 K HA 0.409 4.729 4.320 0.000 0.000 0.260 243 K C -0.639 175.862 176.600 -0.164 0.000 0.949 243 K CA -1.033 55.097 56.287 -0.261 0.000 0.834 243 K CB 1.031 33.284 32.500 -0.412 0.000 1.365 243 K HN 0.529 nan 8.250 nan 0.000 0.437 244 H N 0.462 119.536 119.070 0.006 0.000 2.882 244 H HA -0.120 4.436 4.556 0.000 0.000 0.314 244 H C -0.481 174.871 175.328 0.039 0.000 1.270 244 H CA 0.124 56.182 56.048 0.016 0.000 1.165 244 H CB -1.577 28.204 29.762 0.032 0.000 1.436 244 H HN 0.459 nan 8.280 nan 0.000 0.431 245 I N 1.162 121.796 120.570 0.106 0.000 2.720 245 I HA 0.271 4.441 4.170 0.000 0.000 0.287 245 I C 0.821 176.891 176.117 -0.079 0.000 1.090 245 I CA 0.162 61.501 61.300 0.066 0.000 1.384 245 I CB 0.697 38.673 38.000 -0.040 0.000 1.420 245 I HN 0.184 nan 8.210 nan 0.000 0.575 246 R N 4.179 124.572 120.500 -0.178 0.000 2.522 246 R HA 0.585 4.925 4.340 0.000 0.000 0.283 246 R C -1.502 174.313 176.300 -0.807 0.000 1.074 246 R CA -0.656 55.111 56.100 -0.555 0.000 0.925 246 R CB 2.087 32.044 30.300 -0.571 0.000 1.205 246 R HN 0.531 nan 8.270 nan 0.000 0.436 247 V N -0.883 118.419 119.914 -1.019 0.000 2.876 247 V HA 0.794 4.914 4.120 0.000 0.000 0.312 247 V C -0.885 174.779 176.094 -0.716 0.000 1.085 247 V CA -0.943 60.892 62.300 -0.776 0.000 0.945 247 V CB 3.209 34.427 31.823 -1.007 0.000 1.017 247 V HN 0.597 nan 8.190 nan 0.000 0.428 248 W N 0.504 121.904 121.300 0.167 0.000 2.962 248 W HA 0.661 5.321 4.660 -0.000 0.000 0.341 248 W C -0.465 176.242 176.519 0.313 0.000 1.155 248 W CA -0.968 56.522 57.345 0.242 0.000 1.165 248 W CB 2.032 31.652 29.460 0.266 0.000 1.435 248 W HN 0.783 nan 8.180 nan 0.000 0.546 249 V N 1.817 122.020 119.914 0.482 0.000 5.384 249 V HA -0.231 3.889 4.120 0.000 0.000 0.326 249 V C -1.786 174.457 176.094 0.248 0.000 0.689 249 V CA -0.239 62.249 62.300 0.314 0.000 1.241 249 V CB -1.549 30.440 31.823 0.277 0.000 1.471 249 V HN 0.251 nan 8.190 nan 0.000 0.451 250 P HA 0.495 nan 4.420 nan 0.000 0.274 250 P C -0.270 177.009 177.300 -0.034 0.000 1.237 250 P CA -0.279 62.851 63.100 0.049 0.000 0.793 250 P CB 1.063 32.780 31.700 0.029 0.000 0.977 251 R N -0.092 120.334 120.500 -0.123 0.000 2.734 251 R HA 0.655 4.995 4.340 0.000 0.000 0.271 251 R C -3.012 173.206 176.300 -0.137 0.000 1.021 251 R CA -2.364 53.663 56.100 -0.123 0.000 0.893 251 R CB -0.627 29.580 30.300 -0.155 0.000 1.244 251 R HN 0.109 nan 8.270 nan 0.000 0.464 252 P HA 0.117 nan 4.420 nan 0.000 0.261 252 P C -2.290 174.948 177.300 -0.104 0.000 1.183 252 P CA -0.478 62.553 63.100 -0.115 0.000 0.761 252 P CB -0.030 31.598 31.700 -0.119 0.000 0.785 253 P HA 0.106 nan 4.420 nan 0.000 0.269 253 P C -0.136 177.124 177.300 -0.066 0.000 1.217 253 P CA -0.266 62.804 63.100 -0.050 0.000 0.783 253 P CB 0.473 32.146 31.700 -0.044 0.000 0.898 254 R N 1.869 122.343 120.500 -0.043 0.000 2.502 254 R HA 0.031 4.371 4.340 0.000 0.000 0.292 254 R C 0.511 176.705 176.300 -0.175 0.000 0.998 254 R CA 0.386 56.401 56.100 -0.141 0.000 1.056 254 R CB -0.571 29.590 30.300 -0.231 0.000 0.939 254 R HN 0.401 nan 8.270 nan 0.000 0.411 255 L N 2.473 123.570 121.223 -0.210 0.000 2.349 255 L HA 0.375 4.715 4.340 0.000 0.000 0.200 255 L C -0.041 176.723 176.870 -0.177 0.000 1.064 255 L CA 1.024 55.761 54.840 -0.172 0.000 0.821 255 L CB -0.032 41.928 42.059 -0.166 0.000 1.027 255 L HN 0.547 nan 8.230 nan 0.000 0.476 256 S N 1.289 116.854 115.700 -0.225 0.000 2.565 256 S HA 0.372 4.842 4.470 0.000 0.000 0.274 256 S C -2.370 172.117 174.600 -0.189 0.000 1.309 256 S CA -0.850 57.267 58.200 -0.138 0.000 1.043 256 S CB 0.759 63.926 63.200 -0.055 0.000 0.939 256 S HN 0.115 nan 8.310 nan 0.000 0.504 257 P HA 0.086 nan 4.420 nan 0.000 0.268 257 P C -0.915 176.334 177.300 -0.085 0.000 1.208 257 P CA -0.050 62.987 63.100 -0.105 0.000 0.777 257 P CB 0.199 31.894 31.700 -0.008 0.000 0.875 258 Y N 1.242 121.572 120.300 0.050 0.000 2.377 258 Y HA 0.125 4.675 4.550 0.000 0.000 0.330 258 Y C 1.562 177.494 175.900 0.052 0.000 1.108 258 Y CA 0.483 58.616 58.100 0.055 0.000 1.308 258 Y CB -0.021 38.455 38.460 0.025 0.000 1.216 258 Y HN 0.296 nan 8.280 nan 0.000 0.518 259 I N 1.181 121.891 120.570 0.234 0.000 2.900 259 I HA 0.034 4.204 4.170 0.000 0.000 0.251 259 I C 0.366 176.554 176.117 0.119 0.000 1.102 259 I CA 0.339 61.725 61.300 0.143 0.000 1.457 259 I CB 0.121 38.190 38.000 0.115 0.000 1.285 259 I HN 0.304 nan 8.210 nan 0.000 0.459 260 K N 1.072 121.547 120.400 0.125 0.000 2.166 260 K HA 0.327 4.647 4.320 0.000 0.000 0.245 260 K C 0.513 177.147 176.600 0.057 0.000 0.967 260 K CA -0.151 56.187 56.287 0.085 0.000 0.863 260 K CB 1.705 34.256 32.500 0.085 0.000 1.107 260 K HN 0.064 nan 8.250 nan 0.000 0.436 261 S N -1.714 113.997 115.700 0.017 0.000 2.557 261 S HA -0.026 4.444 4.470 0.000 0.000 0.223 261 S C 1.076 175.651 174.600 -0.041 0.000 0.969 261 S CA 0.320 58.492 58.200 -0.047 0.000 0.927 261 S CB -0.097 63.078 63.200 -0.041 0.000 0.806 261 S HN 0.526 nan 8.310 nan 0.000 0.489 262 S N 0.961 116.673 115.700 0.020 0.000 2.505 262 S HA 0.267 4.737 4.470 0.000 0.000 0.216 262 S C 0.309 174.952 174.600 0.072 0.000 1.018 262 S CA -0.085 58.145 58.200 0.051 0.000 0.911 262 S CB -0.422 62.823 63.200 0.075 0.000 0.818 262 S HN 0.733 nan 8.310 nan 0.000 0.497 263 N N 0.116 118.866 118.700 0.084 0.000 3.157 263 N HA 0.422 5.162 4.740 0.000 0.000 0.291 263 N C -0.151 175.461 175.510 0.170 0.000 1.515 263 N CA -0.432 52.692 53.050 0.124 0.000 0.807 263 N CB 1.151 39.733 38.487 0.158 0.000 1.672 263 N HN 0.180 nan 8.380 nan 0.000 0.592 264 V N -3.279 116.775 119.914 0.234 0.000 3.342 264 V HA 0.412 4.532 4.120 0.000 0.000 0.322 264 V C -0.087 176.231 176.094 0.374 0.000 1.370 264 V CA -0.657 61.836 62.300 0.321 0.000 1.170 264 V CB -1.376 30.661 31.823 0.358 0.000 1.101 264 V HN 0.476 nan 8.190 nan 0.000 0.442 265 N N 3.118 121.974 118.700 0.261 0.000 2.292 265 N HA 0.262 5.002 4.740 0.000 0.000 0.242 265 N C -0.510 175.152 175.510 0.253 0.000 1.243 265 N CA 1.070 54.219 53.050 0.165 0.000 0.851 265 N CB 0.472 39.002 38.487 0.072 0.000 1.093 265 N HN 0.763 nan 8.380 nan 0.000 0.450 266 F N -1.521 118.460 119.950 0.051 0.000 2.773 266 F HA 0.484 5.011 4.527 0.000 0.000 0.314 266 F C -1.128 174.681 175.800 0.015 0.000 1.160 266 F CA -1.332 56.683 58.000 0.024 0.000 0.920 266 F CB 1.075 40.077 39.000 0.003 0.000 1.323 266 F HN 0.103 nan 8.300 nan 0.000 0.457 267 N N 0.932 119.746 118.700 0.190 0.000 2.362 267 N HA 0.412 5.152 4.740 0.000 0.000 0.298 267 N C -2.958 172.699 175.510 0.244 0.000 1.048 267 N CA -1.677 51.425 53.050 0.086 0.000 0.858 267 N CB 1.797 40.319 38.487 0.058 0.000 1.218 267 N HN 0.313 nan 8.380 nan 0.000 0.488 268 P HA -0.024 nan 4.420 nan 0.000 0.253 268 P C -0.503 176.872 177.300 0.125 0.000 1.170 268 P CA 0.780 63.997 63.100 0.194 0.000 0.806 268 P CB 0.040 31.801 31.700 0.102 0.000 0.775 269 T N 3.026 117.648 114.554 0.112 0.000 2.929 269 T HA 0.266 4.616 4.350 0.000 0.000 0.284 269 T C 0.372 175.082 174.700 0.017 0.000 1.014 269 T CA -0.773 61.353 62.100 0.044 0.000 1.051 269 T CB 0.599 69.474 68.868 0.011 0.000 1.028 269 T HN 0.204 nan 8.240 nan 0.000 0.485 270 N N 1.793 120.497 118.700 0.006 0.000 2.479 270 N HA 0.112 4.852 4.740 0.000 0.000 0.257 270 N C 1.368 176.870 175.510 -0.014 0.000 1.232 270 N CA -0.152 52.898 53.050 -0.000 0.000 0.920 270 N CB 0.825 39.312 38.487 -0.000 0.000 1.105 270 N HN 0.488 nan 8.380 nan 0.000 0.444 271 L N 0.005 121.219 121.223 -0.014 0.000 2.131 271 L HA -0.102 4.238 4.340 0.000 0.000 0.210 271 L C 1.369 178.226 176.870 -0.022 0.000 1.092 271 L CA 1.101 55.927 54.840 -0.023 0.000 0.759 271 L CB -0.261 41.787 42.059 -0.018 0.000 0.903 271 L HN 0.633 nan 8.230 nan 0.000 0.435 272 T N -2.786 111.760 114.554 -0.013 0.000 2.652 272 T HA 0.105 4.455 4.350 0.000 0.000 0.303 272 T C -1.661 173.038 174.700 -0.002 0.000 1.738 272 T CA -0.898 61.196 62.100 -0.009 0.000 0.969 272 T CB 0.903 69.767 68.868 -0.007 0.000 1.778 272 T HN -0.077 nan 8.240 nan 0.000 0.494 273 D N 1.807 122.208 120.400 0.002 0.000 2.368 273 D HA 0.279 4.919 4.640 0.000 0.000 0.240 273 D C 0.603 176.910 176.300 0.012 0.000 1.169 273 D CA 0.036 54.040 54.000 0.007 0.000 0.906 273 D CB 0.794 41.600 40.800 0.011 0.000 1.187 273 D HN 0.719 nan 8.370 nan 0.000 0.435 274 E N -0.133 120.073 120.200 0.010 0.000 2.504 274 E HA 0.662 5.012 4.350 0.000 0.000 0.253 274 E C -0.138 176.474 176.600 0.021 0.000 1.151 274 E CA -0.942 55.464 56.400 0.010 0.000 0.972 274 E CB 1.326 31.025 29.700 -0.003 0.000 1.247 274 E HN 0.513 nan 8.360 nan 0.000 0.519 275 R N -1.202 119.306 120.500 0.013 0.000 2.728 275 R HA 0.288 4.628 4.340 0.000 0.000 0.274 275 R C -0.037 176.231 176.300 -0.053 0.000 1.032 275 R CA -0.516 55.592 56.100 0.013 0.000 0.866 275 R CB 0.459 30.844 30.300 0.142 0.000 1.263 275 R HN 0.454 nan 8.270 nan 0.000 0.475 276 S N 0.612 116.185 115.700 -0.211 0.000 2.404 276 S HA -0.209 4.261 4.470 0.000 0.000 0.230 276 S C 0.789 175.350 174.600 -0.065 0.000 1.046 276 S CA 1.920 59.978 58.200 -0.237 0.000 1.135 276 S CB -0.457 62.424 63.200 -0.532 0.000 1.056 276 S HN 0.809 nan 8.310 nan 0.000 0.426 277 S N -0.526 115.194 115.700 0.033 0.000 2.671 277 S HA 0.504 4.974 4.470 0.000 0.000 0.277 277 S C 0.813 175.471 174.600 0.096 0.000 1.165 277 S CA -0.494 57.740 58.200 0.057 0.000 0.822 277 S CB 0.825 64.055 63.200 0.050 0.000 1.150 277 S HN 0.394 nan 8.310 nan 0.000 0.479 278 I N -1.051 119.556 120.570 0.061 0.000 2.567 278 I HA -0.028 4.142 4.170 0.000 0.000 0.257 278 I C 1.700 177.851 176.117 0.057 0.000 1.184 278 I CA 1.662 62.993 61.300 0.052 0.000 1.451 278 I CB -1.132 36.886 38.000 0.031 0.000 1.089 278 I HN 0.809 nan 8.210 nan 0.000 0.441 279 T N -2.878 111.719 114.554 0.071 0.000 3.105 279 T HA 0.106 4.456 4.350 0.000 0.000 0.253 279 T C 0.325 175.077 174.700 0.087 0.000 1.047 279 T CA -0.385 61.749 62.100 0.058 0.000 0.944 279 T CB -0.612 68.284 68.868 0.046 0.000 1.016 279 T HN 0.380 nan 8.240 nan 0.000 0.544 280 Y N 2.275 122.574 120.300 -0.002 0.000 2.402 280 Y HA 0.498 5.048 4.550 0.000 0.000 0.333 280 Y C -0.947 174.952 175.900 -0.002 0.000 1.076 280 Y CA -1.315 56.784 58.100 -0.002 0.000 1.299 280 Y CB 0.544 39.003 38.460 -0.002 0.000 1.197 280 Y HN 0.046 nan 8.280 nan 0.000 0.517 281 V N 9.033 128.513 119.914 -0.725 0.000 2.577 281 V HA 0.263 4.383 4.120 0.000 0.000 0.294 281 V C -2.202 173.505 176.094 -0.645 0.000 1.052 281 V CA -1.681 60.242 62.300 -0.629 0.000 0.891 281 V CB 1.639 33.305 31.823 -0.261 0.000 1.017 281 V HN 0.800 nan 8.190 nan 0.000 0.436 282 P HA 0.035 nan 4.420 nan 0.000 0.262 282 P C -0.608 176.610 177.300 -0.136 0.000 1.182 282 P CA 0.157 63.083 63.100 -0.290 0.000 0.761 282 P CB 0.887 32.498 31.700 -0.149 0.000 0.795 283 D N 3.019 123.386 120.400 -0.056 0.000 2.352 283 D HA 0.035 4.675 4.640 0.000 0.000 0.245 283 D C 0.833 177.121 176.300 -0.019 0.000 1.224 283 D CA -0.028 53.953 54.000 -0.032 0.000 0.879 283 D CB 0.612 41.409 40.800 -0.005 0.000 1.057 283 D HN 0.349 nan 8.370 nan 0.000 0.491 284 T N 1.194 115.732 114.554 -0.026 0.000 3.069 284 T HA 0.238 4.588 4.350 0.000 0.000 0.252 284 T C 1.147 175.840 174.700 -0.011 0.000 1.053 284 T CA -0.224 61.866 62.100 -0.016 0.000 0.964 284 T CB 0.055 68.910 68.868 -0.022 0.000 1.005 284 T HN 0.340 nan 8.240 nan 0.000 0.532 285 I N 3.351 123.914 120.570 -0.012 0.000 2.371 285 I HA 0.408 4.578 4.170 0.000 0.000 0.282 285 I C -0.086 176.029 176.117 -0.004 0.000 1.031 285 I CA -0.931 60.365 61.300 -0.008 0.000 1.180 285 I CB 0.687 38.681 38.000 -0.010 0.000 1.336 285 I HN 0.233 nan 8.210 nan 0.000 0.467 286 R N 5.934 126.433 120.500 -0.002 0.000 2.639 286 R HA 0.461 4.801 4.340 0.000 0.000 0.273 286 R C -2.436 173.864 176.300 0.001 0.000 1.732 286 R CA -1.171 54.929 56.100 0.001 0.000 1.586 286 R CB -0.030 30.273 30.300 0.004 0.000 1.263 286 R HN 0.350 nan 8.270 nan 0.000 0.615 287 P HA 0.000 nan 4.420 nan 0.000 0.216 287 P CA 0.000 63.100 63.100 0.000 0.000 0.800 287 P CB 0.000 31.700 31.700 -0.000 0.000 0.726