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 2v0o_1_C DATA FIRST_RESID 3 DATA SEQUENCE MAYFVENFWG EKNSGFDVLY HNMKHGQIST KELADFVRER ATIEEAYSRS DATA SEQUENCE MTKLAKSASN YSQLGTFAPV WDVFKTSTEK LANCHLDLVR KLQELIKEVQ DATA SEQUENCE KYGEEQVKSH KKTKEEVAGT LEAVQTIQSI TQALQKSKEN YNAKCVEQER DATA SEQUENCE LKKEGATQRE IEKAAVKSKK ATDTYKLYVE KYALAKADFE QKMTETAQKF DATA SEQUENCE QDIEETHLIH IKEIIGSLSN AIKEIHLQIG QVHEEFINNM ANTTVESLIQ DATA SEQUENCE KFAESKGTGK ERPGLIEFEE CD 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 3 M HA 0.000 nan 4.480 nan 0.000 0.227 3 M C 0.000 176.092 176.300 -0.347 0.000 1.140 3 M CA 0.000 55.039 55.300 -0.434 0.000 0.988 3 M CB 0.000 32.515 32.600 -0.142 0.000 1.302 4 A N 1.270 123.937 122.820 -0.254 0.000 3.091 4 A HA 0.377 4.696 4.320 -0.001 0.000 0.264 4 A C 0.194 177.783 177.584 0.009 0.000 1.673 4 A CA -0.371 51.625 52.037 -0.068 0.000 1.362 4 A CB -1.277 17.719 19.000 -0.006 0.000 1.137 4 A HN 0.570 nan 8.150 nan 0.000 0.617 5 Y N -0.087 120.315 120.300 0.170 0.000 2.242 5 Y HA -0.187 4.362 4.550 -0.001 0.000 0.291 5 Y C 1.592 177.785 175.900 0.489 0.000 1.137 5 Y CA 1.658 59.927 58.100 0.283 0.000 1.181 5 Y CB -0.211 38.422 38.460 0.287 0.000 0.989 5 Y HN 0.642 nan 8.280 nan 0.000 0.527 6 F N -1.557 118.577 119.950 0.307 0.000 2.293 6 F HA -0.106 4.421 4.527 -0.001 0.000 0.297 6 F C 2.166 178.083 175.800 0.195 0.000 1.089 6 F CA 0.238 58.405 58.000 0.278 0.000 1.377 6 F CB -0.994 38.036 39.000 0.050 0.000 1.051 6 F HN -0.173 nan 8.300 nan 0.000 0.511 7 V N -0.263 119.826 119.914 0.292 0.000 2.323 7 V HA -0.210 3.909 4.120 -0.001 0.000 0.244 7 V C 1.977 178.194 176.094 0.205 0.000 1.041 7 V CA 1.720 64.106 62.300 0.142 0.000 1.025 7 V CB -0.453 31.470 31.823 0.166 0.000 0.656 7 V HN 0.244 nan 8.190 nan 0.000 0.451 8 E N -0.024 120.338 120.200 0.270 0.000 2.358 8 E HA -0.059 4.291 4.350 -0.001 0.000 0.195 8 E C 1.308 178.079 176.600 0.284 0.000 1.010 8 E CA 0.560 57.150 56.400 0.316 0.000 0.856 8 E CB 0.013 29.830 29.700 0.196 0.000 0.795 8 E HN 0.567 nan 8.360 nan 0.000 0.504 9 N N -0.500 118.303 118.700 0.173 0.000 2.171 9 N HA 0.073 4.813 4.740 -0.001 0.000 0.212 9 N C -0.405 174.877 175.510 -0.379 0.000 1.184 9 N CA 0.161 53.180 53.050 -0.051 0.000 0.888 9 N CB 0.695 39.114 38.487 -0.113 0.000 1.038 9 N HN 0.030 nan 8.380 nan 0.000 0.517 10 F N -0.332 119.497 119.950 -0.203 0.000 2.798 10 F HA 0.335 4.862 4.527 -0.001 0.000 0.333 10 F C 0.449 176.037 175.800 -0.353 0.000 1.324 10 F CA -0.822 57.019 58.000 -0.265 0.000 1.183 10 F CB 0.036 38.849 39.000 -0.311 0.000 1.132 10 F HN -0.055 nan 8.300 nan 0.000 0.521 11 W N -0.080 121.324 121.300 0.173 0.000 4.198 11 W HA 0.665 5.324 4.660 -0.000 0.000 0.630 11 W C 1.126 177.746 176.519 0.169 0.000 3.234 11 W CA 0.545 58.015 57.345 0.209 0.000 1.131 11 W CB -0.796 28.763 29.460 0.165 0.000 2.368 11 W HN 0.238 nan 8.180 nan 0.000 0.433 12 G N 0.837 109.889 108.800 0.421 0.000 2.712 12 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.686 12 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.686 12 G C 0.367 175.391 174.900 0.207 0.000 1.321 12 G CA -0.049 45.191 45.100 0.234 0.000 0.813 12 G HN 0.595 nan 8.290 nan 0.000 0.599 13 E N -0.040 120.238 120.200 0.130 0.000 2.274 13 E HA -0.042 4.308 4.350 -0.001 0.000 0.194 13 E C 1.875 178.519 176.600 0.073 0.000 0.996 13 E CA 1.212 57.670 56.400 0.096 0.000 0.840 13 E CB -0.017 29.721 29.700 0.064 0.000 0.772 13 E HN 0.604 nan 8.360 nan 0.000 0.491 14 K N 0.537 120.982 120.400 0.077 0.000 2.432 14 K HA 0.022 4.342 4.320 -0.001 0.000 0.196 14 K C -0.103 176.528 176.600 0.051 0.000 1.038 14 K CA 0.619 56.940 56.287 0.056 0.000 0.986 14 K CB -0.200 32.337 32.500 0.061 0.000 0.782 14 K HN 0.168 nan 8.250 nan 0.000 0.485 15 N N 0.346 119.097 118.700 0.085 0.000 2.708 15 N HA -0.191 4.548 4.740 -0.001 0.000 0.249 15 N C 0.318 175.921 175.510 0.154 0.000 1.097 15 N CA 0.523 53.623 53.050 0.083 0.000 0.710 15 N CB -1.105 37.236 38.487 -0.243 0.000 1.032 15 N HN 0.279 nan 8.380 nan 0.000 0.551 16 S N -2.535 113.268 115.700 0.172 0.000 2.575 16 S HA 0.201 4.671 4.470 -0.001 0.000 0.215 16 S C 2.006 176.734 174.600 0.214 0.000 0.966 16 S CA 0.139 58.443 58.200 0.173 0.000 0.911 16 S CB 0.499 63.775 63.200 0.127 0.000 0.780 16 S HN 0.521 nan 8.310 nan 0.000 0.514 17 G N 1.523 110.476 108.800 0.255 0.000 2.442 17 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.219 17 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.219 17 G C 1.026 176.021 174.900 0.159 0.000 1.141 17 G CA 0.831 46.088 45.100 0.261 0.000 0.763 17 G HN 0.553 nan 8.290 nan 0.000 0.554 18 F N 1.721 121.721 119.950 0.083 0.000 2.075 18 F HA -0.089 4.438 4.527 -0.001 0.000 0.297 18 F C 2.209 177.989 175.800 -0.033 0.000 1.113 18 F CA 2.029 60.062 58.000 0.054 0.000 1.218 18 F CB -0.330 38.749 39.000 0.131 0.000 0.984 18 F HN 0.224 nan 8.300 nan 0.000 0.472 19 D N -0.106 120.383 120.400 0.148 0.000 2.133 19 D HA -0.192 4.448 4.640 -0.001 0.000 0.195 19 D C 2.226 178.508 176.300 -0.029 0.000 0.997 19 D CA 1.770 55.806 54.000 0.060 0.000 0.840 19 D CB -0.249 40.687 40.800 0.227 0.000 0.947 19 D HN 0.210 nan 8.370 nan 0.000 0.452 20 V N 0.299 120.201 119.914 -0.020 0.000 2.295 20 V HA -0.216 3.904 4.120 -0.001 0.000 0.246 20 V C 2.620 178.511 176.094 -0.338 0.000 1.049 20 V CA 1.289 63.559 62.300 -0.049 0.000 1.024 20 V CB -0.488 31.389 31.823 0.089 0.000 0.648 20 V HN 0.322 nan 8.190 nan 0.000 0.447 21 L N -1.269 119.579 121.223 -0.626 0.000 2.083 21 L HA -0.205 4.134 4.340 -0.001 0.000 0.209 21 L C 2.499 178.537 176.870 -1.385 0.000 1.083 21 L CA 2.022 56.233 54.840 -1.048 0.000 0.752 21 L CB -0.653 40.745 42.059 -1.102 0.000 0.899 21 L HN 0.462 nan 8.230 nan 0.000 0.433 22 Y N 0.079 119.461 120.300 -1.530 0.000 2.163 22 Y HA -0.252 4.298 4.550 -0.001 0.000 0.288 22 Y C 2.797 178.123 175.900 -0.956 0.000 1.136 22 Y CA 1.655 58.892 58.100 -1.437 0.000 1.147 22 Y CB -0.243 37.473 38.460 -1.239 0.000 0.987 22 Y HN 0.179 nan 8.280 nan 0.000 0.509 23 H N -0.651 118.033 119.070 -0.643 0.000 2.462 23 H HA -0.086 4.469 4.556 -0.001 0.000 0.292 23 H C 1.840 176.517 175.328 -1.085 0.000 1.049 23 H CA 1.270 56.869 56.048 -0.748 0.000 1.334 23 H CB -0.431 29.105 29.762 -0.376 0.000 1.404 23 H HN 0.424 nan 8.280 nan 0.000 0.544 24 N N 0.967 119.317 118.700 -0.583 0.000 2.120 24 N HA -0.136 4.603 4.740 -0.001 0.000 0.188 24 N C 2.072 177.336 175.510 -0.409 0.000 1.024 24 N CA 0.982 53.842 53.050 -0.316 0.000 0.852 24 N CB -0.206 38.134 38.487 -0.245 0.000 1.003 24 N HN 0.226 nan 8.380 nan 0.000 0.424 25 M N 0.121 119.356 119.600 -0.609 0.000 2.080 25 M HA -0.189 4.290 4.480 -0.001 0.000 0.260 25 M C 1.297 177.239 176.300 -0.595 0.000 1.068 25 M CA 1.517 56.449 55.300 -0.614 0.000 1.109 25 M CB -0.048 32.111 32.600 -0.734 0.000 1.342 25 M HN 0.027 nan 8.290 nan 0.000 0.405 26 K N -0.292 119.704 120.400 -0.673 0.000 2.097 26 K HA -0.162 4.157 4.320 -0.001 0.000 0.206 26 K C 1.522 178.021 176.600 -0.169 0.000 1.049 26 K CA 1.756 57.827 56.287 -0.360 0.000 0.933 26 K CB -1.146 31.090 32.500 -0.439 0.000 0.717 26 K HN 0.665 nan 8.250 nan 0.000 0.442 27 H N -0.588 118.406 119.070 -0.126 0.000 2.489 27 H HA -0.041 4.515 4.556 -0.001 0.000 0.293 27 H C 2.007 177.298 175.328 -0.062 0.000 1.066 27 H CA 0.578 56.580 56.048 -0.076 0.000 1.305 27 H CB -0.092 29.624 29.762 -0.077 0.000 1.386 27 H HN 0.343 nan 8.280 nan 0.000 0.551 28 G N 0.567 109.346 108.800 -0.034 0.000 2.479 28 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.220 28 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.220 28 G C 1.399 176.319 174.900 0.034 0.000 1.115 28 G CA 0.444 45.461 45.100 -0.138 0.000 0.757 28 G HN 0.459 nan 8.290 nan 0.000 0.560 29 Q N -0.356 119.455 119.800 0.018 0.000 2.167 29 Q HA 0.027 4.366 4.340 -0.001 0.000 0.202 29 Q C 2.533 178.550 176.000 0.029 0.000 0.970 29 Q CA 0.699 56.486 55.803 -0.026 0.000 0.855 29 Q CB -0.136 28.556 28.738 -0.076 0.000 0.911 29 Q HN 0.551 nan 8.270 nan 0.000 0.438 30 I N 0.576 121.181 120.570 0.059 0.000 2.179 30 I HA -0.286 3.884 4.170 -0.001 0.000 0.242 30 I C 2.265 178.429 176.117 0.079 0.000 1.088 30 I CA 1.052 62.389 61.300 0.062 0.000 1.357 30 I CB -0.316 37.721 38.000 0.061 0.000 1.051 30 I HN 0.083 nan 8.210 nan 0.000 0.409 31 S N 0.367 116.135 115.700 0.113 0.000 2.374 31 S HA -0.220 4.250 4.470 -0.001 0.000 0.227 31 S C 2.031 176.717 174.600 0.143 0.000 1.037 31 S CA 2.169 60.453 58.200 0.140 0.000 1.024 31 S CB -0.729 62.609 63.200 0.231 0.000 0.861 31 S HN 0.493 nan 8.310 nan 0.000 0.456 32 T N 2.160 116.818 114.554 0.172 0.000 2.777 32 T HA -0.048 4.301 4.350 -0.001 0.000 0.266 32 T C 1.764 176.530 174.700 0.111 0.000 1.040 32 T CA 1.195 63.396 62.100 0.170 0.000 1.141 32 T CB -0.215 68.747 68.868 0.156 0.000 0.868 32 T HN 0.421 nan 8.240 nan 0.000 0.444 33 K N 0.889 121.336 120.400 0.077 0.000 2.097 33 K HA -0.048 4.272 4.320 -0.001 0.000 0.205 33 K C 2.443 179.087 176.600 0.074 0.000 1.050 33 K CA 1.085 57.409 56.287 0.061 0.000 0.938 33 K CB -0.017 32.508 32.500 0.042 0.000 0.718 33 K HN 0.458 nan 8.250 nan 0.000 0.442 34 E N 0.575 120.822 120.200 0.079 0.000 2.107 34 E HA -0.153 4.196 4.350 -0.001 0.000 0.191 34 E C 1.993 178.661 176.600 0.114 0.000 0.982 34 E CA 0.594 57.045 56.400 0.086 0.000 0.809 34 E CB -0.009 29.731 29.700 0.067 0.000 0.756 34 E HN 0.105 nan 8.360 nan 0.000 0.459 35 L N 1.194 122.476 121.223 0.099 0.000 2.056 35 L HA -0.103 4.237 4.340 -0.001 0.000 0.207 35 L C 2.273 179.233 176.870 0.150 0.000 1.078 35 L CA 1.799 56.702 54.840 0.106 0.000 0.749 35 L CB -0.457 41.643 42.059 0.069 0.000 0.901 35 L HN 0.014 nan 8.230 nan 0.000 0.433 36 A N -0.853 122.039 122.820 0.120 0.000 1.933 36 A HA -0.299 4.020 4.320 -0.001 0.000 0.218 36 A C 2.064 179.710 177.584 0.103 0.000 1.175 36 A CA 1.960 54.060 52.037 0.105 0.000 0.628 36 A CB -1.020 18.030 19.000 0.084 0.000 0.814 36 A HN 0.591 nan 8.150 nan 0.000 0.444 37 D N -1.647 118.818 120.400 0.108 0.000 2.117 37 D HA -0.172 4.468 4.640 -0.001 0.000 0.197 37 D C 1.609 177.974 176.300 0.109 0.000 0.987 37 D CA 1.407 55.462 54.000 0.093 0.000 0.829 37 D CB -0.221 40.634 40.800 0.090 0.000 0.961 37 D HN 0.398 nan 8.370 nan 0.000 0.460 38 F N 0.189 120.151 119.950 0.019 0.000 2.113 38 F HA -0.134 4.393 4.527 -0.001 0.000 0.297 38 F C 2.144 177.952 175.800 0.013 0.000 1.103 38 F CA 1.108 59.117 58.000 0.015 0.000 1.248 38 F CB -0.251 38.757 39.000 0.013 0.000 0.999 38 F HN -0.112 nan 8.300 nan 0.000 0.475 39 V N 0.398 120.437 119.914 0.209 0.000 2.490 39 V HA -0.265 3.855 4.120 -0.001 0.000 0.250 39 V C 2.458 178.560 176.094 0.013 0.000 1.061 39 V CA 2.030 64.393 62.300 0.106 0.000 1.064 39 V CB -0.824 31.070 31.823 0.119 0.000 0.670 39 V HN 0.268 nan 8.190 nan 0.000 0.461 40 R N 0.053 120.562 120.500 0.016 0.000 2.081 40 R HA -0.207 4.133 4.340 -0.001 0.000 0.235 40 R C 2.406 178.678 176.300 -0.045 0.000 1.131 40 R CA 1.801 57.899 56.100 -0.003 0.000 0.960 40 R CB -0.117 30.191 30.300 0.013 0.000 0.856 40 R HN 0.507 nan 8.270 nan 0.000 0.436 41 E N 0.261 120.402 120.200 -0.099 0.000 2.158 41 E HA -0.169 4.181 4.350 -0.001 0.000 0.191 41 E C 1.827 178.318 176.600 -0.181 0.000 0.982 41 E CA 1.101 57.415 56.400 -0.144 0.000 0.823 41 E CB -0.057 29.529 29.700 -0.189 0.000 0.766 41 E HN 0.078 nan 8.360 nan 0.000 0.468 42 R N 0.405 120.758 120.500 -0.245 0.000 2.096 42 R HA 0.041 4.380 4.340 -0.001 0.000 0.235 42 R C 2.017 178.268 176.300 -0.082 0.000 1.127 42 R CA 1.762 57.743 56.100 -0.198 0.000 0.968 42 R CB -0.848 29.337 30.300 -0.192 0.000 0.861 42 R HN 0.181 nan 8.270 nan 0.000 0.440 43 A N -0.824 121.967 122.820 -0.049 0.000 1.929 43 A HA -0.070 4.250 4.320 -0.001 0.000 0.216 43 A C 2.174 179.756 177.584 -0.003 0.000 1.176 43 A CA 1.794 53.825 52.037 -0.009 0.000 0.628 43 A CB -0.909 18.093 19.000 0.003 0.000 0.816 43 A HN 0.458 nan 8.150 nan 0.000 0.444 44 T N 0.631 115.172 114.554 -0.021 0.000 2.684 44 T HA -0.149 4.201 4.350 -0.001 0.000 0.267 44 T C 1.774 176.471 174.700 -0.004 0.000 1.036 44 T CA 1.738 63.830 62.100 -0.013 0.000 1.148 44 T CB -0.455 68.396 68.868 -0.027 0.000 0.863 44 T HN 0.454 nan 8.240 nan 0.000 0.436 45 I N 0.593 121.150 120.570 -0.021 0.000 2.226 45 I HA -0.140 4.030 4.170 -0.001 0.000 0.245 45 I C 2.708 178.842 176.117 0.028 0.000 1.100 45 I CA 1.202 62.497 61.300 -0.008 0.000 1.374 45 I CB -0.321 37.653 38.000 -0.044 0.000 1.057 45 I HN 0.148 nan 8.210 nan 0.000 0.413 46 E N 0.887 121.103 120.200 0.027 0.000 2.106 46 E HA -0.253 4.097 4.350 -0.001 0.000 0.192 46 E C 1.996 178.669 176.600 0.121 0.000 0.984 46 E CA 1.274 57.722 56.400 0.079 0.000 0.806 46 E CB -0.025 29.724 29.700 0.082 0.000 0.750 46 E HN 0.455 nan 8.360 nan 0.000 0.458 47 E N -0.575 119.671 120.200 0.078 0.000 2.072 47 E HA -0.130 4.220 4.350 -0.001 0.000 0.190 47 E C 1.939 178.576 176.600 0.061 0.000 0.982 47 E CA 0.922 57.364 56.400 0.070 0.000 0.803 47 E CB -0.180 29.545 29.700 0.041 0.000 0.755 47 E HN 0.252 nan 8.360 nan 0.000 0.453 48 A N 0.631 123.482 122.820 0.051 0.000 1.873 48 A HA -0.263 4.057 4.320 -0.001 0.000 0.218 48 A C 2.127 179.739 177.584 0.046 0.000 1.193 48 A CA 1.825 53.885 52.037 0.039 0.000 0.629 48 A CB -1.285 17.735 19.000 0.034 0.000 0.826 48 A HN 0.617 nan 8.150 nan 0.000 0.447 49 Y N 0.591 120.852 120.300 -0.066 0.000 2.128 49 Y HA -0.234 4.315 4.550 -0.001 0.000 0.284 49 Y C 3.012 178.841 175.900 -0.119 0.000 1.154 49 Y CA 2.135 60.161 58.100 -0.123 0.000 1.149 49 Y CB -0.399 37.929 38.460 -0.220 0.000 0.976 49 Y HN 0.347 nan 8.280 nan 0.000 0.505 50 S N -0.026 115.720 115.700 0.078 0.000 2.353 50 S HA -0.217 4.253 4.470 -0.001 0.000 0.222 50 S C 2.158 176.744 174.600 -0.024 0.000 1.035 50 S CA 1.471 59.703 58.200 0.054 0.000 1.025 50 S CB -0.262 63.019 63.200 0.136 0.000 0.902 50 S HN 0.450 nan 8.310 nan 0.000 0.440 51 R N 1.003 121.493 120.500 -0.016 0.000 2.091 51 R HA 0.020 4.360 4.340 -0.001 0.000 0.238 51 R C 2.658 178.919 176.300 -0.064 0.000 1.136 51 R CA 1.560 57.643 56.100 -0.028 0.000 0.959 51 R CB -1.498 28.793 30.300 -0.015 0.000 0.856 51 R HN 0.436 nan 8.270 nan 0.000 0.437 52 S N 0.941 116.579 115.700 -0.103 0.000 2.368 52 S HA -0.068 4.402 4.470 -0.001 0.000 0.225 52 S C 2.027 176.528 174.600 -0.165 0.000 1.030 52 S CA 1.073 59.194 58.200 -0.133 0.000 0.999 52 S CB -0.083 63.019 63.200 -0.162 0.000 0.844 52 S HN 0.168 nan 8.310 nan 0.000 0.459 53 M N 1.348 120.806 119.600 -0.238 0.000 2.117 53 M HA -0.065 4.414 4.480 -0.001 0.000 0.262 53 M C 2.265 178.515 176.300 -0.083 0.000 1.065 53 M CA 1.416 56.595 55.300 -0.201 0.000 1.114 53 M CB -2.068 30.382 32.600 -0.251 0.000 1.361 53 M HN 0.271 nan 8.290 nan 0.000 0.408 54 T N 0.648 115.168 114.554 -0.057 0.000 2.720 54 T HA -0.155 4.195 4.350 -0.001 0.000 0.268 54 T C 1.899 176.582 174.700 -0.028 0.000 1.037 54 T CA 1.338 63.423 62.100 -0.024 0.000 1.144 54 T CB -0.108 68.751 68.868 -0.014 0.000 0.864 54 T HN 0.397 nan 8.240 nan 0.000 0.444 55 K N 0.443 120.816 120.400 -0.045 0.000 2.097 55 K HA 0.019 4.339 4.320 -0.001 0.000 0.205 55 K C 2.177 178.746 176.600 -0.051 0.000 1.050 55 K CA 0.769 57.026 56.287 -0.050 0.000 0.938 55 K CB -0.318 32.149 32.500 -0.056 0.000 0.718 55 K HN 0.148 nan 8.250 nan 0.000 0.442 56 L N 1.021 122.216 121.223 -0.046 0.000 2.141 56 L HA -0.082 4.258 4.340 -0.001 0.000 0.209 56 L C 2.140 179.025 176.870 0.026 0.000 1.094 56 L CA 1.520 56.349 54.840 -0.018 0.000 0.763 56 L CB -0.510 41.536 42.059 -0.021 0.000 0.908 56 L HN 0.096 nan 8.230 nan 0.000 0.437 57 A N -0.451 122.385 122.820 0.028 0.000 1.873 57 A HA -0.224 4.095 4.320 -0.001 0.000 0.215 57 A C 2.329 179.939 177.584 0.044 0.000 1.186 57 A CA 1.919 53.996 52.037 0.067 0.000 0.616 57 A CB -0.490 18.542 19.000 0.054 0.000 0.823 57 A HN 0.458 nan 8.150 nan 0.000 0.442 58 K N 0.483 120.882 120.400 -0.003 0.000 2.097 58 K HA -0.123 4.197 4.320 -0.001 0.000 0.206 58 K C 2.337 178.883 176.600 -0.090 0.000 1.049 58 K CA 1.593 57.861 56.287 -0.033 0.000 0.933 58 K CB -0.185 32.290 32.500 -0.041 0.000 0.717 58 K HN 0.660 nan 8.250 nan 0.000 0.442 59 S N 0.519 116.143 115.700 -0.127 0.000 2.428 59 S HA -0.036 4.433 4.470 -0.001 0.000 0.230 59 S C 2.207 176.567 174.600 -0.399 0.000 1.014 59 S CA 0.737 58.769 58.200 -0.281 0.000 0.957 59 S CB -0.151 62.886 63.200 -0.271 0.000 0.784 59 S HN 0.262 nan 8.310 nan 0.000 0.499 60 A N 2.327 125.086 122.820 -0.102 0.000 1.940 60 A HA -0.062 4.258 4.320 -0.001 0.000 0.219 60 A C 2.509 180.095 177.584 0.003 0.000 1.176 60 A CA 2.039 54.125 52.037 0.082 0.000 0.631 60 A CB -1.205 17.998 19.000 0.337 0.000 0.814 60 A HN 0.882 nan 8.150 nan 0.000 0.446 61 S N -0.340 115.345 115.700 -0.024 0.000 2.461 61 S HA -0.024 4.445 4.470 -0.001 0.000 0.228 61 S C 1.075 175.603 174.600 -0.120 0.000 1.005 61 S CA 0.732 58.923 58.200 -0.014 0.000 0.942 61 S CB -0.360 62.849 63.200 0.014 0.000 0.776 61 S HN 0.533 nan 8.310 nan 0.000 0.514 62 N N 0.912 119.455 118.700 -0.262 0.000 2.322 62 N HA 0.232 4.972 4.740 -0.001 0.000 0.216 62 N C -0.839 174.411 175.510 -0.432 0.000 1.144 62 N CA 0.075 52.943 53.050 -0.304 0.000 0.830 62 N CB -0.095 38.211 38.487 -0.303 0.000 1.034 62 N HN 0.448 nan 8.380 nan 0.000 0.484 63 Y N 0.559 120.617 120.300 -0.404 0.000 2.344 63 Y HA 0.150 4.699 4.550 -0.001 0.000 0.330 63 Y C 1.356 177.113 175.900 -0.238 0.000 1.330 63 Y CA -0.588 57.220 58.100 -0.486 0.000 1.479 63 Y CB 0.316 38.084 38.460 -1.153 0.000 1.428 63 Y HN -0.212 nan 8.280 nan 0.000 0.544 64 S N 0.190 115.949 115.700 0.098 0.000 2.573 64 S HA -0.014 4.455 4.470 -0.001 0.000 0.277 64 S C 0.776 175.467 174.600 0.153 0.000 1.346 64 S CA -0.333 57.934 58.200 0.111 0.000 1.034 64 S CB 0.354 63.633 63.200 0.131 0.000 0.879 64 S HN 0.703 nan 8.310 nan 0.000 0.528 65 Q N 2.947 122.821 119.800 0.124 0.000 2.408 65 Q HA 0.246 4.586 4.340 -0.001 0.000 0.205 65 Q C -0.044 176.049 176.000 0.155 0.000 0.919 65 Q CA 0.174 56.060 55.803 0.138 0.000 0.932 65 Q CB -0.176 28.622 28.738 0.100 0.000 1.058 65 Q HN 0.551 nan 8.270 nan 0.000 0.517 66 L N 1.610 122.920 121.223 0.145 0.000 2.395 66 L HA 0.548 4.888 4.340 -0.001 0.000 0.269 66 L C 0.580 177.525 176.870 0.125 0.000 1.133 66 L CA 0.492 55.411 54.840 0.132 0.000 0.812 66 L CB 0.894 43.014 42.059 0.101 0.000 1.125 66 L HN 0.461 nan 8.230 nan 0.000 0.452 67 G N 1.334 110.169 108.800 0.059 0.000 2.663 67 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.686 67 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.686 67 G C 0.280 175.157 174.900 -0.039 0.000 1.246 67 G CA -0.288 44.796 45.100 -0.027 0.000 0.795 67 G HN 0.634 nan 8.290 nan 0.000 0.627 68 T N 0.557 115.022 114.554 -0.148 0.000 2.995 68 T HA -0.029 4.321 4.350 -0.001 0.000 0.269 68 T C 1.955 176.682 174.700 0.046 0.000 1.091 68 T CA 2.003 64.050 62.100 -0.088 0.000 1.128 68 T CB -0.081 68.702 68.868 -0.142 0.000 0.891 68 T HN 0.645 nan 8.240 nan 0.000 0.492 69 F N 2.212 122.118 119.950 -0.072 0.000 2.325 69 F HA 0.171 4.697 4.527 -0.001 0.000 0.299 69 F C 2.379 178.143 175.800 -0.060 0.000 1.090 69 F CA 0.334 58.277 58.000 -0.095 0.000 1.392 69 F CB -0.408 38.505 39.000 -0.145 0.000 1.053 69 F HN 0.164 nan 8.300 nan 0.000 0.521 70 A N 1.435 124.290 122.820 0.059 0.000 1.923 70 A HA -0.281 4.039 4.320 -0.001 0.000 0.222 70 A C -0.218 177.380 177.584 0.023 0.000 1.258 70 A CA 2.486 54.611 52.037 0.147 0.000 0.670 70 A CB -2.320 16.800 19.000 0.200 0.000 0.834 70 A HN 0.397 nan 8.150 nan 0.000 0.470 71 P HA -0.010 nan 4.420 nan 0.000 0.230 71 P C 1.259 178.472 177.300 -0.145 0.000 1.158 71 P CA 0.758 63.831 63.100 -0.045 0.000 0.769 71 P CB -0.110 31.573 31.700 -0.028 0.000 0.807 72 V N -2.173 117.468 119.914 -0.455 0.000 2.626 72 V HA -0.161 3.959 4.120 -0.001 0.000 0.252 72 V C 1.848 177.807 176.094 -0.225 0.000 1.067 72 V CA 1.283 63.264 62.300 -0.532 0.000 1.081 72 V CB -1.389 29.756 31.823 -1.131 0.000 0.686 72 V HN 0.188 nan 8.190 nan 0.000 0.468 73 W N 0.426 121.642 121.300 -0.139 0.000 2.392 73 W HA -0.190 4.469 4.660 -0.001 0.000 0.279 73 W C 2.230 178.865 176.519 0.195 0.000 1.225 73 W CA 1.258 58.652 57.345 0.082 0.000 1.233 73 W CB -0.242 29.246 29.460 0.046 0.000 1.122 73 W HN 0.294 nan 8.180 nan 0.000 0.561 74 D N -0.331 120.255 120.400 0.310 0.000 2.178 74 D HA -0.162 4.477 4.640 -0.001 0.000 0.202 74 D C 1.954 178.382 176.300 0.214 0.000 0.974 74 D CA 1.258 55.392 54.000 0.224 0.000 0.841 74 D CB 0.035 40.914 40.800 0.130 0.000 0.953 74 D HN -0.091 nan 8.370 nan 0.000 0.478 75 V N -0.091 119.940 119.914 0.195 0.000 2.358 75 V HA -0.188 3.931 4.120 -0.001 0.000 0.246 75 V C 1.950 178.218 176.094 0.290 0.000 1.047 75 V CA 1.252 63.639 62.300 0.145 0.000 1.035 75 V CB -0.737 31.063 31.823 -0.038 0.000 0.658 75 V HN 0.191 nan 8.190 nan 0.000 0.452 76 F N 0.655 120.801 119.950 0.328 0.000 2.126 76 F HA -0.163 4.364 4.527 -0.001 0.000 0.299 76 F C 2.485 178.430 175.800 0.241 0.000 1.096 76 F CA 2.110 60.322 58.000 0.352 0.000 1.255 76 F CB -0.437 38.819 39.000 0.427 0.000 0.997 76 F HN 0.015 nan 8.300 nan 0.000 0.479 77 K N 0.193 120.847 120.400 0.423 0.000 2.009 77 K HA -0.207 4.113 4.320 -0.001 0.000 0.210 77 K C 2.190 178.894 176.600 0.174 0.000 1.049 77 K CA 2.194 58.637 56.287 0.259 0.000 0.929 77 K CB -0.439 32.190 32.500 0.215 0.000 0.714 77 K HN 0.396 nan 8.250 nan 0.000 0.440 78 T N -1.612 113.040 114.554 0.162 0.000 2.777 78 T HA -0.052 4.298 4.350 -0.001 0.000 0.266 78 T C 2.159 176.920 174.700 0.101 0.000 1.040 78 T CA 1.684 63.852 62.100 0.113 0.000 1.141 78 T CB -0.290 68.637 68.868 0.098 0.000 0.868 78 T HN 0.062 nan 8.240 nan 0.000 0.444 79 S N 1.270 117.047 115.700 0.127 0.000 2.387 79 S HA -0.049 4.421 4.470 -0.001 0.000 0.226 79 S C 2.348 176.965 174.600 0.029 0.000 1.026 79 S CA 1.439 59.690 58.200 0.085 0.000 0.972 79 S CB -0.737 62.537 63.200 0.123 0.000 0.814 79 S HN 0.682 nan 8.310 nan 0.000 0.477 80 T N 2.093 116.675 114.554 0.046 0.000 2.821 80 T HA -0.044 4.306 4.350 -0.001 0.000 0.267 80 T C 1.669 176.398 174.700 0.048 0.000 1.046 80 T CA 1.001 63.128 62.100 0.044 0.000 1.139 80 T CB -0.229 68.692 68.868 0.089 0.000 0.871 80 T HN 0.456 nan 8.240 nan 0.000 0.454 81 E N 0.999 121.234 120.200 0.059 0.000 2.058 81 E HA -0.122 4.227 4.350 -0.001 0.000 0.194 81 E C 2.366 178.992 176.600 0.042 0.000 0.997 81 E CA 0.984 57.412 56.400 0.047 0.000 0.801 81 E CB -0.030 29.701 29.700 0.050 0.000 0.746 81 E HN 0.399 nan 8.360 nan 0.000 0.450 82 K N 0.306 120.729 120.400 0.039 0.000 2.097 82 K HA -0.157 4.163 4.320 -0.001 0.000 0.206 82 K C 2.182 178.795 176.600 0.022 0.000 1.049 82 K CA 0.677 56.979 56.287 0.024 0.000 0.933 82 K CB -0.134 32.375 32.500 0.015 0.000 0.717 82 K HN 0.055 nan 8.250 nan 0.000 0.442 83 L N 1.010 122.255 121.223 0.037 0.000 2.056 83 L HA -0.059 4.280 4.340 -0.001 0.000 0.207 83 L C 2.151 179.144 176.870 0.206 0.000 1.078 83 L CA 1.643 56.535 54.840 0.087 0.000 0.749 83 L CB -0.686 41.433 42.059 0.101 0.000 0.901 83 L HN 0.079 nan 8.230 nan 0.000 0.433 84 A N -0.440 122.462 122.820 0.136 0.000 1.933 84 A HA -0.190 4.130 4.320 -0.001 0.000 0.218 84 A C 1.990 179.658 177.584 0.139 0.000 1.175 84 A CA 1.763 53.880 52.037 0.134 0.000 0.628 84 A CB -0.694 18.333 19.000 0.045 0.000 0.814 84 A HN 0.617 nan 8.150 nan 0.000 0.444 85 N N -0.429 118.322 118.700 0.085 0.000 2.409 85 N HA -0.085 4.655 4.740 -0.001 0.000 0.179 85 N C 1.563 177.098 175.510 0.041 0.000 1.032 85 N CA 1.174 54.258 53.050 0.057 0.000 0.898 85 N CB -0.652 37.854 38.487 0.032 0.000 0.971 85 N HN 0.512 nan 8.380 nan 0.000 0.441 86 C N 0.388 119.704 119.300 0.026 0.000 2.446 86 C HA -0.038 4.422 4.460 -0.001 0.000 0.277 86 C C 2.482 177.414 174.990 -0.098 0.000 1.275 86 C CA 0.280 59.257 59.018 -0.068 0.000 1.727 86 C CB -1.066 26.581 27.740 -0.155 0.000 2.010 86 C HN 0.531 nan 8.230 nan 0.000 0.486 87 H N -0.503 118.605 119.070 0.063 0.000 2.428 87 H HA -0.043 4.513 4.556 -0.001 0.000 0.296 87 H C 2.097 177.461 175.328 0.060 0.000 1.062 87 H CA 1.149 57.246 56.048 0.082 0.000 1.350 87 H CB -0.302 29.572 29.762 0.187 0.000 1.403 87 H HN 0.332 nan 8.280 nan 0.000 0.533 88 L N 1.329 122.646 121.223 0.157 0.000 2.201 88 L HA -0.109 4.230 4.340 -0.001 0.000 0.212 88 L C 1.844 178.745 176.870 0.052 0.000 1.105 88 L CA 1.418 56.313 54.840 0.091 0.000 0.775 88 L CB -0.277 41.824 42.059 0.070 0.000 0.913 88 L HN 0.023 nan 8.230 nan 0.000 0.440 89 D N -1.173 119.247 120.400 0.033 0.000 2.144 89 D HA -0.181 4.459 4.640 -0.001 0.000 0.200 89 D C 2.080 178.383 176.300 0.006 0.000 0.978 89 D CA 0.841 54.846 54.000 0.010 0.000 0.833 89 D CB 0.024 40.819 40.800 -0.008 0.000 0.961 89 D HN 0.266 nan 8.370 nan 0.000 0.470 90 L N 0.018 121.243 121.223 0.003 0.000 2.046 90 L HA -0.101 4.239 4.340 -0.001 0.000 0.208 90 L C 2.247 179.131 176.870 0.024 0.000 1.077 90 L CA 1.294 56.137 54.840 0.005 0.000 0.747 90 L CB -0.659 41.398 42.059 -0.003 0.000 0.896 90 L HN -0.052 nan 8.230 nan 0.000 0.432 91 V N 0.252 120.191 119.914 0.041 0.000 2.282 91 V HA -0.310 3.809 4.120 -0.001 0.000 0.249 91 V C 2.810 178.920 176.094 0.027 0.000 1.057 91 V CA 2.001 64.323 62.300 0.038 0.000 1.032 91 V CB -0.839 31.013 31.823 0.048 0.000 0.645 91 V HN 0.457 nan 8.190 nan 0.000 0.447 92 R N 0.240 120.754 120.500 0.024 0.000 2.092 92 R HA -0.104 4.236 4.340 -0.001 0.000 0.231 92 R C 2.262 178.571 176.300 0.015 0.000 1.119 92 R CA 1.166 57.277 56.100 0.018 0.000 0.970 92 R CB -0.489 29.821 30.300 0.016 0.000 0.864 92 R HN 0.543 nan 8.270 nan 0.000 0.440 93 K N 0.600 121.008 120.400 0.013 0.000 2.062 93 K HA 0.006 4.326 4.320 -0.001 0.000 0.205 93 K C 2.274 178.882 176.600 0.014 0.000 1.051 93 K CA 0.870 57.163 56.287 0.010 0.000 0.941 93 K CB -0.127 32.375 32.500 0.004 0.000 0.719 93 K HN 0.098 nan 8.250 nan 0.000 0.440 94 L N 1.020 122.254 121.223 0.018 0.000 2.083 94 L HA -0.215 4.125 4.340 -0.001 0.000 0.209 94 L C 2.441 179.326 176.870 0.025 0.000 1.083 94 L CA 1.327 56.182 54.840 0.024 0.000 0.752 94 L CB -0.433 41.641 42.059 0.025 0.000 0.899 94 L HN 0.252 nan 8.230 nan 0.000 0.433 95 Q N -0.467 119.347 119.800 0.023 0.000 2.226 95 Q HA -0.178 4.161 4.340 -0.001 0.000 0.204 95 Q C 2.103 178.117 176.000 0.023 0.000 0.975 95 Q CA 0.980 56.796 55.803 0.023 0.000 0.866 95 Q CB 0.107 28.857 28.738 0.020 0.000 0.915 95 Q HN 0.403 nan 8.270 nan 0.000 0.440 96 E N 0.333 120.545 120.200 0.021 0.000 2.158 96 E HA -0.119 4.230 4.350 -0.001 0.000 0.191 96 E C 1.882 178.496 176.600 0.023 0.000 0.982 96 E CA 0.485 56.897 56.400 0.020 0.000 0.823 96 E CB 0.016 29.725 29.700 0.014 0.000 0.766 96 E HN 0.229 nan 8.360 nan 0.000 0.468 97 L N 0.810 122.047 121.223 0.023 0.000 2.109 97 L HA -0.042 4.298 4.340 -0.001 0.000 0.207 97 L C 2.139 179.033 176.870 0.041 0.000 1.086 97 L CA 1.024 55.880 54.840 0.026 0.000 0.760 97 L CB -0.237 41.835 42.059 0.022 0.000 0.910 97 L HN 0.010 nan 8.230 nan 0.000 0.437 98 I N -0.583 120.013 120.570 0.043 0.000 2.264 98 I HA -0.335 3.834 4.170 -0.001 0.000 0.248 98 I C 2.321 178.470 176.117 0.053 0.000 1.111 98 I CA 1.388 62.719 61.300 0.051 0.000 1.382 98 I CB -0.324 37.702 38.000 0.044 0.000 1.060 98 I HN 0.217 nan 8.210 nan 0.000 0.418 99 K N 0.686 121.113 120.400 0.045 0.000 2.097 99 K HA -0.207 4.113 4.320 -0.001 0.000 0.205 99 K C 1.946 178.582 176.600 0.059 0.000 1.050 99 K CA 1.638 57.951 56.287 0.045 0.000 0.938 99 K CB -0.121 32.399 32.500 0.034 0.000 0.718 99 K HN 0.511 nan 8.250 nan 0.000 0.442 100 E N 0.435 120.674 120.200 0.064 0.000 2.371 100 E HA -0.071 4.279 4.350 -0.001 0.000 0.194 100 E C 1.623 178.307 176.600 0.139 0.000 1.012 100 E CA 0.565 57.017 56.400 0.088 0.000 0.860 100 E CB 0.082 29.821 29.700 0.064 0.000 0.811 100 E HN -0.048 nan 8.360 nan 0.000 0.502 101 V N 1.555 121.544 119.914 0.124 0.000 2.379 101 V HA -0.227 3.892 4.120 -0.001 0.000 0.245 101 V C 2.395 178.588 176.094 0.164 0.000 1.044 101 V CA 2.024 64.426 62.300 0.170 0.000 1.036 101 V CB -0.559 31.340 31.823 0.127 0.000 0.664 101 V HN 0.286 nan 8.190 nan 0.000 0.453 102 Q N -0.178 119.682 119.800 0.101 0.000 2.170 102 Q HA -0.230 4.110 4.340 -0.001 0.000 0.203 102 Q C 2.344 178.376 176.000 0.054 0.000 0.976 102 Q CA 1.435 57.276 55.803 0.063 0.000 0.858 102 Q CB -0.194 28.571 28.738 0.044 0.000 0.907 102 Q HN 0.551 nan 8.270 nan 0.000 0.433 103 K N 0.068 120.516 120.400 0.081 0.000 2.097 103 K HA -0.194 4.126 4.320 -0.001 0.000 0.205 103 K C 1.942 178.597 176.600 0.092 0.000 1.050 103 K CA 1.020 57.352 56.287 0.075 0.000 0.938 103 K CB -0.076 32.478 32.500 0.089 0.000 0.718 103 K HN 0.178 nan 8.250 nan 0.000 0.442 104 Y N 0.764 121.068 120.300 0.007 0.000 2.314 104 Y HA 0.001 4.550 4.550 -0.001 0.000 0.293 104 Y C 1.924 177.787 175.900 -0.062 0.000 1.129 104 Y CA 1.498 59.569 58.100 -0.049 0.000 1.201 104 Y CB -0.616 37.833 38.460 -0.019 0.000 0.999 104 Y HN 0.087 nan 8.280 nan 0.000 0.541 105 G N 0.402 109.116 108.800 -0.144 0.000 2.422 105 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.218 105 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.218 105 G C 1.460 176.216 174.900 -0.239 0.000 1.146 105 G CA 1.005 45.970 45.100 -0.226 0.000 0.769 105 G HN 0.646 nan 8.290 nan 0.000 0.547 106 E N 0.975 121.085 120.200 -0.149 0.000 2.299 106 E HA -0.050 4.299 4.350 -0.001 0.000 0.193 106 E C 2.021 178.536 176.600 -0.142 0.000 0.998 106 E CA 1.043 57.369 56.400 -0.124 0.000 0.851 106 E CB -0.330 29.332 29.700 -0.062 0.000 0.795 106 E HN 0.735 nan 8.360 nan 0.000 0.492 107 E N 1.137 121.241 120.200 -0.158 0.000 2.442 107 E HA -0.092 4.258 4.350 -0.001 0.000 0.195 107 E C 1.971 178.436 176.600 -0.226 0.000 1.030 107 E CA 0.066 56.383 56.400 -0.139 0.000 0.869 107 E CB -0.019 29.642 29.700 -0.066 0.000 0.857 107 E HN 0.259 nan 8.360 nan 0.000 0.505 108 Q N 0.883 120.437 119.800 -0.410 0.000 2.046 108 Q HA -0.098 4.242 4.340 -0.001 0.000 0.200 108 Q C 2.372 178.032 176.000 -0.566 0.000 0.975 108 Q CA 1.718 57.189 55.803 -0.553 0.000 0.836 108 Q CB 0.101 28.378 28.738 -0.768 0.000 0.896 108 Q HN 0.222 nan 8.270 nan 0.000 0.428 109 V N 1.440 121.098 119.914 -0.426 0.000 2.380 109 V HA -0.299 3.821 4.120 -0.001 0.000 0.251 109 V C 1.988 178.002 176.094 -0.134 0.000 1.063 109 V CA 1.872 64.004 62.300 -0.280 0.000 1.055 109 V CB -0.440 31.279 31.823 -0.172 0.000 0.657 109 V HN 0.307 nan 8.190 nan 0.000 0.455 110 K N -0.200 120.134 120.400 -0.110 0.000 2.155 110 K HA -0.059 4.260 4.320 -0.001 0.000 0.203 110 K C 2.382 178.979 176.600 -0.005 0.000 1.052 110 K CA 1.392 57.653 56.287 -0.042 0.000 0.948 110 K CB -0.185 32.291 32.500 -0.039 0.000 0.728 110 K HN 0.397 nan 8.250 nan 0.000 0.448 111 S N 0.074 115.767 115.700 -0.011 0.000 2.387 111 S HA -0.076 4.394 4.470 -0.001 0.000 0.226 111 S C 1.620 176.319 174.600 0.165 0.000 1.026 111 S CA 0.760 59.001 58.200 0.068 0.000 0.972 111 S CB -0.224 63.024 63.200 0.079 0.000 0.814 111 S HN 0.413 nan 8.310 nan 0.000 0.477 112 H N 0.673 119.716 119.070 -0.045 0.000 2.428 112 H HA 0.071 4.627 4.556 -0.001 0.000 0.296 112 H C 2.314 177.656 175.328 0.023 0.000 1.062 112 H CA 0.939 56.965 56.048 -0.037 0.000 1.350 112 H CB 0.100 29.800 29.762 -0.103 0.000 1.403 112 H HN 0.253 nan 8.280 nan 0.000 0.533 113 K N 1.774 122.260 120.400 0.143 0.000 2.057 113 K HA -0.151 4.168 4.320 -0.001 0.000 0.206 113 K C 2.233 178.886 176.600 0.088 0.000 1.050 113 K CA 1.109 57.458 56.287 0.103 0.000 0.935 113 K CB 0.108 32.645 32.500 0.060 0.000 0.715 113 K HN 0.078 nan 8.250 nan 0.000 0.439 114 K N -0.046 120.397 120.400 0.071 0.000 2.057 114 K HA -0.117 4.203 4.320 -0.001 0.000 0.207 114 K C 1.815 178.447 176.600 0.054 0.000 1.049 114 K CA 1.955 58.272 56.287 0.051 0.000 0.931 114 K CB -0.063 32.460 32.500 0.038 0.000 0.714 114 K HN 0.139 nan 8.250 nan 0.000 0.440 115 T N 1.135 115.731 114.554 0.070 0.000 2.708 115 T HA -0.154 4.196 4.350 -0.001 0.000 0.266 115 T C 1.716 176.483 174.700 0.111 0.000 1.037 115 T CA 1.459 63.594 62.100 0.060 0.000 1.146 115 T CB -0.145 68.759 68.868 0.059 0.000 0.865 115 T HN 0.317 nan 8.240 nan 0.000 0.435 116 K N 1.005 121.516 120.400 0.184 0.000 2.074 116 K HA -0.206 4.113 4.320 -0.001 0.000 0.209 116 K C 2.129 178.788 176.600 0.098 0.000 1.048 116 K CA 1.713 58.120 56.287 0.199 0.000 0.926 116 K CB -0.071 32.561 32.500 0.221 0.000 0.713 116 K HN 0.449 nan 8.250 nan 0.000 0.444 117 E N -0.102 120.141 120.200 0.071 0.000 2.208 117 E HA -0.133 4.217 4.350 -0.001 0.000 0.193 117 E C 1.726 178.341 176.600 0.024 0.000 0.988 117 E CA 0.872 57.295 56.400 0.039 0.000 0.828 117 E CB 0.160 29.880 29.700 0.032 0.000 0.763 117 E HN 0.409 nan 8.360 nan 0.000 0.478 118 E N 0.333 120.547 120.200 0.022 0.000 2.299 118 E HA -0.082 4.267 4.350 -0.001 0.000 0.193 118 E C 1.613 178.206 176.600 -0.010 0.000 0.998 118 E CA 0.910 57.308 56.400 -0.004 0.000 0.851 118 E CB 0.443 30.130 29.700 -0.021 0.000 0.795 118 E HN 0.177 nan 8.360 nan 0.000 0.492 119 V N -2.659 117.271 119.914 0.026 0.000 3.342 119 V HA 0.416 4.535 4.120 -0.001 0.000 0.322 119 V C 1.563 177.691 176.094 0.056 0.000 1.370 119 V CA 0.417 62.758 62.300 0.069 0.000 1.170 119 V CB 0.238 32.176 31.823 0.192 0.000 1.101 119 V HN 0.091 nan 8.190 nan 0.000 0.442 120 A N 1.621 124.448 122.820 0.011 0.000 1.969 120 A HA 0.106 4.425 4.320 -0.001 0.000 0.218 120 A C 2.237 179.778 177.584 -0.072 0.000 1.169 120 A CA 1.788 53.808 52.037 -0.029 0.000 0.635 120 A CB -1.021 17.970 19.000 -0.015 0.000 0.810 120 A HN 0.765 nan 8.150 nan 0.000 0.445 121 G N -1.262 107.503 108.800 -0.059 0.000 2.443 121 G HA2 -0.063 3.896 3.960 -0.001 0.000 0.219 121 G HA3 -0.063 3.896 3.960 -0.001 0.000 0.219 121 G C 1.466 176.308 174.900 -0.097 0.000 1.131 121 G CA 1.545 46.607 45.100 -0.063 0.000 0.775 121 G HN 0.448 nan 8.290 nan 0.000 0.547 122 T N 0.994 115.464 114.554 -0.140 0.000 2.896 122 T HA -0.042 4.307 4.350 -0.001 0.000 0.263 122 T C 2.203 176.619 174.700 -0.472 0.000 1.050 122 T CA 0.861 62.827 62.100 -0.223 0.000 1.140 122 T CB -0.132 68.643 68.868 -0.155 0.000 0.877 122 T HN 0.137 nan 8.240 nan 0.000 0.457 123 L N 1.595 122.431 121.223 -0.644 0.000 2.046 123 L HA 0.006 4.346 4.340 -0.001 0.000 0.208 123 L C 2.394 179.086 176.870 -0.297 0.000 1.077 123 L CA 1.838 56.276 54.840 -0.671 0.000 0.747 123 L CB -0.596 41.206 42.059 -0.427 0.000 0.896 123 L HN 0.246 nan 8.230 nan 0.000 0.432 124 E N -0.729 119.361 120.200 -0.184 0.000 2.077 124 E HA -0.221 4.129 4.350 -0.001 0.000 0.193 124 E C 2.089 178.648 176.600 -0.069 0.000 0.989 124 E CA 1.061 57.402 56.400 -0.098 0.000 0.800 124 E CB -0.154 29.507 29.700 -0.066 0.000 0.746 124 E HN 0.623 nan 8.360 nan 0.000 0.452 125 A N 0.315 123.101 122.820 -0.057 0.000 1.969 125 A HA -0.113 4.206 4.320 -0.001 0.000 0.218 125 A C 2.333 179.946 177.584 0.048 0.000 1.169 125 A CA 1.219 53.272 52.037 0.027 0.000 0.635 125 A CB -0.422 18.628 19.000 0.083 0.000 0.810 125 A HN 0.217 nan 8.150 nan 0.000 0.445 126 V N -0.241 119.670 119.914 -0.005 0.000 2.307 126 V HA -0.290 3.829 4.120 -0.001 0.000 0.245 126 V C 2.581 178.610 176.094 -0.109 0.000 1.045 126 V CA 2.174 64.433 62.300 -0.069 0.000 1.024 126 V CB -0.904 30.877 31.823 -0.070 0.000 0.651 126 V HN 0.635 nan 8.190 nan 0.000 0.449 127 Q N -0.386 119.363 119.800 -0.084 0.000 2.170 127 Q HA -0.175 4.165 4.340 -0.001 0.000 0.203 127 Q C 2.307 178.281 176.000 -0.043 0.000 0.976 127 Q CA 2.065 57.834 55.803 -0.057 0.000 0.858 127 Q CB -0.322 28.387 28.738 -0.049 0.000 0.907 127 Q HN 0.650 nan 8.270 nan 0.000 0.433 128 T N 1.088 115.619 114.554 -0.038 0.000 2.698 128 T HA -0.103 4.247 4.350 -0.001 0.000 0.260 128 T C 1.781 176.467 174.700 -0.023 0.000 1.044 128 T CA 0.899 62.990 62.100 -0.015 0.000 1.149 128 T CB -0.243 68.624 68.868 -0.002 0.000 0.864 128 T HN 0.273 nan 8.240 nan 0.000 0.419 129 I N 0.787 121.313 120.570 -0.074 0.000 2.335 129 I HA -0.255 3.915 4.170 -0.001 0.000 0.251 129 I C 2.503 178.579 176.117 -0.067 0.000 1.129 129 I CA 1.516 62.751 61.300 -0.109 0.000 1.402 129 I CB -0.130 37.689 38.000 -0.301 0.000 1.069 129 I HN 0.325 nan 8.210 nan 0.000 0.424 130 Q N -0.576 119.168 119.800 -0.093 0.000 2.123 130 Q HA -0.185 4.154 4.340 -0.001 0.000 0.199 130 Q C 2.365 178.351 176.000 -0.024 0.000 0.966 130 Q CA 1.714 57.483 55.803 -0.056 0.000 0.845 130 Q CB -0.058 28.645 28.738 -0.058 0.000 0.907 130 Q HN 0.462 nan 8.270 nan 0.000 0.439 131 S N 0.136 115.827 115.700 -0.015 0.000 2.371 131 S HA -0.083 4.387 4.470 -0.001 0.000 0.224 131 S C 1.868 176.467 174.600 -0.002 0.000 1.029 131 S CA 0.622 58.819 58.200 -0.005 0.000 0.978 131 S CB 0.012 63.217 63.200 0.010 0.000 0.833 131 S HN 0.226 nan 8.310 nan 0.000 0.466 132 I N 1.852 122.445 120.570 0.040 0.000 2.252 132 I HA -0.096 4.074 4.170 -0.001 0.000 0.245 132 I C 2.455 178.590 176.117 0.030 0.000 1.102 132 I CA 1.450 62.799 61.300 0.082 0.000 1.385 132 I CB -2.134 35.975 38.000 0.182 0.000 1.064 132 I HN 0.327 nan 8.210 nan 0.000 0.414 133 T N 0.776 115.375 114.554 0.076 0.000 2.720 133 T HA -0.234 4.116 4.350 -0.001 0.000 0.268 133 T C 1.899 176.552 174.700 -0.079 0.000 1.037 133 T CA 1.382 63.492 62.100 0.016 0.000 1.144 133 T CB -0.259 68.642 68.868 0.056 0.000 0.864 133 T HN 0.409 nan 8.240 nan 0.000 0.444 134 Q N 0.321 120.077 119.800 -0.074 0.000 2.119 134 Q HA 0.043 4.383 4.340 -0.001 0.000 0.201 134 Q C 2.733 178.635 176.000 -0.163 0.000 0.972 134 Q CA 1.269 57.015 55.803 -0.096 0.000 0.847 134 Q CB -0.254 28.444 28.738 -0.066 0.000 0.903 134 Q HN 0.576 nan 8.270 nan 0.000 0.433 135 A N 0.894 123.568 122.820 -0.244 0.000 1.968 135 A HA -0.112 4.207 4.320 -0.001 0.000 0.217 135 A C 2.014 179.187 177.584 -0.685 0.000 1.169 135 A CA 0.672 52.424 52.037 -0.476 0.000 0.638 135 A CB -0.516 18.119 19.000 -0.607 0.000 0.812 135 A HN 0.389 nan 8.150 nan 0.000 0.446 136 L N -0.934 119.990 121.223 -0.498 0.000 2.056 136 L HA -0.199 4.140 4.340 -0.001 0.000 0.207 136 L C 2.567 179.356 176.870 -0.135 0.000 1.078 136 L CA 2.266 56.955 54.840 -0.252 0.000 0.749 136 L CB -0.235 41.765 42.059 -0.097 0.000 0.901 136 L HN 0.433 nan 8.230 nan 0.000 0.433 137 Q N -0.054 119.654 119.800 -0.153 0.000 2.167 137 Q HA -0.192 4.147 4.340 -0.001 0.000 0.202 137 Q C 2.063 177.986 176.000 -0.129 0.000 0.970 137 Q CA 1.540 57.268 55.803 -0.124 0.000 0.855 137 Q CB 0.014 28.689 28.738 -0.105 0.000 0.911 137 Q HN 0.304 nan 8.270 nan 0.000 0.438 138 K N -0.247 120.069 120.400 -0.140 0.000 2.097 138 K HA -0.039 4.280 4.320 -0.001 0.000 0.205 138 K C 2.170 178.716 176.600 -0.090 0.000 1.050 138 K CA 1.395 57.617 56.287 -0.108 0.000 0.938 138 K CB -0.485 31.952 32.500 -0.104 0.000 0.718 138 K HN 0.402 nan 8.250 nan 0.000 0.442 139 S N 0.942 116.587 115.700 -0.091 0.000 2.406 139 S HA -0.088 4.381 4.470 -0.001 0.000 0.228 139 S C 2.064 176.567 174.600 -0.161 0.000 1.020 139 S CA 0.969 59.172 58.200 0.005 0.000 0.965 139 S CB 0.006 63.334 63.200 0.213 0.000 0.798 139 S HN 0.244 nan 8.310 nan 0.000 0.488 140 K N 1.256 121.447 120.400 -0.348 0.000 2.057 140 K HA -0.071 4.248 4.320 -0.001 0.000 0.206 140 K C 2.090 178.499 176.600 -0.319 0.000 1.050 140 K CA 1.501 57.353 56.287 -0.724 0.000 0.935 140 K CB -0.168 32.035 32.500 -0.495 0.000 0.715 140 K HN 0.515 nan 8.250 nan 0.000 0.439 141 E N 0.149 120.243 120.200 -0.176 0.000 2.106 141 E HA -0.177 4.173 4.350 -0.001 0.000 0.192 141 E C 1.779 178.334 176.600 -0.074 0.000 0.984 141 E CA 1.157 57.495 56.400 -0.103 0.000 0.806 141 E CB -0.074 29.578 29.700 -0.079 0.000 0.750 141 E HN 0.301 nan 8.360 nan 0.000 0.458 142 N N 0.099 118.765 118.700 -0.057 0.000 2.188 142 N HA -0.215 4.524 4.740 -0.001 0.000 0.184 142 N C 1.662 177.173 175.510 0.001 0.000 1.018 142 N CA 0.958 53.997 53.050 -0.018 0.000 0.858 142 N CB -0.172 38.324 38.487 0.014 0.000 0.989 142 N HN 0.198 nan 8.380 nan 0.000 0.426 143 Y N 0.903 121.121 120.300 -0.138 0.000 2.165 143 Y HA -0.066 4.484 4.550 -0.000 0.000 0.286 143 Y C 1.755 177.603 175.900 -0.088 0.000 1.155 143 Y CA 1.758 59.792 58.100 -0.110 0.000 1.164 143 Y CB -0.469 37.863 38.460 -0.213 0.000 0.978 143 Y HN 0.205 nan 8.280 nan 0.000 0.513 144 N N 0.104 118.686 118.700 -0.196 0.000 2.354 144 N HA -0.072 4.667 4.740 -0.001 0.000 0.179 144 N C 1.886 177.291 175.510 -0.176 0.000 1.021 144 N CA 0.837 53.745 53.050 -0.237 0.000 0.887 144 N CB -0.143 38.282 38.487 -0.104 0.000 0.974 144 N HN 0.501 nan 8.380 nan 0.000 0.437 145 A N 1.985 124.731 122.820 -0.122 0.000 1.930 145 A HA -0.090 4.230 4.320 -0.001 0.000 0.217 145 A C 2.075 179.603 177.584 -0.094 0.000 1.175 145 A CA 1.127 53.112 52.037 -0.087 0.000 0.627 145 A CB -0.044 18.921 19.000 -0.057 0.000 0.815 145 A HN 0.066 nan 8.150 nan 0.000 0.443 146 K N -0.623 119.710 120.400 -0.112 0.000 2.296 146 K HA -0.005 4.314 4.320 -0.001 0.000 0.200 146 K C 1.938 178.455 176.600 -0.139 0.000 1.048 146 K CA 0.870 57.097 56.287 -0.101 0.000 0.966 146 K CB -0.933 31.524 32.500 -0.073 0.000 0.754 146 K HN 0.520 nan 8.250 nan 0.000 0.466 147 C N 0.801 119.967 119.300 -0.223 0.000 2.446 147 C HA -0.056 4.403 4.460 -0.001 0.000 0.277 147 C C 2.827 177.738 174.990 -0.132 0.000 1.275 147 C CA 0.472 59.355 59.018 -0.225 0.000 1.727 147 C CB -0.538 27.000 27.740 -0.336 0.000 2.010 147 C HN 0.177 nan 8.230 nan 0.000 0.486 148 V N 0.514 120.360 119.914 -0.113 0.000 2.358 148 V HA -0.166 3.954 4.120 -0.001 0.000 0.246 148 V C 2.413 178.472 176.094 -0.059 0.000 1.047 148 V CA 2.252 64.508 62.300 -0.074 0.000 1.035 148 V CB -0.718 31.067 31.823 -0.064 0.000 0.658 148 V HN 0.508 nan 8.190 nan 0.000 0.452 149 E N 0.307 120.471 120.200 -0.060 0.000 2.110 149 E HA -0.261 4.088 4.350 -0.001 0.000 0.193 149 E C 2.152 178.727 176.600 -0.041 0.000 0.988 149 E CA 1.534 57.907 56.400 -0.045 0.000 0.804 149 E CB -0.239 29.437 29.700 -0.041 0.000 0.745 149 E HN 0.633 nan 8.360 nan 0.000 0.458 150 Q N 0.107 119.876 119.800 -0.051 0.000 2.050 150 Q HA -0.146 4.193 4.340 -0.001 0.000 0.202 150 Q C 1.878 177.857 176.000 -0.035 0.000 0.980 150 Q CA 1.714 57.491 55.803 -0.043 0.000 0.840 150 Q CB -0.037 28.668 28.738 -0.054 0.000 0.898 150 Q HN 0.177 nan 8.270 nan 0.000 0.424 151 E N -0.165 120.011 120.200 -0.041 0.000 2.112 151 E HA -0.095 4.255 4.350 -0.001 0.000 0.190 151 E C 1.930 178.515 176.600 -0.025 0.000 0.979 151 E CA 0.532 56.913 56.400 -0.032 0.000 0.814 151 E CB -0.125 29.554 29.700 -0.035 0.000 0.762 151 E HN 0.321 nan 8.360 nan 0.000 0.460 152 R N 0.483 120.966 120.500 -0.027 0.000 2.115 152 R HA -0.000 4.340 4.340 -0.001 0.000 0.230 152 R C 2.359 178.649 176.300 -0.018 0.000 1.111 152 R CA 0.506 56.593 56.100 -0.022 0.000 0.976 152 R CB -0.057 30.229 30.300 -0.023 0.000 0.870 152 R HN 0.149 nan 8.270 nan 0.000 0.445 153 L N 0.118 121.330 121.223 -0.019 0.000 2.240 153 L HA -0.102 4.238 4.340 -0.001 0.000 0.211 153 L C 2.258 179.120 176.870 -0.013 0.000 1.106 153 L CA 1.117 55.948 54.840 -0.015 0.000 0.793 153 L CB -0.121 41.929 42.059 -0.015 0.000 0.927 153 L HN 0.107 nan 8.230 nan 0.000 0.446 154 K N 0.077 120.469 120.400 -0.014 0.000 2.044 154 K HA -0.088 4.231 4.320 -0.001 0.000 0.204 154 K C 2.093 178.687 176.600 -0.010 0.000 1.049 154 K CA 0.907 57.187 56.287 -0.011 0.000 0.945 154 K CB 0.091 32.583 32.500 -0.012 0.000 0.724 154 K HN 0.167 nan 8.250 nan 0.000 0.440 155 K N 1.008 121.401 120.400 -0.012 0.000 2.097 155 K HA -0.130 4.190 4.320 -0.001 0.000 0.205 155 K C 1.783 178.377 176.600 -0.009 0.000 1.050 155 K CA 1.228 57.509 56.287 -0.010 0.000 0.938 155 K CB 0.100 32.593 32.500 -0.012 0.000 0.718 155 K HN 0.200 nan 8.250 nan 0.000 0.442 156 E N -0.114 120.080 120.200 -0.010 0.000 2.299 156 E HA 0.033 4.383 4.350 -0.001 0.000 0.193 156 E C 0.135 176.731 176.600 -0.007 0.000 0.998 156 E CA 0.157 56.551 56.400 -0.008 0.000 0.851 156 E CB 0.406 30.101 29.700 -0.009 0.000 0.795 156 E HN 0.360 nan 8.360 nan 0.000 0.492 157 G N 1.005 109.801 108.800 -0.007 0.000 3.295 157 G HA2 0.068 4.027 3.960 -0.001 0.000 0.686 157 G HA3 0.068 4.027 3.960 -0.001 0.000 0.686 157 G C -0.572 174.324 174.900 -0.006 0.000 0.958 157 G CA -0.281 44.815 45.100 -0.006 0.000 0.787 157 G HN 0.405 nan 8.290 nan 0.000 0.523 158 A N 1.927 124.743 122.820 -0.006 0.000 2.567 158 A HA 0.998 5.318 4.320 -0.001 0.000 0.289 158 A C 0.410 177.992 177.584 -0.004 0.000 1.177 158 A CA 0.259 52.293 52.037 -0.005 0.000 0.694 158 A CB 0.720 19.717 19.000 -0.006 0.000 1.292 158 A HN 1.833 nan 8.150 nan 0.000 0.425 159 T N 1.030 115.582 114.554 -0.004 0.000 2.932 159 T HA 0.123 4.473 4.350 -0.001 0.000 0.312 159 T C 1.409 176.107 174.700 -0.002 0.000 1.071 159 T CA 0.615 62.714 62.100 -0.003 0.000 1.128 159 T CB 0.862 69.729 68.868 -0.002 0.000 0.984 159 T HN 0.712 nan 8.240 nan 0.000 0.549 160 Q N 2.181 121.980 119.800 -0.002 0.000 2.133 160 Q HA -0.248 4.092 4.340 -0.001 0.000 0.208 160 Q C 2.320 178.320 176.000 -0.001 0.000 0.991 160 Q CA 1.636 57.438 55.803 -0.001 0.000 0.867 160 Q CB -0.042 28.696 28.738 -0.000 0.000 0.911 160 Q HN 0.589 nan 8.270 nan 0.000 0.417 161 R N -0.073 120.427 120.500 -0.001 0.000 2.092 161 R HA -0.126 4.213 4.340 -0.001 0.000 0.231 161 R C 1.923 178.222 176.300 -0.001 0.000 1.119 161 R CA 1.586 57.686 56.100 -0.000 0.000 0.970 161 R CB 0.052 30.352 30.300 -0.000 0.000 0.864 161 R HN 0.407 nan 8.270 nan 0.000 0.440 162 E N 0.053 120.251 120.200 -0.002 0.000 2.072 162 E HA -0.170 4.179 4.350 -0.001 0.000 0.191 162 E C 1.951 178.549 176.600 -0.004 0.000 0.985 162 E CA 1.289 57.687 56.400 -0.003 0.000 0.801 162 E CB -0.014 29.683 29.700 -0.004 0.000 0.750 162 E HN 0.396 nan 8.360 nan 0.000 0.452 163 I N 0.911 121.479 120.570 -0.004 0.000 2.439 163 I HA -0.186 3.984 4.170 -0.001 0.000 0.251 163 I C 2.534 178.649 176.117 -0.002 0.000 1.139 163 I CA 0.791 62.088 61.300 -0.005 0.000 1.438 163 I CB -0.110 37.887 38.000 -0.005 0.000 1.085 163 I HN 0.093 nan 8.210 nan 0.000 0.427 164 E N 2.020 122.220 120.200 -0.000 0.000 2.110 164 E HA -0.273 4.077 4.350 -0.001 0.000 0.193 164 E C 2.086 178.688 176.600 0.003 0.000 0.988 164 E CA 1.474 57.876 56.400 0.002 0.000 0.804 164 E CB 0.106 29.808 29.700 0.002 0.000 0.745 164 E HN 0.554 nan 8.360 nan 0.000 0.458 165 K N -0.661 119.740 120.400 0.002 0.000 2.305 165 K HA 0.132 4.452 4.320 -0.001 0.000 0.199 165 K C 1.837 178.438 176.600 0.002 0.000 1.047 165 K CA 0.875 57.164 56.287 0.003 0.000 0.976 165 K CB 0.186 32.687 32.500 0.002 0.000 0.765 165 K HN 0.032 nan 8.250 nan 0.000 0.474 166 A N 1.236 124.055 122.820 -0.002 0.000 2.072 166 A HA 0.250 4.570 4.320 -0.001 0.000 0.216 166 A C 2.274 179.855 177.584 -0.005 0.000 1.156 166 A CA 0.900 52.933 52.037 -0.006 0.000 0.701 166 A CB -0.360 18.633 19.000 -0.012 0.000 0.816 166 A HN 0.433 nan 8.150 nan 0.000 0.458 167 A N -0.086 122.734 122.820 0.000 0.000 2.021 167 A HA 0.157 4.477 4.320 -0.001 0.000 0.216 167 A C 2.083 179.676 177.584 0.016 0.000 1.163 167 A CA 1.381 53.421 52.037 0.005 0.000 0.676 167 A CB -0.737 18.266 19.000 0.006 0.000 0.818 167 A HN 1.015 nan 8.150 nan 0.000 0.453 168 V N -2.721 117.202 119.914 0.015 0.000 3.129 168 V HA 0.014 4.134 4.120 -0.001 0.000 0.259 168 V C 1.762 177.871 176.094 0.025 0.000 1.116 168 V CA 1.751 64.064 62.300 0.021 0.000 1.127 168 V CB -0.568 31.265 31.823 0.016 0.000 0.742 168 V HN 0.405 nan 8.190 nan 0.000 0.474 169 K N 0.884 121.295 120.400 0.019 0.000 2.116 169 K HA 0.016 4.336 4.320 -0.001 0.000 0.203 169 K C 2.419 179.038 176.600 0.030 0.000 1.052 169 K CA 1.418 57.718 56.287 0.021 0.000 0.952 169 K CB -0.152 32.353 32.500 0.008 0.000 0.729 169 K HN 0.510 nan 8.250 nan 0.000 0.446 170 S N 1.247 116.961 115.700 0.022 0.000 2.406 170 S HA -0.113 4.357 4.470 -0.001 0.000 0.228 170 S C 1.780 176.436 174.600 0.093 0.000 1.020 170 S CA 1.197 59.415 58.200 0.030 0.000 0.965 170 S CB -0.025 63.168 63.200 -0.012 0.000 0.798 170 S HN 0.196 nan 8.310 nan 0.000 0.488 171 K N 2.110 122.554 120.400 0.074 0.000 2.026 171 K HA -0.025 4.294 4.320 -0.001 0.000 0.208 171 K C 1.910 178.564 176.600 0.090 0.000 1.048 171 K CA 1.343 57.679 56.287 0.082 0.000 0.929 171 K CB -0.137 32.394 32.500 0.052 0.000 0.713 171 K HN -0.049 nan 8.250 nan 0.000 0.439 172 K N 0.179 120.624 120.400 0.074 0.000 2.097 172 K HA -0.026 4.294 4.320 -0.001 0.000 0.206 172 K C 2.082 178.746 176.600 0.106 0.000 1.049 172 K CA 1.326 57.657 56.287 0.072 0.000 0.933 172 K CB -0.402 32.130 32.500 0.053 0.000 0.717 172 K HN 0.311 nan 8.250 nan 0.000 0.442 173 A N 0.571 123.472 122.820 0.136 0.000 1.968 173 A HA -0.087 4.233 4.320 -0.001 0.000 0.217 173 A C 2.182 179.952 177.584 0.311 0.000 1.169 173 A CA 1.782 53.938 52.037 0.198 0.000 0.638 173 A CB -0.559 18.545 19.000 0.174 0.000 0.812 173 A HN 0.282 nan 8.150 nan 0.000 0.446 174 T N 0.114 114.857 114.554 0.316 0.000 2.896 174 T HA -0.075 4.274 4.350 -0.001 0.000 0.263 174 T C 1.368 176.142 174.700 0.123 0.000 1.050 174 T CA 1.253 63.518 62.100 0.274 0.000 1.140 174 T CB -0.283 68.748 68.868 0.273 0.000 0.877 174 T HN 0.423 nan 8.240 nan 0.000 0.457 175 D N 1.654 122.114 120.400 0.101 0.000 2.097 175 D HA -0.086 4.553 4.640 -0.001 0.000 0.195 175 D C 2.608 178.928 176.300 0.033 0.000 0.989 175 D CA 1.844 55.870 54.000 0.043 0.000 0.827 175 D CB -0.599 40.221 40.800 0.033 0.000 0.966 175 D HN 0.539 nan 8.370 nan 0.000 0.456 176 T N -1.421 113.183 114.554 0.083 0.000 2.857 176 T HA -0.189 4.160 4.350 -0.001 0.000 0.266 176 T C 2.074 176.897 174.700 0.206 0.000 1.048 176 T CA 0.668 62.820 62.100 0.086 0.000 1.139 176 T CB -0.692 68.261 68.868 0.142 0.000 0.874 176 T HN 0.060 nan 8.240 nan 0.000 0.455 177 Y N 2.541 122.892 120.300 0.086 0.000 2.181 177 Y HA 0.110 4.659 4.550 -0.001 0.000 0.288 177 Y C 2.216 178.118 175.900 0.004 0.000 1.146 177 Y CA 0.983 59.117 58.100 0.057 0.000 1.164 177 Y CB -0.415 38.000 38.460 -0.076 0.000 0.982 177 Y HN 0.133 nan 8.280 nan 0.000 0.515 178 K N -0.127 120.161 120.400 -0.186 0.000 2.148 178 K HA -0.112 4.208 4.320 -0.001 0.000 0.204 178 K C 2.208 178.725 176.600 -0.138 0.000 1.050 178 K CA 1.107 57.237 56.287 -0.263 0.000 0.942 178 K CB -0.241 32.146 32.500 -0.188 0.000 0.724 178 K HN 0.353 nan 8.250 nan 0.000 0.446 179 L N -0.157 121.011 121.223 -0.092 0.000 2.109 179 L HA -0.169 4.171 4.340 -0.001 0.000 0.207 179 L C 1.834 178.629 176.870 -0.124 0.000 1.086 179 L CA 1.212 55.974 54.840 -0.130 0.000 0.760 179 L CB -0.078 41.863 42.059 -0.196 0.000 0.910 179 L HN 0.188 nan 8.230 nan 0.000 0.437 180 Y N -1.474 118.827 120.300 0.002 0.000 2.373 180 Y HA -0.148 4.402 4.550 -0.001 0.000 0.293 180 Y C 2.323 178.242 175.900 0.030 0.000 1.129 180 Y CA 0.731 58.853 58.100 0.037 0.000 1.226 180 Y CB -0.403 38.104 38.460 0.079 0.000 1.000 180 Y HN -0.089 nan 8.280 nan 0.000 0.549 181 V N -0.161 119.798 119.914 0.074 0.000 2.358 181 V HA -0.257 3.863 4.120 -0.001 0.000 0.246 181 V C 2.015 178.146 176.094 0.062 0.000 1.047 181 V CA 1.941 64.244 62.300 0.005 0.000 1.035 181 V CB -0.357 31.348 31.823 -0.198 0.000 0.658 181 V HN 0.394 nan 8.190 nan 0.000 0.452 182 E N -0.226 119.982 120.200 0.014 0.000 2.072 182 E HA -0.207 4.142 4.350 -0.001 0.000 0.191 182 E C 2.324 178.950 176.600 0.043 0.000 0.985 182 E CA 1.001 57.408 56.400 0.012 0.000 0.801 182 E CB -0.107 29.578 29.700 -0.026 0.000 0.750 182 E HN 0.533 nan 8.360 nan 0.000 0.452 183 K N 0.074 120.515 120.400 0.069 0.000 2.097 183 K HA -0.182 4.138 4.320 -0.001 0.000 0.206 183 K C 2.106 178.791 176.600 0.142 0.000 1.049 183 K CA 1.136 57.481 56.287 0.096 0.000 0.933 183 K CB -0.203 32.375 32.500 0.130 0.000 0.717 183 K HN 0.159 nan 8.250 nan 0.000 0.442 184 Y N 1.260 121.603 120.300 0.071 0.000 2.163 184 Y HA -0.196 4.353 4.550 -0.000 0.000 0.288 184 Y C 2.149 178.069 175.900 0.034 0.000 1.136 184 Y CA 1.415 59.547 58.100 0.053 0.000 1.147 184 Y CB -0.366 38.122 38.460 0.046 0.000 0.987 184 Y HN 0.024 nan 8.280 nan 0.000 0.509 185 A N -0.162 122.683 122.820 0.042 0.000 1.978 185 A HA -0.181 4.138 4.320 -0.001 0.000 0.220 185 A C 2.150 179.683 177.584 -0.085 0.000 1.170 185 A CA 1.790 53.797 52.037 -0.049 0.000 0.636 185 A CB -1.072 17.947 19.000 0.031 0.000 0.810 185 A HN 0.551 nan 8.150 nan 0.000 0.448 186 L N -0.886 120.309 121.223 -0.047 0.000 2.095 186 L HA 0.085 4.425 4.340 -0.001 0.000 0.204 186 L C 2.709 179.552 176.870 -0.045 0.000 1.080 186 L CA 1.794 56.614 54.840 -0.034 0.000 0.759 186 L CB -0.469 41.584 42.059 -0.010 0.000 0.914 186 L HN 0.312 nan 8.230 nan 0.000 0.439 187 A N -1.023 121.756 122.820 -0.068 0.000 2.014 187 A HA -0.173 4.146 4.320 -0.001 0.000 0.218 187 A C 2.366 179.898 177.584 -0.088 0.000 1.163 187 A CA 1.489 53.490 52.037 -0.059 0.000 0.652 187 A CB -0.450 18.524 19.000 -0.044 0.000 0.808 187 A HN 0.425 nan 8.150 nan 0.000 0.449 188 K N -0.080 120.170 120.400 -0.250 0.000 2.062 188 K HA 0.007 4.327 4.320 -0.001 0.000 0.205 188 K C 2.079 178.659 176.600 -0.033 0.000 1.051 188 K CA 1.101 57.253 56.287 -0.225 0.000 0.941 188 K CB -0.299 31.883 32.500 -0.529 0.000 0.719 188 K HN 0.307 nan 8.250 nan 0.000 0.440 189 A N 1.083 123.868 122.820 -0.059 0.000 1.969 189 A HA -0.168 4.151 4.320 -0.001 0.000 0.218 189 A C 1.773 179.361 177.584 0.006 0.000 1.169 189 A CA 1.914 53.936 52.037 -0.026 0.000 0.635 189 A CB -0.525 18.456 19.000 -0.033 0.000 0.810 189 A HN 0.516 nan 8.150 nan 0.000 0.445 190 D N -1.285 119.130 120.400 0.025 0.000 2.103 190 D HA -0.117 4.523 4.640 -0.001 0.000 0.199 190 D C 1.638 177.991 176.300 0.088 0.000 0.978 190 D CA 1.245 55.270 54.000 0.041 0.000 0.829 190 D CB -0.292 40.529 40.800 0.035 0.000 0.981 190 D HN 0.339 nan 8.370 nan 0.000 0.464 191 F N 1.666 121.612 119.950 -0.007 0.000 2.075 191 F HA -0.079 4.447 4.527 -0.000 0.000 0.297 191 F C 2.093 177.977 175.800 0.141 0.000 1.113 191 F CA 1.648 59.674 58.000 0.044 0.000 1.218 191 F CB -0.391 38.633 39.000 0.040 0.000 0.984 191 F HN -0.051 nan 8.300 nan 0.000 0.472 192 E N -0.329 119.830 120.200 -0.068 0.000 2.118 192 E HA -0.273 4.076 4.350 -0.001 0.000 0.195 192 E C 2.223 178.817 176.600 -0.010 0.000 0.992 192 E CA 1.178 57.528 56.400 -0.083 0.000 0.804 192 E CB -0.361 29.288 29.700 -0.085 0.000 0.741 192 E HN 0.514 nan 8.360 nan 0.000 0.458 193 Q N 0.981 120.769 119.800 -0.021 0.000 2.046 193 Q HA -0.160 4.179 4.340 -0.001 0.000 0.200 193 Q C 1.879 177.864 176.000 -0.024 0.000 0.975 193 Q CA 1.185 56.983 55.803 -0.009 0.000 0.836 193 Q CB 0.191 28.925 28.738 -0.007 0.000 0.896 193 Q HN 0.092 nan 8.270 nan 0.000 0.428 194 K N 0.106 120.476 120.400 -0.050 0.000 2.062 194 K HA -0.093 4.226 4.320 -0.001 0.000 0.205 194 K C 2.043 178.589 176.600 -0.090 0.000 1.051 194 K CA 0.849 57.101 56.287 -0.059 0.000 0.941 194 K CB -0.318 32.155 32.500 -0.044 0.000 0.719 194 K HN 0.189 nan 8.250 nan 0.000 0.440 195 M N 1.324 120.810 119.600 -0.191 0.000 2.175 195 M HA -0.074 4.406 4.480 -0.001 0.000 0.264 195 M C 1.811 178.013 176.300 -0.164 0.000 1.063 195 M CA 1.690 56.837 55.300 -0.255 0.000 1.119 195 M CB -0.688 31.512 32.600 -0.667 0.000 1.377 195 M HN 0.018 nan 8.290 nan 0.000 0.415 196 T N 0.648 115.194 114.554 -0.014 0.000 2.720 196 T HA -0.131 4.218 4.350 -0.001 0.000 0.268 196 T C 1.676 176.383 174.700 0.012 0.000 1.037 196 T CA 1.602 63.744 62.100 0.070 0.000 1.144 196 T CB -0.241 68.720 68.868 0.155 0.000 0.864 196 T HN 0.402 nan 8.240 nan 0.000 0.444 197 E N 0.791 120.982 120.200 -0.014 0.000 2.072 197 E HA -0.041 4.309 4.350 -0.001 0.000 0.190 197 E C 2.474 179.035 176.600 -0.066 0.000 0.982 197 E CA 1.103 57.484 56.400 -0.032 0.000 0.803 197 E CB -0.574 29.104 29.700 -0.037 0.000 0.755 197 E HN 0.435 nan 8.360 nan 0.000 0.453 198 T N 1.162 115.670 114.554 -0.077 0.000 2.942 198 T HA 0.021 4.371 4.350 -0.001 0.000 0.265 198 T C 1.929 176.566 174.700 -0.105 0.000 1.062 198 T CA 1.033 63.049 62.100 -0.140 0.000 1.139 198 T CB -0.051 68.797 68.868 -0.033 0.000 0.883 198 T HN 0.223 nan 8.240 nan 0.000 0.468 199 A N 1.249 124.073 122.820 0.006 0.000 1.930 199 A HA -0.104 4.216 4.320 -0.001 0.000 0.217 199 A C 2.372 180.052 177.584 0.160 0.000 1.175 199 A CA 1.053 53.155 52.037 0.107 0.000 0.627 199 A CB -0.436 18.555 19.000 -0.015 0.000 0.815 199 A HN 0.264 nan 8.150 nan 0.000 0.443 200 Q N -0.347 119.486 119.800 0.054 0.000 2.119 200 Q HA -0.163 4.176 4.340 -0.001 0.000 0.201 200 Q C 2.080 178.064 176.000 -0.027 0.000 0.972 200 Q CA 1.826 57.641 55.803 0.020 0.000 0.847 200 Q CB -0.250 28.488 28.738 0.001 0.000 0.903 200 Q HN 0.698 nan 8.270 nan 0.000 0.433 201 K N 0.144 120.490 120.400 -0.089 0.000 2.044 201 K HA -0.152 4.168 4.320 -0.001 0.000 0.210 201 K C 1.804 178.324 176.600 -0.133 0.000 1.049 201 K CA 1.374 57.560 56.287 -0.170 0.000 0.927 201 K CB -0.360 31.951 32.500 -0.314 0.000 0.713 201 K HN 0.020 nan 8.250 nan 0.000 0.443 202 F N 1.254 121.195 119.950 -0.016 0.000 2.234 202 F HA -0.066 4.460 4.527 -0.001 0.000 0.299 202 F C 2.559 178.347 175.800 -0.019 0.000 1.087 202 F CA 1.359 59.355 58.000 -0.008 0.000 1.340 202 F CB -0.639 38.360 39.000 -0.002 0.000 1.031 202 F HN 0.288 nan 8.300 nan 0.000 0.500 203 Q N 0.199 120.017 119.800 0.030 0.000 2.083 203 Q HA -0.174 4.166 4.340 -0.001 0.000 0.198 203 Q C 1.582 177.442 176.000 -0.234 0.000 0.969 203 Q CA 1.649 57.150 55.803 -0.503 0.000 0.838 203 Q CB -0.037 28.311 28.738 -0.650 0.000 0.900 203 Q HN 0.227 nan 8.270 nan 0.000 0.436 204 D N 0.429 120.766 120.400 -0.106 0.000 2.144 204 D HA -0.142 4.497 4.640 -0.001 0.000 0.199 204 D C 1.767 178.059 176.300 -0.013 0.000 0.984 204 D CA 0.989 54.956 54.000 -0.056 0.000 0.834 204 D CB -0.096 40.679 40.800 -0.042 0.000 0.955 204 D HN 0.351 nan 8.370 nan 0.000 0.465 205 I N 0.879 121.455 120.570 0.010 0.000 2.252 205 I HA -0.182 3.988 4.170 -0.001 0.000 0.245 205 I C 2.217 178.388 176.117 0.090 0.000 1.102 205 I CA 0.904 62.237 61.300 0.056 0.000 1.385 205 I CB -0.035 38.005 38.000 0.068 0.000 1.064 205 I HN -0.124 nan 8.210 nan 0.000 0.414 206 E N 0.771 121.003 120.200 0.054 0.000 2.150 206 E HA -0.196 4.153 4.350 -0.001 0.000 0.193 206 E C 2.012 178.677 176.600 0.108 0.000 0.985 206 E CA 1.062 57.515 56.400 0.088 0.000 0.814 206 E CB -0.136 29.588 29.700 0.040 0.000 0.752 206 E HN 0.558 nan 8.360 nan 0.000 0.466 207 E N -0.046 120.163 120.200 0.014 0.000 2.072 207 E HA -0.082 4.268 4.350 -0.001 0.000 0.190 207 E C 1.995 178.623 176.600 0.047 0.000 0.982 207 E CA 1.277 57.682 56.400 0.008 0.000 0.803 207 E CB -0.004 29.675 29.700 -0.035 0.000 0.755 207 E HN 0.125 nan 8.360 nan 0.000 0.453 208 T N -0.080 114.516 114.554 0.070 0.000 2.788 208 T HA -0.202 4.148 4.350 -0.001 0.000 0.268 208 T C 1.686 176.473 174.700 0.145 0.000 1.044 208 T CA 1.716 63.872 62.100 0.093 0.000 1.139 208 T CB -0.352 68.572 68.868 0.094 0.000 0.867 208 T HN 0.325 nan 8.240 nan 0.000 0.454 209 H N 0.949 120.083 119.070 0.107 0.000 2.321 209 H HA 0.067 4.622 4.556 -0.001 0.000 0.300 209 H C 1.985 177.381 175.328 0.113 0.000 1.087 209 H CA 1.386 57.541 56.048 0.177 0.000 1.319 209 H CB -0.483 29.388 29.762 0.181 0.000 1.379 209 H HN 0.260 nan 8.280 nan 0.000 0.501 210 L N 0.267 121.471 121.223 -0.033 0.000 2.109 210 L HA -0.064 4.276 4.340 -0.001 0.000 0.207 210 L C 2.577 179.381 176.870 -0.110 0.000 1.086 210 L CA 1.216 55.986 54.840 -0.116 0.000 0.760 210 L CB -0.385 41.675 42.059 0.002 0.000 0.910 210 L HN 0.486 nan 8.230 nan 0.000 0.437 211 I N -3.188 117.349 120.570 -0.056 0.000 2.394 211 I HA -0.272 3.897 4.170 -0.001 0.000 0.251 211 I C 2.466 178.521 176.117 -0.102 0.000 1.136 211 I CA 1.553 62.816 61.300 -0.062 0.000 1.425 211 I CB -0.607 37.375 38.000 -0.030 0.000 1.079 211 I HN 0.165 nan 8.210 nan 0.000 0.425 212 H N 1.349 120.287 119.070 -0.219 0.000 2.333 212 H HA 0.013 4.568 4.556 -0.001 0.000 0.302 212 H C 2.207 177.301 175.328 -0.390 0.000 1.075 212 H CA 2.138 57.987 56.048 -0.331 0.000 1.348 212 H CB 0.032 29.497 29.762 -0.496 0.000 1.393 212 H HN 0.284 nan 8.280 nan 0.000 0.509 213 I N 0.515 120.920 120.570 -0.274 0.000 2.226 213 I HA -0.259 3.911 4.170 -0.001 0.000 0.245 213 I C 2.110 178.116 176.117 -0.185 0.000 1.100 213 I CA 1.325 62.481 61.300 -0.240 0.000 1.374 213 I CB -0.200 37.652 38.000 -0.246 0.000 1.057 213 I HN 0.304 nan 8.210 nan 0.000 0.413 214 K N 0.466 120.766 120.400 -0.167 0.000 2.211 214 K HA -0.159 4.161 4.320 -0.001 0.000 0.203 214 K C 1.830 178.346 176.600 -0.141 0.000 1.050 214 K CA 1.063 57.272 56.287 -0.130 0.000 0.945 214 K CB -0.073 32.367 32.500 -0.102 0.000 0.732 214 K HN 0.433 nan 8.250 nan 0.000 0.451 215 E N 0.644 120.727 120.200 -0.196 0.000 2.152 215 E HA -0.075 4.275 4.350 -0.001 0.000 0.192 215 E C 1.960 178.435 176.600 -0.209 0.000 0.983 215 E CA 0.560 56.832 56.400 -0.214 0.000 0.818 215 E CB 0.047 29.570 29.700 -0.296 0.000 0.758 215 E HN 0.248 nan 8.360 nan 0.000 0.467 216 I N 0.764 121.195 120.570 -0.232 0.000 2.286 216 I HA -0.243 3.926 4.170 -0.001 0.000 0.245 216 I C 2.176 178.237 176.117 -0.093 0.000 1.104 216 I CA 0.963 62.169 61.300 -0.157 0.000 1.397 216 I CB -0.093 37.828 38.000 -0.132 0.000 1.072 216 I HN 0.094 nan 8.210 nan 0.000 0.417 217 I N 0.687 121.202 120.570 -0.092 0.000 2.361 217 I HA -0.195 3.975 4.170 -0.001 0.000 0.251 217 I C 2.612 178.692 176.117 -0.061 0.000 1.133 217 I CA 1.379 62.639 61.300 -0.066 0.000 1.413 217 I CB -0.790 37.165 38.000 -0.076 0.000 1.073 217 I HN 0.252 nan 8.210 nan 0.000 0.424 218 G N 0.036 108.789 108.800 -0.079 0.000 2.418 218 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.217 218 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.217 218 G C 1.770 176.635 174.900 -0.058 0.000 1.158 218 G CA 0.975 46.033 45.100 -0.069 0.000 0.771 218 G HN 0.364 nan 8.290 nan 0.000 0.545 219 S N 0.203 115.864 115.700 -0.065 0.000 2.383 219 S HA -0.076 4.393 4.470 -0.001 0.000 0.227 219 S C 2.156 176.738 174.600 -0.029 0.000 1.026 219 S CA 1.009 59.179 58.200 -0.049 0.000 0.981 219 S CB -0.237 62.929 63.200 -0.057 0.000 0.818 219 S HN 0.282 nan 8.310 nan 0.000 0.472 220 L N 1.811 123.020 121.223 -0.023 0.000 2.012 220 L HA -0.067 4.273 4.340 -0.001 0.000 0.210 220 L C 2.138 179.005 176.870 -0.005 0.000 1.073 220 L CA 1.794 56.633 54.840 -0.002 0.000 0.748 220 L CB -0.878 41.189 42.059 0.013 0.000 0.891 220 L HN 0.126 nan 8.230 nan 0.000 0.431 221 S N -0.123 115.566 115.700 -0.017 0.000 2.423 221 S HA -0.106 4.364 4.470 -0.001 0.000 0.231 221 S C 1.702 176.289 174.600 -0.022 0.000 1.014 221 S CA 1.042 59.229 58.200 -0.022 0.000 0.965 221 S CB -0.494 62.687 63.200 -0.032 0.000 0.785 221 S HN 0.539 nan 8.310 nan 0.000 0.495 222 N N 2.068 120.754 118.700 -0.023 0.000 2.142 222 N HA 0.057 4.797 4.740 -0.001 0.000 0.186 222 N C 1.828 177.331 175.510 -0.012 0.000 1.023 222 N CA 1.279 54.317 53.050 -0.020 0.000 0.852 222 N CB -0.657 37.815 38.487 -0.024 0.000 0.998 222 N HN 0.391 nan 8.380 nan 0.000 0.424 223 A N 1.024 123.838 122.820 -0.010 0.000 1.902 223 A HA -0.050 4.270 4.320 -0.001 0.000 0.217 223 A C 2.326 179.907 177.584 -0.004 0.000 1.181 223 A CA 0.915 52.948 52.037 -0.007 0.000 0.623 223 A CB -0.693 18.305 19.000 -0.003 0.000 0.818 223 A HN 0.214 nan 8.150 nan 0.000 0.443 224 I N -0.503 120.065 120.570 -0.002 0.000 2.179 224 I HA -0.278 3.892 4.170 -0.001 0.000 0.242 224 I C 2.570 178.696 176.117 0.015 0.000 1.088 224 I CA 1.896 63.196 61.300 0.001 0.000 1.357 224 I CB -0.235 37.761 38.000 -0.007 0.000 1.051 224 I HN 0.372 nan 8.210 nan 0.000 0.409 225 K N 0.929 121.330 120.400 0.001 0.000 2.063 225 K HA -0.272 4.048 4.320 -0.001 0.000 0.208 225 K C 2.093 178.723 176.600 0.050 0.000 1.048 225 K CA 1.827 58.124 56.287 0.018 0.000 0.928 225 K CB -0.077 32.420 32.500 -0.005 0.000 0.713 225 K HN 0.309 nan 8.250 nan 0.000 0.442 226 E N 0.181 120.393 120.200 0.020 0.000 2.028 226 E HA -0.190 4.160 4.350 -0.001 0.000 0.191 226 E C 1.992 178.591 176.600 -0.002 0.000 0.988 226 E CA 1.222 57.627 56.400 0.008 0.000 0.799 226 E CB -0.015 29.682 29.700 -0.006 0.000 0.755 226 E HN 0.228 nan 8.360 nan 0.000 0.447 227 I N 1.035 121.598 120.570 -0.012 0.000 2.315 227 I HA -0.259 3.910 4.170 -0.001 0.000 0.248 227 I C 2.444 178.525 176.117 -0.059 0.000 1.117 227 I CA 1.268 62.533 61.300 -0.057 0.000 1.404 227 I CB -0.540 37.408 38.000 -0.088 0.000 1.071 227 I HN 0.314 nan 8.210 nan 0.000 0.419 228 H N -0.074 118.944 119.070 -0.088 0.000 2.387 228 H HA -0.172 4.384 4.556 -0.001 0.000 0.299 228 H C 2.199 177.497 175.328 -0.050 0.000 1.099 228 H CA 1.567 57.576 56.048 -0.064 0.000 1.315 228 H CB 0.109 29.851 29.762 -0.032 0.000 1.380 228 H HN 0.215 nan 8.280 nan 0.000 0.513 229 L N 1.153 122.375 121.223 -0.001 0.000 2.072 229 L HA -0.135 4.204 4.340 -0.001 0.000 0.205 229 L C 2.740 179.553 176.870 -0.095 0.000 1.079 229 L CA 1.364 56.181 54.840 -0.039 0.000 0.752 229 L CB -0.438 41.629 42.059 0.013 0.000 0.906 229 L HN 0.256 nan 8.230 nan 0.000 0.436 230 Q N -0.806 118.938 119.800 -0.094 0.000 2.084 230 Q HA -0.206 4.134 4.340 -0.001 0.000 0.202 230 Q C 2.296 178.192 176.000 -0.174 0.000 0.978 230 Q CA 1.841 57.579 55.803 -0.109 0.000 0.844 230 Q CB -0.184 28.498 28.738 -0.093 0.000 0.898 230 Q HN 0.527 nan 8.270 nan 0.000 0.426 231 I N 0.158 120.584 120.570 -0.240 0.000 2.226 231 I HA -0.210 3.960 4.170 -0.001 0.000 0.245 231 I C 2.279 178.094 176.117 -0.504 0.000 1.100 231 I CA 1.198 62.276 61.300 -0.370 0.000 1.374 231 I CB -0.481 37.325 38.000 -0.322 0.000 1.057 231 I HN 0.277 nan 8.210 nan 0.000 0.413 232 G N -0.353 108.258 108.800 -0.314 0.000 2.443 232 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.219 232 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.219 232 G C 1.567 176.417 174.900 -0.083 0.000 1.131 232 G CA 0.309 45.322 45.100 -0.145 0.000 0.775 232 G HN 0.414 nan 8.290 nan 0.000 0.547 233 Q N -0.409 119.324 119.800 -0.111 0.000 2.245 233 Q HA 0.060 4.399 4.340 -0.001 0.000 0.201 233 Q C 2.735 178.702 176.000 -0.055 0.000 0.955 233 Q CA 0.556 56.323 55.803 -0.059 0.000 0.870 233 Q CB 0.076 28.782 28.738 -0.054 0.000 0.945 233 Q HN 0.390 nan 8.270 nan 0.000 0.461 234 V N 0.557 120.392 119.914 -0.132 0.000 2.358 234 V HA -0.242 3.878 4.120 -0.001 0.000 0.246 234 V C 1.920 178.007 176.094 -0.012 0.000 1.047 234 V CA 1.670 63.907 62.300 -0.106 0.000 1.035 234 V CB -0.564 31.148 31.823 -0.185 0.000 0.658 234 V HN 0.417 nan 8.190 nan 0.000 0.452 235 H N -0.016 119.067 119.070 0.022 0.000 2.353 235 H HA -0.078 4.478 4.556 -0.001 0.000 0.300 235 H C 2.422 177.809 175.328 0.098 0.000 1.090 235 H CA 1.466 57.544 56.048 0.051 0.000 1.327 235 H CB -0.109 29.660 29.762 0.012 0.000 1.383 235 H HN 0.406 nan 8.280 nan 0.000 0.508 236 E N 0.746 121.043 120.200 0.162 0.000 2.107 236 E HA -0.121 4.228 4.350 -0.001 0.000 0.191 236 E C 2.195 178.838 176.600 0.071 0.000 0.982 236 E CA 0.362 56.820 56.400 0.096 0.000 0.809 236 E CB -0.011 29.720 29.700 0.052 0.000 0.756 236 E HN 0.611 nan 8.360 nan 0.000 0.459 237 E N -0.109 120.133 120.200 0.069 0.000 2.110 237 E HA -0.186 4.163 4.350 -0.001 0.000 0.193 237 E C 1.955 178.595 176.600 0.066 0.000 0.988 237 E CA 0.678 57.108 56.400 0.049 0.000 0.804 237 E CB -0.174 29.550 29.700 0.041 0.000 0.745 237 E HN 0.151 nan 8.360 nan 0.000 0.458 238 F N 1.202 121.135 119.950 -0.029 0.000 2.134 238 F HA -0.153 4.374 4.527 -0.001 0.000 0.299 238 F C 1.914 177.668 175.800 -0.076 0.000 1.097 238 F CA 1.320 59.282 58.000 -0.063 0.000 1.264 238 F CB -0.135 38.831 39.000 -0.056 0.000 1.001 238 F HN -0.002 nan 8.300 nan 0.000 0.479 239 I N 0.931 121.473 120.570 -0.048 0.000 2.179 239 I HA -0.373 3.797 4.170 -0.001 0.000 0.242 239 I C 1.912 177.919 176.117 -0.183 0.000 1.088 239 I CA 2.002 63.220 61.300 -0.136 0.000 1.357 239 I CB -0.608 37.392 38.000 -0.000 0.000 1.051 239 I HN 0.340 nan 8.210 nan 0.000 0.409 240 N N -0.280 118.350 118.700 -0.116 0.000 2.416 240 N HA -0.115 4.625 4.740 -0.001 0.000 0.177 240 N C 1.401 176.832 175.510 -0.131 0.000 1.036 240 N CA 0.729 53.717 53.050 -0.103 0.000 0.901 240 N CB -0.494 37.959 38.487 -0.056 0.000 0.976 240 N HN 0.149 nan 8.380 nan 0.000 0.444 241 N N 0.345 118.946 118.700 -0.164 0.000 2.188 241 N HA -0.023 4.717 4.740 -0.001 0.000 0.184 241 N C 1.251 176.609 175.510 -0.253 0.000 1.018 241 N CA 0.904 53.849 53.050 -0.176 0.000 0.858 241 N CB -0.161 38.235 38.487 -0.151 0.000 0.989 241 N HN 0.253 nan 8.380 nan 0.000 0.426 242 M N 0.106 119.463 119.600 -0.405 0.000 2.296 242 M HA 0.082 4.562 4.480 -0.001 0.000 0.265 242 M C 1.881 178.046 176.300 -0.225 0.000 1.064 242 M CA 0.501 55.562 55.300 -0.398 0.000 1.109 242 M CB -0.954 31.289 32.600 -0.596 0.000 1.396 242 M HN 0.101 nan 8.290 nan 0.000 0.430 243 A N 0.482 123.193 122.820 -0.181 0.000 1.898 243 A HA -0.096 4.224 4.320 -0.001 0.000 0.214 243 A C 1.939 179.469 177.584 -0.090 0.000 1.183 243 A CA 1.250 53.219 52.037 -0.113 0.000 0.622 243 A CB -0.519 18.427 19.000 -0.091 0.000 0.824 243 A HN 0.410 nan 8.150 nan 0.000 0.444 244 N N 0.432 119.076 118.700 -0.093 0.000 2.244 244 N HA -0.062 4.677 4.740 -0.001 0.000 0.183 244 N C 0.190 175.659 175.510 -0.068 0.000 1.016 244 N CA 1.240 54.248 53.050 -0.069 0.000 0.866 244 N CB -0.640 37.809 38.487 -0.063 0.000 0.980 244 N HN 0.327 nan 8.380 nan 0.000 0.430 245 T N 1.059 115.558 114.554 -0.092 0.000 3.842 245 T HA 0.039 4.389 4.350 -0.001 0.000 0.267 245 T C 0.537 175.196 174.700 -0.069 0.000 1.173 245 T CA 0.140 62.190 62.100 -0.085 0.000 1.142 245 T CB -0.271 68.526 68.868 -0.118 0.000 1.191 245 T HN 0.025 nan 8.240 nan 0.000 0.895 246 T N 1.147 115.672 114.554 -0.048 0.000 2.868 246 T HA 0.181 4.531 4.350 -0.001 0.000 0.292 246 T C 1.787 176.474 174.700 -0.021 0.000 1.028 246 T CA -0.720 61.360 62.100 -0.034 0.000 1.059 246 T CB 0.673 69.525 68.868 -0.026 0.000 0.991 246 T HN 0.186 nan 8.240 nan 0.000 0.531 247 V N 3.431 123.337 119.914 -0.013 0.000 2.332 247 V HA -0.154 3.966 4.120 -0.001 0.000 0.248 247 V C 2.438 178.536 176.094 0.006 0.000 1.055 247 V CA 2.333 64.632 62.300 -0.002 0.000 1.038 247 V CB -0.840 30.982 31.823 -0.001 0.000 0.651 247 V HN 0.906 nan 8.190 nan 0.000 0.450 248 E N 1.117 121.320 120.200 0.004 0.000 2.085 248 E HA -0.218 4.132 4.350 -0.001 0.000 0.194 248 E C 2.312 178.922 176.600 0.016 0.000 0.994 248 E CA 1.758 58.164 56.400 0.011 0.000 0.801 248 E CB -0.412 29.291 29.700 0.005 0.000 0.743 248 E HN 0.750 nan 8.360 nan 0.000 0.453 249 S N 0.807 116.511 115.700 0.006 0.000 2.423 249 S HA -0.083 4.386 4.470 -0.001 0.000 0.231 249 S C 2.017 176.628 174.600 0.019 0.000 1.014 249 S CA 0.661 58.865 58.200 0.007 0.000 0.965 249 S CB -0.310 62.886 63.200 -0.007 0.000 0.785 249 S HN 0.155 nan 8.310 nan 0.000 0.495 250 L N 0.404 121.638 121.223 0.019 0.000 2.095 250 L HA 0.078 4.417 4.340 -0.001 0.000 0.204 250 L C 2.552 179.470 176.870 0.081 0.000 1.080 250 L CA 0.540 55.400 54.840 0.034 0.000 0.759 250 L CB -0.440 41.625 42.059 0.011 0.000 0.914 250 L HN 0.255 nan 8.230 nan 0.000 0.439 251 I N 0.197 120.810 120.570 0.072 0.000 2.179 251 I HA -0.327 3.842 4.170 -0.001 0.000 0.242 251 I C 2.600 178.796 176.117 0.132 0.000 1.088 251 I CA 1.622 62.987 61.300 0.108 0.000 1.357 251 I CB -0.953 37.089 38.000 0.070 0.000 1.051 251 I HN 0.471 nan 8.210 nan 0.000 0.409 252 Q N 1.066 120.914 119.800 0.079 0.000 2.084 252 Q HA -0.270 4.069 4.340 -0.001 0.000 0.202 252 Q C 2.211 178.246 176.000 0.060 0.000 0.978 252 Q CA 1.873 57.710 55.803 0.057 0.000 0.844 252 Q CB 0.046 28.803 28.738 0.032 0.000 0.898 252 Q HN 0.233 nan 8.270 nan 0.000 0.426 253 K N -0.084 120.360 120.400 0.074 0.000 2.032 253 K HA -0.186 4.134 4.320 -0.001 0.000 0.209 253 K C 1.684 178.346 176.600 0.103 0.000 1.048 253 K CA 1.749 58.080 56.287 0.074 0.000 0.927 253 K CB -0.469 32.076 32.500 0.075 0.000 0.712 253 K HN 0.331 nan 8.250 nan 0.000 0.441 254 F N 0.110 120.068 119.950 0.013 0.000 2.206 254 F HA -0.029 4.497 4.527 -0.001 0.000 0.298 254 F C 1.818 177.628 175.800 0.016 0.000 1.090 254 F CA 1.221 59.233 58.000 0.019 0.000 1.323 254 F CB -0.245 38.770 39.000 0.025 0.000 1.028 254 F HN 0.071 nan 8.300 nan 0.000 0.492 255 A N 0.231 123.007 122.820 -0.074 0.000 1.898 255 A HA -0.169 4.150 4.320 -0.001 0.000 0.216 255 A C 2.075 179.558 177.584 -0.169 0.000 1.181 255 A CA 1.840 53.783 52.037 -0.157 0.000 0.620 255 A CB -0.787 18.212 19.000 -0.001 0.000 0.819 255 A HN 0.549 nan 8.150 nan 0.000 0.442 256 E N -0.810 119.332 120.200 -0.096 0.000 2.107 256 E HA -0.100 4.250 4.350 -0.001 0.000 0.191 256 E C 2.209 178.749 176.600 -0.100 0.000 0.982 256 E CA 1.108 57.462 56.400 -0.075 0.000 0.809 256 E CB -0.095 29.585 29.700 -0.034 0.000 0.756 256 E HN 0.577 nan 8.360 nan 0.000 0.459 257 S N 0.107 115.732 115.700 -0.125 0.000 2.388 257 S HA -0.036 4.434 4.470 -0.001 0.000 0.223 257 S C 1.669 176.163 174.600 -0.176 0.000 1.034 257 S CA 0.992 59.126 58.200 -0.110 0.000 0.963 257 S CB 0.209 63.379 63.200 -0.050 0.000 0.827 257 S HN -0.094 nan 8.310 nan 0.000 0.481 258 K N 0.843 121.024 120.400 -0.364 0.000 2.438 258 K HA 0.374 4.694 4.320 -0.001 0.000 0.205 258 K C 0.334 176.698 176.600 -0.392 0.000 1.033 258 K CA -0.006 56.036 56.287 -0.408 0.000 1.089 258 K CB 0.653 32.794 32.500 -0.599 0.000 0.857 258 K HN 0.315 nan 8.250 nan 0.000 0.522 259 G N -0.004 108.610 108.800 -0.310 0.000 2.441 259 G HA2 0.037 3.997 3.960 -0.001 0.000 0.243 259 G HA3 0.037 3.997 3.960 -0.001 0.000 0.243 259 G C 0.848 175.680 174.900 -0.114 0.000 1.281 259 G CA -0.010 44.973 45.100 -0.195 0.000 0.854 259 G HN 0.304 nan 8.290 nan 0.000 0.560 260 T N -1.069 113.440 114.554 -0.075 0.000 3.081 260 T HA 0.463 4.812 4.350 -0.001 0.000 0.255 260 T C 1.035 175.716 174.700 -0.032 0.000 1.113 260 T CA 0.539 62.612 62.100 -0.044 0.000 1.082 260 T CB 0.161 69.014 68.868 -0.024 0.000 0.939 260 T HN 1.847 nan 8.240 nan 0.000 0.506 261 G N 0.284 109.063 108.800 -0.034 0.000 2.318 261 G HA2 0.215 4.174 3.960 -0.001 0.000 0.302 261 G HA3 0.215 4.174 3.960 -0.001 0.000 0.302 261 G C -0.246 174.642 174.900 -0.020 0.000 1.633 261 G CA -0.718 44.367 45.100 -0.025 0.000 0.965 261 G HN 0.032 nan 8.290 nan 0.000 0.698 262 K N -0.289 120.101 120.400 -0.017 0.000 2.305 262 K HA 0.035 4.355 4.320 -0.001 0.000 0.199 262 K C 0.918 177.514 176.600 -0.008 0.000 1.047 262 K CA 0.826 57.105 56.287 -0.013 0.000 0.976 262 K CB 0.188 32.681 32.500 -0.012 0.000 0.765 262 K HN 0.646 nan 8.250 nan 0.000 0.474 263 E N 2.883 123.078 120.200 -0.008 0.000 2.223 263 E HA 0.069 4.418 4.350 -0.001 0.000 0.282 263 E C -0.667 175.932 176.600 -0.003 0.000 1.046 263 E CA -0.187 56.210 56.400 -0.005 0.000 0.857 263 E CB 0.616 30.313 29.700 -0.005 0.000 1.055 263 E HN 0.035 nan 8.360 nan 0.000 0.409 264 R N 3.135 123.635 120.500 -0.001 0.000 2.615 264 R HA 0.285 4.624 4.340 -0.001 0.000 0.270 264 R C -1.681 174.620 176.300 0.002 0.000 1.081 264 R CA -1.542 54.559 56.100 0.001 0.000 1.154 264 R CB -0.490 29.812 30.300 0.003 0.000 1.063 264 R HN 0.498 nan 8.270 nan 0.000 0.519 265 P HA -0.036 nan 4.420 nan 0.000 0.261 265 P C -0.028 177.275 177.300 0.004 0.000 1.183 265 P CA 0.170 63.273 63.100 0.004 0.000 0.761 265 P CB 0.279 31.982 31.700 0.005 0.000 0.785 266 G N 2.627 111.429 108.800 0.003 0.000 2.606 266 G HA2 0.309 4.268 3.960 -0.001 0.000 0.252 266 G HA3 0.309 4.268 3.960 -0.001 0.000 0.252 266 G C -0.548 174.356 174.900 0.006 0.000 1.206 266 G CA -0.670 44.432 45.100 0.003 0.000 0.861 266 G HN 0.587 nan 8.290 nan 0.000 0.561 267 L N 0.828 122.055 121.223 0.006 0.000 2.410 267 L HA 0.439 4.779 4.340 -0.001 0.000 0.273 267 L C -0.182 176.694 176.870 0.011 0.000 1.144 267 L CA 0.142 54.987 54.840 0.010 0.000 0.863 267 L CB 0.219 42.284 42.059 0.010 0.000 1.140 267 L HN 0.315 nan 8.230 nan 0.000 0.463 268 I N 5.438 126.018 120.570 0.016 0.000 2.355 268 I HA 0.370 4.540 4.170 -0.001 0.000 0.288 268 I C -0.162 175.975 176.117 0.034 0.000 0.999 268 I CA -0.411 60.900 61.300 0.019 0.000 1.163 268 I CB 1.262 39.273 38.000 0.018 0.000 1.316 268 I HN 0.670 nan 8.210 nan 0.000 0.454 269 E N 4.481 124.703 120.200 0.035 0.000 2.235 269 E HA 0.343 4.692 4.350 -0.001 0.000 0.265 269 E C -0.994 175.659 176.600 0.090 0.000 0.940 269 E CA -0.982 55.459 56.400 0.068 0.000 0.819 269 E CB 2.452 32.186 29.700 0.057 0.000 1.206 269 E HN 0.374 nan 8.360 nan 0.000 0.409 270 F N 2.973 122.924 119.950 0.000 0.000 2.571 270 F HA 0.012 4.539 4.527 -0.001 0.000 0.384 270 F C -0.050 175.750 175.800 0.000 0.000 1.058 270 F CA 0.058 58.059 58.000 0.000 0.000 1.200 270 F CB 0.250 39.251 39.000 0.000 0.000 1.077 270 F HN 0.250 nan 8.300 nan 0.000 0.558 271 E N 5.554 125.349 120.200 -0.675 0.000 2.182 271 E HA 0.252 4.601 4.350 -0.001 0.000 0.258 271 E C -1.113 175.009 176.600 -0.796 0.000 0.879 271 E CA -0.893 55.166 56.400 -0.569 0.000 0.754 271 E CB 1.033 30.578 29.700 -0.258 0.000 1.162 271 E HN 0.749 nan 8.360 nan 0.000 0.419 272 E N 2.301 122.066 120.200 -0.724 0.000 2.398 272 E HA 0.172 4.522 4.350 -0.001 0.000 0.263 272 E C 0.194 176.665 176.600 -0.215 0.000 1.046 272 E CA -0.893 55.243 56.400 -0.441 0.000 0.908 272 E CB 0.401 30.043 29.700 -0.097 0.000 0.963 272 E HN 0.687 nan 8.360 nan 0.000 0.431 273 C N 2.451 121.673 119.300 -0.130 0.000 2.689 273 C HA 0.235 4.695 4.460 -0.001 0.000 0.409 273 C C 0.477 175.440 174.990 -0.046 0.000 1.293 273 C CA -0.999 57.973 59.018 -0.076 0.000 2.136 273 C CB -0.115 27.600 27.740 -0.042 0.000 2.719 273 C HN 0.721 nan 8.230 nan 0.000 0.644 274 D N 0.000 120.377 120.400 -0.038 0.000 6.856 274 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 274 D CA 0.000 53.985 54.000 -0.025 0.000 0.868 274 D CB 0.000 40.786 40.800 -0.023 0.000 0.688 274 D HN 0.000 nan 8.370 nan 0.000 0.683