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 3a52_1_B DATA FIRST_RESID 1 DATA SEQUENCE MGMIIMVGDG MGPAYTSAYR YFQDNPDTEE IEQTVFDRLL VGMASTYPAR DATA SEQUENCE ESGYVTDSAA SATALATGFK SYNGAIAVDI NKRPLTTIMQ MAKARGMSTG DATA SEQUENCE VAVTAQVNHA TPAAFLTHNE SRKNYEAIAA DMLKSDADVI LGGGRKYFSE DATA SEQUENCE ALVSQFSAKG YQHITELAQL DSITQPKVLG LFAEVQLPWV IDDTDANTLS DATA SEQUENCE KLTQKSLDLL SQNEKGFVLL VEGSLIDWAG HNNDIATAMA EMQGFANAIE DATA SEQUENCE VVEQYIRQHP DTLLVVTADH NTGGLSIGAN GEYQWDTKLP KGISASPASI DATA SEQUENCE ATHAIAADDW QAGVNQQLGF DVNSTELQQL TNARMQGKST LEVALKKIID DATA SEQUENCE TRSYTGWTTS GHTGVDVQVF AMGPAADLFK GNQDNTHIAE KMMSLLPK 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 0.000 176.131 176.300 -0.282 0.000 1.140 1 M CA 0.000 55.242 55.300 -0.097 0.000 0.988 1 M CB 0.000 32.564 32.600 -0.060 0.000 1.302 2 G N 1.706 110.271 108.800 -0.392 0.000 2.389 2 G HA2 0.783 4.740 3.960 -0.006 0.000 0.317 2 G HA3 0.783 4.740 3.960 -0.006 0.000 0.317 2 G C -1.213 173.321 174.900 -0.611 0.000 1.137 2 G CA -0.836 43.615 45.100 -1.081 0.000 0.870 2 G HN 0.716 nan 8.290 nan 0.000 0.496 3 M N 0.976 120.191 119.600 -0.642 0.000 2.386 3 M HA 0.433 4.910 4.480 -0.006 0.000 0.293 3 M C -1.516 174.805 176.300 0.035 0.000 1.120 3 M CA -0.517 54.690 55.300 -0.156 0.000 0.909 3 M CB 2.728 35.285 32.600 -0.072 0.000 1.661 3 M HN 0.235 nan 8.290 nan 0.000 0.452 4 I N 3.661 124.261 120.570 0.049 0.000 2.478 4 I HA 0.437 4.603 4.170 -0.006 0.000 0.287 4 I C -1.057 175.066 176.117 0.011 0.000 1.042 4 I CA -0.396 60.938 61.300 0.055 0.000 1.067 4 I CB 1.885 39.903 38.000 0.029 0.000 1.233 4 I HN 0.517 nan 8.210 nan 0.000 0.431 5 I N 7.432 128.007 120.570 0.008 0.000 2.354 5 I HA 0.522 4.688 4.170 -0.006 0.000 0.286 5 I C -0.892 175.216 176.117 -0.014 0.000 1.007 5 I CA -0.507 60.794 61.300 0.002 0.000 1.167 5 I CB 0.572 38.604 38.000 0.054 0.000 1.320 5 I HN 0.452 nan 8.210 nan 0.000 0.458 6 M N 7.365 126.988 119.600 0.039 0.000 2.205 6 M HA 0.486 4.962 4.480 -0.006 0.000 0.344 6 M C -1.000 175.456 176.300 0.260 0.000 1.085 6 M CA -0.846 54.538 55.300 0.139 0.000 1.001 6 M CB 1.691 34.339 32.600 0.080 0.000 1.626 6 M HN 0.235 nan 8.290 nan 0.000 0.442 7 V N 2.337 122.367 119.914 0.194 0.000 2.384 7 V HA 0.502 4.619 4.120 -0.006 0.000 0.287 7 V C 0.522 176.446 176.094 -0.283 0.000 1.020 7 V CA -0.737 61.590 62.300 0.045 0.000 0.850 7 V CB 1.576 33.385 31.823 -0.024 0.000 0.987 7 V HN 1.025 nan 8.190 nan 0.000 0.436 8 G N 2.533 111.091 108.800 -0.404 0.000 2.663 8 G HA2 0.236 4.192 3.960 -0.006 0.000 0.320 8 G HA3 0.236 4.192 3.960 -0.006 0.000 0.320 8 G C -0.183 174.405 174.900 -0.520 0.000 0.937 8 G CA -0.272 44.286 45.100 -0.904 0.000 1.332 8 G HN 0.688 nan 8.290 nan 0.000 0.461 9 D N 2.171 122.304 120.400 -0.445 0.000 2.451 9 D HA 0.284 4.920 4.640 -0.006 0.000 0.254 9 D C 1.549 177.592 176.300 -0.429 0.000 1.204 9 D CA 1.399 55.197 54.000 -0.335 0.000 0.896 9 D CB 0.523 41.262 40.800 -0.101 0.000 1.136 9 D HN 0.726 nan 8.370 nan 0.000 0.499 10 G N 4.131 112.509 108.800 -0.702 0.000 2.179 10 G HA2 -0.316 3.640 3.960 -0.006 0.000 0.260 10 G HA3 -0.316 3.640 3.960 -0.006 0.000 0.260 10 G C 0.763 175.200 174.900 -0.772 0.000 0.977 10 G CA 0.363 45.061 45.100 -0.670 0.000 0.641 10 G HN 0.587 nan 8.290 nan 0.000 0.533 11 M N 2.382 121.571 119.600 -0.685 0.000 3.442 11 M HA 0.437 4.914 4.480 -0.006 0.000 0.232 11 M C 1.204 177.325 176.300 -0.298 0.000 1.508 11 M CA 0.529 55.443 55.300 -0.644 0.000 1.647 11 M CB -0.820 31.526 32.600 -0.423 0.000 1.126 11 M HN 0.303 nan 8.290 nan 0.000 0.557 12 G N 2.784 111.479 108.800 -0.174 0.000 2.683 12 G HA2 0.166 4.123 3.960 -0.006 0.000 0.260 12 G HA3 0.166 4.123 3.960 -0.006 0.000 0.260 12 G C -2.099 172.845 174.900 0.073 0.000 1.238 12 G CA -1.067 44.038 45.100 0.009 0.000 0.934 12 G HN 0.432 nan 8.290 nan 0.000 0.534 13 P HA -0.154 nan 4.420 nan 0.000 0.217 13 P C 2.012 179.304 177.300 -0.013 0.000 1.148 13 P CA 2.152 65.256 63.100 0.008 0.000 0.828 13 P CB 0.114 31.808 31.700 -0.009 0.000 0.783 14 A N -1.775 121.031 122.820 -0.022 0.000 1.933 14 A HA -0.218 4.099 4.320 -0.006 0.000 0.218 14 A C 1.965 179.429 177.584 -0.201 0.000 1.175 14 A CA 1.396 53.337 52.037 -0.159 0.000 0.628 14 A CB -1.798 17.044 19.000 -0.263 0.000 0.814 14 A HN 0.130 nan 8.150 nan 0.000 0.444 15 Y N 1.086 121.290 120.300 -0.160 0.000 2.145 15 Y HA -0.211 4.335 4.550 -0.007 0.000 0.286 15 Y C 3.182 179.002 175.900 -0.133 0.000 1.145 15 Y CA 2.015 60.033 58.100 -0.136 0.000 1.148 15 Y CB -1.024 37.356 38.460 -0.135 0.000 0.981 15 Y HN 0.493 nan 8.280 nan 0.000 0.507 16 T N -3.834 110.683 114.554 -0.062 0.000 2.867 16 T HA -0.122 4.225 4.350 -0.006 0.000 0.268 16 T C 2.029 176.702 174.700 -0.045 0.000 1.057 16 T CA 1.391 63.359 62.100 -0.220 0.000 1.136 16 T CB -0.635 67.992 68.868 -0.402 0.000 0.874 16 T HN 0.164 nan 8.240 nan 0.000 0.466 17 S N 1.669 117.313 115.700 -0.093 0.000 2.371 17 S HA 0.224 4.690 4.470 -0.006 0.000 0.224 17 S C 2.624 177.051 174.600 -0.287 0.000 1.029 17 S CA 0.774 58.851 58.200 -0.205 0.000 0.978 17 S CB -0.703 62.413 63.200 -0.141 0.000 0.833 17 S HN 0.744 nan 8.310 nan 0.000 0.466 18 A N 0.575 123.295 122.820 -0.167 0.000 1.902 18 A HA -0.114 4.202 4.320 -0.006 0.000 0.217 18 A C 1.936 179.695 177.584 0.291 0.000 1.181 18 A CA 1.478 53.450 52.037 -0.108 0.000 0.623 18 A CB -0.993 17.822 19.000 -0.308 0.000 0.818 18 A HN 0.554 nan 8.150 nan 0.000 0.443 19 Y N 0.553 120.924 120.300 0.118 0.000 2.207 19 Y HA -0.239 4.307 4.550 -0.007 0.000 0.287 19 Y C 2.504 178.550 175.900 0.244 0.000 1.156 19 Y CA 2.130 60.378 58.100 0.246 0.000 1.182 19 Y CB -0.329 38.264 38.460 0.221 0.000 0.979 19 Y HN 0.341 nan 8.280 nan 0.000 0.521 20 R N -0.926 119.591 120.500 0.028 0.000 2.073 20 R HA -0.212 4.124 4.340 -0.006 0.000 0.234 20 R C 2.099 178.377 176.300 -0.037 0.000 1.134 20 R CA 2.114 58.142 56.100 -0.121 0.000 0.952 20 R CB -0.795 29.338 30.300 -0.279 0.000 0.850 20 R HN 0.519 nan 8.270 nan 0.000 0.433 21 Y N -0.954 119.481 120.300 0.225 0.000 2.242 21 Y HA -0.210 4.336 4.550 -0.007 0.000 0.291 21 Y C 2.158 178.210 175.900 0.253 0.000 1.137 21 Y CA 0.542 58.803 58.100 0.270 0.000 1.181 21 Y CB -0.288 38.429 38.460 0.428 0.000 0.989 21 Y HN 0.105 nan 8.280 nan 0.000 0.527 22 F N 1.344 121.486 119.950 0.319 0.000 2.134 22 F HA -0.244 4.280 4.527 -0.006 0.000 0.299 22 F C 2.155 177.937 175.800 -0.029 0.000 1.097 22 F CA 1.536 59.598 58.000 0.103 0.000 1.264 22 F CB -0.217 38.880 39.000 0.161 0.000 1.001 22 F HN 0.006 nan 8.300 nan 0.000 0.479 23 Q N 0.145 119.882 119.800 -0.106 0.000 2.432 23 Q HA -0.057 4.279 4.340 -0.006 0.000 0.205 23 Q C 0.078 175.991 176.000 -0.144 0.000 0.945 23 Q CA 0.406 56.065 55.803 -0.240 0.000 0.924 23 Q CB -0.905 27.607 28.738 -0.377 0.000 1.016 23 Q HN 0.386 nan 8.270 nan 0.000 0.503 24 D N 2.118 122.489 120.400 -0.047 0.000 2.570 24 D HA -0.122 4.514 4.640 -0.006 0.000 0.243 24 D C -0.129 176.144 176.300 -0.044 0.000 1.171 24 D CA 0.346 54.348 54.000 0.004 0.000 0.879 24 D CB -0.023 40.839 40.800 0.104 0.000 1.143 24 D HN 0.066 nan 8.370 nan 0.000 0.511 25 N N 4.255 122.933 118.700 -0.037 0.000 2.438 25 N HA 0.041 4.777 4.740 -0.006 0.000 0.267 25 N C -1.680 173.810 175.510 -0.033 0.000 1.222 25 N CA -1.393 51.629 53.050 -0.046 0.000 0.930 25 N CB 0.938 39.405 38.487 -0.032 0.000 1.083 25 N HN 0.258 nan 8.380 nan 0.000 0.476 26 P HA -0.116 nan 4.420 nan 0.000 0.219 26 P C 0.062 177.348 177.300 -0.023 0.000 1.146 26 P CA 0.977 64.055 63.100 -0.035 0.000 0.808 26 P CB 0.282 31.953 31.700 -0.049 0.000 0.779 27 D N -1.228 119.158 120.400 -0.023 0.000 2.103 27 D HA -0.058 4.578 4.640 -0.006 0.000 0.199 27 D C 0.818 177.112 176.300 -0.009 0.000 0.978 27 D CA 1.178 55.169 54.000 -0.016 0.000 0.829 27 D CB -1.208 39.582 40.800 -0.017 0.000 0.981 27 D HN 0.233 nan 8.370 nan 0.000 0.464 28 T N -0.766 113.784 114.554 -0.007 0.000 2.901 28 T HA 0.158 4.504 4.350 -0.006 0.000 0.301 28 T C 1.061 175.764 174.700 0.005 0.000 1.012 28 T CA -0.475 61.624 62.100 -0.000 0.000 1.135 28 T CB 2.097 70.966 68.868 0.002 0.000 0.936 28 T HN -0.123 nan 8.240 nan 0.000 0.539 29 E N 1.550 121.755 120.200 0.007 0.000 2.072 29 E HA -0.128 4.218 4.350 -0.006 0.000 0.191 29 E C 1.061 177.673 176.600 0.020 0.000 0.985 29 E CA 0.939 57.346 56.400 0.011 0.000 0.801 29 E CB -0.007 29.698 29.700 0.009 0.000 0.750 29 E HN 0.853 nan 8.360 nan 0.000 0.452 30 E N 0.682 120.896 120.200 0.023 0.000 2.349 30 E HA 0.074 4.420 4.350 -0.006 0.000 0.262 30 E C -0.280 176.348 176.600 0.046 0.000 1.088 30 E CA -0.362 56.059 56.400 0.035 0.000 0.899 30 E CB 0.767 30.486 29.700 0.031 0.000 1.044 30 E HN 0.230 nan 8.360 nan 0.000 0.420 31 I N 1.935 122.546 120.570 0.069 0.000 2.297 31 I HA 0.069 4.235 4.170 -0.006 0.000 0.291 31 I C 0.567 176.726 176.117 0.071 0.000 1.033 31 I CA -0.782 60.574 61.300 0.093 0.000 1.253 31 I CB 0.777 38.877 38.000 0.166 0.000 1.396 31 I HN 0.541 nan 8.210 nan 0.000 0.476 32 E N 6.787 127.016 120.200 0.048 0.000 2.398 32 E HA 0.041 4.387 4.350 -0.006 0.000 0.263 32 E C -0.423 176.199 176.600 0.037 0.000 1.046 32 E CA 0.142 56.562 56.400 0.033 0.000 0.908 32 E CB 0.655 30.363 29.700 0.014 0.000 0.963 32 E HN 0.424 nan 8.360 nan 0.000 0.431 33 Q N 1.523 121.345 119.800 0.037 0.000 2.394 33 Q HA 0.224 4.560 4.340 -0.006 0.000 0.248 33 Q C -0.016 176.010 176.000 0.042 0.000 0.992 33 Q CA 0.243 56.074 55.803 0.047 0.000 0.888 33 Q CB 0.863 29.628 28.738 0.046 0.000 1.257 33 Q HN 0.809 nan 8.270 nan 0.000 0.462 34 T N -2.753 111.844 114.554 0.072 0.000 2.922 34 T HA 0.210 4.556 4.350 -0.006 0.000 0.281 34 T C 0.841 175.532 174.700 -0.015 0.000 1.005 34 T CA -0.749 61.399 62.100 0.081 0.000 0.982 34 T CB 0.939 69.969 68.868 0.268 0.000 1.158 34 T HN 0.369 nan 8.240 nan 0.000 0.566 35 V N 0.075 119.881 119.914 -0.180 0.000 2.626 35 V HA 0.019 4.135 4.120 -0.006 0.000 0.252 35 V C 1.890 177.748 176.094 -0.393 0.000 1.067 35 V CA 1.512 63.617 62.300 -0.327 0.000 1.081 35 V CB -1.296 30.227 31.823 -0.500 0.000 0.686 35 V HN 0.828 nan 8.190 nan 0.000 0.468 36 F N 0.460 120.287 119.950 -0.205 0.000 2.113 36 F HA -0.098 4.425 4.527 -0.007 0.000 0.297 36 F C 2.374 178.202 175.800 0.046 0.000 1.103 36 F CA 1.724 59.474 58.000 -0.417 0.000 1.248 36 F CB -0.593 38.176 39.000 -0.385 0.000 0.999 36 F HN 0.194 nan 8.300 nan 0.000 0.475 37 D N 0.333 120.889 120.400 0.261 0.000 2.123 37 D HA -0.151 4.485 4.640 -0.006 0.000 0.196 37 D C 2.214 178.619 176.300 0.175 0.000 0.992 37 D CA 1.211 55.344 54.000 0.222 0.000 0.833 37 D CB -0.450 40.437 40.800 0.145 0.000 0.954 37 D HN 0.295 nan 8.370 nan 0.000 0.455 38 R N -0.060 120.504 120.500 0.106 0.000 2.148 38 R HA 0.067 4.403 4.340 -0.006 0.000 0.227 38 R C 2.148 178.514 176.300 0.111 0.000 1.103 38 R CA 0.548 56.695 56.100 0.078 0.000 0.983 38 R CB -0.017 30.297 30.300 0.022 0.000 0.874 38 R HN 0.239 nan 8.270 nan 0.000 0.451 39 L N 0.475 121.798 121.223 0.165 0.000 2.590 39 L HA 0.151 4.488 4.340 -0.006 0.000 0.227 39 L C 0.464 177.574 176.870 0.401 0.000 1.099 39 L CA -0.514 54.468 54.840 0.236 0.000 0.872 39 L CB 0.021 42.177 42.059 0.163 0.000 1.088 39 L HN 0.105 nan 8.230 nan 0.000 0.479 40 L N 1.253 122.798 121.223 0.537 0.000 2.578 40 L HA -0.083 4.253 4.340 -0.006 0.000 0.279 40 L C 0.901 177.816 176.870 0.074 0.000 1.227 40 L CA 0.829 55.807 54.840 0.230 0.000 0.900 40 L CB 0.936 43.097 42.059 0.169 0.000 1.144 40 L HN 0.054 nan 8.230 nan 0.000 0.496 41 V N 1.466 121.363 119.914 -0.028 0.000 3.408 41 V HA 0.784 4.901 4.120 -0.006 0.000 0.263 41 V C 0.587 176.673 176.094 -0.013 0.000 1.503 41 V CA 0.559 62.871 62.300 0.021 0.000 1.046 41 V CB -0.180 31.697 31.823 0.089 0.000 0.851 41 V HN 0.997 nan 8.190 nan 0.000 0.435 42 G N -0.120 108.628 108.800 -0.087 0.000 2.500 42 G HA2 0.663 4.620 3.960 -0.006 0.000 0.299 42 G HA3 0.663 4.620 3.960 -0.006 0.000 0.299 42 G C -1.630 173.193 174.900 -0.127 0.000 1.242 42 G CA -0.642 44.416 45.100 -0.071 0.000 0.859 42 G HN 0.144 nan 8.290 nan 0.000 0.481 43 M N -0.456 119.100 119.600 -0.074 0.000 2.618 43 M HA 0.714 5.191 4.480 -0.006 0.000 0.281 43 M C -0.868 175.413 176.300 -0.031 0.000 1.267 43 M CA -0.846 54.408 55.300 -0.076 0.000 0.845 43 M CB 2.620 35.185 32.600 -0.059 0.000 1.732 43 M HN 1.081 nan 8.290 nan 0.000 0.461 44 A N 0.868 123.673 122.820 -0.024 0.000 2.515 44 A HA 0.806 5.122 4.320 -0.006 0.000 0.298 44 A C -0.640 176.943 177.584 -0.000 0.000 1.059 44 A CA -0.687 51.348 52.037 -0.002 0.000 0.698 44 A CB 1.455 20.460 19.000 0.009 0.000 1.289 44 A HN 0.802 nan 8.150 nan 0.000 0.404 45 S N 0.415 116.115 115.700 -0.001 0.000 2.584 45 S HA 0.478 4.944 4.470 -0.006 0.000 0.273 45 S C 0.773 175.315 174.600 -0.098 0.000 1.311 45 S CA 0.358 58.564 58.200 0.010 0.000 1.034 45 S CB 1.054 64.308 63.200 0.090 0.000 0.939 45 S HN 1.489 nan 8.310 nan 0.000 0.513 46 T N -2.041 112.494 114.554 -0.032 0.000 3.040 46 T HA 0.182 4.529 4.350 -0.006 0.000 0.266 46 T C 0.319 175.008 174.700 -0.018 0.000 1.005 46 T CA -0.529 61.550 62.100 -0.036 0.000 0.906 46 T CB -0.842 68.067 68.868 0.067 0.000 1.082 46 T HN 0.717 nan 8.240 nan 0.000 0.531 47 Y N 2.147 122.519 120.300 0.121 0.000 2.788 47 Y HA 0.469 5.012 4.550 -0.011 0.000 0.341 47 Y C -2.377 173.586 175.900 0.105 0.000 1.258 47 Y CA -2.368 55.815 58.100 0.139 0.000 1.503 47 Y CB -0.408 38.169 38.460 0.196 0.000 1.325 47 Y HN 0.012 nan 8.280 nan 0.000 0.614 48 P HA 0.347 nan 4.420 nan 0.000 0.321 48 P C -0.817 176.622 177.300 0.231 0.000 1.304 48 P CA -0.470 62.728 63.100 0.163 0.000 0.759 48 P CB 0.746 32.514 31.700 0.113 0.000 1.385 49 A N 0.148 123.060 122.820 0.154 0.000 2.520 49 A HA 0.000 4.317 4.320 -0.006 0.000 0.235 49 A C 1.850 179.503 177.584 0.114 0.000 1.065 49 A CA -0.096 52.032 52.037 0.152 0.000 0.764 49 A CB -0.550 18.533 19.000 0.137 0.000 1.002 49 A HN 0.626 nan 8.150 nan 0.000 0.502 50 R N 0.892 121.441 120.500 0.081 0.000 2.154 50 R HA -0.226 4.110 4.340 -0.006 0.000 0.248 50 R C 1.707 177.981 176.300 -0.044 0.000 1.155 50 R CA 2.263 58.358 56.100 -0.009 0.000 0.979 50 R CB -0.278 30.017 30.300 -0.009 0.000 0.869 50 R HN 0.971 nan 8.270 nan 0.000 0.452 51 E N -0.754 119.447 120.200 0.003 0.000 2.338 51 E HA -0.068 4.278 4.350 -0.006 0.000 0.197 51 E C 0.953 177.545 176.600 -0.013 0.000 1.007 51 E CA 1.193 57.587 56.400 -0.011 0.000 0.849 51 E CB 0.059 29.764 29.700 0.008 0.000 0.774 51 E HN 0.130 nan 8.360 nan 0.000 0.506 52 S N 0.250 115.956 115.700 0.011 0.000 2.577 52 S HA 0.335 4.802 4.470 -0.006 0.000 0.219 52 S C 0.696 175.276 174.600 -0.033 0.000 0.962 52 S CA 0.159 58.369 58.200 0.016 0.000 0.921 52 S CB 0.587 63.831 63.200 0.073 0.000 0.789 52 S HN 0.674 nan 8.310 nan 0.000 0.497 53 G N 1.155 109.876 108.800 -0.131 0.000 2.632 53 G HA2 -0.282 3.674 3.960 -0.006 0.000 0.224 53 G HA3 -0.282 3.674 3.960 -0.006 0.000 0.224 53 G C 0.029 174.769 174.900 -0.267 0.000 1.341 53 G CA -0.019 44.915 45.100 -0.276 0.000 0.880 53 G HN 0.390 nan 8.290 nan 0.000 0.566 54 Y N -0.651 119.686 120.300 0.062 0.000 2.510 54 Y HA 0.385 4.932 4.550 -0.005 0.000 0.273 54 Y C 1.629 177.610 175.900 0.134 0.000 1.119 54 Y CA 0.418 58.573 58.100 0.092 0.000 1.286 54 Y CB 0.671 39.162 38.460 0.051 0.000 1.061 54 Y HN 0.308 nan 8.280 nan 0.000 0.542 55 V N 1.066 121.112 119.914 0.219 0.000 2.333 55 V HA 0.151 4.267 4.120 -0.006 0.000 0.274 55 V C 0.373 176.551 176.094 0.139 0.000 1.028 55 V CA -0.632 61.777 62.300 0.182 0.000 0.851 55 V CB 1.076 32.988 31.823 0.148 0.000 1.000 55 V HN 0.076 nan 8.190 nan 0.000 0.456 56 T N 3.716 118.362 114.554 0.154 0.000 2.882 56 T HA 0.318 4.665 4.350 -0.006 0.000 0.287 56 T C -0.221 174.533 174.700 0.091 0.000 1.014 56 T CA -0.559 61.607 62.100 0.110 0.000 1.049 56 T CB 0.933 69.869 68.868 0.114 0.000 1.001 56 T HN 0.948 nan 8.240 nan 0.000 0.525 57 D N 1.033 121.451 120.400 0.031 0.000 2.569 57 D HA 0.356 4.993 4.640 -0.006 0.000 0.266 57 D C 0.967 177.277 176.300 0.017 0.000 1.164 57 D CA -0.621 53.375 54.000 -0.007 0.000 1.071 57 D CB 0.662 41.426 40.800 -0.060 0.000 1.183 57 D HN 0.396 nan 8.370 nan 0.000 0.613 58 S N -0.700 115.067 115.700 0.111 0.000 2.406 58 S HA -0.007 4.459 4.470 -0.006 0.000 0.228 58 S C 1.881 176.557 174.600 0.126 0.000 1.020 58 S CA 1.007 59.348 58.200 0.235 0.000 0.965 58 S CB -0.441 62.977 63.200 0.363 0.000 0.798 58 S HN 0.644 nan 8.310 nan 0.000 0.488 59 A N 1.756 124.591 122.820 0.025 0.000 1.873 59 A HA 0.129 4.446 4.320 -0.006 0.000 0.215 59 A C 2.365 179.919 177.584 -0.049 0.000 1.186 59 A CA 1.651 53.665 52.037 -0.038 0.000 0.616 59 A CB -1.123 17.811 19.000 -0.109 0.000 0.823 59 A HN 0.502 nan 8.150 nan 0.000 0.442 60 A N 0.330 123.120 122.820 -0.051 0.000 1.902 60 A HA -0.100 4.216 4.320 -0.006 0.000 0.217 60 A C 2.534 180.114 177.584 -0.006 0.000 1.181 60 A CA 2.462 54.464 52.037 -0.059 0.000 0.623 60 A CB -0.990 17.991 19.000 -0.033 0.000 0.818 60 A HN 0.972 nan 8.150 nan 0.000 0.443 61 S N 0.083 115.815 115.700 0.053 0.000 2.383 61 S HA 0.097 4.563 4.470 -0.006 0.000 0.227 61 S C 2.095 176.743 174.600 0.080 0.000 1.026 61 S CA 1.202 59.450 58.200 0.081 0.000 0.981 61 S CB -0.643 62.661 63.200 0.173 0.000 0.818 61 S HN 0.866 nan 8.310 nan 0.000 0.472 62 A N 1.756 124.638 122.820 0.105 0.000 1.930 62 A HA -0.005 4.311 4.320 -0.006 0.000 0.217 62 A C 2.392 179.970 177.584 -0.010 0.000 1.175 62 A CA 1.958 54.082 52.037 0.144 0.000 0.627 62 A CB -1.599 17.518 19.000 0.195 0.000 0.815 62 A HN 0.544 nan 8.150 nan 0.000 0.443 63 T N 0.233 114.757 114.554 -0.049 0.000 2.746 63 T HA -0.017 4.329 4.350 -0.006 0.000 0.267 63 T C 2.216 176.862 174.700 -0.089 0.000 1.039 63 T CA 1.500 63.536 62.100 -0.106 0.000 1.142 63 T CB -0.399 68.409 68.868 -0.101 0.000 0.866 63 T HN 0.594 nan 8.240 nan 0.000 0.444 64 A N 1.301 124.093 122.820 -0.047 0.000 1.877 64 A HA 0.008 4.325 4.320 -0.006 0.000 0.216 64 A C 2.268 179.817 177.584 -0.059 0.000 1.186 64 A CA 1.242 53.254 52.037 -0.041 0.000 0.620 64 A CB -0.851 18.125 19.000 -0.041 0.000 0.822 64 A HN 0.482 nan 8.150 nan 0.000 0.443 65 L N -1.081 120.121 121.223 -0.035 0.000 2.141 65 L HA -0.138 4.198 4.340 -0.006 0.000 0.209 65 L C 2.857 179.641 176.870 -0.142 0.000 1.094 65 L CA 0.988 55.833 54.840 0.008 0.000 0.763 65 L CB -0.347 41.813 42.059 0.169 0.000 0.908 65 L HN 0.449 nan 8.230 nan 0.000 0.437 66 A N -0.807 121.730 122.820 -0.473 0.000 2.095 66 A HA -0.048 4.269 4.320 -0.006 0.000 0.212 66 A C 2.193 179.575 177.584 -0.337 0.000 1.162 66 A CA 1.370 52.903 52.037 -0.840 0.000 0.753 66 A CB -0.288 17.758 19.000 -1.590 0.000 0.840 66 A HN 0.446 nan 8.150 nan 0.000 0.468 67 T N -6.365 108.092 114.554 -0.162 0.000 2.954 67 T HA 0.417 4.763 4.350 -0.006 0.000 0.252 67 T C 1.338 176.084 174.700 0.076 0.000 0.983 67 T CA 1.175 63.290 62.100 0.025 0.000 0.941 67 T CB 0.265 69.206 68.868 0.121 0.000 1.141 67 T HN 1.663 nan 8.240 nan 0.000 0.500 68 G N 1.087 109.860 108.800 -0.046 0.000 2.137 68 G HA2 -0.154 3.802 3.960 -0.006 0.000 0.237 68 G HA3 -0.154 3.802 3.960 -0.006 0.000 0.237 68 G C -0.249 174.422 174.900 -0.382 0.000 1.002 68 G CA -0.040 44.935 45.100 -0.209 0.000 0.702 68 G HN 0.558 nan 8.290 nan 0.000 0.515 69 F N 0.357 120.254 119.950 -0.089 0.000 2.540 69 F HA 0.596 5.121 4.527 -0.003 0.000 0.317 69 F C 0.567 176.330 175.800 -0.062 0.000 1.104 69 F CA -1.127 56.834 58.000 -0.066 0.000 0.913 69 F CB 1.602 40.571 39.000 -0.051 0.000 1.170 69 F HN -0.222 nan 8.300 nan 0.000 0.450 70 K N 1.285 121.772 120.400 0.145 0.000 2.138 70 K HA 0.646 4.963 4.320 -0.006 0.000 0.251 70 K C -0.205 176.451 176.600 0.095 0.000 1.015 70 K CA -0.217 56.123 56.287 0.088 0.000 0.917 70 K CB 1.635 34.200 32.500 0.108 0.000 1.021 70 K HN 0.670 nan 8.250 nan 0.000 0.485 71 S N -0.366 115.356 115.700 0.037 0.000 2.636 71 S HA 0.354 4.820 4.470 -0.006 0.000 0.266 71 S C -1.512 173.073 174.600 -0.024 0.000 1.147 71 S CA -0.908 57.283 58.200 -0.014 0.000 0.815 71 S CB 0.171 63.269 63.200 -0.169 0.000 1.119 71 S HN 0.438 nan 8.310 nan 0.000 0.470 72 Y N 1.494 121.803 120.300 0.015 0.000 2.426 72 Y HA 0.448 4.993 4.550 -0.007 0.000 0.344 72 Y C 0.432 176.330 175.900 -0.002 0.000 1.256 72 Y CA -0.482 57.620 58.100 0.004 0.000 1.451 72 Y CB -0.293 38.160 38.460 -0.011 0.000 1.342 72 Y HN 0.612 nan 8.280 nan 0.000 0.600 73 N N 1.036 119.815 118.700 0.132 0.000 2.440 73 N HA 0.274 5.010 4.740 -0.006 0.000 0.265 73 N C 0.790 176.335 175.510 0.060 0.000 1.239 73 N CA 0.872 53.950 53.050 0.045 0.000 0.909 73 N CB 0.229 38.745 38.487 0.048 0.000 1.066 73 N HN 1.070 nan 8.380 nan 0.000 0.474 74 G N 0.878 109.641 108.800 -0.061 0.000 2.218 74 G HA2 -0.243 3.714 3.960 -0.006 0.000 0.216 74 G HA3 -0.243 3.714 3.960 -0.006 0.000 0.216 74 G C 0.187 174.982 174.900 -0.174 0.000 0.994 74 G CA -0.100 44.963 45.100 -0.062 0.000 0.637 74 G HN 0.832 nan 8.290 nan 0.000 0.505 75 A N 0.895 123.427 122.820 -0.480 0.000 2.462 75 A HA 0.612 4.928 4.320 -0.006 0.000 0.243 75 A C 0.363 177.766 177.584 -0.303 0.000 1.076 75 A CA 0.344 52.000 52.037 -0.635 0.000 0.773 75 A CB 0.177 18.466 19.000 -1.185 0.000 1.010 75 A HN 0.680 nan 8.150 nan 0.000 0.493 76 I N 2.175 122.623 120.570 -0.203 0.000 2.555 76 I HA 0.367 4.533 4.170 -0.006 0.000 0.275 76 I C 0.954 177.009 176.117 -0.104 0.000 1.082 76 I CA 0.575 61.792 61.300 -0.138 0.000 1.167 76 I CB -0.258 37.671 38.000 -0.119 0.000 1.312 76 I HN 1.129 nan 8.210 nan 0.000 0.493 77 A N 4.502 127.256 122.820 -0.110 0.000 2.846 77 A HA -0.105 4.212 4.320 -0.006 0.000 0.287 77 A C 0.136 177.741 177.584 0.034 0.000 1.469 77 A CA 0.980 52.988 52.037 -0.049 0.000 0.757 77 A CB -1.944 16.994 19.000 -0.104 0.000 1.033 77 A HN 1.077 nan 8.150 nan 0.000 0.516 78 V N -2.433 117.448 119.914 -0.055 0.000 2.971 78 V HA 0.827 4.943 4.120 -0.006 0.000 0.309 78 V C -0.117 175.929 176.094 -0.081 0.000 1.130 78 V CA -0.492 61.780 62.300 -0.046 0.000 0.964 78 V CB 2.060 33.886 31.823 0.005 0.000 1.029 78 V HN 0.857 nan 8.190 nan 0.000 0.427 79 D N 3.039 123.394 120.400 -0.076 0.000 2.440 79 D HA 0.228 4.864 4.640 -0.006 0.000 0.269 79 D C 1.442 177.807 176.300 0.108 0.000 1.249 79 D CA -0.095 53.881 54.000 -0.040 0.000 1.055 79 D CB 0.450 41.173 40.800 -0.128 0.000 1.104 79 D HN 0.820 nan 8.370 nan 0.000 0.561 80 I N -3.548 117.103 120.570 0.135 0.000 2.850 80 I HA -0.066 4.100 4.170 -0.006 0.000 0.266 80 I C 0.458 176.641 176.117 0.109 0.000 1.257 80 I CA 0.825 62.250 61.300 0.208 0.000 1.465 80 I CB -0.542 37.540 38.000 0.137 0.000 1.091 80 I HN 0.074 nan 8.210 nan 0.000 0.467 81 N N 1.939 120.676 118.700 0.061 0.000 2.251 81 N HA 0.103 4.840 4.740 -0.006 0.000 0.217 81 N C -0.165 175.356 175.510 0.019 0.000 1.124 81 N CA 0.012 53.071 53.050 0.015 0.000 0.843 81 N CB 0.347 38.828 38.487 -0.009 0.000 1.024 81 N HN 0.380 nan 8.380 nan 0.000 0.501 82 K N 0.341 120.790 120.400 0.081 0.000 3.160 82 K HA -0.173 4.143 4.320 -0.006 0.000 0.280 82 K C -0.580 176.026 176.600 0.009 0.000 1.154 82 K CA 0.639 56.976 56.287 0.083 0.000 0.822 82 K CB -0.654 31.879 32.500 0.054 0.000 1.239 82 K HN 0.120 nan 8.250 nan 0.000 0.489 83 R N 0.130 120.611 120.500 -0.031 0.000 2.349 83 R HA 0.282 4.618 4.340 -0.006 0.000 0.299 83 R C -2.550 173.683 176.300 -0.111 0.000 1.027 83 R CA -2.886 53.165 56.100 -0.081 0.000 0.958 83 R CB -0.059 30.176 30.300 -0.109 0.000 1.047 83 R HN -0.091 nan 8.270 nan 0.000 0.468 84 P HA 0.070 nan 4.420 nan 0.000 0.267 84 P C -0.594 176.581 177.300 -0.208 0.000 1.205 84 P CA -0.162 62.812 63.100 -0.210 0.000 0.765 84 P CB 0.516 31.969 31.700 -0.412 0.000 0.828 85 L N 3.089 124.266 121.223 -0.076 0.000 2.331 85 L HA 0.395 4.731 4.340 -0.006 0.000 0.275 85 L C 0.663 177.582 176.870 0.082 0.000 1.022 85 L CA 0.073 54.861 54.840 -0.088 0.000 0.812 85 L CB 0.703 42.694 42.059 -0.113 0.000 1.257 85 L HN 0.226 nan 8.230 nan 0.000 0.435 86 T N 1.301 115.884 114.554 0.048 0.000 2.794 86 T HA 0.390 4.736 4.350 -0.006 0.000 0.296 86 T C 0.497 175.258 174.700 0.100 0.000 0.949 86 T CA -0.407 61.756 62.100 0.105 0.000 1.101 86 T CB 0.316 69.224 68.868 0.066 0.000 0.905 86 T HN 0.777 nan 8.240 nan 0.000 0.516 87 T N 0.755 115.362 114.554 0.088 0.000 2.881 87 T HA 0.409 4.755 4.350 -0.006 0.000 0.278 87 T C 1.486 176.202 174.700 0.026 0.000 0.982 87 T CA -0.980 61.116 62.100 -0.007 0.000 0.989 87 T CB 0.666 69.486 68.868 -0.081 0.000 1.058 87 T HN 0.503 nan 8.240 nan 0.000 0.529 88 I N 0.402 120.975 120.570 0.006 0.000 2.614 88 I HA -0.132 4.035 4.170 -0.006 0.000 0.258 88 I C 1.886 178.067 176.117 0.108 0.000 1.189 88 I CA 1.049 62.390 61.300 0.069 0.000 1.462 88 I CB -0.099 37.958 38.000 0.096 0.000 1.092 88 I HN 0.575 nan 8.210 nan 0.000 0.442 89 M N -0.161 119.517 119.600 0.129 0.000 2.099 89 M HA -0.199 4.277 4.480 -0.006 0.000 0.262 89 M C 2.180 178.547 176.300 0.111 0.000 1.067 89 M CA 1.732 57.120 55.300 0.147 0.000 1.124 89 M CB -1.308 31.398 32.600 0.177 0.000 1.353 89 M HN 0.327 nan 8.290 nan 0.000 0.410 90 Q N -0.292 119.566 119.800 0.097 0.000 2.050 90 Q HA -0.118 4.218 4.340 -0.006 0.000 0.202 90 Q C 2.152 178.199 176.000 0.079 0.000 0.980 90 Q CA 1.466 57.324 55.803 0.093 0.000 0.840 90 Q CB -0.191 28.610 28.738 0.106 0.000 0.898 90 Q HN 0.494 nan 8.270 nan 0.000 0.424 91 M N -0.103 119.541 119.600 0.075 0.000 2.108 91 M HA -0.198 4.278 4.480 -0.006 0.000 0.261 91 M C 2.360 178.699 176.300 0.065 0.000 1.066 91 M CA 1.483 56.821 55.300 0.064 0.000 1.107 91 M CB -0.372 32.264 32.600 0.061 0.000 1.356 91 M HN 0.263 nan 8.290 nan 0.000 0.406 92 A N 0.502 123.368 122.820 0.077 0.000 1.877 92 A HA -0.156 4.160 4.320 -0.006 0.000 0.216 92 A C 2.154 179.783 177.584 0.075 0.000 1.186 92 A CA 1.465 53.549 52.037 0.078 0.000 0.620 92 A CB -0.433 18.627 19.000 0.100 0.000 0.822 92 A HN 0.276 nan 8.150 nan 0.000 0.443 93 K N 0.095 120.544 120.400 0.080 0.000 2.063 93 K HA -0.086 4.231 4.320 -0.006 0.000 0.208 93 K C 2.131 178.765 176.600 0.058 0.000 1.048 93 K CA 1.384 57.715 56.287 0.072 0.000 0.928 93 K CB -0.953 31.592 32.500 0.076 0.000 0.713 93 K HN 0.469 nan 8.250 nan 0.000 0.442 94 A N 1.271 124.124 122.820 0.055 0.000 2.070 94 A HA -0.132 4.185 4.320 -0.006 0.000 0.220 94 A C 1.761 179.369 177.584 0.040 0.000 1.159 94 A CA 1.106 53.169 52.037 0.044 0.000 0.656 94 A CB -0.264 18.761 19.000 0.043 0.000 0.800 94 A HN 0.256 nan 8.150 nan 0.000 0.453 95 R N -1.427 119.100 120.500 0.044 0.000 2.466 95 R HA 0.279 4.615 4.340 -0.006 0.000 0.279 95 R C 1.050 177.375 176.300 0.042 0.000 0.976 95 R CA 0.429 56.552 56.100 0.039 0.000 1.081 95 R CB 0.033 30.356 30.300 0.039 0.000 1.215 95 R HN 0.571 nan 8.270 nan 0.000 0.546 96 G N 1.403 110.230 108.800 0.045 0.000 2.153 96 G HA2 -0.322 3.634 3.960 -0.006 0.000 0.252 96 G HA3 -0.322 3.634 3.960 -0.006 0.000 0.252 96 G C 0.153 175.088 174.900 0.059 0.000 0.994 96 G CA 0.295 45.423 45.100 0.046 0.000 0.698 96 G HN 0.216 nan 8.290 nan 0.000 0.521 97 M N 0.639 120.280 119.600 0.069 0.000 2.359 97 M HA 0.504 4.980 4.480 -0.006 0.000 0.322 97 M C 0.710 177.076 176.300 0.111 0.000 1.166 97 M CA -0.361 54.995 55.300 0.093 0.000 1.067 97 M CB 1.449 34.102 32.600 0.087 0.000 1.523 97 M HN 0.092 nan 8.290 nan 0.000 0.467 98 S N 0.524 116.315 115.700 0.151 0.000 2.610 98 S HA 0.617 5.084 4.470 -0.006 0.000 0.273 98 S C -0.124 174.573 174.600 0.162 0.000 1.274 98 S CA -0.853 57.427 58.200 0.133 0.000 1.023 98 S CB 1.059 64.325 63.200 0.111 0.000 0.962 98 S HN 0.756 nan 8.310 nan 0.000 0.523 99 T N -1.339 113.285 114.554 0.117 0.000 2.896 99 T HA 0.889 5.236 4.350 -0.006 0.000 0.297 99 T C -0.296 174.454 174.700 0.083 0.000 1.108 99 T CA -0.806 61.369 62.100 0.124 0.000 1.004 99 T CB 1.907 70.855 68.868 0.133 0.000 1.159 99 T HN 0.914 nan 8.240 nan 0.000 0.499 100 G N -0.188 108.653 108.800 0.068 0.000 2.547 100 G HA2 0.631 4.587 3.960 -0.006 0.000 0.291 100 G HA3 0.631 4.587 3.960 -0.006 0.000 0.291 100 G C -1.320 173.586 174.900 0.009 0.000 1.471 100 G CA -0.195 44.927 45.100 0.036 0.000 0.798 100 G HN 1.779 nan 8.290 nan 0.000 0.504 101 V N -2.568 117.348 119.914 0.004 0.000 2.760 101 V HA 0.974 5.091 4.120 -0.006 0.000 0.309 101 V C -0.195 175.884 176.094 -0.024 0.000 1.077 101 V CA -0.623 61.658 62.300 -0.031 0.000 0.910 101 V CB 1.421 33.235 31.823 -0.014 0.000 1.008 101 V HN 2.263 nan 8.190 nan 0.000 0.424 102 A N 4.402 127.196 122.820 -0.043 0.000 2.411 102 A HA 0.940 5.256 4.320 -0.006 0.000 0.285 102 A C -0.520 177.044 177.584 -0.033 0.000 1.129 102 A CA -0.044 51.974 52.037 -0.030 0.000 0.736 102 A CB 1.417 20.389 19.000 -0.048 0.000 1.186 102 A HN 2.388 nan 8.150 nan 0.000 0.445 103 V N -0.119 119.779 119.914 -0.027 0.000 3.167 103 V HA 0.836 4.952 4.120 -0.006 0.000 0.310 103 V C 0.544 176.591 176.094 -0.079 0.000 1.207 103 V CA 0.108 62.378 62.300 -0.049 0.000 1.059 103 V CB 1.371 33.170 31.823 -0.039 0.000 1.079 103 V HN 1.103 nan 8.190 nan 0.000 0.446 104 T N -1.972 112.496 114.554 -0.143 0.000 3.022 104 T HA 0.606 4.952 4.350 -0.006 0.000 0.250 104 T C 0.769 175.263 174.700 -0.344 0.000 1.060 104 T CA 0.656 62.625 62.100 -0.217 0.000 1.013 104 T CB 0.195 68.921 68.868 -0.235 0.000 0.982 104 T HN 1.502 nan 8.240 nan 0.000 0.508 105 A N 2.244 124.858 122.820 -0.343 0.000 2.450 105 A HA 0.622 4.939 4.320 -0.006 0.000 0.281 105 A C 0.356 177.844 177.584 -0.160 0.000 1.372 105 A CA -0.907 50.863 52.037 -0.445 0.000 0.886 105 A CB 0.351 19.047 19.000 -0.508 0.000 1.462 105 A HN 0.483 nan 8.150 nan 0.000 0.514 106 Q N 0.300 120.085 119.800 -0.025 0.000 2.364 106 Q HA 0.165 4.501 4.340 -0.006 0.000 0.267 106 Q C 1.015 177.117 176.000 0.170 0.000 0.999 106 Q CA 0.338 56.225 55.803 0.140 0.000 0.886 106 Q CB 0.452 29.371 28.738 0.301 0.000 1.243 106 Q HN 1.089 nan 8.270 nan 0.000 0.415 107 V N 0.097 120.107 119.914 0.160 0.000 2.688 107 V HA -0.261 3.855 4.120 -0.006 0.000 0.256 107 V C 1.074 177.292 176.094 0.207 0.000 1.084 107 V CA 1.967 64.354 62.300 0.145 0.000 1.103 107 V CB -1.023 30.846 31.823 0.077 0.000 0.688 107 V HN 0.859 nan 8.190 nan 0.000 0.480 108 N N -0.590 118.260 118.700 0.251 0.000 2.279 108 N HA 0.072 4.808 4.740 -0.006 0.000 0.226 108 N C 0.203 175.843 175.510 0.216 0.000 1.126 108 N CA -0.239 52.925 53.050 0.191 0.000 0.846 108 N CB -0.684 37.869 38.487 0.111 0.000 1.050 108 N HN 0.728 nan 8.380 nan 0.000 0.502 109 H N 0.406 119.582 119.070 0.176 0.000 2.597 109 H HA 0.523 5.075 4.556 -0.006 0.000 0.370 109 H C 1.467 176.872 175.328 0.130 0.000 1.281 109 H CA 0.682 56.867 56.048 0.229 0.000 1.422 109 H CB 1.308 31.222 29.762 0.254 0.000 1.524 109 H HN 0.120 nan 8.280 nan 0.000 0.607 110 A N 1.645 124.302 122.820 -0.271 0.000 1.873 110 A HA -0.318 3.999 4.320 -0.006 0.000 0.219 110 A C 2.327 179.953 177.584 0.069 0.000 1.269 110 A CA 2.968 54.930 52.037 -0.126 0.000 0.671 110 A CB -1.565 17.345 19.000 -0.150 0.000 0.842 110 A HN 0.854 nan 8.150 nan 0.000 0.460 111 T N 0.780 115.441 114.554 0.178 0.000 2.555 111 T HA -0.127 4.219 4.350 -0.006 0.000 0.264 111 T C -0.041 174.817 174.700 0.264 0.000 1.083 111 T CA 2.123 64.362 62.100 0.231 0.000 1.179 111 T CB -1.519 67.464 68.868 0.191 0.000 0.863 111 T HN 0.573 nan 8.240 nan 0.000 0.412 112 P HA -0.093 nan 4.420 nan 0.000 0.217 112 P C 1.398 178.811 177.300 0.189 0.000 1.148 112 P CA 1.660 64.843 63.100 0.139 0.000 0.828 112 P CB -0.228 31.529 31.700 0.094 0.000 0.783 113 A N 0.778 123.682 122.820 0.139 0.000 1.933 113 A HA -0.068 4.249 4.320 -0.006 0.000 0.218 113 A C 2.529 180.137 177.584 0.040 0.000 1.175 113 A CA 2.179 54.256 52.037 0.067 0.000 0.628 113 A CB -1.524 17.473 19.000 -0.006 0.000 0.814 113 A HN 0.256 nan 8.150 nan 0.000 0.444 114 A N -1.653 121.217 122.820 0.083 0.000 2.015 114 A HA 0.085 4.402 4.320 -0.006 0.000 0.219 114 A C 1.786 179.326 177.584 -0.072 0.000 1.163 114 A CA 1.294 53.322 52.037 -0.016 0.000 0.646 114 A CB -0.608 18.384 19.000 -0.014 0.000 0.806 114 A HN 0.462 nan 8.150 nan 0.000 0.448 115 F N -0.932 118.997 119.950 -0.035 0.000 2.569 115 F HA 0.208 4.731 4.527 -0.007 0.000 0.295 115 F C 1.713 177.491 175.800 -0.037 0.000 1.115 115 F CA 0.771 58.761 58.000 -0.018 0.000 1.450 115 F CB 0.103 39.115 39.000 0.020 0.000 1.107 115 F HN 0.077 nan 8.300 nan 0.000 0.563 116 L N -1.422 119.870 121.223 0.116 0.000 2.749 116 L HA 0.218 4.555 4.340 -0.006 0.000 0.242 116 L C 0.736 177.567 176.870 -0.064 0.000 1.103 116 L CA 0.265 55.137 54.840 0.053 0.000 0.906 116 L CB 0.105 42.234 42.059 0.116 0.000 1.228 116 L HN 0.053 nan 8.230 nan 0.000 0.517 117 T N -3.394 111.060 114.554 -0.167 0.000 2.804 117 T HA 0.536 4.882 4.350 -0.006 0.000 0.290 117 T C -1.013 173.394 174.700 -0.489 0.000 1.099 117 T CA -0.610 61.349 62.100 -0.235 0.000 1.011 117 T CB 2.128 70.957 68.868 -0.066 0.000 1.291 117 T HN 0.011 nan 8.240 nan 0.000 0.523 118 H N 0.402 119.462 119.070 -0.017 0.000 2.689 118 H HA 0.772 5.324 4.556 -0.007 0.000 0.346 118 H C -0.426 174.878 175.328 -0.040 0.000 1.037 118 H CA -0.631 55.395 56.048 -0.036 0.000 1.234 118 H CB 1.491 31.231 29.762 -0.036 0.000 1.572 118 H HN 0.671 nan 8.280 nan 0.000 0.524 119 N N 1.511 120.239 118.700 0.046 0.000 2.555 119 N HA -0.019 4.718 4.740 -0.006 0.000 0.265 119 N C 0.379 175.892 175.510 0.005 0.000 1.135 119 N CA -0.428 52.626 53.050 0.008 0.000 0.925 119 N CB 1.868 40.331 38.487 -0.040 0.000 1.662 119 N HN 0.915 nan 8.380 nan 0.000 0.489 120 E N 0.151 120.371 120.200 0.033 0.000 2.347 120 E HA 0.017 4.364 4.350 -0.006 0.000 0.196 120 E C -0.052 176.616 176.600 0.113 0.000 1.008 120 E CA 0.529 56.993 56.400 0.106 0.000 0.852 120 E CB 0.266 30.023 29.700 0.094 0.000 0.783 120 E HN 0.213 nan 8.360 nan 0.000 0.505 121 S N -0.197 115.508 115.700 0.009 0.000 2.614 121 S HA 0.226 4.693 4.470 -0.006 0.000 0.275 121 S C 0.434 174.948 174.600 -0.143 0.000 1.161 121 S CA -0.932 57.250 58.200 -0.031 0.000 0.969 121 S CB 1.316 64.503 63.200 -0.022 0.000 1.059 121 S HN 0.370 nan 8.310 nan 0.000 0.482 122 R N 3.550 123.935 120.500 -0.191 0.000 2.200 122 R HA -0.046 4.290 4.340 -0.006 0.000 0.234 122 R C 1.155 177.124 176.300 -0.552 0.000 1.127 122 R CA 1.395 57.296 56.100 -0.333 0.000 0.989 122 R CB -0.402 29.719 30.300 -0.298 0.000 0.869 122 R HN 0.495 nan 8.270 nan 0.000 0.459 123 K N 0.866 121.039 120.400 -0.379 0.000 2.365 123 K HA -0.008 4.308 4.320 -0.006 0.000 0.199 123 K C 0.155 176.562 176.600 -0.321 0.000 1.045 123 K CA 0.900 56.966 56.287 -0.369 0.000 0.962 123 K CB -0.042 32.379 32.500 -0.132 0.000 0.759 123 K HN 0.383 nan 8.250 nan 0.000 0.469 124 N N 1.113 119.652 118.700 -0.268 0.000 3.254 124 N HA -0.002 4.734 4.740 -0.006 0.000 0.308 124 N C -0.097 175.308 175.510 -0.175 0.000 1.281 124 N CA -0.310 52.651 53.050 -0.148 0.000 1.212 124 N CB 0.100 38.527 38.487 -0.100 0.000 1.478 124 N HN 0.124 nan 8.380 nan 0.000 0.548 125 Y N 1.325 121.542 120.300 -0.140 0.000 2.151 125 Y HA -0.301 4.245 4.550 -0.006 0.000 0.284 125 Y C 2.646 178.414 175.900 -0.219 0.000 1.166 125 Y CA 1.196 59.131 58.100 -0.274 0.000 1.163 125 Y CB -0.054 38.120 38.460 -0.477 0.000 0.974 125 Y HN 0.470 nan 8.280 nan 0.000 0.511 126 E N 0.555 120.788 120.200 0.055 0.000 2.051 126 E HA -0.209 4.138 4.350 -0.006 0.000 0.192 126 E C 2.268 178.834 176.600 -0.057 0.000 0.991 126 E CA 1.521 57.921 56.400 0.001 0.000 0.799 126 E CB -0.896 28.823 29.700 0.031 0.000 0.748 126 E HN 0.354 nan 8.360 nan 0.000 0.449 127 A N 1.536 124.329 122.820 -0.044 0.000 1.898 127 A HA -0.022 4.295 4.320 -0.006 0.000 0.216 127 A C 2.536 180.090 177.584 -0.050 0.000 1.181 127 A CA 1.337 53.348 52.037 -0.043 0.000 0.620 127 A CB -0.670 18.309 19.000 -0.034 0.000 0.819 127 A HN 0.281 nan 8.150 nan 0.000 0.442 128 I N -0.168 120.360 120.570 -0.071 0.000 2.163 128 I HA -0.315 3.851 4.170 -0.006 0.000 0.243 128 I C 3.022 179.116 176.117 -0.038 0.000 1.085 128 I CA 1.124 62.388 61.300 -0.060 0.000 1.347 128 I CB -0.426 37.516 38.000 -0.096 0.000 1.044 128 I HN 0.369 nan 8.210 nan 0.000 0.408 129 A N 0.831 123.578 122.820 -0.121 0.000 1.892 129 A HA -0.250 4.066 4.320 -0.006 0.000 0.218 129 A C 2.533 180.077 177.584 -0.067 0.000 1.188 129 A CA 2.229 54.110 52.037 -0.260 0.000 0.631 129 A CB -0.985 17.547 19.000 -0.781 0.000 0.822 129 A HN 0.464 nan 8.150 nan 0.000 0.447 130 A N -0.784 121.994 122.820 -0.070 0.000 1.972 130 A HA -0.169 4.148 4.320 -0.006 0.000 0.219 130 A C 1.844 179.437 177.584 0.016 0.000 1.169 130 A CA 1.966 54.004 52.037 0.002 0.000 0.635 130 A CB -0.562 18.424 19.000 -0.024 0.000 0.810 130 A HN 0.447 nan 8.150 nan 0.000 0.446 131 D N -0.518 119.893 120.400 0.017 0.000 2.219 131 D HA -0.063 4.574 4.640 -0.006 0.000 0.205 131 D C 1.898 178.229 176.300 0.052 0.000 0.970 131 D CA 0.880 54.895 54.000 0.026 0.000 0.851 131 D CB -0.229 40.586 40.800 0.024 0.000 0.943 131 D HN 0.492 nan 8.370 nan 0.000 0.488 132 M N -0.290 119.381 119.600 0.119 0.000 2.446 132 M HA -0.080 4.397 4.480 -0.006 0.000 0.263 132 M C 2.052 178.412 176.300 0.100 0.000 1.066 132 M CA 0.466 55.878 55.300 0.187 0.000 1.087 132 M CB 0.068 32.875 32.600 0.345 0.000 1.406 132 M HN 0.057 nan 8.290 nan 0.000 0.459 133 L N 0.223 121.389 121.223 -0.095 0.000 2.362 133 L HA -0.151 4.186 4.340 -0.006 0.000 0.219 133 L C 1.774 178.536 176.870 -0.181 0.000 1.134 133 L CA 1.063 55.607 54.840 -0.494 0.000 0.807 133 L CB -0.140 41.578 42.059 -0.569 0.000 0.927 133 L HN 0.219 nan 8.230 nan 0.000 0.447 134 K N -1.025 119.345 120.400 -0.049 0.000 2.354 134 K HA 0.092 4.408 4.320 -0.006 0.000 0.194 134 K C 2.042 178.676 176.600 0.056 0.000 1.038 134 K CA 0.859 57.150 56.287 0.006 0.000 1.052 134 K CB 0.273 32.783 32.500 0.016 0.000 0.861 134 K HN 0.304 nan 8.250 nan 0.000 0.535 135 S N 0.953 116.702 115.700 0.082 0.000 2.423 135 S HA -0.163 4.303 4.470 -0.006 0.000 0.231 135 S C 0.750 175.428 174.600 0.128 0.000 1.014 135 S CA 1.217 59.482 58.200 0.109 0.000 0.965 135 S CB -0.240 63.033 63.200 0.123 0.000 0.785 135 S HN 0.345 nan 8.310 nan 0.000 0.495 136 D N 0.355 120.854 120.400 0.164 0.000 3.041 136 D HA -0.161 4.476 4.640 -0.006 0.000 0.220 136 D C 0.096 176.512 176.300 0.193 0.000 1.157 136 D CA 0.807 54.913 54.000 0.177 0.000 0.876 136 D CB -1.660 39.197 40.800 0.094 0.000 1.107 136 D HN 0.860 nan 8.370 nan 0.000 0.422 137 A N 0.178 123.150 122.820 0.254 0.000 2.546 137 A HA 0.272 4.588 4.320 -0.006 0.000 0.243 137 A C 1.100 178.828 177.584 0.240 0.000 1.063 137 A CA 0.765 52.935 52.037 0.221 0.000 0.757 137 A CB 0.293 19.424 19.000 0.219 0.000 0.991 137 A HN 0.355 nan 8.150 nan 0.000 0.503 138 D N 0.689 121.159 120.400 0.117 0.000 2.183 138 D HA 0.096 4.732 4.640 -0.006 0.000 0.203 138 D C -0.008 176.344 176.300 0.088 0.000 0.969 138 D CA 1.193 55.218 54.000 0.042 0.000 0.842 138 D CB 0.056 40.856 40.800 0.001 0.000 0.957 138 D HN 0.252 nan 8.370 nan 0.000 0.484 139 V N 1.347 121.323 119.914 0.104 0.000 2.525 139 V HA 0.373 4.489 4.120 -0.006 0.000 0.299 139 V C -0.718 175.433 176.094 0.095 0.000 1.034 139 V CA -0.642 61.708 62.300 0.082 0.000 0.863 139 V CB 2.207 34.031 31.823 0.001 0.000 0.999 139 V HN 0.011 nan 8.190 nan 0.000 0.423 140 I N 6.524 127.148 120.570 0.091 0.000 2.493 140 I HA 0.480 4.646 4.170 -0.006 0.000 0.279 140 I C -1.027 175.083 176.117 -0.013 0.000 1.045 140 I CA -0.150 61.172 61.300 0.036 0.000 1.106 140 I CB 1.452 39.456 38.000 0.007 0.000 1.216 140 I HN 0.348 nan 8.210 nan 0.000 0.459 141 L N 5.687 126.923 121.223 0.023 0.000 2.386 141 L HA 0.962 5.298 4.340 -0.006 0.000 0.271 141 L C 0.388 177.314 176.870 0.094 0.000 0.993 141 L CA -0.377 54.520 54.840 0.095 0.000 0.819 141 L CB 2.065 44.218 42.059 0.156 0.000 1.294 141 L HN 0.756 nan 8.230 nan 0.000 0.414 142 G N 1.340 110.234 108.800 0.156 0.000 2.441 142 G HA2 0.384 4.340 3.960 -0.006 0.000 0.222 142 G HA3 0.384 4.340 3.960 -0.006 0.000 0.222 142 G C -0.835 174.117 174.900 0.087 0.000 1.254 142 G CA -0.051 45.114 45.100 0.109 0.000 0.959 142 G HN 0.829 nan 8.290 nan 0.000 0.474 143 G N -2.038 106.771 108.800 0.015 0.000 2.702 143 G HA2 0.659 4.615 3.960 -0.006 0.000 0.254 143 G HA3 0.659 4.615 3.960 -0.006 0.000 0.254 143 G C 0.975 175.897 174.900 0.037 0.000 1.380 143 G CA 0.555 45.653 45.100 -0.004 0.000 1.042 143 G HN 2.403 nan 8.290 nan 0.000 0.557 144 G N -1.369 107.481 108.800 0.083 0.000 2.167 144 G HA2 -0.196 3.760 3.960 -0.006 0.000 0.194 144 G HA3 -0.196 3.760 3.960 -0.006 0.000 0.194 144 G C 0.995 176.028 174.900 0.221 0.000 1.027 144 G CA 0.578 45.833 45.100 0.259 0.000 0.717 144 G HN 0.676 nan 8.290 nan 0.000 0.501 145 R N 0.206 120.726 120.500 0.033 0.000 2.120 145 R HA -0.001 4.335 4.340 -0.006 0.000 0.234 145 R C 2.492 178.802 176.300 0.016 0.000 1.123 145 R CA 1.422 57.535 56.100 0.020 0.000 0.975 145 R CB -0.189 30.088 30.300 -0.038 0.000 0.866 145 R HN 0.488 nan 8.270 nan 0.000 0.446 146 K N 0.492 120.803 120.400 -0.149 0.000 2.218 146 K HA -0.199 4.117 4.320 -0.006 0.000 0.205 146 K C 0.757 177.119 176.600 -0.397 0.000 1.046 146 K CA 1.525 57.595 56.287 -0.362 0.000 0.933 146 K CB 0.005 32.117 32.500 -0.646 0.000 0.728 146 K HN 0.251 nan 8.250 nan 0.000 0.454 147 Y N -1.049 119.279 120.300 0.046 0.000 2.457 147 Y HA 0.200 4.747 4.550 -0.006 0.000 0.263 147 Y C -0.219 175.521 175.900 -0.267 0.000 1.164 147 Y CA -0.369 57.676 58.100 -0.091 0.000 1.274 147 Y CB 0.385 38.766 38.460 -0.132 0.000 1.097 147 Y HN -0.130 nan 8.280 nan 0.000 0.523 148 F N 0.804 120.769 119.950 0.024 0.000 2.311 148 F HA 0.330 4.853 4.527 -0.007 0.000 0.371 148 F C 0.659 176.418 175.800 -0.069 0.000 1.083 148 F CA -1.650 56.325 58.000 -0.042 0.000 1.113 148 F CB 0.536 39.439 39.000 -0.161 0.000 1.349 148 F HN -0.208 nan 8.300 nan 0.000 0.470 149 S N 0.839 116.572 115.700 0.055 0.000 2.580 149 S HA 0.018 4.484 4.470 -0.006 0.000 0.266 149 S C 1.408 176.022 174.600 0.023 0.000 1.354 149 S CA -0.319 57.896 58.200 0.026 0.000 1.008 149 S CB 0.979 64.187 63.200 0.012 0.000 0.898 149 S HN 0.785 nan 8.310 nan 0.000 0.555 150 E N 1.500 121.702 120.200 0.004 0.000 2.118 150 E HA -0.180 4.167 4.350 -0.006 0.000 0.195 150 E C 2.082 178.687 176.600 0.008 0.000 0.992 150 E CA 1.376 57.771 56.400 -0.007 0.000 0.804 150 E CB -0.659 29.041 29.700 -0.000 0.000 0.741 150 E HN 0.833 nan 8.360 nan 0.000 0.458 151 A N 0.694 123.526 122.820 0.021 0.000 1.898 151 A HA -0.139 4.178 4.320 -0.006 0.000 0.216 151 A C 2.118 179.738 177.584 0.061 0.000 1.181 151 A CA 1.281 53.337 52.037 0.032 0.000 0.620 151 A CB -0.653 18.362 19.000 0.024 0.000 0.819 151 A HN 0.394 nan 8.150 nan 0.000 0.442 152 L N 0.086 121.358 121.223 0.082 0.000 2.017 152 L HA -0.095 4.241 4.340 -0.006 0.000 0.208 152 L C 2.359 179.392 176.870 0.272 0.000 1.073 152 L CA 1.944 56.885 54.840 0.168 0.000 0.745 152 L CB -0.707 41.454 42.059 0.169 0.000 0.894 152 L HN 0.144 nan 8.230 nan 0.000 0.432 153 V N -0.898 119.092 119.914 0.127 0.000 2.392 153 V HA -0.286 3.830 4.120 -0.006 0.000 0.249 153 V C 2.812 178.948 176.094 0.070 0.000 1.059 153 V CA 1.794 64.080 62.300 -0.024 0.000 1.051 153 V CB -0.842 30.782 31.823 -0.332 0.000 0.658 153 V HN 0.659 nan 8.190 nan 0.000 0.455 154 S N -0.762 114.976 115.700 0.063 0.000 2.368 154 S HA -0.283 4.183 4.470 -0.006 0.000 0.225 154 S C 2.034 176.695 174.600 0.103 0.000 1.030 154 S CA 1.985 60.226 58.200 0.069 0.000 0.999 154 S CB -0.196 63.032 63.200 0.047 0.000 0.844 154 S HN 0.727 nan 8.310 nan 0.000 0.459 155 Q N -0.742 119.127 119.800 0.115 0.000 2.084 155 Q HA -0.078 4.259 4.340 -0.006 0.000 0.202 155 Q C 1.876 177.924 176.000 0.081 0.000 0.978 155 Q CA 1.647 57.491 55.803 0.069 0.000 0.844 155 Q CB -0.327 28.421 28.738 0.017 0.000 0.898 155 Q HN 0.589 nan 8.270 nan 0.000 0.426 156 F N 0.903 120.864 119.950 0.019 0.000 2.095 156 F HA -0.242 4.281 4.527 -0.007 0.000 0.298 156 F C 2.622 178.539 175.800 0.195 0.000 1.104 156 F CA 1.397 59.419 58.000 0.037 0.000 1.232 156 F CB -0.394 38.500 39.000 -0.177 0.000 0.987 156 F HN -0.048 nan 8.300 nan 0.000 0.475 157 S N -0.128 115.755 115.700 0.306 0.000 2.374 157 S HA -0.254 4.212 4.470 -0.006 0.000 0.227 157 S C 2.293 176.992 174.600 0.164 0.000 1.037 157 S CA 1.126 59.459 58.200 0.220 0.000 1.024 157 S CB -0.787 62.498 63.200 0.141 0.000 0.861 157 S HN 0.398 nan 8.310 nan 0.000 0.456 158 A N 1.339 124.235 122.820 0.126 0.000 2.070 158 A HA -0.075 4.242 4.320 -0.006 0.000 0.220 158 A C 1.848 179.479 177.584 0.078 0.000 1.159 158 A CA 1.106 53.191 52.037 0.080 0.000 0.656 158 A CB -0.244 18.788 19.000 0.053 0.000 0.800 158 A HN 0.415 nan 8.150 nan 0.000 0.453 159 K N -1.423 119.053 120.400 0.127 0.000 2.404 159 K HA 0.217 4.534 4.320 -0.006 0.000 0.194 159 K C 0.946 177.573 176.600 0.045 0.000 1.023 159 K CA 0.573 56.924 56.287 0.107 0.000 1.094 159 K CB 0.159 32.769 32.500 0.183 0.000 0.841 159 K HN 0.657 nan 8.250 nan 0.000 0.523 160 G N 1.115 109.957 108.800 0.070 0.000 2.163 160 G HA2 -0.251 3.706 3.960 -0.006 0.000 0.213 160 G HA3 -0.251 3.706 3.960 -0.006 0.000 0.213 160 G C -0.405 174.480 174.900 -0.026 0.000 0.991 160 G CA -0.468 44.625 45.100 -0.012 0.000 0.653 160 G HN 0.232 nan 8.290 nan 0.000 0.518 161 Y N 1.553 121.916 120.300 0.105 0.000 2.335 161 Y HA 0.486 5.032 4.550 -0.007 0.000 0.331 161 Y C 1.165 177.123 175.900 0.097 0.000 1.094 161 Y CA 0.024 58.202 58.100 0.130 0.000 1.253 161 Y CB 0.826 39.441 38.460 0.259 0.000 1.203 161 Y HN 0.222 nan 8.280 nan 0.000 0.508 162 Q N 3.260 123.188 119.800 0.213 0.000 2.296 162 Q HA 0.141 4.477 4.340 -0.006 0.000 0.257 162 Q C -0.643 175.438 176.000 0.135 0.000 0.942 162 Q CA -0.465 55.418 55.803 0.133 0.000 0.939 162 Q CB 1.160 29.938 28.738 0.066 0.000 1.198 162 Q HN 0.664 nan 8.270 nan 0.000 0.429 163 H N 4.657 123.722 119.070 -0.009 0.000 2.517 163 H HA 0.506 5.058 4.556 -0.006 0.000 0.317 163 H C -0.778 174.477 175.328 -0.123 0.000 1.080 163 H CA -0.577 55.407 56.048 -0.105 0.000 1.301 163 H CB 0.618 30.314 29.762 -0.110 0.000 1.425 163 H HN 0.698 nan 8.280 nan 0.000 0.471 164 I N 1.710 121.933 120.570 -0.578 0.000 2.969 164 I HA 0.375 4.541 4.170 -0.006 0.000 0.307 164 I C 0.037 175.710 176.117 -0.740 0.000 1.149 164 I CA -0.848 60.125 61.300 -0.545 0.000 1.008 164 I CB 2.642 40.506 38.000 -0.227 0.000 1.232 164 I HN 0.564 nan 8.210 nan 0.000 0.435 165 T N -2.142 112.111 114.554 -0.502 0.000 3.130 165 T HA 0.375 4.721 4.350 -0.006 0.000 0.288 165 T C 0.050 174.726 174.700 -0.041 0.000 0.936 165 T CA -0.174 61.672 62.100 -0.425 0.000 0.897 165 T CB 0.115 68.806 68.868 -0.294 0.000 1.178 165 T HN 0.641 nan 8.240 nan 0.000 0.543 166 E N 1.050 121.332 120.200 0.138 0.000 2.293 166 E HA 0.476 4.822 4.350 -0.006 0.000 0.270 166 E C 0.718 177.487 176.600 0.283 0.000 0.879 166 E CA -0.698 55.844 56.400 0.237 0.000 0.756 166 E CB 2.333 32.074 29.700 0.068 0.000 1.208 166 E HN 0.100 nan 8.360 nan 0.000 0.428 167 L N 0.867 122.122 121.223 0.052 0.000 2.261 167 L HA -0.187 4.149 4.340 -0.006 0.000 0.216 167 L C 2.058 178.895 176.870 -0.055 0.000 1.114 167 L CA 1.439 56.175 54.840 -0.173 0.000 0.777 167 L CB -0.518 41.386 42.059 -0.258 0.000 0.910 167 L HN 0.562 nan 8.230 nan 0.000 0.440 168 A N -0.283 122.532 122.820 -0.009 0.000 2.070 168 A HA -0.211 4.105 4.320 -0.006 0.000 0.220 168 A C 2.166 179.752 177.584 0.003 0.000 1.159 168 A CA 1.327 53.359 52.037 -0.009 0.000 0.656 168 A CB -0.307 18.690 19.000 -0.005 0.000 0.800 168 A HN 0.530 nan 8.150 nan 0.000 0.453 169 Q N -0.712 119.108 119.800 0.032 0.000 2.425 169 Q HA 0.213 4.549 4.340 -0.006 0.000 0.204 169 Q C 1.650 177.671 176.000 0.035 0.000 0.933 169 Q CA 0.008 55.828 55.803 0.029 0.000 0.939 169 Q CB -0.072 28.681 28.738 0.026 0.000 1.044 169 Q HN 0.661 nan 8.270 nan 0.000 0.513 170 L N 0.699 121.943 121.223 0.035 0.000 2.012 170 L HA -0.250 4.086 4.340 -0.006 0.000 0.210 170 L C 1.594 178.463 176.870 -0.002 0.000 1.073 170 L CA 1.214 56.064 54.840 0.017 0.000 0.748 170 L CB -0.376 41.660 42.059 -0.039 0.000 0.891 170 L HN 0.200 nan 8.230 nan 0.000 0.431 171 D N -0.248 120.145 120.400 -0.012 0.000 2.158 171 D HA -0.174 4.463 4.640 -0.006 0.000 0.197 171 D C 2.263 178.559 176.300 -0.006 0.000 0.995 171 D CA 1.687 55.680 54.000 -0.012 0.000 0.846 171 D CB -0.100 40.692 40.800 -0.014 0.000 0.941 171 D HN 0.365 nan 8.370 nan 0.000 0.456 172 S N -0.520 115.179 115.700 -0.002 0.000 2.607 172 S HA 0.010 4.476 4.470 -0.006 0.000 0.224 172 S C 0.795 175.396 174.600 0.002 0.000 0.969 172 S CA -0.139 58.061 58.200 -0.000 0.000 0.927 172 S CB 0.102 63.302 63.200 -0.001 0.000 0.772 172 S HN 0.035 nan 8.310 nan 0.000 0.533 173 I N 3.861 124.433 120.570 0.004 0.000 2.287 173 I HA 0.243 4.409 4.170 -0.006 0.000 0.290 173 I C 0.992 177.108 176.117 -0.003 0.000 1.069 173 I CA 0.056 61.359 61.300 0.005 0.000 1.237 173 I CB 0.252 38.261 38.000 0.015 0.000 1.418 173 I HN 0.370 nan 8.210 nan 0.000 0.481 174 T N 1.660 116.211 114.554 -0.004 0.000 3.043 174 T HA 0.297 4.643 4.350 -0.006 0.000 0.272 174 T C 0.518 175.213 174.700 -0.009 0.000 0.990 174 T CA -0.219 61.877 62.100 -0.007 0.000 0.897 174 T CB 0.638 69.504 68.868 -0.003 0.000 1.111 174 T HN 0.396 nan 8.240 nan 0.000 0.529 175 Q N 1.313 121.106 119.800 -0.011 0.000 2.423 175 Q HA 0.505 4.841 4.340 -0.006 0.000 0.278 175 Q C -3.018 172.967 176.000 -0.025 0.000 1.097 175 Q CA -2.229 53.564 55.803 -0.016 0.000 0.809 175 Q CB 2.061 30.791 28.738 -0.013 0.000 1.391 175 Q HN 0.087 nan 8.270 nan 0.000 0.428 176 P HA -0.057 nan 4.420 nan 0.000 0.266 176 P C -0.901 176.345 177.300 -0.090 0.000 1.186 176 P CA 0.500 63.567 63.100 -0.055 0.000 0.767 176 P CB 0.451 32.119 31.700 -0.054 0.000 0.820 177 K N -1.042 119.288 120.400 -0.118 0.000 5.317 177 K HA -0.052 4.264 4.320 -0.006 0.000 0.733 177 K C -1.121 175.482 176.600 0.005 0.000 1.375 177 K CA 0.317 56.455 56.287 -0.249 0.000 1.538 177 K CB -1.755 30.459 32.500 -0.478 0.000 2.164 177 K HN 0.343 nan 8.250 nan 0.000 0.332 178 V N 3.516 123.542 119.914 0.186 0.000 2.733 178 V HA 0.653 4.769 4.120 -0.006 0.000 0.306 178 V C -1.405 174.810 176.094 0.202 0.000 1.084 178 V CA -1.099 61.315 62.300 0.189 0.000 0.905 178 V CB 1.985 33.854 31.823 0.077 0.000 1.010 178 V HN 0.443 nan 8.190 nan 0.000 0.424 179 L N 6.868 128.143 121.223 0.086 0.000 2.295 179 L HA 0.908 5.244 4.340 -0.006 0.000 0.281 179 L C 0.286 177.007 176.870 -0.248 0.000 1.018 179 L CA 0.288 55.021 54.840 -0.178 0.000 0.841 179 L CB 1.042 42.837 42.059 -0.440 0.000 1.218 179 L HN 0.778 nan 8.230 nan 0.000 0.424 180 G N 6.370 114.979 108.800 -0.318 0.000 2.468 180 G HA2 0.560 4.516 3.960 -0.006 0.000 0.315 180 G HA3 0.560 4.516 3.960 -0.006 0.000 0.315 180 G C -1.058 173.341 174.900 -0.834 0.000 1.203 180 G CA -0.433 44.274 45.100 -0.656 0.000 0.962 180 G HN 0.530 nan 8.290 nan 0.000 0.476 181 L N 2.956 123.637 121.223 -0.902 0.000 2.337 181 L HA 0.352 4.688 4.340 -0.006 0.000 0.269 181 L C -0.282 176.223 176.870 -0.608 0.000 1.018 181 L CA -0.675 53.816 54.840 -0.582 0.000 0.876 181 L CB 0.912 42.736 42.059 -0.391 0.000 1.236 181 L HN 0.529 nan 8.230 nan 0.000 0.436 182 F N 1.890 121.771 119.950 -0.115 0.000 2.663 182 F HA 0.559 5.082 4.527 -0.006 0.000 0.299 182 F C 1.026 176.765 175.800 -0.101 0.000 1.143 182 F CA -0.287 57.648 58.000 -0.108 0.000 1.387 182 F CB 0.265 39.201 39.000 -0.107 0.000 1.019 182 F HN 0.514 nan 8.300 nan 0.000 0.523 183 A N -0.761 122.059 122.820 -0.000 0.000 2.569 183 A HA 0.373 4.689 4.320 -0.006 0.000 0.292 183 A C 0.658 178.210 177.584 -0.053 0.000 1.032 183 A CA -0.671 51.349 52.037 -0.028 0.000 0.669 183 A CB 0.662 19.633 19.000 -0.049 0.000 1.290 183 A HN -0.095 nan 8.150 nan 0.000 0.422 184 E N -0.318 119.844 120.200 -0.064 0.000 2.038 184 E HA -0.103 4.243 4.350 -0.006 0.000 0.195 184 E C 1.411 177.951 176.600 -0.099 0.000 1.000 184 E CA 2.310 58.657 56.400 -0.089 0.000 0.803 184 E CB -0.056 29.589 29.700 -0.092 0.000 0.750 184 E HN 0.554 nan 8.360 nan 0.000 0.448 185 V N 0.079 119.950 119.914 -0.071 0.000 5.082 185 V HA 0.041 4.157 4.120 -0.006 0.000 0.154 185 V C 0.578 176.635 176.094 -0.061 0.000 0.918 185 V CA -0.305 61.987 62.300 -0.013 0.000 1.435 185 V CB -0.286 31.553 31.823 0.028 0.000 2.319 185 V HN 0.164 nan 8.190 nan 0.000 0.393 186 Q N 1.079 120.771 119.800 -0.180 0.000 2.260 186 Q HA 0.387 4.723 4.340 -0.006 0.000 0.238 186 Q C -0.894 174.890 176.000 -0.361 0.000 0.948 186 Q CA -0.455 55.101 55.803 -0.411 0.000 0.895 186 Q CB 1.312 29.489 28.738 -0.936 0.000 1.218 186 Q HN 0.282 nan 8.270 nan 0.000 0.470 187 L N 2.506 123.511 121.223 -0.364 0.000 2.472 187 L HA 0.299 4.635 4.340 -0.006 0.000 0.260 187 L C -1.834 174.813 176.870 -0.373 0.000 1.209 187 L CA -1.250 53.427 54.840 -0.271 0.000 0.817 187 L CB -0.439 41.496 42.059 -0.207 0.000 1.106 187 L HN 0.653 nan 8.230 nan 0.000 0.479 188 P HA -0.091 nan 4.420 nan 0.000 0.269 188 P C -0.928 176.257 177.300 -0.192 0.000 1.209 188 P CA -0.336 62.626 63.100 -0.230 0.000 0.776 188 P CB 0.206 31.859 31.700 -0.078 0.000 0.876 189 W N 1.177 122.463 121.300 -0.023 0.000 2.193 189 W HA 0.029 4.685 4.660 -0.007 0.000 0.338 189 W C 1.836 178.357 176.519 0.004 0.000 1.310 189 W CA -0.641 56.699 57.345 -0.008 0.000 1.243 189 W CB -0.221 29.254 29.460 0.025 0.000 1.165 189 W HN 0.149 nan 8.180 nan 0.000 0.566 190 V N 4.158 124.234 119.914 0.270 0.000 2.343 190 V HA -0.329 3.787 4.120 -0.006 0.000 0.247 190 V C 1.857 178.052 176.094 0.168 0.000 1.051 190 V CA 1.826 64.227 62.300 0.168 0.000 1.036 190 V CB -0.827 31.087 31.823 0.150 0.000 0.654 190 V HN 0.743 nan 8.190 nan 0.000 0.451 191 I N -0.005 120.679 120.570 0.190 0.000 2.454 191 I HA -0.210 3.957 4.170 -0.006 0.000 0.254 191 I C 1.436 177.635 176.117 0.137 0.000 1.156 191 I CA 1.563 62.949 61.300 0.143 0.000 1.433 191 I CB -0.043 38.018 38.000 0.102 0.000 1.082 191 I HN 0.347 nan 8.210 nan 0.000 0.432 192 D N 0.356 120.864 120.400 0.180 0.000 2.363 192 D HA 0.079 4.715 4.640 -0.006 0.000 0.214 192 D C 0.255 176.630 176.300 0.125 0.000 1.093 192 D CA 0.206 54.303 54.000 0.161 0.000 0.837 192 D CB 0.085 41.018 40.800 0.222 0.000 0.948 192 D HN 0.335 nan 8.370 nan 0.000 0.507 193 D N -0.312 120.153 120.400 0.108 0.000 2.478 193 D HA 0.092 4.728 4.640 -0.006 0.000 0.263 193 D C 1.536 177.867 176.300 0.052 0.000 1.153 193 D CA 0.011 54.052 54.000 0.067 0.000 1.038 193 D CB 1.552 42.381 40.800 0.049 0.000 1.120 193 D HN -0.051 nan 8.370 nan 0.000 0.564 194 T N -2.397 112.176 114.554 0.031 0.000 2.951 194 T HA 0.017 4.364 4.350 -0.006 0.000 0.268 194 T C 0.266 174.981 174.700 0.024 0.000 1.073 194 T CA 0.836 62.950 62.100 0.023 0.000 1.134 194 T CB -0.104 68.769 68.868 0.008 0.000 0.884 194 T HN 0.555 nan 8.240 nan 0.000 0.479 195 D N -0.847 119.568 120.400 0.025 0.000 2.710 195 D HA 0.471 5.107 4.640 -0.006 0.000 0.276 195 D C -0.558 175.762 176.300 0.033 0.000 1.267 195 D CA -0.425 53.592 54.000 0.029 0.000 0.772 195 D CB 0.780 41.588 40.800 0.013 0.000 1.299 195 D HN 0.049 nan 8.370 nan 0.000 0.421 196 A N 0.005 122.852 122.820 0.045 0.000 2.579 196 A HA 0.268 4.584 4.320 -0.006 0.000 0.273 196 A C 0.259 177.856 177.584 0.022 0.000 1.363 196 A CA -0.347 51.721 52.037 0.052 0.000 0.953 196 A CB -1.228 17.826 19.000 0.090 0.000 1.034 196 A HN 0.518 nan 8.150 nan 0.000 0.536 197 N N -1.482 117.216 118.700 -0.004 0.000 2.205 197 N HA -0.019 4.717 4.740 -0.006 0.000 0.201 197 N C 1.034 176.508 175.510 -0.060 0.000 1.128 197 N CA 0.334 53.367 53.050 -0.028 0.000 0.867 197 N CB 0.408 38.878 38.487 -0.029 0.000 0.996 197 N HN 0.280 nan 8.380 nan 0.000 0.503 198 T N 1.489 116.001 114.554 -0.070 0.000 2.652 198 T HA -0.149 4.197 4.350 -0.006 0.000 0.267 198 T C 1.799 176.423 174.700 -0.127 0.000 1.039 198 T CA 0.950 62.977 62.100 -0.122 0.000 1.153 198 T CB -0.221 68.569 68.868 -0.131 0.000 0.863 198 T HN 0.123 nan 8.240 nan 0.000 0.428 199 L N 1.183 122.355 121.223 -0.085 0.000 2.131 199 L HA -0.030 4.306 4.340 -0.006 0.000 0.210 199 L C 2.445 179.270 176.870 -0.075 0.000 1.092 199 L CA 1.588 56.386 54.840 -0.070 0.000 0.759 199 L CB -0.839 41.210 42.059 -0.015 0.000 0.903 199 L HN 0.112 nan 8.230 nan 0.000 0.435 200 S N -0.638 115.019 115.700 -0.071 0.000 2.399 200 S HA -0.172 4.295 4.470 -0.006 0.000 0.231 200 S C 1.874 176.421 174.600 -0.089 0.000 1.022 200 S CA 1.330 59.484 58.200 -0.077 0.000 0.983 200 S CB -0.187 62.975 63.200 -0.064 0.000 0.803 200 S HN 0.499 nan 8.310 nan 0.000 0.480 201 K N 0.918 121.256 120.400 -0.103 0.000 2.062 201 K HA 0.103 4.419 4.320 -0.006 0.000 0.205 201 K C 1.928 178.450 176.600 -0.129 0.000 1.051 201 K CA 0.834 57.051 56.287 -0.117 0.000 0.941 201 K CB -0.259 32.154 32.500 -0.144 0.000 0.719 201 K HN 0.297 nan 8.250 nan 0.000 0.440 202 L N 0.610 121.746 121.223 -0.144 0.000 2.093 202 L HA -0.140 4.196 4.340 -0.006 0.000 0.208 202 L C 2.302 179.111 176.870 -0.103 0.000 1.085 202 L CA 1.116 55.882 54.840 -0.123 0.000 0.755 202 L CB -0.854 41.139 42.059 -0.111 0.000 0.904 202 L HN 0.213 nan 8.230 nan 0.000 0.435 203 T N -0.952 113.538 114.554 -0.106 0.000 2.668 203 T HA -0.250 4.097 4.350 -0.006 0.000 0.262 203 T C 1.836 176.448 174.700 -0.146 0.000 1.045 203 T CA 1.509 63.536 62.100 -0.122 0.000 1.152 203 T CB -0.175 68.624 68.868 -0.115 0.000 0.864 203 T HN 0.165 nan 8.240 nan 0.000 0.419 204 Q N 1.252 120.980 119.800 -0.120 0.000 2.135 204 Q HA -0.136 4.201 4.340 -0.006 0.000 0.204 204 Q C 2.055 177.986 176.000 -0.115 0.000 0.981 204 Q CA 1.697 57.435 55.803 -0.108 0.000 0.856 204 Q CB -0.241 28.455 28.738 -0.070 0.000 0.902 204 Q HN 0.276 nan 8.270 nan 0.000 0.425 205 K N -0.794 119.542 120.400 -0.107 0.000 2.155 205 K HA 0.063 4.379 4.320 -0.006 0.000 0.203 205 K C 1.927 178.452 176.600 -0.126 0.000 1.052 205 K CA 1.535 57.766 56.287 -0.094 0.000 0.948 205 K CB -0.381 32.078 32.500 -0.069 0.000 0.728 205 K HN 0.183 nan 8.250 nan 0.000 0.448 206 S N 0.706 116.311 115.700 -0.159 0.000 2.355 206 S HA -0.024 4.442 4.470 -0.006 0.000 0.222 206 S C 1.769 176.156 174.600 -0.355 0.000 1.031 206 S CA 1.241 59.312 58.200 -0.214 0.000 0.993 206 S CB -0.319 62.760 63.200 -0.201 0.000 0.859 206 S HN 0.246 nan 8.310 nan 0.000 0.453 207 L N 1.543 122.523 121.223 -0.405 0.000 2.042 207 L HA -0.181 4.155 4.340 -0.006 0.000 0.210 207 L C 2.191 178.839 176.870 -0.369 0.000 1.076 207 L CA 1.179 55.668 54.840 -0.584 0.000 0.749 207 L CB -0.794 40.907 42.059 -0.596 0.000 0.893 207 L HN 0.204 nan 8.230 nan 0.000 0.432 208 D N -0.097 120.186 120.400 -0.194 0.000 2.104 208 D HA -0.176 4.460 4.640 -0.006 0.000 0.194 208 D C 2.279 178.522 176.300 -0.096 0.000 0.994 208 D CA 1.135 55.084 54.000 -0.085 0.000 0.830 208 D CB -0.101 40.668 40.800 -0.051 0.000 0.959 208 D HN 0.105 nan 8.370 nan 0.000 0.452 209 L N 0.069 121.210 121.223 -0.136 0.000 2.023 209 L HA -0.090 4.247 4.340 -0.006 0.000 0.205 209 L C 2.443 179.221 176.870 -0.153 0.000 1.073 209 L CA 0.816 55.588 54.840 -0.113 0.000 0.745 209 L CB -1.160 40.840 42.059 -0.098 0.000 0.900 209 L HN 0.105 nan 8.230 nan 0.000 0.435 210 L N 0.392 121.429 121.223 -0.311 0.000 2.042 210 L HA -0.203 4.133 4.340 -0.006 0.000 0.210 210 L C 2.819 179.534 176.870 -0.258 0.000 1.076 210 L CA 2.024 56.604 54.840 -0.434 0.000 0.749 210 L CB -1.367 40.055 42.059 -1.062 0.000 0.893 210 L HN 0.410 nan 8.230 nan 0.000 0.432 211 S N -1.645 113.895 115.700 -0.267 0.000 2.537 211 S HA -0.150 4.316 4.470 -0.006 0.000 0.240 211 S C 1.575 176.289 174.600 0.189 0.000 0.981 211 S CA 0.442 58.744 58.200 0.171 0.000 0.948 211 S CB -0.343 63.001 63.200 0.240 0.000 0.759 211 S HN 0.451 nan 8.310 nan 0.000 0.531 212 Q N 1.546 121.400 119.800 0.089 0.000 2.482 212 Q HA 0.203 4.539 4.340 -0.006 0.000 0.209 212 Q C 0.151 176.209 176.000 0.097 0.000 0.961 212 Q CA 0.201 56.056 55.803 0.087 0.000 0.945 212 Q CB -0.635 28.128 28.738 0.043 0.000 1.012 212 Q HN 0.819 nan 8.270 nan 0.000 0.515 213 N N 1.147 119.926 118.700 0.132 0.000 2.439 213 N HA 0.042 4.778 4.740 -0.006 0.000 0.249 213 N C 0.386 175.983 175.510 0.145 0.000 1.003 213 N CA -0.039 53.088 53.050 0.127 0.000 0.942 213 N CB 0.750 39.320 38.487 0.140 0.000 1.115 213 N HN -0.022 nan 8.380 nan 0.000 0.505 214 E N 2.429 122.691 120.200 0.104 0.000 2.171 214 E HA -0.245 4.101 4.350 -0.006 0.000 0.197 214 E C 0.909 177.557 176.600 0.080 0.000 0.997 214 E CA 1.176 57.630 56.400 0.090 0.000 0.810 214 E CB 0.148 29.886 29.700 0.063 0.000 0.738 214 E HN 0.632 nan 8.360 nan 0.000 0.467 215 K N 0.190 120.636 120.400 0.076 0.000 2.439 215 K HA 0.035 4.352 4.320 -0.006 0.000 0.197 215 K C 0.836 177.466 176.600 0.050 0.000 1.041 215 K CA 0.469 56.791 56.287 0.058 0.000 0.970 215 K CB 0.286 32.819 32.500 0.055 0.000 0.773 215 K HN 0.210 nan 8.250 nan 0.000 0.479 216 G N 0.898 109.749 108.800 0.084 0.000 2.483 216 G HA2 -0.063 3.893 3.960 -0.006 0.000 0.521 216 G HA3 -0.063 3.893 3.960 -0.006 0.000 0.521 216 G C -0.917 174.056 174.900 0.121 0.000 1.278 216 G CA -0.530 44.573 45.100 0.005 0.000 0.965 216 G HN 0.211 nan 8.290 nan 0.000 0.504 217 F N -3.546 116.429 119.950 0.041 0.000 2.807 217 F HA 0.764 5.288 4.527 -0.006 0.000 0.316 217 F C -0.933 174.884 175.800 0.027 0.000 1.162 217 F CA -1.387 56.629 58.000 0.027 0.000 0.910 217 F CB 1.228 40.228 39.000 0.001 0.000 1.314 217 F HN 0.851 nan 8.300 nan 0.000 0.454 218 V N 2.529 122.649 119.914 0.344 0.000 2.447 218 V HA 0.585 4.702 4.120 -0.006 0.000 0.292 218 V C -1.350 174.898 176.094 0.258 0.000 1.021 218 V CA -0.447 61.998 62.300 0.240 0.000 0.850 218 V CB 1.405 33.327 31.823 0.165 0.000 1.005 218 V HN 0.854 nan 8.190 nan 0.000 0.426 219 L N 6.437 127.806 121.223 0.244 0.000 2.322 219 L HA 0.793 5.130 4.340 -0.006 0.000 0.281 219 L C -0.961 175.904 176.870 -0.010 0.000 1.014 219 L CA -0.431 54.459 54.840 0.084 0.000 0.815 219 L CB 1.669 43.736 42.059 0.014 0.000 1.247 219 L HN 0.626 nan 8.230 nan 0.000 0.421 220 L N 6.388 127.551 121.223 -0.100 0.000 2.296 220 L HA 0.743 5.079 4.340 -0.006 0.000 0.286 220 L C -1.309 175.468 176.870 -0.155 0.000 1.023 220 L CA -0.148 54.550 54.840 -0.237 0.000 0.812 220 L CB 1.633 43.368 42.059 -0.539 0.000 1.223 220 L HN 0.429 nan 8.230 nan 0.000 0.421 221 V N 5.022 124.875 119.914 -0.101 0.000 2.444 221 V HA 0.529 4.645 4.120 -0.006 0.000 0.294 221 V C -0.419 175.698 176.094 0.038 0.000 1.022 221 V CA -0.592 61.693 62.300 -0.025 0.000 0.850 221 V CB 1.500 33.324 31.823 0.003 0.000 0.992 221 V HN 0.835 nan 8.190 nan 0.000 0.426 222 E N 2.874 123.078 120.200 0.006 0.000 2.210 222 E HA 0.573 4.919 4.350 -0.006 0.000 0.266 222 E C 0.094 176.643 176.600 -0.085 0.000 0.883 222 E CA -0.647 55.729 56.400 -0.040 0.000 0.761 222 E CB 2.001 31.655 29.700 -0.077 0.000 1.156 222 E HN 0.830 nan 8.360 nan 0.000 0.412 223 G N 2.649 111.259 108.800 -0.317 0.000 3.343 223 G HA2 0.083 4.039 3.960 -0.006 0.000 0.279 223 G HA3 0.083 4.039 3.960 -0.006 0.000 0.279 223 G C 0.658 175.362 174.900 -0.327 0.000 0.919 223 G CA -0.273 44.614 45.100 -0.356 0.000 1.812 223 G HN 0.470 nan 8.290 nan 0.000 0.584 224 S N 1.634 117.199 115.700 -0.224 0.000 2.383 224 S HA -0.116 4.350 4.470 -0.006 0.000 0.229 224 S C 2.070 176.538 174.600 -0.220 0.000 1.030 224 S CA 0.630 58.710 58.200 -0.201 0.000 1.002 224 S CB -0.098 62.945 63.200 -0.262 0.000 0.829 224 S HN 0.518 nan 8.310 nan 0.000 0.467 225 L N 0.891 121.942 121.223 -0.287 0.000 2.610 225 L HA 0.158 4.494 4.340 -0.006 0.000 0.232 225 L C 1.671 178.663 176.870 0.202 0.000 1.149 225 L CA 0.203 54.950 54.840 -0.156 0.000 0.872 225 L CB -0.657 41.248 42.059 -0.257 0.000 0.992 225 L HN 0.289 nan 8.230 nan 0.000 0.447 226 I N 0.485 121.091 120.570 0.060 0.000 2.202 226 I HA -0.286 3.880 4.170 -0.006 0.000 0.242 226 I C 2.253 178.448 176.117 0.130 0.000 1.091 226 I CA 1.637 62.970 61.300 0.055 0.000 1.368 226 I CB -0.168 37.724 38.000 -0.180 0.000 1.058 226 I HN 0.292 nan 8.210 nan 0.000 0.410 227 D N 0.184 120.667 120.400 0.140 0.000 2.117 227 D HA -0.237 4.399 4.640 -0.006 0.000 0.197 227 D C 1.977 178.603 176.300 0.543 0.000 0.987 227 D CA 1.564 55.719 54.000 0.259 0.000 0.829 227 D CB -0.083 40.936 40.800 0.365 0.000 0.961 227 D HN 0.223 nan 8.370 nan 0.000 0.460 228 W N 1.059 122.556 121.300 0.328 0.000 2.355 228 W HA 0.064 4.719 4.660 -0.007 0.000 0.309 228 W C 2.675 179.421 176.519 0.379 0.000 1.206 228 W CA 1.271 58.870 57.345 0.424 0.000 1.284 228 W CB -1.197 28.513 29.460 0.418 0.000 1.145 228 W HN 0.083 nan 8.180 nan 0.000 0.502 229 A N 0.314 123.469 122.820 0.558 0.000 1.933 229 A HA -0.030 4.286 4.320 -0.006 0.000 0.218 229 A C 2.343 180.034 177.584 0.178 0.000 1.175 229 A CA 2.070 54.234 52.037 0.212 0.000 0.628 229 A CB -1.436 17.661 19.000 0.161 0.000 0.814 229 A HN 0.298 nan 8.150 nan 0.000 0.444 230 G N -1.370 107.610 108.800 0.300 0.000 2.418 230 G HA2 -0.260 3.696 3.960 -0.006 0.000 0.217 230 G HA3 -0.260 3.696 3.960 -0.006 0.000 0.217 230 G C 1.516 176.460 174.900 0.073 0.000 1.158 230 G CA 1.065 46.365 45.100 0.333 0.000 0.771 230 G HN 0.665 nan 8.290 nan 0.000 0.545 231 H N 0.990 120.148 119.070 0.146 0.000 2.387 231 H HA -0.026 4.526 4.556 -0.006 0.000 0.299 231 H C 1.617 176.894 175.328 -0.084 0.000 1.090 231 H CA 1.367 57.448 56.048 0.055 0.000 1.332 231 H CB 0.053 29.843 29.762 0.047 0.000 1.386 231 H HN 0.270 nan 8.280 nan 0.000 0.516 232 N N 1.545 120.250 118.700 0.009 0.000 2.370 232 N HA -0.075 4.661 4.740 -0.006 0.000 0.198 232 N C -0.184 175.090 175.510 -0.393 0.000 1.156 232 N CA 0.011 52.982 53.050 -0.132 0.000 0.839 232 N CB -0.191 38.251 38.487 -0.075 0.000 0.989 232 N HN 0.189 nan 8.380 nan 0.000 0.468 233 N N 1.575 119.832 118.700 -0.737 0.000 2.699 233 N HA -0.204 4.532 4.740 -0.006 0.000 0.256 233 N C -0.914 173.953 175.510 -1.072 0.000 0.993 233 N CA 0.933 52.873 53.050 -1.851 0.000 0.759 233 N CB -0.967 36.492 38.487 -1.714 0.000 0.906 233 N HN 0.368 nan 8.380 nan 0.000 0.541 234 D N 0.332 120.442 120.400 -0.484 0.000 2.477 234 D HA 0.236 4.873 4.640 -0.006 0.000 0.239 234 D C 1.095 177.487 176.300 0.152 0.000 1.102 234 D CA -0.642 53.283 54.000 -0.125 0.000 0.901 234 D CB 0.328 41.002 40.800 -0.211 0.000 1.026 234 D HN 0.110 nan 8.370 nan 0.000 0.515 235 I N 3.913 124.706 120.570 0.373 0.000 2.252 235 I HA -0.104 4.062 4.170 -0.006 0.000 0.245 235 I C 1.947 178.129 176.117 0.109 0.000 1.102 235 I CA 1.545 63.056 61.300 0.352 0.000 1.385 235 I CB -0.172 38.055 38.000 0.378 0.000 1.064 235 I HN 0.391 nan 8.210 nan 0.000 0.414 236 A N -0.956 121.899 122.820 0.058 0.000 1.933 236 A HA -0.187 4.129 4.320 -0.006 0.000 0.218 236 A C 2.335 179.902 177.584 -0.028 0.000 1.175 236 A CA 2.374 54.406 52.037 -0.010 0.000 0.628 236 A CB -1.323 17.700 19.000 0.037 0.000 0.814 236 A HN 0.475 nan 8.150 nan 0.000 0.444 237 T N -0.143 114.382 114.554 -0.048 0.000 2.942 237 T HA 0.139 4.485 4.350 -0.006 0.000 0.265 237 T C 2.196 176.907 174.700 0.019 0.000 1.062 237 T CA 1.130 63.177 62.100 -0.089 0.000 1.139 237 T CB -0.274 68.374 68.868 -0.367 0.000 0.883 237 T HN 0.564 nan 8.240 nan 0.000 0.468 238 A N 1.940 124.803 122.820 0.072 0.000 1.873 238 A HA -0.035 4.281 4.320 -0.006 0.000 0.215 238 A C 2.273 179.939 177.584 0.137 0.000 1.186 238 A CA 1.218 53.366 52.037 0.185 0.000 0.616 238 A CB -0.537 18.659 19.000 0.325 0.000 0.823 238 A HN 0.280 nan 8.150 nan 0.000 0.442 239 M N -0.274 119.329 119.600 0.005 0.000 2.213 239 M HA -0.119 4.358 4.480 -0.006 0.000 0.263 239 M C 2.446 178.787 176.300 0.069 0.000 1.062 239 M CA 1.503 56.746 55.300 -0.094 0.000 1.105 239 M CB -1.488 30.630 32.600 -0.804 0.000 1.385 239 M HN 0.506 nan 8.290 nan 0.000 0.417 240 A N -0.068 122.799 122.820 0.077 0.000 1.898 240 A HA -0.124 4.192 4.320 -0.006 0.000 0.216 240 A C 2.047 179.735 177.584 0.173 0.000 1.181 240 A CA 1.271 53.408 52.037 0.166 0.000 0.620 240 A CB -0.425 18.665 19.000 0.151 0.000 0.819 240 A HN 0.397 nan 8.150 nan 0.000 0.442 241 E N -0.433 119.865 120.200 0.163 0.000 2.153 241 E HA -0.138 4.208 4.350 -0.006 0.000 0.194 241 E C 1.973 178.646 176.600 0.121 0.000 0.988 241 E CA 0.853 57.342 56.400 0.148 0.000 0.811 241 E CB -0.381 29.418 29.700 0.165 0.000 0.746 241 E HN 0.507 nan 8.360 nan 0.000 0.466 242 M N 0.330 119.994 119.600 0.106 0.000 2.175 242 M HA -0.134 4.342 4.480 -0.006 0.000 0.264 242 M C 2.244 178.487 176.300 -0.094 0.000 1.063 242 M CA 1.260 56.560 55.300 0.000 0.000 1.119 242 M CB -0.803 31.753 32.600 -0.073 0.000 1.377 242 M HN 0.146 nan 8.290 nan 0.000 0.415 243 Q N -0.312 119.559 119.800 0.118 0.000 2.079 243 Q HA -0.112 4.225 4.340 -0.006 0.000 0.200 243 Q C 1.953 178.029 176.000 0.125 0.000 0.974 243 Q CA 1.730 57.674 55.803 0.235 0.000 0.840 243 Q CB -0.196 28.762 28.738 0.367 0.000 0.898 243 Q HN 0.565 nan 8.270 nan 0.000 0.430 244 G N -0.025 108.849 108.800 0.122 0.000 2.422 244 G HA2 -0.261 3.695 3.960 -0.006 0.000 0.218 244 G HA3 -0.261 3.695 3.960 -0.006 0.000 0.218 244 G C 1.111 176.072 174.900 0.102 0.000 1.140 244 G CA 0.467 45.622 45.100 0.091 0.000 0.775 244 G HN 0.422 nan 8.290 nan 0.000 0.545 245 F N 2.322 122.240 119.950 -0.052 0.000 2.163 245 F HA 0.247 4.769 4.527 -0.007 0.000 0.297 245 F C 2.697 178.431 175.800 -0.110 0.000 1.094 245 F CA 0.773 58.734 58.000 -0.066 0.000 1.290 245 F CB -0.368 38.610 39.000 -0.037 0.000 1.017 245 F HN 0.206 nan 8.300 nan 0.000 0.483 246 A N 0.330 123.051 122.820 -0.165 0.000 1.972 246 A HA -0.189 4.127 4.320 -0.006 0.000 0.219 246 A C 2.086 179.501 177.584 -0.280 0.000 1.169 246 A CA 1.789 53.595 52.037 -0.385 0.000 0.635 246 A CB -0.821 17.999 19.000 -0.299 0.000 0.810 246 A HN 0.463 nan 8.150 nan 0.000 0.446 247 N N 0.470 119.089 118.700 -0.135 0.000 2.142 247 N HA -0.081 4.656 4.740 -0.006 0.000 0.186 247 N C 1.941 177.363 175.510 -0.146 0.000 1.023 247 N CA 1.516 54.507 53.050 -0.099 0.000 0.852 247 N CB -0.582 37.886 38.487 -0.033 0.000 0.998 247 N HN 0.445 nan 8.380 nan 0.000 0.424 248 A N 1.429 124.148 122.820 -0.169 0.000 1.908 248 A HA -0.086 4.230 4.320 -0.006 0.000 0.218 248 A C 2.306 179.735 177.584 -0.258 0.000 1.181 248 A CA 0.969 52.897 52.037 -0.182 0.000 0.627 248 A CB -0.722 18.190 19.000 -0.147 0.000 0.818 248 A HN 0.238 nan 8.150 nan 0.000 0.445 249 I N -0.312 120.010 120.570 -0.412 0.000 2.286 249 I HA -0.229 3.937 4.170 -0.006 0.000 0.248 249 I C 2.379 178.335 176.117 -0.268 0.000 1.115 249 I CA 1.235 62.282 61.300 -0.421 0.000 1.392 249 I CB -0.408 37.212 38.000 -0.633 0.000 1.065 249 I HN 0.349 nan 8.210 nan 0.000 0.418 250 E N 0.550 120.611 120.200 -0.232 0.000 2.106 250 E HA -0.144 4.202 4.350 -0.006 0.000 0.192 250 E C 2.460 179.007 176.600 -0.088 0.000 0.984 250 E CA 1.059 57.372 56.400 -0.145 0.000 0.806 250 E CB -0.273 29.357 29.700 -0.117 0.000 0.750 250 E HN 0.343 nan 8.360 nan 0.000 0.458 251 V N 1.285 121.144 119.914 -0.091 0.000 2.332 251 V HA -0.230 3.886 4.120 -0.006 0.000 0.248 251 V C 2.567 178.654 176.094 -0.011 0.000 1.055 251 V CA 1.462 63.732 62.300 -0.050 0.000 1.038 251 V CB -0.521 31.259 31.823 -0.072 0.000 0.651 251 V HN 0.072 nan 8.190 nan 0.000 0.450 252 V N -0.353 119.533 119.914 -0.047 0.000 2.427 252 V HA -0.221 3.896 4.120 -0.006 0.000 0.248 252 V C 2.365 178.507 176.094 0.081 0.000 1.051 252 V CA 1.792 64.096 62.300 0.008 0.000 1.048 252 V CB -0.693 31.096 31.823 -0.057 0.000 0.666 252 V HN 0.611 nan 8.190 nan 0.000 0.456 253 E N 0.195 120.400 120.200 0.008 0.000 2.051 253 E HA -0.331 4.016 4.350 -0.006 0.000 0.192 253 E C 2.248 178.879 176.600 0.051 0.000 0.991 253 E CA 1.656 58.066 56.400 0.016 0.000 0.799 253 E CB -0.169 29.510 29.700 -0.036 0.000 0.748 253 E HN 0.643 nan 8.360 nan 0.000 0.449 254 Q N 0.649 120.478 119.800 0.047 0.000 2.030 254 Q HA -0.266 4.071 4.340 -0.006 0.000 0.204 254 Q C 1.990 178.057 176.000 0.112 0.000 0.986 254 Q CA 1.848 57.687 55.803 0.059 0.000 0.843 254 Q CB -0.696 28.070 28.738 0.048 0.000 0.904 254 Q HN 0.402 nan 8.270 nan 0.000 0.420 255 Y N 0.515 120.838 120.300 0.038 0.000 2.040 255 Y HA -0.274 4.272 4.550 -0.007 0.000 0.275 255 Y C 1.918 177.930 175.900 0.186 0.000 1.171 255 Y CA 2.346 60.498 58.100 0.087 0.000 1.123 255 Y CB -0.425 38.020 38.460 -0.026 0.000 0.963 255 Y HN 0.241 nan 8.280 nan 0.000 0.493 256 I N 0.146 120.814 120.570 0.165 0.000 2.264 256 I HA -0.368 3.799 4.170 -0.006 0.000 0.248 256 I C 2.489 178.609 176.117 0.005 0.000 1.111 256 I CA 1.617 62.964 61.300 0.079 0.000 1.382 256 I CB -0.500 37.574 38.000 0.123 0.000 1.060 256 I HN 0.268 nan 8.210 nan 0.000 0.418 257 R N 0.269 120.776 120.500 0.012 0.000 2.159 257 R HA -0.165 4.171 4.340 -0.006 0.000 0.237 257 R C 1.911 178.177 176.300 -0.056 0.000 1.131 257 R CA 0.960 57.052 56.100 -0.013 0.000 0.982 257 R CB -0.100 30.197 30.300 -0.004 0.000 0.868 257 R HN 0.443 nan 8.270 nan 0.000 0.453 258 Q N -0.601 119.151 119.800 -0.079 0.000 2.384 258 Q HA 0.060 4.396 4.340 -0.006 0.000 0.207 258 Q C -0.225 175.482 176.000 -0.488 0.000 0.904 258 Q CA 0.722 56.398 55.803 -0.213 0.000 0.933 258 Q CB 0.753 29.391 28.738 -0.166 0.000 1.077 258 Q HN 0.428 nan 8.270 nan 0.000 0.522 259 H N -0.024 118.830 119.070 -0.361 0.000 2.607 259 H HA 0.165 4.717 4.556 -0.006 0.000 0.248 259 H C -1.739 173.486 175.328 -0.173 0.000 1.355 259 H CA -1.581 54.265 56.048 -0.336 0.000 1.524 259 H CB 1.087 30.441 29.762 -0.681 0.000 1.563 259 H HN -0.091 nan 8.280 nan 0.000 0.509 260 P HA -0.194 nan 4.420 nan 0.000 0.216 260 P C 0.508 177.824 177.300 0.026 0.000 1.150 260 P CA 1.165 64.264 63.100 -0.002 0.000 0.843 260 P CB 0.527 32.215 31.700 -0.019 0.000 0.787 261 D N 0.658 121.078 120.400 0.033 0.000 2.608 261 D HA 0.169 4.805 4.640 -0.006 0.000 0.224 261 D C -0.669 175.658 176.300 0.044 0.000 1.123 261 D CA 0.107 54.127 54.000 0.034 0.000 1.030 261 D CB -0.734 40.081 40.800 0.026 0.000 1.093 261 D HN -0.018 nan 8.370 nan 0.000 0.497 262 T N 1.260 115.848 114.554 0.056 0.000 2.853 262 T HA 0.452 4.798 4.350 -0.006 0.000 0.311 262 T C -1.485 173.251 174.700 0.060 0.000 1.307 262 T CA -0.749 61.390 62.100 0.065 0.000 1.019 262 T CB 1.490 70.477 68.868 0.198 0.000 1.264 262 T HN 0.137 nan 8.240 nan 0.000 0.497 263 L N 2.692 123.939 121.223 0.039 0.000 2.381 263 L HA 0.867 5.203 4.340 -0.006 0.000 0.274 263 L C -1.870 175.019 176.870 0.032 0.000 0.988 263 L CA -0.862 54.010 54.840 0.053 0.000 0.824 263 L CB 1.501 43.605 42.059 0.074 0.000 1.263 263 L HN 0.606 nan 8.230 nan 0.000 0.410 264 L N 6.323 127.559 121.223 0.023 0.000 2.341 264 L HA 0.837 5.173 4.340 -0.006 0.000 0.278 264 L C -1.448 175.380 176.870 -0.070 0.000 1.005 264 L CA -0.343 54.492 54.840 -0.009 0.000 0.818 264 L CB 1.930 43.991 42.059 0.004 0.000 1.259 264 L HN 0.416 nan 8.230 nan 0.000 0.418 265 V N 5.678 125.527 119.914 -0.109 0.000 2.577 265 V HA 0.631 4.747 4.120 -0.006 0.000 0.303 265 V C -0.654 175.415 176.094 -0.042 0.000 1.042 265 V CA -0.607 61.576 62.300 -0.196 0.000 0.872 265 V CB 2.045 33.605 31.823 -0.437 0.000 0.998 265 V HN 0.578 nan 8.190 nan 0.000 0.423 266 V N 3.676 123.636 119.914 0.077 0.000 2.680 266 V HA 0.886 5.003 4.120 -0.006 0.000 0.309 266 V C 0.002 176.298 176.094 0.336 0.000 1.052 266 V CA -0.146 62.293 62.300 0.232 0.000 0.908 266 V CB 2.054 34.034 31.823 0.262 0.000 1.001 266 V HN 0.994 nan 8.190 nan 0.000 0.431 267 T N 1.913 116.646 114.554 0.299 0.000 2.661 267 T HA 0.774 5.120 4.350 -0.006 0.000 0.305 267 T C -1.481 173.303 174.700 0.141 0.000 1.441 267 T CA 0.343 62.567 62.100 0.207 0.000 0.999 267 T CB 1.751 70.665 68.868 0.078 0.000 1.650 267 T HN 1.165 nan 8.240 nan 0.000 0.489 268 A N 0.456 123.295 122.820 0.031 0.000 2.384 268 A HA 0.695 5.012 4.320 -0.006 0.000 0.312 268 A C 0.341 177.860 177.584 -0.109 0.000 1.113 268 A CA -0.132 51.847 52.037 -0.098 0.000 0.779 268 A CB 1.193 20.099 19.000 -0.158 0.000 1.307 268 A HN 0.877 nan 8.150 nan 0.000 0.436 269 D N -0.388 119.882 120.400 -0.218 0.000 2.271 269 D HA 0.093 4.730 4.640 -0.006 0.000 0.206 269 D C 0.581 176.850 176.300 -0.052 0.000 0.967 269 D CA 1.657 55.603 54.000 -0.090 0.000 0.867 269 D CB -0.101 40.697 40.800 -0.004 0.000 0.960 269 D HN 0.735 nan 8.370 nan 0.000 0.509 270 H N -2.799 116.205 119.070 -0.110 0.000 2.894 270 H HA 0.320 4.871 4.556 -0.007 0.000 0.282 270 H C -1.702 173.509 175.328 -0.195 0.000 1.448 270 H CA -0.986 54.984 56.048 -0.130 0.000 1.158 270 H CB 0.107 29.769 29.762 -0.167 0.000 1.818 270 H HN -0.041 nan 8.280 nan 0.000 0.493 271 N N -0.479 118.213 118.700 -0.012 0.000 2.492 271 N HA 0.459 5.195 4.740 -0.006 0.000 0.289 271 N C -1.251 174.285 175.510 0.044 0.000 1.133 271 N CA 0.170 53.202 53.050 -0.031 0.000 0.961 271 N CB 1.695 40.220 38.487 0.063 0.000 1.186 271 N HN 0.633 nan 8.380 nan 0.000 0.493 272 T N 0.638 115.225 114.554 0.056 0.000 2.886 272 T HA 0.554 4.900 4.350 -0.006 0.000 0.292 272 T C 0.690 175.571 174.700 0.301 0.000 1.012 272 T CA 0.010 62.179 62.100 0.115 0.000 0.982 272 T CB 1.419 70.247 68.868 -0.067 0.000 1.018 272 T HN 0.738 nan 8.240 nan 0.000 0.451 273 G N 1.555 110.519 108.800 0.273 0.000 2.245 273 G HA2 -0.112 3.844 3.960 -0.006 0.000 0.264 273 G HA3 -0.112 3.844 3.960 -0.006 0.000 0.264 273 G C 1.062 176.210 174.900 0.414 0.000 0.985 273 G CA 0.616 45.971 45.100 0.424 0.000 0.625 273 G HN 2.124 nan 8.290 nan 0.000 0.536 274 G N -1.001 107.949 108.800 0.250 0.000 2.221 274 G HA2 0.020 3.976 3.960 -0.006 0.000 0.265 274 G HA3 0.020 3.976 3.960 -0.006 0.000 0.265 274 G C 0.510 175.379 174.900 -0.050 0.000 1.041 274 G CA 0.691 45.859 45.100 0.114 0.000 0.807 274 G HN 2.017 nan 8.290 nan 0.000 0.502 275 L N 1.340 122.439 121.223 -0.206 0.000 2.543 275 L HA 0.512 4.849 4.340 -0.006 0.000 0.285 275 L C 0.631 177.168 176.870 -0.554 0.000 1.236 275 L CA 0.930 55.318 54.840 -0.753 0.000 0.871 275 L CB 0.776 42.207 42.059 -1.047 0.000 1.121 275 L HN 1.057 nan 8.230 nan 0.000 0.501 276 S N 4.522 119.850 115.700 -0.620 0.000 2.540 276 S HA 0.599 5.065 4.470 -0.006 0.000 0.275 276 S C -0.544 173.722 174.600 -0.558 0.000 1.123 276 S CA -0.883 57.041 58.200 -0.460 0.000 0.907 276 S CB 0.906 63.927 63.200 -0.299 0.000 1.081 276 S HN 0.549 nan 8.310 nan 0.000 0.476 277 I N 3.111 123.323 120.570 -0.596 0.000 2.278 277 I HA 0.588 4.755 4.170 -0.006 0.000 0.296 277 I C 0.864 176.738 176.117 -0.404 0.000 1.121 277 I CA 0.563 61.355 61.300 -0.846 0.000 1.267 277 I CB -0.009 37.535 38.000 -0.761 0.000 1.447 277 I HN 1.176 nan 8.210 nan 0.000 0.509 278 G N 4.415 113.093 108.800 -0.204 0.000 2.640 278 G HA2 0.396 4.352 3.960 -0.006 0.000 0.686 278 G HA3 0.396 4.352 3.960 -0.006 0.000 0.686 278 G C -1.245 173.628 174.900 -0.044 0.000 1.229 278 G CA -0.431 44.652 45.100 -0.028 0.000 0.796 278 G HN 0.990 nan 8.290 nan 0.000 0.654 279 A N 0.699 123.536 122.820 0.030 0.000 2.586 279 A HA 0.857 5.173 4.320 -0.006 0.000 0.291 279 A C 0.380 177.998 177.584 0.057 0.000 1.062 279 A CA 0.335 52.386 52.037 0.024 0.000 0.666 279 A CB 0.325 19.362 19.000 0.061 0.000 1.281 279 A HN 2.387 nan 8.150 nan 0.000 0.421 280 N N -0.022 118.701 118.700 0.040 0.000 2.725 280 N HA -0.140 4.596 4.740 -0.006 0.000 0.251 280 N C 0.987 176.519 175.510 0.038 0.000 1.031 280 N CA 1.784 54.867 53.050 0.054 0.000 0.720 280 N CB -0.876 37.671 38.487 0.100 0.000 0.930 280 N HN 2.436 nan 8.380 nan 0.000 0.543 281 G N -0.862 107.938 108.800 -0.001 0.000 2.189 281 G HA2 -0.390 3.566 3.960 -0.006 0.000 0.267 281 G HA3 -0.390 3.566 3.960 -0.006 0.000 0.267 281 G C -0.043 174.884 174.900 0.045 0.000 0.975 281 G CA 0.702 45.815 45.100 0.022 0.000 0.644 281 G HN 0.566 nan 8.290 nan 0.000 0.537 282 E N 0.066 120.246 120.200 -0.033 0.000 2.194 282 E HA 0.543 4.889 4.350 -0.006 0.000 0.284 282 E C -0.152 176.380 176.600 -0.113 0.000 1.035 282 E CA -0.746 55.578 56.400 -0.125 0.000 0.836 282 E CB 0.020 29.465 29.700 -0.426 0.000 1.070 282 E HN 0.331 nan 8.360 nan 0.000 0.401 283 Y N 5.530 125.717 120.300 -0.188 0.000 2.830 283 Y HA 0.135 4.681 4.550 -0.006 0.000 0.371 283 Y C 0.221 176.038 175.900 -0.139 0.000 1.246 283 Y CA -0.122 57.899 58.100 -0.131 0.000 1.890 283 Y CB -0.183 38.218 38.460 -0.098 0.000 1.995 283 Y HN 0.476 nan 8.280 nan 0.000 0.430 284 Q N -1.044 118.729 119.800 -0.045 0.000 2.829 284 Q HA 0.232 4.568 4.340 -0.006 0.000 0.296 284 Q C -2.140 173.993 176.000 0.222 0.000 0.893 284 Q CA -1.168 54.646 55.803 0.018 0.000 0.772 284 Q CB 1.216 29.913 28.738 -0.068 0.000 1.489 284 Q HN 0.241 nan 8.270 nan 0.000 0.420 285 W N 2.413 123.758 121.300 0.075 0.000 2.728 285 W HA 0.363 5.021 4.660 -0.004 0.000 0.324 285 W C -1.462 175.158 176.519 0.168 0.000 1.012 285 W CA -0.712 56.730 57.345 0.161 0.000 1.279 285 W CB 1.719 31.219 29.460 0.067 0.000 1.289 285 W HN 0.737 nan 8.180 nan 0.000 0.418 286 D N 3.395 123.825 120.400 0.051 0.000 2.455 286 D HA 0.012 4.648 4.640 -0.006 0.000 0.234 286 D C 1.543 177.618 176.300 -0.376 0.000 1.224 286 D CA 0.628 54.555 54.000 -0.120 0.000 0.999 286 D CB 0.603 41.325 40.800 -0.131 0.000 1.072 286 D HN 0.451 nan 8.370 nan 0.000 0.514 287 T N 0.647 114.986 114.554 -0.358 0.000 3.023 287 T HA -0.135 4.211 4.350 -0.006 0.000 0.266 287 T C 1.728 176.291 174.700 -0.228 0.000 1.093 287 T CA 0.462 62.333 62.100 -0.382 0.000 1.129 287 T CB 0.189 68.905 68.868 -0.252 0.000 0.899 287 T HN 0.100 nan 8.240 nan 0.000 0.491 288 K N 1.431 121.731 120.400 -0.166 0.000 2.097 288 K HA 0.130 4.446 4.320 -0.006 0.000 0.206 288 K C 2.039 178.582 176.600 -0.095 0.000 1.049 288 K CA 1.000 57.214 56.287 -0.121 0.000 0.933 288 K CB -0.888 31.561 32.500 -0.085 0.000 0.717 288 K HN 0.476 nan 8.250 nan 0.000 0.442 289 L N -0.022 121.130 121.223 -0.119 0.000 2.044 289 L HA 0.042 4.378 4.340 -0.006 0.000 0.205 289 L C -1.088 175.787 176.870 0.010 0.000 1.075 289 L CA 0.936 55.726 54.840 -0.084 0.000 0.747 289 L CB -0.702 41.220 42.059 -0.228 0.000 0.903 289 L HN 0.144 nan 8.230 nan 0.000 0.435 290 P HA -0.183 nan 4.420 nan 0.000 0.215 290 P C 1.100 178.547 177.300 0.244 0.000 1.157 290 P CA 1.593 64.767 63.100 0.124 0.000 0.863 290 P CB -0.021 31.749 31.700 0.116 0.000 0.787 291 K N -0.836 119.653 120.400 0.148 0.000 2.218 291 K HA -0.078 4.238 4.320 -0.006 0.000 0.205 291 K C 2.182 178.818 176.600 0.060 0.000 1.046 291 K CA 1.499 57.794 56.287 0.014 0.000 0.933 291 K CB -0.943 31.410 32.500 -0.246 0.000 0.728 291 K HN 0.202 nan 8.250 nan 0.000 0.454 292 G N 0.991 109.833 108.800 0.069 0.000 2.650 292 G HA2 -0.019 3.937 3.960 -0.006 0.000 0.214 292 G HA3 -0.019 3.937 3.960 -0.006 0.000 0.214 292 G C 0.581 175.540 174.900 0.098 0.000 1.136 292 G CA -0.147 45.001 45.100 0.080 0.000 0.789 292 G HN 0.109 nan 8.290 nan 0.000 0.536 293 I N 2.263 122.910 120.570 0.128 0.000 2.452 293 I HA 0.064 4.230 4.170 -0.006 0.000 0.287 293 I C 1.187 177.359 176.117 0.091 0.000 1.079 293 I CA -0.115 61.248 61.300 0.105 0.000 1.387 293 I CB 1.538 39.612 38.000 0.122 0.000 1.404 293 I HN 0.121 nan 8.210 nan 0.000 0.522 294 S N 4.248 119.982 115.700 0.057 0.000 2.554 294 S HA 0.605 5.071 4.470 -0.006 0.000 0.226 294 S C 0.257 174.889 174.600 0.054 0.000 0.980 294 S CA -0.265 57.968 58.200 0.056 0.000 0.939 294 S CB 0.405 63.626 63.200 0.034 0.000 0.832 294 S HN 0.722 nan 8.310 nan 0.000 0.486 295 A N 1.336 124.185 122.820 0.050 0.000 2.612 295 A HA 0.736 5.052 4.320 -0.006 0.000 0.293 295 A C -0.233 177.366 177.584 0.026 0.000 1.075 295 A CA -0.499 51.570 52.037 0.052 0.000 0.680 295 A CB 0.601 19.637 19.000 0.060 0.000 1.279 295 A HN 0.696 nan 8.150 nan 0.000 0.411 296 S N 0.884 116.586 115.700 0.003 0.000 2.576 296 S HA 0.402 4.869 4.470 -0.006 0.000 0.276 296 S C -1.974 172.592 174.600 -0.056 0.000 1.339 296 S CA -0.505 57.641 58.200 -0.090 0.000 1.039 296 S CB 0.684 63.745 63.200 -0.231 0.000 0.902 296 S HN 0.366 nan 8.310 nan 0.000 0.516 297 P HA -0.106 nan 4.420 nan 0.000 0.217 297 P C 1.556 178.833 177.300 -0.038 0.000 1.148 297 P CA 1.849 64.922 63.100 -0.045 0.000 0.828 297 P CB -0.172 31.494 31.700 -0.058 0.000 0.783 298 A N -0.655 122.128 122.820 -0.062 0.000 1.858 298 A HA -0.224 4.092 4.320 -0.006 0.000 0.216 298 A C 2.538 180.127 177.584 0.008 0.000 1.190 298 A CA 2.365 54.389 52.037 -0.021 0.000 0.617 298 A CB -1.688 17.316 19.000 0.007 0.000 0.827 298 A HN 0.218 nan 8.150 nan 0.000 0.443 299 S N -0.408 115.316 115.700 0.040 0.000 2.370 299 S HA -0.144 4.322 4.470 -0.006 0.000 0.226 299 S C 1.935 176.628 174.600 0.156 0.000 1.033 299 S CA 1.528 59.786 58.200 0.097 0.000 1.011 299 S CB -0.595 62.706 63.200 0.168 0.000 0.852 299 S HN 0.457 nan 8.310 nan 0.000 0.457 300 I N 1.509 122.146 120.570 0.113 0.000 2.208 300 I HA -0.198 3.969 4.170 -0.006 0.000 0.245 300 I C 2.814 178.977 176.117 0.077 0.000 1.097 300 I CA 1.202 62.568 61.300 0.110 0.000 1.363 300 I CB -0.614 37.415 38.000 0.049 0.000 1.051 300 I HN 0.410 nan 8.210 nan 0.000 0.413 301 A N 0.995 123.824 122.820 0.015 0.000 1.855 301 A HA -0.235 4.081 4.320 -0.006 0.000 0.215 301 A C 2.490 180.040 177.584 -0.057 0.000 1.191 301 A CA 2.546 54.561 52.037 -0.036 0.000 0.613 301 A CB -1.311 17.659 19.000 -0.051 0.000 0.829 301 A HN 0.516 nan 8.150 nan 0.000 0.442 302 T N -2.408 112.101 114.554 -0.074 0.000 2.665 302 T HA -0.289 4.058 4.350 -0.006 0.000 0.268 302 T C 1.819 176.433 174.700 -0.143 0.000 1.035 302 T CA 1.839 63.858 62.100 -0.136 0.000 1.151 302 T CB -0.864 67.883 68.868 -0.201 0.000 0.862 302 T HN 0.574 nan 8.240 nan 0.000 0.438 303 H N 1.567 120.636 119.070 -0.001 0.000 2.353 303 H HA 0.184 4.736 4.556 -0.006 0.000 0.300 303 H C 2.865 178.201 175.328 0.015 0.000 1.090 303 H CA 1.542 57.599 56.048 0.015 0.000 1.327 303 H CB -0.852 28.929 29.762 0.031 0.000 1.383 303 H HN 0.598 nan 8.280 nan 0.000 0.508 304 A N 1.672 124.558 122.820 0.111 0.000 1.877 304 A HA -0.133 4.183 4.320 -0.006 0.000 0.216 304 A C 2.590 180.074 177.584 -0.168 0.000 1.186 304 A CA 1.751 53.804 52.037 0.027 0.000 0.620 304 A CB -0.907 18.059 19.000 -0.057 0.000 0.822 304 A HN 0.507 nan 8.150 nan 0.000 0.443 305 I N -2.789 117.665 120.570 -0.192 0.000 2.493 305 I HA -0.029 4.137 4.170 -0.006 0.000 0.254 305 I C 2.320 178.371 176.117 -0.109 0.000 1.160 305 I CA 1.341 62.514 61.300 -0.213 0.000 1.445 305 I CB -0.469 37.431 38.000 -0.167 0.000 1.086 305 I HN 0.179 nan 8.210 nan 0.000 0.433 306 A N 1.362 124.153 122.820 -0.048 0.000 2.016 306 A HA 0.465 4.781 4.320 -0.006 0.000 0.217 306 A C 1.627 179.236 177.584 0.041 0.000 1.162 306 A CA 0.762 52.796 52.037 -0.005 0.000 0.662 306 A CB -0.568 18.434 19.000 0.003 0.000 0.812 306 A HN 0.552 nan 8.150 nan 0.000 0.450 307 A N -0.290 122.578 122.820 0.081 0.000 2.286 307 A HA 0.463 4.779 4.320 -0.006 0.000 0.286 307 A C 0.814 178.508 177.584 0.184 0.000 1.097 307 A CA 0.273 52.392 52.037 0.137 0.000 0.821 307 A CB 0.434 19.545 19.000 0.185 0.000 1.076 307 A HN 0.292 nan 8.150 nan 0.000 0.490 308 D N -0.011 120.489 120.400 0.167 0.000 2.165 308 D HA -0.086 4.550 4.640 -0.006 0.000 0.213 308 D C 0.056 176.493 176.300 0.229 0.000 0.983 308 D CA 1.162 55.266 54.000 0.174 0.000 0.881 308 D CB -0.061 40.797 40.800 0.096 0.000 1.028 308 D HN 0.459 nan 8.370 nan 0.000 0.457 309 D N 0.414 120.888 120.400 0.123 0.000 2.422 309 D HA 0.040 4.676 4.640 -0.006 0.000 0.227 309 D C 0.679 177.016 176.300 0.063 0.000 1.190 309 D CA -0.482 53.528 54.000 0.017 0.000 0.905 309 D CB -0.246 40.544 40.800 -0.017 0.000 1.034 309 D HN 0.465 nan 8.370 nan 0.000 0.507 310 W N 2.815 124.114 121.300 -0.001 0.000 2.993 310 W HA 0.086 4.742 4.660 -0.006 0.000 0.290 310 W C 0.770 177.281 176.519 -0.013 0.000 1.203 310 W CA -0.256 57.088 57.345 -0.002 0.000 1.582 310 W CB -0.358 29.106 29.460 0.007 0.000 1.033 310 W HN 0.185 nan 8.180 nan 0.000 0.594 311 Q N 2.675 121.997 119.800 -0.797 0.000 2.014 311 Q HA -0.166 4.170 4.340 -0.006 0.000 0.207 311 Q C 2.741 178.591 176.000 -0.250 0.000 0.993 311 Q CA 3.647 59.038 55.803 -0.687 0.000 0.850 311 Q CB -1.255 27.074 28.738 -0.683 0.000 0.916 311 Q HN 0.307 nan 8.270 nan 0.000 0.417 312 A N 0.204 122.909 122.820 -0.190 0.000 2.019 312 A HA -0.063 4.253 4.320 -0.006 0.000 0.219 312 A C 2.258 179.804 177.584 -0.062 0.000 1.164 312 A CA 1.634 53.605 52.037 -0.110 0.000 0.644 312 A CB -1.211 17.734 19.000 -0.092 0.000 0.805 312 A HN 0.462 nan 8.150 nan 0.000 0.449 313 G N -0.374 108.414 108.800 -0.020 0.000 2.433 313 G HA2 -0.130 3.826 3.960 -0.006 0.000 0.216 313 G HA3 -0.130 3.826 3.960 -0.006 0.000 0.216 313 G C 1.523 176.433 174.900 0.016 0.000 1.186 313 G CA 1.262 46.371 45.100 0.016 0.000 0.779 313 G HN 0.305 nan 8.290 nan 0.000 0.543 314 V N 1.526 121.479 119.914 0.066 0.000 2.255 314 V HA -0.265 3.851 4.120 -0.006 0.000 0.247 314 V C 2.533 178.573 176.094 -0.091 0.000 1.051 314 V CA 2.230 64.553 62.300 0.038 0.000 1.018 314 V CB -0.861 31.047 31.823 0.142 0.000 0.641 314 V HN 0.468 nan 8.190 nan 0.000 0.445 315 N N -0.473 118.154 118.700 -0.122 0.000 2.149 315 N HA -0.254 4.482 4.740 -0.006 0.000 0.188 315 N C 2.006 177.410 175.510 -0.176 0.000 1.019 315 N CA 1.121 54.045 53.050 -0.210 0.000 0.857 315 N CB -0.168 38.230 38.487 -0.148 0.000 0.997 315 N HN 0.452 nan 8.380 nan 0.000 0.426 316 Q N 1.304 121.042 119.800 -0.103 0.000 2.084 316 Q HA -0.165 4.171 4.340 -0.006 0.000 0.202 316 Q C 1.577 177.535 176.000 -0.070 0.000 0.978 316 Q CA 1.601 57.360 55.803 -0.073 0.000 0.844 316 Q CB 0.067 28.773 28.738 -0.053 0.000 0.898 316 Q HN 0.541 nan 8.270 nan 0.000 0.426 317 Q N -0.555 119.202 119.800 -0.072 0.000 2.331 317 Q HA 0.056 4.392 4.340 -0.006 0.000 0.203 317 Q C 2.107 178.065 176.000 -0.069 0.000 0.944 317 Q CA 0.329 56.102 55.803 -0.050 0.000 0.892 317 Q CB 0.316 29.039 28.738 -0.025 0.000 0.983 317 Q HN 0.330 nan 8.270 nan 0.000 0.482 318 L N -1.108 120.011 121.223 -0.174 0.000 2.341 318 L HA 0.074 4.410 4.340 -0.006 0.000 0.214 318 L C 1.381 178.161 176.870 -0.151 0.000 1.115 318 L CA 0.777 55.454 54.840 -0.272 0.000 0.820 318 L CB -0.061 41.534 42.059 -0.773 0.000 0.944 318 L HN 0.453 nan 8.230 nan 0.000 0.452 319 G N 0.556 109.280 108.800 -0.127 0.000 2.176 319 G HA2 -0.310 3.646 3.960 -0.006 0.000 0.253 319 G HA3 -0.310 3.646 3.960 -0.006 0.000 0.253 319 G C 0.122 175.090 174.900 0.114 0.000 0.979 319 G CA 0.272 45.387 45.100 0.025 0.000 0.641 319 G HN 0.367 nan 8.290 nan 0.000 0.530 320 F N -0.858 119.088 119.950 -0.005 0.000 2.631 320 F HA 0.726 5.249 4.527 -0.006 0.000 0.308 320 F C -1.078 174.719 175.800 -0.005 0.000 1.097 320 F CA -2.151 55.844 58.000 -0.009 0.000 0.952 320 F CB 0.780 39.771 39.000 -0.016 0.000 1.307 320 F HN -0.124 nan 8.300 nan 0.000 0.450 321 D N 2.395 122.880 120.400 0.142 0.000 2.325 321 D HA 0.354 4.990 4.640 -0.006 0.000 0.251 321 D C 0.006 176.403 176.300 0.161 0.000 1.196 321 D CA 0.068 54.098 54.000 0.051 0.000 0.866 321 D CB 1.612 42.437 40.800 0.043 0.000 1.101 321 D HN 0.511 nan 8.370 nan 0.000 0.476 322 V N 3.076 123.021 119.914 0.052 0.000 2.999 322 V HA 0.006 4.122 4.120 -0.006 0.000 0.307 322 V C 0.768 176.927 176.094 0.107 0.000 1.084 322 V CA -0.217 62.166 62.300 0.138 0.000 1.155 322 V CB 0.577 32.433 31.823 0.054 0.000 0.975 322 V HN 0.678 nan 8.190 nan 0.000 0.490 323 N N 2.089 120.859 118.700 0.116 0.000 2.491 323 N HA 0.246 4.983 4.740 -0.006 0.000 0.279 323 N C 0.852 176.395 175.510 0.056 0.000 1.236 323 N CA -0.090 53.004 53.050 0.073 0.000 0.982 323 N CB 0.587 39.115 38.487 0.067 0.000 1.194 323 N HN 0.396 nan 8.380 nan 0.000 0.582 324 S N -0.631 115.093 115.700 0.040 0.000 2.377 324 S HA -0.224 4.242 4.470 -0.006 0.000 0.224 324 S C 1.620 176.247 174.600 0.045 0.000 1.042 324 S CA 2.243 60.463 58.200 0.034 0.000 1.086 324 S CB -1.134 62.082 63.200 0.027 0.000 0.995 324 S HN 0.780 nan 8.310 nan 0.000 0.428 325 T N 2.293 116.876 114.554 0.048 0.000 2.788 325 T HA -0.108 4.239 4.350 -0.006 0.000 0.268 325 T C 1.730 176.469 174.700 0.065 0.000 1.044 325 T CA 1.413 63.545 62.100 0.052 0.000 1.139 325 T CB -0.378 68.519 68.868 0.047 0.000 0.867 325 T HN 0.536 nan 8.240 nan 0.000 0.454 326 E N 0.654 120.900 120.200 0.077 0.000 2.106 326 E HA -0.039 4.307 4.350 -0.006 0.000 0.192 326 E C 2.147 178.811 176.600 0.106 0.000 0.984 326 E CA 0.563 57.020 56.400 0.095 0.000 0.806 326 E CB -0.261 29.511 29.700 0.121 0.000 0.750 326 E HN 0.247 nan 8.360 nan 0.000 0.458 327 L N 1.467 122.748 121.223 0.098 0.000 2.042 327 L HA -0.243 4.093 4.340 -0.006 0.000 0.210 327 L C 2.396 179.358 176.870 0.152 0.000 1.076 327 L CA 1.931 56.843 54.840 0.119 0.000 0.749 327 L CB -0.413 41.679 42.059 0.055 0.000 0.893 327 L HN 0.052 nan 8.230 nan 0.000 0.432 328 Q N -1.201 118.663 119.800 0.106 0.000 2.167 328 Q HA -0.226 4.111 4.340 -0.006 0.000 0.202 328 Q C 2.175 178.230 176.000 0.092 0.000 0.970 328 Q CA 1.577 57.440 55.803 0.099 0.000 0.855 328 Q CB -0.052 28.727 28.738 0.068 0.000 0.911 328 Q HN 0.691 nan 8.270 nan 0.000 0.438 329 Q N -0.121 119.729 119.800 0.083 0.000 2.119 329 Q HA -0.118 4.218 4.340 -0.006 0.000 0.201 329 Q C 2.090 178.128 176.000 0.063 0.000 0.972 329 Q CA 1.232 57.074 55.803 0.065 0.000 0.847 329 Q CB 0.058 28.833 28.738 0.062 0.000 0.903 329 Q HN 0.410 nan 8.270 nan 0.000 0.433 330 L N -0.289 120.995 121.223 0.101 0.000 2.072 330 L HA -0.124 4.212 4.340 -0.006 0.000 0.205 330 L C 2.389 179.287 176.870 0.046 0.000 1.079 330 L CA 1.115 56.008 54.840 0.088 0.000 0.752 330 L CB -0.681 41.496 42.059 0.197 0.000 0.906 330 L HN 0.207 nan 8.230 nan 0.000 0.436 331 T N -0.102 114.570 114.554 0.196 0.000 2.665 331 T HA -0.209 4.137 4.350 -0.006 0.000 0.268 331 T C 1.607 176.330 174.700 0.038 0.000 1.035 331 T CA 2.023 64.242 62.100 0.199 0.000 1.151 331 T CB -0.479 68.554 68.868 0.275 0.000 0.862 331 T HN 0.439 nan 8.240 nan 0.000 0.438 332 N N 1.017 119.740 118.700 0.039 0.000 2.106 332 N HA 0.005 4.742 4.740 -0.006 0.000 0.188 332 N C 2.293 177.786 175.510 -0.027 0.000 1.029 332 N CA 0.844 53.900 53.050 0.009 0.000 0.848 332 N CB -0.202 38.297 38.487 0.022 0.000 1.007 332 N HN 0.344 nan 8.380 nan 0.000 0.423 333 A N 1.804 124.603 122.820 -0.035 0.000 1.972 333 A HA -0.155 4.161 4.320 -0.006 0.000 0.219 333 A C 2.110 179.633 177.584 -0.103 0.000 1.169 333 A CA 1.085 53.089 52.037 -0.055 0.000 0.635 333 A CB -0.531 18.442 19.000 -0.045 0.000 0.810 333 A HN 0.225 nan 8.150 nan 0.000 0.446 334 R N -0.744 119.656 120.500 -0.167 0.000 2.152 334 R HA -0.052 4.285 4.340 -0.006 0.000 0.232 334 R C 1.873 178.059 176.300 -0.190 0.000 1.117 334 R CA 1.641 57.580 56.100 -0.269 0.000 0.981 334 R CB -0.291 29.687 30.300 -0.536 0.000 0.870 334 R HN 0.557 nan 8.270 nan 0.000 0.451 335 M N -0.347 119.181 119.600 -0.120 0.000 2.394 335 M HA -0.099 4.378 4.480 -0.006 0.000 0.264 335 M C 1.985 178.249 176.300 -0.061 0.000 1.073 335 M CA 1.168 56.422 55.300 -0.076 0.000 1.111 335 M CB 0.140 32.718 32.600 -0.038 0.000 1.401 335 M HN 0.119 nan 8.290 nan 0.000 0.448 336 Q N 0.333 120.096 119.800 -0.062 0.000 2.259 336 Q HA 0.221 4.558 4.340 -0.006 0.000 0.201 336 Q C 0.432 176.400 176.000 -0.054 0.000 0.938 336 Q CA 1.151 56.925 55.803 -0.048 0.000 0.872 336 Q CB 0.711 29.426 28.738 -0.038 0.000 0.971 336 Q HN 0.427 nan 8.270 nan 0.000 0.494 337 G N -0.891 107.865 108.800 -0.072 0.000 2.350 337 G HA2 -0.052 3.904 3.960 -0.006 0.000 0.304 337 G HA3 -0.052 3.904 3.960 -0.006 0.000 0.304 337 G C -0.626 174.228 174.900 -0.078 0.000 1.421 337 G CA -0.217 44.840 45.100 -0.071 0.000 0.934 337 G HN 0.030 nan 8.290 nan 0.000 0.632 338 K N -0.109 120.248 120.400 -0.072 0.000 2.034 338 K HA -0.168 4.148 4.320 -0.006 0.000 0.214 338 K C 2.548 179.115 176.600 -0.054 0.000 1.051 338 K CA 2.810 59.056 56.287 -0.068 0.000 0.931 338 K CB -0.425 32.042 32.500 -0.054 0.000 0.715 338 K HN 0.494 nan 8.250 nan 0.000 0.446 339 S N -0.197 115.478 115.700 -0.042 0.000 2.359 339 S HA -0.164 4.302 4.470 -0.006 0.000 0.224 339 S C 2.077 176.654 174.600 -0.039 0.000 1.035 339 S CA 2.355 60.535 58.200 -0.034 0.000 1.018 339 S CB -0.743 62.441 63.200 -0.027 0.000 0.876 339 S HN 0.711 nan 8.310 nan 0.000 0.448 340 T N 0.124 114.654 114.554 -0.042 0.000 2.915 340 T HA 0.049 4.396 4.350 -0.006 0.000 0.269 340 T C 1.883 176.556 174.700 -0.045 0.000 1.071 340 T CA 1.127 63.204 62.100 -0.039 0.000 1.132 340 T CB -0.510 68.336 68.868 -0.037 0.000 0.878 340 T HN 0.401 nan 8.240 nan 0.000 0.479 341 L N 0.209 121.396 121.223 -0.061 0.000 2.056 341 L HA -0.014 4.323 4.340 -0.006 0.000 0.207 341 L C 2.864 179.705 176.870 -0.049 0.000 1.078 341 L CA 1.724 56.521 54.840 -0.072 0.000 0.749 341 L CB -0.363 41.629 42.059 -0.112 0.000 0.901 341 L HN 0.376 nan 8.230 nan 0.000 0.433 342 E N -0.725 119.447 120.200 -0.047 0.000 2.070 342 E HA -0.258 4.089 4.350 -0.006 0.000 0.197 342 E C 2.124 178.701 176.600 -0.038 0.000 1.004 342 E CA 1.710 58.085 56.400 -0.042 0.000 0.805 342 E CB -0.165 29.508 29.700 -0.045 0.000 0.744 342 E HN 0.349 nan 8.360 nan 0.000 0.451 343 V N 1.285 121.176 119.914 -0.038 0.000 2.343 343 V HA -0.294 3.822 4.120 -0.006 0.000 0.247 343 V C 2.309 178.395 176.094 -0.013 0.000 1.051 343 V CA 1.869 64.149 62.300 -0.034 0.000 1.036 343 V CB -0.720 31.085 31.823 -0.031 0.000 0.654 343 V HN 0.341 nan 8.190 nan 0.000 0.451 344 A N -0.458 122.357 122.820 -0.007 0.000 1.902 344 A HA -0.141 4.175 4.320 -0.006 0.000 0.217 344 A C 2.220 179.822 177.584 0.030 0.000 1.181 344 A CA 1.714 53.759 52.037 0.013 0.000 0.623 344 A CB -0.485 18.520 19.000 0.008 0.000 0.818 344 A HN 0.496 nan 8.150 nan 0.000 0.443 345 L N -0.758 120.477 121.223 0.020 0.000 2.027 345 L HA -0.184 4.152 4.340 -0.006 0.000 0.206 345 L C 2.583 179.483 176.870 0.051 0.000 1.074 345 L CA 1.671 56.534 54.840 0.038 0.000 0.745 345 L CB -0.363 41.707 42.059 0.018 0.000 0.898 345 L HN 0.331 nan 8.230 nan 0.000 0.433 346 K N -0.036 120.377 120.400 0.021 0.000 2.147 346 K HA -0.229 4.087 4.320 -0.006 0.000 0.205 346 K C 2.130 178.765 176.600 0.059 0.000 1.049 346 K CA 1.189 57.491 56.287 0.025 0.000 0.936 346 K CB -0.069 32.407 32.500 -0.040 0.000 0.722 346 K HN 0.176 nan 8.250 nan 0.000 0.446 347 K N 1.327 121.756 120.400 0.049 0.000 2.097 347 K HA -0.103 4.213 4.320 -0.006 0.000 0.205 347 K C 1.939 178.586 176.600 0.079 0.000 1.050 347 K CA 1.075 57.401 56.287 0.065 0.000 0.938 347 K CB 0.027 32.557 32.500 0.051 0.000 0.718 347 K HN 0.052 nan 8.250 nan 0.000 0.442 348 I N 1.086 121.708 120.570 0.087 0.000 2.252 348 I HA -0.257 3.910 4.170 -0.006 0.000 0.245 348 I C 2.066 178.244 176.117 0.102 0.000 1.102 348 I CA 0.551 61.915 61.300 0.107 0.000 1.385 348 I CB -0.237 37.861 38.000 0.163 0.000 1.064 348 I HN 0.162 nan 8.210 nan 0.000 0.414 349 I N 0.976 121.624 120.570 0.131 0.000 2.163 349 I HA -0.299 3.867 4.170 -0.006 0.000 0.243 349 I C 2.205 178.359 176.117 0.061 0.000 1.085 349 I CA 1.780 63.151 61.300 0.118 0.000 1.347 349 I CB -1.404 36.678 38.000 0.136 0.000 1.044 349 I HN 0.266 nan 8.210 nan 0.000 0.408 350 D N 0.426 120.896 120.400 0.117 0.000 2.097 350 D HA -0.129 4.508 4.640 -0.006 0.000 0.195 350 D C 2.205 178.535 176.300 0.052 0.000 0.989 350 D CA 1.621 55.712 54.000 0.153 0.000 0.827 350 D CB -0.428 40.531 40.800 0.265 0.000 0.966 350 D HN 0.263 nan 8.370 nan 0.000 0.456 351 T N 1.070 115.642 114.554 0.029 0.000 2.684 351 T HA -0.127 4.219 4.350 -0.006 0.000 0.267 351 T C 1.915 176.494 174.700 -0.202 0.000 1.036 351 T CA 1.091 63.183 62.100 -0.013 0.000 1.148 351 T CB -0.054 68.824 68.868 0.018 0.000 0.863 351 T HN 0.177 nan 8.240 nan 0.000 0.436 352 R N 1.119 121.454 120.500 -0.274 0.000 2.240 352 R HA 0.072 4.408 4.340 -0.006 0.000 0.203 352 R C 2.609 178.439 176.300 -0.782 0.000 1.011 352 R CA 1.197 56.993 56.100 -0.506 0.000 1.007 352 R CB -0.083 29.945 30.300 -0.454 0.000 0.911 352 R HN 0.455 nan 8.270 nan 0.000 0.468 353 S N -0.979 114.396 115.700 -0.542 0.000 2.517 353 S HA -0.029 4.437 4.470 -0.006 0.000 0.214 353 S C -0.134 174.323 174.600 -0.238 0.000 0.991 353 S CA -0.385 57.552 58.200 -0.439 0.000 0.906 353 S CB -0.031 63.044 63.200 -0.209 0.000 0.789 353 S HN 0.381 nan 8.310 nan 0.000 0.513 354 Y N 0.888 121.257 120.300 0.116 0.000 3.568 354 Y HA -0.170 4.376 4.550 -0.006 0.000 0.220 354 Y C 0.074 176.121 175.900 0.245 0.000 1.319 354 Y CA 0.314 58.510 58.100 0.160 0.000 1.629 354 Y CB -2.908 35.647 38.460 0.159 0.000 1.515 354 Y HN 0.248 nan 8.280 nan 0.000 0.613 355 T N 0.376 115.104 114.554 0.290 0.000 2.767 355 T HA 0.694 5.040 4.350 -0.006 0.000 0.284 355 T C 0.866 175.541 174.700 -0.041 0.000 0.973 355 T CA -0.020 62.182 62.100 0.170 0.000 0.996 355 T CB 1.607 70.638 68.868 0.272 0.000 0.927 355 T HN 0.609 nan 8.240 nan 0.000 0.456 356 G N 1.690 110.325 108.800 -0.275 0.000 2.471 356 G HA2 0.710 4.667 3.960 -0.006 0.000 0.332 356 G HA3 0.710 4.667 3.960 -0.006 0.000 0.332 356 G C -1.818 172.749 174.900 -0.555 0.000 1.176 356 G CA -0.857 44.103 45.100 -0.234 0.000 0.949 356 G HN 0.679 nan 8.290 nan 0.000 0.488 357 W N -1.259 120.046 121.300 0.008 0.000 3.167 357 W HA 0.476 5.132 4.660 -0.006 0.000 0.324 357 W C 0.648 177.179 176.519 0.020 0.000 1.230 357 W CA -0.277 57.075 57.345 0.011 0.000 1.184 357 W CB 2.016 31.492 29.460 0.026 0.000 1.414 357 W HN 0.687 nan 8.180 nan 0.000 0.551 358 T N -3.401 111.313 114.554 0.266 0.000 2.958 358 T HA 0.341 4.687 4.350 -0.006 0.000 0.256 358 T C 0.164 174.959 174.700 0.159 0.000 0.983 358 T CA 0.630 62.829 62.100 0.165 0.000 0.924 358 T CB 0.714 69.647 68.868 0.108 0.000 1.136 358 T HN 0.450 nan 8.240 nan 0.000 0.506 359 T N 0.345 115.018 114.554 0.198 0.000 2.749 359 T HA 0.463 4.810 4.350 -0.006 0.000 0.310 359 T C -0.032 174.753 174.700 0.142 0.000 1.496 359 T CA 0.184 62.372 62.100 0.147 0.000 1.006 359 T CB 1.348 70.296 68.868 0.134 0.000 1.457 359 T HN 0.108 nan 8.240 nan 0.000 0.497 360 S N 0.158 115.923 115.700 0.107 0.000 2.540 360 S HA 0.449 4.916 4.470 -0.006 0.000 0.218 360 S C 1.051 175.794 174.600 0.238 0.000 0.977 360 S CA 0.349 58.618 58.200 0.115 0.000 0.918 360 S CB 0.228 63.467 63.200 0.065 0.000 0.806 360 S HN 0.978 nan 8.310 nan 0.000 0.496 361 G N 0.382 109.293 108.800 0.184 0.000 3.019 361 G HA2 0.573 4.529 3.960 -0.006 0.000 0.152 361 G HA3 0.573 4.529 3.960 -0.006 0.000 0.152 361 G C -0.691 174.349 174.900 0.234 0.000 1.320 361 G CA -0.844 44.371 45.100 0.192 0.000 1.013 361 G HN 0.501 nan 8.290 nan 0.000 0.593 362 H N -1.498 117.625 119.070 0.089 0.000 2.570 362 H HA 0.594 5.147 4.556 -0.006 0.000 0.342 362 H C -0.116 175.268 175.328 0.094 0.000 1.245 362 H CA -0.402 55.691 56.048 0.075 0.000 1.318 362 H CB 2.043 31.808 29.762 0.004 0.000 1.694 362 H HN 0.634 nan 8.280 nan 0.000 0.592 363 T N -2.342 112.360 114.554 0.246 0.000 2.896 363 T HA 0.339 4.686 4.350 -0.006 0.000 0.297 363 T C 0.903 175.699 174.700 0.161 0.000 1.108 363 T CA -0.623 61.580 62.100 0.171 0.000 1.004 363 T CB 1.538 70.487 68.868 0.135 0.000 1.159 363 T HN 0.666 nan 8.240 nan 0.000 0.499 364 G N 0.267 109.151 108.800 0.140 0.000 2.985 364 G HA2 0.288 4.244 3.960 -0.006 0.000 0.209 364 G HA3 0.288 4.244 3.960 -0.006 0.000 0.209 364 G C 0.585 175.550 174.900 0.109 0.000 1.165 364 G CA 0.144 45.331 45.100 0.143 0.000 0.776 364 G HN 0.861 nan 8.290 nan 0.000 0.541 365 V N 1.535 121.497 119.914 0.080 0.000 2.814 365 V HA 0.041 4.157 4.120 -0.006 0.000 0.307 365 V C -0.071 176.053 176.094 0.051 0.000 1.089 365 V CA -0.454 61.877 62.300 0.052 0.000 1.212 365 V CB 0.526 32.370 31.823 0.035 0.000 0.912 365 V HN 0.256 nan 8.190 nan 0.000 0.497 366 D N 3.969 124.392 120.400 0.038 0.000 2.378 366 D HA 0.308 4.944 4.640 -0.006 0.000 0.238 366 D C 0.129 176.430 176.300 0.003 0.000 1.180 366 D CA 0.451 54.467 54.000 0.027 0.000 0.895 366 D CB 1.291 42.102 40.800 0.018 0.000 1.192 366 D HN 0.666 nan 8.370 nan 0.000 0.438 367 V N -1.442 118.464 119.914 -0.014 0.000 3.096 367 V HA 0.485 4.601 4.120 -0.006 0.000 0.319 367 V C -0.131 175.920 176.094 -0.073 0.000 1.103 367 V CA -1.010 61.268 62.300 -0.036 0.000 1.016 367 V CB 1.386 33.182 31.823 -0.045 0.000 1.090 367 V HN 0.360 nan 8.190 nan 0.000 0.449 368 Q N 0.423 120.155 119.800 -0.113 0.000 2.312 368 Q HA 0.704 5.040 4.340 -0.006 0.000 0.236 368 Q C -1.096 174.679 176.000 -0.375 0.000 0.965 368 Q CA -0.606 55.018 55.803 -0.300 0.000 0.894 368 Q CB 1.921 30.376 28.738 -0.471 0.000 1.225 368 Q HN 0.676 nan 8.270 nan 0.000 0.478 369 V N 2.395 122.001 119.914 -0.514 0.000 2.531 369 V HA 0.473 4.589 4.120 -0.006 0.000 0.301 369 V C -1.116 174.683 176.094 -0.491 0.000 1.034 369 V CA -0.627 61.474 62.300 -0.332 0.000 0.865 369 V CB 0.717 32.479 31.823 -0.101 0.000 0.995 369 V HN 0.543 nan 8.190 nan 0.000 0.424 370 F N 2.458 122.428 119.950 0.033 0.000 2.538 370 F HA 0.936 5.462 4.527 -0.002 0.000 0.325 370 F C 0.373 176.151 175.800 -0.036 0.000 1.066 370 F CA -0.624 57.399 58.000 0.038 0.000 0.946 370 F CB 2.212 41.263 39.000 0.084 0.000 1.199 370 F HN 0.626 nan 8.300 nan 0.000 0.473 371 A N 2.888 125.807 122.820 0.166 0.000 2.604 371 A HA 0.850 5.167 4.320 -0.006 0.000 0.295 371 A C -1.640 175.997 177.584 0.088 0.000 1.067 371 A CA -0.649 51.424 52.037 0.060 0.000 0.683 371 A CB 2.210 21.236 19.000 0.042 0.000 1.281 371 A HN 0.866 nan 8.150 nan 0.000 0.407 372 M N 1.279 120.916 119.600 0.063 0.000 2.413 372 M HA 0.619 5.095 4.480 -0.006 0.000 0.287 372 M C -0.351 175.992 176.300 0.070 0.000 1.186 372 M CA 0.959 56.298 55.300 0.064 0.000 0.927 372 M CB 2.261 34.886 32.600 0.041 0.000 1.715 372 M HN 2.577 nan 8.290 nan 0.000 0.478 373 G N 3.787 112.630 108.800 0.072 0.000 2.381 373 G HA2 0.012 3.968 3.960 -0.006 0.000 0.672 373 G HA3 0.012 3.968 3.960 -0.006 0.000 0.672 373 G C -3.103 171.841 174.900 0.073 0.000 1.324 373 G CA -0.752 44.391 45.100 0.071 0.000 0.975 373 G HN 0.498 nan 8.290 nan 0.000 0.593 374 P HA 0.017 nan 4.420 nan 0.000 0.216 374 P C 1.816 179.155 177.300 0.066 0.000 1.153 374 P CA 2.579 65.710 63.100 0.053 0.000 0.858 374 P CB 0.138 31.862 31.700 0.039 0.000 0.789 375 A N -1.015 121.860 122.820 0.091 0.000 2.327 375 A HA 0.409 4.725 4.320 -0.006 0.000 0.228 375 A C 1.976 179.674 177.584 0.191 0.000 1.275 375 A CA 0.626 52.728 52.037 0.108 0.000 0.875 375 A CB -1.055 18.014 19.000 0.114 0.000 0.925 375 A HN 0.137 nan 8.150 nan 0.000 0.493 376 A N 0.660 123.596 122.820 0.192 0.000 1.940 376 A HA -0.250 4.066 4.320 -0.006 0.000 0.219 376 A C 1.884 179.622 177.584 0.255 0.000 1.176 376 A CA 1.773 53.968 52.037 0.262 0.000 0.631 376 A CB -0.457 18.639 19.000 0.160 0.000 0.814 376 A HN 0.639 nan 8.150 nan 0.000 0.446 377 D N 0.158 120.631 120.400 0.122 0.000 2.309 377 D HA -0.121 4.516 4.640 -0.006 0.000 0.212 377 D C 1.612 177.900 176.300 -0.019 0.000 0.968 377 D CA 0.847 54.882 54.000 0.058 0.000 0.882 377 D CB -0.114 40.702 40.800 0.026 0.000 0.918 377 D HN 0.533 nan 8.370 nan 0.000 0.503 378 L N -0.558 120.592 121.223 -0.123 0.000 2.275 378 L HA -0.087 4.250 4.340 -0.006 0.000 0.215 378 L C 1.280 177.822 176.870 -0.546 0.000 1.119 378 L CA 0.512 55.112 54.840 -0.399 0.000 0.790 378 L CB -0.333 41.337 42.059 -0.650 0.000 0.919 378 L HN -0.008 nan 8.230 nan 0.000 0.443 379 F N -0.286 119.672 119.950 0.012 0.000 2.639 379 F HA 0.192 4.716 4.527 -0.005 0.000 0.300 379 F C 0.989 176.781 175.800 -0.013 0.000 1.109 379 F CA -0.493 57.510 58.000 0.005 0.000 1.335 379 F CB -0.256 38.755 39.000 0.018 0.000 1.014 379 F HN -0.167 nan 8.300 nan 0.000 0.537 380 K N 0.610 121.054 120.400 0.074 0.000 2.258 380 K HA 0.452 4.769 4.320 -0.006 0.000 0.264 380 K C 0.982 177.588 176.600 0.009 0.000 1.007 380 K CA 0.438 56.749 56.287 0.041 0.000 0.941 380 K CB 0.354 32.866 32.500 0.020 0.000 0.966 380 K HN 0.313 nan 8.250 nan 0.000 0.480 381 G N 1.890 110.690 108.800 0.000 0.000 2.598 381 G HA2 -0.306 3.650 3.960 -0.006 0.000 0.244 381 G HA3 -0.306 3.650 3.960 -0.006 0.000 0.244 381 G C -0.555 174.334 174.900 -0.018 0.000 1.302 381 G CA -0.339 44.753 45.100 -0.014 0.000 0.903 381 G HN 0.791 nan 8.290 nan 0.000 0.575 382 N N 1.161 119.846 118.700 -0.026 0.000 2.524 382 N HA 0.483 5.219 4.740 -0.006 0.000 0.283 382 N C 0.109 175.593 175.510 -0.043 0.000 1.142 382 N CA 0.800 53.834 53.050 -0.025 0.000 0.984 382 N CB 0.811 39.286 38.487 -0.020 0.000 1.155 382 N HN 1.022 nan 8.380 nan 0.000 0.467 383 Q N 0.854 120.636 119.800 -0.030 0.000 2.687 383 Q HA 0.254 4.590 4.340 -0.006 0.000 0.295 383 Q C -1.917 174.088 176.000 0.008 0.000 0.920 383 Q CA -0.904 54.863 55.803 -0.060 0.000 0.766 383 Q CB 0.852 29.577 28.738 -0.022 0.000 1.467 383 Q HN 0.488 nan 8.270 nan 0.000 0.415 384 D N 0.055 120.497 120.400 0.071 0.000 2.312 384 D HA 0.135 4.771 4.640 -0.006 0.000 0.248 384 D C 0.972 177.326 176.300 0.090 0.000 1.086 384 D CA -0.116 53.942 54.000 0.096 0.000 0.948 384 D CB 1.000 41.922 40.800 0.204 0.000 1.162 384 D HN 0.635 nan 8.370 nan 0.000 0.446 385 N N 0.503 119.189 118.700 -0.024 0.000 2.223 385 N HA -0.216 4.521 4.740 -0.006 0.000 0.185 385 N C 1.423 176.935 175.510 0.004 0.000 1.016 385 N CA 2.050 55.100 53.050 -0.001 0.000 0.863 385 N CB -1.341 37.125 38.487 -0.035 0.000 0.983 385 N HN 0.531 nan 8.380 nan 0.000 0.429 386 T N -2.580 111.938 114.554 -0.060 0.000 2.881 386 T HA -0.134 4.213 4.350 -0.006 0.000 0.270 386 T C 1.537 176.132 174.700 -0.175 0.000 1.068 386 T CA 0.970 62.983 62.100 -0.146 0.000 1.131 386 T CB -0.666 68.049 68.868 -0.256 0.000 0.871 386 T HN 0.299 nan 8.240 nan 0.000 0.479 387 H N 0.734 119.784 119.070 -0.033 0.000 2.495 387 H HA 0.188 4.744 4.556 0.001 0.000 0.287 387 H C 2.206 177.571 175.328 0.062 0.000 1.033 387 H CA 1.160 57.200 56.048 -0.012 0.000 1.307 387 H CB -0.084 29.667 29.762 -0.018 0.000 1.401 387 H HN 0.436 nan 8.280 nan 0.000 0.555 388 I N 0.600 121.302 120.570 0.221 0.000 2.286 388 I HA -0.215 3.951 4.170 -0.006 0.000 0.248 388 I C 2.780 179.061 176.117 0.272 0.000 1.115 388 I CA 0.849 62.352 61.300 0.338 0.000 1.392 388 I CB -0.209 37.922 38.000 0.219 0.000 1.065 388 I HN 0.149 nan 8.210 nan 0.000 0.418 389 A N 0.628 123.521 122.820 0.121 0.000 1.873 389 A HA -0.196 4.120 4.320 -0.006 0.000 0.215 389 A C 2.230 179.847 177.584 0.055 0.000 1.186 389 A CA 1.484 53.562 52.037 0.068 0.000 0.616 389 A CB -0.552 18.436 19.000 -0.019 0.000 0.823 389 A HN 0.399 nan 8.150 nan 0.000 0.442 390 E N 0.075 120.273 120.200 -0.004 0.000 2.058 390 E HA -0.231 4.116 4.350 -0.006 0.000 0.194 390 E C 2.098 178.710 176.600 0.020 0.000 0.997 390 E CA 1.599 57.983 56.400 -0.027 0.000 0.801 390 E CB -0.202 29.446 29.700 -0.087 0.000 0.746 390 E HN 0.612 nan 8.360 nan 0.000 0.450 391 K N 0.389 120.817 120.400 0.046 0.000 2.002 391 K HA -0.097 4.219 4.320 -0.006 0.000 0.209 391 K C 2.252 178.917 176.600 0.108 0.000 1.048 391 K CA 1.386 57.658 56.287 -0.024 0.000 0.930 391 K CB -0.179 32.130 32.500 -0.319 0.000 0.714 391 K HN 0.102 nan 8.250 nan 0.000 0.438 392 M N 0.431 120.198 119.600 0.278 0.000 2.108 392 M HA -0.188 4.288 4.480 -0.006 0.000 0.261 392 M C 2.316 178.696 176.300 0.133 0.000 1.066 392 M CA 1.727 57.181 55.300 0.256 0.000 1.107 392 M CB -0.356 32.385 32.600 0.234 0.000 1.356 392 M HN 0.193 nan 8.290 nan 0.000 0.406 393 M N -0.352 119.306 119.600 0.096 0.000 2.229 393 M HA -0.135 4.342 4.480 -0.006 0.000 0.264 393 M C 2.275 178.601 176.300 0.043 0.000 1.063 393 M CA 1.702 57.039 55.300 0.061 0.000 1.114 393 M CB -0.533 32.092 32.600 0.042 0.000 1.387 393 M HN 0.371 nan 8.290 nan 0.000 0.420 394 S N 0.435 116.156 115.700 0.034 0.000 2.474 394 S HA -0.021 4.445 4.470 -0.006 0.000 0.235 394 S C 1.551 176.163 174.600 0.020 0.000 0.997 394 S CA 0.675 58.884 58.200 0.016 0.000 0.949 394 S CB -0.582 62.614 63.200 -0.006 0.000 0.766 394 S HN 0.533 nan 8.310 nan 0.000 0.517 395 L N 0.366 121.611 121.223 0.037 0.000 2.592 395 L HA 0.336 4.672 4.340 -0.006 0.000 0.227 395 L C 0.174 177.060 176.870 0.027 0.000 1.127 395 L CA -0.374 54.486 54.840 0.034 0.000 0.884 395 L CB -0.242 41.850 42.059 0.055 0.000 1.065 395 L HN 0.243 nan 8.230 nan 0.000 0.457 396 L N 1.719 122.960 121.223 0.030 0.000 2.461 396 L HA 0.180 4.517 4.340 -0.006 0.000 0.272 396 L C -1.574 175.308 176.870 0.020 0.000 1.197 396 L CA -1.470 53.386 54.840 0.026 0.000 0.836 396 L CB -0.199 41.881 42.059 0.036 0.000 1.105 396 L HN -0.125 nan 8.230 nan 0.000 0.477 397 P HA 0.217 nan 4.420 nan 0.000 0.272 397 P C -0.532 176.779 177.300 0.019 0.000 1.230 397 P CA -0.330 62.779 63.100 0.016 0.000 0.788 397 P CB 1.347 33.056 31.700 0.016 0.000 0.949 398 K N 0.000 120.410 120.400 0.016 0.000 2.780 398 K HA 0.000 4.316 4.320 -0.006 0.000 0.191 398 K CA 0.000 56.296 56.287 0.016 0.000 0.838 398 K CB 0.000 32.511 32.500 0.018 0.000 1.064 398 K HN 0.000 nan 8.250 nan 0.000 0.543