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 1r1n_1_D DATA FIRST_RESID 1 DATA SEQUENCE DITVYNGQHK EAAQAVADAF TRATGIKVKL NSAKGDQLAG QIKEEGSRSP DATA SEQUENCE ADVFYSEQIP ALATLSAANL LEPLPASTIN ETRGKGVPVA AKKDWVALSG DATA SEQUENCE RSRVVVYDTR KLSEKDLEKS VLNYATPKWK NRIGYVPTSG AFLEQIVAIV DATA SEQUENCE KLKGEAAALK WLKGLKEYGK PYAKNSVALQ AVENGEIDAA LINNYYWHAF DATA SEQUENCE AREKGVQNVH TRLNFVRHRD PGALVTYSGA AVLKSSQNKD EAKKFVAFLA DATA SEQUENCE GKEGQRALTA VRAEYPLNPH VVSTFNLEPI AKLEAPQVSA TTVSEKEHAT DATA SEQUENCE RLLEQAGMK 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.313 176.300 0.021 0.000 2.045 1 D CA 0.000 54.005 54.000 0.008 0.000 0.868 1 D CB 0.000 40.796 40.800 -0.006 0.000 0.688 2 I N -1.958 118.623 120.570 0.019 0.000 2.607 2 I HA 0.756 4.924 4.170 -0.003 0.000 0.305 2 I C -0.362 175.743 176.117 -0.020 0.000 0.995 2 I CA -0.457 60.840 61.300 -0.005 0.000 1.148 2 I CB 2.200 40.170 38.000 -0.049 0.000 1.323 2 I HN 0.046 nan 8.210 nan 0.000 0.461 3 T N 4.505 119.071 114.554 0.021 0.000 2.772 3 T HA 0.498 4.846 4.350 -0.003 0.000 0.288 3 T C -0.237 174.535 174.700 0.121 0.000 0.994 3 T CA -0.384 61.757 62.100 0.068 0.000 0.951 3 T CB 1.297 70.233 68.868 0.112 0.000 0.933 3 T HN 0.411 nan 8.240 nan 0.000 0.447 4 V N 3.981 123.964 119.914 0.116 0.000 2.435 4 V HA 0.315 4.432 4.120 -0.003 0.000 0.290 4 V C -0.703 175.607 176.094 0.361 0.000 1.030 4 V CA -0.987 61.437 62.300 0.206 0.000 0.881 4 V CB 1.006 32.882 31.823 0.088 0.000 0.983 4 V HN 0.740 nan 8.190 nan 0.000 0.445 5 Y N 3.527 123.962 120.300 0.226 0.000 2.632 5 Y HA 0.255 4.803 4.550 -0.003 0.000 0.336 5 Y C 0.810 176.924 175.900 0.355 0.000 1.237 5 Y CA -0.786 57.485 58.100 0.285 0.000 1.595 5 Y CB -0.187 38.471 38.460 0.330 0.000 1.508 5 Y HN 0.721 nan 8.280 nan 0.000 0.480 6 N N 0.860 119.745 118.700 0.308 0.000 2.475 6 N HA 0.199 4.936 4.740 -0.003 0.000 0.267 6 N C 1.008 176.624 175.510 0.176 0.000 1.169 6 N CA 0.630 53.837 53.050 0.262 0.000 0.947 6 N CB 0.991 39.617 38.487 0.232 0.000 1.061 6 N HN 0.687 nan 8.380 nan 0.000 0.466 7 G N 2.206 111.049 108.800 0.072 0.000 2.759 7 G HA2 0.012 3.970 3.960 -0.003 0.000 0.208 7 G HA3 0.012 3.970 3.960 -0.003 0.000 0.208 7 G C 0.465 175.327 174.900 -0.063 0.000 1.076 7 G CA 0.013 45.134 45.100 0.034 0.000 0.789 7 G HN 0.552 nan 8.290 nan 0.000 0.546 8 Q N -0.258 119.447 119.800 -0.159 0.000 2.677 8 Q HA 0.115 4.453 4.340 -0.003 0.000 0.187 8 Q C -0.035 175.943 176.000 -0.037 0.000 1.146 8 Q CA -0.587 55.103 55.803 -0.187 0.000 1.224 8 Q CB 0.190 28.659 28.738 -0.448 0.000 1.268 8 Q HN 0.305 nan 8.270 nan 0.000 0.674 9 H N 0.954 119.972 119.070 -0.087 0.000 2.897 9 H HA -0.035 4.519 4.556 -0.004 0.000 0.347 9 H C 0.520 175.871 175.328 0.038 0.000 1.068 9 H CA 1.048 57.081 56.048 -0.024 0.000 1.426 9 H CB 0.809 30.541 29.762 -0.051 0.000 1.410 9 H HN 0.487 nan 8.280 nan 0.000 0.597 10 K N 3.016 123.402 120.400 -0.023 0.000 2.280 10 K HA -0.122 4.196 4.320 -0.003 0.000 0.202 10 K C 1.710 178.453 176.600 0.237 0.000 1.047 10 K CA 1.070 57.417 56.287 0.100 0.000 0.942 10 K CB 0.312 32.814 32.500 0.003 0.000 0.739 10 K HN 0.677 nan 8.250 nan 0.000 0.457 11 E N 0.065 120.543 120.200 0.464 0.000 2.014 11 E HA -0.105 4.243 4.350 -0.003 0.000 0.190 11 E C 2.007 178.727 176.600 0.200 0.000 0.980 11 E CA 0.744 57.305 56.400 0.268 0.000 0.807 11 E CB -0.108 29.686 29.700 0.157 0.000 0.770 11 E HN 0.252 nan 8.360 nan 0.000 0.451 12 A N 1.640 124.568 122.820 0.181 0.000 2.042 12 A HA -0.257 4.061 4.320 -0.003 0.000 0.222 12 A C 2.215 179.960 177.584 0.269 0.000 1.167 12 A CA 1.946 54.087 52.037 0.174 0.000 0.649 12 A CB -0.677 18.401 19.000 0.131 0.000 0.809 12 A HN 0.325 nan 8.150 nan 0.000 0.457 13 A N -0.885 122.109 122.820 0.290 0.000 1.819 13 A HA -0.141 4.177 4.320 -0.003 0.000 0.215 13 A C 2.106 179.805 177.584 0.191 0.000 1.226 13 A CA 1.938 54.148 52.037 0.288 0.000 0.608 13 A CB -0.805 18.343 19.000 0.246 0.000 0.877 13 A HN 0.504 nan 8.150 nan 0.000 0.452 14 Q N -0.103 119.793 119.800 0.159 0.000 2.234 14 Q HA -0.066 4.272 4.340 -0.003 0.000 0.206 14 Q C 1.844 177.929 176.000 0.142 0.000 0.980 14 Q CA 1.997 57.878 55.803 0.129 0.000 0.869 14 Q CB -0.621 28.179 28.738 0.104 0.000 0.912 14 Q HN 0.589 nan 8.270 nan 0.000 0.436 15 A N -0.576 122.335 122.820 0.152 0.000 1.841 15 A HA -0.165 4.153 4.320 -0.003 0.000 0.216 15 A C 2.131 179.830 177.584 0.191 0.000 1.199 15 A CA 2.008 54.133 52.037 0.148 0.000 0.621 15 A CB -0.989 18.091 19.000 0.133 0.000 0.835 15 A HN 0.279 nan 8.150 nan 0.000 0.445 16 V N -0.112 119.930 119.914 0.213 0.000 2.970 16 V HA -0.088 4.029 4.120 -0.003 0.000 0.260 16 V C 2.785 179.174 176.094 0.491 0.000 1.100 16 V CA 1.389 63.877 62.300 0.313 0.000 1.122 16 V CB -1.438 30.465 31.823 0.133 0.000 0.721 16 V HN 0.630 nan 8.190 nan 0.000 0.483 17 A N 0.700 123.712 122.820 0.320 0.000 1.841 17 A HA -0.206 4.112 4.320 -0.003 0.000 0.214 17 A C 2.043 179.779 177.584 0.254 0.000 1.195 17 A CA 1.880 54.087 52.037 0.283 0.000 0.611 17 A CB -0.604 18.485 19.000 0.147 0.000 0.835 17 A HN 0.507 nan 8.150 nan 0.000 0.443 18 D N 0.325 120.828 120.400 0.171 0.000 2.178 18 D HA -0.037 4.601 4.640 -0.003 0.000 0.201 18 D C 1.860 178.221 176.300 0.103 0.000 0.980 18 D CA 1.329 55.389 54.000 0.101 0.000 0.842 18 D CB -0.369 40.479 40.800 0.080 0.000 0.948 18 D HN 0.438 nan 8.370 nan 0.000 0.472 19 A N -0.527 122.418 122.820 0.208 0.000 2.239 19 A HA -0.035 4.283 4.320 -0.003 0.000 0.209 19 A C 1.450 179.087 177.584 0.088 0.000 1.171 19 A CA 0.377 52.567 52.037 0.254 0.000 0.768 19 A CB -0.512 18.754 19.000 0.444 0.000 0.790 19 A HN 0.247 nan 8.150 nan 0.000 0.478 20 F N -1.944 117.877 119.950 -0.215 0.000 2.784 20 F HA 0.149 4.674 4.527 -0.003 0.000 0.316 20 F C 1.929 177.550 175.800 -0.297 0.000 1.026 20 F CA 1.284 58.933 58.000 -0.585 0.000 1.188 20 F CB 0.031 38.811 39.000 -0.367 0.000 0.999 20 F HN 0.064 nan 8.300 nan 0.000 0.605 21 T N 1.812 116.211 114.554 -0.258 0.000 2.809 21 T HA -0.041 4.307 4.350 -0.003 0.000 0.260 21 T C 1.880 176.430 174.700 -0.249 0.000 1.039 21 T CA 1.703 63.630 62.100 -0.288 0.000 1.141 21 T CB -0.088 68.718 68.868 -0.103 0.000 0.869 21 T HN 0.268 nan 8.240 nan 0.000 0.437 22 R N 1.573 121.977 120.500 -0.159 0.000 2.100 22 R HA 0.353 4.691 4.340 -0.003 0.000 0.220 22 R C 2.636 178.850 176.300 -0.143 0.000 1.091 22 R CA 0.924 56.952 56.100 -0.121 0.000 0.986 22 R CB -0.462 29.802 30.300 -0.061 0.000 0.888 22 R HN 0.252 nan 8.270 nan 0.000 0.444 23 A N 1.274 123.996 122.820 -0.163 0.000 2.121 23 A HA -0.111 4.207 4.320 -0.003 0.000 0.218 23 A C 2.006 179.460 177.584 -0.215 0.000 1.154 23 A CA 1.722 53.668 52.037 -0.152 0.000 0.679 23 A CB -0.384 18.544 19.000 -0.120 0.000 0.795 23 A HN 0.554 nan 8.150 nan 0.000 0.458 24 T N -7.331 107.018 114.554 -0.342 0.000 3.048 24 T HA 0.431 4.779 4.350 -0.003 0.000 0.254 24 T C 1.323 175.834 174.700 -0.314 0.000 0.942 24 T CA 1.125 63.008 62.100 -0.363 0.000 0.931 24 T CB 0.256 68.758 68.868 -0.609 0.000 1.220 24 T HN 1.706 nan 8.240 nan 0.000 0.503 25 G N 1.678 110.278 108.800 -0.334 0.000 2.144 25 G HA2 -0.115 3.843 3.960 -0.003 0.000 0.218 25 G HA3 -0.115 3.843 3.960 -0.003 0.000 0.218 25 G C -0.108 174.633 174.900 -0.264 0.000 0.988 25 G CA -0.028 44.930 45.100 -0.237 0.000 0.659 25 G HN 0.684 nan 8.290 nan 0.000 0.522 26 I N 1.347 121.654 120.570 -0.438 0.000 2.321 26 I HA 0.314 4.482 4.170 -0.003 0.000 0.291 26 I C 0.780 176.739 176.117 -0.263 0.000 0.998 26 I CA -0.748 60.329 61.300 -0.372 0.000 1.227 26 I CB 1.237 38.922 38.000 -0.524 0.000 1.368 26 I HN -0.046 nan 8.210 nan 0.000 0.466 27 K N 4.565 124.896 120.400 -0.115 0.000 2.219 27 K HA 0.498 4.816 4.320 -0.003 0.000 0.258 27 K C -0.811 175.784 176.600 -0.008 0.000 1.008 27 K CA -0.415 55.839 56.287 -0.055 0.000 0.928 27 K CB 1.275 33.753 32.500 -0.038 0.000 0.983 27 K HN 0.298 nan 8.250 nan 0.000 0.484 28 V N 2.300 122.211 119.914 -0.005 0.000 2.488 28 V HA 0.152 4.270 4.120 -0.003 0.000 0.293 28 V C -0.632 175.453 176.094 -0.015 0.000 1.027 28 V CA -0.857 61.425 62.300 -0.031 0.000 0.862 28 V CB 1.460 33.248 31.823 -0.059 0.000 1.008 28 V HN 0.641 nan 8.190 nan 0.000 0.428 29 K N 5.720 126.116 120.400 -0.008 0.000 2.263 29 K HA 0.548 4.866 4.320 -0.003 0.000 0.282 29 K C -0.704 175.910 176.600 0.024 0.000 1.089 29 K CA -0.461 55.833 56.287 0.012 0.000 0.907 29 K CB 0.590 33.102 32.500 0.021 0.000 1.148 29 K HN 0.616 nan 8.250 nan 0.000 0.470 30 L N 3.810 125.048 121.223 0.025 0.000 2.371 30 L HA 0.219 4.557 4.340 -0.003 0.000 0.272 30 L C 0.258 177.135 176.870 0.011 0.000 1.124 30 L CA -0.256 54.607 54.840 0.038 0.000 0.816 30 L CB 0.887 42.977 42.059 0.051 0.000 1.129 30 L HN 0.738 nan 8.230 nan 0.000 0.448 31 N N 1.126 119.823 118.700 -0.006 0.000 2.576 31 N HA 0.243 4.980 4.740 -0.003 0.000 0.269 31 N C -1.362 174.102 175.510 -0.077 0.000 1.058 31 N CA -0.304 52.678 53.050 -0.114 0.000 0.860 31 N CB 1.053 39.335 38.487 -0.342 0.000 1.249 31 N HN 0.523 nan 8.380 nan 0.000 0.525 32 S N 1.641 117.318 115.700 -0.040 0.000 2.508 32 S HA 0.877 5.345 4.470 -0.003 0.000 0.284 32 S C -0.398 174.188 174.600 -0.022 0.000 1.192 32 S CA -0.534 57.663 58.200 -0.005 0.000 1.070 32 S CB 1.701 64.906 63.200 0.008 0.000 1.004 32 S HN 0.746 nan 8.310 nan 0.000 0.493 33 A N 2.297 125.120 122.820 0.006 0.000 2.511 33 A HA 0.629 4.947 4.320 -0.003 0.000 0.293 33 A C -1.040 176.568 177.584 0.041 0.000 1.098 33 A CA -0.943 51.099 52.037 0.008 0.000 0.643 33 A CB 0.712 19.707 19.000 -0.009 0.000 1.302 33 A HN 0.660 nan 8.150 nan 0.000 0.446 34 K N 0.005 120.429 120.400 0.040 0.000 2.414 34 K HA 0.310 4.628 4.320 -0.003 0.000 0.272 34 K C 1.441 178.100 176.600 0.099 0.000 0.993 34 K CA 0.737 57.055 56.287 0.052 0.000 0.964 34 K CB 0.611 33.136 32.500 0.042 0.000 0.925 34 K HN 0.904 nan 8.250 nan 0.000 0.487 35 G N 3.366 112.229 108.800 0.105 0.000 2.469 35 G HA2 -0.289 3.669 3.960 -0.003 0.000 0.219 35 G HA3 -0.289 3.669 3.960 -0.003 0.000 0.219 35 G C 0.861 175.879 174.900 0.196 0.000 1.150 35 G CA 1.055 46.268 45.100 0.190 0.000 0.763 35 G HN 0.807 nan 8.290 nan 0.000 0.561 36 D N 0.700 121.162 120.400 0.104 0.000 2.077 36 D HA -0.107 4.531 4.640 -0.003 0.000 0.196 36 D C 2.464 178.790 176.300 0.044 0.000 0.986 36 D CA 1.296 55.334 54.000 0.064 0.000 0.829 36 D CB -0.443 40.383 40.800 0.043 0.000 0.983 36 D HN 0.639 nan 8.370 nan 0.000 0.453 37 Q N 0.436 120.264 119.800 0.046 0.000 2.319 37 Q HA 0.103 4.441 4.340 -0.003 0.000 0.217 37 Q C 1.143 177.168 176.000 0.042 0.000 0.924 37 Q CA 0.279 56.102 55.803 0.033 0.000 0.964 37 Q CB 0.013 28.767 28.738 0.026 0.000 1.025 37 Q HN 0.325 nan 8.270 nan 0.000 0.465 38 L N -1.408 119.845 121.223 0.051 0.000 2.746 38 L HA 0.296 4.634 4.340 -0.003 0.000 0.230 38 L C 2.030 178.851 176.870 -0.082 0.000 1.034 38 L CA 0.652 55.544 54.840 0.087 0.000 0.922 38 L CB -0.086 42.112 42.059 0.232 0.000 1.496 38 L HN 0.310 nan 8.230 nan 0.000 0.498 39 A N 0.251 122.928 122.820 -0.238 0.000 2.014 39 A HA 0.024 4.342 4.320 -0.003 0.000 0.218 39 A C 2.113 179.594 177.584 -0.173 0.000 1.163 39 A CA 1.626 53.433 52.037 -0.383 0.000 0.652 39 A CB -0.758 18.067 19.000 -0.290 0.000 0.808 39 A HN 0.396 nan 8.150 nan 0.000 0.449 40 G N -1.216 107.536 108.800 -0.079 0.000 2.453 40 G HA2 -0.125 3.833 3.960 -0.003 0.000 0.215 40 G HA3 -0.125 3.833 3.960 -0.003 0.000 0.215 40 G C 1.521 176.410 174.900 -0.019 0.000 1.147 40 G CA 0.812 45.888 45.100 -0.040 0.000 0.802 40 G HN 0.566 nan 8.290 nan 0.000 0.535 41 Q N -0.234 119.571 119.800 0.008 0.000 2.297 41 Q HA 0.115 4.453 4.340 -0.003 0.000 0.204 41 Q C 2.231 178.261 176.000 0.049 0.000 0.962 41 Q CA 0.443 56.281 55.803 0.058 0.000 0.879 41 Q CB -0.101 28.710 28.738 0.122 0.000 0.947 41 Q HN 0.531 nan 8.270 nan 0.000 0.462 42 I N 0.169 120.721 120.570 -0.031 0.000 2.761 42 I HA -0.186 3.982 4.170 -0.003 0.000 0.261 42 I C 1.892 177.952 176.117 -0.096 0.000 1.198 42 I CA 0.778 62.000 61.300 -0.131 0.000 1.482 42 I CB 0.083 37.914 38.000 -0.282 0.000 1.100 42 I HN 0.092 nan 8.210 nan 0.000 0.445 43 K N 0.651 121.011 120.400 -0.068 0.000 2.186 43 K HA -0.020 4.298 4.320 -0.003 0.000 0.202 43 K C 1.028 177.612 176.600 -0.026 0.000 1.052 43 K CA 0.733 56.992 56.287 -0.047 0.000 0.965 43 K CB 0.115 32.591 32.500 -0.040 0.000 0.746 43 K HN 0.277 nan 8.250 nan 0.000 0.457 44 E N 0.563 120.755 120.200 -0.014 0.000 2.368 44 E HA -0.009 4.339 4.350 -0.003 0.000 0.188 44 E C 0.258 176.861 176.600 0.004 0.000 1.061 44 E CA 0.201 56.600 56.400 -0.002 0.000 0.933 44 E CB 0.396 30.100 29.700 0.006 0.000 1.091 44 E HN 0.301 nan 8.360 nan 0.000 0.458 45 E N -1.240 118.957 120.200 -0.006 0.000 2.783 45 E HA 0.090 4.438 4.350 -0.003 0.000 0.205 45 E C 1.431 178.018 176.600 -0.022 0.000 0.955 45 E CA 0.271 56.669 56.400 -0.003 0.000 1.594 45 E CB 0.365 30.072 29.700 0.010 0.000 1.686 45 E HN 0.208 nan 8.360 nan 0.000 0.902 46 G N 2.099 110.874 108.800 -0.042 0.000 2.868 46 G HA2 -0.486 3.472 3.960 -0.003 0.000 0.368 46 G HA3 -0.486 3.472 3.960 -0.003 0.000 0.368 46 G C 1.410 176.285 174.900 -0.042 0.000 1.209 46 G CA 1.691 46.764 45.100 -0.045 0.000 1.065 46 G HN 0.320 nan 8.290 nan 0.000 0.679 47 S N 0.247 115.932 115.700 -0.025 0.000 2.355 47 S HA -0.024 4.444 4.470 -0.003 0.000 0.222 47 S C 1.858 176.449 174.600 -0.016 0.000 1.031 47 S CA 1.605 59.794 58.200 -0.018 0.000 0.993 47 S CB -0.128 63.066 63.200 -0.009 0.000 0.859 47 S HN 0.529 nan 8.310 nan 0.000 0.453 48 R N 2.314 122.808 120.500 -0.010 0.000 3.732 48 R HA 0.278 4.616 4.340 -0.003 0.000 0.258 48 R C -0.410 175.890 176.300 0.000 0.000 1.661 48 R CA -0.202 55.898 56.100 -0.001 0.000 1.424 48 R CB -0.929 29.376 30.300 0.008 0.000 1.308 48 R HN 0.118 nan 8.270 nan 0.000 0.634 49 S N 1.229 116.913 115.700 -0.028 0.000 2.420 49 S HA 0.319 4.787 4.470 -0.003 0.000 0.313 49 S C -1.578 172.989 174.600 -0.056 0.000 1.079 49 S CA -1.627 56.536 58.200 -0.062 0.000 1.104 49 S CB 1.030 64.134 63.200 -0.160 0.000 0.969 49 S HN 0.305 nan 8.310 nan 0.000 0.471 50 P HA -0.013 nan 4.420 nan 0.000 0.229 50 P C 0.233 177.561 177.300 0.047 0.000 1.150 50 P CA 0.306 63.447 63.100 0.068 0.000 0.765 50 P CB -0.160 31.628 31.700 0.147 0.000 0.783 51 A N 0.602 123.345 122.820 -0.127 0.000 2.454 51 A HA 0.113 4.431 4.320 -0.003 0.000 0.260 51 A C 0.526 178.059 177.584 -0.086 0.000 1.106 51 A CA 0.039 51.940 52.037 -0.226 0.000 0.780 51 A CB -0.116 18.352 19.000 -0.887 0.000 1.044 51 A HN -0.046 nan 8.150 nan 0.000 0.498 52 D N 0.591 121.000 120.400 0.014 0.000 2.463 52 D HA 0.237 4.875 4.640 -0.003 0.000 0.237 52 D C -0.092 176.258 176.300 0.084 0.000 1.013 52 D CA 0.768 54.792 54.000 0.040 0.000 0.910 52 D CB 0.490 41.319 40.800 0.049 0.000 1.080 52 D HN 0.329 nan 8.370 nan 0.000 0.498 53 V N 0.526 120.520 119.914 0.133 0.000 2.876 53 V HA 0.422 4.540 4.120 -0.003 0.000 0.312 53 V C -1.569 174.719 176.094 0.323 0.000 1.085 53 V CA -1.076 61.357 62.300 0.221 0.000 0.945 53 V CB 2.696 34.691 31.823 0.288 0.000 1.017 53 V HN -0.059 nan 8.190 nan 0.000 0.428 54 F N 4.217 124.266 119.950 0.164 0.000 2.434 54 F HA 0.599 5.124 4.527 -0.003 0.000 0.355 54 F C -1.218 174.737 175.800 0.258 0.000 1.115 54 F CA -1.352 56.764 58.000 0.194 0.000 1.010 54 F CB 1.007 40.072 39.000 0.108 0.000 1.234 54 F HN 0.524 nan 8.300 nan 0.000 0.439 55 Y N 5.558 125.712 120.300 -0.244 0.000 2.367 55 Y HA 0.559 5.107 4.550 -0.003 0.000 0.342 55 Y C -0.411 175.095 175.900 -0.655 0.000 0.979 55 Y CA -0.966 56.946 58.100 -0.314 0.000 1.161 55 Y CB 0.836 39.273 38.460 -0.038 0.000 1.155 55 Y HN 0.619 nan 8.280 nan 0.000 0.503 56 S N 4.030 119.236 115.700 -0.824 0.000 2.542 56 S HA 0.300 4.768 4.470 -0.003 0.000 0.293 56 S C 0.106 174.405 174.600 -0.502 0.000 1.089 56 S CA -0.882 56.865 58.200 -0.754 0.000 0.961 56 S CB 1.701 64.357 63.200 -0.906 0.000 1.062 56 S HN 0.681 nan 8.310 nan 0.000 0.483 57 E N 1.260 121.260 120.200 -0.335 0.000 2.463 57 E HA 0.020 4.368 4.350 -0.003 0.000 0.191 57 E C 0.033 176.533 176.600 -0.167 0.000 1.083 57 E CA 0.025 56.277 56.400 -0.248 0.000 0.872 57 E CB -0.446 29.154 29.700 -0.165 0.000 0.966 57 E HN 0.851 nan 8.360 nan 0.000 0.491 58 Q N -1.195 118.501 119.800 -0.174 0.000 2.527 58 Q HA 0.344 4.682 4.340 -0.003 0.000 0.280 58 Q C -0.028 175.862 176.000 -0.183 0.000 0.977 58 Q CA -0.667 55.063 55.803 -0.122 0.000 0.837 58 Q CB 0.357 29.060 28.738 -0.059 0.000 1.454 58 Q HN -0.038 nan 8.270 nan 0.000 0.387 59 I N 0.247 120.693 120.570 -0.207 0.000 2.406 59 I HA -0.025 4.143 4.170 -0.003 0.000 0.249 59 I C -0.949 174.988 176.117 -0.301 0.000 1.122 59 I CA -0.062 61.001 61.300 -0.395 0.000 1.431 59 I CB -0.994 36.768 38.000 -0.396 0.000 1.087 59 I HN 0.543 nan 8.210 nan 0.000 0.424 60 P HA -0.258 nan 4.420 nan 0.000 0.216 60 P C 1.446 178.716 177.300 -0.051 0.000 1.157 60 P CA 2.120 65.174 63.100 -0.076 0.000 0.880 60 P CB 0.001 31.684 31.700 -0.029 0.000 0.791 61 A N -1.555 121.262 122.820 -0.006 0.000 2.066 61 A HA -0.070 4.248 4.320 -0.003 0.000 0.218 61 A C 2.168 179.806 177.584 0.091 0.000 1.157 61 A CA 0.896 52.974 52.037 0.069 0.000 0.670 61 A CB -1.421 17.695 19.000 0.193 0.000 0.804 61 A HN 0.124 nan 8.150 nan 0.000 0.453 62 L N -0.997 120.222 121.223 -0.006 0.000 2.093 62 L HA -0.151 4.187 4.340 -0.003 0.000 0.208 62 L C 2.907 179.695 176.870 -0.137 0.000 1.085 62 L CA 1.069 55.844 54.840 -0.109 0.000 0.755 62 L CB -0.258 41.426 42.059 -0.625 0.000 0.904 62 L HN 0.444 nan 8.230 nan 0.000 0.435 63 A N -1.348 121.380 122.820 -0.153 0.000 2.072 63 A HA -0.095 4.223 4.320 -0.003 0.000 0.216 63 A C 2.218 179.815 177.584 0.022 0.000 1.156 63 A CA 1.420 53.453 52.037 -0.008 0.000 0.701 63 A CB -0.503 18.495 19.000 -0.003 0.000 0.816 63 A HN 0.319 nan 8.150 nan 0.000 0.458 64 T N 0.563 115.115 114.554 -0.004 0.000 2.746 64 T HA -0.090 4.258 4.350 -0.003 0.000 0.267 64 T C 1.704 176.400 174.700 -0.007 0.000 1.039 64 T CA 1.581 63.677 62.100 -0.005 0.000 1.142 64 T CB -0.285 68.571 68.868 -0.020 0.000 0.866 64 T HN 0.403 nan 8.240 nan 0.000 0.444 65 L N 0.156 121.373 121.223 -0.010 0.000 2.209 65 L HA 0.074 4.412 4.340 -0.003 0.000 0.207 65 L C 2.813 179.707 176.870 0.040 0.000 1.094 65 L CA 0.533 55.367 54.840 -0.011 0.000 0.790 65 L CB -0.476 41.556 42.059 -0.045 0.000 0.932 65 L HN 0.227 nan 8.230 nan 0.000 0.447 66 S N 0.557 116.310 115.700 0.090 0.000 2.348 66 S HA -0.088 4.380 4.470 -0.003 0.000 0.221 66 S C 1.621 176.274 174.600 0.088 0.000 1.033 66 S CA 1.080 59.361 58.200 0.134 0.000 1.010 66 S CB -0.156 63.196 63.200 0.252 0.000 0.891 66 S HN 0.366 nan 8.310 nan 0.000 0.442 67 A N -0.082 122.783 122.820 0.076 0.000 2.711 67 A HA 0.624 4.942 4.320 -0.003 0.000 0.242 67 A C 0.732 178.335 177.584 0.031 0.000 1.607 67 A CA 0.650 52.718 52.037 0.052 0.000 1.370 67 A CB -1.112 17.916 19.000 0.047 0.000 0.934 67 A HN 0.897 nan 8.150 nan 0.000 0.628 68 A N -0.224 122.614 122.820 0.029 0.000 2.374 68 A HA 0.247 4.565 4.320 -0.003 0.000 0.212 68 A C 0.410 178.003 177.584 0.015 0.000 1.747 68 A CA 0.052 52.097 52.037 0.014 0.000 1.235 68 A CB -1.189 17.812 19.000 0.002 0.000 0.997 68 A HN 0.596 nan 8.150 nan 0.000 0.456 69 N N 0.121 118.837 118.700 0.027 0.000 2.701 69 N HA -0.188 4.550 4.740 -0.003 0.000 0.257 69 N C 0.418 175.939 175.510 0.019 0.000 0.969 69 N CA 0.799 53.865 53.050 0.027 0.000 0.786 69 N CB -0.794 37.705 38.487 0.019 0.000 0.917 69 N HN 0.615 nan 8.380 nan 0.000 0.541 70 L N -0.461 120.773 121.223 0.018 0.000 2.693 70 L HA 0.272 4.610 4.340 -0.003 0.000 0.235 70 L C 0.456 177.335 176.870 0.015 0.000 1.127 70 L CA 0.150 54.992 54.840 0.002 0.000 0.914 70 L CB 0.189 42.233 42.059 -0.025 0.000 1.193 70 L HN 0.192 nan 8.230 nan 0.000 0.502 71 L N -0.371 120.880 121.223 0.046 0.000 2.352 71 L HA 0.441 4.779 4.340 -0.003 0.000 0.269 71 L C -0.134 176.771 176.870 0.059 0.000 1.034 71 L CA -0.658 54.226 54.840 0.073 0.000 0.806 71 L CB 1.576 43.715 42.059 0.133 0.000 1.244 71 L HN -0.117 nan 8.230 nan 0.000 0.447 72 E N 3.055 123.292 120.200 0.061 0.000 2.231 72 E HA 0.361 4.709 4.350 -0.003 0.000 0.277 72 E C -2.462 174.162 176.600 0.041 0.000 0.999 72 E CA -1.989 54.438 56.400 0.045 0.000 0.827 72 E CB 1.300 31.026 29.700 0.044 0.000 1.101 72 E HN 0.180 nan 8.360 nan 0.000 0.393 73 P HA 0.127 nan 4.420 nan 0.000 0.275 73 P C -0.831 176.470 177.300 0.001 0.000 1.228 73 P CA -0.037 63.064 63.100 0.001 0.000 0.786 73 P CB 0.718 32.413 31.700 -0.008 0.000 0.927 74 L N 3.751 124.963 121.223 -0.020 0.000 2.346 74 L HA 0.467 4.805 4.340 -0.003 0.000 0.274 74 L C -1.868 174.983 176.870 -0.032 0.000 1.007 74 L CA -2.408 52.422 54.840 -0.018 0.000 0.818 74 L CB 1.875 43.922 42.059 -0.021 0.000 1.284 74 L HN 0.280 nan 8.230 nan 0.000 0.424 75 P HA 0.046 nan 4.420 nan 0.000 0.268 75 P C 0.321 177.599 177.300 -0.036 0.000 1.205 75 P CA -0.258 62.828 63.100 -0.023 0.000 0.771 75 P CB 1.321 33.015 31.700 -0.009 0.000 0.858 76 A N 3.442 126.238 122.820 -0.040 0.000 1.997 76 A HA -0.239 4.078 4.320 -0.003 0.000 0.221 76 A C 2.291 179.850 177.584 -0.042 0.000 1.172 76 A CA 2.420 54.428 52.037 -0.047 0.000 0.645 76 A CB -1.619 17.356 19.000 -0.042 0.000 0.813 76 A HN 0.708 nan 8.150 nan 0.000 0.454 77 S N -1.178 114.504 115.700 -0.031 0.000 2.400 77 S HA -0.179 4.289 4.470 -0.003 0.000 0.232 77 S C 1.795 176.375 174.600 -0.034 0.000 1.025 77 S CA 2.064 60.247 58.200 -0.029 0.000 0.993 77 S CB -1.082 62.107 63.200 -0.018 0.000 0.808 77 S HN 0.519 nan 8.310 nan 0.000 0.478 78 T N 2.536 117.069 114.554 -0.034 0.000 2.770 78 T HA 0.229 4.577 4.350 -0.003 0.000 0.258 78 T C 1.776 176.446 174.700 -0.050 0.000 1.039 78 T CA 1.345 63.421 62.100 -0.039 0.000 1.143 78 T CB -0.387 68.462 68.868 -0.033 0.000 0.866 78 T HN 0.414 nan 8.240 nan 0.000 0.428 79 I N 1.642 122.175 120.570 -0.062 0.000 2.315 79 I HA -0.151 4.017 4.170 -0.003 0.000 0.248 79 I C 2.427 178.508 176.117 -0.060 0.000 1.117 79 I CA 0.789 62.043 61.300 -0.077 0.000 1.404 79 I CB -0.473 37.458 38.000 -0.116 0.000 1.071 79 I HN 0.192 nan 8.210 nan 0.000 0.419 80 N N 0.969 119.638 118.700 -0.052 0.000 2.192 80 N HA -0.195 4.543 4.740 -0.003 0.000 0.188 80 N C 1.693 177.183 175.510 -0.034 0.000 1.013 80 N CA 1.232 54.258 53.050 -0.040 0.000 0.863 80 N CB -0.171 38.294 38.487 -0.037 0.000 0.990 80 N HN 0.402 nan 8.380 nan 0.000 0.430 81 E N -0.045 120.129 120.200 -0.042 0.000 2.033 81 E HA -0.135 4.213 4.350 -0.003 0.000 0.199 81 E C 1.627 178.218 176.600 -0.015 0.000 1.011 81 E CA 1.607 57.980 56.400 -0.045 0.000 0.815 81 E CB -0.837 28.829 29.700 -0.056 0.000 0.755 81 E HN 0.549 nan 8.360 nan 0.000 0.451 82 T N -0.262 114.285 114.554 -0.013 0.000 3.235 82 T HA 0.145 4.493 4.350 -0.003 0.000 0.251 82 T C 0.768 175.473 174.700 0.009 0.000 1.060 82 T CA -0.461 61.645 62.100 0.011 0.000 0.949 82 T CB 0.095 68.972 68.868 0.016 0.000 1.020 82 T HN -0.189 nan 8.240 nan 0.000 0.564 83 R N 2.034 122.532 120.500 -0.002 0.000 2.504 83 R HA 0.420 4.758 4.340 -0.003 0.000 0.291 83 R C 0.521 176.827 176.300 0.010 0.000 0.974 83 R CA 0.355 56.450 56.100 -0.008 0.000 1.077 83 R CB -0.129 30.166 30.300 -0.009 0.000 0.926 83 R HN 0.623 nan 8.270 nan 0.000 0.407 84 G N 1.895 110.696 108.800 0.002 0.000 2.728 84 G HA2 0.136 4.093 3.960 -0.003 0.000 0.294 84 G HA3 0.136 4.093 3.960 -0.003 0.000 0.294 84 G C -0.014 174.888 174.900 0.005 0.000 1.398 84 G CA -0.613 44.498 45.100 0.017 0.000 1.183 84 G HN 0.344 nan 8.290 nan 0.000 0.578 85 K N 1.043 121.447 120.400 0.008 0.000 2.640 85 K HA 0.091 4.409 4.320 -0.003 0.000 0.193 85 K C 1.605 178.211 176.600 0.009 0.000 1.036 85 K CA 1.528 57.816 56.287 0.002 0.000 0.962 85 K CB -0.225 32.277 32.500 0.003 0.000 0.791 85 K HN 0.609 nan 8.250 nan 0.000 0.491 86 G N -1.587 107.227 108.800 0.024 0.000 2.797 86 G HA2 0.104 4.062 3.960 -0.003 0.000 0.209 86 G HA3 0.104 4.062 3.960 -0.003 0.000 0.209 86 G C -0.576 174.320 174.900 -0.007 0.000 1.080 86 G CA -0.247 44.883 45.100 0.050 0.000 0.897 86 G HN 0.074 nan 8.290 nan 0.000 0.641 87 V N 2.854 122.744 119.914 -0.039 0.000 2.529 87 V HA 0.207 4.325 4.120 -0.003 0.000 0.292 87 V C -1.942 174.016 176.094 -0.227 0.000 1.028 87 V CA -1.027 61.164 62.300 -0.181 0.000 1.074 87 V CB 1.143 32.940 31.823 -0.044 0.000 0.958 87 V HN 0.059 nan 8.190 nan 0.000 0.481 88 P HA 0.190 nan 4.420 nan 0.000 0.271 88 P C -0.655 176.649 177.300 0.007 0.000 1.233 88 P CA 0.138 63.181 63.100 -0.096 0.000 0.764 88 P CB 0.542 32.197 31.700 -0.074 0.000 0.825 89 V N 3.013 122.869 119.914 -0.096 0.000 2.630 89 V HA 0.608 4.726 4.120 -0.003 0.000 0.305 89 V C 0.414 176.208 176.094 -0.500 0.000 1.046 89 V CA -1.023 61.075 62.300 -0.336 0.000 0.934 89 V CB 1.678 33.370 31.823 -0.218 0.000 1.003 89 V HN 0.553 nan 8.190 nan 0.000 0.451 90 A N 2.710 124.943 122.820 -0.979 0.000 2.347 90 A HA 0.644 4.962 4.320 -0.003 0.000 0.287 90 A C 1.347 178.724 177.584 -0.345 0.000 1.199 90 A CA 0.259 51.778 52.037 -0.863 0.000 0.851 90 A CB 0.602 18.691 19.000 -1.519 0.000 1.118 90 A HN 1.334 nan 8.150 nan 0.000 0.525 91 A N 3.025 125.771 122.820 -0.125 0.000 1.948 91 A HA -0.136 4.182 4.320 -0.003 0.000 0.220 91 A C 1.669 179.206 177.584 -0.078 0.000 1.177 91 A CA 1.822 53.816 52.037 -0.070 0.000 0.636 91 A CB -0.209 18.789 19.000 -0.003 0.000 0.815 91 A HN 0.764 nan 8.150 nan 0.000 0.449 92 K N -0.614 119.744 120.400 -0.070 0.000 2.440 92 K HA 0.163 4.481 4.320 -0.003 0.000 0.206 92 K C -0.740 175.800 176.600 -0.101 0.000 1.025 92 K CA -0.210 56.044 56.287 -0.055 0.000 1.135 92 K CB 0.245 32.745 32.500 0.000 0.000 0.856 92 K HN 0.422 nan 8.250 nan 0.000 0.502 93 K N 1.482 121.757 120.400 -0.209 0.000 4.075 93 K HA -0.219 4.099 4.320 -0.003 0.000 0.278 93 K C -0.887 175.607 176.600 -0.178 0.000 0.862 93 K CA 0.851 56.979 56.287 -0.264 0.000 0.762 93 K CB -1.045 31.350 32.500 -0.175 0.000 1.660 93 K HN 0.369 nan 8.250 nan 0.000 0.437 94 D N -0.465 119.822 120.400 -0.188 0.000 2.454 94 D HA 0.078 4.716 4.640 -0.003 0.000 0.219 94 D C 0.515 176.901 176.300 0.145 0.000 1.081 94 D CA 0.283 54.305 54.000 0.036 0.000 0.867 94 D CB 0.205 41.117 40.800 0.187 0.000 1.054 94 D HN 0.555 nan 8.370 nan 0.000 0.500 95 W N 0.228 121.540 121.300 0.019 0.000 3.032 95 W HA 0.731 5.389 4.660 -0.003 0.000 0.341 95 W C -1.607 174.907 176.519 -0.008 0.000 1.202 95 W CA -1.173 56.182 57.345 0.018 0.000 1.132 95 W CB 0.512 29.992 29.460 0.033 0.000 1.465 95 W HN -0.443 nan 8.180 nan 0.000 0.576 96 V N 1.290 121.386 119.914 0.303 0.000 2.760 96 V HA 0.597 4.715 4.120 -0.003 0.000 0.309 96 V C 0.317 176.587 176.094 0.293 0.000 1.077 96 V CA -1.023 61.364 62.300 0.145 0.000 0.910 96 V CB 0.876 32.712 31.823 0.021 0.000 1.008 96 V HN 0.818 nan 8.190 nan 0.000 0.424 97 A N 3.794 126.773 122.820 0.265 0.000 2.445 97 A HA 0.643 4.961 4.320 -0.003 0.000 0.242 97 A C 0.499 178.155 177.584 0.120 0.000 1.075 97 A CA 0.166 52.334 52.037 0.219 0.000 0.777 97 A CB 0.182 19.280 19.000 0.163 0.000 1.013 97 A HN 0.936 nan 8.150 nan 0.000 0.493 98 L N 1.000 122.283 121.223 0.101 0.000 3.039 98 L HA 0.235 4.573 4.340 -0.003 0.000 0.269 98 L C 0.440 177.345 176.870 0.059 0.000 1.169 98 L CA 0.671 55.546 54.840 0.058 0.000 0.986 98 L CB 0.063 42.157 42.059 0.060 0.000 1.377 98 L HN 0.926 nan 8.230 nan 0.000 0.575 99 S N -1.275 114.484 115.700 0.098 0.000 2.688 99 S HA 0.636 5.104 4.470 -0.003 0.000 0.266 99 S C -0.820 173.836 174.600 0.094 0.000 1.061 99 S CA -0.294 57.956 58.200 0.085 0.000 0.844 99 S CB 1.314 64.520 63.200 0.010 0.000 1.103 99 S HN 0.011 nan 8.310 nan 0.000 0.471 100 G N -0.045 108.763 108.800 0.013 0.000 2.638 100 G HA2 0.691 4.649 3.960 -0.003 0.000 0.302 100 G HA3 0.691 4.649 3.960 -0.003 0.000 0.302 100 G C -1.514 173.317 174.900 -0.115 0.000 1.365 100 G CA -0.898 44.068 45.100 -0.223 0.000 0.987 100 G HN 0.698 nan 8.290 nan 0.000 0.495 101 R N 0.429 120.817 120.500 -0.187 0.000 2.514 101 R HA 0.661 4.999 4.340 -0.003 0.000 0.301 101 R C -0.276 175.998 176.300 -0.044 0.000 0.962 101 R CA -0.487 55.598 56.100 -0.024 0.000 0.882 101 R CB 2.067 32.339 30.300 -0.046 0.000 1.143 101 R HN 0.502 nan 8.270 nan 0.000 0.452 102 S N 1.343 117.094 115.700 0.086 0.000 2.537 102 S HA 0.434 4.902 4.470 -0.003 0.000 0.301 102 S C -0.524 174.115 174.600 0.065 0.000 1.092 102 S CA -0.798 57.413 58.200 0.019 0.000 1.048 102 S CB 0.904 64.115 63.200 0.018 0.000 1.053 102 S HN 0.384 nan 8.310 nan 0.000 0.501 103 R N 2.053 122.550 120.500 -0.005 0.000 2.357 103 R HA 0.540 4.878 4.340 -0.003 0.000 0.296 103 R C -0.235 175.989 176.300 -0.125 0.000 1.052 103 R CA -0.213 55.873 56.100 -0.022 0.000 0.988 103 R CB 1.108 31.395 30.300 -0.023 0.000 1.025 103 R HN 0.613 nan 8.270 nan 0.000 0.469 104 V N -0.417 119.402 119.914 -0.158 0.000 3.165 104 V HA 0.621 4.739 4.120 -0.003 0.000 0.309 104 V C -0.919 175.044 176.094 -0.219 0.000 1.267 104 V CA -0.874 61.240 62.300 -0.310 0.000 1.067 104 V CB 2.450 33.968 31.823 -0.508 0.000 1.082 104 V HN 0.294 nan 8.190 nan 0.000 0.451 105 V N 1.453 121.215 119.914 -0.252 0.000 2.349 105 V HA 0.426 4.544 4.120 -0.003 0.000 0.284 105 V C -0.053 175.967 176.094 -0.123 0.000 1.014 105 V CA -0.450 61.728 62.300 -0.203 0.000 0.826 105 V CB 1.304 33.000 31.823 -0.211 0.000 1.009 105 V HN 0.879 nan 8.190 nan 0.000 0.431 106 V N 8.438 128.290 119.914 -0.104 0.000 2.405 106 V HA 0.434 4.552 4.120 -0.003 0.000 0.264 106 V C -0.455 175.672 176.094 0.055 0.000 1.048 106 V CA -0.007 62.252 62.300 -0.069 0.000 0.966 106 V CB 0.342 32.119 31.823 -0.076 0.000 1.015 106 V HN 0.784 nan 8.190 nan 0.000 0.477 107 Y N 3.590 123.818 120.300 -0.119 0.000 2.528 107 Y HA 0.720 5.267 4.550 -0.004 0.000 0.335 107 Y C -0.320 175.592 175.900 0.020 0.000 1.093 107 Y CA -2.546 55.538 58.100 -0.027 0.000 1.134 107 Y CB 1.034 39.501 38.460 0.010 0.000 1.253 107 Y HN 0.559 nan 8.280 nan 0.000 0.478 108 D N 1.913 122.345 120.400 0.054 0.000 2.441 108 D HA 0.098 4.736 4.640 -0.003 0.000 0.221 108 D C 1.105 177.407 176.300 0.003 0.000 1.156 108 D CA 0.138 54.141 54.000 0.005 0.000 0.896 108 D CB 0.818 41.664 40.800 0.076 0.000 1.028 108 D HN 0.796 nan 8.370 nan 0.000 0.509 109 T N 1.611 116.074 114.554 -0.151 0.000 2.869 109 T HA -0.233 4.115 4.350 -0.003 0.000 0.270 109 T C 1.689 176.429 174.700 0.066 0.000 1.082 109 T CA 0.843 62.917 62.100 -0.044 0.000 1.123 109 T CB -0.179 68.639 68.868 -0.084 0.000 0.856 109 T HN 0.379 nan 8.240 nan 0.000 0.499 110 R N 1.775 122.314 120.500 0.065 0.000 2.293 110 R HA 0.020 4.358 4.340 -0.003 0.000 0.219 110 R C 1.822 178.159 176.300 0.061 0.000 1.091 110 R CA 1.259 57.390 56.100 0.053 0.000 1.004 110 R CB -0.120 30.179 30.300 -0.000 0.000 0.865 110 R HN 0.695 nan 8.270 nan 0.000 0.469 111 K N -1.393 119.063 120.400 0.093 0.000 2.614 111 K HA 0.194 4.512 4.320 -0.003 0.000 0.190 111 K C -0.556 176.140 176.600 0.160 0.000 1.255 111 K CA -0.119 56.230 56.287 0.104 0.000 1.099 111 K CB 0.637 33.188 32.500 0.086 0.000 1.023 111 K HN -0.039 nan 8.250 nan 0.000 0.576 112 L N 0.925 122.284 121.223 0.227 0.000 2.505 112 L HA 0.447 4.785 4.340 -0.003 0.000 0.259 112 L C -1.181 175.957 176.870 0.446 0.000 0.952 112 L CA -0.814 54.232 54.840 0.343 0.000 0.840 112 L CB 2.295 44.662 42.059 0.513 0.000 1.358 112 L HN 0.134 nan 8.230 nan 0.000 0.409 113 S N -0.185 115.691 115.700 0.292 0.000 2.667 113 S HA 0.391 4.859 4.470 -0.003 0.000 0.292 113 S C 0.448 175.055 174.600 0.011 0.000 1.126 113 S CA -0.511 57.842 58.200 0.254 0.000 0.881 113 S CB 1.741 65.034 63.200 0.154 0.000 1.132 113 S HN 0.660 nan 8.310 nan 0.000 0.492 114 E N 1.853 122.033 120.200 -0.033 0.000 2.033 114 E HA -0.208 4.140 4.350 -0.003 0.000 0.199 114 E C 1.723 178.290 176.600 -0.056 0.000 1.011 114 E CA 1.982 58.306 56.400 -0.126 0.000 0.815 114 E CB -0.533 29.150 29.700 -0.028 0.000 0.755 114 E HN 0.714 nan 8.360 nan 0.000 0.451 115 K N 1.465 121.866 120.400 0.001 0.000 2.286 115 K HA -0.160 4.158 4.320 -0.003 0.000 0.203 115 K C 1.377 177.995 176.600 0.030 0.000 1.045 115 K CA 1.710 58.006 56.287 0.015 0.000 0.935 115 K CB -0.258 32.256 32.500 0.023 0.000 0.737 115 K HN 0.081 nan 8.250 nan 0.000 0.460 116 D N 0.313 120.742 120.400 0.048 0.000 2.149 116 D HA -0.020 4.618 4.640 -0.003 0.000 0.201 116 D C 0.568 176.981 176.300 0.188 0.000 0.972 116 D CA 0.531 54.589 54.000 0.097 0.000 0.835 116 D CB -0.061 40.815 40.800 0.127 0.000 0.966 116 D HN 0.092 nan 8.370 nan 0.000 0.476 117 L N 1.401 122.703 121.223 0.132 0.000 2.456 117 L HA 0.033 4.371 4.340 -0.003 0.000 0.246 117 L C 1.015 177.925 176.870 0.067 0.000 1.238 117 L CA 0.355 55.289 54.840 0.158 0.000 0.826 117 L CB 0.119 42.151 42.059 -0.044 0.000 1.150 117 L HN -0.175 nan 8.230 nan 0.000 0.514 118 E N 0.445 120.571 120.200 -0.124 0.000 2.318 118 E HA 0.196 4.544 4.350 -0.003 0.000 0.265 118 E C 0.165 176.675 176.600 -0.151 0.000 1.069 118 E CA -0.418 55.825 56.400 -0.261 0.000 0.893 118 E CB 0.710 29.939 29.700 -0.784 0.000 1.076 118 E HN 0.238 nan 8.360 nan 0.000 0.414 119 K N 0.001 120.326 120.400 -0.125 0.000 2.387 119 K HA 0.164 4.482 4.320 -0.003 0.000 0.198 119 K C 0.023 176.569 176.600 -0.090 0.000 1.022 119 K CA -0.024 56.212 56.287 -0.086 0.000 1.128 119 K CB 0.528 32.976 32.500 -0.086 0.000 0.853 119 K HN 0.222 nan 8.250 nan 0.000 0.523 120 S N 0.138 115.767 115.700 -0.118 0.000 2.584 120 S HA 0.060 4.528 4.470 -0.003 0.000 0.282 120 S C 0.544 175.083 174.600 -0.101 0.000 1.138 120 S CA -0.466 57.674 58.200 -0.100 0.000 0.987 120 S CB 1.238 64.376 63.200 -0.102 0.000 1.137 120 S HN -0.079 nan 8.310 nan 0.000 0.457 121 V N 6.746 126.646 119.914 -0.023 0.000 2.428 121 V HA -0.215 3.903 4.120 -0.003 0.000 0.255 121 V C 1.662 177.856 176.094 0.166 0.000 1.080 121 V CA 2.883 65.272 62.300 0.147 0.000 1.083 121 V CB -0.694 31.126 31.823 -0.005 0.000 0.665 121 V HN 0.810 nan 8.190 nan 0.000 0.461 122 L N -1.218 119.941 121.223 -0.106 0.000 2.610 122 L HA 0.175 4.513 4.340 -0.003 0.000 0.232 122 L C 1.710 178.672 176.870 0.153 0.000 1.149 122 L CA 1.404 56.212 54.840 -0.055 0.000 0.872 122 L CB -0.955 40.979 42.059 -0.210 0.000 0.992 122 L HN 0.190 nan 8.230 nan 0.000 0.447 123 N N -0.906 117.802 118.700 0.015 0.000 2.467 123 N HA -0.019 4.719 4.740 -0.003 0.000 0.184 123 N C 0.968 176.477 175.510 -0.001 0.000 1.106 123 N CA 0.558 53.591 53.050 -0.029 0.000 0.892 123 N CB -0.218 38.177 38.487 -0.153 0.000 0.969 123 N HN 0.397 nan 8.380 nan 0.000 0.454 124 Y N 0.237 120.613 120.300 0.125 0.000 2.546 124 Y HA 0.288 4.835 4.550 -0.004 0.000 0.287 124 Y C 1.206 177.250 175.900 0.240 0.000 1.158 124 Y CA -0.306 57.796 58.100 0.004 0.000 1.307 124 Y CB 0.012 38.370 38.460 -0.171 0.000 1.036 124 Y HN -0.044 nan 8.280 nan 0.000 0.532 125 A N 0.972 124.048 122.820 0.428 0.000 3.135 125 A HA 0.415 4.732 4.320 -0.003 0.000 0.253 125 A C 0.224 178.076 177.584 0.446 0.000 1.638 125 A CA 0.201 52.480 52.037 0.404 0.000 1.295 125 A CB -1.335 17.873 19.000 0.348 0.000 1.106 125 A HN 0.215 nan 8.150 nan 0.000 0.648 126 T N -3.933 110.820 114.554 0.333 0.000 2.883 126 T HA 0.535 4.883 4.350 -0.003 0.000 0.301 126 T C -2.616 171.608 174.700 -0.793 0.000 1.158 126 T CA -1.600 60.453 62.100 -0.077 0.000 1.007 126 T CB 1.739 70.635 68.868 0.047 0.000 1.186 126 T HN -0.098 nan 8.240 nan 0.000 0.499 127 P HA -0.108 nan 4.420 nan 0.000 0.220 127 P C 1.418 178.453 177.300 -0.442 0.000 1.144 127 P CA 0.921 63.470 63.100 -0.919 0.000 0.800 127 P CB 0.150 31.590 31.700 -0.433 0.000 0.772 128 K N -1.109 119.092 120.400 -0.332 0.000 2.103 128 K HA -0.153 4.164 4.320 -0.003 0.000 0.207 128 K C 0.584 176.903 176.600 -0.468 0.000 1.048 128 K CA 1.250 57.318 56.287 -0.366 0.000 0.930 128 K CB -0.363 31.907 32.500 -0.384 0.000 0.716 128 K HN 0.184 nan 8.250 nan 0.000 0.444 129 W N 2.210 123.478 121.300 -0.054 0.000 3.213 129 W HA 0.199 4.859 4.660 0.001 0.000 0.430 129 W C -0.283 176.280 176.519 0.075 0.000 0.975 129 W CA -0.900 56.486 57.345 0.069 0.000 2.015 129 W CB 0.311 29.897 29.460 0.209 0.000 1.047 129 W HN -0.139 nan 8.180 nan 0.000 0.797 130 K N 2.098 122.560 120.400 0.104 0.000 2.395 130 K HA -0.048 4.270 4.320 -0.003 0.000 0.283 130 K C 0.748 177.434 176.600 0.143 0.000 1.068 130 K CA 0.709 57.082 56.287 0.143 0.000 1.039 130 K CB -0.330 32.205 32.500 0.059 0.000 0.924 130 K HN 0.172 nan 8.250 nan 0.000 0.468 131 N N 3.119 121.925 118.700 0.177 0.000 2.741 131 N HA -0.229 4.509 4.740 -0.003 0.000 0.251 131 N C -0.145 175.467 175.510 0.169 0.000 1.112 131 N CA 1.385 54.517 53.050 0.137 0.000 0.750 131 N CB -0.829 37.709 38.487 0.086 0.000 1.119 131 N HN 0.736 nan 8.380 nan 0.000 0.561 132 R N -0.553 120.107 120.500 0.267 0.000 2.257 132 R HA 0.325 4.663 4.340 -0.003 0.000 0.195 132 R C 0.684 177.225 176.300 0.402 0.000 0.921 132 R CA -0.003 56.308 56.100 0.353 0.000 1.069 132 R CB 0.779 31.342 30.300 0.439 0.000 1.115 132 R HN 0.198 nan 8.270 nan 0.000 0.571 133 I N 0.421 121.211 120.570 0.368 0.000 2.493 133 I HA 0.502 4.670 4.170 -0.003 0.000 0.298 133 I C -0.663 175.525 176.117 0.118 0.000 0.998 133 I CA -0.560 60.815 61.300 0.125 0.000 1.137 133 I CB 1.944 39.888 38.000 -0.092 0.000 1.310 133 I HN 0.043 nan 8.210 nan 0.000 0.445 134 G N 5.982 114.823 108.800 0.069 0.000 2.566 134 G HA2 0.577 4.535 3.960 -0.003 0.000 0.311 134 G HA3 0.577 4.535 3.960 -0.003 0.000 0.311 134 G C -1.710 173.205 174.900 0.026 0.000 1.322 134 G CA -0.481 44.666 45.100 0.078 0.000 0.969 134 G HN 0.635 nan 8.290 nan 0.000 0.490 135 Y N -0.673 119.569 120.300 -0.097 0.000 2.659 135 Y HA 0.766 5.313 4.550 -0.004 0.000 0.333 135 Y C -0.604 175.119 175.900 -0.295 0.000 1.064 135 Y CA -1.914 56.059 58.100 -0.212 0.000 1.141 135 Y CB 1.735 39.979 38.460 -0.360 0.000 1.316 135 Y HN 0.287 nan 8.280 nan 0.000 0.509 136 V N 2.630 122.353 119.914 -0.318 0.000 2.266 136 V HA 0.231 4.349 4.120 -0.003 0.000 0.266 136 V C -1.793 174.013 176.094 -0.480 0.000 1.036 136 V CA -1.535 60.570 62.300 -0.325 0.000 0.828 136 V CB 0.749 32.475 31.823 -0.162 0.000 1.081 136 V HN 0.773 nan 8.190 nan 0.000 0.449 137 P HA -0.156 nan 4.420 nan 0.000 0.220 137 P C 1.223 178.445 177.300 -0.129 0.000 1.144 137 P CA 1.537 64.415 63.100 -0.371 0.000 0.800 137 P CB 0.125 31.759 31.700 -0.111 0.000 0.772 138 T N -4.764 109.722 114.554 -0.113 0.000 3.065 138 T HA 0.090 4.438 4.350 -0.003 0.000 0.252 138 T C 1.091 175.796 174.700 0.009 0.000 1.099 138 T CA -0.157 61.920 62.100 -0.037 0.000 1.063 138 T CB -0.435 68.401 68.868 -0.054 0.000 0.948 138 T HN 0.026 nan 8.240 nan 0.000 0.506 139 S N 0.362 116.074 115.700 0.020 0.000 2.584 139 S HA 0.535 5.003 4.470 -0.003 0.000 0.273 139 S C 1.635 176.331 174.600 0.159 0.000 1.311 139 S CA -0.254 57.992 58.200 0.076 0.000 1.034 139 S CB 0.873 64.109 63.200 0.059 0.000 0.939 139 S HN 0.385 nan 8.310 nan 0.000 0.513 140 G N 2.626 111.505 108.800 0.132 0.000 2.448 140 G HA2 0.046 4.004 3.960 -0.003 0.000 0.218 140 G HA3 0.046 4.004 3.960 -0.003 0.000 0.218 140 G C 1.458 176.448 174.900 0.149 0.000 1.135 140 G CA 0.628 45.806 45.100 0.131 0.000 0.784 140 G HN 0.915 nan 8.290 nan 0.000 0.543 141 A N 0.434 123.358 122.820 0.174 0.000 1.969 141 A HA 0.098 4.416 4.320 -0.003 0.000 0.218 141 A C 2.067 179.768 177.584 0.195 0.000 1.169 141 A CA 1.285 53.427 52.037 0.175 0.000 0.635 141 A CB -0.467 18.656 19.000 0.204 0.000 0.810 141 A HN 0.378 nan 8.150 nan 0.000 0.445 142 F N 0.014 120.019 119.950 0.091 0.000 2.186 142 F HA -0.081 4.444 4.527 -0.004 0.000 0.299 142 F C 1.775 177.649 175.800 0.123 0.000 1.090 142 F CA 1.456 59.531 58.000 0.125 0.000 1.307 142 F CB -0.228 38.837 39.000 0.108 0.000 1.019 142 F HN 0.204 nan 8.300 nan 0.000 0.489 143 L N 0.588 121.898 121.223 0.146 0.000 2.017 143 L HA -0.173 4.165 4.340 -0.003 0.000 0.208 143 L C 2.348 179.201 176.870 -0.028 0.000 1.073 143 L CA 1.846 56.710 54.840 0.039 0.000 0.745 143 L CB -0.884 41.227 42.059 0.087 0.000 0.894 143 L HN 0.048 nan 8.230 nan 0.000 0.432 144 E N -0.597 119.609 120.200 0.010 0.000 2.160 144 E HA -0.288 4.060 4.350 -0.003 0.000 0.195 144 E C 2.071 178.637 176.600 -0.055 0.000 0.991 144 E CA 1.296 57.692 56.400 -0.006 0.000 0.810 144 E CB -0.054 29.662 29.700 0.027 0.000 0.742 144 E HN 0.589 nan 8.360 nan 0.000 0.466 145 Q N 0.934 120.680 119.800 -0.091 0.000 2.016 145 Q HA -0.098 4.240 4.340 -0.003 0.000 0.200 145 Q C 2.162 178.022 176.000 -0.233 0.000 0.978 145 Q CA 1.300 57.000 55.803 -0.171 0.000 0.833 145 Q CB -0.386 28.243 28.738 -0.181 0.000 0.895 145 Q HN 0.271 nan 8.270 nan 0.000 0.427 146 I N -0.314 120.125 120.570 -0.219 0.000 2.113 146 I HA -0.338 3.830 4.170 -0.003 0.000 0.242 146 I C 2.156 178.191 176.117 -0.137 0.000 1.064 146 I CA 1.385 62.592 61.300 -0.156 0.000 1.320 146 I CB -0.565 37.347 38.000 -0.146 0.000 1.028 146 I HN 0.105 nan 8.210 nan 0.000 0.406 147 V N 1.063 120.911 119.914 -0.109 0.000 2.332 147 V HA -0.340 3.778 4.120 -0.003 0.000 0.248 147 V C 2.696 178.755 176.094 -0.058 0.000 1.055 147 V CA 2.139 64.398 62.300 -0.069 0.000 1.038 147 V CB -1.083 30.720 31.823 -0.034 0.000 0.651 147 V HN 0.544 nan 8.190 nan 0.000 0.450 148 A N -0.152 122.620 122.820 -0.080 0.000 1.898 148 A HA -0.132 4.186 4.320 -0.003 0.000 0.216 148 A C 2.148 179.671 177.584 -0.102 0.000 1.181 148 A CA 1.723 53.714 52.037 -0.076 0.000 0.620 148 A CB -0.531 18.419 19.000 -0.084 0.000 0.819 148 A HN 0.522 nan 8.150 nan 0.000 0.442 149 I N -0.253 120.220 120.570 -0.163 0.000 2.335 149 I HA -0.212 3.956 4.170 -0.003 0.000 0.251 149 I C 2.182 178.240 176.117 -0.098 0.000 1.129 149 I CA 0.958 62.147 61.300 -0.185 0.000 1.402 149 I CB -0.319 37.503 38.000 -0.296 0.000 1.069 149 I HN 0.153 nan 8.210 nan 0.000 0.424 150 V N 0.840 120.717 119.914 -0.061 0.000 2.346 150 V HA -0.205 3.912 4.120 -0.003 0.000 0.244 150 V C 2.369 178.467 176.094 0.006 0.000 1.037 150 V CA 1.640 63.939 62.300 -0.002 0.000 1.029 150 V CB -0.574 31.274 31.823 0.041 0.000 0.663 150 V HN 0.358 nan 8.190 nan 0.000 0.454 151 K N -0.120 120.279 120.400 -0.002 0.000 2.147 151 K HA -0.054 4.264 4.320 -0.003 0.000 0.205 151 K C 1.971 178.565 176.600 -0.010 0.000 1.049 151 K CA 1.232 57.520 56.287 0.002 0.000 0.936 151 K CB -0.156 32.345 32.500 0.002 0.000 0.722 151 K HN 0.371 nan 8.250 nan 0.000 0.446 152 L N -0.025 121.181 121.223 -0.029 0.000 2.354 152 L HA -0.006 4.332 4.340 -0.003 0.000 0.212 152 L C 1.488 178.337 176.870 -0.035 0.000 1.091 152 L CA 0.855 55.675 54.840 -0.034 0.000 0.828 152 L CB 0.212 42.239 42.059 -0.054 0.000 0.973 152 L HN 0.004 nan 8.230 nan 0.000 0.461 153 K N -0.672 119.704 120.400 -0.039 0.000 2.554 153 K HA 0.355 4.673 4.320 -0.003 0.000 0.211 153 K C 0.240 176.832 176.600 -0.013 0.000 1.226 153 K CA 0.342 56.609 56.287 -0.032 0.000 1.025 153 K CB 1.810 34.278 32.500 -0.053 0.000 1.021 153 K HN 0.197 nan 8.250 nan 0.000 0.600 154 G N 1.901 110.700 108.800 -0.001 0.000 2.661 154 G HA2 -0.245 3.712 3.960 -0.003 0.000 0.685 154 G HA3 -0.245 3.712 3.960 -0.003 0.000 0.685 154 G C 0.060 174.984 174.900 0.040 0.000 1.298 154 G CA -0.163 44.949 45.100 0.020 0.000 0.855 154 G HN 0.180 nan 8.290 nan 0.000 0.560 155 E N -0.262 119.978 120.200 0.066 0.000 2.158 155 E HA 0.133 4.481 4.350 -0.003 0.000 0.191 155 E C 2.718 179.361 176.600 0.070 0.000 0.982 155 E CA 1.392 57.854 56.400 0.103 0.000 0.823 155 E CB -0.219 29.569 29.700 0.146 0.000 0.766 155 E HN 0.969 nan 8.360 nan 0.000 0.468 156 A N 1.076 123.926 122.820 0.050 0.000 1.972 156 A HA -0.054 4.264 4.320 -0.003 0.000 0.219 156 A C 2.271 179.883 177.584 0.046 0.000 1.169 156 A CA 1.558 53.621 52.037 0.044 0.000 0.635 156 A CB -0.449 18.570 19.000 0.032 0.000 0.810 156 A HN 0.382 nan 8.150 nan 0.000 0.446 157 A N -0.177 122.665 122.820 0.037 0.000 1.874 157 A HA 0.302 4.620 4.320 -0.003 0.000 0.214 157 A C 2.494 180.116 177.584 0.063 0.000 1.189 157 A CA 1.628 53.686 52.037 0.035 0.000 0.615 157 A CB -1.067 17.932 19.000 -0.002 0.000 0.830 157 A HN 1.020 nan 8.150 nan 0.000 0.443 158 A N -0.612 122.235 122.820 0.044 0.000 1.978 158 A HA -0.073 4.245 4.320 -0.003 0.000 0.220 158 A C 2.095 179.764 177.584 0.142 0.000 1.170 158 A CA 1.809 53.893 52.037 0.077 0.000 0.636 158 A CB -0.505 18.503 19.000 0.012 0.000 0.810 158 A HN 0.678 nan 8.150 nan 0.000 0.448 159 L N -0.563 120.713 121.223 0.089 0.000 2.270 159 L HA 0.059 4.397 4.340 -0.003 0.000 0.210 159 L C 2.151 179.065 176.870 0.074 0.000 1.104 159 L CA 2.134 57.014 54.840 0.067 0.000 0.804 159 L CB -0.400 41.687 42.059 0.048 0.000 0.937 159 L HN 0.428 nan 8.230 nan 0.000 0.450 160 K N -1.345 119.116 120.400 0.101 0.000 2.026 160 K HA -0.261 4.057 4.320 -0.003 0.000 0.208 160 K C 2.068 178.761 176.600 0.153 0.000 1.048 160 K CA 1.833 58.183 56.287 0.105 0.000 0.929 160 K CB -0.520 32.044 32.500 0.107 0.000 0.713 160 K HN 0.428 nan 8.250 nan 0.000 0.439 161 W N 1.741 123.032 121.300 -0.016 0.000 2.332 161 W HA -0.193 4.465 4.660 -0.004 0.000 0.321 161 W C 1.608 178.101 176.519 -0.042 0.000 1.219 161 W CA 1.581 58.917 57.345 -0.016 0.000 1.277 161 W CB -0.668 28.768 29.460 -0.040 0.000 1.161 161 W HN 0.024 nan 8.180 nan 0.000 0.476 162 L N 0.645 121.804 121.223 -0.107 0.000 2.043 162 L HA -0.280 4.058 4.340 -0.003 0.000 0.212 162 L C 2.532 179.230 176.870 -0.287 0.000 1.075 162 L CA 1.868 56.506 54.840 -0.337 0.000 0.752 162 L CB -0.879 41.094 42.059 -0.143 0.000 0.891 162 L HN 0.005 nan 8.230 nan 0.000 0.432 163 K N -0.332 119.975 120.400 -0.156 0.000 2.148 163 K HA -0.094 4.224 4.320 -0.003 0.000 0.204 163 K C 2.118 178.575 176.600 -0.239 0.000 1.050 163 K CA 1.127 57.318 56.287 -0.159 0.000 0.942 163 K CB -0.340 32.110 32.500 -0.084 0.000 0.724 163 K HN 0.411 nan 8.250 nan 0.000 0.446 164 G N 1.633 110.321 108.800 -0.186 0.000 2.414 164 G HA2 -0.205 3.753 3.960 -0.003 0.000 0.215 164 G HA3 -0.205 3.753 3.960 -0.003 0.000 0.215 164 G C 1.492 176.221 174.900 -0.284 0.000 1.188 164 G CA 0.371 45.364 45.100 -0.179 0.000 0.783 164 G HN 0.075 nan 8.290 nan 0.000 0.537 165 L N 0.352 121.370 121.223 -0.341 0.000 2.081 165 L HA -0.132 4.206 4.340 -0.003 0.000 0.212 165 L C 2.772 179.421 176.870 -0.368 0.000 1.080 165 L CA 1.594 56.166 54.840 -0.447 0.000 0.754 165 L CB -0.382 41.073 42.059 -1.006 0.000 0.893 165 L HN 0.219 nan 8.230 nan 0.000 0.433 166 K N 1.084 121.257 120.400 -0.379 0.000 2.057 166 K HA -0.230 4.088 4.320 -0.003 0.000 0.207 166 K C 1.867 178.342 176.600 -0.210 0.000 1.049 166 K CA 1.683 57.829 56.287 -0.235 0.000 0.931 166 K CB -0.107 32.266 32.500 -0.211 0.000 0.714 166 K HN 0.124 nan 8.250 nan 0.000 0.440 167 E N -1.516 118.441 120.200 -0.405 0.000 2.489 167 E HA 0.068 4.416 4.350 -0.003 0.000 0.193 167 E C 0.508 176.893 176.600 -0.359 0.000 1.057 167 E CA 0.543 56.670 56.400 -0.456 0.000 0.866 167 E CB 0.104 29.418 29.700 -0.643 0.000 0.916 167 E HN 0.543 nan 8.360 nan 0.000 0.500 168 Y N -2.176 118.148 120.300 0.040 0.000 3.105 168 Y HA 0.385 4.933 4.550 -0.003 0.000 0.216 168 Y C 1.646 177.617 175.900 0.119 0.000 0.943 168 Y CA -0.541 57.609 58.100 0.085 0.000 1.535 168 Y CB -0.571 37.961 38.460 0.120 0.000 1.475 168 Y HN 0.015 nan 8.280 nan 0.000 0.435 169 G N 1.404 110.404 108.800 0.334 0.000 2.518 169 G HA2 0.206 4.164 3.960 -0.003 0.000 0.284 169 G HA3 0.206 4.164 3.960 -0.003 0.000 0.284 169 G C -0.800 174.194 174.900 0.157 0.000 1.362 169 G CA -0.168 45.118 45.100 0.310 0.000 1.065 169 G HN 0.120 nan 8.290 nan 0.000 0.561 170 K N 0.402 120.741 120.400 -0.101 0.000 2.507 170 K HA 0.375 4.693 4.320 -0.003 0.000 0.251 170 K C -2.766 173.145 176.600 -1.150 0.000 0.943 170 K CA -1.940 54.065 56.287 -0.470 0.000 0.794 170 K CB 2.875 35.154 32.500 -0.369 0.000 1.188 170 K HN 0.245 nan 8.250 nan 0.000 0.428 171 P HA 0.136 nan 4.420 nan 0.000 0.281 171 P C -1.403 175.267 177.300 -1.049 0.000 1.252 171 P CA -0.150 62.203 63.100 -1.245 0.000 0.778 171 P CB 0.494 31.786 31.700 -0.681 0.000 0.895 172 Y N 0.900 120.918 120.300 -0.469 0.000 2.446 172 Y HA 0.435 4.983 4.550 -0.004 0.000 0.345 172 Y C 1.666 177.418 175.900 -0.248 0.000 0.984 172 Y CA -0.709 57.210 58.100 -0.301 0.000 1.058 172 Y CB 1.563 39.858 38.460 -0.275 0.000 1.220 172 Y HN 0.429 nan 8.280 nan 0.000 0.455 173 A N 2.165 124.970 122.820 -0.025 0.000 1.865 173 A HA -0.076 4.242 4.320 -0.003 0.000 0.217 173 A C 0.808 178.350 177.584 -0.071 0.000 1.191 173 A CA 1.639 53.641 52.037 -0.059 0.000 0.623 173 A CB -0.173 18.802 19.000 -0.043 0.000 0.826 173 A HN 0.528 nan 8.150 nan 0.000 0.444 174 K N -2.335 118.016 120.400 -0.081 0.000 2.261 174 K HA 0.370 4.688 4.320 -0.003 0.000 0.242 174 K C 0.368 176.842 176.600 -0.209 0.000 1.083 174 K CA -0.836 55.371 56.287 -0.134 0.000 0.880 174 K CB 0.039 32.463 32.500 -0.126 0.000 1.353 174 K HN 0.110 nan 8.250 nan 0.000 0.486 175 N N 0.695 119.188 118.700 -0.345 0.000 2.207 175 N HA -0.107 4.631 4.740 -0.003 0.000 0.182 175 N C 1.485 176.730 175.510 -0.442 0.000 1.020 175 N CA 1.575 54.324 53.050 -0.502 0.000 0.858 175 N CB 0.045 37.897 38.487 -1.058 0.000 0.991 175 N HN 0.580 nan 8.380 nan 0.000 0.427 176 S N 0.731 116.196 115.700 -0.392 0.000 2.383 176 S HA -0.054 4.414 4.470 -0.003 0.000 0.227 176 S C 2.270 176.698 174.600 -0.286 0.000 1.026 176 S CA 0.878 58.908 58.200 -0.283 0.000 0.981 176 S CB -0.805 62.291 63.200 -0.173 0.000 0.818 176 S HN 0.010 nan 8.310 nan 0.000 0.472 177 V N 2.715 122.475 119.914 -0.256 0.000 2.332 177 V HA -0.172 3.946 4.120 -0.003 0.000 0.248 177 V C 3.125 178.950 176.094 -0.448 0.000 1.055 177 V CA 1.797 63.938 62.300 -0.264 0.000 1.038 177 V CB -1.622 30.102 31.823 -0.166 0.000 0.651 177 V HN 0.675 nan 8.190 nan 0.000 0.450 178 A N 0.076 122.582 122.820 -0.523 0.000 1.873 178 A HA -0.146 4.171 4.320 -0.003 0.000 0.215 178 A C 2.166 179.456 177.584 -0.489 0.000 1.186 178 A CA 1.871 53.440 52.037 -0.781 0.000 0.616 178 A CB -0.629 18.086 19.000 -0.476 0.000 0.823 178 A HN 0.462 nan 8.150 nan 0.000 0.442 179 L N -0.324 120.697 121.223 -0.337 0.000 2.043 179 L HA -0.237 4.101 4.340 -0.003 0.000 0.212 179 L C 2.379 179.090 176.870 -0.265 0.000 1.075 179 L CA 2.889 57.585 54.840 -0.241 0.000 0.752 179 L CB -0.717 41.203 42.059 -0.232 0.000 0.891 179 L HN 0.459 nan 8.230 nan 0.000 0.432 180 Q N -0.292 119.306 119.800 -0.337 0.000 2.167 180 Q HA -0.023 4.315 4.340 -0.003 0.000 0.202 180 Q C 2.083 177.962 176.000 -0.202 0.000 0.970 180 Q CA 1.691 57.329 55.803 -0.276 0.000 0.855 180 Q CB -0.395 28.186 28.738 -0.262 0.000 0.911 180 Q HN 0.635 nan 8.270 nan 0.000 0.438 181 A N -0.844 121.797 122.820 -0.299 0.000 2.014 181 A HA -0.040 4.278 4.320 -0.003 0.000 0.218 181 A C 2.055 179.543 177.584 -0.160 0.000 1.163 181 A CA 1.379 53.249 52.037 -0.278 0.000 0.652 181 A CB -0.278 18.373 19.000 -0.580 0.000 0.808 181 A HN 0.252 nan 8.150 nan 0.000 0.449 182 V N -0.476 119.349 119.914 -0.149 0.000 2.649 182 V HA -0.091 4.027 4.120 -0.003 0.000 0.248 182 V C 2.360 178.463 176.094 0.015 0.000 1.054 182 V CA 1.885 64.158 62.300 -0.045 0.000 1.073 182 V CB -0.305 31.497 31.823 -0.036 0.000 0.699 182 V HN 0.639 nan 8.190 nan 0.000 0.463 183 E N 1.016 121.229 120.200 0.020 0.000 2.285 183 E HA -0.109 4.239 4.350 -0.003 0.000 0.194 183 E C 1.794 178.446 176.600 0.088 0.000 0.997 183 E CA 0.848 57.321 56.400 0.120 0.000 0.845 183 E CB -0.174 29.634 29.700 0.180 0.000 0.782 183 E HN 0.529 nan 8.360 nan 0.000 0.491 184 N N -0.093 118.620 118.700 0.021 0.000 2.412 184 N HA 0.053 4.791 4.740 -0.003 0.000 0.184 184 N C 0.521 176.033 175.510 0.004 0.000 1.101 184 N CA 0.936 53.993 53.050 0.012 0.000 0.881 184 N CB 0.687 39.165 38.487 -0.014 0.000 0.969 184 N HN 0.253 nan 8.380 nan 0.000 0.459 185 G N 1.522 110.327 108.800 0.010 0.000 2.212 185 G HA2 -0.262 3.696 3.960 -0.003 0.000 0.255 185 G HA3 -0.262 3.696 3.960 -0.003 0.000 0.255 185 G C 0.421 175.332 174.900 0.017 0.000 1.062 185 G CA 0.228 45.335 45.100 0.012 0.000 0.815 185 G HN 0.457 nan 8.290 nan 0.000 0.497 186 E N -1.058 119.151 120.200 0.016 0.000 2.473 186 E HA 0.357 4.705 4.350 -0.003 0.000 0.204 186 E C 0.362 176.999 176.600 0.061 0.000 0.994 186 E CA 0.689 57.107 56.400 0.030 0.000 0.945 186 E CB 0.666 30.377 29.700 0.018 0.000 0.990 186 E HN 0.750 nan 8.360 nan 0.000 0.493 187 I N -1.164 119.446 120.570 0.065 0.000 2.690 187 I HA 0.156 4.324 4.170 -0.003 0.000 0.286 187 I C -0.358 175.830 176.117 0.118 0.000 1.313 187 I CA -0.777 60.588 61.300 0.109 0.000 1.070 187 I CB 1.709 39.797 38.000 0.146 0.000 1.323 187 I HN -0.336 nan 8.210 nan 0.000 0.432 188 D N 3.253 123.753 120.400 0.167 0.000 2.303 188 D HA -0.132 4.506 4.640 -0.003 0.000 0.190 188 D C 0.932 177.358 176.300 0.209 0.000 1.011 188 D CA 3.076 57.207 54.000 0.218 0.000 0.860 188 D CB 0.104 41.106 40.800 0.336 0.000 0.961 188 D HN 0.868 nan 8.370 nan 0.000 0.453 189 A N -1.521 121.410 122.820 0.186 0.000 2.504 189 A HA 0.881 5.199 4.320 -0.003 0.000 0.285 189 A C -1.517 176.043 177.584 -0.040 0.000 1.261 189 A CA 0.051 52.126 52.037 0.064 0.000 0.741 189 A CB 1.734 20.732 19.000 -0.004 0.000 1.327 189 A HN 0.406 nan 8.150 nan 0.000 0.441 190 A N -0.532 122.212 122.820 -0.126 0.000 2.599 190 A HA 0.570 4.888 4.320 -0.003 0.000 0.294 190 A C -1.929 175.559 177.584 -0.160 0.000 1.055 190 A CA -0.524 51.437 52.037 -0.127 0.000 0.683 190 A CB 0.727 19.676 19.000 -0.084 0.000 1.278 190 A HN 0.916 nan 8.150 nan 0.000 0.412 191 L N 3.089 124.251 121.223 -0.101 0.000 2.261 191 L HA 0.613 4.951 4.340 -0.003 0.000 0.289 191 L C 0.341 177.216 176.870 0.007 0.000 1.059 191 L CA 0.294 55.114 54.840 -0.033 0.000 0.816 191 L CB -0.845 41.288 42.059 0.125 0.000 1.191 191 L HN 0.814 nan 8.230 nan 0.000 0.431 192 I N 0.331 120.882 120.570 -0.031 0.000 3.673 192 I HA 0.633 4.801 4.170 -0.003 0.000 0.294 192 I C -0.503 175.612 176.117 -0.004 0.000 1.163 192 I CA -1.099 60.177 61.300 -0.039 0.000 1.138 192 I CB 1.889 39.829 38.000 -0.099 0.000 1.348 192 I HN 0.226 nan 8.210 nan 0.000 0.455 193 N N 2.508 121.213 118.700 0.009 0.000 2.362 193 N HA 0.221 4.959 4.740 -0.003 0.000 0.298 193 N C 0.510 176.029 175.510 0.016 0.000 1.048 193 N CA -0.513 52.575 53.050 0.064 0.000 0.858 193 N CB 1.492 40.059 38.487 0.134 0.000 1.218 193 N HN 0.774 nan 8.380 nan 0.000 0.488 194 N N 2.794 121.568 118.700 0.123 0.000 2.036 194 N HA -0.312 4.426 4.740 -0.003 0.000 0.199 194 N C 1.544 177.195 175.510 0.235 0.000 1.036 194 N CA 2.061 55.235 53.050 0.205 0.000 0.870 194 N CB -0.945 37.820 38.487 0.464 0.000 1.055 194 N HN 0.779 nan 8.380 nan 0.000 0.436 195 Y N -0.821 119.582 120.300 0.171 0.000 2.365 195 Y HA -0.133 4.415 4.550 -0.003 0.000 0.287 195 Y C 1.985 177.854 175.900 -0.053 0.000 1.162 195 Y CA 0.915 59.022 58.100 0.010 0.000 1.260 195 Y CB -1.142 37.226 38.460 -0.154 0.000 0.976 195 Y HN -0.013 nan 8.280 nan 0.000 0.548 196 Y N -1.595 118.468 120.300 -0.394 0.000 2.373 196 Y HA -0.132 4.416 4.550 -0.003 0.000 0.293 196 Y C 2.130 178.018 175.900 -0.020 0.000 1.129 196 Y CA 1.078 59.029 58.100 -0.248 0.000 1.226 196 Y CB -0.397 37.850 38.460 -0.354 0.000 1.000 196 Y HN 0.370 nan 8.280 nan 0.000 0.549 197 W N -0.645 120.656 121.300 0.002 0.000 2.576 197 W HA -0.056 4.602 4.660 -0.003 0.000 0.275 197 W C 2.176 178.752 176.519 0.095 0.000 1.241 197 W CA 1.116 58.485 57.345 0.041 0.000 1.328 197 W CB -0.229 29.194 29.460 -0.063 0.000 1.092 197 W HN 0.014 nan 8.180 nan 0.000 0.586 198 H N -0.129 119.112 119.070 0.284 0.000 2.421 198 H HA -0.026 4.529 4.556 -0.003 0.000 0.298 198 H C 2.160 177.548 175.328 0.100 0.000 1.087 198 H CA 1.720 57.882 56.048 0.190 0.000 1.330 198 H CB -0.850 29.007 29.762 0.158 0.000 1.388 198 H HN 0.269 nan 8.280 nan 0.000 0.526 199 A N 0.206 123.134 122.820 0.179 0.000 2.014 199 A HA -0.077 4.241 4.320 -0.003 0.000 0.218 199 A C 2.302 179.940 177.584 0.089 0.000 1.163 199 A CA 0.400 52.532 52.037 0.159 0.000 0.652 199 A CB -0.837 18.227 19.000 0.106 0.000 0.808 199 A HN 0.395 nan 8.150 nan 0.000 0.449 200 F N 0.639 120.457 119.950 -0.219 0.000 2.060 200 F HA -0.035 4.490 4.527 -0.004 0.000 0.295 200 F C 2.625 178.193 175.800 -0.385 0.000 1.120 200 F CA 1.063 58.873 58.000 -0.317 0.000 1.205 200 F CB -0.187 38.529 39.000 -0.475 0.000 0.986 200 F HN 0.303 nan 8.300 nan 0.000 0.470 201 A N 1.077 123.458 122.820 -0.732 0.000 1.842 201 A HA -0.320 3.998 4.320 -0.003 0.000 0.217 201 A C 2.179 179.545 177.584 -0.364 0.000 1.206 201 A CA 2.273 53.881 52.037 -0.715 0.000 0.630 201 A CB -1.325 17.206 19.000 -0.783 0.000 0.839 201 A HN 0.539 nan 8.150 nan 0.000 0.447 202 R N -0.615 119.772 120.500 -0.188 0.000 2.133 202 R HA -0.263 4.075 4.340 -0.003 0.000 0.245 202 R C 2.299 178.529 176.300 -0.116 0.000 1.137 202 R CA 2.307 58.340 56.100 -0.112 0.000 0.947 202 R CB -0.393 29.888 30.300 -0.031 0.000 0.865 202 R HN 0.645 nan 8.270 nan 0.000 0.437 203 E N 0.694 120.839 120.200 -0.091 0.000 2.038 203 E HA -0.247 4.101 4.350 -0.003 0.000 0.195 203 E C 1.672 178.206 176.600 -0.110 0.000 1.000 203 E CA 1.835 58.195 56.400 -0.066 0.000 0.803 203 E CB -0.101 29.598 29.700 -0.003 0.000 0.750 203 E HN 0.406 nan 8.360 nan 0.000 0.448 204 K N -0.757 119.522 120.400 -0.202 0.000 2.356 204 K HA 0.059 4.377 4.320 -0.003 0.000 0.195 204 K C -0.232 176.226 176.600 -0.235 0.000 1.037 204 K CA 0.821 56.971 56.287 -0.229 0.000 1.014 204 K CB 0.259 32.548 32.500 -0.351 0.000 0.815 204 K HN 0.245 nan 8.250 nan 0.000 0.507 205 G N 0.898 109.543 108.800 -0.258 0.000 3.238 205 G HA2 -0.181 3.777 3.960 -0.003 0.000 0.684 205 G HA3 -0.181 3.777 3.960 -0.003 0.000 0.684 205 G C 0.156 174.910 174.900 -0.243 0.000 1.156 205 G CA -0.124 44.853 45.100 -0.204 0.000 1.048 205 G HN 0.031 nan 8.290 nan 0.000 0.462 206 V N 2.055 121.842 119.914 -0.212 0.000 2.363 206 V HA -0.308 3.810 4.120 -0.003 0.000 0.254 206 V C 2.816 178.831 176.094 -0.132 0.000 1.074 206 V CA 3.490 65.692 62.300 -0.164 0.000 1.069 206 V CB -0.077 31.729 31.823 -0.029 0.000 0.659 206 V HN 0.967 nan 8.190 nan 0.000 0.455 207 Q N 0.820 120.549 119.800 -0.118 0.000 2.226 207 Q HA -0.149 4.189 4.340 -0.003 0.000 0.204 207 Q C 1.457 177.353 176.000 -0.174 0.000 0.975 207 Q CA 2.247 57.983 55.803 -0.111 0.000 0.866 207 Q CB -0.539 28.152 28.738 -0.078 0.000 0.915 207 Q HN 0.907 nan 8.270 nan 0.000 0.440 208 N N -1.151 117.427 118.700 -0.204 0.000 2.322 208 N HA 0.159 4.897 4.740 -0.003 0.000 0.216 208 N C -1.221 174.106 175.510 -0.305 0.000 1.144 208 N CA -0.284 52.633 53.050 -0.222 0.000 0.830 208 N CB 0.988 39.370 38.487 -0.175 0.000 1.034 208 N HN -0.084 nan 8.380 nan 0.000 0.484 209 V N 0.224 119.930 119.914 -0.347 0.000 2.769 209 V HA 0.214 4.332 4.120 -0.003 0.000 0.312 209 V C 0.150 176.047 176.094 -0.329 0.000 1.061 209 V CA -0.718 61.437 62.300 -0.242 0.000 0.931 209 V CB 1.984 33.737 31.823 -0.117 0.000 1.010 209 V HN 0.323 nan 8.190 nan 0.000 0.433 210 H N 0.481 119.621 119.070 0.116 0.000 2.986 210 H HA 0.178 4.732 4.556 -0.003 0.000 0.267 210 H C 0.580 175.924 175.328 0.026 0.000 1.072 210 H CA 0.217 56.303 56.048 0.064 0.000 1.202 210 H CB 1.444 31.235 29.762 0.050 0.000 1.535 210 H HN 0.564 nan 8.280 nan 0.000 0.522 211 T N 1.924 116.602 114.554 0.208 0.000 2.795 211 T HA 0.413 4.761 4.350 -0.003 0.000 0.282 211 T C 0.271 174.895 174.700 -0.128 0.000 0.980 211 T CA -0.688 61.441 62.100 0.049 0.000 1.012 211 T CB 1.247 70.242 68.868 0.210 0.000 0.936 211 T HN 0.098 nan 8.240 nan 0.000 0.457 212 R N 3.058 123.186 120.500 -0.619 0.000 3.234 212 R HA 0.697 5.035 4.340 -0.003 0.000 0.223 212 R C -0.567 175.279 176.300 -0.756 0.000 1.644 212 R CA -0.815 54.789 56.100 -0.826 0.000 1.009 212 R CB 0.084 30.045 30.300 -0.564 0.000 1.959 212 R HN 0.553 nan 8.270 nan 0.000 0.534 213 L N 0.182 121.182 121.223 -0.371 0.000 2.371 213 L HA 0.497 4.834 4.340 -0.003 0.000 0.262 213 L C -0.392 176.554 176.870 0.128 0.000 1.006 213 L CA -0.697 54.041 54.840 -0.169 0.000 0.818 213 L CB 2.323 44.195 42.059 -0.311 0.000 1.354 213 L HN 0.552 nan 8.230 nan 0.000 0.415 214 N N 0.749 119.370 118.700 -0.132 0.000 2.314 214 N HA 0.587 5.325 4.740 -0.003 0.000 0.294 214 N C -1.881 173.451 175.510 -0.298 0.000 1.029 214 N CA -0.475 52.513 53.050 -0.104 0.000 0.845 214 N CB 1.558 39.924 38.487 -0.201 0.000 1.321 214 N HN 0.283 nan 8.380 nan 0.000 0.481 215 F N 3.144 123.093 119.950 -0.002 0.000 2.460 215 F HA 0.201 4.725 4.527 -0.003 0.000 0.341 215 F C 1.396 177.198 175.800 0.003 0.000 1.130 215 F CA -0.915 57.087 58.000 0.005 0.000 0.962 215 F CB 1.524 40.535 39.000 0.018 0.000 1.171 215 F HN 0.302 nan 8.300 nan 0.000 0.436 216 V N 1.704 121.685 119.914 0.111 0.000 2.343 216 V HA -0.083 4.035 4.120 -0.003 0.000 0.247 216 V C 1.241 177.406 176.094 0.118 0.000 1.051 216 V CA 0.841 63.190 62.300 0.082 0.000 1.036 216 V CB -0.868 30.975 31.823 0.033 0.000 0.654 216 V HN 0.918 nan 8.190 nan 0.000 0.451 217 R N -1.753 118.816 120.500 0.114 0.000 3.673 217 R HA -0.272 4.066 4.340 -0.003 0.000 0.551 217 R C 0.655 177.034 176.300 0.130 0.000 0.241 217 R CA 0.734 56.884 56.100 0.084 0.000 1.708 217 R CB -1.653 28.685 30.300 0.062 0.000 0.969 217 R HN 0.726 nan 8.270 nan 0.000 0.581 218 H N 0.528 119.600 119.070 0.002 0.000 2.862 218 H HA -0.124 4.430 4.556 -0.003 0.000 0.290 218 H C 0.245 175.565 175.328 -0.014 0.000 1.211 218 H CA 1.378 57.422 56.048 -0.006 0.000 1.140 218 H CB -0.668 29.089 29.762 -0.009 0.000 1.341 218 H HN 0.498 nan 8.280 nan 0.000 0.392 219 R N -0.451 120.083 120.500 0.056 0.000 3.741 219 R HA -0.216 4.122 4.340 -0.003 0.000 0.292 219 R C 0.081 176.393 176.300 0.019 0.000 1.176 219 R CA 1.372 57.490 56.100 0.030 0.000 0.794 219 R CB -1.276 29.040 30.300 0.026 0.000 1.213 219 R HN 0.660 nan 8.270 nan 0.000 0.494 220 D N -1.210 119.203 120.400 0.022 0.000 2.360 220 D HA 0.126 4.764 4.640 -0.003 0.000 0.242 220 D C -1.206 175.058 176.300 -0.061 0.000 1.184 220 D CA -1.684 52.302 54.000 -0.023 0.000 0.930 220 D CB 0.839 41.626 40.800 -0.021 0.000 1.161 220 D HN -0.152 nan 8.370 nan 0.000 0.447 221 P HA 0.076 nan 4.420 nan 0.000 0.223 221 P C 1.011 178.213 177.300 -0.163 0.000 1.151 221 P CA 0.816 63.822 63.100 -0.156 0.000 0.787 221 P CB 0.183 31.737 31.700 -0.245 0.000 0.788 222 G N -0.040 108.673 108.800 -0.145 0.000 2.598 222 G HA2 -0.072 3.886 3.960 -0.003 0.000 0.215 222 G HA3 -0.072 3.886 3.960 -0.003 0.000 0.215 222 G C 1.218 176.079 174.900 -0.064 0.000 1.131 222 G CA 0.569 45.604 45.100 -0.109 0.000 0.785 222 G HN 0.324 nan 8.290 nan 0.000 0.539 223 A N -0.042 122.750 122.820 -0.047 0.000 2.415 223 A HA 0.526 4.844 4.320 -0.003 0.000 0.248 223 A C 0.769 178.325 177.584 -0.046 0.000 1.299 223 A CA -0.578 51.445 52.037 -0.023 0.000 0.899 223 A CB -0.139 18.863 19.000 0.004 0.000 0.997 223 A HN 0.331 nan 8.150 nan 0.000 0.506 224 L N 0.803 121.992 121.223 -0.058 0.000 2.593 224 L HA 0.112 4.450 4.340 -0.003 0.000 0.287 224 L C -0.439 176.382 176.870 -0.083 0.000 1.243 224 L CA 1.045 55.851 54.840 -0.056 0.000 0.890 224 L CB 0.478 42.503 42.059 -0.056 0.000 1.134 224 L HN 0.069 nan 8.230 nan 0.000 0.502 225 V N 4.156 123.996 119.914 -0.123 0.000 2.443 225 V HA 0.362 4.480 4.120 -0.003 0.000 0.293 225 V C -0.063 175.828 176.094 -0.338 0.000 1.021 225 V CA -0.290 61.825 62.300 -0.307 0.000 0.848 225 V CB 1.647 33.143 31.823 -0.544 0.000 0.998 225 V HN 0.898 nan 8.190 nan 0.000 0.424 226 T N 2.331 116.745 114.554 -0.232 0.000 2.762 226 T HA 0.626 4.973 4.350 -0.003 0.000 0.303 226 T C -0.543 174.075 174.700 -0.136 0.000 0.977 226 T CA -0.423 61.624 62.100 -0.089 0.000 0.961 226 T CB -0.085 68.773 68.868 -0.017 0.000 0.944 226 T HN 0.329 nan 8.240 nan 0.000 0.481 227 Y N 1.338 121.612 120.300 -0.044 0.000 2.316 227 Y HA 0.587 5.135 4.550 -0.003 0.000 0.324 227 Y C 1.078 176.912 175.900 -0.109 0.000 1.267 227 Y CA -1.130 56.938 58.100 -0.055 0.000 1.311 227 Y CB 0.888 39.338 38.460 -0.017 0.000 1.267 227 Y HN 0.597 nan 8.280 nan 0.000 0.516 228 S N -0.510 115.217 115.700 0.045 0.000 2.704 228 S HA 0.900 5.368 4.470 -0.003 0.000 0.305 228 S C -0.027 174.528 174.600 -0.076 0.000 1.107 228 S CA -0.360 57.771 58.200 -0.114 0.000 0.993 228 S CB 1.833 64.897 63.200 -0.228 0.000 1.110 228 S HN 1.001 nan 8.310 nan 0.000 0.534 229 G N -0.492 108.212 108.800 -0.160 0.000 2.606 229 G HA2 0.740 4.698 3.960 -0.003 0.000 0.300 229 G HA3 0.740 4.698 3.960 -0.003 0.000 0.300 229 G C -2.028 172.844 174.900 -0.046 0.000 1.360 229 G CA -0.213 44.868 45.100 -0.033 0.000 0.783 229 G HN 0.998 nan 8.290 nan 0.000 0.484 230 A N -1.393 121.482 122.820 0.092 0.000 2.547 230 A HA 1.012 5.330 4.320 -0.003 0.000 0.297 230 A C -0.455 177.242 177.584 0.188 0.000 1.056 230 A CA 0.220 52.324 52.037 0.113 0.000 0.688 230 A CB 1.445 20.546 19.000 0.169 0.000 1.282 230 A HN 2.390 nan 8.150 nan 0.000 0.400 231 A N 0.773 123.729 122.820 0.226 0.000 2.469 231 A HA 0.813 5.130 4.320 -0.003 0.000 0.299 231 A C -0.856 176.862 177.584 0.223 0.000 1.098 231 A CA -0.548 51.647 52.037 0.262 0.000 0.737 231 A CB 1.373 20.575 19.000 0.336 0.000 1.312 231 A HN 1.498 nan 8.150 nan 0.000 0.414 232 V N 1.424 121.439 119.914 0.168 0.000 2.532 232 V HA 0.468 4.586 4.120 -0.003 0.000 0.295 232 V C -0.404 175.750 176.094 0.100 0.000 1.041 232 V CA -0.457 61.921 62.300 0.130 0.000 0.926 232 V CB 1.066 32.949 31.823 0.101 0.000 0.992 232 V HN 0.713 nan 8.190 nan 0.000 0.457 233 L N 3.580 124.842 121.223 0.065 0.000 2.375 233 L HA 0.471 4.809 4.340 -0.003 0.000 0.268 233 L C 1.336 178.217 176.870 0.019 0.000 1.058 233 L CA 0.034 54.888 54.840 0.024 0.000 0.803 233 L CB 0.702 42.741 42.059 -0.033 0.000 1.212 233 L HN 0.530 nan 8.230 nan 0.000 0.451 234 K N 0.193 120.598 120.400 0.009 0.000 2.062 234 K HA -0.082 4.236 4.320 -0.003 0.000 0.205 234 K C 1.631 178.232 176.600 0.002 0.000 1.051 234 K CA 1.405 57.698 56.287 0.009 0.000 0.941 234 K CB -0.080 32.424 32.500 0.006 0.000 0.719 234 K HN 0.755 nan 8.250 nan 0.000 0.440 235 S N 0.841 116.534 115.700 -0.012 0.000 2.711 235 S HA -0.038 4.430 4.470 -0.003 0.000 0.237 235 S C 0.806 175.401 174.600 -0.008 0.000 0.971 235 S CA -0.117 58.075 58.200 -0.014 0.000 0.964 235 S CB -0.287 62.895 63.200 -0.031 0.000 0.775 235 S HN 0.118 nan 8.310 nan 0.000 0.540 236 S N 0.001 115.701 115.700 0.001 0.000 2.596 236 S HA 0.254 4.721 4.470 -0.003 0.000 0.260 236 S C 0.843 175.452 174.600 0.017 0.000 1.336 236 S CA -0.369 57.838 58.200 0.012 0.000 0.993 236 S CB 0.703 63.919 63.200 0.027 0.000 0.923 236 S HN 0.459 nan 8.310 nan 0.000 0.567 237 Q N 0.892 120.705 119.800 0.022 0.000 2.279 237 Q HA 0.218 4.556 4.340 -0.003 0.000 0.261 237 Q C -0.545 175.472 176.000 0.028 0.000 0.796 237 Q CA 0.399 56.215 55.803 0.022 0.000 0.971 237 Q CB -0.005 28.744 28.738 0.019 0.000 1.179 237 Q HN 0.728 nan 8.270 nan 0.000 0.505 238 N N 0.854 119.576 118.700 0.036 0.000 3.114 238 N HA 0.183 4.921 4.740 -0.003 0.000 0.289 238 N C 0.324 175.871 175.510 0.061 0.000 1.519 238 N CA -0.048 53.029 53.050 0.046 0.000 1.026 238 N CB 0.891 39.407 38.487 0.049 0.000 1.306 238 N HN -0.059 nan 8.380 nan 0.000 0.495 239 K N -0.289 120.144 120.400 0.055 0.000 2.305 239 K HA -0.055 4.263 4.320 -0.003 0.000 0.199 239 K C 0.948 177.591 176.600 0.072 0.000 1.047 239 K CA 0.547 56.871 56.287 0.062 0.000 0.976 239 K CB 0.256 32.784 32.500 0.047 0.000 0.765 239 K HN 0.249 nan 8.250 nan 0.000 0.474 240 D N 1.821 122.261 120.400 0.066 0.000 2.117 240 D HA -0.175 4.463 4.640 -0.003 0.000 0.198 240 D C 1.698 178.060 176.300 0.104 0.000 0.982 240 D CA 1.265 55.307 54.000 0.070 0.000 0.828 240 D CB 0.297 41.129 40.800 0.053 0.000 0.967 240 D HN 0.419 nan 8.370 nan 0.000 0.464 241 E N -0.460 119.815 120.200 0.124 0.000 2.276 241 E HA 0.129 4.477 4.350 -0.003 0.000 0.193 241 E C 1.999 178.751 176.600 0.254 0.000 0.983 241 E CA 0.586 57.108 56.400 0.203 0.000 0.861 241 E CB -0.097 29.717 29.700 0.190 0.000 0.817 241 E HN 0.152 nan 8.360 nan 0.000 0.485 242 A N 2.255 125.181 122.820 0.176 0.000 1.897 242 A HA -0.109 4.209 4.320 -0.003 0.000 0.215 242 A C 2.102 179.800 177.584 0.190 0.000 1.181 242 A CA 1.342 53.489 52.037 0.183 0.000 0.620 242 A CB -0.270 18.806 19.000 0.128 0.000 0.821 242 A HN 0.101 nan 8.150 nan 0.000 0.443 243 K N -0.415 120.067 120.400 0.138 0.000 2.148 243 K HA -0.079 4.239 4.320 -0.003 0.000 0.204 243 K C 2.059 178.726 176.600 0.112 0.000 1.050 243 K CA 1.390 57.738 56.287 0.102 0.000 0.942 243 K CB -0.088 32.458 32.500 0.075 0.000 0.724 243 K HN 0.390 nan 8.250 nan 0.000 0.446 244 K N 0.091 120.589 120.400 0.164 0.000 2.217 244 K HA -0.093 4.225 4.320 -0.003 0.000 0.202 244 K C 1.833 178.603 176.600 0.284 0.000 1.051 244 K CA 0.652 57.062 56.287 0.205 0.000 0.952 244 K CB 0.009 32.645 32.500 0.227 0.000 0.736 244 K HN 0.015 nan 8.250 nan 0.000 0.453 245 F N 0.707 120.694 119.950 0.061 0.000 2.098 245 F HA -0.123 4.402 4.527 -0.003 0.000 0.294 245 F C 1.576 177.337 175.800 -0.064 0.000 1.107 245 F CA 1.059 58.930 58.000 -0.214 0.000 1.234 245 F CB -0.465 38.162 39.000 -0.621 0.000 1.002 245 F HN -0.269 nan 8.300 nan 0.000 0.472 246 V N 0.833 120.609 119.914 -0.229 0.000 2.867 246 V HA -0.210 3.908 4.120 -0.003 0.000 0.260 246 V C 2.568 178.544 176.094 -0.197 0.000 1.099 246 V CA 1.450 63.568 62.300 -0.303 0.000 1.122 246 V CB -1.800 29.980 31.823 -0.071 0.000 0.708 246 V HN 0.495 nan 8.190 nan 0.000 0.490 247 A N -0.375 122.402 122.820 -0.071 0.000 2.021 247 A HA -0.028 4.289 4.320 -0.003 0.000 0.216 247 A C 1.973 179.551 177.584 -0.009 0.000 1.163 247 A CA 1.006 53.032 52.037 -0.020 0.000 0.676 247 A CB -0.440 18.588 19.000 0.047 0.000 0.818 247 A HN 0.524 nan 8.150 nan 0.000 0.453 248 F N 1.003 120.876 119.950 -0.129 0.000 2.128 248 F HA -0.023 4.502 4.527 -0.003 0.000 0.295 248 F C 1.609 177.300 175.800 -0.182 0.000 1.100 248 F CA 1.390 59.341 58.000 -0.081 0.000 1.260 248 F CB -0.461 38.569 39.000 0.050 0.000 1.009 248 F HN 0.096 nan 8.300 nan 0.000 0.476 249 L N 0.223 120.939 121.223 -0.846 0.000 2.353 249 L HA -0.092 4.246 4.340 -0.003 0.000 0.220 249 L C 2.374 178.975 176.870 -0.448 0.000 1.133 249 L CA 0.952 55.283 54.840 -0.848 0.000 0.798 249 L CB -1.049 40.547 42.059 -0.772 0.000 0.922 249 L HN 0.363 nan 8.230 nan 0.000 0.445 250 A N -0.422 122.212 122.820 -0.308 0.000 2.252 250 A HA 0.348 4.666 4.320 -0.003 0.000 0.213 250 A C 1.319 178.822 177.584 -0.135 0.000 1.188 250 A CA 0.437 52.375 52.037 -0.166 0.000 0.863 250 A CB -0.200 18.736 19.000 -0.107 0.000 0.893 250 A HN 0.311 nan 8.150 nan 0.000 0.495 251 G N -0.734 107.974 108.800 -0.154 0.000 2.588 251 G HA2 0.358 4.316 3.960 -0.003 0.000 0.281 251 G HA3 0.358 4.316 3.960 -0.003 0.000 0.281 251 G C 0.567 175.416 174.900 -0.085 0.000 1.236 251 G CA -0.288 44.761 45.100 -0.086 0.000 0.969 251 G HN 0.258 nan 8.290 nan 0.000 0.504 252 K N -0.525 119.854 120.400 -0.034 0.000 2.057 252 K HA -0.060 4.258 4.320 -0.003 0.000 0.207 252 K C 2.127 178.737 176.600 0.017 0.000 1.049 252 K CA 1.237 57.525 56.287 0.001 0.000 0.931 252 K CB 0.098 32.612 32.500 0.024 0.000 0.714 252 K HN 0.329 nan 8.250 nan 0.000 0.440 253 E N -0.300 119.935 120.200 0.059 0.000 2.358 253 E HA -0.037 4.311 4.350 -0.003 0.000 0.195 253 E C 1.968 178.633 176.600 0.107 0.000 1.010 253 E CA 0.696 57.171 56.400 0.126 0.000 0.856 253 E CB 0.157 29.987 29.700 0.217 0.000 0.795 253 E HN 0.443 nan 8.360 nan 0.000 0.504 254 G N 0.862 109.552 108.800 -0.184 0.000 2.411 254 G HA2 -0.182 3.776 3.960 -0.003 0.000 0.213 254 G HA3 -0.182 3.776 3.960 -0.003 0.000 0.213 254 G C 1.523 176.208 174.900 -0.359 0.000 1.166 254 G CA -0.015 44.628 45.100 -0.760 0.000 0.802 254 G HN 0.080 nan 8.290 nan 0.000 0.533 255 Q N 0.675 120.343 119.800 -0.220 0.000 2.030 255 Q HA -0.081 4.257 4.340 -0.003 0.000 0.204 255 Q C 2.753 178.729 176.000 -0.040 0.000 0.986 255 Q CA 1.149 56.889 55.803 -0.105 0.000 0.843 255 Q CB -0.355 28.351 28.738 -0.053 0.000 0.904 255 Q HN 0.451 nan 8.270 nan 0.000 0.420 256 R N 0.481 120.974 120.500 -0.012 0.000 2.083 256 R HA -0.117 4.221 4.340 -0.003 0.000 0.237 256 R C 2.294 178.617 176.300 0.038 0.000 1.137 256 R CA 1.318 57.430 56.100 0.021 0.000 0.951 256 R CB -0.585 29.735 30.300 0.034 0.000 0.851 256 R HN 0.249 nan 8.270 nan 0.000 0.434 257 A N 0.966 123.818 122.820 0.054 0.000 2.084 257 A HA -0.167 4.151 4.320 -0.003 0.000 0.221 257 A C 2.022 179.654 177.584 0.080 0.000 1.161 257 A CA 1.205 53.297 52.037 0.093 0.000 0.653 257 A CB -0.281 18.823 19.000 0.173 0.000 0.802 257 A HN 0.266 nan 8.150 nan 0.000 0.457 258 L N -1.802 119.450 121.223 0.049 0.000 2.189 258 L HA 0.124 4.462 4.340 -0.003 0.000 0.199 258 L C 2.221 179.132 176.870 0.068 0.000 1.074 258 L CA 2.313 57.186 54.840 0.056 0.000 0.783 258 L CB -0.678 41.400 42.059 0.032 0.000 0.955 258 L HN 0.211 nan 8.230 nan 0.000 0.460 259 T N -0.717 113.871 114.554 0.056 0.000 3.308 259 T HA 0.134 4.482 4.350 -0.003 0.000 0.255 259 T C 1.072 175.885 174.700 0.189 0.000 1.162 259 T CA 0.773 62.929 62.100 0.092 0.000 1.031 259 T CB -0.348 68.542 68.868 0.036 0.000 0.973 259 T HN 0.471 nan 8.240 nan 0.000 0.544 260 A N -0.657 122.251 122.820 0.146 0.000 2.469 260 A HA 0.543 4.861 4.320 -0.003 0.000 0.245 260 A C 1.497 179.131 177.584 0.084 0.000 1.221 260 A CA -0.041 52.029 52.037 0.055 0.000 0.946 260 A CB 0.730 19.735 19.000 0.008 0.000 1.049 260 A HN 0.447 nan 8.150 nan 0.000 0.529 261 V N -1.398 118.658 119.914 0.236 0.000 3.408 261 V HA 0.313 4.431 4.120 -0.003 0.000 0.263 261 V C 0.186 176.439 176.094 0.263 0.000 1.503 261 V CA 0.340 62.768 62.300 0.213 0.000 1.046 261 V CB 0.408 32.293 31.823 0.104 0.000 0.851 261 V HN 0.298 nan 8.190 nan 0.000 0.435 262 R N 0.865 121.476 120.500 0.185 0.000 2.513 262 R HA 0.702 5.040 4.340 -0.003 0.000 0.301 262 R C 0.195 176.185 176.300 -0.518 0.000 0.968 262 R CA 0.192 56.194 56.100 -0.164 0.000 0.872 262 R CB 1.579 31.780 30.300 -0.165 0.000 1.177 262 R HN 0.154 nan 8.270 nan 0.000 0.444 263 A N 3.038 125.234 122.820 -1.040 0.000 2.478 263 A HA 0.044 4.362 4.320 -0.003 0.000 0.239 263 A C 0.013 177.334 177.584 -0.439 0.000 1.480 263 A CA 0.146 51.487 52.037 -1.161 0.000 1.308 263 A CB -0.718 17.753 19.000 -0.881 0.000 0.899 263 A HN 0.572 nan 8.150 nan 0.000 0.600 264 E N 0.178 120.186 120.200 -0.320 0.000 2.167 264 E HA 0.416 4.764 4.350 -0.003 0.000 0.284 264 E C -1.009 175.542 176.600 -0.081 0.000 1.016 264 E CA -0.484 55.831 56.400 -0.142 0.000 0.817 264 E CB 0.112 29.723 29.700 -0.149 0.000 1.080 264 E HN 0.428 nan 8.360 nan 0.000 0.397 265 Y N 5.068 125.328 120.300 -0.067 0.000 2.620 265 Y HA 0.137 4.685 4.550 -0.004 0.000 0.330 265 Y C -1.751 174.137 175.900 -0.020 0.000 1.186 265 Y CA -1.465 56.615 58.100 -0.033 0.000 1.467 265 Y CB 0.242 38.688 38.460 -0.024 0.000 1.262 265 Y HN 0.492 nan 8.280 nan 0.000 0.550 266 P HA 0.179 nan 4.420 nan 0.000 0.284 266 P C 0.030 177.395 177.300 0.109 0.000 1.253 266 P CA -0.206 62.942 63.100 0.080 0.000 0.800 266 P CB 0.957 32.683 31.700 0.044 0.000 0.961 267 L N 0.968 122.248 121.223 0.095 0.000 2.416 267 L HA 0.148 4.486 4.340 -0.003 0.000 0.216 267 L C 0.844 177.763 176.870 0.082 0.000 1.098 267 L CA 0.412 55.314 54.840 0.104 0.000 0.840 267 L CB -0.329 41.796 42.059 0.111 0.000 0.981 267 L HN 0.380 nan 8.230 nan 0.000 0.462 268 N N 1.670 120.411 118.700 0.068 0.000 2.401 268 N HA 0.079 4.817 4.740 -0.003 0.000 0.255 268 N C -1.506 174.083 175.510 0.131 0.000 1.110 268 N CA -1.538 51.563 53.050 0.085 0.000 0.949 268 N CB 0.945 39.459 38.487 0.044 0.000 1.110 268 N HN -0.089 nan 8.380 nan 0.000 0.490 269 P HA -0.108 nan 4.420 nan 0.000 0.236 269 P C -0.466 176.842 177.300 0.013 0.000 1.172 269 P CA 1.077 64.234 63.100 0.094 0.000 0.759 269 P CB 0.072 31.807 31.700 0.058 0.000 0.843 270 H N -1.037 118.037 119.070 0.006 0.000 2.550 270 H HA 0.334 4.888 4.556 -0.003 0.000 0.304 270 H C -0.025 175.305 175.328 0.003 0.000 1.086 270 H CA -0.323 55.728 56.048 0.005 0.000 1.089 270 H CB -0.215 29.550 29.762 0.005 0.000 1.528 270 H HN -0.090 nan 8.280 nan 0.000 0.539 271 V N 0.733 120.696 119.914 0.083 0.000 2.709 271 V HA 0.289 4.407 4.120 -0.003 0.000 0.308 271 V C -0.333 175.773 176.094 0.020 0.000 1.062 271 V CA -1.038 61.291 62.300 0.049 0.000 0.901 271 V CB 2.800 34.648 31.823 0.041 0.000 1.003 271 V HN -0.054 nan 8.190 nan 0.000 0.425 272 V N 2.872 122.792 119.914 0.011 0.000 2.347 272 V HA 0.370 4.488 4.120 -0.003 0.000 0.280 272 V C 0.620 176.709 176.094 -0.009 0.000 1.021 272 V CA -0.280 62.017 62.300 -0.005 0.000 0.847 272 V CB 1.616 33.434 31.823 -0.009 0.000 0.990 272 V HN 0.946 nan 8.190 nan 0.000 0.444 273 S N 3.338 119.027 115.700 -0.018 0.000 2.549 273 S HA 0.010 4.478 4.470 -0.003 0.000 0.286 273 S C 1.327 175.918 174.600 -0.015 0.000 1.314 273 S CA 0.128 58.325 58.200 -0.005 0.000 1.062 273 S CB 0.850 64.018 63.200 -0.054 0.000 0.865 273 S HN 0.861 nan 8.310 nan 0.000 0.498 274 T N 5.082 119.622 114.554 -0.022 0.000 3.160 274 T HA 0.195 4.543 4.350 -0.003 0.000 0.257 274 T C -0.326 174.156 174.700 -0.363 0.000 1.147 274 T CA 0.617 62.605 62.100 -0.186 0.000 1.064 274 T CB -0.384 68.339 68.868 -0.243 0.000 0.949 274 T HN 0.496 nan 8.240 nan 0.000 0.526 275 F N 1.198 121.050 119.950 -0.163 0.000 2.541 275 F HA 0.436 4.961 4.527 -0.004 0.000 0.331 275 F C 0.649 176.314 175.800 -0.225 0.000 1.057 275 F CA -1.533 56.327 58.000 -0.234 0.000 0.975 275 F CB 0.753 39.489 39.000 -0.440 0.000 1.246 275 F HN -0.279 nan 8.300 nan 0.000 0.484 276 N N 3.145 121.861 118.700 0.027 0.000 2.739 276 N HA 0.224 4.962 4.740 -0.003 0.000 0.266 276 N C -1.201 174.300 175.510 -0.014 0.000 1.168 276 N CA 0.203 53.278 53.050 0.042 0.000 1.055 276 N CB -0.044 38.532 38.487 0.148 0.000 1.393 276 N HN 0.362 nan 8.380 nan 0.000 0.514 277 L N 1.693 122.843 121.223 -0.122 0.000 2.333 277 L HA 0.333 4.671 4.340 -0.003 0.000 0.280 277 L C 0.953 177.769 176.870 -0.090 0.000 1.004 277 L CA -0.881 53.821 54.840 -0.230 0.000 0.820 277 L CB 1.657 43.346 42.059 -0.617 0.000 1.247 277 L HN 0.362 nan 8.230 nan 0.000 0.416 278 E N 3.468 123.668 120.200 -0.001 0.000 2.369 278 E HA 0.374 4.722 4.350 -0.003 0.000 0.255 278 E C -2.502 174.155 176.600 0.095 0.000 1.172 278 E CA -2.041 54.371 56.400 0.019 0.000 0.932 278 E CB 0.120 29.803 29.700 -0.029 0.000 1.040 278 E HN 0.237 nan 8.360 nan 0.000 0.454 279 P HA -0.025 nan 4.420 nan 0.000 0.262 279 P C 0.477 177.832 177.300 0.092 0.000 1.182 279 P CA 0.269 63.410 63.100 0.068 0.000 0.761 279 P CB 0.355 32.068 31.700 0.022 0.000 0.795 280 I N 2.529 123.178 120.570 0.133 0.000 2.185 280 I HA -0.358 3.810 4.170 -0.003 0.000 0.246 280 I C 2.148 178.257 176.117 -0.013 0.000 1.088 280 I CA 1.947 63.275 61.300 0.046 0.000 1.347 280 I CB -0.716 37.322 38.000 0.062 0.000 1.041 280 I HN 0.412 nan 8.210 nan 0.000 0.415 281 A N 0.779 123.607 122.820 0.014 0.000 2.032 281 A HA -0.221 4.097 4.320 -0.003 0.000 0.221 281 A C 2.182 179.751 177.584 -0.024 0.000 1.165 281 A CA 1.593 53.630 52.037 -0.001 0.000 0.645 281 A CB -0.361 18.642 19.000 0.004 0.000 0.807 281 A HN 0.309 nan 8.150 nan 0.000 0.453 282 K N -0.188 120.195 120.400 -0.028 0.000 2.288 282 K HA 0.111 4.429 4.320 -0.003 0.000 0.201 282 K C 1.637 178.199 176.600 -0.064 0.000 1.048 282 K CA 0.495 56.755 56.287 -0.046 0.000 0.956 282 K CB -0.463 32.011 32.500 -0.044 0.000 0.746 282 K HN 0.558 nan 8.250 nan 0.000 0.461 283 L N 0.926 122.100 121.223 -0.080 0.000 2.201 283 L HA -0.081 4.257 4.340 -0.003 0.000 0.212 283 L C 0.132 176.979 176.870 -0.038 0.000 1.105 283 L CA 0.600 55.391 54.840 -0.083 0.000 0.775 283 L CB -0.548 41.404 42.059 -0.177 0.000 0.913 283 L HN 0.310 nan 8.230 nan 0.000 0.440 284 E N -0.280 119.893 120.200 -0.045 0.000 2.252 284 E HA -0.208 4.139 4.350 -0.003 0.000 0.218 284 E C 0.280 176.870 176.600 -0.017 0.000 1.253 284 E CA 0.049 56.427 56.400 -0.038 0.000 0.705 284 E CB -1.008 28.652 29.700 -0.067 0.000 1.172 284 E HN 0.507 nan 8.360 nan 0.000 0.369 285 A N 1.809 124.620 122.820 -0.015 0.000 2.466 285 A HA 0.332 4.650 4.320 -0.003 0.000 0.238 285 A C -1.754 175.841 177.584 0.018 0.000 1.074 285 A CA -0.807 51.227 52.037 -0.005 0.000 0.774 285 A CB 0.172 19.166 19.000 -0.011 0.000 1.015 285 A HN 0.099 nan 8.150 nan 0.000 0.498 286 P HA 0.145 nan 4.420 nan 0.000 0.282 286 P C -0.830 176.492 177.300 0.037 0.000 1.274 286 P CA -0.319 62.790 63.100 0.015 0.000 0.770 286 P CB 0.910 32.604 31.700 -0.009 0.000 0.867 287 Q N 3.540 123.360 119.800 0.034 0.000 2.371 287 Q HA 0.159 4.497 4.340 -0.003 0.000 0.254 287 Q C -1.033 174.987 176.000 0.034 0.000 1.264 287 Q CA 0.426 56.253 55.803 0.041 0.000 0.904 287 Q CB -0.892 27.861 28.738 0.024 0.000 1.507 287 Q HN 0.205 nan 8.270 nan 0.000 0.495 288 V N 3.532 123.477 119.914 0.052 0.000 2.555 288 V HA 0.517 4.635 4.120 -0.003 0.000 0.302 288 V C 0.023 176.145 176.094 0.046 0.000 1.038 288 V CA -0.543 61.781 62.300 0.040 0.000 0.887 288 V CB 1.803 33.648 31.823 0.035 0.000 0.991 288 V HN 0.842 nan 8.190 nan 0.000 0.434 289 S N 3.602 119.321 115.700 0.033 0.000 2.603 289 S HA 0.713 5.181 4.470 -0.003 0.000 0.268 289 S C 0.461 175.081 174.600 0.034 0.000 1.317 289 S CA -0.068 58.152 58.200 0.033 0.000 1.012 289 S CB 1.230 64.447 63.200 0.029 0.000 0.926 289 S HN 1.500 nan 8.310 nan 0.000 0.539 290 A N 1.872 124.711 122.820 0.031 0.000 2.577 290 A HA 0.375 4.693 4.320 -0.003 0.000 0.233 290 A C 0.723 178.319 177.584 0.018 0.000 1.076 290 A CA 0.092 52.139 52.037 0.017 0.000 0.767 290 A CB -0.776 18.223 19.000 -0.002 0.000 1.017 290 A HN 0.882 nan 8.150 nan 0.000 0.511 291 T N 1.398 115.960 114.554 0.013 0.000 2.845 291 T HA 0.541 4.889 4.350 -0.003 0.000 0.288 291 T C 0.579 175.289 174.700 0.017 0.000 0.980 291 T CA 0.359 62.470 62.100 0.018 0.000 1.071 291 T CB 0.885 69.764 68.868 0.018 0.000 0.941 291 T HN 0.977 nan 8.240 nan 0.000 0.487 292 T N -0.786 113.783 114.554 0.025 0.000 2.945 292 T HA 0.439 4.787 4.350 -0.003 0.000 0.286 292 T C 1.448 176.166 174.700 0.031 0.000 1.025 292 T CA -0.907 61.209 62.100 0.026 0.000 1.039 292 T CB 1.065 69.951 68.868 0.029 0.000 1.068 292 T HN 0.158 nan 8.240 nan 0.000 0.497 293 V N 1.479 121.410 119.914 0.028 0.000 2.343 293 V HA -0.128 3.990 4.120 -0.003 0.000 0.247 293 V C 2.876 178.993 176.094 0.039 0.000 1.051 293 V CA 2.067 64.385 62.300 0.030 0.000 1.036 293 V CB -1.062 30.776 31.823 0.024 0.000 0.654 293 V HN 1.004 nan 8.190 nan 0.000 0.451 294 S N -0.966 114.758 115.700 0.040 0.000 2.481 294 S HA -0.135 4.333 4.470 -0.003 0.000 0.231 294 S C 1.915 176.565 174.600 0.084 0.000 0.996 294 S CA 0.961 59.190 58.200 0.050 0.000 0.942 294 S CB -0.153 63.067 63.200 0.032 0.000 0.768 294 S HN 0.670 nan 8.310 nan 0.000 0.520 295 E N 0.542 120.790 120.200 0.079 0.000 2.158 295 E HA -0.057 4.291 4.350 -0.003 0.000 0.191 295 E C 1.943 178.591 176.600 0.080 0.000 0.982 295 E CA 0.754 57.217 56.400 0.105 0.000 0.823 295 E CB 0.128 29.869 29.700 0.069 0.000 0.766 295 E HN 0.223 nan 8.360 nan 0.000 0.468 296 K N 0.733 121.166 120.400 0.056 0.000 1.984 296 K HA -0.174 4.144 4.320 -0.003 0.000 0.209 296 K C 2.007 178.635 176.600 0.047 0.000 1.046 296 K CA 1.311 57.622 56.287 0.039 0.000 0.934 296 K CB -0.122 32.400 32.500 0.037 0.000 0.717 296 K HN -0.085 nan 8.250 nan 0.000 0.438 297 E N 0.022 120.260 120.200 0.063 0.000 2.130 297 E HA -0.271 4.077 4.350 -0.003 0.000 0.196 297 E C 1.924 178.587 176.600 0.106 0.000 0.998 297 E CA 1.696 58.138 56.400 0.070 0.000 0.806 297 E CB -0.218 29.520 29.700 0.064 0.000 0.738 297 E HN 0.428 nan 8.360 nan 0.000 0.459 298 H N -0.507 118.573 119.070 0.016 0.000 2.363 298 H HA 0.161 4.715 4.556 -0.003 0.000 0.301 298 H C 1.687 177.025 175.328 0.018 0.000 1.074 298 H CA 2.061 58.117 56.048 0.014 0.000 1.354 298 H CB -0.561 29.207 29.762 0.011 0.000 1.397 298 H HN 0.184 nan 8.280 nan 0.000 0.516 299 A N -0.595 122.092 122.820 -0.220 0.000 2.015 299 A HA -0.085 4.233 4.320 -0.003 0.000 0.219 299 A C 2.380 179.904 177.584 -0.099 0.000 1.163 299 A CA 1.685 53.569 52.037 -0.255 0.000 0.646 299 A CB -0.747 18.164 19.000 -0.149 0.000 0.806 299 A HN 0.555 nan 8.150 nan 0.000 0.448 300 T N -0.792 113.745 114.554 -0.027 0.000 2.942 300 T HA -0.059 4.289 4.350 -0.003 0.000 0.265 300 T C 2.045 176.754 174.700 0.014 0.000 1.062 300 T CA 1.410 63.517 62.100 0.012 0.000 1.139 300 T CB -0.129 68.756 68.868 0.029 0.000 0.883 300 T HN 0.497 nan 8.240 nan 0.000 0.468 301 R N 1.329 121.843 120.500 0.023 0.000 2.075 301 R HA 0.131 4.469 4.340 -0.003 0.000 0.232 301 R C 2.130 178.445 176.300 0.025 0.000 1.126 301 R CA 1.242 57.369 56.100 0.046 0.000 0.963 301 R CB -0.911 29.454 30.300 0.108 0.000 0.858 301 R HN 0.351 nan 8.270 nan 0.000 0.435 302 L N 0.050 121.263 121.223 -0.016 0.000 2.191 302 L HA -0.145 4.193 4.340 -0.003 0.000 0.212 302 L C 2.179 179.042 176.870 -0.013 0.000 1.103 302 L CA 0.921 55.745 54.840 -0.026 0.000 0.769 302 L CB -0.379 41.620 42.059 -0.101 0.000 0.908 302 L HN 0.246 nan 8.230 nan 0.000 0.438 303 L N -0.532 120.689 121.223 -0.003 0.000 2.007 303 L HA -0.167 4.171 4.340 -0.003 0.000 0.205 303 L C 2.579 179.453 176.870 0.006 0.000 1.073 303 L CA 1.313 56.164 54.840 0.019 0.000 0.744 303 L CB -0.459 41.631 42.059 0.052 0.000 0.898 303 L HN 0.255 nan 8.230 nan 0.000 0.435 304 E N -0.040 120.166 120.200 0.010 0.000 2.049 304 E HA -0.348 4.000 4.350 -0.003 0.000 0.198 304 E C 2.066 178.665 176.600 -0.001 0.000 1.007 304 E CA 1.450 57.853 56.400 0.005 0.000 0.809 304 E CB -0.291 29.415 29.700 0.011 0.000 0.749 304 E HN 0.450 nan 8.360 nan 0.000 0.450 305 Q N 0.356 120.158 119.800 0.004 0.000 2.368 305 Q HA -0.149 4.189 4.340 -0.003 0.000 0.210 305 Q C 1.748 177.741 176.000 -0.011 0.000 0.982 305 Q CA 1.224 57.029 55.803 0.003 0.000 0.884 305 Q CB 0.003 28.751 28.738 0.017 0.000 0.933 305 Q HN 0.288 nan 8.270 nan 0.000 0.460 306 A N -1.074 121.734 122.820 -0.021 0.000 2.169 306 A HA 0.364 4.682 4.320 -0.003 0.000 0.210 306 A C 1.492 179.042 177.584 -0.057 0.000 1.168 306 A CA 0.802 52.812 52.037 -0.045 0.000 0.813 306 A CB 0.265 19.230 19.000 -0.059 0.000 0.861 306 A HN 0.559 nan 8.150 nan 0.000 0.481 307 G N -1.610 107.166 108.800 -0.040 0.000 2.184 307 G HA2 -0.200 3.758 3.960 -0.003 0.000 0.206 307 G HA3 -0.200 3.758 3.960 -0.003 0.000 0.206 307 G C 0.442 175.319 174.900 -0.038 0.000 0.995 307 G CA 0.212 45.286 45.100 -0.042 0.000 0.651 307 G HN 0.297 nan 8.290 nan 0.000 0.511 308 M N 0.620 120.201 119.600 -0.032 0.000 2.854 308 M HA 0.433 4.911 4.480 -0.003 0.000 0.251 308 M C 0.418 176.715 176.300 -0.006 0.000 1.301 308 M CA 0.527 55.816 55.300 -0.018 0.000 1.059 308 M CB 0.334 32.927 32.600 -0.012 0.000 1.419 308 M HN 0.308 nan 8.290 nan 0.000 0.467 309 K N 0.000 120.394 120.400 -0.010 0.000 2.780 309 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 309 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 309 K CB 0.000 32.505 32.500 0.008 0.000 1.064 309 K HN 0.000 nan 8.250 nan 0.000 0.543