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 3b8u_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQAATVVINR RALRHNLQRL RELAPASKMV AVVKANAYGH GLLETARTLP DATA SEQUENCE DADAFGVARL EEALRLRAGG ITKPVLLLEG FFDARDLPTI SAQHFHTAVH DATA SEQUENCE NEEQLAALEE ASLDEPVTVW MXLDTGMHRL GVRPEQAEAF YHRLTQCKNV DATA SEQUENCE RQPVNIVSHF ARADEPKCGA TEKQLAIFNT FCEGKPGQRS IAASGGILLW DATA SEQUENCE PQSHFDWVRP GIILYGVSPL ADRSTGADFG CQPVMSLTSS LIAVREHKAG DATA SEQUENCE EPVGYGGTWV SERDTRLGVV AMGYGDGYPR AAPSGTPVLV NGREVPIVGR DATA SEQUENCE VAMDMICVDL GPQAQDKAGD PVILWGEGLP VERIAEMTKV SAYELITRLT DATA SEQUENCE SRVAMKYVD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.279 176.300 -0.034 0.000 1.140 1 M CA 0.000 55.282 55.300 -0.030 0.000 0.988 1 M CB 0.000 32.580 32.600 -0.033 0.000 1.302 2 Q N 1.689 121.465 119.800 -0.041 0.000 2.390 2 Q HA 0.592 4.933 4.340 0.001 0.000 0.249 2 Q C -0.182 175.782 176.000 -0.060 0.000 0.996 2 Q CA -0.070 55.703 55.803 -0.049 0.000 0.899 2 Q CB 1.347 30.054 28.738 -0.052 0.000 1.216 2 Q HN 0.724 nan 8.270 nan 0.000 0.465 3 A N 2.593 125.376 122.820 -0.062 0.000 3.176 3 A HA 0.758 5.078 4.320 0.001 0.000 0.182 3 A C 0.087 177.621 177.584 -0.083 0.000 2.036 3 A CA 0.187 52.178 52.037 -0.076 0.000 0.938 3 A CB -0.304 18.653 19.000 -0.072 0.000 1.909 3 A HN 0.697 nan 8.150 nan 0.000 0.760 4 A N -1.452 121.315 122.820 -0.087 0.000 2.340 4 A HA 0.606 4.927 4.320 0.001 0.000 0.268 4 A C -0.097 177.425 177.584 -0.103 0.000 1.100 4 A CA 0.358 52.331 52.037 -0.108 0.000 0.803 4 A CB -0.016 18.921 19.000 -0.105 0.000 1.043 4 A HN 0.868 nan 8.150 nan 0.000 0.488 5 T N 0.542 115.018 114.554 -0.130 0.000 3.087 5 T HA 0.363 4.713 4.350 0.001 0.000 0.351 5 T C -1.322 173.281 174.700 -0.161 0.000 1.520 5 T CA -0.464 61.562 62.100 -0.124 0.000 1.111 5 T CB 1.312 70.118 68.868 -0.104 0.000 1.353 5 T HN 0.568 nan 8.240 nan 0.000 0.481 6 V N 3.004 122.823 119.914 -0.159 0.000 2.370 6 V HA 0.509 4.629 4.120 0.001 0.000 0.283 6 V C -0.214 175.763 176.094 -0.194 0.000 1.023 6 V CA -0.568 61.621 62.300 -0.184 0.000 0.857 6 V CB 1.647 33.364 31.823 -0.178 0.000 0.985 6 V HN 0.751 nan 8.190 nan 0.000 0.443 7 V N 6.602 126.418 119.914 -0.162 0.000 2.370 7 V HA 0.452 4.573 4.120 0.001 0.000 0.279 7 V C -0.088 175.927 176.094 -0.132 0.000 1.029 7 V CA -0.517 61.692 62.300 -0.152 0.000 0.870 7 V CB 1.549 33.319 31.823 -0.088 0.000 0.984 7 V HN 0.555 nan 8.190 nan 0.000 0.451 8 I N 4.458 124.896 120.570 -0.221 0.000 2.339 8 I HA 0.320 4.491 4.170 0.001 0.000 0.290 8 I C 0.235 176.377 176.117 0.042 0.000 0.994 8 I CA -0.439 60.809 61.300 -0.086 0.000 1.191 8 I CB 1.336 39.190 38.000 -0.244 0.000 1.343 8 I HN 0.540 nan 8.210 nan 0.000 0.458 9 N N 6.667 125.424 118.700 0.096 0.000 2.415 9 N HA 0.164 4.904 4.740 0.001 0.000 0.246 9 N C 1.083 176.667 175.510 0.122 0.000 1.078 9 N CA -0.100 53.006 53.050 0.092 0.000 0.942 9 N CB 0.810 39.336 38.487 0.066 0.000 1.140 9 N HN 0.447 nan 8.380 nan 0.000 0.501 10 R N 2.354 122.937 120.500 0.140 0.000 2.148 10 R HA -0.048 4.293 4.340 0.001 0.000 0.227 10 R C 1.818 178.172 176.300 0.090 0.000 1.103 10 R CA 0.740 56.922 56.100 0.138 0.000 0.983 10 R CB 0.128 30.511 30.300 0.137 0.000 0.874 10 R HN 0.503 nan 8.270 nan 0.000 0.451 11 R N 0.938 121.481 120.500 0.071 0.000 2.092 11 R HA -0.054 4.286 4.340 0.001 0.000 0.231 11 R C 2.044 178.371 176.300 0.045 0.000 1.119 11 R CA 1.325 57.457 56.100 0.054 0.000 0.970 11 R CB -0.097 30.226 30.300 0.037 0.000 0.864 11 R HN 0.215 nan 8.270 nan 0.000 0.440 12 A N 1.089 123.923 122.820 0.024 0.000 1.968 12 A HA -0.085 4.235 4.320 0.001 0.000 0.217 12 A C 1.911 179.520 177.584 0.041 0.000 1.169 12 A CA 0.552 52.582 52.037 -0.011 0.000 0.638 12 A CB -0.325 18.658 19.000 -0.028 0.000 0.812 12 A HN 0.226 nan 8.150 nan 0.000 0.446 13 L N -0.185 121.067 121.223 0.048 0.000 1.932 13 L HA -0.167 4.174 4.340 0.001 0.000 0.217 13 L C 2.311 179.198 176.870 0.030 0.000 1.077 13 L CA 2.167 57.014 54.840 0.013 0.000 0.765 13 L CB -1.477 40.606 42.059 0.041 0.000 0.888 13 L HN 0.447 nan 8.230 nan 0.000 0.433 14 R N -1.469 119.062 120.500 0.052 0.000 2.424 14 R HA -0.323 4.017 4.340 0.001 0.000 0.257 14 R C 2.149 178.494 176.300 0.075 0.000 1.058 14 R CA 2.417 58.552 56.100 0.059 0.000 0.959 14 R CB -0.486 29.855 30.300 0.068 0.000 0.886 14 R HN 0.736 nan 8.270 nan 0.000 0.476 15 H N -1.774 117.282 119.070 -0.023 0.000 2.681 15 H HA 0.188 4.745 4.556 0.001 0.000 0.268 15 H C 1.256 176.564 175.328 -0.033 0.000 0.967 15 H CA 0.274 56.310 56.048 -0.020 0.000 1.233 15 H CB 0.362 30.121 29.762 -0.006 0.000 1.445 15 H HN 0.118 nan 8.280 nan 0.000 0.494 16 N N 0.737 119.545 118.700 0.181 0.000 2.422 16 N HA -0.040 4.701 4.740 0.001 0.000 0.181 16 N C 1.652 177.121 175.510 -0.069 0.000 1.080 16 N CA 0.279 53.373 53.050 0.073 0.000 0.893 16 N CB 0.588 39.106 38.487 0.051 0.000 0.973 16 N HN 0.416 nan 8.380 nan 0.000 0.456 17 L N 0.597 121.774 121.223 -0.077 0.000 2.034 17 L HA -0.140 4.201 4.340 0.001 0.000 0.203 17 L C 2.460 179.261 176.870 -0.115 0.000 1.074 17 L CA 1.196 55.972 54.840 -0.106 0.000 0.748 17 L CB -0.111 41.895 42.059 -0.087 0.000 0.905 17 L HN -0.001 nan 8.230 nan 0.000 0.439 18 Q N 0.390 120.121 119.800 -0.114 0.000 1.998 18 Q HA -0.312 4.029 4.340 0.001 0.000 0.209 18 Q C 2.178 178.077 176.000 -0.169 0.000 1.002 18 Q CA 2.228 57.950 55.803 -0.135 0.000 0.858 18 Q CB -0.395 28.263 28.738 -0.133 0.000 0.932 18 Q HN 0.160 nan 8.270 nan 0.000 0.416 19 R N -0.123 120.223 120.500 -0.257 0.000 2.185 19 R HA -0.104 4.237 4.340 0.001 0.000 0.247 19 R C 1.956 178.183 176.300 -0.122 0.000 1.159 19 R CA 1.536 57.502 56.100 -0.223 0.000 0.988 19 R CB -0.704 29.406 30.300 -0.316 0.000 0.871 19 R HN 0.476 nan 8.270 nan 0.000 0.458 20 L N -0.569 120.582 121.223 -0.119 0.000 2.270 20 L HA 0.078 4.418 4.340 0.001 0.000 0.210 20 L C 2.280 179.075 176.870 -0.124 0.000 1.104 20 L CA 0.768 55.539 54.840 -0.113 0.000 0.804 20 L CB -0.194 41.789 42.059 -0.127 0.000 0.937 20 L HN 0.120 nan 8.230 nan 0.000 0.450 21 R N 0.068 120.495 120.500 -0.121 0.000 2.148 21 R HA -0.105 4.235 4.340 0.001 0.000 0.223 21 R C 1.782 178.027 176.300 -0.092 0.000 1.088 21 R CA 0.895 56.926 56.100 -0.116 0.000 0.985 21 R CB -0.119 30.116 30.300 -0.109 0.000 0.880 21 R HN 0.461 nan 8.270 nan 0.000 0.451 22 E N 0.625 120.775 120.200 -0.083 0.000 2.216 22 E HA -0.054 4.296 4.350 0.001 0.000 0.192 22 E C 1.827 178.408 176.600 -0.031 0.000 0.988 22 E CA 0.643 57.009 56.400 -0.057 0.000 0.834 22 E CB 0.147 29.810 29.700 -0.061 0.000 0.772 22 E HN 0.285 nan 8.360 nan 0.000 0.479 23 L N -0.151 121.049 121.223 -0.037 0.000 2.270 23 L HA 0.103 4.444 4.340 0.001 0.000 0.210 23 L C 1.232 178.110 176.870 0.013 0.000 1.104 23 L CA 0.274 55.116 54.840 0.003 0.000 0.804 23 L CB 0.232 42.291 42.059 -0.001 0.000 0.937 23 L HN -0.031 nan 8.230 nan 0.000 0.450 24 A N -0.082 122.670 122.820 -0.113 0.000 3.248 24 A HA 0.362 4.683 4.320 0.001 0.000 0.315 24 A C -1.645 175.882 177.584 -0.096 0.000 0.974 24 A CA -0.903 51.004 52.037 -0.217 0.000 0.939 24 A CB -0.176 18.492 19.000 -0.553 0.000 1.061 24 A HN -0.037 nan 8.150 nan 0.000 0.481 25 P HA -0.141 nan 4.420 nan 0.000 0.221 25 P C 0.890 178.169 177.300 -0.034 0.000 1.145 25 P CA 1.750 64.831 63.100 -0.032 0.000 0.795 25 P CB 0.308 32.002 31.700 -0.010 0.000 0.775 26 A N -1.148 121.668 122.820 -0.008 0.000 2.500 26 A HA 0.381 4.702 4.320 0.001 0.000 0.267 26 A C 0.518 178.080 177.584 -0.037 0.000 1.290 26 A CA -0.058 51.972 52.037 -0.011 0.000 0.928 26 A CB 0.039 19.056 19.000 0.029 0.000 1.066 26 A HN 0.082 nan 8.150 nan 0.000 0.516 27 S N 0.178 115.824 115.700 -0.090 0.000 2.526 27 S HA 0.441 4.911 4.470 0.001 0.000 0.293 27 S C -0.415 174.009 174.600 -0.293 0.000 1.092 27 S CA -0.732 57.378 58.200 -0.150 0.000 0.980 27 S CB 1.686 64.835 63.200 -0.084 0.000 1.048 27 S HN 0.429 nan 8.310 nan 0.000 0.483 28 K N 1.098 121.160 120.400 -0.565 0.000 2.202 28 K HA 0.375 4.695 4.320 0.001 0.000 0.264 28 K C -0.623 175.704 176.600 -0.455 0.000 1.010 28 K CA -0.398 55.413 56.287 -0.794 0.000 0.940 28 K CB 0.392 31.764 32.500 -1.879 0.000 0.983 28 K HN 0.366 nan 8.250 nan 0.000 0.475 29 M N 2.124 121.555 119.600 -0.281 0.000 2.180 29 M HA 0.175 4.656 4.480 0.001 0.000 0.350 29 M C -1.320 175.028 176.300 0.079 0.000 1.125 29 M CA -0.465 54.788 55.300 -0.078 0.000 1.031 29 M CB 1.625 34.143 32.600 -0.137 0.000 1.623 29 M HN 0.197 nan 8.290 nan 0.000 0.451 30 V N 4.840 124.825 119.914 0.118 0.000 2.277 30 V HA 0.541 4.662 4.120 0.001 0.000 0.269 30 V C 0.139 176.210 176.094 -0.039 0.000 1.036 30 V CA -1.067 61.265 62.300 0.053 0.000 0.821 30 V CB 0.453 32.288 31.823 0.020 0.000 1.052 30 V HN 0.937 nan 8.190 nan 0.000 0.462 31 A N 5.222 127.975 122.820 -0.111 0.000 2.476 31 A HA 0.443 4.764 4.320 0.001 0.000 0.275 31 A C 0.100 177.736 177.584 0.086 0.000 1.133 31 A CA -0.043 51.963 52.037 -0.051 0.000 0.797 31 A CB 0.010 18.979 19.000 -0.053 0.000 1.081 31 A HN 0.632 nan 8.150 nan 0.000 0.510 32 V N 4.658 124.599 119.914 0.044 0.000 2.405 32 V HA 0.198 4.318 4.120 0.001 0.000 0.264 32 V C 0.940 177.162 176.094 0.213 0.000 1.048 32 V CA 0.460 62.833 62.300 0.122 0.000 0.966 32 V CB 0.911 32.805 31.823 0.118 0.000 1.015 32 V HN 0.962 nan 8.190 nan 0.000 0.477 33 V N 2.487 122.561 119.914 0.267 0.000 2.988 33 V HA 0.312 4.433 4.120 0.001 0.000 0.356 33 V C 0.668 176.919 176.094 0.262 0.000 1.380 33 V CA -0.656 61.823 62.300 0.300 0.000 1.184 33 V CB -0.519 31.428 31.823 0.206 0.000 1.204 33 V HN 0.836 nan 8.190 nan 0.000 0.530 34 K N 0.959 121.528 120.400 0.281 0.000 2.230 34 K HA 0.635 4.955 4.320 0.001 0.000 0.253 34 K C 0.668 177.353 176.600 0.142 0.000 1.008 34 K CA 0.278 56.665 56.287 0.167 0.000 0.910 34 K CB 0.650 33.226 32.500 0.126 0.000 0.994 34 K HN 1.287 nan 8.250 nan 0.000 0.495 35 A N 1.587 124.439 122.820 0.053 0.000 2.667 35 A HA -0.232 4.089 4.320 0.001 0.000 0.298 35 A C 0.347 177.959 177.584 0.048 0.000 1.483 35 A CA 1.014 53.057 52.037 0.010 0.000 0.738 35 A CB -2.466 16.483 19.000 -0.085 0.000 1.067 35 A HN 1.087 nan 8.150 nan 0.000 0.451 36 N N -2.255 116.486 118.700 0.069 0.000 2.740 36 N HA 0.049 4.789 4.740 0.001 0.000 0.248 36 N C 0.502 176.094 175.510 0.137 0.000 1.062 36 N CA 2.410 55.510 53.050 0.084 0.000 0.704 36 N CB -1.558 36.966 38.487 0.061 0.000 0.968 36 N HN 2.411 nan 8.380 nan 0.000 0.547 37 A N -0.261 122.673 122.820 0.191 0.000 2.687 37 A HA -0.215 4.105 4.320 0.001 0.000 0.299 37 A C 0.685 178.385 177.584 0.193 0.000 1.497 37 A CA 1.370 53.568 52.037 0.268 0.000 0.751 37 A CB -2.376 16.782 19.000 0.263 0.000 1.048 37 A HN 1.350 nan 8.150 nan 0.000 0.464 38 Y N -3.164 117.088 120.300 -0.080 0.000 3.929 38 Y HA -0.125 4.425 4.550 0.001 0.000 0.225 38 Y C 1.987 177.863 175.900 -0.040 0.000 1.200 38 Y CA 1.967 59.992 58.100 -0.125 0.000 1.791 38 Y CB -1.695 36.500 38.460 -0.442 0.000 1.561 38 Y HN 2.413 nan 8.280 nan 0.000 0.657 39 G N -1.728 107.124 108.800 0.086 0.000 2.176 39 G HA2 -0.385 3.576 3.960 0.001 0.000 0.253 39 G HA3 -0.385 3.576 3.960 0.001 0.000 0.253 39 G C 0.489 175.329 174.900 -0.099 0.000 0.979 39 G CA 0.541 45.628 45.100 -0.022 0.000 0.641 39 G HN 0.631 nan 8.290 nan 0.000 0.530 40 H N 0.083 119.143 119.070 -0.016 0.000 2.592 40 H HA 0.475 5.031 4.556 0.001 0.000 0.265 40 H C 1.507 176.935 175.328 0.165 0.000 0.955 40 H CA 1.215 57.294 56.048 0.052 0.000 1.175 40 H CB 0.820 30.626 29.762 0.073 0.000 1.433 40 H HN 1.471 nan 8.280 nan 0.000 0.537 41 G N 0.632 109.581 108.800 0.248 0.000 3.373 41 G HA2 -0.169 3.792 3.960 0.001 0.000 0.685 41 G HA3 -0.169 3.792 3.960 0.001 0.000 0.685 41 G C 0.337 175.339 174.900 0.169 0.000 1.166 41 G CA -0.100 45.137 45.100 0.228 0.000 1.063 41 G HN 0.254 nan 8.290 nan 0.000 0.481 42 L N 2.927 124.211 121.223 0.101 0.000 1.963 42 L HA -0.040 4.300 4.340 0.001 0.000 0.220 42 L C 2.658 179.510 176.870 -0.031 0.000 1.076 42 L CA 3.218 58.084 54.840 0.045 0.000 0.772 42 L CB -0.568 41.502 42.059 0.019 0.000 0.892 42 L HN 0.832 nan 8.230 nan 0.000 0.435 43 L N -0.631 120.566 121.223 -0.044 0.000 2.027 43 L HA -0.130 4.211 4.340 0.001 0.000 0.206 43 L C 2.479 179.279 176.870 -0.117 0.000 1.074 43 L CA 1.635 56.417 54.840 -0.097 0.000 0.745 43 L CB -0.872 41.144 42.059 -0.072 0.000 0.898 43 L HN 0.325 nan 8.230 nan 0.000 0.433 44 E N -0.841 119.288 120.200 -0.118 0.000 2.153 44 E HA -0.162 4.188 4.350 0.001 0.000 0.194 44 E C 2.092 178.648 176.600 -0.074 0.000 0.988 44 E CA 1.567 57.830 56.400 -0.229 0.000 0.811 44 E CB -0.480 28.817 29.700 -0.672 0.000 0.746 44 E HN 0.507 nan 8.360 nan 0.000 0.466 45 T N 0.812 115.399 114.554 0.055 0.000 2.857 45 T HA -0.016 4.335 4.350 0.001 0.000 0.266 45 T C 1.880 176.607 174.700 0.046 0.000 1.048 45 T CA 1.148 63.325 62.100 0.128 0.000 1.139 45 T CB -0.042 68.967 68.868 0.235 0.000 0.874 45 T HN 0.259 nan 8.240 nan 0.000 0.455 46 A N 1.950 124.693 122.820 -0.128 0.000 1.897 46 A HA -0.033 4.287 4.320 0.001 0.000 0.215 46 A C 2.282 179.822 177.584 -0.073 0.000 1.181 46 A CA 0.924 52.734 52.037 -0.379 0.000 0.620 46 A CB -0.380 18.107 19.000 -0.855 0.000 0.821 46 A HN 0.352 nan 8.150 nan 0.000 0.443 47 R N -0.406 120.047 120.500 -0.077 0.000 2.285 47 R HA -0.042 4.298 4.340 0.001 0.000 0.213 47 R C 0.746 177.059 176.300 0.022 0.000 1.068 47 R CA 1.337 57.423 56.100 -0.023 0.000 1.004 47 R CB -0.440 29.821 30.300 -0.066 0.000 0.873 47 R HN 0.427 nan 8.270 nan 0.000 0.467 48 T N 0.311 114.892 114.554 0.045 0.000 3.188 48 T HA 0.223 4.573 4.350 0.001 0.000 0.250 48 T C 0.707 175.460 174.700 0.089 0.000 1.077 48 T CA 0.405 62.543 62.100 0.064 0.000 0.967 48 T CB 0.248 69.166 68.868 0.083 0.000 1.006 48 T HN 0.095 nan 8.240 nan 0.000 0.552 49 L N 1.477 122.778 121.223 0.130 0.000 3.035 49 L HA 0.184 4.524 4.340 0.001 0.000 0.338 49 L C -2.008 174.965 176.870 0.172 0.000 1.292 49 L CA -0.657 54.275 54.840 0.154 0.000 0.764 49 L CB 1.235 43.438 42.059 0.240 0.000 1.187 49 L HN -0.076 nan 8.230 nan 0.000 0.574 50 P HA -0.123 nan 4.420 nan 0.000 0.247 50 P C 0.406 177.732 177.300 0.043 0.000 1.215 50 P CA 1.182 64.344 63.100 0.104 0.000 0.752 50 P CB 0.361 32.101 31.700 0.068 0.000 0.927 51 D N -1.108 119.294 120.400 0.003 0.000 2.469 51 D HA 0.200 4.841 4.640 0.001 0.000 0.240 51 D C 0.683 176.912 176.300 -0.118 0.000 1.087 51 D CA -0.074 53.898 54.000 -0.046 0.000 0.876 51 D CB 0.008 40.783 40.800 -0.041 0.000 1.160 51 D HN -0.029 nan 8.370 nan 0.000 0.497 52 A N 0.899 123.595 122.820 -0.206 0.000 2.609 52 A HA -0.092 4.229 4.320 0.001 0.000 0.232 52 A C 1.019 178.444 177.584 -0.265 0.000 1.041 52 A CA 0.617 52.445 52.037 -0.347 0.000 0.753 52 A CB 0.148 18.671 19.000 -0.795 0.000 0.966 52 A HN 0.204 nan 8.150 nan 0.000 0.510 53 D N 0.447 120.760 120.400 -0.144 0.000 2.317 53 D HA 0.300 4.941 4.640 0.001 0.000 0.211 53 D C 0.673 177.034 176.300 0.101 0.000 0.966 53 D CA 1.728 55.738 54.000 0.017 0.000 0.876 53 D CB 0.196 40.988 40.800 -0.013 0.000 0.927 53 D HN 0.818 nan 8.370 nan 0.000 0.519 54 A N -0.411 122.347 122.820 -0.104 0.000 2.544 54 A HA 0.551 4.871 4.320 0.001 0.000 0.291 54 A C -1.913 175.398 177.584 -0.454 0.000 1.055 54 A CA -0.737 51.192 52.037 -0.180 0.000 0.651 54 A CB 0.521 19.503 19.000 -0.030 0.000 1.296 54 A HN -0.016 nan 8.150 nan 0.000 0.431 55 F N 0.094 120.041 119.950 -0.004 0.000 2.520 55 F HA 0.621 5.148 4.527 0.001 0.000 0.322 55 F C 0.899 176.667 175.800 -0.054 0.000 1.103 55 F CA -0.157 57.835 58.000 -0.014 0.000 0.926 55 F CB 2.745 41.745 39.000 -0.001 0.000 1.154 55 F HN 0.832 nan 8.300 nan 0.000 0.453 56 G N 1.845 110.730 108.800 0.141 0.000 2.379 56 G HA2 0.616 4.576 3.960 0.001 0.000 0.327 56 G HA3 0.616 4.576 3.960 0.001 0.000 0.327 56 G C -1.010 173.926 174.900 0.060 0.000 1.145 56 G CA -0.676 44.447 45.100 0.038 0.000 0.905 56 G HN 0.682 nan 8.290 nan 0.000 0.466 57 V N -0.511 119.402 119.914 -0.001 0.000 3.164 57 V HA 0.912 5.032 4.120 0.001 0.000 0.313 57 V C 0.862 176.948 176.094 -0.013 0.000 1.188 57 V CA -0.116 62.182 62.300 -0.004 0.000 1.058 57 V CB 1.313 33.103 31.823 -0.055 0.000 1.110 57 V HN 0.973 nan 8.190 nan 0.000 0.453 58 A N 0.357 123.177 122.820 0.000 0.000 1.909 58 A HA 0.531 4.852 4.320 0.001 0.000 0.209 58 A C 1.366 178.956 177.584 0.010 0.000 1.247 58 A CA 0.396 52.447 52.037 0.024 0.000 0.660 58 A CB -0.108 18.920 19.000 0.046 0.000 0.910 58 A HN 0.829 nan 8.150 nan 0.000 0.465 59 R N -1.516 118.967 120.500 -0.027 0.000 2.902 59 R HA 0.576 4.917 4.340 0.001 0.000 0.258 59 R C 0.809 177.005 176.300 -0.172 0.000 1.071 59 R CA -0.569 55.479 56.100 -0.087 0.000 1.024 59 R CB 1.125 31.439 30.300 0.023 0.000 1.184 59 R HN 0.254 nan 8.270 nan 0.000 0.492 60 L N 1.154 122.237 121.223 -0.234 0.000 2.068 60 L HA -0.084 4.257 4.340 0.001 0.000 0.204 60 L C 0.907 177.694 176.870 -0.137 0.000 1.076 60 L CA 1.485 56.192 54.840 -0.222 0.000 0.753 60 L CB -0.141 41.814 42.059 -0.172 0.000 0.910 60 L HN 0.713 nan 8.230 nan 0.000 0.439 61 E N 0.135 120.293 120.200 -0.069 0.000 2.354 61 E HA -0.307 4.043 4.350 0.001 0.000 0.214 61 E C 1.782 178.361 176.600 -0.036 0.000 1.072 61 E CA 1.846 58.231 56.400 -0.024 0.000 0.855 61 E CB -0.087 29.616 29.700 0.006 0.000 0.742 61 E HN 0.584 nan 8.360 nan 0.000 0.475 62 E N -1.286 118.869 120.200 -0.076 0.000 2.290 62 E HA 0.188 4.538 4.350 0.001 0.000 0.199 62 E C 2.040 178.580 176.600 -0.099 0.000 0.912 62 E CA 0.513 56.875 56.400 -0.063 0.000 0.924 62 E CB 0.085 29.752 29.700 -0.055 0.000 0.901 62 E HN 0.252 nan 8.360 nan 0.000 0.487 63 A N 1.661 124.359 122.820 -0.203 0.000 1.902 63 A HA -0.124 4.196 4.320 0.001 0.000 0.217 63 A C 2.195 179.715 177.584 -0.106 0.000 1.181 63 A CA 0.989 52.826 52.037 -0.333 0.000 0.623 63 A CB -0.689 17.760 19.000 -0.918 0.000 0.818 63 A HN 0.116 nan 8.150 nan 0.000 0.443 64 L N -1.153 120.054 121.223 -0.027 0.000 2.191 64 L HA -0.151 4.189 4.340 0.001 0.000 0.212 64 L C 2.700 179.617 176.870 0.078 0.000 1.103 64 L CA 1.147 56.070 54.840 0.139 0.000 0.769 64 L CB -0.343 41.779 42.059 0.106 0.000 0.908 64 L HN 0.342 nan 8.230 nan 0.000 0.438 65 R N -0.619 119.895 120.500 0.023 0.000 2.236 65 R HA -0.020 4.321 4.340 0.001 0.000 0.208 65 R C 2.053 178.353 176.300 0.000 0.000 1.036 65 R CA 0.534 56.641 56.100 0.011 0.000 1.001 65 R CB -0.035 30.263 30.300 -0.003 0.000 0.896 65 R HN 0.331 nan 8.270 nan 0.000 0.464 66 L N 0.280 121.502 121.223 -0.002 0.000 1.960 66 L HA -0.151 4.190 4.340 0.001 0.000 0.209 66 L C 2.270 179.155 176.870 0.025 0.000 1.090 66 L CA 1.012 55.837 54.840 -0.025 0.000 0.759 66 L CB -0.457 41.578 42.059 -0.039 0.000 0.892 66 L HN 0.089 nan 8.230 nan 0.000 0.436 67 R N 0.298 120.858 120.500 0.100 0.000 2.265 67 R HA -0.308 4.033 4.340 0.001 0.000 0.256 67 R C 2.040 178.373 176.300 0.056 0.000 1.120 67 R CA 2.038 58.200 56.100 0.102 0.000 0.956 67 R CB -1.677 28.721 30.300 0.164 0.000 0.925 67 R HN 0.533 nan 8.270 nan 0.000 0.448 68 A N 0.232 123.081 122.820 0.049 0.000 1.972 68 A HA -0.017 4.304 4.320 0.001 0.000 0.219 68 A C 2.343 179.934 177.584 0.013 0.000 1.169 68 A CA 1.736 53.791 52.037 0.029 0.000 0.635 68 A CB -0.699 18.317 19.000 0.026 0.000 0.810 68 A HN 0.485 nan 8.150 nan 0.000 0.446 69 G N -2.121 106.680 108.800 0.002 0.000 2.920 69 G HA2 0.369 4.329 3.960 0.001 0.000 0.208 69 G HA3 0.369 4.329 3.960 0.001 0.000 0.208 69 G C 1.010 175.903 174.900 -0.012 0.000 1.159 69 G CA 0.556 45.648 45.100 -0.013 0.000 0.784 69 G HN 1.655 nan 8.290 nan 0.000 0.535 70 G N -0.747 108.055 108.800 0.002 0.000 2.143 70 G HA2 -0.198 3.762 3.960 0.001 0.000 0.175 70 G HA3 -0.198 3.762 3.960 0.001 0.000 0.175 70 G C -0.051 174.858 174.900 0.016 0.000 1.004 70 G CA -0.207 44.898 45.100 0.008 0.000 0.671 70 G HN 0.338 nan 8.290 nan 0.000 0.512 71 I N 0.454 121.035 120.570 0.019 0.000 2.392 71 I HA 0.651 4.821 4.170 0.001 0.000 0.295 71 I C 1.270 177.438 176.117 0.085 0.000 0.985 71 I CA 0.200 61.520 61.300 0.035 0.000 1.221 71 I CB 2.139 40.114 38.000 -0.041 0.000 1.366 71 I HN 0.007 nan 8.210 nan 0.000 0.467 72 T N 4.272 118.895 114.554 0.114 0.000 3.016 72 T HA 0.212 4.563 4.350 0.001 0.000 0.271 72 T C 0.707 175.475 174.700 0.115 0.000 0.968 72 T CA -0.105 62.048 62.100 0.089 0.000 0.891 72 T CB 0.064 68.968 68.868 0.060 0.000 1.149 72 T HN 0.373 nan 8.240 nan 0.000 0.524 73 K N 1.669 122.182 120.400 0.188 0.000 2.118 73 K HA 0.365 4.686 4.320 0.001 0.000 0.240 73 K C -2.706 173.996 176.600 0.171 0.000 1.035 73 K CA -1.784 54.615 56.287 0.187 0.000 0.899 73 K CB 0.445 33.097 32.500 0.253 0.000 1.085 73 K HN -0.032 nan 8.250 nan 0.000 0.498 74 P HA 0.110 nan 4.420 nan 0.000 0.279 74 P C -1.470 175.833 177.300 0.004 0.000 1.239 74 P CA -0.372 62.706 63.100 -0.037 0.000 0.789 74 P CB 1.051 32.614 31.700 -0.229 0.000 0.933 75 V N 4.383 124.334 119.914 0.061 0.000 2.448 75 V HA 0.301 4.422 4.120 0.001 0.000 0.295 75 V C -0.234 175.838 176.094 -0.036 0.000 1.025 75 V CA -0.722 61.622 62.300 0.073 0.000 0.859 75 V CB 1.704 33.586 31.823 0.098 0.000 0.988 75 V HN 0.349 nan 8.190 nan 0.000 0.431 76 L N 6.339 127.513 121.223 -0.081 0.000 2.257 76 L HA 0.507 4.848 4.340 0.001 0.000 0.290 76 L C -0.317 176.502 176.870 -0.086 0.000 1.044 76 L CA 0.111 54.897 54.840 -0.091 0.000 0.810 76 L CB 0.888 42.812 42.059 -0.225 0.000 1.193 76 L HN 0.555 nan 8.230 nan 0.000 0.425 77 L N 7.098 128.296 121.223 -0.041 0.000 2.385 77 L HA 0.125 4.465 4.340 0.001 0.000 0.285 77 L C 1.240 178.097 176.870 -0.021 0.000 1.125 77 L CA -0.164 54.641 54.840 -0.059 0.000 0.890 77 L CB 0.357 42.397 42.059 -0.032 0.000 1.251 77 L HN 0.795 nan 8.230 nan 0.000 0.445 78 L N 1.950 123.144 121.223 -0.049 0.000 2.187 78 L HA -0.175 4.166 4.340 0.001 0.000 0.213 78 L C 1.654 178.539 176.870 0.025 0.000 1.100 78 L CA 1.474 56.283 54.840 -0.051 0.000 0.765 78 L CB -0.153 41.857 42.059 -0.082 0.000 0.904 78 L HN 0.672 nan 8.230 nan 0.000 0.437 79 E N -1.052 119.197 120.200 0.083 0.000 2.511 79 E HA 0.263 4.613 4.350 0.001 0.000 0.209 79 E C 0.935 177.700 176.600 0.275 0.000 0.986 79 E CA 0.335 56.867 56.400 0.220 0.000 0.974 79 E CB 0.783 30.657 29.700 0.292 0.000 1.030 79 E HN 0.411 nan 8.360 nan 0.000 0.490 80 G N 1.798 110.662 108.800 0.107 0.000 2.587 80 G HA2 -0.245 3.716 3.960 0.001 0.000 0.212 80 G HA3 -0.245 3.716 3.960 0.001 0.000 0.212 80 G C -0.486 174.371 174.900 -0.071 0.000 1.327 80 G CA -0.378 44.745 45.100 0.038 0.000 0.898 80 G HN 0.233 nan 8.290 nan 0.000 0.551 81 F N -1.941 117.935 119.950 -0.124 0.000 2.458 81 F HA 0.839 5.367 4.527 0.001 0.000 0.330 81 F C 0.566 176.400 175.800 0.057 0.000 1.082 81 F CA -1.384 56.501 58.000 -0.191 0.000 0.995 81 F CB 1.050 40.003 39.000 -0.077 0.000 1.170 81 F HN 0.211 nan 8.300 nan 0.000 0.478 82 F N -0.174 119.854 119.950 0.130 0.000 2.704 82 F HA 0.281 4.809 4.527 0.001 0.000 0.304 82 F C 0.170 176.015 175.800 0.074 0.000 1.094 82 F CA -0.315 57.710 58.000 0.041 0.000 1.275 82 F CB 0.006 39.038 39.000 0.054 0.000 1.073 82 F HN 0.551 nan 8.300 nan 0.000 0.586 83 D N -0.873 119.727 120.400 0.333 0.000 2.927 83 D HA 0.388 5.028 4.640 0.001 0.000 0.219 83 D C 0.590 177.078 176.300 0.315 0.000 1.248 83 D CA 0.023 54.175 54.000 0.253 0.000 0.861 83 D CB 2.469 43.380 40.800 0.185 0.000 1.677 83 D HN -0.027 nan 8.370 nan 0.000 0.511 84 A N 3.655 126.628 122.820 0.256 0.000 2.019 84 A HA -0.156 4.164 4.320 0.001 0.000 0.219 84 A C 1.734 179.364 177.584 0.077 0.000 1.164 84 A CA 1.029 53.196 52.037 0.216 0.000 0.644 84 A CB -0.209 18.883 19.000 0.152 0.000 0.805 84 A HN 0.632 nan 8.150 nan 0.000 0.449 85 R N 0.487 121.029 120.500 0.069 0.000 2.328 85 R HA -0.040 4.301 4.340 0.001 0.000 0.207 85 R C -0.087 176.211 176.300 -0.004 0.000 1.056 85 R CA 1.103 57.218 56.100 0.024 0.000 1.016 85 R CB -0.244 30.075 30.300 0.032 0.000 0.872 85 R HN 0.573 nan 8.270 nan 0.000 0.471 86 D N 0.635 121.034 120.400 -0.002 0.000 2.358 86 D HA 0.020 4.660 4.640 0.001 0.000 0.224 86 D C 1.422 177.642 176.300 -0.134 0.000 1.123 86 D CA 0.139 54.121 54.000 -0.031 0.000 0.833 86 D CB 0.376 41.188 40.800 0.020 0.000 0.946 86 D HN 0.222 nan 8.370 nan 0.000 0.505 87 L N 0.623 121.720 121.223 -0.211 0.000 2.307 87 L HA 0.019 4.359 4.340 0.001 0.000 0.211 87 L C -0.644 176.104 176.870 -0.203 0.000 1.099 87 L CA 0.663 55.306 54.840 -0.330 0.000 0.816 87 L CB -0.638 41.203 42.059 -0.364 0.000 0.952 87 L HN -0.077 nan 8.230 nan 0.000 0.455 88 P HA -0.064 nan 4.420 nan 0.000 0.220 88 P C 1.524 178.752 177.300 -0.120 0.000 1.152 88 P CA 1.193 64.223 63.100 -0.117 0.000 0.812 88 P CB 0.063 31.714 31.700 -0.082 0.000 0.792 89 T N -0.332 114.166 114.554 -0.094 0.000 2.857 89 T HA -0.011 4.339 4.350 0.001 0.000 0.266 89 T C 1.749 176.375 174.700 -0.123 0.000 1.048 89 T CA 0.764 62.816 62.100 -0.080 0.000 1.139 89 T CB -0.649 68.214 68.868 -0.009 0.000 0.874 89 T HN 0.015 nan 8.240 nan 0.000 0.455 90 I N 1.731 122.255 120.570 -0.076 0.000 2.127 90 I HA -0.209 3.962 4.170 0.001 0.000 0.241 90 I C 2.872 178.874 176.117 -0.192 0.000 1.075 90 I CA 1.753 63.035 61.300 -0.030 0.000 1.334 90 I CB -0.787 37.197 38.000 -0.027 0.000 1.040 90 I HN 0.361 nan 8.210 nan 0.000 0.405 91 S N 1.358 116.929 115.700 -0.216 0.000 2.368 91 S HA -0.111 4.359 4.470 0.001 0.000 0.224 91 S C 2.330 176.657 174.600 -0.454 0.000 1.029 91 S CA 1.009 59.043 58.200 -0.277 0.000 0.988 91 S CB -0.366 62.708 63.200 -0.210 0.000 0.838 91 S HN 0.393 nan 8.310 nan 0.000 0.462 92 A N 1.634 124.235 122.820 -0.366 0.000 1.903 92 A HA -0.160 4.161 4.320 0.001 0.000 0.219 92 A C 2.316 179.610 177.584 -0.484 0.000 1.191 92 A CA 1.839 53.651 52.037 -0.377 0.000 0.638 92 A CB -0.782 18.090 19.000 -0.214 0.000 0.823 92 A HN 0.680 nan 8.150 nan 0.000 0.451 93 Q N -1.621 117.867 119.800 -0.521 0.000 2.403 93 Q HA 0.052 4.393 4.340 0.001 0.000 0.203 93 Q C -0.664 175.023 176.000 -0.522 0.000 0.932 93 Q CA 0.518 55.972 55.803 -0.582 0.000 0.945 93 Q CB 0.010 28.058 28.738 -1.149 0.000 1.045 93 Q HN 0.899 nan 8.270 nan 0.000 0.511 94 H N -1.102 117.742 119.070 -0.377 0.000 2.819 94 H HA -0.149 4.408 4.556 0.001 0.000 0.323 94 H C -0.947 174.390 175.328 0.014 0.000 1.243 94 H CA 0.325 56.299 56.048 -0.123 0.000 1.163 94 H CB -2.599 27.139 29.762 -0.041 0.000 1.493 94 H HN 0.203 nan 8.280 nan 0.000 0.434 95 F N 0.202 120.244 119.950 0.153 0.000 2.379 95 F HA 0.353 4.881 4.527 0.001 0.000 0.332 95 F C 1.483 177.473 175.800 0.317 0.000 1.096 95 F CA -0.744 57.354 58.000 0.163 0.000 1.105 95 F CB 0.910 39.951 39.000 0.068 0.000 1.189 95 F HN 0.263 nan 8.300 nan 0.000 0.515 96 H N 0.104 119.345 119.070 0.284 0.000 2.525 96 H HA 0.436 4.992 4.556 0.001 0.000 0.340 96 H C -0.596 174.861 175.328 0.216 0.000 1.168 96 H CA -0.956 55.233 56.048 0.235 0.000 1.247 96 H CB 2.260 32.190 29.762 0.280 0.000 1.568 96 H HN 0.422 nan 8.280 nan 0.000 0.536 97 T N 0.636 115.422 114.554 0.387 0.000 2.952 97 T HA 0.498 4.848 4.350 0.001 0.000 0.305 97 T C -0.943 173.949 174.700 0.321 0.000 1.064 97 T CA -0.567 61.711 62.100 0.298 0.000 1.008 97 T CB 1.046 70.094 68.868 0.300 0.000 1.078 97 T HN 0.740 nan 8.240 nan 0.000 0.459 98 A N 2.781 125.746 122.820 0.243 0.000 2.286 98 A HA 0.789 5.109 4.320 0.001 0.000 0.286 98 A C -0.662 177.029 177.584 0.179 0.000 1.097 98 A CA -0.428 51.751 52.037 0.236 0.000 0.821 98 A CB 0.700 19.803 19.000 0.172 0.000 1.076 98 A HN 0.736 nan 8.150 nan 0.000 0.490 99 V N 2.219 122.239 119.914 0.177 0.000 2.488 99 V HA 0.328 4.448 4.120 0.001 0.000 0.293 99 V C -0.126 176.038 176.094 0.117 0.000 1.027 99 V CA -0.151 62.217 62.300 0.113 0.000 0.862 99 V CB 1.048 33.027 31.823 0.260 0.000 1.008 99 V HN 1.162 nan 8.190 nan 0.000 0.428 100 H N 2.037 121.140 119.070 0.055 0.000 3.046 100 H HA 0.368 4.925 4.556 0.001 0.000 0.262 100 H C 0.355 175.621 175.328 -0.102 0.000 1.044 100 H CA 0.003 55.995 56.048 -0.094 0.000 1.209 100 H CB 0.252 29.971 29.762 -0.072 0.000 1.507 100 H HN 0.610 nan 8.280 nan 0.000 0.507 101 N N -0.001 118.740 118.700 0.068 0.000 2.701 101 N HA 0.151 4.891 4.740 0.001 0.000 0.290 101 N C -0.310 175.419 175.510 0.365 0.000 1.338 101 N CA -0.966 52.210 53.050 0.211 0.000 0.799 101 N CB 1.286 39.867 38.487 0.158 0.000 1.491 101 N HN 0.210 nan 8.380 nan 0.000 0.540 102 E N -1.220 119.142 120.200 0.271 0.000 2.434 102 E HA 0.245 4.596 4.350 0.001 0.000 0.243 102 E C -0.622 176.017 176.600 0.064 0.000 1.250 102 E CA 0.086 56.592 56.400 0.175 0.000 1.568 102 E CB -0.226 29.575 29.700 0.169 0.000 1.435 102 E HN 0.675 nan 8.360 nan 0.000 0.432 103 E N -0.397 119.825 120.200 0.036 0.000 2.652 103 E HA 0.100 4.451 4.350 0.001 0.000 0.197 103 E C 1.256 177.856 176.600 -0.000 0.000 0.936 103 E CA 0.139 56.549 56.400 0.016 0.000 1.638 103 E CB 0.317 30.022 29.700 0.008 0.000 1.884 103 E HN 0.211 nan 8.360 nan 0.000 1.005 104 Q N 0.135 119.893 119.800 -0.071 0.000 2.297 104 Q HA 0.072 4.413 4.340 0.001 0.000 0.203 104 Q C 1.876 177.929 176.000 0.088 0.000 0.931 104 Q CA 0.462 56.172 55.803 -0.155 0.000 0.885 104 Q CB 0.369 28.802 28.738 -0.507 0.000 0.991 104 Q HN 0.119 nan 8.270 nan 0.000 0.498 105 L N 0.866 122.088 121.223 -0.002 0.000 2.005 105 L HA 0.005 4.346 4.340 0.001 0.000 0.207 105 L C 2.083 178.908 176.870 -0.076 0.000 1.072 105 L CA 2.101 56.869 54.840 -0.119 0.000 0.744 105 L CB -0.832 40.946 42.059 -0.469 0.000 0.895 105 L HN 0.092 nan 8.230 nan 0.000 0.433 106 A N -0.882 121.907 122.820 -0.052 0.000 2.186 106 A HA 0.005 4.325 4.320 0.001 0.000 0.219 106 A C 2.230 179.823 177.584 0.014 0.000 1.159 106 A CA 1.611 53.633 52.037 -0.025 0.000 0.680 106 A CB -0.888 18.108 19.000 -0.008 0.000 0.787 106 A HN 0.607 nan 8.150 nan 0.000 0.467 107 A N -1.605 121.255 122.820 0.066 0.000 2.014 107 A HA 0.358 4.678 4.320 0.001 0.000 0.210 107 A C 1.726 179.348 177.584 0.064 0.000 1.188 107 A CA 0.615 52.714 52.037 0.104 0.000 0.731 107 A CB -0.204 18.942 19.000 0.243 0.000 0.858 107 A HN 0.343 nan 8.150 nan 0.000 0.464 108 L N 0.472 121.736 121.223 0.068 0.000 2.217 108 L HA -0.006 4.334 4.340 0.001 0.000 0.211 108 L C 2.082 178.929 176.870 -0.038 0.000 1.107 108 L CA 1.441 56.281 54.840 -0.000 0.000 0.783 108 L CB -0.608 41.463 42.059 0.020 0.000 0.919 108 L HN 0.408 nan 8.230 nan 0.000 0.442 109 E N -0.460 119.715 120.200 -0.041 0.000 2.204 109 E HA -0.161 4.190 4.350 0.001 0.000 0.194 109 E C 1.407 177.982 176.600 -0.043 0.000 0.989 109 E CA 1.098 57.465 56.400 -0.056 0.000 0.824 109 E CB 0.292 29.956 29.700 -0.061 0.000 0.756 109 E HN 0.656 nan 8.360 nan 0.000 0.477 110 E N 0.126 120.308 120.200 -0.030 0.000 2.367 110 E HA 0.199 4.550 4.350 0.001 0.000 0.204 110 E C 0.739 177.323 176.600 -0.026 0.000 0.840 110 E CA -0.005 56.381 56.400 -0.024 0.000 1.051 110 E CB 0.202 29.895 29.700 -0.013 0.000 1.051 110 E HN -0.010 nan 8.360 nan 0.000 0.509 111 A N 1.855 124.659 122.820 -0.028 0.000 2.586 111 A HA 0.043 4.363 4.320 0.001 0.000 0.231 111 A C 0.333 177.889 177.584 -0.046 0.000 1.055 111 A CA 0.460 52.474 52.037 -0.039 0.000 0.756 111 A CB 0.277 19.242 19.000 -0.058 0.000 0.988 111 A HN 0.064 nan 8.150 nan 0.000 0.509 112 S N 1.704 117.376 115.700 -0.046 0.000 2.528 112 S HA 0.528 4.998 4.470 0.001 0.000 0.303 112 S C -0.248 174.318 174.600 -0.057 0.000 1.123 112 S CA -0.456 57.716 58.200 -0.047 0.000 1.138 112 S CB -0.588 62.590 63.200 -0.037 0.000 0.984 112 S HN 0.510 nan 8.310 nan 0.000 0.474 113 L N 2.803 123.985 121.223 -0.068 0.000 2.387 113 L HA 0.526 4.866 4.340 0.001 0.000 0.266 113 L C 0.753 177.580 176.870 -0.071 0.000 1.059 113 L CA -0.771 54.021 54.840 -0.080 0.000 0.801 113 L CB 0.837 42.836 42.059 -0.100 0.000 1.223 113 L HN 0.399 nan 8.230 nan 0.000 0.456 114 D N -0.231 120.123 120.400 -0.077 0.000 2.216 114 D HA 0.033 4.674 4.640 0.001 0.000 0.208 114 D C -0.032 176.229 176.300 -0.065 0.000 0.960 114 D CA 1.080 55.041 54.000 -0.064 0.000 0.861 114 D CB 0.488 41.249 40.800 -0.065 0.000 0.985 114 D HN 0.475 nan 8.370 nan 0.000 0.493 115 E N 0.306 120.454 120.200 -0.086 0.000 2.288 115 E HA 0.356 4.707 4.350 0.001 0.000 0.268 115 E C -2.430 174.114 176.600 -0.093 0.000 0.885 115 E CA -1.995 54.356 56.400 -0.082 0.000 0.767 115 E CB 2.737 32.379 29.700 -0.096 0.000 1.220 115 E HN -0.048 nan 8.360 nan 0.000 0.427 116 P HA 0.057 nan 4.420 nan 0.000 0.274 116 P C -0.399 176.844 177.300 -0.095 0.000 1.246 116 P CA -0.408 62.640 63.100 -0.087 0.000 0.795 116 P CB 0.814 32.467 31.700 -0.078 0.000 1.006 117 V N -2.000 117.854 119.914 -0.099 0.000 2.834 117 V HA 0.525 4.645 4.120 0.001 0.000 0.313 117 V C 0.125 176.145 176.094 -0.124 0.000 1.060 117 V CA -0.487 61.758 62.300 -0.093 0.000 0.989 117 V CB 0.932 32.712 31.823 -0.072 0.000 1.041 117 V HN 0.451 nan 8.190 nan 0.000 0.459 118 T N 3.086 117.530 114.554 -0.184 0.000 2.817 118 T HA 0.596 4.947 4.350 0.001 0.000 0.293 118 T C -0.262 174.341 174.700 -0.162 0.000 0.964 118 T CA -0.050 61.854 62.100 -0.326 0.000 1.085 118 T CB 1.046 69.422 68.868 -0.819 0.000 0.921 118 T HN 0.686 nan 8.240 nan 0.000 0.502 119 V N 3.509 123.319 119.914 -0.174 0.000 2.914 119 V HA 0.566 4.686 4.120 0.001 0.000 0.314 119 V C -1.308 174.698 176.094 -0.146 0.000 1.084 119 V CA -1.016 61.272 62.300 -0.019 0.000 0.963 119 V CB 2.202 34.029 31.823 0.007 0.000 1.025 119 V HN 0.899 nan 8.190 nan 0.000 0.432 120 W N 3.518 124.847 121.300 0.049 0.000 2.475 120 W HA 0.636 5.296 4.660 0.001 0.000 0.320 120 W C 0.225 176.813 176.519 0.115 0.000 1.022 120 W CA -0.404 56.982 57.345 0.069 0.000 1.240 120 W CB 1.531 31.016 29.460 0.043 0.000 1.328 120 W HN 0.380 nan 8.180 nan 0.000 0.439 124 D N 2.303 122.629 120.400 -0.123 0.000 2.336 124 D HA 0.465 5.105 4.640 0.001 0.000 0.249 124 D C 0.245 176.479 176.300 -0.110 0.000 1.213 124 D CA 0.365 54.299 54.000 -0.109 0.000 0.870 124 D CB 1.259 42.010 40.800 -0.082 0.000 1.076 124 D HN 0.643 nan 8.370 nan 0.000 0.483 125 T N 1.601 116.090 114.554 -0.108 0.000 3.044 125 T HA 0.398 4.749 4.350 0.001 0.000 0.260 125 T C 1.110 175.736 174.700 -0.123 0.000 1.019 125 T CA 0.059 62.125 62.100 -0.057 0.000 0.921 125 T CB 0.905 69.795 68.868 0.036 0.000 1.053 125 T HN 0.557 nan 8.240 nan 0.000 0.533 126 G N 0.853 109.477 108.800 -0.293 0.000 3.743 126 G HA2 -0.080 3.880 3.960 0.001 0.000 0.220 126 G HA3 -0.080 3.880 3.960 0.001 0.000 0.220 126 G C 0.804 175.389 174.900 -0.524 0.000 0.914 126 G CA 0.241 45.088 45.100 -0.421 0.000 0.851 126 G HN 0.293 nan 8.290 nan 0.000 0.573 127 M N 0.724 120.109 119.600 -0.358 0.000 2.319 127 M HA 0.220 4.700 4.480 0.001 0.000 0.265 127 M C 1.153 177.357 176.300 -0.161 0.000 1.068 127 M CA 1.466 56.643 55.300 -0.205 0.000 1.118 127 M CB -0.367 32.170 32.600 -0.105 0.000 1.395 127 M HN 0.293 nan 8.290 nan 0.000 0.435 128 H N -0.203 118.845 119.070 -0.038 0.000 2.713 128 H HA -0.204 4.352 4.556 0.001 0.000 0.311 128 H C 0.916 176.209 175.328 -0.059 0.000 1.175 128 H CA 1.238 57.257 56.048 -0.049 0.000 1.143 128 H CB -1.540 28.197 29.762 -0.041 0.000 1.434 128 H HN 0.583 nan 8.280 nan 0.000 0.418 129 R N -0.335 120.160 120.500 -0.008 0.000 2.055 129 R HA 0.354 4.694 4.340 0.001 0.000 0.190 129 R C 0.294 176.531 176.300 -0.105 0.000 1.443 129 R CA 0.121 56.195 56.100 -0.043 0.000 1.188 129 R CB 0.830 31.104 30.300 -0.043 0.000 1.068 129 R HN 0.145 nan 8.270 nan 0.000 0.475 130 L N -0.027 121.110 121.223 -0.143 0.000 2.323 130 L HA 0.598 4.938 4.340 0.001 0.000 0.265 130 L C -0.494 176.271 176.870 -0.175 0.000 1.012 130 L CA -0.416 54.263 54.840 -0.267 0.000 0.820 130 L CB 2.275 44.105 42.059 -0.381 0.000 1.334 130 L HN 0.721 nan 8.230 nan 0.000 0.427 131 G N 0.479 109.179 108.800 -0.165 0.000 2.484 131 G HA2 0.010 3.970 3.960 0.001 0.000 0.685 131 G HA3 0.010 3.970 3.960 0.001 0.000 0.685 131 G C -1.425 173.385 174.900 -0.150 0.000 1.294 131 G CA -1.056 43.983 45.100 -0.102 0.000 0.879 131 G HN 0.373 nan 8.290 nan 0.000 0.646 132 V N 1.966 121.725 119.914 -0.259 0.000 2.530 132 V HA 0.401 4.521 4.120 0.001 0.000 0.282 132 V C 1.338 177.295 176.094 -0.229 0.000 1.048 132 V CA -0.314 61.783 62.300 -0.339 0.000 0.997 132 V CB 1.103 32.538 31.823 -0.646 0.000 0.987 132 V HN 0.751 nan 8.190 nan 0.000 0.477 133 R N 4.930 125.345 120.500 -0.143 0.000 2.594 133 R HA 0.156 4.497 4.340 0.001 0.000 0.272 133 R C -1.534 174.696 176.300 -0.117 0.000 1.074 133 R CA -1.284 54.765 56.100 -0.085 0.000 1.105 133 R CB 0.149 30.434 30.300 -0.025 0.000 1.008 133 R HN 0.448 nan 8.270 nan 0.000 0.472 134 P HA -0.250 nan 4.420 nan 0.000 0.218 134 P C 0.592 177.863 177.300 -0.048 0.000 1.154 134 P CA 1.442 64.481 63.100 -0.101 0.000 0.872 134 P CB 0.238 31.916 31.700 -0.037 0.000 0.790 135 E N -1.724 118.466 120.200 -0.017 0.000 2.502 135 E HA -0.083 4.267 4.350 0.001 0.000 0.194 135 E C 1.410 178.022 176.600 0.021 0.000 1.062 135 E CA 0.574 56.980 56.400 0.010 0.000 0.867 135 E CB -0.193 29.513 29.700 0.011 0.000 0.888 135 E HN 0.151 nan 8.360 nan 0.000 0.510 136 Q N -2.103 117.699 119.800 0.004 0.000 2.140 136 Q HA 0.376 4.716 4.340 0.001 0.000 0.227 136 Q C 0.977 177.017 176.000 0.067 0.000 0.798 136 Q CA 0.447 56.273 55.803 0.038 0.000 0.987 136 Q CB 1.163 29.914 28.738 0.023 0.000 1.161 136 Q HN 0.234 nan 8.270 nan 0.000 0.480 137 A N -0.046 122.779 122.820 0.007 0.000 2.095 137 A HA 0.007 4.327 4.320 0.001 0.000 0.212 137 A C 1.689 179.451 177.584 0.296 0.000 1.162 137 A CA 0.795 52.822 52.037 -0.016 0.000 0.753 137 A CB 0.127 18.838 19.000 -0.480 0.000 0.840 137 A HN 0.184 nan 8.150 nan 0.000 0.468 138 E N 0.035 120.415 120.200 0.299 0.000 2.285 138 E HA 0.144 4.494 4.350 0.001 0.000 0.194 138 E C 1.705 178.519 176.600 0.357 0.000 0.997 138 E CA 1.081 57.708 56.400 0.378 0.000 0.845 138 E CB -0.121 29.718 29.700 0.231 0.000 0.782 138 E HN 0.479 nan 8.360 nan 0.000 0.491 139 A N -0.724 122.275 122.820 0.299 0.000 2.014 139 A HA 0.085 4.405 4.320 0.001 0.000 0.210 139 A C 1.850 179.610 177.584 0.293 0.000 1.188 139 A CA 0.190 52.380 52.037 0.255 0.000 0.731 139 A CB -0.541 18.564 19.000 0.175 0.000 0.858 139 A HN 0.364 nan 8.150 nan 0.000 0.464 140 F N -0.607 119.444 119.950 0.168 0.000 2.113 140 F HA -0.145 4.382 4.527 0.001 0.000 0.297 140 F C 2.105 178.006 175.800 0.168 0.000 1.103 140 F CA 1.910 59.991 58.000 0.135 0.000 1.248 140 F CB -0.484 38.578 39.000 0.104 0.000 0.999 140 F HN 0.389 nan 8.300 nan 0.000 0.475 141 Y N -0.122 120.452 120.300 0.457 0.000 2.128 141 Y HA -0.315 4.236 4.550 0.001 0.000 0.284 141 Y C 2.751 178.750 175.900 0.165 0.000 1.154 141 Y CA 2.419 60.732 58.100 0.354 0.000 1.149 141 Y CB -1.060 37.671 38.460 0.452 0.000 0.976 141 Y HN 0.266 nan 8.280 nan 0.000 0.505 142 H N 0.181 119.396 119.070 0.242 0.000 2.387 142 H HA -0.099 4.457 4.556 0.001 0.000 0.299 142 H C 2.215 177.502 175.328 -0.070 0.000 1.099 142 H CA 1.991 58.084 56.048 0.076 0.000 1.315 142 H CB -0.056 29.782 29.762 0.126 0.000 1.380 142 H HN 0.266 nan 8.280 nan 0.000 0.513 143 R N -0.304 120.140 120.500 -0.094 0.000 2.115 143 R HA -0.071 4.269 4.340 0.001 0.000 0.230 143 R C 2.290 178.424 176.300 -0.277 0.000 1.111 143 R CA 1.245 57.233 56.100 -0.186 0.000 0.976 143 R CB -0.144 30.047 30.300 -0.182 0.000 0.870 143 R HN 0.379 nan 8.270 nan 0.000 0.445 144 L N 0.309 121.345 121.223 -0.312 0.000 2.156 144 L HA -0.104 4.236 4.340 0.001 0.000 0.208 144 L C 2.527 179.194 176.870 -0.339 0.000 1.095 144 L CA 1.434 56.094 54.840 -0.301 0.000 0.770 144 L CB -0.535 41.365 42.059 -0.266 0.000 0.914 144 L HN 0.293 nan 8.230 nan 0.000 0.439 145 T N -3.667 110.616 114.554 -0.452 0.000 3.163 145 T HA -0.081 4.269 4.350 0.001 0.000 0.260 145 T C 1.407 175.917 174.700 -0.317 0.000 1.156 145 T CA 0.555 62.416 62.100 -0.399 0.000 1.072 145 T CB 0.069 68.681 68.868 -0.427 0.000 0.937 145 T HN 0.241 nan 8.240 nan 0.000 0.528 146 Q N -0.325 119.289 119.800 -0.310 0.000 2.149 146 Q HA 0.303 4.643 4.340 0.001 0.000 0.221 146 Q C -0.131 175.772 176.000 -0.162 0.000 0.807 146 Q CA -0.188 55.480 55.803 -0.226 0.000 1.000 146 Q CB 0.344 28.940 28.738 -0.236 0.000 1.157 146 Q HN 0.505 nan 8.270 nan 0.000 0.487 147 C N 2.198 121.397 119.300 -0.168 0.000 2.514 147 C HA 0.240 4.700 4.460 0.001 0.000 0.392 147 C C 1.623 176.547 174.990 -0.111 0.000 1.294 147 C CA -0.373 58.567 59.018 -0.129 0.000 1.957 147 C CB 0.399 28.061 27.740 -0.131 0.000 2.541 147 C HN 0.230 nan 8.230 nan 0.000 0.569 148 K N 2.275 122.622 120.400 -0.089 0.000 2.444 148 K HA 0.034 4.354 4.320 0.001 0.000 0.193 148 K C 0.539 177.092 176.600 -0.079 0.000 1.024 148 K CA 0.387 56.626 56.287 -0.079 0.000 1.077 148 K CB 0.120 32.581 32.500 -0.064 0.000 0.833 148 K HN 0.561 nan 8.250 nan 0.000 0.517 149 N N 0.369 119.018 118.700 -0.086 0.000 2.184 149 N HA 0.046 4.786 4.740 0.001 0.000 0.206 149 N C -0.497 174.958 175.510 -0.092 0.000 1.151 149 N CA 0.105 53.105 53.050 -0.085 0.000 0.878 149 N CB 1.067 39.506 38.487 -0.081 0.000 1.014 149 N HN -0.160 nan 8.380 nan 0.000 0.512 150 V N 1.017 120.871 119.914 -0.100 0.000 2.513 150 V HA 0.376 4.496 4.120 0.001 0.000 0.299 150 V C 0.499 176.520 176.094 -0.120 0.000 1.035 150 V CA -1.007 61.227 62.300 -0.110 0.000 0.889 150 V CB 2.498 34.248 31.823 -0.122 0.000 0.988 150 V HN -0.045 nan 8.190 nan 0.000 0.440 151 R N 3.088 123.510 120.500 -0.130 0.000 2.316 151 R HA 0.220 4.560 4.340 0.001 0.000 0.314 151 R C -0.273 175.937 176.300 -0.149 0.000 1.069 151 R CA -0.445 55.577 56.100 -0.131 0.000 0.959 151 R CB 0.447 30.663 30.300 -0.141 0.000 0.987 151 R HN 0.625 nan 8.270 nan 0.000 0.446 152 Q N 4.720 124.445 119.800 -0.126 0.000 2.314 152 Q HA 0.267 4.608 4.340 0.001 0.000 0.258 152 Q C -1.839 174.095 176.000 -0.110 0.000 0.954 152 Q CA -1.502 54.227 55.803 -0.124 0.000 0.890 152 Q CB 1.046 29.723 28.738 -0.102 0.000 1.210 152 Q HN 0.582 nan 8.270 nan 0.000 0.410 153 P HA 0.341 nan 4.420 nan 0.000 0.286 153 P C -0.723 176.471 177.300 -0.177 0.000 1.292 153 P CA -0.710 62.317 63.100 -0.122 0.000 0.842 153 P CB 0.954 32.607 31.700 -0.078 0.000 1.207 154 V N 2.397 122.207 119.914 -0.173 0.000 2.488 154 V HA 0.113 4.234 4.120 0.001 0.000 0.277 154 V C 0.749 176.759 176.094 -0.139 0.000 1.046 154 V CA -0.335 61.850 62.300 -0.191 0.000 0.986 154 V CB -0.215 31.435 31.823 -0.287 0.000 0.989 154 V HN 0.493 nan 8.190 nan 0.000 0.475 155 N N 4.557 123.054 118.700 -0.339 0.000 2.495 155 N HA 0.576 5.316 4.740 0.001 0.000 0.280 155 N C -0.636 174.843 175.510 -0.052 0.000 1.168 155 N CA -0.387 52.380 53.050 -0.472 0.000 0.978 155 N CB 2.124 39.669 38.487 -1.569 0.000 1.191 155 N HN 0.473 nan 8.380 nan 0.000 0.497 156 I N 0.748 121.409 120.570 0.152 0.000 2.418 156 I HA 0.318 4.488 4.170 0.001 0.000 0.287 156 I C -0.302 176.171 176.117 0.593 0.000 1.008 156 I CA -0.829 60.685 61.300 0.355 0.000 1.104 156 I CB 2.004 40.114 38.000 0.182 0.000 1.264 156 I HN 0.021 nan 8.210 nan 0.000 0.438 157 V N 5.103 125.343 119.914 0.543 0.000 2.864 157 V HA 0.809 4.929 4.120 0.001 0.000 0.314 157 V C -0.617 175.638 176.094 0.267 0.000 1.073 157 V CA 0.025 62.562 62.300 0.394 0.000 0.956 157 V CB 2.364 34.310 31.823 0.205 0.000 1.023 157 V HN 0.836 nan 8.190 nan 0.000 0.435 158 S N 2.591 118.331 115.700 0.067 0.000 2.643 158 S HA 0.677 5.147 4.470 0.001 0.000 0.270 158 S C -2.043 172.458 174.600 -0.165 0.000 1.166 158 S CA -0.460 57.713 58.200 -0.044 0.000 0.815 158 S CB 1.641 64.819 63.200 -0.036 0.000 1.139 158 S HN 1.093 nan 8.310 nan 0.000 0.472 159 H N 0.201 119.088 119.070 -0.306 0.000 2.894 159 H HA 0.577 5.134 4.556 0.001 0.000 0.367 159 H C -1.499 173.663 175.328 -0.277 0.000 1.144 159 H CA -0.579 55.275 56.048 -0.324 0.000 1.180 159 H CB 0.814 30.479 29.762 -0.162 0.000 1.758 159 H HN 0.502 nan 8.280 nan 0.000 0.541 160 F N 2.319 121.990 119.950 -0.465 0.000 2.399 160 F HA 0.370 4.898 4.527 0.001 0.000 0.342 160 F C 1.278 176.814 175.800 -0.441 0.000 1.106 160 F CA 0.103 57.851 58.000 -0.421 0.000 1.196 160 F CB 1.392 40.154 39.000 -0.397 0.000 1.163 160 F HN 0.731 nan 8.300 nan 0.000 0.547 161 A N 3.068 125.847 122.820 -0.068 0.000 2.115 161 A HA 0.212 4.533 4.320 0.001 0.000 0.211 161 A C 1.036 178.562 177.584 -0.096 0.000 1.169 161 A CA 0.201 52.176 52.037 -0.103 0.000 0.787 161 A CB 0.137 19.087 19.000 -0.083 0.000 0.858 161 A HN 0.806 nan 8.150 nan 0.000 0.474 162 R N -1.134 119.298 120.500 -0.113 0.000 2.648 162 R HA 0.340 4.681 4.340 0.001 0.000 0.341 162 R C 0.754 176.970 176.300 -0.139 0.000 1.154 162 R CA 0.468 56.507 56.100 -0.101 0.000 1.228 162 R CB 0.462 30.714 30.300 -0.081 0.000 1.311 162 R HN 0.262 nan 8.270 nan 0.000 0.659 163 A N 1.238 123.955 122.820 -0.172 0.000 2.066 163 A HA -0.146 4.174 4.320 0.001 0.000 0.218 163 A C 1.457 179.141 177.584 0.166 0.000 1.157 163 A CA 1.339 53.260 52.037 -0.195 0.000 0.670 163 A CB -0.084 18.779 19.000 -0.228 0.000 0.804 163 A HN 0.435 nan 8.150 nan 0.000 0.453 164 D N -0.086 120.372 120.400 0.097 0.000 2.336 164 D HA -0.018 4.622 4.640 0.001 0.000 0.229 164 D C -0.062 176.301 176.300 0.106 0.000 1.061 164 D CA 0.266 54.339 54.000 0.120 0.000 0.875 164 D CB -0.256 40.601 40.800 0.094 0.000 0.904 164 D HN 0.540 nan 8.370 nan 0.000 0.525 165 E N 1.283 121.549 120.200 0.110 0.000 3.303 165 E HA 0.132 4.483 4.350 0.001 0.000 0.215 165 E C -1.832 174.859 176.600 0.152 0.000 1.181 165 E CA -1.580 54.873 56.400 0.090 0.000 0.998 165 E CB 1.511 31.237 29.700 0.043 0.000 1.312 165 E HN 0.058 nan 8.360 nan 0.000 0.412 166 P HA -0.216 nan 4.420 nan 0.000 0.220 166 P C 0.735 178.122 177.300 0.145 0.000 1.144 166 P CA 1.117 64.349 63.100 0.220 0.000 0.800 166 P CB 0.320 31.992 31.700 -0.046 0.000 0.772 167 K N -0.515 119.934 120.400 0.082 0.000 2.296 167 K HA 0.012 4.333 4.320 0.001 0.000 0.200 167 K C 1.291 177.925 176.600 0.058 0.000 1.048 167 K CA 0.497 56.817 56.287 0.054 0.000 0.966 167 K CB -0.334 32.183 32.500 0.029 0.000 0.754 167 K HN 0.348 nan 8.250 nan 0.000 0.466 168 C N -0.793 118.544 119.300 0.061 0.000 2.405 168 C HA 0.571 5.032 4.460 0.001 0.000 0.365 168 C C 1.513 176.526 174.990 0.040 0.000 1.233 168 C CA -1.106 57.934 59.018 0.036 0.000 2.230 168 C CB 0.659 28.408 27.740 0.015 0.000 2.443 168 C HN 0.398 nan 8.230 nan 0.000 0.556 169 G N 1.025 109.838 108.800 0.021 0.000 3.279 169 G HA2 0.383 4.343 3.960 0.001 0.000 0.230 169 G HA3 0.383 4.343 3.960 0.001 0.000 0.230 169 G C 1.127 175.998 174.900 -0.048 0.000 1.230 169 G CA 0.618 45.724 45.100 0.010 0.000 0.891 169 G HN 1.296 nan 8.290 nan 0.000 0.518 170 A N 0.777 123.550 122.820 -0.078 0.000 1.834 170 A HA -0.097 4.223 4.320 0.001 0.000 0.216 170 A C 2.517 179.967 177.584 -0.223 0.000 1.203 170 A CA 2.429 54.394 52.037 -0.120 0.000 0.621 170 A CB -1.077 17.848 19.000 -0.124 0.000 0.841 170 A HN 0.286 nan 8.150 nan 0.000 0.446 171 T N 0.882 115.170 114.554 -0.443 0.000 2.684 171 T HA -0.156 4.194 4.350 0.001 0.000 0.267 171 T C 1.689 176.028 174.700 -0.602 0.000 1.036 171 T CA 1.666 63.243 62.100 -0.872 0.000 1.148 171 T CB -0.490 67.291 68.868 -1.812 0.000 0.863 171 T HN 0.762 nan 8.240 nan 0.000 0.436 172 E N 1.503 121.452 120.200 -0.419 0.000 2.333 172 E HA -0.138 4.213 4.350 0.001 0.000 0.198 172 E C 1.765 178.342 176.600 -0.039 0.000 1.007 172 E CA 0.810 57.122 56.400 -0.146 0.000 0.845 172 E CB -0.232 29.474 29.700 0.009 0.000 0.766 172 E HN 0.492 nan 8.360 nan 0.000 0.507 173 K N 0.660 121.030 120.400 -0.049 0.000 2.211 173 K HA 0.007 4.328 4.320 0.001 0.000 0.201 173 K C 2.218 178.840 176.600 0.037 0.000 1.052 173 K CA 0.495 56.785 56.287 0.005 0.000 0.973 173 K CB 0.083 32.581 32.500 -0.004 0.000 0.766 173 K HN 0.157 nan 8.250 nan 0.000 0.466 174 Q N 0.520 120.341 119.800 0.034 0.000 2.083 174 Q HA -0.078 4.262 4.340 0.001 0.000 0.198 174 Q C 1.983 178.105 176.000 0.203 0.000 0.969 174 Q CA 0.745 56.613 55.803 0.109 0.000 0.838 174 Q CB -0.006 28.837 28.738 0.175 0.000 0.900 174 Q HN 0.101 nan 8.270 nan 0.000 0.436 175 L N 0.772 122.126 121.223 0.217 0.000 2.046 175 L HA -0.115 4.226 4.340 0.001 0.000 0.208 175 L C 2.259 179.296 176.870 0.279 0.000 1.077 175 L CA 1.851 56.873 54.840 0.302 0.000 0.747 175 L CB -1.234 40.961 42.059 0.228 0.000 0.896 175 L HN 0.139 nan 8.230 nan 0.000 0.432 176 A N -0.546 122.380 122.820 0.177 0.000 1.902 176 A HA -0.191 4.129 4.320 0.001 0.000 0.217 176 A C 2.294 179.967 177.584 0.148 0.000 1.181 176 A CA 1.907 54.032 52.037 0.146 0.000 0.623 176 A CB -0.645 18.412 19.000 0.096 0.000 0.818 176 A HN 0.418 nan 8.150 nan 0.000 0.443 177 I N -2.182 118.476 120.570 0.146 0.000 2.252 177 I HA -0.184 3.987 4.170 0.001 0.000 0.245 177 I C 2.338 178.562 176.117 0.178 0.000 1.102 177 I CA 1.287 62.665 61.300 0.129 0.000 1.385 177 I CB -0.339 37.718 38.000 0.093 0.000 1.064 177 I HN 0.405 nan 8.210 nan 0.000 0.414 178 F N 2.317 122.309 119.950 0.070 0.000 2.102 178 F HA -0.235 4.292 4.527 0.001 0.000 0.298 178 F C 2.415 178.255 175.800 0.066 0.000 1.105 178 F CA 1.733 59.771 58.000 0.064 0.000 1.239 178 F CB -0.417 38.611 39.000 0.046 0.000 0.991 178 F HN 0.074 nan 8.300 nan 0.000 0.474 179 N N -0.297 118.527 118.700 0.207 0.000 2.120 179 N HA -0.150 4.590 4.740 0.001 0.000 0.188 179 N C 1.798 177.307 175.510 -0.002 0.000 1.024 179 N CA 2.003 55.106 53.050 0.088 0.000 0.852 179 N CB -0.833 37.775 38.487 0.202 0.000 1.003 179 N HN 0.309 nan 8.380 nan 0.000 0.424 180 T N 0.762 115.343 114.554 0.044 0.000 2.746 180 T HA -0.111 4.239 4.350 0.001 0.000 0.267 180 T C 1.659 176.354 174.700 -0.008 0.000 1.039 180 T CA 0.747 62.862 62.100 0.025 0.000 1.142 180 T CB -0.391 68.512 68.868 0.058 0.000 0.866 180 T HN 0.269 nan 8.240 nan 0.000 0.444 181 F N 0.909 120.759 119.950 -0.166 0.000 2.259 181 F HA -0.033 4.495 4.527 0.001 0.000 0.298 181 F C 1.743 177.347 175.800 -0.327 0.000 1.088 181 F CA 0.586 58.449 58.000 -0.229 0.000 1.358 181 F CB -0.087 38.777 39.000 -0.227 0.000 1.040 181 F HN 0.113 nan 8.300 nan 0.000 0.505 182 C N 0.908 119.926 119.300 -0.471 0.000 2.673 182 C HA 0.127 4.588 4.460 0.001 0.000 0.274 182 C C 0.653 175.399 174.990 -0.407 0.000 1.276 182 C CA -0.407 58.259 59.018 -0.587 0.000 1.701 182 C CB -2.010 25.352 27.740 -0.630 0.000 1.836 182 C HN 0.258 nan 8.230 nan 0.000 0.596 183 E N 0.583 120.594 120.200 -0.315 0.000 2.104 183 E HA 0.386 4.736 4.350 0.001 0.000 0.278 183 E C 1.125 177.594 176.600 -0.219 0.000 1.127 183 E CA 0.649 56.931 56.400 -0.197 0.000 0.897 183 E CB 0.070 29.692 29.700 -0.131 0.000 1.043 183 E HN 0.565 nan 8.360 nan 0.000 0.410 184 G N 3.774 112.470 108.800 -0.173 0.000 2.179 184 G HA2 -0.243 3.718 3.960 0.001 0.000 0.220 184 G HA3 -0.243 3.718 3.960 0.001 0.000 0.220 184 G C 0.016 174.816 174.900 -0.166 0.000 0.990 184 G CA -0.357 44.656 45.100 -0.144 0.000 0.646 184 G HN 0.434 nan 8.290 nan 0.000 0.517 185 K N 1.214 121.474 120.400 -0.232 0.000 2.156 185 K HA 0.595 4.915 4.320 0.001 0.000 0.254 185 K C -1.892 174.635 176.600 -0.122 0.000 0.950 185 K CA -1.606 54.547 56.287 -0.223 0.000 0.849 185 K CB 2.227 34.455 32.500 -0.453 0.000 1.100 185 K HN 0.117 nan 8.250 nan 0.000 0.434 186 P HA 0.211 nan 4.420 nan 0.000 0.312 186 P C 0.083 177.364 177.300 -0.032 0.000 1.308 186 P CA -0.186 62.896 63.100 -0.030 0.000 0.743 186 P CB 0.071 31.763 31.700 -0.013 0.000 1.364 187 G N -0.470 108.310 108.800 -0.032 0.000 2.914 187 G HA2 -0.153 3.808 3.960 0.001 0.000 0.254 187 G HA3 -0.153 3.808 3.960 0.001 0.000 0.254 187 G C -0.538 174.333 174.900 -0.049 0.000 1.449 187 G CA -0.430 44.628 45.100 -0.070 0.000 0.925 187 G HN 0.694 nan 8.290 nan 0.000 0.555 188 Q N -0.298 119.448 119.800 -0.091 0.000 2.252 188 Q HA 0.657 4.998 4.340 0.001 0.000 0.256 188 Q C 0.206 176.336 176.000 0.217 0.000 1.020 188 Q CA -0.662 55.201 55.803 0.101 0.000 0.913 188 Q CB 1.639 30.478 28.738 0.168 0.000 1.286 188 Q HN 0.678 nan 8.270 nan 0.000 0.480 189 R N 0.302 121.059 120.500 0.428 0.000 2.500 189 R HA 0.457 4.798 4.340 0.001 0.000 0.299 189 R C -0.787 175.867 176.300 0.591 0.000 1.038 189 R CA -0.370 56.020 56.100 0.482 0.000 0.903 189 R CB 1.716 32.115 30.300 0.165 0.000 1.177 189 R HN 0.377 nan 8.270 nan 0.000 0.455 190 S N 1.774 117.807 115.700 0.555 0.000 2.646 190 S HA 0.513 4.984 4.470 0.001 0.000 0.276 190 S C 0.580 175.169 174.600 -0.019 0.000 1.222 190 S CA -0.468 57.892 58.200 0.265 0.000 1.014 190 S CB 0.932 64.146 63.200 0.023 0.000 0.991 190 S HN 0.760 nan 8.310 nan 0.000 0.533 191 I N 0.398 120.863 120.570 -0.175 0.000 5.167 191 I HA 0.303 4.474 4.170 0.001 0.000 0.380 191 I C -0.073 175.747 176.117 -0.494 0.000 1.141 191 I CA 0.073 61.039 61.300 -0.556 0.000 1.534 191 I CB -0.053 37.254 38.000 -1.155 0.000 2.035 191 I HN 0.618 nan 8.210 nan 0.000 0.670 192 A N 1.789 124.526 122.820 -0.138 0.000 2.301 192 A HA 0.835 5.155 4.320 0.001 0.000 0.298 192 A C 0.164 177.803 177.584 0.091 0.000 1.185 192 A CA 0.454 52.515 52.037 0.041 0.000 0.830 192 A CB 0.661 19.794 19.000 0.221 0.000 1.112 192 A HN 0.381 nan 8.150 nan 0.000 0.508 193 A N 1.555 124.469 122.820 0.157 0.000 3.521 193 A HA 0.680 5.001 4.320 0.001 0.000 0.181 193 A C 1.563 179.227 177.584 0.134 0.000 1.386 193 A CA 0.488 52.627 52.037 0.170 0.000 0.873 193 A CB -0.466 18.730 19.000 0.326 0.000 1.634 193 A HN 0.814 nan 8.150 nan 0.000 0.551 194 S N -0.347 115.427 115.700 0.122 0.000 2.359 194 S HA -0.153 4.318 4.470 0.001 0.000 0.223 194 S C 1.984 176.612 174.600 0.046 0.000 1.039 194 S CA 2.081 60.309 58.200 0.047 0.000 1.042 194 S CB -0.793 62.435 63.200 0.047 0.000 0.915 194 S HN 1.009 nan 8.310 nan 0.000 0.439 195 G N 0.978 109.851 108.800 0.122 0.000 2.433 195 G HA2 -0.072 3.888 3.960 0.001 0.000 0.216 195 G HA3 -0.072 3.888 3.960 0.001 0.000 0.216 195 G C 1.485 176.549 174.900 0.273 0.000 1.186 195 G CA 0.974 46.164 45.100 0.151 0.000 0.779 195 G HN 0.582 nan 8.290 nan 0.000 0.543 196 G N 0.969 109.976 108.800 0.344 0.000 2.450 196 G HA2 -0.179 3.781 3.960 0.001 0.000 0.220 196 G HA3 -0.179 3.781 3.960 0.001 0.000 0.220 196 G C 1.754 176.909 174.900 0.425 0.000 1.130 196 G CA 0.884 46.272 45.100 0.481 0.000 0.760 196 G HN 0.467 nan 8.290 nan 0.000 0.557 197 I N 0.202 120.927 120.570 0.258 0.000 2.142 197 I HA -0.143 4.028 4.170 0.001 0.000 0.240 197 I C 2.695 178.927 176.117 0.191 0.000 1.078 197 I CA 0.928 62.329 61.300 0.169 0.000 1.343 197 I CB -0.373 37.609 38.000 -0.030 0.000 1.046 197 I HN 0.132 nan 8.210 nan 0.000 0.405 198 L N -0.048 121.196 121.223 0.035 0.000 2.109 198 L HA -0.120 4.221 4.340 0.001 0.000 0.207 198 L C 2.223 179.094 176.870 0.002 0.000 1.086 198 L CA 1.154 55.948 54.840 -0.078 0.000 0.760 198 L CB -0.232 41.585 42.059 -0.403 0.000 0.910 198 L HN 0.270 nan 8.230 nan 0.000 0.437 199 L N -2.980 118.249 121.223 0.010 0.000 2.717 199 L HA 0.111 4.451 4.340 0.001 0.000 0.239 199 L C -0.328 176.225 176.870 -0.528 0.000 1.086 199 L CA -0.089 54.609 54.840 -0.238 0.000 0.897 199 L CB 0.477 42.370 42.059 -0.278 0.000 1.214 199 L HN 0.215 nan 8.230 nan 0.000 0.508 200 W N 0.969 122.245 121.300 -0.039 0.000 2.443 200 W HA 0.386 5.046 4.660 -0.000 0.000 0.303 200 W C -2.084 174.309 176.519 -0.209 0.000 0.991 200 W CA -1.670 55.615 57.345 -0.101 0.000 1.522 200 W CB 0.324 29.716 29.460 -0.113 0.000 1.315 200 W HN -0.227 nan 8.180 nan 0.000 0.419 201 P HA -0.072 nan 4.420 nan 0.000 0.245 201 P C 0.438 177.398 177.300 -0.567 0.000 1.212 201 P CA 0.980 63.656 63.100 -0.707 0.000 0.774 201 P CB 0.465 31.923 31.700 -0.404 0.000 0.999 202 Q N -0.442 119.204 119.800 -0.255 0.000 2.280 202 Q HA 0.131 4.472 4.340 0.001 0.000 0.201 202 Q C 0.919 176.683 176.000 -0.394 0.000 0.890 202 Q CA 0.235 55.904 55.803 -0.224 0.000 0.947 202 Q CB 0.097 28.814 28.738 -0.035 0.000 1.081 202 Q HN 0.153 nan 8.270 nan 0.000 0.502 203 S N -2.330 113.161 115.700 -0.348 0.000 3.021 203 S HA 0.225 4.696 4.470 0.001 0.000 0.252 203 S C 0.352 174.882 174.600 -0.117 0.000 0.996 203 S CA -0.578 57.398 58.200 -0.373 0.000 1.084 203 S CB -0.353 63.005 63.200 0.263 0.000 1.021 203 S HN 0.363 nan 8.310 nan 0.000 0.566 204 H N 0.716 119.605 119.070 -0.302 0.000 2.343 204 H HA 0.166 4.723 4.556 0.001 0.000 0.303 204 H C 0.445 175.805 175.328 0.052 0.000 1.068 204 H CA 0.800 56.798 56.048 -0.084 0.000 1.359 204 H CB -0.081 29.645 29.762 -0.060 0.000 1.402 204 H HN 0.386 nan 8.280 nan 0.000 0.515 205 F N 0.354 120.466 119.950 0.271 0.000 1.897 205 F HA -0.457 4.070 4.527 0.001 0.000 0.219 205 F C 1.712 177.639 175.800 0.212 0.000 0.336 205 F CA 1.129 59.275 58.000 0.242 0.000 0.735 205 F CB -0.717 38.463 39.000 0.300 0.000 2.719 205 F HN 0.215 nan 8.300 nan 0.000 0.502 206 D N -1.789 118.930 120.400 0.531 0.000 2.162 206 D HA -0.019 4.622 4.640 0.001 0.000 0.205 206 D C -0.131 176.290 176.300 0.203 0.000 0.964 206 D CA 1.598 55.816 54.000 0.364 0.000 0.847 206 D CB 0.019 41.135 40.800 0.526 0.000 0.988 206 D HN 0.208 nan 8.370 nan 0.000 0.480 207 W N 0.849 122.299 121.300 0.250 0.000 2.883 207 W HA 0.394 5.054 4.660 0.001 0.000 0.335 207 W C -0.506 176.060 176.519 0.077 0.000 1.083 207 W CA -0.945 56.484 57.345 0.139 0.000 1.233 207 W CB 1.322 30.864 29.460 0.137 0.000 1.412 207 W HN -0.347 nan 8.180 nan 0.000 0.490 208 V N 0.469 120.502 119.914 0.198 0.000 2.815 208 V HA 0.720 4.840 4.120 0.001 0.000 0.314 208 V C -0.291 175.842 176.094 0.066 0.000 1.064 208 V CA -1.666 60.685 62.300 0.084 0.000 0.952 208 V CB 2.017 33.806 31.823 -0.057 0.000 1.020 208 V HN 0.602 nan 8.190 nan 0.000 0.439 209 R N 2.887 123.406 120.500 0.031 0.000 2.587 209 R HA 0.396 4.736 4.340 0.001 0.000 0.283 209 R C -2.801 173.500 176.300 0.001 0.000 1.472 209 R CA -1.547 54.557 56.100 0.006 0.000 1.578 209 R CB 1.172 31.457 30.300 -0.025 0.000 1.130 209 R HN 0.613 nan 8.270 nan 0.000 0.602 210 P HA 0.061 nan 4.420 nan 0.000 0.276 210 P C -0.205 177.028 177.300 -0.111 0.000 1.243 210 P CA 0.239 63.292 63.100 -0.079 0.000 0.768 210 P CB 1.949 33.569 31.700 -0.133 0.000 0.856 211 G N 2.945 111.689 108.800 -0.093 0.000 2.487 211 G HA2 0.043 4.003 3.960 0.001 0.000 0.212 211 G HA3 0.043 4.003 3.960 0.001 0.000 0.212 211 G C 1.197 175.886 174.900 -0.352 0.000 1.988 211 G CA -0.208 44.770 45.100 -0.205 0.000 0.724 211 G HN 0.435 nan 8.290 nan 0.000 0.755 212 I N 0.831 121.301 120.570 -0.166 0.000 2.361 212 I HA -0.041 4.129 4.170 0.001 0.000 0.251 212 I C 2.466 178.528 176.117 -0.092 0.000 1.133 212 I CA 1.068 62.295 61.300 -0.122 0.000 1.413 212 I CB 0.014 37.830 38.000 -0.307 0.000 1.073 212 I HN 0.190 nan 8.210 nan 0.000 0.424 213 I N 0.327 120.818 120.570 -0.131 0.000 2.353 213 I HA -0.291 3.880 4.170 0.001 0.000 0.248 213 I C 2.443 178.455 176.117 -0.176 0.000 1.119 213 I CA 0.771 61.995 61.300 -0.127 0.000 1.417 213 I CB -0.008 37.904 38.000 -0.147 0.000 1.078 213 I HN 0.242 nan 8.210 nan 0.000 0.421 214 L N 0.289 121.321 121.223 -0.318 0.000 2.123 214 L HA -0.314 4.026 4.340 0.001 0.000 0.217 214 L C 1.580 178.074 176.870 -0.627 0.000 1.081 214 L CA 2.061 56.587 54.840 -0.523 0.000 0.772 214 L CB -0.469 41.103 42.059 -0.811 0.000 0.890 214 L HN 0.335 nan 8.230 nan 0.000 0.437 215 Y N -0.935 119.231 120.300 -0.224 0.000 2.470 215 Y HA 0.253 4.803 4.550 0.001 0.000 0.284 215 Y C 1.603 177.463 175.900 -0.067 0.000 1.188 215 Y CA 0.354 58.318 58.100 -0.226 0.000 1.269 215 Y CB 0.040 38.253 38.460 -0.412 0.000 1.094 215 Y HN 0.294 nan 8.280 nan 0.000 0.518 216 G N 0.382 109.195 108.800 0.022 0.000 2.153 216 G HA2 -0.264 3.697 3.960 0.001 0.000 0.252 216 G HA3 -0.264 3.697 3.960 0.001 0.000 0.252 216 G C -0.187 174.761 174.900 0.079 0.000 0.994 216 G CA 0.339 45.477 45.100 0.063 0.000 0.698 216 G HN 0.190 nan 8.290 nan 0.000 0.521 217 V N -0.284 119.667 119.914 0.062 0.000 2.881 217 V HA 0.833 4.954 4.120 0.001 0.000 0.316 217 V C 0.598 176.688 176.094 -0.006 0.000 1.070 217 V CA -0.090 62.226 62.300 0.026 0.000 0.976 217 V CB 1.912 33.731 31.823 -0.007 0.000 1.038 217 V HN 0.504 nan 8.190 nan 0.000 0.446 218 S N 2.223 117.927 115.700 0.006 0.000 2.509 218 S HA 0.523 4.994 4.470 0.001 0.000 0.297 218 S C -1.724 172.885 174.600 0.016 0.000 1.118 218 S CA -1.532 56.696 58.200 0.046 0.000 1.074 218 S CB 1.804 65.110 63.200 0.177 0.000 1.038 218 S HN 0.640 nan 8.310 nan 0.000 0.498 219 P HA 0.126 nan 4.420 nan 0.000 0.236 219 P C 0.036 177.473 177.300 0.229 0.000 1.177 219 P CA 0.282 63.491 63.100 0.181 0.000 0.773 219 P CB 0.131 31.907 31.700 0.128 0.000 0.878 220 L N -0.026 121.291 121.223 0.157 0.000 2.375 220 L HA 0.359 4.699 4.340 0.001 0.000 0.271 220 L C 1.197 178.140 176.870 0.122 0.000 1.107 220 L CA -0.568 54.357 54.840 0.142 0.000 0.806 220 L CB 1.115 43.269 42.059 0.158 0.000 1.146 220 L HN -0.099 nan 8.230 nan 0.000 0.447 221 A N 1.795 124.673 122.820 0.096 0.000 2.543 221 A HA 0.206 4.527 4.320 0.001 0.000 0.258 221 A C -0.116 177.502 177.584 0.057 0.000 1.391 221 A CA -0.025 52.054 52.037 0.070 0.000 1.066 221 A CB -0.946 18.087 19.000 0.054 0.000 0.972 221 A HN 0.857 nan 8.150 nan 0.000 0.560 222 D N -2.347 118.091 120.400 0.063 0.000 3.309 222 D HA 0.200 4.841 4.640 0.001 0.000 0.335 222 D C -0.114 176.214 176.300 0.048 0.000 1.393 222 D CA -0.675 53.354 54.000 0.049 0.000 0.963 222 D CB -0.013 40.815 40.800 0.047 0.000 1.431 222 D HN -0.054 nan 8.370 nan 0.000 0.583 223 R N -0.147 120.375 120.500 0.036 0.000 2.831 223 R HA 0.425 4.765 4.340 0.001 0.000 0.337 223 R C -0.214 176.101 176.300 0.025 0.000 1.200 223 R CA -0.389 55.727 56.100 0.026 0.000 1.088 223 R CB 0.353 30.662 30.300 0.014 0.000 1.397 223 R HN 0.450 nan 8.270 nan 0.000 0.581 224 S N -0.184 115.547 115.700 0.052 0.000 2.525 224 S HA 0.315 4.785 4.470 0.001 0.000 0.278 224 S C 0.615 175.269 174.600 0.090 0.000 1.234 224 S CA -0.707 57.525 58.200 0.052 0.000 1.058 224 S CB 1.625 64.888 63.200 0.106 0.000 0.983 224 S HN 0.240 nan 8.310 nan 0.000 0.495 225 T N -0.288 114.296 114.554 0.051 0.000 2.880 225 T HA 0.606 4.957 4.350 0.001 0.000 0.279 225 T C 1.501 176.294 174.700 0.156 0.000 0.990 225 T CA -0.298 61.849 62.100 0.078 0.000 0.938 225 T CB 0.447 69.336 68.868 0.034 0.000 1.206 225 T HN 0.672 nan 8.240 nan 0.000 0.573 226 G N -0.400 108.492 108.800 0.153 0.000 2.443 226 G HA2 0.083 4.043 3.960 0.001 0.000 0.219 226 G HA3 0.083 4.043 3.960 0.001 0.000 0.219 226 G C 1.599 176.610 174.900 0.185 0.000 1.131 226 G CA 0.539 45.772 45.100 0.222 0.000 0.775 226 G HN 1.058 nan 8.290 nan 0.000 0.547 227 A N 0.656 123.518 122.820 0.071 0.000 2.172 227 A HA 0.073 4.393 4.320 0.001 0.000 0.216 227 A C 1.844 179.381 177.584 -0.077 0.000 1.154 227 A CA 1.660 53.707 52.037 0.016 0.000 0.701 227 A CB -0.198 18.800 19.000 -0.003 0.000 0.789 227 A HN 0.286 nan 8.150 nan 0.000 0.465 228 D N -1.382 118.890 120.400 -0.212 0.000 2.312 228 D HA 0.008 4.649 4.640 0.001 0.000 0.211 228 D C 0.471 176.289 176.300 -0.803 0.000 0.964 228 D CA 1.032 54.701 54.000 -0.550 0.000 0.877 228 D CB -0.109 40.199 40.800 -0.820 0.000 0.924 228 D HN 0.581 nan 8.370 nan 0.000 0.515 229 F N -1.538 118.421 119.950 0.015 0.000 2.683 229 F HA 0.346 4.874 4.527 0.000 0.000 0.306 229 F C 1.573 177.389 175.800 0.028 0.000 1.102 229 F CA -0.265 57.744 58.000 0.015 0.000 1.244 229 F CB 0.831 39.838 39.000 0.012 0.000 1.029 229 F HN -0.082 nan 8.300 nan 0.000 0.545 230 G N 0.461 109.340 108.800 0.131 0.000 2.147 230 G HA2 -0.275 3.685 3.960 0.001 0.000 0.244 230 G HA3 -0.275 3.685 3.960 0.001 0.000 0.244 230 G C -0.173 174.897 174.900 0.284 0.000 1.005 230 G CA -0.068 45.127 45.100 0.158 0.000 0.713 230 G HN 0.363 nan 8.290 nan 0.000 0.515 231 C N 0.507 119.946 119.300 0.232 0.000 2.435 231 C HA 0.739 5.199 4.460 0.001 0.000 0.333 231 C C 0.267 175.320 174.990 0.105 0.000 1.202 231 C CA -0.708 58.443 59.018 0.221 0.000 1.830 231 C CB 1.635 29.475 27.740 0.166 0.000 2.326 231 C HN 0.561 nan 8.230 nan 0.000 0.507 232 Q N 3.069 122.882 119.800 0.022 0.000 2.381 232 Q HA 0.266 4.606 4.340 0.001 0.000 0.263 232 Q C -2.479 173.529 176.000 0.013 0.000 1.030 232 Q CA -1.835 53.938 55.803 -0.050 0.000 0.772 232 Q CB 1.262 29.864 28.738 -0.226 0.000 1.232 232 Q HN 0.518 nan 8.270 nan 0.000 0.476 233 P HA -0.213 nan 4.420 nan 0.000 0.238 233 P C 0.629 178.005 177.300 0.127 0.000 1.066 233 P CA 0.541 63.702 63.100 0.101 0.000 0.836 233 P CB 0.217 31.974 31.700 0.095 0.000 0.743 234 V N 3.488 123.516 119.914 0.190 0.000 2.358 234 V HA -0.130 3.991 4.120 0.001 0.000 0.246 234 V C 1.637 177.898 176.094 0.278 0.000 1.047 234 V CA 1.581 64.023 62.300 0.237 0.000 1.035 234 V CB -0.501 31.480 31.823 0.264 0.000 0.658 234 V HN 0.531 nan 8.190 nan 0.000 0.452 235 M N -0.341 119.454 119.600 0.325 0.000 2.537 235 M HA 0.460 4.940 4.480 0.001 0.000 0.324 235 M C -1.045 175.370 176.300 0.192 0.000 1.187 235 M CA 0.052 55.478 55.300 0.210 0.000 0.993 235 M CB 2.000 34.657 32.600 0.094 0.000 1.666 235 M HN 0.141 nan 8.290 nan 0.000 0.461 236 S N 3.674 119.410 115.700 0.061 0.000 2.733 236 S HA 0.430 4.900 4.470 0.001 0.000 0.294 236 S C -1.272 173.203 174.600 -0.208 0.000 1.149 236 S CA -0.657 57.538 58.200 -0.008 0.000 1.034 236 S CB 1.412 64.603 63.200 -0.016 0.000 1.015 236 S HN 0.658 nan 8.310 nan 0.000 0.486 237 L N 5.384 126.291 121.223 -0.527 0.000 2.283 237 L HA 0.607 4.948 4.340 0.001 0.000 0.287 237 L C 0.339 176.945 176.870 -0.441 0.000 1.073 237 L CA 0.503 54.937 54.840 -0.678 0.000 0.822 237 L CB 0.165 41.355 42.059 -1.449 0.000 1.186 237 L HN 0.752 nan 8.230 nan 0.000 0.436 238 T N 1.226 115.608 114.554 -0.287 0.000 2.926 238 T HA 0.892 5.242 4.350 0.001 0.000 0.289 238 T C -0.203 174.389 174.700 -0.180 0.000 1.054 238 T CA -0.349 61.629 62.100 -0.204 0.000 1.015 238 T CB 1.873 70.656 68.868 -0.141 0.000 1.167 238 T HN 0.624 nan 8.240 nan 0.000 0.526 239 S N -0.586 115.024 115.700 -0.149 0.000 2.862 239 S HA 0.758 5.229 4.470 0.001 0.000 0.300 239 S C -1.620 172.916 174.600 -0.107 0.000 1.240 239 S CA -0.627 57.495 58.200 -0.131 0.000 1.025 239 S CB 0.882 63.990 63.200 -0.154 0.000 1.340 239 S HN 1.059 nan 8.310 nan 0.000 0.544 240 S N 0.148 115.788 115.700 -0.100 0.000 2.607 240 S HA 0.621 5.092 4.470 0.001 0.000 0.273 240 S C -1.537 173.011 174.600 -0.086 0.000 1.148 240 S CA -0.694 57.456 58.200 -0.083 0.000 0.833 240 S CB 1.182 64.342 63.200 -0.067 0.000 1.130 240 S HN 0.613 nan 8.310 nan 0.000 0.470 241 L N 2.310 123.488 121.223 -0.075 0.000 2.371 241 L HA 0.467 4.807 4.340 0.001 0.000 0.272 241 L C 0.855 177.687 176.870 -0.064 0.000 1.124 241 L CA -0.197 54.598 54.840 -0.075 0.000 0.816 241 L CB 0.530 42.550 42.059 -0.066 0.000 1.129 241 L HN 0.767 nan 8.230 nan 0.000 0.448 242 I N -0.390 120.141 120.570 -0.065 0.000 4.082 242 I HA 0.606 4.776 4.170 0.001 0.000 0.337 242 I C 0.285 176.373 176.117 -0.048 0.000 1.352 242 I CA -0.172 61.096 61.300 -0.055 0.000 1.097 242 I CB 0.591 38.556 38.000 -0.057 0.000 1.048 242 I HN 0.498 nan 8.210 nan 0.000 0.393 243 A N 0.500 123.289 122.820 -0.050 0.000 2.590 243 A HA 0.686 5.007 4.320 0.001 0.000 0.296 243 A C -1.523 176.034 177.584 -0.044 0.000 1.050 243 A CA -0.411 51.601 52.037 -0.042 0.000 0.697 243 A CB 1.508 20.483 19.000 -0.041 0.000 1.277 243 A HN -0.046 nan 8.150 nan 0.000 0.411 244 V N 2.861 122.756 119.914 -0.032 0.000 2.447 244 V HA 0.556 4.676 4.120 0.001 0.000 0.292 244 V C -0.117 175.970 176.094 -0.012 0.000 1.021 244 V CA -0.334 61.950 62.300 -0.027 0.000 0.850 244 V CB 1.485 33.294 31.823 -0.023 0.000 1.005 244 V HN 0.929 nan 8.190 nan 0.000 0.426 245 R N 2.631 123.127 120.500 -0.005 0.000 2.854 245 R HA 0.646 4.987 4.340 0.001 0.000 0.271 245 R C -0.815 175.513 176.300 0.047 0.000 0.996 245 R CA -1.022 55.089 56.100 0.018 0.000 0.961 245 R CB 1.984 32.295 30.300 0.019 0.000 1.182 245 R HN 0.500 nan 8.270 nan 0.000 0.479 246 E N 1.348 121.584 120.200 0.060 0.000 2.366 246 E HA 0.140 4.491 4.350 0.001 0.000 0.266 246 E C -0.788 175.907 176.600 0.157 0.000 1.051 246 E CA 0.005 56.455 56.400 0.083 0.000 0.884 246 E CB 1.079 30.809 29.700 0.050 0.000 1.006 246 E HN 0.413 nan 8.360 nan 0.000 0.417 247 H N 0.190 119.282 119.070 0.038 0.000 2.961 247 H HA 0.415 4.971 4.556 0.001 0.000 0.371 247 H C -1.070 174.285 175.328 0.044 0.000 1.190 247 H CA -0.590 55.490 56.048 0.053 0.000 1.138 247 H CB 1.275 31.096 29.762 0.098 0.000 1.816 247 H HN 0.210 nan 8.280 nan 0.000 0.551 248 K N 1.711 121.862 120.400 -0.415 0.000 2.340 248 K HA 0.706 5.027 4.320 0.001 0.000 0.244 248 K C -0.788 175.657 176.600 -0.258 0.000 0.973 248 K CA -1.095 55.050 56.287 -0.236 0.000 0.828 248 K CB 2.305 34.709 32.500 -0.160 0.000 1.226 248 K HN 0.692 nan 8.250 nan 0.000 0.437 249 A N 0.412 123.157 122.820 -0.124 0.000 2.561 249 A HA 0.337 4.658 4.320 0.001 0.000 0.234 249 A C 1.213 178.712 177.584 -0.142 0.000 1.055 249 A CA 1.373 53.345 52.037 -0.108 0.000 0.756 249 A CB -0.886 18.074 19.000 -0.066 0.000 0.986 249 A HN 0.975 nan 8.150 nan 0.000 0.505 250 G N 1.230 109.939 108.800 -0.153 0.000 2.234 250 G HA2 -0.231 3.730 3.960 0.001 0.000 0.260 250 G HA3 -0.231 3.730 3.960 0.001 0.000 0.260 250 G C 0.073 174.886 174.900 -0.146 0.000 0.987 250 G CA 0.630 45.646 45.100 -0.141 0.000 0.625 250 G HN 0.917 nan 8.290 nan 0.000 0.532 251 E N 2.281 122.367 120.200 -0.190 0.000 2.259 251 E HA 0.402 4.753 4.350 0.001 0.000 0.281 251 E C -2.154 174.476 176.600 0.050 0.000 1.027 251 E CA -1.738 54.574 56.400 -0.146 0.000 0.838 251 E CB 1.702 31.167 29.700 -0.391 0.000 1.066 251 E HN 0.269 nan 8.360 nan 0.000 0.401 252 P HA 0.093 nan 4.420 nan 0.000 0.276 252 P C -0.705 176.766 177.300 0.284 0.000 1.252 252 P CA -0.416 62.769 63.100 0.141 0.000 0.802 252 P CB 0.983 32.732 31.700 0.081 0.000 1.035 253 V N -0.268 119.829 119.914 0.305 0.000 2.357 253 V HA 0.737 4.857 4.120 0.001 0.000 0.281 253 V C 0.641 176.808 176.094 0.122 0.000 1.015 253 V CA 0.079 62.494 62.300 0.192 0.000 0.827 253 V CB 0.109 32.013 31.823 0.136 0.000 1.018 253 V HN 1.128 nan 8.190 nan 0.000 0.432 254 G N 3.480 112.307 108.800 0.045 0.000 2.297 254 G HA2 -0.051 3.909 3.960 0.001 0.000 0.209 254 G HA3 -0.051 3.909 3.960 0.001 0.000 0.209 254 G C -1.238 173.643 174.900 -0.030 0.000 1.267 254 G CA -0.876 44.181 45.100 -0.071 0.000 1.127 254 G HN 0.424 nan 8.290 nan 0.000 0.498 255 Y N 1.784 122.126 120.300 0.070 0.000 2.442 255 Y HA 0.391 4.941 4.550 0.001 0.000 0.330 255 Y C 1.731 177.672 175.900 0.069 0.000 1.129 255 Y CA 1.327 59.467 58.100 0.065 0.000 1.365 255 Y CB 1.003 39.504 38.460 0.068 0.000 1.233 255 Y HN 2.070 nan 8.280 nan 0.000 0.529 256 G N 1.831 110.768 108.800 0.228 0.000 2.189 256 G HA2 -0.224 3.736 3.960 0.001 0.000 0.267 256 G HA3 -0.224 3.736 3.960 0.001 0.000 0.267 256 G C 1.089 176.060 174.900 0.118 0.000 0.975 256 G CA 0.489 45.675 45.100 0.144 0.000 0.644 256 G HN 1.777 nan 8.290 nan 0.000 0.537 257 G N -1.175 107.699 108.800 0.123 0.000 2.321 257 G HA2 -0.176 3.785 3.960 0.001 0.000 0.287 257 G HA3 -0.176 3.785 3.960 0.001 0.000 0.287 257 G C 1.180 176.150 174.900 0.117 0.000 1.018 257 G CA 1.554 46.718 45.100 0.106 0.000 0.855 257 G HN 1.449 nan 8.290 nan 0.000 0.507 258 T N -1.730 112.913 114.554 0.149 0.000 2.721 258 T HA -0.120 4.230 4.350 0.001 0.000 0.268 258 T C 0.817 175.653 174.700 0.228 0.000 1.038 258 T CA 1.851 64.050 62.100 0.166 0.000 1.145 258 T CB 0.039 69.011 68.868 0.173 0.000 0.858 258 T HN 0.651 nan 8.240 nan 0.000 0.459 259 W N 0.763 122.087 121.300 0.040 0.000 2.785 259 W HA 0.549 5.209 4.660 0.000 0.000 0.333 259 W C -1.965 174.585 176.519 0.051 0.000 1.062 259 W CA -0.995 56.373 57.345 0.037 0.000 1.233 259 W CB 1.385 30.858 29.460 0.023 0.000 1.413 259 W HN -0.324 nan 8.180 nan 0.000 0.489 260 V N 4.942 124.417 119.914 -0.731 0.000 2.540 260 V HA 0.370 4.491 4.120 0.001 0.000 0.302 260 V C -0.024 175.336 176.094 -1.222 0.000 1.035 260 V CA -0.959 60.932 62.300 -0.682 0.000 0.873 260 V CB 1.427 33.049 31.823 -0.334 0.000 0.992 260 V HN 0.536 nan 8.190 nan 0.000 0.428 261 S N 2.303 117.399 115.700 -1.007 0.000 2.548 261 S HA 0.232 4.703 4.470 0.001 0.000 0.277 261 S C 0.842 175.251 174.600 -0.318 0.000 1.315 261 S CA -0.284 57.471 58.200 -0.740 0.000 1.050 261 S CB 0.778 63.919 63.200 -0.097 0.000 0.918 261 S HN 0.836 nan 8.310 nan 0.000 0.497 262 E N 1.961 122.048 120.200 -0.188 0.000 2.479 262 E HA 0.095 4.445 4.350 0.001 0.000 0.193 262 E C -0.099 176.481 176.600 -0.033 0.000 1.049 262 E CA 0.015 56.358 56.400 -0.096 0.000 0.870 262 E CB 0.349 30.011 29.700 -0.063 0.000 0.944 262 E HN 0.586 nan 8.360 nan 0.000 0.492 263 R N -0.709 119.794 120.500 0.005 0.000 2.710 263 R HA 0.336 4.676 4.340 0.001 0.000 0.270 263 R C -1.473 174.861 176.300 0.058 0.000 1.021 263 R CA -0.929 55.190 56.100 0.031 0.000 0.889 263 R CB 0.172 30.503 30.300 0.051 0.000 1.243 263 R HN -0.301 nan 8.270 nan 0.000 0.464 264 D N 0.331 120.753 120.400 0.037 0.000 2.424 264 D HA 0.406 5.047 4.640 0.001 0.000 0.244 264 D C -0.289 176.066 176.300 0.091 0.000 1.134 264 D CA 0.661 54.688 54.000 0.045 0.000 0.881 264 D CB 1.394 42.206 40.800 0.021 0.000 1.191 264 D HN 0.569 nan 8.370 nan 0.000 0.445 265 T N 1.187 115.823 114.554 0.137 0.000 2.648 265 T HA 0.512 4.862 4.350 0.001 0.000 0.304 265 T C -1.359 173.420 174.700 0.133 0.000 1.312 265 T CA -0.716 61.467 62.100 0.137 0.000 1.023 265 T CB 0.932 69.912 68.868 0.188 0.000 1.612 265 T HN 0.272 nan 8.240 nan 0.000 0.487 266 R N 1.107 121.661 120.500 0.090 0.000 2.534 266 R HA 0.674 5.015 4.340 0.001 0.000 0.301 266 R C -1.005 175.305 176.300 0.017 0.000 0.961 266 R CA -0.717 55.418 56.100 0.058 0.000 0.871 266 R CB 1.611 31.928 30.300 0.029 0.000 1.170 266 R HN 0.429 nan 8.270 nan 0.000 0.446 267 L N 1.437 122.654 121.223 -0.010 0.000 2.325 267 L HA 0.610 4.951 4.340 0.001 0.000 0.278 267 L C 0.645 177.468 176.870 -0.079 0.000 1.023 267 L CA -0.843 53.946 54.840 -0.085 0.000 0.811 267 L CB 1.971 43.938 42.059 -0.154 0.000 1.249 267 L HN 0.709 nan 8.230 nan 0.000 0.431 268 G N 1.644 110.382 108.800 -0.102 0.000 2.400 268 G HA2 0.594 4.554 3.960 0.001 0.000 0.333 268 G HA3 0.594 4.554 3.960 0.001 0.000 0.333 268 G C -1.062 173.771 174.900 -0.111 0.000 1.143 268 G CA -0.357 44.688 45.100 -0.092 0.000 0.914 268 G HN 0.287 nan 8.290 nan 0.000 0.480 269 V N 1.965 121.820 119.914 -0.098 0.000 2.409 269 V HA 0.379 4.499 4.120 0.001 0.000 0.291 269 V C 0.009 176.038 176.094 -0.108 0.000 1.020 269 V CA -0.659 61.577 62.300 -0.106 0.000 0.848 269 V CB 1.465 33.234 31.823 -0.090 0.000 0.990 269 V HN 0.563 nan 8.190 nan 0.000 0.430 270 V N 3.460 123.296 119.914 -0.130 0.000 2.539 270 V HA 0.551 4.672 4.120 0.001 0.000 0.292 270 V C 0.837 176.850 176.094 -0.135 0.000 1.045 270 V CA -0.507 61.708 62.300 -0.140 0.000 0.945 270 V CB 1.669 33.382 31.823 -0.184 0.000 0.993 270 V HN 0.971 nan 8.190 nan 0.000 0.464 271 A N 5.654 128.401 122.820 -0.122 0.000 3.063 271 A HA 0.638 4.959 4.320 0.001 0.000 0.263 271 A C -0.145 177.361 177.584 -0.131 0.000 1.736 271 A CA 0.095 52.065 52.037 -0.111 0.000 1.408 271 A CB -0.836 18.109 19.000 -0.092 0.000 1.108 271 A HN 0.840 nan 8.150 nan 0.000 0.621 272 M N 0.850 120.358 119.600 -0.152 0.000 2.365 272 M HA 0.627 5.108 4.480 0.001 0.000 0.288 272 M C -0.373 175.835 176.300 -0.152 0.000 1.152 272 M CA 0.190 55.389 55.300 -0.168 0.000 0.948 272 M CB 1.536 33.981 32.600 -0.257 0.000 1.729 272 M HN 0.553 nan 8.290 nan 0.000 0.487 273 G N 2.116 110.862 108.800 -0.091 0.000 2.731 273 G HA2 0.376 4.337 3.960 0.001 0.000 0.309 273 G HA3 0.376 4.337 3.960 0.001 0.000 0.309 273 G C -0.805 174.122 174.900 0.046 0.000 1.273 273 G CA -0.008 45.050 45.100 -0.071 0.000 0.798 273 G HN 0.955 nan 8.290 nan 0.000 0.509 274 Y N -0.907 119.461 120.300 0.113 0.000 2.511 274 Y HA 0.355 4.905 4.550 0.001 0.000 0.279 274 Y C 2.015 177.953 175.900 0.063 0.000 1.157 274 Y CA 0.568 58.730 58.100 0.104 0.000 1.300 274 Y CB 0.029 38.541 38.460 0.087 0.000 1.052 274 Y HN 0.442 nan 8.280 nan 0.000 0.529 275 G N 0.235 108.975 108.800 -0.100 0.000 2.744 275 G HA2 -0.088 3.873 3.960 0.001 0.000 0.211 275 G HA3 -0.088 3.873 3.960 0.001 0.000 0.211 275 G C 1.011 175.917 174.900 0.010 0.000 1.143 275 G CA 0.678 45.761 45.100 -0.029 0.000 0.788 275 G HN 0.424 nan 8.290 nan 0.000 0.534 276 D N -0.620 119.793 120.400 0.021 0.000 2.423 276 D HA 0.167 4.807 4.640 0.001 0.000 0.212 276 D C 1.850 178.186 176.300 0.059 0.000 1.060 276 D CA 0.928 54.939 54.000 0.019 0.000 0.872 276 D CB 0.988 41.781 40.800 -0.012 0.000 1.012 276 D HN 0.369 nan 8.370 nan 0.000 0.503 277 G N 0.827 109.698 108.800 0.118 0.000 2.227 277 G HA2 -0.227 3.733 3.960 0.001 0.000 0.168 277 G HA3 -0.227 3.733 3.960 0.001 0.000 0.168 277 G C -0.144 174.863 174.900 0.178 0.000 1.006 277 G CA -0.521 44.659 45.100 0.134 0.000 0.684 277 G HN 0.273 nan 8.290 nan 0.000 0.489 278 Y N 4.008 124.373 120.300 0.109 0.000 2.402 278 Y HA 0.471 5.022 4.550 0.001 0.000 0.333 278 Y C -1.590 174.419 175.900 0.181 0.000 1.076 278 Y CA -1.638 56.549 58.100 0.144 0.000 1.299 278 Y CB 0.899 39.397 38.460 0.064 0.000 1.197 278 Y HN 0.075 nan 8.280 nan 0.000 0.517 279 P HA -0.081 nan 4.420 nan 0.000 0.260 279 P C 0.046 177.400 177.300 0.090 0.000 1.185 279 P CA 0.364 63.411 63.100 -0.089 0.000 0.763 279 P CB 0.663 32.245 31.700 -0.197 0.000 0.776 280 R N 3.890 124.453 120.500 0.104 0.000 2.189 280 R HA -0.071 4.269 4.340 0.001 0.000 0.223 280 R C 1.852 178.200 176.300 0.081 0.000 1.092 280 R CA 1.283 57.460 56.100 0.127 0.000 0.989 280 R CB -0.409 29.822 30.300 -0.116 0.000 0.876 280 R HN 0.500 nan 8.270 nan 0.000 0.457 281 A N 0.719 123.558 122.820 0.031 0.000 2.167 281 A HA 0.220 4.540 4.320 0.001 0.000 0.214 281 A C 0.952 178.566 177.584 0.050 0.000 1.151 281 A CA 0.581 52.633 52.037 0.024 0.000 0.735 281 A CB -0.243 18.753 19.000 -0.007 0.000 0.802 281 A HN 0.403 nan 8.150 nan 0.000 0.467 282 A N 2.043 124.912 122.820 0.082 0.000 2.553 282 A HA 0.420 4.740 4.320 0.001 0.000 0.258 282 A C -1.925 175.725 177.584 0.110 0.000 1.069 282 A CA -0.632 51.476 52.037 0.119 0.000 0.767 282 A CB -0.379 18.784 19.000 0.272 0.000 0.997 282 A HN 0.389 nan 8.150 nan 0.000 0.512 283 P HA 0.193 nan 4.420 nan 0.000 0.276 283 P C -0.166 177.167 177.300 0.055 0.000 1.244 283 P CA -0.420 62.723 63.100 0.071 0.000 0.801 283 P CB 0.844 32.581 31.700 0.061 0.000 1.006 284 S N 0.203 115.932 115.700 0.048 0.000 2.558 284 S HA 0.331 4.802 4.470 0.001 0.000 0.288 284 S C 1.514 176.112 174.600 -0.003 0.000 1.318 284 S CA 1.281 59.470 58.200 -0.019 0.000 1.056 284 S CB -0.459 62.755 63.200 0.023 0.000 0.853 284 S HN 0.937 nan 8.310 nan 0.000 0.505 285 G N 2.377 111.144 108.800 -0.054 0.000 2.254 285 G HA2 -0.238 3.722 3.960 0.001 0.000 0.225 285 G HA3 -0.238 3.722 3.960 0.001 0.000 0.225 285 G C 0.248 175.152 174.900 0.006 0.000 1.003 285 G CA -0.042 45.051 45.100 -0.012 0.000 0.622 285 G HN 0.764 nan 8.290 nan 0.000 0.507 286 T N 5.018 119.586 114.554 0.024 0.000 2.908 286 T HA 0.424 4.774 4.350 0.001 0.000 0.301 286 T C -1.778 172.951 174.700 0.049 0.000 1.019 286 T CA 0.494 62.630 62.100 0.061 0.000 1.152 286 T CB 1.401 70.341 68.868 0.120 0.000 0.966 286 T HN 0.352 nan 8.240 nan 0.000 0.540 287 P HA 0.351 nan 4.420 nan 0.000 0.275 287 P C -0.887 176.450 177.300 0.062 0.000 1.227 287 P CA -0.330 62.798 63.100 0.047 0.000 0.781 287 P CB 1.060 32.792 31.700 0.052 0.000 0.906 288 V N 4.537 124.462 119.914 0.018 0.000 2.851 288 V HA 0.382 4.502 4.120 0.001 0.000 0.307 288 V C -1.258 174.826 176.094 -0.017 0.000 1.129 288 V CA -1.059 61.241 62.300 -0.001 0.000 0.932 288 V CB 2.022 33.806 31.823 -0.066 0.000 1.024 288 V HN 0.292 nan 8.190 nan 0.000 0.426 289 L N 6.344 127.559 121.223 -0.014 0.000 2.265 289 L HA 0.609 4.950 4.340 0.001 0.000 0.288 289 L C -0.647 176.199 176.870 -0.040 0.000 1.058 289 L CA -0.668 54.161 54.840 -0.019 0.000 0.809 289 L CB 1.615 43.672 42.059 -0.004 0.000 1.179 289 L HN 0.462 nan 8.230 nan 0.000 0.429 290 V N 4.050 123.940 119.914 -0.040 0.000 2.350 290 V HA 0.275 4.396 4.120 0.001 0.000 0.285 290 V C 0.224 176.297 176.094 -0.034 0.000 1.014 290 V CA -0.561 61.711 62.300 -0.047 0.000 0.831 290 V CB 1.090 32.881 31.823 -0.054 0.000 1.000 290 V HN 0.893 nan 8.190 nan 0.000 0.433 291 N N 4.097 122.777 118.700 -0.033 0.000 2.741 291 N HA -0.216 4.524 4.740 0.001 0.000 0.250 291 N C 1.204 176.703 175.510 -0.018 0.000 1.115 291 N CA 1.658 54.693 53.050 -0.025 0.000 0.724 291 N CB -1.050 37.423 38.487 -0.023 0.000 1.090 291 N HN 1.477 nan 8.380 nan 0.000 0.558 292 G N -0.310 108.480 108.800 -0.018 0.000 2.176 292 G HA2 -0.362 3.599 3.960 0.001 0.000 0.253 292 G HA3 -0.362 3.599 3.960 0.001 0.000 0.253 292 G C -0.044 174.852 174.900 -0.006 0.000 0.979 292 G CA 0.653 45.747 45.100 -0.010 0.000 0.641 292 G HN 0.774 nan 8.290 nan 0.000 0.530 293 R N 0.841 121.335 120.500 -0.010 0.000 2.387 293 R HA 0.567 4.907 4.340 0.001 0.000 0.314 293 R C -0.063 176.231 176.300 -0.010 0.000 0.958 293 R CA -0.562 55.534 56.100 -0.007 0.000 0.846 293 R CB 0.938 31.233 30.300 -0.009 0.000 1.147 293 R HN 0.279 nan 8.270 nan 0.000 0.447 294 E N 3.606 123.803 120.200 -0.004 0.000 2.417 294 E HA 0.099 4.450 4.350 0.001 0.000 0.261 294 E C -0.634 175.957 176.600 -0.014 0.000 1.000 294 E CA -0.224 56.173 56.400 -0.004 0.000 0.919 294 E CB 0.789 30.493 29.700 0.006 0.000 0.955 294 E HN 0.459 nan 8.360 nan 0.000 0.455 295 V N 2.091 121.988 119.914 -0.027 0.000 2.962 295 V HA 0.716 4.837 4.120 0.001 0.000 0.313 295 V C -2.662 173.396 176.094 -0.060 0.000 1.099 295 V CA -2.320 59.953 62.300 -0.045 0.000 0.971 295 V CB 1.741 33.527 31.823 -0.062 0.000 1.028 295 V HN 0.630 nan 8.190 nan 0.000 0.430 296 P HA 0.522 nan 4.420 nan 0.000 0.290 296 P C -0.478 176.713 177.300 -0.182 0.000 1.275 296 P CA -0.562 62.476 63.100 -0.104 0.000 0.841 296 P CB 1.705 33.347 31.700 -0.097 0.000 1.042 297 I N 2.134 122.610 120.570 -0.156 0.000 2.529 297 I HA 0.127 4.297 4.170 0.001 0.000 0.284 297 I C 0.527 176.441 176.117 -0.338 0.000 1.082 297 I CA -0.358 60.824 61.300 -0.196 0.000 1.406 297 I CB 1.010 38.960 38.000 -0.084 0.000 1.405 297 I HN 0.152 nan 8.210 nan 0.000 0.548 298 V N 3.175 122.798 119.914 -0.486 0.000 2.483 298 V HA 0.990 5.111 4.120 0.001 0.000 0.297 298 V C 0.032 175.888 176.094 -0.395 0.000 1.027 298 V CA -0.266 61.521 62.300 -0.854 0.000 0.855 298 V CB 0.681 31.417 31.823 -1.811 0.000 0.995 298 V HN 1.134 nan 8.190 nan 0.000 0.424 299 G N 3.006 111.734 108.800 -0.120 0.000 2.712 299 G HA2 0.023 3.984 3.960 0.001 0.000 0.683 299 G HA3 0.023 3.984 3.960 0.001 0.000 0.683 299 G C -0.564 174.374 174.900 0.063 0.000 1.320 299 G CA -0.439 44.697 45.100 0.058 0.000 0.847 299 G HN 1.289 nan 8.290 nan 0.000 0.553 300 R N -1.002 119.569 120.500 0.118 0.000 2.623 300 R HA 0.461 4.801 4.340 0.001 0.000 0.271 300 R C 0.632 177.022 176.300 0.150 0.000 1.043 300 R CA -0.198 55.995 56.100 0.154 0.000 1.083 300 R CB 0.553 30.986 30.300 0.221 0.000 0.974 300 R HN 0.808 nan 8.270 nan 0.000 0.436 301 V N 4.745 124.769 119.914 0.182 0.000 2.488 301 V HA 0.404 4.525 4.120 0.001 0.000 0.277 301 V C 0.733 177.000 176.094 0.289 0.000 1.046 301 V CA -0.004 62.416 62.300 0.199 0.000 0.986 301 V CB 0.776 32.764 31.823 0.276 0.000 0.989 301 V HN 0.935 nan 8.190 nan 0.000 0.475 302 A N 4.884 127.819 122.820 0.192 0.000 2.274 302 A HA 0.561 4.882 4.320 0.001 0.000 0.297 302 A C 1.223 178.657 177.584 -0.250 0.000 1.191 302 A CA -0.400 51.752 52.037 0.192 0.000 0.889 302 A CB 0.539 19.654 19.000 0.192 0.000 1.294 302 A HN 0.867 nan 8.150 nan 0.000 0.506 303 M N -0.808 118.451 119.600 -0.568 0.000 2.159 303 M HA -0.142 4.339 4.480 0.001 0.000 0.263 303 M C 0.024 176.022 176.300 -0.503 0.000 1.063 303 M CA 2.525 57.152 55.300 -1.121 0.000 1.110 303 M CB -0.202 32.060 32.600 -0.564 0.000 1.374 303 M HN 0.795 nan 8.290 nan 0.000 0.411 304 D N -1.337 118.912 120.400 -0.251 0.000 2.651 304 D HA 0.282 4.923 4.640 0.001 0.000 0.280 304 D C -0.480 175.749 176.300 -0.119 0.000 1.496 304 D CA -0.016 53.887 54.000 -0.161 0.000 0.792 304 D CB 0.011 40.740 40.800 -0.118 0.000 1.144 304 D HN 0.265 nan 8.370 nan 0.000 0.470 305 M N 0.182 119.716 119.600 -0.110 0.000 2.569 305 M HA 0.545 5.025 4.480 0.001 0.000 0.279 305 M C -1.575 174.665 176.300 -0.100 0.000 1.253 305 M CA -0.721 54.516 55.300 -0.104 0.000 0.867 305 M CB 3.222 35.767 32.600 -0.092 0.000 1.727 305 M HN -0.203 nan 8.290 nan 0.000 0.467 306 I N 0.619 121.110 120.570 -0.132 0.000 2.607 306 I HA 0.419 4.589 4.170 0.001 0.000 0.290 306 I C -1.221 174.803 176.117 -0.155 0.000 1.129 306 I CA -0.636 60.576 61.300 -0.145 0.000 1.042 306 I CB 2.192 40.053 38.000 -0.232 0.000 1.242 306 I HN 0.671 nan 8.210 nan 0.000 0.421 307 C N 5.711 124.917 119.300 -0.157 0.000 2.358 307 C HA 0.761 5.221 4.460 0.001 0.000 0.342 307 C C 0.225 175.076 174.990 -0.233 0.000 1.234 307 C CA -0.544 58.362 59.018 -0.186 0.000 1.969 307 C CB 1.067 28.691 27.740 -0.194 0.000 2.346 307 C HN 0.548 nan 8.230 nan 0.000 0.525 308 V N -0.086 119.691 119.914 -0.228 0.000 2.962 308 V HA 0.619 4.739 4.120 0.001 0.000 0.313 308 V C -0.976 174.971 176.094 -0.244 0.000 1.099 308 V CA -0.473 61.684 62.300 -0.239 0.000 0.971 308 V CB 1.957 33.678 31.823 -0.171 0.000 1.028 308 V HN 0.727 nan 8.190 nan 0.000 0.430 309 D N 2.030 122.273 120.400 -0.261 0.000 2.347 309 D HA 0.465 5.106 4.640 0.001 0.000 0.235 309 D C 0.651 176.898 176.300 -0.089 0.000 1.149 309 D CA -0.061 53.828 54.000 -0.185 0.000 0.850 309 D CB 1.427 42.109 40.800 -0.196 0.000 1.061 309 D HN 0.639 nan 8.370 nan 0.000 0.487 310 L N 2.574 123.764 121.223 -0.055 0.000 2.253 310 L HA 0.364 4.705 4.340 0.001 0.000 0.205 310 L C 1.362 178.230 176.870 -0.003 0.000 1.078 310 L CA 0.355 55.176 54.840 -0.031 0.000 0.805 310 L CB -0.217 41.822 42.059 -0.032 0.000 0.963 310 L HN 0.604 nan 8.230 nan 0.000 0.459 311 G N -0.716 108.095 108.800 0.018 0.000 2.406 311 G HA2 -0.073 3.888 3.960 0.001 0.000 0.680 311 G HA3 -0.073 3.888 3.960 0.001 0.000 0.680 311 G C -2.676 172.248 174.900 0.039 0.000 1.338 311 G CA -0.542 44.579 45.100 0.035 0.000 0.941 311 G HN -0.233 nan 8.290 nan 0.000 0.633 312 P HA 0.053 nan 4.420 nan 0.000 0.229 312 P C 0.669 177.988 177.300 0.031 0.000 1.160 312 P CA 1.223 64.350 63.100 0.045 0.000 0.777 312 P CB 0.299 32.025 31.700 0.043 0.000 0.814 313 Q N -1.152 118.662 119.800 0.023 0.000 2.248 313 Q HA 0.414 4.754 4.340 0.001 0.000 0.324 313 Q C -0.297 175.709 176.000 0.010 0.000 0.867 313 Q CA -0.279 55.533 55.803 0.016 0.000 1.101 313 Q CB 0.789 29.535 28.738 0.013 0.000 1.328 313 Q HN 0.017 nan 8.270 nan 0.000 0.408 314 A N 0.449 123.274 122.820 0.009 0.000 2.346 314 A HA 0.253 4.573 4.320 0.001 0.000 0.252 314 A C 0.463 178.047 177.584 -0.001 0.000 1.089 314 A CA 0.055 52.093 52.037 0.002 0.000 0.797 314 A CB 0.543 19.542 19.000 -0.002 0.000 1.047 314 A HN 0.434 nan 8.150 nan 0.000 0.494 315 Q N -0.284 119.513 119.800 -0.005 0.000 2.135 315 Q HA 0.082 4.422 4.340 0.001 0.000 0.222 315 Q C -0.807 175.186 176.000 -0.011 0.000 0.808 315 Q CA -0.226 55.573 55.803 -0.006 0.000 1.049 315 Q CB 0.384 29.119 28.738 -0.005 0.000 1.168 315 Q HN 0.823 nan 8.270 nan 0.000 0.483 316 D N 2.798 123.189 120.400 -0.015 0.000 2.382 316 D HA 0.081 4.721 4.640 0.001 0.000 0.240 316 D C 0.168 176.454 176.300 -0.022 0.000 1.146 316 D CA 0.725 54.712 54.000 -0.022 0.000 0.897 316 D CB 0.881 41.664 40.800 -0.029 0.000 1.197 316 D HN 0.092 nan 8.370 nan 0.000 0.432 317 K N -1.492 118.893 120.400 -0.025 0.000 2.555 317 K HA 0.552 4.872 4.320 0.001 0.000 0.279 317 K C -1.148 175.434 176.600 -0.030 0.000 0.986 317 K CA -1.002 55.269 56.287 -0.025 0.000 0.880 317 K CB 1.447 33.936 32.500 -0.019 0.000 1.474 317 K HN 0.319 nan 8.250 nan 0.000 0.433 318 A N 0.220 123.022 122.820 -0.030 0.000 2.598 318 A HA 0.347 4.668 4.320 0.001 0.000 0.239 318 A C 1.318 178.882 177.584 -0.034 0.000 1.032 318 A CA 1.691 53.707 52.037 -0.035 0.000 0.760 318 A CB -1.287 17.694 19.000 -0.031 0.000 0.946 318 A HN 1.634 nan 8.150 nan 0.000 0.512 319 G N 1.970 110.746 108.800 -0.039 0.000 2.232 319 G HA2 -0.178 3.782 3.960 0.001 0.000 0.226 319 G HA3 -0.178 3.782 3.960 0.001 0.000 0.226 319 G C -0.037 174.840 174.900 -0.039 0.000 0.996 319 G CA 0.246 45.323 45.100 -0.037 0.000 0.626 319 G HN 0.845 nan 8.290 nan 0.000 0.509 320 D N 3.035 123.411 120.400 -0.040 0.000 2.399 320 D HA 0.414 5.055 4.640 0.001 0.000 0.241 320 D C -1.764 174.507 176.300 -0.049 0.000 1.133 320 D CA -0.802 53.174 54.000 -0.040 0.000 0.890 320 D CB 1.028 41.805 40.800 -0.037 0.000 1.201 320 D HN 0.255 nan 8.370 nan 0.000 0.432 321 P HA 0.018 nan 4.420 nan 0.000 0.268 321 P C -0.654 176.610 177.300 -0.061 0.000 1.204 321 P CA -0.119 62.949 63.100 -0.053 0.000 0.768 321 P CB 0.750 32.424 31.700 -0.043 0.000 0.842 322 V N 5.167 125.034 119.914 -0.078 0.000 2.656 322 V HA 0.438 4.558 4.120 0.001 0.000 0.307 322 V C 0.395 176.429 176.094 -0.100 0.000 1.051 322 V CA -0.678 61.568 62.300 -0.090 0.000 0.893 322 V CB 2.142 33.895 31.823 -0.115 0.000 0.999 322 V HN 0.410 nan 8.190 nan 0.000 0.426 323 I N 4.721 125.240 120.570 -0.085 0.000 2.410 323 I HA 0.267 4.438 4.170 0.001 0.000 0.286 323 I C 0.472 176.545 176.117 -0.074 0.000 1.009 323 I CA -0.493 60.757 61.300 -0.083 0.000 1.111 323 I CB 1.915 39.895 38.000 -0.034 0.000 1.262 323 I HN 0.458 nan 8.210 nan 0.000 0.443 324 L N 5.627 126.762 121.223 -0.147 0.000 2.179 324 L HA 0.058 4.398 4.340 0.001 0.000 0.208 324 L C -0.084 176.905 176.870 0.197 0.000 1.096 324 L CA 1.372 56.170 54.840 -0.071 0.000 0.779 324 L CB -0.827 41.080 42.059 -0.252 0.000 0.922 324 L HN 0.773 nan 8.230 nan 0.000 0.443 325 W N -2.922 118.412 121.300 0.056 0.000 3.499 325 W HA 0.538 5.199 4.660 0.001 0.000 0.288 325 W C -0.246 176.288 176.519 0.025 0.000 1.258 325 W CA -0.424 56.949 57.345 0.046 0.000 1.203 325 W CB 0.019 29.514 29.460 0.059 0.000 1.325 325 W HN 0.069 nan 8.180 nan 0.000 0.564 326 G N 0.372 109.377 108.800 0.341 0.000 2.251 326 G HA2 0.029 3.990 3.960 0.001 0.000 0.058 326 G HA3 0.029 3.990 3.960 0.001 0.000 0.058 326 G C -1.123 173.855 174.900 0.131 0.000 0.922 326 G CA -0.297 44.935 45.100 0.220 0.000 1.133 326 G HN 0.839 nan 8.290 nan 0.000 0.410 327 E N 1.693 121.940 120.200 0.079 0.000 1.996 327 E HA 0.452 4.803 4.350 0.001 0.000 0.280 327 E C 1.001 177.626 176.600 0.043 0.000 1.092 327 E CA 0.688 57.119 56.400 0.052 0.000 0.862 327 E CB 0.053 29.772 29.700 0.031 0.000 1.066 327 E HN 1.828 nan 8.360 nan 0.000 0.396 328 G N 3.872 112.699 108.800 0.044 0.000 2.307 328 G HA2 -0.235 3.726 3.960 0.001 0.000 0.210 328 G HA3 -0.235 3.726 3.960 0.001 0.000 0.210 328 G C -0.311 174.621 174.900 0.053 0.000 1.005 328 G CA 0.040 45.163 45.100 0.039 0.000 0.634 328 G HN 0.498 nan 8.290 nan 0.000 0.496 329 L N 2.451 123.723 121.223 0.081 0.000 2.518 329 L HA 0.677 5.017 4.340 0.001 0.000 0.262 329 L C -2.510 174.443 176.870 0.139 0.000 0.982 329 L CA -1.904 52.999 54.840 0.105 0.000 0.873 329 L CB 1.786 43.922 42.059 0.128 0.000 1.198 329 L HN -0.082 nan 8.230 nan 0.000 0.427 330 P HA 0.048 nan 4.420 nan 0.000 0.271 330 P C 0.702 178.013 177.300 0.018 0.000 1.233 330 P CA -0.093 63.045 63.100 0.063 0.000 0.789 330 P CB 0.926 32.642 31.700 0.027 0.000 0.951 331 V N 0.927 120.762 119.914 -0.133 0.000 3.041 331 V HA -0.142 3.979 4.120 0.001 0.000 0.260 331 V C 1.507 177.440 176.094 -0.270 0.000 1.105 331 V CA 1.755 63.800 62.300 -0.426 0.000 1.125 331 V CB -1.042 30.230 31.823 -0.918 0.000 0.730 331 V HN 0.441 nan 8.190 nan 0.000 0.479 332 E N 0.173 120.294 120.200 -0.133 0.000 2.274 332 E HA -0.168 4.182 4.350 0.001 0.000 0.194 332 E C 2.184 178.756 176.600 -0.045 0.000 0.996 332 E CA 0.967 57.322 56.400 -0.075 0.000 0.840 332 E CB -0.162 29.525 29.700 -0.022 0.000 0.772 332 E HN 0.586 nan 8.360 nan 0.000 0.491 333 R N 0.287 120.770 120.500 -0.028 0.000 2.173 333 R HA 0.062 4.402 4.340 0.001 0.000 0.208 333 R C 1.447 177.752 176.300 0.009 0.000 1.035 333 R CA 0.683 56.785 56.100 0.003 0.000 1.004 333 R CB 0.164 30.479 30.300 0.026 0.000 0.917 333 R HN 0.073 nan 8.270 nan 0.000 0.462 334 I N 0.660 121.226 120.570 -0.008 0.000 2.876 334 I HA 0.069 4.239 4.170 0.001 0.000 0.264 334 I C 1.950 178.034 176.117 -0.055 0.000 1.204 334 I CA 0.954 62.262 61.300 0.013 0.000 1.485 334 I CB -0.821 37.219 38.000 0.066 0.000 1.103 334 I HN 0.274 nan 8.210 nan 0.000 0.446 335 A N 0.316 123.076 122.820 -0.101 0.000 1.970 335 A HA -0.132 4.188 4.320 0.001 0.000 0.216 335 A C 2.328 179.888 177.584 -0.039 0.000 1.170 335 A CA 0.931 52.913 52.037 -0.091 0.000 0.645 335 A CB -0.317 18.621 19.000 -0.104 0.000 0.816 335 A HN 0.373 nan 8.150 nan 0.000 0.447 336 E N -0.574 119.613 120.200 -0.021 0.000 2.076 336 E HA -0.134 4.217 4.350 0.001 0.000 0.190 336 E C 1.898 178.501 176.600 0.005 0.000 0.979 336 E CA 0.959 57.357 56.400 -0.002 0.000 0.807 336 E CB -0.155 29.548 29.700 0.005 0.000 0.761 336 E HN 0.424 nan 8.360 nan 0.000 0.454 337 M N 0.435 120.041 119.600 0.011 0.000 2.065 337 M HA -0.126 4.354 4.480 0.001 0.000 0.259 337 M C 2.284 178.597 176.300 0.021 0.000 1.069 337 M CA 1.683 56.997 55.300 0.023 0.000 1.110 337 M CB -1.380 31.244 32.600 0.040 0.000 1.328 337 M HN 0.070 nan 8.290 nan 0.000 0.405 338 T N -1.093 113.466 114.554 0.007 0.000 2.985 338 T HA -0.011 4.340 4.350 0.001 0.000 0.266 338 T C 1.113 175.807 174.700 -0.010 0.000 1.076 338 T CA 0.919 63.018 62.100 -0.001 0.000 1.135 338 T CB 0.136 68.982 68.868 -0.036 0.000 0.890 338 T HN 0.316 nan 8.240 nan 0.000 0.480 339 K N -0.567 119.824 120.400 -0.014 0.000 3.493 339 K HA -0.101 4.219 4.320 0.001 0.000 0.295 339 K C -0.561 176.026 176.600 -0.021 0.000 1.356 339 K CA -0.006 56.274 56.287 -0.011 0.000 0.942 339 K CB -1.832 30.666 32.500 -0.004 0.000 1.365 339 K HN 0.203 nan 8.250 nan 0.000 0.472 340 V N 0.699 120.589 119.914 -0.039 0.000 2.716 340 V HA 0.372 4.492 4.120 0.001 0.000 0.304 340 V C 0.703 176.771 176.094 -0.043 0.000 1.053 340 V CA -0.481 61.790 62.300 -0.048 0.000 0.984 340 V CB 1.755 33.532 31.823 -0.077 0.000 1.021 340 V HN 0.214 nan 8.190 nan 0.000 0.467 341 S N 2.009 117.698 115.700 -0.018 0.000 2.545 341 S HA 0.409 4.879 4.470 0.001 0.000 0.275 341 S C 1.322 175.933 174.600 0.018 0.000 1.299 341 S CA -0.013 58.206 58.200 0.032 0.000 1.048 341 S CB 1.243 64.485 63.200 0.070 0.000 0.938 341 S HN 0.994 nan 8.310 nan 0.000 0.496 342 A N 4.891 127.718 122.820 0.010 0.000 1.986 342 A HA -0.087 4.233 4.320 0.001 0.000 0.220 342 A C 1.554 179.106 177.584 -0.053 0.000 1.171 342 A CA 1.606 53.580 52.037 -0.105 0.000 0.640 342 A CB -0.974 17.955 19.000 -0.118 0.000 0.811 342 A HN 0.955 nan 8.150 nan 0.000 0.451 343 Y N -0.476 119.802 120.300 -0.037 0.000 2.181 343 Y HA -0.197 4.353 4.550 0.001 0.000 0.288 343 Y C 2.522 178.378 175.900 -0.073 0.000 1.146 343 Y CA 1.924 60.017 58.100 -0.013 0.000 1.164 343 Y CB -0.211 38.243 38.460 -0.009 0.000 0.982 343 Y HN 0.538 nan 8.280 nan 0.000 0.515 344 E N 0.062 120.317 120.200 0.092 0.000 2.076 344 E HA -0.135 4.216 4.350 0.001 0.000 0.190 344 E C 2.097 178.684 176.600 -0.021 0.000 0.979 344 E CA 0.609 57.016 56.400 0.011 0.000 0.807 344 E CB -0.215 29.481 29.700 -0.006 0.000 0.761 344 E HN 0.409 nan 8.360 nan 0.000 0.454 345 L N 1.391 122.562 121.223 -0.086 0.000 1.990 345 L HA -0.232 4.108 4.340 0.001 0.000 0.213 345 L C 2.770 179.627 176.870 -0.021 0.000 1.072 345 L CA 1.776 56.521 54.840 -0.159 0.000 0.755 345 L CB -0.679 41.079 42.059 -0.502 0.000 0.889 345 L HN 0.407 nan 8.230 nan 0.000 0.432 346 I N -4.166 116.358 120.570 -0.076 0.000 2.546 346 I HA -0.130 4.041 4.170 0.001 0.000 0.255 346 I C 2.046 178.193 176.117 0.049 0.000 1.163 346 I CA 1.286 62.625 61.300 0.066 0.000 1.457 346 I CB -0.514 37.498 38.000 0.020 0.000 1.092 346 I HN 0.096 nan 8.210 nan 0.000 0.434 347 T N 0.209 114.771 114.554 0.013 0.000 2.983 347 T HA 0.080 4.430 4.350 0.001 0.000 0.250 347 T C 1.428 176.128 174.700 0.001 0.000 1.037 347 T CA 0.262 62.350 62.100 -0.020 0.000 1.142 347 T CB -0.128 68.678 68.868 -0.103 0.000 0.876 347 T HN 0.225 nan 8.240 nan 0.000 0.455 348 R N 1.976 122.485 120.500 0.015 0.000 4.556 348 R HA 0.272 4.612 4.340 0.001 0.000 0.197 348 R C -0.853 175.478 176.300 0.052 0.000 1.791 348 R CA -0.030 56.084 56.100 0.023 0.000 1.526 348 R CB -0.929 29.380 30.300 0.015 0.000 1.410 348 R HN 0.371 nan 8.270 nan 0.000 0.826 349 L N 0.111 121.364 121.223 0.049 0.000 2.334 349 L HA 0.440 4.781 4.340 0.001 0.000 0.270 349 L C 0.980 177.870 176.870 0.034 0.000 1.018 349 L CA -0.832 54.040 54.840 0.052 0.000 0.811 349 L CB 1.878 43.962 42.059 0.041 0.000 1.271 349 L HN 0.247 nan 8.230 nan 0.000 0.443 350 T N -3.132 111.441 114.554 0.032 0.000 2.893 350 T HA 0.185 4.535 4.350 0.001 0.000 0.279 350 T C 0.911 175.620 174.700 0.014 0.000 0.991 350 T CA -0.052 62.063 62.100 0.026 0.000 0.950 350 T CB 1.359 70.247 68.868 0.033 0.000 1.223 350 T HN 0.630 nan 8.240 nan 0.000 0.585 351 S N -1.222 114.486 115.700 0.013 0.000 2.650 351 S HA 0.109 4.579 4.470 0.001 0.000 0.219 351 S C 1.651 176.251 174.600 0.001 0.000 0.960 351 S CA -0.369 57.836 58.200 0.009 0.000 0.925 351 S CB -0.460 62.748 63.200 0.013 0.000 0.775 351 S HN 0.698 nan 8.310 nan 0.000 0.525 352 R N 1.137 121.634 120.500 -0.005 0.000 2.200 352 R HA 0.135 4.475 4.340 0.001 0.000 0.208 352 R C -0.155 176.130 176.300 -0.026 0.000 1.033 352 R CA 0.406 56.498 56.100 -0.014 0.000 1.000 352 R CB 0.025 30.315 30.300 -0.018 0.000 0.906 352 R HN 0.429 nan 8.270 nan 0.000 0.462 353 V N 1.076 120.971 119.914 -0.031 0.000 2.607 353 V HA 0.440 4.560 4.120 0.001 0.000 0.289 353 V C 0.439 176.509 176.094 -0.041 0.000 1.053 353 V CA -1.042 61.229 62.300 -0.049 0.000 0.996 353 V CB 1.284 33.065 31.823 -0.070 0.000 0.995 353 V HN 0.133 nan 8.190 nan 0.000 0.476 354 A N 6.024 128.815 122.820 -0.048 0.000 2.371 354 A HA 0.710 5.030 4.320 0.001 0.000 0.257 354 A C 0.003 177.555 177.584 -0.054 0.000 1.089 354 A CA -0.465 51.551 52.037 -0.036 0.000 0.794 354 A CB 0.283 19.263 19.000 -0.034 0.000 1.029 354 A HN 0.780 nan 8.150 nan 0.000 0.488 355 M N 2.658 122.241 119.600 -0.028 0.000 2.149 355 M HA 0.370 4.850 4.480 0.001 0.000 0.342 355 M C -0.439 175.813 176.300 -0.080 0.000 1.068 355 M CA -0.092 55.165 55.300 -0.072 0.000 0.991 355 M CB 1.169 33.793 32.600 0.039 0.000 1.596 355 M HN 0.549 nan 8.290 nan 0.000 0.439 356 K N 3.149 123.415 120.400 -0.223 0.000 2.318 356 K HA 0.635 4.956 4.320 0.001 0.000 0.249 356 K C -1.509 174.877 176.600 -0.357 0.000 0.942 356 K CA -0.598 55.605 56.287 -0.141 0.000 0.808 356 K CB 2.572 35.025 32.500 -0.078 0.000 1.189 356 K HN 0.515 nan 8.250 nan 0.000 0.428 357 Y N 0.009 120.325 120.300 0.027 0.000 2.391 357 Y HA 0.364 4.915 4.550 0.001 0.000 0.341 357 Y C -0.025 175.894 175.900 0.032 0.000 0.965 357 Y CA -0.986 57.138 58.100 0.039 0.000 1.067 357 Y CB 2.107 40.592 38.460 0.041 0.000 1.199 357 Y HN 0.282 nan 8.280 nan 0.000 0.450 358 V N -0.408 119.592 119.914 0.143 0.000 2.823 358 V HA 0.723 4.844 4.120 0.001 0.000 0.312 358 V C -0.838 175.311 176.094 0.091 0.000 1.072 358 V CA -1.186 61.167 62.300 0.089 0.000 0.937 358 V CB 1.762 33.612 31.823 0.044 0.000 1.013 358 V HN 0.868 nan 8.190 nan 0.000 0.430 359 D N 0.000 120.440 120.400 0.067 0.000 6.856 359 D HA 0.000 4.640 4.640 0.001 0.000 0.175 359 D CA 0.000 54.035 54.000 0.058 0.000 0.868 359 D CB 0.000 40.830 40.800 0.050 0.000 0.688 359 D HN 0.000 nan 8.370 nan 0.000 0.683