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 1cm7_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSKNYHIAVL PGDGIGPEVM TQALKVLDAV RNRFAMRITT SHYDVGGAAI DATA SEQUENCE DNHGQPLPPA TVEGCEQADA VLFGSVGGPK WEHLPPDQQP ERGALLPLRK DATA SEQUENCE HFKLFSNLRP AKLYQGLEAF CPLRADIAAN GFDILCVREL TGGIYFGQPK DATA SEQUENCE GREGSGQYEK AFDTEVYHRF EIERIARIAF ESARKRRHKV TSIDKANVLQ DATA SEQUENCE SSILWREIVN EIATEYPDVE LAHMYIDNAT MQLIKDPSQF DVLLCSNLFG DATA SEQUENCE DILSDECAMI TGSMGMLPSA SLNEQGFGLY EPAGGSAPDI AGKNIANPIA DATA SEQUENCE QILSLALLLR YSLDADDAAC AIERAINRAL EEGIRTGDLA RGAAAVSTDE DATA SEQUENCE MGDIIARYVA EGV 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 0.000 176.389 176.300 0.148 0.000 1.140 1 M CA 0.000 55.367 55.300 0.111 0.000 0.988 1 M CB 0.000 32.700 32.600 0.167 0.000 1.302 2 S N 0.580 116.407 115.700 0.212 0.000 2.757 2 S HA 0.928 5.398 4.470 -0.000 0.000 0.285 2 S C -1.228 173.445 174.600 0.122 0.000 1.196 2 S CA -0.260 58.043 58.200 0.171 0.000 0.856 2 S CB 1.795 65.090 63.200 0.158 0.000 1.212 2 S HN 0.642 nan 8.310 nan 0.000 0.516 3 K N 0.589 120.964 120.400 -0.042 0.000 2.164 3 K HA 0.816 5.136 4.320 -0.000 0.000 0.258 3 K C -0.122 176.215 176.600 -0.437 0.000 0.951 3 K CA -0.268 55.930 56.287 -0.147 0.000 0.844 3 K CB 0.367 32.822 32.500 -0.074 0.000 1.099 3 K HN 0.732 nan 8.250 nan 0.000 0.435 4 N N -1.555 116.847 118.700 -0.496 0.000 2.548 4 N HA -0.062 4.678 4.740 -0.000 0.000 0.142 4 N C -1.395 173.909 175.510 -0.344 0.000 1.616 4 N CA -0.035 52.746 53.050 -0.448 0.000 3.116 4 N CB -0.942 37.263 38.487 -0.470 0.000 1.453 4 N HN 0.612 nan 8.380 nan 0.000 1.089 5 Y N 0.504 120.843 120.300 0.064 0.000 2.334 5 Y HA 0.628 5.178 4.550 -0.000 0.000 0.328 5 Y C 0.474 176.448 175.900 0.123 0.000 1.130 5 Y CA -0.456 57.689 58.100 0.074 0.000 1.163 5 Y CB 0.976 39.451 38.460 0.026 0.000 1.207 5 Y HN 0.079 nan 8.280 nan 0.000 0.471 6 H N 2.319 121.505 119.070 0.193 0.000 2.717 6 H HA 0.683 5.239 4.556 -0.000 0.000 0.366 6 H C -1.716 173.687 175.328 0.125 0.000 1.132 6 H CA -0.937 55.191 56.048 0.133 0.000 1.180 6 H CB 1.164 30.995 29.762 0.115 0.000 1.678 6 H HN 0.684 nan 8.280 nan 0.000 0.537 7 I N 3.678 123.905 120.570 -0.572 0.000 2.468 7 I HA 0.435 4.605 4.170 -0.000 0.000 0.285 7 I C -0.478 175.469 176.117 -0.283 0.000 1.039 7 I CA -0.929 60.202 61.300 -0.283 0.000 1.074 7 I CB 1.685 39.583 38.000 -0.171 0.000 1.228 7 I HN 0.782 nan 8.210 nan 0.000 0.436 8 A N 6.822 129.607 122.820 -0.057 0.000 2.404 8 A HA 0.556 4.876 4.320 -0.000 0.000 0.273 8 A C -0.408 177.216 177.584 0.068 0.000 1.144 8 A CA -0.128 51.995 52.037 0.144 0.000 0.806 8 A CB 0.294 19.435 19.000 0.236 0.000 1.080 8 A HN 0.449 nan 8.150 nan 0.000 0.509 9 V N 4.399 124.335 119.914 0.038 0.000 2.357 9 V HA 0.366 4.486 4.120 -0.000 0.000 0.284 9 V C -0.825 175.178 176.094 -0.152 0.000 1.018 9 V CA -0.265 62.005 62.300 -0.050 0.000 0.841 9 V CB 1.146 32.933 31.823 -0.060 0.000 0.991 9 V HN 0.688 nan 8.190 nan 0.000 0.437 10 L N 8.548 129.652 121.223 -0.198 0.000 2.433 10 L HA 0.448 4.788 4.340 -0.000 0.000 0.256 10 L C -1.786 174.784 176.870 -0.499 0.000 1.063 10 L CA -1.362 53.248 54.840 -0.383 0.000 0.922 10 L CB 1.464 43.293 42.059 -0.383 0.000 1.238 10 L HN 0.354 nan 8.230 nan 0.000 0.466 11 P HA 0.028 nan 4.420 nan 0.000 0.215 11 P C 0.942 178.054 177.300 -0.312 0.000 1.157 11 P CA 1.385 64.331 63.100 -0.256 0.000 0.863 11 P CB 0.400 32.031 31.700 -0.117 0.000 0.787 12 G N -0.495 108.110 108.800 -0.325 0.000 2.488 12 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.237 12 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.237 12 G C -1.258 173.561 174.900 -0.135 0.000 1.209 12 G CA -0.045 44.889 45.100 -0.277 0.000 0.929 12 G HN 0.249 nan 8.290 nan 0.000 0.578 13 D N 1.024 121.367 120.400 -0.095 0.000 2.350 13 D HA 0.592 5.232 4.640 -0.000 0.000 0.238 13 D C 1.036 177.372 176.300 0.060 0.000 0.989 13 D CA 0.958 54.955 54.000 -0.006 0.000 0.921 13 D CB 1.171 41.941 40.800 -0.050 0.000 1.297 13 D HN 1.954 nan 8.370 nan 0.000 0.490 14 G N 0.967 109.834 108.800 0.112 0.000 2.728 14 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.269 14 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.269 14 G C 0.963 175.904 174.900 0.067 0.000 1.334 14 G CA 0.322 45.483 45.100 0.102 0.000 0.974 14 G HN 0.655 nan 8.290 nan 0.000 0.550 15 I N 0.674 121.277 120.570 0.056 0.000 3.226 15 I HA 0.380 4.550 4.170 -0.000 0.000 0.277 15 I C 2.490 178.626 176.117 0.031 0.000 1.243 15 I CA 1.385 62.710 61.300 0.042 0.000 1.459 15 I CB -0.860 37.165 38.000 0.041 0.000 1.093 15 I HN 0.757 nan 8.210 nan 0.000 0.453 16 G N 3.249 112.065 108.800 0.026 0.000 2.732 16 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.222 16 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.222 16 G C -0.572 174.324 174.900 -0.007 0.000 1.203 16 G CA 1.701 46.799 45.100 -0.003 0.000 0.780 16 G HN 0.411 nan 8.290 nan 0.000 0.621 17 P HA 0.082 nan 4.420 nan 0.000 0.227 17 P C 1.497 178.808 177.300 0.019 0.000 1.161 17 P CA 1.312 64.423 63.100 0.019 0.000 0.788 17 P CB 0.085 31.810 31.700 0.041 0.000 0.822 18 E N -0.716 119.495 120.200 0.019 0.000 2.435 18 E HA -0.004 4.346 4.350 -0.000 0.000 0.195 18 E C 1.380 177.986 176.600 0.010 0.000 1.029 18 E CA 0.559 56.967 56.400 0.014 0.000 0.865 18 E CB -0.462 29.248 29.700 0.016 0.000 0.833 18 E HN 0.028 nan 8.360 nan 0.000 0.510 19 V N 0.535 120.455 119.914 0.011 0.000 3.431 19 V HA 0.024 4.144 4.120 -0.000 0.000 0.253 19 V C 1.808 177.905 176.094 0.006 0.000 1.184 19 V CA 0.546 62.852 62.300 0.010 0.000 1.104 19 V CB 0.405 32.239 31.823 0.019 0.000 0.799 19 V HN 0.211 nan 8.190 nan 0.000 0.462 20 M N -0.277 119.326 119.600 0.004 0.000 2.349 20 M HA -0.063 4.417 4.480 -0.000 0.000 0.266 20 M C 1.931 178.231 176.300 0.001 0.000 1.076 20 M CA 1.847 57.147 55.300 -0.001 0.000 1.126 20 M CB -0.443 32.151 32.600 -0.011 0.000 1.392 20 M HN 0.254 nan 8.290 nan 0.000 0.440 21 T N 0.379 114.935 114.554 0.004 0.000 2.788 21 T HA -0.138 4.212 4.350 -0.000 0.000 0.268 21 T C 1.673 176.369 174.700 -0.006 0.000 1.044 21 T CA 1.293 63.394 62.100 0.002 0.000 1.139 21 T CB -0.145 68.725 68.868 0.002 0.000 0.867 21 T HN 0.389 nan 8.240 nan 0.000 0.454 22 Q N 0.992 120.787 119.800 -0.008 0.000 2.167 22 Q HA 0.147 4.487 4.340 -0.000 0.000 0.202 22 Q C 2.565 178.555 176.000 -0.017 0.000 0.970 22 Q CA 1.316 57.110 55.803 -0.016 0.000 0.855 22 Q CB -0.868 27.859 28.738 -0.019 0.000 0.911 22 Q HN 0.589 nan 8.270 nan 0.000 0.438 23 A N 0.673 123.485 122.820 -0.013 0.000 1.968 23 A HA -0.049 4.271 4.320 -0.000 0.000 0.217 23 A C 2.162 179.735 177.584 -0.017 0.000 1.169 23 A CA 0.773 52.800 52.037 -0.016 0.000 0.638 23 A CB -0.508 18.484 19.000 -0.013 0.000 0.812 23 A HN 0.309 nan 8.150 nan 0.000 0.446 24 L N -0.823 120.393 121.223 -0.012 0.000 2.217 24 L HA -0.120 4.220 4.340 -0.000 0.000 0.211 24 L C 2.419 179.285 176.870 -0.007 0.000 1.107 24 L CA 1.030 55.864 54.840 -0.009 0.000 0.783 24 L CB -0.411 41.646 42.059 -0.004 0.000 0.919 24 L HN 0.378 nan 8.230 nan 0.000 0.442 25 K N -0.038 120.356 120.400 -0.009 0.000 2.026 25 K HA -0.123 4.197 4.320 -0.000 0.000 0.208 25 K C 2.042 178.639 176.600 -0.005 0.000 1.048 25 K CA 1.227 57.509 56.287 -0.009 0.000 0.929 25 K CB -0.215 32.274 32.500 -0.018 0.000 0.713 25 K HN 0.123 nan 8.250 nan 0.000 0.439 26 V N 1.733 121.642 119.914 -0.008 0.000 2.427 26 V HA -0.199 3.921 4.120 -0.000 0.000 0.248 26 V C 2.199 178.298 176.094 0.008 0.000 1.051 26 V CA 1.082 63.382 62.300 -0.000 0.000 1.048 26 V CB -0.390 31.428 31.823 -0.010 0.000 0.666 26 V HN 0.227 nan 8.190 nan 0.000 0.456 27 L N 0.782 122.003 121.223 -0.004 0.000 2.042 27 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 27 L C 2.031 178.913 176.870 0.020 0.000 1.076 27 L CA 2.334 57.172 54.840 -0.003 0.000 0.749 27 L CB -0.793 41.257 42.059 -0.016 0.000 0.893 27 L HN 0.341 nan 8.230 nan 0.000 0.432 28 D N -0.949 119.461 120.400 0.017 0.000 2.178 28 D HA -0.108 4.531 4.640 -0.000 0.000 0.202 28 D C 2.108 178.427 176.300 0.033 0.000 0.974 28 D CA 1.197 55.211 54.000 0.023 0.000 0.841 28 D CB 0.080 40.888 40.800 0.013 0.000 0.953 28 D HN 0.459 nan 8.370 nan 0.000 0.478 29 A N -0.327 122.513 122.820 0.034 0.000 1.929 29 A HA -0.053 4.267 4.320 -0.000 0.000 0.216 29 A C 2.451 180.085 177.584 0.083 0.000 1.176 29 A CA 1.014 53.077 52.037 0.043 0.000 0.628 29 A CB -0.646 18.377 19.000 0.038 0.000 0.816 29 A HN 0.173 nan 8.150 nan 0.000 0.444 30 V N 0.077 120.061 119.914 0.117 0.000 2.332 30 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 30 V C 2.657 178.876 176.094 0.207 0.000 1.055 30 V CA 2.258 64.691 62.300 0.221 0.000 1.038 30 V CB -0.744 31.150 31.823 0.119 0.000 0.651 30 V HN 0.525 nan 8.190 nan 0.000 0.450 31 R N 0.018 120.586 120.500 0.113 0.000 2.081 31 R HA -0.143 4.197 4.340 -0.000 0.000 0.235 31 R C 2.192 178.545 176.300 0.088 0.000 1.131 31 R CA 1.678 57.838 56.100 0.100 0.000 0.960 31 R CB -0.319 30.020 30.300 0.066 0.000 0.856 31 R HN 0.577 nan 8.270 nan 0.000 0.436 32 N N 0.125 118.859 118.700 0.056 0.000 2.216 32 N HA -0.136 4.604 4.740 -0.000 0.000 0.183 32 N C 1.713 177.205 175.510 -0.029 0.000 1.017 32 N CA 0.747 53.807 53.050 0.017 0.000 0.861 32 N CB -0.201 38.288 38.487 0.003 0.000 0.986 32 N HN 0.208 nan 8.380 nan 0.000 0.428 33 R N -0.115 120.346 120.500 -0.066 0.000 2.093 33 R HA 0.044 4.384 4.340 -0.000 0.000 0.224 33 R C 0.671 176.699 176.300 -0.452 0.000 1.101 33 R CA 0.923 56.846 56.100 -0.295 0.000 0.979 33 R CB 0.008 30.047 30.300 -0.436 0.000 0.877 33 R HN 0.131 nan 8.270 nan 0.000 0.441 34 F N -0.180 119.775 119.950 0.008 0.000 2.678 34 F HA 0.383 4.910 4.527 -0.000 0.000 0.305 34 F C 0.821 176.634 175.800 0.022 0.000 1.090 34 F CA 0.259 58.267 58.000 0.012 0.000 1.272 34 F CB 0.604 39.608 39.000 0.007 0.000 1.060 34 F HN 0.036 nan 8.300 nan 0.000 0.576 35 A N 0.866 123.759 122.820 0.122 0.000 2.687 35 A HA -0.275 4.045 4.320 -0.000 0.000 0.299 35 A C 0.245 177.902 177.584 0.121 0.000 1.497 35 A CA 0.634 52.727 52.037 0.092 0.000 0.751 35 A CB -2.260 16.775 19.000 0.059 0.000 1.048 35 A HN 0.393 nan 8.150 nan 0.000 0.464 36 M N 0.177 119.868 119.600 0.152 0.000 2.363 36 M HA 0.385 4.864 4.480 -0.000 0.000 0.343 36 M C 0.729 177.111 176.300 0.135 0.000 1.165 36 M CA -0.307 55.092 55.300 0.165 0.000 1.046 36 M CB 1.171 33.880 32.600 0.181 0.000 1.648 36 M HN 0.341 nan 8.290 nan 0.000 0.452 37 R N 4.184 124.761 120.500 0.128 0.000 2.233 37 R HA 0.522 4.862 4.340 -0.000 0.000 0.334 37 R C -1.303 175.083 176.300 0.143 0.000 1.037 37 R CA -0.130 56.026 56.100 0.093 0.000 0.920 37 R CB 0.020 30.340 30.300 0.033 0.000 1.137 37 R HN 0.674 nan 8.270 nan 0.000 0.492 38 I N 2.395 123.052 120.570 0.145 0.000 2.439 38 I HA 0.149 4.318 4.170 -0.000 0.000 0.283 38 I C 0.490 176.677 176.117 0.117 0.000 1.023 38 I CA -0.611 60.786 61.300 0.162 0.000 1.100 38 I CB 2.187 40.260 38.000 0.121 0.000 1.238 38 I HN 0.411 nan 8.210 nan 0.000 0.445 39 T N 1.292 115.942 114.554 0.160 0.000 2.928 39 T HA 0.683 5.033 4.350 -0.000 0.000 0.284 39 T C 0.059 174.812 174.700 0.088 0.000 1.008 39 T CA -0.630 61.582 62.100 0.188 0.000 1.057 39 T CB 1.685 70.734 68.868 0.302 0.000 1.018 39 T HN 0.598 nan 8.240 nan 0.000 0.493 40 T N -0.781 113.795 114.554 0.035 0.000 2.908 40 T HA 0.703 5.053 4.350 -0.000 0.000 0.290 40 T C -0.548 174.170 174.700 0.029 0.000 1.034 40 T CA -0.845 61.183 62.100 -0.120 0.000 1.010 40 T CB 1.595 70.423 68.868 -0.068 0.000 1.068 40 T HN 0.602 nan 8.240 nan 0.000 0.481 41 S N 0.849 116.523 115.700 -0.044 0.000 2.500 41 S HA 0.478 4.948 4.470 -0.000 0.000 0.301 41 S C -0.937 173.494 174.600 -0.282 0.000 1.092 41 S CA -0.835 57.319 58.200 -0.078 0.000 1.030 41 S CB 0.867 64.072 63.200 0.007 0.000 1.031 41 S HN 0.982 nan 8.310 nan 0.000 0.483 42 H N 1.392 120.202 119.070 -0.434 0.000 2.472 42 H HA 0.642 5.198 4.556 -0.000 0.000 0.335 42 H C -1.678 173.306 175.328 -0.574 0.000 1.136 42 H CA -0.405 55.428 56.048 -0.358 0.000 1.264 42 H CB 0.614 30.269 29.762 -0.178 0.000 1.486 42 H HN 0.569 nan 8.280 nan 0.000 0.517 43 Y N 1.415 121.563 120.300 -0.255 0.000 2.534 43 Y HA 0.200 4.750 4.550 -0.000 0.000 0.345 43 Y C -0.568 175.171 175.900 -0.269 0.000 1.031 43 Y CA -1.166 56.872 58.100 -0.104 0.000 1.022 43 Y CB 1.723 40.134 38.460 -0.081 0.000 1.292 43 Y HN 0.672 nan 8.280 nan 0.000 0.459 44 D N 1.392 121.836 120.400 0.073 0.000 2.264 44 D HA 0.523 5.162 4.640 -0.000 0.000 0.249 44 D C -0.990 175.262 176.300 -0.081 0.000 1.070 44 D CA 0.062 54.060 54.000 -0.003 0.000 0.912 44 D CB 2.380 43.237 40.800 0.094 0.000 1.193 44 D HN 0.323 nan 8.370 nan 0.000 0.427 45 V N 0.399 120.239 119.914 -0.123 0.000 3.167 45 V HA 0.527 4.647 4.120 -0.000 0.000 0.293 45 V C 0.434 176.422 176.094 -0.176 0.000 1.379 45 V CA 0.490 62.711 62.300 -0.132 0.000 1.019 45 V CB 1.474 33.204 31.823 -0.154 0.000 1.115 45 V HN 0.852 nan 8.190 nan 0.000 0.442 46 G N 4.097 112.808 108.800 -0.149 0.000 2.556 46 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.283 46 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.283 46 G C 1.152 175.747 174.900 -0.508 0.000 1.177 46 G CA 0.653 45.601 45.100 -0.253 0.000 0.978 46 G HN 2.184 nan 8.290 nan 0.000 0.554 47 G N -0.079 108.162 108.800 -0.932 0.000 2.440 47 G HA2 0.211 4.171 3.960 -0.000 0.000 0.218 47 G HA3 0.211 4.171 3.960 -0.000 0.000 0.218 47 G C 2.133 176.529 174.900 -0.840 0.000 1.154 47 G CA 3.115 47.013 45.100 -2.002 0.000 0.767 47 G HN 1.915 nan 8.290 nan 0.000 0.552 48 A N 0.602 123.192 122.820 -0.383 0.000 2.066 48 A HA 0.468 4.788 4.320 -0.000 0.000 0.218 48 A C 2.639 180.251 177.584 0.048 0.000 1.157 48 A CA 1.839 53.859 52.037 -0.028 0.000 0.670 48 A CB -0.358 18.652 19.000 0.016 0.000 0.804 48 A HN 0.663 nan 8.150 nan 0.000 0.453 49 A N 0.073 122.885 122.820 -0.014 0.000 1.935 49 A HA 0.114 4.433 4.320 -0.000 0.000 0.214 49 A C 1.886 179.549 177.584 0.131 0.000 1.178 49 A CA 0.995 53.107 52.037 0.125 0.000 0.640 49 A CB -0.377 18.620 19.000 -0.005 0.000 0.825 49 A HN 0.339 nan 8.150 nan 0.000 0.447 50 I N 1.317 121.886 120.570 -0.002 0.000 2.113 50 I HA -0.288 3.882 4.170 -0.000 0.000 0.242 50 I C 1.464 177.677 176.117 0.160 0.000 1.057 50 I CA 2.027 63.366 61.300 0.065 0.000 1.314 50 I CB -1.573 36.425 38.000 -0.003 0.000 1.022 50 I HN 0.288 nan 8.210 nan 0.000 0.408 51 D N -0.115 120.402 120.400 0.194 0.000 2.312 51 D HA -0.091 4.549 4.640 -0.000 0.000 0.211 51 D C 1.858 178.211 176.300 0.090 0.000 0.964 51 D CA 0.752 54.869 54.000 0.196 0.000 0.877 51 D CB -0.174 40.779 40.800 0.255 0.000 0.924 51 D HN 0.387 nan 8.370 nan 0.000 0.515 52 N N -1.475 117.263 118.700 0.064 0.000 2.445 52 N HA 0.038 4.778 4.740 -0.000 0.000 0.204 52 N C 0.394 175.606 175.510 -0.496 0.000 1.098 52 N CA 0.432 53.384 53.050 -0.164 0.000 0.859 52 N CB 0.490 38.936 38.487 -0.068 0.000 1.249 52 N HN 0.092 nan 8.380 nan 0.000 0.462 53 H N -1.946 117.151 119.070 0.046 0.000 3.398 53 H HA 0.414 4.970 4.556 0.000 0.000 0.260 53 H C 0.637 175.987 175.328 0.036 0.000 1.189 53 H CA 0.078 56.148 56.048 0.038 0.000 1.145 53 H CB 0.721 30.503 29.762 0.033 0.000 1.599 53 H HN 0.096 nan 8.280 nan 0.000 0.615 54 G N 1.303 110.174 108.800 0.119 0.000 2.273 54 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.280 54 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.280 54 G C -0.208 174.749 174.900 0.095 0.000 1.047 54 G CA 0.337 45.498 45.100 0.101 0.000 0.869 54 G HN 0.470 nan 8.290 nan 0.000 0.502 55 Q N -1.278 118.579 119.800 0.095 0.000 2.309 55 Q HA 0.323 4.663 4.340 -0.000 0.000 0.273 55 Q C -1.960 174.047 176.000 0.011 0.000 1.040 55 Q CA -1.765 54.070 55.803 0.055 0.000 0.834 55 Q CB 2.930 31.702 28.738 0.057 0.000 1.345 55 Q HN 0.130 nan 8.270 nan 0.000 0.414 56 P HA -0.124 nan 4.420 nan 0.000 0.216 56 P C 0.196 177.473 177.300 -0.038 0.000 1.153 56 P CA 1.073 64.145 63.100 -0.046 0.000 0.848 56 P CB 0.891 32.577 31.700 -0.023 0.000 0.787 57 L N 0.028 121.237 121.223 -0.024 0.000 2.470 57 L HA 0.431 4.771 4.340 -0.000 0.000 0.253 57 L C -2.651 174.186 176.870 -0.054 0.000 1.163 57 L CA -2.264 52.557 54.840 -0.031 0.000 0.932 57 L CB 1.479 43.532 42.059 -0.010 0.000 1.213 57 L HN -0.194 nan 8.230 nan 0.000 0.485 58 P HA -0.009 nan 4.420 nan 0.000 0.266 58 P C -2.007 175.231 177.300 -0.103 0.000 1.180 58 P CA -0.718 62.318 63.100 -0.108 0.000 0.765 58 P CB 0.100 31.625 31.700 -0.292 0.000 0.806 59 P HA -0.145 nan 4.420 nan 0.000 0.219 59 P C 0.997 178.244 177.300 -0.089 0.000 1.150 59 P CA 1.438 64.487 63.100 -0.084 0.000 0.814 59 P CB -0.194 31.473 31.700 -0.054 0.000 0.787 60 A N -0.098 122.679 122.820 -0.071 0.000 1.969 60 A HA -0.094 4.226 4.320 -0.000 0.000 0.218 60 A C 2.313 179.815 177.584 -0.137 0.000 1.169 60 A CA 1.967 53.973 52.037 -0.052 0.000 0.635 60 A CB -1.863 17.145 19.000 0.013 0.000 0.810 60 A HN 0.160 nan 8.150 nan 0.000 0.445 61 T N -0.150 114.293 114.554 -0.184 0.000 2.720 61 T HA -0.140 4.209 4.350 -0.000 0.000 0.268 61 T C 1.874 176.384 174.700 -0.315 0.000 1.037 61 T CA 1.688 63.587 62.100 -0.334 0.000 1.144 61 T CB -0.412 68.353 68.868 -0.171 0.000 0.864 61 T HN 0.187 nan 8.240 nan 0.000 0.444 62 V N 1.431 121.252 119.914 -0.155 0.000 2.343 62 V HA -0.181 3.938 4.120 -0.000 0.000 0.247 62 V C 2.503 178.588 176.094 -0.015 0.000 1.051 62 V CA 1.641 63.900 62.300 -0.068 0.000 1.036 62 V CB -0.580 31.127 31.823 -0.194 0.000 0.654 62 V HN 0.547 nan 8.190 nan 0.000 0.451 63 E N 0.377 120.533 120.200 -0.074 0.000 2.038 63 E HA -0.193 4.157 4.350 -0.000 0.000 0.195 63 E C 2.355 178.943 176.600 -0.020 0.000 1.000 63 E CA 1.404 57.794 56.400 -0.018 0.000 0.803 63 E CB -0.544 29.146 29.700 -0.016 0.000 0.750 63 E HN 0.648 nan 8.360 nan 0.000 0.448 64 G N 0.688 109.361 108.800 -0.210 0.000 2.442 64 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.219 64 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.219 64 G C 1.701 176.556 174.900 -0.075 0.000 1.141 64 G CA 0.989 45.934 45.100 -0.258 0.000 0.763 64 G HN 0.300 nan 8.290 nan 0.000 0.554 65 C N 0.510 119.753 119.300 -0.095 0.000 2.457 65 C HA 0.056 4.516 4.460 -0.000 0.000 0.278 65 C C 2.704 177.827 174.990 0.220 0.000 1.309 65 C CA 0.764 59.864 59.018 0.137 0.000 1.735 65 C CB -0.734 27.132 27.740 0.209 0.000 1.992 65 C HN 0.592 nan 8.230 nan 0.000 0.493 66 E N 0.681 121.062 120.200 0.302 0.000 2.160 66 E HA -0.263 4.087 4.350 -0.000 0.000 0.195 66 E C 1.731 178.434 176.600 0.173 0.000 0.991 66 E CA 1.150 57.712 56.400 0.271 0.000 0.810 66 E CB -0.267 29.575 29.700 0.236 0.000 0.742 66 E HN 0.731 nan 8.360 nan 0.000 0.466 67 Q N -0.160 119.748 119.800 0.181 0.000 2.365 67 Q HA 0.214 4.554 4.340 -0.000 0.000 0.203 67 Q C -0.045 176.120 176.000 0.275 0.000 0.929 67 Q CA -0.170 55.745 55.803 0.187 0.000 0.948 67 Q CB 0.894 29.728 28.738 0.160 0.000 1.043 67 Q HN 0.086 nan 8.270 nan 0.000 0.505 68 A N 0.118 123.127 122.820 0.316 0.000 2.322 68 A HA 0.291 4.611 4.320 -0.000 0.000 0.327 68 A C -0.125 177.648 177.584 0.316 0.000 1.134 68 A CA -0.697 51.548 52.037 0.347 0.000 0.831 68 A CB 0.920 20.082 19.000 0.270 0.000 1.288 68 A HN 0.020 nan 8.150 nan 0.000 0.472 69 D N 0.058 120.599 120.400 0.236 0.000 2.323 69 D HA 0.321 4.961 4.640 -0.000 0.000 0.209 69 D C 0.601 176.917 176.300 0.027 0.000 0.973 69 D CA 1.751 55.873 54.000 0.204 0.000 0.874 69 D CB 0.374 41.296 40.800 0.203 0.000 0.930 69 D HN 0.755 nan 8.370 nan 0.000 0.521 70 A N -0.356 122.391 122.820 -0.120 0.000 2.586 70 A HA 0.494 4.814 4.320 -0.000 0.000 0.291 70 A C -1.555 175.860 177.584 -0.282 0.000 1.062 70 A CA -0.621 51.161 52.037 -0.426 0.000 0.666 70 A CB 1.289 20.169 19.000 -0.199 0.000 1.281 70 A HN -0.119 nan 8.150 nan 0.000 0.421 71 V N 1.167 120.893 119.914 -0.313 0.000 2.384 71 V HA 0.539 4.659 4.120 -0.000 0.000 0.287 71 V C -0.775 175.351 176.094 0.053 0.000 1.020 71 V CA -0.434 61.823 62.300 -0.072 0.000 0.850 71 V CB 1.249 33.057 31.823 -0.025 0.000 0.987 71 V HN 0.796 nan 8.190 nan 0.000 0.436 72 L N 6.043 127.300 121.223 0.056 0.000 2.265 72 L HA 0.643 4.983 4.340 -0.000 0.000 0.289 72 L C -0.981 175.960 176.870 0.118 0.000 1.033 72 L CA 0.085 54.979 54.840 0.089 0.000 0.814 72 L CB 0.833 42.898 42.059 0.011 0.000 1.203 72 L HN 0.549 nan 8.230 nan 0.000 0.423 73 F N 3.656 123.609 119.950 0.005 0.000 2.546 73 F HA 0.788 5.315 4.527 -0.000 0.000 0.320 73 F C 0.540 176.338 175.800 -0.003 0.000 1.076 73 F CA -0.035 57.961 58.000 -0.008 0.000 0.928 73 F CB 2.144 41.139 39.000 -0.008 0.000 1.189 73 F HN 0.525 nan 8.300 nan 0.000 0.465 74 G N 1.251 110.035 108.800 -0.028 0.000 2.968 74 G HA2 0.452 4.412 3.960 -0.000 0.000 0.206 74 G HA3 0.452 4.412 3.960 -0.000 0.000 0.206 74 G C -0.967 174.085 174.900 0.253 0.000 2.051 74 G CA -0.169 44.975 45.100 0.072 0.000 0.773 74 G HN 0.614 nan 8.290 nan 0.000 0.741 75 S N -1.955 113.801 115.700 0.094 0.000 2.569 75 S HA 0.620 5.090 4.470 -0.000 0.000 0.280 75 S C -1.719 172.942 174.600 0.101 0.000 1.111 75 S CA -0.350 57.946 58.200 0.160 0.000 0.887 75 S CB 2.271 65.523 63.200 0.088 0.000 1.095 75 S HN 0.646 nan 8.310 nan 0.000 0.476 76 V N 2.216 122.214 119.914 0.141 0.000 2.637 76 V HA 0.670 4.790 4.120 -0.000 0.000 0.274 76 V C 0.316 176.436 176.094 0.043 0.000 1.004 76 V CA 0.828 63.167 62.300 0.064 0.000 0.894 76 V CB 0.433 32.376 31.823 0.200 0.000 1.046 76 V HN 1.184 nan 8.190 nan 0.000 0.467 77 G N 3.741 112.553 108.800 0.020 0.000 4.455 77 G HA2 0.318 4.278 3.960 -0.000 0.000 0.182 77 G HA3 0.318 4.278 3.960 -0.000 0.000 0.182 77 G C 1.207 176.327 174.900 0.367 0.000 1.631 77 G CA 1.102 46.295 45.100 0.155 0.000 0.878 77 G HN 1.914 nan 8.290 nan 0.000 0.295 78 G N 2.498 111.449 108.800 0.251 0.000 2.690 78 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.362 78 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.362 78 G C -0.195 174.872 174.900 0.279 0.000 1.132 78 G CA 2.451 47.710 45.100 0.265 0.000 0.922 78 G HN 0.808 nan 8.290 nan 0.000 0.595 79 P HA 0.150 nan 4.420 nan 0.000 0.211 79 P C 0.396 177.490 177.300 -0.344 0.000 1.158 79 P CA 1.604 64.650 63.100 -0.090 0.000 0.704 79 P CB 0.004 31.533 31.700 -0.284 0.000 0.618 80 K N -1.065 118.660 120.400 -1.125 0.000 2.762 80 K HA 0.210 4.530 4.320 -0.000 0.000 0.180 80 K C -0.943 175.065 176.600 -0.988 0.000 1.067 80 K CA -0.359 55.432 56.287 -0.827 0.000 0.973 80 K CB -0.271 31.835 32.500 -0.655 0.000 1.290 80 K HN 0.332 nan 8.250 nan 0.000 0.604 81 W N 0.647 121.909 121.300 -0.062 0.000 3.648 81 W HA 0.324 4.984 4.660 0.000 0.000 0.598 81 W C 0.248 176.743 176.519 -0.040 0.000 2.107 81 W CA -0.676 56.651 57.345 -0.031 0.000 0.923 81 W CB -0.399 29.064 29.460 0.004 0.000 2.842 81 W HN 0.323 nan 8.180 nan 0.000 0.644 82 E N 1.559 121.934 120.200 0.292 0.000 1.666 82 E HA -0.257 4.093 4.350 -0.000 0.000 0.166 82 E C 0.571 177.257 176.600 0.143 0.000 1.213 82 E CA 0.947 57.454 56.400 0.179 0.000 0.524 82 E CB -1.071 28.717 29.700 0.147 0.000 1.037 82 E HN 0.485 nan 8.360 nan 0.000 0.270 83 H N -0.389 118.730 119.070 0.082 0.000 2.681 83 H HA 0.253 4.808 4.556 -0.000 0.000 0.268 83 H C 0.665 176.021 175.328 0.046 0.000 0.967 83 H CA -0.171 55.904 56.048 0.046 0.000 1.233 83 H CB 0.704 30.481 29.762 0.024 0.000 1.445 83 H HN 0.178 nan 8.280 nan 0.000 0.494 84 L N 2.734 124.071 121.223 0.188 0.000 2.276 84 L HA 0.341 4.681 4.340 -0.000 0.000 0.286 84 L C -2.599 174.335 176.870 0.107 0.000 1.024 84 L CA -2.063 52.847 54.840 0.117 0.000 0.826 84 L CB 1.582 43.703 42.059 0.103 0.000 1.211 84 L HN 0.018 nan 8.230 nan 0.000 0.422 85 P HA 0.574 nan 4.420 nan 0.000 0.349 85 P C -2.523 174.809 177.300 0.052 0.000 1.263 85 P CA -0.917 62.225 63.100 0.070 0.000 0.783 85 P CB 0.388 32.125 31.700 0.061 0.000 1.657 86 P HA 0.108 nan 4.420 nan 0.000 0.221 86 P C 0.501 177.824 177.300 0.037 0.000 1.152 86 P CA 1.048 64.173 63.100 0.041 0.000 0.851 86 P CB 0.019 31.737 31.700 0.030 0.000 0.833 87 D N -1.113 119.306 120.400 0.031 0.000 2.363 87 D HA -0.032 4.607 4.640 -0.000 0.000 0.226 87 D C 1.047 177.364 176.300 0.029 0.000 1.020 87 D CA 0.542 54.558 54.000 0.027 0.000 0.892 87 D CB -0.253 40.559 40.800 0.021 0.000 0.900 87 D HN 0.044 nan 8.370 nan 0.000 0.531 88 Q N 0.694 120.517 119.800 0.039 0.000 2.823 88 Q HA 0.229 4.568 4.340 -0.000 0.000 0.370 88 Q C -0.460 175.578 176.000 0.063 0.000 1.110 88 Q CA -0.116 55.716 55.803 0.050 0.000 0.990 88 Q CB 0.286 29.060 28.738 0.059 0.000 1.383 88 Q HN 0.342 nan 8.270 nan 0.000 0.430 89 Q N -0.032 119.798 119.800 0.050 0.000 2.301 89 Q HA 0.397 4.737 4.340 -0.000 0.000 0.267 89 Q C -2.361 173.651 176.000 0.020 0.000 1.035 89 Q CA -1.784 54.051 55.803 0.054 0.000 0.856 89 Q CB 0.751 29.521 28.738 0.054 0.000 1.337 89 Q HN 0.048 nan 8.270 nan 0.000 0.450 90 P HA -0.388 nan 4.420 nan 0.000 0.225 90 P C 0.712 178.026 177.300 0.023 0.000 0.810 90 P CA 2.557 65.633 63.100 -0.039 0.000 1.060 90 P CB 0.230 31.892 31.700 -0.064 0.000 0.728 91 E N -1.322 118.900 120.200 0.037 0.000 2.017 91 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 91 E C 2.125 178.738 176.600 0.021 0.000 0.997 91 E CA 1.216 57.637 56.400 0.036 0.000 0.804 91 E CB -0.402 29.318 29.700 0.034 0.000 0.757 91 E HN 0.072 nan 8.360 nan 0.000 0.448 92 R N 0.262 120.777 120.500 0.025 0.000 2.083 92 R HA -0.077 4.263 4.340 -0.000 0.000 0.237 92 R C 2.325 178.638 176.300 0.022 0.000 1.137 92 R CA 1.529 57.643 56.100 0.023 0.000 0.951 92 R CB -1.147 29.170 30.300 0.028 0.000 0.851 92 R HN 0.328 nan 8.270 nan 0.000 0.434 93 G N -1.006 107.808 108.800 0.023 0.000 2.623 93 G HA2 0.078 4.038 3.960 -0.000 0.000 0.214 93 G HA3 0.078 4.038 3.960 -0.000 0.000 0.214 93 G C 1.210 176.123 174.900 0.021 0.000 1.138 93 G CA 0.612 45.723 45.100 0.019 0.000 0.794 93 G HN 0.429 nan 8.290 nan 0.000 0.535 94 A N 0.077 122.920 122.820 0.039 0.000 1.944 94 A HA 0.434 4.754 4.320 -0.000 0.000 0.209 94 A C 2.041 179.665 177.584 0.067 0.000 1.328 94 A CA 0.742 52.825 52.037 0.076 0.000 0.693 94 A CB -0.371 18.717 19.000 0.147 0.000 0.994 94 A HN 0.281 nan 8.150 nan 0.000 0.485 95 L N 0.240 121.473 121.223 0.017 0.000 2.156 95 L HA 0.084 4.424 4.340 -0.000 0.000 0.208 95 L C 1.978 178.827 176.870 -0.035 0.000 1.095 95 L CA 1.582 56.374 54.840 -0.080 0.000 0.770 95 L CB -0.369 41.580 42.059 -0.184 0.000 0.914 95 L HN 0.406 nan 8.230 nan 0.000 0.439 96 L N -1.385 119.836 121.223 -0.003 0.000 2.202 96 L HA 0.085 4.425 4.340 -0.000 0.000 0.205 96 L C -0.251 176.635 176.870 0.026 0.000 1.083 96 L CA 0.234 55.082 54.840 0.013 0.000 0.790 96 L CB -2.214 39.859 42.059 0.023 0.000 0.942 96 L HN 0.115 nan 8.230 nan 0.000 0.452 97 P HA -0.209 nan 4.420 nan 0.000 0.216 97 P C 1.924 179.259 177.300 0.059 0.000 1.157 97 P CA 1.334 64.446 63.100 0.020 0.000 0.880 97 P CB 0.084 31.786 31.700 0.003 0.000 0.791 98 L N -1.106 120.184 121.223 0.112 0.000 2.012 98 L HA -0.160 4.180 4.340 -0.000 0.000 0.210 98 L C 2.488 179.531 176.870 0.289 0.000 1.073 98 L CA 1.814 56.812 54.840 0.263 0.000 0.748 98 L CB -1.481 40.744 42.059 0.276 0.000 0.891 98 L HN -0.186 nan 8.230 nan 0.000 0.431 99 R N -0.259 120.331 120.500 0.151 0.000 2.112 99 R HA -0.214 4.126 4.340 -0.000 0.000 0.242 99 R C 2.361 178.712 176.300 0.084 0.000 1.137 99 R CA 1.851 58.014 56.100 0.106 0.000 0.944 99 R CB -0.377 29.944 30.300 0.035 0.000 0.857 99 R HN 0.240 nan 8.270 nan 0.000 0.435 100 K N -1.274 119.152 120.400 0.043 0.000 2.097 100 K HA -0.143 4.177 4.320 -0.000 0.000 0.205 100 K C 2.130 178.713 176.600 -0.029 0.000 1.050 100 K CA 1.390 57.678 56.287 0.003 0.000 0.938 100 K CB -0.204 32.293 32.500 -0.005 0.000 0.718 100 K HN 0.392 nan 8.250 nan 0.000 0.442 101 H N -1.100 117.863 119.070 -0.179 0.000 2.319 101 H HA -0.136 4.420 4.556 -0.000 0.000 0.299 101 H C 0.813 175.815 175.328 -0.543 0.000 1.092 101 H CA 1.748 57.536 56.048 -0.433 0.000 1.302 101 H CB 0.171 29.514 29.762 -0.699 0.000 1.373 101 H HN 0.150 nan 8.280 nan 0.000 0.497 102 F N 0.341 120.162 119.950 -0.216 0.000 2.693 102 F HA 0.231 4.758 4.527 -0.000 0.000 0.303 102 F C 0.757 176.478 175.800 -0.132 0.000 1.097 102 F CA 0.024 57.837 58.000 -0.312 0.000 1.330 102 F CB 0.409 39.225 39.000 -0.306 0.000 1.067 102 F HN -0.001 nan 8.300 nan 0.000 0.565 103 K N -0.062 120.369 120.400 0.052 0.000 3.251 103 K HA -0.180 4.140 4.320 -0.000 0.000 0.282 103 K C -0.736 175.975 176.600 0.186 0.000 1.201 103 K CA -0.019 56.341 56.287 0.121 0.000 0.827 103 K CB -1.805 30.771 32.500 0.127 0.000 1.286 103 K HN 0.053 nan 8.250 nan 0.000 0.503 104 L N 2.133 123.422 121.223 0.111 0.000 2.462 104 L HA 0.102 4.442 4.340 -0.000 0.000 0.283 104 L C 1.096 177.933 176.870 -0.054 0.000 1.166 104 L CA 0.437 55.267 54.840 -0.016 0.000 0.964 104 L CB -0.944 41.124 42.059 0.015 0.000 1.294 104 L HN 0.240 nan 8.230 nan 0.000 0.449 105 F N -0.610 119.355 119.950 0.024 0.000 2.776 105 F HA 0.319 4.846 4.527 -0.000 0.000 0.300 105 F C 0.924 176.736 175.800 0.020 0.000 1.116 105 F CA -0.520 57.491 58.000 0.019 0.000 1.375 105 F CB -0.361 38.661 39.000 0.036 0.000 1.109 105 F HN 0.319 nan 8.300 nan 0.000 0.585 106 S N 0.450 115.874 115.700 -0.459 0.000 2.566 106 S HA 0.612 5.082 4.470 -0.000 0.000 0.298 106 S C -1.151 173.320 174.600 -0.214 0.000 1.083 106 S CA -0.753 57.286 58.200 -0.269 0.000 0.978 106 S CB 1.972 64.911 63.200 -0.435 0.000 1.073 106 S HN 0.306 nan 8.310 nan 0.000 0.491 107 N N 1.389 120.014 118.700 -0.126 0.000 2.480 107 N HA 0.429 5.169 4.740 -0.000 0.000 0.289 107 N C -1.455 173.987 175.510 -0.114 0.000 1.073 107 N CA -0.578 52.398 53.050 -0.124 0.000 0.885 107 N CB 0.998 39.449 38.487 -0.060 0.000 1.421 107 N HN 0.744 nan 8.380 nan 0.000 0.503 108 L N 3.115 124.246 121.223 -0.154 0.000 2.295 108 L HA 0.628 4.968 4.340 -0.000 0.000 0.285 108 L C 0.131 176.962 176.870 -0.066 0.000 1.035 108 L CA -0.775 53.984 54.840 -0.135 0.000 0.806 108 L CB 1.526 43.443 42.059 -0.237 0.000 1.214 108 L HN 0.425 nan 8.230 nan 0.000 0.426 109 R N 3.213 123.695 120.500 -0.029 0.000 2.575 109 R HA 0.366 4.706 4.340 -0.000 0.000 0.292 109 R C -2.709 173.610 176.300 0.033 0.000 1.246 109 R CA -1.661 54.445 56.100 0.010 0.000 0.973 109 R CB 2.194 32.499 30.300 0.008 0.000 1.187 109 R HN 0.349 nan 8.270 nan 0.000 0.478 110 P HA 0.244 nan 4.420 nan 0.000 0.277 110 P C -1.026 176.331 177.300 0.095 0.000 1.240 110 P CA -0.545 62.603 63.100 0.080 0.000 0.798 110 P CB 1.344 33.104 31.700 0.100 0.000 0.979 111 A N 2.034 124.924 122.820 0.116 0.000 2.651 111 A HA 0.531 4.851 4.320 -0.000 0.000 0.290 111 A C -0.504 177.228 177.584 0.246 0.000 1.185 111 A CA -0.555 51.593 52.037 0.186 0.000 0.746 111 A CB 0.428 19.540 19.000 0.187 0.000 1.213 111 A HN 0.514 nan 8.150 nan 0.000 0.429 112 K N 2.493 122.909 120.400 0.028 0.000 2.378 112 K HA 0.648 4.968 4.320 -0.000 0.000 0.252 112 K C -1.417 174.835 176.600 -0.579 0.000 0.931 112 K CA -0.790 55.328 56.287 -0.283 0.000 0.794 112 K CB 1.542 33.797 32.500 -0.408 0.000 1.181 112 K HN 0.454 nan 8.250 nan 0.000 0.425 113 L N 5.290 125.923 121.223 -0.984 0.000 2.342 113 L HA 0.275 4.615 4.340 -0.000 0.000 0.285 113 L C -1.369 175.186 176.870 -0.524 0.000 1.095 113 L CA 0.081 54.432 54.840 -0.814 0.000 0.843 113 L CB -0.419 40.958 42.059 -1.138 0.000 1.201 113 L HN 0.536 nan 8.230 nan 0.000 0.445 114 Y N 3.482 123.670 120.300 -0.187 0.000 2.377 114 Y HA 0.214 4.764 4.550 -0.000 0.000 0.330 114 Y C 0.786 176.610 175.900 -0.126 0.000 1.108 114 Y CA -0.015 58.010 58.100 -0.126 0.000 1.308 114 Y CB 0.421 38.832 38.460 -0.080 0.000 1.216 114 Y HN 0.496 nan 8.280 nan 0.000 0.518 115 Q N 1.915 121.740 119.800 0.040 0.000 2.315 115 Q HA 0.220 4.560 4.340 -0.000 0.000 0.289 115 Q C 0.935 176.935 176.000 -0.000 0.000 1.044 115 Q CA 1.312 57.113 55.803 -0.003 0.000 0.920 115 Q CB 0.706 29.441 28.738 -0.006 0.000 1.214 115 Q HN 1.050 nan 8.270 nan 0.000 0.392 116 G N 3.281 112.051 108.800 -0.051 0.000 2.561 116 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.203 116 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.203 116 G C -0.048 174.733 174.900 -0.198 0.000 1.101 116 G CA 0.070 45.110 45.100 -0.099 0.000 0.711 116 G HN 0.555 nan 8.290 nan 0.000 0.511 117 L N -0.219 120.897 121.223 -0.178 0.000 3.030 117 L HA 0.634 4.974 4.340 -0.000 0.000 0.252 117 L C 0.554 177.375 176.870 -0.082 0.000 1.316 117 L CA -0.248 54.424 54.840 -0.280 0.000 0.975 117 L CB -0.231 41.639 42.059 -0.315 0.000 1.357 117 L HN 0.339 nan 8.230 nan 0.000 0.534 118 E N 0.833 120.997 120.200 -0.059 0.000 2.511 118 E HA 0.124 4.474 4.350 -0.000 0.000 0.196 118 E C 1.718 178.352 176.600 0.058 0.000 1.066 118 E CA 0.788 57.188 56.400 -0.000 0.000 0.871 118 E CB 0.587 30.278 29.700 -0.016 0.000 0.863 118 E HN 0.754 nan 8.360 nan 0.000 0.520 119 A N -0.198 122.664 122.820 0.071 0.000 2.197 119 A HA 0.085 4.405 4.320 -0.000 0.000 0.210 119 A C 1.297 179.095 177.584 0.357 0.000 1.180 119 A CA -0.026 52.110 52.037 0.164 0.000 0.846 119 A CB 0.116 19.197 19.000 0.135 0.000 0.884 119 A HN 0.112 nan 8.150 nan 0.000 0.487 120 F N 0.094 120.071 119.950 0.045 0.000 2.335 120 F HA 0.084 4.611 4.527 -0.000 0.000 0.296 120 F C 1.669 177.508 175.800 0.065 0.000 1.091 120 F CA -1.046 56.985 58.000 0.051 0.000 1.399 120 F CB -1.217 37.815 39.000 0.053 0.000 1.067 120 F HN 0.223 nan 8.300 nan 0.000 0.520 121 C N 4.130 123.600 119.300 0.283 0.000 2.502 121 C HA -0.034 4.426 4.460 -0.000 0.000 0.404 121 C C -0.834 174.252 174.990 0.161 0.000 1.409 121 C CA -0.862 58.289 59.018 0.220 0.000 1.648 121 C CB 0.373 28.245 27.740 0.219 0.000 2.571 121 C HN 0.126 nan 8.230 nan 0.000 0.601 122 P HA 0.114 nan 4.420 nan 0.000 0.240 122 P C -0.014 177.327 177.300 0.069 0.000 1.190 122 P CA 0.770 63.917 63.100 0.079 0.000 0.781 122 P CB -0.035 31.699 31.700 0.057 0.000 0.931 123 L N -0.526 120.749 121.223 0.087 0.000 2.456 123 L HA 0.277 4.617 4.340 -0.000 0.000 0.257 123 L C 1.181 178.091 176.870 0.067 0.000 1.162 123 L CA -1.018 53.863 54.840 0.069 0.000 0.808 123 L CB 0.288 42.394 42.059 0.078 0.000 1.136 123 L HN -0.169 nan 8.230 nan 0.000 0.466 124 R N 0.535 121.064 120.500 0.049 0.000 2.538 124 R HA -0.013 4.326 4.340 -0.000 0.000 0.282 124 R C 1.114 177.444 176.300 0.051 0.000 1.009 124 R CA 0.499 56.626 56.100 0.043 0.000 1.063 124 R CB 0.763 31.081 30.300 0.031 0.000 0.945 124 R HN 0.862 nan 8.270 nan 0.000 0.414 125 A N 4.006 126.855 122.820 0.048 0.000 1.971 125 A HA -0.278 4.041 4.320 -0.000 0.000 0.222 125 A C 1.605 179.213 177.584 0.041 0.000 1.182 125 A CA 2.244 54.309 52.037 0.047 0.000 0.649 125 A CB -0.490 18.534 19.000 0.039 0.000 0.818 125 A HN 0.970 nan 8.150 nan 0.000 0.458 126 D N -0.549 119.872 120.400 0.034 0.000 2.277 126 D HA -0.061 4.579 4.640 -0.000 0.000 0.208 126 D C 1.778 178.098 176.300 0.033 0.000 0.962 126 D CA 0.985 55.001 54.000 0.027 0.000 0.865 126 D CB -0.321 40.491 40.800 0.020 0.000 0.939 126 D HN 0.571 nan 8.370 nan 0.000 0.510 127 I N 1.129 121.725 120.570 0.044 0.000 2.339 127 I HA -0.081 4.089 4.170 -0.000 0.000 0.245 127 I C 2.797 178.970 176.117 0.093 0.000 1.096 127 I CA 0.778 62.113 61.300 0.058 0.000 1.408 127 I CB -0.267 37.765 38.000 0.053 0.000 1.092 127 I HN -0.033 nan 8.210 nan 0.000 0.423 128 A N 1.027 123.909 122.820 0.103 0.000 1.978 128 A HA -0.197 4.123 4.320 -0.000 0.000 0.220 128 A C 2.478 180.102 177.584 0.068 0.000 1.170 128 A CA 1.922 54.035 52.037 0.127 0.000 0.636 128 A CB -0.718 18.348 19.000 0.110 0.000 0.810 128 A HN 0.449 nan 8.150 nan 0.000 0.448 129 A N -0.136 122.712 122.820 0.045 0.000 1.969 129 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 129 A C 1.844 179.435 177.584 0.012 0.000 1.169 129 A CA 1.755 53.803 52.037 0.018 0.000 0.635 129 A CB -0.557 18.453 19.000 0.017 0.000 0.810 129 A HN 0.518 nan 8.150 nan 0.000 0.445 130 N N -0.439 118.279 118.700 0.030 0.000 2.381 130 N HA 0.173 4.913 4.740 -0.000 0.000 0.182 130 N C 1.090 176.615 175.510 0.026 0.000 1.025 130 N CA 1.117 54.182 53.050 0.027 0.000 0.888 130 N CB -0.237 38.273 38.487 0.038 0.000 0.965 130 N HN 0.720 nan 8.380 nan 0.000 0.438 131 G N -0.375 108.445 108.800 0.034 0.000 2.796 131 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.226 131 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.226 131 G C -0.518 174.425 174.900 0.071 0.000 1.381 131 G CA -0.023 45.039 45.100 -0.064 0.000 0.867 131 G HN 0.411 nan 8.290 nan 0.000 0.552 132 F N -2.776 117.155 119.950 -0.033 0.000 2.807 132 F HA 0.772 5.299 4.527 -0.000 0.000 0.316 132 F C -1.208 174.562 175.800 -0.049 0.000 1.162 132 F CA -0.745 57.241 58.000 -0.023 0.000 0.910 132 F CB 1.880 40.885 39.000 0.007 0.000 1.314 132 F HN 0.748 nan 8.300 nan 0.000 0.454 133 D N 1.755 122.282 120.400 0.211 0.000 2.419 133 D HA 0.474 5.114 4.640 -0.000 0.000 0.219 133 D C -1.743 174.648 176.300 0.152 0.000 1.349 133 D CA 0.105 54.164 54.000 0.098 0.000 0.964 133 D CB 1.437 42.230 40.800 -0.012 0.000 1.463 133 D HN 0.720 nan 8.370 nan 0.000 0.573 134 I N 2.648 123.321 120.570 0.171 0.000 2.582 134 I HA 0.419 4.589 4.170 -0.000 0.000 0.292 134 I C -0.837 175.325 176.117 0.076 0.000 1.066 134 I CA -1.218 60.156 61.300 0.124 0.000 1.053 134 I CB 2.514 40.582 38.000 0.114 0.000 1.241 134 I HN 0.260 nan 8.210 nan 0.000 0.421 135 L N 6.677 127.924 121.223 0.039 0.000 2.319 135 L HA 0.504 4.844 4.340 -0.000 0.000 0.281 135 L C -0.714 176.140 176.870 -0.026 0.000 1.005 135 L CA -0.104 54.746 54.840 0.018 0.000 0.828 135 L CB 1.280 43.354 42.059 0.025 0.000 1.227 135 L HN 0.757 nan 8.230 nan 0.000 0.415 136 C N 6.093 125.375 119.300 -0.030 0.000 2.303 136 C HA 0.689 5.149 4.460 -0.000 0.000 0.341 136 C C -0.050 174.909 174.990 -0.052 0.000 1.244 136 C CA -0.511 58.475 59.018 -0.053 0.000 1.765 136 C CB -0.107 27.604 27.740 -0.049 0.000 2.379 136 C HN 0.640 nan 8.230 nan 0.000 0.530 137 V N 8.246 128.127 119.914 -0.055 0.000 2.370 137 V HA 0.542 4.662 4.120 -0.000 0.000 0.279 137 V C 0.279 176.375 176.094 0.004 0.000 1.029 137 V CA -0.343 61.929 62.300 -0.047 0.000 0.870 137 V CB 1.074 32.862 31.823 -0.058 0.000 0.984 137 V HN 0.801 nan 8.190 nan 0.000 0.451 138 R N 3.474 123.981 120.500 0.011 0.000 2.480 138 R HA 0.318 4.658 4.340 -0.000 0.000 0.306 138 R C -0.452 175.910 176.300 0.103 0.000 0.958 138 R CA -0.602 55.529 56.100 0.051 0.000 0.861 138 R CB 1.725 32.044 30.300 0.031 0.000 1.171 138 R HN 0.756 nan 8.270 nan 0.000 0.445 139 E N 4.817 125.125 120.200 0.179 0.000 2.344 139 E HA 0.005 4.355 4.350 -0.000 0.000 0.270 139 E C 0.053 176.788 176.600 0.225 0.000 1.021 139 E CA 0.110 56.668 56.400 0.264 0.000 0.887 139 E CB 1.048 30.979 29.700 0.385 0.000 0.997 139 E HN 0.655 nan 8.360 nan 0.000 0.429 140 L N 3.078 124.434 121.223 0.222 0.000 2.672 140 L HA 0.013 4.353 4.340 -0.000 0.000 0.236 140 L C 1.711 178.681 176.870 0.167 0.000 1.092 140 L CA 0.988 55.938 54.840 0.183 0.000 0.887 140 L CB 0.344 42.467 42.059 0.107 0.000 1.168 140 L HN 0.578 nan 8.230 nan 0.000 0.502 141 T N -4.644 109.977 114.554 0.112 0.000 2.975 141 T HA 0.294 4.644 4.350 -0.000 0.000 0.257 141 T C 0.745 175.363 174.700 -0.137 0.000 1.003 141 T CA 0.298 62.310 62.100 -0.147 0.000 0.932 141 T CB 0.783 69.618 68.868 -0.055 0.000 1.087 141 T HN 0.150 nan 8.240 nan 0.000 0.512 142 G N -0.300 108.548 108.800 0.081 0.000 3.217 142 G HA2 0.660 4.620 3.960 -0.000 0.000 0.213 142 G HA3 0.660 4.620 3.960 -0.000 0.000 0.213 142 G C 0.419 175.217 174.900 -0.170 0.000 1.294 142 G CA -0.280 44.776 45.100 -0.073 0.000 0.987 142 G HN 1.028 nan 8.290 nan 0.000 0.584 143 G N -1.092 107.217 108.800 -0.819 0.000 2.642 143 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.231 143 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.231 143 G C 0.946 175.679 174.900 -0.279 0.000 1.338 143 G CA 0.250 44.971 45.100 -0.632 0.000 0.883 143 G HN 1.279 nan 8.290 nan 0.000 0.570 144 I N -0.212 120.200 120.570 -0.264 0.000 3.111 144 I HA 0.061 4.231 4.170 -0.000 0.000 0.272 144 I C 2.115 178.211 176.117 -0.034 0.000 1.268 144 I CA 0.806 62.021 61.300 -0.142 0.000 1.467 144 I CB -0.142 37.776 38.000 -0.138 0.000 1.087 144 I HN 0.525 nan 8.210 nan 0.000 0.467 145 Y N -0.150 119.992 120.300 -0.265 0.000 2.337 145 Y HA -0.047 4.503 4.550 -0.000 0.000 0.293 145 Y C 1.581 177.032 175.900 -0.749 0.000 1.123 145 Y CA 0.903 58.682 58.100 -0.534 0.000 1.201 145 Y CB -0.618 37.410 38.460 -0.719 0.000 1.011 145 Y HN 0.172 nan 8.280 nan 0.000 0.545 146 F N -1.297 118.702 119.950 0.082 0.000 2.728 146 F HA 0.407 4.934 4.527 -0.000 0.000 0.314 146 F C 1.674 177.475 175.800 0.001 0.000 1.094 146 F CA -0.575 57.444 58.000 0.032 0.000 1.217 146 F CB -0.404 38.610 39.000 0.023 0.000 1.056 146 F HN -0.196 nan 8.300 nan 0.000 0.577 147 G N 0.539 109.387 108.800 0.081 0.000 2.630 147 G HA2 0.321 4.281 3.960 -0.000 0.000 0.236 147 G HA3 0.321 4.281 3.960 -0.000 0.000 0.236 147 G C -0.781 174.159 174.900 0.067 0.000 1.248 147 G CA 0.186 45.315 45.100 0.049 0.000 0.844 147 G HN 0.110 nan 8.290 nan 0.000 0.588 148 Q N 0.143 119.989 119.800 0.078 0.000 2.315 148 Q HA 0.443 4.782 4.340 -0.000 0.000 0.273 148 Q C -2.355 173.701 176.000 0.094 0.000 1.053 148 Q CA -1.594 54.264 55.803 0.091 0.000 0.817 148 Q CB 2.328 31.120 28.738 0.090 0.000 1.326 148 Q HN 0.412 nan 8.270 nan 0.000 0.423 149 P HA 0.276 nan 4.420 nan 0.000 0.270 149 P C -1.157 176.286 177.300 0.239 0.000 1.223 149 P CA -0.233 62.991 63.100 0.206 0.000 0.785 149 P CB 0.744 32.603 31.700 0.264 0.000 0.923 150 K N -0.044 120.455 120.400 0.166 0.000 2.542 150 K HA 0.599 4.919 4.320 -0.000 0.000 0.259 150 K C -0.716 175.694 176.600 -0.317 0.000 0.932 150 K CA -0.358 55.893 56.287 -0.061 0.000 0.820 150 K CB 1.614 34.088 32.500 -0.044 0.000 1.345 150 K HN 0.836 nan 8.250 nan 0.000 0.432 151 G N 2.000 110.337 108.800 -0.771 0.000 2.340 151 G HA2 0.149 4.109 3.960 -0.000 0.000 0.282 151 G HA3 0.149 4.109 3.960 -0.000 0.000 0.282 151 G C -2.010 172.245 174.900 -1.075 0.000 1.312 151 G CA -0.952 43.714 45.100 -0.723 0.000 0.942 151 G HN 0.612 nan 8.290 nan 0.000 0.495 152 R N 0.012 120.215 120.500 -0.495 0.000 2.584 152 R HA 0.636 4.976 4.340 -0.000 0.000 0.276 152 R C -1.635 174.673 176.300 0.013 0.000 1.046 152 R CA -0.564 55.404 56.100 -0.219 0.000 0.906 152 R CB 1.981 32.191 30.300 -0.151 0.000 1.215 152 R HN 0.771 nan 8.270 nan 0.000 0.449 153 E N 2.957 123.238 120.200 0.134 0.000 2.294 153 E HA 0.544 4.894 4.350 -0.000 0.000 0.272 153 E C -0.908 175.770 176.600 0.129 0.000 0.896 153 E CA 0.026 56.533 56.400 0.179 0.000 0.802 153 E CB 1.627 31.522 29.700 0.325 0.000 1.267 153 E HN 0.950 nan 8.360 nan 0.000 0.406 154 G N 1.756 110.609 108.800 0.089 0.000 2.422 154 G HA2 0.167 4.126 3.960 -0.000 0.000 0.607 154 G HA3 0.167 4.126 3.960 -0.000 0.000 0.607 154 G C -0.869 174.068 174.900 0.061 0.000 1.270 154 G CA -0.342 44.805 45.100 0.079 0.000 0.992 154 G HN 0.776 nan 8.290 nan 0.000 0.499 155 S N -1.728 114.010 115.700 0.064 0.000 2.656 155 S HA 0.934 5.404 4.470 -0.000 0.000 0.273 155 S C 0.727 175.363 174.600 0.059 0.000 1.168 155 S CA 1.351 59.581 58.200 0.050 0.000 0.817 155 S CB 1.021 64.242 63.200 0.035 0.000 1.146 155 S HN 3.015 nan 8.310 nan 0.000 0.475 156 G N 2.070 110.893 108.800 0.039 0.000 2.525 156 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.248 156 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.248 156 G C 0.282 175.192 174.900 0.017 0.000 1.238 156 G CA 0.540 45.662 45.100 0.037 0.000 0.926 156 G HN 0.654 nan 8.290 nan 0.000 0.574 157 Q N -0.963 118.843 119.800 0.010 0.000 2.297 157 Q HA 0.044 4.384 4.340 -0.000 0.000 0.204 157 Q C 1.968 177.809 176.000 -0.265 0.000 0.962 157 Q CA 1.591 57.325 55.803 -0.114 0.000 0.879 157 Q CB 0.119 28.779 28.738 -0.129 0.000 0.947 157 Q HN 0.665 nan 8.270 nan 0.000 0.462 158 Y N 0.718 121.026 120.300 0.013 0.000 2.485 158 Y HA 0.140 4.690 4.550 -0.000 0.000 0.260 158 Y C 0.622 176.538 175.900 0.028 0.000 1.173 158 Y CA -0.465 57.645 58.100 0.018 0.000 1.252 158 Y CB 0.370 38.838 38.460 0.014 0.000 1.123 158 Y HN 0.044 nan 8.280 nan 0.000 0.524 159 E N 2.939 123.192 120.200 0.088 0.000 2.465 159 E HA 0.013 4.363 4.350 -0.000 0.000 0.260 159 E C -0.507 176.135 176.600 0.070 0.000 0.980 159 E CA 0.018 56.464 56.400 0.077 0.000 0.927 159 E CB 0.379 30.104 29.700 0.042 0.000 0.934 159 E HN 0.345 nan 8.360 nan 0.000 0.459 160 K N 1.926 122.393 120.400 0.112 0.000 2.435 160 K HA 0.766 5.086 4.320 -0.000 0.000 0.251 160 K C -1.416 175.271 176.600 0.145 0.000 0.954 160 K CA -1.123 55.248 56.287 0.139 0.000 0.820 160 K CB 2.015 34.634 32.500 0.197 0.000 1.292 160 K HN 0.339 nan 8.250 nan 0.000 0.436 161 A N 2.128 125.005 122.820 0.095 0.000 2.374 161 A HA 0.858 5.178 4.320 -0.000 0.000 0.317 161 A C -1.287 176.333 177.584 0.060 0.000 1.094 161 A CA -0.875 51.136 52.037 -0.043 0.000 0.765 161 A CB 0.509 19.442 19.000 -0.111 0.000 1.268 161 A HN 0.735 nan 8.150 nan 0.000 0.438 162 F N -0.687 119.261 119.950 -0.004 0.000 2.619 162 F HA 0.772 5.299 4.527 -0.000 0.000 0.308 162 F C -1.241 174.553 175.800 -0.009 0.000 1.097 162 F CA -1.100 56.898 58.000 -0.004 0.000 0.953 162 F CB 1.256 40.257 39.000 0.001 0.000 1.287 162 F HN 0.460 nan 8.300 nan 0.000 0.446 163 D N -0.083 120.398 120.400 0.136 0.000 2.490 163 D HA 0.608 5.248 4.640 -0.000 0.000 0.232 163 D C -1.218 175.150 176.300 0.113 0.000 1.053 163 D CA -0.725 53.323 54.000 0.080 0.000 0.914 163 D CB 2.404 43.209 40.800 0.008 0.000 1.431 163 D HN 0.655 nan 8.370 nan 0.000 0.483 164 T N 0.502 115.106 114.554 0.082 0.000 2.779 164 T HA 0.323 4.673 4.350 -0.000 0.000 0.280 164 T C -0.470 174.224 174.700 -0.010 0.000 0.987 164 T CA -0.610 61.519 62.100 0.049 0.000 0.966 164 T CB 1.243 70.147 68.868 0.060 0.000 0.933 164 T HN 0.330 nan 8.240 nan 0.000 0.442 165 E N 3.585 123.767 120.200 -0.030 0.000 1.932 165 E HA 0.353 4.703 4.350 -0.000 0.000 0.275 165 E C -0.644 175.910 176.600 -0.077 0.000 1.159 165 E CA -0.452 55.902 56.400 -0.076 0.000 0.905 165 E CB -0.125 29.538 29.700 -0.061 0.000 1.059 165 E HN 0.388 nan 8.360 nan 0.000 0.400 166 V N 4.001 123.824 119.914 -0.151 0.000 2.581 166 V HA 0.513 4.633 4.120 -0.000 0.000 0.303 166 V C -0.710 175.189 176.094 -0.324 0.000 1.041 166 V CA -0.963 61.235 62.300 -0.170 0.000 0.907 166 V CB 0.846 32.582 31.823 -0.146 0.000 0.994 166 V HN 0.513 nan 8.190 nan 0.000 0.442 167 Y N 0.805 121.034 120.300 -0.119 0.000 2.524 167 Y HA 0.657 5.207 4.550 -0.000 0.000 0.347 167 Y C -0.107 175.629 175.900 -0.274 0.000 1.005 167 Y CA -0.646 57.394 58.100 -0.100 0.000 1.025 167 Y CB 2.230 40.712 38.460 0.038 0.000 1.275 167 Y HN 0.752 nan 8.280 nan 0.000 0.460 168 H N 0.385 119.468 119.070 0.021 0.000 2.567 168 H HA 0.427 4.983 4.556 -0.000 0.000 0.345 168 H C 0.950 176.213 175.328 -0.108 0.000 1.169 168 H CA -0.846 55.166 56.048 -0.060 0.000 1.227 168 H CB 1.637 31.304 29.762 -0.158 0.000 1.607 168 H HN 0.633 nan 8.280 nan 0.000 0.534 169 R N 1.509 122.074 120.500 0.110 0.000 2.096 169 R HA -0.156 4.184 4.340 -0.000 0.000 0.235 169 R C 1.402 177.713 176.300 0.018 0.000 1.127 169 R CA 1.888 58.012 56.100 0.040 0.000 0.968 169 R CB -0.304 30.041 30.300 0.075 0.000 0.861 169 R HN 0.697 nan 8.270 nan 0.000 0.440 170 F N 0.373 120.335 119.950 0.019 0.000 2.269 170 F HA 0.009 4.535 4.527 -0.000 0.000 0.301 170 F C 1.474 177.217 175.800 -0.095 0.000 1.082 170 F CA 1.023 58.993 58.000 -0.050 0.000 1.360 170 F CB -0.349 38.616 39.000 -0.058 0.000 1.041 170 F HN 0.037 nan 8.300 nan 0.000 0.512 171 E N 1.227 121.013 120.200 -0.691 0.000 2.046 171 E HA -0.069 4.281 4.350 -0.000 0.000 0.190 171 E C 2.300 178.717 176.600 -0.304 0.000 0.982 171 E CA 1.459 57.542 56.400 -0.529 0.000 0.800 171 E CB -0.209 29.251 29.700 -0.400 0.000 0.756 171 E HN 0.520 nan 8.360 nan 0.000 0.449 172 I N 1.170 121.552 120.570 -0.315 0.000 2.394 172 I HA -0.212 3.958 4.170 -0.000 0.000 0.251 172 I C 2.131 178.001 176.117 -0.411 0.000 1.136 172 I CA 1.028 62.005 61.300 -0.538 0.000 1.425 172 I CB -0.264 37.377 38.000 -0.598 0.000 1.079 172 I HN 0.090 nan 8.210 nan 0.000 0.425 173 E N 1.230 121.286 120.200 -0.240 0.000 2.072 173 E HA -0.220 4.130 4.350 -0.000 0.000 0.191 173 E C 2.331 178.864 176.600 -0.112 0.000 0.985 173 E CA 1.170 57.484 56.400 -0.145 0.000 0.801 173 E CB -0.056 29.603 29.700 -0.068 0.000 0.750 173 E HN 0.570 nan 8.360 nan 0.000 0.452 174 R N 0.479 120.878 120.500 -0.169 0.000 2.090 174 R HA -0.069 4.271 4.340 -0.000 0.000 0.228 174 R C 2.236 178.548 176.300 0.019 0.000 1.110 174 R CA 1.000 56.996 56.100 -0.174 0.000 0.973 174 R CB -0.504 29.447 30.300 -0.582 0.000 0.869 174 R HN 0.074 nan 8.270 nan 0.000 0.440 175 I N 1.884 122.454 120.570 0.000 0.000 2.353 175 I HA -0.046 4.124 4.170 -0.000 0.000 0.248 175 I C 2.344 178.495 176.117 0.057 0.000 1.119 175 I CA 0.907 62.314 61.300 0.179 0.000 1.417 175 I CB -0.304 37.789 38.000 0.155 0.000 1.078 175 I HN 0.297 nan 8.210 nan 0.000 0.421 176 A N 0.357 123.140 122.820 -0.062 0.000 1.892 176 A HA -0.290 4.030 4.320 -0.000 0.000 0.218 176 A C 2.510 180.190 177.584 0.160 0.000 1.188 176 A CA 2.107 54.153 52.037 0.014 0.000 0.631 176 A CB -0.743 18.244 19.000 -0.022 0.000 0.822 176 A HN 0.413 nan 8.150 nan 0.000 0.447 177 R N -0.736 119.841 120.500 0.127 0.000 2.096 177 R HA -0.119 4.221 4.340 -0.000 0.000 0.240 177 R C 2.029 178.390 176.300 0.102 0.000 1.139 177 R CA 1.729 57.914 56.100 0.142 0.000 0.952 177 R CB -0.367 30.031 30.300 0.163 0.000 0.854 177 R HN 0.508 nan 8.270 nan 0.000 0.436 178 I N 0.412 121.048 120.570 0.110 0.000 2.264 178 I HA -0.247 3.923 4.170 -0.000 0.000 0.248 178 I C 2.399 178.488 176.117 -0.047 0.000 1.111 178 I CA 1.426 62.753 61.300 0.044 0.000 1.382 178 I CB -1.264 36.757 38.000 0.035 0.000 1.060 178 I HN 0.242 nan 8.210 nan 0.000 0.418 179 A N 0.789 123.562 122.820 -0.078 0.000 1.858 179 A HA -0.217 4.103 4.320 -0.000 0.000 0.216 179 A C 2.182 179.571 177.584 -0.325 0.000 1.190 179 A CA 1.449 53.364 52.037 -0.204 0.000 0.617 179 A CB -1.061 17.786 19.000 -0.255 0.000 0.827 179 A HN 0.278 nan 8.150 nan 0.000 0.443 180 F N 0.413 120.179 119.950 -0.308 0.000 2.095 180 F HA -0.162 4.365 4.527 -0.000 0.000 0.298 180 F C 2.585 178.154 175.800 -0.385 0.000 1.104 180 F CA 1.706 59.392 58.000 -0.523 0.000 1.232 180 F CB -0.276 37.980 39.000 -1.239 0.000 0.987 180 F HN 0.179 nan 8.300 nan 0.000 0.475 181 E N 0.018 120.174 120.200 -0.073 0.000 2.085 181 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 181 E C 2.394 179.024 176.600 0.049 0.000 0.994 181 E CA 1.525 57.965 56.400 0.066 0.000 0.801 181 E CB -0.761 29.015 29.700 0.127 0.000 0.743 181 E HN 0.273 nan 8.360 nan 0.000 0.453 182 S N 0.782 116.495 115.700 0.022 0.000 2.368 182 S HA -0.089 4.381 4.470 -0.000 0.000 0.224 182 S C 2.054 176.660 174.600 0.010 0.000 1.029 182 S CA 0.964 59.219 58.200 0.092 0.000 0.988 182 S CB -0.154 63.045 63.200 -0.000 0.000 0.838 182 S HN 0.409 nan 8.310 nan 0.000 0.462 183 A N 1.814 124.570 122.820 -0.107 0.000 2.019 183 A HA -0.093 4.226 4.320 -0.000 0.000 0.219 183 A C 2.125 179.527 177.584 -0.304 0.000 1.164 183 A CA 1.091 53.030 52.037 -0.164 0.000 0.644 183 A CB -0.396 18.472 19.000 -0.220 0.000 0.805 183 A HN 0.376 nan 8.150 nan 0.000 0.449 184 R N -0.722 119.605 120.500 -0.289 0.000 2.075 184 R HA -0.094 4.246 4.340 -0.000 0.000 0.232 184 R C 1.864 178.074 176.300 -0.150 0.000 1.126 184 R CA 1.522 57.387 56.100 -0.391 0.000 0.963 184 R CB -0.221 30.028 30.300 -0.086 0.000 0.858 184 R HN 0.278 nan 8.270 nan 0.000 0.435 185 K N 0.020 120.397 120.400 -0.038 0.000 2.442 185 K HA -0.079 4.241 4.320 -0.000 0.000 0.198 185 K C 1.232 177.838 176.600 0.009 0.000 1.044 185 K CA 1.188 57.475 56.287 -0.001 0.000 0.948 185 K CB 0.125 32.633 32.500 0.014 0.000 0.762 185 K HN 0.099 nan 8.250 nan 0.000 0.472 186 R N -1.638 118.867 120.500 0.008 0.000 2.548 186 R HA 0.364 4.704 4.340 -0.000 0.000 0.107 186 R C 0.492 176.859 176.300 0.111 0.000 1.296 186 R CA -0.404 55.723 56.100 0.044 0.000 1.097 186 R CB 0.372 30.693 30.300 0.036 0.000 0.937 186 R HN -0.189 nan 8.270 nan 0.000 0.400 187 R N 0.263 120.830 120.500 0.112 0.000 2.600 187 R HA 0.238 4.578 4.340 -0.000 0.000 0.392 187 R C -0.855 175.592 176.300 0.244 0.000 1.032 187 R CA -0.012 56.196 56.100 0.181 0.000 1.139 187 R CB 0.677 31.035 30.300 0.097 0.000 1.400 187 R HN 0.525 nan 8.270 nan 0.000 0.566 188 H N 0.599 119.685 119.070 0.026 0.000 2.880 188 H HA -0.148 4.408 4.556 -0.000 0.000 0.304 188 H C -0.703 174.638 175.328 0.021 0.000 1.259 188 H CA 0.948 57.018 56.048 0.037 0.000 1.153 188 H CB -0.965 28.829 29.762 0.053 0.000 1.395 188 H HN 0.149 nan 8.280 nan 0.000 0.420 189 K N 0.638 121.066 120.400 0.046 0.000 2.615 189 K HA 0.569 4.889 4.320 -0.000 0.000 0.249 189 K C -1.375 175.182 176.600 -0.071 0.000 0.977 189 K CA -0.681 55.614 56.287 0.014 0.000 0.833 189 K CB 1.643 34.169 32.500 0.044 0.000 1.208 189 K HN 0.004 nan 8.250 nan 0.000 0.443 190 V N 3.396 123.222 119.914 -0.146 0.000 2.409 190 V HA 0.339 4.459 4.120 -0.000 0.000 0.291 190 V C -0.495 175.500 176.094 -0.165 0.000 1.020 190 V CA -0.541 61.601 62.300 -0.262 0.000 0.848 190 V CB 1.809 33.256 31.823 -0.627 0.000 0.990 190 V HN 0.788 nan 8.190 nan 0.000 0.430 191 T N 3.566 118.056 114.554 -0.106 0.000 2.801 191 T HA 0.224 4.574 4.350 -0.000 0.000 0.306 191 T C 0.158 174.807 174.700 -0.086 0.000 1.020 191 T CA -0.044 62.013 62.100 -0.071 0.000 0.948 191 T CB 1.051 69.931 68.868 0.019 0.000 0.962 191 T HN 0.612 nan 8.240 nan 0.000 0.465 192 S N 3.832 119.504 115.700 -0.046 0.000 2.499 192 S HA 0.431 4.901 4.470 -0.000 0.000 0.275 192 S C -0.046 174.606 174.600 0.087 0.000 1.257 192 S CA -0.798 57.473 58.200 0.119 0.000 1.050 192 S CB -0.176 63.209 63.200 0.309 0.000 0.937 192 S HN 0.399 nan 8.310 nan 0.000 0.490 193 I N 5.464 126.034 120.570 -0.001 0.000 2.359 193 I HA 0.519 4.688 4.170 -0.000 0.000 0.294 193 I C 0.204 176.227 176.117 -0.157 0.000 0.987 193 I CA -0.659 60.577 61.300 -0.106 0.000 1.225 193 I CB 1.180 39.072 38.000 -0.179 0.000 1.366 193 I HN 0.831 nan 8.210 nan 0.000 0.466 194 D N 4.623 124.966 120.400 -0.094 0.000 2.825 194 D HA 0.423 5.063 4.640 -0.000 0.000 0.327 194 D C -0.619 175.707 176.300 0.043 0.000 1.277 194 D CA -0.628 53.352 54.000 -0.035 0.000 0.950 194 D CB 1.008 41.810 40.800 0.004 0.000 1.438 194 D HN 0.017 nan 8.370 nan 0.000 0.526 195 K N -0.896 119.579 120.400 0.125 0.000 3.271 195 K HA 0.666 4.986 4.320 -0.000 0.000 0.192 195 K C -0.026 176.568 176.600 -0.011 0.000 1.108 195 K CA -0.126 56.162 56.287 0.002 0.000 0.902 195 K CB 0.305 32.818 32.500 0.021 0.000 0.889 195 K HN 0.487 nan 8.250 nan 0.000 0.520 196 A N 0.547 123.469 122.820 0.170 0.000 2.238 196 A HA -0.062 4.258 4.320 -0.000 0.000 0.208 196 A C 1.268 178.899 177.584 0.078 0.000 1.177 196 A CA 0.615 52.746 52.037 0.156 0.000 0.804 196 A CB -0.720 18.401 19.000 0.202 0.000 0.823 196 A HN 0.710 nan 8.150 nan 0.000 0.482 197 N N 0.685 119.328 118.700 -0.096 0.000 2.022 197 N HA -0.159 4.581 4.740 -0.000 0.000 0.195 197 N C 1.465 176.929 175.510 -0.077 0.000 1.063 197 N CA 1.888 54.865 53.050 -0.121 0.000 0.851 197 N CB -0.648 37.677 38.487 -0.270 0.000 1.050 197 N HN 0.289 nan 8.380 nan 0.000 0.425 198 V N -0.473 119.376 119.914 -0.108 0.000 2.649 198 V HA 0.142 4.262 4.120 -0.000 0.000 0.248 198 V C 1.274 177.358 176.094 -0.016 0.000 1.054 198 V CA 0.677 62.943 62.300 -0.057 0.000 1.073 198 V CB -0.773 31.012 31.823 -0.064 0.000 0.699 198 V HN 0.186 nan 8.190 nan 0.000 0.463 199 L N 1.609 122.833 121.223 0.002 0.000 2.265 199 L HA 0.311 4.651 4.340 -0.000 0.000 0.288 199 L C 1.462 178.359 176.870 0.045 0.000 1.058 199 L CA -0.321 54.539 54.840 0.032 0.000 0.809 199 L CB 1.430 43.527 42.059 0.063 0.000 1.179 199 L HN 0.186 nan 8.230 nan 0.000 0.429 200 Q N 1.424 121.247 119.800 0.038 0.000 2.084 200 Q HA -0.148 4.192 4.340 -0.000 0.000 0.202 200 Q C 2.174 178.215 176.000 0.068 0.000 0.978 200 Q CA 1.923 57.752 55.803 0.043 0.000 0.844 200 Q CB -0.094 28.661 28.738 0.028 0.000 0.898 200 Q HN 0.891 nan 8.270 nan 0.000 0.426 201 S N -0.461 115.287 115.700 0.081 0.000 2.423 201 S HA -0.028 4.442 4.470 -0.000 0.000 0.231 201 S C 2.109 176.815 174.600 0.176 0.000 1.014 201 S CA 1.150 59.431 58.200 0.134 0.000 0.965 201 S CB -0.094 63.201 63.200 0.159 0.000 0.785 201 S HN 0.096 nan 8.310 nan 0.000 0.495 202 S N 1.260 117.043 115.700 0.138 0.000 2.436 202 S HA 0.278 4.748 4.470 -0.000 0.000 0.228 202 S C 1.622 176.326 174.600 0.173 0.000 1.014 202 S CA 0.499 58.791 58.200 0.155 0.000 0.950 202 S CB -0.390 62.884 63.200 0.123 0.000 0.784 202 S HN 0.534 nan 8.310 nan 0.000 0.504 203 I N 1.020 121.664 120.570 0.123 0.000 2.252 203 I HA -0.142 4.028 4.170 -0.000 0.000 0.245 203 I C 2.231 178.407 176.117 0.099 0.000 1.102 203 I CA 0.918 62.275 61.300 0.095 0.000 1.385 203 I CB -0.221 37.816 38.000 0.061 0.000 1.064 203 I HN 0.271 nan 8.210 nan 0.000 0.414 204 L N 0.233 121.521 121.223 0.108 0.000 1.994 204 L HA -0.259 4.081 4.340 -0.000 0.000 0.208 204 L C 2.505 179.432 176.870 0.096 0.000 1.071 204 L CA 1.850 56.741 54.840 0.084 0.000 0.745 204 L CB -0.623 41.482 42.059 0.077 0.000 0.892 204 L HN 0.553 nan 8.230 nan 0.000 0.431 205 W N 1.387 122.666 121.300 -0.035 0.000 2.283 205 W HA -0.398 4.262 4.660 -0.000 0.000 0.335 205 W C 2.720 179.237 176.519 -0.003 0.000 1.313 205 W CA 2.615 59.926 57.345 -0.058 0.000 1.263 205 W CB -0.614 28.799 29.460 -0.080 0.000 1.141 205 W HN 0.214 nan 8.180 nan 0.000 0.468 206 R N 0.477 121.177 120.500 0.332 0.000 2.113 206 R HA -0.263 4.077 4.340 -0.000 0.000 0.231 206 R C 2.459 178.795 176.300 0.060 0.000 1.129 206 R CA 2.683 58.881 56.100 0.163 0.000 0.915 206 R CB -1.393 28.907 30.300 -0.000 0.000 0.837 206 R HN 0.252 nan 8.270 nan 0.000 0.430 207 E N -0.344 119.871 120.200 0.026 0.000 2.239 207 E HA -0.313 4.037 4.350 -0.000 0.000 0.240 207 E C 1.856 178.459 176.600 0.004 0.000 1.079 207 E CA 2.814 59.222 56.400 0.014 0.000 0.991 207 E CB -0.370 29.339 29.700 0.015 0.000 0.863 207 E HN 0.501 nan 8.360 nan 0.000 0.491 208 I N 0.053 120.603 120.570 -0.034 0.000 2.394 208 I HA -0.208 3.961 4.170 -0.000 0.000 0.251 208 I C 2.358 178.428 176.117 -0.078 0.000 1.136 208 I CA 0.503 61.758 61.300 -0.074 0.000 1.425 208 I CB -0.175 37.743 38.000 -0.135 0.000 1.079 208 I HN 0.126 nan 8.210 nan 0.000 0.425 209 V N 1.336 121.208 119.914 -0.071 0.000 2.407 209 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 209 V C 2.083 178.247 176.094 0.116 0.000 1.055 209 V CA 1.783 64.100 62.300 0.028 0.000 1.049 209 V CB -0.755 31.142 31.823 0.122 0.000 0.662 209 V HN 0.459 nan 8.190 nan 0.000 0.455 210 N N -0.068 118.710 118.700 0.130 0.000 2.331 210 N HA -0.110 4.630 4.740 -0.000 0.000 0.180 210 N C 1.788 177.324 175.510 0.043 0.000 1.019 210 N CA 1.004 54.131 53.050 0.127 0.000 0.881 210 N CB -0.102 38.465 38.487 0.133 0.000 0.972 210 N HN 0.622 nan 8.380 nan 0.000 0.435 211 E N 0.313 120.518 120.200 0.009 0.000 2.028 211 E HA -0.080 4.270 4.350 -0.000 0.000 0.191 211 E C 1.586 178.155 176.600 -0.051 0.000 0.988 211 E CA 0.648 57.037 56.400 -0.018 0.000 0.799 211 E CB -0.056 29.631 29.700 -0.022 0.000 0.755 211 E HN 0.129 nan 8.360 nan 0.000 0.447 212 I N 1.528 122.056 120.570 -0.070 0.000 2.264 212 I HA -0.238 3.932 4.170 -0.000 0.000 0.248 212 I C 2.297 178.271 176.117 -0.239 0.000 1.111 212 I CA 1.087 62.319 61.300 -0.113 0.000 1.382 212 I CB -0.729 37.214 38.000 -0.095 0.000 1.060 212 I HN 0.045 nan 8.210 nan 0.000 0.418 213 A N -0.272 122.371 122.820 -0.296 0.000 2.024 213 A HA -0.242 4.078 4.320 -0.000 0.000 0.220 213 A C 2.398 179.899 177.584 -0.139 0.000 1.164 213 A CA 2.197 54.009 52.037 -0.377 0.000 0.643 213 A CB -1.336 17.635 19.000 -0.048 0.000 0.806 213 A HN 0.557 nan 8.150 nan 0.000 0.451 214 T N -1.695 112.807 114.554 -0.086 0.000 2.929 214 T HA -0.127 4.223 4.350 -0.000 0.000 0.271 214 T C 1.306 175.948 174.700 -0.097 0.000 1.085 214 T CA 1.453 63.519 62.100 -0.058 0.000 1.125 214 T CB -0.439 68.403 68.868 -0.043 0.000 0.874 214 T HN 0.694 nan 8.240 nan 0.000 0.494 215 E N -0.010 120.095 120.200 -0.158 0.000 2.427 215 E HA 0.029 4.379 4.350 -0.000 0.000 0.196 215 E C -0.479 175.811 176.600 -0.516 0.000 1.028 215 E CA 0.405 56.607 56.400 -0.331 0.000 0.864 215 E CB -0.013 29.427 29.700 -0.432 0.000 0.813 215 E HN 0.694 nan 8.360 nan 0.000 0.514 216 Y N 0.455 120.636 120.300 -0.199 0.000 2.658 216 Y HA 0.204 4.754 4.550 -0.000 0.000 0.362 216 Y C -1.781 174.114 175.900 -0.008 0.000 1.017 216 Y CA -2.306 55.734 58.100 -0.099 0.000 1.134 216 Y CB 0.960 39.339 38.460 -0.135 0.000 1.144 216 Y HN -0.000 nan 8.280 nan 0.000 0.655 217 P HA -0.155 nan 4.420 nan 0.000 0.221 217 P C 0.768 178.150 177.300 0.137 0.000 1.150 217 P CA 1.516 64.671 63.100 0.091 0.000 0.800 217 P CB 0.424 32.149 31.700 0.041 0.000 0.787 218 D N -0.391 120.120 120.400 0.184 0.000 2.355 218 D HA -0.005 4.635 4.640 -0.000 0.000 0.218 218 D C 0.351 176.863 176.300 0.352 0.000 1.004 218 D CA 0.212 54.348 54.000 0.226 0.000 0.880 218 D CB -0.119 40.828 40.800 0.244 0.000 0.911 218 D HN 0.040 nan 8.370 nan 0.000 0.528 219 V N 1.304 121.423 119.914 0.341 0.000 2.398 219 V HA 0.143 4.263 4.120 -0.000 0.000 0.286 219 V C 0.214 176.462 176.094 0.257 0.000 1.026 219 V CA -0.997 61.497 62.300 0.324 0.000 0.868 219 V CB 1.816 33.846 31.823 0.344 0.000 0.982 219 V HN 0.084 nan 8.190 nan 0.000 0.443 220 E N 3.762 124.069 120.200 0.179 0.000 2.354 220 E HA 0.411 4.761 4.350 -0.000 0.000 0.269 220 E C -1.351 175.301 176.600 0.088 0.000 1.036 220 E CA -0.611 55.861 56.400 0.120 0.000 0.876 220 E CB 1.478 31.225 29.700 0.079 0.000 1.009 220 E HN 0.527 nan 8.360 nan 0.000 0.416 221 L N 3.716 124.983 121.223 0.072 0.000 2.356 221 L HA 0.687 5.027 4.340 -0.000 0.000 0.277 221 L C -1.392 175.417 176.870 -0.101 0.000 0.996 221 L CA -0.258 54.576 54.840 -0.009 0.000 0.822 221 L CB 1.567 43.679 42.059 0.089 0.000 1.256 221 L HN 0.585 nan 8.230 nan 0.000 0.413 222 A N 3.412 126.133 122.820 -0.165 0.000 2.384 222 A HA 0.789 5.109 4.320 -0.000 0.000 0.312 222 A C -1.259 176.128 177.584 -0.329 0.000 1.113 222 A CA -0.591 51.342 52.037 -0.173 0.000 0.779 222 A CB 1.027 20.004 19.000 -0.038 0.000 1.307 222 A HN 0.807 nan 8.150 nan 0.000 0.436 223 H N 0.355 119.427 119.070 0.003 0.000 2.524 223 H HA 0.660 5.216 4.556 -0.000 0.000 0.353 223 H C -0.876 174.381 175.328 -0.118 0.000 1.136 223 H CA -0.293 55.736 56.048 -0.033 0.000 1.193 223 H CB 1.838 31.581 29.762 -0.032 0.000 1.558 223 H HN 0.732 nan 8.280 nan 0.000 0.515 224 M N 2.387 121.966 119.600 -0.036 0.000 2.421 224 M HA 0.279 4.759 4.480 -0.000 0.000 0.287 224 M C -1.566 174.623 176.300 -0.184 0.000 1.183 224 M CA -0.779 54.428 55.300 -0.155 0.000 0.916 224 M CB 2.022 34.600 32.600 -0.035 0.000 1.701 224 M HN 0.339 nan 8.290 nan 0.000 0.470 225 Y N 2.342 122.601 120.300 -0.067 0.000 2.299 225 Y HA 0.151 4.701 4.550 -0.000 0.000 0.335 225 Y C 1.047 176.790 175.900 -0.262 0.000 1.287 225 Y CA -0.218 57.783 58.100 -0.166 0.000 1.424 225 Y CB 0.181 38.559 38.460 -0.136 0.000 1.326 225 Y HN 0.723 nan 8.280 nan 0.000 0.567 226 I N 1.399 121.800 120.570 -0.282 0.000 2.335 226 I HA -0.273 3.897 4.170 -0.000 0.000 0.251 226 I C 1.642 177.614 176.117 -0.240 0.000 1.129 226 I CA 1.824 62.849 61.300 -0.458 0.000 1.402 226 I CB -0.527 36.854 38.000 -1.032 0.000 1.069 226 I HN 0.767 nan 8.210 nan 0.000 0.424 227 D N -1.103 119.210 120.400 -0.145 0.000 2.213 227 D HA -0.118 4.522 4.640 -0.000 0.000 0.205 227 D C 1.734 178.016 176.300 -0.029 0.000 0.961 227 D CA 1.064 55.015 54.000 -0.081 0.000 0.853 227 D CB -1.155 39.605 40.800 -0.066 0.000 0.967 227 D HN 0.405 nan 8.370 nan 0.000 0.496 228 N N 0.736 119.443 118.700 0.013 0.000 2.188 228 N HA -0.027 4.713 4.740 -0.000 0.000 0.184 228 N C 1.833 177.357 175.510 0.024 0.000 1.018 228 N CA 1.554 54.621 53.050 0.029 0.000 0.858 228 N CB -0.124 38.391 38.487 0.048 0.000 0.989 228 N HN 0.256 nan 8.380 nan 0.000 0.426 229 A N 0.046 122.852 122.820 -0.023 0.000 1.969 229 A HA -0.078 4.242 4.320 -0.000 0.000 0.218 229 A C 2.173 179.719 177.584 -0.062 0.000 1.169 229 A CA 1.415 53.417 52.037 -0.058 0.000 0.635 229 A CB -0.779 18.103 19.000 -0.197 0.000 0.810 229 A HN 0.204 nan 8.150 nan 0.000 0.445 230 T N 0.147 114.659 114.554 -0.069 0.000 2.867 230 T HA -0.085 4.264 4.350 -0.000 0.000 0.268 230 T C 1.873 176.560 174.700 -0.021 0.000 1.057 230 T CA 1.622 63.690 62.100 -0.054 0.000 1.136 230 T CB -0.274 68.560 68.868 -0.057 0.000 0.874 230 T HN 0.473 nan 8.240 nan 0.000 0.466 231 M N 0.436 120.035 119.600 -0.002 0.000 2.193 231 M HA 0.016 4.496 4.480 -0.000 0.000 0.265 231 M C 2.463 178.780 176.300 0.028 0.000 1.071 231 M CA 1.037 56.342 55.300 0.009 0.000 1.140 231 M CB -0.289 32.317 32.600 0.010 0.000 1.369 231 M HN 0.053 nan 8.290 nan 0.000 0.423 232 Q N 0.369 120.213 119.800 0.073 0.000 2.230 232 Q HA -0.016 4.324 4.340 -0.000 0.000 0.202 232 Q C 2.071 178.167 176.000 0.161 0.000 0.963 232 Q CA 0.967 56.842 55.803 0.120 0.000 0.866 232 Q CB -0.208 28.670 28.738 0.233 0.000 0.931 232 Q HN 0.393 nan 8.270 nan 0.000 0.452 233 L N 0.234 121.546 121.223 0.148 0.000 2.201 233 L HA -0.083 4.257 4.340 -0.000 0.000 0.212 233 L C 2.051 178.898 176.870 -0.038 0.000 1.105 233 L CA 1.275 56.149 54.840 0.056 0.000 0.775 233 L CB -0.769 41.265 42.059 -0.043 0.000 0.913 233 L HN 0.187 nan 8.230 nan 0.000 0.440 234 I N -1.313 119.246 120.570 -0.018 0.000 2.585 234 I HA -0.178 3.992 4.170 -0.000 0.000 0.254 234 I C 2.488 178.594 176.117 -0.017 0.000 1.129 234 I CA 0.534 61.818 61.300 -0.027 0.000 1.455 234 I CB -0.057 37.934 38.000 -0.015 0.000 1.111 234 I HN 0.182 nan 8.210 nan 0.000 0.433 235 K N 0.491 120.886 120.400 -0.009 0.000 2.044 235 K HA -0.124 4.196 4.320 -0.000 0.000 0.204 235 K C -0.057 176.529 176.600 -0.023 0.000 1.045 235 K CA 1.404 57.684 56.287 -0.013 0.000 0.951 235 K CB 0.292 32.784 32.500 -0.013 0.000 0.738 235 K HN 0.066 nan 8.250 nan 0.000 0.443 236 D N 0.006 120.381 120.400 -0.042 0.000 2.381 236 D HA 0.170 4.810 4.640 -0.000 0.000 0.245 236 D C -2.200 174.045 176.300 -0.092 0.000 1.297 236 D CA -1.764 52.197 54.000 -0.065 0.000 0.931 236 D CB 1.716 42.457 40.800 -0.099 0.000 1.334 236 D HN -0.027 nan 8.370 nan 0.000 0.535 237 P HA -0.067 nan 4.420 nan 0.000 0.234 237 P C 0.888 178.210 177.300 0.036 0.000 1.167 237 P CA 0.488 63.565 63.100 -0.038 0.000 0.763 237 P CB 0.142 31.653 31.700 -0.316 0.000 0.835 238 S N -0.657 115.050 115.700 0.011 0.000 2.593 238 S HA -0.049 4.421 4.470 -0.000 0.000 0.217 238 S C 1.794 176.360 174.600 -0.057 0.000 0.966 238 S CA -0.176 58.053 58.200 0.049 0.000 0.914 238 S CB -0.836 62.396 63.200 0.053 0.000 0.776 238 S HN 0.333 nan 8.310 nan 0.000 0.523 239 Q N -0.426 119.231 119.800 -0.239 0.000 2.424 239 Q HA 0.262 4.602 4.340 -0.000 0.000 0.204 239 Q C -0.610 175.205 176.000 -0.309 0.000 0.933 239 Q CA 0.069 55.653 55.803 -0.365 0.000 0.929 239 Q CB -0.228 28.136 28.738 -0.622 0.000 1.037 239 Q HN 0.547 nan 8.270 nan 0.000 0.511 240 F N 1.061 121.005 119.950 -0.011 0.000 2.422 240 F HA 0.307 4.834 4.527 -0.000 0.000 0.333 240 F C 0.609 176.405 175.800 -0.006 0.000 1.095 240 F CA -1.354 56.632 58.000 -0.023 0.000 1.038 240 F CB 1.642 40.617 39.000 -0.041 0.000 1.156 240 F HN -0.088 nan 8.300 nan 0.000 0.483 241 D N 0.813 121.324 120.400 0.185 0.000 2.855 241 D HA 0.145 4.785 4.640 -0.000 0.000 0.257 241 D C -0.547 175.785 176.300 0.053 0.000 1.542 241 D CA 0.707 54.764 54.000 0.096 0.000 1.164 241 D CB 0.257 41.091 40.800 0.056 0.000 1.004 241 D HN 0.094 nan 8.370 nan 0.000 0.293 242 V N 2.538 122.448 119.914 -0.008 0.000 2.407 242 V HA 0.337 4.457 4.120 -0.000 0.000 0.278 242 V C -0.030 176.004 176.094 -0.101 0.000 1.037 242 V CA -0.540 61.719 62.300 -0.068 0.000 0.900 242 V CB 1.223 32.967 31.823 -0.133 0.000 0.983 242 V HN 0.184 nan 8.190 nan 0.000 0.459 243 L N 5.866 127.017 121.223 -0.120 0.000 2.264 243 L HA 0.488 4.827 4.340 -0.000 0.000 0.289 243 L C -0.229 176.583 176.870 -0.096 0.000 1.044 243 L CA -0.225 54.521 54.840 -0.156 0.000 0.807 243 L CB 1.194 43.124 42.059 -0.216 0.000 1.192 243 L HN 0.447 nan 8.230 nan 0.000 0.425 244 L N 3.999 125.188 121.223 -0.057 0.000 2.257 244 L HA 0.489 4.829 4.340 -0.000 0.000 0.290 244 L C -0.924 176.032 176.870 0.143 0.000 1.044 244 L CA -0.151 54.728 54.840 0.065 0.000 0.810 244 L CB 0.935 43.048 42.059 0.090 0.000 1.193 244 L HN 0.780 nan 8.230 nan 0.000 0.425 245 C N 1.684 121.065 119.300 0.136 0.000 2.802 245 C HA 0.538 4.998 4.460 -0.000 0.000 0.307 245 C C 0.618 175.523 174.990 -0.143 0.000 1.222 245 C CA -0.969 58.019 59.018 -0.049 0.000 1.580 245 C CB 1.751 29.471 27.740 -0.034 0.000 2.119 245 C HN 0.872 nan 8.230 nan 0.000 0.479 246 S N 1.620 116.940 115.700 -0.634 0.000 2.617 246 S HA 0.064 4.534 4.470 -0.000 0.000 0.255 246 S C 1.054 175.551 174.600 -0.171 0.000 1.318 246 S CA 0.332 58.241 58.200 -0.484 0.000 0.978 246 S CB 0.317 63.076 63.200 -0.734 0.000 0.961 246 S HN 0.811 nan 8.310 nan 0.000 0.582 247 N N -0.014 118.642 118.700 -0.074 0.000 2.039 247 N HA -0.108 4.632 4.740 -0.000 0.000 0.193 247 N C 1.628 176.926 175.510 -0.352 0.000 1.044 247 N CA 1.667 54.635 53.050 -0.137 0.000 0.847 247 N CB -1.024 37.368 38.487 -0.159 0.000 1.030 247 N HN 0.618 nan 8.380 nan 0.000 0.422 248 L N 0.204 121.063 121.223 -0.607 0.000 1.994 248 L HA -0.025 4.315 4.340 -0.000 0.000 0.208 248 L C 1.994 178.768 176.870 -0.159 0.000 1.071 248 L CA 1.624 56.145 54.840 -0.533 0.000 0.745 248 L CB -1.118 40.559 42.059 -0.636 0.000 0.892 248 L HN 0.024 nan 8.230 nan 0.000 0.431 249 F N 0.297 120.136 119.950 -0.184 0.000 2.216 249 F HA -0.020 4.507 4.527 -0.000 0.000 0.300 249 F C 2.502 178.222 175.800 -0.133 0.000 1.085 249 F CA 0.858 58.760 58.000 -0.163 0.000 1.326 249 F CB -1.819 37.044 39.000 -0.229 0.000 1.027 249 F HN 0.229 nan 8.300 nan 0.000 0.497 250 G N -1.052 107.771 108.800 0.039 0.000 2.464 250 G HA2 -0.202 3.757 3.960 -0.000 0.000 0.217 250 G HA3 -0.202 3.757 3.960 -0.000 0.000 0.217 250 G C 1.480 176.396 174.900 0.027 0.000 1.138 250 G CA 0.707 45.816 45.100 0.014 0.000 0.793 250 G HN 0.256 nan 8.290 nan 0.000 0.539 251 D N 0.952 121.378 120.400 0.044 0.000 2.117 251 D HA -0.079 4.561 4.640 -0.000 0.000 0.197 251 D C 2.507 178.846 176.300 0.065 0.000 0.987 251 D CA 0.631 54.680 54.000 0.082 0.000 0.829 251 D CB -0.164 40.732 40.800 0.160 0.000 0.961 251 D HN 0.362 nan 8.370 nan 0.000 0.460 252 I N -0.030 120.581 120.570 0.069 0.000 2.233 252 I HA -0.201 3.969 4.170 -0.000 0.000 0.243 252 I C 2.479 178.603 176.117 0.012 0.000 1.093 252 I CA 0.573 61.903 61.300 0.051 0.000 1.380 252 I CB -0.100 37.944 38.000 0.072 0.000 1.067 252 I HN 0.031 nan 8.210 nan 0.000 0.413 253 L N 0.292 121.513 121.223 -0.005 0.000 2.179 253 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 253 L C 2.796 179.637 176.870 -0.047 0.000 1.096 253 L CA 1.211 56.020 54.840 -0.052 0.000 0.779 253 L CB -0.438 41.563 42.059 -0.097 0.000 0.922 253 L HN 0.356 nan 8.230 nan 0.000 0.443 254 S N -1.054 114.634 115.700 -0.021 0.000 2.402 254 S HA -0.183 4.287 4.470 -0.000 0.000 0.229 254 S C 1.487 176.088 174.600 0.001 0.000 1.021 254 S CA 1.266 59.459 58.200 -0.011 0.000 0.974 254 S CB -0.259 62.943 63.200 0.003 0.000 0.800 254 S HN 0.336 nan 8.310 nan 0.000 0.484 255 D N 1.403 121.807 120.400 0.006 0.000 2.123 255 D HA 0.000 4.640 4.640 -0.000 0.000 0.200 255 D C 1.988 178.288 176.300 0.001 0.000 0.976 255 D CA 1.076 55.083 54.000 0.011 0.000 0.831 255 D CB -0.464 40.346 40.800 0.017 0.000 0.974 255 D HN 0.634 nan 8.370 nan 0.000 0.469 256 E N -0.142 120.049 120.200 -0.016 0.000 2.085 256 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 256 E C 1.889 178.457 176.600 -0.053 0.000 0.994 256 E CA 0.918 57.298 56.400 -0.034 0.000 0.801 256 E CB 0.069 29.739 29.700 -0.051 0.000 0.743 256 E HN 0.232 nan 8.360 nan 0.000 0.453 257 C N 0.271 119.535 119.300 -0.058 0.000 2.429 257 C HA -0.066 4.394 4.460 -0.000 0.000 0.277 257 C C 2.840 177.837 174.990 0.012 0.000 1.262 257 C CA 0.807 59.787 59.018 -0.064 0.000 1.733 257 C CB -1.066 26.647 27.740 -0.044 0.000 2.010 257 C HN 0.575 nan 8.230 nan 0.000 0.483 258 A N 0.065 122.906 122.820 0.035 0.000 1.908 258 A HA -0.248 4.072 4.320 -0.000 0.000 0.218 258 A C 2.066 179.697 177.584 0.078 0.000 1.181 258 A CA 2.283 54.362 52.037 0.070 0.000 0.627 258 A CB -0.602 18.431 19.000 0.055 0.000 0.818 258 A HN 0.504 nan 8.150 nan 0.000 0.445 259 M N 0.809 120.436 119.600 0.045 0.000 2.132 259 M HA -0.066 4.414 4.480 -0.000 0.000 0.263 259 M C 1.895 178.236 176.300 0.069 0.000 1.065 259 M CA 1.866 57.194 55.300 0.046 0.000 1.122 259 M CB -0.821 31.791 32.600 0.020 0.000 1.365 259 M HN 0.572 nan 8.290 nan 0.000 0.411 260 I N -2.265 118.329 120.570 0.040 0.000 2.830 260 I HA -0.071 4.099 4.170 -0.000 0.000 0.263 260 I C 1.818 178.109 176.117 0.290 0.000 1.230 260 I CA 1.470 62.800 61.300 0.051 0.000 1.480 260 I CB -1.494 36.404 38.000 -0.170 0.000 1.095 260 I HN 0.392 nan 8.210 nan 0.000 0.455 261 T N -1.310 113.451 114.554 0.346 0.000 2.867 261 T HA 0.090 4.440 4.350 -0.000 0.000 0.268 261 T C 1.862 176.730 174.700 0.279 0.000 1.057 261 T CA 1.140 63.486 62.100 0.411 0.000 1.136 261 T CB -0.660 68.383 68.868 0.291 0.000 0.874 261 T HN 0.774 nan 8.240 nan 0.000 0.466 262 G N 0.513 109.445 108.800 0.220 0.000 2.205 262 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.261 262 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.261 262 G C 1.201 176.229 174.900 0.214 0.000 0.980 262 G CA 1.126 46.349 45.100 0.205 0.000 0.632 262 G HN 1.201 nan 8.290 nan 0.000 0.533 263 S N -1.552 114.277 115.700 0.214 0.000 2.694 263 S HA 0.476 4.946 4.470 -0.000 0.000 0.225 263 S C 1.855 176.539 174.600 0.140 0.000 1.012 263 S CA 1.366 59.690 58.200 0.208 0.000 0.896 263 S CB -0.040 63.295 63.200 0.224 0.000 0.838 263 S HN 1.052 nan 8.310 nan 0.000 0.604 264 M N 0.223 119.902 119.600 0.132 0.000 2.804 264 M HA -0.219 4.261 4.480 -0.000 0.000 0.147 264 M C 1.635 177.988 176.300 0.088 0.000 0.698 264 M CA 1.742 57.102 55.300 0.100 0.000 0.560 264 M CB -2.146 30.500 32.600 0.077 0.000 2.062 264 M HN 0.580 nan 8.290 nan 0.000 0.258 265 G N -0.251 108.598 108.800 0.082 0.000 2.653 265 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.212 265 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.212 265 G C 1.020 175.965 174.900 0.075 0.000 1.138 265 G CA 1.008 46.151 45.100 0.071 0.000 0.782 265 G HN 0.606 nan 8.290 nan 0.000 0.535 266 M N -0.036 119.619 119.600 0.091 0.000 2.371 266 M HA 0.439 4.919 4.480 -0.000 0.000 0.246 266 M C -0.145 176.214 176.300 0.098 0.000 1.103 266 M CA 0.034 55.387 55.300 0.088 0.000 1.010 266 M CB 0.255 32.916 32.600 0.102 0.000 1.457 266 M HN -0.110 nan 8.290 nan 0.000 0.486 267 L N 2.579 123.862 121.223 0.100 0.000 2.325 267 L HA 0.543 4.883 4.340 -0.000 0.000 0.279 267 L C -2.274 174.650 176.870 0.090 0.000 1.054 267 L CA -2.064 52.840 54.840 0.107 0.000 0.804 267 L CB 0.695 42.815 42.059 0.102 0.000 1.200 267 L HN 0.021 nan 8.230 nan 0.000 0.436 268 P HA 0.340 nan 4.420 nan 0.000 0.286 268 P C -1.261 176.085 177.300 0.077 0.000 1.292 268 P CA -0.673 62.482 63.100 0.093 0.000 0.842 268 P CB 2.066 33.834 31.700 0.112 0.000 1.207 269 S N -1.039 114.700 115.700 0.066 0.000 2.536 269 S HA 0.744 5.214 4.470 -0.000 0.000 0.271 269 S C -1.651 172.936 174.600 -0.022 0.000 1.134 269 S CA -0.620 57.589 58.200 0.015 0.000 0.897 269 S CB 0.726 63.917 63.200 -0.016 0.000 1.094 269 S HN 0.646 nan 8.310 nan 0.000 0.473 270 A N 2.381 125.137 122.820 -0.108 0.000 2.401 270 A HA 0.855 5.175 4.320 -0.000 0.000 0.310 270 A C -0.745 176.620 177.584 -0.366 0.000 1.075 270 A CA -0.665 51.168 52.037 -0.339 0.000 0.746 270 A CB 1.820 20.656 19.000 -0.274 0.000 1.277 270 A HN 0.790 nan 8.150 nan 0.000 0.425 271 S N 1.350 116.766 115.700 -0.473 0.000 2.552 271 S HA 0.647 5.117 4.470 -0.000 0.000 0.314 271 S C -0.692 173.673 174.600 -0.392 0.000 1.099 271 S CA -0.355 57.635 58.200 -0.351 0.000 1.070 271 S CB 0.672 63.727 63.200 -0.242 0.000 0.998 271 S HN 0.563 nan 8.310 nan 0.000 0.474 272 L N 3.247 124.238 121.223 -0.387 0.000 2.333 272 L HA 0.611 4.951 4.340 -0.000 0.000 0.269 272 L C -0.032 176.595 176.870 -0.405 0.000 1.010 272 L CA -0.983 53.654 54.840 -0.339 0.000 0.818 272 L CB 1.660 43.528 42.059 -0.318 0.000 1.306 272 L HN 0.658 nan 8.230 nan 0.000 0.430 273 N N -0.870 117.732 118.700 -0.163 0.000 2.563 273 N HA 0.150 4.890 4.740 -0.000 0.000 0.288 273 N C 0.208 175.771 175.510 0.088 0.000 1.246 273 N CA -0.678 52.323 53.050 -0.081 0.000 0.946 273 N CB 0.632 39.207 38.487 0.146 0.000 1.213 273 N HN 0.412 nan 8.380 nan 0.000 0.578 274 E N -0.920 119.497 120.200 0.363 0.000 2.418 274 E HA -0.036 4.314 4.350 -0.000 0.000 0.197 274 E C 0.715 177.436 176.600 0.201 0.000 1.026 274 E CA 0.990 57.594 56.400 0.341 0.000 0.862 274 E CB -0.136 29.780 29.700 0.361 0.000 0.799 274 E HN 0.668 nan 8.360 nan 0.000 0.518 275 Q N -1.602 118.303 119.800 0.176 0.000 2.425 275 Q HA 0.197 4.537 4.340 -0.000 0.000 0.204 275 Q C 0.922 177.015 176.000 0.155 0.000 0.933 275 Q CA 0.478 56.371 55.803 0.150 0.000 0.939 275 Q CB 0.674 29.494 28.738 0.137 0.000 1.044 275 Q HN 0.336 nan 8.270 nan 0.000 0.513 276 G N 1.063 109.954 108.800 0.152 0.000 2.176 276 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.232 276 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.232 276 G C -0.239 174.758 174.900 0.162 0.000 0.986 276 G CA -0.282 44.903 45.100 0.143 0.000 0.643 276 G HN 0.375 nan 8.290 nan 0.000 0.522 277 F N 2.147 122.110 119.950 0.022 0.000 2.456 277 F HA 0.594 5.121 4.527 -0.000 0.000 0.358 277 F C 0.713 176.466 175.800 -0.079 0.000 1.095 277 F CA 0.497 58.484 58.000 -0.020 0.000 1.216 277 F CB 1.019 39.978 39.000 -0.068 0.000 1.125 277 F HN 0.305 nan 8.300 nan 0.000 0.549 278 G N 5.379 113.805 108.800 -0.623 0.000 2.605 278 G HA2 0.572 4.532 3.960 -0.000 0.000 0.296 278 G HA3 0.572 4.532 3.960 -0.000 0.000 0.296 278 G C -2.366 172.039 174.900 -0.824 0.000 1.304 278 G CA -0.957 43.766 45.100 -0.629 0.000 0.941 278 G HN 0.858 nan 8.290 nan 0.000 0.475 279 L N -0.019 120.788 121.223 -0.692 0.000 2.356 279 L HA 0.804 5.144 4.340 -0.000 0.000 0.277 279 L C -1.825 174.736 176.870 -0.515 0.000 0.996 279 L CA -1.062 53.520 54.840 -0.430 0.000 0.822 279 L CB 1.207 43.139 42.059 -0.211 0.000 1.256 279 L HN 0.474 nan 8.230 nan 0.000 0.413 280 Y N 3.531 123.770 120.300 -0.101 0.000 2.393 280 Y HA 0.743 5.293 4.550 -0.000 0.000 0.341 280 Y C -0.020 175.883 175.900 0.005 0.000 0.988 280 Y CA -0.465 57.601 58.100 -0.056 0.000 1.078 280 Y CB 1.733 40.157 38.460 -0.059 0.000 1.203 280 Y HN 0.726 nan 8.280 nan 0.000 0.453 281 E N 2.447 122.720 120.200 0.123 0.000 2.401 281 E HA 0.466 4.816 4.350 -0.000 0.000 0.280 281 E C -3.439 173.211 176.600 0.084 0.000 1.039 281 E CA -2.523 53.945 56.400 0.113 0.000 0.814 281 E CB 2.444 32.172 29.700 0.048 0.000 1.275 281 E HN 0.169 nan 8.360 nan 0.000 0.448 282 P HA 0.151 nan 4.420 nan 0.000 0.275 282 P C -0.047 177.285 177.300 0.054 0.000 1.227 282 P CA 0.198 63.342 63.100 0.075 0.000 0.781 282 P CB 1.113 32.860 31.700 0.078 0.000 0.906 283 A N 3.170 126.020 122.820 0.049 0.000 2.119 283 A HA 0.064 4.384 4.320 -0.000 0.000 0.216 283 A C 2.140 179.747 177.584 0.040 0.000 1.152 283 A CA 1.586 53.644 52.037 0.035 0.000 0.708 283 A CB -1.409 17.613 19.000 0.038 0.000 0.805 283 A HN 0.612 nan 8.150 nan 0.000 0.460 284 G N -0.019 108.811 108.800 0.050 0.000 2.552 284 G HA2 0.330 4.290 3.960 -0.000 0.000 0.216 284 G HA3 0.330 4.290 3.960 -0.000 0.000 0.216 284 G C 0.842 175.770 174.900 0.046 0.000 1.240 284 G CA 1.030 46.160 45.100 0.050 0.000 0.796 284 G HN 1.685 nan 8.290 nan 0.000 0.568 285 G N -1.613 107.218 108.800 0.051 0.000 2.277 285 G HA2 0.409 4.369 3.960 -0.000 0.000 0.272 285 G HA3 0.409 4.369 3.960 -0.000 0.000 0.272 285 G C -0.402 174.534 174.900 0.059 0.000 1.692 285 G CA 0.319 45.450 45.100 0.051 0.000 0.926 285 G HN 0.718 nan 8.290 nan 0.000 0.720 286 S N 0.089 115.829 115.700 0.067 0.000 2.592 286 S HA 0.537 5.007 4.470 -0.000 0.000 0.256 286 S C 2.086 176.725 174.600 0.065 0.000 1.369 286 S CA 1.051 59.296 58.200 0.075 0.000 0.984 286 S CB 0.651 63.904 63.200 0.087 0.000 0.919 286 S HN 2.038 nan 8.310 nan 0.000 0.576 287 A N 2.683 125.544 122.820 0.069 0.000 1.828 287 A HA 0.050 4.370 4.320 -0.000 0.000 0.215 287 A C -0.569 177.045 177.584 0.050 0.000 1.203 287 A CA 1.562 53.634 52.037 0.058 0.000 0.614 287 A CB -2.126 16.912 19.000 0.062 0.000 0.844 287 A HN 0.726 nan 8.150 nan 0.000 0.445 288 P HA -0.085 nan 4.420 nan 0.000 0.215 288 P C 0.872 178.195 177.300 0.039 0.000 1.157 288 P CA 1.284 64.417 63.100 0.056 0.000 0.856 288 P CB -0.239 31.496 31.700 0.059 0.000 0.786 289 D N 0.039 120.456 120.400 0.029 0.000 2.172 289 D HA -0.200 4.440 4.640 -0.000 0.000 0.196 289 D C 1.633 177.946 176.300 0.022 0.000 0.999 289 D CA 1.271 55.283 54.000 0.020 0.000 0.856 289 D CB -0.933 39.877 40.800 0.016 0.000 0.934 289 D HN 0.085 nan 8.370 nan 0.000 0.453 290 I N 1.535 122.120 120.570 0.026 0.000 3.001 290 I HA 0.058 4.228 4.170 -0.000 0.000 0.268 290 I C 1.194 177.327 176.117 0.027 0.000 1.267 290 I CA -0.539 60.777 61.300 0.025 0.000 1.472 290 I CB -0.964 37.052 38.000 0.028 0.000 1.089 290 I HN 0.048 nan 8.210 nan 0.000 0.468 291 A N -0.525 122.314 122.820 0.032 0.000 2.425 291 A HA 0.496 4.816 4.320 -0.000 0.000 0.249 291 A C 1.585 179.187 177.584 0.029 0.000 1.084 291 A CA 0.396 52.454 52.037 0.036 0.000 0.781 291 A CB -0.245 18.784 19.000 0.049 0.000 1.019 291 A HN 0.692 nan 8.150 nan 0.000 0.490 292 G N 1.294 110.111 108.800 0.028 0.000 2.454 292 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.225 292 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.225 292 G C 0.369 175.279 174.900 0.017 0.000 1.138 292 G CA 0.416 45.530 45.100 0.023 0.000 0.667 292 G HN 1.197 nan 8.290 nan 0.000 0.512 293 K N 1.634 122.043 120.400 0.015 0.000 2.285 293 K HA 0.406 4.726 4.320 -0.000 0.000 0.286 293 K C -0.595 176.012 176.600 0.012 0.000 1.072 293 K CA -0.721 55.573 56.287 0.012 0.000 0.913 293 K CB 0.807 33.313 32.500 0.011 0.000 1.067 293 K HN 0.185 nan 8.250 nan 0.000 0.479 294 N N 3.018 121.723 118.700 0.008 0.000 2.416 294 N HA 0.009 4.749 4.740 -0.000 0.000 0.291 294 N C 0.393 175.906 175.510 0.006 0.000 1.257 294 N CA 0.083 53.137 53.050 0.006 0.000 1.043 294 N CB -0.389 38.099 38.487 0.002 0.000 1.441 294 N HN 0.668 nan 8.380 nan 0.000 0.490 295 I N -2.250 118.326 120.570 0.010 0.000 4.541 295 I HA 0.445 4.614 4.170 -0.000 0.000 0.337 295 I C 0.449 176.575 176.117 0.015 0.000 1.338 295 I CA -0.638 60.669 61.300 0.011 0.000 1.244 295 I CB 0.085 38.093 38.000 0.013 0.000 1.417 295 I HN 0.073 nan 8.210 nan 0.000 0.501 296 A N 2.422 125.252 122.820 0.017 0.000 2.586 296 A HA 0.115 4.435 4.320 -0.000 0.000 0.231 296 A C 0.026 177.619 177.584 0.016 0.000 1.055 296 A CA 0.481 52.530 52.037 0.020 0.000 0.756 296 A CB -0.127 18.886 19.000 0.022 0.000 0.988 296 A HN 0.535 nan 8.150 nan 0.000 0.509 297 N N 1.791 120.503 118.700 0.020 0.000 2.422 297 N HA 0.404 5.144 4.740 -0.000 0.000 0.266 297 N C -1.785 173.731 175.510 0.011 0.000 1.007 297 N CA -2.164 50.894 53.050 0.013 0.000 0.941 297 N CB 1.405 39.904 38.487 0.021 0.000 1.115 297 N HN 0.314 nan 8.380 nan 0.000 0.492 298 P HA 0.128 nan 4.420 nan 0.000 0.255 298 P C 1.285 178.583 177.300 -0.004 0.000 1.248 298 P CA 0.211 63.311 63.100 -0.001 0.000 0.807 298 P CB 0.611 32.304 31.700 -0.012 0.000 1.150 299 I N 0.830 121.394 120.570 -0.011 0.000 2.179 299 I HA -0.248 3.922 4.170 -0.000 0.000 0.242 299 I C 2.514 178.631 176.117 0.001 0.000 1.088 299 I CA 1.566 62.851 61.300 -0.025 0.000 1.357 299 I CB -0.607 37.361 38.000 -0.052 0.000 1.051 299 I HN -0.060 nan 8.210 nan 0.000 0.409 300 A N -0.210 122.625 122.820 0.025 0.000 1.940 300 A HA -0.303 4.017 4.320 -0.000 0.000 0.219 300 A C 2.208 179.822 177.584 0.050 0.000 1.176 300 A CA 1.976 54.042 52.037 0.048 0.000 0.631 300 A CB -0.613 18.422 19.000 0.058 0.000 0.814 300 A HN 0.423 nan 8.150 nan 0.000 0.446 301 Q N 0.017 119.841 119.800 0.040 0.000 2.050 301 Q HA -0.055 4.285 4.340 -0.000 0.000 0.202 301 Q C 1.731 177.743 176.000 0.021 0.000 0.980 301 Q CA 1.834 57.660 55.803 0.039 0.000 0.840 301 Q CB -0.423 28.332 28.738 0.029 0.000 0.898 301 Q HN 0.694 nan 8.270 nan 0.000 0.424 302 I N -0.339 120.234 120.570 0.005 0.000 2.493 302 I HA -0.202 3.968 4.170 -0.000 0.000 0.254 302 I C 1.446 177.558 176.117 -0.008 0.000 1.160 302 I CA 0.285 61.579 61.300 -0.011 0.000 1.445 302 I CB -0.056 37.930 38.000 -0.023 0.000 1.086 302 I HN 0.234 nan 8.210 nan 0.000 0.433 303 L N -0.089 121.142 121.223 0.012 0.000 2.270 303 L HA -0.030 4.310 4.340 -0.000 0.000 0.210 303 L C 2.545 179.443 176.870 0.046 0.000 1.104 303 L CA 1.485 56.346 54.840 0.034 0.000 0.804 303 L CB -0.603 41.495 42.059 0.066 0.000 0.937 303 L HN 0.068 nan 8.230 nan 0.000 0.450 304 S N -0.469 115.266 115.700 0.058 0.000 2.402 304 S HA -0.154 4.316 4.470 -0.000 0.000 0.229 304 S C 1.831 176.426 174.600 -0.007 0.000 1.021 304 S CA 1.106 59.364 58.200 0.095 0.000 0.974 304 S CB -0.332 62.943 63.200 0.125 0.000 0.800 304 S HN 0.362 nan 8.310 nan 0.000 0.484 305 L N 1.981 123.172 121.223 -0.054 0.000 2.056 305 L HA 0.054 4.394 4.340 -0.000 0.000 0.207 305 L C 2.355 179.110 176.870 -0.191 0.000 1.078 305 L CA 1.692 56.448 54.840 -0.140 0.000 0.749 305 L CB -0.977 41.028 42.059 -0.090 0.000 0.901 305 L HN 0.228 nan 8.230 nan 0.000 0.433 306 A N -0.517 122.231 122.820 -0.120 0.000 1.883 306 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 306 A C 2.207 179.686 177.584 -0.175 0.000 1.186 306 A CA 2.091 54.050 52.037 -0.129 0.000 0.624 306 A CB -1.049 17.917 19.000 -0.056 0.000 0.822 306 A HN 0.424 nan 8.150 nan 0.000 0.444 307 L N -0.682 120.483 121.223 -0.098 0.000 2.013 307 L HA -0.178 4.162 4.340 -0.000 0.000 0.212 307 L C 2.493 179.172 176.870 -0.319 0.000 1.073 307 L CA 1.897 56.729 54.840 -0.014 0.000 0.753 307 L CB -0.666 41.552 42.059 0.265 0.000 0.890 307 L HN 0.526 nan 8.230 nan 0.000 0.432 308 L N -1.507 119.240 121.223 -0.794 0.000 2.042 308 L HA -0.273 4.067 4.340 -0.000 0.000 0.210 308 L C 2.398 178.882 176.870 -0.643 0.000 1.076 308 L CA 1.414 55.459 54.840 -1.325 0.000 0.749 308 L CB -0.129 41.331 42.059 -0.998 0.000 0.893 308 L HN 0.242 nan 8.230 nan 0.000 0.432 309 L N -0.671 120.277 121.223 -0.459 0.000 2.027 309 L HA -0.230 4.110 4.340 -0.000 0.000 0.206 309 L C 2.783 179.430 176.870 -0.371 0.000 1.074 309 L CA 1.537 56.144 54.840 -0.388 0.000 0.745 309 L CB -0.503 41.354 42.059 -0.338 0.000 0.898 309 L HN 0.269 nan 8.230 nan 0.000 0.433 310 R N -1.010 119.248 120.500 -0.404 0.000 2.073 310 R HA -0.209 4.131 4.340 -0.000 0.000 0.234 310 R C 2.107 178.124 176.300 -0.472 0.000 1.134 310 R CA 1.888 57.686 56.100 -0.504 0.000 0.952 310 R CB -0.177 29.665 30.300 -0.762 0.000 0.850 310 R HN 0.237 nan 8.270 nan 0.000 0.433 311 Y N -1.299 118.939 120.300 -0.103 0.000 2.441 311 Y HA 0.269 4.819 4.550 -0.000 0.000 0.288 311 Y C 2.334 178.230 175.900 -0.006 0.000 1.118 311 Y CA 0.596 58.689 58.100 -0.011 0.000 1.215 311 Y CB 0.393 38.913 38.460 0.100 0.000 1.118 311 Y HN 0.037 nan 8.280 nan 0.000 0.547 312 S N -0.888 114.844 115.700 0.052 0.000 2.499 312 S HA 0.094 4.564 4.470 -0.000 0.000 0.225 312 S C 1.169 175.709 174.600 -0.099 0.000 1.050 312 S CA 0.373 58.581 58.200 0.014 0.000 0.928 312 S CB 0.146 63.347 63.200 0.001 0.000 0.803 312 S HN 0.097 nan 8.310 nan 0.000 0.506 313 L N 1.563 122.630 121.223 -0.261 0.000 2.769 313 L HA 0.366 4.706 4.340 -0.000 0.000 0.240 313 L C -0.126 176.523 176.870 -0.368 0.000 1.163 313 L CA 0.191 54.731 54.840 -0.499 0.000 0.962 313 L CB -0.832 40.755 42.059 -0.787 0.000 1.258 313 L HN 0.068 nan 8.230 nan 0.000 0.513 314 D N 0.849 121.129 120.400 -0.200 0.000 2.733 314 D HA -0.235 4.404 4.640 -0.000 0.000 0.228 314 D C 0.557 176.753 176.300 -0.173 0.000 1.182 314 D CA 0.914 54.829 54.000 -0.142 0.000 0.620 314 D CB -0.092 40.683 40.800 -0.041 0.000 1.027 314 D HN 0.388 nan 8.370 nan 0.000 0.415 315 A N 0.703 123.367 122.820 -0.260 0.000 3.095 315 A HA 0.325 4.645 4.320 -0.000 0.000 0.301 315 A C 1.077 178.483 177.584 -0.297 0.000 1.432 315 A CA -0.362 51.508 52.037 -0.278 0.000 1.140 315 A CB 0.561 19.354 19.000 -0.345 0.000 1.174 315 A HN 0.245 nan 8.150 nan 0.000 0.546 316 D N 1.663 121.925 120.400 -0.231 0.000 2.144 316 D HA -0.184 4.456 4.640 -0.000 0.000 0.200 316 D C 1.634 177.809 176.300 -0.208 0.000 0.978 316 D CA 1.868 55.739 54.000 -0.215 0.000 0.833 316 D CB 0.231 40.943 40.800 -0.148 0.000 0.961 316 D HN 0.628 nan 8.370 nan 0.000 0.470 317 D N 0.476 120.749 120.400 -0.211 0.000 2.117 317 D HA -0.169 4.471 4.640 -0.000 0.000 0.197 317 D C 1.935 177.998 176.300 -0.395 0.000 0.987 317 D CA 1.397 55.280 54.000 -0.195 0.000 0.829 317 D CB -0.730 40.010 40.800 -0.100 0.000 0.961 317 D HN 0.285 nan 8.370 nan 0.000 0.460 318 A N 1.002 123.383 122.820 -0.732 0.000 1.969 318 A HA 0.232 4.552 4.320 -0.000 0.000 0.218 318 A C 2.431 179.789 177.584 -0.377 0.000 1.169 318 A CA 1.856 53.339 52.037 -0.925 0.000 0.635 318 A CB -0.607 17.836 19.000 -0.928 0.000 0.810 318 A HN 0.378 nan 8.150 nan 0.000 0.445 319 A N -0.961 121.682 122.820 -0.296 0.000 1.897 319 A HA -0.092 4.228 4.320 -0.000 0.000 0.215 319 A C 2.239 179.756 177.584 -0.111 0.000 1.181 319 A CA 1.492 53.409 52.037 -0.199 0.000 0.620 319 A CB -1.134 17.725 19.000 -0.235 0.000 0.821 319 A HN 0.581 nan 8.150 nan 0.000 0.443 320 C N -0.774 118.468 119.300 -0.097 0.000 2.425 320 C HA 0.080 4.540 4.460 -0.000 0.000 0.277 320 C C 3.261 178.260 174.990 0.015 0.000 1.280 320 C CA 0.668 59.669 59.018 -0.028 0.000 1.744 320 C CB -1.334 26.393 27.740 -0.020 0.000 1.989 320 C HN 0.693 nan 8.230 nan 0.000 0.491 321 A N 0.619 123.456 122.820 0.029 0.000 1.933 321 A HA -0.095 4.225 4.320 -0.000 0.000 0.218 321 A C 2.003 179.638 177.584 0.085 0.000 1.175 321 A CA 1.497 53.599 52.037 0.108 0.000 0.628 321 A CB -0.563 18.599 19.000 0.269 0.000 0.814 321 A HN 0.631 nan 8.150 nan 0.000 0.444 322 I N -0.934 119.662 120.570 0.043 0.000 2.252 322 I HA -0.220 3.950 4.170 -0.000 0.000 0.245 322 I C 2.455 178.591 176.117 0.032 0.000 1.102 322 I CA 1.475 62.794 61.300 0.031 0.000 1.385 322 I CB -0.479 37.517 38.000 -0.007 0.000 1.064 322 I HN 0.376 nan 8.210 nan 0.000 0.414 323 E N 0.903 121.127 120.200 0.041 0.000 2.085 323 E HA -0.206 4.143 4.350 -0.000 0.000 0.194 323 E C 2.340 178.998 176.600 0.097 0.000 0.994 323 E CA 1.230 57.683 56.400 0.089 0.000 0.801 323 E CB 0.025 29.788 29.700 0.105 0.000 0.743 323 E HN 0.363 nan 8.360 nan 0.000 0.453 324 R N -0.175 120.370 120.500 0.074 0.000 2.148 324 R HA 0.020 4.360 4.340 -0.000 0.000 0.223 324 R C 2.230 178.560 176.300 0.049 0.000 1.088 324 R CA 0.777 56.913 56.100 0.061 0.000 0.985 324 R CB -0.079 30.246 30.300 0.042 0.000 0.880 324 R HN 0.098 nan 8.270 nan 0.000 0.451 325 A N 1.403 124.268 122.820 0.075 0.000 1.930 325 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 325 A C 2.029 179.696 177.584 0.137 0.000 1.175 325 A CA 0.975 53.105 52.037 0.154 0.000 0.627 325 A CB -0.189 18.913 19.000 0.170 0.000 0.815 325 A HN 0.057 nan 8.150 nan 0.000 0.443 326 I N 0.672 121.245 120.570 0.006 0.000 2.286 326 I HA -0.192 3.977 4.170 -0.000 0.000 0.245 326 I C 2.323 178.327 176.117 -0.189 0.000 1.104 326 I CA 1.394 62.616 61.300 -0.130 0.000 1.397 326 I CB -1.431 36.403 38.000 -0.276 0.000 1.072 326 I HN 0.549 nan 8.210 nan 0.000 0.417 327 N N 1.439 120.070 118.700 -0.116 0.000 2.149 327 N HA -0.254 4.486 4.740 -0.000 0.000 0.188 327 N C 2.076 177.592 175.510 0.010 0.000 1.019 327 N CA 1.303 54.360 53.050 0.011 0.000 0.857 327 N CB 0.110 38.698 38.487 0.167 0.000 0.997 327 N HN 0.301 nan 8.380 nan 0.000 0.426 328 R N 0.356 120.866 120.500 0.017 0.000 2.073 328 R HA 0.046 4.386 4.340 -0.000 0.000 0.229 328 R C 2.278 178.633 176.300 0.092 0.000 1.120 328 R CA 1.301 57.401 56.100 -0.000 0.000 0.967 328 R CB -0.300 29.920 30.300 -0.133 0.000 0.862 328 R HN 0.237 nan 8.270 nan 0.000 0.436 329 A N 0.474 123.410 122.820 0.194 0.000 1.969 329 A HA -0.098 4.222 4.320 -0.000 0.000 0.218 329 A C 1.873 179.474 177.584 0.030 0.000 1.169 329 A CA 0.970 53.106 52.037 0.165 0.000 0.635 329 A CB -0.336 18.704 19.000 0.067 0.000 0.810 329 A HN 0.267 nan 8.150 nan 0.000 0.445 330 L N -0.204 121.002 121.223 -0.028 0.000 2.072 330 L HA -0.051 4.289 4.340 -0.000 0.000 0.205 330 L C 2.260 179.102 176.870 -0.047 0.000 1.079 330 L CA 1.827 56.628 54.840 -0.065 0.000 0.752 330 L CB -1.014 40.979 42.059 -0.110 0.000 0.906 330 L HN 0.464 nan 8.230 nan 0.000 0.436 331 E N -0.509 119.677 120.200 -0.023 0.000 2.153 331 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 331 E C 1.662 178.251 176.600 -0.019 0.000 0.988 331 E CA 1.032 57.418 56.400 -0.023 0.000 0.811 331 E CB 0.009 29.700 29.700 -0.015 0.000 0.746 331 E HN 0.550 nan 8.360 nan 0.000 0.466 332 E N -0.760 119.441 120.200 0.000 0.000 2.502 332 E HA 0.019 4.369 4.350 -0.000 0.000 0.194 332 E C 0.938 177.538 176.600 -0.001 0.000 1.062 332 E CA 0.319 56.726 56.400 0.011 0.000 0.867 332 E CB 0.476 30.207 29.700 0.050 0.000 0.888 332 E HN 0.366 nan 8.360 nan 0.000 0.510 333 G N 1.885 110.672 108.800 -0.021 0.000 2.141 333 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.242 333 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.242 333 G C 0.282 175.169 174.900 -0.021 0.000 0.982 333 G CA -0.157 44.924 45.100 -0.032 0.000 0.662 333 G HN 0.242 nan 8.290 nan 0.000 0.527 334 I N 1.069 121.631 120.570 -0.014 0.000 2.483 334 I HA 0.352 4.522 4.170 -0.000 0.000 0.291 334 I C 0.972 177.075 176.117 -0.023 0.000 1.112 334 I CA 0.162 61.453 61.300 -0.015 0.000 1.350 334 I CB 0.263 38.254 38.000 -0.015 0.000 1.419 334 I HN 0.084 nan 8.210 nan 0.000 0.523 335 R N 2.674 123.167 120.500 -0.012 0.000 2.892 335 R HA 0.373 4.713 4.340 -0.000 0.000 0.265 335 R C 1.152 177.453 176.300 0.001 0.000 1.025 335 R CA -0.501 55.599 56.100 -0.000 0.000 0.982 335 R CB 1.574 31.887 30.300 0.023 0.000 1.185 335 R HN 0.638 nan 8.270 nan 0.000 0.484 336 T N -2.552 112.007 114.554 0.009 0.000 3.067 336 T HA 0.214 4.564 4.350 -0.000 0.000 0.257 336 T C 0.917 175.631 174.700 0.022 0.000 1.105 336 T CA 0.494 62.600 62.100 0.010 0.000 1.104 336 T CB 0.331 69.206 68.868 0.011 0.000 0.925 336 T HN 0.752 nan 8.240 nan 0.000 0.498 337 G N 1.129 109.951 108.800 0.036 0.000 2.596 337 G HA2 0.129 4.089 3.960 -0.000 0.000 0.233 337 G HA3 0.129 4.089 3.960 -0.000 0.000 0.233 337 G C -0.384 174.563 174.900 0.077 0.000 2.234 337 G CA -0.025 45.104 45.100 0.048 0.000 0.878 337 G HN 0.338 nan 8.290 nan 0.000 0.491 338 D N -0.037 120.429 120.400 0.109 0.000 2.502 338 D HA 0.208 4.848 4.640 -0.000 0.000 0.232 338 D C 0.812 177.310 176.300 0.331 0.000 1.137 338 D CA 0.002 54.127 54.000 0.207 0.000 0.827 338 D CB 1.452 42.377 40.800 0.208 0.000 1.141 338 D HN 0.388 nan 8.370 nan 0.000 0.517 339 L N 1.432 122.738 121.223 0.138 0.000 2.513 339 L HA 0.356 4.696 4.340 -0.000 0.000 0.256 339 L C -1.355 175.553 176.870 0.062 0.000 1.163 339 L CA -0.058 54.849 54.840 0.111 0.000 0.895 339 L CB 1.206 43.308 42.059 0.071 0.000 1.076 339 L HN -0.129 nan 8.230 nan 0.000 0.491 340 A N 1.634 124.490 122.820 0.060 0.000 3.282 340 A HA 0.497 4.817 4.320 -0.000 0.000 0.287 340 A C 1.491 179.096 177.584 0.035 0.000 1.366 340 A CA 0.455 52.515 52.037 0.039 0.000 1.069 340 A CB 0.121 19.142 19.000 0.035 0.000 1.109 340 A HN 0.763 nan 8.150 nan 0.000 0.638 341 R N 0.423 120.945 120.500 0.035 0.000 2.073 341 R HA 0.061 4.401 4.340 -0.000 0.000 0.234 341 R C 1.436 177.749 176.300 0.022 0.000 1.134 341 R CA 1.629 57.747 56.100 0.030 0.000 0.952 341 R CB -0.900 29.418 30.300 0.029 0.000 0.850 341 R HN 1.124 nan 8.270 nan 0.000 0.433 342 G N -1.736 107.075 108.800 0.019 0.000 4.828 342 G HA2 0.632 4.592 3.960 -0.000 0.000 0.294 342 G HA3 0.632 4.592 3.960 -0.000 0.000 0.294 342 G C -0.053 174.854 174.900 0.013 0.000 1.288 342 G CA 0.513 45.621 45.100 0.014 0.000 0.987 342 G HN 1.563 nan 8.290 nan 0.000 0.587 343 A N -0.663 122.166 122.820 0.015 0.000 2.435 343 A HA 0.407 4.727 4.320 -0.000 0.000 0.686 343 A C 0.623 178.216 177.584 0.015 0.000 0.138 343 A CA -0.151 51.894 52.037 0.014 0.000 0.024 343 A CB -1.059 17.947 19.000 0.009 0.000 3.974 343 A HN 2.233 nan 8.150 nan 0.000 0.548 344 A N 2.477 125.307 122.820 0.017 0.000 2.752 344 A HA 0.592 4.911 4.320 -0.000 0.000 0.292 344 A C 1.643 179.231 177.584 0.008 0.000 1.597 344 A CA 1.151 53.198 52.037 0.017 0.000 1.241 344 A CB -1.107 17.905 19.000 0.021 0.000 1.061 344 A HN 2.512 nan 8.150 nan 0.000 0.576 345 A N 1.963 124.786 122.820 0.005 0.000 2.304 345 A HA 0.271 4.591 4.320 -0.000 0.000 0.203 345 A C 0.648 178.226 177.584 -0.011 0.000 1.309 345 A CA 1.363 53.398 52.037 -0.002 0.000 0.814 345 A CB -0.523 18.476 19.000 -0.002 0.000 0.744 345 A HN 1.393 nan 8.150 nan 0.000 0.521 346 V N -0.738 119.170 119.914 -0.011 0.000 2.915 346 V HA 0.283 4.402 4.120 -0.000 0.000 0.282 346 V C 0.304 176.389 176.094 -0.014 0.000 1.445 346 V CA -0.349 61.939 62.300 -0.020 0.000 0.953 346 V CB 1.983 33.785 31.823 -0.034 0.000 1.140 346 V HN 0.696 nan 8.190 nan 0.000 0.440 347 S N 3.629 119.320 115.700 -0.014 0.000 2.598 347 S HA 0.144 4.614 4.470 -0.000 0.000 0.256 347 S C 1.239 175.830 174.600 -0.016 0.000 1.350 347 S CA 0.714 58.908 58.200 -0.011 0.000 0.984 347 S CB 1.062 64.256 63.200 -0.010 0.000 0.930 347 S HN 0.878 nan 8.310 nan 0.000 0.577 348 T N 0.991 115.538 114.554 -0.011 0.000 2.737 348 T HA -0.091 4.258 4.350 -0.000 0.000 0.265 348 T C 1.298 175.985 174.700 -0.021 0.000 1.038 348 T CA 1.579 63.671 62.100 -0.013 0.000 1.144 348 T CB -0.661 68.205 68.868 -0.004 0.000 0.866 348 T HN 0.638 nan 8.240 nan 0.000 0.434 349 D N 0.953 121.341 120.400 -0.019 0.000 2.117 349 D HA -0.080 4.559 4.640 -0.000 0.000 0.197 349 D C 2.189 178.467 176.300 -0.037 0.000 0.987 349 D CA 1.076 55.061 54.000 -0.024 0.000 0.829 349 D CB -0.182 40.607 40.800 -0.018 0.000 0.961 349 D HN 0.458 nan 8.370 nan 0.000 0.460 350 E N 0.000 120.177 120.200 -0.038 0.000 2.051 350 E HA -0.170 4.180 4.350 -0.000 0.000 0.192 350 E C 1.932 178.487 176.600 -0.076 0.000 0.991 350 E CA 0.800 57.169 56.400 -0.052 0.000 0.799 350 E CB -0.052 29.622 29.700 -0.044 0.000 0.748 350 E HN 0.047 nan 8.360 nan 0.000 0.449 351 M N -0.104 119.456 119.600 -0.067 0.000 2.108 351 M HA -0.058 4.422 4.480 -0.000 0.000 0.261 351 M C 1.993 178.235 176.300 -0.096 0.000 1.066 351 M CA 2.036 57.285 55.300 -0.085 0.000 1.107 351 M CB -0.572 31.992 32.600 -0.060 0.000 1.356 351 M HN 0.121 nan 8.290 nan 0.000 0.406 352 G N -0.915 107.843 108.800 -0.070 0.000 2.448 352 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.219 352 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.219 352 G C 1.126 175.979 174.900 -0.078 0.000 1.127 352 G CA 1.094 46.156 45.100 -0.064 0.000 0.766 352 G HN 0.455 nan 8.290 nan 0.000 0.552 353 D N 0.601 120.948 120.400 -0.088 0.000 2.103 353 D HA -0.023 4.617 4.640 -0.000 0.000 0.199 353 D C 2.621 178.829 176.300 -0.153 0.000 0.978 353 D CA 0.359 54.303 54.000 -0.093 0.000 0.829 353 D CB -0.161 40.592 40.800 -0.079 0.000 0.981 353 D HN 0.358 nan 8.370 nan 0.000 0.464 354 I N 0.991 121.425 120.570 -0.226 0.000 2.179 354 I HA -0.223 3.947 4.170 -0.000 0.000 0.242 354 I C 2.018 177.789 176.117 -0.577 0.000 1.088 354 I CA 0.646 61.680 61.300 -0.444 0.000 1.357 354 I CB -0.259 37.466 38.000 -0.458 0.000 1.051 354 I HN 0.007 nan 8.210 nan 0.000 0.409 355 I N 1.387 121.760 120.570 -0.328 0.000 2.202 355 I HA -0.199 3.971 4.170 -0.000 0.000 0.242 355 I C 2.885 178.959 176.117 -0.071 0.000 1.091 355 I CA 1.658 62.849 61.300 -0.183 0.000 1.368 355 I CB -1.888 36.057 38.000 -0.091 0.000 1.058 355 I HN 0.160 nan 8.210 nan 0.000 0.410 356 A N 0.728 123.507 122.820 -0.069 0.000 1.972 356 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 356 A C 2.508 180.093 177.584 0.002 0.000 1.169 356 A CA 1.110 53.136 52.037 -0.018 0.000 0.635 356 A CB -0.567 18.418 19.000 -0.024 0.000 0.810 356 A HN 0.254 nan 8.150 nan 0.000 0.446 357 R N -1.534 118.948 120.500 -0.030 0.000 2.096 357 R HA -0.131 4.209 4.340 -0.000 0.000 0.235 357 R C 1.762 178.157 176.300 0.158 0.000 1.127 357 R CA 1.483 57.598 56.100 0.024 0.000 0.968 357 R CB -0.372 29.913 30.300 -0.025 0.000 0.861 357 R HN 0.639 nan 8.270 nan 0.000 0.440 358 Y N -0.079 120.214 120.300 -0.011 0.000 2.263 358 Y HA -0.103 4.447 4.550 -0.000 0.000 0.292 358 Y C 2.434 178.333 175.900 -0.002 0.000 1.130 358 Y CA 0.165 58.259 58.100 -0.010 0.000 1.179 358 Y CB -0.794 37.658 38.460 -0.014 0.000 0.998 358 Y HN -0.199 nan 8.280 nan 0.000 0.532 359 V N -0.035 119.982 119.914 0.171 0.000 2.343 359 V HA -0.227 3.893 4.120 -0.000 0.000 0.247 359 V C 2.205 178.339 176.094 0.066 0.000 1.051 359 V CA 1.570 63.939 62.300 0.116 0.000 1.036 359 V CB -1.311 30.578 31.823 0.109 0.000 0.654 359 V HN 0.358 nan 8.190 nan 0.000 0.451 360 A N -0.308 122.545 122.820 0.055 0.000 2.223 360 A HA 0.018 4.338 4.320 -0.000 0.000 0.222 360 A C 0.766 178.356 177.584 0.011 0.000 1.317 360 A CA 0.012 52.057 52.037 0.014 0.000 0.985 360 A CB -0.762 18.247 19.000 0.015 0.000 0.858 360 A HN 0.579 nan 8.150 nan 0.000 0.496 361 E N -0.921 119.292 120.200 0.021 0.000 1.948 361 E HA -0.249 4.101 4.350 -0.000 0.000 0.176 361 E C 1.037 177.646 176.600 0.015 0.000 1.347 361 E CA 0.737 57.142 56.400 0.008 0.000 0.652 361 E CB -1.670 28.014 29.700 -0.027 0.000 1.039 361 E HN 0.694 nan 8.360 nan 0.000 0.304 362 G N -0.327 108.508 108.800 0.059 0.000 2.564 362 G HA2 0.140 4.100 3.960 -0.000 0.000 0.212 362 G HA3 0.140 4.100 3.960 -0.000 0.000 0.212 362 G C 0.809 175.747 174.900 0.064 0.000 1.199 362 G CA 0.405 45.538 45.100 0.055 0.000 0.832 362 G HN 0.198 nan 8.290 nan 0.000 0.565 363 V N 0.000 120.001 119.914 0.146 0.000 2.409 363 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 363 V CA 0.000 62.358 62.300 0.096 0.000 1.235 363 V CB 0.000 32.029 31.823 0.344 0.000 1.184 363 V HN 0.000 nan 8.190 nan 0.000 0.556