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 1ryd_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATLPAGASQV PTTPAGRPMP YAIRPMPEDR RFGYAIVGLG KYALNQILPG DATA SEQUENCE FAGCQHSRIE ALVSGNAEKA KIVAAEYGVD PRKIYDYSNF DKIAKDPKID DATA SEQUENCE AVYIILPNSL HAEFAIRAFK AGKHVMCEKP MATSVADCQR MIDAAKAANK DATA SEQUENCE KLMIGYRCHY DPMNRAAVKL IRENQLGKLG MVTTDNSDVM DQNDPAQQWR DATA SEQUENCE LRRELAGGGS LMDIGIYGLN GTRYLLGEEP IEVRAYTYSD PNDERFVEVE DATA SEQUENCE DRIIWQMRFR SGALSHGASS YSTTTTSRFS VQGDKAVLLM DPATGYYQNL DATA SEQUENCE ISVQTPGHAN QSMMPQFIMP ANNQFSAQLD HLAEAVINNK PVRSPGEEGM DATA SEQUENCE QDVRLIQAIY EAARTGRPVN TDWGYVRQGG Y 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.583 177.584 -0.001 0.000 1.274 1 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 T N -0.653 113.900 114.554 -0.001 0.000 2.876 2 T HA 0.715 5.065 4.350 -0.000 0.000 0.289 2 T C -0.247 174.452 174.700 -0.003 0.000 1.014 2 T CA -0.621 61.478 62.100 -0.002 0.000 0.986 2 T CB 1.413 70.280 68.868 -0.001 0.000 1.021 2 T HN 0.410 nan 8.240 nan 0.000 0.458 3 L N 3.766 124.987 121.223 -0.004 0.000 2.514 3 L HA 0.283 4.623 4.340 -0.000 0.000 0.280 3 L C -1.229 175.638 176.870 -0.004 0.000 1.223 3 L CA -1.423 53.414 54.840 -0.005 0.000 0.864 3 L CB -0.042 42.013 42.059 -0.007 0.000 1.118 3 L HN 0.585 nan 8.230 nan 0.000 0.494 4 P HA 0.043 nan 4.420 nan 0.000 0.273 4 P C 0.217 177.515 177.300 -0.003 0.000 1.250 4 P CA -0.293 62.805 63.100 -0.003 0.000 0.793 4 P CB 0.717 32.415 31.700 -0.002 0.000 1.011 5 A N 1.745 124.564 122.820 -0.001 0.000 1.859 5 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 5 A C 2.410 179.991 177.584 -0.004 0.000 1.209 5 A CA 2.687 54.723 52.037 -0.002 0.000 0.639 5 A CB -2.055 16.945 19.000 0.001 0.000 0.835 5 A HN 0.680 nan 8.150 nan 0.000 0.450 6 G N -0.840 107.956 108.800 -0.005 0.000 2.505 6 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.220 6 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.220 6 G C 1.744 176.634 174.900 -0.016 0.000 1.145 6 G CA 2.011 47.105 45.100 -0.011 0.000 0.761 6 G HN 0.942 nan 8.290 nan 0.000 0.571 7 A N 1.386 124.196 122.820 -0.016 0.000 1.835 7 A HA -0.057 4.263 4.320 -0.000 0.000 0.215 7 A C 2.791 180.366 177.584 -0.015 0.000 1.199 7 A CA 3.005 55.031 52.037 -0.018 0.000 0.615 7 A CB -1.095 17.895 19.000 -0.017 0.000 0.838 7 A HN 0.886 nan 8.150 nan 0.000 0.444 8 S N -0.256 115.438 115.700 -0.011 0.000 2.419 8 S HA -0.249 4.221 4.470 -0.000 0.000 0.235 8 S C 1.649 176.245 174.600 -0.008 0.000 1.019 8 S CA 1.576 59.771 58.200 -0.009 0.000 0.982 8 S CB -0.576 62.620 63.200 -0.006 0.000 0.789 8 S HN 0.689 nan 8.310 nan 0.000 0.490 9 Q N 0.683 120.479 119.800 -0.008 0.000 2.444 9 Q HA 0.222 4.562 4.340 -0.000 0.000 0.206 9 Q C -0.273 175.722 176.000 -0.009 0.000 0.948 9 Q CA 0.019 55.817 55.803 -0.007 0.000 0.946 9 Q CB 0.062 28.797 28.738 -0.005 0.000 1.027 9 Q HN 0.415 nan 8.270 nan 0.000 0.513 10 V N 4.241 124.148 119.914 -0.012 0.000 2.508 10 V HA 0.104 4.224 4.120 -0.000 0.000 0.281 10 V C -1.717 174.370 176.094 -0.011 0.000 1.041 10 V CA -1.298 60.993 62.300 -0.014 0.000 1.016 10 V CB 0.364 32.175 31.823 -0.020 0.000 0.984 10 V HN 0.169 nan 8.190 nan 0.000 0.478 11 P HA 0.139 nan 4.420 nan 0.000 0.276 11 P C 0.683 177.978 177.300 -0.008 0.000 1.235 11 P CA -0.187 62.908 63.100 -0.008 0.000 0.772 11 P CB 1.021 32.717 31.700 -0.006 0.000 0.871 12 T N -0.965 113.584 114.554 -0.007 0.000 3.160 12 T HA 0.040 4.390 4.350 -0.000 0.000 0.257 12 T C 0.621 175.317 174.700 -0.006 0.000 1.147 12 T CA 0.365 62.460 62.100 -0.007 0.000 1.064 12 T CB -0.665 68.198 68.868 -0.007 0.000 0.949 12 T HN 0.337 nan 8.240 nan 0.000 0.526 13 T N 3.199 117.750 114.554 -0.006 0.000 2.918 13 T HA 0.501 4.851 4.350 -0.000 0.000 0.286 13 T C -2.772 171.926 174.700 -0.005 0.000 1.026 13 T CA -1.471 60.626 62.100 -0.004 0.000 1.031 13 T CB 1.460 70.326 68.868 -0.003 0.000 1.046 13 T HN -0.054 nan 8.240 nan 0.000 0.479 14 P HA 0.343 nan 4.420 nan 0.000 0.258 14 P C -1.385 175.913 177.300 -0.003 0.000 1.187 14 P CA 0.173 63.271 63.100 -0.003 0.000 0.767 14 P CB 0.063 31.761 31.700 -0.002 0.000 0.770 15 A N 3.570 126.388 122.820 -0.004 0.000 2.488 15 A HA 0.664 4.983 4.320 -0.000 0.000 0.298 15 A C 0.311 177.894 177.584 -0.002 0.000 1.044 15 A CA -0.386 51.650 52.037 -0.003 0.000 0.693 15 A CB 1.260 20.258 19.000 -0.003 0.000 1.272 15 A HN 0.530 nan 8.150 nan 0.000 0.402 16 G N 1.020 109.820 108.800 0.000 0.000 2.614 16 G HA2 0.486 4.446 3.960 -0.000 0.000 0.239 16 G HA3 0.486 4.446 3.960 -0.000 0.000 0.239 16 G C -0.014 174.886 174.900 0.000 0.000 1.240 16 G CA -0.223 44.878 45.100 0.002 0.000 0.842 16 G HN 0.832 nan 8.290 nan 0.000 0.584 17 R N 0.326 120.827 120.500 0.001 0.000 2.855 17 R HA 0.420 4.760 4.340 -0.000 0.000 0.266 17 R C -2.057 174.247 176.300 0.007 0.000 1.034 17 R CA -1.323 54.776 56.100 -0.001 0.000 0.944 17 R CB 1.081 31.375 30.300 -0.010 0.000 1.219 17 R HN 0.575 nan 8.270 nan 0.000 0.474 18 P HA 0.143 nan 4.420 nan 0.000 0.274 18 P C -0.308 177.010 177.300 0.030 0.000 1.260 18 P CA -0.415 62.699 63.100 0.023 0.000 0.793 18 P CB 0.504 32.222 31.700 0.030 0.000 1.048 19 M N 1.655 121.282 119.600 0.045 0.000 2.252 19 M HA 0.110 4.590 4.480 -0.000 0.000 0.348 19 M C -1.475 174.874 176.300 0.081 0.000 1.334 19 M CA -1.104 54.230 55.300 0.056 0.000 1.071 19 M CB -0.542 32.093 32.600 0.060 0.000 1.763 19 M HN 0.357 nan 8.290 nan 0.000 0.452 20 P HA 0.073 nan 4.420 nan 0.000 0.271 20 P C -0.852 176.576 177.300 0.214 0.000 1.244 20 P CA -0.219 62.934 63.100 0.088 0.000 0.793 20 P CB 0.366 32.095 31.700 0.049 0.000 0.984 21 Y N -0.372 119.934 120.300 0.011 0.000 2.497 21 Y HA 0.275 4.825 4.550 -0.000 0.000 0.334 21 Y C 1.040 176.950 175.900 0.017 0.000 1.199 21 Y CA -1.083 57.025 58.100 0.013 0.000 1.425 21 Y CB -0.115 38.351 38.460 0.010 0.000 1.291 21 Y HN 0.373 nan 8.280 nan 0.000 0.562 22 A N 5.325 128.220 122.820 0.124 0.000 2.260 22 A HA 0.482 4.802 4.320 -0.000 0.000 0.312 22 A C 0.624 178.245 177.584 0.062 0.000 1.321 22 A CA -0.549 51.533 52.037 0.075 0.000 0.928 22 A CB -0.767 18.257 19.000 0.040 0.000 1.158 22 A HN 0.828 nan 8.150 nan 0.000 0.542 23 I N -0.440 120.177 120.570 0.078 0.000 4.018 23 I HA 0.438 4.607 4.170 -0.000 0.000 0.337 23 I C 0.522 176.678 176.117 0.066 0.000 1.327 23 I CA -0.172 61.173 61.300 0.075 0.000 1.100 23 I CB 0.046 38.103 38.000 0.094 0.000 1.025 23 I HN 0.426 nan 8.210 nan 0.000 0.396 24 R N 2.357 122.891 120.500 0.058 0.000 2.668 24 R HA 0.487 4.826 4.340 -0.000 0.000 0.272 24 R C -3.100 173.225 176.300 0.041 0.000 1.019 24 R CA -1.760 54.371 56.100 0.052 0.000 0.894 24 R CB 1.862 32.196 30.300 0.057 0.000 1.228 24 R HN -0.166 nan 8.270 nan 0.000 0.460 25 P HA 0.050 nan 4.420 nan 0.000 0.258 25 P C -0.266 177.048 177.300 0.022 0.000 1.187 25 P CA 0.348 63.463 63.100 0.026 0.000 0.767 25 P CB 0.289 32.004 31.700 0.025 0.000 0.770 26 M N 5.850 125.461 119.600 0.018 0.000 2.288 26 M HA 0.332 4.812 4.480 -0.000 0.000 0.334 26 M C -2.017 174.283 176.300 -0.000 0.000 1.150 26 M CA -2.591 52.720 55.300 0.018 0.000 1.118 26 M CB 0.296 32.912 32.600 0.026 0.000 1.501 26 M HN 0.140 nan 8.290 nan 0.000 0.462 27 P HA 0.209 nan 4.420 nan 0.000 0.274 27 P C -0.568 176.729 177.300 -0.006 0.000 1.231 27 P CA 0.096 63.193 63.100 -0.005 0.000 0.790 27 P CB 1.343 33.056 31.700 0.022 0.000 0.951 28 E N 0.334 120.516 120.200 -0.031 0.000 2.441 28 E HA 0.078 4.427 4.350 -0.000 0.000 0.207 28 E C -0.300 176.349 176.600 0.081 0.000 0.803 28 E CA 0.194 56.608 56.400 0.022 0.000 1.240 28 E CB 0.596 30.311 29.700 0.025 0.000 1.233 28 E HN 0.691 nan 8.360 nan 0.000 0.590 29 D N -1.769 118.682 120.400 0.086 0.000 2.871 29 D HA 0.164 4.803 4.640 -0.000 0.000 0.330 29 D C -0.891 175.503 176.300 0.156 0.000 1.364 29 D CA -0.732 53.352 54.000 0.139 0.000 0.759 29 D CB 0.608 41.524 40.800 0.194 0.000 1.325 29 D HN -0.201 nan 8.370 nan 0.000 0.452 30 R N -0.174 120.426 120.500 0.166 0.000 2.635 30 R HA 0.247 4.587 4.340 -0.000 0.000 0.393 30 R C 0.882 177.292 176.300 0.184 0.000 1.070 30 R CA -0.130 56.081 56.100 0.184 0.000 1.118 30 R CB 0.280 30.662 30.300 0.135 0.000 1.341 30 R HN 0.699 nan 8.270 nan 0.000 0.628 31 R N -0.996 119.627 120.500 0.205 0.000 2.096 31 R HA 0.020 4.360 4.340 -0.000 0.000 0.235 31 R C 0.556 176.969 176.300 0.190 0.000 1.127 31 R CA 0.942 57.143 56.100 0.168 0.000 0.968 31 R CB -0.236 30.155 30.300 0.151 0.000 0.861 31 R HN -0.050 nan 8.270 nan 0.000 0.440 32 F N 2.103 122.107 119.950 0.091 0.000 2.445 32 F HA 0.414 4.941 4.527 -0.000 0.000 0.359 32 F C 0.445 176.280 175.800 0.058 0.000 1.101 32 F CA -0.466 57.562 58.000 0.046 0.000 1.177 32 F CB 1.125 40.162 39.000 0.062 0.000 1.110 32 F HN 0.150 nan 8.300 nan 0.000 0.522 33 G N 5.343 113.926 108.800 -0.362 0.000 2.343 33 G HA2 0.391 4.351 3.960 -0.000 0.000 0.319 33 G HA3 0.391 4.351 3.960 -0.000 0.000 0.319 33 G C -1.954 172.757 174.900 -0.315 0.000 1.126 33 G CA -0.300 44.675 45.100 -0.208 0.000 0.889 33 G HN 0.565 nan 8.290 nan 0.000 0.457 34 Y N 0.508 120.780 120.300 -0.048 0.000 2.446 34 Y HA 0.578 5.128 4.550 -0.000 0.000 0.338 34 Y C 0.444 176.335 175.900 -0.016 0.000 1.055 34 Y CA -0.484 57.639 58.100 0.037 0.000 1.101 34 Y CB 2.633 41.241 38.460 0.246 0.000 1.221 34 Y HN 0.700 nan 8.280 nan 0.000 0.460 35 A N 4.091 127.042 122.820 0.219 0.000 2.323 35 A HA 0.618 4.938 4.320 -0.000 0.000 0.305 35 A C -1.328 176.380 177.584 0.208 0.000 1.275 35 A CA -0.554 51.561 52.037 0.131 0.000 0.804 35 A CB -0.198 18.831 19.000 0.049 0.000 1.152 35 A HN 0.579 nan 8.150 nan 0.000 0.487 36 I N 2.672 123.326 120.570 0.141 0.000 2.396 36 I HA 0.229 4.399 4.170 -0.000 0.000 0.289 36 I C -0.036 176.112 176.117 0.052 0.000 1.056 36 I CA 0.139 61.500 61.300 0.103 0.000 1.365 36 I CB 1.471 39.471 38.000 -0.000 0.000 1.407 36 I HN 0.329 nan 8.210 nan 0.000 0.509 37 V N 6.010 125.946 119.914 0.037 0.000 2.347 37 V HA 0.787 4.907 4.120 -0.000 0.000 0.280 37 V C 0.417 176.469 176.094 -0.070 0.000 1.021 37 V CA -0.536 61.751 62.300 -0.021 0.000 0.847 37 V CB 0.825 32.585 31.823 -0.105 0.000 0.990 37 V HN 0.996 nan 8.190 nan 0.000 0.444 38 G N 5.128 113.920 108.800 -0.014 0.000 2.860 38 G HA2 -0.131 3.828 3.960 -0.000 0.000 0.547 38 G HA3 -0.131 3.828 3.960 -0.000 0.000 0.547 38 G C -0.671 174.206 174.900 -0.037 0.000 1.103 38 G CA -0.832 44.251 45.100 -0.029 0.000 1.126 38 G HN 0.717 nan 8.290 nan 0.000 0.490 39 L N 2.596 123.816 121.223 -0.005 0.000 2.536 39 L HA 0.496 4.836 4.340 -0.000 0.000 0.242 39 L C 1.418 178.293 176.870 0.007 0.000 1.280 39 L CA 0.139 54.968 54.840 -0.017 0.000 1.221 39 L CB -0.212 41.843 42.059 -0.008 0.000 1.449 39 L HN 0.602 nan 8.230 nan 0.000 0.405 40 G N 0.095 108.903 108.800 0.013 0.000 2.736 40 G HA2 0.189 4.149 3.960 -0.000 0.000 0.229 40 G HA3 0.189 4.149 3.960 -0.000 0.000 0.229 40 G C 0.642 175.581 174.900 0.065 0.000 1.380 40 G CA -0.416 44.721 45.100 0.061 0.000 1.040 40 G HN 0.325 nan 8.290 nan 0.000 0.568 41 K N -1.585 118.884 120.400 0.116 0.000 2.001 41 K HA -0.204 4.116 4.320 -0.000 0.000 0.214 41 K C 2.137 178.805 176.600 0.114 0.000 1.050 41 K CA 1.747 58.103 56.287 0.116 0.000 0.934 41 K CB -0.458 32.133 32.500 0.152 0.000 0.718 41 K HN 0.415 nan 8.250 nan 0.000 0.443 42 Y N 0.817 121.125 120.300 0.014 0.000 2.145 42 Y HA -0.185 4.365 4.550 -0.000 0.000 0.286 42 Y C 2.017 177.822 175.900 -0.159 0.000 1.145 42 Y CA 1.365 59.433 58.100 -0.053 0.000 1.148 42 Y CB -0.698 37.768 38.460 0.011 0.000 0.981 42 Y HN 0.214 nan 8.280 nan 0.000 0.507 43 A N -0.390 122.328 122.820 -0.170 0.000 1.883 43 A HA -0.177 4.142 4.320 -0.000 0.000 0.217 43 A C 2.020 179.429 177.584 -0.292 0.000 1.186 43 A CA 2.087 53.935 52.037 -0.315 0.000 0.624 43 A CB -1.009 17.875 19.000 -0.195 0.000 0.822 43 A HN 0.429 nan 8.150 nan 0.000 0.444 44 L N -0.141 120.984 121.223 -0.163 0.000 2.341 44 L HA 0.053 4.393 4.340 -0.000 0.000 0.214 44 L C 1.985 178.792 176.870 -0.104 0.000 1.115 44 L CA 1.053 55.833 54.840 -0.100 0.000 0.820 44 L CB -0.577 41.474 42.059 -0.014 0.000 0.944 44 L HN 0.360 nan 8.230 nan 0.000 0.452 45 N N -1.216 117.392 118.700 -0.152 0.000 2.305 45 N HA -0.039 4.701 4.740 -0.000 0.000 0.179 45 N C 1.480 176.788 175.510 -0.337 0.000 1.019 45 N CA 0.773 53.732 53.050 -0.151 0.000 0.869 45 N CB 0.352 38.800 38.487 -0.065 0.000 1.000 45 N HN 0.313 nan 8.380 nan 0.000 0.431 46 Q N 0.112 119.541 119.800 -0.617 0.000 2.499 46 Q HA 0.228 4.568 4.340 -0.000 0.000 0.213 46 Q C 2.158 177.536 176.000 -1.037 0.000 0.929 46 Q CA 0.155 55.306 55.803 -1.087 0.000 0.904 46 Q CB -0.013 27.773 28.738 -1.587 0.000 1.052 46 Q HN 0.179 nan 8.270 nan 0.000 0.589 47 I N 1.002 121.002 120.570 -0.951 0.000 2.233 47 I HA -0.170 4.000 4.170 -0.000 0.000 0.243 47 I C 2.298 178.178 176.117 -0.396 0.000 1.093 47 I CA 0.843 61.739 61.300 -0.674 0.000 1.380 47 I CB -0.872 36.701 38.000 -0.712 0.000 1.067 47 I HN 0.135 nan 8.210 nan 0.000 0.413 48 L N 1.270 122.297 121.223 -0.328 0.000 1.994 48 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 48 L C -0.370 176.411 176.870 -0.148 0.000 1.071 48 L CA 2.424 57.090 54.840 -0.290 0.000 0.745 48 L CB -2.061 39.626 42.059 -0.621 0.000 0.892 48 L HN 0.106 nan 8.230 nan 0.000 0.431 49 P HA -0.062 nan 4.420 nan 0.000 0.222 49 P C 1.336 178.639 177.300 0.004 0.000 1.147 49 P CA 1.355 64.492 63.100 0.061 0.000 0.790 49 P CB -0.168 31.532 31.700 0.000 0.000 0.780 50 G N -2.178 106.534 108.800 -0.147 0.000 2.776 50 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.209 50 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.209 50 G C 0.922 175.739 174.900 -0.139 0.000 1.145 50 G CA 0.002 45.019 45.100 -0.139 0.000 0.791 50 G HN 0.170 nan 8.290 nan 0.000 0.530 51 F N 1.394 121.317 119.950 -0.046 0.000 2.234 51 F HA 0.176 4.703 4.527 -0.000 0.000 0.296 51 F C 2.855 178.674 175.800 0.031 0.000 1.089 51 F CA 0.651 58.642 58.000 -0.015 0.000 1.343 51 F CB -0.147 38.829 39.000 -0.040 0.000 1.040 51 F HN 0.205 nan 8.300 nan 0.000 0.498 52 A N 0.151 123.106 122.820 0.226 0.000 1.997 52 A HA -0.195 4.125 4.320 -0.000 0.000 0.221 52 A C 2.467 180.116 177.584 0.107 0.000 1.172 52 A CA 1.985 54.116 52.037 0.156 0.000 0.645 52 A CB -1.570 17.507 19.000 0.128 0.000 0.813 52 A HN 0.410 nan 8.150 nan 0.000 0.454 53 G N -1.656 107.195 108.800 0.085 0.000 2.712 53 G HA2 0.142 4.102 3.960 -0.000 0.000 0.212 53 G HA3 0.142 4.102 3.960 -0.000 0.000 0.212 53 G C 0.631 175.553 174.900 0.036 0.000 1.142 53 G CA 0.541 45.675 45.100 0.058 0.000 0.789 53 G HN 0.512 nan 8.290 nan 0.000 0.535 54 C N 0.249 119.577 119.300 0.048 0.000 2.727 54 C HA 0.209 4.669 4.460 -0.000 0.000 0.401 54 C C 1.587 176.566 174.990 -0.018 0.000 1.294 54 C CA 0.028 59.063 59.018 0.029 0.000 2.134 54 C CB 0.776 28.580 27.740 0.106 0.000 2.724 54 C HN 0.543 nan 8.230 nan 0.000 0.677 55 Q N -0.476 119.237 119.800 -0.146 0.000 2.246 55 Q HA 0.120 4.460 4.340 -0.000 0.000 0.222 55 Q C 0.187 175.803 176.000 -0.640 0.000 0.851 55 Q CA 0.616 56.181 55.803 -0.398 0.000 0.945 55 Q CB 0.375 28.775 28.738 -0.563 0.000 1.122 55 Q HN 0.789 nan 8.270 nan 0.000 0.508 56 H N -1.514 117.631 119.070 0.125 0.000 3.109 56 H HA 0.378 4.934 4.556 -0.000 0.000 0.248 56 H C -0.588 174.894 175.328 0.256 0.000 1.177 56 H CA -0.098 56.038 56.048 0.148 0.000 0.977 56 H CB 0.935 30.748 29.762 0.086 0.000 2.165 56 H HN -0.098 nan 8.280 nan 0.000 0.693 57 S N 1.218 117.144 115.700 0.377 0.000 2.569 57 S HA 0.766 5.236 4.470 -0.000 0.000 0.280 57 S C -0.049 174.833 174.600 0.470 0.000 1.111 57 S CA -0.968 57.565 58.200 0.554 0.000 0.887 57 S CB 2.896 66.526 63.200 0.717 0.000 1.095 57 S HN 0.518 nan 8.310 nan 0.000 0.476 58 R N 0.101 120.829 120.500 0.379 0.000 2.764 58 R HA 0.644 4.984 4.340 -0.000 0.000 0.270 58 R C -1.726 174.403 176.300 -0.284 0.000 1.014 58 R CA -0.987 55.136 56.100 0.038 0.000 0.904 58 R CB 0.705 31.040 30.300 0.058 0.000 1.236 58 R HN 0.537 nan 8.270 nan 0.000 0.466 59 I N 2.182 122.453 120.570 -0.499 0.000 2.282 59 I HA 0.134 4.304 4.170 -0.000 0.000 0.290 59 I C 0.681 176.689 176.117 -0.181 0.000 1.090 59 I CA -0.300 60.697 61.300 -0.505 0.000 1.231 59 I CB 1.366 39.005 38.000 -0.601 0.000 1.434 59 I HN 0.814 nan 8.210 nan 0.000 0.487 60 E N 4.929 125.075 120.200 -0.089 0.000 2.107 60 E HA 0.096 4.445 4.350 -0.000 0.000 0.191 60 E C 0.407 177.002 176.600 -0.009 0.000 0.982 60 E CA 0.830 57.207 56.400 -0.039 0.000 0.809 60 E CB 0.402 30.079 29.700 -0.039 0.000 0.756 60 E HN 0.738 nan 8.360 nan 0.000 0.459 61 A N -1.138 121.682 122.820 0.000 0.000 2.581 61 A HA 0.636 4.956 4.320 -0.000 0.000 0.290 61 A C -1.595 176.016 177.584 0.046 0.000 1.119 61 A CA -0.791 51.277 52.037 0.052 0.000 0.670 61 A CB 0.794 19.864 19.000 0.117 0.000 1.280 61 A HN 0.076 nan 8.150 nan 0.000 0.425 62 L N -0.179 121.096 121.223 0.086 0.000 2.333 62 L HA 0.802 5.142 4.340 -0.000 0.000 0.263 62 L C -1.165 175.771 176.870 0.111 0.000 1.014 62 L CA -1.197 53.681 54.840 0.064 0.000 0.820 62 L CB 2.238 44.315 42.059 0.031 0.000 1.352 62 L HN 0.461 nan 8.230 nan 0.000 0.421 63 V N 0.574 120.524 119.914 0.059 0.000 2.524 63 V HA 0.614 4.734 4.120 -0.000 0.000 0.297 63 V C -0.478 175.546 176.094 -0.118 0.000 1.035 63 V CA -0.341 61.978 62.300 0.032 0.000 0.867 63 V CB 1.511 33.387 31.823 0.088 0.000 1.004 63 V HN 0.803 nan 8.190 nan 0.000 0.426 64 S N 2.853 118.402 115.700 -0.251 0.000 2.607 64 S HA 0.739 5.209 4.470 -0.000 0.000 0.273 64 S C 0.590 174.895 174.600 -0.491 0.000 1.148 64 S CA 0.275 58.283 58.200 -0.320 0.000 0.833 64 S CB 2.112 65.253 63.200 -0.099 0.000 1.130 64 S HN 1.018 nan 8.310 nan 0.000 0.470 65 G N 1.545 110.159 108.800 -0.310 0.000 3.393 65 G HA2 0.175 4.135 3.960 -0.000 0.000 0.255 65 G HA3 0.175 4.135 3.960 -0.000 0.000 0.255 65 G C 0.043 174.945 174.900 0.003 0.000 1.097 65 G CA -0.232 44.803 45.100 -0.108 0.000 0.780 65 G HN 0.579 nan 8.290 nan 0.000 0.540 66 N N 0.941 119.633 118.700 -0.014 0.000 2.804 66 N HA 0.357 5.097 4.740 -0.000 0.000 0.251 66 N C 1.374 176.879 175.510 -0.009 0.000 1.250 66 N CA 0.178 53.233 53.050 0.007 0.000 0.820 66 N CB 1.168 39.670 38.487 0.025 0.000 1.156 66 N HN -0.031 nan 8.380 nan 0.000 0.512 67 A N 2.783 125.594 122.820 -0.014 0.000 1.915 67 A HA -0.262 4.058 4.320 -0.000 0.000 0.220 67 A C 1.761 179.341 177.584 -0.007 0.000 1.198 67 A CA 1.884 53.911 52.037 -0.016 0.000 0.647 67 A CB -0.321 18.670 19.000 -0.015 0.000 0.825 67 A HN 0.649 nan 8.150 nan 0.000 0.456 68 E N -0.247 119.952 120.200 -0.001 0.000 2.023 68 E HA -0.197 4.153 4.350 -0.000 0.000 0.196 68 E C 2.013 178.617 176.600 0.006 0.000 1.003 68 E CA 1.716 58.117 56.400 0.003 0.000 0.809 68 E CB -0.325 29.379 29.700 0.005 0.000 0.755 68 E HN 0.760 nan 8.360 nan 0.000 0.449 69 K N 0.527 120.933 120.400 0.010 0.000 2.009 69 K HA -0.120 4.200 4.320 -0.000 0.000 0.210 69 K C 2.120 178.730 176.600 0.017 0.000 1.049 69 K CA 1.512 57.809 56.287 0.016 0.000 0.929 69 K CB -0.308 32.204 32.500 0.020 0.000 0.714 69 K HN 0.141 nan 8.250 nan 0.000 0.440 70 A N 1.400 124.225 122.820 0.008 0.000 2.084 70 A HA -0.189 4.130 4.320 -0.000 0.000 0.221 70 A C 1.825 179.418 177.584 0.015 0.000 1.161 70 A CA 1.540 53.582 52.037 0.008 0.000 0.653 70 A CB -0.356 18.639 19.000 -0.010 0.000 0.802 70 A HN 0.265 nan 8.150 nan 0.000 0.457 71 K N -0.150 120.255 120.400 0.010 0.000 1.995 71 K HA 0.060 4.379 4.320 -0.000 0.000 0.207 71 K C 1.891 178.500 176.600 0.015 0.000 1.041 71 K CA 1.243 57.535 56.287 0.008 0.000 0.942 71 K CB -0.804 31.696 32.500 0.001 0.000 0.731 71 K HN 0.555 nan 8.250 nan 0.000 0.439 72 I N 1.461 122.039 120.570 0.014 0.000 2.185 72 I HA -0.306 3.864 4.170 -0.000 0.000 0.246 72 I C 2.330 178.465 176.117 0.030 0.000 1.088 72 I CA 1.205 62.513 61.300 0.014 0.000 1.347 72 I CB -0.457 37.550 38.000 0.012 0.000 1.041 72 I HN -0.131 nan 8.210 nan 0.000 0.415 73 V N 0.999 120.947 119.914 0.056 0.000 2.343 73 V HA -0.302 3.818 4.120 -0.000 0.000 0.247 73 V C 2.745 178.928 176.094 0.148 0.000 1.051 73 V CA 1.933 64.305 62.300 0.121 0.000 1.036 73 V CB -1.128 30.758 31.823 0.105 0.000 0.654 73 V HN 0.516 nan 8.190 nan 0.000 0.451 74 A N 0.231 123.101 122.820 0.083 0.000 1.883 74 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 74 A C 2.468 180.086 177.584 0.057 0.000 1.186 74 A CA 2.427 54.508 52.037 0.072 0.000 0.624 74 A CB -0.943 18.080 19.000 0.038 0.000 0.822 74 A HN 0.587 nan 8.150 nan 0.000 0.444 75 A N -0.053 122.781 122.820 0.024 0.000 1.851 75 A HA -0.241 4.079 4.320 -0.000 0.000 0.216 75 A C 1.882 179.440 177.584 -0.044 0.000 1.195 75 A CA 1.864 53.897 52.037 -0.007 0.000 0.622 75 A CB -0.820 18.170 19.000 -0.016 0.000 0.831 75 A HN 0.653 nan 8.150 nan 0.000 0.444 76 E N -1.574 118.576 120.200 -0.083 0.000 2.097 76 E HA -0.235 4.115 4.350 -0.000 0.000 0.196 76 E C 1.168 177.521 176.600 -0.413 0.000 1.000 76 E CA 1.793 58.036 56.400 -0.261 0.000 0.804 76 E CB -0.303 29.196 29.700 -0.336 0.000 0.740 76 E HN 0.843 nan 8.360 nan 0.000 0.454 77 Y N -0.574 119.712 120.300 -0.023 0.000 2.524 77 Y HA 0.292 4.842 4.550 -0.000 0.000 0.266 77 Y C 1.179 177.059 175.900 -0.033 0.000 1.180 77 Y CA 0.105 58.186 58.100 -0.031 0.000 1.244 77 Y CB 0.946 39.377 38.460 -0.048 0.000 1.125 77 Y HN 0.043 nan 8.280 nan 0.000 0.524 78 G N 1.200 110.033 108.800 0.054 0.000 2.366 78 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.299 78 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.299 78 G C -0.259 174.665 174.900 0.039 0.000 1.020 78 G CA 0.266 45.385 45.100 0.033 0.000 1.026 78 G HN 0.155 nan 8.290 nan 0.000 0.512 79 V N 0.691 120.635 119.914 0.050 0.000 2.465 79 V HA 0.243 4.363 4.120 -0.000 0.000 0.279 79 V C 0.843 176.951 176.094 0.024 0.000 1.045 79 V CA -0.864 61.455 62.300 0.032 0.000 0.938 79 V CB 1.755 33.598 31.823 0.033 0.000 0.986 79 V HN 0.480 nan 8.190 nan 0.000 0.467 80 D N 8.069 128.479 120.400 0.018 0.000 2.426 80 D HA 0.007 4.647 4.640 -0.000 0.000 0.261 80 D C -1.122 175.183 176.300 0.009 0.000 1.245 80 D CA -1.215 52.792 54.000 0.011 0.000 0.917 80 D CB 1.490 42.296 40.800 0.009 0.000 1.123 80 D HN 0.331 nan 8.370 nan 0.000 0.508 81 P HA -0.161 nan 4.420 nan 0.000 0.227 81 P C 0.732 178.015 177.300 -0.028 0.000 1.145 81 P CA 0.876 63.971 63.100 -0.009 0.000 0.769 81 P CB 0.212 31.905 31.700 -0.011 0.000 0.769 82 R N -0.114 120.366 120.500 -0.033 0.000 2.254 82 R HA 0.129 4.469 4.340 -0.000 0.000 0.195 82 R C 1.447 177.692 176.300 -0.092 0.000 0.957 82 R CA 0.353 56.414 56.100 -0.066 0.000 1.024 82 R CB 0.066 30.335 30.300 -0.052 0.000 0.952 82 R HN 0.188 nan 8.270 nan 0.000 0.484 83 K N 1.250 121.641 120.400 -0.015 0.000 2.827 83 K HA 0.258 4.578 4.320 -0.000 0.000 0.222 83 K C -0.381 176.314 176.600 0.158 0.000 1.114 83 K CA 0.117 56.456 56.287 0.087 0.000 1.206 83 K CB 0.460 33.037 32.500 0.128 0.000 1.035 83 K HN 0.101 nan 8.250 nan 0.000 0.464 84 I N 1.901 122.481 120.570 0.015 0.000 2.371 84 I HA 0.205 4.375 4.170 -0.000 0.000 0.282 84 I C -0.484 175.641 176.117 0.013 0.000 1.031 84 I CA -0.803 60.537 61.300 0.066 0.000 1.180 84 I CB 0.293 38.296 38.000 0.004 0.000 1.336 84 I HN 0.034 nan 8.210 nan 0.000 0.467 85 Y N 4.490 124.790 120.300 -0.001 0.000 2.418 85 Y HA 0.395 4.944 4.550 -0.000 0.000 0.327 85 Y C 0.636 176.503 175.900 -0.055 0.000 1.309 85 Y CA -0.757 57.349 58.100 0.010 0.000 1.423 85 Y CB 0.603 39.118 38.460 0.092 0.000 1.423 85 Y HN 0.512 nan 8.280 nan 0.000 0.532 86 D N -1.855 118.624 120.400 0.133 0.000 2.614 86 D HA 0.102 4.742 4.640 -0.000 0.000 0.264 86 D C -0.640 175.661 176.300 0.002 0.000 1.092 86 D CA -0.613 53.330 54.000 -0.095 0.000 1.071 86 D CB 0.584 41.354 40.800 -0.051 0.000 1.443 86 D HN 0.458 nan 8.370 nan 0.000 0.528 87 Y N -0.185 120.240 120.300 0.209 0.000 2.619 87 Y HA 0.040 4.589 4.550 -0.000 0.000 0.308 87 Y C 2.240 178.240 175.900 0.167 0.000 1.192 87 Y CA 0.677 58.933 58.100 0.259 0.000 1.319 87 Y CB -0.327 38.311 38.460 0.296 0.000 1.030 87 Y HN 0.416 nan 8.280 nan 0.000 0.517 88 S N -1.115 114.725 115.700 0.234 0.000 2.539 88 S HA -0.006 4.464 4.470 -0.000 0.000 0.226 88 S C 1.297 175.984 174.600 0.144 0.000 1.054 88 S CA 0.194 58.488 58.200 0.156 0.000 0.910 88 S CB -0.294 62.973 63.200 0.111 0.000 0.818 88 S HN 0.479 nan 8.310 nan 0.000 0.490 89 N N 0.778 119.586 118.700 0.180 0.000 2.204 89 N HA 0.082 4.822 4.740 -0.000 0.000 0.219 89 N C 0.950 176.648 175.510 0.313 0.000 1.151 89 N CA -0.421 52.736 53.050 0.179 0.000 0.867 89 N CB -0.582 37.973 38.487 0.114 0.000 1.043 89 N HN 0.333 nan 8.380 nan 0.000 0.516 90 F N 2.564 122.611 119.950 0.162 0.000 2.147 90 F HA -0.193 4.333 4.527 -0.000 0.000 0.301 90 F C 0.649 176.445 175.800 -0.007 0.000 1.084 90 F CA 1.734 59.792 58.000 0.096 0.000 1.268 90 F CB -0.362 38.688 39.000 0.084 0.000 1.009 90 F HN 0.010 nan 8.300 nan 0.000 0.486 91 D N -0.184 120.092 120.400 -0.208 0.000 2.264 91 D HA -0.171 4.469 4.640 -0.000 0.000 0.208 91 D C 1.944 178.122 176.300 -0.203 0.000 0.966 91 D CA 0.977 54.782 54.000 -0.326 0.000 0.864 91 D CB -0.342 40.377 40.800 -0.135 0.000 0.933 91 D HN 0.324 nan 8.370 nan 0.000 0.499 92 K N 1.213 121.612 120.400 -0.002 0.000 2.519 92 K HA -0.075 4.245 4.320 -0.000 0.000 0.196 92 K C 1.767 178.466 176.600 0.164 0.000 1.041 92 K CA 0.406 56.768 56.287 0.125 0.000 0.954 92 K CB -0.157 32.473 32.500 0.218 0.000 0.774 92 K HN 0.405 nan 8.250 nan 0.000 0.480 93 I N -3.138 117.342 120.570 -0.150 0.000 2.676 93 I HA -0.055 4.115 4.170 -0.000 0.000 0.259 93 I C 1.938 177.939 176.117 -0.193 0.000 1.194 93 I CA 0.989 62.093 61.300 -0.327 0.000 1.473 93 I CB -0.358 37.212 38.000 -0.716 0.000 1.096 93 I HN -0.058 nan 8.210 nan 0.000 0.443 94 A N 2.910 125.617 122.820 -0.189 0.000 2.076 94 A HA -0.223 4.096 4.320 -0.000 0.000 0.220 94 A C 2.432 179.967 177.584 -0.082 0.000 1.160 94 A CA 2.043 53.994 52.037 -0.142 0.000 0.653 94 A CB -0.639 18.284 19.000 -0.129 0.000 0.801 94 A HN 0.758 nan 8.150 nan 0.000 0.455 95 K N -0.340 120.034 120.400 -0.042 0.000 2.025 95 K HA -0.103 4.216 4.320 -0.000 0.000 0.207 95 K C 0.322 176.909 176.600 -0.021 0.000 1.049 95 K CA 1.104 57.379 56.287 -0.019 0.000 0.933 95 K CB -0.386 32.119 32.500 0.010 0.000 0.714 95 K HN 0.218 nan 8.250 nan 0.000 0.438 96 D N 2.462 122.856 120.400 -0.010 0.000 2.358 96 D HA 0.057 4.696 4.640 -0.000 0.000 0.258 96 D C -1.599 174.668 176.300 -0.055 0.000 1.223 96 D CA -2.087 51.904 54.000 -0.016 0.000 0.886 96 D CB 1.534 42.345 40.800 0.018 0.000 1.120 96 D HN 0.133 nan 8.370 nan 0.000 0.482 97 P HA 0.043 nan 4.420 nan 0.000 0.249 97 P C 0.534 177.785 177.300 -0.082 0.000 1.229 97 P CA 0.250 63.309 63.100 -0.068 0.000 0.788 97 P CB 0.469 32.140 31.700 -0.048 0.000 1.072 98 K N -0.183 120.173 120.400 -0.073 0.000 2.426 98 K HA 0.200 4.520 4.320 -0.000 0.000 0.193 98 K C 0.845 177.369 176.600 -0.127 0.000 1.028 98 K CA 0.215 56.453 56.287 -0.081 0.000 1.047 98 K CB 0.163 32.635 32.500 -0.046 0.000 0.821 98 K HN 0.228 nan 8.250 nan 0.000 0.513 99 I N 2.318 122.804 120.570 -0.140 0.000 2.316 99 I HA 0.002 4.172 4.170 -0.000 0.000 0.286 99 I C 0.417 176.380 176.117 -0.256 0.000 1.107 99 I CA -0.187 61.004 61.300 -0.182 0.000 1.219 99 I CB 0.674 38.581 38.000 -0.155 0.000 1.455 99 I HN 0.073 nan 8.210 nan 0.000 0.498 100 D N 4.410 124.570 120.400 -0.399 0.000 2.144 100 D HA -0.000 4.639 4.640 -0.000 0.000 0.200 100 D C 0.846 176.885 176.300 -0.436 0.000 0.978 100 D CA 0.873 54.564 54.000 -0.515 0.000 0.833 100 D CB 0.601 40.800 40.800 -1.003 0.000 0.961 100 D HN 0.558 nan 8.370 nan 0.000 0.470 101 A N -0.136 122.398 122.820 -0.475 0.000 2.583 101 A HA 0.577 4.897 4.320 -0.000 0.000 0.289 101 A C -1.263 176.285 177.584 -0.060 0.000 1.151 101 A CA -0.566 51.337 52.037 -0.223 0.000 0.695 101 A CB 1.884 20.772 19.000 -0.187 0.000 1.290 101 A HN -0.090 nan 8.150 nan 0.000 0.419 102 V N 0.388 120.353 119.914 0.086 0.000 2.656 102 V HA 0.461 4.581 4.120 -0.000 0.000 0.307 102 V C -1.550 174.737 176.094 0.321 0.000 1.051 102 V CA -0.491 61.939 62.300 0.216 0.000 0.893 102 V CB 1.749 33.700 31.823 0.214 0.000 0.999 102 V HN 0.773 nan 8.190 nan 0.000 0.426 103 Y N 4.910 125.353 120.300 0.238 0.000 2.402 103 Y HA 0.585 5.135 4.550 -0.000 0.000 0.332 103 Y C -0.117 175.812 175.900 0.048 0.000 0.960 103 Y CA -1.743 56.459 58.100 0.170 0.000 1.228 103 Y CB 1.157 39.718 38.460 0.169 0.000 1.120 103 Y HN 0.543 nan 8.280 nan 0.000 0.491 104 I N 7.937 128.701 120.570 0.323 0.000 2.308 104 I HA 0.186 4.356 4.170 -0.000 0.000 0.293 104 I C 0.032 176.146 176.117 -0.005 0.000 1.078 104 I CA 0.298 61.627 61.300 0.047 0.000 1.292 104 I CB 0.390 38.348 38.000 -0.070 0.000 1.423 104 I HN 0.508 nan 8.210 nan 0.000 0.493 105 I N 7.781 128.302 120.570 -0.082 0.000 3.064 105 I HA 0.294 4.464 4.170 -0.000 0.000 0.340 105 I C -0.158 175.907 176.117 -0.088 0.000 1.405 105 I CA 0.013 61.269 61.300 -0.073 0.000 0.912 105 I CB -0.114 37.791 38.000 -0.160 0.000 1.993 105 I HN 0.419 nan 8.210 nan 0.000 0.547 106 L N 1.288 122.440 121.223 -0.118 0.000 2.298 106 L HA 0.646 4.986 4.340 -0.000 0.000 0.268 106 L C -2.298 174.341 176.870 -0.385 0.000 1.010 106 L CA -2.124 52.541 54.840 -0.292 0.000 0.812 106 L CB 0.978 42.756 42.059 -0.467 0.000 1.331 106 L HN -0.060 nan 8.230 nan 0.000 0.450 107 P HA 0.012 nan 4.420 nan 0.000 0.267 107 P C -0.119 176.635 177.300 -0.910 0.000 1.201 107 P CA 0.014 62.282 63.100 -1.386 0.000 0.775 107 P CB 0.378 31.294 31.700 -1.308 0.000 0.854 108 N N 0.715 118.936 118.700 -0.798 0.000 2.094 108 N HA -0.160 4.580 4.740 -0.000 0.000 0.191 108 N C 1.576 176.747 175.510 -0.565 0.000 1.023 108 N CA 1.955 54.510 53.050 -0.825 0.000 0.857 108 N CB -0.958 37.388 38.487 -0.235 0.000 1.013 108 N HN 0.484 nan 8.380 nan 0.000 0.426 109 S N -0.012 115.497 115.700 -0.318 0.000 2.474 109 S HA 0.001 4.471 4.470 -0.000 0.000 0.235 109 S C 1.644 176.159 174.600 -0.142 0.000 0.997 109 S CA 0.513 58.611 58.200 -0.171 0.000 0.949 109 S CB -0.116 63.024 63.200 -0.100 0.000 0.766 109 S HN 0.067 nan 8.310 nan 0.000 0.517 110 L N 0.885 121.979 121.223 -0.216 0.000 2.554 110 L HA 0.333 4.673 4.340 -0.000 0.000 0.225 110 L C 2.075 178.971 176.870 0.043 0.000 1.104 110 L CA 0.532 55.307 54.840 -0.108 0.000 0.866 110 L CB -1.090 40.789 42.059 -0.299 0.000 1.047 110 L HN 0.405 nan 8.230 nan 0.000 0.468 111 H N -0.220 118.798 119.070 -0.088 0.000 2.257 111 H HA -0.282 4.274 4.556 -0.000 0.000 0.292 111 H C 2.182 177.551 175.328 0.068 0.000 1.075 111 H CA 1.196 57.227 56.048 -0.028 0.000 1.212 111 H CB 0.078 29.831 29.762 -0.015 0.000 1.354 111 H HN 0.398 nan 8.280 nan 0.000 0.497 112 A N 1.032 123.985 122.820 0.222 0.000 1.869 112 A HA -0.338 3.981 4.320 -0.000 0.000 0.218 112 A C 2.175 179.868 177.584 0.182 0.000 1.203 112 A CA 2.188 54.332 52.037 0.178 0.000 0.638 112 A CB -1.017 18.061 19.000 0.131 0.000 0.831 112 A HN 0.640 nan 8.150 nan 0.000 0.450 113 E N -1.288 119.017 120.200 0.176 0.000 2.095 113 E HA -0.275 4.075 4.350 -0.000 0.000 0.212 113 E C 1.623 178.307 176.600 0.141 0.000 1.044 113 E CA 2.167 58.658 56.400 0.152 0.000 0.857 113 E CB -0.328 29.487 29.700 0.192 0.000 0.764 113 E HN 0.609 nan 8.360 nan 0.000 0.462 114 F N -0.192 119.752 119.950 -0.009 0.000 2.604 114 F HA 0.072 4.599 4.527 -0.000 0.000 0.298 114 F C 2.082 177.906 175.800 0.040 0.000 1.131 114 F CA 0.733 58.711 58.000 -0.037 0.000 1.457 114 F CB -0.322 38.524 39.000 -0.258 0.000 1.095 114 F HN 0.126 nan 8.300 nan 0.000 0.574 115 A N 0.284 123.217 122.820 0.189 0.000 1.874 115 A HA -0.043 4.277 4.320 -0.000 0.000 0.214 115 A C 2.226 179.852 177.584 0.069 0.000 1.189 115 A CA 1.142 53.206 52.037 0.046 0.000 0.615 115 A CB -0.803 18.272 19.000 0.125 0.000 0.830 115 A HN 0.307 nan 8.150 nan 0.000 0.443 116 I N -0.787 119.909 120.570 0.210 0.000 2.202 116 I HA -0.233 3.937 4.170 -0.000 0.000 0.242 116 I C 2.648 178.869 176.117 0.173 0.000 1.091 116 I CA 1.263 62.717 61.300 0.256 0.000 1.368 116 I CB -0.358 37.747 38.000 0.175 0.000 1.058 116 I HN 0.241 nan 8.210 nan 0.000 0.410 117 R N 0.719 121.293 120.500 0.123 0.000 2.193 117 R HA -0.083 4.256 4.340 -0.000 0.000 0.229 117 R C 2.350 178.698 176.300 0.081 0.000 1.110 117 R CA 1.173 57.330 56.100 0.096 0.000 0.988 117 R CB -0.290 30.066 30.300 0.094 0.000 0.871 117 R HN 0.394 nan 8.270 nan 0.000 0.458 118 A N 0.485 123.383 122.820 0.129 0.000 1.874 118 A HA -0.081 4.238 4.320 -0.000 0.000 0.214 118 A C 1.706 179.229 177.584 -0.102 0.000 1.189 118 A CA 0.844 52.869 52.037 -0.020 0.000 0.615 118 A CB -0.443 18.546 19.000 -0.018 0.000 0.830 118 A HN 0.148 nan 8.150 nan 0.000 0.443 119 F N 0.640 120.615 119.950 0.042 0.000 2.171 119 F HA -0.096 4.430 4.527 -0.001 0.000 0.300 119 F C 2.192 177.972 175.800 -0.034 0.000 1.090 119 F CA 1.590 59.590 58.000 0.001 0.000 1.293 119 F CB -0.294 38.722 39.000 0.028 0.000 1.013 119 F HN 0.147 nan 8.300 nan 0.000 0.486 120 K N -0.318 120.173 120.400 0.151 0.000 2.362 120 K HA 0.022 4.342 4.320 -0.000 0.000 0.200 120 K C 1.846 178.438 176.600 -0.014 0.000 1.046 120 K CA 0.845 57.165 56.287 0.055 0.000 0.952 120 K CB -0.269 32.252 32.500 0.036 0.000 0.753 120 K HN 0.189 nan 8.250 nan 0.000 0.466 121 A N 0.529 123.312 122.820 -0.061 0.000 2.278 121 A HA 0.201 4.521 4.320 -0.000 0.000 0.212 121 A C 1.313 178.828 177.584 -0.114 0.000 1.213 121 A CA 0.618 52.572 52.037 -0.139 0.000 0.840 121 A CB -0.390 18.443 19.000 -0.279 0.000 0.866 121 A HN 0.372 nan 8.150 nan 0.000 0.489 122 G N -0.376 108.391 108.800 -0.054 0.000 2.168 122 G HA2 -0.261 3.698 3.960 -0.000 0.000 0.257 122 G HA3 -0.261 3.698 3.960 -0.000 0.000 0.257 122 G C 0.135 174.959 174.900 -0.128 0.000 0.997 122 G CA 0.758 45.819 45.100 -0.065 0.000 0.708 122 G HN 0.460 nan 8.290 nan 0.000 0.520 123 K N -0.030 120.293 120.400 -0.129 0.000 2.139 123 K HA 0.561 4.881 4.320 -0.000 0.000 0.243 123 K C 0.166 176.683 176.600 -0.137 0.000 0.983 123 K CA -0.856 55.319 56.287 -0.185 0.000 0.890 123 K CB 0.811 33.203 32.500 -0.179 0.000 1.090 123 K HN 0.459 nan 8.250 nan 0.000 0.445 124 H N -0.766 118.306 119.070 0.004 0.000 2.551 124 H HA 0.304 4.860 4.556 -0.000 0.000 0.358 124 H C -0.328 174.975 175.328 -0.042 0.000 1.151 124 H CA -0.552 55.554 56.048 0.096 0.000 1.374 124 H CB 1.141 31.001 29.762 0.162 0.000 1.473 124 H HN 0.034 nan 8.280 nan 0.000 0.574 125 V N 3.090 123.068 119.914 0.107 0.000 2.555 125 V HA 0.202 4.322 4.120 -0.000 0.000 0.302 125 V C -0.432 175.708 176.094 0.077 0.000 1.038 125 V CA -0.785 61.480 62.300 -0.059 0.000 0.887 125 V CB 1.531 33.090 31.823 -0.441 0.000 0.991 125 V HN 0.640 nan 8.190 nan 0.000 0.434 126 M N 6.152 125.775 119.600 0.038 0.000 2.018 126 M HA 0.532 5.011 4.480 -0.000 0.000 0.311 126 M C -1.052 175.202 176.300 -0.077 0.000 0.928 126 M CA 0.079 55.333 55.300 -0.076 0.000 0.911 126 M CB 0.867 33.325 32.600 -0.236 0.000 1.447 126 M HN 0.738 nan 8.290 nan 0.000 0.407 127 C N 4.254 123.528 119.300 -0.044 0.000 2.355 127 C HA 0.659 5.119 4.460 -0.000 0.000 0.332 127 C C 0.415 175.343 174.990 -0.103 0.000 1.255 127 C CA -0.448 58.522 59.018 -0.079 0.000 1.792 127 C CB 0.861 28.545 27.740 -0.093 0.000 2.300 127 C HN 0.879 nan 8.230 nan 0.000 0.515 128 E N 2.329 122.435 120.200 -0.157 0.000 2.410 128 E HA 0.227 4.576 4.350 -0.000 0.000 0.255 128 E C -0.235 176.280 176.600 -0.141 0.000 1.194 128 E CA 0.168 56.529 56.400 -0.065 0.000 0.955 128 E CB 0.748 30.462 29.700 0.023 0.000 0.988 128 E HN 0.773 nan 8.360 nan 0.000 0.461 129 K N 0.834 121.170 120.400 -0.106 0.000 2.098 129 K HA 0.529 4.849 4.320 -0.000 0.000 0.258 129 K C -2.374 174.262 176.600 0.060 0.000 0.973 129 K CA -1.660 54.538 56.287 -0.149 0.000 0.898 129 K CB 0.587 32.779 32.500 -0.513 0.000 1.057 129 K HN 0.116 nan 8.250 nan 0.000 0.447 130 P HA -0.018 nan 4.420 nan 0.000 0.277 130 P C 0.381 177.781 177.300 0.167 0.000 1.240 130 P CA -0.564 62.557 63.100 0.035 0.000 0.798 130 P CB 1.059 32.777 31.700 0.030 0.000 0.979 131 M N 1.848 121.522 119.600 0.125 0.000 2.352 131 M HA -0.204 4.276 4.480 -0.000 0.000 0.260 131 M C 0.538 177.008 176.300 0.283 0.000 1.068 131 M CA 2.682 58.093 55.300 0.184 0.000 1.082 131 M CB -0.410 32.273 32.600 0.137 0.000 1.262 131 M HN 0.586 nan 8.290 nan 0.000 0.444 132 A N -2.048 120.860 122.820 0.147 0.000 2.568 132 A HA 0.470 4.790 4.320 -0.000 0.000 0.291 132 A C 0.292 177.894 177.584 0.030 0.000 1.159 132 A CA -0.027 52.058 52.037 0.081 0.000 0.679 132 A CB 0.303 19.357 19.000 0.090 0.000 1.285 132 A HN 0.450 nan 8.150 nan 0.000 0.428 133 T N -1.373 113.186 114.554 0.008 0.000 3.235 133 T HA 0.473 4.822 4.350 -0.000 0.000 0.251 133 T C 0.265 174.983 174.700 0.029 0.000 1.060 133 T CA 0.674 62.786 62.100 0.020 0.000 0.949 133 T CB -1.178 67.696 68.868 0.009 0.000 1.020 133 T HN 2.015 nan 8.240 nan 0.000 0.564 134 S N -1.094 114.621 115.700 0.025 0.000 2.558 134 S HA 0.399 4.869 4.470 -0.000 0.000 0.277 134 S C 0.499 175.101 174.600 0.004 0.000 1.143 134 S CA -0.574 57.635 58.200 0.015 0.000 0.865 134 S CB 1.226 64.433 63.200 0.012 0.000 1.102 134 S HN -0.088 nan 8.310 nan 0.000 0.454 135 V N 2.022 121.924 119.914 -0.020 0.000 2.343 135 V HA -0.123 3.997 4.120 -0.000 0.000 0.247 135 V C 3.045 179.120 176.094 -0.033 0.000 1.051 135 V CA 2.543 64.814 62.300 -0.048 0.000 1.036 135 V CB -1.623 30.139 31.823 -0.102 0.000 0.654 135 V HN 1.072 nan 8.190 nan 0.000 0.451 136 A N -0.047 122.758 122.820 -0.024 0.000 1.908 136 A HA -0.276 4.044 4.320 -0.000 0.000 0.218 136 A C 1.967 179.556 177.584 0.008 0.000 1.181 136 A CA 2.191 54.221 52.037 -0.013 0.000 0.627 136 A CB -0.658 18.337 19.000 -0.009 0.000 0.818 136 A HN 0.519 nan 8.150 nan 0.000 0.445 137 D N -1.147 119.265 120.400 0.020 0.000 2.269 137 D HA -0.057 4.583 4.640 -0.000 0.000 0.208 137 D C 1.807 178.143 176.300 0.059 0.000 0.963 137 D CA 0.839 54.864 54.000 0.042 0.000 0.864 137 D CB -0.321 40.507 40.800 0.046 0.000 0.936 137 D HN 0.466 nan 8.370 nan 0.000 0.505 138 C N -0.215 119.113 119.300 0.045 0.000 2.486 138 C HA -0.029 4.430 4.460 -0.000 0.000 0.279 138 C C 2.566 177.586 174.990 0.050 0.000 1.302 138 C CA 0.139 59.193 59.018 0.059 0.000 1.720 138 C CB -0.585 27.178 27.740 0.039 0.000 2.030 138 C HN 0.294 nan 8.230 nan 0.000 0.490 139 Q N 1.265 121.077 119.800 0.021 0.000 2.084 139 Q HA -0.110 4.230 4.340 -0.000 0.000 0.202 139 Q C 2.333 178.346 176.000 0.021 0.000 0.978 139 Q CA 1.700 57.509 55.803 0.010 0.000 0.844 139 Q CB -0.322 28.409 28.738 -0.011 0.000 0.898 139 Q HN 0.551 nan 8.270 nan 0.000 0.426 140 R N -0.729 119.791 120.500 0.033 0.000 2.081 140 R HA -0.102 4.238 4.340 -0.000 0.000 0.235 140 R C 2.412 178.753 176.300 0.068 0.000 1.131 140 R CA 1.777 57.902 56.100 0.042 0.000 0.960 140 R CB -0.384 29.946 30.300 0.050 0.000 0.856 140 R HN 0.376 nan 8.270 nan 0.000 0.436 141 M N 0.240 119.904 119.600 0.107 0.000 2.159 141 M HA -0.163 4.317 4.480 -0.000 0.000 0.263 141 M C 2.232 178.596 176.300 0.106 0.000 1.063 141 M CA 1.642 57.054 55.300 0.186 0.000 1.110 141 M CB -0.238 32.494 32.600 0.219 0.000 1.374 141 M HN 0.126 nan 8.290 nan 0.000 0.411 142 I N -0.067 120.533 120.570 0.049 0.000 2.252 142 I HA -0.278 3.892 4.170 -0.000 0.000 0.245 142 I C 1.830 177.893 176.117 -0.089 0.000 1.102 142 I CA 1.044 62.335 61.300 -0.016 0.000 1.385 142 I CB -0.641 37.367 38.000 0.014 0.000 1.064 142 I HN 0.274 nan 8.210 nan 0.000 0.414 143 D N 1.367 121.736 120.400 -0.052 0.000 2.117 143 D HA -0.144 4.495 4.640 -0.000 0.000 0.197 143 D C 2.198 178.431 176.300 -0.111 0.000 0.987 143 D CA 1.584 55.546 54.000 -0.064 0.000 0.829 143 D CB -0.077 40.707 40.800 -0.027 0.000 0.961 143 D HN 0.343 nan 8.370 nan 0.000 0.460 144 A N 0.734 123.489 122.820 -0.108 0.000 2.119 144 A HA 0.120 4.440 4.320 -0.000 0.000 0.217 144 A C 2.215 179.482 177.584 -0.530 0.000 1.153 144 A CA 1.516 53.475 52.037 -0.130 0.000 0.692 144 A CB -0.220 18.843 19.000 0.104 0.000 0.799 144 A HN 0.227 nan 8.150 nan 0.000 0.458 145 A N 0.073 122.388 122.820 -0.841 0.000 1.898 145 A HA -0.009 4.311 4.320 -0.000 0.000 0.214 145 A C 2.053 179.323 177.584 -0.523 0.000 1.183 145 A CA 1.392 52.647 52.037 -1.303 0.000 0.622 145 A CB -0.277 18.153 19.000 -0.951 0.000 0.824 145 A HN 0.462 nan 8.150 nan 0.000 0.444 146 K N -0.019 120.205 120.400 -0.294 0.000 2.148 146 K HA 0.014 4.334 4.320 -0.000 0.000 0.204 146 K C 2.235 178.764 176.600 -0.119 0.000 1.050 146 K CA 0.929 57.124 56.287 -0.152 0.000 0.942 146 K CB -0.246 32.196 32.500 -0.098 0.000 0.724 146 K HN 0.428 nan 8.250 nan 0.000 0.446 147 A N 1.570 124.312 122.820 -0.130 0.000 1.855 147 A HA -0.069 4.251 4.320 -0.000 0.000 0.215 147 A C 2.277 179.822 177.584 -0.065 0.000 1.191 147 A CA 1.764 53.754 52.037 -0.078 0.000 0.613 147 A CB -0.618 18.346 19.000 -0.060 0.000 0.829 147 A HN 0.304 nan 8.150 nan 0.000 0.442 148 A N -1.131 121.639 122.820 -0.083 0.000 2.235 148 A HA 0.101 4.421 4.320 -0.000 0.000 0.208 148 A C 0.938 178.501 177.584 -0.035 0.000 1.172 148 A CA 0.791 52.810 52.037 -0.031 0.000 0.786 148 A CB -0.995 18.035 19.000 0.050 0.000 0.804 148 A HN 0.780 nan 8.150 nan 0.000 0.479 149 N N -1.182 117.483 118.700 -0.058 0.000 2.727 149 N HA -0.161 4.579 4.740 -0.000 0.000 0.249 149 N C -0.662 174.868 175.510 0.034 0.000 1.048 149 N CA 0.495 53.532 53.050 -0.022 0.000 0.714 149 N CB -0.405 38.080 38.487 -0.005 0.000 0.959 149 N HN 0.318 nan 8.380 nan 0.000 0.544 150 K N 0.773 121.194 120.400 0.035 0.000 2.313 150 K HA 0.461 4.780 4.320 -0.000 0.000 0.235 150 K C -0.075 176.721 176.600 0.327 0.000 1.035 150 K CA -0.423 56.018 56.287 0.256 0.000 0.868 150 K CB 0.860 33.539 32.500 0.298 0.000 1.232 150 K HN 0.114 nan 8.250 nan 0.000 0.459 151 K N 0.913 121.683 120.400 0.617 0.000 2.156 151 K HA 0.418 4.738 4.320 -0.000 0.000 0.271 151 K C -0.466 176.385 176.600 0.418 0.000 0.995 151 K CA -0.551 55.916 56.287 0.300 0.000 0.890 151 K CB 1.158 33.676 32.500 0.031 0.000 1.073 151 K HN 0.297 nan 8.250 nan 0.000 0.454 152 L N 4.421 125.831 121.223 0.311 0.000 2.305 152 L HA 0.480 4.820 4.340 -0.000 0.000 0.284 152 L C -1.166 175.844 176.870 0.233 0.000 1.013 152 L CA -0.580 54.487 54.840 0.378 0.000 0.819 152 L CB 1.243 43.519 42.059 0.361 0.000 1.227 152 L HN 0.694 nan 8.230 nan 0.000 0.417 153 M N 5.353 125.070 119.600 0.195 0.000 2.326 153 M HA 0.482 4.962 4.480 -0.000 0.000 0.306 153 M C -1.297 175.081 176.300 0.130 0.000 1.054 153 M CA -0.743 54.657 55.300 0.166 0.000 0.922 153 M CB 1.866 34.543 32.600 0.127 0.000 1.632 153 M HN 0.347 nan 8.290 nan 0.000 0.436 154 I N 3.192 123.878 120.570 0.193 0.000 2.440 154 I HA 0.287 4.457 4.170 -0.000 0.000 0.294 154 I C 1.193 177.354 176.117 0.073 0.000 0.995 154 I CA -0.429 60.944 61.300 0.122 0.000 1.306 154 I CB 1.046 39.184 38.000 0.232 0.000 1.407 154 I HN 0.909 nan 8.210 nan 0.000 0.501 155 G N 6.082 114.841 108.800 -0.069 0.000 3.090 155 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.259 155 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.259 155 G C -0.291 174.557 174.900 -0.086 0.000 0.797 155 G CA -0.061 45.036 45.100 -0.005 0.000 2.032 155 G HN 0.469 nan 8.290 nan 0.000 0.614 156 Y N 1.079 121.415 120.300 0.060 0.000 2.714 156 Y HA 0.146 4.696 4.550 -0.000 0.000 0.333 156 Y C 2.121 178.042 175.900 0.036 0.000 1.220 156 Y CA -0.947 57.072 58.100 -0.135 0.000 1.513 156 Y CB 0.359 38.425 38.460 -0.657 0.000 1.435 156 Y HN 0.562 nan 8.280 nan 0.000 0.489 157 R N -1.111 119.553 120.500 0.274 0.000 2.091 157 R HA -0.182 4.158 4.340 -0.000 0.000 0.238 157 R C 1.453 177.884 176.300 0.217 0.000 1.136 157 R CA 1.941 58.225 56.100 0.306 0.000 0.959 157 R CB -1.282 29.143 30.300 0.208 0.000 0.856 157 R HN 0.504 nan 8.270 nan 0.000 0.437 158 C N 1.003 120.430 119.300 0.211 0.000 2.413 158 C HA -0.041 4.419 4.460 -0.000 0.000 0.292 158 C C 1.794 176.803 174.990 0.032 0.000 1.435 158 C CA 0.554 59.683 59.018 0.185 0.000 1.791 158 C CB -1.700 26.293 27.740 0.421 0.000 1.784 158 C HN 0.542 nan 8.230 nan 0.000 0.548 159 H N -2.642 116.275 119.070 -0.254 0.000 2.539 159 H HA 0.017 4.573 4.556 -0.000 0.000 0.267 159 H C 0.495 175.163 175.328 -1.100 0.000 0.982 159 H CA 0.625 56.233 56.048 -0.732 0.000 1.146 159 H CB 0.231 29.485 29.762 -0.846 0.000 1.382 159 H HN 0.587 nan 8.280 nan 0.000 0.577 160 Y N -0.517 119.787 120.300 0.008 0.000 2.738 160 Y HA 0.140 4.689 4.550 -0.000 0.000 0.249 160 Y C -0.285 175.580 175.900 -0.059 0.000 1.157 160 Y CA -0.828 57.240 58.100 -0.053 0.000 1.189 160 Y CB 0.461 38.884 38.460 -0.062 0.000 1.262 160 Y HN 0.032 nan 8.280 nan 0.000 0.554 161 D N 1.029 121.427 120.400 -0.003 0.000 2.274 161 D HA 0.250 4.890 4.640 -0.000 0.000 0.239 161 D C -1.929 174.357 176.300 -0.024 0.000 1.104 161 D CA -2.154 51.836 54.000 -0.017 0.000 0.840 161 D CB 1.764 42.552 40.800 -0.020 0.000 1.100 161 D HN -0.129 nan 8.370 nan 0.000 0.477 162 P HA -0.254 nan 4.420 nan 0.000 0.216 162 P C 1.531 178.824 177.300 -0.011 0.000 1.167 162 P CA 1.455 64.552 63.100 -0.006 0.000 0.914 162 P CB 0.067 31.772 31.700 0.009 0.000 0.793 163 M N -1.471 118.127 119.600 -0.004 0.000 2.159 163 M HA -0.142 4.338 4.480 -0.000 0.000 0.263 163 M C 1.828 178.131 176.300 0.006 0.000 1.063 163 M CA 1.543 56.844 55.300 0.002 0.000 1.110 163 M CB -1.887 30.715 32.600 0.004 0.000 1.374 163 M HN 0.052 nan 8.290 nan 0.000 0.411 164 N N -0.060 118.641 118.700 0.001 0.000 2.142 164 N HA -0.119 4.621 4.740 -0.000 0.000 0.186 164 N C 1.705 177.177 175.510 -0.062 0.000 1.023 164 N CA 0.987 54.042 53.050 0.009 0.000 0.852 164 N CB -0.030 38.458 38.487 0.001 0.000 0.998 164 N HN 0.245 nan 8.380 nan 0.000 0.424 165 R N 1.126 121.570 120.500 -0.094 0.000 2.115 165 R HA 0.053 4.393 4.340 -0.000 0.000 0.230 165 R C 2.039 178.307 176.300 -0.054 0.000 1.111 165 R CA 0.689 56.724 56.100 -0.108 0.000 0.976 165 R CB -1.052 29.187 30.300 -0.101 0.000 0.870 165 R HN 0.213 nan 8.270 nan 0.000 0.445 166 A N 1.173 123.977 122.820 -0.027 0.000 1.930 166 A HA -0.025 4.295 4.320 -0.000 0.000 0.217 166 A C 2.374 179.957 177.584 -0.001 0.000 1.175 166 A CA 1.700 53.730 52.037 -0.011 0.000 0.627 166 A CB -0.550 18.449 19.000 -0.002 0.000 0.815 166 A HN 0.311 nan 8.150 nan 0.000 0.443 167 A N -0.495 122.333 122.820 0.013 0.000 1.877 167 A HA -0.020 4.300 4.320 -0.000 0.000 0.216 167 A C 2.232 179.835 177.584 0.031 0.000 1.186 167 A CA 1.848 53.907 52.037 0.037 0.000 0.620 167 A CB -0.963 18.088 19.000 0.086 0.000 0.822 167 A HN 0.390 nan 8.150 nan 0.000 0.443 168 V N 0.243 120.167 119.914 0.017 0.000 2.343 168 V HA -0.273 3.846 4.120 -0.000 0.000 0.247 168 V C 2.531 178.619 176.094 -0.009 0.000 1.051 168 V CA 2.401 64.705 62.300 0.007 0.000 1.036 168 V CB -0.689 31.110 31.823 -0.039 0.000 0.654 168 V HN 0.696 nan 8.190 nan 0.000 0.451 169 K N 0.474 120.864 120.400 -0.018 0.000 2.009 169 K HA -0.240 4.080 4.320 -0.000 0.000 0.210 169 K C 2.194 178.788 176.600 -0.011 0.000 1.049 169 K CA 2.260 58.538 56.287 -0.016 0.000 0.929 169 K CB -0.339 32.151 32.500 -0.017 0.000 0.714 169 K HN 0.511 nan 8.250 nan 0.000 0.440 170 L N -0.461 120.757 121.223 -0.007 0.000 2.083 170 L HA -0.068 4.272 4.340 -0.000 0.000 0.209 170 L C 2.009 178.873 176.870 -0.011 0.000 1.083 170 L CA 1.572 56.407 54.840 -0.007 0.000 0.752 170 L CB -0.498 41.559 42.059 -0.003 0.000 0.899 170 L HN 0.152 nan 8.230 nan 0.000 0.433 171 I N -0.615 119.949 120.570 -0.011 0.000 2.252 171 I HA -0.166 4.004 4.170 -0.000 0.000 0.245 171 I C 2.645 178.746 176.117 -0.027 0.000 1.102 171 I CA 0.738 62.025 61.300 -0.021 0.000 1.385 171 I CB -0.346 37.639 38.000 -0.025 0.000 1.064 171 I HN 0.288 nan 8.210 nan 0.000 0.414 172 R N 1.134 121.621 120.500 -0.022 0.000 2.120 172 R HA -0.139 4.201 4.340 -0.000 0.000 0.234 172 R C 1.704 177.993 176.300 -0.018 0.000 1.123 172 R CA 1.069 57.157 56.100 -0.021 0.000 0.975 172 R CB -0.704 29.588 30.300 -0.014 0.000 0.866 172 R HN 0.525 nan 8.270 nan 0.000 0.446 173 E N 0.548 120.739 120.200 -0.016 0.000 2.515 173 E HA -0.117 4.233 4.350 -0.000 0.000 0.201 173 E C 0.081 176.671 176.600 -0.017 0.000 1.071 173 E CA 0.132 56.523 56.400 -0.015 0.000 0.880 173 E CB -0.288 29.404 29.700 -0.013 0.000 0.828 173 E HN 0.236 nan 8.360 nan 0.000 0.540 174 N N 0.674 119.361 118.700 -0.021 0.000 2.776 174 N HA -0.252 4.488 4.740 -0.000 0.000 0.250 174 N C 0.521 176.018 175.510 -0.021 0.000 1.112 174 N CA 0.729 53.765 53.050 -0.023 0.000 0.733 174 N CB -1.129 37.346 38.487 -0.020 0.000 1.097 174 N HN 0.229 nan 8.380 nan 0.000 0.558 175 Q N -0.459 119.329 119.800 -0.020 0.000 2.364 175 Q HA 0.024 4.364 4.340 -0.000 0.000 0.207 175 Q C 1.316 177.305 176.000 -0.019 0.000 0.970 175 Q CA 1.157 56.949 55.803 -0.019 0.000 0.888 175 Q CB 0.109 28.837 28.738 -0.016 0.000 0.951 175 Q HN 0.648 nan 8.270 nan 0.000 0.469 176 L N -1.498 119.713 121.223 -0.021 0.000 2.616 176 L HA 0.251 4.590 4.340 -0.000 0.000 0.229 176 L C 1.073 177.929 176.870 -0.023 0.000 1.110 176 L CA 0.198 55.025 54.840 -0.021 0.000 0.884 176 L CB 0.134 42.178 42.059 -0.025 0.000 1.115 176 L HN 0.249 nan 8.230 nan 0.000 0.481 177 G N 1.200 109.986 108.800 -0.024 0.000 2.542 177 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.235 177 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.235 177 G C -0.385 174.497 174.900 -0.030 0.000 1.286 177 G CA -0.604 44.482 45.100 -0.024 0.000 0.904 177 G HN 0.184 nan 8.290 nan 0.000 0.577 178 K N 0.573 120.956 120.400 -0.028 0.000 2.379 178 K HA 0.387 4.706 4.320 -0.000 0.000 0.284 178 K C 0.527 177.102 176.600 -0.042 0.000 1.044 178 K CA -0.153 56.114 56.287 -0.033 0.000 0.974 178 K CB 0.547 33.032 32.500 -0.026 0.000 0.962 178 K HN 0.393 nan 8.250 nan 0.000 0.474 179 L N 1.953 123.141 121.223 -0.058 0.000 2.367 179 L HA 0.144 4.483 4.340 -0.000 0.000 0.275 179 L C 1.277 178.106 176.870 -0.069 0.000 1.129 179 L CA 0.067 54.861 54.840 -0.077 0.000 0.839 179 L CB 0.815 42.804 42.059 -0.117 0.000 1.133 179 L HN 0.961 nan 8.230 nan 0.000 0.453 180 G N 3.083 111.847 108.800 -0.060 0.000 2.663 180 G HA2 0.245 4.205 3.960 -0.000 0.000 0.200 180 G HA3 0.245 4.205 3.960 -0.000 0.000 0.200 180 G C -0.203 174.677 174.900 -0.033 0.000 1.114 180 G CA 0.036 45.111 45.100 -0.042 0.000 0.861 180 G HN 0.441 nan 8.290 nan 0.000 0.702 181 M N 1.770 121.346 119.600 -0.039 0.000 2.221 181 M HA 0.589 5.069 4.480 -0.000 0.000 0.259 181 M C -1.937 174.344 176.300 -0.033 0.000 1.001 181 M CA -0.463 54.831 55.300 -0.011 0.000 1.009 181 M CB 2.040 34.652 32.600 0.020 0.000 1.939 181 M HN -0.179 nan 8.290 nan 0.000 0.477 182 V N 3.841 123.721 119.914 -0.057 0.000 2.483 182 V HA 0.791 4.911 4.120 -0.000 0.000 0.295 182 V C -0.221 175.775 176.094 -0.163 0.000 1.035 182 V CA -0.369 61.858 62.300 -0.122 0.000 0.896 182 V CB 2.079 33.781 31.823 -0.202 0.000 0.986 182 V HN 0.871 nan 8.190 nan 0.000 0.447 183 T N 3.039 117.455 114.554 -0.229 0.000 2.848 183 T HA 0.682 5.031 4.350 -0.000 0.000 0.285 183 T C -0.194 174.339 174.700 -0.278 0.000 0.995 183 T CA -0.572 61.261 62.100 -0.446 0.000 0.970 183 T CB 1.660 70.266 68.868 -0.437 0.000 0.976 183 T HN 0.918 nan 8.240 nan 0.000 0.441 184 T N 0.011 114.370 114.554 -0.325 0.000 2.909 184 T HA 0.754 5.104 4.350 -0.000 0.000 0.299 184 T C -1.828 172.811 174.700 -0.102 0.000 1.073 184 T CA -0.845 61.204 62.100 -0.086 0.000 0.999 184 T CB 2.272 71.022 68.868 -0.197 0.000 1.098 184 T HN 0.397 nan 8.240 nan 0.000 0.477 185 D N 1.510 121.957 120.400 0.079 0.000 2.990 185 D HA 0.415 5.055 4.640 -0.000 0.000 0.227 185 D C -1.355 174.990 176.300 0.075 0.000 1.249 185 D CA -0.498 53.508 54.000 0.009 0.000 0.891 185 D CB 2.248 43.024 40.800 -0.040 0.000 1.647 185 D HN 0.684 nan 8.370 nan 0.000 0.530 186 N N 0.354 119.097 118.700 0.072 0.000 2.500 186 N HA 0.511 5.251 4.740 -0.000 0.000 0.291 186 N C -1.489 174.036 175.510 0.025 0.000 1.092 186 N CA -0.433 52.654 53.050 0.062 0.000 0.890 186 N CB 1.944 40.535 38.487 0.174 0.000 1.466 186 N HN 0.096 nan 8.380 nan 0.000 0.507 187 S N 0.826 116.521 115.700 -0.007 0.000 2.607 187 S HA 0.687 5.157 4.470 -0.000 0.000 0.273 187 S C -1.847 172.762 174.600 0.015 0.000 1.148 187 S CA -0.843 57.360 58.200 0.006 0.000 0.833 187 S CB 2.404 65.607 63.200 0.006 0.000 1.130 187 S HN 0.415 nan 8.310 nan 0.000 0.470 188 D N 0.574 121.014 120.400 0.066 0.000 2.738 188 D HA 0.158 4.798 4.640 -0.000 0.000 0.229 188 D C -1.309 175.071 176.300 0.134 0.000 1.200 188 D CA -0.341 53.703 54.000 0.074 0.000 0.746 188 D CB 2.000 42.833 40.800 0.056 0.000 1.597 188 D HN 0.321 nan 8.370 nan 0.000 0.471 189 V N 2.768 122.739 119.914 0.095 0.000 2.446 189 V HA 0.048 4.167 4.120 -0.000 0.000 0.276 189 V C 0.874 177.014 176.094 0.077 0.000 1.030 189 V CA 0.064 62.426 62.300 0.103 0.000 1.033 189 V CB 0.530 32.393 31.823 0.066 0.000 0.993 189 V HN 0.495 nan 8.190 nan 0.000 0.477 190 M N 5.534 125.185 119.600 0.085 0.000 2.227 190 M HA 0.217 4.697 4.480 -0.000 0.000 0.349 190 M C -0.273 175.973 176.300 -0.090 0.000 1.443 190 M CA -0.005 55.254 55.300 -0.069 0.000 1.110 190 M CB 0.270 32.733 32.600 -0.229 0.000 1.773 190 M HN 0.643 nan 8.290 nan 0.000 0.463 191 D N 4.335 124.672 120.400 -0.106 0.000 2.454 191 D HA 0.129 4.769 4.640 -0.000 0.000 0.225 191 D C 0.748 176.970 176.300 -0.130 0.000 1.081 191 D CA -0.151 53.794 54.000 -0.093 0.000 0.864 191 D CB 0.945 41.712 40.800 -0.054 0.000 1.040 191 D HN 0.745 nan 8.370 nan 0.000 0.517 192 Q N 3.088 122.798 119.800 -0.150 0.000 2.368 192 Q HA -0.162 4.178 4.340 -0.000 0.000 0.210 192 Q C 0.140 176.074 176.000 -0.110 0.000 0.982 192 Q CA 0.984 56.692 55.803 -0.159 0.000 0.884 192 Q CB -0.084 28.551 28.738 -0.172 0.000 0.933 192 Q HN 0.412 nan 8.270 nan 0.000 0.460 193 N N 1.227 119.878 118.700 -0.082 0.000 2.422 193 N HA -0.038 4.702 4.740 -0.000 0.000 0.181 193 N C -0.112 175.373 175.510 -0.042 0.000 1.080 193 N CA 0.275 53.293 53.050 -0.053 0.000 0.893 193 N CB 0.074 38.537 38.487 -0.040 0.000 0.973 193 N HN 0.309 nan 8.380 nan 0.000 0.456 194 D N 1.930 122.297 120.400 -0.055 0.000 2.358 194 D HA 0.065 4.705 4.640 -0.000 0.000 0.258 194 D C -1.565 174.714 176.300 -0.035 0.000 1.223 194 D CA -1.790 52.187 54.000 -0.039 0.000 0.886 194 D CB 1.767 42.536 40.800 -0.052 0.000 1.120 194 D HN -0.024 nan 8.370 nan 0.000 0.482 195 P HA -0.176 nan 4.420 nan 0.000 0.216 195 P C 0.872 178.215 177.300 0.072 0.000 1.154 195 P CA 1.721 64.845 63.100 0.041 0.000 0.865 195 P CB 0.194 31.929 31.700 0.059 0.000 0.789 196 A N -1.005 121.851 122.820 0.060 0.000 2.119 196 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 196 A C 2.053 179.460 177.584 -0.294 0.000 1.153 196 A CA 1.229 53.315 52.037 0.082 0.000 0.692 196 A CB -0.755 18.318 19.000 0.121 0.000 0.799 196 A HN 0.118 nan 8.150 nan 0.000 0.458 197 Q N -0.394 119.244 119.800 -0.270 0.000 2.354 197 Q HA -0.028 4.312 4.340 -0.000 0.000 0.203 197 Q C 1.907 177.663 176.000 -0.408 0.000 0.933 197 Q CA 0.882 56.440 55.803 -0.410 0.000 0.901 197 Q CB -0.338 28.233 28.738 -0.278 0.000 1.007 197 Q HN 0.817 nan 8.270 nan 0.000 0.495 198 Q N 0.203 119.863 119.800 -0.233 0.000 2.061 198 Q HA -0.155 4.185 4.340 -0.000 0.000 0.204 198 Q C 1.994 177.947 176.000 -0.077 0.000 0.984 198 Q CA 1.662 57.391 55.803 -0.124 0.000 0.846 198 Q CB -0.350 28.376 28.738 -0.020 0.000 0.902 198 Q HN 0.620 nan 8.270 nan 0.000 0.421 199 W N 0.670 121.942 121.300 -0.047 0.000 2.425 199 W HA -0.030 4.630 4.660 -0.000 0.000 0.277 199 W C 1.109 177.604 176.519 -0.039 0.000 1.231 199 W CA 0.317 57.635 57.345 -0.045 0.000 1.248 199 W CB -0.493 28.939 29.460 -0.047 0.000 1.117 199 W HN 0.036 nan 8.180 nan 0.000 0.568 200 R N 1.068 121.182 120.500 -0.643 0.000 2.285 200 R HA 0.004 4.344 4.340 -0.000 0.000 0.213 200 R C 2.050 178.219 176.300 -0.218 0.000 1.068 200 R CA 0.899 56.654 56.100 -0.576 0.000 1.004 200 R CB -0.240 29.564 30.300 -0.827 0.000 0.873 200 R HN 0.305 nan 8.270 nan 0.000 0.467 201 L N 0.261 121.376 121.223 -0.179 0.000 2.592 201 L HA 0.139 4.478 4.340 -0.000 0.000 0.227 201 L C 0.358 177.211 176.870 -0.029 0.000 1.127 201 L CA 0.137 54.912 54.840 -0.110 0.000 0.884 201 L CB -0.071 41.894 42.059 -0.157 0.000 1.065 201 L HN -0.051 nan 8.230 nan 0.000 0.457 202 R N 0.660 121.170 120.500 0.016 0.000 2.295 202 R HA 0.217 4.557 4.340 -0.000 0.000 0.324 202 R C 0.731 177.066 176.300 0.058 0.000 0.968 202 R CA -0.359 55.765 56.100 0.040 0.000 0.837 202 R CB 1.767 32.107 30.300 0.066 0.000 1.133 202 R HN -0.049 nan 8.270 nan 0.000 0.450 203 R N 1.941 122.459 120.500 0.031 0.000 2.120 203 R HA -0.150 4.189 4.340 -0.000 0.000 0.234 203 R C 1.643 177.962 176.300 0.032 0.000 1.123 203 R CA 1.736 57.850 56.100 0.023 0.000 0.975 203 R CB 0.089 30.382 30.300 -0.012 0.000 0.866 203 R HN 0.683 nan 8.270 nan 0.000 0.446 204 E N -0.420 119.798 120.200 0.030 0.000 2.106 204 E HA -0.151 4.199 4.350 -0.000 0.000 0.192 204 E C 1.598 178.215 176.600 0.030 0.000 0.984 204 E CA 1.075 57.488 56.400 0.022 0.000 0.806 204 E CB 0.079 29.788 29.700 0.014 0.000 0.750 204 E HN 0.364 nan 8.360 nan 0.000 0.458 205 L N -0.369 120.894 121.223 0.067 0.000 2.145 205 L HA 0.074 4.414 4.340 -0.000 0.000 0.201 205 L C 2.472 179.437 176.870 0.159 0.000 1.075 205 L CA 0.818 55.707 54.840 0.082 0.000 0.773 205 L CB -0.170 41.983 42.059 0.156 0.000 0.936 205 L HN 0.124 nan 8.230 nan 0.000 0.451 206 A N -0.696 122.279 122.820 0.259 0.000 1.874 206 A HA 0.180 4.499 4.320 -0.000 0.000 0.214 206 A C 1.891 179.574 177.584 0.165 0.000 1.189 206 A CA 1.397 53.617 52.037 0.305 0.000 0.615 206 A CB -0.553 18.579 19.000 0.219 0.000 0.830 206 A HN 0.513 nan 8.150 nan 0.000 0.443 207 G N -3.164 105.701 108.800 0.108 0.000 2.194 207 G HA2 0.326 4.286 3.960 -0.000 0.000 0.236 207 G HA3 0.326 4.286 3.960 -0.000 0.000 0.236 207 G C 0.993 175.956 174.900 0.105 0.000 0.987 207 G CA 0.491 45.642 45.100 0.085 0.000 0.635 207 G HN 2.219 nan 8.290 nan 0.000 0.520 208 G N -1.888 106.977 108.800 0.108 0.000 2.324 208 G HA2 0.637 4.597 3.960 -0.000 0.000 0.293 208 G HA3 0.637 4.597 3.960 -0.000 0.000 0.293 208 G C 0.442 175.438 174.900 0.161 0.000 1.297 208 G CA 0.824 45.980 45.100 0.093 0.000 0.853 208 G HN 1.515 nan 8.290 nan 0.000 0.535 209 G N -0.636 108.268 108.800 0.173 0.000 2.928 209 G HA2 0.495 4.455 3.960 -0.000 0.000 0.163 209 G HA3 0.495 4.455 3.960 -0.000 0.000 0.163 209 G C 1.948 176.893 174.900 0.075 0.000 1.573 209 G CA 1.648 46.895 45.100 0.244 0.000 1.084 209 G HN 1.868 nan 8.290 nan 0.000 0.569 210 S N -0.473 114.974 115.700 -0.422 0.000 2.387 210 S HA -0.206 4.264 4.470 -0.000 0.000 0.230 210 S C 2.371 176.824 174.600 -0.245 0.000 1.035 210 S CA 1.752 59.458 58.200 -0.823 0.000 1.014 210 S CB -0.515 62.136 63.200 -0.915 0.000 0.836 210 S HN 0.473 nan 8.310 nan 0.000 0.466 211 L N 1.216 122.380 121.223 -0.099 0.000 1.989 211 L HA -0.012 4.328 4.340 -0.000 0.000 0.211 211 L C 2.504 179.299 176.870 -0.126 0.000 1.071 211 L CA 2.008 56.763 54.840 -0.142 0.000 0.749 211 L CB -0.926 40.965 42.059 -0.281 0.000 0.890 211 L HN 0.254 nan 8.230 nan 0.000 0.431 212 M N -0.875 118.714 119.600 -0.018 0.000 2.159 212 M HA -0.187 4.293 4.480 -0.000 0.000 0.263 212 M C 2.005 178.322 176.300 0.028 0.000 1.063 212 M CA 1.786 57.095 55.300 0.014 0.000 1.110 212 M CB -1.230 31.440 32.600 0.117 0.000 1.374 212 M HN 0.417 nan 8.290 nan 0.000 0.411 213 D N 0.058 120.491 120.400 0.055 0.000 2.144 213 D HA -0.021 4.618 4.640 -0.000 0.000 0.207 213 D C 1.792 178.162 176.300 0.117 0.000 0.970 213 D CA 1.190 55.248 54.000 0.097 0.000 0.853 213 D CB 0.329 41.233 40.800 0.174 0.000 1.007 213 D HN 0.482 nan 8.370 nan 0.000 0.469 214 I N -4.750 115.886 120.570 0.111 0.000 4.607 214 I HA 0.444 4.613 4.170 -0.000 0.000 0.324 214 I C 1.983 178.282 176.117 0.303 0.000 1.279 214 I CA 0.075 61.550 61.300 0.291 0.000 1.286 214 I CB 0.026 38.152 38.000 0.210 0.000 1.265 214 I HN -0.039 nan 8.210 nan 0.000 0.446 215 G N 2.289 111.182 108.800 0.155 0.000 2.498 215 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.219 215 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.219 215 G C 1.568 176.548 174.900 0.134 0.000 1.119 215 G CA 0.824 46.080 45.100 0.261 0.000 0.766 215 G HN 0.521 nan 8.290 nan 0.000 0.552 216 I N -1.046 119.529 120.570 0.008 0.000 2.493 216 I HA -0.119 4.050 4.170 -0.000 0.000 0.254 216 I C 2.148 178.282 176.117 0.030 0.000 1.160 216 I CA 0.885 62.142 61.300 -0.071 0.000 1.445 216 I CB 0.049 37.972 38.000 -0.127 0.000 1.086 216 I HN 0.234 nan 8.210 nan 0.000 0.433 217 Y N 0.797 121.203 120.300 0.176 0.000 2.242 217 Y HA -0.099 4.450 4.550 -0.000 0.000 0.291 217 Y C 2.564 178.610 175.900 0.244 0.000 1.137 217 Y CA 1.584 59.846 58.100 0.270 0.000 1.181 217 Y CB -0.979 37.669 38.460 0.313 0.000 0.989 217 Y HN 0.188 nan 8.280 nan 0.000 0.527 218 G N -0.339 108.697 108.800 0.393 0.000 2.404 218 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.215 218 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.215 218 G C 1.634 176.549 174.900 0.025 0.000 1.174 218 G CA 0.933 46.099 45.100 0.109 0.000 0.780 218 G HN 0.312 nan 8.290 nan 0.000 0.537 219 L N 1.289 122.619 121.223 0.180 0.000 1.970 219 L HA -0.092 4.248 4.340 -0.000 0.000 0.212 219 L C 2.336 179.176 176.870 -0.051 0.000 1.071 219 L CA 2.467 57.338 54.840 0.052 0.000 0.751 219 L CB -0.809 41.158 42.059 -0.154 0.000 0.889 219 L HN 0.276 nan 8.230 nan 0.000 0.432 220 N N -0.379 118.290 118.700 -0.052 0.000 2.069 220 N HA -0.176 4.564 4.740 -0.000 0.000 0.191 220 N C 1.807 177.087 175.510 -0.384 0.000 1.031 220 N CA 1.634 54.637 53.050 -0.078 0.000 0.852 220 N CB -0.341 38.182 38.487 0.060 0.000 1.018 220 N HN 0.545 nan 8.380 nan 0.000 0.423 221 G N -0.088 108.396 108.800 -0.527 0.000 2.421 221 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.216 221 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.216 221 G C 1.518 175.855 174.900 -0.938 0.000 1.171 221 G CA 1.510 45.933 45.100 -1.129 0.000 0.775 221 G HN 0.370 nan 8.290 nan 0.000 0.543 222 T N 0.727 114.922 114.554 -0.599 0.000 2.737 222 T HA -0.132 4.218 4.350 -0.000 0.000 0.269 222 T C 2.471 176.948 174.700 -0.372 0.000 1.040 222 T CA 1.401 63.253 62.100 -0.414 0.000 1.142 222 T CB -0.149 68.623 68.868 -0.160 0.000 0.861 222 T HN 0.316 nan 8.240 nan 0.000 0.456 223 R N 0.390 120.737 120.500 -0.255 0.000 2.062 223 R HA -0.077 4.263 4.340 -0.000 0.000 0.231 223 R C 2.517 178.638 176.300 -0.299 0.000 1.136 223 R CA 1.784 57.805 56.100 -0.132 0.000 0.948 223 R CB -0.520 29.841 30.300 0.101 0.000 0.845 223 R HN 0.661 nan 8.270 nan 0.000 0.430 224 Y N -0.209 120.041 120.300 -0.083 0.000 2.457 224 Y HA 0.119 4.669 4.550 -0.000 0.000 0.292 224 Y C 1.681 177.463 175.900 -0.196 0.000 1.125 224 Y CA 0.240 58.276 58.100 -0.107 0.000 1.254 224 Y CB -0.753 37.751 38.460 0.072 0.000 1.012 224 Y HN -0.085 nan 8.280 nan 0.000 0.555 225 L N -0.062 121.150 121.223 -0.018 0.000 2.044 225 L HA -0.091 4.249 4.340 -0.000 0.000 0.205 225 L C 2.283 179.051 176.870 -0.170 0.000 1.075 225 L CA 1.109 55.944 54.840 -0.009 0.000 0.747 225 L CB -0.415 41.586 42.059 -0.097 0.000 0.903 225 L HN 0.243 nan 8.230 nan 0.000 0.435 226 L N -0.462 120.562 121.223 -0.332 0.000 2.418 226 L HA 0.100 4.439 4.340 -0.000 0.000 0.218 226 L C 1.166 177.794 176.870 -0.403 0.000 1.125 226 L CA 0.458 55.061 54.840 -0.396 0.000 0.835 226 L CB -0.550 41.124 42.059 -0.642 0.000 0.953 226 L HN 0.489 nan 8.230 nan 0.000 0.454 227 G N 1.746 110.205 108.800 -0.568 0.000 2.333 227 G HA2 -0.260 3.699 3.960 -0.000 0.000 0.296 227 G HA3 -0.260 3.699 3.960 -0.000 0.000 0.296 227 G C -0.032 174.421 174.900 -0.745 0.000 1.059 227 G CA 0.765 45.337 45.100 -0.880 0.000 1.050 227 G HN 0.626 nan 8.290 nan 0.000 0.508 228 E N -1.989 117.816 120.200 -0.659 0.000 2.427 228 E HA 0.579 4.929 4.350 -0.000 0.000 0.279 228 E C -1.289 175.452 176.600 0.236 0.000 1.120 228 E CA -1.255 55.105 56.400 -0.067 0.000 0.869 228 E CB 0.691 30.409 29.700 0.029 0.000 1.393 228 E HN 0.007 nan 8.360 nan 0.000 0.443 229 E N 0.900 121.294 120.200 0.323 0.000 2.212 229 E HA 0.430 4.780 4.350 -0.000 0.000 0.270 229 E C -2.309 174.185 176.600 -0.178 0.000 0.956 229 E CA -2.146 54.386 56.400 0.220 0.000 0.825 229 E CB 1.530 31.336 29.700 0.177 0.000 1.167 229 E HN 0.345 nan 8.360 nan 0.000 0.400 230 P HA 0.193 nan 4.420 nan 0.000 0.278 230 P C 0.594 177.513 177.300 -0.635 0.000 1.238 230 P CA -0.040 62.364 63.100 -1.161 0.000 0.794 230 P CB 0.797 31.880 31.700 -1.029 0.000 0.955 231 I N -1.428 118.835 120.570 -0.511 0.000 3.939 231 I HA 0.388 4.558 4.170 -0.000 0.000 0.313 231 I C 0.631 176.552 176.117 -0.326 0.000 1.274 231 I CA 0.271 61.354 61.300 -0.363 0.000 1.301 231 I CB 0.335 38.203 38.000 -0.220 0.000 1.105 231 I HN 0.243 nan 8.210 nan 0.000 0.427 232 E N 0.712 120.724 120.200 -0.314 0.000 2.383 232 E HA 0.713 5.062 4.350 -0.000 0.000 0.275 232 E C -1.723 174.759 176.600 -0.197 0.000 0.918 232 E CA -0.738 55.534 56.400 -0.213 0.000 0.764 232 E CB 3.497 33.115 29.700 -0.137 0.000 1.252 232 E HN -0.021 nan 8.360 nan 0.000 0.449 233 V N 2.613 122.455 119.914 -0.120 0.000 2.932 233 V HA 0.576 4.696 4.120 -0.000 0.000 0.307 233 V C -1.053 175.043 176.094 0.003 0.000 1.147 233 V CA -0.630 61.634 62.300 -0.060 0.000 0.951 233 V CB 2.269 34.040 31.823 -0.087 0.000 1.031 233 V HN 0.671 nan 8.190 nan 0.000 0.426 234 R N 2.047 122.581 120.500 0.057 0.000 2.725 234 R HA 0.936 5.275 4.340 -0.000 0.000 0.277 234 R C -1.060 175.328 176.300 0.147 0.000 0.987 234 R CA -0.572 55.577 56.100 0.081 0.000 0.901 234 R CB 2.442 32.779 30.300 0.061 0.000 1.207 234 R HN 0.913 nan 8.270 nan 0.000 0.463 235 A N 1.423 124.341 122.820 0.163 0.000 2.608 235 A HA 0.617 4.937 4.320 -0.000 0.000 0.292 235 A C -2.282 175.464 177.584 0.269 0.000 1.066 235 A CA -0.561 51.612 52.037 0.227 0.000 0.676 235 A CB 1.714 20.844 19.000 0.217 0.000 1.277 235 A HN 0.654 nan 8.150 nan 0.000 0.413 236 Y N -0.001 120.382 120.300 0.140 0.000 2.513 236 Y HA 0.723 5.273 4.550 -0.000 0.000 0.340 236 Y C -0.432 175.553 175.900 0.142 0.000 1.055 236 Y CA 0.068 58.239 58.100 0.119 0.000 1.020 236 Y CB 2.156 40.667 38.460 0.085 0.000 1.301 236 Y HN 1.081 nan 8.280 nan 0.000 0.453 237 T N 5.012 119.098 114.554 -0.779 0.000 2.906 237 T HA 0.641 4.991 4.350 -0.000 0.000 0.295 237 T C -2.447 171.852 174.700 -0.668 0.000 1.061 237 T CA -0.340 61.447 62.100 -0.520 0.000 1.000 237 T CB 1.069 69.825 68.868 -0.188 0.000 1.103 237 T HN 0.639 nan 8.240 nan 0.000 0.486 238 Y N 1.572 121.618 120.300 -0.424 0.000 2.521 238 Y HA 0.609 5.159 4.550 -0.000 0.000 0.332 238 Y C -1.469 174.340 175.900 -0.153 0.000 1.121 238 Y CA -0.505 57.450 58.100 -0.242 0.000 1.037 238 Y CB 1.859 40.264 38.460 -0.091 0.000 1.330 238 Y HN 0.726 nan 8.280 nan 0.000 0.452 239 S N 3.720 118.825 115.700 -0.992 0.000 2.540 239 S HA 0.204 4.673 4.470 -0.000 0.000 0.275 239 S C -1.860 172.306 174.600 -0.724 0.000 1.123 239 S CA -0.934 56.879 58.200 -0.645 0.000 0.907 239 S CB 1.625 64.616 63.200 -0.348 0.000 1.081 239 S HN 0.719 nan 8.310 nan 0.000 0.476 240 D N 3.539 123.819 120.400 -0.201 0.000 2.426 240 D HA 0.099 4.739 4.640 -0.000 0.000 0.261 240 D C -0.920 175.376 176.300 -0.007 0.000 1.245 240 D CA -1.468 52.528 54.000 -0.007 0.000 0.917 240 D CB 0.814 41.714 40.800 0.166 0.000 1.123 240 D HN 0.130 nan 8.370 nan 0.000 0.508 241 P HA -0.129 nan 4.420 nan 0.000 0.226 241 P C 0.164 177.469 177.300 0.009 0.000 1.146 241 P CA 0.719 63.806 63.100 -0.022 0.000 0.773 241 P CB 0.368 32.063 31.700 -0.008 0.000 0.772 242 N N -0.371 118.345 118.700 0.028 0.000 2.236 242 N HA 0.005 4.745 4.740 -0.000 0.000 0.196 242 N C 0.179 175.689 175.510 -0.000 0.000 1.114 242 N CA 0.202 53.262 53.050 0.016 0.000 0.859 242 N CB 0.191 38.695 38.487 0.028 0.000 0.982 242 N HN 0.184 nan 8.380 nan 0.000 0.493 243 D N 1.687 122.092 120.400 0.008 0.000 2.396 243 D HA 0.020 4.660 4.640 -0.000 0.000 0.225 243 D C 1.041 177.236 176.300 -0.176 0.000 1.121 243 D CA -0.198 53.762 54.000 -0.067 0.000 0.853 243 D CB 1.153 41.967 40.800 0.022 0.000 1.043 243 D HN 0.280 nan 8.370 nan 0.000 0.500 244 E N 2.780 122.870 120.200 -0.184 0.000 2.396 244 E HA -0.204 4.145 4.350 -0.000 0.000 0.200 244 E C 1.091 177.514 176.600 -0.295 0.000 1.023 244 E CA 0.774 57.062 56.400 -0.186 0.000 0.857 244 E CB 0.036 29.652 29.700 -0.139 0.000 0.775 244 E HN 0.346 nan 8.360 nan 0.000 0.525 245 R N -0.144 120.024 120.500 -0.554 0.000 2.153 245 R HA 0.026 4.365 4.340 -0.000 0.000 0.218 245 R C 0.434 176.303 176.300 -0.718 0.000 1.072 245 R CA 0.892 56.526 56.100 -0.777 0.000 0.990 245 R CB 0.037 29.609 30.300 -1.212 0.000 0.889 245 R HN 0.203 nan 8.270 nan 0.000 0.452 246 F N -0.786 119.128 119.950 -0.060 0.000 2.772 246 F HA 0.226 4.753 4.527 -0.000 0.000 0.302 246 F C 1.295 177.057 175.800 -0.063 0.000 1.136 246 F CA -0.902 57.068 58.000 -0.050 0.000 1.322 246 F CB -0.034 38.940 39.000 -0.043 0.000 0.967 246 F HN -0.281 nan 8.300 nan 0.000 0.513 247 V N 0.073 119.995 119.914 0.013 0.000 2.295 247 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 247 V C 1.935 178.031 176.094 0.003 0.000 1.049 247 V CA 2.162 64.459 62.300 -0.004 0.000 1.024 247 V CB -0.276 31.526 31.823 -0.035 0.000 0.648 247 V HN 0.396 nan 8.190 nan 0.000 0.447 248 E N -0.235 119.968 120.200 0.006 0.000 2.244 248 E HA 0.126 4.476 4.350 -0.000 0.000 0.196 248 E C 0.514 177.117 176.600 0.006 0.000 0.939 248 E CA 0.543 56.942 56.400 -0.002 0.000 0.884 248 E CB 0.798 30.494 29.700 -0.006 0.000 0.850 248 E HN 0.577 nan 8.360 nan 0.000 0.481 249 V N 0.374 120.324 119.914 0.060 0.000 2.919 249 V HA 0.331 4.450 4.120 -0.000 0.000 0.316 249 V C -0.135 176.048 176.094 0.147 0.000 1.077 249 V CA -1.215 61.135 62.300 0.085 0.000 0.977 249 V CB 1.972 33.880 31.823 0.142 0.000 1.039 249 V HN 0.082 nan 8.190 nan 0.000 0.441 250 E N 1.887 122.125 120.200 0.063 0.000 2.366 250 E HA 0.111 4.461 4.350 -0.000 0.000 0.266 250 E C -0.378 176.183 176.600 -0.067 0.000 1.051 250 E CA -0.012 56.373 56.400 -0.024 0.000 0.884 250 E CB 1.730 31.392 29.700 -0.063 0.000 1.006 250 E HN 0.842 nan 8.360 nan 0.000 0.417 251 D N 2.580 122.711 120.400 -0.448 0.000 2.297 251 D HA -0.001 4.639 4.640 -0.000 0.000 0.233 251 D C -0.157 175.924 176.300 -0.365 0.000 1.056 251 D CA 0.746 54.276 54.000 -0.784 0.000 0.938 251 D CB 0.342 40.180 40.800 -1.604 0.000 1.048 251 D HN 0.368 nan 8.370 nan 0.000 0.442 252 R N -0.233 120.108 120.500 -0.265 0.000 2.532 252 R HA 0.686 5.026 4.340 -0.000 0.000 0.295 252 R C -0.640 175.634 176.300 -0.043 0.000 0.968 252 R CA -0.533 55.503 56.100 -0.107 0.000 0.916 252 R CB 2.380 32.659 30.300 -0.035 0.000 1.124 252 R HN 0.284 nan 8.270 nan 0.000 0.463 253 I N 2.323 122.920 120.570 0.045 0.000 2.692 253 I HA 0.475 4.645 4.170 -0.000 0.000 0.293 253 I C -1.580 174.683 176.117 0.242 0.000 1.200 253 I CA -0.787 60.587 61.300 0.122 0.000 1.036 253 I CB 1.558 39.656 38.000 0.164 0.000 1.258 253 I HN 0.574 nan 8.210 nan 0.000 0.421 254 I N 6.791 127.502 120.570 0.236 0.000 2.465 254 I HA 0.456 4.626 4.170 -0.000 0.000 0.291 254 I C -1.410 174.881 176.117 0.291 0.000 1.014 254 I CA -0.397 61.001 61.300 0.164 0.000 1.093 254 I CB 1.527 39.588 38.000 0.101 0.000 1.267 254 I HN 0.631 nan 8.210 nan 0.000 0.431 255 W N 6.043 127.370 121.300 0.045 0.000 2.844 255 W HA 0.686 5.346 4.660 -0.000 0.000 0.340 255 W C -1.357 175.190 176.519 0.046 0.000 1.093 255 W CA -0.751 56.613 57.345 0.031 0.000 1.212 255 W CB 0.867 30.319 29.460 -0.014 0.000 1.422 255 W HN 0.341 nan 8.180 nan 0.000 0.515 256 Q N 4.230 124.152 119.800 0.204 0.000 2.353 256 Q HA 0.587 4.927 4.340 -0.000 0.000 0.268 256 Q C -1.419 174.665 176.000 0.140 0.000 1.045 256 Q CA -0.568 55.304 55.803 0.116 0.000 0.811 256 Q CB 1.973 30.751 28.738 0.065 0.000 1.305 256 Q HN 0.932 nan 8.270 nan 0.000 0.447 257 M N 2.583 122.263 119.600 0.135 0.000 2.550 257 M HA 0.566 5.045 4.480 -0.000 0.000 0.292 257 M C -0.650 175.676 176.300 0.043 0.000 1.221 257 M CA -0.841 54.484 55.300 0.042 0.000 0.873 257 M CB 3.206 35.816 32.600 0.017 0.000 1.727 257 M HN 0.513 nan 8.290 nan 0.000 0.459 258 R N 0.919 121.352 120.500 -0.112 0.000 2.711 258 R HA 0.802 5.141 4.340 -0.000 0.000 0.284 258 R C -1.995 174.184 176.300 -0.203 0.000 0.968 258 R CA -0.301 55.788 56.100 -0.019 0.000 0.924 258 R CB 1.522 31.803 30.300 -0.033 0.000 1.162 258 R HN 0.559 nan 8.270 nan 0.000 0.465 259 F N 1.665 121.583 119.950 -0.053 0.000 2.561 259 F HA 0.419 4.946 4.527 -0.000 0.000 0.321 259 F C 1.387 177.155 175.800 -0.052 0.000 1.065 259 F CA -1.082 56.882 58.000 -0.061 0.000 0.934 259 F CB 1.584 40.543 39.000 -0.068 0.000 1.215 259 F HN 0.568 nan 8.300 nan 0.000 0.471 260 R N 0.938 121.506 120.500 0.114 0.000 2.113 260 R HA -0.213 4.127 4.340 -0.000 0.000 0.244 260 R C 2.138 178.472 176.300 0.057 0.000 1.142 260 R CA 2.380 58.512 56.100 0.054 0.000 0.953 260 R CB -0.644 29.682 30.300 0.044 0.000 0.860 260 R HN 0.741 nan 8.270 nan 0.000 0.438 261 S N -1.952 113.792 115.700 0.073 0.000 2.440 261 S HA 0.011 4.481 4.470 -0.000 0.000 0.238 261 S C 1.566 176.184 174.600 0.028 0.000 1.010 261 S CA 1.123 59.342 58.200 0.032 0.000 0.972 261 S CB -0.180 63.021 63.200 0.002 0.000 0.774 261 S HN 0.721 nan 8.310 nan 0.000 0.501 262 G N 0.347 109.181 108.800 0.057 0.000 2.201 262 G HA2 0.016 3.976 3.960 -0.000 0.000 0.212 262 G HA3 0.016 3.976 3.960 -0.000 0.000 0.212 262 G C 0.249 175.180 174.900 0.052 0.000 0.994 262 G CA -0.075 45.050 45.100 0.043 0.000 0.644 262 G HN 1.275 nan 8.290 nan 0.000 0.508 263 A N 0.317 123.170 122.820 0.055 0.000 2.466 263 A HA 0.689 5.009 4.320 -0.000 0.000 0.238 263 A C 0.532 178.189 177.584 0.121 0.000 1.074 263 A CA 0.552 52.599 52.037 0.018 0.000 0.774 263 A CB 0.288 19.214 19.000 -0.124 0.000 1.015 263 A HN 0.912 nan 8.150 nan 0.000 0.498 264 L N 0.812 122.079 121.223 0.075 0.000 2.279 264 L HA 0.783 5.122 4.340 -0.000 0.000 0.262 264 L C 0.286 177.224 176.870 0.112 0.000 1.019 264 L CA -0.523 54.392 54.840 0.126 0.000 0.823 264 L CB 2.295 44.393 42.059 0.064 0.000 1.358 264 L HN 0.949 nan 8.230 nan 0.000 0.432 265 S N -0.981 114.812 115.700 0.155 0.000 2.543 265 S HA 0.589 5.059 4.470 -0.000 0.000 0.274 265 S C -1.412 173.265 174.600 0.129 0.000 1.149 265 S CA -0.934 57.339 58.200 0.122 0.000 0.866 265 S CB 1.629 64.895 63.200 0.109 0.000 1.111 265 S HN 0.833 nan 8.310 nan 0.000 0.457 266 H N -0.634 118.346 119.070 -0.150 0.000 2.771 266 H HA 0.895 5.451 4.556 -0.000 0.000 0.361 266 H C -0.141 174.931 175.328 -0.427 0.000 1.108 266 H CA -0.922 54.971 56.048 -0.258 0.000 1.201 266 H CB 1.589 31.248 29.762 -0.171 0.000 1.681 266 H HN 1.053 nan 8.280 nan 0.000 0.534 267 G N 0.461 108.768 108.800 -0.822 0.000 2.682 267 G HA2 0.749 4.709 3.960 -0.000 0.000 0.290 267 G HA3 0.749 4.709 3.960 -0.000 0.000 0.290 267 G C -1.762 172.323 174.900 -1.358 0.000 1.425 267 G CA -0.605 43.852 45.100 -1.073 0.000 0.807 267 G HN 1.044 nan 8.290 nan 0.000 0.482 268 A N -0.576 121.682 122.820 -0.937 0.000 2.601 268 A HA 0.925 5.245 4.320 -0.000 0.000 0.291 268 A C -0.377 177.175 177.584 -0.054 0.000 1.075 268 A CA 0.164 51.921 52.037 -0.467 0.000 0.671 268 A CB 1.312 20.188 19.000 -0.207 0.000 1.277 268 A HN 2.168 nan 8.150 nan 0.000 0.417 269 S N -0.184 115.605 115.700 0.148 0.000 2.568 269 S HA 0.906 5.376 4.470 -0.000 0.000 0.293 269 S C -0.474 174.106 174.600 -0.033 0.000 1.089 269 S CA -0.280 57.976 58.200 0.093 0.000 0.945 269 S CB 1.715 64.993 63.200 0.131 0.000 1.077 269 S HN 2.008 nan 8.310 nan 0.000 0.485 270 S N 0.242 115.887 115.700 -0.091 0.000 2.536 270 S HA 0.604 5.074 4.470 -0.000 0.000 0.271 270 S C -1.533 173.042 174.600 -0.043 0.000 1.134 270 S CA -0.506 57.640 58.200 -0.090 0.000 0.897 270 S CB 0.964 64.153 63.200 -0.018 0.000 1.094 270 S HN 0.698 nan 8.310 nan 0.000 0.473 271 Y N 2.120 122.403 120.300 -0.028 0.000 2.481 271 Y HA 0.283 4.833 4.550 -0.000 0.000 0.247 271 Y C 1.940 177.923 175.900 0.139 0.000 1.151 271 Y CA 0.210 58.351 58.100 0.068 0.000 1.238 271 Y CB 0.657 39.218 38.460 0.168 0.000 1.179 271 Y HN 0.723 nan 8.280 nan 0.000 0.524 272 S N -1.805 114.027 115.700 0.221 0.000 2.730 272 S HA 0.252 4.722 4.470 -0.000 0.000 0.244 272 S C 0.372 175.044 174.600 0.121 0.000 1.022 272 S CA -0.042 58.280 58.200 0.203 0.000 1.014 272 S CB -0.335 62.986 63.200 0.201 0.000 0.963 272 S HN 0.148 nan 8.310 nan 0.000 0.540 273 T N -0.385 114.225 114.554 0.094 0.000 2.906 273 T HA 0.632 4.982 4.350 -0.000 0.000 0.295 273 T C -0.084 174.646 174.700 0.051 0.000 1.061 273 T CA -0.617 61.519 62.100 0.060 0.000 1.000 273 T CB 1.251 70.142 68.868 0.038 0.000 1.103 273 T HN 0.159 nan 8.240 nan 0.000 0.486 274 T N 1.078 115.652 114.554 0.034 0.000 2.734 274 T HA 0.263 4.613 4.350 -0.000 0.000 0.314 274 T C 0.438 175.141 174.700 0.005 0.000 1.057 274 T CA -0.681 61.432 62.100 0.022 0.000 1.047 274 T CB -0.386 68.490 68.868 0.014 0.000 0.991 274 T HN 0.811 nan 8.240 nan 0.000 0.540 275 T N 2.849 117.399 114.554 -0.007 0.000 2.591 275 T HA 0.149 4.499 4.350 -0.000 0.000 0.245 275 T C 0.092 174.763 174.700 -0.047 0.000 1.031 275 T CA 0.441 62.521 62.100 -0.035 0.000 1.187 275 T CB -0.555 68.286 68.868 -0.045 0.000 1.014 275 T HN 0.718 nan 8.240 nan 0.000 0.488 276 T N 2.852 117.369 114.554 -0.062 0.000 3.071 276 T HA 0.492 4.842 4.350 -0.000 0.000 0.311 276 T C -0.506 174.128 174.700 -0.110 0.000 1.042 276 T CA -0.705 61.352 62.100 -0.072 0.000 1.028 276 T CB 1.697 70.539 68.868 -0.043 0.000 1.068 276 T HN 0.441 nan 8.240 nan 0.000 0.451 277 S N 2.983 118.587 115.700 -0.161 0.000 2.381 277 S HA 0.516 4.986 4.470 -0.000 0.000 0.193 277 S C -0.887 173.518 174.600 -0.324 0.000 1.287 277 S CA -0.721 57.315 58.200 -0.273 0.000 1.199 277 S CB 0.162 63.162 63.200 -0.334 0.000 1.214 277 S HN 0.689 nan 8.310 nan 0.000 0.444 278 R N 3.625 123.977 120.500 -0.246 0.000 2.514 278 R HA 0.599 4.938 4.340 -0.000 0.000 0.296 278 R C -1.908 174.436 176.300 0.072 0.000 1.012 278 R CA -0.424 55.581 56.100 -0.158 0.000 0.897 278 R CB 0.650 30.908 30.300 -0.070 0.000 1.184 278 R HN 0.366 nan 8.270 nan 0.000 0.440 279 F N 1.208 121.125 119.950 -0.056 0.000 2.508 279 F HA 0.521 5.047 4.527 -0.000 0.000 0.325 279 F C 0.219 175.979 175.800 -0.067 0.000 1.090 279 F CA -1.153 56.807 58.000 -0.067 0.000 0.945 279 F CB 2.307 41.284 39.000 -0.037 0.000 1.156 279 F HN 0.368 nan 8.300 nan 0.000 0.463 280 S N 2.210 117.970 115.700 0.100 0.000 2.647 280 S HA 0.757 5.227 4.470 -0.000 0.000 0.300 280 S C -1.664 172.924 174.600 -0.020 0.000 1.129 280 S CA -0.443 57.772 58.200 0.025 0.000 1.029 280 S CB 1.017 64.212 63.200 -0.009 0.000 1.007 280 S HN 0.321 nan 8.310 nan 0.000 0.484 281 V N 5.995 125.900 119.914 -0.015 0.000 2.350 281 V HA 0.457 4.577 4.120 -0.000 0.000 0.285 281 V C -0.365 175.708 176.094 -0.035 0.000 1.014 281 V CA -0.635 61.636 62.300 -0.047 0.000 0.831 281 V CB 1.361 33.153 31.823 -0.052 0.000 1.000 281 V HN 0.876 nan 8.190 nan 0.000 0.433 282 Q N 2.836 122.612 119.800 -0.039 0.000 2.278 282 Q HA 0.665 5.005 4.340 -0.000 0.000 0.257 282 Q C 0.346 176.326 176.000 -0.034 0.000 0.928 282 Q CA -0.241 55.546 55.803 -0.026 0.000 0.932 282 Q CB 2.318 31.047 28.738 -0.014 0.000 1.221 282 Q HN 0.903 nan 8.270 nan 0.000 0.434 283 G N 0.840 109.624 108.800 -0.027 0.000 2.644 283 G HA2 0.247 4.207 3.960 -0.000 0.000 0.307 283 G HA3 0.247 4.207 3.960 -0.000 0.000 0.307 283 G C -0.218 174.670 174.900 -0.020 0.000 1.250 283 G CA -0.679 44.403 45.100 -0.029 0.000 0.996 283 G HN 0.731 nan 8.290 nan 0.000 0.489 284 D N -1.369 119.019 120.400 -0.020 0.000 2.328 284 D HA 0.024 4.664 4.640 -0.000 0.000 0.226 284 D C 1.115 177.409 176.300 -0.011 0.000 1.066 284 D CA 0.288 54.280 54.000 -0.014 0.000 0.861 284 D CB 0.725 41.517 40.800 -0.014 0.000 0.912 284 D HN 0.459 nan 8.370 nan 0.000 0.521 285 K N -0.597 119.796 120.400 -0.012 0.000 2.380 285 K HA 0.439 4.759 4.320 -0.000 0.000 0.200 285 K C 0.046 176.643 176.600 -0.005 0.000 1.201 285 K CA 0.394 56.675 56.287 -0.009 0.000 0.916 285 K CB 0.940 33.432 32.500 -0.014 0.000 1.187 285 K HN 0.101 nan 8.250 nan 0.000 0.498 286 A N 0.128 122.944 122.820 -0.006 0.000 2.581 286 A HA 0.603 4.923 4.320 -0.000 0.000 0.290 286 A C -1.715 175.868 177.584 -0.003 0.000 1.119 286 A CA -0.653 51.384 52.037 -0.000 0.000 0.670 286 A CB 1.759 20.758 19.000 -0.002 0.000 1.280 286 A HN -0.086 nan 8.150 nan 0.000 0.425 287 V N 0.587 120.503 119.914 0.003 0.000 2.588 287 V HA 0.589 4.709 4.120 -0.000 0.000 0.304 287 V C -0.981 175.117 176.094 0.006 0.000 1.042 287 V CA -0.467 61.833 62.300 0.001 0.000 0.877 287 V CB 1.479 33.304 31.823 0.003 0.000 0.996 287 V HN 0.959 nan 8.190 nan 0.000 0.425 288 L N 5.665 126.891 121.223 0.005 0.000 2.295 288 L HA 0.768 5.108 4.340 -0.000 0.000 0.285 288 L C -0.981 175.903 176.870 0.023 0.000 1.035 288 L CA -0.193 54.656 54.840 0.015 0.000 0.806 288 L CB 1.365 43.436 42.059 0.019 0.000 1.214 288 L HN 0.642 nan 8.230 nan 0.000 0.426 289 L N 6.074 127.310 121.223 0.023 0.000 2.343 289 L HA 0.609 4.949 4.340 -0.000 0.000 0.278 289 L C -1.122 175.758 176.870 0.017 0.000 0.996 289 L CA -0.265 54.588 54.840 0.021 0.000 0.831 289 L CB 1.485 43.548 42.059 0.007 0.000 1.232 289 L HN 0.702 nan 8.230 nan 0.000 0.413 290 M N 4.884 124.498 119.600 0.024 0.000 2.066 290 M HA 0.433 4.912 4.480 -0.000 0.000 0.340 290 M C -1.219 175.025 176.300 -0.094 0.000 1.053 290 M CA -0.265 55.025 55.300 -0.018 0.000 0.983 290 M CB 1.176 33.790 32.600 0.024 0.000 1.520 290 M HN 0.518 nan 8.290 nan 0.000 0.428 291 D N 5.015 125.361 120.400 -0.089 0.000 2.300 291 D HA 0.345 4.985 4.640 -0.000 0.000 0.218 291 D C -2.824 173.428 176.300 -0.081 0.000 1.326 291 D CA -0.987 52.949 54.000 -0.107 0.000 0.942 291 D CB 1.969 42.724 40.800 -0.074 0.000 1.495 291 D HN 0.136 nan 8.370 nan 0.000 0.545 292 P HA 0.303 nan 4.420 nan 0.000 0.268 292 P C -0.168 177.014 177.300 -0.197 0.000 1.205 292 P CA -0.171 62.839 63.100 -0.151 0.000 0.771 292 P CB 1.370 32.998 31.700 -0.120 0.000 0.858 293 A N 2.321 124.938 122.820 -0.339 0.000 1.973 293 A HA 0.072 4.392 4.320 -0.000 0.000 0.210 293 A C 1.236 178.599 177.584 -0.369 0.000 1.200 293 A CA 1.410 53.175 52.037 -0.454 0.000 0.707 293 A CB -0.558 17.814 19.000 -1.046 0.000 0.862 293 A HN 0.538 nan 8.150 nan 0.000 0.461 294 T N -2.816 111.498 114.554 -0.400 0.000 3.442 294 T HA 0.475 4.825 4.350 -0.000 0.000 0.295 294 T C 0.647 175.157 174.700 -0.316 0.000 1.007 294 T CA 0.321 62.247 62.100 -0.290 0.000 0.962 294 T CB -0.046 68.600 68.868 -0.370 0.000 1.187 294 T HN 0.475 nan 8.240 nan 0.000 0.490 295 G N 0.277 108.920 108.800 -0.262 0.000 2.594 295 G HA2 0.374 4.334 3.960 -0.000 0.000 0.243 295 G HA3 0.374 4.334 3.960 -0.000 0.000 0.243 295 G C 0.255 175.045 174.900 -0.184 0.000 1.229 295 G CA -0.443 44.494 45.100 -0.273 0.000 0.843 295 G HN 0.241 nan 8.290 nan 0.000 0.578 296 Y N -0.232 119.885 120.300 -0.305 0.000 2.293 296 Y HA 0.084 4.634 4.550 -0.000 0.000 0.291 296 Y C 0.479 176.054 175.900 -0.541 0.000 1.137 296 Y CA 0.343 58.178 58.100 -0.442 0.000 1.202 296 Y CB -0.447 37.601 38.460 -0.686 0.000 0.990 296 Y HN 0.435 nan 8.280 nan 0.000 0.537 297 Y N -2.418 118.015 120.300 0.222 0.000 2.644 297 Y HA 0.401 4.951 4.550 -0.000 0.000 0.338 297 Y C 0.378 176.306 175.900 0.047 0.000 1.119 297 Y CA -2.559 55.616 58.100 0.125 0.000 1.060 297 Y CB 0.442 38.984 38.460 0.137 0.000 1.294 297 Y HN -0.274 nan 8.280 nan 0.000 0.472 298 Q N -0.258 119.662 119.800 0.200 0.000 2.457 298 Q HA -0.224 4.115 4.340 -0.000 0.000 0.283 298 Q C -0.913 175.105 176.000 0.029 0.000 1.234 298 Q CA 0.427 56.285 55.803 0.092 0.000 0.877 298 Q CB -1.588 27.204 28.738 0.091 0.000 1.250 298 Q HN 0.757 nan 8.270 nan 0.000 0.481 299 N N 0.598 119.306 118.700 0.014 0.000 2.415 299 N HA 0.449 5.189 4.740 -0.000 0.000 0.248 299 N C -0.012 175.488 175.510 -0.017 0.000 1.271 299 N CA -0.080 52.955 53.050 -0.026 0.000 0.913 299 N CB 0.657 39.126 38.487 -0.031 0.000 1.129 299 N HN 0.296 nan 8.380 nan 0.000 0.444 300 L N 1.710 122.915 121.223 -0.030 0.000 2.493 300 L HA 0.572 4.912 4.340 -0.000 0.000 0.265 300 L C -1.133 175.726 176.870 -0.019 0.000 0.954 300 L CA -0.631 54.198 54.840 -0.019 0.000 0.844 300 L CB 1.320 43.367 42.059 -0.019 0.000 1.302 300 L HN 0.553 nan 8.230 nan 0.000 0.405 301 I N 0.681 121.248 120.570 -0.006 0.000 2.785 301 I HA 0.903 5.073 4.170 -0.000 0.000 0.302 301 I C -0.840 175.281 176.117 0.006 0.000 1.069 301 I CA -0.562 60.740 61.300 0.003 0.000 1.045 301 I CB 2.284 40.293 38.000 0.014 0.000 1.236 301 I HN 0.614 nan 8.210 nan 0.000 0.429 302 S N 3.346 119.051 115.700 0.010 0.000 2.548 302 S HA 0.652 5.121 4.470 -0.000 0.000 0.276 302 S C -1.162 173.447 174.600 0.016 0.000 1.129 302 S CA -0.471 57.737 58.200 0.012 0.000 0.931 302 S CB 1.916 65.122 63.200 0.010 0.000 1.068 302 S HN 0.534 nan 8.310 nan 0.000 0.480 303 V N 5.640 125.565 119.914 0.017 0.000 2.347 303 V HA 0.466 4.586 4.120 -0.000 0.000 0.280 303 V C -0.252 175.859 176.094 0.028 0.000 1.021 303 V CA -0.461 61.849 62.300 0.017 0.000 0.847 303 V CB 1.111 32.939 31.823 0.009 0.000 0.990 303 V HN 0.860 nan 8.190 nan 0.000 0.444 304 Q N 3.045 122.862 119.800 0.028 0.000 2.306 304 Q HA 0.829 5.169 4.340 -0.000 0.000 0.265 304 Q C -0.311 175.716 176.000 0.045 0.000 1.022 304 Q CA -0.766 55.062 55.803 0.042 0.000 0.853 304 Q CB 2.691 31.446 28.738 0.029 0.000 1.327 304 Q HN 0.860 nan 8.270 nan 0.000 0.449 305 T N -2.516 112.083 114.554 0.074 0.000 2.843 305 T HA 0.481 4.831 4.350 -0.000 0.000 0.302 305 T C -2.871 171.880 174.700 0.085 0.000 1.232 305 T CA -2.238 59.909 62.100 0.078 0.000 1.009 305 T CB 1.086 70.012 68.868 0.097 0.000 1.254 305 T HN 0.184 nan 8.240 nan 0.000 0.504 306 P HA 0.328 nan 4.420 nan 0.000 0.257 306 P C 1.090 178.386 177.300 -0.007 0.000 1.189 306 P CA 1.506 64.622 63.100 0.026 0.000 0.780 306 P CB -0.164 31.549 31.700 0.023 0.000 0.772 307 G N 1.754 110.491 108.800 -0.105 0.000 2.175 307 G HA2 -0.168 3.791 3.960 -0.000 0.000 0.244 307 G HA3 -0.168 3.791 3.960 -0.000 0.000 0.244 307 G C 0.058 174.589 174.900 -0.615 0.000 0.982 307 G CA -0.422 44.482 45.100 -0.327 0.000 0.641 307 G HN 0.670 nan 8.290 nan 0.000 0.527 308 H N -0.734 118.334 119.070 -0.002 0.000 2.930 308 H HA 0.714 5.269 4.556 -0.000 0.000 0.371 308 H C -0.328 174.999 175.328 -0.002 0.000 1.169 308 H CA -0.061 55.986 56.048 -0.002 0.000 1.157 308 H CB 2.056 31.817 29.762 -0.002 0.000 1.789 308 H HN 0.901 nan 8.280 nan 0.000 0.547 309 A N 2.708 125.602 122.820 0.124 0.000 2.768 309 A HA 0.241 4.560 4.320 -0.000 0.000 0.299 309 A C -0.991 176.627 177.584 0.058 0.000 1.171 309 A CA -0.873 51.204 52.037 0.066 0.000 0.759 309 A CB 0.064 19.083 19.000 0.032 0.000 1.267 309 A HN 0.548 nan 8.150 nan 0.000 0.421 310 N N 2.437 121.167 118.700 0.049 0.000 2.437 310 N HA 0.258 4.998 4.740 -0.000 0.000 0.243 310 N C -0.359 175.164 175.510 0.020 0.000 1.041 310 N CA 0.143 53.212 53.050 0.031 0.000 0.940 310 N CB 1.005 39.503 38.487 0.018 0.000 1.133 310 N HN 0.722 nan 8.380 nan 0.000 0.506 311 Q N 0.626 120.436 119.800 0.018 0.000 2.230 311 Q HA 0.553 4.892 4.340 -0.000 0.000 0.248 311 Q C -0.464 175.541 176.000 0.009 0.000 0.915 311 Q CA -0.310 55.500 55.803 0.012 0.000 0.900 311 Q CB 1.351 30.095 28.738 0.009 0.000 1.229 311 Q HN 0.373 nan 8.270 nan 0.000 0.439 312 S N 2.775 118.479 115.700 0.007 0.000 2.541 312 S HA 0.791 5.261 4.470 -0.000 0.000 0.280 312 S C -0.773 173.829 174.600 0.004 0.000 1.112 312 S CA -0.805 57.399 58.200 0.006 0.000 0.925 312 S CB 1.480 64.684 63.200 0.007 0.000 1.067 312 S HN 0.631 nan 8.310 nan 0.000 0.479 313 M N 0.280 119.882 119.600 0.004 0.000 3.084 313 M HA 0.550 5.030 4.480 -0.000 0.000 0.273 313 M C -1.830 174.473 176.300 0.005 0.000 1.242 313 M CA -0.888 54.414 55.300 0.003 0.000 0.819 313 M CB 0.636 33.236 32.600 -0.001 0.000 1.625 313 M HN 0.410 nan 8.290 nan 0.000 0.493 314 M N 1.965 121.570 119.600 0.008 0.000 2.248 314 M HA 0.342 4.822 4.480 -0.000 0.000 0.345 314 M C -2.105 174.192 176.300 -0.006 0.000 1.243 314 M CA -1.115 54.191 55.300 0.009 0.000 1.090 314 M CB -1.113 31.499 32.600 0.019 0.000 1.683 314 M HN 0.428 nan 8.290 nan 0.000 0.450 315 P HA -0.002 nan 4.420 nan 0.000 0.270 315 P C 0.592 177.854 177.300 -0.062 0.000 1.227 315 P CA -0.134 62.960 63.100 -0.009 0.000 0.788 315 P CB 0.404 32.121 31.700 0.028 0.000 0.926 316 Q N 0.227 119.942 119.800 -0.141 0.000 2.402 316 Q HA 0.036 4.376 4.340 -0.000 0.000 0.206 316 Q C 0.544 176.227 176.000 -0.530 0.000 0.919 316 Q CA 1.599 57.185 55.803 -0.361 0.000 0.923 316 Q CB -0.159 28.267 28.738 -0.520 0.000 1.048 316 Q HN 0.428 nan 8.270 nan 0.000 0.515 317 F N 1.132 121.095 119.950 0.021 0.000 2.699 317 F HA 0.363 4.890 4.527 -0.000 0.000 0.295 317 F C 1.267 177.083 175.800 0.026 0.000 1.052 317 F CA -0.703 57.310 58.000 0.022 0.000 1.239 317 F CB 0.527 39.540 39.000 0.022 0.000 1.018 317 F HN -0.021 nan 8.300 nan 0.000 0.627 318 I N -1.527 119.158 120.570 0.191 0.000 2.924 318 I HA 0.564 4.734 4.170 -0.000 0.000 0.316 318 I C -0.497 175.668 176.117 0.079 0.000 1.014 318 I CA -0.939 60.436 61.300 0.125 0.000 1.106 318 I CB 2.251 40.316 38.000 0.108 0.000 1.311 318 I HN 0.012 nan 8.210 nan 0.000 0.502 319 M N 3.217 122.856 119.600 0.065 0.000 1.988 319 M HA 0.356 4.836 4.480 -0.000 0.000 0.243 319 M C -2.350 173.976 176.300 0.044 0.000 0.897 319 M CA -1.398 53.932 55.300 0.050 0.000 0.935 319 M CB 1.572 34.203 32.600 0.051 0.000 1.956 319 M HN 0.373 nan 8.290 nan 0.000 0.389 320 P HA 0.021 nan 4.420 nan 0.000 0.223 320 P C -0.472 176.845 177.300 0.029 0.000 1.144 320 P CA 0.649 63.767 63.100 0.031 0.000 0.783 320 P CB 0.293 32.009 31.700 0.027 0.000 0.771 321 A N -1.547 121.292 122.820 0.033 0.000 2.589 321 A HA 0.465 4.784 4.320 -0.000 0.000 0.296 321 A C -0.869 176.738 177.584 0.039 0.000 1.062 321 A CA -0.611 51.447 52.037 0.035 0.000 0.686 321 A CB 0.648 19.667 19.000 0.031 0.000 1.282 321 A HN -0.210 nan 8.150 nan 0.000 0.404 322 N N 0.962 119.687 118.700 0.041 0.000 2.453 322 N HA 0.185 4.925 4.740 -0.000 0.000 0.253 322 N C 0.332 175.869 175.510 0.045 0.000 1.252 322 N CA 0.294 53.370 53.050 0.044 0.000 0.917 322 N CB 0.272 38.782 38.487 0.037 0.000 1.117 322 N HN 0.869 nan 8.380 nan 0.000 0.442 323 N N 0.181 118.914 118.700 0.055 0.000 2.381 323 N HA -0.074 4.665 4.740 -0.000 0.000 0.241 323 N C 1.080 176.584 175.510 -0.009 0.000 1.279 323 N CA -0.036 53.041 53.050 0.045 0.000 0.896 323 N CB 0.303 38.864 38.487 0.124 0.000 1.118 323 N HN 0.641 nan 8.380 nan 0.000 0.438 324 Q N 0.073 119.799 119.800 -0.125 0.000 2.112 324 Q HA -0.255 4.084 4.340 -0.000 0.000 0.206 324 Q C 0.892 176.795 176.000 -0.161 0.000 0.987 324 Q CA 1.501 57.210 55.803 -0.157 0.000 0.858 324 Q CB -0.550 28.023 28.738 -0.275 0.000 0.905 324 Q HN 0.664 nan 8.270 nan 0.000 0.420 325 F N 2.132 122.103 119.950 0.034 0.000 2.051 325 F HA -0.144 4.383 4.527 -0.000 0.000 0.296 325 F C 2.799 178.515 175.800 -0.140 0.000 1.122 325 F CA 1.446 59.411 58.000 -0.058 0.000 1.201 325 F CB -0.976 37.957 39.000 -0.112 0.000 0.978 325 F HN 0.027 nan 8.300 nan 0.000 0.472 326 S N 0.134 115.877 115.700 0.071 0.000 2.368 326 S HA -0.184 4.286 4.470 -0.000 0.000 0.225 326 S C 2.327 176.894 174.600 -0.055 0.000 1.030 326 S CA 1.071 59.246 58.200 -0.041 0.000 0.999 326 S CB -0.871 62.334 63.200 0.008 0.000 0.844 326 S HN 0.374 nan 8.310 nan 0.000 0.459 327 A N 1.218 124.025 122.820 -0.021 0.000 1.933 327 A HA -0.191 4.128 4.320 -0.000 0.000 0.218 327 A C 2.125 179.605 177.584 -0.174 0.000 1.175 327 A CA 1.676 53.702 52.037 -0.020 0.000 0.628 327 A CB -0.640 18.400 19.000 0.067 0.000 0.814 327 A HN 0.571 nan 8.150 nan 0.000 0.444 328 Q N -0.397 119.245 119.800 -0.263 0.000 2.046 328 Q HA -0.113 4.227 4.340 -0.000 0.000 0.200 328 Q C 2.048 177.840 176.000 -0.346 0.000 0.975 328 Q CA 1.397 56.864 55.803 -0.559 0.000 0.836 328 Q CB -0.219 28.363 28.738 -0.260 0.000 0.896 328 Q HN 0.666 nan 8.270 nan 0.000 0.428 329 L N 0.906 121.980 121.223 -0.248 0.000 2.012 329 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 329 L C 2.112 178.965 176.870 -0.028 0.000 1.073 329 L CA 1.409 56.105 54.840 -0.240 0.000 0.748 329 L CB -0.430 41.334 42.059 -0.492 0.000 0.891 329 L HN 0.262 nan 8.230 nan 0.000 0.431 330 D N -1.587 118.795 120.400 -0.030 0.000 2.219 330 D HA -0.193 4.447 4.640 -0.000 0.000 0.205 330 D C 1.920 178.198 176.300 -0.036 0.000 0.970 330 D CA 0.923 54.943 54.000 0.034 0.000 0.851 330 D CB -0.076 40.770 40.800 0.075 0.000 0.943 330 D HN 0.373 nan 8.370 nan 0.000 0.488 331 H N 0.489 119.447 119.070 -0.186 0.000 2.319 331 H HA -0.114 4.441 4.556 -0.000 0.000 0.299 331 H C 1.969 177.174 175.328 -0.206 0.000 1.092 331 H CA 1.245 57.174 56.048 -0.197 0.000 1.302 331 H CB -0.301 29.233 29.762 -0.381 0.000 1.373 331 H HN 0.067 nan 8.280 nan 0.000 0.497 332 L N 0.284 121.354 121.223 -0.255 0.000 2.056 332 L HA -0.007 4.333 4.340 -0.000 0.000 0.207 332 L C 2.483 178.932 176.870 -0.702 0.000 1.078 332 L CA 1.967 56.592 54.840 -0.359 0.000 0.749 332 L CB -1.335 40.637 42.059 -0.145 0.000 0.901 332 L HN 0.365 nan 8.230 nan 0.000 0.433 333 A N -0.630 121.645 122.820 -0.909 0.000 1.892 333 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 333 A C 2.148 179.343 177.584 -0.649 0.000 1.188 333 A CA 1.904 53.132 52.037 -1.349 0.000 0.631 333 A CB -0.639 17.986 19.000 -0.625 0.000 0.822 333 A HN 0.570 nan 8.150 nan 0.000 0.447 334 E N -0.211 119.744 120.200 -0.409 0.000 2.007 334 E HA -0.175 4.174 4.350 -0.000 0.000 0.194 334 E C 2.474 178.888 176.600 -0.311 0.000 0.999 334 E CA 1.247 57.469 56.400 -0.296 0.000 0.811 334 E CB -0.967 28.606 29.700 -0.211 0.000 0.762 334 E HN 0.540 nan 8.360 nan 0.000 0.450 335 A N 1.375 123.958 122.820 -0.395 0.000 1.909 335 A HA -0.269 4.051 4.320 -0.000 0.000 0.221 335 A C 2.673 180.111 177.584 -0.244 0.000 1.223 335 A CA 2.596 54.436 52.037 -0.327 0.000 0.658 335 A CB -1.096 17.682 19.000 -0.370 0.000 0.831 335 A HN 0.155 nan 8.150 nan 0.000 0.462 336 V N -0.032 119.706 119.914 -0.294 0.000 2.229 336 V HA -0.273 3.847 4.120 -0.000 0.000 0.243 336 V C 2.416 178.455 176.094 -0.091 0.000 1.042 336 V CA 1.992 64.182 62.300 -0.184 0.000 1.000 336 V CB -0.825 30.925 31.823 -0.121 0.000 0.637 336 V HN 0.605 nan 8.190 nan 0.000 0.446 337 I N 0.739 121.245 120.570 -0.106 0.000 2.091 337 I HA -0.386 3.784 4.170 -0.000 0.000 0.240 337 I C 1.832 177.908 176.117 -0.069 0.000 1.046 337 I CA 2.462 63.719 61.300 -0.071 0.000 1.306 337 I CB -0.573 37.352 38.000 -0.126 0.000 1.018 337 I HN 0.442 nan 8.210 nan 0.000 0.404 338 N N 1.013 119.655 118.700 -0.096 0.000 2.370 338 N HA 0.014 4.754 4.740 -0.000 0.000 0.198 338 N C -0.638 174.837 175.510 -0.058 0.000 1.156 338 N CA -0.113 52.894 53.050 -0.072 0.000 0.839 338 N CB -0.002 38.438 38.487 -0.078 0.000 0.989 338 N HN 0.312 nan 8.380 nan 0.000 0.468 339 N N 1.901 120.565 118.700 -0.059 0.000 2.586 339 N HA -0.167 4.573 4.740 -0.000 0.000 0.282 339 N C -1.090 174.392 175.510 -0.047 0.000 1.171 339 N CA 1.296 54.321 53.050 -0.042 0.000 0.733 339 N CB -0.573 37.903 38.487 -0.018 0.000 0.910 339 N HN 0.462 nan 8.380 nan 0.000 0.548 340 K N 0.235 120.593 120.400 -0.068 0.000 2.532 340 K HA 0.450 4.770 4.320 -0.000 0.000 0.265 340 K C -2.595 173.969 176.600 -0.060 0.000 0.948 340 K CA -1.443 54.810 56.287 -0.057 0.000 0.842 340 K CB 2.706 35.169 32.500 -0.060 0.000 1.392 340 K HN -0.052 nan 8.250 nan 0.000 0.436 341 P HA 0.016 nan 4.420 nan 0.000 0.271 341 P C -0.221 177.087 177.300 0.012 0.000 1.216 341 P CA -0.319 62.777 63.100 -0.006 0.000 0.771 341 P CB 0.936 32.640 31.700 0.006 0.000 0.864 342 V N 4.588 124.525 119.914 0.038 0.000 2.924 342 V HA 0.050 4.170 4.120 -0.000 0.000 0.305 342 V C 2.185 178.447 176.094 0.280 0.000 1.073 342 V CA -0.073 62.312 62.300 0.142 0.000 1.098 342 V CB 0.522 32.428 31.823 0.139 0.000 1.000 342 V HN 0.622 nan 8.190 nan 0.000 0.484 343 R N 2.136 122.960 120.500 0.540 0.000 2.189 343 R HA 0.057 4.397 4.340 -0.000 0.000 0.218 343 R C 0.504 176.928 176.300 0.207 0.000 1.074 343 R CA 1.114 57.365 56.100 0.253 0.000 0.991 343 R CB 0.150 30.513 30.300 0.104 0.000 0.883 343 R HN 0.699 nan 8.270 nan 0.000 0.457 344 S N 2.632 118.542 115.700 0.350 0.000 2.078 344 S HA 0.314 4.783 4.470 -0.000 0.000 0.168 344 S C -2.507 172.274 174.600 0.302 0.000 1.542 344 S CA -1.217 57.202 58.200 0.364 0.000 1.223 344 S CB 1.616 65.143 63.200 0.545 0.000 1.152 344 S HN 0.256 nan 8.310 nan 0.000 0.452 345 P HA 0.180 nan 4.420 nan 0.000 0.274 345 P C 1.215 178.635 177.300 0.200 0.000 1.256 345 P CA -0.199 63.014 63.100 0.188 0.000 0.795 345 P CB 0.579 32.361 31.700 0.137 0.000 1.038 346 G N 0.911 109.817 108.800 0.178 0.000 2.475 346 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.220 346 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.220 346 G C 1.246 176.237 174.900 0.153 0.000 1.125 346 G CA 0.789 45.991 45.100 0.171 0.000 0.755 346 G HN 0.465 nan 8.290 nan 0.000 0.565 347 E N 0.283 120.575 120.200 0.153 0.000 2.051 347 E HA -0.069 4.280 4.350 -0.000 0.000 0.192 347 E C 2.278 178.988 176.600 0.184 0.000 0.991 347 E CA 1.317 57.824 56.400 0.179 0.000 0.799 347 E CB -0.231 29.606 29.700 0.229 0.000 0.748 347 E HN 0.531 nan 8.360 nan 0.000 0.449 348 E N 0.239 120.566 120.200 0.212 0.000 2.058 348 E HA -0.127 4.223 4.350 -0.000 0.000 0.194 348 E C 2.087 178.738 176.600 0.085 0.000 0.997 348 E CA 1.707 58.194 56.400 0.146 0.000 0.801 348 E CB -0.777 29.006 29.700 0.138 0.000 0.746 348 E HN 0.247 nan 8.360 nan 0.000 0.450 349 G N 0.265 109.201 108.800 0.227 0.000 2.443 349 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.219 349 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.219 349 G C 1.620 176.607 174.900 0.146 0.000 1.131 349 G CA 0.875 46.166 45.100 0.317 0.000 0.775 349 G HN 0.399 nan 8.290 nan 0.000 0.547 350 M N -0.278 119.365 119.600 0.072 0.000 2.288 350 M HA 0.096 4.576 4.480 -0.000 0.000 0.266 350 M C 2.480 178.733 176.300 -0.080 0.000 1.072 350 M CA 1.420 56.722 55.300 0.003 0.000 1.132 350 M CB 0.091 32.690 32.600 -0.002 0.000 1.386 350 M HN 0.252 nan 8.290 nan 0.000 0.432 351 Q N 1.035 120.732 119.800 -0.171 0.000 2.084 351 Q HA -0.212 4.127 4.340 -0.000 0.000 0.202 351 Q C 1.339 177.276 176.000 -0.105 0.000 0.978 351 Q CA 2.422 58.049 55.803 -0.293 0.000 0.844 351 Q CB -0.340 27.918 28.738 -0.800 0.000 0.898 351 Q HN 0.517 nan 8.270 nan 0.000 0.426 352 D N -0.954 119.408 120.400 -0.063 0.000 2.117 352 D HA -0.111 4.529 4.640 -0.000 0.000 0.197 352 D C 1.866 178.139 176.300 -0.044 0.000 0.987 352 D CA 1.348 55.329 54.000 -0.031 0.000 0.829 352 D CB -0.041 40.790 40.800 0.052 0.000 0.961 352 D HN 0.189 nan 8.370 nan 0.000 0.460 353 V N 0.713 120.615 119.914 -0.020 0.000 2.427 353 V HA -0.182 3.937 4.120 -0.000 0.000 0.248 353 V C 2.530 178.596 176.094 -0.046 0.000 1.051 353 V CA 1.367 63.648 62.300 -0.032 0.000 1.048 353 V CB -0.376 31.446 31.823 -0.003 0.000 0.666 353 V HN 0.104 nan 8.190 nan 0.000 0.456 354 R N -0.336 120.133 120.500 -0.051 0.000 2.092 354 R HA -0.069 4.271 4.340 -0.000 0.000 0.231 354 R C 2.257 178.638 176.300 0.135 0.000 1.119 354 R CA 1.326 57.385 56.100 -0.069 0.000 0.970 354 R CB -0.179 29.963 30.300 -0.265 0.000 0.864 354 R HN 0.435 nan 8.270 nan 0.000 0.440 355 L N 0.154 121.467 121.223 0.151 0.000 2.109 355 L HA -0.128 4.211 4.340 -0.000 0.000 0.207 355 L C 2.302 179.108 176.870 -0.107 0.000 1.086 355 L CA 1.005 55.897 54.840 0.087 0.000 0.760 355 L CB -0.234 41.806 42.059 -0.032 0.000 0.910 355 L HN 0.244 nan 8.230 nan 0.000 0.437 356 I N -0.461 119.991 120.570 -0.197 0.000 2.286 356 I HA -0.321 3.849 4.170 -0.000 0.000 0.248 356 I C 2.706 178.609 176.117 -0.357 0.000 1.115 356 I CA 1.239 62.298 61.300 -0.401 0.000 1.392 356 I CB -0.236 37.525 38.000 -0.400 0.000 1.065 356 I HN 0.400 nan 8.210 nan 0.000 0.418 357 Q N 1.158 120.887 119.800 -0.119 0.000 2.084 357 Q HA -0.229 4.111 4.340 -0.000 0.000 0.202 357 Q C 2.341 178.364 176.000 0.038 0.000 0.978 357 Q CA 1.907 57.720 55.803 0.016 0.000 0.844 357 Q CB -0.091 28.667 28.738 0.034 0.000 0.898 357 Q HN 0.535 nan 8.270 nan 0.000 0.426 358 A N 0.722 123.572 122.820 0.050 0.000 1.933 358 A HA -0.163 4.156 4.320 -0.000 0.000 0.218 358 A C 1.967 179.556 177.584 0.009 0.000 1.175 358 A CA 1.269 53.352 52.037 0.078 0.000 0.628 358 A CB -0.589 18.494 19.000 0.138 0.000 0.814 358 A HN 0.492 nan 8.150 nan 0.000 0.444 359 I N -2.010 118.504 120.570 -0.094 0.000 2.252 359 I HA -0.220 3.950 4.170 -0.000 0.000 0.245 359 I C 2.264 178.378 176.117 -0.005 0.000 1.102 359 I CA 1.088 62.316 61.300 -0.120 0.000 1.385 359 I CB -0.341 37.453 38.000 -0.343 0.000 1.064 359 I HN 0.333 nan 8.210 nan 0.000 0.414 360 Y N 0.928 121.206 120.300 -0.038 0.000 2.224 360 Y HA -0.239 4.311 4.550 -0.000 0.000 0.289 360 Y C 2.578 178.479 175.900 0.001 0.000 1.146 360 Y CA 1.160 59.246 58.100 -0.024 0.000 1.182 360 Y CB -0.731 37.712 38.460 -0.030 0.000 0.983 360 Y HN 0.270 nan 8.280 nan 0.000 0.524 361 E N -0.150 120.153 120.200 0.172 0.000 2.077 361 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 361 E C 2.363 179.019 176.600 0.094 0.000 0.989 361 E CA 1.052 57.519 56.400 0.110 0.000 0.800 361 E CB -0.132 29.622 29.700 0.090 0.000 0.746 361 E HN 0.349 nan 8.360 nan 0.000 0.452 362 A N 1.083 123.956 122.820 0.088 0.000 1.933 362 A HA -0.101 4.218 4.320 -0.000 0.000 0.218 362 A C 2.336 179.985 177.584 0.110 0.000 1.175 362 A CA 1.810 53.898 52.037 0.084 0.000 0.628 362 A CB -0.639 18.404 19.000 0.072 0.000 0.814 362 A HN 0.411 nan 8.150 nan 0.000 0.444 363 A N -0.646 122.253 122.820 0.131 0.000 2.016 363 A HA -0.035 4.285 4.320 -0.000 0.000 0.217 363 A C 2.197 179.852 177.584 0.118 0.000 1.162 363 A CA 1.385 53.509 52.037 0.146 0.000 0.662 363 A CB -0.393 18.688 19.000 0.136 0.000 0.812 363 A HN 0.561 nan 8.150 nan 0.000 0.450 364 R N -0.057 120.500 120.500 0.095 0.000 2.073 364 R HA -0.107 4.233 4.340 -0.000 0.000 0.229 364 R C 2.129 178.472 176.300 0.072 0.000 1.120 364 R CA 2.087 58.228 56.100 0.067 0.000 0.967 364 R CB -0.344 29.988 30.300 0.052 0.000 0.862 364 R HN 0.583 nan 8.270 nan 0.000 0.436 365 T N -3.878 110.720 114.554 0.074 0.000 3.057 365 T HA 0.189 4.539 4.350 -0.000 0.000 0.254 365 T C 1.322 176.065 174.700 0.071 0.000 1.094 365 T CA 0.513 62.651 62.100 0.064 0.000 1.088 365 T CB 0.464 69.365 68.868 0.054 0.000 0.934 365 T HN 0.418 nan 8.240 nan 0.000 0.497 366 G N 1.548 110.404 108.800 0.092 0.000 2.153 366 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.252 366 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.252 366 G C 0.013 174.951 174.900 0.065 0.000 0.994 366 G CA 0.356 45.513 45.100 0.094 0.000 0.698 366 G HN 0.864 nan 8.290 nan 0.000 0.521 367 R N 0.361 120.896 120.500 0.059 0.000 2.854 367 R HA 0.635 4.974 4.340 -0.000 0.000 0.271 367 R C -2.518 173.806 176.300 0.039 0.000 0.996 367 R CA -2.009 54.116 56.100 0.041 0.000 0.961 367 R CB 2.323 32.644 30.300 0.035 0.000 1.182 367 R HN 0.076 nan 8.270 nan 0.000 0.479 368 P HA 0.108 nan 4.420 nan 0.000 0.279 368 P C -0.919 176.386 177.300 0.008 0.000 1.239 368 P CA -0.289 62.819 63.100 0.014 0.000 0.789 368 P CB 1.358 33.058 31.700 -0.001 0.000 0.933 369 V N 3.652 123.565 119.914 -0.001 0.000 2.370 369 V HA 0.203 4.322 4.120 -0.000 0.000 0.283 369 V C 0.775 176.841 176.094 -0.046 0.000 1.023 369 V CA -0.794 61.507 62.300 0.001 0.000 0.857 369 V CB 0.963 32.801 31.823 0.025 0.000 0.985 369 V HN 0.604 nan 8.190 nan 0.000 0.443 370 N N 3.422 122.102 118.700 -0.034 0.000 2.452 370 N HA 0.035 4.775 4.740 -0.000 0.000 0.266 370 N C 0.807 176.225 175.510 -0.152 0.000 1.209 370 N CA 0.532 53.533 53.050 -0.082 0.000 0.929 370 N CB 1.530 39.999 38.487 -0.030 0.000 1.063 370 N HN 0.868 nan 8.380 nan 0.000 0.472 371 T N -0.787 113.539 114.554 -0.380 0.000 3.182 371 T HA 0.073 4.423 4.350 -0.000 0.000 0.277 371 T C 0.258 174.329 174.700 -1.048 0.000 1.013 371 T CA -0.514 61.022 62.100 -0.941 0.000 0.900 371 T CB -0.007 68.251 68.868 -1.017 0.000 1.098 371 T HN 0.235 nan 8.240 nan 0.000 0.543 372 D N 2.603 122.722 120.400 -0.468 0.000 2.671 372 D HA 0.119 4.758 4.640 -0.000 0.000 0.228 372 D C -0.258 175.988 176.300 -0.090 0.000 1.102 372 D CA -0.708 53.120 54.000 -0.286 0.000 1.044 372 D CB -0.522 40.193 40.800 -0.142 0.000 1.113 372 D HN 0.747 nan 8.370 nan 0.000 0.480 373 W N 0.921 122.233 121.300 0.020 0.000 2.824 373 W HA 0.495 5.155 4.660 -0.000 0.000 0.435 373 W C 1.076 177.634 176.519 0.065 0.000 0.765 373 W CA -1.509 55.857 57.345 0.035 0.000 2.346 373 W CB -0.888 28.588 29.460 0.027 0.000 1.275 373 W HN 0.180 nan 8.180 nan 0.000 0.831 374 G N 1.022 109.970 108.800 0.246 0.000 2.337 374 G HA2 -0.421 3.539 3.960 -0.000 0.000 0.290 374 G HA3 -0.421 3.539 3.960 -0.000 0.000 0.290 374 G C 0.034 175.087 174.900 0.256 0.000 1.003 374 G CA 0.566 45.786 45.100 0.200 0.000 0.825 374 G HN 0.672 nan 8.290 nan 0.000 0.509 375 Y N -0.199 120.260 120.300 0.265 0.000 2.480 375 Y HA 0.442 4.992 4.550 -0.000 0.000 0.338 375 Y C 0.207 176.186 175.900 0.132 0.000 1.220 375 Y CA -0.216 58.023 58.100 0.230 0.000 1.430 375 Y CB 1.017 39.674 38.460 0.328 0.000 1.311 375 Y HN 0.198 nan 8.280 nan 0.000 0.575 376 V N 7.110 126.559 119.914 -0.775 0.000 2.577 376 V HA 0.327 4.447 4.120 -0.000 0.000 0.303 376 V C -0.686 174.858 176.094 -0.916 0.000 1.042 376 V CA -1.138 60.800 62.300 -0.603 0.000 0.872 376 V CB 1.582 33.245 31.823 -0.268 0.000 0.998 376 V HN 0.635 nan 8.190 nan 0.000 0.423 377 R N 4.029 124.154 120.500 -0.626 0.000 2.351 377 R HA 0.222 4.562 4.340 -0.000 0.000 0.321 377 R C 0.124 176.207 176.300 -0.362 0.000 1.182 377 R CA -0.015 55.753 56.100 -0.553 0.000 1.011 377 R CB -0.046 29.725 30.300 -0.881 0.000 1.048 377 R HN 0.590 nan 8.270 nan 0.000 0.490 378 Q N 2.503 122.141 119.800 -0.270 0.000 2.286 378 Q HA 0.227 4.566 4.340 -0.000 0.000 0.267 378 Q C 0.981 176.903 176.000 -0.130 0.000 1.028 378 Q CA 0.936 56.644 55.803 -0.159 0.000 0.901 378 Q CB 1.265 29.941 28.738 -0.104 0.000 1.183 378 Q HN 0.914 nan 8.270 nan 0.000 0.392 379 G N 1.851 110.586 108.800 -0.107 0.000 2.194 379 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.236 379 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.236 379 G C 0.495 175.331 174.900 -0.107 0.000 0.987 379 G CA 0.031 45.082 45.100 -0.080 0.000 0.635 379 G HN 1.286 nan 8.290 nan 0.000 0.520 380 G N -1.487 107.210 108.800 -0.171 0.000 2.829 380 G HA2 0.146 4.106 3.960 -0.000 0.000 0.628 380 G HA3 0.146 4.106 3.960 -0.000 0.000 0.628 380 G C -0.063 174.673 174.900 -0.273 0.000 1.412 380 G CA 0.039 45.045 45.100 -0.157 0.000 0.864 380 G HN 1.262 nan 8.290 nan 0.000 0.544 381 Y N 0.000 120.251 120.300 -0.081 0.000 2.660 381 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 381 Y CA 0.000 58.020 58.100 -0.133 0.000 1.940 381 Y CB 0.000 38.444 38.460 -0.026 0.000 1.050 381 Y HN 0.000 nan 8.280 nan 0.000 0.758