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 1k5h_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKQLTILGST GSIGcSTLDV VRHNPEHFRV VALVAGKNVT RMVEQCLEFS DATA SEQUENCE PRYAVMDDEA SAKLLKTMLQ QQGSRTEVLS GQQAACDMAA LEDVDQVMAA DATA SEQUENCE IVGAAGLLPT LAAIRAGKTI LLANKESLVT CGRLFMDAVK QSKAQLLPVD DATA SEQUENCE SEHNAIFQSL PQPIQHNLGY ADLEQNGVVS ILLTGSGGPF RETPLRDLAT DATA SEQUENCE MTPDQAcRHP NWSMGRKISV DSATMMNKGL EYIEARWLFN ASASQMEVLI DATA SEQUENCE HPQSVIHSMV RYQDGSVLAQ LGEPDMRTPI AHTMAWPNRV NSGVKPLDFC DATA SEQUENCE KLSALTFAAP DYDRYPCLKL AMEAFEQGQA ATTALNAANE ITVAAFLAQQ DATA SEQUENCE IRFTDIAALN LSVLEKMDMR EPQCVDDVLS VDANAREVAR KEVMRLAS 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.282 55.300 -0.030 0.000 0.988 1 M CB 0.000 32.589 32.600 -0.019 0.000 1.302 2 K N 3.811 124.220 120.400 0.014 0.000 2.235 2 K HA 0.564 4.884 4.320 -0.000 0.000 0.266 2 K C -0.898 175.802 176.600 0.167 0.000 0.980 2 K CA -0.712 55.645 56.287 0.116 0.000 0.849 2 K CB 1.710 34.336 32.500 0.209 0.000 1.098 2 K HN 0.671 nan 8.250 nan 0.000 0.445 3 Q N 3.391 123.260 119.800 0.116 0.000 2.241 3 Q HA 0.547 4.887 4.340 -0.000 0.000 0.254 3 Q C -0.470 175.584 176.000 0.090 0.000 0.917 3 Q CA -0.696 55.166 55.803 0.098 0.000 0.919 3 Q CB 1.490 30.269 28.738 0.067 0.000 1.237 3 Q HN 0.502 nan 8.270 nan 0.000 0.434 4 L N -1.673 119.590 121.223 0.067 0.000 2.469 4 L HA 0.739 5.079 4.340 -0.000 0.000 0.256 4 L C -0.965 175.910 176.870 0.009 0.000 1.006 4 L CA -0.841 54.019 54.840 0.033 0.000 0.832 4 L CB 2.494 44.559 42.059 0.009 0.000 1.421 4 L HN 0.310 nan 8.230 nan 0.000 0.410 5 T N 2.704 117.260 114.554 0.002 0.000 2.824 5 T HA 0.642 4.992 4.350 -0.000 0.000 0.280 5 T C -0.247 174.438 174.700 -0.026 0.000 0.995 5 T CA -0.178 61.923 62.100 0.001 0.000 1.009 5 T CB 1.173 70.048 68.868 0.012 0.000 0.955 5 T HN 0.432 nan 8.240 nan 0.000 0.452 6 I N 3.962 124.513 120.570 -0.032 0.000 2.355 6 I HA 0.335 4.505 4.170 -0.000 0.000 0.288 6 I C -0.455 175.645 176.117 -0.028 0.000 0.999 6 I CA -0.688 60.583 61.300 -0.047 0.000 1.163 6 I CB 1.281 39.237 38.000 -0.073 0.000 1.316 6 I HN 0.350 nan 8.210 nan 0.000 0.454 7 L N 6.788 127.995 121.223 -0.027 0.000 2.282 7 L HA 0.490 4.830 4.340 -0.000 0.000 0.287 7 L C 0.737 177.596 176.870 -0.017 0.000 1.075 7 L CA -0.276 54.553 54.840 -0.018 0.000 0.839 7 L CB 0.657 42.707 42.059 -0.016 0.000 1.219 7 L HN 0.975 nan 8.230 nan 0.000 0.434 8 G N 1.539 110.330 108.800 -0.015 0.000 2.683 8 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.234 8 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.234 8 G C 0.606 175.497 174.900 -0.015 0.000 1.135 8 G CA 0.116 45.208 45.100 -0.014 0.000 0.975 8 G HN 0.720 nan 8.290 nan 0.000 0.511 9 S N -1.114 114.578 115.700 -0.013 0.000 2.561 9 S HA 0.087 4.557 4.470 -0.000 0.000 0.225 9 S C 1.779 176.380 174.600 0.003 0.000 0.977 9 S CA 1.561 59.753 58.200 -0.013 0.000 0.926 9 S CB 0.004 63.199 63.200 -0.009 0.000 0.769 9 S HN 1.592 nan 8.310 nan 0.000 0.533 10 T N -1.773 112.784 114.554 0.005 0.000 3.214 10 T HA 0.589 4.939 4.350 -0.000 0.000 0.264 10 T C 0.621 175.336 174.700 0.024 0.000 1.012 10 T CA -0.130 61.980 62.100 0.017 0.000 0.901 10 T CB 0.327 69.201 68.868 0.011 0.000 1.070 10 T HN 0.377 nan 8.240 nan 0.000 0.561 11 G N 0.263 109.075 108.800 0.020 0.000 2.887 11 G HA2 0.469 4.429 3.960 -0.000 0.000 0.277 11 G HA3 0.469 4.429 3.960 -0.000 0.000 0.277 11 G C 0.809 175.727 174.900 0.030 0.000 1.346 11 G CA -0.067 45.054 45.100 0.036 0.000 1.058 11 G HN 0.096 nan 8.290 nan 0.000 0.535 12 S N -1.105 114.615 115.700 0.033 0.000 2.353 12 S HA -0.143 4.327 4.470 -0.000 0.000 0.222 12 S C 2.426 177.027 174.600 0.002 0.000 1.035 12 S CA 1.758 59.971 58.200 0.021 0.000 1.025 12 S CB -0.537 62.675 63.200 0.020 0.000 0.902 12 S HN 0.424 nan 8.310 nan 0.000 0.440 13 I N 1.583 122.149 120.570 -0.006 0.000 2.286 13 I HA -0.036 4.134 4.170 -0.000 0.000 0.248 13 I C 2.705 178.800 176.117 -0.038 0.000 1.115 13 I CA 1.023 62.309 61.300 -0.024 0.000 1.392 13 I CB -0.925 37.061 38.000 -0.024 0.000 1.065 13 I HN 0.446 nan 8.210 nan 0.000 0.418 14 G N 0.597 109.380 108.800 -0.029 0.000 2.511 14 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.216 14 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.216 14 G C 1.692 176.562 174.900 -0.050 0.000 1.218 14 G CA 1.229 46.303 45.100 -0.042 0.000 0.788 14 G HN 0.462 nan 8.290 nan 0.000 0.560 15 c N 0.902 119.491 118.600 -0.018 0.000 2.413 15 c HA -0.015 4.555 4.570 -0.000 0.000 0.277 15 c C 3.398 177.469 174.090 -0.031 0.000 1.265 15 c CA 1.098 57.424 56.329 -0.005 0.000 1.752 15 c CB -1.094 41.429 42.510 0.023 0.000 1.998 15 c HN 0.408 nan 8.230 nan 0.000 0.489 16 S N 1.100 116.779 115.700 -0.035 0.000 2.359 16 S HA -0.181 4.289 4.470 -0.000 0.000 0.224 16 S C 1.903 176.450 174.600 -0.089 0.000 1.035 16 S CA 2.151 60.324 58.200 -0.045 0.000 1.018 16 S CB -0.685 62.495 63.200 -0.034 0.000 0.876 16 S HN 0.748 nan 8.310 nan 0.000 0.448 17 T N 3.068 117.555 114.554 -0.112 0.000 2.652 17 T HA -0.025 4.325 4.350 -0.000 0.000 0.267 17 T C 1.786 176.342 174.700 -0.239 0.000 1.039 17 T CA 1.109 63.104 62.100 -0.175 0.000 1.153 17 T CB -0.573 68.189 68.868 -0.176 0.000 0.863 17 T HN 0.234 nan 8.240 nan 0.000 0.428 18 L N 0.862 121.940 121.223 -0.240 0.000 2.127 18 L HA -0.143 4.197 4.340 -0.000 0.000 0.211 18 L C 2.525 179.273 176.870 -0.202 0.000 1.089 18 L CA 1.338 55.959 54.840 -0.366 0.000 0.757 18 L CB -0.516 41.361 42.059 -0.304 0.000 0.899 18 L HN 0.247 nan 8.230 nan 0.000 0.434 19 D N -0.570 119.750 120.400 -0.133 0.000 2.219 19 D HA -0.133 4.507 4.640 -0.000 0.000 0.205 19 D C 2.000 178.080 176.300 -0.366 0.000 0.970 19 D CA 0.697 54.573 54.000 -0.206 0.000 0.851 19 D CB 0.266 40.966 40.800 -0.167 0.000 0.943 19 D HN 0.058 nan 8.370 nan 0.000 0.488 20 V N -0.411 119.373 119.914 -0.217 0.000 2.719 20 V HA -0.112 4.008 4.120 -0.000 0.000 0.252 20 V C 2.398 178.472 176.094 -0.033 0.000 1.065 20 V CA 0.821 63.048 62.300 -0.122 0.000 1.086 20 V CB 0.099 31.831 31.823 -0.152 0.000 0.700 20 V HN 0.132 nan 8.190 nan 0.000 0.467 21 V N 0.069 119.914 119.914 -0.116 0.000 2.488 21 V HA -0.164 3.956 4.120 -0.000 0.000 0.246 21 V C 2.510 178.721 176.094 0.194 0.000 1.046 21 V CA 1.976 64.291 62.300 0.026 0.000 1.053 21 V CB -0.738 30.923 31.823 -0.269 0.000 0.679 21 V HN 0.458 nan 8.190 nan 0.000 0.458 22 R N -0.457 120.141 120.500 0.164 0.000 2.081 22 R HA -0.180 4.160 4.340 -0.000 0.000 0.235 22 R C 2.315 178.752 176.300 0.229 0.000 1.131 22 R CA 1.710 57.961 56.100 0.253 0.000 0.960 22 R CB -0.210 30.179 30.300 0.148 0.000 0.856 22 R HN 0.570 nan 8.270 nan 0.000 0.436 23 H N -0.472 118.706 119.070 0.180 0.000 2.547 23 H HA 0.132 4.688 4.556 -0.000 0.000 0.272 23 H C 0.158 175.591 175.328 0.175 0.000 0.989 23 H CA 0.535 56.674 56.048 0.151 0.000 1.214 23 H CB 0.221 30.064 29.762 0.134 0.000 1.389 23 H HN 0.234 nan 8.280 nan 0.000 0.577 24 N N 1.237 120.140 118.700 0.337 0.000 2.610 24 N HA 0.068 4.808 4.740 -0.000 0.000 0.307 24 N C -2.056 173.585 175.510 0.218 0.000 1.813 24 N CA -0.838 52.398 53.050 0.311 0.000 0.901 24 N CB 1.314 40.111 38.487 0.517 0.000 1.354 24 N HN 0.238 nan 8.380 nan 0.000 0.491 25 P HA -0.103 nan 4.420 nan 0.000 0.234 25 P C 0.401 177.709 177.300 0.014 0.000 1.162 25 P CA 1.137 64.315 63.100 0.130 0.000 0.759 25 P CB 0.388 32.161 31.700 0.122 0.000 0.813 26 E N -1.707 118.426 120.200 -0.113 0.000 2.472 26 E HA -0.004 4.346 4.350 -0.000 0.000 0.196 26 E C 1.264 177.611 176.600 -0.421 0.000 1.033 26 E CA 0.173 56.412 56.400 -0.267 0.000 0.886 26 E CB -0.021 29.464 29.700 -0.358 0.000 0.944 26 E HN 0.487 nan 8.360 nan 0.000 0.492 27 H N -1.197 117.712 119.070 -0.269 0.000 3.058 27 H HA 0.234 4.790 4.556 -0.000 0.000 0.258 27 H C -0.126 174.649 175.328 -0.922 0.000 1.015 27 H CA 0.350 56.008 56.048 -0.651 0.000 1.210 27 H CB 0.684 29.860 29.762 -0.977 0.000 1.481 27 H HN -0.021 nan 8.280 nan 0.000 0.492 28 F N 0.123 120.146 119.950 0.121 0.000 2.629 28 F HA 0.570 5.097 4.527 -0.000 0.000 0.316 28 F C 0.095 175.919 175.800 0.040 0.000 1.081 28 F CA -1.123 56.915 58.000 0.064 0.000 0.954 28 F CB 2.201 41.222 39.000 0.035 0.000 1.337 28 F HN -0.304 nan 8.300 nan 0.000 0.474 29 R N 1.249 121.884 120.500 0.225 0.000 2.542 29 R HA 0.525 4.865 4.340 -0.000 0.000 0.284 29 R C -2.222 174.128 176.300 0.084 0.000 1.167 29 R CA -0.437 55.742 56.100 0.133 0.000 1.000 29 R CB 1.672 32.029 30.300 0.095 0.000 1.229 29 R HN 0.562 nan 8.270 nan 0.000 0.416 30 V N 5.101 125.037 119.914 0.037 0.000 2.585 30 V HA 0.012 4.132 4.120 -0.000 0.000 0.296 30 V C 1.218 177.331 176.094 0.033 0.000 1.035 30 V CA 0.126 62.424 62.300 -0.005 0.000 1.084 30 V CB 1.389 33.177 31.823 -0.059 0.000 0.953 30 V HN 0.665 nan 8.190 nan 0.000 0.483 31 V N 3.680 123.614 119.914 0.033 0.000 2.795 31 V HA 0.405 4.525 4.120 -0.000 0.000 0.243 31 V C 0.777 176.906 176.094 0.059 0.000 1.069 31 V CA 1.388 63.712 62.300 0.040 0.000 1.089 31 V CB 0.376 32.234 31.823 0.059 0.000 0.756 31 V HN 0.976 nan 8.190 nan 0.000 0.471 32 A N -0.379 122.485 122.820 0.072 0.000 2.594 32 A HA 0.782 5.102 4.320 -0.000 0.000 0.295 32 A C -1.576 176.042 177.584 0.058 0.000 1.071 32 A CA -0.425 51.675 52.037 0.105 0.000 0.685 32 A CB 1.460 20.567 19.000 0.179 0.000 1.285 32 A HN 0.148 nan 8.150 nan 0.000 0.405 33 L N 1.027 122.288 121.223 0.062 0.000 2.362 33 L HA 0.758 5.098 4.340 -0.000 0.000 0.271 33 L C -0.989 175.900 176.870 0.032 0.000 1.002 33 L CA -1.087 53.773 54.840 0.034 0.000 0.818 33 L CB 2.085 44.169 42.059 0.041 0.000 1.298 33 L HN 0.460 nan 8.230 nan 0.000 0.420 34 V N 1.647 121.569 119.914 0.013 0.000 2.588 34 V HA 0.926 5.046 4.120 -0.000 0.000 0.304 34 V C -0.143 175.951 176.094 0.001 0.000 1.042 34 V CA -0.288 62.016 62.300 0.007 0.000 0.877 34 V CB 1.582 33.404 31.823 -0.001 0.000 0.996 34 V HN 0.974 nan 8.190 nan 0.000 0.425 35 A N 3.038 125.857 122.820 -0.001 0.000 2.534 35 A HA 0.974 5.294 4.320 -0.000 0.000 0.300 35 A C 0.443 178.018 177.584 -0.015 0.000 1.223 35 A CA 0.139 52.171 52.037 -0.008 0.000 0.666 35 A CB 0.991 19.990 19.000 -0.002 0.000 1.316 35 A HN 0.966 nan 8.150 nan 0.000 0.468 36 G N -0.679 108.106 108.800 -0.026 0.000 2.606 36 G HA2 0.368 4.328 3.960 -0.000 0.000 0.213 36 G HA3 0.368 4.328 3.960 -0.000 0.000 0.213 36 G C 0.368 175.251 174.900 -0.027 0.000 2.020 36 G CA 0.274 45.354 45.100 -0.033 0.000 0.814 36 G HN 0.494 nan 8.290 nan 0.000 0.685 37 K N 0.739 121.116 120.400 -0.038 0.000 2.355 37 K HA 0.153 4.473 4.320 -0.000 0.000 0.198 37 K C 0.494 177.084 176.600 -0.016 0.000 1.039 37 K CA -0.357 55.915 56.287 -0.025 0.000 1.075 37 K CB 0.373 32.856 32.500 -0.028 0.000 0.870 37 K HN 0.171 nan 8.250 nan 0.000 0.540 38 N N 2.801 121.489 118.700 -0.020 0.000 2.819 38 N HA -0.013 4.727 4.740 -0.000 0.000 0.284 38 N C 1.011 176.526 175.510 0.009 0.000 1.196 38 N CA 0.088 53.137 53.050 -0.003 0.000 1.114 38 N CB 0.237 38.724 38.487 -0.001 0.000 1.437 38 N HN -0.190 nan 8.380 nan 0.000 0.518 39 V N 1.916 121.836 119.914 0.010 0.000 2.233 39 V HA -0.327 3.793 4.120 -0.000 0.000 0.247 39 V C 2.522 178.628 176.094 0.019 0.000 1.050 39 V CA 2.493 64.802 62.300 0.014 0.000 1.010 39 V CB -1.253 30.578 31.823 0.013 0.000 0.637 39 V HN 0.667 nan 8.190 nan 0.000 0.444 40 T N 0.092 114.658 114.554 0.019 0.000 2.592 40 T HA -0.414 3.936 4.350 -0.000 0.000 0.267 40 T C 1.910 176.625 174.700 0.025 0.000 1.060 40 T CA 2.265 64.378 62.100 0.021 0.000 1.167 40 T CB -0.604 68.277 68.868 0.022 0.000 0.863 40 T HN 0.452 nan 8.240 nan 0.000 0.431 41 R N 0.322 120.839 120.500 0.029 0.000 2.081 41 R HA -0.065 4.275 4.340 -0.000 0.000 0.235 41 R C 2.590 178.915 176.300 0.041 0.000 1.131 41 R CA 1.751 57.872 56.100 0.036 0.000 0.960 41 R CB -0.448 29.876 30.300 0.039 0.000 0.856 41 R HN 0.407 nan 8.270 nan 0.000 0.436 42 M N 0.301 119.923 119.600 0.036 0.000 2.082 42 M HA -0.153 4.327 4.480 -0.000 0.000 0.258 42 M C 1.873 178.200 176.300 0.045 0.000 1.069 42 M CA 1.648 56.973 55.300 0.041 0.000 1.102 42 M CB -0.293 32.327 32.600 0.032 0.000 1.336 42 M HN 0.077 nan 8.290 nan 0.000 0.404 43 V N 0.438 120.372 119.914 0.033 0.000 2.287 43 V HA -0.327 3.793 4.120 -0.000 0.000 0.248 43 V C 2.206 178.316 176.094 0.025 0.000 1.053 43 V CA 2.354 64.670 62.300 0.027 0.000 1.027 43 V CB -0.975 30.859 31.823 0.018 0.000 0.646 43 V HN 0.548 nan 8.190 nan 0.000 0.447 44 E N -0.095 120.121 120.200 0.026 0.000 2.033 44 E HA -0.327 4.023 4.350 -0.000 0.000 0.199 44 E C 2.318 178.931 176.600 0.021 0.000 1.011 44 E CA 1.951 58.360 56.400 0.015 0.000 0.815 44 E CB -0.280 29.435 29.700 0.024 0.000 0.755 44 E HN 0.706 nan 8.360 nan 0.000 0.451 45 Q N -0.041 119.808 119.800 0.082 0.000 2.135 45 Q HA -0.170 4.170 4.340 -0.000 0.000 0.204 45 Q C 2.464 178.574 176.000 0.184 0.000 0.981 45 Q CA 1.426 57.345 55.803 0.193 0.000 0.856 45 Q CB -0.274 28.599 28.738 0.226 0.000 0.902 45 Q HN 0.356 nan 8.270 nan 0.000 0.425 46 C N 0.599 119.961 119.300 0.105 0.000 2.446 46 C HA -0.077 4.383 4.460 -0.000 0.000 0.277 46 C C 2.540 177.552 174.990 0.036 0.000 1.275 46 C CA 0.448 59.515 59.018 0.083 0.000 1.727 46 C CB -0.900 26.873 27.740 0.055 0.000 2.010 46 C HN 0.475 nan 8.230 nan 0.000 0.486 47 L N 0.440 121.662 121.223 -0.001 0.000 2.093 47 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 47 L C 2.654 179.464 176.870 -0.101 0.000 1.085 47 L CA 1.595 56.412 54.840 -0.038 0.000 0.755 47 L CB -0.697 41.339 42.059 -0.038 0.000 0.904 47 L HN 0.468 nan 8.230 nan 0.000 0.435 48 E N 0.090 120.175 120.200 -0.190 0.000 2.112 48 E HA -0.126 4.224 4.350 -0.000 0.000 0.190 48 E C 1.616 177.865 176.600 -0.585 0.000 0.979 48 E CA 0.971 57.096 56.400 -0.459 0.000 0.814 48 E CB 0.166 29.423 29.700 -0.737 0.000 0.762 48 E HN 0.472 nan 8.360 nan 0.000 0.460 49 F N -0.022 119.933 119.950 0.007 0.000 2.682 49 F HA 0.265 4.792 4.527 -0.000 0.000 0.308 49 F C 0.398 176.200 175.800 0.004 0.000 1.093 49 F CA -0.241 57.765 58.000 0.010 0.000 1.244 49 F CB 0.811 39.818 39.000 0.013 0.000 1.052 49 F HN -0.251 nan 8.300 nan 0.000 0.573 50 S N 1.513 117.281 115.700 0.114 0.000 3.524 50 S HA -0.139 4.331 4.470 -0.000 0.000 0.377 50 S C -2.286 172.349 174.600 0.058 0.000 0.949 50 S CA -0.188 58.049 58.200 0.061 0.000 1.264 50 S CB -1.853 61.366 63.200 0.032 0.000 0.918 50 S HN 0.210 nan 8.310 nan 0.000 0.517 51 P HA 0.151 nan 4.420 nan 0.000 0.272 51 P C 0.919 178.192 177.300 -0.045 0.000 1.230 51 P CA -0.552 62.569 63.100 0.035 0.000 0.788 51 P CB 0.770 32.508 31.700 0.063 0.000 0.949 52 R N 1.114 121.537 120.500 -0.128 0.000 2.066 52 R HA -0.060 4.280 4.340 -0.000 0.000 0.232 52 R C 0.168 176.181 176.300 -0.477 0.000 1.131 52 R CA 1.409 57.283 56.100 -0.376 0.000 0.955 52 R CB -0.094 29.880 30.300 -0.545 0.000 0.851 52 R HN 0.530 nan 8.270 nan 0.000 0.432 53 Y N -1.782 118.531 120.300 0.021 0.000 2.605 53 Y HA 0.678 5.228 4.550 -0.000 0.000 0.343 53 Y C -0.573 175.338 175.900 0.017 0.000 1.036 53 Y CA -1.265 56.845 58.100 0.016 0.000 1.065 53 Y CB 2.142 40.608 38.460 0.010 0.000 1.288 53 Y HN 0.018 nan 8.280 nan 0.000 0.481 54 A N 0.917 123.854 122.820 0.196 0.000 2.427 54 A HA 0.776 5.096 4.320 -0.000 0.000 0.298 54 A C -1.959 175.672 177.584 0.078 0.000 1.036 54 A CA -0.642 51.460 52.037 0.108 0.000 0.701 54 A CB 1.101 20.149 19.000 0.079 0.000 1.250 54 A HN 0.455 nan 8.150 nan 0.000 0.412 55 V N 3.755 123.697 119.914 0.048 0.000 2.604 55 V HA 0.636 4.756 4.120 -0.000 0.000 0.305 55 V C -0.260 175.841 176.094 0.013 0.000 1.043 55 V CA -0.608 61.705 62.300 0.021 0.000 0.888 55 V CB 1.644 33.468 31.823 0.002 0.000 0.995 55 V HN 0.949 nan 8.190 nan 0.000 0.429 56 M N 1.561 121.165 119.600 0.007 0.000 2.852 56 M HA 0.458 4.938 4.480 -0.000 0.000 0.301 56 M C 0.936 177.233 176.300 -0.005 0.000 1.229 56 M CA -0.745 54.556 55.300 0.002 0.000 0.832 56 M CB 1.052 33.654 32.600 0.005 0.000 1.726 56 M HN 0.670 nan 8.290 nan 0.000 0.497 57 D N 0.626 121.020 120.400 -0.009 0.000 2.078 57 D HA -0.117 4.523 4.640 -0.000 0.000 0.193 57 D C -0.314 175.980 176.300 -0.009 0.000 0.990 57 D CA 1.774 55.767 54.000 -0.012 0.000 0.827 57 D CB 0.413 41.203 40.800 -0.016 0.000 0.975 57 D HN 0.721 nan 8.370 nan 0.000 0.451 58 D N -2.441 117.955 120.400 -0.007 0.000 2.533 58 D HA 0.197 4.837 4.640 -0.000 0.000 0.247 58 D C 0.665 176.963 176.300 -0.003 0.000 1.056 58 D CA -0.647 53.350 54.000 -0.005 0.000 1.054 58 D CB 0.670 41.467 40.800 -0.005 0.000 1.400 58 D HN 0.146 nan 8.370 nan 0.000 0.533 59 E N 0.049 120.247 120.200 -0.002 0.000 2.150 59 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 59 E C 1.915 178.516 176.600 0.002 0.000 0.985 59 E CA 0.848 57.249 56.400 0.000 0.000 0.814 59 E CB -0.352 29.347 29.700 -0.000 0.000 0.752 59 E HN 0.429 nan 8.360 nan 0.000 0.466 60 A N 1.697 124.518 122.820 0.002 0.000 1.892 60 A HA -0.251 4.069 4.320 -0.000 0.000 0.218 60 A C 2.448 180.034 177.584 0.004 0.000 1.188 60 A CA 2.224 54.262 52.037 0.003 0.000 0.631 60 A CB -0.849 18.152 19.000 0.002 0.000 0.822 60 A HN 0.311 nan 8.150 nan 0.000 0.447 61 S N -0.228 115.473 115.700 0.003 0.000 2.368 61 S HA 0.037 4.507 4.470 -0.000 0.000 0.224 61 S C 2.303 176.907 174.600 0.008 0.000 1.029 61 S CA 1.078 59.280 58.200 0.004 0.000 0.988 61 S CB -0.506 62.694 63.200 0.001 0.000 0.838 61 S HN 0.829 nan 8.310 nan 0.000 0.462 62 A N 1.835 124.659 122.820 0.007 0.000 1.902 62 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 62 A C 2.048 179.640 177.584 0.013 0.000 1.181 62 A CA 1.804 53.848 52.037 0.012 0.000 0.623 62 A CB -0.525 18.481 19.000 0.010 0.000 0.818 62 A HN 0.447 nan 8.150 nan 0.000 0.443 63 K N -0.434 119.973 120.400 0.010 0.000 2.026 63 K HA -0.084 4.236 4.320 -0.000 0.000 0.208 63 K C 1.925 178.531 176.600 0.011 0.000 1.048 63 K CA 1.494 57.787 56.287 0.010 0.000 0.929 63 K CB -0.330 32.175 32.500 0.008 0.000 0.713 63 K HN 0.480 nan 8.250 nan 0.000 0.439 64 L N 1.035 122.264 121.223 0.010 0.000 2.046 64 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 64 L C 2.507 179.384 176.870 0.012 0.000 1.077 64 L CA 0.823 55.669 54.840 0.010 0.000 0.747 64 L CB -0.434 41.631 42.059 0.009 0.000 0.896 64 L HN 0.362 nan 8.230 nan 0.000 0.432 65 L N 0.364 121.596 121.223 0.014 0.000 2.093 65 L HA -0.235 4.105 4.340 -0.000 0.000 0.208 65 L C 2.536 179.417 176.870 0.019 0.000 1.085 65 L CA 1.783 56.634 54.840 0.018 0.000 0.755 65 L CB -0.418 41.653 42.059 0.021 0.000 0.904 65 L HN 0.328 nan 8.230 nan 0.000 0.435 66 K N -0.927 119.484 120.400 0.019 0.000 2.097 66 K HA -0.154 4.166 4.320 -0.000 0.000 0.206 66 K C 1.840 178.450 176.600 0.016 0.000 1.049 66 K CA 1.843 58.142 56.287 0.020 0.000 0.933 66 K CB 0.081 32.593 32.500 0.021 0.000 0.717 66 K HN 0.298 nan 8.250 nan 0.000 0.442 67 T N 1.159 115.721 114.554 0.013 0.000 2.668 67 T HA -0.101 4.249 4.350 -0.000 0.000 0.262 67 T C 1.822 176.528 174.700 0.010 0.000 1.045 67 T CA 1.539 63.645 62.100 0.011 0.000 1.152 67 T CB -0.110 68.763 68.868 0.009 0.000 0.864 67 T HN 0.210 nan 8.240 nan 0.000 0.419 68 M N 0.526 120.133 119.600 0.011 0.000 2.149 68 M HA -0.058 4.422 4.480 -0.000 0.000 0.261 68 M C 2.218 178.524 176.300 0.009 0.000 1.064 68 M CA 1.533 56.839 55.300 0.009 0.000 1.102 68 M CB -0.583 32.023 32.600 0.011 0.000 1.369 68 M HN 0.200 nan 8.290 nan 0.000 0.408 69 L N -0.624 120.607 121.223 0.012 0.000 2.056 69 L HA -0.234 4.106 4.340 -0.000 0.000 0.207 69 L C 2.608 179.483 176.870 0.009 0.000 1.078 69 L CA 1.362 56.209 54.840 0.012 0.000 0.749 69 L CB -0.599 41.471 42.059 0.017 0.000 0.901 69 L HN 0.386 nan 8.230 nan 0.000 0.433 70 Q N 0.391 120.196 119.800 0.010 0.000 1.975 70 Q HA -0.267 4.073 4.340 -0.000 0.000 0.205 70 Q C 1.752 177.755 176.000 0.005 0.000 0.990 70 Q CA 1.956 57.764 55.803 0.008 0.000 0.845 70 Q CB -0.078 28.665 28.738 0.009 0.000 0.913 70 Q HN 0.569 nan 8.270 nan 0.000 0.420 71 Q N -0.155 119.648 119.800 0.005 0.000 2.425 71 Q HA -0.124 4.216 4.340 -0.000 0.000 0.213 71 Q C 0.336 176.337 176.000 0.002 0.000 0.950 71 Q CA 0.518 56.323 55.803 0.004 0.000 0.979 71 Q CB 0.140 28.881 28.738 0.004 0.000 0.997 71 Q HN 0.292 nan 8.270 nan 0.000 0.509 72 Q N -0.223 119.578 119.800 0.002 0.000 1.950 72 Q HA 0.202 4.542 4.340 -0.000 0.000 0.207 72 Q C -0.242 175.756 176.000 -0.002 0.000 0.813 72 Q CA 0.218 56.021 55.803 -0.001 0.000 0.989 72 Q CB 0.721 29.459 28.738 -0.000 0.000 1.241 72 Q HN 0.565 nan 8.270 nan 0.000 0.418 73 G N 1.409 110.208 108.800 -0.001 0.000 2.325 73 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.274 73 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.274 73 G C -0.414 174.484 174.900 -0.004 0.000 0.921 73 G CA 0.938 46.036 45.100 -0.003 0.000 1.340 73 G HN 0.275 nan 8.290 nan 0.000 0.447 74 S N 0.561 116.260 115.700 -0.001 0.000 2.605 74 S HA 0.533 5.003 4.470 -0.000 0.000 0.308 74 S C 1.437 176.035 174.600 -0.002 0.000 1.113 74 S CA -0.782 57.417 58.200 -0.001 0.000 1.049 74 S CB 0.884 64.086 63.200 0.004 0.000 1.001 74 S HN 0.489 nan 8.310 nan 0.000 0.480 75 R N 1.869 122.364 120.500 -0.008 0.000 2.235 75 R HA 0.009 4.348 4.340 -0.000 0.000 0.213 75 R C 0.420 176.708 176.300 -0.021 0.000 1.059 75 R CA 0.494 56.585 56.100 -0.015 0.000 0.997 75 R CB -0.359 29.927 30.300 -0.023 0.000 0.884 75 R HN 0.543 nan 8.270 nan 0.000 0.462 76 T N 2.214 116.758 114.554 -0.016 0.000 2.933 76 T HA -0.036 4.314 4.350 -0.000 0.000 0.306 76 T C 0.187 174.894 174.700 0.013 0.000 1.045 76 T CA 0.662 62.753 62.100 -0.015 0.000 1.143 76 T CB 0.560 69.434 68.868 0.011 0.000 1.003 76 T HN 0.156 nan 8.240 nan 0.000 0.540 77 E N 1.596 121.816 120.200 0.034 0.000 2.204 77 E HA 0.487 4.837 4.350 -0.000 0.000 0.276 77 E C -0.789 175.901 176.600 0.151 0.000 0.974 77 E CA -0.815 55.648 56.400 0.106 0.000 0.815 77 E CB 1.787 31.590 29.700 0.172 0.000 1.119 77 E HN 0.243 nan 8.360 nan 0.000 0.393 78 V N 3.986 123.964 119.914 0.106 0.000 2.483 78 V HA 0.476 4.596 4.120 -0.000 0.000 0.295 78 V C 0.022 176.152 176.094 0.060 0.000 1.035 78 V CA -0.558 61.791 62.300 0.082 0.000 0.896 78 V CB 1.094 32.947 31.823 0.051 0.000 0.986 78 V HN 0.516 nan 8.190 nan 0.000 0.447 79 L N 2.953 124.200 121.223 0.040 0.000 2.277 79 L HA 0.909 5.249 4.340 -0.000 0.000 0.254 79 L C -0.223 176.647 176.870 -0.001 0.000 1.044 79 L CA -0.535 54.307 54.840 0.003 0.000 0.842 79 L CB 2.501 44.537 42.059 -0.039 0.000 1.422 79 L HN 0.783 nan 8.230 nan 0.000 0.422 80 S N -0.760 114.933 115.700 -0.013 0.000 2.596 80 S HA 0.935 5.405 4.470 -0.000 0.000 0.270 80 S C -0.541 174.048 174.600 -0.019 0.000 1.155 80 S CA -0.079 58.114 58.200 -0.011 0.000 0.827 80 S CB 1.969 65.166 63.200 -0.006 0.000 1.130 80 S HN 1.612 nan 8.310 nan 0.000 0.467 81 G N 0.989 109.779 108.800 -0.017 0.000 2.663 81 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.686 81 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.686 81 G C 0.097 174.984 174.900 -0.022 0.000 1.246 81 G CA 0.230 45.319 45.100 -0.019 0.000 0.795 81 G HN 1.061 nan 8.290 nan 0.000 0.627 82 Q N -0.295 119.493 119.800 -0.020 0.000 2.050 82 Q HA -0.197 4.143 4.340 -0.000 0.000 0.202 82 Q C 2.536 178.519 176.000 -0.028 0.000 0.980 82 Q CA 2.449 58.239 55.803 -0.021 0.000 0.840 82 Q CB -0.174 28.554 28.738 -0.017 0.000 0.898 82 Q HN 0.658 nan 8.270 nan 0.000 0.424 83 Q N 0.192 119.973 119.800 -0.031 0.000 2.181 83 Q HA -0.144 4.196 4.340 -0.000 0.000 0.205 83 Q C 1.682 177.652 176.000 -0.050 0.000 0.980 83 Q CA 1.964 57.745 55.803 -0.038 0.000 0.862 83 Q CB -0.535 28.181 28.738 -0.036 0.000 0.905 83 Q HN 0.489 nan 8.270 nan 0.000 0.429 84 A N -0.103 122.686 122.820 -0.052 0.000 1.969 84 A HA 0.058 4.378 4.320 -0.000 0.000 0.218 84 A C 2.234 179.778 177.584 -0.067 0.000 1.169 84 A CA 1.583 53.577 52.037 -0.071 0.000 0.635 84 A CB -0.941 18.020 19.000 -0.066 0.000 0.810 84 A HN 0.509 nan 8.150 nan 0.000 0.445 85 A N -0.664 122.129 122.820 -0.045 0.000 1.855 85 A HA -0.152 4.168 4.320 -0.000 0.000 0.215 85 A C 2.291 179.850 177.584 -0.041 0.000 1.191 85 A CA 1.605 53.620 52.037 -0.036 0.000 0.613 85 A CB -1.342 17.642 19.000 -0.026 0.000 0.829 85 A HN 0.605 nan 8.150 nan 0.000 0.442 86 C N -0.071 119.202 119.300 -0.044 0.000 2.413 86 C HA -0.120 4.340 4.460 -0.000 0.000 0.277 86 C C 2.270 177.227 174.990 -0.054 0.000 1.265 86 C CA 1.070 60.058 59.018 -0.049 0.000 1.752 86 C CB -1.225 26.486 27.740 -0.049 0.000 1.998 86 C HN 0.574 nan 8.230 nan 0.000 0.489 87 D N 0.325 120.687 120.400 -0.064 0.000 2.224 87 D HA -0.058 4.582 4.640 -0.000 0.000 0.205 87 D C 2.147 178.402 176.300 -0.074 0.000 0.965 87 D CA 0.962 54.917 54.000 -0.075 0.000 0.852 87 D CB -0.251 40.488 40.800 -0.101 0.000 0.947 87 D HN 0.393 nan 8.370 nan 0.000 0.494 88 M N 0.342 119.902 119.600 -0.068 0.000 2.319 88 M HA 0.009 4.489 4.480 -0.000 0.000 0.265 88 M C 2.154 178.447 176.300 -0.011 0.000 1.068 88 M CA 0.447 55.725 55.300 -0.036 0.000 1.118 88 M CB -0.799 31.790 32.600 -0.019 0.000 1.395 88 M HN -0.085 nan 8.290 nan 0.000 0.435 89 A N -0.382 122.423 122.820 -0.026 0.000 2.067 89 A HA 0.252 4.572 4.320 -0.000 0.000 0.217 89 A C 2.025 179.595 177.584 -0.024 0.000 1.156 89 A CA 1.421 53.443 52.037 -0.026 0.000 0.683 89 A CB -0.415 18.561 19.000 -0.041 0.000 0.808 89 A HN 0.438 nan 8.150 nan 0.000 0.455 90 A N -1.055 121.749 122.820 -0.027 0.000 2.430 90 A HA 0.524 4.844 4.320 -0.000 0.000 0.243 90 A C 0.222 177.802 177.584 -0.007 0.000 1.254 90 A CA -0.402 51.621 52.037 -0.023 0.000 0.914 90 A CB -0.157 18.822 19.000 -0.035 0.000 0.998 90 A HN 0.267 nan 8.150 nan 0.000 0.515 91 L N 0.706 121.934 121.223 0.007 0.000 2.559 91 L HA 0.028 4.368 4.340 -0.000 0.000 0.282 91 L C 1.653 178.543 176.870 0.034 0.000 1.232 91 L CA 0.620 55.479 54.840 0.032 0.000 0.885 91 L CB 0.061 42.164 42.059 0.073 0.000 1.131 91 L HN 0.595 nan 8.230 nan 0.000 0.498 92 E N 1.923 122.144 120.200 0.035 0.000 2.049 92 E HA -0.249 4.101 4.350 -0.000 0.000 0.198 92 E C 1.206 177.828 176.600 0.037 0.000 1.007 92 E CA 2.246 58.665 56.400 0.031 0.000 0.809 92 E CB 0.057 29.774 29.700 0.030 0.000 0.749 92 E HN 0.795 nan 8.360 nan 0.000 0.450 93 D N -0.488 119.939 120.400 0.046 0.000 2.265 93 D HA -0.073 4.567 4.640 -0.000 0.000 0.208 93 D C 0.038 176.368 176.300 0.049 0.000 0.977 93 D CA 0.610 54.637 54.000 0.046 0.000 0.871 93 D CB 0.031 40.860 40.800 0.047 0.000 0.925 93 D HN 0.041 nan 8.370 nan 0.000 0.485 94 V N 1.977 121.921 119.914 0.050 0.000 2.521 94 V HA -0.033 4.087 4.120 -0.000 0.000 0.286 94 V C 0.885 177.008 176.094 0.047 0.000 1.034 94 V CA 0.394 62.723 62.300 0.048 0.000 1.045 94 V CB 1.241 33.088 31.823 0.041 0.000 0.974 94 V HN 0.107 nan 8.190 nan 0.000 0.480 95 D N 2.619 123.054 120.400 0.059 0.000 2.338 95 D HA 0.074 4.714 4.640 -0.000 0.000 0.224 95 D C 0.549 176.888 176.300 0.065 0.000 0.967 95 D CA 0.705 54.746 54.000 0.068 0.000 0.896 95 D CB 0.648 41.501 40.800 0.087 0.000 1.028 95 D HN 0.660 nan 8.370 nan 0.000 0.493 96 Q N 0.332 120.167 119.800 0.058 0.000 2.413 96 Q HA 0.628 4.968 4.340 -0.000 0.000 0.276 96 Q C -1.126 174.876 176.000 0.005 0.000 1.099 96 Q CA -0.748 55.075 55.803 0.034 0.000 0.814 96 Q CB 3.557 32.319 28.738 0.040 0.000 1.379 96 Q HN -0.211 nan 8.270 nan 0.000 0.436 97 V N 2.183 122.087 119.914 -0.016 0.000 2.482 97 V HA 0.280 4.400 4.120 -0.000 0.000 0.295 97 V C -0.975 175.093 176.094 -0.043 0.000 1.026 97 V CA -0.661 61.622 62.300 -0.028 0.000 0.856 97 V CB 1.625 33.430 31.823 -0.030 0.000 1.001 97 V HN 0.762 nan 8.190 nan 0.000 0.424 98 M N 5.773 125.342 119.600 -0.052 0.000 2.201 98 M HA 0.578 5.058 4.480 -0.000 0.000 0.345 98 M C 0.317 176.592 176.300 -0.042 0.000 1.352 98 M CA -0.451 54.813 55.300 -0.060 0.000 1.218 98 M CB 0.487 33.037 32.600 -0.082 0.000 1.512 98 M HN 0.699 nan 8.290 nan 0.000 0.447 99 A N 4.952 127.754 122.820 -0.031 0.000 2.807 99 A HA 0.646 4.966 4.320 -0.000 0.000 0.307 99 A C 0.637 178.217 177.584 -0.007 0.000 1.532 99 A CA 0.033 52.063 52.037 -0.012 0.000 1.215 99 A CB -0.871 18.132 19.000 0.005 0.000 1.127 99 A HN 1.049 nan 8.150 nan 0.000 0.543 100 A N 2.985 125.798 122.820 -0.012 0.000 2.713 100 A HA 0.523 4.843 4.320 -0.000 0.000 0.296 100 A C 0.089 177.671 177.584 -0.003 0.000 1.255 100 A CA -0.122 51.909 52.037 -0.010 0.000 0.955 100 A CB -0.216 18.771 19.000 -0.021 0.000 1.149 100 A HN 0.642 nan 8.150 nan 0.000 0.538 101 I N 1.992 122.564 120.570 0.003 0.000 2.328 101 I HA 0.244 4.414 4.170 -0.000 0.000 0.287 101 I C 0.210 176.334 176.117 0.010 0.000 1.012 101 I CA -0.853 60.449 61.300 0.004 0.000 1.195 101 I CB 1.660 39.662 38.000 0.003 0.000 1.350 101 I HN 0.208 nan 8.210 nan 0.000 0.464 102 V N 3.781 123.700 119.914 0.008 0.000 3.003 102 V HA 0.918 5.038 4.120 -0.000 0.000 0.305 102 V C 0.751 176.848 176.094 0.005 0.000 1.078 102 V CA 0.143 62.447 62.300 0.008 0.000 1.083 102 V CB 0.648 32.477 31.823 0.010 0.000 1.039 102 V HN 1.028 nan 8.190 nan 0.000 0.481 103 G N 2.007 110.807 108.800 -0.000 0.000 2.782 103 G HA2 0.158 4.118 3.960 -0.000 0.000 0.228 103 G HA3 0.158 4.118 3.960 -0.000 0.000 0.228 103 G C 0.735 175.633 174.900 -0.002 0.000 1.372 103 G CA 0.193 45.291 45.100 -0.003 0.000 0.862 103 G HN 2.076 nan 8.290 nan 0.000 0.547 104 A N -0.610 122.208 122.820 -0.004 0.000 1.917 104 A HA 0.166 4.486 4.320 -0.000 0.000 0.219 104 A C 3.053 180.643 177.584 0.010 0.000 1.182 104 A CA 3.830 55.867 52.037 0.000 0.000 0.633 104 A CB -1.075 17.924 19.000 -0.002 0.000 0.819 104 A HN 2.550 nan 8.150 nan 0.000 0.448 105 A N -0.938 121.885 122.820 0.006 0.000 2.076 105 A HA 0.095 4.415 4.320 -0.000 0.000 0.220 105 A C 2.185 179.777 177.584 0.014 0.000 1.160 105 A CA 1.875 53.916 52.037 0.006 0.000 0.653 105 A CB -1.007 17.992 19.000 -0.001 0.000 0.801 105 A HN 0.807 nan 8.150 nan 0.000 0.455 106 G N -0.933 107.881 108.800 0.024 0.000 2.683 106 G HA2 0.148 4.108 3.960 -0.000 0.000 0.213 106 G HA3 0.148 4.108 3.960 -0.000 0.000 0.213 106 G C 1.397 176.351 174.900 0.089 0.000 1.142 106 G CA 0.452 45.577 45.100 0.041 0.000 0.793 106 G HN 0.407 nan 8.290 nan 0.000 0.534 107 L N 0.116 121.402 121.223 0.104 0.000 1.943 107 L HA -0.078 4.262 4.340 -0.000 0.000 0.215 107 L C 2.882 179.852 176.870 0.167 0.000 1.074 107 L CA 1.064 56.035 54.840 0.219 0.000 0.759 107 L CB -0.653 41.491 42.059 0.142 0.000 0.888 107 L HN 0.147 nan 8.230 nan 0.000 0.433 108 L N -0.600 120.665 121.223 0.069 0.000 2.012 108 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 108 L C 0.013 176.865 176.870 -0.030 0.000 1.073 108 L CA 1.630 56.474 54.840 0.008 0.000 0.748 108 L CB -1.935 40.123 42.059 -0.002 0.000 0.891 108 L HN 0.223 nan 8.230 nan 0.000 0.431 109 P HA -0.135 nan 4.420 nan 0.000 0.215 109 P C 1.613 178.878 177.300 -0.058 0.000 1.153 109 P CA 1.488 64.568 63.100 -0.034 0.000 0.853 109 P CB -0.058 31.632 31.700 -0.017 0.000 0.788 110 T N -0.176 114.354 114.554 -0.040 0.000 2.821 110 T HA -0.112 4.238 4.350 -0.000 0.000 0.267 110 T C 1.630 176.152 174.700 -0.296 0.000 1.046 110 T CA 0.772 62.819 62.100 -0.089 0.000 1.139 110 T CB -0.854 68.052 68.868 0.063 0.000 0.871 110 T HN -0.031 nan 8.240 nan 0.000 0.454 111 L N 1.759 122.750 121.223 -0.386 0.000 2.083 111 L HA 0.115 4.455 4.340 -0.000 0.000 0.209 111 L C 2.571 179.262 176.870 -0.297 0.000 1.083 111 L CA 1.675 56.194 54.840 -0.535 0.000 0.752 111 L CB -1.337 40.491 42.059 -0.384 0.000 0.899 111 L HN 0.244 nan 8.230 nan 0.000 0.433 112 A N -0.945 121.765 122.820 -0.184 0.000 2.015 112 A HA -0.011 4.309 4.320 -0.000 0.000 0.219 112 A C 2.412 179.926 177.584 -0.116 0.000 1.163 112 A CA 1.460 53.421 52.037 -0.126 0.000 0.646 112 A CB -0.804 18.143 19.000 -0.088 0.000 0.806 112 A HN 0.523 nan 8.150 nan 0.000 0.448 113 A N -0.020 122.724 122.820 -0.127 0.000 1.929 113 A HA 0.015 4.335 4.320 -0.000 0.000 0.216 113 A C 2.070 179.588 177.584 -0.109 0.000 1.176 113 A CA 1.339 53.318 52.037 -0.098 0.000 0.628 113 A CB -0.479 18.469 19.000 -0.087 0.000 0.816 113 A HN 0.474 nan 8.150 nan 0.000 0.444 114 I N -1.286 119.183 120.570 -0.168 0.000 2.133 114 I HA -0.220 3.950 4.170 -0.000 0.000 0.238 114 I C 2.653 178.692 176.117 -0.130 0.000 1.074 114 I CA 1.266 62.468 61.300 -0.164 0.000 1.342 114 I CB -0.316 37.527 38.000 -0.263 0.000 1.053 114 I HN 0.141 nan 8.210 nan 0.000 0.404 115 R N 1.183 121.596 120.500 -0.146 0.000 2.133 115 R HA -0.215 4.125 4.340 -0.000 0.000 0.245 115 R C 2.176 178.431 176.300 -0.075 0.000 1.137 115 R CA 2.012 58.048 56.100 -0.107 0.000 0.947 115 R CB -1.156 29.082 30.300 -0.103 0.000 0.865 115 R HN 0.457 nan 8.270 nan 0.000 0.437 116 A N -0.960 121.819 122.820 -0.067 0.000 2.259 116 A HA 0.149 4.469 4.320 -0.000 0.000 0.212 116 A C 1.406 178.972 177.584 -0.030 0.000 1.178 116 A CA 1.177 53.188 52.037 -0.043 0.000 0.734 116 A CB -0.719 18.259 19.000 -0.038 0.000 0.774 116 A HN 0.541 nan 8.150 nan 0.000 0.481 117 G N -0.883 107.894 108.800 -0.037 0.000 2.160 117 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.251 117 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.251 117 G C 0.146 175.047 174.900 0.003 0.000 1.008 117 G CA 0.476 45.566 45.100 -0.016 0.000 0.724 117 G HN 0.437 nan 8.290 nan 0.000 0.514 118 K N 0.413 120.808 120.400 -0.010 0.000 2.180 118 K HA 0.422 4.742 4.320 -0.000 0.000 0.251 118 K C 0.794 177.401 176.600 0.011 0.000 1.014 118 K CA -0.116 56.174 56.287 0.005 0.000 0.913 118 K CB 0.200 32.694 32.500 -0.009 0.000 1.008 118 K HN 0.126 nan 8.250 nan 0.000 0.490 119 T N 2.542 117.114 114.554 0.030 0.000 2.779 119 T HA 0.212 4.562 4.350 -0.000 0.000 0.296 119 T C 0.330 175.020 174.700 -0.016 0.000 0.938 119 T CA -0.337 61.779 62.100 0.028 0.000 1.119 119 T CB 0.131 69.041 68.868 0.070 0.000 0.891 119 T HN 0.148 nan 8.240 nan 0.000 0.526 120 I N 5.076 125.617 120.570 -0.047 0.000 2.307 120 I HA 0.240 4.410 4.170 -0.000 0.000 0.289 120 I C 0.212 176.276 176.117 -0.089 0.000 1.021 120 I CA -0.843 60.419 61.300 -0.063 0.000 1.224 120 I CB 0.797 38.758 38.000 -0.064 0.000 1.376 120 I HN 0.529 nan 8.210 nan 0.000 0.470 121 L N 6.595 127.771 121.223 -0.079 0.000 2.356 121 L HA 0.297 4.637 4.340 -0.000 0.000 0.282 121 L C 0.419 177.249 176.870 -0.067 0.000 1.132 121 L CA -0.232 54.552 54.840 -0.094 0.000 0.923 121 L CB 0.141 42.148 42.059 -0.086 0.000 1.278 121 L HN 0.354 nan 8.230 nan 0.000 0.436 122 L N 3.504 124.686 121.223 -0.069 0.000 2.515 122 L HA 0.090 4.430 4.340 -0.000 0.000 0.281 122 L C 1.061 177.924 176.870 -0.011 0.000 1.131 122 L CA 0.221 55.046 54.840 -0.025 0.000 0.905 122 L CB 0.972 43.017 42.059 -0.023 0.000 1.246 122 L HN 0.775 nan 8.230 nan 0.000 0.463 123 A N 3.746 126.564 122.820 -0.004 0.000 2.469 123 A HA 0.113 4.433 4.320 -0.000 0.000 0.245 123 A C 0.773 178.363 177.584 0.011 0.000 1.221 123 A CA -0.318 51.718 52.037 -0.002 0.000 0.946 123 A CB -0.174 18.815 19.000 -0.019 0.000 1.049 123 A HN 0.871 nan 8.150 nan 0.000 0.529 124 N N -0.279 118.434 118.700 0.021 0.000 2.660 124 N HA 0.112 4.852 4.740 -0.000 0.000 0.316 124 N C 0.749 176.271 175.510 0.020 0.000 1.774 124 N CA -0.147 52.915 53.050 0.020 0.000 0.946 124 N CB 0.311 38.813 38.487 0.024 0.000 1.322 124 N HN 0.346 nan 8.380 nan 0.000 0.492 125 K N 0.914 121.339 120.400 0.042 0.000 2.207 125 K HA -0.325 3.995 4.320 -0.000 0.000 0.208 125 K C 1.020 177.637 176.600 0.030 0.000 1.046 125 K CA 2.198 58.525 56.287 0.067 0.000 0.929 125 K CB -0.324 32.275 32.500 0.165 0.000 0.720 125 K HN 0.427 nan 8.250 nan 0.000 0.463 126 E N 1.867 122.076 120.200 0.015 0.000 2.396 126 E HA -0.175 4.175 4.350 -0.000 0.000 0.200 126 E C 1.796 178.351 176.600 -0.075 0.000 1.023 126 E CA 1.442 57.839 56.400 -0.006 0.000 0.857 126 E CB -0.276 29.423 29.700 -0.002 0.000 0.775 126 E HN 0.557 nan 8.360 nan 0.000 0.525 127 S N 0.363 115.982 115.700 -0.135 0.000 2.461 127 S HA 0.030 4.500 4.470 -0.000 0.000 0.228 127 S C 1.791 176.084 174.600 -0.513 0.000 1.005 127 S CA 0.267 58.274 58.200 -0.321 0.000 0.942 127 S CB -0.346 62.655 63.200 -0.331 0.000 0.776 127 S HN 0.310 nan 8.310 nan 0.000 0.514 128 L N 0.947 121.978 121.223 -0.320 0.000 2.418 128 L HA 0.136 4.475 4.340 -0.000 0.000 0.218 128 L C 2.288 179.071 176.870 -0.146 0.000 1.125 128 L CA 0.281 54.933 54.840 -0.313 0.000 0.835 128 L CB -0.306 41.684 42.059 -0.114 0.000 0.953 128 L HN 0.251 nan 8.230 nan 0.000 0.454 129 V N -0.018 119.868 119.914 -0.047 0.000 2.626 129 V HA -0.203 3.917 4.120 -0.000 0.000 0.252 129 V C 2.419 178.515 176.094 0.003 0.000 1.067 129 V CA 2.273 64.612 62.300 0.066 0.000 1.081 129 V CB -0.372 31.487 31.823 0.059 0.000 0.686 129 V HN 0.676 nan 8.190 nan 0.000 0.468 130 T N -5.155 109.320 114.554 -0.132 0.000 3.026 130 T HA -0.002 4.348 4.350 -0.000 0.000 0.245 130 T C 1.182 175.737 174.700 -0.241 0.000 1.004 130 T CA 0.688 62.702 62.100 -0.142 0.000 1.069 130 T CB -0.215 68.577 68.868 -0.126 0.000 1.005 130 T HN 0.391 nan 8.240 nan 0.000 0.472 131 C N 2.633 121.677 119.300 -0.427 0.000 2.548 131 C HA 0.665 5.125 4.460 -0.000 0.000 0.297 131 C C 2.491 177.091 174.990 -0.650 0.000 1.422 131 C CA -0.945 57.783 59.018 -0.483 0.000 1.785 131 C CB -1.240 26.166 27.740 -0.557 0.000 2.593 131 C HN 0.723 nan 8.230 nan 0.000 0.545 132 G N 1.571 109.876 108.800 -0.825 0.000 2.529 132 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.219 132 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.219 132 G C 1.755 175.708 174.900 -1.579 0.000 1.177 132 G CA 1.087 45.257 45.100 -1.550 0.000 0.773 132 G HN 0.596 nan 8.290 nan 0.000 0.573 133 R N 0.096 119.785 120.500 -1.351 0.000 2.070 133 R HA 0.005 4.345 4.340 -0.000 0.000 0.233 133 R C 2.692 178.794 176.300 -0.329 0.000 1.137 133 R CA 1.388 57.043 56.100 -0.742 0.000 0.945 133 R CB -0.403 29.711 30.300 -0.310 0.000 0.845 133 R HN 0.428 nan 8.270 nan 0.000 0.430 134 L N -0.204 120.890 121.223 -0.215 0.000 1.970 134 L HA -0.192 4.148 4.340 -0.000 0.000 0.212 134 L C 2.505 179.421 176.870 0.077 0.000 1.071 134 L CA 1.327 56.152 54.840 -0.025 0.000 0.751 134 L CB -0.781 41.317 42.059 0.064 0.000 0.889 134 L HN 0.133 nan 8.230 nan 0.000 0.432 135 F N -0.165 119.639 119.950 -0.244 0.000 2.069 135 F HA -0.220 4.307 4.527 -0.000 0.000 0.298 135 F C 2.656 178.357 175.800 -0.165 0.000 1.113 135 F CA 1.226 59.112 58.000 -0.190 0.000 1.214 135 F CB -0.734 38.146 39.000 -0.200 0.000 0.978 135 F HN 0.017 nan 8.300 nan 0.000 0.474 136 M N -0.264 119.335 119.600 -0.002 0.000 2.159 136 M HA -0.188 4.292 4.480 -0.000 0.000 0.263 136 M C 1.855 178.160 176.300 0.008 0.000 1.063 136 M CA 1.366 56.673 55.300 0.012 0.000 1.110 136 M CB -1.317 31.304 32.600 0.034 0.000 1.374 136 M HN 0.070 nan 8.290 nan 0.000 0.411 137 D N 0.476 120.858 120.400 -0.029 0.000 2.078 137 D HA -0.075 4.565 4.640 -0.000 0.000 0.193 137 D C 2.015 178.277 176.300 -0.062 0.000 0.990 137 D CA 1.904 55.885 54.000 -0.031 0.000 0.827 137 D CB -0.197 40.582 40.800 -0.035 0.000 0.975 137 D HN 0.309 nan 8.370 nan 0.000 0.451 138 A N 0.700 123.476 122.820 -0.073 0.000 1.958 138 A HA -0.194 4.126 4.320 -0.000 0.000 0.221 138 A C 2.582 180.100 177.584 -0.110 0.000 1.178 138 A CA 1.565 53.539 52.037 -0.104 0.000 0.642 138 A CB -0.833 18.078 19.000 -0.149 0.000 0.816 138 A HN 0.177 nan 8.150 nan 0.000 0.453 139 V N 0.062 119.923 119.914 -0.088 0.000 2.295 139 V HA -0.283 3.837 4.120 -0.000 0.000 0.246 139 V C 2.536 178.547 176.094 -0.138 0.000 1.049 139 V CA 2.411 64.671 62.300 -0.066 0.000 1.024 139 V CB -0.625 31.209 31.823 0.018 0.000 0.648 139 V HN 0.735 nan 8.190 nan 0.000 0.447 140 K N -0.303 119.976 120.400 -0.201 0.000 2.113 140 K HA -0.309 4.011 4.320 -0.000 0.000 0.208 140 K C 2.236 178.620 176.600 -0.361 0.000 1.047 140 K CA 2.233 58.236 56.287 -0.473 0.000 0.928 140 K CB -0.110 32.216 32.500 -0.289 0.000 0.716 140 K HN 0.574 nan 8.250 nan 0.000 0.446 141 Q N 0.134 119.815 119.800 -0.197 0.000 2.020 141 Q HA -0.109 4.231 4.340 -0.000 0.000 0.198 141 Q C 1.846 177.777 176.000 -0.115 0.000 0.974 141 Q CA 1.984 57.704 55.803 -0.139 0.000 0.829 141 Q CB -0.019 28.660 28.738 -0.098 0.000 0.894 141 Q HN 0.423 nan 8.270 nan 0.000 0.433 142 S N -0.654 114.986 115.700 -0.100 0.000 2.562 142 S HA 0.051 4.521 4.470 -0.000 0.000 0.221 142 S C 0.399 174.973 174.600 -0.044 0.000 0.975 142 S CA 0.382 58.543 58.200 -0.065 0.000 0.918 142 S CB 0.238 63.401 63.200 -0.062 0.000 0.772 142 S HN 0.309 nan 8.310 nan 0.000 0.531 143 K N 0.026 120.383 120.400 -0.072 0.000 3.274 143 K HA -0.138 4.182 4.320 -0.000 0.000 0.300 143 K C 0.351 176.992 176.600 0.069 0.000 1.230 143 K CA 0.872 57.158 56.287 -0.001 0.000 0.884 143 K CB -2.938 29.583 32.500 0.035 0.000 1.242 143 K HN 0.780 nan 8.250 nan 0.000 0.467 144 A N 1.330 124.165 122.820 0.026 0.000 2.531 144 A HA 0.152 4.472 4.320 -0.000 0.000 0.236 144 A C 0.623 178.252 177.584 0.075 0.000 1.062 144 A CA 0.312 52.368 52.037 0.032 0.000 0.760 144 A CB 0.232 19.221 19.000 -0.020 0.000 0.995 144 A HN 0.266 nan 8.150 nan 0.000 0.501 145 Q N 2.075 121.919 119.800 0.073 0.000 2.322 145 Q HA 0.532 4.872 4.340 -0.000 0.000 0.256 145 Q C -1.157 174.818 176.000 -0.042 0.000 0.960 145 Q CA 0.205 56.042 55.803 0.058 0.000 0.934 145 Q CB 0.522 29.321 28.738 0.102 0.000 1.200 145 Q HN 0.633 nan 8.270 nan 0.000 0.435 146 L N 5.301 126.488 121.223 -0.060 0.000 2.312 146 L HA 0.458 4.798 4.340 -0.000 0.000 0.281 146 L C -0.598 176.087 176.870 -0.308 0.000 1.070 146 L CA -0.633 54.130 54.840 -0.128 0.000 0.805 146 L CB 0.796 42.812 42.059 -0.071 0.000 1.174 146 L HN 0.649 nan 8.230 nan 0.000 0.434 147 L N 5.963 126.962 121.223 -0.372 0.000 2.485 147 L HA 0.359 4.699 4.340 -0.000 0.000 0.260 147 L C -2.281 174.353 176.870 -0.392 0.000 0.998 147 L CA -1.816 52.639 54.840 -0.641 0.000 0.883 147 L CB 1.959 43.655 42.059 -0.605 0.000 1.196 147 L HN 0.356 nan 8.230 nan 0.000 0.443 148 P HA 0.005 nan 4.420 nan 0.000 0.264 148 P C 0.582 177.841 177.300 -0.067 0.000 1.193 148 P CA -0.016 63.017 63.100 -0.112 0.000 0.763 148 P CB 1.973 33.690 31.700 0.028 0.000 0.810 149 V N 2.086 121.984 119.914 -0.026 0.000 2.825 149 V HA -0.057 4.063 4.120 -0.000 0.000 0.246 149 V C 1.228 177.314 176.094 -0.014 0.000 1.068 149 V CA 0.846 63.130 62.300 -0.026 0.000 1.088 149 V CB -1.058 30.745 31.823 -0.034 0.000 0.733 149 V HN 0.541 nan 8.190 nan 0.000 0.468 150 D N -0.213 120.196 120.400 0.015 0.000 2.478 150 D HA -0.086 4.554 4.640 -0.000 0.000 0.234 150 D C 1.591 177.844 176.300 -0.079 0.000 1.154 150 D CA 1.029 55.007 54.000 -0.037 0.000 0.874 150 D CB 1.025 41.790 40.800 -0.057 0.000 1.198 150 D HN 0.033 nan 8.370 nan 0.000 0.455 151 S N 1.591 117.210 115.700 -0.134 0.000 2.359 151 S HA -0.231 4.239 4.470 -0.000 0.000 0.222 151 S C 1.645 176.173 174.600 -0.119 0.000 1.038 151 S CA 1.647 59.738 58.200 -0.181 0.000 1.051 151 S CB -0.400 62.652 63.200 -0.248 0.000 0.944 151 S HN 0.652 nan 8.310 nan 0.000 0.433 152 E N 0.393 120.515 120.200 -0.129 0.000 2.072 152 E HA -0.167 4.183 4.350 -0.000 0.000 0.191 152 E C 1.933 178.573 176.600 0.067 0.000 0.985 152 E CA 1.235 57.610 56.400 -0.042 0.000 0.801 152 E CB -1.017 28.635 29.700 -0.080 0.000 0.750 152 E HN 0.661 nan 8.360 nan 0.000 0.452 153 H N 1.340 120.493 119.070 0.139 0.000 2.353 153 H HA -0.045 4.511 4.556 -0.000 0.000 0.300 153 H C 1.978 177.463 175.328 0.261 0.000 1.090 153 H CA 1.191 57.407 56.048 0.280 0.000 1.327 153 H CB -0.547 29.357 29.762 0.237 0.000 1.383 153 H HN 0.286 nan 8.280 nan 0.000 0.508 154 N N 1.011 119.842 118.700 0.217 0.000 2.309 154 N HA -0.103 4.637 4.740 -0.000 0.000 0.182 154 N C 1.840 177.395 175.510 0.075 0.000 1.018 154 N CA 0.963 54.070 53.050 0.095 0.000 0.876 154 N CB 0.137 38.605 38.487 -0.032 0.000 0.972 154 N HN 0.315 nan 8.380 nan 0.000 0.434 155 A N 1.093 123.963 122.820 0.084 0.000 1.897 155 A HA 0.000 4.320 4.320 -0.000 0.000 0.215 155 A C 2.304 179.922 177.584 0.057 0.000 1.181 155 A CA 0.573 52.657 52.037 0.079 0.000 0.620 155 A CB -0.432 18.645 19.000 0.129 0.000 0.821 155 A HN 0.281 nan 8.150 nan 0.000 0.443 156 I N -1.844 118.746 120.570 0.033 0.000 2.113 156 I HA -0.231 3.939 4.170 -0.000 0.000 0.238 156 I C 2.336 178.392 176.117 -0.101 0.000 1.070 156 I CA 1.719 62.923 61.300 -0.160 0.000 1.332 156 I CB -0.429 37.282 38.000 -0.483 0.000 1.044 156 I HN 0.438 nan 8.210 nan 0.000 0.402 157 F N 1.700 121.634 119.950 -0.027 0.000 2.087 157 F HA -0.349 4.178 4.527 -0.000 0.000 0.299 157 F C 2.684 178.518 175.800 0.058 0.000 1.100 157 F CA 1.930 59.993 58.000 0.105 0.000 1.226 157 F CB -0.315 38.793 39.000 0.179 0.000 0.983 157 F HN 0.090 nan 8.300 nan 0.000 0.479 158 Q N -0.751 119.200 119.800 0.251 0.000 2.226 158 Q HA -0.139 4.201 4.340 -0.000 0.000 0.204 158 Q C 1.912 177.960 176.000 0.080 0.000 0.975 158 Q CA 1.494 57.399 55.803 0.169 0.000 0.866 158 Q CB -0.216 28.547 28.738 0.042 0.000 0.915 158 Q HN 0.344 nan 8.270 nan 0.000 0.440 159 S N 0.017 115.736 115.700 0.031 0.000 2.556 159 S HA 0.177 4.647 4.470 -0.000 0.000 0.216 159 S C 0.541 175.177 174.600 0.061 0.000 0.970 159 S CA -0.081 58.145 58.200 0.043 0.000 0.912 159 S CB 0.284 63.502 63.200 0.031 0.000 0.790 159 S HN 0.159 nan 8.310 nan 0.000 0.504 160 L N 2.629 123.828 121.223 -0.040 0.000 2.416 160 L HA 0.432 4.772 4.340 -0.000 0.000 0.262 160 L C -2.112 174.770 176.870 0.020 0.000 1.093 160 L CA -2.487 52.330 54.840 -0.038 0.000 0.801 160 L CB 0.530 42.478 42.059 -0.186 0.000 1.191 160 L HN -0.044 nan 8.230 nan 0.000 0.459 161 P HA 0.066 nan 4.420 nan 0.000 0.277 161 P C -0.372 176.949 177.300 0.035 0.000 1.240 161 P CA -0.402 62.742 63.100 0.074 0.000 0.798 161 P CB 1.244 33.017 31.700 0.122 0.000 0.979 162 Q N 2.844 122.692 119.800 0.080 0.000 2.047 162 Q HA -0.186 4.154 4.340 -0.000 0.000 0.211 162 Q C -0.792 175.328 176.000 0.200 0.000 1.005 162 Q CA 3.146 59.051 55.803 0.170 0.000 0.866 162 Q CB -2.198 26.655 28.738 0.191 0.000 0.938 162 Q HN 0.438 nan 8.270 nan 0.000 0.414 163 P HA -0.151 nan 4.420 nan 0.000 0.217 163 P C 0.802 178.130 177.300 0.047 0.000 1.148 163 P CA 1.325 64.484 63.100 0.098 0.000 0.828 163 P CB -0.035 31.699 31.700 0.056 0.000 0.783 164 I N -1.569 119.003 120.570 0.004 0.000 2.584 164 I HA -0.154 4.016 4.170 -0.000 0.000 0.255 164 I C 2.455 178.511 176.117 -0.101 0.000 1.145 164 I CA 1.015 62.282 61.300 -0.055 0.000 1.462 164 I CB -0.402 37.568 38.000 -0.050 0.000 1.102 164 I HN -0.059 nan 8.210 nan 0.000 0.433 165 Q N -0.003 119.704 119.800 -0.154 0.000 2.046 165 Q HA -0.194 4.146 4.340 -0.000 0.000 0.200 165 Q C 2.021 178.002 176.000 -0.033 0.000 0.975 165 Q CA 1.218 56.813 55.803 -0.346 0.000 0.836 165 Q CB -0.049 28.472 28.738 -0.361 0.000 0.896 165 Q HN 0.557 nan 8.270 nan 0.000 0.428 166 H N -0.121 119.074 119.070 0.208 0.000 2.546 166 H HA 0.061 4.617 4.556 -0.000 0.000 0.277 166 H C 0.199 175.599 175.328 0.119 0.000 1.004 166 H CA 0.746 56.970 56.048 0.294 0.000 1.231 166 H CB 0.422 30.344 29.762 0.268 0.000 1.382 166 H HN 0.202 nan 8.280 nan 0.000 0.580 167 N N 0.825 119.529 118.700 0.008 0.000 2.646 167 N HA 0.035 4.775 4.740 -0.000 0.000 0.303 167 N C -0.652 174.523 175.510 -0.560 0.000 1.921 167 N CA -0.252 52.545 53.050 -0.421 0.000 0.872 167 N CB 1.027 39.161 38.487 -0.589 0.000 1.327 167 N HN 0.046 nan 8.380 nan 0.000 0.492 168 L N 0.802 121.930 121.223 -0.158 0.000 2.534 168 L HA 0.258 4.598 4.340 -0.000 0.000 0.271 168 L C 1.350 178.209 176.870 -0.018 0.000 1.178 168 L CA 1.454 56.267 54.840 -0.046 0.000 0.907 168 L CB -0.096 42.032 42.059 0.114 0.000 1.164 168 L HN 0.638 nan 8.230 nan 0.000 0.482 169 G N 3.542 112.334 108.800 -0.014 0.000 2.424 169 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.207 169 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.207 169 G C 0.377 175.407 174.900 0.216 0.000 1.061 169 G CA 0.337 45.515 45.100 0.130 0.000 0.657 169 G HN 0.816 nan 8.290 nan 0.000 0.508 170 Y N 1.047 121.390 120.300 0.070 0.000 2.531 170 Y HA 0.850 5.400 4.550 -0.000 0.000 0.249 170 Y C 1.197 177.137 175.900 0.066 0.000 1.168 170 Y CA -0.440 57.703 58.100 0.070 0.000 1.226 170 Y CB -0.675 37.823 38.460 0.063 0.000 1.177 170 Y HN 0.684 nan 8.280 nan 0.000 0.527 171 A N 0.790 123.516 122.820 -0.157 0.000 2.240 171 A HA 0.458 4.778 4.320 -0.000 0.000 0.292 171 A C -1.061 176.519 177.584 -0.008 0.000 1.121 171 A CA -0.199 51.781 52.037 -0.096 0.000 0.851 171 A CB 0.201 19.116 19.000 -0.141 0.000 1.167 171 A HN 0.423 nan 8.150 nan 0.000 0.503 172 D N -1.118 119.281 120.400 -0.002 0.000 2.502 172 D HA 0.505 5.145 4.640 -0.000 0.000 0.249 172 D C 0.814 177.110 176.300 -0.007 0.000 1.092 172 D CA -0.469 53.535 54.000 0.007 0.000 0.839 172 D CB 0.913 41.724 40.800 0.017 0.000 1.264 172 D HN 0.314 nan 8.370 nan 0.000 0.511 173 L N 2.576 123.788 121.223 -0.019 0.000 2.072 173 L HA -0.014 4.326 4.340 -0.000 0.000 0.205 173 L C 2.027 178.871 176.870 -0.042 0.000 1.079 173 L CA 0.809 55.621 54.840 -0.046 0.000 0.752 173 L CB -0.373 41.644 42.059 -0.071 0.000 0.906 173 L HN 0.560 nan 8.230 nan 0.000 0.436 174 E N 0.372 120.554 120.200 -0.029 0.000 2.038 174 E HA -0.282 4.068 4.350 -0.000 0.000 0.195 174 E C 2.160 178.757 176.600 -0.004 0.000 1.000 174 E CA 1.384 57.772 56.400 -0.020 0.000 0.803 174 E CB -0.219 29.474 29.700 -0.012 0.000 0.750 174 E HN 0.571 nan 8.360 nan 0.000 0.448 175 Q N 0.140 119.941 119.800 0.003 0.000 2.364 175 Q HA -0.060 4.280 4.340 -0.000 0.000 0.209 175 Q C 0.903 176.915 176.000 0.020 0.000 0.977 175 Q CA 0.571 56.381 55.803 0.012 0.000 0.885 175 Q CB 0.027 28.774 28.738 0.015 0.000 0.941 175 Q HN 0.224 nan 8.270 nan 0.000 0.464 176 N N -0.888 117.823 118.700 0.019 0.000 2.275 176 N HA 0.106 4.846 4.740 -0.000 0.000 0.236 176 N C 0.415 175.973 175.510 0.081 0.000 1.154 176 N CA 0.673 53.748 53.050 0.042 0.000 0.866 176 N CB 1.594 40.102 38.487 0.034 0.000 1.093 176 N HN 0.331 nan 8.380 nan 0.000 0.515 177 G N 0.210 109.048 108.800 0.064 0.000 2.179 177 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.260 177 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.260 177 G C 0.085 175.012 174.900 0.045 0.000 0.977 177 G CA 0.088 45.257 45.100 0.115 0.000 0.641 177 G HN 0.203 nan 8.290 nan 0.000 0.533 178 V N 1.246 121.095 119.914 -0.108 0.000 2.432 178 V HA 0.361 4.481 4.120 -0.000 0.000 0.271 178 V C 1.627 177.600 176.094 -0.201 0.000 1.046 178 V CA 0.118 62.228 62.300 -0.317 0.000 0.945 178 V CB 1.449 33.068 31.823 -0.340 0.000 0.992 178 V HN 0.105 nan 8.190 nan 0.000 0.471 179 V N 3.773 123.561 119.914 -0.210 0.000 2.426 179 V HA 0.073 4.193 4.120 -0.000 0.000 0.242 179 V C 0.888 176.900 176.094 -0.137 0.000 1.036 179 V CA 1.570 63.793 62.300 -0.128 0.000 1.044 179 V CB 0.491 32.259 31.823 -0.091 0.000 0.688 179 V HN 0.984 nan 8.190 nan 0.000 0.462 180 S N -1.661 113.930 115.700 -0.181 0.000 2.611 180 S HA 0.624 5.094 4.470 -0.000 0.000 0.268 180 S C -1.230 173.250 174.600 -0.201 0.000 1.156 180 S CA -0.733 57.372 58.200 -0.159 0.000 0.817 180 S CB 1.919 65.056 63.200 -0.105 0.000 1.122 180 S HN 0.053 nan 8.310 nan 0.000 0.466 181 I N 1.231 121.695 120.570 -0.176 0.000 2.377 181 I HA 0.368 4.538 4.170 -0.000 0.000 0.293 181 I C -1.311 174.733 176.117 -0.121 0.000 0.987 181 I CA -0.919 60.260 61.300 -0.201 0.000 1.185 181 I CB 1.518 39.370 38.000 -0.247 0.000 1.341 181 I HN 0.458 nan 8.210 nan 0.000 0.455 182 L N 7.436 128.595 121.223 -0.107 0.000 2.287 182 L HA 0.364 4.704 4.340 -0.000 0.000 0.280 182 L C -0.182 176.683 176.870 -0.009 0.000 1.055 182 L CA 0.084 54.895 54.840 -0.048 0.000 0.863 182 L CB 0.739 42.761 42.059 -0.062 0.000 1.245 182 L HN 0.472 nan 8.230 nan 0.000 0.432 183 L N 3.744 124.987 121.223 0.033 0.000 2.385 183 L HA 0.292 4.632 4.340 -0.000 0.000 0.281 183 L C 0.598 177.518 176.870 0.083 0.000 1.106 183 L CA -0.087 54.797 54.840 0.072 0.000 0.856 183 L CB 0.590 42.720 42.059 0.118 0.000 1.186 183 L HN 0.723 nan 8.230 nan 0.000 0.453 184 T N 1.123 115.732 114.554 0.093 0.000 2.927 184 T HA 0.899 5.249 4.350 -0.000 0.000 0.281 184 T C 0.148 174.913 174.700 0.108 0.000 0.998 184 T CA -0.081 62.095 62.100 0.128 0.000 1.019 184 T CB 2.269 71.250 68.868 0.187 0.000 1.061 184 T HN 0.731 nan 8.240 nan 0.000 0.518 185 G N -0.120 108.742 108.800 0.105 0.000 2.428 185 G HA2 0.570 4.530 3.960 -0.000 0.000 0.305 185 G HA3 0.570 4.530 3.960 -0.000 0.000 0.305 185 G C -1.237 173.663 174.900 -0.001 0.000 1.260 185 G CA -0.373 44.753 45.100 0.043 0.000 0.853 185 G HN 1.795 nan 8.290 nan 0.000 0.480 186 S N -1.813 113.861 115.700 -0.042 0.000 2.582 186 S HA 0.648 5.118 4.470 -0.000 0.000 0.296 186 S C -0.571 173.992 174.600 -0.062 0.000 1.118 186 S CA 0.175 58.332 58.200 -0.071 0.000 0.947 186 S CB 1.193 64.337 63.200 -0.094 0.000 1.131 186 S HN 2.377 nan 8.310 nan 0.000 0.453 187 G N 0.433 109.177 108.800 -0.093 0.000 2.965 187 G HA2 0.665 4.625 3.960 -0.000 0.000 0.301 187 G HA3 0.665 4.625 3.960 -0.000 0.000 0.301 187 G C 0.186 175.070 174.900 -0.025 0.000 1.878 187 G CA 0.102 45.183 45.100 -0.033 0.000 0.828 187 G HN 2.031 nan 8.290 nan 0.000 0.435 188 G N 1.912 110.790 108.800 0.129 0.000 2.328 188 G HA2 0.149 4.109 3.960 -0.000 0.000 0.244 188 G HA3 0.149 4.109 3.960 -0.000 0.000 0.244 188 G C -2.024 172.959 174.900 0.138 0.000 1.317 188 G CA -0.910 44.332 45.100 0.237 0.000 1.261 188 G HN 0.608 nan 8.290 nan 0.000 0.648 189 P HA 0.294 nan 4.420 nan 0.000 0.256 189 P C 0.639 177.906 177.300 -0.056 0.000 1.189 189 P CA -0.188 62.891 63.100 -0.035 0.000 0.808 189 P CB -0.245 31.375 31.700 -0.133 0.000 0.793 190 F N 2.707 122.640 119.950 -0.028 0.000 2.494 190 F HA 0.107 4.634 4.527 -0.000 0.000 0.314 190 F C 1.623 177.397 175.800 -0.044 0.000 1.275 190 F CA -0.713 57.263 58.000 -0.040 0.000 0.979 190 F CB -0.847 38.142 39.000 -0.020 0.000 1.332 190 F HN 0.255 nan 8.300 nan 0.000 0.638 191 R N 1.202 121.660 120.500 -0.069 0.000 3.561 191 R HA -0.354 3.986 4.340 -0.000 0.000 0.540 191 R C 0.167 176.362 176.300 -0.176 0.000 0.262 191 R CA 2.465 58.500 56.100 -0.107 0.000 0.863 191 R CB -1.067 29.203 30.300 -0.050 0.000 0.654 191 R HN 0.772 nan 8.270 nan 0.000 0.372 192 E N -0.353 119.775 120.200 -0.121 0.000 2.288 192 E HA 0.338 4.688 4.350 -0.000 0.000 0.268 192 E C -1.262 175.273 176.600 -0.109 0.000 0.885 192 E CA -0.158 56.161 56.400 -0.136 0.000 0.767 192 E CB 1.752 31.409 29.700 -0.072 0.000 1.220 192 E HN 0.399 nan 8.360 nan 0.000 0.427 193 T N 3.223 117.704 114.554 -0.123 0.000 2.910 193 T HA 0.269 4.619 4.350 -0.000 0.000 0.293 193 T C -1.636 173.083 174.700 0.031 0.000 1.015 193 T CA -1.689 60.398 62.100 -0.022 0.000 1.094 193 T CB 0.747 69.600 68.868 -0.025 0.000 0.968 193 T HN 0.365 nan 8.240 nan 0.000 0.521 194 P HA -0.054 nan 4.420 nan 0.000 0.225 194 P C 1.469 178.880 177.300 0.186 0.000 1.148 194 P CA 0.427 63.497 63.100 -0.049 0.000 0.779 194 P CB 0.186 31.644 31.700 -0.404 0.000 0.780 195 L N 0.210 121.576 121.223 0.240 0.000 2.068 195 L HA 0.073 4.413 4.340 -0.000 0.000 0.204 195 L C 2.729 179.693 176.870 0.157 0.000 1.076 195 L CA 1.672 56.688 54.840 0.293 0.000 0.753 195 L CB -0.914 41.276 42.059 0.218 0.000 0.910 195 L HN -0.248 nan 8.230 nan 0.000 0.439 196 R N -0.518 120.034 120.500 0.086 0.000 2.235 196 R HA -0.123 4.217 4.340 -0.000 0.000 0.213 196 R C 1.775 178.103 176.300 0.048 0.000 1.059 196 R CA 1.304 57.429 56.100 0.043 0.000 0.997 196 R CB -0.384 29.916 30.300 0.001 0.000 0.884 196 R HN 0.490 nan 8.270 nan 0.000 0.462 197 D N -0.583 119.859 120.400 0.069 0.000 2.103 197 D HA -0.100 4.540 4.640 -0.000 0.000 0.199 197 D C 1.750 178.101 176.300 0.085 0.000 0.978 197 D CA 0.867 54.904 54.000 0.062 0.000 0.829 197 D CB 0.036 40.868 40.800 0.054 0.000 0.981 197 D HN 0.179 nan 8.370 nan 0.000 0.464 198 L N 0.188 121.499 121.223 0.147 0.000 2.042 198 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 198 L C 2.235 179.146 176.870 0.069 0.000 1.076 198 L CA 1.506 56.429 54.840 0.137 0.000 0.749 198 L CB -0.401 41.774 42.059 0.192 0.000 0.893 198 L HN 0.116 nan 8.230 nan 0.000 0.432 199 A N -0.850 122.005 122.820 0.059 0.000 1.972 199 A HA -0.197 4.122 4.320 -0.000 0.000 0.219 199 A C 1.951 179.549 177.584 0.022 0.000 1.169 199 A CA 2.056 54.111 52.037 0.030 0.000 0.635 199 A CB -0.698 18.317 19.000 0.025 0.000 0.810 199 A HN 0.586 nan 8.150 nan 0.000 0.446 200 T N -4.256 110.313 114.554 0.026 0.000 3.176 200 T HA 0.493 4.843 4.350 -0.000 0.000 0.263 200 T C 0.265 174.978 174.700 0.021 0.000 1.021 200 T CA -0.229 61.881 62.100 0.018 0.000 0.905 200 T CB -0.382 68.493 68.868 0.011 0.000 1.057 200 T HN 0.106 nan 8.240 nan 0.000 0.558 201 M N 4.637 124.254 119.600 0.028 0.000 2.156 201 M HA 0.295 4.775 4.480 -0.000 0.000 0.345 201 M C 0.472 176.786 176.300 0.023 0.000 1.398 201 M CA -0.047 55.270 55.300 0.029 0.000 1.148 201 M CB 0.463 33.087 32.600 0.039 0.000 1.663 201 M HN 0.399 nan 8.290 nan 0.000 0.464 202 T N 2.718 117.285 114.554 0.021 0.000 2.813 202 T HA 0.332 4.682 4.350 -0.000 0.000 0.297 202 T C -1.608 173.104 174.700 0.021 0.000 1.036 202 T CA -1.252 60.860 62.100 0.019 0.000 1.044 202 T CB 0.144 69.024 68.868 0.020 0.000 0.993 202 T HN 0.599 nan 8.240 nan 0.000 0.535 203 P HA 0.019 nan 4.420 nan 0.000 0.239 203 P C 0.091 177.406 177.300 0.024 0.000 1.184 203 P CA 0.850 63.962 63.100 0.020 0.000 0.760 203 P CB -0.019 31.690 31.700 0.016 0.000 0.884 204 D N -1.644 118.772 120.400 0.027 0.000 2.403 204 D HA -0.043 4.597 4.640 -0.000 0.000 0.280 204 D C 1.248 177.568 176.300 0.033 0.000 1.091 204 D CA 0.206 54.224 54.000 0.031 0.000 0.884 204 D CB -0.923 39.898 40.800 0.034 0.000 1.427 204 D HN 0.026 nan 8.370 nan 0.000 0.504 205 Q N 0.416 120.234 119.800 0.031 0.000 2.414 205 Q HA 0.518 4.858 4.340 -0.000 0.000 0.286 205 Q C -0.101 175.917 176.000 0.029 0.000 0.941 205 Q CA -0.043 55.778 55.803 0.030 0.000 0.951 205 Q CB 0.632 29.386 28.738 0.027 0.000 1.188 205 Q HN 0.402 nan 8.270 nan 0.000 0.418 206 A N -0.691 122.148 122.820 0.032 0.000 2.643 206 A HA 0.136 4.456 4.320 -0.000 0.000 0.295 206 A C 0.961 178.569 177.584 0.040 0.000 1.065 206 A CA -0.408 51.649 52.037 0.033 0.000 0.986 206 A CB -0.234 18.784 19.000 0.031 0.000 1.212 206 A HN 0.519 nan 8.150 nan 0.000 0.516 207 c N 0.391 119.015 118.600 0.041 0.000 2.437 207 c HA 0.046 4.616 4.570 -0.000 0.000 0.283 207 c C 1.228 175.355 174.090 0.061 0.000 1.424 207 c CA 0.170 56.529 56.329 0.048 0.000 1.782 207 c CB -1.443 41.091 42.510 0.040 0.000 1.833 207 c HN 0.628 nan 8.230 nan 0.000 0.532 208 R N 1.382 121.914 120.500 0.054 0.000 2.480 208 R HA 0.127 4.467 4.340 -0.000 0.000 0.303 208 R C 0.133 176.488 176.300 0.091 0.000 0.985 208 R CA 0.215 56.354 56.100 0.064 0.000 1.051 208 R CB -0.553 29.772 30.300 0.041 0.000 0.935 208 R HN 0.464 nan 8.270 nan 0.000 0.410 209 H N 4.636 123.722 119.070 0.027 0.000 3.034 209 H HA 0.025 4.581 4.556 -0.000 0.000 0.324 209 H C -1.431 173.924 175.328 0.044 0.000 1.015 209 H CA -1.257 54.810 56.048 0.032 0.000 1.429 209 H CB 0.455 30.233 29.762 0.027 0.000 1.429 209 H HN 0.468 nan 8.280 nan 0.000 0.585 210 P HA -0.249 nan 4.420 nan 0.000 0.212 210 P C -0.360 176.795 177.300 -0.240 0.000 0.886 210 P CA 1.635 64.564 63.100 -0.284 0.000 1.017 210 P CB -0.081 31.459 31.700 -0.266 0.000 0.686 211 N N -2.058 116.466 118.700 -0.293 0.000 2.584 211 N HA -0.199 4.541 4.740 -0.000 0.000 0.291 211 N C 0.394 175.929 175.510 0.042 0.000 1.203 211 N CA 0.336 53.343 53.050 -0.073 0.000 0.735 211 N CB -0.963 37.508 38.487 -0.027 0.000 0.936 211 N HN 0.442 nan 8.380 nan 0.000 0.549 212 W N 2.869 124.133 121.300 -0.060 0.000 2.518 212 W HA 0.014 4.674 4.660 -0.000 0.000 0.273 212 W C 1.036 177.552 176.519 -0.005 0.000 1.247 212 W CA 1.092 58.420 57.345 -0.028 0.000 1.288 212 W CB -0.559 28.887 29.460 -0.025 0.000 1.107 212 W HN 0.463 nan 8.180 nan 0.000 0.586 213 S N 1.415 117.138 115.700 0.039 0.000 2.442 213 S HA -0.240 4.230 4.470 -0.000 0.000 0.236 213 S C 1.759 176.287 174.600 -0.119 0.000 1.007 213 S CA 1.688 59.868 58.200 -0.033 0.000 0.965 213 S CB -0.404 62.835 63.200 0.065 0.000 0.773 213 S HN 0.423 nan 8.310 nan 0.000 0.504 214 M N 1.403 120.938 119.600 -0.109 0.000 2.276 214 M HA 0.090 4.570 4.480 -0.000 0.000 0.262 214 M C 2.222 178.430 176.300 -0.154 0.000 1.098 214 M CA 1.325 56.571 55.300 -0.091 0.000 1.167 214 M CB -0.630 31.950 32.600 -0.033 0.000 1.337 214 M HN 0.367 nan 8.290 nan 0.000 0.446 215 G N 0.832 109.497 108.800 -0.224 0.000 2.517 215 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.222 215 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.222 215 G C 1.597 176.316 174.900 -0.302 0.000 1.109 215 G CA 0.651 45.598 45.100 -0.254 0.000 0.746 215 G HN 0.355 nan 8.290 nan 0.000 0.576 216 R N 0.077 120.335 120.500 -0.404 0.000 2.075 216 R HA 0.069 4.409 4.340 -0.000 0.000 0.226 216 R C 2.426 178.653 176.300 -0.122 0.000 1.114 216 R CA 0.720 56.640 56.100 -0.301 0.000 0.972 216 R CB -0.448 29.644 30.300 -0.348 0.000 0.869 216 R HN 0.245 nan 8.270 nan 0.000 0.437 217 K N 1.034 121.375 120.400 -0.097 0.000 2.097 217 K HA -0.094 4.226 4.320 -0.000 0.000 0.206 217 K C 2.006 178.584 176.600 -0.037 0.000 1.049 217 K CA 0.977 57.242 56.287 -0.036 0.000 0.933 217 K CB -0.086 32.398 32.500 -0.026 0.000 0.717 217 K HN -0.029 nan 8.250 nan 0.000 0.442 218 I N 1.433 121.972 120.570 -0.051 0.000 2.179 218 I HA -0.269 3.901 4.170 -0.000 0.000 0.242 218 I C 2.372 178.481 176.117 -0.014 0.000 1.088 218 I CA 1.550 62.831 61.300 -0.031 0.000 1.357 218 I CB -0.648 37.332 38.000 -0.033 0.000 1.051 218 I HN 0.183 nan 8.210 nan 0.000 0.409 219 S N -0.539 115.156 115.700 -0.009 0.000 2.423 219 S HA -0.094 4.376 4.470 -0.000 0.000 0.231 219 S C 2.009 176.521 174.600 -0.147 0.000 1.014 219 S CA 1.078 59.310 58.200 0.053 0.000 0.965 219 S CB -0.986 62.315 63.200 0.167 0.000 0.785 219 S HN 0.245 nan 8.310 nan 0.000 0.495 220 V N 2.619 122.466 119.914 -0.112 0.000 2.379 220 V HA -0.098 4.022 4.120 -0.000 0.000 0.245 220 V C 2.165 178.210 176.094 -0.083 0.000 1.044 220 V CA 1.901 64.136 62.300 -0.108 0.000 1.036 220 V CB -0.800 31.042 31.823 0.032 0.000 0.664 220 V HN 0.372 nan 8.190 nan 0.000 0.453 221 D N -0.404 119.964 120.400 -0.053 0.000 2.309 221 D HA -0.105 4.535 4.640 -0.000 0.000 0.212 221 D C 2.268 178.548 176.300 -0.033 0.000 0.968 221 D CA 1.374 55.349 54.000 -0.042 0.000 0.882 221 D CB 0.016 40.801 40.800 -0.025 0.000 0.918 221 D HN 0.401 nan 8.370 nan 0.000 0.503 222 S N -0.891 114.790 115.700 -0.033 0.000 2.470 222 S HA 0.147 4.617 4.470 -0.000 0.000 0.222 222 S C 1.849 176.451 174.600 0.005 0.000 1.024 222 S CA 0.627 58.831 58.200 0.007 0.000 0.931 222 S CB 0.197 63.452 63.200 0.091 0.000 0.791 222 S HN 0.206 nan 8.310 nan 0.000 0.513 223 A N 0.836 123.593 122.820 -0.105 0.000 2.016 223 A HA 0.044 4.364 4.320 -0.000 0.000 0.217 223 A C 2.153 179.878 177.584 0.236 0.000 1.162 223 A CA 1.682 53.677 52.037 -0.070 0.000 0.662 223 A CB -0.877 17.817 19.000 -0.510 0.000 0.812 223 A HN 0.654 nan 8.150 nan 0.000 0.450 224 T N -4.703 109.944 114.554 0.155 0.000 3.086 224 T HA 0.271 4.621 4.350 -0.000 0.000 0.250 224 T C 0.813 175.568 174.700 0.092 0.000 1.074 224 T CA 0.565 62.756 62.100 0.153 0.000 0.988 224 T CB -0.461 68.346 68.868 -0.101 0.000 0.988 224 T HN 0.390 nan 8.240 nan 0.000 0.530 225 M N -0.794 118.797 119.600 -0.015 0.000 2.762 225 M HA -0.222 4.258 4.480 -0.000 0.000 0.190 225 M C 1.037 177.309 176.300 -0.046 0.000 0.586 225 M CA 0.788 56.028 55.300 -0.099 0.000 0.620 225 M CB -1.641 30.812 32.600 -0.245 0.000 2.269 225 M HN 0.452 nan 8.290 nan 0.000 0.563 226 M N 1.368 120.951 119.600 -0.028 0.000 2.319 226 M HA -0.087 4.393 4.480 -0.000 0.000 0.265 226 M C 1.395 177.696 176.300 0.002 0.000 1.068 226 M CA 2.605 57.895 55.300 -0.017 0.000 1.118 226 M CB -0.420 32.161 32.600 -0.032 0.000 1.395 226 M HN 0.518 nan 8.290 nan 0.000 0.435 227 N N -1.108 117.589 118.700 -0.006 0.000 2.270 227 N HA -0.153 4.587 4.740 -0.000 0.000 0.181 227 N C 1.681 177.205 175.510 0.022 0.000 1.016 227 N CA 0.698 53.753 53.050 0.009 0.000 0.870 227 N CB -0.251 38.235 38.487 -0.002 0.000 0.979 227 N HN 0.116 nan 8.380 nan 0.000 0.431 228 K N 0.627 121.029 120.400 0.002 0.000 2.097 228 K HA 0.005 4.325 4.320 -0.000 0.000 0.205 228 K C 2.129 178.776 176.600 0.078 0.000 1.050 228 K CA 1.251 57.549 56.287 0.018 0.000 0.938 228 K CB -0.801 31.675 32.500 -0.040 0.000 0.718 228 K HN 0.428 nan 8.250 nan 0.000 0.442 229 G N 1.129 109.962 108.800 0.055 0.000 2.418 229 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.217 229 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.217 229 G C 1.653 176.662 174.900 0.182 0.000 1.158 229 G CA 0.361 45.517 45.100 0.093 0.000 0.771 229 G HN 0.186 nan 8.290 nan 0.000 0.545 230 L N 0.194 121.500 121.223 0.138 0.000 2.093 230 L HA -0.014 4.326 4.340 -0.000 0.000 0.208 230 L C 2.863 179.854 176.870 0.201 0.000 1.085 230 L CA 0.845 55.780 54.840 0.159 0.000 0.755 230 L CB -0.385 41.738 42.059 0.106 0.000 0.904 230 L HN 0.217 nan 8.230 nan 0.000 0.435 231 E N -0.325 119.988 120.200 0.189 0.000 2.110 231 E HA -0.256 4.094 4.350 -0.000 0.000 0.193 231 E C 1.966 178.743 176.600 0.295 0.000 0.988 231 E CA 1.384 57.931 56.400 0.244 0.000 0.804 231 E CB -0.238 29.544 29.700 0.136 0.000 0.745 231 E HN 0.492 nan 8.360 nan 0.000 0.458 232 Y N 1.473 121.835 120.300 0.105 0.000 2.089 232 Y HA -0.207 4.343 4.550 -0.000 0.000 0.282 232 Y C 2.276 178.153 175.900 -0.039 0.000 1.139 232 Y CA 1.594 59.712 58.100 0.030 0.000 1.123 232 Y CB -0.376 38.085 38.460 0.002 0.000 0.980 232 Y HN -0.107 nan 8.280 nan 0.000 0.493 233 I N 0.391 121.089 120.570 0.213 0.000 2.151 233 I HA -0.371 3.799 4.170 -0.000 0.000 0.243 233 I C 2.272 178.480 176.117 0.150 0.000 1.080 233 I CA 2.057 63.486 61.300 0.215 0.000 1.339 233 I CB -0.490 37.754 38.000 0.408 0.000 1.039 233 I HN 0.359 nan 8.210 nan 0.000 0.409 234 E N 0.830 121.142 120.200 0.187 0.000 2.038 234 E HA -0.238 4.112 4.350 -0.000 0.000 0.195 234 E C 2.351 178.898 176.600 -0.088 0.000 1.000 234 E CA 1.420 57.900 56.400 0.135 0.000 0.803 234 E CB -0.315 29.480 29.700 0.157 0.000 0.750 234 E HN 0.527 nan 8.360 nan 0.000 0.448 235 A N 1.468 124.225 122.820 -0.106 0.000 1.948 235 A HA -0.242 4.078 4.320 -0.000 0.000 0.220 235 A C 2.050 179.566 177.584 -0.114 0.000 1.177 235 A CA 1.397 53.398 52.037 -0.059 0.000 0.636 235 A CB -0.441 18.648 19.000 0.147 0.000 0.815 235 A HN 0.074 nan 8.150 nan 0.000 0.449 236 R N -1.782 118.485 120.500 -0.389 0.000 2.092 236 R HA -0.171 4.169 4.340 -0.000 0.000 0.231 236 R C 2.041 178.158 176.300 -0.305 0.000 1.119 236 R CA 1.520 57.286 56.100 -0.556 0.000 0.970 236 R CB -0.357 29.142 30.300 -1.336 0.000 0.864 236 R HN 0.814 nan 8.270 nan 0.000 0.440 237 W N 1.047 122.302 121.300 -0.075 0.000 2.380 237 W HA -0.077 4.583 4.660 -0.000 0.000 0.317 237 W C 2.217 178.634 176.519 -0.170 0.000 1.196 237 W CA 0.283 57.611 57.345 -0.028 0.000 1.307 237 W CB -0.569 28.886 29.460 -0.008 0.000 1.157 237 W HN -0.027 nan 8.180 nan 0.000 0.483 238 L N -0.984 120.161 121.223 -0.130 0.000 2.021 238 L HA -0.258 4.082 4.340 -0.000 0.000 0.215 238 L C 1.888 178.401 176.870 -0.595 0.000 1.074 238 L CA 1.596 56.117 54.840 -0.532 0.000 0.760 238 L CB -0.842 40.523 42.059 -1.156 0.000 0.889 238 L HN 0.033 nan 8.230 nan 0.000 0.433 239 F N -1.507 118.431 119.950 -0.020 0.000 2.727 239 F HA 0.135 4.662 4.527 -0.000 0.000 0.302 239 F C 1.007 176.777 175.800 -0.050 0.000 1.097 239 F CA -0.135 57.838 58.000 -0.045 0.000 1.330 239 F CB -0.304 38.645 39.000 -0.085 0.000 1.084 239 F HN 0.122 nan 8.300 nan 0.000 0.578 240 N N 1.045 119.777 118.700 0.052 0.000 2.738 240 N HA -0.210 4.530 4.740 -0.000 0.000 0.249 240 N C -0.542 174.963 175.510 -0.008 0.000 1.047 240 N CA 0.510 53.583 53.050 0.039 0.000 0.707 240 N CB -0.851 37.683 38.487 0.078 0.000 0.937 240 N HN 0.354 nan 8.380 nan 0.000 0.545 241 A N -0.102 122.676 122.820 -0.070 0.000 2.306 241 A HA 0.743 5.063 4.320 -0.000 0.000 0.330 241 A C 0.612 178.083 177.584 -0.188 0.000 1.146 241 A CA 0.100 52.069 52.037 -0.114 0.000 0.827 241 A CB 0.923 19.849 19.000 -0.124 0.000 1.178 241 A HN 0.773 nan 8.150 nan 0.000 0.490 242 S N 0.449 116.068 115.700 -0.136 0.000 2.707 242 S HA 0.570 5.040 4.470 -0.000 0.000 0.276 242 S C 1.264 175.783 174.600 -0.134 0.000 1.179 242 S CA -0.077 58.053 58.200 -0.116 0.000 0.992 242 S CB 1.209 64.378 63.200 -0.053 0.000 1.030 242 S HN 1.671 nan 8.310 nan 0.000 0.554 243 A N 1.333 124.111 122.820 -0.070 0.000 1.948 243 A HA -0.084 4.236 4.320 -0.000 0.000 0.220 243 A C 2.242 179.832 177.584 0.011 0.000 1.177 243 A CA 2.063 54.105 52.037 0.008 0.000 0.636 243 A CB -1.565 17.470 19.000 0.058 0.000 0.815 243 A HN 1.294 nan 8.150 nan 0.000 0.449 244 S N -1.190 114.500 115.700 -0.017 0.000 2.562 244 S HA 0.004 4.474 4.470 -0.000 0.000 0.221 244 S C 1.215 175.793 174.600 -0.037 0.000 0.975 244 S CA 0.741 58.929 58.200 -0.020 0.000 0.918 244 S CB -0.104 63.083 63.200 -0.022 0.000 0.772 244 S HN 0.699 nan 8.310 nan 0.000 0.531 245 Q N 0.314 120.078 119.800 -0.060 0.000 2.188 245 Q HA 0.385 4.725 4.340 -0.000 0.000 0.212 245 Q C -0.694 175.249 176.000 -0.094 0.000 0.846 245 Q CA -0.029 55.725 55.803 -0.082 0.000 0.989 245 Q CB 0.373 29.054 28.738 -0.096 0.000 1.114 245 Q HN 0.437 nan 8.270 nan 0.000 0.488 246 M N 0.870 120.436 119.600 -0.056 0.000 2.393 246 M HA 0.424 4.904 4.480 -0.000 0.000 0.316 246 M C -0.903 175.435 176.300 0.064 0.000 1.087 246 M CA -0.131 55.157 55.300 -0.020 0.000 0.937 246 M CB 1.929 34.515 32.600 -0.023 0.000 1.668 246 M HN -0.011 nan 8.290 nan 0.000 0.438 247 E N 1.802 122.038 120.200 0.060 0.000 2.263 247 E HA 0.537 4.887 4.350 -0.000 0.000 0.268 247 E C -1.344 175.317 176.600 0.101 0.000 0.884 247 E CA -0.669 55.775 56.400 0.073 0.000 0.766 247 E CB 3.169 32.880 29.700 0.018 0.000 1.196 247 E HN 0.324 nan 8.360 nan 0.000 0.416 248 V N 4.609 124.605 119.914 0.136 0.000 2.394 248 V HA 0.402 4.522 4.120 -0.000 0.000 0.282 248 V C -0.222 175.925 176.094 0.088 0.000 1.031 248 V CA -0.487 61.883 62.300 0.117 0.000 0.881 248 V CB 1.076 32.966 31.823 0.113 0.000 0.982 248 V HN 0.547 nan 8.190 nan 0.000 0.451 249 L N 5.306 126.579 121.223 0.083 0.000 2.362 249 L HA 0.593 4.933 4.340 -0.000 0.000 0.271 249 L C -0.841 176.099 176.870 0.117 0.000 1.002 249 L CA -0.787 54.119 54.840 0.111 0.000 0.818 249 L CB 2.154 44.299 42.059 0.143 0.000 1.298 249 L HN 0.406 nan 8.230 nan 0.000 0.420 250 I N 2.468 123.103 120.570 0.107 0.000 2.342 250 I HA 0.193 4.363 4.170 -0.000 0.000 0.291 250 I C -0.377 175.826 176.117 0.143 0.000 1.010 250 I CA -0.179 61.161 61.300 0.068 0.000 1.308 250 I CB 0.787 38.788 38.000 0.002 0.000 1.400 250 I HN 0.527 nan 8.210 nan 0.000 0.488 251 H N 8.145 127.196 119.070 -0.033 0.000 2.917 251 H HA 0.404 4.960 4.556 -0.000 0.000 0.279 251 H C -2.358 172.884 175.328 -0.143 0.000 1.211 251 H CA -1.869 54.095 56.048 -0.140 0.000 1.534 251 H CB 1.489 31.214 29.762 -0.062 0.000 1.581 251 H HN 0.199 nan 8.280 nan 0.000 0.510 252 P HA -0.250 nan 4.420 nan 0.000 0.217 252 P C 1.276 178.346 177.300 -0.383 0.000 1.162 252 P CA 1.559 64.484 63.100 -0.292 0.000 0.901 252 P CB 0.389 31.967 31.700 -0.202 0.000 0.793 253 Q N -1.371 118.099 119.800 -0.551 0.000 2.472 253 Q HA 0.068 4.408 4.340 -0.000 0.000 0.208 253 Q C 0.682 176.421 176.000 -0.435 0.000 0.958 253 Q CA 0.715 56.266 55.803 -0.419 0.000 0.932 253 Q CB -0.988 27.570 28.738 -0.300 0.000 1.007 253 Q HN 0.072 nan 8.270 nan 0.000 0.508 254 S N -0.281 115.006 115.700 -0.688 0.000 3.581 254 S HA -0.126 4.344 4.470 -0.000 0.000 0.354 254 S C 0.952 175.474 174.600 -0.130 0.000 1.059 254 S CA 0.633 58.658 58.200 -0.292 0.000 1.060 254 S CB -1.765 61.379 63.200 -0.093 0.000 0.908 254 S HN 0.356 nan 8.310 nan 0.000 0.475 255 V N -0.002 119.880 119.914 -0.054 0.000 2.379 255 V HA 0.092 4.212 4.120 -0.000 0.000 0.243 255 V C 1.190 177.135 176.094 -0.247 0.000 1.035 255 V CA 1.218 63.454 62.300 -0.107 0.000 1.035 255 V CB -0.063 31.743 31.823 -0.028 0.000 0.673 255 V HN 0.602 nan 8.190 nan 0.000 0.457 256 I N 0.735 121.351 120.570 0.076 0.000 2.416 256 I HA 0.125 4.295 4.170 -0.000 0.000 0.288 256 I C 1.112 177.213 176.117 -0.026 0.000 1.051 256 I CA -0.065 61.195 61.300 -0.066 0.000 1.375 256 I CB 0.744 38.701 38.000 -0.071 0.000 1.407 256 I HN 0.322 nan 8.210 nan 0.000 0.516 257 H N 3.746 122.882 119.070 0.110 0.000 2.553 257 H HA 0.345 4.901 4.556 -0.000 0.000 0.265 257 H C 0.090 175.454 175.328 0.060 0.000 0.964 257 H CA 0.012 56.109 56.048 0.081 0.000 1.156 257 H CB 0.674 30.461 29.762 0.042 0.000 1.411 257 H HN 0.601 nan 8.280 nan 0.000 0.558 258 S N -0.631 115.151 115.700 0.137 0.000 2.687 258 S HA 0.226 4.696 4.470 -0.000 0.000 0.278 258 S C -1.140 173.472 174.600 0.020 0.000 0.828 258 S CA -0.768 57.474 58.200 0.069 0.000 1.121 258 S CB 0.578 63.814 63.200 0.060 0.000 1.403 258 S HN 0.167 nan 8.310 nan 0.000 0.456 259 M N 1.146 120.730 119.600 -0.027 0.000 2.716 259 M HA 0.767 5.247 4.480 -0.000 0.000 0.278 259 M C -1.450 174.791 176.300 -0.099 0.000 1.281 259 M CA -0.950 54.320 55.300 -0.050 0.000 0.814 259 M CB 1.981 34.544 32.600 -0.063 0.000 1.719 259 M HN 0.328 nan 8.290 nan 0.000 0.457 260 V N 1.057 120.919 119.914 -0.088 0.000 2.531 260 V HA 0.502 4.622 4.120 -0.000 0.000 0.301 260 V C -0.682 175.309 176.094 -0.171 0.000 1.034 260 V CA -0.638 61.548 62.300 -0.189 0.000 0.865 260 V CB 1.947 33.619 31.823 -0.251 0.000 0.995 260 V HN 0.732 nan 8.190 nan 0.000 0.424 261 R N 3.204 123.562 120.500 -0.237 0.000 2.254 261 R HA 0.498 4.838 4.340 -0.000 0.000 0.318 261 R C -1.497 174.646 176.300 -0.261 0.000 1.031 261 R CA -0.280 55.729 56.100 -0.152 0.000 0.905 261 R CB 0.718 30.948 30.300 -0.118 0.000 1.050 261 R HN 0.651 nan 8.270 nan 0.000 0.456 262 Y N 1.472 121.737 120.300 -0.058 0.000 2.496 262 Y HA 0.071 4.621 4.550 -0.000 0.000 0.331 262 Y C 1.548 177.424 175.900 -0.040 0.000 1.140 262 Y CA -0.363 57.708 58.100 -0.048 0.000 1.166 262 Y CB 1.530 39.963 38.460 -0.045 0.000 1.249 262 Y HN 0.603 nan 8.280 nan 0.000 0.479 263 Q N 0.641 120.521 119.800 0.134 0.000 2.152 263 Q HA -0.237 4.103 4.340 -0.000 0.000 0.206 263 Q C 0.901 176.932 176.000 0.053 0.000 0.985 263 Q CA 2.219 58.061 55.803 0.065 0.000 0.863 263 Q CB -0.008 28.766 28.738 0.061 0.000 0.904 263 Q HN 0.866 nan 8.270 nan 0.000 0.422 264 D N -2.586 117.853 120.400 0.066 0.000 2.349 264 D HA 0.072 4.712 4.640 -0.000 0.000 0.224 264 D C 1.029 177.342 176.300 0.021 0.000 1.029 264 D CA 0.847 54.864 54.000 0.029 0.000 0.879 264 D CB 0.268 41.073 40.800 0.008 0.000 0.906 264 D HN 0.385 nan 8.370 nan 0.000 0.528 265 G N -0.680 108.143 108.800 0.038 0.000 2.238 265 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.217 265 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.217 265 G C 0.404 175.319 174.900 0.026 0.000 0.996 265 G CA 0.055 45.167 45.100 0.020 0.000 0.632 265 G HN 0.394 nan 8.290 nan 0.000 0.503 266 S N -0.221 115.504 115.700 0.041 0.000 2.572 266 S HA 0.544 5.014 4.470 -0.000 0.000 0.279 266 S C 0.158 174.829 174.600 0.118 0.000 1.341 266 S CA 0.117 58.334 58.200 0.028 0.000 1.043 266 S CB 2.204 65.368 63.200 -0.061 0.000 0.887 266 S HN 0.883 nan 8.310 nan 0.000 0.516 267 V N 3.721 123.678 119.914 0.071 0.000 2.577 267 V HA 0.402 4.522 4.120 -0.000 0.000 0.303 267 V C -0.515 175.622 176.094 0.073 0.000 1.042 267 V CA -0.595 61.759 62.300 0.089 0.000 0.872 267 V CB 1.452 33.267 31.823 -0.014 0.000 0.998 267 V HN 0.703 nan 8.190 nan 0.000 0.423 268 L N 4.128 125.435 121.223 0.141 0.000 2.325 268 L HA 0.951 5.291 4.340 -0.000 0.000 0.278 268 L C 0.183 177.082 176.870 0.048 0.000 1.023 268 L CA -0.364 54.528 54.840 0.087 0.000 0.811 268 L CB 1.838 43.978 42.059 0.135 0.000 1.249 268 L HN 0.778 nan 8.230 nan 0.000 0.431 269 A N 2.764 125.603 122.820 0.032 0.000 2.556 269 A HA 0.647 4.967 4.320 -0.000 0.000 0.294 269 A C -1.535 176.079 177.584 0.051 0.000 1.091 269 A CA -0.535 51.518 52.037 0.028 0.000 0.704 269 A CB 2.309 21.314 19.000 0.008 0.000 1.300 269 A HN 0.572 nan 8.150 nan 0.000 0.406 270 Q N 1.379 121.217 119.800 0.063 0.000 2.333 270 Q HA 0.679 5.019 4.340 -0.000 0.000 0.267 270 Q C -1.738 174.307 176.000 0.075 0.000 1.012 270 Q CA -0.352 55.505 55.803 0.090 0.000 0.824 270 Q CB 1.274 30.075 28.738 0.105 0.000 1.290 270 Q HN 0.746 nan 8.270 nan 0.000 0.449 271 L N 1.260 122.524 121.223 0.069 0.000 2.256 271 L HA 0.992 5.332 4.340 -0.000 0.000 0.261 271 L C 0.312 177.193 176.870 0.019 0.000 1.022 271 L CA -0.989 53.819 54.840 -0.054 0.000 0.828 271 L CB 2.199 44.270 42.059 0.020 0.000 1.374 271 L HN 0.848 nan 8.230 nan 0.000 0.436 272 G N -0.324 108.433 108.800 -0.072 0.000 2.336 272 G HA2 0.111 4.071 3.960 -0.000 0.000 0.300 272 G HA3 0.111 4.071 3.960 -0.000 0.000 0.300 272 G C -1.665 173.326 174.900 0.152 0.000 1.375 272 G CA -0.819 44.336 45.100 0.091 0.000 0.885 272 G HN 0.356 nan 8.290 nan 0.000 0.599 273 E N 0.865 121.121 120.200 0.093 0.000 2.398 273 E HA 0.170 4.520 4.350 -0.000 0.000 0.263 273 E C -1.274 175.394 176.600 0.113 0.000 1.046 273 E CA -1.037 55.403 56.400 0.066 0.000 0.908 273 E CB 1.436 31.153 29.700 0.029 0.000 0.963 273 E HN 0.313 nan 8.360 nan 0.000 0.431 274 P HA -0.090 nan 4.420 nan 0.000 0.244 274 P C 0.106 177.399 177.300 -0.012 0.000 1.211 274 P CA 0.368 63.492 63.100 0.040 0.000 0.760 274 P CB 0.262 31.982 31.700 0.033 0.000 0.961 275 D N 0.601 121.003 120.400 0.003 0.000 2.390 275 D HA 0.027 4.667 4.640 -0.000 0.000 0.249 275 D C 1.222 177.510 176.300 -0.021 0.000 1.144 275 D CA -0.063 53.936 54.000 -0.000 0.000 0.880 275 D CB 0.834 41.647 40.800 0.021 0.000 1.182 275 D HN -0.137 nan 8.370 nan 0.000 0.451 276 M N 3.501 123.086 119.600 -0.025 0.000 2.659 276 M HA -0.025 4.455 4.480 -0.000 0.000 0.243 276 M C 1.527 177.816 176.300 -0.020 0.000 1.111 276 M CA 0.593 55.871 55.300 -0.036 0.000 1.070 276 M CB -0.386 32.193 32.600 -0.035 0.000 1.525 276 M HN 0.330 nan 8.290 nan 0.000 0.517 277 R N -1.069 119.431 120.500 0.001 0.000 2.236 277 R HA 0.001 4.341 4.340 -0.000 0.000 0.208 277 R C 2.042 178.363 176.300 0.035 0.000 1.036 277 R CA 1.023 57.131 56.100 0.014 0.000 1.001 277 R CB -0.211 30.111 30.300 0.037 0.000 0.896 277 R HN 0.260 nan 8.270 nan 0.000 0.464 278 T N 0.966 115.542 114.554 0.036 0.000 2.698 278 T HA -0.022 4.328 4.350 -0.000 0.000 0.260 278 T C -1.016 173.727 174.700 0.072 0.000 1.044 278 T CA 0.955 63.093 62.100 0.063 0.000 1.149 278 T CB -0.728 68.174 68.868 0.056 0.000 0.864 278 T HN 0.114 nan 8.240 nan 0.000 0.419 279 P HA 0.010 nan 4.420 nan 0.000 0.215 279 P C 1.462 178.801 177.300 0.065 0.000 1.157 279 P CA 0.946 64.058 63.100 0.021 0.000 0.868 279 P CB -0.155 31.521 31.700 -0.040 0.000 0.788 280 I N -0.586 119.994 120.570 0.017 0.000 2.142 280 I HA -0.272 3.898 4.170 -0.000 0.000 0.240 280 I C 2.339 178.452 176.117 -0.007 0.000 1.078 280 I CA 1.649 62.939 61.300 -0.016 0.000 1.343 280 I CB -0.913 37.056 38.000 -0.051 0.000 1.046 280 I HN -0.089 nan 8.210 nan 0.000 0.405 281 A N 0.018 122.856 122.820 0.029 0.000 1.940 281 A HA -0.296 4.024 4.320 -0.000 0.000 0.219 281 A C 2.336 179.988 177.584 0.114 0.000 1.176 281 A CA 1.910 53.980 52.037 0.056 0.000 0.631 281 A CB -1.092 17.969 19.000 0.101 0.000 0.814 281 A HN 0.584 nan 8.150 nan 0.000 0.446 282 H N 0.785 119.892 119.070 0.062 0.000 2.293 282 H HA -0.141 4.415 4.556 -0.000 0.000 0.300 282 H C 2.242 177.640 175.328 0.117 0.000 1.082 282 H CA 2.610 58.723 56.048 0.109 0.000 1.308 282 H CB -0.463 29.362 29.762 0.105 0.000 1.375 282 H HN 0.545 nan 8.280 nan 0.000 0.495 283 T N -1.308 113.263 114.554 0.029 0.000 2.833 283 T HA -0.108 4.242 4.350 -0.000 0.000 0.269 283 T C 2.313 176.991 174.700 -0.036 0.000 1.054 283 T CA 1.481 63.524 62.100 -0.094 0.000 1.135 283 T CB -0.405 68.410 68.868 -0.087 0.000 0.869 283 T HN 0.266 nan 8.240 nan 0.000 0.466 284 M N 0.886 120.474 119.600 -0.019 0.000 2.236 284 M HA 0.255 4.735 4.480 -0.000 0.000 0.266 284 M C 2.700 179.143 176.300 0.239 0.000 1.070 284 M CA 1.449 56.755 55.300 0.010 0.000 1.137 284 M CB -0.172 32.252 32.600 -0.293 0.000 1.378 284 M HN 0.459 nan 8.290 nan 0.000 0.426 285 A N -1.154 121.786 122.820 0.200 0.000 2.195 285 A HA -0.010 4.310 4.320 -0.000 0.000 0.210 285 A C 0.326 177.962 177.584 0.087 0.000 1.165 285 A CA -0.475 51.665 52.037 0.173 0.000 0.806 285 A CB -0.534 18.535 19.000 0.116 0.000 0.847 285 A HN 0.601 nan 8.150 nan 0.000 0.482 286 W N 2.558 123.776 121.300 -0.137 0.000 2.391 286 W HA 0.114 4.773 4.660 -0.000 0.000 0.339 286 W C -1.761 174.733 176.519 -0.040 0.000 1.252 286 W CA -0.269 56.981 57.345 -0.160 0.000 1.304 286 W CB 0.726 30.047 29.460 -0.231 0.000 1.179 286 W HN 0.129 nan 8.180 nan 0.000 0.567 287 P HA 0.039 nan 4.420 nan 0.000 0.243 287 P C -0.736 176.357 177.300 -0.346 0.000 1.672 287 P CA 0.267 62.777 63.100 -0.983 0.000 1.000 287 P CB 0.112 31.080 31.700 -1.221 0.000 1.562 288 N N 0.366 118.960 118.700 -0.177 0.000 3.038 288 N HA 0.383 5.123 4.740 -0.000 0.000 0.307 288 N C -0.463 175.033 175.510 -0.024 0.000 1.441 288 N CA -0.493 52.504 53.050 -0.088 0.000 0.772 288 N CB 1.888 40.312 38.487 -0.105 0.000 1.651 288 N HN -0.188 nan 8.380 nan 0.000 0.593 289 R N -0.165 120.331 120.500 -0.006 0.000 2.902 289 R HA 0.715 5.055 4.340 -0.000 0.000 0.258 289 R C -0.986 175.321 176.300 0.012 0.000 1.071 289 R CA -0.819 55.306 56.100 0.041 0.000 1.024 289 R CB 1.080 31.428 30.300 0.080 0.000 1.184 289 R HN 0.321 nan 8.270 nan 0.000 0.492 290 V N 0.567 120.525 119.914 0.074 0.000 3.178 290 V HA 0.222 4.342 4.120 -0.000 0.000 0.302 290 V C -0.979 175.201 176.094 0.143 0.000 1.262 290 V CA -0.940 61.420 62.300 0.099 0.000 1.030 290 V CB 3.111 35.037 31.823 0.173 0.000 1.074 290 V HN 0.814 nan 8.190 nan 0.000 0.438 291 N N 1.158 119.956 118.700 0.164 0.000 2.530 291 N HA 0.245 4.984 4.740 -0.000 0.000 0.273 291 N C 0.658 176.291 175.510 0.204 0.000 1.173 291 N CA 0.743 53.886 53.050 0.154 0.000 0.967 291 N CB 1.538 40.100 38.487 0.125 0.000 1.109 291 N HN 0.693 nan 8.380 nan 0.000 0.453 292 S N 1.334 117.144 115.700 0.183 0.000 2.603 292 S HA 0.265 4.735 4.470 -0.000 0.000 0.232 292 S C 1.159 175.917 174.600 0.263 0.000 1.016 292 S CA 0.095 58.419 58.200 0.207 0.000 0.976 292 S CB -0.206 63.072 63.200 0.130 0.000 0.921 292 S HN 0.961 nan 8.310 nan 0.000 0.516 293 G N 0.896 109.815 108.800 0.198 0.000 2.160 293 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.251 293 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.251 293 G C -0.058 174.904 174.900 0.104 0.000 1.008 293 G CA 0.212 45.386 45.100 0.124 0.000 0.724 293 G HN 0.676 nan 8.290 nan 0.000 0.514 294 V N 1.037 121.005 119.914 0.090 0.000 2.532 294 V HA 0.509 4.629 4.120 -0.000 0.000 0.295 294 V C 0.963 177.089 176.094 0.053 0.000 1.041 294 V CA -0.421 61.920 62.300 0.069 0.000 0.926 294 V CB 1.781 33.645 31.823 0.068 0.000 0.992 294 V HN 0.582 nan 8.190 nan 0.000 0.457 295 K N 4.132 124.556 120.400 0.040 0.000 2.295 295 K HA 0.428 4.747 4.320 -0.000 0.000 0.270 295 K C -2.686 173.933 176.600 0.032 0.000 1.011 295 K CA -1.341 54.965 56.287 0.031 0.000 0.953 295 K CB -0.063 32.449 32.500 0.020 0.000 0.956 295 K HN 0.301 nan 8.250 nan 0.000 0.477 296 P HA -0.006 nan 4.420 nan 0.000 0.271 296 P C -0.501 176.807 177.300 0.014 0.000 1.216 296 P CA -0.405 62.722 63.100 0.044 0.000 0.776 296 P CB 0.511 32.246 31.700 0.058 0.000 0.881 297 L N 3.184 124.399 121.223 -0.013 0.000 2.455 297 L HA 0.072 4.412 4.340 -0.000 0.000 0.272 297 L C 0.302 177.086 176.870 -0.145 0.000 1.174 297 L CA 0.226 54.986 54.840 -0.134 0.000 0.869 297 L CB 0.218 42.117 42.059 -0.266 0.000 1.130 297 L HN 0.347 nan 8.230 nan 0.000 0.474 298 D N 4.353 124.666 120.400 -0.144 0.000 2.359 298 D HA 0.094 4.734 4.640 -0.000 0.000 0.230 298 D C 0.526 176.755 176.300 -0.119 0.000 1.118 298 D CA -0.176 53.792 54.000 -0.053 0.000 0.844 298 D CB 0.853 41.642 40.800 -0.018 0.000 1.059 298 D HN 0.363 nan 8.370 nan 0.000 0.493 299 F N 1.407 121.364 119.950 0.013 0.000 2.661 299 F HA -0.031 4.496 4.527 -0.000 0.000 0.298 299 F C 2.387 178.192 175.800 0.008 0.000 1.137 299 F CA 0.121 58.127 58.000 0.011 0.000 1.454 299 F CB 0.164 39.171 39.000 0.013 0.000 1.103 299 F HN 0.456 nan 8.300 nan 0.000 0.577 300 C N -0.550 118.836 119.300 0.144 0.000 2.485 300 C HA -0.011 4.449 4.460 -0.000 0.000 0.278 300 C C 1.583 176.599 174.990 0.043 0.000 1.356 300 C CA 0.404 59.475 59.018 0.088 0.000 1.747 300 C CB -0.695 27.086 27.740 0.069 0.000 2.001 300 C HN 0.090 nan 8.230 nan 0.000 0.501 301 K N 0.974 121.384 120.400 0.016 0.000 3.101 301 K HA 0.457 4.777 4.320 -0.000 0.000 0.229 301 K C -0.470 176.113 176.600 -0.029 0.000 1.232 301 K CA 0.369 56.652 56.287 -0.006 0.000 1.210 301 K CB -0.257 32.236 32.500 -0.013 0.000 1.284 301 K HN 0.411 nan 8.250 nan 0.000 0.448 302 L N -0.145 121.066 121.223 -0.021 0.000 2.303 302 L HA 0.516 4.856 4.340 -0.000 0.000 0.266 302 L C 0.226 177.085 176.870 -0.020 0.000 1.011 302 L CA -1.018 53.798 54.840 -0.040 0.000 0.818 302 L CB 2.023 44.053 42.059 -0.049 0.000 1.326 302 L HN 0.156 nan 8.230 nan 0.000 0.435 303 S N 0.280 115.959 115.700 -0.035 0.000 2.690 303 S HA 0.726 5.196 4.470 -0.000 0.000 0.291 303 S C -0.084 174.503 174.600 -0.021 0.000 1.138 303 S CA -0.818 57.363 58.200 -0.031 0.000 1.013 303 S CB 1.667 64.835 63.200 -0.053 0.000 1.053 303 S HN 0.710 nan 8.310 nan 0.000 0.539 304 A N 1.448 124.258 122.820 -0.016 0.000 2.565 304 A HA 0.350 4.670 4.320 -0.000 0.000 0.237 304 A C 0.173 177.740 177.584 -0.030 0.000 1.053 304 A CA -0.261 51.773 52.037 -0.005 0.000 0.755 304 A CB -0.642 18.355 19.000 -0.005 0.000 0.980 304 A HN 0.798 nan 8.150 nan 0.000 0.506 305 L N 2.973 124.193 121.223 -0.006 0.000 2.281 305 L HA 0.350 4.690 4.340 -0.000 0.000 0.285 305 L C 0.337 177.085 176.870 -0.204 0.000 1.074 305 L CA -0.073 54.729 54.840 -0.063 0.000 0.817 305 L CB 0.825 42.908 42.059 0.040 0.000 1.168 305 L HN 0.712 nan 8.230 nan 0.000 0.434 306 T N 2.754 117.078 114.554 -0.383 0.000 2.908 306 T HA 0.738 5.088 4.350 -0.000 0.000 0.290 306 T C -0.789 173.506 174.700 -0.675 0.000 1.034 306 T CA -0.344 61.551 62.100 -0.342 0.000 1.010 306 T CB 1.446 70.225 68.868 -0.148 0.000 1.068 306 T HN 0.154 nan 8.240 nan 0.000 0.481 307 F N 0.509 120.507 119.950 0.080 0.000 2.613 307 F HA 0.789 5.316 4.527 -0.000 0.000 0.310 307 F C -0.068 175.757 175.800 0.041 0.000 1.085 307 F CA -0.951 57.085 58.000 0.061 0.000 0.945 307 F CB 2.056 41.062 39.000 0.010 0.000 1.298 307 F HN 0.747 nan 8.300 nan 0.000 0.455 308 A N 1.010 123.963 122.820 0.222 0.000 2.577 308 A HA 0.796 5.116 4.320 -0.000 0.000 0.297 308 A C -1.464 176.185 177.584 0.108 0.000 1.060 308 A CA -0.539 51.578 52.037 0.134 0.000 0.697 308 A CB 0.784 19.836 19.000 0.086 0.000 1.281 308 A HN 1.293 nan 8.150 nan 0.000 0.402 309 A N 3.081 125.960 122.820 0.098 0.000 2.425 309 A HA 0.694 5.014 4.320 -0.000 0.000 0.249 309 A C -1.900 175.715 177.584 0.051 0.000 1.084 309 A CA -1.000 51.096 52.037 0.098 0.000 0.781 309 A CB -0.476 18.605 19.000 0.135 0.000 1.019 309 A HN 0.645 nan 8.150 nan 0.000 0.490 310 P HA 0.130 nan 4.420 nan 0.000 0.274 310 P C -1.003 176.201 177.300 -0.160 0.000 1.231 310 P CA -0.184 62.795 63.100 -0.202 0.000 0.790 310 P CB 0.711 32.129 31.700 -0.471 0.000 0.951 311 D N 1.120 121.517 120.400 -0.004 0.000 2.479 311 D HA 0.092 4.732 4.640 -0.000 0.000 0.218 311 D C 0.411 176.771 176.300 0.101 0.000 1.131 311 D CA -0.525 53.540 54.000 0.108 0.000 0.916 311 D CB -0.372 40.504 40.800 0.127 0.000 1.022 311 D HN 0.155 nan 8.370 nan 0.000 0.515 312 Y N 1.206 121.567 120.300 0.101 0.000 2.736 312 Y HA -0.085 4.465 4.550 -0.000 0.000 0.298 312 Y C 1.723 177.647 175.900 0.039 0.000 1.156 312 Y CA 0.495 58.640 58.100 0.075 0.000 1.384 312 Y CB -0.001 38.473 38.460 0.023 0.000 0.976 312 Y HN 0.394 nan 8.280 nan 0.000 0.556 313 D N -0.497 119.983 120.400 0.134 0.000 2.216 313 D HA -0.010 4.630 4.640 -0.000 0.000 0.208 313 D C 1.917 178.179 176.300 -0.065 0.000 0.960 313 D CA 0.610 54.634 54.000 0.039 0.000 0.861 313 D CB -0.039 40.778 40.800 0.029 0.000 0.985 313 D HN 0.370 nan 8.370 nan 0.000 0.493 314 R N -0.241 120.155 120.500 -0.173 0.000 2.193 314 R HA -0.010 4.330 4.340 -0.000 0.000 0.213 314 R C 0.262 176.146 176.300 -0.693 0.000 1.055 314 R CA 0.568 56.382 56.100 -0.477 0.000 0.995 314 R CB 0.199 30.059 30.300 -0.733 0.000 0.893 314 R HN 0.227 nan 8.270 nan 0.000 0.459 315 Y N -0.635 119.654 120.300 -0.018 0.000 2.748 315 Y HA 0.292 4.842 4.550 -0.000 0.000 0.359 315 Y C -1.950 173.925 175.900 -0.042 0.000 1.030 315 Y CA -2.497 55.579 58.100 -0.041 0.000 1.169 315 Y CB 1.308 39.723 38.460 -0.075 0.000 1.127 315 Y HN -0.089 nan 8.280 nan 0.000 0.644 316 P HA -0.192 nan 4.420 nan 0.000 0.216 316 P C 1.272 178.586 177.300 0.022 0.000 1.150 316 P CA 1.582 64.697 63.100 0.024 0.000 0.843 316 P CB 0.316 32.000 31.700 -0.026 0.000 0.787 317 C N -1.079 118.222 119.300 0.002 0.000 2.403 317 C HA -0.147 4.313 4.460 -0.000 0.000 0.277 317 C C 2.644 177.635 174.990 0.002 0.000 1.248 317 C CA 0.610 59.620 59.018 -0.012 0.000 1.762 317 C CB -1.881 25.836 27.740 -0.038 0.000 2.014 317 C HN 0.256 nan 8.230 nan 0.000 0.486 318 L N 0.813 122.042 121.223 0.011 0.000 2.046 318 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 318 L C 2.668 179.533 176.870 -0.008 0.000 1.077 318 L CA 1.822 56.648 54.840 -0.022 0.000 0.747 318 L CB -0.585 41.431 42.059 -0.072 0.000 0.896 318 L HN 0.414 nan 8.230 nan 0.000 0.432 319 K N -0.423 120.020 120.400 0.071 0.000 2.155 319 K HA -0.205 4.115 4.320 -0.000 0.000 0.203 319 K C 2.089 178.693 176.600 0.007 0.000 1.052 319 K CA 0.927 57.260 56.287 0.077 0.000 0.948 319 K CB 0.046 32.627 32.500 0.135 0.000 0.728 319 K HN 0.203 nan 8.250 nan 0.000 0.448 320 L N 1.030 122.259 121.223 0.010 0.000 2.056 320 L HA -0.009 4.331 4.340 -0.000 0.000 0.207 320 L C 2.185 179.065 176.870 0.017 0.000 1.078 320 L CA 1.882 56.727 54.840 0.007 0.000 0.749 320 L CB -0.638 41.421 42.059 -0.001 0.000 0.901 320 L HN 0.201 nan 8.230 nan 0.000 0.433 321 A N -0.792 122.036 122.820 0.013 0.000 1.898 321 A HA -0.223 4.097 4.320 -0.000 0.000 0.216 321 A C 2.264 179.891 177.584 0.072 0.000 1.181 321 A CA 2.025 54.094 52.037 0.054 0.000 0.620 321 A CB -0.536 18.498 19.000 0.057 0.000 0.819 321 A HN 0.495 nan 8.150 nan 0.000 0.442 322 M N -0.723 118.822 119.600 -0.091 0.000 2.213 322 M HA -0.173 4.307 4.480 -0.000 0.000 0.263 322 M C 1.925 178.259 176.300 0.056 0.000 1.062 322 M CA 1.584 56.759 55.300 -0.207 0.000 1.105 322 M CB -0.424 31.842 32.600 -0.557 0.000 1.385 322 M HN 0.493 nan 8.290 nan 0.000 0.417 323 E N 0.310 120.532 120.200 0.037 0.000 2.112 323 E HA -0.076 4.274 4.350 -0.000 0.000 0.190 323 E C 2.134 178.789 176.600 0.093 0.000 0.979 323 E CA 0.995 57.430 56.400 0.059 0.000 0.814 323 E CB -0.077 29.637 29.700 0.023 0.000 0.762 323 E HN 0.499 nan 8.360 nan 0.000 0.460 324 A N 1.033 123.915 122.820 0.102 0.000 1.969 324 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 324 A C 1.914 179.564 177.584 0.110 0.000 1.169 324 A CA 0.738 52.829 52.037 0.090 0.000 0.635 324 A CB -0.693 18.358 19.000 0.085 0.000 0.810 324 A HN 0.316 nan 8.150 nan 0.000 0.445 325 F N 0.843 120.835 119.950 0.071 0.000 2.154 325 F HA -0.202 4.325 4.527 0.000 0.000 0.301 325 F C 2.081 177.890 175.800 0.015 0.000 1.087 325 F CA 2.156 60.190 58.000 0.057 0.000 1.274 325 F CB -0.007 39.045 39.000 0.087 0.000 1.009 325 F HN 0.275 nan 8.300 nan 0.000 0.485 326 E N -0.113 120.190 120.200 0.171 0.000 2.208 326 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 326 E C 1.805 178.395 176.600 -0.016 0.000 0.988 326 E CA 0.817 57.267 56.400 0.083 0.000 0.828 326 E CB -0.207 29.559 29.700 0.110 0.000 0.763 326 E HN 0.422 nan 8.360 nan 0.000 0.478 327 Q N -0.391 119.399 119.800 -0.017 0.000 2.403 327 Q HA 0.230 4.570 4.340 -0.000 0.000 0.203 327 Q C 0.719 176.688 176.000 -0.052 0.000 0.932 327 Q CA 0.642 56.431 55.803 -0.023 0.000 0.945 327 Q CB 0.523 29.260 28.738 -0.002 0.000 1.045 327 Q HN 0.224 nan 8.270 nan 0.000 0.511 328 G N 0.989 109.717 108.800 -0.120 0.000 2.710 328 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.668 328 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.668 328 G C 0.175 175.039 174.900 -0.059 0.000 1.320 328 G CA -0.457 44.577 45.100 -0.109 0.000 0.860 328 G HN 0.062 nan 8.290 nan 0.000 0.538 329 Q N -0.617 119.181 119.800 -0.004 0.000 2.437 329 Q HA 0.062 4.402 4.340 -0.000 0.000 0.210 329 Q C 2.842 178.840 176.000 -0.003 0.000 0.972 329 Q CA 2.048 57.861 55.803 0.016 0.000 0.903 329 Q CB -0.477 28.258 28.738 -0.004 0.000 0.967 329 Q HN 1.078 nan 8.270 nan 0.000 0.486 330 A N 0.810 123.625 122.820 -0.009 0.000 1.897 330 A HA 0.049 4.369 4.320 -0.000 0.000 0.215 330 A C 2.308 179.891 177.584 -0.001 0.000 1.181 330 A CA 1.447 53.479 52.037 -0.008 0.000 0.620 330 A CB -0.525 18.470 19.000 -0.009 0.000 0.821 330 A HN 0.336 nan 8.150 nan 0.000 0.443 331 A N 0.001 122.821 122.820 0.000 0.000 1.877 331 A HA -0.115 4.205 4.320 -0.000 0.000 0.216 331 A C 2.484 180.083 177.584 0.025 0.000 1.186 331 A CA 2.689 54.732 52.037 0.010 0.000 0.620 331 A CB -1.474 17.531 19.000 0.009 0.000 0.822 331 A HN 0.737 nan 8.150 nan 0.000 0.443 332 T N -3.080 111.497 114.554 0.038 0.000 2.708 332 T HA -0.148 4.202 4.350 -0.000 0.000 0.266 332 T C 1.840 176.566 174.700 0.044 0.000 1.037 332 T CA 2.131 64.273 62.100 0.069 0.000 1.146 332 T CB -1.174 67.766 68.868 0.121 0.000 0.865 332 T HN 0.314 nan 8.240 nan 0.000 0.435 333 T N 2.227 116.794 114.554 0.021 0.000 2.684 333 T HA 0.045 4.395 4.350 -0.000 0.000 0.267 333 T C 2.474 177.177 174.700 0.004 0.000 1.036 333 T CA 1.439 63.540 62.100 0.002 0.000 1.148 333 T CB -0.919 67.940 68.868 -0.015 0.000 0.863 333 T HN 0.618 nan 8.240 nan 0.000 0.436 334 A N 1.515 124.338 122.820 0.005 0.000 1.865 334 A HA -0.016 4.304 4.320 -0.000 0.000 0.217 334 A C 2.312 179.900 177.584 0.006 0.000 1.191 334 A CA 1.247 53.286 52.037 0.003 0.000 0.623 334 A CB -1.010 17.991 19.000 0.002 0.000 0.826 334 A HN 0.467 nan 8.150 nan 0.000 0.444 335 L N -0.146 121.085 121.223 0.014 0.000 2.043 335 L HA -0.267 4.073 4.340 -0.000 0.000 0.212 335 L C 2.400 179.277 176.870 0.011 0.000 1.075 335 L CA 2.653 57.502 54.840 0.014 0.000 0.752 335 L CB -0.610 41.468 42.059 0.030 0.000 0.891 335 L HN 0.630 nan 8.230 nan 0.000 0.432 336 N N -0.047 118.663 118.700 0.017 0.000 2.084 336 N HA -0.162 4.578 4.740 -0.000 0.000 0.190 336 N C 1.810 177.322 175.510 0.004 0.000 1.030 336 N CA 1.915 54.973 53.050 0.013 0.000 0.849 336 N CB -0.167 38.330 38.487 0.016 0.000 1.012 336 N HN 0.382 nan 8.380 nan 0.000 0.423 337 A N 0.447 123.268 122.820 0.001 0.000 1.865 337 A HA -0.010 4.310 4.320 -0.000 0.000 0.217 337 A C 2.391 179.974 177.584 -0.002 0.000 1.191 337 A CA 2.168 54.204 52.037 -0.001 0.000 0.623 337 A CB -1.480 17.519 19.000 -0.003 0.000 0.826 337 A HN 0.484 nan 8.150 nan 0.000 0.444 338 A N 0.049 122.867 122.820 -0.003 0.000 1.940 338 A HA -0.240 4.080 4.320 -0.000 0.000 0.219 338 A C 1.951 179.528 177.584 -0.011 0.000 1.176 338 A CA 2.226 54.259 52.037 -0.007 0.000 0.631 338 A CB -0.827 18.167 19.000 -0.010 0.000 0.814 338 A HN 0.673 nan 8.150 nan 0.000 0.446 339 N N -0.171 118.521 118.700 -0.013 0.000 2.120 339 N HA -0.171 4.569 4.740 -0.000 0.000 0.188 339 N C 1.670 177.173 175.510 -0.011 0.000 1.024 339 N CA 1.699 54.736 53.050 -0.021 0.000 0.852 339 N CB -0.188 38.286 38.487 -0.021 0.000 1.003 339 N HN 0.490 nan 8.380 nan 0.000 0.424 340 E N 0.127 120.325 120.200 -0.003 0.000 2.033 340 E HA -0.206 4.144 4.350 -0.000 0.000 0.199 340 E C 2.034 178.639 176.600 0.010 0.000 1.011 340 E CA 1.179 57.581 56.400 0.004 0.000 0.815 340 E CB -0.418 29.285 29.700 0.004 0.000 0.755 340 E HN 0.442 nan 8.360 nan 0.000 0.451 341 I N 1.367 121.941 120.570 0.007 0.000 2.179 341 I HA -0.242 3.928 4.170 -0.000 0.000 0.242 341 I C 2.751 178.879 176.117 0.018 0.000 1.088 341 I CA 1.878 63.185 61.300 0.012 0.000 1.357 341 I CB -0.795 37.209 38.000 0.007 0.000 1.051 341 I HN 0.206 nan 8.210 nan 0.000 0.409 342 T N -2.482 112.077 114.554 0.008 0.000 2.821 342 T HA -0.086 4.264 4.350 -0.000 0.000 0.267 342 T C 1.908 176.634 174.700 0.043 0.000 1.046 342 T CA 1.270 63.377 62.100 0.011 0.000 1.139 342 T CB -0.970 67.882 68.868 -0.026 0.000 0.871 342 T HN 0.129 nan 8.240 nan 0.000 0.454 343 V N 2.141 122.075 119.914 0.034 0.000 2.427 343 V HA -0.013 4.107 4.120 -0.000 0.000 0.248 343 V C 3.253 179.430 176.094 0.138 0.000 1.051 343 V CA 1.448 63.799 62.300 0.086 0.000 1.048 343 V CB -1.409 30.438 31.823 0.040 0.000 0.666 343 V HN 0.673 nan 8.190 nan 0.000 0.456 344 A N 0.204 123.069 122.820 0.075 0.000 1.902 344 A HA -0.117 4.202 4.320 -0.000 0.000 0.217 344 A C 2.459 180.080 177.584 0.062 0.000 1.181 344 A CA 2.034 54.106 52.037 0.058 0.000 0.623 344 A CB -0.813 18.207 19.000 0.035 0.000 0.818 344 A HN 0.560 nan 8.150 nan 0.000 0.443 345 A N -0.928 121.934 122.820 0.071 0.000 1.917 345 A HA -0.131 4.189 4.320 -0.000 0.000 0.219 345 A C 2.070 179.712 177.584 0.097 0.000 1.182 345 A CA 1.825 53.902 52.037 0.068 0.000 0.633 345 A CB -0.774 18.263 19.000 0.063 0.000 0.819 345 A HN 0.832 nan 8.150 nan 0.000 0.448 346 F N 0.498 120.451 119.950 0.004 0.000 2.146 346 F HA -0.069 4.458 4.527 -0.000 0.000 0.298 346 F C 1.817 177.638 175.800 0.034 0.000 1.096 346 F CA 1.511 59.525 58.000 0.023 0.000 1.275 346 F CB -0.270 38.747 39.000 0.029 0.000 1.008 346 F HN 0.131 nan 8.300 nan 0.000 0.480 347 L N 0.169 121.300 121.223 -0.154 0.000 2.093 347 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 347 L C 2.169 178.926 176.870 -0.189 0.000 1.085 347 L CA 1.025 55.719 54.840 -0.244 0.000 0.755 347 L CB -1.047 40.990 42.059 -0.038 0.000 0.904 347 L HN 0.239 nan 8.230 nan 0.000 0.435 348 A N -0.659 122.103 122.820 -0.096 0.000 2.503 348 A HA 0.073 4.393 4.320 -0.000 0.000 0.263 348 A C 0.871 178.412 177.584 -0.071 0.000 1.360 348 A CA -0.311 51.689 52.037 -0.060 0.000 0.969 348 A CB -0.498 18.492 19.000 -0.017 0.000 1.000 348 A HN 0.480 nan 8.150 nan 0.000 0.530 349 Q N -0.643 119.071 119.800 -0.143 0.000 2.299 349 Q HA -0.321 4.019 4.340 -0.000 0.000 0.291 349 Q C 0.757 176.739 176.000 -0.031 0.000 1.133 349 Q CA 1.341 57.075 55.803 -0.116 0.000 0.941 349 Q CB -1.234 27.442 28.738 -0.104 0.000 1.296 349 Q HN 0.886 nan 8.270 nan 0.000 0.531 350 Q N -0.332 119.465 119.800 -0.005 0.000 2.389 350 Q HA 0.115 4.455 4.340 -0.000 0.000 0.204 350 Q C 1.280 177.304 176.000 0.041 0.000 0.944 350 Q CA 0.972 56.785 55.803 0.017 0.000 0.908 350 Q CB 0.224 28.973 28.738 0.019 0.000 1.002 350 Q HN 0.656 nan 8.270 nan 0.000 0.493 351 I N -3.862 116.754 120.570 0.076 0.000 3.279 351 I HA 0.518 4.688 4.170 -0.000 0.000 0.315 351 I C -0.880 175.360 176.117 0.205 0.000 1.187 351 I CA -1.569 59.797 61.300 0.109 0.000 0.953 351 I CB 2.177 40.235 38.000 0.097 0.000 1.279 351 I HN -0.272 nan 8.210 nan 0.000 0.465 352 R N 0.628 121.249 120.500 0.201 0.000 2.573 352 R HA 0.342 4.682 4.340 -0.000 0.000 0.272 352 R C 0.383 176.859 176.300 0.292 0.000 1.009 352 R CA -0.550 55.730 56.100 0.301 0.000 1.059 352 R CB 1.115 31.522 30.300 0.178 0.000 1.112 352 R HN 0.722 nan 8.270 nan 0.000 0.517 353 F N 1.636 121.660 119.950 0.123 0.000 2.063 353 F HA -0.281 4.246 4.527 0.000 0.000 0.298 353 F C 2.141 177.768 175.800 -0.289 0.000 1.109 353 F CA 2.594 60.286 58.000 -0.514 0.000 1.212 353 F CB -0.457 38.279 39.000 -0.441 0.000 0.973 353 F HN 0.641 nan 8.300 nan 0.000 0.480 354 T N -0.535 113.962 114.554 -0.096 0.000 2.929 354 T HA -0.168 4.182 4.350 -0.000 0.000 0.271 354 T C 1.471 176.060 174.700 -0.185 0.000 1.085 354 T CA 1.647 63.650 62.100 -0.162 0.000 1.125 354 T CB -0.509 68.357 68.868 -0.003 0.000 0.874 354 T HN 0.355 nan 8.240 nan 0.000 0.494 355 D N 0.473 120.796 120.400 -0.130 0.000 2.317 355 D HA 0.073 4.712 4.640 -0.000 0.000 0.211 355 D C 1.953 178.171 176.300 -0.138 0.000 0.966 355 D CA 0.355 54.300 54.000 -0.091 0.000 0.876 355 D CB -0.018 40.770 40.800 -0.020 0.000 0.927 355 D HN 0.484 nan 8.370 nan 0.000 0.519 356 I N 1.673 122.094 120.570 -0.250 0.000 2.076 356 I HA -0.298 3.872 4.170 -0.000 0.000 0.237 356 I C 2.644 178.638 176.117 -0.204 0.000 1.059 356 I CA 1.352 62.500 61.300 -0.253 0.000 1.317 356 I CB -0.375 37.366 38.000 -0.431 0.000 1.037 356 I HN -0.066 nan 8.210 nan 0.000 0.398 357 A N 0.668 123.338 122.820 -0.250 0.000 1.908 357 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 357 A C 2.523 180.043 177.584 -0.107 0.000 1.181 357 A CA 2.053 53.992 52.037 -0.165 0.000 0.627 357 A CB -0.924 17.974 19.000 -0.170 0.000 0.818 357 A HN 0.483 nan 8.150 nan 0.000 0.445 358 A N -0.040 122.717 122.820 -0.104 0.000 1.845 358 A HA -0.073 4.247 4.320 -0.000 0.000 0.215 358 A C 2.183 179.736 177.584 -0.052 0.000 1.195 358 A CA 1.563 53.561 52.037 -0.066 0.000 0.616 358 A CB -0.781 18.184 19.000 -0.058 0.000 0.832 358 A HN 0.474 nan 8.150 nan 0.000 0.443 359 L N -0.336 120.854 121.223 -0.055 0.000 2.012 359 L HA -0.252 4.088 4.340 -0.000 0.000 0.210 359 L C 2.412 179.260 176.870 -0.037 0.000 1.073 359 L CA 1.493 56.310 54.840 -0.038 0.000 0.748 359 L CB -0.899 41.139 42.059 -0.034 0.000 0.891 359 L HN 0.381 nan 8.230 nan 0.000 0.431 360 N N 0.296 118.966 118.700 -0.050 0.000 2.061 360 N HA -0.221 4.519 4.740 -0.000 0.000 0.193 360 N C 1.871 177.364 175.510 -0.028 0.000 1.030 360 N CA 1.271 54.297 53.050 -0.040 0.000 0.856 360 N CB -0.411 38.045 38.487 -0.052 0.000 1.023 360 N HN 0.294 nan 8.380 nan 0.000 0.424 361 L N 0.833 122.037 121.223 -0.032 0.000 1.994 361 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 361 L C 2.400 179.260 176.870 -0.017 0.000 1.071 361 L CA 1.662 56.488 54.840 -0.023 0.000 0.745 361 L CB -0.554 41.489 42.059 -0.026 0.000 0.892 361 L HN 0.280 nan 8.230 nan 0.000 0.431 362 S N -0.906 114.782 115.700 -0.019 0.000 2.374 362 S HA -0.189 4.281 4.470 -0.000 0.000 0.227 362 S C 1.825 176.419 174.600 -0.011 0.000 1.037 362 S CA 1.574 59.766 58.200 -0.014 0.000 1.024 362 S CB -1.096 62.095 63.200 -0.014 0.000 0.861 362 S HN 0.292 nan 8.310 nan 0.000 0.456 363 V N 2.355 122.262 119.914 -0.012 0.000 2.295 363 V HA -0.135 3.985 4.120 -0.000 0.000 0.246 363 V C 2.654 178.744 176.094 -0.006 0.000 1.049 363 V CA 1.940 64.234 62.300 -0.009 0.000 1.024 363 V CB -0.964 30.854 31.823 -0.009 0.000 0.648 363 V HN 0.478 nan 8.190 nan 0.000 0.447 364 L N -0.283 120.937 121.223 -0.006 0.000 2.042 364 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 364 L C 2.659 179.527 176.870 -0.003 0.000 1.076 364 L CA 1.779 56.617 54.840 -0.003 0.000 0.749 364 L CB -0.639 41.420 42.059 -0.000 0.000 0.893 364 L HN 0.439 nan 8.230 nan 0.000 0.432 365 E N 0.165 120.362 120.200 -0.004 0.000 2.106 365 E HA -0.209 4.141 4.350 -0.000 0.000 0.192 365 E C 2.018 178.615 176.600 -0.004 0.000 0.984 365 E CA 0.958 57.356 56.400 -0.004 0.000 0.806 365 E CB 0.004 29.701 29.700 -0.005 0.000 0.750 365 E HN 0.449 nan 8.360 nan 0.000 0.458 366 K N -0.052 120.346 120.400 -0.004 0.000 2.439 366 K HA 0.031 4.351 4.320 -0.000 0.000 0.197 366 K C 0.734 177.332 176.600 -0.003 0.000 1.041 366 K CA 0.452 56.737 56.287 -0.004 0.000 0.970 366 K CB 0.120 32.617 32.500 -0.004 0.000 0.773 366 K HN 0.111 nan 8.250 nan 0.000 0.479 367 M N 0.361 119.959 119.600 -0.003 0.000 2.423 367 M HA 0.121 4.601 4.480 -0.000 0.000 0.335 367 M C -0.796 175.502 176.300 -0.003 0.000 1.177 367 M CA -0.420 54.878 55.300 -0.003 0.000 1.038 367 M CB 1.576 34.175 32.600 -0.003 0.000 1.641 367 M HN -0.195 nan 8.290 nan 0.000 0.455 368 D N 2.948 123.346 120.400 -0.003 0.000 2.714 368 D HA 0.399 5.039 4.640 -0.000 0.000 0.264 368 D C -1.351 174.946 176.300 -0.004 0.000 1.231 368 D CA -0.030 53.968 54.000 -0.003 0.000 0.802 368 D CB 0.627 41.425 40.800 -0.003 0.000 1.319 368 D HN 0.459 nan 8.370 nan 0.000 0.528 369 M N 1.544 121.142 119.600 -0.004 0.000 2.598 369 M HA 0.517 4.997 4.480 -0.000 0.000 0.317 369 M C 0.623 176.920 176.300 -0.006 0.000 1.201 369 M CA -1.087 54.210 55.300 -0.005 0.000 0.971 369 M CB 1.767 34.364 32.600 -0.006 0.000 1.657 369 M HN 0.085 nan 8.290 nan 0.000 0.470 370 R N 0.872 121.368 120.500 -0.006 0.000 2.583 370 R HA 0.322 4.662 4.340 -0.000 0.000 0.268 370 R C -0.587 175.708 176.300 -0.008 0.000 1.101 370 R CA -0.384 55.712 56.100 -0.007 0.000 1.180 370 R CB 0.080 30.376 30.300 -0.006 0.000 1.128 370 R HN 0.513 nan 8.270 nan 0.000 0.568 371 E N 1.779 121.974 120.200 -0.008 0.000 2.351 371 E HA 0.173 4.523 4.350 -0.000 0.000 0.266 371 E C -1.957 174.634 176.600 -0.014 0.000 1.031 371 E CA -1.689 54.705 56.400 -0.009 0.000 0.911 371 E CB 0.264 29.962 29.700 -0.004 0.000 0.986 371 E HN 0.340 nan 8.360 nan 0.000 0.446 372 P HA -0.031 nan 4.420 nan 0.000 0.264 372 P C 0.498 177.782 177.300 -0.027 0.000 1.193 372 P CA 0.217 63.302 63.100 -0.025 0.000 0.763 372 P CB 0.619 32.297 31.700 -0.036 0.000 0.810 373 Q N 1.319 121.107 119.800 -0.021 0.000 2.297 373 Q HA 0.076 4.416 4.340 -0.000 0.000 0.203 373 Q C 0.880 176.869 176.000 -0.019 0.000 0.931 373 Q CA 0.878 56.670 55.803 -0.019 0.000 0.885 373 Q CB -0.095 28.635 28.738 -0.014 0.000 0.991 373 Q HN 0.643 nan 8.270 nan 0.000 0.498 374 C N -3.838 115.452 119.300 -0.017 0.000 3.323 374 C HA 0.527 4.987 4.460 -0.000 0.000 0.324 374 C C 1.846 176.833 174.990 -0.006 0.000 1.428 374 C CA -0.891 58.121 59.018 -0.009 0.000 1.368 374 C CB 0.568 28.303 27.740 -0.009 0.000 1.731 374 C HN 0.008 nan 8.230 nan 0.000 0.455 375 V N 1.202 121.123 119.914 0.011 0.000 2.660 375 V HA -0.195 3.925 4.120 -0.000 0.000 0.257 375 V C 2.149 178.243 176.094 -0.001 0.000 1.088 375 V CA 2.638 64.948 62.300 0.016 0.000 1.106 375 V CB -0.745 31.103 31.823 0.042 0.000 0.686 375 V HN 1.004 nan 8.190 nan 0.000 0.481 376 D N -0.283 120.114 120.400 -0.004 0.000 2.213 376 D HA -0.116 4.524 4.640 -0.000 0.000 0.205 376 D C 1.640 177.934 176.300 -0.011 0.000 0.961 376 D CA 0.879 54.875 54.000 -0.007 0.000 0.853 376 D CB 0.162 40.958 40.800 -0.007 0.000 0.967 376 D HN 0.449 nan 8.370 nan 0.000 0.496 377 D N 0.205 120.597 120.400 -0.013 0.000 2.149 377 D HA -0.089 4.551 4.640 -0.000 0.000 0.201 377 D C 2.341 178.630 176.300 -0.019 0.000 0.972 377 D CA 0.326 54.317 54.000 -0.015 0.000 0.835 377 D CB -0.088 40.702 40.800 -0.016 0.000 0.966 377 D HN 0.117 nan 8.370 nan 0.000 0.476 378 V N 1.652 121.551 119.914 -0.025 0.000 2.255 378 V HA -0.242 3.878 4.120 -0.000 0.000 0.247 378 V C 2.698 178.776 176.094 -0.026 0.000 1.051 378 V CA 1.299 63.579 62.300 -0.034 0.000 1.018 378 V CB -0.586 31.206 31.823 -0.052 0.000 0.641 378 V HN 0.203 nan 8.190 nan 0.000 0.445 379 L N 0.009 121.219 121.223 -0.021 0.000 2.187 379 L HA -0.180 4.160 4.340 -0.000 0.000 0.213 379 L C 2.680 179.543 176.870 -0.012 0.000 1.100 379 L CA 1.752 56.583 54.840 -0.015 0.000 0.765 379 L CB -0.598 41.455 42.059 -0.011 0.000 0.904 379 L HN 0.440 nan 8.230 nan 0.000 0.437 380 S N -0.419 115.274 115.700 -0.012 0.000 2.357 380 S HA -0.117 4.353 4.470 -0.000 0.000 0.221 380 S C 1.957 176.552 174.600 -0.009 0.000 1.031 380 S CA 1.097 59.291 58.200 -0.009 0.000 0.982 380 S CB -0.052 63.143 63.200 -0.009 0.000 0.853 380 S HN 0.172 nan 8.310 nan 0.000 0.458 381 V N 2.608 122.515 119.914 -0.012 0.000 2.343 381 V HA -0.147 3.973 4.120 -0.000 0.000 0.247 381 V C 2.482 178.570 176.094 -0.009 0.000 1.051 381 V CA 2.161 64.455 62.300 -0.011 0.000 1.036 381 V CB -0.822 30.993 31.823 -0.013 0.000 0.654 381 V HN 0.615 nan 8.190 nan 0.000 0.451 382 D N 0.642 121.035 120.400 -0.012 0.000 2.120 382 D HA -0.240 4.400 4.640 -0.000 0.000 0.191 382 D C 2.184 178.480 176.300 -0.007 0.000 0.994 382 D CA 2.158 56.152 54.000 -0.010 0.000 0.838 382 D CB 0.043 40.835 40.800 -0.013 0.000 0.976 382 D HN 0.363 nan 8.370 nan 0.000 0.447 383 A N 1.071 123.887 122.820 -0.006 0.000 1.948 383 A HA -0.244 4.076 4.320 -0.000 0.000 0.220 383 A C 2.096 179.678 177.584 -0.003 0.000 1.177 383 A CA 1.844 53.879 52.037 -0.004 0.000 0.636 383 A CB -0.827 18.171 19.000 -0.004 0.000 0.815 383 A HN 0.391 nan 8.150 nan 0.000 0.449 384 N N 0.316 119.013 118.700 -0.004 0.000 2.166 384 N HA -0.116 4.624 4.740 -0.000 0.000 0.186 384 N C 1.824 177.332 175.510 -0.003 0.000 1.019 384 N CA 1.592 54.640 53.050 -0.004 0.000 0.856 384 N CB -0.279 38.205 38.487 -0.005 0.000 0.993 384 N HN 0.402 nan 8.380 nan 0.000 0.426 385 A N 1.030 123.848 122.820 -0.004 0.000 1.929 385 A HA 0.006 4.326 4.320 -0.000 0.000 0.216 385 A C 2.266 179.849 177.584 -0.002 0.000 1.176 385 A CA 0.628 52.663 52.037 -0.003 0.000 0.628 385 A CB -0.304 18.695 19.000 -0.003 0.000 0.816 385 A HN 0.284 nan 8.150 nan 0.000 0.444 386 R N -0.618 119.881 120.500 -0.002 0.000 2.120 386 R HA -0.137 4.203 4.340 -0.000 0.000 0.234 386 R C 2.134 178.434 176.300 0.001 0.000 1.123 386 R CA 1.441 57.540 56.100 -0.000 0.000 0.975 386 R CB -0.121 30.179 30.300 0.000 0.000 0.866 386 R HN 0.630 nan 8.270 nan 0.000 0.446 387 E N 0.544 120.744 120.200 -0.000 0.000 2.046 387 E HA -0.110 4.240 4.350 -0.000 0.000 0.190 387 E C 1.789 178.389 176.600 0.000 0.000 0.982 387 E CA 1.197 57.597 56.400 0.000 0.000 0.800 387 E CB -0.027 29.673 29.700 -0.000 0.000 0.756 387 E HN 0.024 nan 8.360 nan 0.000 0.449 388 V N 1.279 121.192 119.914 -0.001 0.000 2.261 388 V HA -0.261 3.858 4.120 -0.000 0.000 0.246 388 V C 2.477 178.570 176.094 -0.001 0.000 1.047 388 V CA 1.966 64.266 62.300 -0.002 0.000 1.015 388 V CB -1.235 30.587 31.823 -0.003 0.000 0.642 388 V HN 0.458 nan 8.190 nan 0.000 0.446 389 A N -0.456 122.363 122.820 -0.002 0.000 2.032 389 A HA -0.267 4.053 4.320 -0.000 0.000 0.221 389 A C 2.395 179.979 177.584 0.001 0.000 1.165 389 A CA 2.118 54.153 52.037 -0.002 0.000 0.645 389 A CB -0.512 18.486 19.000 -0.003 0.000 0.807 389 A HN 0.536 nan 8.150 nan 0.000 0.453 390 R N -0.666 119.836 120.500 0.002 0.000 2.066 390 R HA 0.014 4.354 4.340 -0.000 0.000 0.224 390 R C 2.015 178.317 176.300 0.004 0.000 1.122 390 R CA 1.294 57.396 56.100 0.004 0.000 0.974 390 R CB -0.178 30.125 30.300 0.005 0.000 0.871 390 R HN 0.467 nan 8.270 nan 0.000 0.435 391 K N 0.082 120.483 120.400 0.002 0.000 2.280 391 K HA -0.188 4.132 4.320 -0.000 0.000 0.202 391 K C 1.747 178.348 176.600 0.002 0.000 1.047 391 K CA 1.233 57.521 56.287 0.002 0.000 0.942 391 K CB 0.084 32.584 32.500 0.001 0.000 0.739 391 K HN 0.093 nan 8.250 nan 0.000 0.457 392 E N 0.644 120.845 120.200 0.001 0.000 2.075 392 E HA -0.069 4.281 4.350 -0.000 0.000 0.190 392 E C 1.743 178.345 176.600 0.003 0.000 0.969 392 E CA 0.314 56.714 56.400 0.000 0.000 0.815 392 E CB 0.042 29.740 29.700 -0.002 0.000 0.776 392 E HN 0.010 nan 8.360 nan 0.000 0.457 393 V N 1.439 121.356 119.914 0.005 0.000 2.720 393 V HA -0.232 3.888 4.120 -0.000 0.000 0.256 393 V C 1.982 178.082 176.094 0.011 0.000 1.082 393 V CA 2.161 64.467 62.300 0.010 0.000 1.101 393 V CB -0.451 31.380 31.823 0.013 0.000 0.693 393 V HN 0.542 nan 8.190 nan 0.000 0.479 394 M N 0.326 119.931 119.600 0.008 0.000 2.486 394 M HA 0.060 4.540 4.480 -0.000 0.000 0.264 394 M C 2.112 178.416 176.300 0.007 0.000 1.125 394 M CA 1.496 56.800 55.300 0.008 0.000 1.144 394 M CB -0.581 32.023 32.600 0.007 0.000 1.353 394 M HN 0.301 nan 8.290 nan 0.000 0.466 395 R N 0.531 121.034 120.500 0.005 0.000 2.280 395 R HA 0.049 4.389 4.340 -0.000 0.000 0.207 395 R C 1.580 177.884 176.300 0.006 0.000 1.043 395 R CA 0.881 56.984 56.100 0.005 0.000 1.006 395 R CB -0.377 29.925 30.300 0.003 0.000 0.885 395 R HN 0.400 nan 8.270 nan 0.000 0.467 396 L N 0.280 121.507 121.223 0.007 0.000 2.286 396 L HA 0.350 4.690 4.340 -0.000 0.000 0.203 396 L C 2.255 179.132 176.870 0.012 0.000 1.068 396 L CA 1.356 56.202 54.840 0.009 0.000 0.811 396 L CB -0.238 41.827 42.059 0.011 0.000 0.989 396 L HN 0.219 nan 8.230 nan 0.000 0.467 397 A N -1.031 121.797 122.820 0.013 0.000 2.234 397 A HA -0.023 4.297 4.320 -0.000 0.000 0.216 397 A C 1.471 179.061 177.584 0.011 0.000 1.167 397 A CA 0.978 53.023 52.037 0.014 0.000 0.698 397 A CB -0.778 18.230 19.000 0.013 0.000 0.779 397 A HN 0.462 nan 8.150 nan 0.000 0.475 398 S N 0.000 115.705 115.700 0.009 0.000 2.498 398 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 398 S CA 0.000 58.204 58.200 0.007 0.000 1.107 398 S CB 0.000 63.203 63.200 0.006 0.000 0.593 398 S HN 0.000 nan 8.310 nan 0.000 0.517