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 1ba0_1_A DATA FIRST_RESID 4 DATA SEQUENCE GPAVGIDLGT TYSCVGVFQH GKVEIIANDQ GNRTTPSYVA FTDTERLIGD DATA SEQUENCE AAKNQVAMNP TNTVFDAKRL IGRRFDDAVV QSDMKHWPFM VVNDAGRPKV DATA SEQUENCE QVEYKGETKS FYPEEVSSMV LTKMKEIAEA YLGKTVTNAV VTVPAYFNDS DATA SEQUENCE QRQATKDAGT IAGLNVLRII NEPTAAAIAY GLDKKVGAER NVLIFDLGGG DATA SEQUENCE TFKVSILTIE DGIFEVKSTA GDTHLGGEDF DNRMVNHFIA EFKRKHKKDI DATA SEQUENCE SENKRAVRRL RTACERAKRT LSSSTQASIE IDSLYEGIDF YTSITRARFE DATA SEQUENCE ELNADLFRGT LDPVEKALRD AKLDKSQIHD IVLVGGSTRI PKIQKLLQDF DATA SEQUENCE FNGKELNKSI NPDEAVAYGA AVQAAILS 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 4 G C 0.000 174.896 174.900 -0.007 0.000 0.946 4 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 5 P HA 0.572 nan 4.420 nan 0.000 0.270 5 P C -0.262 177.045 177.300 0.012 0.000 1.227 5 P CA 0.433 63.536 63.100 0.005 0.000 0.788 5 P CB 0.980 32.685 31.700 0.009 0.000 0.926 6 A N 0.956 123.784 122.820 0.013 0.000 2.316 6 A HA 0.541 4.859 4.320 -0.002 0.000 0.284 6 A C 0.257 177.850 177.584 0.015 0.000 1.115 6 A CA -0.530 51.511 52.037 0.008 0.000 0.812 6 A CB 0.536 19.534 19.000 -0.003 0.000 1.064 6 A HN 0.509 nan 8.150 nan 0.000 0.489 7 V N -0.447 119.473 119.914 0.011 0.000 2.881 7 V HA 0.936 5.055 4.120 -0.002 0.000 0.316 7 V C 0.294 176.388 176.094 0.000 0.000 1.070 7 V CA -0.184 62.123 62.300 0.011 0.000 0.976 7 V CB 1.529 33.361 31.823 0.016 0.000 1.038 7 V HN 1.297 nan 8.190 nan 0.000 0.446 8 G N 2.622 111.420 108.800 -0.003 0.000 2.368 8 G HA2 0.704 4.663 3.960 -0.002 0.000 0.320 8 G HA3 0.704 4.663 3.960 -0.002 0.000 0.320 8 G C -0.910 173.989 174.900 -0.001 0.000 1.158 8 G CA -0.659 44.437 45.100 -0.006 0.000 0.912 8 G HN 0.797 nan 8.290 nan 0.000 0.456 9 I N 1.853 122.423 120.570 -0.000 0.000 2.436 9 I HA 0.218 4.387 4.170 -0.002 0.000 0.289 9 I C -1.147 174.973 176.117 0.006 0.000 1.010 9 I CA -0.869 60.434 61.300 0.005 0.000 1.098 9 I CB 2.473 40.476 38.000 0.005 0.000 1.266 9 I HN 0.394 nan 8.210 nan 0.000 0.434 10 D N 7.080 127.489 120.400 0.016 0.000 2.396 10 D HA 0.224 4.863 4.640 -0.002 0.000 0.225 10 D C -0.907 175.407 176.300 0.023 0.000 1.121 10 D CA -0.415 53.595 54.000 0.017 0.000 0.853 10 D CB 1.226 42.047 40.800 0.033 0.000 1.043 10 D HN 0.259 nan 8.370 nan 0.000 0.500 11 L N 4.982 126.211 121.223 0.010 0.000 2.328 11 L HA 0.582 4.921 4.340 -0.002 0.000 0.280 11 L C 0.363 177.247 176.870 0.024 0.000 1.111 11 L CA -0.208 54.644 54.840 0.019 0.000 0.909 11 L CB 0.414 42.482 42.059 0.015 0.000 1.277 11 L HN 0.423 nan 8.230 nan 0.000 0.433 12 G N 2.191 111.022 108.800 0.053 0.000 2.504 12 G HA2 0.341 4.300 3.960 -0.002 0.000 0.288 12 G HA3 0.341 4.300 3.960 -0.002 0.000 0.288 12 G C 0.572 175.525 174.900 0.089 0.000 1.182 12 G CA 0.051 45.194 45.100 0.072 0.000 0.894 12 G HN 0.575 nan 8.290 nan 0.000 0.521 13 T N -0.093 114.525 114.554 0.106 0.000 2.708 13 T HA -0.154 4.195 4.350 -0.002 0.000 0.266 13 T C 2.615 177.404 174.700 0.147 0.000 1.037 13 T CA 2.398 64.578 62.100 0.133 0.000 1.146 13 T CB -0.226 68.731 68.868 0.149 0.000 0.865 13 T HN 0.734 nan 8.240 nan 0.000 0.435 14 T N -2.204 112.452 114.554 0.170 0.000 3.026 14 T HA 0.247 4.596 4.350 -0.002 0.000 0.245 14 T C 0.004 174.699 174.700 -0.009 0.000 1.004 14 T CA -0.223 61.972 62.100 0.158 0.000 1.069 14 T CB 0.039 69.066 68.868 0.265 0.000 1.005 14 T HN 0.262 nan 8.240 nan 0.000 0.472 15 Y N 0.916 121.277 120.300 0.102 0.000 2.492 15 Y HA 0.707 5.255 4.550 -0.002 0.000 0.346 15 Y C -0.182 175.750 175.900 0.054 0.000 0.997 15 Y CA -1.051 57.092 58.100 0.072 0.000 1.025 15 Y CB 2.609 41.098 38.460 0.049 0.000 1.263 15 Y HN 0.050 nan 8.280 nan 0.000 0.454 16 S N 1.095 116.903 115.700 0.180 0.000 2.681 16 S HA 0.743 5.212 4.470 -0.002 0.000 0.299 16 S C -1.246 173.415 174.600 0.103 0.000 1.113 16 S CA -0.602 57.664 58.200 0.109 0.000 1.013 16 S CB 1.836 65.073 63.200 0.061 0.000 1.076 16 S HN 0.736 nan 8.310 nan 0.000 0.534 17 C N 1.763 121.103 119.300 0.066 0.000 2.985 17 C HA 0.808 5.267 4.460 -0.002 0.000 0.332 17 C C -1.011 173.995 174.990 0.025 0.000 1.164 17 C CA -0.305 58.742 59.018 0.048 0.000 1.347 17 C CB 0.806 28.578 27.740 0.053 0.000 1.764 17 C HN 0.724 nan 8.230 nan 0.000 0.489 18 V N 4.584 124.502 119.914 0.007 0.000 2.735 18 V HA 0.988 5.106 4.120 -0.002 0.000 0.310 18 V C 0.063 176.136 176.094 -0.036 0.000 1.061 18 V CA 0.811 63.106 62.300 -0.007 0.000 0.913 18 V CB 1.846 33.666 31.823 -0.005 0.000 1.005 18 V HN 1.351 nan 8.190 nan 0.000 0.428 19 G N 3.272 112.050 108.800 -0.037 0.000 2.660 19 G HA2 0.680 4.639 3.960 -0.002 0.000 0.294 19 G HA3 0.680 4.639 3.960 -0.002 0.000 0.294 19 G C -1.913 172.958 174.900 -0.048 0.000 1.369 19 G CA -0.471 44.584 45.100 -0.075 0.000 0.912 19 G HN 1.185 nan 8.290 nan 0.000 0.479 20 V N 1.021 120.899 119.914 -0.059 0.000 2.686 20 V HA 0.715 4.833 4.120 -0.002 0.000 0.306 20 V C -1.654 174.453 176.094 0.021 0.000 1.065 20 V CA -1.040 61.267 62.300 0.011 0.000 0.894 20 V CB 1.654 33.512 31.823 0.059 0.000 1.004 20 V HN 0.722 nan 8.190 nan 0.000 0.424 21 F N 6.322 126.212 119.950 -0.100 0.000 2.404 21 F HA 0.637 5.162 4.527 -0.002 0.000 0.358 21 F C 0.145 175.893 175.800 -0.086 0.000 1.120 21 F CA 0.244 58.178 58.000 -0.112 0.000 1.144 21 F CB 0.788 39.724 39.000 -0.106 0.000 1.133 21 F HN 0.556 nan 8.300 nan 0.000 0.495 22 Q N 4.586 124.134 119.800 -0.421 0.000 2.345 22 Q HA 0.232 4.570 4.340 -0.002 0.000 0.275 22 Q C -0.887 174.852 176.000 -0.436 0.000 1.063 22 Q CA -1.107 54.477 55.803 -0.366 0.000 0.819 22 Q CB 2.171 30.777 28.738 -0.220 0.000 1.356 22 Q HN 0.828 nan 8.270 nan 0.000 0.418 23 H N 0.682 119.601 119.070 -0.252 0.000 2.692 23 H HA -0.231 4.324 4.556 -0.001 0.000 0.316 23 H C 0.987 176.130 175.328 -0.309 0.000 1.176 23 H CA 0.797 56.722 56.048 -0.205 0.000 1.142 23 H CB -1.192 28.489 29.762 -0.135 0.000 1.475 23 H HN 1.153 nan 8.280 nan 0.000 0.423 24 G N -0.204 108.354 108.800 -0.404 0.000 2.180 24 G HA2 -0.371 3.587 3.960 -0.002 0.000 0.263 24 G HA3 -0.371 3.587 3.960 -0.002 0.000 0.263 24 G C 0.166 174.699 174.900 -0.612 0.000 0.989 24 G CA 0.992 45.861 45.100 -0.385 0.000 0.692 24 G HN 0.585 nan 8.290 nan 0.000 0.526 25 K N -0.870 118.987 120.400 -0.906 0.000 2.426 25 K HA 0.638 4.957 4.320 -0.002 0.000 0.251 25 K C -0.404 175.826 176.600 -0.617 0.000 0.941 25 K CA -0.981 54.988 56.287 -0.529 0.000 0.808 25 K CB 3.002 35.357 32.500 -0.242 0.000 1.265 25 K HN 0.011 nan 8.250 nan 0.000 0.432 26 V N 1.946 121.630 119.914 -0.385 0.000 2.439 26 V HA 0.202 4.321 4.120 -0.002 0.000 0.282 26 V C -0.360 175.540 176.094 -0.324 0.000 1.039 26 V CA -0.395 61.674 62.300 -0.386 0.000 0.913 26 V CB 1.302 32.604 31.823 -0.868 0.000 0.983 26 V HN 0.705 nan 8.190 nan 0.000 0.460 27 E N 4.986 125.037 120.200 -0.248 0.000 2.114 27 E HA 0.356 4.705 4.350 -0.002 0.000 0.266 27 E C -0.851 175.593 176.600 -0.259 0.000 0.896 27 E CA -0.477 55.777 56.400 -0.244 0.000 0.750 27 E CB 0.749 30.283 29.700 -0.277 0.000 1.121 27 E HN 0.434 nan 8.360 nan 0.000 0.413 28 I N 6.502 126.954 120.570 -0.196 0.000 2.363 28 I HA 0.159 4.327 4.170 -0.002 0.000 0.292 28 I C 0.261 176.259 176.117 -0.199 0.000 1.075 28 I CA -0.325 60.891 61.300 -0.140 0.000 1.333 28 I CB 0.025 37.997 38.000 -0.046 0.000 1.415 28 I HN 0.631 nan 8.210 nan 0.000 0.502 29 I N 5.854 126.288 120.570 -0.226 0.000 2.416 29 I HA 0.241 4.410 4.170 -0.002 0.000 0.288 29 I C 0.902 176.941 176.117 -0.131 0.000 1.051 29 I CA -0.224 60.914 61.300 -0.271 0.000 1.375 29 I CB 0.840 38.679 38.000 -0.268 0.000 1.407 29 I HN 0.599 nan 8.210 nan 0.000 0.516 30 A N 5.756 128.510 122.820 -0.111 0.000 2.354 30 A HA 0.384 4.703 4.320 -0.002 0.000 0.269 30 A C 0.133 177.707 177.584 -0.018 0.000 1.109 30 A CA -0.637 51.372 52.037 -0.047 0.000 0.800 30 A CB 0.237 19.216 19.000 -0.034 0.000 1.045 30 A HN 0.850 nan 8.150 nan 0.000 0.489 31 N N 0.924 119.621 118.700 -0.003 0.000 2.366 31 N HA 0.101 4.840 4.740 -0.002 0.000 0.277 31 N C 0.010 175.525 175.510 0.009 0.000 1.275 31 N CA -0.127 52.927 53.050 0.007 0.000 0.964 31 N CB 0.083 38.575 38.487 0.008 0.000 1.167 31 N HN 0.459 nan 8.380 nan 0.000 0.568 32 D N -1.129 119.277 120.400 0.009 0.000 2.228 32 D HA -0.141 4.498 4.640 -0.002 0.000 0.203 32 D C 0.918 177.221 176.300 0.005 0.000 0.988 32 D CA 1.514 55.519 54.000 0.008 0.000 0.864 32 D CB -0.176 40.627 40.800 0.004 0.000 0.928 32 D HN 0.550 nan 8.370 nan 0.000 0.469 33 Q N -0.953 118.849 119.800 0.002 0.000 2.320 33 Q HA 0.353 4.692 4.340 -0.002 0.000 0.201 33 Q C 1.284 177.285 176.000 0.001 0.000 0.910 33 Q CA 0.524 56.327 55.803 0.000 0.000 0.946 33 Q CB 0.489 29.226 28.738 -0.002 0.000 1.062 33 Q HN 0.249 nan 8.270 nan 0.000 0.503 34 G N 0.378 109.179 108.800 0.002 0.000 2.143 34 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.249 34 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.249 34 G C -0.280 174.617 174.900 -0.004 0.000 0.981 34 G CA -0.152 44.947 45.100 -0.001 0.000 0.665 34 G HN 0.286 nan 8.290 nan 0.000 0.528 35 N N -0.078 118.623 118.700 0.001 0.000 2.455 35 N HA 0.384 5.123 4.740 -0.002 0.000 0.280 35 N C 1.340 176.852 175.510 0.003 0.000 1.055 35 N CA -0.439 52.614 53.050 0.005 0.000 0.961 35 N CB 0.975 39.477 38.487 0.024 0.000 1.121 35 N HN 0.318 nan 8.380 nan 0.000 0.476 36 R N -0.213 120.284 120.500 -0.006 0.000 2.280 36 R HA -0.004 4.334 4.340 -0.002 0.000 0.207 36 R C 0.483 176.789 176.300 0.010 0.000 1.043 36 R CA 0.718 56.812 56.100 -0.011 0.000 1.006 36 R CB 0.051 30.340 30.300 -0.019 0.000 0.885 36 R HN 0.643 nan 8.270 nan 0.000 0.467 37 T N -2.959 111.616 114.554 0.035 0.000 2.906 37 T HA 0.458 4.807 4.350 -0.002 0.000 0.295 37 T C -0.398 174.409 174.700 0.178 0.000 1.061 37 T CA -0.798 61.360 62.100 0.097 0.000 1.000 37 T CB 2.757 71.668 68.868 0.072 0.000 1.103 37 T HN -0.244 nan 8.240 nan 0.000 0.486 38 T N 3.392 118.071 114.554 0.208 0.000 2.841 38 T HA 0.565 4.914 4.350 -0.002 0.000 0.285 38 T C -2.875 171.859 174.700 0.057 0.000 0.991 38 T CA -1.208 60.974 62.100 0.136 0.000 0.966 38 T CB 1.613 70.512 68.868 0.052 0.000 0.962 38 T HN 0.438 nan 8.240 nan 0.000 0.438 39 P HA 0.112 nan 4.420 nan 0.000 0.264 39 P C -0.227 177.014 177.300 -0.098 0.000 1.193 39 P CA -0.062 62.750 63.100 -0.480 0.000 0.763 39 P CB 0.287 31.657 31.700 -0.551 0.000 0.810 40 S N 2.605 118.306 115.700 0.001 0.000 4.069 40 S HA 0.171 4.640 4.470 -0.002 0.000 0.192 40 S C -0.377 174.305 174.600 0.138 0.000 1.441 40 S CA 0.140 58.380 58.200 0.066 0.000 0.994 40 S CB -1.199 62.026 63.200 0.042 0.000 1.456 40 S HN 0.309 nan 8.310 nan 0.000 0.458 41 Y N -0.030 120.196 120.300 -0.123 0.000 2.524 41 Y HA 0.654 5.203 4.550 -0.002 0.000 0.344 41 Y C -0.008 175.794 175.900 -0.162 0.000 1.012 41 Y CA -1.324 56.715 58.100 -0.101 0.000 1.068 41 Y CB 1.582 39.987 38.460 -0.092 0.000 1.249 41 Y HN -0.006 nan 8.280 nan 0.000 0.468 42 V N 1.765 121.621 119.914 -0.096 0.000 2.777 42 V HA 0.850 4.969 4.120 -0.002 0.000 0.306 42 V C -0.805 175.077 176.094 -0.354 0.000 1.112 42 V CA -1.032 61.089 62.300 -0.298 0.000 0.917 42 V CB 1.554 33.130 31.823 -0.412 0.000 1.018 42 V HN 0.874 nan 8.190 nan 0.000 0.426 43 A N 3.997 126.544 122.820 -0.454 0.000 2.380 43 A HA 1.008 5.327 4.320 -0.002 0.000 0.315 43 A C -1.462 175.779 177.584 -0.571 0.000 1.101 43 A CA -0.428 51.428 52.037 -0.302 0.000 0.771 43 A CB 1.349 20.306 19.000 -0.072 0.000 1.287 43 A HN 0.630 nan 8.150 nan 0.000 0.436 44 F N 0.580 120.525 119.950 -0.009 0.000 2.540 44 F HA 0.666 5.191 4.527 -0.003 0.000 0.317 44 F C 0.855 176.760 175.800 0.175 0.000 1.104 44 F CA -0.111 57.934 58.000 0.075 0.000 0.913 44 F CB 2.738 41.778 39.000 0.065 0.000 1.170 44 F HN 0.759 nan 8.300 nan 0.000 0.450 45 T N -2.835 111.962 114.554 0.404 0.000 2.693 45 T HA 0.325 4.673 4.350 -0.002 0.000 0.278 45 T C 0.337 175.150 174.700 0.189 0.000 0.994 45 T CA -0.694 61.553 62.100 0.244 0.000 1.033 45 T CB 1.443 70.399 68.868 0.146 0.000 1.342 45 T HN 0.331 nan 8.240 nan 0.000 0.538 46 D N 0.752 121.201 120.400 0.083 0.000 2.218 46 D HA 0.010 4.649 4.640 -0.002 0.000 0.204 46 D C 1.975 178.238 176.300 -0.062 0.000 0.976 46 D CA 2.066 56.065 54.000 -0.002 0.000 0.853 46 D CB -0.122 40.682 40.800 0.005 0.000 0.939 46 D HN 0.826 nan 8.370 nan 0.000 0.481 47 T N -3.333 111.222 114.554 0.002 0.000 2.954 47 T HA 0.144 4.492 4.350 -0.002 0.000 0.252 47 T C 0.593 175.342 174.700 0.081 0.000 0.983 47 T CA -0.366 61.731 62.100 -0.005 0.000 0.941 47 T CB 0.864 69.740 68.868 0.014 0.000 1.141 47 T HN 0.282 nan 8.240 nan 0.000 0.500 48 E N 0.216 120.534 120.200 0.197 0.000 2.449 48 E HA 0.570 4.919 4.350 -0.002 0.000 0.278 48 E C -1.369 175.406 176.600 0.291 0.000 0.992 48 E CA -1.369 55.190 56.400 0.266 0.000 0.807 48 E CB 1.783 31.548 29.700 0.108 0.000 1.350 48 E HN 0.141 nan 8.360 nan 0.000 0.462 49 R N 1.516 122.055 120.500 0.065 0.000 2.437 49 R HA 0.494 4.833 4.340 -0.002 0.000 0.310 49 R C -1.295 174.855 176.300 -0.251 0.000 0.955 49 R CA -0.560 55.371 56.100 -0.281 0.000 0.851 49 R CB 0.915 30.927 30.300 -0.479 0.000 1.161 49 R HN 0.569 nan 8.270 nan 0.000 0.446 50 L N 5.386 126.425 121.223 -0.306 0.000 2.334 50 L HA 0.609 4.948 4.340 -0.002 0.000 0.273 50 L C -0.692 176.033 176.870 -0.241 0.000 1.013 50 L CA -1.083 53.636 54.840 -0.202 0.000 0.816 50 L CB 1.933 43.919 42.059 -0.122 0.000 1.278 50 L HN 0.555 nan 8.230 nan 0.000 0.431 51 I N 0.882 121.354 120.570 -0.162 0.000 2.647 51 I HA 0.767 4.936 4.170 -0.002 0.000 0.295 51 I C 0.629 176.697 176.117 -0.082 0.000 1.078 51 I CA -0.078 61.138 61.300 -0.140 0.000 1.048 51 I CB 1.870 39.786 38.000 -0.141 0.000 1.239 51 I HN 0.775 nan 8.210 nan 0.000 0.421 52 G N 3.808 112.574 108.800 -0.056 0.000 2.527 52 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.268 52 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.268 52 G C 0.577 175.426 174.900 -0.085 0.000 1.175 52 G CA 0.471 45.539 45.100 -0.054 0.000 0.962 52 G HN 0.567 nan 8.290 nan 0.000 0.560 53 D N 0.680 121.037 120.400 -0.072 0.000 2.116 53 D HA -0.061 4.577 4.640 -0.002 0.000 0.193 53 D C 2.851 179.103 176.300 -0.079 0.000 0.998 53 D CA 2.644 56.597 54.000 -0.079 0.000 0.836 53 D CB -0.859 39.918 40.800 -0.039 0.000 0.951 53 D HN 0.915 nan 8.370 nan 0.000 0.449 54 A N 0.876 123.661 122.820 -0.059 0.000 1.978 54 A HA -0.098 4.221 4.320 -0.002 0.000 0.220 54 A C 2.289 179.842 177.584 -0.052 0.000 1.170 54 A CA 2.411 54.419 52.037 -0.050 0.000 0.636 54 A CB -0.541 18.431 19.000 -0.046 0.000 0.810 54 A HN 0.275 nan 8.150 nan 0.000 0.448 55 A N -0.526 122.258 122.820 -0.060 0.000 1.874 55 A HA -0.044 4.275 4.320 -0.002 0.000 0.214 55 A C 2.108 179.682 177.584 -0.017 0.000 1.189 55 A CA 1.706 53.729 52.037 -0.024 0.000 0.615 55 A CB -0.397 18.601 19.000 -0.002 0.000 0.830 55 A HN 0.488 nan 8.150 nan 0.000 0.443 56 K N -0.217 120.083 120.400 -0.167 0.000 2.147 56 K HA -0.144 4.175 4.320 -0.002 0.000 0.205 56 K C 1.346 177.835 176.600 -0.185 0.000 1.049 56 K CA 1.359 57.416 56.287 -0.384 0.000 0.936 56 K CB -0.144 31.897 32.500 -0.765 0.000 0.722 56 K HN 0.374 nan 8.250 nan 0.000 0.446 57 N N 1.180 119.811 118.700 -0.115 0.000 2.364 57 N HA -0.161 4.578 4.740 -0.002 0.000 0.183 57 N C 0.938 176.433 175.510 -0.025 0.000 1.022 57 N CA 1.144 54.156 53.050 -0.063 0.000 0.883 57 N CB 0.075 38.535 38.487 -0.046 0.000 0.965 57 N HN 0.462 nan 8.380 nan 0.000 0.438 58 Q N -1.021 118.775 119.800 -0.006 0.000 2.159 58 Q HA 0.277 4.615 4.340 -0.002 0.000 0.217 58 Q C 1.184 177.221 176.000 0.061 0.000 0.818 58 Q CA -0.081 55.737 55.803 0.026 0.000 1.008 58 Q CB -0.159 28.596 28.738 0.028 0.000 1.148 58 Q HN -0.030 nan 8.270 nan 0.000 0.491 59 V N 0.510 120.466 119.914 0.071 0.000 2.469 59 V HA -0.208 3.911 4.120 -0.002 0.000 0.251 59 V C 2.017 178.186 176.094 0.125 0.000 1.064 59 V CA 2.152 64.536 62.300 0.141 0.000 1.066 59 V CB -0.506 31.428 31.823 0.185 0.000 0.667 59 V HN 0.583 nan 8.190 nan 0.000 0.461 60 A N 0.247 123.115 122.820 0.081 0.000 2.067 60 A HA -0.115 4.204 4.320 -0.002 0.000 0.219 60 A C 2.124 179.754 177.584 0.076 0.000 1.158 60 A CA 1.935 54.016 52.037 0.074 0.000 0.661 60 A CB -0.381 18.649 19.000 0.049 0.000 0.801 60 A HN 0.806 nan 8.150 nan 0.000 0.452 61 M N -3.698 115.947 119.600 0.075 0.000 2.331 61 M HA 0.368 4.847 4.480 -0.002 0.000 0.266 61 M C 0.387 176.739 176.300 0.086 0.000 1.055 61 M CA 0.637 55.980 55.300 0.071 0.000 1.048 61 M CB 0.310 32.943 32.600 0.054 0.000 1.460 61 M HN 0.146 nan 8.290 nan 0.000 0.519 62 N N 1.745 120.509 118.700 0.108 0.000 2.610 62 N HA 0.290 5.029 4.740 -0.002 0.000 0.307 62 N C -2.044 173.568 175.510 0.169 0.000 1.813 62 N CA -1.850 51.277 53.050 0.128 0.000 0.901 62 N CB 0.469 39.029 38.487 0.121 0.000 1.354 62 N HN 0.067 nan 8.380 nan 0.000 0.491 63 P HA -0.126 nan 4.420 nan 0.000 0.216 63 P C 0.974 178.432 177.300 0.263 0.000 1.150 63 P CA 1.337 64.576 63.100 0.233 0.000 0.843 63 P CB 0.256 32.074 31.700 0.196 0.000 0.787 64 T N -0.167 114.511 114.554 0.207 0.000 2.904 64 T HA -0.002 4.347 4.350 -0.002 0.000 0.267 64 T C 1.354 176.190 174.700 0.226 0.000 1.059 64 T CA 1.071 63.295 62.100 0.207 0.000 1.137 64 T CB -0.420 68.538 68.868 0.149 0.000 0.879 64 T HN 0.202 nan 8.240 nan 0.000 0.467 65 N N 1.009 119.837 118.700 0.214 0.000 2.234 65 N HA 0.095 4.833 4.740 -0.002 0.000 0.227 65 N C -0.524 175.139 175.510 0.255 0.000 1.151 65 N CA 0.127 53.317 53.050 0.233 0.000 0.865 65 N CB 1.006 39.641 38.487 0.246 0.000 1.066 65 N HN 0.211 nan 8.380 nan 0.000 0.515 66 T N 1.297 115.979 114.554 0.214 0.000 2.770 66 T HA 0.356 4.705 4.350 -0.002 0.000 0.297 66 T C 0.295 175.020 174.700 0.042 0.000 0.997 66 T CA -0.351 61.850 62.100 0.169 0.000 0.949 66 T CB 1.966 70.988 68.868 0.257 0.000 0.941 66 T HN -0.248 nan 8.240 nan 0.000 0.457 67 V N 5.700 125.477 119.914 -0.227 0.000 2.539 67 V HA 0.776 4.895 4.120 -0.002 0.000 0.292 67 V C -0.269 175.429 176.094 -0.659 0.000 1.045 67 V CA -0.665 61.160 62.300 -0.791 0.000 0.945 67 V CB 0.434 31.802 31.823 -0.758 0.000 0.993 67 V HN 0.866 nan 8.190 nan 0.000 0.464 68 F N 0.175 119.614 119.950 -0.852 0.000 2.745 68 F HA 0.711 5.237 4.527 -0.002 0.000 0.316 68 F C -0.018 175.490 175.800 -0.486 0.000 1.155 68 F CA -1.327 56.208 58.000 -0.776 0.000 0.937 68 F CB 1.045 39.287 39.000 -1.264 0.000 1.361 68 F HN 0.403 nan 8.300 nan 0.000 0.472 69 D N -0.229 120.125 120.400 -0.077 0.000 3.012 69 D HA -0.196 4.443 4.640 -0.002 0.000 0.222 69 D C 1.316 177.524 176.300 -0.153 0.000 1.167 69 D CA 1.075 55.076 54.000 0.002 0.000 0.854 69 D CB -1.175 39.727 40.800 0.170 0.000 1.107 69 D HN 0.943 nan 8.370 nan 0.000 0.421 70 A N 0.148 122.838 122.820 -0.217 0.000 1.972 70 A HA -0.219 4.100 4.320 -0.002 0.000 0.219 70 A C 2.052 179.638 177.584 0.003 0.000 1.169 70 A CA 2.016 53.951 52.037 -0.170 0.000 0.635 70 A CB -0.263 18.639 19.000 -0.165 0.000 0.810 70 A HN 0.327 nan 8.150 nan 0.000 0.446 71 K N -0.312 120.134 120.400 0.076 0.000 2.280 71 K HA -0.108 4.210 4.320 -0.002 0.000 0.202 71 K C 1.997 178.749 176.600 0.254 0.000 1.047 71 K CA 1.090 57.490 56.287 0.188 0.000 0.942 71 K CB -0.117 32.502 32.500 0.200 0.000 0.739 71 K HN 0.478 nan 8.250 nan 0.000 0.457 72 R N -0.174 120.478 120.500 0.254 0.000 2.236 72 R HA 0.004 4.343 4.340 -0.002 0.000 0.208 72 R C 1.822 178.296 176.300 0.291 0.000 1.036 72 R CA 0.642 56.941 56.100 0.331 0.000 1.001 72 R CB 0.103 30.701 30.300 0.497 0.000 0.896 72 R HN 0.221 nan 8.270 nan 0.000 0.464 73 L N -0.016 121.339 121.223 0.220 0.000 2.470 73 L HA 0.208 4.547 4.340 -0.002 0.000 0.219 73 L C 1.073 177.996 176.870 0.087 0.000 1.071 73 L CA -0.293 54.653 54.840 0.177 0.000 0.850 73 L CB 0.280 42.435 42.059 0.160 0.000 1.040 73 L HN 0.085 nan 8.230 nan 0.000 0.475 74 I N 1.587 122.194 120.570 0.061 0.000 2.919 74 I HA -0.106 4.063 4.170 -0.002 0.000 0.299 74 I C 1.320 177.377 176.117 -0.100 0.000 1.221 74 I CA 1.264 62.570 61.300 0.011 0.000 1.424 74 I CB 0.318 38.352 38.000 0.056 0.000 1.358 74 I HN 0.463 nan 8.210 nan 0.000 0.551 75 G N 5.729 114.487 108.800 -0.071 0.000 2.162 75 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.260 75 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.260 75 G C 0.354 175.200 174.900 -0.090 0.000 0.976 75 G CA 0.023 45.055 45.100 -0.114 0.000 0.655 75 G HN 0.635 nan 8.290 nan 0.000 0.533 76 R N -0.087 120.392 120.500 -0.035 0.000 2.643 76 R HA 0.790 5.129 4.340 -0.002 0.000 0.272 76 R C 0.597 176.928 176.300 0.051 0.000 0.995 76 R CA -0.127 55.972 56.100 -0.001 0.000 1.032 76 R CB 0.726 31.038 30.300 0.020 0.000 1.126 76 R HN 0.437 nan 8.270 nan 0.000 0.505 77 R N 1.124 121.656 120.500 0.053 0.000 2.500 77 R HA 0.124 4.462 4.340 -0.002 0.000 0.275 77 R C 0.552 176.931 176.300 0.132 0.000 1.051 77 R CA -0.288 55.871 56.100 0.098 0.000 1.088 77 R CB -0.259 30.085 30.300 0.075 0.000 1.063 77 R HN 0.823 nan 8.270 nan 0.000 0.511 78 F N 0.885 120.866 119.950 0.051 0.000 2.161 78 F HA -0.196 4.330 4.527 -0.003 0.000 0.300 78 F C 1.624 177.449 175.800 0.042 0.000 1.089 78 F CA 2.360 60.394 58.000 0.056 0.000 1.282 78 F CB 0.337 39.367 39.000 0.050 0.000 1.010 78 F HN 0.763 nan 8.300 nan 0.000 0.485 79 D N 0.247 120.708 120.400 0.102 0.000 2.350 79 D HA -0.155 4.484 4.640 -0.002 0.000 0.216 79 D C 0.233 176.498 176.300 -0.058 0.000 0.968 79 D CA 0.531 54.539 54.000 0.013 0.000 0.894 79 D CB -0.500 40.348 40.800 0.081 0.000 0.909 79 D HN 0.279 nan 8.370 nan 0.000 0.520 80 D N 0.145 120.513 120.400 -0.054 0.000 2.472 80 D HA -0.024 4.615 4.640 -0.002 0.000 0.248 80 D C 1.140 177.393 176.300 -0.077 0.000 1.174 80 D CA 0.002 53.977 54.000 -0.041 0.000 0.883 80 D CB 1.356 42.148 40.800 -0.013 0.000 1.149 80 D HN 0.020 nan 8.370 nan 0.000 0.488 81 A N 3.925 126.713 122.820 -0.052 0.000 1.948 81 A HA -0.194 4.125 4.320 -0.002 0.000 0.220 81 A C 2.249 179.794 177.584 -0.064 0.000 1.177 81 A CA 1.619 53.619 52.037 -0.061 0.000 0.636 81 A CB -0.560 18.418 19.000 -0.037 0.000 0.815 81 A HN 0.530 nan 8.150 nan 0.000 0.449 82 V N -0.488 119.409 119.914 -0.027 0.000 2.427 82 V HA -0.160 3.958 4.120 -0.002 0.000 0.248 82 V C 2.387 178.461 176.094 -0.034 0.000 1.051 82 V CA 2.195 64.495 62.300 -0.000 0.000 1.048 82 V CB -0.286 31.575 31.823 0.063 0.000 0.666 82 V HN 0.334 nan 8.190 nan 0.000 0.456 83 V N 0.135 120.021 119.914 -0.047 0.000 2.307 83 V HA -0.227 3.892 4.120 -0.002 0.000 0.245 83 V C 2.668 178.646 176.094 -0.194 0.000 1.045 83 V CA 2.144 64.404 62.300 -0.067 0.000 1.024 83 V CB -0.772 31.003 31.823 -0.080 0.000 0.651 83 V HN 0.530 nan 8.190 nan 0.000 0.449 84 Q N -0.031 119.624 119.800 -0.240 0.000 2.135 84 Q HA -0.155 4.184 4.340 -0.002 0.000 0.204 84 Q C 2.477 178.338 176.000 -0.233 0.000 0.981 84 Q CA 1.989 57.633 55.803 -0.265 0.000 0.856 84 Q CB -0.574 28.028 28.738 -0.226 0.000 0.902 84 Q HN 0.658 nan 8.270 nan 0.000 0.425 85 S N 1.280 116.860 115.700 -0.201 0.000 2.345 85 S HA -0.101 4.367 4.470 -0.002 0.000 0.219 85 S C 1.476 175.901 174.600 -0.292 0.000 1.031 85 S CA 1.084 59.161 58.200 -0.205 0.000 0.984 85 S CB -0.183 62.934 63.200 -0.138 0.000 0.874 85 S HN 0.327 nan 8.310 nan 0.000 0.451 86 D N 1.643 121.833 120.400 -0.350 0.000 2.123 86 D HA -0.081 4.558 4.640 -0.002 0.000 0.196 86 D C 1.845 177.446 176.300 -1.166 0.000 0.992 86 D CA 1.011 54.586 54.000 -0.708 0.000 0.833 86 D CB -0.389 39.923 40.800 -0.814 0.000 0.954 86 D HN 0.323 nan 8.370 nan 0.000 0.455 87 M N 0.370 119.501 119.600 -0.783 0.000 2.143 87 M HA -0.213 4.265 4.480 -0.002 0.000 0.258 87 M C 1.896 177.965 176.300 -0.385 0.000 1.071 87 M CA 1.483 56.535 55.300 -0.414 0.000 1.088 87 M CB -0.197 32.314 32.600 -0.150 0.000 1.360 87 M HN -0.039 nan 8.290 nan 0.000 0.404 88 K N -0.954 119.166 120.400 -0.466 0.000 2.280 88 K HA -0.126 4.193 4.320 -0.002 0.000 0.202 88 K C 1.448 177.715 176.600 -0.556 0.000 1.047 88 K CA 0.774 56.771 56.287 -0.484 0.000 0.942 88 K CB -0.179 31.982 32.500 -0.566 0.000 0.739 88 K HN 0.552 nan 8.250 nan 0.000 0.457 89 H N -1.429 117.424 119.070 -0.362 0.000 2.595 89 H HA 0.048 4.602 4.556 -0.002 0.000 0.265 89 H C 0.233 175.477 175.328 -0.139 0.000 0.953 89 H CA 0.073 55.968 56.048 -0.255 0.000 1.197 89 H CB 0.263 29.857 29.762 -0.280 0.000 1.438 89 H HN 0.087 nan 8.280 nan 0.000 0.531 90 W N 3.416 124.605 121.300 -0.184 0.000 2.272 90 W HA 0.192 4.851 4.660 -0.002 0.000 0.318 90 W C -1.369 174.883 176.519 -0.445 0.000 1.255 90 W CA -2.546 54.490 57.345 -0.514 0.000 1.200 90 W CB 0.322 29.013 29.460 -1.282 0.000 1.170 90 W HN 0.048 nan 8.180 nan 0.000 0.549 91 P HA -0.057 nan 4.420 nan 0.000 0.236 91 P C 0.042 177.380 177.300 0.063 0.000 1.177 91 P CA 0.648 63.788 63.100 0.066 0.000 0.773 91 P CB 0.113 31.947 31.700 0.222 0.000 0.878 92 F N -1.091 118.918 119.950 0.097 0.000 2.408 92 F HA 0.603 5.129 4.527 -0.002 0.000 0.325 92 F C 0.540 176.378 175.800 0.062 0.000 1.082 92 F CA -1.953 56.068 58.000 0.034 0.000 1.032 92 F CB 0.084 39.038 39.000 -0.077 0.000 1.259 92 F HN -0.383 nan 8.300 nan 0.000 0.503 93 M N 1.978 121.743 119.600 0.274 0.000 2.249 93 M HA 0.514 4.993 4.480 -0.002 0.000 0.351 93 M C -1.155 175.301 176.300 0.261 0.000 1.180 93 M CA -0.767 54.649 55.300 0.193 0.000 1.127 93 M CB 1.772 34.444 32.600 0.120 0.000 1.546 93 M HN 0.484 nan 8.290 nan 0.000 0.461 94 V N 4.034 124.095 119.914 0.244 0.000 2.483 94 V HA 0.517 4.636 4.120 -0.002 0.000 0.297 94 V C -0.276 175.985 176.094 0.278 0.000 1.027 94 V CA -0.807 61.667 62.300 0.291 0.000 0.855 94 V CB 1.652 33.711 31.823 0.392 0.000 0.995 94 V HN 0.727 nan 8.190 nan 0.000 0.424 95 V N 1.730 121.741 119.914 0.162 0.000 3.096 95 V HA 0.735 4.854 4.120 -0.002 0.000 0.319 95 V C -0.352 175.607 176.094 -0.225 0.000 1.103 95 V CA -0.867 61.428 62.300 -0.007 0.000 1.016 95 V CB 2.203 33.978 31.823 -0.080 0.000 1.090 95 V HN 0.723 nan 8.190 nan 0.000 0.449 96 N N 1.884 120.183 118.700 -0.668 0.000 2.422 96 N HA 0.309 5.048 4.740 -0.002 0.000 0.266 96 N C -1.335 173.945 175.510 -0.383 0.000 1.007 96 N CA -0.148 52.353 53.050 -0.916 0.000 0.941 96 N CB 1.189 38.776 38.487 -1.501 0.000 1.115 96 N HN 0.953 nan 8.380 nan 0.000 0.492 97 D N 3.211 123.490 120.400 -0.203 0.000 2.446 97 D HA 0.328 4.967 4.640 -0.002 0.000 0.251 97 D C -0.301 175.983 176.300 -0.026 0.000 1.137 97 D CA -0.314 53.623 54.000 -0.105 0.000 0.890 97 D CB 0.438 41.183 40.800 -0.091 0.000 1.071 97 D HN 0.708 nan 8.370 nan 0.000 0.528 98 A N 2.802 125.593 122.820 -0.048 0.000 2.822 98 A HA -0.062 4.257 4.320 -0.002 0.000 0.287 98 A C 1.425 179.018 177.584 0.015 0.000 1.479 98 A CA 1.660 53.691 52.037 -0.011 0.000 0.779 98 A CB -2.006 17.004 19.000 0.016 0.000 1.022 98 A HN 1.533 nan 8.150 nan 0.000 0.532 99 G N -2.453 106.348 108.800 0.002 0.000 2.176 99 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.253 99 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.253 99 G C 0.071 175.060 174.900 0.148 0.000 0.979 99 G CA 0.739 45.885 45.100 0.077 0.000 0.641 99 G HN 1.261 nan 8.290 nan 0.000 0.530 100 R N 1.062 121.642 120.500 0.132 0.000 2.514 100 R HA 0.486 4.825 4.340 -0.002 0.000 0.301 100 R C -2.594 173.849 176.300 0.237 0.000 0.962 100 R CA -1.896 54.328 56.100 0.205 0.000 0.882 100 R CB 2.372 32.819 30.300 0.245 0.000 1.143 100 R HN 0.126 nan 8.270 nan 0.000 0.452 101 P HA 0.157 nan 4.420 nan 0.000 0.279 101 P C -1.228 176.196 177.300 0.208 0.000 1.239 101 P CA -0.233 63.080 63.100 0.356 0.000 0.789 101 P CB 1.129 33.045 31.700 0.361 0.000 0.933 102 K N 1.224 121.691 120.400 0.112 0.000 2.498 102 K HA 0.402 4.720 4.320 -0.002 0.000 0.254 102 K C -0.514 176.099 176.600 0.022 0.000 0.933 102 K CA -1.142 55.130 56.287 -0.024 0.000 0.806 102 K CB 2.635 34.989 32.500 -0.244 0.000 1.301 102 K HN 0.291 nan 8.250 nan 0.000 0.432 103 V N -0.332 119.588 119.914 0.009 0.000 2.546 103 V HA 0.366 4.484 4.120 -0.002 0.000 0.284 103 V C -0.400 175.686 176.094 -0.012 0.000 1.050 103 V CA -0.467 61.851 62.300 0.029 0.000 0.981 103 V CB 1.327 33.083 31.823 -0.113 0.000 0.990 103 V HN 0.841 nan 8.190 nan 0.000 0.474 104 Q N 3.083 122.890 119.800 0.012 0.000 2.331 104 Q HA 0.738 5.077 4.340 -0.002 0.000 0.267 104 Q C -0.869 175.118 176.000 -0.022 0.000 1.006 104 Q CA -0.641 55.134 55.803 -0.048 0.000 0.818 104 Q CB 2.035 30.749 28.738 -0.041 0.000 1.276 104 Q HN 1.122 nan 8.270 nan 0.000 0.450 105 V N -0.092 119.771 119.914 -0.085 0.000 3.167 105 V HA 0.643 4.761 4.120 -0.002 0.000 0.310 105 V C -1.049 175.026 176.094 -0.032 0.000 1.207 105 V CA -1.031 61.232 62.300 -0.062 0.000 1.059 105 V CB 2.216 33.911 31.823 -0.213 0.000 1.079 105 V HN 0.648 nan 8.190 nan 0.000 0.446 106 E N 1.141 121.371 120.200 0.051 0.000 2.166 106 E HA 0.518 4.866 4.350 -0.002 0.000 0.275 106 E C -1.927 174.803 176.600 0.217 0.000 0.941 106 E CA -0.195 56.261 56.400 0.093 0.000 0.784 106 E CB 1.966 31.718 29.700 0.088 0.000 1.115 106 E HN 0.776 nan 8.360 nan 0.000 0.399 107 Y N 1.833 122.166 120.300 0.055 0.000 2.361 107 Y HA 0.169 4.718 4.550 -0.002 0.000 0.328 107 Y C -0.310 175.645 175.900 0.092 0.000 1.044 107 Y CA -1.174 57.007 58.100 0.135 0.000 1.085 107 Y CB 0.873 39.451 38.460 0.198 0.000 1.194 107 Y HN 0.545 nan 8.280 nan 0.000 0.438 108 K N 4.777 124.932 120.400 -0.409 0.000 3.148 108 K HA -0.220 4.099 4.320 -0.002 0.000 0.267 108 K C 0.956 177.460 176.600 -0.161 0.000 0.996 108 K CA 1.041 57.099 56.287 -0.382 0.000 0.737 108 K CB -1.550 30.578 32.500 -0.620 0.000 1.308 108 K HN 1.430 nan 8.250 nan 0.000 0.470 109 G N -0.627 108.131 108.800 -0.069 0.000 2.189 109 G HA2 -0.327 3.631 3.960 -0.002 0.000 0.267 109 G HA3 -0.327 3.631 3.960 -0.002 0.000 0.267 109 G C -0.121 174.767 174.900 -0.021 0.000 0.975 109 G CA 0.984 46.065 45.100 -0.031 0.000 0.644 109 G HN 0.403 nan 8.290 nan 0.000 0.537 110 E N 0.516 120.704 120.200 -0.021 0.000 2.207 110 E HA 0.538 4.886 4.350 -0.002 0.000 0.270 110 E C -0.115 176.485 176.600 0.001 0.000 0.927 110 E CA -0.421 55.971 56.400 -0.012 0.000 0.799 110 E CB 1.228 30.916 29.700 -0.019 0.000 1.172 110 E HN 0.116 nan 8.360 nan 0.000 0.404 111 T N 3.081 117.620 114.554 -0.025 0.000 2.794 111 T HA 0.322 4.670 4.350 -0.002 0.000 0.296 111 T C 0.121 174.759 174.700 -0.103 0.000 0.949 111 T CA -0.293 61.777 62.100 -0.049 0.000 1.101 111 T CB 0.506 69.342 68.868 -0.053 0.000 0.905 111 T HN 0.091 nan 8.240 nan 0.000 0.516 112 K N 1.814 122.117 120.400 -0.162 0.000 2.435 112 K HA 0.651 4.970 4.320 -0.002 0.000 0.251 112 K C -0.717 175.587 176.600 -0.494 0.000 0.954 112 K CA -0.955 55.123 56.287 -0.349 0.000 0.820 112 K CB 2.295 34.574 32.500 -0.369 0.000 1.292 112 K HN 0.674 nan 8.250 nan 0.000 0.436 113 S N 0.810 116.091 115.700 -0.698 0.000 2.526 113 S HA 0.765 5.233 4.470 -0.002 0.000 0.293 113 S C -0.930 173.134 174.600 -0.893 0.000 1.092 113 S CA -0.813 57.034 58.200 -0.588 0.000 0.980 113 S CB 0.598 63.566 63.200 -0.386 0.000 1.048 113 S HN 0.406 nan 8.310 nan 0.000 0.483 114 F N 0.781 120.556 119.950 -0.291 0.000 2.551 114 F HA 0.522 5.047 4.527 -0.004 0.000 0.316 114 F C -0.428 175.244 175.800 -0.214 0.000 1.089 114 F CA -1.062 56.795 58.000 -0.238 0.000 0.915 114 F CB 1.086 39.991 39.000 -0.159 0.000 1.186 114 F HN 0.564 nan 8.300 nan 0.000 0.456 115 Y N 2.683 123.052 120.300 0.114 0.000 2.357 115 Y HA 0.170 4.720 4.550 -0.000 0.000 0.340 115 Y C -1.385 174.552 175.900 0.061 0.000 1.260 115 Y CA -1.426 56.712 58.100 0.064 0.000 1.425 115 Y CB 0.116 38.602 38.460 0.042 0.000 1.326 115 Y HN 0.387 nan 8.280 nan 0.000 0.580 116 P HA -0.211 nan 4.420 nan 0.000 0.216 116 P C 1.151 178.499 177.300 0.081 0.000 1.150 116 P CA 2.056 65.211 63.100 0.092 0.000 0.843 116 P CB 0.218 31.968 31.700 0.084 0.000 0.787 117 E N 0.320 120.584 120.200 0.106 0.000 2.268 117 E HA -0.196 4.152 4.350 -0.002 0.000 0.195 117 E C 1.527 178.174 176.600 0.079 0.000 0.995 117 E CA 1.196 57.639 56.400 0.071 0.000 0.836 117 E CB -0.876 28.849 29.700 0.041 0.000 0.763 117 E HN 0.412 nan 8.360 nan 0.000 0.491 118 E N 0.939 121.222 120.200 0.138 0.000 2.107 118 E HA -0.065 4.284 4.350 -0.002 0.000 0.191 118 E C 2.329 178.952 176.600 0.037 0.000 0.982 118 E CA 1.036 57.519 56.400 0.137 0.000 0.809 118 E CB 0.090 29.957 29.700 0.277 0.000 0.756 118 E HN 0.084 nan 8.360 nan 0.000 0.459 119 V N 1.089 121.006 119.914 0.004 0.000 2.307 119 V HA -0.225 3.893 4.120 -0.002 0.000 0.245 119 V C 2.241 178.285 176.094 -0.082 0.000 1.045 119 V CA 1.812 64.052 62.300 -0.100 0.000 1.024 119 V CB -0.392 31.348 31.823 -0.138 0.000 0.651 119 V HN 0.179 nan 8.190 nan 0.000 0.449 120 S N 0.706 116.385 115.700 -0.036 0.000 2.399 120 S HA -0.175 4.293 4.470 -0.002 0.000 0.231 120 S C 2.231 176.822 174.600 -0.016 0.000 1.022 120 S CA 1.547 59.735 58.200 -0.020 0.000 0.983 120 S CB -0.352 62.856 63.200 0.013 0.000 0.803 120 S HN 0.824 nan 8.310 nan 0.000 0.480 121 S N 1.655 117.350 115.700 -0.007 0.000 2.402 121 S HA -0.038 4.431 4.470 -0.002 0.000 0.229 121 S C 1.823 176.406 174.600 -0.027 0.000 1.021 121 S CA 0.917 59.114 58.200 -0.005 0.000 0.974 121 S CB -0.475 62.733 63.200 0.014 0.000 0.800 121 S HN 0.425 nan 8.310 nan 0.000 0.484 122 M N 0.884 120.449 119.600 -0.057 0.000 2.132 122 M HA -0.006 4.473 4.480 -0.002 0.000 0.263 122 M C 2.253 178.505 176.300 -0.079 0.000 1.065 122 M CA 1.224 56.470 55.300 -0.091 0.000 1.122 122 M CB -0.511 31.990 32.600 -0.165 0.000 1.365 122 M HN 0.234 nan 8.290 nan 0.000 0.411 123 V N 0.698 120.570 119.914 -0.069 0.000 2.358 123 V HA -0.234 3.885 4.120 -0.002 0.000 0.246 123 V C 2.254 178.332 176.094 -0.026 0.000 1.047 123 V CA 1.515 63.786 62.300 -0.048 0.000 1.035 123 V CB -0.630 31.172 31.823 -0.035 0.000 0.658 123 V HN 0.462 nan 8.190 nan 0.000 0.452 124 L N -0.395 120.817 121.223 -0.019 0.000 2.093 124 L HA -0.160 4.179 4.340 -0.002 0.000 0.208 124 L C 2.632 179.496 176.870 -0.010 0.000 1.085 124 L CA 1.790 56.625 54.840 -0.008 0.000 0.755 124 L CB -1.001 41.056 42.059 -0.002 0.000 0.904 124 L HN 0.349 nan 8.230 nan 0.000 0.435 125 T N -0.448 114.095 114.554 -0.019 0.000 2.720 125 T HA -0.235 4.114 4.350 -0.002 0.000 0.268 125 T C 1.892 176.582 174.700 -0.018 0.000 1.037 125 T CA 1.719 63.808 62.100 -0.018 0.000 1.144 125 T CB -0.121 68.731 68.868 -0.027 0.000 0.864 125 T HN 0.122 nan 8.240 nan 0.000 0.444 126 K N 1.148 121.532 120.400 -0.027 0.000 2.032 126 K HA -0.041 4.278 4.320 -0.002 0.000 0.209 126 K C 2.091 178.686 176.600 -0.008 0.000 1.048 126 K CA 1.445 57.718 56.287 -0.023 0.000 0.927 126 K CB -0.457 32.024 32.500 -0.033 0.000 0.712 126 K HN 0.116 nan 8.250 nan 0.000 0.441 127 M N 1.118 120.716 119.600 -0.004 0.000 2.117 127 M HA -0.086 4.393 4.480 -0.002 0.000 0.262 127 M C 2.118 178.422 176.300 0.008 0.000 1.065 127 M CA 1.696 56.999 55.300 0.004 0.000 1.114 127 M CB -1.063 31.541 32.600 0.007 0.000 1.361 127 M HN 0.268 nan 8.290 nan 0.000 0.408 128 K N 0.621 121.024 120.400 0.006 0.000 2.057 128 K HA -0.177 4.142 4.320 -0.002 0.000 0.207 128 K C 1.765 178.374 176.600 0.015 0.000 1.049 128 K CA 1.572 57.864 56.287 0.010 0.000 0.931 128 K CB 0.016 32.519 32.500 0.005 0.000 0.714 128 K HN 0.402 nan 8.250 nan 0.000 0.440 129 E N 0.416 120.621 120.200 0.009 0.000 2.150 129 E HA -0.141 4.208 4.350 -0.002 0.000 0.193 129 E C 2.031 178.645 176.600 0.023 0.000 0.985 129 E CA 1.016 57.424 56.400 0.012 0.000 0.814 129 E CB -0.040 29.661 29.700 0.003 0.000 0.752 129 E HN 0.366 nan 8.360 nan 0.000 0.466 130 I N 1.107 121.690 120.570 0.022 0.000 2.226 130 I HA -0.263 3.906 4.170 -0.002 0.000 0.245 130 I C 2.523 178.677 176.117 0.061 0.000 1.100 130 I CA 0.962 62.281 61.300 0.032 0.000 1.374 130 I CB -0.259 37.750 38.000 0.016 0.000 1.057 130 I HN 0.091 nan 8.210 nan 0.000 0.413 131 A N 0.384 123.238 122.820 0.056 0.000 1.898 131 A HA -0.201 4.118 4.320 -0.002 0.000 0.216 131 A C 2.194 179.849 177.584 0.117 0.000 1.181 131 A CA 1.508 53.602 52.037 0.095 0.000 0.620 131 A CB -0.531 18.506 19.000 0.061 0.000 0.819 131 A HN 0.427 nan 8.150 nan 0.000 0.442 132 E N -0.199 120.040 120.200 0.064 0.000 2.110 132 E HA -0.111 4.238 4.350 -0.002 0.000 0.193 132 E C 2.264 178.886 176.600 0.035 0.000 0.988 132 E CA 0.898 57.321 56.400 0.039 0.000 0.804 132 E CB -0.272 29.440 29.700 0.020 0.000 0.745 132 E HN 0.623 nan 8.360 nan 0.000 0.458 133 A N 0.703 123.555 122.820 0.053 0.000 1.930 133 A HA -0.201 4.118 4.320 -0.002 0.000 0.217 133 A C 2.000 179.621 177.584 0.060 0.000 1.175 133 A CA 1.261 53.325 52.037 0.046 0.000 0.627 133 A CB -0.569 18.461 19.000 0.050 0.000 0.815 133 A HN 0.411 nan 8.150 nan 0.000 0.443 134 Y N 0.219 120.512 120.300 -0.011 0.000 2.206 134 Y HA 0.027 4.575 4.550 -0.003 0.000 0.292 134 Y C 1.792 177.683 175.900 -0.014 0.000 1.123 134 Y CA 1.548 59.640 58.100 -0.013 0.000 1.142 134 Y CB -0.220 38.231 38.460 -0.015 0.000 1.006 134 Y HN 0.164 nan 8.280 nan 0.000 0.518 135 L N -0.319 120.809 121.223 -0.159 0.000 2.313 135 L HA 0.087 4.426 4.340 -0.002 0.000 0.214 135 L C 1.899 178.671 176.870 -0.163 0.000 1.119 135 L CA 0.901 55.611 54.840 -0.217 0.000 0.809 135 L CB -0.882 41.156 42.059 -0.035 0.000 0.933 135 L HN 0.526 nan 8.230 nan 0.000 0.449 136 G N 0.276 109.014 108.800 -0.102 0.000 2.187 136 G HA2 -0.343 3.616 3.960 -0.002 0.000 0.261 136 G HA3 -0.343 3.616 3.960 -0.002 0.000 0.261 136 G C 0.104 174.974 174.900 -0.051 0.000 1.000 136 G CA 0.816 45.872 45.100 -0.073 0.000 0.718 136 G HN 0.552 nan 8.290 nan 0.000 0.519 137 K N -0.927 119.449 120.400 -0.040 0.000 2.480 137 K HA 0.879 5.197 4.320 -0.002 0.000 0.258 137 K C 0.089 176.682 176.600 -0.012 0.000 0.990 137 K CA 0.155 56.426 56.287 -0.027 0.000 0.857 137 K CB 0.851 33.331 32.500 -0.032 0.000 1.384 137 K HN 0.674 nan 8.250 nan 0.000 0.446 138 T N 1.702 116.251 114.554 -0.009 0.000 2.834 138 T HA 0.371 4.720 4.350 -0.002 0.000 0.298 138 T C -0.069 174.631 174.700 0.001 0.000 0.966 138 T CA -0.195 61.904 62.100 -0.003 0.000 1.141 138 T CB 0.471 69.337 68.868 -0.003 0.000 0.905 138 T HN 0.406 nan 8.240 nan 0.000 0.535 139 V N 4.659 124.577 119.914 0.006 0.000 2.370 139 V HA 0.289 4.408 4.120 -0.002 0.000 0.279 139 V C 0.871 176.968 176.094 0.005 0.000 1.029 139 V CA -0.155 62.151 62.300 0.009 0.000 0.870 139 V CB 1.429 33.262 31.823 0.017 0.000 0.984 139 V HN 1.058 nan 8.190 nan 0.000 0.451 140 T N 2.700 117.256 114.554 0.003 0.000 3.138 140 T HA 0.149 4.498 4.350 -0.002 0.000 0.245 140 T C 0.723 175.424 174.700 0.000 0.000 0.982 140 T CA -0.105 61.996 62.100 0.001 0.000 1.134 140 T CB 0.173 69.040 68.868 -0.000 0.000 1.032 140 T HN 0.524 nan 8.240 nan 0.000 0.442 141 N N 2.100 120.800 118.700 -0.001 0.000 2.529 141 N HA 0.640 5.379 4.740 -0.002 0.000 0.278 141 N C -0.675 174.834 175.510 -0.002 0.000 1.146 141 N CA 0.014 53.062 53.050 -0.003 0.000 0.980 141 N CB 1.286 39.770 38.487 -0.005 0.000 1.124 141 N HN 0.497 nan 8.380 nan 0.000 0.458 142 A N 0.898 123.715 122.820 -0.006 0.000 2.604 142 A HA 0.535 4.853 4.320 -0.002 0.000 0.295 142 A C -1.291 176.286 177.584 -0.012 0.000 1.067 142 A CA -0.618 51.415 52.037 -0.006 0.000 0.683 142 A CB 1.116 20.115 19.000 -0.002 0.000 1.281 142 A HN 0.315 nan 8.150 nan 0.000 0.407 143 V N 1.506 121.410 119.914 -0.016 0.000 2.417 143 V HA 0.547 4.665 4.120 -0.002 0.000 0.291 143 V C -0.454 175.630 176.094 -0.018 0.000 1.024 143 V CA -0.412 61.874 62.300 -0.023 0.000 0.861 143 V CB 1.481 33.283 31.823 -0.035 0.000 0.985 143 V HN 0.721 nan 8.190 nan 0.000 0.436 144 V N 4.242 124.146 119.914 -0.017 0.000 2.513 144 V HA 0.555 4.673 4.120 -0.002 0.000 0.299 144 V C 0.386 176.464 176.094 -0.027 0.000 1.035 144 V CA -0.560 61.731 62.300 -0.015 0.000 0.889 144 V CB 2.215 34.035 31.823 -0.005 0.000 0.988 144 V HN 0.981 nan 8.190 nan 0.000 0.440 145 T N 1.781 116.314 114.554 -0.036 0.000 2.918 145 T HA 0.828 5.176 4.350 -0.002 0.000 0.283 145 T C -0.338 174.295 174.700 -0.113 0.000 1.001 145 T CA -0.575 61.488 62.100 -0.062 0.000 1.041 145 T CB 1.756 70.595 68.868 -0.049 0.000 1.028 145 T HN 1.035 nan 8.240 nan 0.000 0.511 146 V N -2.296 117.513 119.914 -0.176 0.000 3.114 146 V HA 0.767 4.886 4.120 -0.002 0.000 0.308 146 V C -3.306 172.532 176.094 -0.426 0.000 1.168 146 V CA -3.210 58.853 62.300 -0.395 0.000 1.015 146 V CB 1.513 33.128 31.823 -0.346 0.000 1.050 146 V HN 0.684 nan 8.190 nan 0.000 0.433 147 P HA 0.335 nan 4.420 nan 0.000 0.272 147 P C 0.716 177.901 177.300 -0.191 0.000 1.223 147 P CA 0.550 63.441 63.100 -0.348 0.000 0.784 147 P CB 1.095 32.614 31.700 -0.302 0.000 0.923 148 A N 2.906 125.717 122.820 -0.015 0.000 1.978 148 A HA -0.225 4.093 4.320 -0.002 0.000 0.220 148 A C 1.829 179.478 177.584 0.108 0.000 1.170 148 A CA 1.776 53.839 52.037 0.042 0.000 0.636 148 A CB -1.777 17.261 19.000 0.064 0.000 0.810 148 A HN 0.774 nan 8.150 nan 0.000 0.448 149 Y N -2.327 118.018 120.300 0.074 0.000 2.561 149 Y HA 0.309 4.859 4.550 -0.000 0.000 0.291 149 Y C 0.202 176.253 175.900 0.251 0.000 1.141 149 Y CA -1.188 56.991 58.100 0.132 0.000 1.303 149 Y CB -0.520 38.005 38.460 0.109 0.000 1.015 149 Y HN 0.075 nan 8.280 nan 0.000 0.547 150 F N 4.097 123.674 119.950 -0.622 0.000 2.607 150 F HA 0.047 4.572 4.527 -0.003 0.000 0.374 150 F C 0.754 176.414 175.800 -0.233 0.000 1.104 150 F CA -0.766 56.908 58.000 -0.543 0.000 1.296 150 F CB -0.162 38.619 39.000 -0.365 0.000 1.085 150 F HN 0.355 nan 8.300 nan 0.000 0.584 151 N N 1.349 119.970 118.700 -0.131 0.000 2.418 151 N HA 0.115 4.853 4.740 -0.002 0.000 0.283 151 N C 0.488 175.964 175.510 -0.057 0.000 1.267 151 N CA -0.394 52.618 53.050 -0.063 0.000 0.975 151 N CB 0.217 38.665 38.487 -0.065 0.000 1.167 151 N HN 0.353 nan 8.380 nan 0.000 0.581 152 D N -0.896 119.482 120.400 -0.036 0.000 2.117 152 D HA -0.158 4.481 4.640 -0.002 0.000 0.197 152 D C 1.581 177.852 176.300 -0.048 0.000 0.987 152 D CA 1.259 55.242 54.000 -0.028 0.000 0.829 152 D CB -0.480 40.309 40.800 -0.018 0.000 0.961 152 D HN 0.553 nan 8.370 nan 0.000 0.460 153 S N 0.050 115.706 115.700 -0.074 0.000 2.355 153 S HA -0.174 4.295 4.470 -0.002 0.000 0.222 153 S C 1.874 176.398 174.600 -0.126 0.000 1.031 153 S CA 1.157 59.305 58.200 -0.086 0.000 0.993 153 S CB -0.045 63.105 63.200 -0.084 0.000 0.859 153 S HN 0.219 nan 8.310 nan 0.000 0.453 154 Q N 0.087 119.749 119.800 -0.230 0.000 2.124 154 Q HA -0.061 4.278 4.340 -0.002 0.000 0.202 154 Q C 2.502 178.442 176.000 -0.100 0.000 0.977 154 Q CA 1.371 56.936 55.803 -0.397 0.000 0.850 154 Q CB -0.127 27.942 28.738 -1.114 0.000 0.901 154 Q HN 0.504 nan 8.270 nan 0.000 0.429 155 R N 0.092 120.595 120.500 0.005 0.000 2.073 155 R HA -0.159 4.180 4.340 -0.002 0.000 0.229 155 R C 2.316 178.639 176.300 0.038 0.000 1.120 155 R CA 1.358 57.513 56.100 0.092 0.000 0.967 155 R CB -0.155 30.186 30.300 0.068 0.000 0.862 155 R HN 0.143 nan 8.270 nan 0.000 0.436 156 Q N 0.951 120.749 119.800 -0.002 0.000 2.061 156 Q HA -0.122 4.217 4.340 -0.002 0.000 0.204 156 Q C 1.934 177.927 176.000 -0.012 0.000 0.984 156 Q CA 2.153 57.949 55.803 -0.012 0.000 0.846 156 Q CB -0.275 28.446 28.738 -0.028 0.000 0.902 156 Q HN 0.336 nan 8.270 nan 0.000 0.421 157 A N -0.816 121.991 122.820 -0.022 0.000 1.933 157 A HA -0.165 4.153 4.320 -0.002 0.000 0.218 157 A C 2.287 179.883 177.584 0.020 0.000 1.175 157 A CA 1.921 53.948 52.037 -0.017 0.000 0.628 157 A CB -0.970 18.009 19.000 -0.034 0.000 0.814 157 A HN 0.505 nan 8.150 nan 0.000 0.444 158 T N -0.501 114.085 114.554 0.054 0.000 2.777 158 T HA -0.107 4.242 4.350 -0.002 0.000 0.266 158 T C 1.986 176.711 174.700 0.042 0.000 1.040 158 T CA 1.527 63.675 62.100 0.079 0.000 1.141 158 T CB -0.136 68.816 68.868 0.139 0.000 0.868 158 T HN 0.602 nan 8.240 nan 0.000 0.444 159 K N 0.851 121.268 120.400 0.029 0.000 2.057 159 K HA -0.161 4.158 4.320 -0.002 0.000 0.206 159 K C 1.636 178.240 176.600 0.007 0.000 1.050 159 K CA 1.553 57.848 56.287 0.014 0.000 0.935 159 K CB -0.126 32.379 32.500 0.007 0.000 0.715 159 K HN 0.153 nan 8.250 nan 0.000 0.439 160 D N 0.685 121.087 120.400 0.003 0.000 2.144 160 D HA -0.142 4.497 4.640 -0.002 0.000 0.199 160 D C 1.782 178.086 176.300 0.007 0.000 0.984 160 D CA 1.331 55.329 54.000 -0.003 0.000 0.834 160 D CB -0.215 40.574 40.800 -0.019 0.000 0.955 160 D HN 0.363 nan 8.370 nan 0.000 0.465 161 A N 0.751 123.580 122.820 0.015 0.000 1.933 161 A HA -0.052 4.267 4.320 -0.002 0.000 0.218 161 A C 2.378 179.971 177.584 0.014 0.000 1.175 161 A CA 2.131 54.180 52.037 0.021 0.000 0.628 161 A CB -1.056 17.960 19.000 0.027 0.000 0.814 161 A HN 0.313 nan 8.150 nan 0.000 0.444 162 G N -1.190 107.617 108.800 0.012 0.000 2.404 162 G HA2 -0.139 3.820 3.960 -0.002 0.000 0.215 162 G HA3 -0.139 3.820 3.960 -0.002 0.000 0.215 162 G C 1.587 176.490 174.900 0.006 0.000 1.174 162 G CA 1.611 46.716 45.100 0.008 0.000 0.780 162 G HN 0.416 nan 8.290 nan 0.000 0.537 163 T N 1.523 116.080 114.554 0.005 0.000 2.684 163 T HA -0.108 4.240 4.350 -0.002 0.000 0.267 163 T C 2.383 177.087 174.700 0.008 0.000 1.036 163 T CA 1.200 63.302 62.100 0.004 0.000 1.148 163 T CB -0.222 68.646 68.868 0.001 0.000 0.863 163 T HN 0.252 nan 8.240 nan 0.000 0.436 164 I N 1.302 121.880 120.570 0.012 0.000 2.335 164 I HA -0.168 4.000 4.170 -0.002 0.000 0.251 164 I C 2.639 178.766 176.117 0.016 0.000 1.129 164 I CA 1.047 62.359 61.300 0.019 0.000 1.402 164 I CB -0.366 37.652 38.000 0.030 0.000 1.069 164 I HN 0.180 nan 8.210 nan 0.000 0.424 165 A N 0.314 123.140 122.820 0.010 0.000 2.235 165 A HA 0.265 4.584 4.320 -0.002 0.000 0.208 165 A C 1.808 179.395 177.584 0.005 0.000 1.172 165 A CA 0.821 52.861 52.037 0.005 0.000 0.786 165 A CB -0.657 18.344 19.000 0.001 0.000 0.804 165 A HN 0.596 nan 8.150 nan 0.000 0.479 166 G N -1.441 107.363 108.800 0.006 0.000 2.132 166 G HA2 -0.183 3.776 3.960 -0.002 0.000 0.228 166 G HA3 -0.183 3.776 3.960 -0.002 0.000 0.228 166 G C -0.096 174.806 174.900 0.004 0.000 1.000 166 G CA 0.250 45.353 45.100 0.005 0.000 0.693 166 G HN 0.435 nan 8.290 nan 0.000 0.515 167 L N 0.046 121.271 121.223 0.003 0.000 2.325 167 L HA 0.528 4.867 4.340 -0.002 0.000 0.278 167 L C 0.253 177.123 176.870 0.000 0.000 1.023 167 L CA -1.200 53.641 54.840 0.002 0.000 0.811 167 L CB 1.701 43.761 42.059 0.002 0.000 1.249 167 L HN 0.154 nan 8.230 nan 0.000 0.431 168 N N 1.834 120.533 118.700 -0.001 0.000 2.500 168 N HA 0.200 4.939 4.740 -0.002 0.000 0.236 168 N C -0.943 174.564 175.510 -0.005 0.000 1.022 168 N CA -0.408 52.641 53.050 -0.003 0.000 0.935 168 N CB 1.124 39.609 38.487 -0.004 0.000 1.147 168 N HN 0.270 nan 8.380 nan 0.000 0.512 169 V N 6.125 126.036 119.914 -0.005 0.000 2.381 169 V HA 0.018 4.137 4.120 -0.002 0.000 0.257 169 V C 1.812 177.900 176.094 -0.010 0.000 1.057 169 V CA -0.084 62.212 62.300 -0.007 0.000 1.013 169 V CB -0.102 31.718 31.823 -0.004 0.000 1.069 169 V HN 0.734 nan 8.190 nan 0.000 0.484 170 L N 3.676 124.891 121.223 -0.014 0.000 2.046 170 L HA 0.002 4.341 4.340 -0.002 0.000 0.208 170 L C 1.333 178.190 176.870 -0.022 0.000 1.077 170 L CA 1.500 56.329 54.840 -0.018 0.000 0.747 170 L CB -0.137 41.909 42.059 -0.022 0.000 0.896 170 L HN 0.598 nan 8.230 nan 0.000 0.432 171 R N -1.023 119.463 120.500 -0.024 0.000 2.687 171 R HA 0.377 4.716 4.340 -0.002 0.000 0.265 171 R C -1.733 174.552 176.300 -0.026 0.000 1.048 171 R CA -0.655 55.429 56.100 -0.027 0.000 0.884 171 R CB 1.698 31.975 30.300 -0.038 0.000 1.258 171 R HN -0.190 nan 8.270 nan 0.000 0.469 172 I N 5.791 126.347 120.570 -0.022 0.000 2.330 172 I HA 0.382 4.551 4.170 -0.002 0.000 0.289 172 I C 0.247 176.344 176.117 -0.033 0.000 1.001 172 I CA -0.467 60.821 61.300 -0.020 0.000 1.193 172 I CB 1.087 39.086 38.000 -0.002 0.000 1.345 172 I HN 0.548 nan 8.210 nan 0.000 0.461 173 I N 3.856 124.399 120.570 -0.046 0.000 2.846 173 I HA 0.588 4.757 4.170 -0.002 0.000 0.307 173 I C -0.248 175.833 176.117 -0.060 0.000 1.053 173 I CA -0.946 60.318 61.300 -0.060 0.000 1.050 173 I CB 2.002 39.952 38.000 -0.084 0.000 1.239 173 I HN 0.250 nan 8.210 nan 0.000 0.439 174 N N 3.157 121.825 118.700 -0.053 0.000 2.513 174 N HA 0.076 4.815 4.740 -0.002 0.000 0.268 174 N C 0.575 176.065 175.510 -0.033 0.000 1.180 174 N CA 0.022 53.046 53.050 -0.043 0.000 0.948 174 N CB 1.096 39.581 38.487 -0.003 0.000 1.083 174 N HN 0.689 nan 8.380 nan 0.000 0.455 175 E N 2.224 122.397 120.200 -0.046 0.000 2.085 175 E HA -0.166 4.183 4.350 -0.002 0.000 0.194 175 E C -0.808 175.808 176.600 0.026 0.000 0.994 175 E CA 1.187 57.575 56.400 -0.020 0.000 0.801 175 E CB -0.496 29.179 29.700 -0.042 0.000 0.743 175 E HN 0.603 nan 8.360 nan 0.000 0.453 176 P HA -0.117 nan 4.420 nan 0.000 0.217 176 P C 1.201 178.594 177.300 0.154 0.000 1.150 176 P CA 1.388 64.537 63.100 0.083 0.000 0.832 176 P CB 0.003 31.744 31.700 0.069 0.000 0.787 177 T N 0.216 114.863 114.554 0.154 0.000 2.777 177 T HA -0.048 4.300 4.350 -0.002 0.000 0.266 177 T C 2.072 176.818 174.700 0.077 0.000 1.040 177 T CA 1.617 63.832 62.100 0.191 0.000 1.141 177 T CB -0.749 68.086 68.868 -0.054 0.000 0.868 177 T HN 0.077 nan 8.240 nan 0.000 0.444 178 A N 1.477 124.314 122.820 0.027 0.000 1.902 178 A HA 0.120 4.439 4.320 -0.002 0.000 0.217 178 A C 2.635 180.270 177.584 0.085 0.000 1.181 178 A CA 1.854 53.905 52.037 0.024 0.000 0.623 178 A CB -1.084 17.924 19.000 0.014 0.000 0.818 178 A HN 0.504 nan 8.150 nan 0.000 0.443 179 A N -0.210 122.678 122.820 0.114 0.000 1.933 179 A HA 0.159 4.478 4.320 -0.002 0.000 0.218 179 A C 2.483 180.202 177.584 0.224 0.000 1.175 179 A CA 2.070 54.197 52.037 0.150 0.000 0.628 179 A CB -0.938 18.150 19.000 0.147 0.000 0.814 179 A HN 1.048 nan 8.150 nan 0.000 0.444 180 A N -0.143 122.827 122.820 0.250 0.000 1.930 180 A HA -0.037 4.282 4.320 -0.002 0.000 0.217 180 A C 2.101 179.861 177.584 0.294 0.000 1.175 180 A CA 1.413 53.632 52.037 0.304 0.000 0.627 180 A CB -0.556 18.705 19.000 0.435 0.000 0.815 180 A HN 0.490 nan 8.150 nan 0.000 0.443 181 I N -0.191 120.511 120.570 0.221 0.000 2.286 181 I HA -0.280 3.889 4.170 -0.002 0.000 0.248 181 I C 2.951 179.134 176.117 0.111 0.000 1.115 181 I CA 0.943 62.320 61.300 0.128 0.000 1.392 181 I CB -0.328 37.678 38.000 0.010 0.000 1.065 181 I HN 0.365 nan 8.210 nan 0.000 0.418 182 A N 0.162 123.033 122.820 0.085 0.000 1.948 182 A HA -0.243 4.075 4.320 -0.002 0.000 0.220 182 A C 1.871 179.302 177.584 -0.255 0.000 1.177 182 A CA 1.687 53.689 52.037 -0.058 0.000 0.636 182 A CB -0.904 17.932 19.000 -0.273 0.000 0.815 182 A HN 0.499 nan 8.150 nan 0.000 0.449 183 Y N -0.752 119.530 120.300 -0.030 0.000 2.461 183 Y HA 0.345 4.894 4.550 -0.002 0.000 0.277 183 Y C 1.797 177.714 175.900 0.028 0.000 1.182 183 Y CA 0.217 58.301 58.100 -0.027 0.000 1.276 183 Y CB -0.107 38.333 38.460 -0.034 0.000 1.087 183 Y HN 0.453 nan 8.280 nan 0.000 0.519 184 G N 0.305 109.199 108.800 0.156 0.000 2.153 184 G HA2 -0.321 3.637 3.960 -0.002 0.000 0.252 184 G HA3 -0.321 3.637 3.960 -0.002 0.000 0.252 184 G C 0.926 175.909 174.900 0.139 0.000 0.994 184 G CA 0.594 45.774 45.100 0.132 0.000 0.698 184 G HN 0.475 nan 8.290 nan 0.000 0.521 185 L N 0.764 122.089 121.223 0.171 0.000 2.549 185 L HA 0.056 4.395 4.340 -0.002 0.000 0.229 185 L C 2.439 179.405 176.870 0.160 0.000 1.158 185 L CA 1.298 56.216 54.840 0.131 0.000 0.842 185 L CB -0.255 41.865 42.059 0.101 0.000 0.952 185 L HN 0.500 nan 8.230 nan 0.000 0.452 186 D N -0.228 120.318 120.400 0.244 0.000 2.348 186 D HA -0.085 4.554 4.640 -0.002 0.000 0.211 186 D C 0.573 176.974 176.300 0.168 0.000 0.998 186 D CA 0.041 54.229 54.000 0.313 0.000 0.873 186 D CB 0.014 40.980 40.800 0.276 0.000 0.925 186 D HN 0.190 nan 8.370 nan 0.000 0.524 187 K N 1.027 121.494 120.400 0.111 0.000 2.489 187 K HA 0.257 4.575 4.320 -0.002 0.000 0.278 187 K C 0.690 177.327 176.600 0.062 0.000 1.000 187 K CA 0.141 56.472 56.287 0.073 0.000 1.012 187 K CB 0.428 32.964 32.500 0.061 0.000 0.903 187 K HN 0.146 nan 8.250 nan 0.000 0.485 188 K N 1.291 121.721 120.400 0.050 0.000 2.401 188 K HA 0.118 4.437 4.320 -0.002 0.000 0.278 188 K C 0.323 176.938 176.600 0.025 0.000 1.018 188 K CA -0.145 56.166 56.287 0.039 0.000 0.981 188 K CB 1.123 33.642 32.500 0.033 0.000 0.933 188 K HN 0.490 nan 8.250 nan 0.000 0.477 189 V N 0.998 120.921 119.914 0.016 0.000 3.440 189 V HA 0.363 4.481 4.120 -0.002 0.000 0.301 189 V C 1.347 177.440 176.094 -0.002 0.000 1.555 189 V CA 1.448 63.749 62.300 0.003 0.000 1.095 189 V CB -0.460 31.358 31.823 -0.008 0.000 0.936 189 V HN 1.777 nan 8.190 nan 0.000 0.452 190 G N 1.738 110.540 108.800 0.005 0.000 5.155 190 G HA2 -0.247 3.711 3.960 -0.002 0.000 0.239 190 G HA3 -0.247 3.711 3.960 -0.002 0.000 0.239 190 G C 0.733 175.633 174.900 -0.000 0.000 1.409 190 G CA 0.061 45.163 45.100 0.003 0.000 0.927 190 G HN 1.846 nan 8.290 nan 0.000 0.710 191 A N 2.006 124.819 122.820 -0.011 0.000 2.440 191 A HA 0.562 4.881 4.320 -0.002 0.000 0.251 191 A C 0.682 178.258 177.584 -0.013 0.000 1.089 191 A CA 0.921 52.949 52.037 -0.014 0.000 0.779 191 A CB 0.000 18.982 19.000 -0.031 0.000 1.022 191 A HN 1.272 nan 8.150 nan 0.000 0.492 192 E N 2.466 122.667 120.200 0.003 0.000 2.404 192 E HA 0.398 4.747 4.350 -0.002 0.000 0.261 192 E C -0.575 176.049 176.600 0.040 0.000 1.074 192 E CA -0.352 56.055 56.400 0.011 0.000 0.917 192 E CB 0.652 30.362 29.700 0.017 0.000 0.965 192 E HN 0.488 nan 8.360 nan 0.000 0.433 193 R N 2.036 122.566 120.500 0.050 0.000 2.686 193 R HA 0.379 4.718 4.340 -0.002 0.000 0.286 193 R C -0.923 175.448 176.300 0.118 0.000 0.969 193 R CA -1.099 55.119 56.100 0.198 0.000 0.898 193 R CB 1.486 31.843 30.300 0.095 0.000 1.183 193 R HN 0.591 nan 8.270 nan 0.000 0.456 194 N N 1.266 120.028 118.700 0.103 0.000 2.437 194 N HA 0.307 5.046 4.740 -0.002 0.000 0.259 194 N C -0.747 174.677 175.510 -0.143 0.000 0.983 194 N CA -0.303 52.668 53.050 -0.132 0.000 0.937 194 N CB 2.072 40.402 38.487 -0.261 0.000 1.122 194 N HN 0.175 nan 8.380 nan 0.000 0.499 195 V N 2.759 122.598 119.914 -0.125 0.000 2.555 195 V HA 0.448 4.567 4.120 -0.002 0.000 0.302 195 V C 0.014 176.053 176.094 -0.091 0.000 1.038 195 V CA -0.925 61.304 62.300 -0.118 0.000 0.887 195 V CB 2.217 33.965 31.823 -0.125 0.000 0.991 195 V HN 0.469 nan 8.190 nan 0.000 0.434 196 L N 5.628 126.796 121.223 -0.092 0.000 2.305 196 L HA 0.604 4.943 4.340 -0.002 0.000 0.284 196 L C -0.922 175.949 176.870 0.001 0.000 1.013 196 L CA -0.402 54.420 54.840 -0.030 0.000 0.819 196 L CB 0.986 43.032 42.059 -0.023 0.000 1.227 196 L HN 0.456 nan 8.230 nan 0.000 0.417 197 I N 5.622 126.216 120.570 0.041 0.000 2.307 197 I HA 0.183 4.352 4.170 -0.002 0.000 0.289 197 I C -0.544 175.648 176.117 0.124 0.000 1.021 197 I CA -0.143 61.199 61.300 0.071 0.000 1.224 197 I CB 0.786 38.818 38.000 0.054 0.000 1.376 197 I HN 0.520 nan 8.210 nan 0.000 0.470 198 F N 6.527 126.492 119.950 0.025 0.000 2.334 198 F HA 0.359 4.884 4.527 -0.002 0.000 0.367 198 F C -0.045 175.828 175.800 0.121 0.000 1.115 198 F CA -0.384 57.671 58.000 0.092 0.000 1.116 198 F CB 0.526 39.605 39.000 0.131 0.000 1.230 198 F HN 0.377 nan 8.300 nan 0.000 0.484 199 D N 6.902 127.229 120.400 -0.121 0.000 2.453 199 D HA 0.224 4.863 4.640 -0.002 0.000 0.238 199 D C -1.640 174.673 176.300 0.021 0.000 1.088 199 D CA -0.349 53.640 54.000 -0.018 0.000 0.854 199 D CB 1.389 42.169 40.800 -0.033 0.000 1.076 199 D HN 0.525 nan 8.370 nan 0.000 0.533 200 L N 4.711 126.010 121.223 0.127 0.000 2.324 200 L HA 0.646 4.984 4.340 -0.002 0.000 0.274 200 L C 0.376 177.343 176.870 0.162 0.000 1.012 200 L CA -0.253 54.703 54.840 0.194 0.000 0.859 200 L CB 1.193 43.354 42.059 0.170 0.000 1.224 200 L HN 0.393 nan 8.230 nan 0.000 0.429 201 G N 2.204 111.081 108.800 0.130 0.000 2.773 201 G HA2 0.404 4.363 3.960 -0.002 0.000 0.186 201 G HA3 0.404 4.363 3.960 -0.002 0.000 0.186 201 G C 0.669 175.630 174.900 0.102 0.000 1.411 201 G CA -0.003 45.164 45.100 0.113 0.000 1.054 201 G HN 0.652 nan 8.290 nan 0.000 0.579 202 G N -1.373 107.502 108.800 0.124 0.000 2.539 202 G HA2 0.335 4.294 3.960 -0.002 0.000 0.215 202 G HA3 0.335 4.294 3.960 -0.002 0.000 0.215 202 G C 1.126 176.075 174.900 0.082 0.000 1.141 202 G CA 1.406 46.585 45.100 0.132 0.000 0.806 202 G HN 1.055 nan 8.290 nan 0.000 0.533 203 G N -0.828 108.023 108.800 0.085 0.000 2.663 203 G HA2 0.360 4.319 3.960 -0.002 0.000 0.200 203 G HA3 0.360 4.319 3.960 -0.002 0.000 0.200 203 G C 0.415 175.328 174.900 0.023 0.000 1.114 203 G CA 0.944 46.083 45.100 0.064 0.000 0.861 203 G HN 0.681 nan 8.290 nan 0.000 0.702 204 T N -1.931 112.646 114.554 0.039 0.000 2.906 204 T HA 0.688 5.037 4.350 -0.002 0.000 0.295 204 T C -1.648 173.111 174.700 0.097 0.000 1.061 204 T CA -0.908 61.209 62.100 0.027 0.000 1.000 204 T CB 2.714 71.583 68.868 0.003 0.000 1.103 204 T HN 0.144 nan 8.240 nan 0.000 0.486 205 F N 3.019 122.913 119.950 -0.094 0.000 2.482 205 F HA 0.749 5.275 4.527 -0.002 0.000 0.331 205 F C -1.027 174.686 175.800 -0.146 0.000 1.115 205 F CA -1.119 56.799 58.000 -0.137 0.000 0.955 205 F CB 1.503 40.425 39.000 -0.129 0.000 1.136 205 F HN 0.827 nan 8.300 nan 0.000 0.452 206 K N 5.696 125.633 120.400 -0.772 0.000 2.543 206 K HA 0.659 4.978 4.320 -0.002 0.000 0.255 206 K C -2.335 173.861 176.600 -0.673 0.000 0.934 206 K CA -0.712 55.166 56.287 -0.682 0.000 0.810 206 K CB 1.354 33.687 32.500 -0.278 0.000 1.315 206 K HN 0.412 nan 8.250 nan 0.000 0.433 207 V N 1.233 120.819 119.914 -0.546 0.000 2.588 207 V HA 0.545 4.663 4.120 -0.002 0.000 0.304 207 V C -0.617 175.397 176.094 -0.133 0.000 1.042 207 V CA -0.609 61.515 62.300 -0.292 0.000 0.877 207 V CB 1.939 33.622 31.823 -0.235 0.000 0.996 207 V HN 0.899 nan 8.190 nan 0.000 0.425 208 S N 4.695 120.365 115.700 -0.050 0.000 2.536 208 S HA 0.723 5.192 4.470 -0.002 0.000 0.287 208 S C -0.745 173.860 174.600 0.008 0.000 1.101 208 S CA -0.503 57.690 58.200 -0.012 0.000 0.950 208 S CB 1.765 64.969 63.200 0.008 0.000 1.056 208 S HN 0.541 nan 8.310 nan 0.000 0.481 209 I N 3.340 123.915 120.570 0.009 0.000 2.382 209 I HA 0.416 4.584 4.170 -0.002 0.000 0.286 209 I C -1.054 175.051 176.117 -0.019 0.000 1.002 209 I CA -0.503 60.797 61.300 -0.000 0.000 1.135 209 I CB 1.116 39.125 38.000 0.015 0.000 1.288 209 I HN 0.317 nan 8.210 nan 0.000 0.448 210 L N 5.437 126.625 121.223 -0.059 0.000 2.334 210 L HA 0.626 4.965 4.340 -0.002 0.000 0.273 210 L C -0.275 176.503 176.870 -0.153 0.000 1.013 210 L CA -0.622 54.153 54.840 -0.108 0.000 0.816 210 L CB 2.104 44.051 42.059 -0.188 0.000 1.278 210 L HN 0.439 nan 8.230 nan 0.000 0.431 211 T N 3.026 117.493 114.554 -0.145 0.000 2.791 211 T HA 0.601 4.950 4.350 -0.002 0.000 0.288 211 T C -0.264 174.328 174.700 -0.181 0.000 0.999 211 T CA -0.221 61.808 62.100 -0.119 0.000 0.952 211 T CB 0.897 69.736 68.868 -0.049 0.000 0.938 211 T HN 0.273 nan 8.240 nan 0.000 0.444 212 I N 3.040 123.482 120.570 -0.214 0.000 2.355 212 I HA 0.434 4.603 4.170 -0.002 0.000 0.288 212 I C 0.166 176.244 176.117 -0.065 0.000 0.999 212 I CA -0.557 60.605 61.300 -0.230 0.000 1.163 212 I CB 1.443 39.198 38.000 -0.408 0.000 1.316 212 I HN 0.548 nan 8.210 nan 0.000 0.454 213 E N 6.553 126.752 120.200 -0.002 0.000 2.244 213 E HA 0.192 4.541 4.350 -0.002 0.000 0.260 213 E C -1.134 175.496 176.600 0.050 0.000 0.884 213 E CA -0.517 55.895 56.400 0.021 0.000 0.777 213 E CB 0.940 30.651 29.700 0.018 0.000 1.197 213 E HN 0.570 nan 8.360 nan 0.000 0.416 214 D N 3.763 124.191 120.400 0.048 0.000 2.689 214 D HA -0.215 4.424 4.640 -0.002 0.000 0.237 214 D C 0.781 177.130 176.300 0.083 0.000 1.148 214 D CA 1.523 55.556 54.000 0.054 0.000 0.656 214 D CB -1.365 39.459 40.800 0.040 0.000 1.050 214 D HN 1.002 nan 8.370 nan 0.000 0.426 215 G N -0.764 108.113 108.800 0.128 0.000 2.220 215 G HA2 -0.357 3.602 3.960 -0.002 0.000 0.269 215 G HA3 -0.357 3.602 3.960 -0.002 0.000 0.269 215 G C 0.465 175.522 174.900 0.262 0.000 0.977 215 G CA 0.418 45.633 45.100 0.192 0.000 0.634 215 G HN 0.572 nan 8.290 nan 0.000 0.539 216 I N 1.221 121.923 120.570 0.221 0.000 2.325 216 I HA 0.378 4.547 4.170 -0.002 0.000 0.291 216 I C -0.089 176.240 176.117 0.353 0.000 1.019 216 I CA -0.787 60.651 61.300 0.229 0.000 1.302 216 I CB 0.591 38.662 38.000 0.118 0.000 1.401 216 I HN -0.110 nan 8.210 nan 0.000 0.485 217 F N 5.216 125.174 119.950 0.013 0.000 2.390 217 F HA 0.225 4.751 4.527 -0.001 0.000 0.361 217 F C 0.785 176.595 175.800 0.016 0.000 1.124 217 F CA -0.779 57.230 58.000 0.015 0.000 1.149 217 F CB 0.442 39.450 39.000 0.014 0.000 1.160 217 F HN 0.430 nan 8.300 nan 0.000 0.501 218 E N 3.829 124.084 120.200 0.092 0.000 2.055 218 E HA 0.327 4.676 4.350 -0.002 0.000 0.274 218 E C -1.105 175.516 176.600 0.034 0.000 0.949 218 E CA -0.490 55.945 56.400 0.058 0.000 0.775 218 E CB 0.974 30.691 29.700 0.027 0.000 1.097 218 E HN 0.339 nan 8.360 nan 0.000 0.404 219 V N 6.102 126.052 119.914 0.060 0.000 2.409 219 V HA -0.040 4.078 4.120 -0.002 0.000 0.270 219 V C 1.332 177.442 176.094 0.028 0.000 1.019 219 V CA 0.218 62.546 62.300 0.046 0.000 1.066 219 V CB 0.566 32.426 31.823 0.062 0.000 1.021 219 V HN 0.654 nan 8.190 nan 0.000 0.476 220 K N 3.655 124.062 120.400 0.012 0.000 2.167 220 K HA 0.030 4.349 4.320 -0.002 0.000 0.203 220 K C 0.734 177.344 176.600 0.017 0.000 1.052 220 K CA 1.061 57.354 56.287 0.010 0.000 0.956 220 K CB 0.214 32.713 32.500 -0.001 0.000 0.735 220 K HN 0.921 nan 8.250 nan 0.000 0.451 221 S N -2.438 113.272 115.700 0.018 0.000 2.627 221 S HA 0.544 5.013 4.470 -0.002 0.000 0.268 221 S C -1.084 173.523 174.600 0.012 0.000 1.130 221 S CA -0.672 57.538 58.200 0.018 0.000 0.819 221 S CB 1.401 64.613 63.200 0.020 0.000 1.100 221 S HN 0.110 nan 8.310 nan 0.000 0.465 222 T N -1.490 113.066 114.554 0.003 0.000 2.894 222 T HA 0.961 5.309 4.350 -0.002 0.000 0.309 222 T C -0.490 174.184 174.700 -0.044 0.000 1.208 222 T CA -0.401 61.687 62.100 -0.019 0.000 1.016 222 T CB 1.091 69.960 68.868 0.002 0.000 1.192 222 T HN 2.181 nan 8.240 nan 0.000 0.491 223 A N -0.061 122.699 122.820 -0.101 0.000 2.566 223 A HA 1.044 5.363 4.320 -0.002 0.000 0.290 223 A C -0.129 177.301 177.584 -0.257 0.000 1.071 223 A CA -0.168 51.794 52.037 -0.126 0.000 0.658 223 A CB 1.113 20.065 19.000 -0.080 0.000 1.285 223 A HN 2.304 nan 8.150 nan 0.000 0.427 224 G N -0.586 108.077 108.800 -0.230 0.000 2.345 224 G HA2 0.504 4.463 3.960 -0.002 0.000 0.285 224 G HA3 0.504 4.463 3.960 -0.002 0.000 0.285 224 G C -2.459 172.391 174.900 -0.083 0.000 1.297 224 G CA 0.253 45.147 45.100 -0.344 0.000 0.875 224 G HN 1.158 nan 8.290 nan 0.000 0.506 225 D N -0.335 120.066 120.400 0.003 0.000 2.479 225 D HA 0.461 5.100 4.640 -0.002 0.000 0.246 225 D C 1.531 177.840 176.300 0.015 0.000 1.336 225 D CA 0.358 54.403 54.000 0.075 0.000 0.967 225 D CB 1.344 42.262 40.800 0.196 0.000 1.275 225 D HN 0.601 nan 8.370 nan 0.000 0.577 226 T N 0.050 114.558 114.554 -0.077 0.000 3.025 226 T HA -0.105 4.243 4.350 -0.002 0.000 0.270 226 T C 0.806 175.257 174.700 -0.416 0.000 1.126 226 T CA 0.977 62.943 62.100 -0.224 0.000 1.105 226 T CB -0.174 68.525 68.868 -0.282 0.000 0.884 226 T HN 0.442 nan 8.240 nan 0.000 0.522 227 H N -0.207 118.871 119.070 0.013 0.000 2.528 227 H HA 0.525 5.080 4.556 -0.002 0.000 0.256 227 H C -0.907 174.414 175.328 -0.012 0.000 1.204 227 H CA -0.643 55.402 56.048 -0.004 0.000 0.955 227 H CB 0.460 30.200 29.762 -0.036 0.000 1.817 227 H HN 0.243 nan 8.280 nan 0.000 0.579 228 L N 0.613 121.868 121.223 0.054 0.000 2.439 228 L HA 0.689 5.028 4.340 -0.002 0.000 0.270 228 L C -0.347 176.495 176.870 -0.046 0.000 0.972 228 L CA -0.173 54.672 54.840 0.008 0.000 0.836 228 L CB 1.751 43.851 42.059 0.067 0.000 1.255 228 L HN 0.295 nan 8.230 nan 0.000 0.404 229 G N 1.875 110.539 108.800 -0.228 0.000 2.548 229 G HA2 0.412 4.371 3.960 -0.002 0.000 0.301 229 G HA3 0.412 4.371 3.960 -0.002 0.000 0.301 229 G C 0.283 174.810 174.900 -0.622 0.000 1.349 229 G CA -0.119 44.830 45.100 -0.252 0.000 0.792 229 G HN 0.805 nan 8.290 nan 0.000 0.481 230 G N -0.484 108.127 108.800 -0.315 0.000 2.475 230 G HA2 -0.130 3.829 3.960 -0.002 0.000 0.220 230 G HA3 -0.130 3.829 3.960 -0.002 0.000 0.220 230 G C 1.198 176.005 174.900 -0.155 0.000 1.125 230 G CA 1.618 46.600 45.100 -0.196 0.000 0.755 230 G HN 0.668 nan 8.290 nan 0.000 0.565 231 E N 0.534 120.676 120.200 -0.097 0.000 2.204 231 E HA -0.106 4.243 4.350 -0.002 0.000 0.195 231 E C 1.783 178.351 176.600 -0.052 0.000 0.990 231 E CA 0.939 57.330 56.400 -0.014 0.000 0.821 231 E CB -0.032 29.686 29.700 0.030 0.000 0.750 231 E HN 0.447 nan 8.360 nan 0.000 0.477 232 D N 0.049 120.320 120.400 -0.214 0.000 2.183 232 D HA -0.094 4.545 4.640 -0.002 0.000 0.203 232 D C 1.629 177.928 176.300 -0.002 0.000 0.969 232 D CA 0.758 54.666 54.000 -0.153 0.000 0.842 232 D CB -0.030 40.633 40.800 -0.228 0.000 0.957 232 D HN 0.167 nan 8.370 nan 0.000 0.484 233 F N 1.913 121.935 119.950 0.121 0.000 2.206 233 F HA -0.039 4.487 4.527 -0.002 0.000 0.298 233 F C 2.127 178.045 175.800 0.197 0.000 1.090 233 F CA 0.294 58.378 58.000 0.140 0.000 1.323 233 F CB -0.868 38.324 39.000 0.320 0.000 1.028 233 F HN -0.150 nan 8.300 nan 0.000 0.492 234 D N 0.267 120.867 120.400 0.333 0.000 2.117 234 D HA -0.175 4.463 4.640 -0.002 0.000 0.197 234 D C 1.829 178.255 176.300 0.211 0.000 0.987 234 D CA 1.240 55.402 54.000 0.269 0.000 0.829 234 D CB -0.695 40.217 40.800 0.187 0.000 0.961 234 D HN 0.255 nan 8.370 nan 0.000 0.460 235 N N 0.378 119.168 118.700 0.150 0.000 2.061 235 N HA -0.126 4.613 4.740 -0.002 0.000 0.193 235 N C 1.746 177.322 175.510 0.109 0.000 1.030 235 N CA 1.002 54.118 53.050 0.110 0.000 0.856 235 N CB 0.113 38.639 38.487 0.065 0.000 1.023 235 N HN 0.007 nan 8.380 nan 0.000 0.424 236 R N 0.225 120.785 120.500 0.100 0.000 2.105 236 R HA -0.057 4.282 4.340 -0.002 0.000 0.239 236 R C 2.024 178.366 176.300 0.069 0.000 1.135 236 R CA 1.124 57.252 56.100 0.046 0.000 0.967 236 R CB -0.618 29.665 30.300 -0.028 0.000 0.861 236 R HN 0.469 nan 8.270 nan 0.000 0.442 237 M N -0.172 119.518 119.600 0.151 0.000 2.200 237 M HA -0.101 4.378 4.480 -0.002 0.000 0.265 237 M C 2.326 178.801 176.300 0.292 0.000 1.066 237 M CA 1.126 56.552 55.300 0.210 0.000 1.127 237 M CB -0.300 32.522 32.600 0.370 0.000 1.379 237 M HN -0.155 nan 8.290 nan 0.000 0.420 238 V N 1.395 121.468 119.914 0.265 0.000 2.255 238 V HA -0.311 3.808 4.120 -0.002 0.000 0.247 238 V C 1.700 177.906 176.094 0.187 0.000 1.051 238 V CA 2.338 64.787 62.300 0.248 0.000 1.018 238 V CB -1.065 30.854 31.823 0.159 0.000 0.641 238 V HN 0.540 nan 8.190 nan 0.000 0.445 239 N N -0.790 117.984 118.700 0.123 0.000 2.166 239 N HA -0.232 4.507 4.740 -0.002 0.000 0.186 239 N C 1.889 177.442 175.510 0.072 0.000 1.019 239 N CA 1.316 54.412 53.050 0.077 0.000 0.856 239 N CB -0.281 38.236 38.487 0.051 0.000 0.993 239 N HN 0.650 nan 8.380 nan 0.000 0.426 240 H N 0.042 119.078 119.070 -0.057 0.000 2.353 240 H HA -0.065 4.490 4.556 -0.002 0.000 0.300 240 H C 1.304 176.540 175.328 -0.154 0.000 1.090 240 H CA 1.629 57.571 56.048 -0.176 0.000 1.327 240 H CB -0.121 29.430 29.762 -0.351 0.000 1.383 240 H HN 0.148 nan 8.280 nan 0.000 0.508 241 F N -0.308 119.725 119.950 0.139 0.000 2.456 241 F HA 0.055 4.581 4.527 -0.002 0.000 0.298 241 F C 2.279 178.090 175.800 0.018 0.000 1.104 241 F CA 0.465 58.557 58.000 0.153 0.000 1.435 241 F CB -0.285 38.932 39.000 0.362 0.000 1.078 241 F HN 0.207 nan 8.300 nan 0.000 0.546 242 I N -0.394 120.252 120.570 0.127 0.000 2.252 242 I HA -0.285 3.884 4.170 -0.002 0.000 0.245 242 I C 2.590 178.722 176.117 0.024 0.000 1.102 242 I CA 1.155 62.462 61.300 0.012 0.000 1.385 242 I CB -0.611 37.382 38.000 -0.011 0.000 1.064 242 I HN 0.082 nan 8.210 nan 0.000 0.414 243 A N 0.199 123.019 122.820 0.001 0.000 1.902 243 A HA -0.262 4.056 4.320 -0.002 0.000 0.217 243 A C 2.302 179.880 177.584 -0.010 0.000 1.181 243 A CA 1.861 53.884 52.037 -0.024 0.000 0.623 243 A CB -0.594 18.366 19.000 -0.066 0.000 0.818 243 A HN 0.477 nan 8.150 nan 0.000 0.443 244 E N -1.399 118.807 120.200 0.011 0.000 2.077 244 E HA -0.195 4.154 4.350 -0.002 0.000 0.193 244 E C 1.775 178.468 176.600 0.156 0.000 0.989 244 E CA 1.241 57.708 56.400 0.113 0.000 0.800 244 E CB -0.247 29.644 29.700 0.318 0.000 0.746 244 E HN 0.598 nan 8.360 nan 0.000 0.452 245 F N 1.645 121.563 119.950 -0.052 0.000 2.134 245 F HA -0.148 4.378 4.527 -0.002 0.000 0.299 245 F C 2.343 178.111 175.800 -0.053 0.000 1.097 245 F CA 1.770 59.678 58.000 -0.154 0.000 1.264 245 F CB -0.033 38.676 39.000 -0.485 0.000 1.001 245 F HN -0.121 nan 8.300 nan 0.000 0.479 246 K N 0.019 120.492 120.400 0.122 0.000 2.097 246 K HA -0.186 4.132 4.320 -0.002 0.000 0.206 246 K C 2.343 178.924 176.600 -0.032 0.000 1.049 246 K CA 1.291 57.609 56.287 0.051 0.000 0.933 246 K CB -0.089 32.432 32.500 0.036 0.000 0.717 246 K HN 0.218 nan 8.250 nan 0.000 0.442 247 R N 0.023 120.493 120.500 -0.050 0.000 2.062 247 R HA -0.117 4.222 4.340 -0.002 0.000 0.231 247 R C 2.681 178.896 176.300 -0.142 0.000 1.136 247 R CA 2.056 58.113 56.100 -0.072 0.000 0.948 247 R CB -0.306 29.963 30.300 -0.052 0.000 0.845 247 R HN 0.142 nan 8.270 nan 0.000 0.430 248 K N 0.566 120.814 120.400 -0.253 0.000 2.217 248 K HA -0.101 4.218 4.320 -0.002 0.000 0.202 248 K C 1.479 177.698 176.600 -0.635 0.000 1.051 248 K CA 1.444 57.454 56.287 -0.461 0.000 0.952 248 K CB -0.496 31.643 32.500 -0.600 0.000 0.736 248 K HN 0.394 nan 8.250 nan 0.000 0.453 249 H N -1.764 117.135 119.070 -0.285 0.000 2.893 249 H HA 0.226 4.781 4.556 -0.002 0.000 0.270 249 H C 1.198 176.443 175.328 -0.139 0.000 1.095 249 H CA 0.642 56.512 56.048 -0.298 0.000 1.186 249 H CB 0.756 30.115 29.762 -0.673 0.000 1.562 249 H HN 0.534 nan 8.280 nan 0.000 0.536 250 K N 1.507 121.894 120.400 -0.020 0.000 3.016 250 K HA -0.254 4.065 4.320 -0.002 0.000 0.262 250 K C 0.052 176.692 176.600 0.065 0.000 1.043 250 K CA 1.681 57.979 56.287 0.018 0.000 0.761 250 K CB -2.833 29.678 32.500 0.019 0.000 1.230 250 K HN 0.494 nan 8.250 nan 0.000 0.485 251 K N -0.143 120.319 120.400 0.104 0.000 2.378 251 K HA 0.494 4.813 4.320 -0.002 0.000 0.252 251 K C -1.327 175.316 176.600 0.073 0.000 0.931 251 K CA -0.865 55.507 56.287 0.142 0.000 0.794 251 K CB 1.871 34.552 32.500 0.302 0.000 1.181 251 K HN 0.339 nan 8.250 nan 0.000 0.425 252 D N 3.036 123.394 120.400 -0.071 0.000 2.392 252 D HA 0.163 4.802 4.640 -0.002 0.000 0.228 252 D C 0.792 176.849 176.300 -0.404 0.000 1.074 252 D CA -0.607 53.305 54.000 -0.147 0.000 0.838 252 D CB 0.732 41.493 40.800 -0.065 0.000 1.067 252 D HN 0.579 nan 8.370 nan 0.000 0.511 253 I N 0.627 120.872 120.570 -0.542 0.000 3.578 253 I HA 0.032 4.201 4.170 -0.002 0.000 0.295 253 I C 1.171 177.124 176.117 -0.273 0.000 1.280 253 I CA -0.118 60.760 61.300 -0.704 0.000 1.347 253 I CB 0.080 37.617 38.000 -0.772 0.000 1.051 253 I HN 0.093 nan 8.210 nan 0.000 0.460 254 S N 1.881 117.478 115.700 -0.171 0.000 2.400 254 S HA -0.181 4.287 4.470 -0.002 0.000 0.234 254 S C 1.605 176.192 174.600 -0.023 0.000 1.049 254 S CA 1.814 59.971 58.200 -0.071 0.000 1.039 254 S CB -0.333 62.841 63.200 -0.044 0.000 0.856 254 S HN 0.600 nan 8.310 nan 0.000 0.465 255 E N 0.907 121.104 120.200 -0.005 0.000 2.479 255 E HA 0.134 4.482 4.350 -0.002 0.000 0.193 255 E C 0.238 176.882 176.600 0.072 0.000 1.049 255 E CA -0.056 56.367 56.400 0.039 0.000 0.870 255 E CB -0.277 29.453 29.700 0.049 0.000 0.944 255 E HN 0.388 nan 8.360 nan 0.000 0.492 256 N N 1.814 120.567 118.700 0.087 0.000 2.645 256 N HA 0.045 4.784 4.740 -0.002 0.000 0.233 256 N C 0.701 176.254 175.510 0.073 0.000 1.058 256 N CA -0.032 53.092 53.050 0.123 0.000 0.942 256 N CB 0.476 39.116 38.487 0.255 0.000 1.210 256 N HN -0.052 nan 8.380 nan 0.000 0.512 257 K N 1.627 122.066 120.400 0.066 0.000 2.077 257 K HA -0.249 4.070 4.320 -0.002 0.000 0.213 257 K C 1.835 178.472 176.600 0.061 0.000 1.051 257 K CA 1.539 57.864 56.287 0.064 0.000 0.929 257 K CB 0.097 32.640 32.500 0.072 0.000 0.715 257 K HN 0.449 nan 8.250 nan 0.000 0.451 258 R N 0.549 121.085 120.500 0.059 0.000 2.066 258 R HA -0.112 4.227 4.340 -0.002 0.000 0.232 258 R C 2.278 178.602 176.300 0.041 0.000 1.131 258 R CA 1.365 57.496 56.100 0.052 0.000 0.955 258 R CB -0.251 30.077 30.300 0.046 0.000 0.851 258 R HN 0.218 nan 8.270 nan 0.000 0.432 259 A N 0.276 123.122 122.820 0.042 0.000 1.908 259 A HA -0.135 4.183 4.320 -0.002 0.000 0.218 259 A C 2.258 179.832 177.584 -0.016 0.000 1.181 259 A CA 1.788 53.833 52.037 0.013 0.000 0.627 259 A CB -0.646 18.374 19.000 0.033 0.000 0.818 259 A HN 0.243 nan 8.150 nan 0.000 0.445 260 V N -0.295 119.617 119.914 -0.004 0.000 2.343 260 V HA -0.222 3.897 4.120 -0.002 0.000 0.247 260 V C 2.672 178.785 176.094 0.032 0.000 1.051 260 V CA 2.347 64.650 62.300 0.005 0.000 1.036 260 V CB -0.762 31.071 31.823 0.017 0.000 0.654 260 V HN 0.587 nan 8.190 nan 0.000 0.451 261 R N 0.301 120.825 120.500 0.041 0.000 2.092 261 R HA -0.053 4.285 4.340 -0.002 0.000 0.231 261 R C 2.370 178.692 176.300 0.036 0.000 1.119 261 R CA 1.436 57.564 56.100 0.046 0.000 0.970 261 R CB -0.388 29.945 30.300 0.056 0.000 0.864 261 R HN 0.458 nan 8.270 nan 0.000 0.440 262 R N -0.426 120.092 120.500 0.030 0.000 2.075 262 R HA -0.091 4.248 4.340 -0.002 0.000 0.232 262 R C 2.102 178.420 176.300 0.031 0.000 1.126 262 R CA 1.361 57.476 56.100 0.026 0.000 0.963 262 R CB -0.589 29.726 30.300 0.024 0.000 0.858 262 R HN 0.167 nan 8.270 nan 0.000 0.435 263 L N 1.303 122.546 121.223 0.033 0.000 2.093 263 L HA -0.123 4.216 4.340 -0.002 0.000 0.208 263 L C 2.397 179.319 176.870 0.086 0.000 1.085 263 L CA 1.664 56.539 54.840 0.058 0.000 0.755 263 L CB -0.407 41.679 42.059 0.046 0.000 0.904 263 L HN -0.009 nan 8.230 nan 0.000 0.435 264 R N -1.171 119.377 120.500 0.079 0.000 2.073 264 R HA -0.162 4.177 4.340 -0.002 0.000 0.234 264 R C 2.038 178.384 176.300 0.077 0.000 1.134 264 R CA 2.072 58.227 56.100 0.093 0.000 0.952 264 R CB -0.438 29.906 30.300 0.074 0.000 0.850 264 R HN 0.432 nan 8.270 nan 0.000 0.433 265 T N 0.531 115.113 114.554 0.047 0.000 2.746 265 T HA -0.137 4.211 4.350 -0.002 0.000 0.267 265 T C 1.794 176.511 174.700 0.029 0.000 1.039 265 T CA 1.399 63.516 62.100 0.028 0.000 1.142 265 T CB -0.299 68.573 68.868 0.007 0.000 0.866 265 T HN 0.458 nan 8.240 nan 0.000 0.444 266 A N 0.425 123.261 122.820 0.026 0.000 1.933 266 A HA -0.115 4.204 4.320 -0.002 0.000 0.218 266 A C 2.692 180.290 177.584 0.024 0.000 1.175 266 A CA 1.444 53.483 52.037 0.003 0.000 0.628 266 A CB -1.249 17.742 19.000 -0.014 0.000 0.814 266 A HN 0.632 nan 8.150 nan 0.000 0.444 267 C N -1.167 118.185 119.300 0.086 0.000 2.446 267 C HA -0.043 4.415 4.460 -0.002 0.000 0.277 267 C C 2.616 177.679 174.990 0.122 0.000 1.275 267 C CA 1.014 60.127 59.018 0.158 0.000 1.727 267 C CB -1.090 26.804 27.740 0.256 0.000 2.010 267 C HN 0.698 nan 8.230 nan 0.000 0.486 268 E N 0.500 120.763 120.200 0.103 0.000 2.085 268 E HA -0.256 4.093 4.350 -0.002 0.000 0.194 268 E C 2.409 179.030 176.600 0.035 0.000 0.994 268 E CA 1.146 57.599 56.400 0.088 0.000 0.801 268 E CB -0.162 29.587 29.700 0.082 0.000 0.743 268 E HN 0.534 nan 8.360 nan 0.000 0.453 269 R N 0.090 120.599 120.500 0.016 0.000 2.066 269 R HA -0.110 4.229 4.340 -0.002 0.000 0.232 269 R C 2.253 178.529 176.300 -0.040 0.000 1.131 269 R CA 1.337 57.426 56.100 -0.017 0.000 0.955 269 R CB -0.260 30.026 30.300 -0.023 0.000 0.851 269 R HN 0.121 nan 8.270 nan 0.000 0.432 270 A N 1.440 124.241 122.820 -0.033 0.000 1.940 270 A HA -0.235 4.084 4.320 -0.002 0.000 0.219 270 A C 2.089 179.599 177.584 -0.123 0.000 1.176 270 A CA 1.783 53.789 52.037 -0.052 0.000 0.631 270 A CB -0.589 18.409 19.000 -0.004 0.000 0.814 270 A HN 0.446 nan 8.150 nan 0.000 0.446 271 K N -0.548 119.765 120.400 -0.145 0.000 2.032 271 K HA -0.222 4.097 4.320 -0.002 0.000 0.209 271 K C 2.246 178.677 176.600 -0.282 0.000 1.048 271 K CA 1.744 57.821 56.287 -0.351 0.000 0.927 271 K CB -0.168 32.238 32.500 -0.156 0.000 0.712 271 K HN 0.377 nan 8.250 nan 0.000 0.441 272 R N -0.103 120.316 120.500 -0.136 0.000 2.081 272 R HA -0.061 4.278 4.340 -0.002 0.000 0.235 272 R C 2.381 178.618 176.300 -0.105 0.000 1.131 272 R CA 2.114 58.153 56.100 -0.101 0.000 0.960 272 R CB -0.605 29.653 30.300 -0.070 0.000 0.856 272 R HN 0.241 nan 8.270 nan 0.000 0.436 273 T N 1.143 115.637 114.554 -0.101 0.000 2.759 273 T HA -0.099 4.250 4.350 -0.002 0.000 0.269 273 T C 1.579 176.221 174.700 -0.097 0.000 1.042 273 T CA 1.037 63.087 62.100 -0.083 0.000 1.140 273 T CB -0.137 68.689 68.868 -0.071 0.000 0.864 273 T HN 0.141 nan 8.240 nan 0.000 0.455 274 L N 0.963 122.092 121.223 -0.155 0.000 2.456 274 L HA -0.017 4.322 4.340 -0.002 0.000 0.224 274 L C 2.383 179.183 176.870 -0.118 0.000 1.148 274 L CA 0.545 55.288 54.840 -0.162 0.000 0.825 274 L CB -0.359 41.512 42.059 -0.313 0.000 0.937 274 L HN 0.214 nan 8.230 nan 0.000 0.450 275 S N -1.095 114.540 115.700 -0.109 0.000 2.496 275 S HA -0.041 4.428 4.470 -0.002 0.000 0.224 275 S C 1.817 176.393 174.600 -0.040 0.000 0.996 275 S CA 1.024 59.187 58.200 -0.062 0.000 0.927 275 S CB 0.172 63.339 63.200 -0.055 0.000 0.774 275 S HN 0.597 nan 8.310 nan 0.000 0.524 276 S N -0.796 114.879 115.700 -0.042 0.000 2.589 276 S HA 0.346 4.815 4.470 -0.002 0.000 0.235 276 S C 0.436 175.022 174.600 -0.024 0.000 1.051 276 S CA -0.508 57.675 58.200 -0.029 0.000 0.978 276 S CB 0.565 63.748 63.200 -0.028 0.000 0.929 276 S HN 0.120 nan 8.310 nan 0.000 0.523 277 S N 1.758 117.441 115.700 -0.029 0.000 2.568 277 S HA 0.511 4.980 4.470 -0.002 0.000 0.293 277 S C 0.626 175.218 174.600 -0.014 0.000 1.089 277 S CA -0.345 57.843 58.200 -0.020 0.000 0.945 277 S CB 1.809 64.995 63.200 -0.024 0.000 1.077 277 S HN 0.458 nan 8.310 nan 0.000 0.485 278 T N -0.969 113.584 114.554 -0.002 0.000 3.129 278 T HA 0.128 4.477 4.350 -0.002 0.000 0.251 278 T C 0.217 174.927 174.700 0.017 0.000 1.117 278 T CA 0.002 62.109 62.100 0.012 0.000 1.034 278 T CB -0.327 68.551 68.868 0.016 0.000 0.968 278 T HN 0.637 nan 8.240 nan 0.000 0.526 279 Q N 0.185 119.989 119.800 0.006 0.000 2.435 279 Q HA 0.732 5.071 4.340 -0.002 0.000 0.282 279 Q C -2.047 173.950 176.000 -0.005 0.000 1.020 279 Q CA -1.262 54.548 55.803 0.013 0.000 0.820 279 Q CB 1.756 30.504 28.738 0.017 0.000 1.436 279 Q HN 0.200 nan 8.270 nan 0.000 0.395 280 A N 0.963 123.784 122.820 0.002 0.000 2.486 280 A HA 0.759 5.078 4.320 -0.002 0.000 0.300 280 A C -1.030 176.540 177.584 -0.023 0.000 1.048 280 A CA -0.565 51.460 52.037 -0.020 0.000 0.696 280 A CB 2.053 21.033 19.000 -0.034 0.000 1.278 280 A HN 0.611 nan 8.150 nan 0.000 0.405 281 S N 0.654 116.319 115.700 -0.059 0.000 2.565 281 S HA 0.715 5.184 4.470 -0.002 0.000 0.290 281 S C -0.458 174.050 174.600 -0.154 0.000 1.150 281 S CA -0.294 57.847 58.200 -0.098 0.000 1.058 281 S CB 0.790 63.929 63.200 -0.101 0.000 1.032 281 S HN 0.513 nan 8.310 nan 0.000 0.510 282 I N 2.404 122.832 120.570 -0.236 0.000 2.447 282 I HA 0.335 4.504 4.170 -0.002 0.000 0.287 282 I C -0.623 175.270 176.117 -0.375 0.000 1.023 282 I CA -0.195 60.927 61.300 -0.296 0.000 1.083 282 I CB 1.608 39.353 38.000 -0.425 0.000 1.245 282 I HN 0.591 nan 8.210 nan 0.000 0.434 283 E N 8.158 128.121 120.200 -0.395 0.000 2.460 283 E HA 0.448 4.796 4.350 -0.002 0.000 0.249 283 E C -1.073 175.295 176.600 -0.387 0.000 0.962 283 E CA -0.354 55.619 56.400 -0.712 0.000 0.787 283 E CB 2.123 31.152 29.700 -1.117 0.000 1.341 283 E HN 0.456 nan 8.360 nan 0.000 0.407 284 I N 1.669 122.192 120.570 -0.079 0.000 2.377 284 I HA 0.291 4.460 4.170 -0.002 0.000 0.293 284 I C -0.099 176.166 176.117 0.247 0.000 0.987 284 I CA -0.886 60.465 61.300 0.085 0.000 1.185 284 I CB 1.287 39.368 38.000 0.135 0.000 1.341 284 I HN 0.225 nan 8.210 nan 0.000 0.455 285 D N 3.799 124.312 120.400 0.188 0.000 2.177 285 D HA 0.127 4.766 4.640 -0.002 0.000 0.247 285 D C 0.391 176.774 176.300 0.138 0.000 1.063 285 D CA 0.069 54.194 54.000 0.209 0.000 0.867 285 D CB 1.690 42.589 40.800 0.164 0.000 1.168 285 D HN 0.587 nan 8.370 nan 0.000 0.445 286 S N 1.263 117.040 115.700 0.129 0.000 3.628 286 S HA -0.212 4.257 4.470 -0.002 0.000 0.373 286 S C 0.953 175.601 174.600 0.081 0.000 0.968 286 S CA 0.016 58.267 58.200 0.086 0.000 1.215 286 S CB -0.982 62.249 63.200 0.051 0.000 0.912 286 S HN 0.479 nan 8.310 nan 0.000 0.495 287 L N 1.293 122.586 121.223 0.116 0.000 2.005 287 L HA 0.331 4.670 4.340 -0.002 0.000 0.207 287 L C 0.476 177.374 176.870 0.047 0.000 1.072 287 L CA 2.073 56.944 54.840 0.052 0.000 0.744 287 L CB -0.038 42.027 42.059 0.010 0.000 0.895 287 L HN 0.747 nan 8.230 nan 0.000 0.433 288 Y N -0.165 120.076 120.300 -0.099 0.000 2.401 288 Y HA 0.297 4.845 4.550 -0.002 0.000 0.330 288 Y C -0.110 175.808 175.900 0.030 0.000 1.071 288 Y CA -1.328 56.720 58.100 -0.087 0.000 1.049 288 Y CB 0.889 39.200 38.460 -0.248 0.000 1.239 288 Y HN 0.322 nan 8.280 nan 0.000 0.437 289 E N 3.908 123.921 120.200 -0.313 0.000 2.360 289 E HA -0.275 4.074 4.350 -0.002 0.000 0.238 289 E C 1.028 177.601 176.600 -0.045 0.000 1.186 289 E CA 1.043 57.319 56.400 -0.206 0.000 0.719 289 E CB -1.288 28.297 29.700 -0.192 0.000 1.236 289 E HN 1.269 nan 8.360 nan 0.000 0.386 290 G N -0.312 108.476 108.800 -0.020 0.000 2.168 290 G HA2 -0.332 3.626 3.960 -0.002 0.000 0.263 290 G HA3 -0.332 3.626 3.960 -0.002 0.000 0.263 290 G C 0.306 175.229 174.900 0.040 0.000 0.977 290 G CA 0.473 45.579 45.100 0.010 0.000 0.659 290 G HN 0.442 nan 8.290 nan 0.000 0.533 291 I N 1.441 122.063 120.570 0.086 0.000 2.342 291 I HA 0.313 4.481 4.170 -0.002 0.000 0.291 291 I C -0.324 175.909 176.117 0.193 0.000 1.010 291 I CA -0.874 60.481 61.300 0.091 0.000 1.308 291 I CB 0.966 39.008 38.000 0.069 0.000 1.400 291 I HN -0.094 nan 8.210 nan 0.000 0.488 292 D N 5.391 125.885 120.400 0.157 0.000 2.283 292 D HA 0.269 4.907 4.640 -0.002 0.000 0.248 292 D C -0.814 175.779 176.300 0.488 0.000 1.072 292 D CA 0.115 54.281 54.000 0.277 0.000 0.929 292 D CB 1.394 42.259 40.800 0.109 0.000 1.182 292 D HN 0.197 nan 8.370 nan 0.000 0.433 293 F N 2.669 122.866 119.950 0.411 0.000 2.434 293 F HA 0.267 4.793 4.527 -0.002 0.000 0.367 293 F C -1.598 174.462 175.800 0.434 0.000 1.093 293 F CA -0.920 57.333 58.000 0.421 0.000 1.085 293 F CB 0.241 39.457 39.000 0.361 0.000 1.322 293 F HN 0.102 nan 8.300 nan 0.000 0.452 294 Y N 3.715 123.927 120.300 -0.147 0.000 2.334 294 Y HA 0.603 5.152 4.550 -0.002 0.000 0.336 294 Y C 0.570 176.243 175.900 -0.378 0.000 0.960 294 Y CA -0.816 57.151 58.100 -0.220 0.000 1.164 294 Y CB 1.621 40.036 38.460 -0.075 0.000 1.155 294 Y HN 0.590 nan 8.280 nan 0.000 0.478 295 T N 1.043 115.380 114.554 -0.363 0.000 2.626 295 T HA 0.790 5.139 4.350 -0.002 0.000 0.299 295 T C -1.158 173.427 174.700 -0.192 0.000 1.181 295 T CA -0.237 61.672 62.100 -0.318 0.000 1.053 295 T CB 0.998 69.521 68.868 -0.576 0.000 1.566 295 T HN 0.599 nan 8.240 nan 0.000 0.486 296 S N 0.048 115.719 115.700 -0.048 0.000 2.615 296 S HA 0.814 5.283 4.470 -0.002 0.000 0.269 296 S C -1.640 173.087 174.600 0.211 0.000 1.161 296 S CA -0.805 57.416 58.200 0.034 0.000 0.817 296 S CB 1.383 64.597 63.200 0.023 0.000 1.131 296 S HN 1.039 nan 8.310 nan 0.000 0.467 297 I N 1.535 122.224 120.570 0.197 0.000 2.722 297 I HA 0.551 4.720 4.170 -0.002 0.000 0.292 297 I C -0.512 175.687 176.117 0.136 0.000 1.267 297 I CA -0.353 61.094 61.300 0.245 0.000 1.036 297 I CB 2.266 40.510 38.000 0.407 0.000 1.281 297 I HN 1.104 nan 8.210 nan 0.000 0.423 298 T N 2.775 117.396 114.554 0.113 0.000 2.899 298 T HA 0.343 4.691 4.350 -0.002 0.000 0.284 298 T C 1.054 175.818 174.700 0.108 0.000 1.004 298 T CA -0.452 61.698 62.100 0.083 0.000 1.043 298 T CB 1.710 70.616 68.868 0.063 0.000 1.013 298 T HN 0.831 nan 8.240 nan 0.000 0.518 299 R N 0.750 121.306 120.500 0.094 0.000 2.091 299 R HA -0.088 4.250 4.340 -0.002 0.000 0.238 299 R C 2.479 178.882 176.300 0.171 0.000 1.136 299 R CA 1.570 57.757 56.100 0.144 0.000 0.959 299 R CB -1.033 29.323 30.300 0.094 0.000 0.856 299 R HN 0.841 nan 8.270 nan 0.000 0.437 300 A N 0.958 123.833 122.820 0.092 0.000 1.908 300 A HA -0.219 4.099 4.320 -0.002 0.000 0.218 300 A C 2.174 179.770 177.584 0.021 0.000 1.181 300 A CA 1.692 53.760 52.037 0.052 0.000 0.627 300 A CB -0.531 18.486 19.000 0.029 0.000 0.818 300 A HN 0.328 nan 8.150 nan 0.000 0.445 301 R N -1.018 119.496 120.500 0.023 0.000 2.073 301 R HA -0.114 4.225 4.340 -0.002 0.000 0.234 301 R C 1.814 178.064 176.300 -0.083 0.000 1.134 301 R CA 1.921 57.989 56.100 -0.053 0.000 0.952 301 R CB -0.947 29.323 30.300 -0.050 0.000 0.850 301 R HN 0.505 nan 8.270 nan 0.000 0.433 302 F N 1.491 121.377 119.950 -0.106 0.000 2.126 302 F HA -0.162 4.364 4.527 -0.002 0.000 0.299 302 F C 1.649 177.371 175.800 -0.130 0.000 1.096 302 F CA 2.021 59.965 58.000 -0.092 0.000 1.255 302 F CB -0.215 38.790 39.000 0.009 0.000 0.997 302 F HN 0.161 nan 8.300 nan 0.000 0.479 303 E N -0.207 119.900 120.200 -0.154 0.000 2.072 303 E HA -0.231 4.117 4.350 -0.002 0.000 0.191 303 E C 2.234 178.616 176.600 -0.365 0.000 0.985 303 E CA 1.125 57.390 56.400 -0.226 0.000 0.801 303 E CB -0.401 29.322 29.700 0.037 0.000 0.750 303 E HN 0.472 nan 8.360 nan 0.000 0.452 304 E N 1.312 121.364 120.200 -0.247 0.000 2.051 304 E HA -0.203 4.146 4.350 -0.002 0.000 0.192 304 E C 2.137 178.549 176.600 -0.313 0.000 0.991 304 E CA 0.965 57.227 56.400 -0.229 0.000 0.799 304 E CB -0.135 29.470 29.700 -0.158 0.000 0.748 304 E HN 0.270 nan 8.360 nan 0.000 0.449 305 L N 0.284 121.285 121.223 -0.369 0.000 2.187 305 L HA -0.173 4.165 4.340 -0.002 0.000 0.213 305 L C 1.325 177.924 176.870 -0.452 0.000 1.100 305 L CA 1.342 55.962 54.840 -0.367 0.000 0.765 305 L CB -0.281 41.559 42.059 -0.366 0.000 0.904 305 L HN 0.106 nan 8.230 nan 0.000 0.437 306 N N -1.347 116.903 118.700 -0.751 0.000 2.177 306 N HA 0.193 4.932 4.740 -0.002 0.000 0.218 306 N C 1.581 176.475 175.510 -1.027 0.000 1.182 306 N CA 0.479 52.909 53.050 -1.034 0.000 0.882 306 N CB 0.461 37.820 38.487 -1.879 0.000 1.052 306 N HN 0.117 nan 8.380 nan 0.000 0.519 307 A N 2.019 124.458 122.820 -0.636 0.000 1.896 307 A HA -0.328 3.991 4.320 -0.002 0.000 0.220 307 A C 1.925 179.380 177.584 -0.215 0.000 1.206 307 A CA 2.347 54.174 52.037 -0.349 0.000 0.647 307 A CB -0.701 18.174 19.000 -0.208 0.000 0.828 307 A HN 0.546 nan 8.150 nan 0.000 0.455 308 D N 0.060 120.349 120.400 -0.186 0.000 2.117 308 D HA -0.158 4.481 4.640 -0.002 0.000 0.197 308 D C 1.984 178.248 176.300 -0.060 0.000 0.987 308 D CA 1.554 55.496 54.000 -0.097 0.000 0.829 308 D CB -0.705 40.046 40.800 -0.081 0.000 0.961 308 D HN 0.520 nan 8.370 nan 0.000 0.460 309 L N -0.717 120.453 121.223 -0.089 0.000 2.027 309 L HA -0.129 4.210 4.340 -0.002 0.000 0.206 309 L C 2.805 179.769 176.870 0.156 0.000 1.074 309 L CA 0.829 55.700 54.840 0.051 0.000 0.745 309 L CB -0.498 41.657 42.059 0.159 0.000 0.898 309 L HN -0.098 nan 8.230 nan 0.000 0.433 310 F N 0.444 120.310 119.950 -0.141 0.000 2.069 310 F HA -0.208 4.317 4.527 -0.002 0.000 0.298 310 F C 2.834 178.565 175.800 -0.115 0.000 1.113 310 F CA 1.398 59.286 58.000 -0.187 0.000 1.214 310 F CB -1.056 37.786 39.000 -0.264 0.000 0.978 310 F HN 0.049 nan 8.300 nan 0.000 0.474 311 R N 0.421 120.989 120.500 0.113 0.000 2.120 311 R HA -0.104 4.235 4.340 -0.002 0.000 0.234 311 R C 2.375 178.682 176.300 0.012 0.000 1.123 311 R CA 1.290 57.415 56.100 0.041 0.000 0.975 311 R CB -0.829 29.483 30.300 0.020 0.000 0.866 311 R HN 0.338 nan 8.270 nan 0.000 0.446 312 G N -0.237 108.571 108.800 0.012 0.000 2.501 312 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.220 312 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.220 312 G C 1.359 176.248 174.900 -0.018 0.000 1.114 312 G CA 1.204 46.306 45.100 0.003 0.000 0.757 312 G HN 0.568 nan 8.290 nan 0.000 0.559 313 T N -0.610 113.892 114.554 -0.086 0.000 2.962 313 T HA 0.040 4.389 4.350 -0.002 0.000 0.270 313 T C 2.302 177.064 174.700 0.103 0.000 1.088 313 T CA 0.721 62.688 62.100 -0.221 0.000 1.127 313 T CB -0.204 68.451 68.868 -0.356 0.000 0.883 313 T HN 0.238 nan 8.240 nan 0.000 0.493 314 L N 0.687 121.907 121.223 -0.006 0.000 2.217 314 L HA -0.007 4.332 4.340 -0.002 0.000 0.211 314 L C 2.577 179.342 176.870 -0.174 0.000 1.107 314 L CA 1.043 55.768 54.840 -0.192 0.000 0.783 314 L CB -0.547 41.331 42.059 -0.303 0.000 0.919 314 L HN 0.182 nan 8.230 nan 0.000 0.442 315 D N 0.361 120.741 120.400 -0.032 0.000 2.092 315 D HA -0.133 4.506 4.640 -0.002 0.000 0.193 315 D C -0.376 175.944 176.300 0.033 0.000 0.994 315 D CA 1.418 55.419 54.000 0.002 0.000 0.828 315 D CB -1.403 39.415 40.800 0.031 0.000 0.963 315 D HN 0.232 nan 8.370 nan 0.000 0.450 316 P HA -0.065 nan 4.420 nan 0.000 0.220 316 P C 1.674 179.007 177.300 0.054 0.000 1.148 316 P CA 0.542 63.697 63.100 0.091 0.000 0.803 316 P CB 0.205 32.006 31.700 0.168 0.000 0.782 317 V N 0.089 120.045 119.914 0.069 0.000 2.307 317 V HA -0.225 3.893 4.120 -0.002 0.000 0.245 317 V C 2.268 178.370 176.094 0.014 0.000 1.045 317 V CA 1.769 64.096 62.300 0.046 0.000 1.024 317 V CB -1.047 30.734 31.823 -0.070 0.000 0.651 317 V HN 0.180 nan 8.190 nan 0.000 0.449 318 E N 0.232 120.398 120.200 -0.056 0.000 2.051 318 E HA -0.304 4.044 4.350 -0.002 0.000 0.192 318 E C 2.219 178.862 176.600 0.071 0.000 0.991 318 E CA 1.603 58.052 56.400 0.080 0.000 0.799 318 E CB -0.176 29.576 29.700 0.088 0.000 0.748 318 E HN 0.533 nan 8.360 nan 0.000 0.449 319 K N 1.192 121.618 120.400 0.042 0.000 2.020 319 K HA -0.211 4.107 4.320 -0.002 0.000 0.212 319 K C 2.075 178.698 176.600 0.037 0.000 1.050 319 K CA 1.626 57.934 56.287 0.035 0.000 0.929 319 K CB -0.257 32.257 32.500 0.022 0.000 0.714 319 K HN 0.095 nan 8.250 nan 0.000 0.443 320 A N 0.978 123.821 122.820 0.038 0.000 1.883 320 A HA -0.156 4.163 4.320 -0.002 0.000 0.217 320 A C 2.236 179.856 177.584 0.061 0.000 1.186 320 A CA 1.802 53.863 52.037 0.040 0.000 0.624 320 A CB -0.845 18.180 19.000 0.040 0.000 0.822 320 A HN 0.369 nan 8.150 nan 0.000 0.444 321 L N -1.146 120.133 121.223 0.094 0.000 2.012 321 L HA -0.237 4.102 4.340 -0.002 0.000 0.210 321 L C 2.840 179.749 176.870 0.065 0.000 1.073 321 L CA 2.015 56.916 54.840 0.100 0.000 0.748 321 L CB -0.464 41.681 42.059 0.143 0.000 0.891 321 L HN 0.498 nan 8.230 nan 0.000 0.431 322 R N 0.108 120.644 120.500 0.059 0.000 2.083 322 R HA -0.198 4.141 4.340 -0.002 0.000 0.237 322 R C 1.851 178.170 176.300 0.032 0.000 1.137 322 R CA 2.083 58.208 56.100 0.041 0.000 0.951 322 R CB -0.176 30.148 30.300 0.040 0.000 0.851 322 R HN 0.336 nan 8.270 nan 0.000 0.434 323 D N 0.020 120.438 120.400 0.031 0.000 2.178 323 D HA -0.083 4.555 4.640 -0.002 0.000 0.202 323 D C 1.431 177.745 176.300 0.023 0.000 0.974 323 D CA 1.344 55.358 54.000 0.024 0.000 0.841 323 D CB -0.080 40.732 40.800 0.021 0.000 0.953 323 D HN 0.412 nan 8.370 nan 0.000 0.478 324 A N 0.224 123.060 122.820 0.027 0.000 2.206 324 A HA -0.022 4.297 4.320 -0.002 0.000 0.211 324 A C 1.107 178.703 177.584 0.019 0.000 1.158 324 A CA 0.426 52.476 52.037 0.022 0.000 0.761 324 A CB -0.417 18.598 19.000 0.025 0.000 0.801 324 A HN 0.195 nan 8.150 nan 0.000 0.473 325 K N -1.928 118.485 120.400 0.022 0.000 3.096 325 K HA -0.182 4.137 4.320 -0.002 0.000 0.266 325 K C -1.168 175.442 176.600 0.017 0.000 1.043 325 K CA 0.394 56.692 56.287 0.018 0.000 0.758 325 K CB -1.487 31.022 32.500 0.014 0.000 1.260 325 K HN 0.335 nan 8.250 nan 0.000 0.481 326 L N 0.502 121.739 121.223 0.023 0.000 2.354 326 L HA 0.470 4.808 4.340 -0.002 0.000 0.269 326 L C -0.206 176.682 176.870 0.031 0.000 1.005 326 L CA -0.398 54.455 54.840 0.021 0.000 0.819 326 L CB 1.701 43.771 42.059 0.019 0.000 1.311 326 L HN 0.215 nan 8.230 nan 0.000 0.423 327 D N 0.658 121.071 120.400 0.021 0.000 2.229 327 D HA 0.281 4.920 4.640 -0.002 0.000 0.249 327 D C 0.808 177.133 176.300 0.041 0.000 1.027 327 D CA -0.251 53.757 54.000 0.013 0.000 0.923 327 D CB 1.431 42.229 40.800 -0.003 0.000 1.174 327 D HN 0.428 nan 8.370 nan 0.000 0.443 328 K N 0.342 120.748 120.400 0.011 0.000 2.077 328 K HA -0.205 4.114 4.320 -0.002 0.000 0.213 328 K C 1.888 178.596 176.600 0.180 0.000 1.051 328 K CA 1.971 58.307 56.287 0.081 0.000 0.929 328 K CB -0.288 32.088 32.500 -0.208 0.000 0.715 328 K HN 0.561 nan 8.250 nan 0.000 0.451 329 S N 0.810 116.548 115.700 0.063 0.000 2.442 329 S HA -0.185 4.283 4.470 -0.002 0.000 0.236 329 S C 1.824 176.434 174.600 0.018 0.000 1.007 329 S CA 1.076 59.306 58.200 0.050 0.000 0.965 329 S CB -0.150 63.063 63.200 0.022 0.000 0.773 329 S HN 0.247 nan 8.310 nan 0.000 0.504 330 Q N 0.386 120.176 119.800 -0.016 0.000 2.435 330 Q HA 0.266 4.605 4.340 -0.002 0.000 0.207 330 Q C -0.063 175.716 176.000 -0.367 0.000 0.956 330 Q CA 0.340 56.065 55.803 -0.130 0.000 0.917 330 Q CB -0.056 28.632 28.738 -0.084 0.000 0.997 330 Q HN 0.513 nan 8.270 nan 0.000 0.497 331 I N 1.235 121.690 120.570 -0.193 0.000 2.421 331 I HA -0.010 4.159 4.170 -0.002 0.000 0.291 331 I C 0.587 176.537 176.117 -0.279 0.000 1.089 331 I CA 0.494 61.637 61.300 -0.261 0.000 1.354 331 I CB 0.331 38.238 38.000 -0.154 0.000 1.413 331 I HN 0.287 nan 8.210 nan 0.000 0.513 332 H N 3.377 122.396 119.070 -0.084 0.000 2.465 332 H HA 0.170 4.725 4.556 -0.002 0.000 0.289 332 H C -0.225 175.026 175.328 -0.130 0.000 1.022 332 H CA 0.397 56.391 56.048 -0.090 0.000 1.340 332 H CB 0.556 30.276 29.762 -0.070 0.000 1.437 332 H HN 0.523 nan 8.280 nan 0.000 0.539 333 D N 0.513 120.867 120.400 -0.077 0.000 2.879 333 D HA 0.321 4.959 4.640 -0.002 0.000 0.236 333 D C -0.755 175.410 176.300 -0.224 0.000 1.171 333 D CA -0.381 53.531 54.000 -0.147 0.000 0.868 333 D CB 3.070 43.800 40.800 -0.118 0.000 1.598 333 D HN 0.051 nan 8.370 nan 0.000 0.497 334 I N 1.734 122.141 120.570 -0.271 0.000 2.411 334 I HA 0.224 4.392 4.170 -0.002 0.000 0.284 334 I C -0.402 175.579 176.117 -0.227 0.000 1.012 334 I CA -0.855 60.277 61.300 -0.280 0.000 1.119 334 I CB 1.948 39.711 38.000 -0.395 0.000 1.261 334 I HN -0.056 nan 8.210 nan 0.000 0.448 335 V N 7.163 126.987 119.914 -0.151 0.000 2.394 335 V HA 0.387 4.505 4.120 -0.002 0.000 0.282 335 V C 0.207 176.312 176.094 0.019 0.000 1.031 335 V CA -0.596 61.620 62.300 -0.141 0.000 0.881 335 V CB 1.722 33.492 31.823 -0.088 0.000 0.982 335 V HN 0.488 nan 8.190 nan 0.000 0.451 336 L N 5.719 126.961 121.223 0.032 0.000 2.290 336 L HA 0.629 4.968 4.340 -0.002 0.000 0.284 336 L C -0.493 176.473 176.870 0.159 0.000 1.078 336 L CA -0.304 54.619 54.840 0.138 0.000 0.815 336 L CB 1.420 43.533 42.059 0.091 0.000 1.162 336 L HN 0.389 nan 8.230 nan 0.000 0.435 337 V N 1.305 121.329 119.914 0.185 0.000 3.007 337 V HA 0.901 5.019 4.120 -0.002 0.000 0.311 337 V C 0.120 176.296 176.094 0.136 0.000 1.120 337 V CA -0.596 61.787 62.300 0.138 0.000 0.980 337 V CB 1.805 33.694 31.823 0.110 0.000 1.033 337 V HN 0.978 nan 8.190 nan 0.000 0.429 338 G N 1.942 110.805 108.800 0.105 0.000 2.895 338 G HA2 0.214 4.172 3.960 -0.002 0.000 0.686 338 G HA3 0.214 4.172 3.960 -0.002 0.000 0.686 338 G C 0.675 175.631 174.900 0.094 0.000 1.108 338 G CA -0.062 45.099 45.100 0.101 0.000 0.761 338 G HN 1.519 nan 8.290 nan 0.000 0.611 339 G N 0.302 109.138 108.800 0.060 0.000 2.462 339 G HA2 0.002 3.961 3.960 -0.002 0.000 0.220 339 G HA3 0.002 3.961 3.960 -0.002 0.000 0.220 339 G C 1.993 176.940 174.900 0.078 0.000 1.121 339 G CA 1.983 47.101 45.100 0.030 0.000 0.758 339 G HN 1.354 nan 8.290 nan 0.000 0.559 340 S N 0.363 116.147 115.700 0.140 0.000 2.481 340 S HA -0.093 4.376 4.470 -0.002 0.000 0.231 340 S C 2.504 177.197 174.600 0.155 0.000 0.996 340 S CA 1.499 59.826 58.200 0.212 0.000 0.942 340 S CB -0.273 63.140 63.200 0.355 0.000 0.768 340 S HN 0.707 nan 8.310 nan 0.000 0.520 341 T N 0.098 114.748 114.554 0.160 0.000 3.163 341 T HA 0.100 4.449 4.350 -0.002 0.000 0.260 341 T C 1.357 176.091 174.700 0.057 0.000 1.156 341 T CA 0.317 62.510 62.100 0.154 0.000 1.072 341 T CB -0.229 68.782 68.868 0.239 0.000 0.937 341 T HN 0.295 nan 8.240 nan 0.000 0.528 342 R N 0.309 120.835 120.500 0.044 0.000 2.275 342 R HA 0.321 4.659 4.340 -0.002 0.000 0.199 342 R C 0.353 176.645 176.300 -0.014 0.000 0.989 342 R CA 0.094 56.201 56.100 0.012 0.000 1.016 342 R CB -0.219 30.086 30.300 0.009 0.000 0.918 342 R HN 0.459 nan 8.270 nan 0.000 0.473 343 I N 2.649 123.202 120.570 -0.029 0.000 2.505 343 I HA 0.009 4.178 4.170 -0.002 0.000 0.287 343 I C -1.528 174.527 176.117 -0.103 0.000 1.104 343 I CA -1.681 59.579 61.300 -0.066 0.000 1.387 343 I CB 1.041 38.944 38.000 -0.161 0.000 1.404 343 I HN -0.197 nan 8.210 nan 0.000 0.528 344 P HA -0.226 nan 4.420 nan 0.000 0.216 344 P C 1.514 178.765 177.300 -0.082 0.000 1.153 344 P CA 1.187 64.256 63.100 -0.052 0.000 0.858 344 P CB 0.202 31.893 31.700 -0.015 0.000 0.789 345 K N -0.415 119.926 120.400 -0.100 0.000 2.097 345 K HA -0.099 4.220 4.320 -0.002 0.000 0.206 345 K C 1.923 178.389 176.600 -0.222 0.000 1.049 345 K CA 1.259 57.477 56.287 -0.116 0.000 0.933 345 K CB -1.019 31.461 32.500 -0.033 0.000 0.717 345 K HN -0.019 nan 8.250 nan 0.000 0.442 346 I N 1.153 121.497 120.570 -0.376 0.000 2.252 346 I HA -0.245 3.923 4.170 -0.002 0.000 0.245 346 I C 2.109 178.091 176.117 -0.225 0.000 1.102 346 I CA 1.464 62.560 61.300 -0.341 0.000 1.385 346 I CB -0.966 36.836 38.000 -0.331 0.000 1.064 346 I HN 0.379 nan 8.210 nan 0.000 0.414 347 Q N 0.378 120.073 119.800 -0.175 0.000 2.084 347 Q HA -0.253 4.086 4.340 -0.002 0.000 0.202 347 Q C 2.237 178.171 176.000 -0.110 0.000 0.978 347 Q CA 1.577 57.294 55.803 -0.144 0.000 0.844 347 Q CB -0.192 28.489 28.738 -0.095 0.000 0.898 347 Q HN 0.444 nan 8.270 nan 0.000 0.426 348 K N 1.137 121.486 120.400 -0.085 0.000 2.002 348 K HA -0.162 4.157 4.320 -0.002 0.000 0.209 348 K C 2.063 178.643 176.600 -0.034 0.000 1.048 348 K CA 0.985 57.244 56.287 -0.046 0.000 0.930 348 K CB -0.114 32.366 32.500 -0.033 0.000 0.714 348 K HN 0.120 nan 8.250 nan 0.000 0.438 349 L N 0.862 122.053 121.223 -0.053 0.000 2.012 349 L HA -0.230 4.109 4.340 -0.002 0.000 0.210 349 L C 2.546 179.416 176.870 -0.001 0.000 1.073 349 L CA 0.801 55.627 54.840 -0.025 0.000 0.748 349 L CB -0.435 41.597 42.059 -0.045 0.000 0.891 349 L HN 0.281 nan 8.230 nan 0.000 0.431 350 L N -0.710 120.460 121.223 -0.088 0.000 2.056 350 L HA -0.211 4.128 4.340 -0.002 0.000 0.207 350 L C 2.554 179.518 176.870 0.156 0.000 1.078 350 L CA 1.699 56.506 54.840 -0.055 0.000 0.749 350 L CB -0.512 41.312 42.059 -0.392 0.000 0.901 350 L HN 0.252 nan 8.230 nan 0.000 0.433 351 Q N -0.733 119.103 119.800 0.060 0.000 2.046 351 Q HA -0.204 4.135 4.340 -0.002 0.000 0.200 351 Q C 1.834 177.902 176.000 0.112 0.000 0.975 351 Q CA 1.691 57.549 55.803 0.091 0.000 0.836 351 Q CB -0.223 28.526 28.738 0.018 0.000 0.896 351 Q HN 0.526 nan 8.270 nan 0.000 0.428 352 D N 0.425 120.869 120.400 0.074 0.000 2.104 352 D HA -0.168 4.471 4.640 -0.002 0.000 0.194 352 D C 1.519 177.849 176.300 0.050 0.000 0.994 352 D CA 0.892 54.922 54.000 0.050 0.000 0.830 352 D CB -0.382 40.441 40.800 0.040 0.000 0.959 352 D HN 0.128 nan 8.370 nan 0.000 0.452 353 F N 0.124 120.038 119.950 -0.061 0.000 2.161 353 F HA -0.145 4.381 4.527 -0.002 0.000 0.300 353 F C 1.502 177.140 175.800 -0.270 0.000 1.089 353 F CA 1.082 58.981 58.000 -0.168 0.000 1.282 353 F CB -0.199 38.676 39.000 -0.210 0.000 1.010 353 F HN -0.154 nan 8.300 nan 0.000 0.485 354 F N 1.533 121.493 119.950 0.017 0.000 2.663 354 F HA 0.178 4.704 4.527 -0.002 0.000 0.299 354 F C 0.577 176.322 175.800 -0.091 0.000 1.143 354 F CA -0.159 57.802 58.000 -0.065 0.000 1.387 354 F CB -0.996 38.016 39.000 0.020 0.000 1.019 354 F HN -0.039 nan 8.300 nan 0.000 0.523 355 N N 0.907 119.599 118.700 -0.015 0.000 2.725 355 N HA -0.219 4.519 4.740 -0.002 0.000 0.251 355 N C 1.277 176.798 175.510 0.018 0.000 1.031 355 N CA 1.091 54.128 53.050 -0.022 0.000 0.720 355 N CB -1.380 37.072 38.487 -0.059 0.000 0.930 355 N HN 0.637 nan 8.380 nan 0.000 0.543 356 G N -1.366 107.456 108.800 0.038 0.000 2.175 356 G HA2 -0.376 3.583 3.960 -0.002 0.000 0.244 356 G HA3 -0.376 3.583 3.960 -0.002 0.000 0.244 356 G C 0.114 175.028 174.900 0.024 0.000 0.982 356 G CA 0.658 45.773 45.100 0.024 0.000 0.641 356 G HN 0.702 nan 8.290 nan 0.000 0.527 357 K N 1.523 121.952 120.400 0.049 0.000 2.485 357 K HA 0.316 4.634 4.320 -0.002 0.000 0.277 357 K C 0.549 177.131 176.600 -0.030 0.000 0.990 357 K CA 0.128 56.421 56.287 0.010 0.000 0.994 357 K CB 0.384 32.888 32.500 0.007 0.000 0.906 357 K HN 0.185 nan 8.250 nan 0.000 0.488 358 E N 3.532 123.701 120.200 -0.052 0.000 2.354 358 E HA 0.125 4.473 4.350 -0.002 0.000 0.269 358 E C -0.340 176.194 176.600 -0.110 0.000 1.036 358 E CA -0.212 56.148 56.400 -0.066 0.000 0.876 358 E CB 0.664 30.331 29.700 -0.054 0.000 1.009 358 E HN 0.462 nan 8.360 nan 0.000 0.416 359 L N 2.229 123.385 121.223 -0.111 0.000 2.322 359 L HA 0.331 4.669 4.340 -0.002 0.000 0.279 359 L C 0.676 177.447 176.870 -0.164 0.000 1.036 359 L CA -0.595 54.155 54.840 -0.150 0.000 0.807 359 L CB 0.803 42.785 42.059 -0.128 0.000 1.226 359 L HN 0.193 nan 8.230 nan 0.000 0.433 360 N N 3.699 122.240 118.700 -0.265 0.000 2.399 360 N HA 0.076 4.815 4.740 -0.002 0.000 0.259 360 N C 0.058 175.418 175.510 -0.251 0.000 1.160 360 N CA -0.006 52.789 53.050 -0.425 0.000 0.946 360 N CB 0.691 38.611 38.487 -0.944 0.000 1.156 360 N HN 0.631 nan 8.380 nan 0.000 0.489 361 K N -0.473 119.906 120.400 -0.035 0.000 2.609 361 K HA 0.096 4.415 4.320 -0.002 0.000 0.195 361 K C 0.666 177.338 176.600 0.120 0.000 1.144 361 K CA -0.290 56.040 56.287 0.072 0.000 1.084 361 K CB 0.059 32.566 32.500 0.012 0.000 0.877 361 K HN 0.228 nan 8.250 nan 0.000 0.540 362 S N 0.655 116.466 115.700 0.186 0.000 2.428 362 S HA 0.076 4.545 4.470 -0.002 0.000 0.230 362 S C 0.954 175.579 174.600 0.042 0.000 1.014 362 S CA 0.091 58.356 58.200 0.109 0.000 0.957 362 S CB -0.537 62.734 63.200 0.118 0.000 0.784 362 S HN 0.325 nan 8.310 nan 0.000 0.499 363 I N 2.943 123.522 120.570 0.015 0.000 2.331 363 I HA 0.208 4.377 4.170 -0.002 0.000 0.292 363 I C -0.374 175.731 176.117 -0.020 0.000 0.998 363 I CA -0.765 60.449 61.300 -0.144 0.000 1.267 363 I CB 0.556 38.228 38.000 -0.545 0.000 1.386 363 I HN 0.001 nan 8.210 nan 0.000 0.476 364 N N 8.581 127.279 118.700 -0.004 0.000 2.236 364 N HA -0.069 4.670 4.740 -0.002 0.000 0.274 364 N C -1.637 173.891 175.510 0.030 0.000 1.339 364 N CA -0.713 52.347 53.050 0.017 0.000 0.845 364 N CB 0.553 39.048 38.487 0.013 0.000 1.091 364 N HN 0.351 nan 8.380 nan 0.000 0.489 365 P HA -0.169 nan 4.420 nan 0.000 0.217 365 P C 0.589 177.926 177.300 0.062 0.000 1.151 365 P CA 1.269 64.413 63.100 0.074 0.000 0.849 365 P CB 0.163 31.914 31.700 0.085 0.000 0.787 366 D N -0.961 119.461 120.400 0.038 0.000 2.378 366 D HA -0.116 4.523 4.640 -0.002 0.000 0.227 366 D C 1.075 177.397 176.300 0.037 0.000 1.012 366 D CA 0.790 54.806 54.000 0.027 0.000 0.905 366 D CB -0.545 40.240 40.800 -0.024 0.000 0.895 366 D HN 0.321 nan 8.370 nan 0.000 0.532 367 E N -0.379 119.848 120.200 0.045 0.000 2.514 367 E HA 0.288 4.637 4.350 -0.002 0.000 0.215 367 E C 1.867 178.521 176.600 0.090 0.000 0.946 367 E CA 0.240 56.679 56.400 0.066 0.000 1.038 367 E CB 0.517 30.260 29.700 0.071 0.000 1.069 367 E HN 0.213 nan 8.360 nan 0.000 0.503 368 A N 1.223 124.074 122.820 0.051 0.000 1.917 368 A HA -0.184 4.135 4.320 -0.002 0.000 0.219 368 A C 2.373 180.001 177.584 0.074 0.000 1.182 368 A CA 1.388 53.437 52.037 0.020 0.000 0.633 368 A CB -0.679 18.350 19.000 0.049 0.000 0.819 368 A HN 0.116 nan 8.150 nan 0.000 0.448 369 V N -0.396 119.564 119.914 0.076 0.000 2.307 369 V HA -0.226 3.893 4.120 -0.002 0.000 0.245 369 V C 3.060 179.197 176.094 0.071 0.000 1.045 369 V CA 1.970 64.309 62.300 0.065 0.000 1.024 369 V CB -1.226 30.624 31.823 0.044 0.000 0.651 369 V HN 0.630 nan 8.190 nan 0.000 0.449 370 A N -1.136 121.731 122.820 0.077 0.000 1.933 370 A HA -0.261 4.058 4.320 -0.002 0.000 0.218 370 A C 2.154 179.795 177.584 0.094 0.000 1.175 370 A CA 1.986 54.062 52.037 0.065 0.000 0.628 370 A CB -0.774 18.257 19.000 0.052 0.000 0.814 370 A HN 0.603 nan 8.150 nan 0.000 0.444 371 Y N 0.771 121.063 120.300 -0.015 0.000 2.097 371 Y HA -0.142 4.407 4.550 -0.002 0.000 0.282 371 Y C 2.560 178.450 175.900 -0.017 0.000 1.152 371 Y CA 1.670 59.760 58.100 -0.017 0.000 1.136 371 Y CB -0.869 37.561 38.460 -0.050 0.000 0.975 371 Y HN 0.237 nan 8.280 nan 0.000 0.498 372 G N -0.706 108.253 108.800 0.263 0.000 2.422 372 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.218 372 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.218 372 G C 1.819 176.742 174.900 0.039 0.000 1.146 372 G CA 0.957 46.140 45.100 0.140 0.000 0.769 372 G HN 0.612 nan 8.290 nan 0.000 0.547 373 A N 1.201 124.039 122.820 0.030 0.000 1.902 373 A HA 0.271 4.590 4.320 -0.002 0.000 0.217 373 A C 2.810 180.379 177.584 -0.026 0.000 1.181 373 A CA 2.190 54.221 52.037 -0.010 0.000 0.623 373 A CB -0.755 18.244 19.000 -0.003 0.000 0.818 373 A HN 0.759 nan 8.150 nan 0.000 0.443 374 A N -0.569 122.242 122.820 -0.014 0.000 1.933 374 A HA 0.008 4.327 4.320 -0.002 0.000 0.218 374 A C 2.231 179.777 177.584 -0.064 0.000 1.175 374 A CA 1.785 53.810 52.037 -0.020 0.000 0.628 374 A CB -0.872 18.113 19.000 -0.025 0.000 0.814 374 A HN 0.373 nan 8.150 nan 0.000 0.444 375 V N -0.355 119.484 119.914 -0.124 0.000 2.295 375 V HA -0.265 3.854 4.120 -0.002 0.000 0.246 375 V C 2.737 178.649 176.094 -0.304 0.000 1.049 375 V CA 2.319 64.404 62.300 -0.359 0.000 1.024 375 V CB -0.741 30.941 31.823 -0.235 0.000 0.648 375 V HN 0.650 nan 8.190 nan 0.000 0.447 376 Q N 0.354 120.052 119.800 -0.170 0.000 2.124 376 Q HA -0.113 4.226 4.340 -0.002 0.000 0.202 376 Q C 2.126 178.054 176.000 -0.121 0.000 0.977 376 Q CA 2.014 57.730 55.803 -0.144 0.000 0.850 376 Q CB -0.653 28.015 28.738 -0.116 0.000 0.901 376 Q HN 0.612 nan 8.270 nan 0.000 0.429 377 A N 0.088 122.851 122.820 -0.095 0.000 1.902 377 A HA -0.076 4.243 4.320 -0.002 0.000 0.217 377 A C 2.266 179.811 177.584 -0.066 0.000 1.181 377 A CA 1.885 53.884 52.037 -0.063 0.000 0.623 377 A CB -1.122 17.858 19.000 -0.035 0.000 0.818 377 A HN 0.483 nan 8.150 nan 0.000 0.443 378 A N 0.078 122.840 122.820 -0.096 0.000 1.877 378 A HA -0.101 4.218 4.320 -0.002 0.000 0.216 378 A C 2.108 179.632 177.584 -0.100 0.000 1.186 378 A CA 1.556 53.545 52.037 -0.079 0.000 0.620 378 A CB -0.650 18.269 19.000 -0.136 0.000 0.822 378 A HN 0.510 nan 8.150 nan 0.000 0.443 379 I N -0.339 120.137 120.570 -0.156 0.000 2.286 379 I HA -0.251 3.918 4.170 -0.002 0.000 0.248 379 I C 2.085 178.157 176.117 -0.074 0.000 1.115 379 I CA 1.135 62.363 61.300 -0.120 0.000 1.392 379 I CB -0.315 37.602 38.000 -0.138 0.000 1.065 379 I HN 0.269 nan 8.210 nan 0.000 0.418 380 L N -0.351 120.830 121.223 -0.070 0.000 2.395 380 L HA -0.004 4.334 4.340 -0.002 0.000 0.218 380 L C 1.429 178.279 176.870 -0.034 0.000 1.130 380 L CA 0.078 54.889 54.840 -0.049 0.000 0.826 380 L CB -0.392 41.638 42.059 -0.049 0.000 0.941 380 L HN 0.120 nan 8.230 nan 0.000 0.451 381 S N 0.000 115.681 115.700 -0.032 0.000 2.498 381 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 381 S CA 0.000 58.189 58.200 -0.018 0.000 1.107 381 S CB 0.000 63.193 63.200 -0.011 0.000 0.593 381 S HN 0.000 nan 8.310 nan 0.000 0.517