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 1h45_1_A DATA FIRST_RESID 2 DATA SEQUENCE RRRSVQWcAV SQPEATKcFQ WQRNMRRVRG PPVScIKRDS PIQcIQAIAE DATA SEQUENCE NRADAVTLDG GFIYEAGLAP YKLRPVAAEV YGTERQPRTH YYAVAVVKKG DATA SEQUENCE GSFQLNELQG LKScHTGLRR TAGWNVPIGT LRPFLDWTGP PEPIEAAVAR DATA SEQUENCE FFSAScVPGA DKGQFPNLcR LcAGTGENKc AFSSQEPYFS YSGAFKcLRD DATA SEQUENCE GAGDVAFIGE STVFEDLSDE AERDEYELLc PDNTRKPVDK FKDcHLARVP DATA SEQUENCE SHAVVARSVN GKEDAIWNLL RQAQEKFGKD KSPKFQLFGS PSGQKDLLFK DATA SEQUENCE DSAIGFSRVP PRIDSGLYLG SG 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.295 176.300 -0.008 0.000 0.893 2 R CA 0.000 56.096 56.100 -0.007 0.000 0.921 2 R CB 0.000 30.295 30.300 -0.009 0.000 0.687 3 R N 0.375 120.871 120.500 -0.006 0.000 2.081 3 R HA 0.014 4.354 4.340 -0.001 0.000 0.235 3 R C 1.410 177.705 176.300 -0.007 0.000 1.131 3 R CA 1.309 57.405 56.100 -0.006 0.000 0.960 3 R CB -0.142 30.156 30.300 -0.004 0.000 0.856 3 R HN 0.373 nan 8.270 nan 0.000 0.436 4 R N 0.785 121.281 120.500 -0.007 0.000 2.307 4 R HA 0.136 4.476 4.340 -0.001 0.000 0.199 4 R C 0.271 176.563 176.300 -0.013 0.000 1.000 4 R CA 0.308 56.404 56.100 -0.007 0.000 1.023 4 R CB -0.013 30.284 30.300 -0.005 0.000 0.908 4 R HN 0.059 nan 8.270 nan 0.000 0.473 5 S N 0.411 116.099 115.700 -0.019 0.000 2.562 5 S HA 0.244 4.713 4.470 -0.001 0.000 0.275 5 S C 0.096 174.679 174.600 -0.028 0.000 1.281 5 S CA -0.601 57.579 58.200 -0.033 0.000 1.045 5 S CB 2.413 65.590 63.200 -0.038 0.000 0.962 5 S HN -0.158 nan 8.310 nan 0.000 0.503 6 V N 3.523 123.416 119.914 -0.035 0.000 2.455 6 V HA 0.169 4.288 4.120 -0.001 0.000 0.273 6 V C 0.337 176.428 176.094 -0.005 0.000 1.045 6 V CA -0.229 62.067 62.300 -0.007 0.000 0.976 6 V CB 0.838 32.684 31.823 0.039 0.000 0.993 6 V HN 0.812 nan 8.190 nan 0.000 0.475 7 Q N 5.458 125.250 119.800 -0.013 0.000 2.377 7 Q HA 0.153 4.492 4.340 -0.001 0.000 0.249 7 Q C -0.705 175.292 176.000 -0.006 0.000 1.005 7 Q CA -0.107 55.690 55.803 -0.010 0.000 0.912 7 Q CB 0.528 29.249 28.738 -0.029 0.000 1.223 7 Q HN 0.772 nan 8.270 nan 0.000 0.459 8 W N 4.463 125.699 121.300 -0.106 0.000 2.313 8 W HA 0.403 5.063 4.660 -0.001 0.000 0.328 8 W C -0.912 175.565 176.519 -0.070 0.000 1.197 8 W CA -1.049 56.260 57.345 -0.061 0.000 1.235 8 W CB 1.453 30.900 29.460 -0.021 0.000 1.158 8 W HN 0.566 nan 8.180 nan 0.000 0.578 9 c N 5.395 123.913 118.600 -0.137 0.000 2.281 9 c HA 0.765 5.335 4.570 -0.001 0.000 0.325 9 c C 0.233 174.376 174.090 0.088 0.000 1.282 9 c CA -0.319 55.984 56.329 -0.044 0.000 1.640 9 c CB -0.581 41.841 42.510 -0.146 0.000 2.288 9 c HN 0.603 nan 8.230 nan 0.000 0.507 10 A N 4.093 126.952 122.820 0.066 0.000 2.312 10 A HA 0.602 4.921 4.320 -0.001 0.000 0.328 10 A C 0.614 178.210 177.584 0.021 0.000 1.158 10 A CA -0.122 51.950 52.037 0.059 0.000 0.821 10 A CB 0.916 19.922 19.000 0.008 0.000 1.170 10 A HN 1.713 nan 8.150 nan 0.000 0.490 11 V N -0.242 119.688 119.914 0.026 0.000 3.483 11 V HA 0.438 4.558 4.120 -0.001 0.000 0.301 11 V C 0.329 176.429 176.094 0.010 0.000 1.389 11 V CA 0.780 63.085 62.300 0.009 0.000 1.101 11 V CB -1.590 30.241 31.823 0.015 0.000 0.971 11 V HN 1.306 nan 8.190 nan 0.000 0.434 12 S N -1.587 114.124 115.700 0.018 0.000 2.615 12 S HA 0.454 4.924 4.470 -0.001 0.000 0.269 12 S C 0.274 174.892 174.600 0.029 0.000 1.161 12 S CA 0.085 58.295 58.200 0.018 0.000 0.817 12 S CB 1.923 65.138 63.200 0.025 0.000 1.131 12 S HN 0.091 nan 8.310 nan 0.000 0.467 13 Q N 0.879 120.700 119.800 0.035 0.000 2.079 13 Q HA 0.212 4.551 4.340 -0.001 0.000 0.200 13 Q C -1.227 174.811 176.000 0.063 0.000 0.974 13 Q CA 2.019 57.855 55.803 0.056 0.000 0.840 13 Q CB -1.644 27.126 28.738 0.053 0.000 0.898 13 Q HN 0.638 nan 8.270 nan 0.000 0.430 14 P HA -0.133 nan 4.420 nan 0.000 0.216 14 P C 0.566 177.896 177.300 0.050 0.000 1.150 14 P CA 1.441 64.574 63.100 0.055 0.000 0.837 14 P CB 0.005 31.734 31.700 0.048 0.000 0.786 15 E N -0.602 119.621 120.200 0.037 0.000 2.072 15 E HA -0.120 4.229 4.350 -0.001 0.000 0.191 15 E C 2.080 178.674 176.600 -0.010 0.000 0.985 15 E CA 1.082 57.493 56.400 0.018 0.000 0.801 15 E CB -0.489 29.225 29.700 0.023 0.000 0.750 15 E HN 0.135 nan 8.360 nan 0.000 0.452 16 A N 0.994 123.803 122.820 -0.019 0.000 1.908 16 A HA -0.190 4.130 4.320 -0.001 0.000 0.218 16 A C 2.390 179.929 177.584 -0.076 0.000 1.181 16 A CA 1.967 53.926 52.037 -0.130 0.000 0.627 16 A CB -0.920 18.078 19.000 -0.004 0.000 0.818 16 A HN 0.171 nan 8.150 nan 0.000 0.445 17 T N -0.555 114.072 114.554 0.122 0.000 2.788 17 T HA -0.142 4.207 4.350 -0.001 0.000 0.268 17 T C 1.969 176.764 174.700 0.157 0.000 1.044 17 T CA 1.721 63.951 62.100 0.216 0.000 1.139 17 T CB -0.153 68.807 68.868 0.153 0.000 0.867 17 T HN 0.624 nan 8.240 nan 0.000 0.454 18 K N 0.147 120.607 120.400 0.100 0.000 2.057 18 K HA -0.079 4.240 4.320 -0.001 0.000 0.206 18 K C 2.680 179.361 176.600 0.135 0.000 1.050 18 K CA 1.119 57.492 56.287 0.143 0.000 0.935 18 K CB -0.506 32.054 32.500 0.101 0.000 0.715 18 K HN 0.356 nan 8.250 nan 0.000 0.439 19 c N 0.631 119.247 118.600 0.026 0.000 2.432 19 c HA -0.108 4.461 4.570 -0.001 0.000 0.277 19 c C 2.353 176.411 174.090 -0.054 0.000 1.249 19 c CA 0.663 56.997 56.329 0.009 0.000 1.725 19 c CB -1.279 41.128 42.510 -0.172 0.000 2.028 19 c HN 0.546 nan 8.230 nan 0.000 0.477 20 F N 1.289 121.258 119.950 0.031 0.000 2.171 20 F HA -0.108 4.419 4.527 -0.001 0.000 0.300 20 F C 2.614 178.358 175.800 -0.094 0.000 1.090 20 F CA 1.810 59.792 58.000 -0.030 0.000 1.293 20 F CB -1.014 37.976 39.000 -0.017 0.000 1.013 20 F HN 0.396 nan 8.300 nan 0.000 0.486 21 Q N -1.605 118.235 119.800 0.067 0.000 2.167 21 Q HA -0.230 4.109 4.340 -0.001 0.000 0.202 21 Q C 2.086 177.755 176.000 -0.552 0.000 0.970 21 Q CA 1.366 57.079 55.803 -0.150 0.000 0.855 21 Q CB -0.548 28.169 28.738 -0.036 0.000 0.911 21 Q HN 0.521 nan 8.270 nan 0.000 0.438 22 W N 2.147 122.977 121.300 -0.783 0.000 2.355 22 W HA -0.192 4.468 4.660 -0.000 0.000 0.309 22 W C 2.102 178.287 176.519 -0.558 0.000 1.206 22 W CA 1.673 58.419 57.345 -0.999 0.000 1.284 22 W CB -0.581 28.611 29.460 -0.446 0.000 1.145 22 W HN 0.175 nan 8.180 nan 0.000 0.502 23 Q N 0.681 120.344 119.800 -0.229 0.000 2.030 23 Q HA -0.283 4.056 4.340 -0.001 0.000 0.204 23 Q C 2.402 178.302 176.000 -0.167 0.000 0.986 23 Q CA 3.112 58.779 55.803 -0.227 0.000 0.843 23 Q CB -0.459 28.231 28.738 -0.079 0.000 0.904 23 Q HN 0.475 nan 8.270 nan 0.000 0.420 24 R N -0.430 119.987 120.500 -0.139 0.000 2.115 24 R HA -0.032 4.307 4.340 -0.001 0.000 0.230 24 R C 1.768 177.992 176.300 -0.126 0.000 1.111 24 R CA 1.458 57.493 56.100 -0.108 0.000 0.976 24 R CB -0.439 29.812 30.300 -0.080 0.000 0.870 24 R HN 0.288 nan 8.270 nan 0.000 0.445 25 N N 0.398 118.946 118.700 -0.253 0.000 2.216 25 N HA -0.041 4.699 4.740 -0.001 0.000 0.183 25 N C 1.726 177.255 175.510 0.032 0.000 1.017 25 N CA 1.246 54.158 53.050 -0.229 0.000 0.861 25 N CB -0.016 38.004 38.487 -0.777 0.000 0.986 25 N HN 0.229 nan 8.380 nan 0.000 0.428 26 M N 1.032 120.627 119.600 -0.008 0.000 2.117 26 M HA -0.073 4.407 4.480 -0.001 0.000 0.262 26 M C 2.005 178.342 176.300 0.061 0.000 1.065 26 M CA 1.157 56.533 55.300 0.127 0.000 1.114 26 M CB -0.999 31.578 32.600 -0.038 0.000 1.361 26 M HN 0.084 nan 8.290 nan 0.000 0.408 27 R N -0.572 119.924 120.500 -0.007 0.000 2.081 27 R HA -0.130 4.209 4.340 -0.001 0.000 0.235 27 R C 2.370 178.683 176.300 0.022 0.000 1.131 27 R CA 1.418 57.514 56.100 -0.006 0.000 0.960 27 R CB -0.347 29.936 30.300 -0.029 0.000 0.856 27 R HN 0.339 nan 8.270 nan 0.000 0.436 28 R N 1.004 121.528 120.500 0.039 0.000 2.081 28 R HA -0.104 4.236 4.340 -0.001 0.000 0.235 28 R C 1.786 178.131 176.300 0.075 0.000 1.131 28 R CA 1.774 57.908 56.100 0.056 0.000 0.960 28 R CB -0.051 30.291 30.300 0.071 0.000 0.856 28 R HN 0.258 nan 8.270 nan 0.000 0.436 29 V N -1.792 118.192 119.914 0.117 0.000 3.577 29 V HA 0.287 4.407 4.120 -0.001 0.000 0.294 29 V C -0.102 176.019 176.094 0.045 0.000 1.317 29 V CA -0.105 62.245 62.300 0.082 0.000 1.169 29 V CB -0.481 31.393 31.823 0.086 0.000 1.011 29 V HN 0.287 nan 8.190 nan 0.000 0.426 30 R N 0.577 121.101 120.500 0.040 0.000 3.416 30 R HA -0.125 4.214 4.340 -0.001 0.000 0.263 30 R C 0.578 176.888 176.300 0.017 0.000 1.053 30 R CA 0.989 57.101 56.100 0.020 0.000 0.705 30 R CB -2.121 28.186 30.300 0.011 0.000 1.124 30 R HN 0.915 nan 8.270 nan 0.000 0.444 31 G N -0.584 108.234 108.800 0.031 0.000 2.613 31 G HA2 0.690 4.649 3.960 -0.001 0.000 0.303 31 G HA3 0.690 4.649 3.960 -0.001 0.000 0.303 31 G C -2.358 172.545 174.900 0.004 0.000 1.312 31 G CA -1.502 43.612 45.100 0.025 0.000 1.036 31 G HN -0.003 nan 8.290 nan 0.000 0.513 32 P HA 0.159 nan 4.420 nan 0.000 0.264 32 P C -2.249 175.005 177.300 -0.076 0.000 1.183 32 P CA -0.434 62.647 63.100 -0.033 0.000 0.763 32 P CB 0.517 32.199 31.700 -0.030 0.000 0.807 33 P HA 0.131 nan 4.420 nan 0.000 0.279 33 P C -1.028 176.159 177.300 -0.187 0.000 1.239 33 P CA 0.039 63.066 63.100 -0.123 0.000 0.789 33 P CB 1.148 32.802 31.700 -0.076 0.000 0.933 34 V N 2.480 122.221 119.914 -0.287 0.000 2.709 34 V HA 0.567 4.686 4.120 -0.001 0.000 0.308 34 V C -0.339 175.607 176.094 -0.245 0.000 1.062 34 V CA -0.361 61.720 62.300 -0.365 0.000 0.901 34 V CB 2.219 33.524 31.823 -0.864 0.000 1.003 34 V HN 0.866 nan 8.190 nan 0.000 0.425 35 S N 5.295 120.913 115.700 -0.137 0.000 2.726 35 S HA 0.811 5.281 4.470 -0.001 0.000 0.308 35 S C -0.654 173.918 174.600 -0.047 0.000 1.115 35 S CA -0.730 57.439 58.200 -0.052 0.000 0.965 35 S CB 1.773 64.967 63.200 -0.010 0.000 1.145 35 S HN 0.946 nan 8.310 nan 0.000 0.532 36 c N 1.471 120.049 118.600 -0.037 0.000 2.498 36 c HA 0.736 5.305 4.570 -0.001 0.000 0.316 36 c C -0.828 173.225 174.090 -0.061 0.000 1.209 36 c CA -0.785 55.451 56.329 -0.156 0.000 1.518 36 c CB 0.497 42.582 42.510 -0.708 0.000 2.147 36 c HN 0.753 nan 8.230 nan 0.000 0.483 37 I N 3.130 123.671 120.570 -0.049 0.000 2.498 37 I HA 0.464 4.634 4.170 -0.001 0.000 0.290 37 I C -0.188 175.916 176.117 -0.021 0.000 1.032 37 I CA -0.399 60.895 61.300 -0.011 0.000 1.073 37 I CB 1.724 39.715 38.000 -0.016 0.000 1.251 37 I HN 0.593 nan 8.210 nan 0.000 0.426 38 K N 6.817 127.222 120.400 0.007 0.000 2.235 38 K HA 0.554 4.874 4.320 -0.001 0.000 0.266 38 K C -0.598 176.006 176.600 0.006 0.000 0.980 38 K CA -0.459 55.833 56.287 0.008 0.000 0.849 38 K CB 1.587 34.113 32.500 0.043 0.000 1.098 38 K HN 0.554 nan 8.250 nan 0.000 0.445 39 R N 1.745 122.242 120.500 -0.006 0.000 3.045 39 R HA 0.361 4.701 4.340 -0.001 0.000 0.245 39 R C -0.155 176.136 176.300 -0.016 0.000 1.333 39 R CA -0.601 55.490 56.100 -0.015 0.000 1.036 39 R CB 0.521 30.801 30.300 -0.033 0.000 1.340 39 R HN 0.574 nan 8.270 nan 0.000 0.488 40 D N -0.331 120.053 120.400 -0.027 0.000 2.469 40 D HA 0.122 4.761 4.640 -0.001 0.000 0.213 40 D C -0.170 176.105 176.300 -0.042 0.000 1.135 40 D CA 0.336 54.318 54.000 -0.030 0.000 0.834 40 D CB 0.798 41.581 40.800 -0.029 0.000 1.009 40 D HN 0.443 nan 8.370 nan 0.000 0.507 41 S N -0.727 114.938 115.700 -0.059 0.000 2.587 41 S HA 0.329 4.799 4.470 -0.001 0.000 0.269 41 S C -2.504 172.011 174.600 -0.142 0.000 1.154 41 S CA -0.896 57.248 58.200 -0.093 0.000 0.824 41 S CB 2.627 65.748 63.200 -0.131 0.000 1.118 41 S HN -0.316 nan 8.310 nan 0.000 0.462 42 P HA -0.082 nan 4.420 nan 0.000 0.216 42 P C 1.486 178.668 177.300 -0.197 0.000 1.150 42 P CA 0.915 63.853 63.100 -0.270 0.000 0.837 42 P CB -0.176 31.154 31.700 -0.616 0.000 0.786 43 I N 0.403 120.865 120.570 -0.181 0.000 2.226 43 I HA -0.203 3.967 4.170 -0.001 0.000 0.245 43 I C 2.561 178.579 176.117 -0.164 0.000 1.100 43 I CA 1.555 62.766 61.300 -0.148 0.000 1.374 43 I CB -1.569 36.384 38.000 -0.078 0.000 1.057 43 I HN 0.122 nan 8.210 nan 0.000 0.413 44 Q N -0.636 119.093 119.800 -0.118 0.000 2.167 44 Q HA -0.166 4.174 4.340 -0.001 0.000 0.202 44 Q C 2.540 178.479 176.000 -0.101 0.000 0.970 44 Q CA 1.438 57.189 55.803 -0.087 0.000 0.855 44 Q CB -0.132 28.569 28.738 -0.061 0.000 0.911 44 Q HN 0.497 nan 8.270 nan 0.000 0.438 45 c N 0.314 118.842 118.600 -0.120 0.000 2.466 45 c HA -0.039 4.531 4.570 -0.001 0.000 0.278 45 c C 2.569 176.563 174.090 -0.161 0.000 1.288 45 c CA 0.199 56.453 56.329 -0.125 0.000 1.722 45 c CB -0.698 41.740 42.510 -0.120 0.000 2.017 45 c HN 0.465 nan 8.230 nan 0.000 0.488 46 I N 0.634 121.076 120.570 -0.213 0.000 2.163 46 I HA -0.299 3.870 4.170 -0.001 0.000 0.243 46 I C 2.660 178.591 176.117 -0.311 0.000 1.085 46 I CA 1.668 62.789 61.300 -0.299 0.000 1.347 46 I CB -0.641 37.083 38.000 -0.459 0.000 1.044 46 I HN 0.495 nan 8.210 nan 0.000 0.408 47 Q N 0.648 120.269 119.800 -0.299 0.000 2.020 47 Q HA -0.190 4.150 4.340 -0.001 0.000 0.202 47 Q C 2.509 178.501 176.000 -0.012 0.000 0.982 47 Q CA 1.750 57.511 55.803 -0.070 0.000 0.838 47 Q CB -0.381 28.369 28.738 0.020 0.000 0.899 47 Q HN 0.569 nan 8.270 nan 0.000 0.423 48 A N 1.004 123.794 122.820 -0.049 0.000 1.948 48 A HA -0.217 4.103 4.320 -0.001 0.000 0.220 48 A C 2.040 179.598 177.584 -0.043 0.000 1.177 48 A CA 1.427 53.441 52.037 -0.038 0.000 0.636 48 A CB -0.727 18.242 19.000 -0.052 0.000 0.815 48 A HN 0.334 nan 8.150 nan 0.000 0.449 49 I N -0.700 119.828 120.570 -0.070 0.000 2.233 49 I HA -0.198 3.972 4.170 -0.001 0.000 0.243 49 I C 2.944 179.045 176.117 -0.027 0.000 1.093 49 I CA 0.916 62.173 61.300 -0.072 0.000 1.380 49 I CB -0.409 37.523 38.000 -0.114 0.000 1.067 49 I HN 0.339 nan 8.210 nan 0.000 0.413 50 A N 0.398 123.225 122.820 0.011 0.000 2.024 50 A HA -0.203 4.117 4.320 -0.001 0.000 0.220 50 A C 1.890 179.501 177.584 0.045 0.000 1.164 50 A CA 1.548 53.625 52.037 0.067 0.000 0.643 50 A CB -0.547 18.576 19.000 0.205 0.000 0.806 50 A HN 0.478 nan 8.150 nan 0.000 0.451 51 E N -0.146 120.074 120.200 0.034 0.000 2.403 51 E HA 0.066 4.416 4.350 -0.001 0.000 0.188 51 E C -0.260 176.342 176.600 0.003 0.000 1.056 51 E CA -0.364 56.049 56.400 0.021 0.000 0.892 51 E CB -0.123 29.592 29.700 0.025 0.000 1.049 51 E HN 0.474 nan 8.360 nan 0.000 0.465 52 N N 0.904 119.601 118.700 -0.005 0.000 2.708 52 N HA -0.242 4.497 4.740 -0.001 0.000 0.249 52 N C 0.333 175.834 175.510 -0.016 0.000 1.097 52 N CA 0.713 53.755 53.050 -0.014 0.000 0.710 52 N CB -0.486 37.996 38.487 -0.008 0.000 1.032 52 N HN 0.323 nan 8.380 nan 0.000 0.551 53 R N -0.549 119.939 120.500 -0.020 0.000 2.308 53 R HA 0.379 4.719 4.340 -0.001 0.000 0.202 53 R C 0.644 176.926 176.300 -0.031 0.000 0.898 53 R CA 0.902 56.991 56.100 -0.019 0.000 1.046 53 R CB 0.746 31.038 30.300 -0.013 0.000 1.026 53 R HN 0.259 nan 8.270 nan 0.000 0.512 54 A N -0.481 122.309 122.820 -0.051 0.000 2.602 54 A HA 0.394 4.714 4.320 -0.001 0.000 0.290 54 A C -1.054 176.469 177.584 -0.102 0.000 1.114 54 A CA -0.810 51.180 52.037 -0.079 0.000 0.683 54 A CB 1.310 20.247 19.000 -0.104 0.000 1.281 54 A HN -0.022 nan 8.150 nan 0.000 0.416 55 D N -0.662 119.651 120.400 -0.145 0.000 2.482 55 D HA 0.443 5.082 4.640 -0.001 0.000 0.251 55 D C 0.526 176.668 176.300 -0.262 0.000 1.073 55 D CA 1.383 55.290 54.000 -0.154 0.000 0.892 55 D CB 1.097 41.836 40.800 -0.102 0.000 1.202 55 D HN 0.861 nan 8.370 nan 0.000 0.496 56 A N 0.381 122.914 122.820 -0.479 0.000 2.587 56 A HA 0.685 5.005 4.320 -0.001 0.000 0.293 56 A C -1.580 175.323 177.584 -1.135 0.000 1.087 56 A CA -0.638 50.933 52.037 -0.777 0.000 0.692 56 A CB 2.451 20.846 19.000 -1.008 0.000 1.291 56 A HN -0.044 nan 8.150 nan 0.000 0.407 57 V N 0.234 119.659 119.914 -0.815 0.000 3.023 57 V HA 0.619 4.739 4.120 -0.001 0.000 0.294 57 V C -0.926 175.130 176.094 -0.064 0.000 1.324 57 V CA -0.207 61.814 62.300 -0.466 0.000 0.979 57 V CB 2.400 34.069 31.823 -0.256 0.000 1.093 57 V HN 1.154 nan 8.190 nan 0.000 0.434 58 T N 7.375 122.055 114.554 0.211 0.000 2.806 58 T HA 0.721 5.070 4.350 -0.001 0.000 0.290 58 T C -0.439 174.390 174.700 0.216 0.000 0.966 58 T CA -0.139 62.158 62.100 0.327 0.000 1.060 58 T CB 0.715 69.879 68.868 0.494 0.000 0.927 58 T HN 0.542 nan 8.240 nan 0.000 0.485 59 L N 2.059 123.401 121.223 0.198 0.000 2.371 59 L HA 0.524 4.864 4.340 -0.001 0.000 0.262 59 L C -0.026 176.858 176.870 0.024 0.000 1.006 59 L CA -1.321 53.592 54.840 0.122 0.000 0.818 59 L CB 2.092 44.236 42.059 0.142 0.000 1.354 59 L HN 0.551 nan 8.230 nan 0.000 0.415 60 D N 0.659 120.964 120.400 -0.157 0.000 2.357 60 D HA 0.166 4.806 4.640 -0.001 0.000 0.242 60 D C 1.310 177.691 176.300 0.135 0.000 1.153 60 D CA 0.554 54.306 54.000 -0.415 0.000 0.918 60 D CB 1.742 42.443 40.800 -0.166 0.000 1.181 60 D HN 0.599 nan 8.370 nan 0.000 0.435 61 G N 1.620 110.577 108.800 0.261 0.000 2.505 61 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.220 61 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.220 61 G C 1.413 176.451 174.900 0.230 0.000 1.145 61 G CA 0.918 46.200 45.100 0.302 0.000 0.761 61 G HN 0.642 nan 8.290 nan 0.000 0.571 62 G N 0.024 108.927 108.800 0.172 0.000 2.442 62 G HA2 -0.112 3.847 3.960 -0.001 0.000 0.219 62 G HA3 -0.112 3.847 3.960 -0.001 0.000 0.219 62 G C 1.504 176.325 174.900 -0.131 0.000 1.141 62 G CA 0.737 45.836 45.100 -0.001 0.000 0.763 62 G HN 0.419 nan 8.290 nan 0.000 0.554 63 F N 0.004 120.037 119.950 0.139 0.000 2.698 63 F HA 0.366 4.893 4.527 -0.001 0.000 0.295 63 F C 2.338 178.188 175.800 0.083 0.000 1.124 63 F CA -0.218 57.837 58.000 0.092 0.000 1.426 63 F CB 0.120 39.146 39.000 0.044 0.000 1.120 63 F HN 0.045 nan 8.300 nan 0.000 0.583 64 I N -0.952 119.764 120.570 0.244 0.000 2.252 64 I HA -0.328 3.842 4.170 -0.001 0.000 0.245 64 I C 2.413 178.626 176.117 0.160 0.000 1.102 64 I CA 1.334 62.741 61.300 0.179 0.000 1.385 64 I CB -0.379 37.749 38.000 0.213 0.000 1.064 64 I HN 0.149 nan 8.210 nan 0.000 0.414 65 Y N 2.061 122.408 120.300 0.079 0.000 2.097 65 Y HA -0.330 4.220 4.550 -0.001 0.000 0.282 65 Y C 2.452 178.375 175.900 0.039 0.000 1.152 65 Y CA 2.004 60.136 58.100 0.052 0.000 1.136 65 Y CB -0.269 38.202 38.460 0.017 0.000 0.975 65 Y HN 0.057 nan 8.280 nan 0.000 0.498 66 E N 0.359 120.570 120.200 0.019 0.000 2.070 66 E HA -0.222 4.128 4.350 -0.001 0.000 0.197 66 E C 2.308 178.896 176.600 -0.021 0.000 1.004 66 E CA 1.686 58.065 56.400 -0.035 0.000 0.805 66 E CB -0.706 29.006 29.700 0.020 0.000 0.744 66 E HN 0.555 nan 8.360 nan 0.000 0.451 67 A N -0.235 122.585 122.820 0.001 0.000 2.070 67 A HA -0.044 4.275 4.320 -0.001 0.000 0.220 67 A C 2.268 179.871 177.584 0.032 0.000 1.159 67 A CA 1.588 53.617 52.037 -0.012 0.000 0.656 67 A CB -0.798 18.189 19.000 -0.021 0.000 0.800 67 A HN 0.342 nan 8.150 nan 0.000 0.453 68 G N -0.874 107.905 108.800 -0.034 0.000 2.712 68 G HA2 0.282 4.242 3.960 -0.001 0.000 0.212 68 G HA3 0.282 4.242 3.960 -0.001 0.000 0.212 68 G C 0.691 175.552 174.900 -0.065 0.000 1.142 68 G CA -0.037 45.036 45.100 -0.045 0.000 0.789 68 G HN 0.413 nan 8.290 nan 0.000 0.535 69 L N 0.099 121.271 121.223 -0.085 0.000 2.479 69 L HA 0.606 4.945 4.340 -0.001 0.000 0.249 69 L C 0.892 177.738 176.870 -0.039 0.000 1.178 69 L CA -0.982 53.804 54.840 -0.089 0.000 0.811 69 L CB 0.766 42.745 42.059 -0.132 0.000 1.187 69 L HN 0.056 nan 8.230 nan 0.000 0.480 70 A N 1.047 123.801 122.820 -0.111 0.000 2.322 70 A HA 0.499 4.819 4.320 -0.001 0.000 0.269 70 A C -1.961 175.375 177.584 -0.414 0.000 1.094 70 A CA -1.005 50.914 52.037 -0.197 0.000 0.807 70 A CB -0.136 18.781 19.000 -0.138 0.000 1.047 70 A HN 0.608 nan 8.150 nan 0.000 0.487 71 P HA 0.277 nan 4.420 nan 0.000 0.211 71 P C -0.927 176.110 177.300 -0.439 0.000 1.856 71 P CA 0.204 63.039 63.100 -0.442 0.000 0.962 71 P CB -0.133 31.359 31.700 -0.347 0.000 1.785 72 Y N -0.066 120.212 120.300 -0.035 0.000 2.678 72 Y HA 0.251 4.800 4.550 -0.001 0.000 0.274 72 Y C 1.196 177.074 175.900 -0.038 0.000 1.114 72 Y CA -0.472 57.606 58.100 -0.036 0.000 1.274 72 Y CB -0.417 38.021 38.460 -0.036 0.000 1.438 72 Y HN -0.119 nan 8.280 nan 0.000 0.493 73 K N 1.577 122.046 120.400 0.116 0.000 3.730 73 K HA -0.180 4.140 4.320 -0.001 0.000 0.276 73 K C -1.063 175.562 176.600 0.042 0.000 0.904 73 K CA 0.194 56.509 56.287 0.046 0.000 0.741 73 K CB -1.699 30.808 32.500 0.012 0.000 1.542 73 K HN 0.271 nan 8.250 nan 0.000 0.446 74 L N 0.987 122.236 121.223 0.044 0.000 2.344 74 L HA 0.536 4.876 4.340 -0.001 0.000 0.272 74 L C 0.638 177.508 176.870 -0.000 0.000 1.035 74 L CA -0.857 53.990 54.840 0.011 0.000 0.807 74 L CB 1.490 43.543 42.059 -0.010 0.000 1.237 74 L HN 0.333 nan 8.230 nan 0.000 0.442 75 R N 1.865 122.358 120.500 -0.012 0.000 2.807 75 R HA 0.614 4.954 4.340 -0.001 0.000 0.276 75 R C -2.939 173.333 176.300 -0.047 0.000 0.979 75 R CA -1.908 54.183 56.100 -0.016 0.000 0.928 75 R CB 2.003 32.302 30.300 -0.003 0.000 1.191 75 R HN 0.231 nan 8.270 nan 0.000 0.471 76 P HA -0.002 nan 4.420 nan 0.000 0.276 76 P C 0.554 177.793 177.300 -0.100 0.000 1.235 76 P CA -0.364 62.627 63.100 -0.182 0.000 0.772 76 P CB 1.585 32.966 31.700 -0.532 0.000 0.871 77 V N 0.581 120.475 119.914 -0.034 0.000 3.379 77 V HA 0.612 4.732 4.120 -0.001 0.000 0.249 77 V C 0.582 176.722 176.094 0.077 0.000 1.184 77 V CA 0.549 62.861 62.300 0.021 0.000 1.106 77 V CB -0.331 31.527 31.823 0.059 0.000 0.826 77 V HN 0.609 nan 8.190 nan 0.000 0.465 78 A N 0.146 123.048 122.820 0.137 0.000 2.488 78 A HA 0.917 5.236 4.320 -0.001 0.000 0.295 78 A C -0.473 177.297 177.584 0.310 0.000 1.045 78 A CA 0.044 52.248 52.037 0.278 0.000 0.703 78 A CB 1.367 20.623 19.000 0.428 0.000 1.271 78 A HN 1.257 nan 8.150 nan 0.000 0.400 79 A N 1.716 124.740 122.820 0.340 0.000 2.306 79 A HA 0.714 5.034 4.320 -0.001 0.000 0.330 79 A C 0.022 177.797 177.584 0.318 0.000 1.146 79 A CA -0.499 51.745 52.037 0.345 0.000 0.827 79 A CB 0.372 19.603 19.000 0.385 0.000 1.178 79 A HN 0.810 nan 8.150 nan 0.000 0.490 80 E N 0.191 120.494 120.200 0.172 0.000 2.366 80 E HA 0.392 4.741 4.350 -0.001 0.000 0.266 80 E C -0.911 175.336 176.600 -0.588 0.000 1.051 80 E CA -0.317 55.965 56.400 -0.197 0.000 0.884 80 E CB 1.236 30.799 29.700 -0.228 0.000 1.006 80 E HN 0.339 nan 8.360 nan 0.000 0.417 81 V N 3.445 122.948 119.914 -0.684 0.000 2.459 81 V HA 0.273 4.393 4.120 -0.001 0.000 0.295 81 V C -0.856 174.812 176.094 -0.711 0.000 1.029 81 V CA -0.557 61.382 62.300 -0.603 0.000 0.874 81 V CB 0.280 31.907 31.823 -0.326 0.000 0.985 81 V HN 0.531 nan 8.190 nan 0.000 0.438 82 Y N 1.781 121.949 120.300 -0.221 0.000 2.772 82 Y HA 0.892 5.442 4.550 -0.000 0.000 0.324 82 Y C 1.113 176.891 175.900 -0.203 0.000 1.169 82 Y CA -0.112 57.838 58.100 -0.251 0.000 1.198 82 Y CB 0.610 38.929 38.460 -0.235 0.000 1.402 82 Y HN 0.909 nan 8.280 nan 0.000 0.577 83 G N 0.094 108.902 108.800 0.013 0.000 2.498 83 G HA2 -0.054 3.906 3.960 -0.001 0.000 0.251 83 G HA3 -0.054 3.906 3.960 -0.001 0.000 0.251 83 G C -0.259 174.597 174.900 -0.074 0.000 1.170 83 G CA -0.133 44.945 45.100 -0.037 0.000 0.944 83 G HN 1.219 nan 8.290 nan 0.000 0.567 84 T N -2.770 111.745 114.554 -0.066 0.000 2.930 84 T HA 0.735 5.085 4.350 -0.001 0.000 0.290 84 T C 0.935 175.595 174.700 -0.067 0.000 1.052 84 T CA 0.501 62.557 62.100 -0.073 0.000 1.017 84 T CB 2.243 71.075 68.868 -0.060 0.000 1.137 84 T HN 0.646 nan 8.240 nan 0.000 0.511 85 E N -0.026 120.135 120.200 -0.065 0.000 2.204 85 E HA -0.104 4.246 4.350 -0.001 0.000 0.195 85 E C 2.111 178.691 176.600 -0.035 0.000 0.990 85 E CA 0.831 57.199 56.400 -0.053 0.000 0.821 85 E CB -0.008 29.664 29.700 -0.047 0.000 0.750 85 E HN 0.528 nan 8.360 nan 0.000 0.477 86 R N 0.029 120.510 120.500 -0.032 0.000 2.161 86 R HA 0.019 4.359 4.340 -0.001 0.000 0.213 86 R C 0.768 177.058 176.300 -0.016 0.000 1.055 86 R CA 0.599 56.686 56.100 -0.022 0.000 0.996 86 R CB 0.226 30.513 30.300 -0.022 0.000 0.901 86 R HN -0.075 nan 8.270 nan 0.000 0.456 87 Q N 0.312 120.100 119.800 -0.021 0.000 3.484 87 Q HA 0.222 4.561 4.340 -0.001 0.000 0.255 87 Q C -2.625 173.364 176.000 -0.018 0.000 0.909 87 Q CA -2.030 53.768 55.803 -0.010 0.000 0.774 87 Q CB 1.525 30.261 28.738 -0.004 0.000 1.431 87 Q HN -0.017 nan 8.270 nan 0.000 0.423 88 P HA 0.380 nan 4.420 nan 0.000 0.279 88 P C -1.007 176.268 177.300 -0.042 0.000 1.252 88 P CA -0.395 62.675 63.100 -0.049 0.000 0.811 88 P CB 1.211 32.878 31.700 -0.055 0.000 1.035 89 R N -1.279 119.169 120.500 -0.087 0.000 2.643 89 R HA 0.543 4.882 4.340 -0.001 0.000 0.269 89 R C -0.418 175.788 176.300 -0.157 0.000 1.037 89 R CA -0.814 55.211 56.100 -0.125 0.000 0.894 89 R CB 0.310 30.430 30.300 -0.300 0.000 1.238 89 R HN 0.351 nan 8.270 nan 0.000 0.459 90 T N -1.195 113.326 114.554 -0.055 0.000 3.240 90 T HA 0.264 4.614 4.350 -0.001 0.000 0.248 90 T C 0.008 174.789 174.700 0.135 0.000 0.929 90 T CA -0.427 61.666 62.100 -0.011 0.000 0.939 90 T CB -0.828 68.079 68.868 0.065 0.000 1.114 90 T HN 0.782 nan 8.240 nan 0.000 0.558 91 H N -0.988 118.172 119.070 0.151 0.000 3.037 91 H HA 0.508 5.063 4.556 -0.001 0.000 0.336 91 H C -1.837 173.621 175.328 0.217 0.000 1.323 91 H CA -1.201 54.928 56.048 0.134 0.000 1.159 91 H CB 0.792 30.483 29.762 -0.119 0.000 1.882 91 H HN 0.241 nan 8.280 nan 0.000 0.535 92 Y N -0.359 119.927 120.300 -0.023 0.000 2.876 92 Y HA 0.710 5.260 4.550 -0.001 0.000 0.317 92 Y C -1.849 173.859 175.900 -0.320 0.000 1.369 92 Y CA -1.665 56.324 58.100 -0.185 0.000 1.101 92 Y CB 0.727 39.022 38.460 -0.274 0.000 1.346 92 Y HN 0.488 nan 8.280 nan 0.000 0.505 93 Y N 0.393 120.682 120.300 -0.019 0.000 2.376 93 Y HA 0.741 5.290 4.550 -0.001 0.000 0.340 93 Y C -0.129 175.777 175.900 0.009 0.000 0.965 93 Y CA -1.480 56.565 58.100 -0.092 0.000 1.078 93 Y CB 2.023 40.425 38.460 -0.097 0.000 1.193 93 Y HN 0.885 nan 8.280 nan 0.000 0.452 94 A N 3.390 126.304 122.820 0.156 0.000 2.302 94 A HA 0.676 4.996 4.320 -0.001 0.000 0.295 94 A C -0.232 177.512 177.584 0.267 0.000 1.235 94 A CA -0.409 51.752 52.037 0.206 0.000 0.876 94 A CB -0.429 18.660 19.000 0.148 0.000 1.133 94 A HN 0.720 nan 8.150 nan 0.000 0.533 95 V N -0.729 119.332 119.914 0.244 0.000 3.158 95 V HA 0.961 5.081 4.120 -0.001 0.000 0.315 95 V C 0.093 176.313 176.094 0.210 0.000 1.148 95 V CA -0.611 61.823 62.300 0.223 0.000 1.042 95 V CB 1.676 33.593 31.823 0.156 0.000 1.101 95 V HN 1.467 nan 8.190 nan 0.000 0.448 96 A N 1.467 124.382 122.820 0.158 0.000 2.360 96 A HA 0.767 5.087 4.320 -0.001 0.000 0.309 96 A C -0.592 176.976 177.584 -0.026 0.000 1.311 96 A CA -0.511 51.557 52.037 0.052 0.000 0.805 96 A CB 0.589 19.687 19.000 0.163 0.000 1.144 96 A HN 1.088 nan 8.150 nan 0.000 0.486 97 V N 3.486 123.348 119.914 -0.086 0.000 2.465 97 V HA 0.579 4.699 4.120 -0.001 0.000 0.279 97 V C 0.438 176.539 176.094 0.011 0.000 1.045 97 V CA -0.176 62.103 62.300 -0.034 0.000 0.938 97 V CB 1.010 32.784 31.823 -0.081 0.000 0.986 97 V HN 0.957 nan 8.190 nan 0.000 0.467 98 V N 1.951 121.913 119.914 0.081 0.000 3.167 98 V HA 0.666 4.786 4.120 -0.001 0.000 0.310 98 V C -0.593 175.608 176.094 0.178 0.000 1.207 98 V CA -1.360 61.002 62.300 0.103 0.000 1.059 98 V CB 2.108 33.915 31.823 -0.026 0.000 1.079 98 V HN 0.703 nan 8.190 nan 0.000 0.446 99 K N 1.337 121.794 120.400 0.095 0.000 2.205 99 K HA 0.368 4.688 4.320 -0.001 0.000 0.279 99 K C -0.253 176.264 176.600 -0.139 0.000 1.027 99 K CA -0.504 55.740 56.287 -0.071 0.000 0.932 99 K CB 1.395 33.841 32.500 -0.090 0.000 1.032 99 K HN 0.747 nan 8.250 nan 0.000 0.466 100 K N 0.575 120.854 120.400 -0.201 0.000 2.355 100 K HA 0.030 4.349 4.320 -0.001 0.000 0.270 100 K C 0.729 177.246 176.600 -0.138 0.000 1.003 100 K CA 1.087 57.280 56.287 -0.157 0.000 0.957 100 K CB 0.396 32.807 32.500 -0.148 0.000 0.939 100 K HN 0.787 nan 8.250 nan 0.000 0.482 101 G N 1.910 110.640 108.800 -0.117 0.000 2.278 101 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.210 101 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.210 101 G C 0.335 175.188 174.900 -0.077 0.000 1.000 101 G CA -0.203 44.844 45.100 -0.087 0.000 0.635 101 G HN 0.951 nan 8.290 nan 0.000 0.495 102 G N 0.057 108.787 108.800 -0.116 0.000 2.504 102 G HA2 0.585 4.545 3.960 -0.001 0.000 0.288 102 G HA3 0.585 4.545 3.960 -0.001 0.000 0.288 102 G C 1.034 175.828 174.900 -0.177 0.000 1.182 102 G CA 1.009 46.043 45.100 -0.109 0.000 0.894 102 G HN 1.303 nan 8.290 nan 0.000 0.521 103 S N -0.729 114.916 115.700 -0.092 0.000 2.526 103 S HA 0.204 4.674 4.470 -0.001 0.000 0.220 103 S C 0.628 175.187 174.600 -0.068 0.000 1.017 103 S CA -0.495 57.658 58.200 -0.079 0.000 0.930 103 S CB -0.296 62.903 63.200 -0.001 0.000 0.856 103 S HN 0.693 nan 8.310 nan 0.000 0.497 104 F N 2.785 122.730 119.950 -0.009 0.000 2.506 104 F HA 0.649 5.176 4.527 -0.001 0.000 0.351 104 F C 0.372 176.170 175.800 -0.002 0.000 1.136 104 F CA -0.706 57.289 58.000 -0.008 0.000 1.298 104 F CB 0.367 39.360 39.000 -0.011 0.000 1.145 104 F HN -0.043 nan 8.300 nan 0.000 0.593 105 Q N 2.563 122.458 119.800 0.158 0.000 2.576 105 Q HA 0.292 4.632 4.340 -0.001 0.000 0.249 105 Q C 0.975 177.075 176.000 0.166 0.000 1.041 105 Q CA -0.888 54.964 55.803 0.081 0.000 0.928 105 Q CB 1.266 30.033 28.738 0.048 0.000 1.302 105 Q HN 0.906 nan 8.270 nan 0.000 0.504 106 L N 1.644 122.936 121.223 0.115 0.000 2.127 106 L HA -0.197 4.142 4.340 -0.001 0.000 0.211 106 L C 1.336 178.179 176.870 -0.044 0.000 1.089 106 L CA 2.248 57.157 54.840 0.116 0.000 0.757 106 L CB -0.512 41.625 42.059 0.129 0.000 0.899 106 L HN 0.775 nan 8.230 nan 0.000 0.434 107 N N -1.733 116.923 118.700 -0.072 0.000 2.383 107 N HA -0.041 4.698 4.740 -0.001 0.000 0.192 107 N C 0.177 175.513 175.510 -0.290 0.000 1.141 107 N CA 0.219 53.068 53.050 -0.335 0.000 0.851 107 N CB -0.002 38.546 38.487 0.102 0.000 0.976 107 N HN 0.456 nan 8.380 nan 0.000 0.465 108 E N 0.597 120.741 120.200 -0.094 0.000 3.646 108 E HA 0.188 4.538 4.350 -0.001 0.000 0.211 108 E C 0.151 176.720 176.600 -0.052 0.000 1.034 108 E CA -0.129 56.254 56.400 -0.029 0.000 1.341 108 E CB 0.500 30.247 29.700 0.079 0.000 1.202 108 E HN 0.387 nan 8.360 nan 0.000 0.447 109 L N 0.275 121.450 121.223 -0.080 0.000 2.607 109 L HA 0.109 4.448 4.340 -0.001 0.000 0.228 109 L C 1.157 177.749 176.870 -0.463 0.000 1.123 109 L CA 0.026 54.815 54.840 -0.087 0.000 0.890 109 L CB 0.217 42.450 42.059 0.290 0.000 1.103 109 L HN 0.280 nan 8.230 nan 0.000 0.468 110 Q N 1.275 120.667 119.800 -0.680 0.000 2.286 110 Q HA 0.031 4.370 4.340 -0.001 0.000 0.290 110 Q C 1.121 176.776 176.000 -0.575 0.000 1.049 110 Q CA 1.367 56.512 55.803 -1.097 0.000 0.923 110 Q CB 0.861 29.284 28.738 -0.524 0.000 1.183 110 Q HN 0.456 nan 8.270 nan 0.000 0.383 111 G N 3.284 111.768 108.800 -0.526 0.000 2.205 111 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.261 111 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.261 111 G C 0.253 175.064 174.900 -0.148 0.000 0.980 111 G CA 0.413 45.368 45.100 -0.241 0.000 0.632 111 G HN 0.518 nan 8.290 nan 0.000 0.533 112 L N -0.347 120.787 121.223 -0.148 0.000 2.488 112 L HA 0.555 4.894 4.340 -0.001 0.000 0.249 112 L C 0.832 177.735 176.870 0.054 0.000 1.151 112 L CA -0.622 54.156 54.840 -0.103 0.000 0.806 112 L CB 0.493 42.393 42.059 -0.264 0.000 1.261 112 L HN 0.008 nan 8.230 nan 0.000 0.484 113 K N 0.331 120.702 120.400 -0.049 0.000 2.182 113 K HA 0.410 4.730 4.320 -0.001 0.000 0.262 113 K C -0.752 175.725 176.600 -0.205 0.000 0.957 113 K CA -0.419 55.831 56.287 -0.062 0.000 0.842 113 K CB 1.849 34.320 32.500 -0.048 0.000 1.099 113 K HN 0.670 nan 8.250 nan 0.000 0.438 114 S N 0.419 115.932 115.700 -0.312 0.000 2.566 114 S HA 0.577 5.046 4.470 -0.001 0.000 0.298 114 S C -0.573 173.924 174.600 -0.173 0.000 1.083 114 S CA -0.857 57.082 58.200 -0.435 0.000 0.978 114 S CB 1.098 63.744 63.200 -0.923 0.000 1.073 114 S HN 0.602 nan 8.310 nan 0.000 0.491 115 c N 3.133 121.563 118.600 -0.284 0.000 2.340 115 c HA 0.667 5.237 4.570 -0.001 0.000 0.323 115 c C -0.254 173.743 174.090 -0.155 0.000 1.260 115 c CA -0.578 55.675 56.329 -0.126 0.000 1.464 115 c CB -0.350 42.031 42.510 -0.215 0.000 2.156 115 c HN 0.915 nan 8.230 nan 0.000 0.476 116 H N 0.959 120.115 119.070 0.144 0.000 2.622 116 H HA 0.264 4.820 4.556 -0.001 0.000 0.363 116 H C 0.907 176.310 175.328 0.125 0.000 1.151 116 H CA -0.100 56.089 56.048 0.235 0.000 1.184 116 H CB 2.031 32.005 29.762 0.354 0.000 1.643 116 H HN 0.699 nan 8.280 nan 0.000 0.531 117 T N -0.058 114.597 114.554 0.168 0.000 2.833 117 T HA 0.117 4.466 4.350 -0.001 0.000 0.269 117 T C 0.986 175.643 174.700 -0.073 0.000 1.054 117 T CA 0.742 62.791 62.100 -0.085 0.000 1.135 117 T CB 0.127 68.816 68.868 -0.298 0.000 0.869 117 T HN 0.825 nan 8.240 nan 0.000 0.466 118 G N 0.316 109.208 108.800 0.154 0.000 2.358 118 G HA2 0.400 4.360 3.960 -0.001 0.000 0.301 118 G HA3 0.400 4.360 3.960 -0.001 0.000 0.301 118 G C -1.656 173.425 174.900 0.302 0.000 1.539 118 G CA -0.791 44.458 45.100 0.248 0.000 0.893 118 G HN 0.444 nan 8.290 nan 0.000 0.636 119 L N 1.273 122.610 121.223 0.190 0.000 2.499 119 L HA 0.535 4.875 4.340 -0.001 0.000 0.273 119 L C 1.645 178.429 176.870 -0.145 0.000 1.195 119 L CA 1.179 55.809 54.840 -0.350 0.000 0.882 119 L CB -0.207 41.607 42.059 -0.409 0.000 1.133 119 L HN 0.883 nan 8.230 nan 0.000 0.483 120 R N 1.321 121.583 120.500 -0.397 0.000 3.963 120 R HA -0.165 4.174 4.340 -0.001 0.000 0.394 120 R C -0.118 176.217 176.300 0.058 0.000 1.131 120 R CA 0.748 56.782 56.100 -0.110 0.000 1.059 120 R CB -0.913 29.183 30.300 -0.340 0.000 1.614 120 R HN 0.626 nan 8.270 nan 0.000 0.546 121 R N -0.006 120.667 120.500 0.289 0.000 2.560 121 R HA 0.183 4.522 4.340 -0.001 0.000 0.270 121 R C 1.303 177.768 176.300 0.275 0.000 1.074 121 R CA 0.036 56.334 56.100 0.330 0.000 1.140 121 R CB 0.603 31.092 30.300 0.314 0.000 1.073 121 R HN -0.017 nan 8.270 nan 0.000 0.527 122 T N 1.729 116.436 114.554 0.256 0.000 2.520 122 T HA -0.198 4.151 4.350 -0.001 0.000 0.258 122 T C 1.777 176.603 174.700 0.210 0.000 1.125 122 T CA 2.073 64.304 62.100 0.218 0.000 1.206 122 T CB -0.242 68.781 68.868 0.259 0.000 0.864 122 T HN 0.727 nan 8.240 nan 0.000 0.400 123 A N 1.011 124.002 122.820 0.285 0.000 1.969 123 A HA 0.180 4.500 4.320 -0.001 0.000 0.218 123 A C 2.497 180.243 177.584 0.271 0.000 1.169 123 A CA 1.731 53.937 52.037 0.281 0.000 0.635 123 A CB -1.123 18.137 19.000 0.433 0.000 0.810 123 A HN 0.555 nan 8.150 nan 0.000 0.445 124 G N -3.082 105.882 108.800 0.272 0.000 2.623 124 G HA2 0.039 3.999 3.960 -0.001 0.000 0.214 124 G HA3 0.039 3.999 3.960 -0.001 0.000 0.214 124 G C 1.120 176.316 174.900 0.494 0.000 1.138 124 G CA 0.882 46.187 45.100 0.342 0.000 0.794 124 G HN 0.635 nan 8.290 nan 0.000 0.535 125 W N -0.433 120.940 121.300 0.122 0.000 5.384 125 W HA 0.027 4.687 4.660 -0.001 0.000 0.169 125 W C 1.244 177.736 176.519 -0.045 0.000 2.358 125 W CA 0.234 57.609 57.345 0.050 0.000 2.043 125 W CB -0.419 29.065 29.460 0.040 0.000 0.884 125 W HN 0.043 nan 8.180 nan 0.000 1.055 126 N N 1.590 120.368 118.700 0.130 0.000 2.060 126 N HA -0.182 4.557 4.740 -0.001 0.000 0.195 126 N C 1.526 176.950 175.510 -0.144 0.000 1.028 126 N CA 2.378 55.403 53.050 -0.041 0.000 0.861 126 N CB -0.933 37.570 38.487 0.027 0.000 1.029 126 N HN 0.037 nan 8.380 nan 0.000 0.428 127 V N 2.446 122.314 119.914 -0.077 0.000 2.255 127 V HA -0.105 4.014 4.120 -0.001 0.000 0.243 127 V C -0.587 175.406 176.094 -0.168 0.000 1.038 127 V CA 1.716 63.966 62.300 -0.083 0.000 1.008 127 V CB -1.345 30.478 31.823 0.000 0.000 0.645 127 V HN 0.281 nan 8.190 nan 0.000 0.449 128 P HA -0.143 nan 4.420 nan 0.000 0.216 128 P C 1.760 178.771 177.300 -0.481 0.000 1.153 128 P CA 1.585 64.394 63.100 -0.484 0.000 0.848 128 P CB -0.066 30.950 31.700 -1.141 0.000 0.787 129 I N 0.179 120.393 120.570 -0.593 0.000 2.315 129 I HA -0.082 4.087 4.170 -0.001 0.000 0.248 129 I C 2.721 178.578 176.117 -0.434 0.000 1.117 129 I CA 1.597 62.509 61.300 -0.647 0.000 1.404 129 I CB -2.292 35.041 38.000 -1.113 0.000 1.071 129 I HN 0.015 nan 8.210 nan 0.000 0.419 130 G N 0.435 109.031 108.800 -0.340 0.000 2.418 130 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.217 130 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.217 130 G C 1.670 176.477 174.900 -0.155 0.000 1.158 130 G CA 1.304 46.275 45.100 -0.215 0.000 0.771 130 G HN 0.334 nan 8.290 nan 0.000 0.545 131 T N 1.259 115.730 114.554 -0.138 0.000 2.821 131 T HA 0.002 4.351 4.350 -0.001 0.000 0.267 131 T C 2.224 176.913 174.700 -0.019 0.000 1.046 131 T CA 0.701 62.766 62.100 -0.059 0.000 1.139 131 T CB -0.132 68.725 68.868 -0.019 0.000 0.871 131 T HN 0.149 nan 8.240 nan 0.000 0.454 132 L N 0.270 121.447 121.223 -0.078 0.000 2.558 132 L HA 0.151 4.491 4.340 -0.001 0.000 0.225 132 L C 2.592 179.380 176.870 -0.137 0.000 1.128 132 L CA -0.032 54.803 54.840 -0.008 0.000 0.868 132 L CB -0.296 41.632 42.059 -0.218 0.000 1.006 132 L HN 0.022 nan 8.230 nan 0.000 0.454 133 R N 0.915 121.304 120.500 -0.185 0.000 2.159 133 R HA -0.211 4.129 4.340 -0.001 0.000 0.252 133 R C -0.255 175.937 176.300 -0.181 0.000 1.144 133 R CA 1.979 57.979 56.100 -0.166 0.000 0.961 133 R CB -1.989 28.256 30.300 -0.093 0.000 0.877 133 R HN 0.317 nan 8.270 nan 0.000 0.444 134 P HA -0.131 nan 4.420 nan 0.000 0.218 134 P C 0.904 177.919 177.300 -0.475 0.000 1.146 134 P CA 1.332 64.182 63.100 -0.416 0.000 0.813 134 P CB -0.166 31.167 31.700 -0.611 0.000 0.778 135 F N -2.033 117.800 119.950 -0.195 0.000 2.664 135 F HA 0.112 4.639 4.527 -0.000 0.000 0.296 135 F C 1.377 177.023 175.800 -0.258 0.000 1.125 135 F CA -0.121 57.761 58.000 -0.197 0.000 1.444 135 F CB -0.468 38.376 39.000 -0.260 0.000 1.114 135 F HN -0.212 nan 8.300 nan 0.000 0.576 136 L N 0.679 121.785 121.223 -0.196 0.000 2.468 136 L HA 0.185 4.525 4.340 -0.001 0.000 0.254 136 L C 0.085 176.970 176.870 0.026 0.000 1.171 136 L CA -0.417 54.342 54.840 -0.135 0.000 0.809 136 L CB 0.428 42.378 42.059 -0.182 0.000 1.155 136 L HN 0.072 nan 8.230 nan 0.000 0.473 137 D N -1.871 118.585 120.400 0.092 0.000 2.892 137 D HA 0.076 4.715 4.640 -0.001 0.000 0.291 137 D C -0.527 175.874 176.300 0.168 0.000 1.341 137 D CA -0.486 53.577 54.000 0.105 0.000 0.844 137 D CB -0.056 40.804 40.800 0.100 0.000 1.093 137 D HN 0.283 nan 8.370 nan 0.000 0.480 138 W N 2.497 123.774 121.300 -0.037 0.000 2.308 138 W HA 0.278 4.938 4.660 -0.001 0.000 0.324 138 W C 0.824 177.331 176.519 -0.021 0.000 1.387 138 W CA -0.486 56.842 57.345 -0.028 0.000 1.250 138 W CB 0.981 30.409 29.460 -0.054 0.000 1.257 138 W HN 0.107 nan 8.180 nan 0.000 0.554 139 T N 3.915 118.369 114.554 -0.165 0.000 3.206 139 T HA 0.443 4.792 4.350 -0.001 0.000 0.253 139 T C 0.927 175.251 174.700 -0.627 0.000 1.042 139 T CA 0.130 62.049 62.100 -0.302 0.000 0.931 139 T CB -0.794 68.007 68.868 -0.112 0.000 1.029 139 T HN 1.162 nan 8.240 nan 0.000 0.564 140 G N 2.290 110.171 108.800 -1.531 0.000 2.894 140 G HA2 -0.110 3.850 3.960 -0.001 0.000 0.247 140 G HA3 -0.110 3.850 3.960 -0.001 0.000 0.247 140 G C -2.758 171.784 174.900 -0.596 0.000 1.442 140 G CA -1.052 43.092 45.100 -1.593 0.000 0.897 140 G HN 0.418 nan 8.290 nan 0.000 0.550 141 P HA 0.129 nan 4.420 nan 0.000 0.267 141 P C -1.122 176.157 177.300 -0.036 0.000 1.195 141 P CA -0.074 63.027 63.100 0.002 0.000 0.773 141 P CB 0.291 32.007 31.700 0.027 0.000 0.837 142 P HA -0.001 nan 4.420 nan 0.000 0.245 142 P C 0.112 177.509 177.300 0.161 0.000 1.212 142 P CA 0.470 63.624 63.100 0.090 0.000 0.774 142 P CB 0.278 32.019 31.700 0.067 0.000 0.999 143 E N 3.145 123.458 120.200 0.188 0.000 2.351 143 E HA 0.109 4.458 4.350 -0.001 0.000 0.266 143 E C -1.887 174.992 176.600 0.466 0.000 1.031 143 E CA -2.123 54.457 56.400 0.299 0.000 0.911 143 E CB 0.499 30.378 29.700 0.298 0.000 0.986 143 E HN 0.167 nan 8.360 nan 0.000 0.446 144 P HA -0.059 nan 4.420 nan 0.000 0.271 144 P C 0.683 177.993 177.300 0.017 0.000 1.216 144 P CA -0.091 63.136 63.100 0.212 0.000 0.771 144 P CB 0.914 32.754 31.700 0.234 0.000 0.864 145 I N 3.304 123.698 120.570 -0.294 0.000 2.315 145 I HA -0.286 3.884 4.170 -0.001 0.000 0.251 145 I C 1.831 177.700 176.117 -0.414 0.000 1.125 145 I CA 1.795 62.609 61.300 -0.809 0.000 1.392 145 I CB -0.652 36.787 38.000 -0.935 0.000 1.065 145 I HN 0.314 nan 8.210 nan 0.000 0.424 146 E N 0.741 120.723 120.200 -0.363 0.000 2.130 146 E HA -0.221 4.129 4.350 -0.001 0.000 0.196 146 E C 2.280 178.635 176.600 -0.407 0.000 0.998 146 E CA 1.539 57.630 56.400 -0.516 0.000 0.806 146 E CB -0.560 28.269 29.700 -1.451 0.000 0.738 146 E HN 0.650 nan 8.360 nan 0.000 0.459 147 A N 0.999 123.681 122.820 -0.231 0.000 1.902 147 A HA -0.116 4.204 4.320 -0.001 0.000 0.217 147 A C 2.369 180.017 177.584 0.107 0.000 1.181 147 A CA 1.844 53.958 52.037 0.129 0.000 0.623 147 A CB -0.808 18.358 19.000 0.275 0.000 0.818 147 A HN 0.308 nan 8.150 nan 0.000 0.443 148 A N -0.662 122.185 122.820 0.045 0.000 1.898 148 A HA 0.059 4.378 4.320 -0.001 0.000 0.216 148 A C 2.194 179.801 177.584 0.038 0.000 1.181 148 A CA 1.625 53.701 52.037 0.064 0.000 0.620 148 A CB -0.835 18.194 19.000 0.048 0.000 0.819 148 A HN 0.387 nan 8.150 nan 0.000 0.442 149 V N -0.062 119.838 119.914 -0.023 0.000 2.407 149 V HA -0.228 3.892 4.120 -0.001 0.000 0.248 149 V C 2.964 179.191 176.094 0.221 0.000 1.055 149 V CA 1.810 64.149 62.300 0.065 0.000 1.049 149 V CB -1.158 30.709 31.823 0.074 0.000 0.662 149 V HN 0.588 nan 8.190 nan 0.000 0.455 150 A N -0.325 122.604 122.820 0.181 0.000 2.067 150 A HA -0.143 4.176 4.320 -0.001 0.000 0.219 150 A C 2.357 180.058 177.584 0.196 0.000 1.158 150 A CA 1.270 53.439 52.037 0.220 0.000 0.661 150 A CB -0.378 18.762 19.000 0.233 0.000 0.801 150 A HN 0.525 nan 8.150 nan 0.000 0.452 151 R N -2.563 118.040 120.500 0.172 0.000 2.210 151 R HA 0.125 4.465 4.340 -0.001 0.000 0.203 151 R C 1.714 178.094 176.300 0.134 0.000 1.010 151 R CA 0.731 56.917 56.100 0.144 0.000 1.008 151 R CB -0.200 30.183 30.300 0.138 0.000 0.923 151 R HN 0.575 nan 8.270 nan 0.000 0.469 152 F N 0.799 120.723 119.950 -0.044 0.000 2.094 152 F HA 0.087 4.614 4.527 -0.000 0.000 0.291 152 F C 0.364 176.052 175.800 -0.187 0.000 1.109 152 F CA 0.607 58.495 58.000 -0.186 0.000 1.221 152 F CB -0.004 38.763 39.000 -0.389 0.000 1.014 152 F HN -0.289 nan 8.300 nan 0.000 0.473 153 F N 1.058 121.052 119.950 0.072 0.000 2.399 153 F HA 0.193 4.720 4.527 -0.001 0.000 0.342 153 F C 1.848 177.643 175.800 -0.008 0.000 1.106 153 F CA -0.125 57.858 58.000 -0.028 0.000 1.196 153 F CB 0.792 39.887 39.000 0.158 0.000 1.163 153 F HN 0.020 nan 8.300 nan 0.000 0.547 154 S N 1.653 117.437 115.700 0.141 0.000 2.382 154 S HA 0.226 4.696 4.470 -0.001 0.000 0.228 154 S C 0.631 175.305 174.600 0.122 0.000 1.027 154 S CA 0.621 58.873 58.200 0.085 0.000 0.991 154 S CB -0.247 62.972 63.200 0.031 0.000 0.823 154 S HN 0.837 nan 8.310 nan 0.000 0.469 155 A N -0.539 122.370 122.820 0.148 0.000 2.605 155 A HA 0.744 5.064 4.320 -0.001 0.000 0.294 155 A C -0.636 177.028 177.584 0.134 0.000 1.062 155 A CA -0.569 51.550 52.037 0.136 0.000 0.682 155 A CB 1.209 20.264 19.000 0.092 0.000 1.278 155 A HN 0.367 nan 8.150 nan 0.000 0.410 156 S N -1.117 114.670 115.700 0.145 0.000 2.688 156 S HA 0.697 5.167 4.470 -0.001 0.000 0.275 156 S C -1.307 173.395 174.600 0.169 0.000 1.175 156 S CA -0.361 57.927 58.200 0.146 0.000 0.818 156 S CB 1.407 64.728 63.200 0.202 0.000 1.157 156 S HN 1.844 nan 8.310 nan 0.000 0.482 157 c N 2.215 120.944 118.600 0.215 0.000 2.407 157 c HA 0.759 5.328 4.570 -0.001 0.000 0.328 157 c C -1.197 173.050 174.090 0.262 0.000 1.137 157 c CA -0.149 56.315 56.329 0.225 0.000 1.390 157 c CB -0.958 41.709 42.510 0.262 0.000 1.989 157 c HN 0.613 nan 8.230 nan 0.000 0.432 158 V N 8.400 128.420 119.914 0.177 0.000 2.276 158 V HA 0.330 4.450 4.120 -0.001 0.000 0.268 158 V C -2.177 173.990 176.094 0.122 0.000 1.032 158 V CA -1.319 61.049 62.300 0.113 0.000 0.810 158 V CB 1.059 32.828 31.823 -0.090 0.000 1.060 158 V HN 0.726 nan 8.190 nan 0.000 0.446 159 P HA 0.155 nan 4.420 nan 0.000 0.261 159 P C 1.162 178.657 177.300 0.326 0.000 1.173 159 P CA 1.729 64.968 63.100 0.232 0.000 0.760 159 P CB 0.603 32.481 31.700 0.297 0.000 0.783 160 G N 1.693 110.651 108.800 0.264 0.000 2.217 160 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.246 160 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.246 160 G C 0.458 175.401 174.900 0.071 0.000 0.990 160 G CA -0.001 45.234 45.100 0.226 0.000 0.627 160 G HN 0.849 nan 8.290 nan 0.000 0.522 161 A N 0.157 123.004 122.820 0.044 0.000 2.407 161 A HA 0.526 4.846 4.320 -0.001 0.000 0.248 161 A C 0.295 177.953 177.584 0.123 0.000 1.082 161 A CA 0.694 52.751 52.037 0.034 0.000 0.785 161 A CB 0.290 19.290 19.000 0.001 0.000 1.020 161 A HN 0.617 nan 8.150 nan 0.000 0.489 162 D N 0.828 121.358 120.400 0.217 0.000 2.348 162 D HA 0.060 4.700 4.640 -0.001 0.000 0.259 162 D C 1.131 177.475 176.300 0.074 0.000 1.296 162 D CA 0.324 54.393 54.000 0.115 0.000 0.931 162 D CB 0.449 41.275 40.800 0.043 0.000 1.067 162 D HN 0.547 nan 8.370 nan 0.000 0.503 163 K N 2.524 122.953 120.400 0.049 0.000 2.281 163 K HA -0.114 4.205 4.320 -0.001 0.000 0.203 163 K C 1.707 178.298 176.600 -0.015 0.000 1.046 163 K CA 1.251 57.562 56.287 0.039 0.000 0.938 163 K CB -0.019 32.501 32.500 0.034 0.000 0.737 163 K HN 0.559 nan 8.250 nan 0.000 0.458 164 G N 0.384 109.145 108.800 -0.065 0.000 2.394 164 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.214 164 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.214 164 G C 1.249 176.033 174.900 -0.193 0.000 1.176 164 G CA 0.292 45.331 45.100 -0.102 0.000 0.786 164 G HN 0.353 nan 8.290 nan 0.000 0.533 165 Q N -0.929 118.633 119.800 -0.398 0.000 2.250 165 Q HA 0.149 4.488 4.340 -0.001 0.000 0.200 165 Q C -0.053 175.475 176.000 -0.786 0.000 0.941 165 Q CA 0.422 55.782 55.803 -0.737 0.000 0.872 165 Q CB 0.347 28.298 28.738 -1.313 0.000 0.965 165 Q HN 0.528 nan 8.270 nan 0.000 0.480 166 F N 0.322 120.295 119.950 0.039 0.000 2.542 166 F HA 0.300 4.826 4.527 -0.001 0.000 0.323 166 F C -1.879 173.954 175.800 0.056 0.000 1.411 166 F CA -2.499 55.534 58.000 0.054 0.000 1.124 166 F CB 0.789 39.822 39.000 0.055 0.000 1.331 166 F HN -0.088 nan 8.300 nan 0.000 0.560 167 P HA -0.212 nan 4.420 nan 0.000 0.216 167 P C 1.051 178.433 177.300 0.137 0.000 1.150 167 P CA 1.498 64.663 63.100 0.109 0.000 0.843 167 P CB 0.474 32.215 31.700 0.068 0.000 0.787 168 N N 0.077 118.875 118.700 0.164 0.000 2.149 168 N HA -0.099 4.641 4.740 -0.001 0.000 0.188 168 N C 1.831 177.447 175.510 0.177 0.000 1.019 168 N CA 0.927 54.075 53.050 0.163 0.000 0.857 168 N CB -1.000 37.595 38.487 0.180 0.000 0.997 168 N HN 0.246 nan 8.380 nan 0.000 0.426 169 L N -0.949 120.394 121.223 0.199 0.000 2.465 169 L HA -0.034 4.306 4.340 -0.001 0.000 0.224 169 L C 1.174 178.133 176.870 0.148 0.000 1.145 169 L CA 0.357 55.302 54.840 0.175 0.000 0.834 169 L CB -0.047 42.103 42.059 0.152 0.000 0.944 169 L HN 0.224 nan 8.230 nan 0.000 0.451 170 c N -1.840 116.845 118.600 0.142 0.000 3.403 170 c HA 0.101 4.671 4.570 -0.001 0.000 0.317 170 c C 2.637 176.796 174.090 0.115 0.000 1.346 170 c CA -0.547 55.856 56.329 0.123 0.000 1.743 170 c CB -0.136 42.436 42.510 0.103 0.000 2.308 170 c HN 0.437 nan 8.230 nan 0.000 0.675 171 R N 1.224 121.792 120.500 0.114 0.000 2.103 171 R HA -0.121 4.219 4.340 -0.001 0.000 0.242 171 R C 1.591 177.955 176.300 0.107 0.000 1.142 171 R CA 1.569 57.728 56.100 0.098 0.000 0.960 171 R CB -0.194 30.163 30.300 0.095 0.000 0.858 171 R HN 0.500 nan 8.270 nan 0.000 0.439 172 L N -0.042 121.261 121.223 0.133 0.000 2.492 172 L HA 0.045 4.385 4.340 -0.001 0.000 0.223 172 L C 0.836 177.864 176.870 0.263 0.000 1.132 172 L CA -0.471 54.471 54.840 0.168 0.000 0.850 172 L CB -0.005 42.138 42.059 0.140 0.000 0.966 172 L HN 0.199 nan 8.230 nan 0.000 0.454 173 c N 0.911 119.642 118.600 0.218 0.000 2.665 173 c HA 0.158 4.727 4.570 -0.001 0.000 0.416 173 c C 1.750 175.847 174.090 0.011 0.000 1.305 173 c CA 0.069 56.519 56.329 0.201 0.000 1.903 173 c CB 0.577 43.169 42.510 0.135 0.000 2.704 173 c HN 0.539 nan 8.230 nan 0.000 0.629 174 A N 2.191 124.848 122.820 -0.272 0.000 2.387 174 A HA 0.443 4.763 4.320 -0.001 0.000 0.234 174 A C 1.123 178.571 177.584 -0.228 0.000 1.253 174 A CA 0.462 52.273 52.037 -0.377 0.000 0.894 174 A CB -0.424 18.056 19.000 -0.866 0.000 0.963 174 A HN 1.065 nan 8.150 nan 0.000 0.508 175 G N -0.122 108.594 108.800 -0.140 0.000 2.491 175 G HA2 0.385 4.345 3.960 -0.001 0.000 0.238 175 G HA3 0.385 4.345 3.960 -0.001 0.000 0.238 175 G C -0.028 174.834 174.900 -0.062 0.000 1.277 175 G CA 0.187 45.234 45.100 -0.088 0.000 0.851 175 G HN 0.136 nan 8.290 nan 0.000 0.573 176 T N 1.491 116.013 114.554 -0.053 0.000 2.832 176 T HA 0.477 4.827 4.350 -0.001 0.000 0.296 176 T C 1.448 176.132 174.700 -0.026 0.000 0.968 176 T CA 0.949 63.027 62.100 -0.037 0.000 1.107 176 T CB 0.795 69.643 68.868 -0.034 0.000 0.916 176 T HN 1.468 nan 8.240 nan 0.000 0.517 177 G N 3.478 112.267 108.800 -0.019 0.000 2.672 177 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.324 177 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.324 177 G C 0.998 175.891 174.900 -0.011 0.000 1.286 177 G CA 0.426 45.519 45.100 -0.013 0.000 1.004 177 G HN 0.668 nan 8.290 nan 0.000 0.548 178 E N 1.338 121.531 120.200 -0.011 0.000 2.338 178 E HA -0.058 4.292 4.350 -0.001 0.000 0.197 178 E C 2.118 178.710 176.600 -0.014 0.000 1.007 178 E CA 0.774 57.168 56.400 -0.010 0.000 0.849 178 E CB -0.220 29.474 29.700 -0.011 0.000 0.774 178 E HN 0.429 nan 8.360 nan 0.000 0.506 179 N N 0.958 119.646 118.700 -0.020 0.000 2.398 179 N HA -0.050 4.690 4.740 -0.001 0.000 0.188 179 N C 0.463 175.958 175.510 -0.025 0.000 1.122 179 N CA 0.157 53.190 53.050 -0.028 0.000 0.866 179 N CB 0.169 38.634 38.487 -0.036 0.000 0.970 179 N HN 0.099 nan 8.380 nan 0.000 0.462 180 K N 0.420 120.811 120.400 -0.016 0.000 2.447 180 K HA -0.011 4.309 4.320 -0.001 0.000 0.281 180 K C 0.392 177.001 176.600 0.015 0.000 1.031 180 K CA 0.193 56.476 56.287 -0.007 0.000 1.019 180 K CB 0.335 32.835 32.500 0.000 0.000 0.918 180 K HN 0.179 nan 8.250 nan 0.000 0.476 181 c N 2.597 121.217 118.600 0.033 0.000 4.465 181 c HA -0.190 4.379 4.570 -0.001 0.000 0.274 181 c C 0.545 174.666 174.090 0.050 0.000 1.337 181 c CA 0.258 56.625 56.329 0.064 0.000 1.822 181 c CB -2.314 40.239 42.510 0.072 0.000 1.357 181 c HN 0.935 nan 8.230 nan 0.000 0.753 182 A N -0.166 122.655 122.820 0.001 0.000 2.462 182 A HA 0.503 4.822 4.320 -0.001 0.000 0.243 182 A C -0.169 177.343 177.584 -0.119 0.000 1.076 182 A CA 0.264 52.276 52.037 -0.042 0.000 0.773 182 A CB -0.004 18.945 19.000 -0.085 0.000 1.010 182 A HN 1.104 nan 8.150 nan 0.000 0.493 183 F N 3.321 123.093 119.950 -0.297 0.000 2.669 183 F HA 0.401 4.928 4.527 -0.000 0.000 0.353 183 F C 0.776 175.914 175.800 -1.104 0.000 1.192 183 F CA 0.769 58.459 58.000 -0.517 0.000 1.317 183 F CB -0.398 38.478 39.000 -0.208 0.000 1.652 183 F HN 0.670 nan 8.300 nan 0.000 0.608 184 S N -0.939 113.911 115.700 -1.416 0.000 2.636 184 S HA 0.207 4.677 4.470 -0.001 0.000 0.266 184 S C 0.592 174.837 174.600 -0.592 0.000 1.147 184 S CA -0.213 57.340 58.200 -1.078 0.000 0.815 184 S CB 0.747 63.713 63.200 -0.391 0.000 1.119 184 S HN 0.207 nan 8.310 nan 0.000 0.470 185 S N 0.097 115.716 115.700 -0.135 0.000 2.547 185 S HA -0.075 4.395 4.470 -0.001 0.000 0.235 185 S C 1.163 175.772 174.600 0.015 0.000 0.980 185 S CA 0.569 58.820 58.200 0.085 0.000 0.941 185 S CB -0.559 62.704 63.200 0.105 0.000 0.763 185 S HN 0.617 nan 8.310 nan 0.000 0.532 186 Q N 0.786 120.553 119.800 -0.054 0.000 2.436 186 Q HA 0.151 4.490 4.340 -0.001 0.000 0.209 186 Q C 0.345 176.319 176.000 -0.044 0.000 0.965 186 Q CA 0.734 56.511 55.803 -0.044 0.000 0.910 186 Q CB -0.186 28.518 28.738 -0.057 0.000 0.980 186 Q HN 0.772 nan 8.270 nan 0.000 0.491 187 E N 0.906 121.084 120.200 -0.037 0.000 2.092 187 E HA 0.194 4.544 4.350 -0.001 0.000 0.271 187 E C -2.153 174.470 176.600 0.038 0.000 0.919 187 E CA -2.478 53.912 56.400 -0.016 0.000 0.760 187 E CB 1.448 31.150 29.700 0.004 0.000 1.106 187 E HN -0.192 nan 8.360 nan 0.000 0.408 188 P HA -0.167 nan 4.420 nan 0.000 0.218 188 P C -0.090 177.296 177.300 0.143 0.000 1.146 188 P CA 1.174 64.247 63.100 -0.044 0.000 0.820 188 P CB 0.056 31.611 31.700 -0.242 0.000 0.778 189 Y N -2.702 117.644 120.300 0.076 0.000 2.583 189 Y HA 0.283 4.833 4.550 -0.001 0.000 0.294 189 Y C 0.691 176.652 175.900 0.103 0.000 1.170 189 Y CA -1.909 56.233 58.100 0.070 0.000 1.265 189 Y CB -1.397 37.098 38.460 0.059 0.000 1.119 189 Y HN -0.085 nan 8.280 nan 0.000 0.522 190 F N 0.489 120.491 119.950 0.087 0.000 2.389 190 F HA 0.476 5.002 4.527 -0.001 0.000 0.337 190 F C 1.066 176.830 175.800 -0.060 0.000 1.112 190 F CA 0.020 57.996 58.000 -0.041 0.000 1.192 190 F CB 0.697 39.629 39.000 -0.114 0.000 1.185 190 F HN 0.062 nan 8.300 nan 0.000 0.552 191 S N 3.416 118.438 115.700 -1.130 0.000 3.513 191 S HA -0.312 4.157 4.470 -0.001 0.000 0.636 191 S C 0.785 175.140 174.600 -0.407 0.000 2.452 191 S CA 0.628 58.220 58.200 -1.012 0.000 2.644 191 S CB -1.192 61.336 63.200 -1.120 0.000 0.331 191 S HN 0.795 nan 8.310 nan 0.000 1.787 192 Y N 1.004 121.170 120.300 -0.223 0.000 2.053 192 Y HA -0.136 4.413 4.550 -0.001 0.000 0.277 192 Y C 3.024 178.886 175.900 -0.063 0.000 1.159 192 Y CA 2.050 60.080 58.100 -0.117 0.000 1.125 192 Y CB -1.060 37.318 38.460 -0.136 0.000 0.969 192 Y HN 0.512 nan 8.280 nan 0.000 0.492 193 S N -0.374 115.403 115.700 0.127 0.000 2.402 193 S HA -0.113 4.356 4.470 -0.001 0.000 0.229 193 S C 2.341 177.011 174.600 0.117 0.000 1.021 193 S CA 0.984 59.256 58.200 0.120 0.000 0.974 193 S CB -0.913 62.337 63.200 0.083 0.000 0.800 193 S HN 0.654 nan 8.310 nan 0.000 0.484 194 G N 1.419 110.268 108.800 0.081 0.000 2.402 194 G HA2 -0.010 3.949 3.960 -0.001 0.000 0.216 194 G HA3 -0.010 3.949 3.960 -0.001 0.000 0.216 194 G C 1.561 176.515 174.900 0.090 0.000 1.162 194 G CA 0.780 45.971 45.100 0.151 0.000 0.777 194 G HN 0.559 nan 8.290 nan 0.000 0.539 195 A N 0.360 123.201 122.820 0.035 0.000 1.902 195 A HA 0.053 4.373 4.320 -0.001 0.000 0.217 195 A C 2.164 179.720 177.584 -0.047 0.000 1.181 195 A CA 1.561 53.584 52.037 -0.023 0.000 0.623 195 A CB -0.550 18.459 19.000 0.013 0.000 0.818 195 A HN 0.359 nan 8.150 nan 0.000 0.443 196 F N 0.729 120.590 119.950 -0.149 0.000 2.234 196 F HA -0.062 4.465 4.527 -0.000 0.000 0.299 196 F C 2.076 177.749 175.800 -0.210 0.000 1.087 196 F CA 1.741 59.620 58.000 -0.202 0.000 1.340 196 F CB -0.245 38.635 39.000 -0.200 0.000 1.031 196 F HN 0.262 nan 8.300 nan 0.000 0.500 197 K N -0.465 119.803 120.400 -0.220 0.000 2.097 197 K HA -0.213 4.106 4.320 -0.001 0.000 0.205 197 K C 2.496 178.852 176.600 -0.406 0.000 1.050 197 K CA 1.460 57.595 56.287 -0.255 0.000 0.938 197 K CB -0.800 31.724 32.500 0.040 0.000 0.718 197 K HN 0.428 nan 8.250 nan 0.000 0.442 198 c N 0.936 119.086 118.600 -0.751 0.000 2.411 198 c HA -0.101 4.468 4.570 -0.001 0.000 0.279 198 c C 2.452 176.220 174.090 -0.538 0.000 1.288 198 c CA 0.856 56.459 56.329 -1.210 0.000 1.764 198 c CB -0.902 40.907 42.510 -1.168 0.000 1.974 198 c HN 0.650 nan 8.230 nan 0.000 0.498 199 L N 1.057 122.040 121.223 -0.400 0.000 2.102 199 L HA 0.126 4.466 4.340 -0.001 0.000 0.202 199 L C 2.797 179.524 176.870 -0.238 0.000 1.076 199 L CA 1.654 56.339 54.840 -0.258 0.000 0.761 199 L CB -0.917 41.034 42.059 -0.180 0.000 0.921 199 L HN 0.229 nan 8.230 nan 0.000 0.444 200 R N -0.111 120.134 120.500 -0.424 0.000 2.091 200 R HA -0.161 4.178 4.340 -0.001 0.000 0.238 200 R C 1.620 177.836 176.300 -0.140 0.000 1.136 200 R CA 1.640 57.556 56.100 -0.306 0.000 0.959 200 R CB -0.604 29.396 30.300 -0.500 0.000 0.856 200 R HN 0.430 nan 8.270 nan 0.000 0.437 201 D N -1.104 119.216 120.400 -0.134 0.000 2.348 201 D HA -0.005 4.634 4.640 -0.001 0.000 0.216 201 D C 1.212 177.494 176.300 -0.030 0.000 0.970 201 D CA 1.234 55.211 54.000 -0.037 0.000 0.889 201 D CB 0.097 40.932 40.800 0.059 0.000 0.912 201 D HN 0.509 nan 8.370 nan 0.000 0.524 202 G N 0.048 108.810 108.800 -0.064 0.000 2.157 202 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.248 202 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.248 202 G C 1.258 176.137 174.900 -0.035 0.000 0.979 202 G CA 0.674 45.751 45.100 -0.039 0.000 0.650 202 G HN 0.511 nan 8.290 nan 0.000 0.529 203 A N -0.244 122.545 122.820 -0.052 0.000 1.898 203 A HA 0.535 4.855 4.320 -0.001 0.000 0.216 203 A C 1.770 179.320 177.584 -0.056 0.000 1.181 203 A CA 2.311 54.335 52.037 -0.021 0.000 0.620 203 A CB -0.244 18.770 19.000 0.024 0.000 0.819 203 A HN 1.891 nan 8.150 nan 0.000 0.442 204 G N -2.173 106.556 108.800 -0.118 0.000 2.568 204 G HA2 0.471 4.430 3.960 -0.001 0.000 0.313 204 G HA3 0.471 4.430 3.960 -0.001 0.000 0.313 204 G C -0.531 174.310 174.900 -0.097 0.000 1.227 204 G CA -0.070 44.957 45.100 -0.121 0.000 0.979 204 G HN 0.040 nan 8.290 nan 0.000 0.486 205 D N -1.264 119.075 120.400 -0.101 0.000 2.392 205 D HA 0.104 4.743 4.640 -0.001 0.000 0.206 205 D C 0.282 176.602 176.300 0.033 0.000 1.046 205 D CA 0.555 54.542 54.000 -0.021 0.000 0.865 205 D CB 1.659 42.387 40.800 -0.121 0.000 0.969 205 D HN 0.152 nan 8.370 nan 0.000 0.509 206 V N 0.145 119.974 119.914 -0.143 0.000 2.932 206 V HA 0.683 4.803 4.120 -0.001 0.000 0.307 206 V C -1.837 173.955 176.094 -0.503 0.000 1.147 206 V CA -0.768 61.372 62.300 -0.267 0.000 0.951 206 V CB 2.060 33.690 31.823 -0.322 0.000 1.031 206 V HN 0.035 nan 8.190 nan 0.000 0.426 207 A N 5.680 128.217 122.820 -0.473 0.000 2.330 207 A HA 0.875 5.194 4.320 -0.001 0.000 0.313 207 A C -1.325 175.972 177.584 -0.478 0.000 1.124 207 A CA -0.364 51.426 52.037 -0.412 0.000 0.774 207 A CB 0.928 19.861 19.000 -0.112 0.000 1.198 207 A HN 0.749 nan 8.150 nan 0.000 0.465 208 F N 3.701 123.576 119.950 -0.126 0.000 2.313 208 F HA 0.561 5.088 4.527 -0.000 0.000 0.369 208 F C 0.598 176.423 175.800 0.041 0.000 1.109 208 F CA -0.374 57.600 58.000 -0.043 0.000 1.132 208 F CB 0.518 39.464 39.000 -0.090 0.000 1.291 208 F HN 0.602 nan 8.300 nan 0.000 0.496 209 I N -1.043 119.656 120.570 0.214 0.000 3.550 209 I HA 0.950 5.119 4.170 -0.001 0.000 0.307 209 I C 0.111 176.391 176.117 0.272 0.000 1.178 209 I CA -1.495 59.965 61.300 0.267 0.000 1.001 209 I CB 1.287 39.377 38.000 0.150 0.000 1.360 209 I HN 0.407 nan 8.210 nan 0.000 0.477 210 G N 0.834 109.769 108.800 0.226 0.000 2.451 210 G HA2 0.308 4.267 3.960 -0.001 0.000 0.303 210 G HA3 0.308 4.267 3.960 -0.001 0.000 0.303 210 G C 0.521 175.340 174.900 -0.135 0.000 1.166 210 G CA -0.065 45.065 45.100 0.050 0.000 0.884 210 G HN 0.844 nan 8.290 nan 0.000 0.514 211 E N -0.038 120.070 120.200 -0.153 0.000 2.268 211 E HA -0.173 4.176 4.350 -0.001 0.000 0.195 211 E C 1.933 178.338 176.600 -0.325 0.000 0.995 211 E CA 1.609 57.815 56.400 -0.324 0.000 0.836 211 E CB -0.402 28.849 29.700 -0.747 0.000 0.763 211 E HN 0.414 nan 8.360 nan 0.000 0.491 212 S N -0.107 115.388 115.700 -0.342 0.000 2.496 212 S HA -0.019 4.450 4.470 -0.001 0.000 0.224 212 S C 1.859 176.322 174.600 -0.227 0.000 0.996 212 S CA 0.773 58.847 58.200 -0.210 0.000 0.927 212 S CB -0.440 62.549 63.200 -0.352 0.000 0.774 212 S HN 0.226 nan 8.310 nan 0.000 0.524 213 T N 2.534 116.860 114.554 -0.380 0.000 2.635 213 T HA -0.141 4.209 4.350 -0.001 0.000 0.267 213 T C 1.812 176.194 174.700 -0.531 0.000 1.040 213 T CA 1.608 63.460 62.100 -0.413 0.000 1.156 213 T CB -0.984 67.638 68.868 -0.409 0.000 0.863 213 T HN 0.327 nan 8.240 nan 0.000 0.430 214 V N 0.648 120.073 119.914 -0.815 0.000 2.392 214 V HA -0.151 3.969 4.120 -0.001 0.000 0.249 214 V C 2.020 177.770 176.094 -0.574 0.000 1.059 214 V CA 1.733 63.453 62.300 -0.966 0.000 1.051 214 V CB -0.729 30.450 31.823 -1.073 0.000 0.658 214 V HN 0.472 nan 8.190 nan 0.000 0.455 215 F N 0.906 120.713 119.950 -0.238 0.000 2.206 215 F HA 0.000 4.527 4.527 -0.001 0.000 0.298 215 F C 2.432 178.159 175.800 -0.121 0.000 1.090 215 F CA 1.662 59.577 58.000 -0.142 0.000 1.323 215 F CB -0.564 38.353 39.000 -0.139 0.000 1.028 215 F HN 0.265 nan 8.300 nan 0.000 0.492 216 E N -0.047 120.155 120.200 0.004 0.000 2.107 216 E HA -0.150 4.199 4.350 -0.001 0.000 0.191 216 E C 1.099 177.691 176.600 -0.014 0.000 0.982 216 E CA 1.345 57.729 56.400 -0.028 0.000 0.809 216 E CB -0.198 29.450 29.700 -0.087 0.000 0.756 216 E HN 0.346 nan 8.360 nan 0.000 0.459 217 D N -0.060 120.326 120.400 -0.023 0.000 2.346 217 D HA 0.103 4.742 4.640 -0.001 0.000 0.206 217 D C 0.060 176.403 176.300 0.072 0.000 1.001 217 D CA 0.528 54.557 54.000 0.048 0.000 0.871 217 D CB 0.512 41.399 40.800 0.146 0.000 0.943 217 D HN 0.033 nan 8.370 nan 0.000 0.518 218 L N 1.173 122.425 121.223 0.047 0.000 2.401 218 L HA 0.207 4.546 4.340 -0.001 0.000 0.263 218 L C 1.176 178.081 176.870 0.059 0.000 1.004 218 L CA -0.332 54.548 54.840 0.066 0.000 0.881 218 L CB 1.831 43.945 42.059 0.092 0.000 1.219 218 L HN -0.131 nan 8.230 nan 0.000 0.441 219 S N -0.210 115.524 115.700 0.057 0.000 2.387 219 S HA -0.091 4.379 4.470 -0.001 0.000 0.226 219 S C 0.735 175.372 174.600 0.061 0.000 1.026 219 S CA 0.368 58.603 58.200 0.057 0.000 0.972 219 S CB 0.023 63.247 63.200 0.040 0.000 0.814 219 S HN 0.626 nan 8.310 nan 0.000 0.477 220 D N 2.063 122.497 120.400 0.057 0.000 2.358 220 D HA 0.098 4.738 4.640 -0.001 0.000 0.258 220 D C 0.953 177.291 176.300 0.064 0.000 1.223 220 D CA 0.052 54.084 54.000 0.053 0.000 0.886 220 D CB 1.053 41.879 40.800 0.044 0.000 1.120 220 D HN 0.505 nan 8.370 nan 0.000 0.482 221 E N 3.194 123.432 120.200 0.063 0.000 2.130 221 E HA -0.270 4.080 4.350 -0.001 0.000 0.196 221 E C 1.558 178.192 176.600 0.057 0.000 0.998 221 E CA 1.330 57.772 56.400 0.071 0.000 0.806 221 E CB 0.143 29.880 29.700 0.060 0.000 0.738 221 E HN 0.590 nan 8.360 nan 0.000 0.459 222 A N 0.845 123.690 122.820 0.042 0.000 1.930 222 A HA -0.205 4.114 4.320 -0.001 0.000 0.217 222 A C 1.869 179.472 177.584 0.032 0.000 1.175 222 A CA 1.553 53.607 52.037 0.028 0.000 0.627 222 A CB -0.383 18.628 19.000 0.018 0.000 0.815 222 A HN 0.338 nan 8.150 nan 0.000 0.443 223 E N -0.345 119.888 120.200 0.054 0.000 2.047 223 E HA -0.141 4.208 4.350 -0.001 0.000 0.191 223 E C 2.215 178.905 176.600 0.150 0.000 0.987 223 E CA 0.888 57.338 56.400 0.085 0.000 0.799 223 E CB -0.213 29.550 29.700 0.105 0.000 0.752 223 E HN 0.504 nan 8.360 nan 0.000 0.449 224 R N 0.881 121.464 120.500 0.138 0.000 2.193 224 R HA -0.143 4.197 4.340 -0.001 0.000 0.229 224 R C 1.543 177.917 176.300 0.124 0.000 1.110 224 R CA 1.272 57.460 56.100 0.146 0.000 0.988 224 R CB -0.199 30.111 30.300 0.017 0.000 0.871 224 R HN 0.138 nan 8.270 nan 0.000 0.458 225 D N 0.777 121.214 120.400 0.063 0.000 2.378 225 D HA -0.084 4.556 4.640 -0.001 0.000 0.227 225 D C 0.715 176.990 176.300 -0.041 0.000 1.012 225 D CA 0.655 54.666 54.000 0.019 0.000 0.905 225 D CB 0.235 41.040 40.800 0.009 0.000 0.895 225 D HN 0.267 nan 8.370 nan 0.000 0.532 226 E N -1.071 119.069 120.200 -0.100 0.000 2.465 226 E HA 0.042 4.392 4.350 -0.001 0.000 0.191 226 E C -0.511 175.740 176.600 -0.581 0.000 1.053 226 E CA 0.020 56.228 56.400 -0.320 0.000 0.869 226 E CB 0.437 29.897 29.700 -0.400 0.000 0.977 226 E HN 0.357 nan 8.360 nan 0.000 0.483 227 Y N 0.654 120.945 120.300 -0.015 0.000 2.570 227 Y HA 0.323 4.873 4.550 -0.000 0.000 0.345 227 Y C 0.204 176.078 175.900 -0.043 0.000 1.014 227 Y CA -1.136 56.956 58.100 -0.014 0.000 1.063 227 Y CB 1.657 40.136 38.460 0.033 0.000 1.272 227 Y HN -0.103 nan 8.280 nan 0.000 0.477 228 E N 0.761 121.030 120.200 0.114 0.000 2.456 228 E HA 0.694 5.043 4.350 -0.001 0.000 0.278 228 E C -1.985 174.631 176.600 0.026 0.000 1.034 228 E CA -1.111 55.310 56.400 0.035 0.000 0.846 228 E CB 2.161 31.850 29.700 -0.019 0.000 1.460 228 E HN 0.419 nan 8.360 nan 0.000 0.463 229 L N 0.850 122.083 121.223 0.016 0.000 2.334 229 L HA 0.483 4.823 4.340 -0.001 0.000 0.273 229 L C -0.465 176.413 176.870 0.013 0.000 1.013 229 L CA -1.177 53.679 54.840 0.026 0.000 0.816 229 L CB 1.331 43.429 42.059 0.064 0.000 1.278 229 L HN 0.368 nan 8.230 nan 0.000 0.431 230 L N 2.081 123.322 121.223 0.030 0.000 2.260 230 L HA 0.333 4.673 4.340 -0.001 0.000 0.289 230 L C -0.466 176.443 176.870 0.065 0.000 1.057 230 L CA -0.412 54.450 54.840 0.036 0.000 0.811 230 L CB 0.978 43.083 42.059 0.077 0.000 1.184 230 L HN 0.682 nan 8.230 nan 0.000 0.429 231 c N 4.082 122.707 118.600 0.041 0.000 2.398 231 c HA 0.269 4.839 4.570 -0.001 0.000 0.364 231 c C -0.806 173.310 174.090 0.043 0.000 1.219 231 c CA -1.074 55.276 56.329 0.034 0.000 2.312 231 c CB 0.869 43.383 42.510 0.008 0.000 2.428 231 c HN 0.613 nan 8.230 nan 0.000 0.564 232 P HA -0.097 nan 4.420 nan 0.000 0.223 232 P C 0.685 178.011 177.300 0.044 0.000 1.144 232 P CA 1.350 64.477 63.100 0.044 0.000 0.783 232 P CB -0.086 31.620 31.700 0.009 0.000 0.771 233 D N -1.946 118.469 120.400 0.025 0.000 2.358 233 D HA -0.019 4.621 4.640 -0.001 0.000 0.224 233 D C -0.160 176.161 176.300 0.035 0.000 1.123 233 D CA -0.439 53.576 54.000 0.026 0.000 0.833 233 D CB -1.153 39.652 40.800 0.007 0.000 0.946 233 D HN -0.074 nan 8.370 nan 0.000 0.505 234 N N 0.458 119.186 118.700 0.047 0.000 2.756 234 N HA -0.138 4.602 4.740 -0.001 0.000 0.248 234 N C -0.644 174.879 175.510 0.022 0.000 1.062 234 N CA 1.431 54.510 53.050 0.047 0.000 0.696 234 N CB -2.005 36.520 38.487 0.062 0.000 0.946 234 N HN 0.680 nan 8.380 nan 0.000 0.548 235 T N -3.156 111.404 114.554 0.010 0.000 2.883 235 T HA 0.726 5.076 4.350 -0.001 0.000 0.296 235 T C -0.038 174.651 174.700 -0.018 0.000 1.117 235 T CA -0.998 61.097 62.100 -0.008 0.000 1.006 235 T CB 2.614 71.477 68.868 -0.008 0.000 1.191 235 T HN 0.172 nan 8.240 nan 0.000 0.508 236 R N 0.448 120.927 120.500 -0.036 0.000 2.664 236 R HA 0.777 5.117 4.340 -0.001 0.000 0.286 236 R C -0.511 175.772 176.300 -0.029 0.000 0.967 236 R CA -0.971 55.102 56.100 -0.044 0.000 0.933 236 R CB 1.771 32.021 30.300 -0.084 0.000 1.146 236 R HN 0.600 nan 8.270 nan 0.000 0.468 237 K N 1.543 121.933 120.400 -0.016 0.000 2.533 237 K HA 0.394 4.714 4.320 -0.001 0.000 0.272 237 K C -2.800 173.804 176.600 0.006 0.000 0.985 237 K CA -2.146 54.136 56.287 -0.008 0.000 0.876 237 K CB 2.238 34.734 32.500 -0.006 0.000 1.452 237 K HN 0.263 nan 8.250 nan 0.000 0.439 238 P HA -0.101 nan 4.420 nan 0.000 0.266 238 P C 0.934 178.274 177.300 0.067 0.000 1.195 238 P CA -0.189 62.930 63.100 0.032 0.000 0.768 238 P CB 0.473 32.191 31.700 0.029 0.000 0.838 239 V N 0.174 120.129 119.914 0.069 0.000 2.828 239 V HA -0.234 3.886 4.120 -0.001 0.000 0.260 239 V C 1.062 177.357 176.094 0.335 0.000 1.101 239 V CA 2.229 64.578 62.300 0.081 0.000 1.123 239 V CB -1.575 30.154 31.823 -0.156 0.000 0.704 239 V HN 0.515 nan 8.190 nan 0.000 0.493 240 D N -0.790 119.811 120.400 0.334 0.000 2.340 240 D HA -0.009 4.630 4.640 -0.001 0.000 0.220 240 D C 1.476 177.756 176.300 -0.033 0.000 1.039 240 D CA 0.266 54.493 54.000 0.378 0.000 0.866 240 D CB -0.238 40.711 40.800 0.248 0.000 0.913 240 D HN 0.343 nan 8.370 nan 0.000 0.523 241 K N 0.621 120.997 120.400 -0.040 0.000 2.570 241 K HA 0.133 4.452 4.320 -0.001 0.000 0.210 241 K C 0.673 177.145 176.600 -0.214 0.000 1.048 241 K CA -0.367 55.802 56.287 -0.197 0.000 1.167 241 K CB -0.506 31.944 32.500 -0.084 0.000 0.892 241 K HN 0.376 nan 8.250 nan 0.000 0.480 242 F N 0.672 120.603 119.950 -0.031 0.000 2.236 242 F HA -0.146 4.380 4.527 -0.001 0.000 0.302 242 F C 1.473 177.204 175.800 -0.115 0.000 1.073 242 F CA 0.961 58.925 58.000 -0.060 0.000 1.336 242 F CB -0.564 38.372 39.000 -0.107 0.000 1.040 242 F HN -0.117 nan 8.300 nan 0.000 0.507 243 K N 0.199 120.213 120.400 -0.643 0.000 2.209 243 K HA -0.106 4.213 4.320 -0.001 0.000 0.204 243 K C 0.657 177.283 176.600 0.043 0.000 1.048 243 K CA 1.451 57.512 56.287 -0.376 0.000 0.940 243 K CB -0.266 31.958 32.500 -0.460 0.000 0.729 243 K HN 0.395 nan 8.250 nan 0.000 0.451 244 D N -0.770 119.607 120.400 -0.038 0.000 2.424 244 D HA 0.046 4.685 4.640 -0.001 0.000 0.220 244 D C -0.426 175.862 176.300 -0.021 0.000 1.150 244 D CA 0.182 54.171 54.000 -0.018 0.000 0.831 244 D CB 0.536 41.303 40.800 -0.055 0.000 0.981 244 D HN 0.042 nan 8.370 nan 0.000 0.500 245 c N 2.785 121.414 118.600 0.050 0.000 3.319 245 c HA 0.189 4.759 4.570 -0.001 0.000 0.258 245 c C -0.947 173.234 174.090 0.151 0.000 1.068 245 c CA -0.476 55.875 56.329 0.036 0.000 1.193 245 c CB -0.872 41.664 42.510 0.043 0.000 1.770 245 c HN 0.430 nan 8.230 nan 0.000 0.604 246 H N 1.360 120.505 119.070 0.125 0.000 2.985 246 H HA 0.460 5.015 4.556 -0.001 0.000 0.360 246 H C -0.091 175.329 175.328 0.154 0.000 1.221 246 H CA -0.891 55.264 56.048 0.178 0.000 1.121 246 H CB 0.891 30.828 29.762 0.291 0.000 1.854 246 H HN 0.299 nan 8.280 nan 0.000 0.551 247 L N 0.061 121.447 121.223 0.271 0.000 2.307 247 L HA 0.407 4.746 4.340 -0.001 0.000 0.211 247 L C 0.829 177.811 176.870 0.187 0.000 1.099 247 L CA 0.971 55.912 54.840 0.169 0.000 0.816 247 L CB 0.020 42.177 42.059 0.163 0.000 0.952 247 L HN 0.768 nan 8.230 nan 0.000 0.455 248 A N -0.066 122.957 122.820 0.339 0.000 2.590 248 A HA 0.525 4.845 4.320 -0.001 0.000 0.294 248 A C -1.225 176.469 177.584 0.183 0.000 1.046 248 A CA -0.647 51.548 52.037 0.263 0.000 0.684 248 A CB 1.112 20.160 19.000 0.081 0.000 1.279 248 A HN 0.058 nan 8.150 nan 0.000 0.415 249 R N 0.709 121.209 120.500 0.000 0.000 2.295 249 R HA 0.660 4.999 4.340 -0.001 0.000 0.324 249 R C -0.797 175.322 176.300 -0.302 0.000 0.968 249 R CA -0.286 55.601 56.100 -0.354 0.000 0.837 249 R CB 1.198 31.257 30.300 -0.402 0.000 1.133 249 R HN 1.286 nan 8.270 nan 0.000 0.450 250 V N 1.919 121.594 119.914 -0.399 0.000 2.823 250 V HA 0.699 4.819 4.120 -0.001 0.000 0.312 250 V C -2.555 173.412 176.094 -0.211 0.000 1.072 250 V CA -2.735 59.377 62.300 -0.314 0.000 0.937 250 V CB 1.800 33.404 31.823 -0.364 0.000 1.013 250 V HN 0.728 nan 8.190 nan 0.000 0.430 251 P HA 0.126 nan 4.420 nan 0.000 0.268 251 P C 0.241 177.770 177.300 0.382 0.000 1.205 251 P CA 0.412 63.533 63.100 0.036 0.000 0.771 251 P CB 0.858 32.407 31.700 -0.252 0.000 0.858 252 S N 2.685 118.705 115.700 0.532 0.000 2.580 252 S HA 0.048 4.518 4.470 -0.001 0.000 0.266 252 S C 0.414 175.495 174.600 0.802 0.000 1.354 252 S CA -0.320 58.355 58.200 0.791 0.000 1.008 252 S CB -0.394 62.997 63.200 0.319 0.000 0.898 252 S HN 0.479 nan 8.310 nan 0.000 0.555 253 H N 0.413 119.842 119.070 0.599 0.000 2.836 253 H HA 0.450 5.005 4.556 -0.001 0.000 0.368 253 H C 0.451 176.023 175.328 0.405 0.000 1.164 253 H CA 0.216 56.551 56.048 0.478 0.000 1.425 253 H CB 0.464 30.480 29.762 0.423 0.000 1.414 253 H HN 0.905 nan 8.280 nan 0.000 0.614 254 A N 1.922 124.999 122.820 0.428 0.000 2.587 254 A HA 0.421 4.741 4.320 -0.001 0.000 0.293 254 A C -0.907 176.828 177.584 0.251 0.000 1.087 254 A CA -0.723 51.484 52.037 0.283 0.000 0.692 254 A CB 1.190 20.157 19.000 -0.055 0.000 1.291 254 A HN 0.425 nan 8.150 nan 0.000 0.407 255 V N 1.589 121.672 119.914 0.283 0.000 2.530 255 V HA 0.447 4.566 4.120 -0.001 0.000 0.282 255 V C 0.513 176.639 176.094 0.052 0.000 1.048 255 V CA -0.032 62.404 62.300 0.227 0.000 0.997 255 V CB 0.842 32.866 31.823 0.335 0.000 0.987 255 V HN 1.064 nan 8.190 nan 0.000 0.477 256 V N 2.026 121.923 119.914 -0.027 0.000 2.881 256 V HA 1.084 5.204 4.120 -0.001 0.000 0.316 256 V C -0.092 175.942 176.094 -0.100 0.000 1.070 256 V CA -0.546 61.719 62.300 -0.059 0.000 0.976 256 V CB 1.611 33.404 31.823 -0.050 0.000 1.038 256 V HN 1.226 nan 8.190 nan 0.000 0.446 257 A N 2.168 124.945 122.820 -0.071 0.000 2.609 257 A HA 0.749 5.069 4.320 -0.001 0.000 0.291 257 A C -0.371 177.187 177.584 -0.042 0.000 1.096 257 A CA -1.178 50.815 52.037 -0.074 0.000 0.684 257 A CB 1.323 20.289 19.000 -0.057 0.000 1.282 257 A HN 0.908 nan 8.150 nan 0.000 0.412 258 R N 0.727 121.205 120.500 -0.037 0.000 2.583 258 R HA 0.132 4.471 4.340 -0.001 0.000 0.274 258 R C 0.751 177.046 176.300 -0.008 0.000 0.998 258 R CA 0.513 56.604 56.100 -0.015 0.000 1.081 258 R CB 0.335 30.628 30.300 -0.013 0.000 0.940 258 R HN 0.702 nan 8.270 nan 0.000 0.413 259 S N 0.923 116.623 115.700 -0.000 0.000 2.453 259 S HA -0.023 4.447 4.470 -0.001 0.000 0.231 259 S C 0.588 175.189 174.600 0.001 0.000 1.005 259 S CA 0.485 58.686 58.200 0.001 0.000 0.949 259 S CB 0.374 63.576 63.200 0.004 0.000 0.774 259 S HN 0.321 nan 8.310 nan 0.000 0.510 260 V N 2.926 122.840 119.914 0.000 0.000 2.531 260 V HA 0.377 4.496 4.120 -0.001 0.000 0.301 260 V C -0.462 175.632 176.094 -0.001 0.000 1.034 260 V CA -1.076 61.225 62.300 0.001 0.000 0.865 260 V CB 1.445 33.268 31.823 0.000 0.000 0.995 260 V HN 0.294 nan 8.190 nan 0.000 0.424 261 N N 3.394 122.094 118.700 0.001 0.000 2.738 261 N HA -0.157 4.583 4.740 -0.001 0.000 0.249 261 N C 1.051 176.559 175.510 -0.003 0.000 1.047 261 N CA 0.998 54.048 53.050 0.000 0.000 0.707 261 N CB -0.615 37.872 38.487 -0.001 0.000 0.937 261 N HN 1.068 nan 8.380 nan 0.000 0.545 262 G N -0.244 108.554 108.800 -0.003 0.000 3.189 262 G HA2 0.046 4.005 3.960 -0.001 0.000 0.225 262 G HA3 0.046 4.005 3.960 -0.001 0.000 0.225 262 G C 0.661 175.557 174.900 -0.006 0.000 1.159 262 G CA 0.132 45.226 45.100 -0.011 0.000 0.763 262 G HN 0.380 nan 8.290 nan 0.000 0.549 263 K N -0.080 120.323 120.400 0.006 0.000 3.129 263 K HA -0.228 4.092 4.320 -0.001 0.000 0.273 263 K C 1.123 177.747 176.600 0.040 0.000 1.123 263 K CA 0.814 57.112 56.287 0.019 0.000 0.800 263 K CB -1.153 31.352 32.500 0.009 0.000 1.238 263 K HN 0.543 nan 8.250 nan 0.000 0.492 264 E N 0.741 120.966 120.200 0.042 0.000 2.097 264 E HA -0.232 4.117 4.350 -0.001 0.000 0.196 264 E C 1.111 177.785 176.600 0.123 0.000 1.000 264 E CA 1.958 58.400 56.400 0.070 0.000 0.804 264 E CB -0.065 29.662 29.700 0.045 0.000 0.740 264 E HN 0.390 nan 8.360 nan 0.000 0.454 265 D N 0.097 120.560 120.400 0.106 0.000 2.144 265 D HA -0.077 4.563 4.640 -0.001 0.000 0.200 265 D C 1.805 178.198 176.300 0.156 0.000 0.978 265 D CA 1.237 55.324 54.000 0.146 0.000 0.833 265 D CB -0.062 40.798 40.800 0.101 0.000 0.961 265 D HN 0.193 nan 8.370 nan 0.000 0.470 266 A N 0.148 123.029 122.820 0.102 0.000 1.929 266 A HA -0.075 4.245 4.320 -0.001 0.000 0.216 266 A C 2.159 179.798 177.584 0.091 0.000 1.176 266 A CA 0.690 52.773 52.037 0.076 0.000 0.628 266 A CB -0.574 18.452 19.000 0.044 0.000 0.816 266 A HN 0.180 nan 8.150 nan 0.000 0.444 267 I N -1.670 118.975 120.570 0.125 0.000 2.252 267 I HA -0.261 3.909 4.170 -0.001 0.000 0.245 267 I C 2.521 178.748 176.117 0.183 0.000 1.102 267 I CA 1.301 62.701 61.300 0.167 0.000 1.385 267 I CB -0.298 37.796 38.000 0.157 0.000 1.064 267 I HN 0.729 nan 8.210 nan 0.000 0.414 268 W N 2.371 123.700 121.300 0.048 0.000 2.388 268 W HA -0.181 4.479 4.660 -0.001 0.000 0.294 268 W C 2.051 178.598 176.519 0.047 0.000 1.212 268 W CA 1.481 58.849 57.345 0.037 0.000 1.271 268 W CB -0.338 29.145 29.460 0.038 0.000 1.126 268 W HN 0.219 nan 8.180 nan 0.000 0.535 269 N N 0.739 119.412 118.700 -0.045 0.000 2.120 269 N HA -0.240 4.499 4.740 -0.001 0.000 0.188 269 N C 1.813 177.230 175.510 -0.155 0.000 1.024 269 N CA 1.512 54.493 53.050 -0.115 0.000 0.852 269 N CB -0.429 38.064 38.487 0.011 0.000 1.003 269 N HN 0.044 nan 8.380 nan 0.000 0.424 270 L N 1.413 122.588 121.223 -0.080 0.000 2.017 270 L HA -0.084 4.256 4.340 -0.001 0.000 0.208 270 L C 1.817 178.665 176.870 -0.037 0.000 1.073 270 L CA 1.450 56.272 54.840 -0.030 0.000 0.745 270 L CB -0.538 41.530 42.059 0.014 0.000 0.894 270 L HN 0.164 nan 8.230 nan 0.000 0.432 271 L N -0.654 120.461 121.223 -0.180 0.000 2.046 271 L HA -0.195 4.144 4.340 -0.001 0.000 0.208 271 L C 2.828 179.494 176.870 -0.341 0.000 1.077 271 L CA 1.657 56.278 54.840 -0.364 0.000 0.747 271 L CB -0.658 40.934 42.059 -0.779 0.000 0.896 271 L HN 0.336 nan 8.230 nan 0.000 0.432 272 R N -0.241 119.876 120.500 -0.638 0.000 2.073 272 R HA -0.173 4.167 4.340 -0.001 0.000 0.234 272 R C 2.422 178.606 176.300 -0.193 0.000 1.134 272 R CA 1.356 57.151 56.100 -0.508 0.000 0.952 272 R CB -0.005 29.884 30.300 -0.685 0.000 0.850 272 R HN 0.343 nan 8.270 nan 0.000 0.433 273 Q N -0.218 119.496 119.800 -0.144 0.000 2.123 273 Q HA -0.040 4.299 4.340 -0.001 0.000 0.199 273 Q C 2.046 178.051 176.000 0.009 0.000 0.966 273 Q CA 1.471 57.241 55.803 -0.055 0.000 0.845 273 Q CB -0.135 28.585 28.738 -0.031 0.000 0.907 273 Q HN 0.439 nan 8.270 nan 0.000 0.439 274 A N 0.976 123.858 122.820 0.103 0.000 1.930 274 A HA -0.230 4.090 4.320 -0.001 0.000 0.217 274 A C 2.076 179.718 177.584 0.097 0.000 1.175 274 A CA 1.644 53.840 52.037 0.266 0.000 0.627 274 A CB -0.518 18.757 19.000 0.457 0.000 0.815 274 A HN 0.414 nan 8.150 nan 0.000 0.443 275 Q N -0.395 119.429 119.800 0.041 0.000 2.046 275 Q HA -0.233 4.107 4.340 -0.001 0.000 0.200 275 Q C 2.092 178.086 176.000 -0.009 0.000 0.975 275 Q CA 1.820 57.640 55.803 0.028 0.000 0.836 275 Q CB -0.200 28.616 28.738 0.129 0.000 0.896 275 Q HN 0.804 nan 8.270 nan 0.000 0.428 276 E N -0.350 119.829 120.200 -0.035 0.000 2.077 276 E HA -0.194 4.156 4.350 -0.001 0.000 0.193 276 E C 1.692 178.206 176.600 -0.143 0.000 0.989 276 E CA 0.986 57.345 56.400 -0.068 0.000 0.800 276 E CB 0.233 29.895 29.700 -0.064 0.000 0.746 276 E HN 0.157 nan 8.360 nan 0.000 0.452 277 K N -0.503 119.752 120.400 -0.242 0.000 2.166 277 K HA -0.009 4.311 4.320 -0.001 0.000 0.201 277 K C 0.991 177.146 176.600 -0.741 0.000 1.052 277 K CA 0.725 56.672 56.287 -0.566 0.000 0.969 277 K CB 0.182 32.177 32.500 -0.841 0.000 0.761 277 K HN 0.181 nan 8.250 nan 0.000 0.459 278 F N 0.196 120.147 119.950 0.002 0.000 2.775 278 F HA 0.308 4.834 4.527 -0.001 0.000 0.313 278 F C 1.212 176.902 175.800 -0.184 0.000 1.121 278 F CA -0.838 57.137 58.000 -0.042 0.000 1.206 278 F CB 0.070 39.124 39.000 0.090 0.000 1.052 278 F HN -0.135 nan 8.300 nan 0.000 0.524 279 G N 0.164 108.951 108.800 -0.022 0.000 2.525 279 G HA2 0.112 4.071 3.960 -0.001 0.000 0.276 279 G HA3 0.112 4.071 3.960 -0.001 0.000 0.276 279 G C 0.095 175.034 174.900 0.064 0.000 1.388 279 G CA -0.644 44.464 45.100 0.015 0.000 1.050 279 G HN -0.115 nan 8.290 nan 0.000 0.520 280 K N 1.232 121.716 120.400 0.139 0.000 2.453 280 K HA 0.016 4.335 4.320 -0.001 0.000 0.280 280 K C -0.146 176.460 176.600 0.010 0.000 1.045 280 K CA 0.549 56.869 56.287 0.056 0.000 1.059 280 K CB 0.275 32.778 32.500 0.006 0.000 0.901 280 K HN 0.567 nan 8.250 nan 0.000 0.475 281 D N 2.294 122.694 120.400 0.000 0.000 2.945 281 D HA -0.175 4.465 4.640 -0.001 0.000 0.225 281 D C 0.591 176.888 176.300 -0.005 0.000 1.158 281 D CA 0.859 54.856 54.000 -0.006 0.000 0.805 281 D CB -0.134 40.659 40.800 -0.012 0.000 1.098 281 D HN 0.500 nan 8.370 nan 0.000 0.426 282 K N -0.429 119.969 120.400 -0.002 0.000 2.308 282 K HA 0.105 4.425 4.320 -0.001 0.000 0.197 282 K C 0.933 177.528 176.600 -0.009 0.000 1.049 282 K CA 0.378 56.653 56.287 -0.021 0.000 0.991 282 K CB 0.908 33.379 32.500 -0.049 0.000 0.836 282 K HN 0.180 nan 8.250 nan 0.000 0.500 283 S N 0.178 115.909 115.700 0.051 0.000 2.543 283 S HA 0.391 4.860 4.470 -0.001 0.000 0.271 283 S C -2.591 172.078 174.600 0.115 0.000 1.148 283 S CA -1.092 57.176 58.200 0.115 0.000 0.914 283 S CB 1.847 65.220 63.200 0.289 0.000 1.096 283 S HN -0.228 nan 8.310 nan 0.000 0.471 284 P HA 0.194 nan 4.420 nan 0.000 0.227 284 P C 0.643 178.001 177.300 0.097 0.000 1.161 284 P CA 0.534 63.678 63.100 0.073 0.000 0.788 284 P CB 0.194 31.928 31.700 0.057 0.000 0.822 285 K N -2.098 118.397 120.400 0.159 0.000 2.262 285 K HA 0.139 4.458 4.320 -0.001 0.000 0.200 285 K C 0.130 176.862 176.600 0.221 0.000 1.049 285 K CA 0.539 56.930 56.287 0.173 0.000 0.979 285 K CB 0.232 32.847 32.500 0.191 0.000 0.773 285 K HN 0.114 nan 8.250 nan 0.000 0.474 286 F N 0.998 120.975 119.950 0.045 0.000 2.615 286 F HA 0.249 4.776 4.527 -0.001 0.000 0.312 286 F C -1.973 173.809 175.800 -0.029 0.000 1.119 286 F CA -0.932 56.999 58.000 -0.115 0.000 0.979 286 F CB 1.919 40.613 39.000 -0.510 0.000 1.266 286 F HN -0.277 nan 8.300 nan 0.000 0.444 287 Q N 5.494 124.683 119.800 -1.019 0.000 2.363 287 Q HA 0.374 4.713 4.340 -0.001 0.000 0.265 287 Q C 0.369 175.666 176.000 -1.171 0.000 1.032 287 Q CA -0.501 54.850 55.803 -0.753 0.000 0.746 287 Q CB 1.797 30.305 28.738 -0.383 0.000 1.237 287 Q HN 0.798 nan 8.270 nan 0.000 0.475 288 L N 1.767 122.397 121.223 -0.987 0.000 2.131 288 L HA -0.000 4.339 4.340 -0.001 0.000 0.210 288 L C 0.251 176.627 176.870 -0.822 0.000 1.092 288 L CA 1.864 56.100 54.840 -1.008 0.000 0.759 288 L CB 0.073 41.471 42.059 -1.101 0.000 0.903 288 L HN 0.652 nan 8.230 nan 0.000 0.435 289 F N -0.576 119.188 119.950 -0.311 0.000 2.750 289 F HA 0.512 5.038 4.527 -0.001 0.000 0.297 289 F C 0.987 176.682 175.800 -0.175 0.000 1.138 289 F CA -0.396 57.482 58.000 -0.203 0.000 1.346 289 F CB -0.415 38.453 39.000 -0.219 0.000 0.965 289 F HN -0.017 nan 8.300 nan 0.000 0.514 290 G N -0.795 107.936 108.800 -0.115 0.000 2.533 290 G HA2 0.617 4.576 3.960 -0.001 0.000 0.304 290 G HA3 0.617 4.576 3.960 -0.001 0.000 0.304 290 G C -1.093 173.747 174.900 -0.100 0.000 1.263 290 G CA -0.640 44.400 45.100 -0.099 0.000 0.964 290 G HN 0.014 nan 8.290 nan 0.000 0.479 291 S N 1.113 116.782 115.700 -0.051 0.000 2.548 291 S HA 0.716 5.186 4.470 -0.001 0.000 0.286 291 S C -2.405 172.185 174.600 -0.016 0.000 1.098 291 S CA -0.765 57.419 58.200 -0.026 0.000 0.930 291 S CB 2.410 65.611 63.200 0.002 0.000 1.070 291 S HN 0.714 nan 8.310 nan 0.000 0.480 292 P HA 0.180 nan 4.420 nan 0.000 0.272 292 P C -0.192 177.115 177.300 0.012 0.000 1.240 292 P CA -0.330 62.774 63.100 0.007 0.000 0.791 292 P CB 0.403 32.114 31.700 0.019 0.000 0.978 293 S N -0.346 115.361 115.700 0.012 0.000 2.593 293 S HA 0.253 4.723 4.470 -0.001 0.000 0.300 293 S C 1.478 176.090 174.600 0.019 0.000 1.267 293 S CA 1.172 59.380 58.200 0.014 0.000 1.065 293 S CB -1.341 61.867 63.200 0.013 0.000 0.807 293 S HN 0.933 nan 8.310 nan 0.000 0.499 294 G N 3.525 112.339 108.800 0.022 0.000 2.199 294 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.254 294 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.254 294 G C -0.100 174.821 174.900 0.035 0.000 0.982 294 G CA 0.257 45.374 45.100 0.027 0.000 0.632 294 G HN 0.707 nan 8.290 nan 0.000 0.529 295 Q N -0.160 119.660 119.800 0.033 0.000 2.345 295 Q HA 0.719 5.059 4.340 -0.001 0.000 0.268 295 Q C -0.336 175.686 176.000 0.037 0.000 1.054 295 Q CA -0.470 55.356 55.803 0.040 0.000 0.835 295 Q CB 2.073 30.832 28.738 0.036 0.000 1.339 295 Q HN 0.226 nan 8.270 nan 0.000 0.447 296 K N 1.526 121.955 120.400 0.048 0.000 2.422 296 K HA 0.239 4.559 4.320 -0.001 0.000 0.251 296 K C -1.050 175.583 176.600 0.056 0.000 0.933 296 K CA -0.562 55.750 56.287 0.042 0.000 0.798 296 K CB 1.502 34.026 32.500 0.041 0.000 1.238 296 K HN 0.528 nan 8.250 nan 0.000 0.428 297 D N 1.595 122.025 120.400 0.051 0.000 2.697 297 D HA -0.219 4.421 4.640 -0.001 0.000 0.235 297 D C -0.237 176.115 176.300 0.086 0.000 1.167 297 D CA 0.766 54.815 54.000 0.082 0.000 0.656 297 D CB -1.120 39.746 40.800 0.110 0.000 1.025 297 D HN 0.357 nan 8.370 nan 0.000 0.419 298 L N 0.378 121.632 121.223 0.052 0.000 2.361 298 L HA 0.174 4.513 4.340 -0.001 0.000 0.278 298 L C 2.057 178.895 176.870 -0.053 0.000 1.113 298 L CA -0.373 54.478 54.840 0.019 0.000 0.849 298 L CB 0.447 42.513 42.059 0.011 0.000 1.155 298 L HN 0.274 nan 8.230 nan 0.000 0.452 299 L N 1.602 122.757 121.223 -0.113 0.000 3.417 299 L HA -0.341 3.999 4.340 -0.001 0.000 0.368 299 L C -0.307 176.186 176.870 -0.628 0.000 0.810 299 L CA 1.451 56.038 54.840 -0.423 0.000 3.108 299 L CB -1.091 40.535 42.059 -0.721 0.000 0.687 299 L HN 0.426 nan 8.230 nan 0.000 0.756 300 F N -0.859 119.178 119.950 0.146 0.000 2.643 300 F HA 0.504 5.031 4.527 -0.001 0.000 0.314 300 F C 0.418 176.325 175.800 0.179 0.000 1.096 300 F CA -1.054 57.091 58.000 0.241 0.000 0.953 300 F CB 1.020 40.210 39.000 0.317 0.000 1.345 300 F HN -0.252 nan 8.300 nan 0.000 0.468 301 K N 1.120 121.726 120.400 0.344 0.000 2.436 301 K HA 0.020 4.339 4.320 -0.001 0.000 0.275 301 K C 0.071 176.724 176.600 0.089 0.000 0.999 301 K CA 0.013 56.367 56.287 0.111 0.000 0.980 301 K CB 0.540 32.996 32.500 -0.072 0.000 0.919 301 K HN 0.572 nan 8.250 nan 0.000 0.484 302 D N 0.599 121.003 120.400 0.006 0.000 2.310 302 D HA -0.101 4.539 4.640 -0.001 0.000 0.212 302 D C 1.502 177.749 176.300 -0.089 0.000 0.965 302 D CA 1.185 55.182 54.000 -0.004 0.000 0.879 302 D CB 0.152 40.934 40.800 -0.030 0.000 0.921 302 D HN 0.501 nan 8.370 nan 0.000 0.510 303 S N -0.284 115.314 115.700 -0.170 0.000 2.558 303 S HA 0.272 4.741 4.470 -0.001 0.000 0.217 303 S C 1.059 175.540 174.600 -0.198 0.000 0.975 303 S CA -0.340 57.727 58.200 -0.222 0.000 0.912 303 S CB 0.175 63.161 63.200 -0.356 0.000 0.776 303 S HN 0.179 nan 8.310 nan 0.000 0.526 304 A N 2.161 124.821 122.820 -0.268 0.000 2.425 304 A HA 0.611 4.931 4.320 -0.001 0.000 0.249 304 A C 0.914 177.767 177.584 -1.219 0.000 1.084 304 A CA -0.438 51.228 52.037 -0.618 0.000 0.781 304 A CB -0.197 18.362 19.000 -0.735 0.000 1.019 304 A HN 0.810 nan 8.150 nan 0.000 0.490 305 I N -0.951 118.988 120.570 -1.051 0.000 4.240 305 I HA 0.602 4.771 4.170 -0.001 0.000 0.331 305 I C 0.519 176.207 176.117 -0.715 0.000 1.381 305 I CA 0.208 61.011 61.300 -0.827 0.000 1.136 305 I CB 0.153 37.921 38.000 -0.386 0.000 1.137 305 I HN 0.787 nan 8.210 nan 0.000 0.411 306 G N 0.915 109.145 108.800 -0.950 0.000 2.317 306 G HA2 0.417 4.376 3.960 -0.001 0.000 0.293 306 G HA3 0.417 4.376 3.960 -0.001 0.000 0.293 306 G C -1.954 172.500 174.900 -0.744 0.000 1.287 306 G CA -0.659 44.107 45.100 -0.556 0.000 0.850 306 G HN 0.015 nan 8.290 nan 0.000 0.515 307 F N -0.183 119.799 119.950 0.053 0.000 2.593 307 F HA 0.836 5.362 4.527 -0.001 0.000 0.320 307 F C 0.467 176.443 175.800 0.292 0.000 1.060 307 F CA -0.926 57.171 58.000 0.161 0.000 0.940 307 F CB 2.691 41.824 39.000 0.222 0.000 1.268 307 F HN 0.467 nan 8.300 nan 0.000 0.475 308 S N 1.516 117.521 115.700 0.507 0.000 2.707 308 S HA 0.414 4.883 4.470 -0.001 0.000 0.303 308 S C -0.739 173.972 174.600 0.185 0.000 1.132 308 S CA -0.726 57.662 58.200 0.313 0.000 1.046 308 S CB 0.653 63.952 63.200 0.166 0.000 1.004 308 S HN 0.701 nan 8.310 nan 0.000 0.483 309 R N 3.644 123.987 120.500 -0.261 0.000 2.522 309 R HA 0.289 4.629 4.340 -0.001 0.000 0.284 309 R C -0.690 175.474 176.300 -0.227 0.000 1.032 309 R CA -0.097 55.633 56.100 -0.616 0.000 1.049 309 R CB 0.319 29.699 30.300 -1.533 0.000 0.956 309 R HN 0.505 nan 8.270 nan 0.000 0.422 310 V N 7.965 127.816 119.914 -0.105 0.000 2.488 310 V HA 0.183 4.303 4.120 -0.001 0.000 0.277 310 V C -1.814 174.248 176.094 -0.055 0.000 1.046 310 V CA -1.615 60.681 62.300 -0.007 0.000 0.986 310 V CB 1.109 32.957 31.823 0.041 0.000 0.989 310 V HN 0.851 nan 8.190 nan 0.000 0.475 311 P HA 0.100 nan 4.420 nan 0.000 0.267 311 P C -2.384 174.904 177.300 -0.020 0.000 1.201 311 P CA -0.652 62.426 63.100 -0.036 0.000 0.775 311 P CB -0.180 31.516 31.700 -0.007 0.000 0.854 312 P HA 0.043 nan 4.420 nan 0.000 0.270 312 P C -0.077 177.225 177.300 0.003 0.000 1.223 312 P CA 0.012 63.103 63.100 -0.014 0.000 0.785 312 P CB 0.511 32.200 31.700 -0.019 0.000 0.923 313 R N -1.216 119.289 120.500 0.008 0.000 3.875 313 R HA -0.118 4.221 4.340 -0.001 0.000 0.321 313 R C -0.157 176.160 176.300 0.029 0.000 1.196 313 R CA 0.355 56.464 56.100 0.016 0.000 0.868 313 R CB -1.530 28.777 30.300 0.012 0.000 1.333 313 R HN 0.461 nan 8.270 nan 0.000 0.522 314 I N 2.690 123.283 120.570 0.038 0.000 2.307 314 I HA 0.098 4.267 4.170 -0.001 0.000 0.289 314 I C 0.738 176.898 176.117 0.073 0.000 1.021 314 I CA -0.781 60.559 61.300 0.068 0.000 1.224 314 I CB 0.820 38.877 38.000 0.096 0.000 1.376 314 I HN 0.078 nan 8.210 nan 0.000 0.470 315 D N 3.963 124.408 120.400 0.075 0.000 2.432 315 D HA 0.175 4.814 4.640 -0.001 0.000 0.258 315 D C 1.179 177.546 176.300 0.112 0.000 1.146 315 D CA -0.472 53.569 54.000 0.068 0.000 1.015 315 D CB 0.663 41.492 40.800 0.048 0.000 1.107 315 D HN 0.408 nan 8.370 nan 0.000 0.529 316 S N -0.155 115.600 115.700 0.092 0.000 2.378 316 S HA -0.221 4.249 4.470 -0.001 0.000 0.229 316 S C 2.168 176.887 174.600 0.198 0.000 1.052 316 S CA 1.429 59.714 58.200 0.141 0.000 1.084 316 S CB -1.675 61.572 63.200 0.079 0.000 0.950 316 S HN 0.751 nan 8.310 nan 0.000 0.440 317 G N 2.123 111.009 108.800 0.143 0.000 2.491 317 G HA2 -0.144 3.816 3.960 -0.001 0.000 0.218 317 G HA3 -0.144 3.816 3.960 -0.001 0.000 0.218 317 G C 1.496 176.480 174.900 0.141 0.000 1.180 317 G CA 1.213 46.404 45.100 0.152 0.000 0.774 317 G HN 0.535 nan 8.290 nan 0.000 0.562 318 L N -1.210 120.089 121.223 0.127 0.000 2.093 318 L HA -0.002 4.338 4.340 -0.001 0.000 0.208 318 L C 2.577 179.524 176.870 0.128 0.000 1.085 318 L CA 1.030 55.934 54.840 0.106 0.000 0.755 318 L CB -0.534 41.580 42.059 0.091 0.000 0.904 318 L HN 0.282 nan 8.230 nan 0.000 0.435 319 Y N 1.066 121.406 120.300 0.067 0.000 2.128 319 Y HA -0.245 4.305 4.550 -0.001 0.000 0.284 319 Y C 2.281 178.232 175.900 0.085 0.000 1.154 319 Y CA 1.633 59.780 58.100 0.078 0.000 1.149 319 Y CB -0.164 38.352 38.460 0.094 0.000 0.976 319 Y HN 0.001 nan 8.280 nan 0.000 0.505 320 L N -0.823 120.487 121.223 0.146 0.000 2.217 320 L HA -0.019 4.320 4.340 -0.001 0.000 0.211 320 L C 2.292 179.158 176.870 -0.006 0.000 1.107 320 L CA 0.846 55.726 54.840 0.066 0.000 0.783 320 L CB -0.900 41.274 42.059 0.193 0.000 0.919 320 L HN 0.341 nan 8.230 nan 0.000 0.442 321 G N -0.327 108.481 108.800 0.014 0.000 3.234 321 G HA2 0.035 3.995 3.960 -0.001 0.000 0.221 321 G HA3 0.035 3.995 3.960 -0.001 0.000 0.221 321 G C 0.400 175.278 174.900 -0.037 0.000 1.229 321 G CA 0.670 45.768 45.100 -0.002 0.000 0.909 321 G HN 0.423 nan 8.290 nan 0.000 0.510 322 S N -2.182 113.469 115.700 -0.082 0.000 2.754 322 S HA 0.557 5.027 4.470 -0.001 0.000 0.145 322 S C -0.169 174.342 174.600 -0.149 0.000 0.915 322 S CA -0.119 58.024 58.200 -0.095 0.000 0.981 322 S CB 0.205 63.365 63.200 -0.066 0.000 1.697 322 S HN 1.233 nan 8.310 nan 0.000 0.543 323 G N 0.000 108.699 108.800 -0.168 0.000 5.446 323 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 323 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 323 G CA 0.000 nan 45.100 nan 0.000 0.502 323 G HN 0.000 nan 8.290 nan 0.000 0.925