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 1ba1_1_A DATA FIRST_RESID 4 DATA SEQUENCE GPAVGIDLGT TYSKVGVFQH 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 TFDVSILTIE 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 -0.001 0.000 0.244 4 G C 0.000 174.900 174.900 0.000 0.000 0.946 4 G CA 0.000 45.101 45.100 0.002 0.000 0.502 5 P HA 0.578 nan 4.420 nan 0.000 0.270 5 P C -0.181 177.130 177.300 0.018 0.000 1.223 5 P CA 0.386 63.494 63.100 0.013 0.000 0.785 5 P CB 1.267 32.978 31.700 0.019 0.000 0.923 6 A N 1.288 124.119 122.820 0.018 0.000 2.302 6 A HA 0.550 4.869 4.320 -0.001 0.000 0.285 6 A C 0.300 177.894 177.584 0.016 0.000 1.105 6 A CA -0.468 51.576 52.037 0.011 0.000 0.816 6 A CB 0.457 19.457 19.000 0.001 0.000 1.067 6 A HN 0.505 nan 8.150 nan 0.000 0.489 7 V N -1.072 118.847 119.914 0.009 0.000 3.019 7 V HA 0.956 5.076 4.120 -0.001 0.000 0.317 7 V C 0.255 176.345 176.094 -0.005 0.000 1.094 7 V CA -0.226 62.078 62.300 0.006 0.000 1.000 7 V CB 1.544 33.371 31.823 0.007 0.000 1.060 7 V HN 1.355 nan 8.190 nan 0.000 0.443 8 G N 1.616 110.409 108.800 -0.011 0.000 2.416 8 G HA2 0.729 4.688 3.960 -0.001 0.000 0.324 8 G HA3 0.729 4.688 3.960 -0.001 0.000 0.324 8 G C -1.042 173.849 174.900 -0.014 0.000 1.194 8 G CA -0.692 44.399 45.100 -0.016 0.000 0.922 8 G HN 0.793 nan 8.290 nan 0.000 0.467 9 I N 1.808 122.369 120.570 -0.014 0.000 2.466 9 I HA 0.226 4.396 4.170 -0.001 0.000 0.289 9 I C -1.207 174.902 176.117 -0.013 0.000 1.026 9 I CA -0.847 60.447 61.300 -0.010 0.000 1.078 9 I CB 2.504 40.500 38.000 -0.007 0.000 1.249 9 I HN 0.350 nan 8.210 nan 0.000 0.429 10 D N 7.078 127.476 120.400 -0.004 0.000 2.428 10 D HA 0.192 4.831 4.640 -0.001 0.000 0.221 10 D C -0.822 175.481 176.300 0.005 0.000 1.123 10 D CA -0.450 53.546 54.000 -0.007 0.000 0.869 10 D CB 1.255 42.060 40.800 0.008 0.000 1.032 10 D HN 0.256 nan 8.370 nan 0.000 0.506 11 L N 5.012 126.230 121.223 -0.010 0.000 2.375 11 L HA 0.517 4.856 4.340 -0.001 0.000 0.276 11 L C 0.488 177.363 176.870 0.008 0.000 1.162 11 L CA -0.252 54.591 54.840 0.005 0.000 0.991 11 L CB 0.246 42.306 42.059 0.002 0.000 1.315 11 L HN 0.382 nan 8.230 nan 0.000 0.431 12 G N 2.019 110.843 108.800 0.041 0.000 2.572 12 G HA2 0.285 4.244 3.960 -0.001 0.000 0.261 12 G HA3 0.285 4.244 3.960 -0.001 0.000 0.261 12 G C 0.631 175.575 174.900 0.074 0.000 1.197 12 G CA 0.075 45.210 45.100 0.059 0.000 0.870 12 G HN 0.570 nan 8.290 nan 0.000 0.548 13 T N -0.072 114.534 114.554 0.087 0.000 2.746 13 T HA -0.148 4.201 4.350 -0.001 0.000 0.267 13 T C 2.609 177.379 174.700 0.117 0.000 1.039 13 T CA 2.314 64.482 62.100 0.112 0.000 1.142 13 T CB -0.197 68.752 68.868 0.135 0.000 0.866 13 T HN 0.740 nan 8.240 nan 0.000 0.444 14 T N -2.166 112.461 114.554 0.123 0.000 3.026 14 T HA 0.252 4.602 4.350 -0.001 0.000 0.245 14 T C 0.077 174.711 174.700 -0.110 0.000 1.004 14 T CA -0.242 61.893 62.100 0.060 0.000 1.069 14 T CB 0.029 68.957 68.868 0.099 0.000 1.005 14 T HN 0.279 nan 8.240 nan 0.000 0.472 15 Y N 0.897 121.259 120.300 0.103 0.000 2.492 15 Y HA 0.701 5.250 4.550 -0.001 0.000 0.346 15 Y C -0.241 175.688 175.900 0.048 0.000 0.997 15 Y CA -1.046 57.097 58.100 0.071 0.000 1.025 15 Y CB 2.621 41.110 38.460 0.047 0.000 1.263 15 Y HN 0.032 nan 8.280 nan 0.000 0.454 16 S N 2.168 117.987 115.700 0.199 0.000 2.578 16 S HA 0.800 5.269 4.470 -0.001 0.000 0.301 16 S C -1.125 173.528 174.600 0.089 0.000 1.091 16 S CA -0.952 57.314 58.200 0.109 0.000 1.032 16 S CB 1.561 64.800 63.200 0.066 0.000 1.064 16 S HN 0.443 nan 8.310 nan 0.000 0.508 17 K N 0.571 121.001 120.400 0.050 0.000 2.508 17 K HA 0.750 5.069 4.320 -0.001 0.000 0.260 17 K C -1.634 174.969 176.600 0.004 0.000 0.949 17 K CA -0.678 55.624 56.287 0.024 0.000 0.834 17 K CB 2.060 34.573 32.500 0.022 0.000 1.365 17 K HN 0.318 nan 8.250 nan 0.000 0.437 18 V N 0.674 120.578 119.914 -0.017 0.000 2.686 18 V HA 0.905 5.024 4.120 -0.001 0.000 0.306 18 V C -0.899 175.157 176.094 -0.063 0.000 1.065 18 V CA -0.205 62.077 62.300 -0.030 0.000 0.894 18 V CB 1.714 33.523 31.823 -0.024 0.000 1.004 18 V HN 0.803 nan 8.190 nan 0.000 0.424 19 G N 3.434 112.198 108.800 -0.059 0.000 2.605 19 G HA2 0.715 4.674 3.960 -0.001 0.000 0.296 19 G HA3 0.715 4.674 3.960 -0.001 0.000 0.296 19 G C -1.802 173.057 174.900 -0.068 0.000 1.304 19 G CA -0.590 44.453 45.100 -0.096 0.000 0.941 19 G HN 1.194 nan 8.290 nan 0.000 0.475 20 V N 0.914 120.781 119.914 -0.079 0.000 2.733 20 V HA 0.678 4.797 4.120 -0.001 0.000 0.306 20 V C -1.674 174.426 176.094 0.011 0.000 1.084 20 V CA -1.025 61.272 62.300 -0.004 0.000 0.905 20 V CB 1.648 33.493 31.823 0.037 0.000 1.010 20 V HN 0.720 nan 8.190 nan 0.000 0.424 21 F N 6.233 126.122 119.950 -0.101 0.000 2.404 21 F HA 0.652 5.179 4.527 -0.001 0.000 0.358 21 F C 0.120 175.873 175.800 -0.079 0.000 1.120 21 F CA 0.313 58.249 58.000 -0.108 0.000 1.144 21 F CB 0.811 39.752 39.000 -0.098 0.000 1.133 21 F HN 0.563 nan 8.300 nan 0.000 0.495 22 Q N 4.494 124.018 119.800 -0.460 0.000 2.315 22 Q HA 0.225 4.564 4.340 -0.001 0.000 0.273 22 Q C -0.909 174.823 176.000 -0.447 0.000 1.053 22 Q CA -1.098 54.479 55.803 -0.378 0.000 0.817 22 Q CB 2.099 30.728 28.738 -0.182 0.000 1.326 22 Q HN 0.839 nan 8.270 nan 0.000 0.423 23 H N 0.734 119.633 119.070 -0.285 0.000 2.626 23 H HA -0.237 4.319 4.556 -0.000 0.000 0.317 23 H C 0.980 176.116 175.328 -0.320 0.000 1.140 23 H CA 0.969 56.884 56.048 -0.222 0.000 1.134 23 H CB -1.195 28.481 29.762 -0.144 0.000 1.486 23 H HN 1.136 nan 8.280 nan 0.000 0.417 24 G N -0.348 108.178 108.800 -0.456 0.000 2.166 24 G HA2 -0.362 3.598 3.960 -0.001 0.000 0.260 24 G HA3 -0.362 3.598 3.960 -0.001 0.000 0.260 24 G C 0.123 174.693 174.900 -0.551 0.000 0.986 24 G CA 0.860 45.729 45.100 -0.385 0.000 0.683 24 G HN 0.611 nan 8.290 nan 0.000 0.527 25 K N -0.744 119.156 120.400 -0.833 0.000 2.435 25 K HA 0.666 4.985 4.320 -0.001 0.000 0.251 25 K C -0.595 175.684 176.600 -0.536 0.000 0.954 25 K CA -1.045 54.968 56.287 -0.456 0.000 0.820 25 K CB 3.052 35.422 32.500 -0.216 0.000 1.292 25 K HN 0.015 nan 8.250 nan 0.000 0.436 26 V N 1.874 121.576 119.914 -0.352 0.000 2.439 26 V HA 0.201 4.321 4.120 -0.001 0.000 0.282 26 V C -0.346 175.541 176.094 -0.344 0.000 1.039 26 V CA -0.430 61.627 62.300 -0.404 0.000 0.913 26 V CB 1.203 32.463 31.823 -0.938 0.000 0.983 26 V HN 0.794 nan 8.190 nan 0.000 0.460 27 E N 5.487 125.535 120.200 -0.252 0.000 2.129 27 E HA 0.394 4.743 4.350 -0.001 0.000 0.268 27 E C -1.088 175.359 176.600 -0.255 0.000 0.900 27 E CA -0.496 55.768 56.400 -0.227 0.000 0.755 27 E CB 1.125 30.712 29.700 -0.188 0.000 1.117 27 E HN 0.418 nan 8.360 nan 0.000 0.410 28 I N 6.391 126.838 120.570 -0.205 0.000 2.308 28 I HA 0.210 4.380 4.170 -0.001 0.000 0.293 28 I C 0.211 176.196 176.117 -0.219 0.000 1.078 28 I CA -0.554 60.650 61.300 -0.159 0.000 1.292 28 I CB -0.040 37.919 38.000 -0.069 0.000 1.423 28 I HN 0.697 nan 8.210 nan 0.000 0.493 29 I N 5.519 125.928 120.570 -0.267 0.000 2.533 29 I HA 0.191 4.361 4.170 -0.001 0.000 0.284 29 I C 0.966 176.984 176.117 -0.165 0.000 1.109 29 I CA -0.136 60.968 61.300 -0.326 0.000 1.412 29 I CB 0.708 38.507 38.000 -0.335 0.000 1.396 29 I HN 0.597 nan 8.210 nan 0.000 0.543 30 A N 5.851 128.589 122.820 -0.136 0.000 2.354 30 A HA 0.404 4.724 4.320 -0.001 0.000 0.269 30 A C 0.090 177.658 177.584 -0.027 0.000 1.109 30 A CA -0.683 51.318 52.037 -0.060 0.000 0.800 30 A CB 0.306 19.282 19.000 -0.040 0.000 1.045 30 A HN 0.849 nan 8.150 nan 0.000 0.489 31 N N 0.872 119.565 118.700 -0.012 0.000 2.366 31 N HA 0.110 4.849 4.740 -0.001 0.000 0.277 31 N C -0.012 175.502 175.510 0.008 0.000 1.275 31 N CA -0.191 52.861 53.050 0.002 0.000 0.964 31 N CB 0.045 38.535 38.487 0.004 0.000 1.167 31 N HN 0.452 nan 8.380 nan 0.000 0.568 32 D N -1.174 119.231 120.400 0.009 0.000 2.228 32 D HA -0.140 4.500 4.640 -0.001 0.000 0.203 32 D C 0.876 177.179 176.300 0.005 0.000 0.988 32 D CA 1.487 55.492 54.000 0.009 0.000 0.864 32 D CB -0.155 40.648 40.800 0.005 0.000 0.928 32 D HN 0.544 nan 8.370 nan 0.000 0.469 33 Q N -1.070 118.731 119.800 0.001 0.000 2.360 33 Q HA 0.357 4.696 4.340 -0.001 0.000 0.202 33 Q C 1.281 177.279 176.000 -0.003 0.000 0.915 33 Q CA 0.511 56.313 55.803 -0.002 0.000 0.943 33 Q CB 0.614 29.350 28.738 -0.004 0.000 1.064 33 Q HN 0.236 nan 8.270 nan 0.000 0.511 34 G N 0.433 109.232 108.800 -0.002 0.000 2.143 34 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.249 34 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.249 34 G C -0.300 174.592 174.900 -0.014 0.000 0.981 34 G CA -0.143 44.954 45.100 -0.006 0.000 0.665 34 G HN 0.277 nan 8.290 nan 0.000 0.528 35 N N -0.061 118.632 118.700 -0.012 0.000 2.434 35 N HA 0.411 5.150 4.740 -0.001 0.000 0.272 35 N C 1.263 176.759 175.510 -0.023 0.000 1.040 35 N CA -0.463 52.577 53.050 -0.017 0.000 0.956 35 N CB 1.035 39.520 38.487 -0.003 0.000 1.108 35 N HN 0.310 nan 8.380 nan 0.000 0.481 36 R N -0.281 120.197 120.500 -0.038 0.000 2.307 36 R HA 0.004 4.343 4.340 -0.001 0.000 0.199 36 R C 0.499 176.780 176.300 -0.032 0.000 1.000 36 R CA 0.604 56.678 56.100 -0.043 0.000 1.023 36 R CB 0.057 30.327 30.300 -0.049 0.000 0.908 36 R HN 0.636 nan 8.270 nan 0.000 0.473 37 T N -3.033 111.507 114.554 -0.024 0.000 2.906 37 T HA 0.465 4.814 4.350 -0.001 0.000 0.295 37 T C -0.354 174.415 174.700 0.116 0.000 1.061 37 T CA -0.750 61.363 62.100 0.021 0.000 1.000 37 T CB 2.748 71.558 68.868 -0.096 0.000 1.103 37 T HN -0.237 nan 8.240 nan 0.000 0.486 38 T N 3.598 118.269 114.554 0.195 0.000 2.881 38 T HA 0.536 4.885 4.350 -0.001 0.000 0.291 38 T C -2.878 171.933 174.700 0.186 0.000 0.990 38 T CA -1.094 61.108 62.100 0.169 0.000 0.976 38 T CB 1.612 70.524 68.868 0.074 0.000 0.970 38 T HN 0.442 nan 8.240 nan 0.000 0.438 39 P HA 0.090 nan 4.420 nan 0.000 0.262 39 P C -0.215 177.113 177.300 0.047 0.000 1.182 39 P CA -0.007 62.992 63.100 -0.169 0.000 0.761 39 P CB 0.295 31.794 31.700 -0.334 0.000 0.795 40 S N 2.653 118.415 115.700 0.103 0.000 4.069 40 S HA 0.180 4.650 4.470 -0.001 0.000 0.192 40 S C -0.401 174.276 174.600 0.128 0.000 1.441 40 S CA 0.115 58.371 58.200 0.094 0.000 0.994 40 S CB -1.150 62.080 63.200 0.050 0.000 1.456 40 S HN 0.313 nan 8.310 nan 0.000 0.458 41 Y N -0.038 120.205 120.300 -0.094 0.000 2.485 41 Y HA 0.633 5.183 4.550 -0.001 0.000 0.345 41 Y C -0.058 175.755 175.900 -0.145 0.000 0.998 41 Y CA -1.280 56.770 58.100 -0.083 0.000 1.059 41 Y CB 1.611 40.026 38.460 -0.076 0.000 1.234 41 Y HN 0.001 nan 8.280 nan 0.000 0.461 42 V N 2.163 122.026 119.914 -0.086 0.000 2.668 42 V HA 0.846 4.966 4.120 -0.001 0.000 0.304 42 V C -0.754 175.135 176.094 -0.341 0.000 1.071 42 V CA -0.966 61.164 62.300 -0.283 0.000 0.894 42 V CB 1.553 33.144 31.823 -0.386 0.000 1.008 42 V HN 0.870 nan 8.190 nan 0.000 0.425 43 A N 4.286 126.840 122.820 -0.443 0.000 2.374 43 A HA 1.000 5.319 4.320 -0.001 0.000 0.317 43 A C -1.414 175.824 177.584 -0.577 0.000 1.094 43 A CA -0.417 51.441 52.037 -0.298 0.000 0.765 43 A CB 1.265 20.224 19.000 -0.068 0.000 1.268 43 A HN 0.625 nan 8.150 nan 0.000 0.438 44 F N 0.659 120.619 119.950 0.017 0.000 2.529 44 F HA 0.643 5.169 4.527 -0.002 0.000 0.320 44 F C 0.882 176.795 175.800 0.188 0.000 1.118 44 F CA -0.103 57.961 58.000 0.107 0.000 0.915 44 F CB 2.724 41.785 39.000 0.101 0.000 1.161 44 F HN 0.763 nan 8.300 nan 0.000 0.445 45 T N -2.771 112.023 114.554 0.400 0.000 2.724 45 T HA 0.321 4.670 4.350 -0.001 0.000 0.274 45 T C 0.383 175.188 174.700 0.176 0.000 0.984 45 T CA -0.667 61.574 62.100 0.236 0.000 1.024 45 T CB 1.340 70.293 68.868 0.143 0.000 1.320 45 T HN 0.328 nan 8.240 nan 0.000 0.555 46 D N 0.714 121.160 120.400 0.077 0.000 2.264 46 D HA 0.033 4.672 4.640 -0.001 0.000 0.208 46 D C 1.855 178.116 176.300 -0.065 0.000 0.966 46 D CA 1.982 55.980 54.000 -0.003 0.000 0.864 46 D CB -0.075 40.727 40.800 0.005 0.000 0.933 46 D HN 0.825 nan 8.370 nan 0.000 0.499 47 T N -3.755 110.794 114.554 -0.008 0.000 3.009 47 T HA 0.214 4.563 4.350 -0.001 0.000 0.267 47 T C 0.413 175.158 174.700 0.074 0.000 0.942 47 T CA -0.440 61.650 62.100 -0.017 0.000 0.883 47 T CB 0.960 69.832 68.868 0.006 0.000 1.192 47 T HN 0.105 nan 8.240 nan 0.000 0.524 48 E N 0.428 120.751 120.200 0.205 0.000 2.449 48 E HA 0.581 4.930 4.350 -0.001 0.000 0.278 48 E C -1.357 175.437 176.600 0.323 0.000 0.992 48 E CA -1.271 55.296 56.400 0.279 0.000 0.807 48 E CB 1.873 31.639 29.700 0.110 0.000 1.350 48 E HN 0.122 nan 8.360 nan 0.000 0.462 49 R N 1.659 122.206 120.500 0.078 0.000 2.393 49 R HA 0.458 4.798 4.340 -0.001 0.000 0.315 49 R C -1.376 174.773 176.300 -0.250 0.000 0.952 49 R CA -0.457 55.465 56.100 -0.296 0.000 0.842 49 R CB 0.628 30.652 30.300 -0.460 0.000 1.163 49 R HN 0.535 nan 8.270 nan 0.000 0.450 50 L N 5.482 126.525 121.223 -0.300 0.000 2.325 50 L HA 0.600 4.939 4.340 -0.001 0.000 0.278 50 L C -0.616 176.115 176.870 -0.232 0.000 1.023 50 L CA -1.089 53.636 54.840 -0.192 0.000 0.811 50 L CB 1.845 43.835 42.059 -0.115 0.000 1.249 50 L HN 0.551 nan 8.230 nan 0.000 0.431 51 I N 0.873 121.352 120.570 -0.153 0.000 2.730 51 I HA 0.760 4.929 4.170 -0.001 0.000 0.298 51 I C 0.657 176.734 176.117 -0.066 0.000 1.089 51 I CA -0.037 61.186 61.300 -0.128 0.000 1.041 51 I CB 1.868 39.788 38.000 -0.132 0.000 1.235 51 I HN 0.778 nan 8.210 nan 0.000 0.423 52 G N 3.750 112.530 108.800 -0.033 0.000 2.531 52 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.274 52 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.274 52 G C 0.646 175.516 174.900 -0.050 0.000 1.159 52 G CA 0.502 45.591 45.100 -0.019 0.000 0.969 52 G HN 0.567 nan 8.290 nan 0.000 0.554 53 D N 0.769 121.144 120.400 -0.041 0.000 2.116 53 D HA -0.057 4.583 4.640 -0.001 0.000 0.193 53 D C 2.853 179.115 176.300 -0.064 0.000 0.998 53 D CA 2.560 56.528 54.000 -0.054 0.000 0.836 53 D CB -0.829 39.957 40.800 -0.024 0.000 0.951 53 D HN 0.874 nan 8.370 nan 0.000 0.449 54 A N 0.918 123.709 122.820 -0.049 0.000 1.940 54 A HA -0.099 4.220 4.320 -0.001 0.000 0.219 54 A C 2.298 179.853 177.584 -0.049 0.000 1.176 54 A CA 2.417 54.427 52.037 -0.045 0.000 0.631 54 A CB -0.540 18.435 19.000 -0.042 0.000 0.814 54 A HN 0.274 nan 8.150 nan 0.000 0.446 55 A N -0.602 122.185 122.820 -0.054 0.000 1.874 55 A HA -0.037 4.282 4.320 -0.001 0.000 0.214 55 A C 2.114 179.682 177.584 -0.027 0.000 1.189 55 A CA 1.686 53.709 52.037 -0.024 0.000 0.615 55 A CB -0.372 18.629 19.000 0.001 0.000 0.830 55 A HN 0.500 nan 8.150 nan 0.000 0.443 56 K N -0.161 120.138 120.400 -0.168 0.000 2.148 56 K HA -0.129 4.190 4.320 -0.001 0.000 0.204 56 K C 1.100 177.579 176.600 -0.202 0.000 1.050 56 K CA 1.329 57.378 56.287 -0.396 0.000 0.942 56 K CB -0.142 31.924 32.500 -0.724 0.000 0.724 56 K HN 0.360 nan 8.250 nan 0.000 0.446 57 N N 1.224 119.850 118.700 -0.122 0.000 2.573 57 N HA -0.141 4.599 4.740 -0.001 0.000 0.187 57 N C 0.742 176.232 175.510 -0.034 0.000 1.107 57 N CA 0.943 53.951 53.050 -0.070 0.000 0.918 57 N CB 0.215 38.672 38.487 -0.049 0.000 0.966 57 N HN 0.467 nan 8.380 nan 0.000 0.448 58 Q N -1.516 118.274 119.800 -0.018 0.000 2.118 58 Q HA 0.259 4.598 4.340 -0.001 0.000 0.219 58 Q C 1.146 177.175 176.000 0.049 0.000 0.794 58 Q CA -0.123 55.690 55.803 0.016 0.000 1.035 58 Q CB -0.296 28.456 28.738 0.022 0.000 1.177 58 Q HN -0.046 nan 8.270 nan 0.000 0.478 59 V N 0.700 120.644 119.914 0.050 0.000 2.392 59 V HA -0.240 3.880 4.120 -0.001 0.000 0.249 59 V C 2.088 178.246 176.094 0.107 0.000 1.059 59 V CA 2.334 64.704 62.300 0.117 0.000 1.051 59 V CB -0.591 31.312 31.823 0.134 0.000 0.658 59 V HN 0.571 nan 8.190 nan 0.000 0.455 60 A N 0.434 123.293 122.820 0.064 0.000 2.019 60 A HA -0.202 4.118 4.320 -0.001 0.000 0.219 60 A C 2.167 179.793 177.584 0.069 0.000 1.164 60 A CA 2.302 54.376 52.037 0.062 0.000 0.644 60 A CB -0.462 18.561 19.000 0.038 0.000 0.805 60 A HN 0.828 nan 8.150 nan 0.000 0.449 61 M N -3.615 116.026 119.600 0.068 0.000 2.414 61 M HA 0.343 4.822 4.480 -0.001 0.000 0.251 61 M C 0.374 176.724 176.300 0.083 0.000 1.116 61 M CA 0.733 56.073 55.300 0.067 0.000 1.056 61 M CB 0.288 32.919 32.600 0.052 0.000 1.388 61 M HN 0.163 nan 8.290 nan 0.000 0.487 62 N N 1.712 120.475 118.700 0.104 0.000 2.672 62 N HA 0.296 5.035 4.740 -0.001 0.000 0.295 62 N C -2.157 173.454 175.510 0.168 0.000 1.924 62 N CA -1.804 51.322 53.050 0.126 0.000 0.851 62 N CB 0.656 39.215 38.487 0.120 0.000 1.281 62 N HN 0.054 nan 8.380 nan 0.000 0.494 63 P HA -0.101 nan 4.420 nan 0.000 0.218 63 P C 1.231 178.691 177.300 0.268 0.000 1.149 63 P CA 1.092 64.332 63.100 0.234 0.000 0.817 63 P CB 0.371 32.189 31.700 0.197 0.000 0.785 64 T N -0.816 113.865 114.554 0.211 0.000 2.985 64 T HA 0.037 4.387 4.350 -0.001 0.000 0.266 64 T C 1.322 176.161 174.700 0.232 0.000 1.076 64 T CA 0.888 63.116 62.100 0.213 0.000 1.135 64 T CB -0.505 68.455 68.868 0.153 0.000 0.890 64 T HN 0.056 nan 8.240 nan 0.000 0.480 65 N N 0.925 119.758 118.700 0.221 0.000 2.234 65 N HA 0.120 4.860 4.740 -0.001 0.000 0.227 65 N C -0.618 175.047 175.510 0.258 0.000 1.151 65 N CA 0.080 53.274 53.050 0.240 0.000 0.865 65 N CB 1.140 39.778 38.487 0.251 0.000 1.066 65 N HN 0.206 nan 8.380 nan 0.000 0.515 66 T N 1.236 115.928 114.554 0.229 0.000 2.770 66 T HA 0.351 4.701 4.350 -0.001 0.000 0.297 66 T C 0.293 175.050 174.700 0.095 0.000 0.997 66 T CA -0.328 61.889 62.100 0.195 0.000 0.949 66 T CB 1.930 70.962 68.868 0.274 0.000 0.941 66 T HN -0.254 nan 8.240 nan 0.000 0.457 67 V N 5.859 125.665 119.914 -0.180 0.000 2.509 67 V HA 0.761 4.880 4.120 -0.001 0.000 0.284 67 V C -0.253 175.480 176.094 -0.602 0.000 1.047 67 V CA -0.598 61.258 62.300 -0.740 0.000 0.952 67 V CB 0.366 31.761 31.823 -0.714 0.000 0.988 67 V HN 0.861 nan 8.190 nan 0.000 0.469 68 F N 0.296 119.751 119.950 -0.825 0.000 2.745 68 F HA 0.707 5.233 4.527 -0.001 0.000 0.316 68 F C -0.003 175.515 175.800 -0.470 0.000 1.155 68 F CA -1.334 56.205 58.000 -0.768 0.000 0.937 68 F CB 1.014 39.284 39.000 -1.217 0.000 1.361 68 F HN 0.397 nan 8.300 nan 0.000 0.472 69 D N -0.264 120.083 120.400 -0.088 0.000 3.012 69 D HA -0.194 4.445 4.640 -0.001 0.000 0.222 69 D C 1.306 177.516 176.300 -0.150 0.000 1.167 69 D CA 1.082 55.079 54.000 -0.004 0.000 0.854 69 D CB -1.180 39.712 40.800 0.154 0.000 1.107 69 D HN 0.945 nan 8.370 nan 0.000 0.421 70 A N 0.117 122.808 122.820 -0.216 0.000 2.019 70 A HA -0.213 4.107 4.320 -0.001 0.000 0.219 70 A C 2.040 179.623 177.584 -0.002 0.000 1.164 70 A CA 2.011 53.946 52.037 -0.170 0.000 0.644 70 A CB -0.263 18.638 19.000 -0.166 0.000 0.805 70 A HN 0.329 nan 8.150 nan 0.000 0.449 71 K N -0.309 120.132 120.400 0.068 0.000 2.280 71 K HA -0.085 4.235 4.320 -0.001 0.000 0.202 71 K C 1.969 178.716 176.600 0.246 0.000 1.047 71 K CA 1.007 57.403 56.287 0.181 0.000 0.942 71 K CB -0.110 32.502 32.500 0.187 0.000 0.739 71 K HN 0.472 nan 8.250 nan 0.000 0.457 72 R N -0.203 120.438 120.500 0.236 0.000 2.236 72 R HA 0.034 4.374 4.340 -0.001 0.000 0.208 72 R C 1.766 178.223 176.300 0.262 0.000 1.036 72 R CA 0.601 56.882 56.100 0.302 0.000 1.001 72 R CB 0.139 30.724 30.300 0.475 0.000 0.896 72 R HN 0.221 nan 8.270 nan 0.000 0.464 73 L N -0.005 121.334 121.223 0.193 0.000 2.470 73 L HA 0.219 4.558 4.340 -0.001 0.000 0.219 73 L C 1.028 177.944 176.870 0.077 0.000 1.071 73 L CA -0.304 54.629 54.840 0.154 0.000 0.850 73 L CB 0.321 42.456 42.059 0.127 0.000 1.040 73 L HN 0.091 nan 8.230 nan 0.000 0.475 74 I N 1.504 122.107 120.570 0.055 0.000 2.828 74 I HA -0.079 4.090 4.170 -0.001 0.000 0.292 74 I C 1.333 177.408 176.117 -0.070 0.000 1.206 74 I CA 1.247 62.559 61.300 0.020 0.000 1.420 74 I CB 0.339 38.377 38.000 0.063 0.000 1.368 74 I HN 0.448 nan 8.210 nan 0.000 0.556 75 G N 5.786 114.562 108.800 -0.040 0.000 2.184 75 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.264 75 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.264 75 G C 0.451 175.313 174.900 -0.062 0.000 0.975 75 G CA 0.052 45.106 45.100 -0.076 0.000 0.642 75 G HN 0.629 nan 8.290 nan 0.000 0.536 76 R N -0.113 120.374 120.500 -0.022 0.000 2.691 76 R HA 0.801 5.140 4.340 -0.001 0.000 0.259 76 R C 0.578 176.910 176.300 0.053 0.000 1.048 76 R CA -0.071 56.031 56.100 0.003 0.000 1.086 76 R CB 0.628 30.937 30.300 0.014 0.000 1.166 76 R HN 0.446 nan 8.270 nan 0.000 0.526 77 R N 0.799 121.332 120.500 0.056 0.000 2.536 77 R HA 0.167 4.507 4.340 -0.001 0.000 0.279 77 R C 0.489 176.868 176.300 0.132 0.000 1.001 77 R CA -0.419 55.741 56.100 0.100 0.000 1.027 77 R CB -0.173 30.173 30.300 0.076 0.000 1.096 77 R HN 0.810 nan 8.270 nan 0.000 0.502 78 F N 0.989 120.967 119.950 0.047 0.000 2.126 78 F HA -0.174 4.352 4.527 -0.001 0.000 0.299 78 F C 0.883 176.703 175.800 0.034 0.000 1.096 78 F CA 2.422 60.452 58.000 0.049 0.000 1.255 78 F CB 0.395 39.421 39.000 0.043 0.000 0.997 78 F HN 0.707 nan 8.300 nan 0.000 0.479 79 D N 0.306 120.786 120.400 0.133 0.000 2.378 79 D HA -0.056 4.583 4.640 -0.001 0.000 0.227 79 D C 0.040 176.316 176.300 -0.040 0.000 1.012 79 D CA 0.473 54.493 54.000 0.033 0.000 0.905 79 D CB -0.724 40.136 40.800 0.100 0.000 0.895 79 D HN 0.279 nan 8.370 nan 0.000 0.532 80 D N 0.042 120.414 120.400 -0.047 0.000 2.455 80 D HA 0.088 4.728 4.640 -0.001 0.000 0.241 80 D C 1.315 177.568 176.300 -0.079 0.000 1.138 80 D CA 0.016 53.990 54.000 -0.043 0.000 0.877 80 D CB 1.172 41.957 40.800 -0.025 0.000 1.187 80 D HN -0.031 nan 8.370 nan 0.000 0.451 81 A N 2.699 125.484 122.820 -0.058 0.000 1.892 81 A HA -0.205 4.114 4.320 -0.001 0.000 0.218 81 A C 2.204 179.740 177.584 -0.080 0.000 1.188 81 A CA 2.293 54.288 52.037 -0.069 0.000 0.631 81 A CB -0.889 18.083 19.000 -0.047 0.000 0.822 81 A HN 0.560 nan 8.150 nan 0.000 0.447 82 V N -2.415 117.471 119.914 -0.048 0.000 2.407 82 V HA -0.169 3.950 4.120 -0.001 0.000 0.248 82 V C 2.172 178.227 176.094 -0.065 0.000 1.055 82 V CA 2.121 64.405 62.300 -0.027 0.000 1.049 82 V CB -1.337 30.505 31.823 0.032 0.000 0.662 82 V HN 0.212 nan 8.190 nan 0.000 0.455 83 V N 0.160 120.030 119.914 -0.074 0.000 2.295 83 V HA -0.204 3.915 4.120 -0.001 0.000 0.246 83 V C 2.975 178.935 176.094 -0.224 0.000 1.049 83 V CA 2.309 64.553 62.300 -0.094 0.000 1.024 83 V CB -0.834 30.930 31.823 -0.099 0.000 0.648 83 V HN 0.516 nan 8.190 nan 0.000 0.447 84 Q N -0.113 119.532 119.800 -0.259 0.000 2.124 84 Q HA -0.144 4.195 4.340 -0.001 0.000 0.202 84 Q C 2.497 178.335 176.000 -0.270 0.000 0.977 84 Q CA 1.927 57.559 55.803 -0.286 0.000 0.850 84 Q CB -0.535 28.061 28.738 -0.237 0.000 0.901 84 Q HN 0.647 nan 8.270 nan 0.000 0.429 85 S N 1.230 116.788 115.700 -0.238 0.000 2.357 85 S HA -0.103 4.366 4.470 -0.001 0.000 0.221 85 S C 1.465 175.834 174.600 -0.385 0.000 1.031 85 S CA 1.028 59.075 58.200 -0.255 0.000 0.982 85 S CB -0.150 62.951 63.200 -0.166 0.000 0.853 85 S HN 0.325 nan 8.310 nan 0.000 0.458 86 D N 1.490 121.633 120.400 -0.429 0.000 2.123 86 D HA -0.068 4.571 4.640 -0.001 0.000 0.196 86 D C 1.819 177.380 176.300 -1.231 0.000 0.992 86 D CA 0.985 54.493 54.000 -0.819 0.000 0.833 86 D CB -0.315 39.879 40.800 -1.009 0.000 0.954 86 D HN 0.340 nan 8.370 nan 0.000 0.455 87 M N 0.288 119.412 119.600 -0.792 0.000 2.195 87 M HA -0.187 4.292 4.480 -0.001 0.000 0.260 87 M C 1.819 177.866 176.300 -0.422 0.000 1.066 87 M CA 1.404 56.451 55.300 -0.422 0.000 1.089 87 M CB -0.131 32.362 32.600 -0.178 0.000 1.377 87 M HN -0.092 nan 8.290 nan 0.000 0.411 88 K N -0.884 119.185 120.400 -0.553 0.000 2.515 88 K HA -0.104 4.216 4.320 -0.001 0.000 0.196 88 K C 1.066 177.268 176.600 -0.664 0.000 1.038 88 K CA 0.628 56.568 56.287 -0.578 0.000 0.967 88 K CB -0.079 32.021 32.500 -0.666 0.000 0.780 88 K HN 0.518 nan 8.250 nan 0.000 0.483 89 H N -1.820 117.041 119.070 -0.349 0.000 2.827 89 H HA 0.087 4.642 4.556 -0.001 0.000 0.269 89 H C -0.022 175.226 175.328 -0.134 0.000 1.031 89 H CA -0.164 55.736 56.048 -0.246 0.000 1.202 89 H CB 0.332 29.930 29.762 -0.273 0.000 1.511 89 H HN 0.068 nan 8.280 nan 0.000 0.517 90 W N 3.654 124.833 121.300 -0.201 0.000 2.365 90 W HA 0.245 4.905 4.660 -0.001 0.000 0.316 90 W C -1.442 174.820 176.519 -0.428 0.000 1.164 90 W CA -2.536 54.499 57.345 -0.517 0.000 1.204 90 W CB 0.581 29.272 29.460 -1.282 0.000 1.213 90 W HN 0.011 nan 8.180 nan 0.000 0.539 91 P HA -0.042 nan 4.420 nan 0.000 0.240 91 P C 0.005 177.358 177.300 0.089 0.000 1.190 91 P CA 0.583 63.737 63.100 0.089 0.000 0.781 91 P CB 0.116 31.961 31.700 0.242 0.000 0.931 92 F N -1.147 118.864 119.950 0.102 0.000 2.403 92 F HA 0.614 5.141 4.527 -0.000 0.000 0.326 92 F C 0.451 176.285 175.800 0.056 0.000 1.081 92 F CA -2.168 55.852 58.000 0.033 0.000 1.041 92 F CB 0.232 39.185 39.000 -0.079 0.000 1.234 92 F HN -0.344 nan 8.300 nan 0.000 0.503 93 M N 2.478 122.241 119.600 0.272 0.000 2.249 93 M HA 0.561 5.041 4.480 -0.001 0.000 0.351 93 M C -1.578 174.872 176.300 0.249 0.000 1.180 93 M CA -0.533 54.880 55.300 0.188 0.000 1.127 93 M CB 1.195 33.867 32.600 0.119 0.000 1.546 93 M HN 0.567 nan 8.290 nan 0.000 0.461 94 V N 5.999 126.056 119.914 0.238 0.000 2.444 94 V HA 0.514 4.634 4.120 -0.001 0.000 0.294 94 V C -0.321 175.958 176.094 0.308 0.000 1.022 94 V CA -0.734 61.737 62.300 0.285 0.000 0.850 94 V CB 1.528 33.570 31.823 0.365 0.000 0.992 94 V HN 0.758 nan 8.190 nan 0.000 0.426 95 V N 1.853 121.883 119.914 0.194 0.000 3.096 95 V HA 0.732 4.852 4.120 -0.001 0.000 0.319 95 V C -0.350 175.624 176.094 -0.201 0.000 1.103 95 V CA -0.896 61.420 62.300 0.026 0.000 1.016 95 V CB 2.198 33.978 31.823 -0.071 0.000 1.090 95 V HN 0.721 nan 8.190 nan 0.000 0.449 96 N N 1.725 120.026 118.700 -0.664 0.000 2.437 96 N HA 0.298 5.037 4.740 -0.001 0.000 0.259 96 N C -1.301 173.984 175.510 -0.375 0.000 0.983 96 N CA -0.168 52.350 53.050 -0.886 0.000 0.937 96 N CB 1.094 38.671 38.487 -1.518 0.000 1.122 96 N HN 0.919 nan 8.380 nan 0.000 0.499 97 D N 3.334 123.618 120.400 -0.193 0.000 2.477 97 D HA 0.323 4.962 4.640 -0.001 0.000 0.239 97 D C -0.204 176.086 176.300 -0.018 0.000 1.102 97 D CA -0.267 53.676 54.000 -0.094 0.000 0.901 97 D CB 0.371 41.130 40.800 -0.068 0.000 1.026 97 D HN 0.716 nan 8.370 nan 0.000 0.515 98 A N 2.784 125.576 122.820 -0.048 0.000 2.822 98 A HA -0.085 4.235 4.320 -0.001 0.000 0.287 98 A C 1.454 179.045 177.584 0.013 0.000 1.479 98 A CA 1.664 53.693 52.037 -0.013 0.000 0.779 98 A CB -1.942 17.066 19.000 0.012 0.000 1.022 98 A HN 1.402 nan 8.150 nan 0.000 0.532 99 G N -3.873 104.929 108.800 0.003 0.000 2.195 99 G HA2 0.313 4.273 3.960 -0.001 0.000 0.246 99 G HA3 0.313 4.273 3.960 -0.001 0.000 0.246 99 G C 0.449 175.433 174.900 0.140 0.000 0.984 99 G CA 1.416 46.561 45.100 0.074 0.000 0.633 99 G HN 2.550 nan 8.290 nan 0.000 0.525 100 R N 1.206 121.783 120.500 0.129 0.000 2.346 100 R HA 0.841 5.180 4.340 -0.001 0.000 0.311 100 R C -2.431 174.005 176.300 0.228 0.000 0.983 100 R CA -1.236 54.983 56.100 0.198 0.000 0.880 100 R CB 0.656 31.099 30.300 0.238 0.000 1.100 100 R HN 0.335 nan 8.270 nan 0.000 0.453 101 P HA 0.315 nan 4.420 nan 0.000 0.278 101 P C -1.258 176.147 177.300 0.175 0.000 1.238 101 P CA -0.216 63.082 63.100 0.330 0.000 0.794 101 P CB 1.002 32.903 31.700 0.335 0.000 0.955 102 K N 0.893 121.343 120.400 0.083 0.000 2.498 102 K HA 0.391 4.710 4.320 -0.001 0.000 0.254 102 K C -0.633 175.961 176.600 -0.009 0.000 0.933 102 K CA -1.128 55.116 56.287 -0.071 0.000 0.806 102 K CB 2.618 34.938 32.500 -0.300 0.000 1.301 102 K HN 0.288 nan 8.250 nan 0.000 0.432 103 V N -0.372 119.525 119.914 -0.028 0.000 2.498 103 V HA 0.349 4.468 4.120 -0.001 0.000 0.279 103 V C -0.316 175.754 176.094 -0.040 0.000 1.048 103 V CA -0.503 61.791 62.300 -0.009 0.000 0.967 103 V CB 1.285 33.015 31.823 -0.155 0.000 0.988 103 V HN 0.821 nan 8.190 nan 0.000 0.473 104 Q N 3.348 123.144 119.800 -0.007 0.000 2.322 104 Q HA 0.738 5.078 4.340 -0.001 0.000 0.265 104 Q C -0.859 175.122 176.000 -0.031 0.000 0.985 104 Q CA -0.617 55.150 55.803 -0.060 0.000 0.849 104 Q CB 2.021 30.733 28.738 -0.044 0.000 1.274 104 Q HN 1.119 nan 8.270 nan 0.000 0.449 105 V N 0.010 119.868 119.914 -0.093 0.000 3.167 105 V HA 0.632 4.751 4.120 -0.001 0.000 0.310 105 V C -1.178 174.892 176.094 -0.040 0.000 1.207 105 V CA -1.041 61.223 62.300 -0.061 0.000 1.059 105 V CB 2.226 33.945 31.823 -0.174 0.000 1.079 105 V HN 0.660 nan 8.190 nan 0.000 0.446 106 E N 1.122 121.351 120.200 0.047 0.000 2.166 106 E HA 0.541 4.890 4.350 -0.001 0.000 0.275 106 E C -1.900 174.828 176.600 0.213 0.000 0.941 106 E CA -0.219 56.234 56.400 0.088 0.000 0.784 106 E CB 2.073 31.825 29.700 0.087 0.000 1.115 106 E HN 0.793 nan 8.360 nan 0.000 0.399 107 Y N 1.754 122.084 120.300 0.050 0.000 2.361 107 Y HA 0.167 4.716 4.550 -0.001 0.000 0.328 107 Y C -0.234 175.720 175.900 0.091 0.000 1.044 107 Y CA -1.077 57.103 58.100 0.133 0.000 1.085 107 Y CB 0.865 39.436 38.460 0.186 0.000 1.194 107 Y HN 0.556 nan 8.280 nan 0.000 0.438 108 K N 4.740 124.913 120.400 -0.378 0.000 3.077 108 K HA -0.219 4.100 4.320 -0.001 0.000 0.264 108 K C 0.898 177.409 176.600 -0.148 0.000 1.008 108 K CA 1.073 57.147 56.287 -0.355 0.000 0.740 108 K CB -1.547 30.610 32.500 -0.572 0.000 1.273 108 K HN 1.462 nan 8.250 nan 0.000 0.477 109 G N -0.482 108.280 108.800 -0.063 0.000 2.189 109 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.267 109 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.267 109 G C -0.201 174.688 174.900 -0.018 0.000 0.975 109 G CA 0.878 45.961 45.100 -0.028 0.000 0.644 109 G HN 0.382 nan 8.290 nan 0.000 0.537 110 E N 0.437 120.628 120.200 -0.014 0.000 2.238 110 E HA 0.515 4.864 4.350 -0.001 0.000 0.267 110 E C -0.111 176.490 176.600 0.001 0.000 0.887 110 E CA -0.416 55.978 56.400 -0.009 0.000 0.769 110 E CB 1.361 31.053 29.700 -0.013 0.000 1.187 110 E HN 0.115 nan 8.360 nan 0.000 0.416 111 T N 2.781 117.320 114.554 -0.025 0.000 2.851 111 T HA 0.348 4.697 4.350 -0.001 0.000 0.298 111 T C 0.088 174.726 174.700 -0.103 0.000 0.977 111 T CA -0.102 61.969 62.100 -0.050 0.000 1.126 111 T CB 0.534 69.371 68.868 -0.052 0.000 0.916 111 T HN 0.159 nan 8.240 nan 0.000 0.529 112 K N 1.398 121.699 120.400 -0.165 0.000 2.512 112 K HA 0.657 4.976 4.320 -0.001 0.000 0.263 112 K C -0.839 175.480 176.600 -0.467 0.000 0.966 112 K CA -0.943 55.141 56.287 -0.338 0.000 0.851 112 K CB 2.125 34.401 32.500 -0.374 0.000 1.395 112 K HN 0.674 nan 8.250 nan 0.000 0.440 113 S N 0.620 115.915 115.700 -0.676 0.000 2.548 113 S HA 0.762 5.232 4.470 -0.001 0.000 0.286 113 S C -1.091 172.959 174.600 -0.916 0.000 1.098 113 S CA -0.840 57.002 58.200 -0.596 0.000 0.930 113 S CB 0.695 63.660 63.200 -0.393 0.000 1.070 113 S HN 0.380 nan 8.310 nan 0.000 0.480 114 F N 0.515 120.283 119.950 -0.304 0.000 2.565 114 F HA 0.516 5.042 4.527 -0.003 0.000 0.313 114 F C -0.575 175.075 175.800 -0.250 0.000 1.091 114 F CA -1.028 56.822 58.000 -0.250 0.000 0.915 114 F CB 1.166 40.067 39.000 -0.165 0.000 1.208 114 F HN 0.578 nan 8.300 nan 0.000 0.453 115 Y N 2.631 123.001 120.300 0.116 0.000 2.379 115 Y HA 0.176 4.727 4.550 0.002 0.000 0.337 115 Y C -1.402 174.531 175.900 0.055 0.000 1.238 115 Y CA -1.359 56.779 58.100 0.062 0.000 1.405 115 Y CB 0.128 38.613 38.460 0.042 0.000 1.310 115 Y HN 0.390 nan 8.280 nan 0.000 0.569 116 P HA -0.231 nan 4.420 nan 0.000 0.216 116 P C 1.213 178.556 177.300 0.073 0.000 1.150 116 P CA 2.105 65.252 63.100 0.078 0.000 0.843 116 P CB 0.197 31.941 31.700 0.073 0.000 0.787 117 E N 0.252 120.516 120.200 0.107 0.000 2.204 117 E HA -0.207 4.143 4.350 -0.001 0.000 0.194 117 E C 1.608 178.253 176.600 0.076 0.000 0.989 117 E CA 1.245 57.688 56.400 0.072 0.000 0.824 117 E CB -0.839 28.891 29.700 0.049 0.000 0.756 117 E HN 0.380 nan 8.360 nan 0.000 0.477 118 E N 0.753 121.032 120.200 0.132 0.000 2.072 118 E HA -0.069 4.280 4.350 -0.001 0.000 0.190 118 E C 2.301 178.909 176.600 0.014 0.000 0.982 118 E CA 1.005 57.479 56.400 0.124 0.000 0.803 118 E CB 0.168 30.031 29.700 0.272 0.000 0.755 118 E HN 0.079 nan 8.360 nan 0.000 0.453 119 V N 0.932 120.836 119.914 -0.017 0.000 2.295 119 V HA -0.248 3.871 4.120 -0.001 0.000 0.246 119 V C 2.207 178.247 176.094 -0.091 0.000 1.049 119 V CA 1.879 64.109 62.300 -0.116 0.000 1.024 119 V CB -0.377 31.357 31.823 -0.149 0.000 0.648 119 V HN 0.194 nan 8.190 nan 0.000 0.447 120 S N 0.568 116.242 115.700 -0.044 0.000 2.402 120 S HA -0.170 4.300 4.470 -0.001 0.000 0.229 120 S C 2.217 176.804 174.600 -0.021 0.000 1.021 120 S CA 1.499 59.683 58.200 -0.026 0.000 0.974 120 S CB -0.335 62.869 63.200 0.006 0.000 0.800 120 S HN 0.832 nan 8.310 nan 0.000 0.484 121 S N 1.797 117.489 115.700 -0.013 0.000 2.402 121 S HA -0.049 4.420 4.470 -0.001 0.000 0.229 121 S C 1.835 176.416 174.600 -0.032 0.000 1.021 121 S CA 0.932 59.126 58.200 -0.010 0.000 0.974 121 S CB -0.507 62.698 63.200 0.008 0.000 0.800 121 S HN 0.417 nan 8.310 nan 0.000 0.484 122 M N 0.935 120.497 119.600 -0.064 0.000 2.117 122 M HA -0.033 4.446 4.480 -0.001 0.000 0.262 122 M C 2.264 178.517 176.300 -0.078 0.000 1.065 122 M CA 1.349 56.592 55.300 -0.095 0.000 1.114 122 M CB -0.571 31.928 32.600 -0.168 0.000 1.361 122 M HN 0.245 nan 8.290 nan 0.000 0.408 123 V N 0.619 120.494 119.914 -0.066 0.000 2.358 123 V HA -0.230 3.889 4.120 -0.001 0.000 0.246 123 V C 2.246 178.326 176.094 -0.023 0.000 1.047 123 V CA 1.510 63.785 62.300 -0.042 0.000 1.035 123 V CB -0.618 31.187 31.823 -0.029 0.000 0.658 123 V HN 0.461 nan 8.190 nan 0.000 0.452 124 L N -0.378 120.834 121.223 -0.018 0.000 2.093 124 L HA -0.158 4.181 4.340 -0.001 0.000 0.208 124 L C 2.623 179.487 176.870 -0.011 0.000 1.085 124 L CA 1.744 56.579 54.840 -0.009 0.000 0.755 124 L CB -0.960 41.097 42.059 -0.004 0.000 0.904 124 L HN 0.347 nan 8.230 nan 0.000 0.435 125 T N -0.509 114.034 114.554 -0.018 0.000 2.746 125 T HA -0.226 4.124 4.350 -0.001 0.000 0.267 125 T C 1.903 176.593 174.700 -0.016 0.000 1.039 125 T CA 1.643 63.732 62.100 -0.017 0.000 1.142 125 T CB -0.103 68.750 68.868 -0.025 0.000 0.866 125 T HN 0.114 nan 8.240 nan 0.000 0.444 126 K N 1.163 121.549 120.400 -0.023 0.000 2.057 126 K HA -0.027 4.292 4.320 -0.001 0.000 0.207 126 K C 2.073 178.670 176.600 -0.006 0.000 1.049 126 K CA 1.410 57.686 56.287 -0.019 0.000 0.931 126 K CB -0.416 32.068 32.500 -0.026 0.000 0.714 126 K HN 0.133 nan 8.250 nan 0.000 0.440 127 M N 0.980 120.578 119.600 -0.004 0.000 2.159 127 M HA -0.072 4.407 4.480 -0.001 0.000 0.263 127 M C 2.093 178.395 176.300 0.003 0.000 1.063 127 M CA 1.619 56.920 55.300 0.001 0.000 1.110 127 M CB -0.995 31.606 32.600 0.002 0.000 1.374 127 M HN 0.248 nan 8.290 nan 0.000 0.411 128 K N 0.690 121.092 120.400 0.003 0.000 2.057 128 K HA -0.169 4.151 4.320 -0.001 0.000 0.207 128 K C 1.782 178.390 176.600 0.013 0.000 1.049 128 K CA 1.498 57.790 56.287 0.007 0.000 0.931 128 K CB 0.051 32.553 32.500 0.004 0.000 0.714 128 K HN 0.385 nan 8.250 nan 0.000 0.440 129 E N 0.459 120.664 120.200 0.009 0.000 2.106 129 E HA -0.153 4.197 4.350 -0.001 0.000 0.192 129 E C 2.051 178.665 176.600 0.023 0.000 0.984 129 E CA 1.123 57.530 56.400 0.013 0.000 0.806 129 E CB -0.049 29.653 29.700 0.004 0.000 0.750 129 E HN 0.349 nan 8.360 nan 0.000 0.458 130 I N 1.094 121.677 120.570 0.020 0.000 2.179 130 I HA -0.281 3.888 4.170 -0.001 0.000 0.242 130 I C 2.534 178.684 176.117 0.055 0.000 1.088 130 I CA 1.021 62.338 61.300 0.028 0.000 1.357 130 I CB -0.281 37.724 38.000 0.009 0.000 1.051 130 I HN 0.096 nan 8.210 nan 0.000 0.409 131 A N 0.344 123.192 122.820 0.048 0.000 1.902 131 A HA -0.218 4.101 4.320 -0.001 0.000 0.217 131 A C 2.198 179.853 177.584 0.119 0.000 1.181 131 A CA 1.630 53.717 52.037 0.084 0.000 0.623 131 A CB -0.574 18.456 19.000 0.050 0.000 0.818 131 A HN 0.440 nan 8.150 nan 0.000 0.443 132 E N -0.259 119.982 120.200 0.068 0.000 2.110 132 E HA -0.112 4.238 4.350 -0.001 0.000 0.193 132 E C 2.291 178.919 176.600 0.046 0.000 0.988 132 E CA 0.896 57.325 56.400 0.047 0.000 0.804 132 E CB -0.280 29.436 29.700 0.026 0.000 0.745 132 E HN 0.624 nan 8.360 nan 0.000 0.458 133 A N 0.755 123.610 122.820 0.058 0.000 1.933 133 A HA -0.211 4.108 4.320 -0.001 0.000 0.218 133 A C 2.017 179.643 177.584 0.069 0.000 1.175 133 A CA 1.345 53.413 52.037 0.051 0.000 0.628 133 A CB -0.639 18.392 19.000 0.052 0.000 0.814 133 A HN 0.410 nan 8.150 nan 0.000 0.444 134 Y N 0.354 120.647 120.300 -0.011 0.000 2.153 134 Y HA -0.042 4.507 4.550 -0.002 0.000 0.289 134 Y C 1.845 177.737 175.900 -0.013 0.000 1.127 134 Y CA 1.802 59.895 58.100 -0.013 0.000 1.131 134 Y CB -0.276 38.174 38.460 -0.015 0.000 0.995 134 Y HN 0.173 nan 8.280 nan 0.000 0.505 135 L N -0.299 120.877 121.223 -0.078 0.000 2.313 135 L HA 0.092 4.431 4.340 -0.001 0.000 0.214 135 L C 1.839 178.630 176.870 -0.131 0.000 1.119 135 L CA 0.866 55.611 54.840 -0.159 0.000 0.809 135 L CB -0.875 41.192 42.059 0.012 0.000 0.933 135 L HN 0.528 nan 8.230 nan 0.000 0.449 136 G N 0.895 109.648 108.800 -0.079 0.000 2.198 136 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.260 136 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.260 136 G C 0.071 174.948 174.900 -0.038 0.000 1.025 136 G CA 0.446 45.510 45.100 -0.059 0.000 0.769 136 G HN 0.424 nan 8.290 nan 0.000 0.507 137 K N -0.790 119.596 120.400 -0.024 0.000 2.512 137 K HA 0.536 4.855 4.320 -0.001 0.000 0.263 137 K C -0.294 176.306 176.600 -0.001 0.000 0.966 137 K CA -0.843 55.436 56.287 -0.014 0.000 0.851 137 K CB 1.476 33.966 32.500 -0.016 0.000 1.395 137 K HN 0.023 nan 8.250 nan 0.000 0.440 138 T N 1.454 116.008 114.554 -0.001 0.000 2.870 138 T HA 0.153 4.502 4.350 -0.001 0.000 0.300 138 T C -0.282 174.422 174.700 0.007 0.000 0.989 138 T CA -0.252 61.850 62.100 0.004 0.000 1.139 138 T CB 0.400 69.269 68.868 0.002 0.000 0.920 138 T HN 0.142 nan 8.240 nan 0.000 0.537 139 V N 4.339 124.260 119.914 0.011 0.000 2.398 139 V HA 0.347 4.466 4.120 -0.001 0.000 0.286 139 V C 0.736 176.835 176.094 0.008 0.000 1.026 139 V CA -0.288 62.020 62.300 0.012 0.000 0.868 139 V CB 1.643 33.477 31.823 0.019 0.000 0.982 139 V HN 1.053 nan 8.190 nan 0.000 0.443 140 T N 2.374 116.932 114.554 0.006 0.000 3.174 140 T HA 0.146 4.495 4.350 -0.001 0.000 0.252 140 T C 0.696 175.398 174.700 0.002 0.000 0.984 140 T CA -0.117 61.986 62.100 0.004 0.000 1.113 140 T CB 0.200 69.070 68.868 0.003 0.000 1.088 140 T HN 0.543 nan 8.240 nan 0.000 0.442 141 N N 2.317 121.018 118.700 0.002 0.000 2.520 141 N HA 0.597 5.336 4.740 -0.001 0.000 0.273 141 N C -0.616 174.893 175.510 -0.001 0.000 1.155 141 N CA 0.077 53.126 53.050 -0.001 0.000 0.967 141 N CB 1.170 39.656 38.487 -0.002 0.000 1.092 141 N HN 0.493 nan 8.380 nan 0.000 0.457 142 A N 1.093 123.910 122.820 -0.005 0.000 2.606 142 A HA 0.575 4.895 4.320 -0.001 0.000 0.293 142 A C -1.208 176.369 177.584 -0.013 0.000 1.082 142 A CA -0.632 51.400 52.037 -0.007 0.000 0.685 142 A CB 1.255 20.253 19.000 -0.005 0.000 1.284 142 A HN 0.325 nan 8.150 nan 0.000 0.408 143 V N 1.321 121.224 119.914 -0.018 0.000 2.417 143 V HA 0.555 4.674 4.120 -0.001 0.000 0.291 143 V C -0.550 175.529 176.094 -0.026 0.000 1.024 143 V CA -0.407 61.877 62.300 -0.026 0.000 0.861 143 V CB 1.533 33.334 31.823 -0.035 0.000 0.985 143 V HN 0.721 nan 8.190 nan 0.000 0.436 144 V N 4.237 124.134 119.914 -0.027 0.000 2.495 144 V HA 0.562 4.681 4.120 -0.001 0.000 0.298 144 V C 0.355 176.420 176.094 -0.048 0.000 1.031 144 V CA -0.553 61.730 62.300 -0.029 0.000 0.871 144 V CB 2.246 34.060 31.823 -0.015 0.000 0.988 144 V HN 0.984 nan 8.190 nan 0.000 0.432 145 T N 1.787 116.303 114.554 -0.065 0.000 2.934 145 T HA 0.836 5.186 4.350 -0.001 0.000 0.283 145 T C -0.357 174.248 174.700 -0.159 0.000 1.005 145 T CA -0.597 61.441 62.100 -0.104 0.000 1.041 145 T CB 1.777 70.583 68.868 -0.103 0.000 1.042 145 T HN 1.025 nan 8.240 nan 0.000 0.505 146 V N -2.353 117.418 119.914 -0.238 0.000 3.114 146 V HA 0.745 4.865 4.120 -0.001 0.000 0.308 146 V C -3.299 172.444 176.094 -0.585 0.000 1.168 146 V CA -3.227 58.794 62.300 -0.465 0.000 1.015 146 V CB 1.513 33.125 31.823 -0.351 0.000 1.050 146 V HN 0.684 nan 8.190 nan 0.000 0.433 147 P HA 0.285 nan 4.420 nan 0.000 0.269 147 P C 0.790 177.696 177.300 -0.656 0.000 1.209 147 P CA 0.626 63.214 63.100 -0.854 0.000 0.776 147 P CB 1.034 31.911 31.700 -1.372 0.000 0.876 148 A N 3.116 125.714 122.820 -0.370 0.000 2.024 148 A HA -0.222 4.097 4.320 -0.001 0.000 0.220 148 A C 1.544 179.095 177.584 -0.056 0.000 1.164 148 A CA 1.790 53.735 52.037 -0.154 0.000 0.643 148 A CB -1.679 17.293 19.000 -0.046 0.000 0.806 148 A HN 0.761 nan 8.150 nan 0.000 0.451 149 Y N -3.843 116.492 120.300 0.060 0.000 2.529 149 Y HA 0.469 5.019 4.550 -0.000 0.000 0.290 149 Y C 0.218 176.264 175.900 0.243 0.000 1.177 149 Y CA -1.727 56.445 58.100 0.120 0.000 1.305 149 Y CB -0.727 37.791 38.460 0.096 0.000 1.047 149 Y HN 0.063 nan 8.280 nan 0.000 0.522 150 F N 4.136 123.951 119.950 -0.226 0.000 2.572 150 F HA 0.090 4.615 4.527 -0.002 0.000 0.370 150 F C 0.747 176.543 175.800 -0.006 0.000 1.103 150 F CA -1.103 56.842 58.000 -0.092 0.000 1.286 150 F CB 0.012 38.915 39.000 -0.161 0.000 1.105 150 F HN 0.311 nan 8.300 nan 0.000 0.583 151 N N 1.267 120.010 118.700 0.072 0.000 2.418 151 N HA 0.101 4.841 4.740 -0.001 0.000 0.283 151 N C 0.492 176.014 175.510 0.020 0.000 1.267 151 N CA -0.405 52.670 53.050 0.040 0.000 0.975 151 N CB 0.208 38.701 38.487 0.010 0.000 1.167 151 N HN 0.351 nan 8.380 nan 0.000 0.581 152 D N -0.818 119.590 120.400 0.014 0.000 2.123 152 D HA -0.174 4.465 4.640 -0.001 0.000 0.196 152 D C 1.589 177.885 176.300 -0.007 0.000 0.992 152 D CA 1.370 55.376 54.000 0.010 0.000 0.833 152 D CB -0.491 40.313 40.800 0.007 0.000 0.954 152 D HN 0.563 nan 8.370 nan 0.000 0.455 153 S N -0.146 115.537 115.700 -0.028 0.000 2.368 153 S HA -0.168 4.302 4.470 -0.001 0.000 0.224 153 S C 1.849 176.407 174.600 -0.071 0.000 1.029 153 S CA 1.153 59.327 58.200 -0.044 0.000 0.988 153 S CB -0.044 63.128 63.200 -0.047 0.000 0.838 153 S HN 0.235 nan 8.310 nan 0.000 0.462 154 Q N 0.053 119.769 119.800 -0.140 0.000 2.119 154 Q HA -0.012 4.327 4.340 -0.001 0.000 0.201 154 Q C 2.493 178.487 176.000 -0.011 0.000 0.972 154 Q CA 1.179 56.826 55.803 -0.259 0.000 0.847 154 Q CB -0.107 28.133 28.738 -0.830 0.000 0.903 154 Q HN 0.497 nan 8.270 nan 0.000 0.433 155 R N 0.126 120.664 120.500 0.063 0.000 2.075 155 R HA -0.156 4.183 4.340 -0.001 0.000 0.232 155 R C 2.300 178.632 176.300 0.054 0.000 1.126 155 R CA 1.320 57.486 56.100 0.111 0.000 0.963 155 R CB -0.126 30.223 30.300 0.083 0.000 0.858 155 R HN 0.142 nan 8.270 nan 0.000 0.435 156 Q N 0.956 120.769 119.800 0.021 0.000 2.050 156 Q HA -0.107 4.232 4.340 -0.001 0.000 0.202 156 Q C 1.948 177.950 176.000 0.004 0.000 0.980 156 Q CA 2.169 57.975 55.803 0.005 0.000 0.840 156 Q CB -0.305 28.427 28.738 -0.010 0.000 0.898 156 Q HN 0.324 nan 8.270 nan 0.000 0.424 157 A N -0.822 121.997 122.820 -0.001 0.000 1.972 157 A HA -0.167 4.152 4.320 -0.001 0.000 0.219 157 A C 2.266 179.867 177.584 0.030 0.000 1.169 157 A CA 1.932 53.970 52.037 0.001 0.000 0.635 157 A CB -0.928 18.067 19.000 -0.009 0.000 0.810 157 A HN 0.508 nan 8.150 nan 0.000 0.446 158 T N -0.575 114.014 114.554 0.059 0.000 2.812 158 T HA -0.096 4.254 4.350 -0.001 0.000 0.264 158 T C 1.991 176.715 174.700 0.041 0.000 1.042 158 T CA 1.491 63.637 62.100 0.076 0.000 1.140 158 T CB -0.134 68.812 68.868 0.130 0.000 0.870 158 T HN 0.604 nan 8.240 nan 0.000 0.445 159 K N 0.872 121.291 120.400 0.031 0.000 2.057 159 K HA -0.177 4.143 4.320 -0.001 0.000 0.207 159 K C 1.691 178.297 176.600 0.010 0.000 1.049 159 K CA 1.679 57.975 56.287 0.016 0.000 0.931 159 K CB -0.143 32.363 32.500 0.010 0.000 0.714 159 K HN 0.158 nan 8.250 nan 0.000 0.440 160 D N 0.597 121.001 120.400 0.007 0.000 2.123 160 D HA -0.160 4.480 4.640 -0.001 0.000 0.196 160 D C 1.788 178.093 176.300 0.009 0.000 0.992 160 D CA 1.384 55.385 54.000 0.001 0.000 0.833 160 D CB -0.277 40.516 40.800 -0.013 0.000 0.954 160 D HN 0.373 nan 8.370 nan 0.000 0.455 161 A N 0.769 123.599 122.820 0.017 0.000 1.908 161 A HA -0.066 4.253 4.320 -0.001 0.000 0.218 161 A C 2.391 179.982 177.584 0.013 0.000 1.181 161 A CA 2.207 54.255 52.037 0.020 0.000 0.627 161 A CB -1.104 17.911 19.000 0.025 0.000 0.818 161 A HN 0.317 nan 8.150 nan 0.000 0.445 162 G N -1.161 107.646 108.800 0.011 0.000 2.421 162 G HA2 -0.143 3.816 3.960 -0.001 0.000 0.216 162 G HA3 -0.143 3.816 3.960 -0.001 0.000 0.216 162 G C 1.586 176.489 174.900 0.005 0.000 1.171 162 G CA 1.628 46.732 45.100 0.006 0.000 0.775 162 G HN 0.426 nan 8.290 nan 0.000 0.543 163 T N 1.505 116.063 114.554 0.005 0.000 2.684 163 T HA -0.097 4.252 4.350 -0.001 0.000 0.267 163 T C 2.370 177.074 174.700 0.008 0.000 1.036 163 T CA 1.131 63.233 62.100 0.004 0.000 1.148 163 T CB -0.195 68.675 68.868 0.002 0.000 0.863 163 T HN 0.247 nan 8.240 nan 0.000 0.436 164 I N 1.285 121.862 120.570 0.011 0.000 2.361 164 I HA -0.151 4.019 4.170 -0.001 0.000 0.251 164 I C 2.688 178.814 176.117 0.014 0.000 1.133 164 I CA 0.985 62.296 61.300 0.017 0.000 1.413 164 I CB -0.367 37.649 38.000 0.028 0.000 1.073 164 I HN 0.187 nan 8.210 nan 0.000 0.424 165 A N 0.261 123.086 122.820 0.009 0.000 2.235 165 A HA 0.220 4.540 4.320 -0.001 0.000 0.208 165 A C 1.837 179.424 177.584 0.004 0.000 1.172 165 A CA 0.915 52.954 52.037 0.003 0.000 0.786 165 A CB -0.644 18.355 19.000 -0.001 0.000 0.804 165 A HN 0.598 nan 8.150 nan 0.000 0.479 166 G N -1.693 107.111 108.800 0.006 0.000 2.131 166 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.223 166 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.223 166 G C -0.053 174.850 174.900 0.004 0.000 0.990 166 G CA 0.193 45.296 45.100 0.005 0.000 0.671 166 G HN 0.425 nan 8.290 nan 0.000 0.521 167 L N 0.237 121.462 121.223 0.003 0.000 2.325 167 L HA 0.528 4.868 4.340 -0.001 0.000 0.279 167 L C 0.379 177.250 176.870 0.001 0.000 1.054 167 L CA -1.136 53.705 54.840 0.002 0.000 0.804 167 L CB 1.529 43.588 42.059 0.001 0.000 1.200 167 L HN 0.153 nan 8.230 nan 0.000 0.436 168 N N 1.763 120.463 118.700 0.000 0.000 2.558 168 N HA 0.187 4.926 4.740 -0.001 0.000 0.233 168 N C -0.936 174.573 175.510 -0.003 0.000 1.038 168 N CA -0.422 52.627 53.050 -0.001 0.000 0.934 168 N CB 0.969 39.456 38.487 -0.001 0.000 1.175 168 N HN 0.281 nan 8.380 nan 0.000 0.512 169 V N 5.997 125.909 119.914 -0.003 0.000 2.390 169 V HA -0.001 4.119 4.120 -0.001 0.000 0.260 169 V C 1.827 177.917 176.094 -0.007 0.000 1.043 169 V CA -0.020 62.277 62.300 -0.005 0.000 1.047 169 V CB -0.198 31.623 31.823 -0.003 0.000 1.066 169 V HN 0.732 nan 8.190 nan 0.000 0.481 170 L N 3.678 124.895 121.223 -0.010 0.000 2.046 170 L HA -0.007 4.333 4.340 -0.001 0.000 0.208 170 L C 1.336 178.198 176.870 -0.014 0.000 1.077 170 L CA 1.494 56.327 54.840 -0.012 0.000 0.747 170 L CB -0.142 41.908 42.059 -0.015 0.000 0.896 170 L HN 0.639 nan 8.230 nan 0.000 0.432 171 R N -0.885 119.604 120.500 -0.017 0.000 2.687 171 R HA 0.328 4.667 4.340 -0.001 0.000 0.265 171 R C -1.840 174.445 176.300 -0.024 0.000 1.048 171 R CA -0.694 55.394 56.100 -0.020 0.000 0.884 171 R CB 1.514 31.799 30.300 -0.025 0.000 1.258 171 R HN -0.201 nan 8.270 nan 0.000 0.469 172 I N 5.861 126.417 120.570 -0.023 0.000 2.339 172 I HA 0.387 4.556 4.170 -0.001 0.000 0.290 172 I C 0.398 176.487 176.117 -0.047 0.000 0.994 172 I CA -0.525 60.758 61.300 -0.028 0.000 1.191 172 I CB 1.048 39.044 38.000 -0.007 0.000 1.343 172 I HN 0.550 nan 8.210 nan 0.000 0.458 173 I N 3.779 124.306 120.570 -0.072 0.000 2.957 173 I HA 0.593 4.763 4.170 -0.001 0.000 0.310 173 I C -0.231 175.807 176.117 -0.131 0.000 1.063 173 I CA -0.993 60.246 61.300 -0.102 0.000 1.033 173 I CB 1.966 39.893 38.000 -0.122 0.000 1.230 173 I HN 0.257 nan 8.210 nan 0.000 0.447 174 N N 2.849 121.457 118.700 -0.154 0.000 2.513 174 N HA 0.090 4.830 4.740 -0.001 0.000 0.268 174 N C 0.526 175.930 175.510 -0.177 0.000 1.180 174 N CA -0.016 52.931 53.050 -0.172 0.000 0.948 174 N CB 1.283 39.679 38.487 -0.153 0.000 1.083 174 N HN 0.700 nan 8.380 nan 0.000 0.455 175 E N 2.298 122.391 120.200 -0.180 0.000 2.058 175 E HA -0.168 4.182 4.350 -0.001 0.000 0.194 175 E C -0.785 175.755 176.600 -0.100 0.000 0.997 175 E CA 1.209 57.527 56.400 -0.138 0.000 0.801 175 E CB -0.538 29.071 29.700 -0.151 0.000 0.746 175 E HN 0.589 nan 8.360 nan 0.000 0.450 176 P HA -0.125 nan 4.420 nan 0.000 0.217 176 P C 1.196 178.453 177.300 -0.071 0.000 1.150 176 P CA 1.419 64.490 63.100 -0.047 0.000 0.832 176 P CB -0.011 31.673 31.700 -0.027 0.000 0.787 177 T N 0.288 114.730 114.554 -0.186 0.000 2.777 177 T HA -0.047 4.303 4.350 -0.001 0.000 0.266 177 T C 2.111 176.607 174.700 -0.339 0.000 1.040 177 T CA 1.634 63.467 62.100 -0.445 0.000 1.141 177 T CB -0.802 67.667 68.868 -0.664 0.000 0.868 177 T HN 0.079 nan 8.240 nan 0.000 0.444 178 A N 1.543 124.240 122.820 -0.205 0.000 1.902 178 A HA 0.112 4.432 4.320 -0.001 0.000 0.217 178 A C 2.645 180.215 177.584 -0.024 0.000 1.181 178 A CA 1.880 53.852 52.037 -0.109 0.000 0.623 178 A CB -1.117 17.837 19.000 -0.078 0.000 0.818 178 A HN 0.506 nan 8.150 nan 0.000 0.443 179 A N -0.174 122.647 122.820 0.001 0.000 1.902 179 A HA 0.148 4.467 4.320 -0.001 0.000 0.217 179 A C 2.505 180.181 177.584 0.153 0.000 1.181 179 A CA 2.132 54.215 52.037 0.077 0.000 0.623 179 A CB -1.004 18.047 19.000 0.086 0.000 0.818 179 A HN 1.074 nan 8.150 nan 0.000 0.443 180 A N -0.142 122.758 122.820 0.133 0.000 1.902 180 A HA -0.066 4.253 4.320 -0.001 0.000 0.217 180 A C 2.100 179.827 177.584 0.239 0.000 1.181 180 A CA 1.486 53.659 52.037 0.226 0.000 0.623 180 A CB -0.591 18.620 19.000 0.351 0.000 0.818 180 A HN 0.498 nan 8.150 nan 0.000 0.443 181 I N -0.219 120.446 120.570 0.159 0.000 2.286 181 I HA -0.271 3.899 4.170 -0.001 0.000 0.248 181 I C 2.914 179.096 176.117 0.110 0.000 1.115 181 I CA 0.899 62.285 61.300 0.143 0.000 1.392 181 I CB -0.283 37.748 38.000 0.051 0.000 1.065 181 I HN 0.362 nan 8.210 nan 0.000 0.418 182 A N 0.092 122.951 122.820 0.065 0.000 1.940 182 A HA -0.227 4.093 4.320 -0.001 0.000 0.219 182 A C 1.826 179.242 177.584 -0.281 0.000 1.176 182 A CA 1.577 53.558 52.037 -0.093 0.000 0.631 182 A CB -0.842 17.967 19.000 -0.319 0.000 0.814 182 A HN 0.490 nan 8.150 nan 0.000 0.446 183 Y N -0.558 119.703 120.300 -0.064 0.000 2.470 183 Y HA 0.347 4.896 4.550 -0.001 0.000 0.284 183 Y C 1.756 177.660 175.900 0.007 0.000 1.188 183 Y CA 0.169 58.238 58.100 -0.052 0.000 1.269 183 Y CB -0.158 38.274 38.460 -0.047 0.000 1.094 183 Y HN 0.442 nan 8.280 nan 0.000 0.518 184 G N 0.425 109.309 108.800 0.141 0.000 2.168 184 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.257 184 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.257 184 G C 0.857 175.822 174.900 0.107 0.000 0.997 184 G CA 0.585 45.754 45.100 0.115 0.000 0.708 184 G HN 0.491 nan 8.290 nan 0.000 0.520 185 L N 0.647 121.954 121.223 0.140 0.000 2.622 185 L HA 0.096 4.435 4.340 -0.001 0.000 0.233 185 L C 2.216 179.098 176.870 0.020 0.000 1.156 185 L CA 1.103 55.993 54.840 0.083 0.000 0.866 185 L CB -0.172 41.951 42.059 0.106 0.000 0.980 185 L HN 0.476 nan 8.230 nan 0.000 0.448 186 D N -0.649 119.802 120.400 0.084 0.000 2.350 186 D HA -0.050 4.589 4.640 -0.001 0.000 0.213 186 D C 0.551 176.830 176.300 -0.036 0.000 1.031 186 D CA -0.046 53.956 54.000 0.005 0.000 0.861 186 D CB 0.113 41.077 40.800 0.272 0.000 0.926 186 D HN 0.179 nan 8.370 nan 0.000 0.520 187 K N 0.824 121.219 120.400 -0.008 0.000 2.355 187 K HA 0.333 4.653 4.320 -0.001 0.000 0.270 187 K C 0.592 177.163 176.600 -0.047 0.000 1.003 187 K CA -0.009 56.269 56.287 -0.015 0.000 0.957 187 K CB 0.489 32.992 32.500 0.005 0.000 0.939 187 K HN 0.090 nan 8.250 nan 0.000 0.482 188 K N 1.400 121.775 120.400 -0.042 0.000 2.339 188 K HA 0.198 4.517 4.320 -0.001 0.000 0.286 188 K C 0.574 177.147 176.600 -0.044 0.000 1.050 188 K CA -0.222 56.034 56.287 -0.053 0.000 0.956 188 K CB 0.288 32.763 32.500 -0.041 0.000 0.990 188 K HN 0.604 nan 8.250 nan 0.000 0.475 189 V N -1.105 118.775 119.914 -0.057 0.000 3.432 189 V HA 0.618 4.738 4.120 -0.001 0.000 0.298 189 V C 1.074 177.141 176.094 -0.046 0.000 1.464 189 V CA 0.874 63.146 62.300 -0.046 0.000 1.046 189 V CB -0.538 31.253 31.823 -0.053 0.000 0.887 189 V HN 1.680 nan 8.190 nan 0.000 0.441 190 G N 0.878 109.647 108.800 -0.051 0.000 2.134 190 G HA2 0.146 4.105 3.960 -0.001 0.000 0.225 190 G HA3 0.146 4.105 3.960 -0.001 0.000 0.225 190 G C 0.526 175.393 174.900 -0.055 0.000 1.944 190 G CA 0.039 45.113 45.100 -0.044 0.000 1.512 190 G HN 1.538 nan 8.290 nan 0.000 0.493 191 A N 1.232 124.016 122.820 -0.060 0.000 2.259 191 A HA 0.658 4.978 4.320 -0.001 0.000 0.278 191 A C 0.666 178.184 177.584 -0.110 0.000 1.107 191 A CA 0.889 52.885 52.037 -0.068 0.000 0.828 191 A CB 0.020 18.990 19.000 -0.049 0.000 1.111 191 A HN 1.371 nan 8.150 nan 0.000 0.498 192 E N 0.338 120.475 120.200 -0.105 0.000 2.392 192 E HA 0.434 4.784 4.350 -0.001 0.000 0.259 192 E C -0.748 175.708 176.600 -0.240 0.000 1.108 192 E CA -0.371 55.946 56.400 -0.138 0.000 0.916 192 E CB 0.529 30.179 29.700 -0.084 0.000 0.989 192 E HN 0.404 nan 8.360 nan 0.000 0.432 193 R N 1.893 122.224 120.500 -0.282 0.000 2.628 193 R HA 0.373 4.713 4.340 -0.001 0.000 0.288 193 R C -1.042 175.160 176.300 -0.163 0.000 0.980 193 R CA -1.020 54.791 56.100 -0.483 0.000 0.891 193 R CB 1.513 31.545 30.300 -0.447 0.000 1.188 193 R HN 0.612 nan 8.270 nan 0.000 0.450 194 N N 1.436 120.196 118.700 0.099 0.000 2.425 194 N HA 0.350 5.090 4.740 -0.001 0.000 0.268 194 N C -0.672 174.942 175.510 0.173 0.000 0.991 194 N CA -0.355 52.803 53.050 0.181 0.000 0.931 194 N CB 2.323 40.948 38.487 0.231 0.000 1.130 194 N HN 0.155 nan 8.380 nan 0.000 0.493 195 V N 2.522 122.493 119.914 0.094 0.000 2.604 195 V HA 0.440 4.559 4.120 -0.001 0.000 0.305 195 V C -0.100 176.033 176.094 0.065 0.000 1.043 195 V CA -0.922 61.416 62.300 0.064 0.000 0.888 195 V CB 2.398 34.257 31.823 0.060 0.000 0.995 195 V HN 0.489 nan 8.190 nan 0.000 0.429 196 L N 5.481 126.720 121.223 0.027 0.000 2.313 196 L HA 0.619 4.958 4.340 -0.001 0.000 0.283 196 L C -0.966 175.940 176.870 0.062 0.000 1.013 196 L CA -0.387 54.489 54.840 0.060 0.000 0.816 196 L CB 1.015 43.119 42.059 0.075 0.000 1.236 196 L HN 0.453 nan 8.230 nan 0.000 0.419 197 I N 5.461 126.086 120.570 0.091 0.000 2.321 197 I HA 0.205 4.374 4.170 -0.001 0.000 0.291 197 I C -0.664 175.549 176.117 0.160 0.000 0.998 197 I CA -0.168 61.193 61.300 0.102 0.000 1.227 197 I CB 1.026 39.065 38.000 0.065 0.000 1.368 197 I HN 0.535 nan 8.210 nan 0.000 0.466 198 F N 6.428 126.414 119.950 0.061 0.000 2.325 198 F HA 0.362 4.888 4.527 -0.001 0.000 0.369 198 F C -0.144 175.758 175.800 0.171 0.000 1.095 198 F CA -0.500 57.585 58.000 0.142 0.000 1.082 198 F CB 0.512 39.609 39.000 0.163 0.000 1.289 198 F HN 0.364 nan 8.300 nan 0.000 0.462 199 D N 6.583 126.991 120.400 0.012 0.000 2.441 199 D HA 0.221 4.860 4.640 -0.001 0.000 0.231 199 D C -1.566 174.820 176.300 0.144 0.000 1.073 199 D CA -0.316 53.736 54.000 0.086 0.000 0.850 199 D CB 1.297 42.119 40.800 0.037 0.000 1.062 199 D HN 0.488 nan 8.370 nan 0.000 0.524 200 L N 4.717 126.055 121.223 0.193 0.000 2.301 200 L HA 0.620 4.960 4.340 -0.001 0.000 0.278 200 L C 0.530 177.502 176.870 0.169 0.000 1.022 200 L CA -0.256 54.702 54.840 0.197 0.000 0.854 200 L CB 1.126 43.272 42.059 0.144 0.000 1.226 200 L HN 0.399 nan 8.230 nan 0.000 0.429 201 G N 2.329 111.216 108.800 0.146 0.000 2.829 201 G HA2 0.387 4.347 3.960 -0.001 0.000 0.173 201 G HA3 0.387 4.347 3.960 -0.001 0.000 0.173 201 G C 0.711 175.684 174.900 0.121 0.000 1.476 201 G CA 0.084 45.264 45.100 0.133 0.000 1.072 201 G HN 0.660 nan 8.290 nan 0.000 0.577 202 G N -1.268 107.618 108.800 0.142 0.000 2.459 202 G HA2 0.329 4.289 3.960 -0.001 0.000 0.213 202 G HA3 0.329 4.289 3.960 -0.001 0.000 0.213 202 G C 1.155 176.097 174.900 0.071 0.000 1.155 202 G CA 1.384 46.566 45.100 0.137 0.000 0.811 202 G HN 1.097 nan 8.290 nan 0.000 0.534 203 G N -0.757 108.093 108.800 0.083 0.000 3.215 203 G HA2 0.387 4.346 3.960 -0.001 0.000 0.236 203 G HA3 0.387 4.346 3.960 -0.001 0.000 0.236 203 G C 0.327 175.255 174.900 0.047 0.000 1.029 203 G CA 0.891 46.030 45.100 0.065 0.000 0.909 203 G HN 0.682 nan 8.290 nan 0.000 0.543 204 T N -2.121 112.476 114.554 0.072 0.000 2.906 204 T HA 0.699 5.048 4.350 -0.001 0.000 0.295 204 T C -1.694 173.106 174.700 0.167 0.000 1.075 204 T CA -0.968 61.185 62.100 0.088 0.000 1.005 204 T CB 2.750 71.670 68.868 0.088 0.000 1.136 204 T HN 0.148 nan 8.240 nan 0.000 0.498 205 F N 1.596 121.523 119.950 -0.038 0.000 2.507 205 F HA 0.601 5.128 4.527 -0.001 0.000 0.328 205 F C -1.583 174.166 175.800 -0.085 0.000 1.136 205 F CA -1.609 56.337 58.000 -0.088 0.000 0.930 205 F CB 1.401 40.343 39.000 -0.097 0.000 1.166 205 F HN 0.636 nan 8.300 nan 0.000 0.436 206 D N 5.780 125.957 120.400 -0.372 0.000 2.629 206 D HA 0.448 5.087 4.640 -0.001 0.000 0.250 206 D C -1.117 174.867 176.300 -0.528 0.000 1.126 206 D CA -0.178 53.585 54.000 -0.396 0.000 0.852 206 D CB 2.999 43.748 40.800 -0.086 0.000 1.335 206 D HN 0.239 nan 8.370 nan 0.000 0.518 207 V N 1.684 121.285 119.914 -0.521 0.000 2.495 207 V HA 0.500 4.619 4.120 -0.001 0.000 0.298 207 V C -0.152 175.871 176.094 -0.119 0.000 1.031 207 V CA -0.377 61.734 62.300 -0.315 0.000 0.871 207 V CB 1.833 33.467 31.823 -0.316 0.000 0.988 207 V HN 0.507 nan 8.190 nan 0.000 0.432 208 S N 5.302 120.987 115.700 -0.026 0.000 2.547 208 S HA 0.692 5.161 4.470 -0.001 0.000 0.281 208 S C -0.728 173.907 174.600 0.059 0.000 1.118 208 S CA -0.493 57.718 58.200 0.018 0.000 0.947 208 S CB 1.800 65.010 63.200 0.018 0.000 1.053 208 S HN 0.530 nan 8.310 nan 0.000 0.482 209 I N 3.405 124.017 120.570 0.070 0.000 2.355 209 I HA 0.403 4.572 4.170 -0.001 0.000 0.288 209 I C -0.992 175.181 176.117 0.094 0.000 0.999 209 I CA -0.550 60.804 61.300 0.091 0.000 1.163 209 I CB 1.053 39.112 38.000 0.099 0.000 1.316 209 I HN 0.348 nan 8.210 nan 0.000 0.454 210 L N 5.584 126.873 121.223 0.109 0.000 2.334 210 L HA 0.610 4.949 4.340 -0.001 0.000 0.273 210 L C -0.235 176.688 176.870 0.089 0.000 1.013 210 L CA -0.594 54.327 54.840 0.134 0.000 0.816 210 L CB 1.970 44.169 42.059 0.233 0.000 1.278 210 L HN 0.438 nan 8.230 nan 0.000 0.431 211 T N 3.306 117.896 114.554 0.059 0.000 2.791 211 T HA 0.635 4.985 4.350 -0.001 0.000 0.288 211 T C -0.286 174.359 174.700 -0.091 0.000 0.999 211 T CA -0.245 61.852 62.100 -0.005 0.000 0.952 211 T CB 0.907 69.782 68.868 0.012 0.000 0.938 211 T HN 0.268 nan 8.240 nan 0.000 0.444 212 I N 2.716 123.166 120.570 -0.199 0.000 2.404 212 I HA 0.601 4.770 4.170 -0.001 0.000 0.293 212 I C 0.059 176.016 176.117 -0.266 0.000 0.992 212 I CA -0.680 60.390 61.300 -0.383 0.000 1.149 212 I CB 1.882 39.503 38.000 -0.631 0.000 1.315 212 I HN 0.536 nan 8.210 nan 0.000 0.446 213 E N 4.444 124.504 120.200 -0.234 0.000 2.347 213 E HA 0.214 4.564 4.350 -0.001 0.000 0.285 213 E C -1.265 175.258 176.600 -0.129 0.000 0.925 213 E CA -0.494 55.814 56.400 -0.155 0.000 0.779 213 E CB 1.389 31.028 29.700 -0.103 0.000 1.233 213 E HN 0.706 nan 8.360 nan 0.000 0.414 214 D N 2.894 123.230 120.400 -0.105 0.000 2.837 214 D HA -0.212 4.427 4.640 -0.001 0.000 0.230 214 D C 0.708 176.964 176.300 -0.073 0.000 1.152 214 D CA 1.948 55.904 54.000 -0.072 0.000 0.736 214 D CB -0.909 39.862 40.800 -0.048 0.000 1.084 214 D HN 0.917 nan 8.370 nan 0.000 0.429 215 G N -1.127 107.601 108.800 -0.121 0.000 2.189 215 G HA2 -0.334 3.626 3.960 -0.001 0.000 0.267 215 G HA3 -0.334 3.626 3.960 -0.001 0.000 0.267 215 G C 0.394 175.247 174.900 -0.078 0.000 0.975 215 G CA 0.314 45.354 45.100 -0.100 0.000 0.644 215 G HN 0.566 nan 8.290 nan 0.000 0.537 216 I N 0.536 121.036 120.570 -0.118 0.000 2.336 216 I HA 0.526 4.696 4.170 -0.001 0.000 0.292 216 I C 0.020 176.072 176.117 -0.109 0.000 0.991 216 I CA -0.907 60.379 61.300 -0.023 0.000 1.227 216 I CB 0.854 38.849 38.000 -0.007 0.000 1.366 216 I HN -0.073 nan 8.210 nan 0.000 0.466 217 F N 4.475 124.423 119.950 -0.003 0.000 2.399 217 F HA 0.415 4.942 4.527 -0.001 0.000 0.334 217 F C 0.464 176.267 175.800 0.004 0.000 1.097 217 F CA -0.449 57.550 58.000 -0.000 0.000 1.076 217 F CB 1.195 40.195 39.000 -0.000 0.000 1.162 217 F HN 0.412 nan 8.300 nan 0.000 0.495 218 E N 2.229 122.534 120.200 0.176 0.000 2.246 218 E HA 0.421 4.771 4.350 -0.001 0.000 0.266 218 E C -1.752 174.919 176.600 0.117 0.000 0.880 218 E CA -0.643 55.825 56.400 0.113 0.000 0.762 218 E CB 1.957 31.694 29.700 0.061 0.000 1.180 218 E HN 0.408 nan 8.360 nan 0.000 0.416 219 V N 6.578 126.551 119.914 0.099 0.000 2.356 219 V HA 0.083 4.202 4.120 -0.001 0.000 0.258 219 V C 1.287 177.423 176.094 0.070 0.000 1.065 219 V CA 0.042 62.393 62.300 0.085 0.000 0.935 219 V CB 0.697 32.560 31.823 0.066 0.000 1.061 219 V HN 0.724 nan 8.190 nan 0.000 0.484 220 K N 2.572 123.014 120.400 0.070 0.000 2.062 220 K HA 0.006 4.325 4.320 -0.001 0.000 0.205 220 K C 0.779 177.412 176.600 0.056 0.000 1.051 220 K CA 1.353 57.676 56.287 0.061 0.000 0.941 220 K CB 0.195 32.733 32.500 0.065 0.000 0.719 220 K HN 0.792 nan 8.250 nan 0.000 0.440 221 S N -0.499 115.235 115.700 0.057 0.000 2.565 221 S HA 0.336 4.806 4.470 -0.001 0.000 0.269 221 S C -0.757 173.868 174.600 0.041 0.000 1.153 221 S CA -1.018 57.211 58.200 0.047 0.000 0.835 221 S CB 2.099 65.326 63.200 0.045 0.000 1.122 221 S HN 0.148 nan 8.310 nan 0.000 0.462 222 T N -1.412 113.159 114.554 0.029 0.000 2.909 222 T HA 0.937 5.287 4.350 -0.001 0.000 0.299 222 T C -0.357 174.325 174.700 -0.031 0.000 1.073 222 T CA -0.346 61.761 62.100 0.012 0.000 0.999 222 T CB 1.219 70.128 68.868 0.067 0.000 1.098 222 T HN 1.964 nan 8.240 nan 0.000 0.477 223 A N 0.637 123.399 122.820 -0.096 0.000 2.568 223 A HA 1.092 5.412 4.320 -0.001 0.000 0.291 223 A C 0.165 177.582 177.584 -0.278 0.000 1.159 223 A CA -0.250 51.702 52.037 -0.142 0.000 0.679 223 A CB 1.099 20.033 19.000 -0.109 0.000 1.285 223 A HN 2.377 nan 8.150 nan 0.000 0.428 224 G N -0.793 107.840 108.800 -0.278 0.000 2.302 224 G HA2 0.451 4.410 3.960 -0.001 0.000 0.264 224 G HA3 0.451 4.410 3.960 -0.001 0.000 0.264 224 G C -2.237 172.600 174.900 -0.106 0.000 1.335 224 G CA 0.225 45.085 45.100 -0.401 0.000 0.982 224 G HN 1.225 nan 8.290 nan 0.000 0.473 225 D N -0.376 120.020 120.400 -0.008 0.000 2.764 225 D HA 0.484 5.123 4.640 -0.001 0.000 0.227 225 D C 1.438 177.761 176.300 0.039 0.000 1.347 225 D CA 0.447 54.488 54.000 0.070 0.000 0.953 225 D CB 1.360 42.270 40.800 0.182 0.000 1.476 225 D HN 0.707 nan 8.370 nan 0.000 0.585 226 T N -0.113 114.415 114.554 -0.043 0.000 3.113 226 T HA -0.041 4.308 4.350 -0.001 0.000 0.263 226 T C 0.746 175.248 174.700 -0.330 0.000 1.143 226 T CA 0.850 62.856 62.100 -0.156 0.000 1.090 226 T CB -0.144 68.591 68.868 -0.222 0.000 0.922 226 T HN 0.426 nan 8.240 nan 0.000 0.521 227 H N -0.140 118.952 119.070 0.038 0.000 2.587 227 H HA 0.527 5.083 4.556 -0.001 0.000 0.245 227 H C -0.986 174.346 175.328 0.006 0.000 1.238 227 H CA -0.625 55.433 56.048 0.018 0.000 0.963 227 H CB 0.537 30.287 29.762 -0.020 0.000 1.904 227 H HN 0.243 nan 8.280 nan 0.000 0.584 228 L N 0.413 121.687 121.223 0.084 0.000 2.470 228 L HA 0.697 5.037 4.340 -0.001 0.000 0.268 228 L C -0.450 176.404 176.870 -0.027 0.000 0.964 228 L CA -0.149 54.708 54.840 0.028 0.000 0.839 228 L CB 1.874 43.983 42.059 0.084 0.000 1.276 228 L HN 0.314 nan 8.230 nan 0.000 0.403 229 G N 1.878 110.556 108.800 -0.203 0.000 2.489 229 G HA2 0.403 4.362 3.960 -0.001 0.000 0.305 229 G HA3 0.403 4.362 3.960 -0.001 0.000 0.305 229 G C 0.280 174.802 174.900 -0.631 0.000 1.311 229 G CA -0.093 44.860 45.100 -0.245 0.000 0.813 229 G HN 0.866 nan 8.290 nan 0.000 0.480 230 G N -0.454 108.136 108.800 -0.350 0.000 2.475 230 G HA2 -0.128 3.832 3.960 -0.001 0.000 0.220 230 G HA3 -0.128 3.832 3.960 -0.001 0.000 0.220 230 G C 1.237 176.017 174.900 -0.199 0.000 1.125 230 G CA 1.711 46.656 45.100 -0.259 0.000 0.755 230 G HN 0.671 nan 8.290 nan 0.000 0.565 231 E N 0.559 120.685 120.200 -0.122 0.000 2.118 231 E HA -0.130 4.220 4.350 -0.001 0.000 0.195 231 E C 1.975 178.536 176.600 -0.065 0.000 0.992 231 E CA 1.096 57.476 56.400 -0.033 0.000 0.804 231 E CB -0.088 29.615 29.700 0.006 0.000 0.741 231 E HN 0.458 nan 8.360 nan 0.000 0.458 232 D N 0.099 120.369 120.400 -0.217 0.000 2.178 232 D HA -0.129 4.510 4.640 -0.001 0.000 0.202 232 D C 1.717 178.020 176.300 0.004 0.000 0.974 232 D CA 0.871 54.781 54.000 -0.150 0.000 0.841 232 D CB -0.085 40.587 40.800 -0.212 0.000 0.953 232 D HN 0.169 nan 8.370 nan 0.000 0.478 233 F N 1.870 121.891 119.950 0.117 0.000 2.206 233 F HA -0.055 4.472 4.527 -0.001 0.000 0.298 233 F C 2.143 178.061 175.800 0.197 0.000 1.090 233 F CA 0.352 58.437 58.000 0.140 0.000 1.323 233 F CB -0.913 38.278 39.000 0.319 0.000 1.028 233 F HN -0.159 nan 8.300 nan 0.000 0.492 234 D N 0.210 120.804 120.400 0.325 0.000 2.117 234 D HA -0.165 4.474 4.640 -0.001 0.000 0.197 234 D C 1.824 178.242 176.300 0.198 0.000 0.987 234 D CA 1.214 55.369 54.000 0.258 0.000 0.829 234 D CB -0.804 40.102 40.800 0.177 0.000 0.961 234 D HN 0.375 nan 8.370 nan 0.000 0.460 235 N N 0.371 119.153 118.700 0.136 0.000 2.069 235 N HA -0.129 4.611 4.740 -0.001 0.000 0.191 235 N C 1.823 177.394 175.510 0.101 0.000 1.031 235 N CA 0.661 53.769 53.050 0.098 0.000 0.852 235 N CB 0.141 38.660 38.487 0.053 0.000 1.018 235 N HN 0.019 nan 8.380 nan 0.000 0.423 236 R N 0.802 121.363 120.500 0.100 0.000 2.096 236 R HA -0.050 4.289 4.340 -0.001 0.000 0.235 236 R C 2.082 178.428 176.300 0.076 0.000 1.127 236 R CA 1.144 57.275 56.100 0.052 0.000 0.968 236 R CB -0.578 29.715 30.300 -0.012 0.000 0.861 236 R HN 0.438 nan 8.270 nan 0.000 0.440 237 M N -0.105 119.589 119.600 0.157 0.000 2.132 237 M HA -0.117 4.363 4.480 -0.001 0.000 0.263 237 M C 2.360 178.821 176.300 0.267 0.000 1.065 237 M CA 1.239 56.661 55.300 0.204 0.000 1.122 237 M CB -0.339 32.476 32.600 0.359 0.000 1.365 237 M HN -0.143 nan 8.290 nan 0.000 0.411 238 V N 1.305 121.373 119.914 0.257 0.000 2.287 238 V HA -0.314 3.805 4.120 -0.001 0.000 0.248 238 V C 1.719 177.925 176.094 0.187 0.000 1.053 238 V CA 2.319 64.768 62.300 0.249 0.000 1.027 238 V CB -1.072 30.849 31.823 0.163 0.000 0.646 238 V HN 0.537 nan 8.190 nan 0.000 0.447 239 N N -0.764 118.009 118.700 0.122 0.000 2.104 239 N HA -0.249 4.490 4.740 -0.001 0.000 0.190 239 N C 1.896 177.452 175.510 0.076 0.000 1.024 239 N CA 1.420 54.517 53.050 0.079 0.000 0.853 239 N CB -0.294 38.224 38.487 0.052 0.000 1.008 239 N HN 0.656 nan 8.380 nan 0.000 0.424 240 H N 0.119 119.156 119.070 -0.055 0.000 2.319 240 H HA -0.090 4.465 4.556 -0.001 0.000 0.299 240 H C 1.385 176.635 175.328 -0.131 0.000 1.092 240 H CA 1.704 57.650 56.048 -0.171 0.000 1.302 240 H CB -0.188 29.360 29.762 -0.357 0.000 1.373 240 H HN 0.152 nan 8.280 nan 0.000 0.497 241 F N -0.233 119.792 119.950 0.124 0.000 2.367 241 F HA 0.036 4.562 4.527 -0.001 0.000 0.298 241 F C 2.374 178.228 175.800 0.090 0.000 1.094 241 F CA 0.552 58.659 58.000 0.179 0.000 1.409 241 F CB -0.363 38.883 39.000 0.410 0.000 1.064 241 F HN 0.208 nan 8.300 nan 0.000 0.528 242 I N -0.353 120.320 120.570 0.172 0.000 2.252 242 I HA -0.296 3.873 4.170 -0.001 0.000 0.245 242 I C 2.612 178.758 176.117 0.049 0.000 1.102 242 I CA 1.183 62.510 61.300 0.046 0.000 1.385 242 I CB -0.667 37.337 38.000 0.007 0.000 1.064 242 I HN 0.083 nan 8.210 nan 0.000 0.414 243 A N 0.305 123.139 122.820 0.022 0.000 1.902 243 A HA -0.279 4.040 4.320 -0.001 0.000 0.217 243 A C 2.303 179.890 177.584 0.004 0.000 1.181 243 A CA 2.010 54.044 52.037 -0.005 0.000 0.623 243 A CB -0.659 18.318 19.000 -0.038 0.000 0.818 243 A HN 0.503 nan 8.150 nan 0.000 0.443 244 E N -1.358 118.851 120.200 0.015 0.000 2.051 244 E HA -0.216 4.134 4.350 -0.001 0.000 0.192 244 E C 1.806 178.480 176.600 0.123 0.000 0.991 244 E CA 1.381 57.838 56.400 0.094 0.000 0.799 244 E CB -0.289 29.567 29.700 0.260 0.000 0.748 244 E HN 0.582 nan 8.360 nan 0.000 0.449 245 F N 1.685 121.592 119.950 -0.073 0.000 2.134 245 F HA -0.157 4.369 4.527 -0.001 0.000 0.299 245 F C 2.340 178.094 175.800 -0.076 0.000 1.097 245 F CA 1.778 59.651 58.000 -0.212 0.000 1.264 245 F CB -0.046 38.626 39.000 -0.548 0.000 1.001 245 F HN -0.099 nan 8.300 nan 0.000 0.479 246 K N 0.070 120.536 120.400 0.110 0.000 2.057 246 K HA -0.220 4.099 4.320 -0.001 0.000 0.207 246 K C 2.425 179.000 176.600 -0.042 0.000 1.049 246 K CA 1.354 57.669 56.287 0.048 0.000 0.931 246 K CB -0.189 32.335 32.500 0.040 0.000 0.714 246 K HN 0.206 nan 8.250 nan 0.000 0.440 247 R N 0.276 120.743 120.500 -0.056 0.000 2.066 247 R HA -0.127 4.213 4.340 -0.001 0.000 0.232 247 R C 2.512 178.720 176.300 -0.152 0.000 1.131 247 R CA 2.162 58.217 56.100 -0.075 0.000 0.955 247 R CB -0.099 30.172 30.300 -0.048 0.000 0.851 247 R HN 0.109 nan 8.270 nan 0.000 0.432 248 K N -0.414 119.824 120.400 -0.269 0.000 2.296 248 K HA -0.056 4.264 4.320 -0.001 0.000 0.200 248 K C 1.250 177.402 176.600 -0.747 0.000 1.048 248 K CA 1.330 57.319 56.287 -0.495 0.000 0.966 248 K CB -0.301 31.845 32.500 -0.590 0.000 0.754 248 K HN 0.415 nan 8.250 nan 0.000 0.466 249 H N -1.727 117.145 119.070 -0.330 0.000 3.233 249 H HA 0.219 4.774 4.556 -0.001 0.000 0.263 249 H C 1.010 176.247 175.328 -0.151 0.000 1.168 249 H CA 0.569 56.424 56.048 -0.322 0.000 1.159 249 H CB 0.815 30.173 29.762 -0.674 0.000 1.593 249 H HN 0.504 nan 8.280 nan 0.000 0.580 250 K N 1.577 121.958 120.400 -0.032 0.000 3.035 250 K HA -0.250 4.070 4.320 -0.001 0.000 0.262 250 K C -0.030 176.613 176.600 0.071 0.000 1.024 250 K CA 1.648 57.944 56.287 0.015 0.000 0.748 250 K CB -2.826 29.682 32.500 0.013 0.000 1.247 250 K HN 0.500 nan 8.250 nan 0.000 0.482 251 K N 0.150 120.619 120.400 0.115 0.000 2.482 251 K HA 0.393 4.712 4.320 -0.001 0.000 0.251 251 K C -1.521 175.156 176.600 0.128 0.000 0.936 251 K CA -1.005 55.394 56.287 0.187 0.000 0.791 251 K CB 1.896 34.621 32.500 0.374 0.000 1.213 251 K HN 0.328 nan 8.250 nan 0.000 0.428 252 D N 3.713 124.111 120.400 -0.003 0.000 2.329 252 D HA 0.172 4.811 4.640 -0.001 0.000 0.232 252 D C 0.764 176.830 176.300 -0.391 0.000 1.088 252 D CA -0.447 53.485 54.000 -0.113 0.000 0.835 252 D CB 1.084 41.854 40.800 -0.050 0.000 1.078 252 D HN 0.613 nan 8.370 nan 0.000 0.495 253 I N 0.704 120.943 120.570 -0.553 0.000 3.728 253 I HA 0.004 4.173 4.170 -0.001 0.000 0.307 253 I C 1.372 177.283 176.117 -0.343 0.000 1.276 253 I CA -0.190 60.628 61.300 -0.804 0.000 1.285 253 I CB 0.179 37.661 38.000 -0.862 0.000 1.038 253 I HN 0.022 nan 8.210 nan 0.000 0.445 254 S N 1.839 117.418 115.700 -0.202 0.000 2.400 254 S HA -0.185 4.285 4.470 -0.001 0.000 0.234 254 S C 1.724 176.296 174.600 -0.046 0.000 1.049 254 S CA 1.882 60.026 58.200 -0.093 0.000 1.039 254 S CB -0.315 62.853 63.200 -0.054 0.000 0.856 254 S HN 0.593 nan 8.310 nan 0.000 0.465 255 E N 0.896 121.076 120.200 -0.034 0.000 2.442 255 E HA 0.099 4.448 4.350 -0.001 0.000 0.195 255 E C 0.477 177.103 176.600 0.044 0.000 1.030 255 E CA -0.023 56.386 56.400 0.016 0.000 0.869 255 E CB -0.284 29.436 29.700 0.033 0.000 0.857 255 E HN 0.321 nan 8.360 nan 0.000 0.505 256 N N 1.995 120.724 118.700 0.047 0.000 2.482 256 N HA 0.012 4.752 4.740 -0.001 0.000 0.242 256 N C 0.694 176.236 175.510 0.053 0.000 1.100 256 N CA 0.065 53.173 53.050 0.096 0.000 0.946 256 N CB 0.513 39.132 38.487 0.220 0.000 1.227 256 N HN -0.062 nan 8.380 nan 0.000 0.508 257 K N 2.273 122.706 120.400 0.055 0.000 2.059 257 K HA -0.233 4.086 4.320 -0.001 0.000 0.212 257 K C 1.803 178.433 176.600 0.049 0.000 1.050 257 K CA 1.378 57.697 56.287 0.053 0.000 0.927 257 K CB 0.109 32.648 32.500 0.065 0.000 0.714 257 K HN 0.490 nan 8.250 nan 0.000 0.447 258 R N 0.830 121.362 120.500 0.053 0.000 2.070 258 R HA -0.167 4.172 4.340 -0.001 0.000 0.233 258 R C 2.324 178.645 176.300 0.035 0.000 1.137 258 R CA 1.617 57.745 56.100 0.046 0.000 0.945 258 R CB -0.378 29.950 30.300 0.047 0.000 0.845 258 R HN 0.215 nan 8.270 nan 0.000 0.430 259 A N 0.433 123.275 122.820 0.036 0.000 1.917 259 A HA -0.159 4.161 4.320 -0.001 0.000 0.219 259 A C 2.325 179.892 177.584 -0.028 0.000 1.182 259 A CA 1.964 54.002 52.037 0.002 0.000 0.633 259 A CB -0.721 18.283 19.000 0.007 0.000 0.819 259 A HN 0.278 nan 8.150 nan 0.000 0.448 260 V N -0.393 119.510 119.914 -0.019 0.000 2.307 260 V HA -0.220 3.900 4.120 -0.001 0.000 0.245 260 V C 2.666 178.774 176.094 0.024 0.000 1.045 260 V CA 2.341 64.637 62.300 -0.007 0.000 1.024 260 V CB -0.764 31.061 31.823 0.003 0.000 0.651 260 V HN 0.586 nan 8.190 nan 0.000 0.449 261 R N 0.315 120.833 120.500 0.030 0.000 2.096 261 R HA -0.066 4.273 4.340 -0.001 0.000 0.235 261 R C 2.379 178.696 176.300 0.028 0.000 1.127 261 R CA 1.449 57.568 56.100 0.033 0.000 0.968 261 R CB -0.415 29.907 30.300 0.036 0.000 0.861 261 R HN 0.417 nan 8.270 nan 0.000 0.440 262 R N -0.300 120.214 120.500 0.024 0.000 2.092 262 R HA -0.110 4.230 4.340 -0.001 0.000 0.231 262 R C 2.066 178.385 176.300 0.032 0.000 1.119 262 R CA 1.320 57.434 56.100 0.023 0.000 0.970 262 R CB -0.649 29.664 30.300 0.022 0.000 0.864 262 R HN 0.199 nan 8.270 nan 0.000 0.440 263 L N 1.442 122.690 121.223 0.042 0.000 2.056 263 L HA -0.118 4.221 4.340 -0.001 0.000 0.207 263 L C 2.498 179.426 176.870 0.097 0.000 1.078 263 L CA 1.658 56.546 54.840 0.079 0.000 0.749 263 L CB -0.534 41.579 42.059 0.090 0.000 0.901 263 L HN -0.004 nan 8.230 nan 0.000 0.433 264 R N -1.204 119.346 120.500 0.084 0.000 2.083 264 R HA -0.166 4.174 4.340 -0.001 0.000 0.237 264 R C 2.005 178.349 176.300 0.074 0.000 1.137 264 R CA 2.103 58.258 56.100 0.092 0.000 0.951 264 R CB -0.498 29.843 30.300 0.069 0.000 0.851 264 R HN 0.408 nan 8.270 nan 0.000 0.434 265 T N 0.610 115.190 114.554 0.042 0.000 2.746 265 T HA -0.110 4.239 4.350 -0.001 0.000 0.267 265 T C 1.804 176.518 174.700 0.023 0.000 1.039 265 T CA 1.397 63.511 62.100 0.024 0.000 1.142 265 T CB -0.302 68.568 68.868 0.002 0.000 0.866 265 T HN 0.490 nan 8.240 nan 0.000 0.444 266 A N 0.453 123.285 122.820 0.019 0.000 1.933 266 A HA -0.119 4.201 4.320 -0.001 0.000 0.218 266 A C 2.705 180.297 177.584 0.014 0.000 1.175 266 A CA 1.466 53.498 52.037 -0.009 0.000 0.628 266 A CB -1.280 17.700 19.000 -0.034 0.000 0.814 266 A HN 0.627 nan 8.150 nan 0.000 0.444 267 C N -0.936 118.412 119.300 0.079 0.000 2.453 267 C HA -0.074 4.385 4.460 -0.001 0.000 0.277 267 C C 2.712 177.769 174.990 0.112 0.000 1.262 267 C CA 1.163 60.272 59.018 0.151 0.000 1.718 267 C CB -0.908 26.985 27.740 0.254 0.000 2.031 267 C HN 0.700 nan 8.230 nan 0.000 0.480 268 E N 1.115 121.375 120.200 0.100 0.000 2.085 268 E HA -0.194 4.155 4.350 -0.001 0.000 0.194 268 E C 2.314 178.936 176.600 0.037 0.000 0.994 268 E CA 1.361 57.815 56.400 0.090 0.000 0.801 268 E CB -0.250 29.505 29.700 0.091 0.000 0.743 268 E HN 0.592 nan 8.360 nan 0.000 0.453 269 R N -0.165 120.344 120.500 0.014 0.000 2.075 269 R HA -0.044 4.296 4.340 -0.001 0.000 0.232 269 R C 2.479 178.753 176.300 -0.044 0.000 1.126 269 R CA 1.119 57.208 56.100 -0.018 0.000 0.963 269 R CB -0.332 29.952 30.300 -0.026 0.000 0.858 269 R HN 0.134 nan 8.270 nan 0.000 0.435 270 A N 1.620 124.416 122.820 -0.041 0.000 1.933 270 A HA -0.217 4.102 4.320 -0.001 0.000 0.218 270 A C 2.070 179.572 177.584 -0.136 0.000 1.175 270 A CA 1.491 53.488 52.037 -0.066 0.000 0.628 270 A CB -0.388 18.598 19.000 -0.023 0.000 0.814 270 A HN 0.237 nan 8.150 nan 0.000 0.444 271 K N -0.299 120.006 120.400 -0.158 0.000 2.032 271 K HA -0.197 4.123 4.320 -0.001 0.000 0.209 271 K C 2.287 178.737 176.600 -0.251 0.000 1.048 271 K CA 1.586 57.663 56.287 -0.350 0.000 0.927 271 K CB -0.226 32.184 32.500 -0.150 0.000 0.712 271 K HN 0.458 nan 8.250 nan 0.000 0.441 272 R N -0.215 120.217 120.500 -0.114 0.000 2.091 272 R HA -0.098 4.241 4.340 -0.001 0.000 0.238 272 R C 2.381 178.626 176.300 -0.092 0.000 1.136 272 R CA 1.951 58.004 56.100 -0.080 0.000 0.959 272 R CB -0.606 29.663 30.300 -0.053 0.000 0.856 272 R HN 0.286 nan 8.270 nan 0.000 0.437 273 T N 1.846 116.343 114.554 -0.095 0.000 2.759 273 T HA -0.088 4.261 4.350 -0.001 0.000 0.269 273 T C 1.789 176.434 174.700 -0.092 0.000 1.042 273 T CA 0.999 63.051 62.100 -0.081 0.000 1.140 273 T CB -0.125 68.699 68.868 -0.073 0.000 0.864 273 T HN 0.164 nan 8.240 nan 0.000 0.455 274 L N 0.930 122.065 121.223 -0.148 0.000 2.456 274 L HA -0.023 4.317 4.340 -0.001 0.000 0.224 274 L C 2.458 179.270 176.870 -0.097 0.000 1.148 274 L CA 0.563 55.314 54.840 -0.148 0.000 0.825 274 L CB -0.388 41.493 42.059 -0.296 0.000 0.937 274 L HN 0.215 nan 8.230 nan 0.000 0.450 275 S N -1.427 114.219 115.700 -0.090 0.000 2.489 275 S HA -0.035 4.435 4.470 -0.001 0.000 0.228 275 S C 1.975 176.555 174.600 -0.033 0.000 0.995 275 S CA 0.821 58.992 58.200 -0.047 0.000 0.934 275 S CB 0.244 63.420 63.200 -0.040 0.000 0.771 275 S HN 0.361 nan 8.310 nan 0.000 0.522 276 S N 0.202 115.879 115.700 -0.037 0.000 2.564 276 S HA 0.304 4.774 4.470 -0.001 0.000 0.231 276 S C 0.590 175.177 174.600 -0.022 0.000 1.067 276 S CA -0.318 57.866 58.200 -0.027 0.000 0.908 276 S CB 0.572 63.755 63.200 -0.028 0.000 0.809 276 S HN 0.271 nan 8.310 nan 0.000 0.491 277 S N 1.023 116.707 115.700 -0.027 0.000 2.677 277 S HA 0.385 4.854 4.470 -0.001 0.000 0.304 277 S C 0.816 175.408 174.600 -0.013 0.000 1.108 277 S CA -0.594 57.595 58.200 -0.019 0.000 0.944 277 S CB 1.646 64.832 63.200 -0.023 0.000 1.127 277 S HN 0.422 nan 8.310 nan 0.000 0.511 278 T N -1.592 112.961 114.554 -0.001 0.000 3.107 278 T HA 0.264 4.613 4.350 -0.001 0.000 0.249 278 T C 0.190 174.901 174.700 0.018 0.000 1.096 278 T CA 0.072 62.180 62.100 0.013 0.000 1.012 278 T CB -0.158 68.720 68.868 0.017 0.000 0.977 278 T HN 0.548 nan 8.240 nan 0.000 0.527 279 Q N -0.239 119.564 119.800 0.006 0.000 2.435 279 Q HA 0.660 5.000 4.340 -0.001 0.000 0.282 279 Q C -2.258 173.738 176.000 -0.008 0.000 1.020 279 Q CA -0.846 54.965 55.803 0.012 0.000 0.820 279 Q CB 2.076 30.825 28.738 0.018 0.000 1.436 279 Q HN 0.344 nan 8.270 nan 0.000 0.395 280 A N 1.440 124.257 122.820 -0.004 0.000 2.486 280 A HA 0.796 5.115 4.320 -0.001 0.000 0.300 280 A C -1.328 176.234 177.584 -0.036 0.000 1.048 280 A CA -0.594 51.425 52.037 -0.029 0.000 0.696 280 A CB 2.262 21.234 19.000 -0.046 0.000 1.278 280 A HN 0.543 nan 8.150 nan 0.000 0.405 281 S N 1.051 116.709 115.700 -0.071 0.000 2.489 281 S HA 0.639 5.108 4.470 -0.001 0.000 0.291 281 S C -0.433 174.061 174.600 -0.177 0.000 1.151 281 S CA -0.267 57.865 58.200 -0.113 0.000 1.082 281 S CB 0.709 63.845 63.200 -0.107 0.000 1.019 281 S HN 0.509 nan 8.310 nan 0.000 0.492 282 I N 2.916 123.326 120.570 -0.267 0.000 2.362 282 I HA 0.335 4.504 4.170 -0.001 0.000 0.289 282 I C -0.312 175.558 176.117 -0.412 0.000 0.994 282 I CA -0.209 60.884 61.300 -0.344 0.000 1.158 282 I CB 1.380 39.072 38.000 -0.512 0.000 1.315 282 I HN 0.579 nan 8.210 nan 0.000 0.451 283 E N 8.081 128.037 120.200 -0.406 0.000 2.279 283 E HA 0.476 4.825 4.350 -0.001 0.000 0.252 283 E C -1.109 175.259 176.600 -0.387 0.000 0.894 283 E CA -0.391 55.611 56.400 -0.663 0.000 0.785 283 E CB 2.304 31.419 29.700 -0.975 0.000 1.237 283 E HN 0.460 nan 8.360 nan 0.000 0.418 284 I N 2.141 122.640 120.570 -0.119 0.000 2.362 284 I HA 0.253 4.422 4.170 -0.001 0.000 0.289 284 I C -0.382 175.882 176.117 0.244 0.000 0.994 284 I CA -1.016 60.325 61.300 0.068 0.000 1.158 284 I CB 1.402 39.483 38.000 0.134 0.000 1.315 284 I HN 0.256 nan 8.210 nan 0.000 0.451 285 D N 4.879 125.392 120.400 0.188 0.000 2.312 285 D HA 0.127 4.766 4.640 -0.001 0.000 0.252 285 D C 0.288 176.679 176.300 0.151 0.000 1.150 285 D CA 0.255 54.388 54.000 0.220 0.000 0.870 285 D CB 1.188 42.080 40.800 0.152 0.000 1.153 285 D HN 0.514 nan 8.370 nan 0.000 0.457 286 S N 1.064 116.852 115.700 0.147 0.000 3.405 286 S HA -0.219 4.250 4.470 -0.001 0.000 0.373 286 S C 1.114 175.769 174.600 0.090 0.000 0.939 286 S CA -0.103 58.157 58.200 0.099 0.000 1.295 286 S CB -0.878 62.356 63.200 0.056 0.000 0.919 286 S HN 0.521 nan 8.310 nan 0.000 0.535 287 L N 0.492 121.785 121.223 0.117 0.000 2.093 287 L HA 0.231 4.570 4.340 -0.001 0.000 0.208 287 L C 0.402 177.297 176.870 0.042 0.000 1.085 287 L CA 1.872 56.739 54.840 0.045 0.000 0.755 287 L CB 0.033 42.078 42.059 -0.023 0.000 0.904 287 L HN 0.677 nan 8.230 nan 0.000 0.435 288 Y N -0.135 120.094 120.300 -0.119 0.000 2.399 288 Y HA 0.291 4.841 4.550 -0.001 0.000 0.327 288 Y C -0.100 175.803 175.900 0.005 0.000 1.111 288 Y CA -1.384 56.653 58.100 -0.104 0.000 1.047 288 Y CB 0.776 39.079 38.460 -0.261 0.000 1.259 288 Y HN 0.314 nan 8.280 nan 0.000 0.434 289 E N 3.941 123.920 120.200 -0.367 0.000 2.440 289 E HA -0.270 4.080 4.350 -0.001 0.000 0.246 289 E C 1.018 177.564 176.600 -0.090 0.000 1.165 289 E CA 1.087 57.320 56.400 -0.277 0.000 0.726 289 E CB -1.311 28.186 29.700 -0.338 0.000 1.271 289 E HN 1.331 nan 8.360 nan 0.000 0.397 290 G N -0.285 108.489 108.800 -0.043 0.000 2.162 290 G HA2 -0.328 3.632 3.960 -0.001 0.000 0.260 290 G HA3 -0.328 3.632 3.960 -0.001 0.000 0.260 290 G C 0.286 175.200 174.900 0.023 0.000 0.976 290 G CA 0.373 45.470 45.100 -0.005 0.000 0.655 290 G HN 0.433 nan 8.290 nan 0.000 0.533 291 I N 1.728 122.335 120.570 0.061 0.000 2.325 291 I HA 0.261 4.430 4.170 -0.001 0.000 0.291 291 I C -0.167 176.050 176.117 0.168 0.000 1.019 291 I CA -0.896 60.443 61.300 0.065 0.000 1.302 291 I CB 0.780 38.800 38.000 0.033 0.000 1.401 291 I HN -0.068 nan 8.210 nan 0.000 0.485 292 D N 5.572 126.055 120.400 0.138 0.000 2.362 292 D HA 0.156 4.795 4.640 -0.001 0.000 0.242 292 D C -0.700 175.883 176.300 0.472 0.000 1.132 292 D CA 0.332 54.484 54.000 0.254 0.000 0.907 292 D CB 1.217 42.044 40.800 0.046 0.000 1.195 292 D HN 0.204 nan 8.370 nan 0.000 0.429 293 F N 2.797 122.988 119.950 0.403 0.000 2.532 293 F HA 0.241 4.768 4.527 -0.001 0.000 0.365 293 F C -1.687 174.377 175.800 0.440 0.000 1.112 293 F CA -1.007 57.243 58.000 0.416 0.000 1.082 293 F CB 0.156 39.359 39.000 0.338 0.000 1.319 293 F HN 0.080 nan 8.300 nan 0.000 0.457 294 Y N 3.579 123.850 120.300 -0.048 0.000 2.334 294 Y HA 0.630 5.179 4.550 -0.001 0.000 0.336 294 Y C 0.588 176.305 175.900 -0.305 0.000 0.960 294 Y CA -0.862 57.130 58.100 -0.181 0.000 1.164 294 Y CB 1.666 40.099 38.460 -0.045 0.000 1.155 294 Y HN 0.587 nan 8.280 nan 0.000 0.478 295 T N 1.025 115.384 114.554 -0.325 0.000 2.637 295 T HA 0.766 5.115 4.350 -0.001 0.000 0.303 295 T C -1.160 173.413 174.700 -0.210 0.000 1.288 295 T CA -0.237 61.697 62.100 -0.277 0.000 1.040 295 T CB 0.917 69.502 68.868 -0.472 0.000 1.644 295 T HN 0.604 nan 8.240 nan 0.000 0.480 296 S N 0.031 115.694 115.700 -0.062 0.000 2.656 296 S HA 0.851 5.320 4.470 -0.001 0.000 0.273 296 S C -1.580 173.148 174.600 0.213 0.000 1.168 296 S CA -0.803 57.409 58.200 0.019 0.000 0.817 296 S CB 1.453 64.665 63.200 0.020 0.000 1.146 296 S HN 1.024 nan 8.310 nan 0.000 0.475 297 I N 1.319 122.010 120.570 0.200 0.000 2.775 297 I HA 0.539 4.708 4.170 -0.001 0.000 0.295 297 I C -0.638 175.561 176.117 0.136 0.000 1.287 297 I CA -0.356 61.097 61.300 0.254 0.000 1.029 297 I CB 2.298 40.544 38.000 0.410 0.000 1.282 297 I HN 1.103 nan 8.210 nan 0.000 0.426 298 T N 2.682 117.305 114.554 0.115 0.000 2.902 298 T HA 0.355 4.704 4.350 -0.001 0.000 0.280 298 T C 1.006 175.771 174.700 0.109 0.000 0.992 298 T CA -0.513 61.637 62.100 0.084 0.000 1.015 298 T CB 1.727 70.635 68.868 0.066 0.000 1.044 298 T HN 0.816 nan 8.240 nan 0.000 0.520 299 R N 0.515 121.072 120.500 0.095 0.000 2.096 299 R HA -0.055 4.284 4.340 -0.001 0.000 0.235 299 R C 2.436 178.839 176.300 0.171 0.000 1.127 299 R CA 1.435 57.625 56.100 0.150 0.000 0.968 299 R CB -1.005 29.354 30.300 0.098 0.000 0.861 299 R HN 0.822 nan 8.270 nan 0.000 0.440 300 A N 1.120 123.997 122.820 0.094 0.000 1.883 300 A HA -0.216 4.103 4.320 -0.001 0.000 0.217 300 A C 2.188 179.789 177.584 0.028 0.000 1.186 300 A CA 1.677 53.747 52.037 0.056 0.000 0.624 300 A CB -0.533 18.486 19.000 0.033 0.000 0.822 300 A HN 0.298 nan 8.150 nan 0.000 0.444 301 R N -1.008 119.510 120.500 0.030 0.000 2.075 301 R HA -0.096 4.243 4.340 -0.001 0.000 0.232 301 R C 1.789 178.048 176.300 -0.069 0.000 1.126 301 R CA 1.826 57.901 56.100 -0.042 0.000 0.963 301 R CB -1.024 29.248 30.300 -0.046 0.000 0.858 301 R HN 0.521 nan 8.270 nan 0.000 0.435 302 F N 1.444 121.333 119.950 -0.102 0.000 2.126 302 F HA -0.143 4.383 4.527 -0.001 0.000 0.299 302 F C 1.622 177.356 175.800 -0.109 0.000 1.096 302 F CA 1.928 59.874 58.000 -0.090 0.000 1.255 302 F CB -0.183 38.821 39.000 0.006 0.000 0.997 302 F HN 0.149 nan 8.300 nan 0.000 0.479 303 E N -0.107 120.010 120.200 -0.139 0.000 2.072 303 E HA -0.250 4.099 4.350 -0.001 0.000 0.191 303 E C 2.161 178.555 176.600 -0.343 0.000 0.985 303 E CA 1.310 57.590 56.400 -0.200 0.000 0.801 303 E CB -0.321 29.408 29.700 0.048 0.000 0.750 303 E HN 0.615 nan 8.360 nan 0.000 0.452 304 E N 1.045 121.105 120.200 -0.234 0.000 2.051 304 E HA -0.189 4.160 4.350 -0.001 0.000 0.192 304 E C 2.107 178.521 176.600 -0.309 0.000 0.991 304 E CA 0.729 56.994 56.400 -0.224 0.000 0.799 304 E CB -0.032 29.579 29.700 -0.149 0.000 0.748 304 E HN 0.190 nan 8.360 nan 0.000 0.449 305 L N 0.396 121.405 121.223 -0.358 0.000 2.187 305 L HA -0.187 4.153 4.340 -0.001 0.000 0.213 305 L C 1.207 177.812 176.870 -0.442 0.000 1.100 305 L CA 1.324 55.950 54.840 -0.358 0.000 0.765 305 L CB -0.235 41.611 42.059 -0.355 0.000 0.904 305 L HN 0.182 nan 8.230 nan 0.000 0.437 306 N N -1.458 116.800 118.700 -0.736 0.000 2.177 306 N HA 0.195 4.934 4.740 -0.001 0.000 0.218 306 N C 1.550 176.419 175.510 -1.069 0.000 1.182 306 N CA 0.468 52.904 53.050 -1.023 0.000 0.882 306 N CB 0.475 37.877 38.487 -1.807 0.000 1.052 306 N HN 0.122 nan 8.380 nan 0.000 0.519 307 A N 1.983 124.413 122.820 -0.650 0.000 1.896 307 A HA -0.318 4.001 4.320 -0.001 0.000 0.220 307 A C 1.924 179.374 177.584 -0.224 0.000 1.206 307 A CA 2.296 54.117 52.037 -0.360 0.000 0.647 307 A CB -0.641 18.237 19.000 -0.204 0.000 0.828 307 A HN 0.532 nan 8.150 nan 0.000 0.455 308 D N 0.221 120.504 120.400 -0.194 0.000 2.117 308 D HA -0.170 4.470 4.640 -0.001 0.000 0.197 308 D C 1.960 178.223 176.300 -0.061 0.000 0.987 308 D CA 1.584 55.525 54.000 -0.099 0.000 0.829 308 D CB -0.770 39.981 40.800 -0.082 0.000 0.961 308 D HN 0.519 nan 8.370 nan 0.000 0.460 309 L N -0.774 120.389 121.223 -0.101 0.000 2.056 309 L HA -0.127 4.213 4.340 -0.001 0.000 0.207 309 L C 2.795 179.759 176.870 0.156 0.000 1.078 309 L CA 0.836 55.701 54.840 0.041 0.000 0.749 309 L CB -0.514 41.627 42.059 0.136 0.000 0.901 309 L HN -0.099 nan 8.230 nan 0.000 0.433 310 F N 0.374 120.253 119.950 -0.118 0.000 2.075 310 F HA -0.171 4.356 4.527 -0.001 0.000 0.297 310 F C 2.821 178.571 175.800 -0.082 0.000 1.113 310 F CA 1.215 59.122 58.000 -0.155 0.000 1.218 310 F CB -1.062 37.795 39.000 -0.238 0.000 0.984 310 F HN 0.020 nan 8.300 nan 0.000 0.472 311 R N 0.346 120.927 120.500 0.136 0.000 2.105 311 R HA -0.129 4.211 4.340 -0.001 0.000 0.239 311 R C 2.368 178.699 176.300 0.052 0.000 1.135 311 R CA 1.320 57.462 56.100 0.069 0.000 0.967 311 R CB -0.846 29.474 30.300 0.035 0.000 0.861 311 R HN 0.368 nan 8.270 nan 0.000 0.442 312 G N -0.441 108.391 108.800 0.053 0.000 2.498 312 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.219 312 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.219 312 G C 1.353 176.295 174.900 0.070 0.000 1.119 312 G CA 1.150 46.282 45.100 0.053 0.000 0.766 312 G HN 0.545 nan 8.290 nan 0.000 0.552 313 T N -0.601 113.974 114.554 0.035 0.000 2.962 313 T HA 0.061 4.410 4.350 -0.001 0.000 0.270 313 T C 2.268 177.116 174.700 0.247 0.000 1.088 313 T CA 0.596 62.698 62.100 0.004 0.000 1.127 313 T CB -0.192 68.553 68.868 -0.205 0.000 0.883 313 T HN 0.233 nan 8.240 nan 0.000 0.493 314 L N 0.553 121.826 121.223 0.083 0.000 2.291 314 L HA 0.033 4.372 4.340 -0.001 0.000 0.214 314 L C 2.472 179.265 176.870 -0.128 0.000 1.120 314 L CA 0.824 55.594 54.840 -0.116 0.000 0.799 314 L CB -0.510 41.404 42.059 -0.242 0.000 0.925 314 L HN 0.165 nan 8.230 nan 0.000 0.446 315 D N 0.498 120.902 120.400 0.005 0.000 2.097 315 D HA -0.122 4.518 4.640 -0.001 0.000 0.195 315 D C -0.378 175.939 176.300 0.028 0.000 0.989 315 D CA 1.382 55.392 54.000 0.016 0.000 0.827 315 D CB -1.296 39.531 40.800 0.045 0.000 0.966 315 D HN 0.221 nan 8.370 nan 0.000 0.456 316 P HA -0.063 nan 4.420 nan 0.000 0.220 316 P C 1.680 178.983 177.300 0.005 0.000 1.148 316 P CA 0.542 63.659 63.100 0.028 0.000 0.803 316 P CB 0.212 31.910 31.700 -0.004 0.000 0.782 317 V N 0.253 120.186 119.914 0.031 0.000 2.307 317 V HA -0.241 3.879 4.120 -0.001 0.000 0.245 317 V C 2.210 178.308 176.094 0.007 0.000 1.045 317 V CA 1.845 64.162 62.300 0.028 0.000 1.024 317 V CB -1.121 30.664 31.823 -0.064 0.000 0.651 317 V HN 0.202 nan 8.190 nan 0.000 0.449 318 E N 0.077 120.239 120.200 -0.062 0.000 2.106 318 E HA -0.266 4.083 4.350 -0.001 0.000 0.192 318 E C 2.235 178.875 176.600 0.067 0.000 0.984 318 E CA 1.310 57.749 56.400 0.066 0.000 0.806 318 E CB -0.151 29.593 29.700 0.074 0.000 0.750 318 E HN 0.534 nan 8.360 nan 0.000 0.458 319 K N 1.016 121.438 120.400 0.036 0.000 2.026 319 K HA -0.131 4.188 4.320 -0.001 0.000 0.208 319 K C 2.169 178.792 176.600 0.038 0.000 1.048 319 K CA 1.185 57.492 56.287 0.032 0.000 0.929 319 K CB -0.112 32.397 32.500 0.015 0.000 0.713 319 K HN 0.080 nan 8.250 nan 0.000 0.439 320 A N 1.224 124.067 122.820 0.038 0.000 1.908 320 A HA -0.146 4.174 4.320 -0.001 0.000 0.218 320 A C 2.121 179.752 177.584 0.079 0.000 1.181 320 A CA 1.404 53.470 52.037 0.048 0.000 0.627 320 A CB -0.669 18.359 19.000 0.047 0.000 0.818 320 A HN 0.333 nan 8.150 nan 0.000 0.445 321 L N -1.058 120.230 121.223 0.109 0.000 2.017 321 L HA -0.223 4.116 4.340 -0.001 0.000 0.208 321 L C 2.940 179.861 176.870 0.086 0.000 1.073 321 L CA 1.672 56.586 54.840 0.124 0.000 0.745 321 L CB -0.463 41.693 42.059 0.161 0.000 0.894 321 L HN 0.371 nan 8.230 nan 0.000 0.432 322 R N -0.218 120.325 120.500 0.072 0.000 2.073 322 R HA -0.159 4.181 4.340 -0.001 0.000 0.234 322 R C 1.902 178.229 176.300 0.046 0.000 1.134 322 R CA 1.576 57.708 56.100 0.053 0.000 0.952 322 R CB -0.476 29.851 30.300 0.045 0.000 0.850 322 R HN 0.359 nan 8.270 nan 0.000 0.433 323 D N 0.623 121.050 120.400 0.044 0.000 2.178 323 D HA -0.107 4.533 4.640 -0.001 0.000 0.201 323 D C 1.529 177.856 176.300 0.044 0.000 0.980 323 D CA 1.368 55.390 54.000 0.038 0.000 0.842 323 D CB -0.103 40.717 40.800 0.033 0.000 0.948 323 D HN 0.260 nan 8.370 nan 0.000 0.472 324 A N 0.085 122.937 122.820 0.054 0.000 2.208 324 A HA -0.002 4.317 4.320 -0.001 0.000 0.209 324 A C 0.689 178.306 177.584 0.055 0.000 1.161 324 A CA 0.197 52.270 52.037 0.059 0.000 0.782 324 A CB -0.281 18.764 19.000 0.074 0.000 0.816 324 A HN 0.185 nan 8.150 nan 0.000 0.477 325 K N -1.403 119.028 120.400 0.051 0.000 3.125 325 K HA -0.150 4.169 4.320 -0.001 0.000 0.268 325 K C -0.978 175.651 176.600 0.048 0.000 1.078 325 K CA 0.689 57.003 56.287 0.044 0.000 0.775 325 K CB -1.905 30.616 32.500 0.036 0.000 1.253 325 K HN 0.530 nan 8.250 nan 0.000 0.486 326 L N -0.393 120.866 121.223 0.060 0.000 2.388 326 L HA 0.441 4.780 4.340 -0.001 0.000 0.264 326 L C 0.126 177.036 176.870 0.065 0.000 0.998 326 L CA -1.082 53.797 54.840 0.065 0.000 0.817 326 L CB 1.767 43.878 42.059 0.087 0.000 1.338 326 L HN 0.076 nan 8.230 nan 0.000 0.414 327 D N 0.992 121.421 120.400 0.048 0.000 2.294 327 D HA 0.173 4.812 4.640 -0.001 0.000 0.250 327 D C 0.562 176.895 176.300 0.054 0.000 1.058 327 D CA -0.398 53.619 54.000 0.028 0.000 0.950 327 D CB 1.869 42.669 40.800 0.000 0.000 1.158 327 D HN 0.474 nan 8.370 nan 0.000 0.453 328 K N 0.226 120.632 120.400 0.010 0.000 2.034 328 K HA -0.204 4.115 4.320 -0.001 0.000 0.214 328 K C 1.984 178.688 176.600 0.172 0.000 1.051 328 K CA 2.078 58.405 56.287 0.066 0.000 0.931 328 K CB -0.280 32.073 32.500 -0.246 0.000 0.715 328 K HN 0.470 nan 8.250 nan 0.000 0.446 329 S N 1.080 116.804 115.700 0.041 0.000 2.465 329 S HA -0.200 4.270 4.470 -0.001 0.000 0.241 329 S C 1.708 176.272 174.600 -0.060 0.000 1.000 329 S CA 1.104 59.304 58.200 0.001 0.000 0.964 329 S CB -0.250 62.932 63.200 -0.030 0.000 0.763 329 S HN 0.341 nan 8.310 nan 0.000 0.512 330 Q N 0.023 119.801 119.800 -0.036 0.000 2.451 330 Q HA 0.252 4.592 4.340 -0.001 0.000 0.206 330 Q C -0.296 175.604 176.000 -0.167 0.000 0.947 330 Q CA 0.064 55.804 55.803 -0.106 0.000 0.937 330 Q CB 0.088 28.823 28.738 -0.006 0.000 1.025 330 Q HN 0.495 nan 8.270 nan 0.000 0.511 331 I N 1.272 121.808 120.570 -0.056 0.000 2.379 331 I HA 0.009 4.178 4.170 -0.001 0.000 0.290 331 I C 0.666 176.689 176.117 -0.156 0.000 1.063 331 I CA 0.265 61.550 61.300 -0.025 0.000 1.351 331 I CB 0.692 38.710 38.000 0.030 0.000 1.410 331 I HN 0.145 nan 8.210 nan 0.000 0.505 332 H N 3.295 122.344 119.070 -0.036 0.000 2.448 332 H HA 0.101 4.657 4.556 -0.001 0.000 0.292 332 H C -0.354 174.920 175.328 -0.089 0.000 1.035 332 H CA 0.682 56.700 56.048 -0.050 0.000 1.349 332 H CB 0.248 29.988 29.762 -0.038 0.000 1.425 332 H HN 0.568 nan 8.280 nan 0.000 0.539 333 D N -0.658 119.744 120.400 0.002 0.000 2.857 333 D HA 0.388 5.028 4.640 -0.001 0.000 0.227 333 D C -0.960 175.237 176.300 -0.170 0.000 1.192 333 D CA -0.433 53.509 54.000 -0.096 0.000 0.857 333 D CB 2.518 43.272 40.800 -0.077 0.000 1.645 333 D HN -0.022 nan 8.370 nan 0.000 0.482 334 I N 1.704 122.127 120.570 -0.244 0.000 2.389 334 I HA 0.398 4.568 4.170 -0.001 0.000 0.288 334 I C -0.864 175.122 176.117 -0.219 0.000 0.999 334 I CA -0.972 60.167 61.300 -0.267 0.000 1.129 334 I CB 1.667 39.427 38.000 -0.399 0.000 1.288 334 I HN 0.045 nan 8.210 nan 0.000 0.444 335 V N 7.221 127.052 119.914 -0.139 0.000 2.384 335 V HA 0.382 4.501 4.120 -0.001 0.000 0.287 335 V C 0.144 176.244 176.094 0.011 0.000 1.020 335 V CA -0.616 61.596 62.300 -0.148 0.000 0.850 335 V CB 1.788 33.541 31.823 -0.116 0.000 0.987 335 V HN 0.497 nan 8.190 nan 0.000 0.436 336 L N 5.696 126.927 121.223 0.013 0.000 2.290 336 L HA 0.594 4.933 4.340 -0.001 0.000 0.284 336 L C -0.505 176.458 176.870 0.155 0.000 1.078 336 L CA -0.207 54.706 54.840 0.122 0.000 0.815 336 L CB 1.418 43.517 42.059 0.067 0.000 1.162 336 L HN 0.394 nan 8.230 nan 0.000 0.435 337 V N 1.492 121.525 119.914 0.198 0.000 2.925 337 V HA 0.895 5.015 4.120 -0.001 0.000 0.311 337 V C 0.108 176.297 176.094 0.158 0.000 1.104 337 V CA -0.555 61.835 62.300 0.151 0.000 0.954 337 V CB 1.799 33.694 31.823 0.120 0.000 1.022 337 V HN 0.982 nan 8.190 nan 0.000 0.427 338 G N 2.096 110.968 108.800 0.119 0.000 2.788 338 G HA2 0.230 4.190 3.960 -0.001 0.000 0.686 338 G HA3 0.230 4.190 3.960 -0.001 0.000 0.686 338 G C 0.665 175.631 174.900 0.109 0.000 1.147 338 G CA -0.060 45.110 45.100 0.118 0.000 0.755 338 G HN 1.487 nan 8.290 nan 0.000 0.634 339 G N 0.266 109.115 108.800 0.082 0.000 2.450 339 G HA2 -0.015 3.944 3.960 -0.001 0.000 0.220 339 G HA3 -0.015 3.944 3.960 -0.001 0.000 0.220 339 G C 2.033 176.993 174.900 0.100 0.000 1.130 339 G CA 2.017 47.150 45.100 0.055 0.000 0.760 339 G HN 1.395 nan 8.290 nan 0.000 0.557 340 S N 0.359 116.154 115.700 0.158 0.000 2.474 340 S HA -0.103 4.367 4.470 -0.001 0.000 0.235 340 S C 2.499 177.199 174.600 0.167 0.000 0.997 340 S CA 1.552 59.888 58.200 0.226 0.000 0.949 340 S CB -0.312 63.093 63.200 0.342 0.000 0.766 340 S HN 0.720 nan 8.310 nan 0.000 0.517 341 T N -0.034 114.616 114.554 0.160 0.000 3.163 341 T HA 0.116 4.466 4.350 -0.001 0.000 0.260 341 T C 1.398 176.125 174.700 0.045 0.000 1.156 341 T CA 0.258 62.438 62.100 0.134 0.000 1.072 341 T CB -0.207 68.786 68.868 0.208 0.000 0.937 341 T HN 0.268 nan 8.240 nan 0.000 0.528 342 R N 0.347 120.871 120.500 0.041 0.000 2.276 342 R HA 0.273 4.612 4.340 -0.001 0.000 0.203 342 R C 0.403 176.694 176.300 -0.015 0.000 1.017 342 R CA 0.141 56.248 56.100 0.011 0.000 1.010 342 R CB -0.271 30.036 30.300 0.012 0.000 0.900 342 R HN 0.479 nan 8.270 nan 0.000 0.469 343 I N 2.774 123.327 120.570 -0.028 0.000 2.581 343 I HA -0.011 4.158 4.170 -0.001 0.000 0.285 343 I C -1.488 174.557 176.117 -0.120 0.000 1.129 343 I CA -1.456 59.800 61.300 -0.073 0.000 1.397 343 I CB 0.864 38.756 38.000 -0.180 0.000 1.399 343 I HN -0.209 nan 8.210 nan 0.000 0.537 344 P HA -0.227 nan 4.420 nan 0.000 0.216 344 P C 1.524 178.763 177.300 -0.103 0.000 1.154 344 P CA 1.195 64.256 63.100 -0.065 0.000 0.865 344 P CB 0.203 31.889 31.700 -0.023 0.000 0.789 345 K N -0.413 119.905 120.400 -0.137 0.000 2.097 345 K HA -0.096 4.224 4.320 -0.001 0.000 0.206 345 K C 1.927 178.373 176.600 -0.256 0.000 1.049 345 K CA 1.265 57.456 56.287 -0.160 0.000 0.933 345 K CB -1.037 31.397 32.500 -0.110 0.000 0.717 345 K HN -0.017 nan 8.250 nan 0.000 0.442 346 I N 1.087 121.408 120.570 -0.415 0.000 2.252 346 I HA -0.254 3.915 4.170 -0.001 0.000 0.245 346 I C 2.124 178.091 176.117 -0.250 0.000 1.102 346 I CA 1.484 62.569 61.300 -0.359 0.000 1.385 346 I CB -0.988 36.807 38.000 -0.343 0.000 1.064 346 I HN 0.373 nan 8.210 nan 0.000 0.414 347 Q N 0.387 120.068 119.800 -0.198 0.000 2.124 347 Q HA -0.245 4.094 4.340 -0.001 0.000 0.202 347 Q C 2.258 178.187 176.000 -0.118 0.000 0.977 347 Q CA 1.542 57.248 55.803 -0.161 0.000 0.850 347 Q CB -0.145 28.529 28.738 -0.108 0.000 0.901 347 Q HN 0.438 nan 8.270 nan 0.000 0.429 348 K N 1.029 121.372 120.400 -0.094 0.000 2.002 348 K HA -0.157 4.162 4.320 -0.001 0.000 0.209 348 K C 2.053 178.634 176.600 -0.032 0.000 1.048 348 K CA 0.948 57.205 56.287 -0.050 0.000 0.930 348 K CB -0.097 32.381 32.500 -0.038 0.000 0.714 348 K HN 0.119 nan 8.250 nan 0.000 0.438 349 L N 0.853 122.045 121.223 -0.051 0.000 2.012 349 L HA -0.237 4.103 4.340 -0.001 0.000 0.210 349 L C 2.554 179.436 176.870 0.020 0.000 1.073 349 L CA 0.855 55.688 54.840 -0.013 0.000 0.748 349 L CB -0.465 41.575 42.059 -0.031 0.000 0.891 349 L HN 0.276 nan 8.230 nan 0.000 0.431 350 L N -0.466 120.716 121.223 -0.069 0.000 2.056 350 L HA -0.238 4.101 4.340 -0.001 0.000 0.207 350 L C 2.558 179.537 176.870 0.181 0.000 1.078 350 L CA 1.733 56.562 54.840 -0.018 0.000 0.749 350 L CB -0.560 41.283 42.059 -0.360 0.000 0.901 350 L HN 0.264 nan 8.230 nan 0.000 0.433 351 Q N -0.925 118.916 119.800 0.068 0.000 2.084 351 Q HA -0.225 4.114 4.340 -0.001 0.000 0.202 351 Q C 1.776 177.849 176.000 0.122 0.000 0.978 351 Q CA 1.954 57.815 55.803 0.096 0.000 0.844 351 Q CB -0.016 28.732 28.738 0.016 0.000 0.898 351 Q HN 0.515 nan 8.270 nan 0.000 0.426 352 D N -0.144 120.306 120.400 0.084 0.000 2.104 352 D HA -0.181 4.459 4.640 -0.001 0.000 0.194 352 D C 1.474 177.812 176.300 0.064 0.000 0.994 352 D CA 0.958 54.994 54.000 0.060 0.000 0.830 352 D CB -0.398 40.431 40.800 0.049 0.000 0.959 352 D HN 0.268 nan 8.370 nan 0.000 0.452 353 F N 0.150 120.081 119.950 -0.031 0.000 2.161 353 F HA -0.155 4.371 4.527 -0.001 0.000 0.300 353 F C 1.455 177.118 175.800 -0.228 0.000 1.089 353 F CA 1.093 59.015 58.000 -0.130 0.000 1.282 353 F CB -0.218 38.689 39.000 -0.154 0.000 1.010 353 F HN -0.151 nan 8.300 nan 0.000 0.485 354 F N 1.611 121.563 119.950 0.004 0.000 2.701 354 F HA 0.192 4.718 4.527 -0.001 0.000 0.295 354 F C 0.562 176.302 175.800 -0.100 0.000 1.165 354 F CA -0.223 57.730 58.000 -0.079 0.000 1.399 354 F CB -1.004 38.011 39.000 0.025 0.000 0.996 354 F HN -0.047 nan 8.300 nan 0.000 0.513 355 N N 0.971 119.659 118.700 -0.020 0.000 2.714 355 N HA -0.224 4.515 4.740 -0.001 0.000 0.252 355 N C 1.300 176.818 175.510 0.013 0.000 1.014 355 N CA 1.090 54.124 53.050 -0.026 0.000 0.735 355 N CB -1.349 37.099 38.487 -0.065 0.000 0.924 355 N HN 0.657 nan 8.380 nan 0.000 0.540 356 G N -0.981 107.839 108.800 0.035 0.000 2.176 356 G HA2 -0.384 3.575 3.960 -0.001 0.000 0.253 356 G HA3 -0.384 3.575 3.960 -0.001 0.000 0.253 356 G C 0.082 174.994 174.900 0.020 0.000 0.979 356 G CA 0.698 45.810 45.100 0.021 0.000 0.641 356 G HN 0.706 nan 8.290 nan 0.000 0.530 357 K N 1.030 121.456 120.400 0.044 0.000 2.448 357 K HA 0.248 4.567 4.320 -0.001 0.000 0.278 357 K C 0.371 176.951 176.600 -0.033 0.000 1.009 357 K CA -0.194 56.096 56.287 0.004 0.000 0.995 357 K CB 0.322 32.825 32.500 0.004 0.000 0.917 357 K HN 0.138 nan 8.250 nan 0.000 0.481 358 E N 3.209 123.378 120.200 -0.053 0.000 2.392 358 E HA 0.052 4.402 4.350 -0.001 0.000 0.264 358 E C -0.256 176.279 176.600 -0.109 0.000 1.024 358 E CA 0.053 56.414 56.400 -0.066 0.000 0.903 358 E CB 0.574 30.241 29.700 -0.055 0.000 0.963 358 E HN 0.432 nan 8.360 nan 0.000 0.432 359 L N 2.510 123.669 121.223 -0.107 0.000 2.322 359 L HA 0.326 4.665 4.340 -0.001 0.000 0.279 359 L C 0.712 177.488 176.870 -0.156 0.000 1.036 359 L CA -0.539 54.215 54.840 -0.144 0.000 0.807 359 L CB 0.904 42.890 42.059 -0.122 0.000 1.226 359 L HN 0.200 nan 8.230 nan 0.000 0.433 360 N N 3.443 121.992 118.700 -0.252 0.000 2.415 360 N HA 0.104 4.843 4.740 -0.001 0.000 0.250 360 N C -0.097 175.280 175.510 -0.222 0.000 1.127 360 N CA -0.064 52.745 53.050 -0.402 0.000 0.945 360 N CB 0.688 38.614 38.487 -0.936 0.000 1.196 360 N HN 0.612 nan 8.380 nan 0.000 0.499 361 K N -0.635 119.758 120.400 -0.013 0.000 2.665 361 K HA 0.110 4.430 4.320 -0.001 0.000 0.194 361 K C 0.713 177.386 176.600 0.121 0.000 1.135 361 K CA -0.322 56.013 56.287 0.081 0.000 1.089 361 K CB 0.139 32.648 32.500 0.016 0.000 0.817 361 K HN 0.215 nan 8.250 nan 0.000 0.506 362 S N 0.567 116.381 115.700 0.190 0.000 2.428 362 S HA 0.087 4.557 4.470 -0.001 0.000 0.230 362 S C 0.940 175.561 174.600 0.036 0.000 1.014 362 S CA 0.039 58.303 58.200 0.106 0.000 0.957 362 S CB -0.507 62.761 63.200 0.113 0.000 0.784 362 S HN 0.322 nan 8.310 nan 0.000 0.499 363 I N 2.909 123.482 120.570 0.006 0.000 2.342 363 I HA 0.212 4.382 4.170 -0.001 0.000 0.291 363 I C -0.123 175.988 176.117 -0.010 0.000 1.010 363 I CA -0.739 60.479 61.300 -0.137 0.000 1.308 363 I CB 0.531 38.221 38.000 -0.517 0.000 1.400 363 I HN 0.010 nan 8.210 nan 0.000 0.488 364 N N 8.536 127.237 118.700 0.003 0.000 2.236 364 N HA -0.072 4.668 4.740 -0.001 0.000 0.274 364 N C -1.654 173.876 175.510 0.034 0.000 1.339 364 N CA -0.793 52.269 53.050 0.020 0.000 0.845 364 N CB 0.628 39.123 38.487 0.013 0.000 1.091 364 N HN 0.324 nan 8.380 nan 0.000 0.489 365 P HA -0.181 nan 4.420 nan 0.000 0.216 365 P C 0.470 177.808 177.300 0.064 0.000 1.154 365 P CA 1.325 64.471 63.100 0.076 0.000 0.865 365 P CB 0.114 31.866 31.700 0.086 0.000 0.789 366 D N -1.065 119.358 120.400 0.039 0.000 2.363 366 D HA -0.114 4.525 4.640 -0.001 0.000 0.226 366 D C 1.148 177.465 176.300 0.028 0.000 1.020 366 D CA 0.785 54.801 54.000 0.028 0.000 0.892 366 D CB -0.743 40.048 40.800 -0.015 0.000 0.900 366 D HN 0.293 nan 8.370 nan 0.000 0.531 367 E N -0.460 119.762 120.200 0.037 0.000 2.490 367 E HA 0.297 4.646 4.350 -0.001 0.000 0.209 367 E C 1.897 178.548 176.600 0.086 0.000 0.971 367 E CA 0.267 56.700 56.400 0.056 0.000 0.988 367 E CB 0.456 30.193 29.700 0.061 0.000 1.029 367 E HN 0.259 nan 8.360 nan 0.000 0.496 368 A N 1.212 124.064 122.820 0.053 0.000 1.917 368 A HA -0.191 4.128 4.320 -0.001 0.000 0.219 368 A C 2.392 180.014 177.584 0.063 0.000 1.182 368 A CA 1.417 53.468 52.037 0.023 0.000 0.633 368 A CB -0.722 18.312 19.000 0.056 0.000 0.819 368 A HN 0.117 nan 8.150 nan 0.000 0.448 369 V N -0.367 119.580 119.914 0.055 0.000 2.295 369 V HA -0.233 3.886 4.120 -0.001 0.000 0.246 369 V C 3.062 179.182 176.094 0.042 0.000 1.049 369 V CA 2.003 64.321 62.300 0.031 0.000 1.024 369 V CB -1.251 30.575 31.823 0.005 0.000 0.648 369 V HN 0.635 nan 8.190 nan 0.000 0.447 370 A N -1.165 121.686 122.820 0.053 0.000 1.933 370 A HA -0.260 4.059 4.320 -0.001 0.000 0.218 370 A C 2.152 179.780 177.584 0.074 0.000 1.175 370 A CA 1.973 54.035 52.037 0.042 0.000 0.628 370 A CB -0.767 18.249 19.000 0.027 0.000 0.814 370 A HN 0.603 nan 8.150 nan 0.000 0.444 371 Y N 0.762 121.044 120.300 -0.030 0.000 2.097 371 Y HA -0.144 4.405 4.550 -0.001 0.000 0.282 371 Y C 2.564 178.449 175.900 -0.025 0.000 1.152 371 Y CA 1.661 59.744 58.100 -0.029 0.000 1.136 371 Y CB -0.877 37.547 38.460 -0.060 0.000 0.975 371 Y HN 0.237 nan 8.280 nan 0.000 0.498 372 G N -0.728 108.224 108.800 0.253 0.000 2.422 372 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.218 372 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.218 372 G C 1.827 176.748 174.900 0.034 0.000 1.146 372 G CA 0.947 46.125 45.100 0.130 0.000 0.769 372 G HN 0.611 nan 8.290 nan 0.000 0.547 373 A N 1.174 124.003 122.820 0.015 0.000 1.933 373 A HA 0.251 4.571 4.320 -0.001 0.000 0.218 373 A C 2.797 180.366 177.584 -0.026 0.000 1.175 373 A CA 2.231 54.255 52.037 -0.021 0.000 0.628 373 A CB -0.716 18.272 19.000 -0.021 0.000 0.814 373 A HN 0.747 nan 8.150 nan 0.000 0.444 374 A N -0.603 122.208 122.820 -0.015 0.000 1.898 374 A HA 0.033 4.353 4.320 -0.001 0.000 0.216 374 A C 2.229 179.785 177.584 -0.047 0.000 1.181 374 A CA 1.694 53.720 52.037 -0.018 0.000 0.620 374 A CB -0.891 18.092 19.000 -0.028 0.000 0.819 374 A HN 0.366 nan 8.150 nan 0.000 0.442 375 V N -0.225 119.639 119.914 -0.084 0.000 2.261 375 V HA -0.288 3.832 4.120 -0.001 0.000 0.246 375 V C 2.756 178.703 176.094 -0.244 0.000 1.047 375 V CA 2.387 64.524 62.300 -0.271 0.000 1.015 375 V CB -0.764 30.964 31.823 -0.159 0.000 0.642 375 V HN 0.657 nan 8.190 nan 0.000 0.446 376 Q N 0.226 119.950 119.800 -0.127 0.000 2.124 376 Q HA -0.121 4.219 4.340 -0.001 0.000 0.202 376 Q C 2.128 178.074 176.000 -0.091 0.000 0.977 376 Q CA 2.015 57.757 55.803 -0.101 0.000 0.850 376 Q CB -0.645 28.048 28.738 -0.075 0.000 0.901 376 Q HN 0.621 nan 8.270 nan 0.000 0.429 377 A N 0.048 122.822 122.820 -0.075 0.000 1.902 377 A HA -0.075 4.244 4.320 -0.001 0.000 0.217 377 A C 2.259 179.811 177.584 -0.054 0.000 1.181 377 A CA 1.890 53.898 52.037 -0.050 0.000 0.623 377 A CB -1.112 17.872 19.000 -0.028 0.000 0.818 377 A HN 0.480 nan 8.150 nan 0.000 0.443 378 A N -0.198 122.572 122.820 -0.084 0.000 1.930 378 A HA -0.044 4.276 4.320 -0.001 0.000 0.217 378 A C 2.102 179.625 177.584 -0.101 0.000 1.175 378 A CA 1.444 53.436 52.037 -0.076 0.000 0.627 378 A CB -0.569 18.358 19.000 -0.121 0.000 0.815 378 A HN 0.504 nan 8.150 nan 0.000 0.443 379 I N -0.359 120.123 120.570 -0.146 0.000 2.252 379 I HA -0.216 3.953 4.170 -0.001 0.000 0.245 379 I C 1.934 178.016 176.117 -0.059 0.000 1.102 379 I CA 1.052 62.287 61.300 -0.108 0.000 1.385 379 I CB -0.239 37.695 38.000 -0.111 0.000 1.064 379 I HN 0.260 nan 8.210 nan 0.000 0.414 380 L N -0.331 120.861 121.223 -0.052 0.000 2.552 380 L HA 0.012 4.351 4.340 -0.001 0.000 0.227 380 L C 1.297 178.153 176.870 -0.023 0.000 1.146 380 L CA 0.024 54.845 54.840 -0.032 0.000 0.858 380 L CB -0.412 41.629 42.059 -0.030 0.000 0.969 380 L HN 0.108 nan 8.230 nan 0.000 0.451 381 S N 0.000 115.686 115.700 -0.023 0.000 2.498 381 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 381 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 381 S CB 0.000 63.197 63.200 -0.006 0.000 0.593 381 S HN 0.000 nan 8.310 nan 0.000 0.517