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 2qwr_1_A DATA FIRST_RESID 4 DATA SEQUENCE GPAVGIDLGT TYSCVGVFQH GKVEIIANDQ GNRTTPSYVA FTDTERLIGD DATA SEQUENCE AAKNQVAMNP TNTVFDAKRL IGRRFDDAVV QSDMKHWPFM VVNDAGRPKV DATA SEQUENCE QVEYKGETKS FYPEEVSSMV LTKMKEIAEA YLGKTVTNAV VTVPAYFNDS DATA SEQUENCE QRQATKDAGT IAGLNVLCII 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 AVQAAILSGD KSE 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 3.924 3.960 -0.060 0.000 0.244 4 G C 0.000 174.896 174.900 -0.006 0.000 0.946 4 G CA 0.000 45.095 45.100 -0.009 0.000 0.502 5 P HA 0.704 nan 4.420 nan 0.000 0.279 5 P C -0.472 176.833 177.300 0.008 0.000 1.252 5 P CA -0.081 63.019 63.100 -0.000 0.000 0.811 5 P CB 1.501 33.195 31.700 -0.010 0.000 1.035 6 A N 1.049 123.878 122.820 0.014 0.000 2.304 6 A HA 0.620 4.904 4.320 -0.060 0.000 0.301 6 A C 0.054 177.648 177.584 0.018 0.000 1.132 6 A CA -0.492 51.553 52.037 0.012 0.000 0.819 6 A CB 0.471 19.474 19.000 0.006 0.000 1.094 6 A HN 0.479 nan 8.150 nan 0.000 0.492 7 V N -0.646 119.275 119.914 0.012 0.000 3.019 7 V HA 0.952 5.036 4.120 -0.060 0.000 0.317 7 V C 0.336 176.431 176.094 0.002 0.000 1.094 7 V CA -0.262 62.045 62.300 0.011 0.000 1.000 7 V CB 1.476 33.307 31.823 0.012 0.000 1.060 7 V HN 1.294 nan 8.190 nan 0.000 0.443 8 G N 1.520 110.318 108.800 -0.003 0.000 2.372 8 G HA2 0.714 4.638 3.960 -0.060 0.000 0.323 8 G HA3 0.714 4.638 3.960 -0.060 0.000 0.323 8 G C -0.983 173.914 174.900 -0.005 0.000 1.152 8 G CA -0.682 44.414 45.100 -0.006 0.000 0.906 8 G HN 0.784 nan 8.290 nan 0.000 0.460 9 I N 1.821 122.388 120.570 -0.005 0.000 2.447 9 I HA 0.175 4.308 4.170 -0.060 0.000 0.287 9 I C -1.028 175.085 176.117 -0.005 0.000 1.023 9 I CA -0.848 60.451 61.300 -0.002 0.000 1.083 9 I CB 2.326 40.325 38.000 -0.000 0.000 1.245 9 I HN 0.343 nan 8.210 nan 0.000 0.434 10 D N 7.079 127.480 120.400 0.002 0.000 2.352 10 D HA 0.160 4.764 4.640 -0.060 0.000 0.245 10 D C -0.824 175.480 176.300 0.006 0.000 1.224 10 D CA -0.247 53.752 54.000 -0.002 0.000 0.879 10 D CB 1.021 41.830 40.800 0.015 0.000 1.057 10 D HN 0.260 nan 8.370 nan 0.000 0.491 11 L N 4.806 126.023 121.223 -0.011 0.000 2.270 11 L HA 0.592 4.896 4.340 -0.060 0.000 0.286 11 L C 0.154 177.023 176.870 -0.003 0.000 1.059 11 L CA -0.210 54.630 54.840 0.001 0.000 0.839 11 L CB 0.863 42.923 42.059 0.001 0.000 1.221 11 L HN 0.368 nan 8.230 nan 0.000 0.431 12 G N 2.151 110.970 108.800 0.031 0.000 2.417 12 G HA2 0.394 4.317 3.960 -0.060 0.000 0.334 12 G HA3 0.394 4.317 3.960 -0.060 0.000 0.334 12 G C 0.560 175.501 174.900 0.068 0.000 1.150 12 G CA -0.002 45.126 45.100 0.048 0.000 0.923 12 G HN 0.594 nan 8.290 nan 0.000 0.485 13 T N 0.462 115.064 114.554 0.081 0.000 2.653 13 T HA -0.238 4.075 4.350 -0.060 0.000 0.268 13 T C 2.541 177.320 174.700 0.132 0.000 1.035 13 T CA 2.676 64.845 62.100 0.115 0.000 1.154 13 T CB -0.234 68.717 68.868 0.138 0.000 0.862 13 T HN 0.778 nan 8.240 nan 0.000 0.441 14 T N -2.639 111.998 114.554 0.138 0.000 2.999 14 T HA 0.277 4.591 4.350 -0.060 0.000 0.247 14 T C 0.094 174.715 174.700 -0.132 0.000 1.012 14 T CA -0.371 61.785 62.100 0.093 0.000 1.048 14 T CB 0.117 69.075 68.868 0.151 0.000 1.020 14 T HN 0.326 nan 8.240 nan 0.000 0.478 15 Y N 0.733 121.094 120.300 0.102 0.000 2.553 15 Y HA 0.698 5.211 4.550 -0.062 0.000 0.347 15 Y C -0.316 175.611 175.900 0.046 0.000 1.019 15 Y CA -0.979 57.160 58.100 0.065 0.000 1.032 15 Y CB 2.723 41.207 38.460 0.040 0.000 1.284 15 Y HN 0.047 nan 8.280 nan 0.000 0.466 16 S N 0.908 116.725 115.700 0.195 0.000 2.566 16 S HA 0.708 5.142 4.470 -0.060 0.000 0.298 16 S C -1.601 173.061 174.600 0.102 0.000 1.083 16 S CA -0.676 57.591 58.200 0.111 0.000 0.978 16 S CB 1.922 65.159 63.200 0.061 0.000 1.073 16 S HN 0.712 nan 8.310 nan 0.000 0.491 17 C N 2.354 121.689 119.300 0.059 0.000 2.701 17 C HA 0.780 5.204 4.460 -0.060 0.000 0.336 17 C C -0.903 174.096 174.990 0.015 0.000 1.123 17 C CA -0.305 58.734 59.018 0.036 0.000 1.326 17 C CB 0.405 28.166 27.740 0.035 0.000 1.833 17 C HN 0.759 nan 8.230 nan 0.000 0.473 18 V N 5.906 125.818 119.914 -0.003 0.000 2.604 18 V HA 0.974 5.058 4.120 -0.060 0.000 0.305 18 V C 0.253 176.324 176.094 -0.038 0.000 1.043 18 V CA 0.818 63.110 62.300 -0.013 0.000 0.888 18 V CB 1.702 33.520 31.823 -0.009 0.000 0.995 18 V HN 1.272 nan 8.190 nan 0.000 0.429 19 G N 3.566 112.343 108.800 -0.039 0.000 2.605 19 G HA2 0.696 4.620 3.960 -0.060 0.000 0.296 19 G HA3 0.696 4.620 3.960 -0.060 0.000 0.296 19 G C -1.793 173.073 174.900 -0.056 0.000 1.304 19 G CA -0.588 44.468 45.100 -0.074 0.000 0.941 19 G HN 1.110 nan 8.290 nan 0.000 0.475 20 V N 0.602 120.473 119.914 -0.071 0.000 2.733 20 V HA 0.659 4.742 4.120 -0.060 0.000 0.306 20 V C -1.632 174.446 176.094 -0.026 0.000 1.084 20 V CA -1.003 61.288 62.300 -0.015 0.000 0.905 20 V CB 1.649 33.492 31.823 0.032 0.000 1.010 20 V HN 0.720 nan 8.190 nan 0.000 0.424 21 F N 6.254 126.134 119.950 -0.117 0.000 2.424 21 F HA 0.687 5.178 4.527 -0.061 0.000 0.356 21 F C -0.012 175.719 175.800 -0.116 0.000 1.110 21 F CA 0.498 58.423 58.000 -0.125 0.000 1.161 21 F CB 0.607 39.540 39.000 -0.112 0.000 1.115 21 F HN 0.625 nan 8.300 nan 0.000 0.507 22 Q N 4.738 124.153 119.800 -0.642 0.000 2.443 22 Q HA 0.157 4.461 4.340 -0.060 0.000 0.258 22 Q C -0.886 174.777 176.000 -0.561 0.000 0.967 22 Q CA -0.793 54.687 55.803 -0.539 0.000 0.951 22 Q CB 1.144 29.648 28.738 -0.389 0.000 1.459 22 Q HN 0.924 nan 8.270 nan 0.000 0.415 23 H N 1.636 120.550 119.070 -0.261 0.000 2.713 23 H HA -0.274 4.246 4.556 -0.061 0.000 0.311 23 H C 0.909 176.079 175.328 -0.263 0.000 1.175 23 H CA 1.358 57.289 56.048 -0.195 0.000 1.143 23 H CB -1.371 28.316 29.762 -0.125 0.000 1.434 23 H HN 1.111 nan 8.280 nan 0.000 0.418 24 G N -1.150 107.422 108.800 -0.380 0.000 2.241 24 G HA2 -0.326 3.598 3.960 -0.060 0.000 0.244 24 G HA3 -0.326 3.598 3.960 -0.060 0.000 0.244 24 G C 0.297 174.935 174.900 -0.436 0.000 0.998 24 G CA 0.515 45.433 45.100 -0.303 0.000 0.621 24 G HN 0.552 nan 8.290 nan 0.000 0.519 25 K N -0.185 119.894 120.400 -0.534 0.000 2.340 25 K HA 0.687 4.970 4.320 -0.060 0.000 0.244 25 K C -0.302 176.015 176.600 -0.472 0.000 0.973 25 K CA -0.910 55.173 56.287 -0.340 0.000 0.828 25 K CB 2.967 35.377 32.500 -0.150 0.000 1.226 25 K HN 0.019 nan 8.250 nan 0.000 0.437 26 V N 2.120 121.857 119.914 -0.294 0.000 2.461 26 V HA 0.114 4.198 4.120 -0.060 0.000 0.275 26 V C -0.172 175.748 176.094 -0.290 0.000 1.047 26 V CA -0.228 61.852 62.300 -0.367 0.000 0.955 26 V CB 0.974 32.279 31.823 -0.863 0.000 0.988 26 V HN 0.700 nan 8.190 nan 0.000 0.471 27 E N 5.455 125.525 120.200 -0.217 0.000 2.151 27 E HA 0.425 4.739 4.350 -0.060 0.000 0.275 27 E C -0.938 175.536 176.600 -0.212 0.000 0.936 27 E CA -0.551 55.735 56.400 -0.190 0.000 0.777 27 E CB 1.050 30.637 29.700 -0.188 0.000 1.108 27 E HN 0.449 nan 8.360 nan 0.000 0.401 28 I N 5.917 126.388 120.570 -0.166 0.000 2.342 28 I HA 0.264 4.397 4.170 -0.060 0.000 0.291 28 I C 0.077 176.075 176.117 -0.199 0.000 1.010 28 I CA -0.522 60.697 61.300 -0.134 0.000 1.308 28 I CB 0.583 38.555 38.000 -0.047 0.000 1.400 28 I HN 0.637 nan 8.210 nan 0.000 0.488 29 I N 5.338 125.779 120.570 -0.214 0.000 2.321 29 I HA 0.399 4.532 4.170 -0.060 0.000 0.291 29 I C 0.694 176.713 176.117 -0.164 0.000 0.998 29 I CA -0.467 60.652 61.300 -0.302 0.000 1.227 29 I CB 1.555 39.371 38.000 -0.306 0.000 1.368 29 I HN 0.631 nan 8.210 nan 0.000 0.466 30 A N 5.355 128.086 122.820 -0.149 0.000 2.371 30 A HA 0.368 4.651 4.320 -0.060 0.000 0.257 30 A C 0.103 177.664 177.584 -0.039 0.000 1.089 30 A CA -0.508 51.486 52.037 -0.072 0.000 0.794 30 A CB 0.104 19.070 19.000 -0.056 0.000 1.029 30 A HN 0.852 nan 8.150 nan 0.000 0.488 31 N N 0.481 119.170 118.700 -0.018 0.000 2.366 31 N HA 0.158 4.861 4.740 -0.060 0.000 0.277 31 N C 0.289 175.801 175.510 0.003 0.000 1.275 31 N CA 0.087 53.136 53.050 -0.002 0.000 0.964 31 N CB 0.128 38.616 38.487 0.002 0.000 1.167 31 N HN 0.586 nan 8.380 nan 0.000 0.568 32 D N -2.211 118.192 120.400 0.006 0.000 2.378 32 D HA -0.136 4.468 4.640 -0.060 0.000 0.222 32 D C 0.543 176.845 176.300 0.003 0.000 0.980 32 D CA 0.989 54.994 54.000 0.008 0.000 0.907 32 D CB -0.203 40.601 40.800 0.007 0.000 0.899 32 D HN 0.468 nan 8.370 nan 0.000 0.527 33 Q N -0.559 119.241 119.800 -0.001 0.000 2.282 33 Q HA 0.271 4.575 4.340 -0.060 0.000 0.206 33 Q C 1.398 177.395 176.000 -0.005 0.000 0.878 33 Q CA 0.609 56.410 55.803 -0.003 0.000 0.944 33 Q CB 0.943 29.677 28.738 -0.006 0.000 1.100 33 Q HN 0.510 nan 8.270 nan 0.000 0.509 34 G N 1.492 110.289 108.800 -0.005 0.000 2.175 34 G HA2 -0.196 3.728 3.960 -0.060 0.000 0.244 34 G HA3 -0.196 3.728 3.960 -0.060 0.000 0.244 34 G C 0.041 174.931 174.900 -0.017 0.000 0.982 34 G CA -0.231 44.863 45.100 -0.010 0.000 0.641 34 G HN 0.273 nan 8.290 nan 0.000 0.527 35 N N 0.326 119.018 118.700 -0.013 0.000 2.455 35 N HA 0.430 5.134 4.740 -0.060 0.000 0.280 35 N C 1.214 176.713 175.510 -0.020 0.000 1.055 35 N CA -0.372 52.668 53.050 -0.016 0.000 0.961 35 N CB 1.027 39.515 38.487 0.001 0.000 1.121 35 N HN 0.385 nan 8.380 nan 0.000 0.476 36 R N -0.322 120.156 120.500 -0.035 0.000 2.275 36 R HA 0.025 4.329 4.340 -0.060 0.000 0.199 36 R C 0.545 176.829 176.300 -0.026 0.000 0.989 36 R CA 0.519 56.594 56.100 -0.041 0.000 1.016 36 R CB 0.005 30.275 30.300 -0.050 0.000 0.918 36 R HN 0.608 nan 8.270 nan 0.000 0.473 37 T N -2.030 112.511 114.554 -0.022 0.000 2.924 37 T HA 0.486 4.800 4.350 -0.060 0.000 0.291 37 T C -0.252 174.540 174.700 0.153 0.000 1.045 37 T CA -0.690 61.432 62.100 0.037 0.000 1.015 37 T CB 2.663 71.487 68.868 -0.074 0.000 1.103 37 T HN -0.219 nan 8.240 nan 0.000 0.496 38 T N 3.204 117.915 114.554 0.263 0.000 2.937 38 T HA 0.513 4.826 4.350 -0.060 0.000 0.297 38 T C -2.891 171.894 174.700 0.143 0.000 0.991 38 T CA -1.038 61.177 62.100 0.191 0.000 0.990 38 T CB 1.568 70.482 68.868 0.076 0.000 0.991 38 T HN 0.437 nan 8.240 nan 0.000 0.440 39 P HA 0.062 nan 4.420 nan 0.000 0.263 39 P C -0.083 177.186 177.300 -0.051 0.000 1.175 39 P CA 0.053 62.920 63.100 -0.388 0.000 0.761 39 P CB 0.304 31.711 31.700 -0.489 0.000 0.794 40 S N 2.246 117.975 115.700 0.049 0.000 3.811 40 S HA 0.155 4.589 4.470 -0.060 0.000 0.205 40 S C -0.376 174.311 174.600 0.145 0.000 1.445 40 S CA 0.120 58.373 58.200 0.087 0.000 1.097 40 S CB -1.185 62.044 63.200 0.048 0.000 1.350 40 S HN 0.299 nan 8.310 nan 0.000 0.471 41 Y N 0.314 120.543 120.300 -0.118 0.000 2.393 41 Y HA 0.540 5.053 4.550 -0.062 0.000 0.341 41 Y C -0.016 175.785 175.900 -0.165 0.000 0.988 41 Y CA -1.301 56.738 58.100 -0.101 0.000 1.078 41 Y CB 1.369 39.767 38.460 -0.104 0.000 1.203 41 Y HN -0.022 nan 8.280 nan 0.000 0.453 42 V N 3.066 122.896 119.914 -0.140 0.000 2.483 42 V HA 0.843 4.927 4.120 -0.060 0.000 0.297 42 V C -0.438 175.425 176.094 -0.385 0.000 1.027 42 V CA -0.978 61.126 62.300 -0.328 0.000 0.855 42 V CB 1.341 32.906 31.823 -0.429 0.000 0.995 42 V HN 0.855 nan 8.190 nan 0.000 0.424 43 A N 4.755 127.288 122.820 -0.480 0.000 2.350 43 A HA 0.957 5.241 4.320 -0.060 0.000 0.324 43 A C -1.202 176.027 177.584 -0.592 0.000 1.118 43 A CA -0.405 51.443 52.037 -0.316 0.000 0.783 43 A CB 0.965 19.909 19.000 -0.093 0.000 1.236 43 A HN 0.656 nan 8.150 nan 0.000 0.457 44 F N 1.349 121.263 119.950 -0.060 0.000 2.477 44 F HA 0.554 5.044 4.527 -0.061 0.000 0.335 44 F C 1.031 176.909 175.800 0.130 0.000 1.130 44 F CA -0.289 57.689 58.000 -0.037 0.000 0.948 44 F CB 2.504 41.442 39.000 -0.105 0.000 1.154 44 F HN 0.719 nan 8.300 nan 0.000 0.439 45 T N -2.659 112.096 114.554 0.335 0.000 2.819 45 T HA 0.269 4.583 4.350 -0.060 0.000 0.271 45 T C 0.706 175.570 174.700 0.273 0.000 0.986 45 T CA -0.660 61.589 62.100 0.249 0.000 0.989 45 T CB 1.043 70.002 68.868 0.151 0.000 1.396 45 T HN 0.386 nan 8.240 nan 0.000 0.597 46 D N 0.660 121.154 120.400 0.157 0.000 2.218 46 D HA 0.002 4.606 4.640 -0.060 0.000 0.204 46 D C 1.759 178.098 176.300 0.065 0.000 0.976 46 D CA 1.878 55.934 54.000 0.094 0.000 0.853 46 D CB -0.219 40.617 40.800 0.060 0.000 0.939 46 D HN 0.810 nan 8.370 nan 0.000 0.481 47 T N -2.542 112.077 114.554 0.108 0.000 2.969 47 T HA 0.143 4.457 4.350 -0.060 0.000 0.258 47 T C 0.494 175.276 174.700 0.136 0.000 0.962 47 T CA -0.493 61.655 62.100 0.081 0.000 0.903 47 T CB 1.033 69.935 68.868 0.058 0.000 1.177 47 T HN 0.253 nan 8.240 nan 0.000 0.511 48 E N 0.671 121.011 120.200 0.234 0.000 2.390 48 E HA 0.451 4.764 4.350 -0.060 0.000 0.280 48 E C -1.435 175.310 176.600 0.241 0.000 0.992 48 E CA -1.174 55.368 56.400 0.235 0.000 0.790 48 E CB 1.891 31.648 29.700 0.096 0.000 1.248 48 E HN 0.071 nan 8.360 nan 0.000 0.447 49 R N 2.602 123.152 120.500 0.083 0.000 2.202 49 R HA 0.367 4.670 4.340 -0.060 0.000 0.334 49 R C -0.991 175.138 176.300 -0.285 0.000 1.036 49 R CA -0.391 55.504 56.100 -0.342 0.000 0.878 49 R CB 0.437 30.473 30.300 -0.440 0.000 1.067 49 R HN 0.527 nan 8.270 nan 0.000 0.457 50 L N 6.448 127.460 121.223 -0.352 0.000 2.309 50 L HA 0.526 4.830 4.340 -0.060 0.000 0.282 50 L C -0.270 176.449 176.870 -0.251 0.000 1.036 50 L CA -0.671 54.036 54.840 -0.221 0.000 0.806 50 L CB 1.670 43.645 42.059 -0.141 0.000 1.220 50 L HN 0.550 nan 8.230 nan 0.000 0.429 51 I N 1.819 122.290 120.570 -0.165 0.000 2.545 51 I HA 0.683 4.817 4.170 -0.060 0.000 0.292 51 I C 0.712 176.783 176.117 -0.078 0.000 1.040 51 I CA -0.413 60.805 61.300 -0.137 0.000 1.068 51 I CB 1.851 39.766 38.000 -0.143 0.000 1.251 51 I HN 0.807 nan 8.210 nan 0.000 0.424 52 G N 4.688 113.457 108.800 -0.052 0.000 2.514 52 G HA2 -0.254 3.669 3.960 -0.060 0.000 0.265 52 G HA3 -0.254 3.669 3.960 -0.060 0.000 0.265 52 G C 0.453 175.304 174.900 -0.082 0.000 1.150 52 G CA 0.376 45.447 45.100 -0.048 0.000 0.959 52 G HN 0.584 nan 8.290 nan 0.000 0.556 53 D N 0.880 121.238 120.400 -0.069 0.000 2.104 53 D HA -0.029 4.574 4.640 -0.060 0.000 0.194 53 D C 2.866 179.117 176.300 -0.082 0.000 0.994 53 D CA 2.298 56.249 54.000 -0.082 0.000 0.830 53 D CB -0.697 40.079 40.800 -0.041 0.000 0.959 53 D HN 0.817 nan 8.370 nan 0.000 0.452 54 A N 1.267 124.053 122.820 -0.058 0.000 1.978 54 A HA -0.107 4.177 4.320 -0.060 0.000 0.220 54 A C 2.324 179.879 177.584 -0.049 0.000 1.170 54 A CA 2.264 54.272 52.037 -0.048 0.000 0.636 54 A CB -0.546 18.429 19.000 -0.040 0.000 0.810 54 A HN 0.268 nan 8.150 nan 0.000 0.448 55 A N -0.528 122.258 122.820 -0.057 0.000 1.855 55 A HA -0.110 4.174 4.320 -0.060 0.000 0.215 55 A C 2.156 179.737 177.584 -0.005 0.000 1.191 55 A CA 1.782 53.803 52.037 -0.025 0.000 0.613 55 A CB -0.438 18.553 19.000 -0.015 0.000 0.829 55 A HN 0.488 nan 8.150 nan 0.000 0.442 56 K N -0.332 119.983 120.400 -0.141 0.000 2.057 56 K HA -0.172 4.111 4.320 -0.060 0.000 0.207 56 K C 1.513 178.008 176.600 -0.174 0.000 1.049 56 K CA 1.531 57.609 56.287 -0.349 0.000 0.931 56 K CB -0.218 31.872 32.500 -0.683 0.000 0.714 56 K HN 0.420 nan 8.250 nan 0.000 0.440 57 N N 1.311 119.940 118.700 -0.118 0.000 2.348 57 N HA -0.184 4.519 4.740 -0.060 0.000 0.185 57 N C 1.348 176.839 175.510 -0.030 0.000 1.019 57 N CA 1.228 54.238 53.050 -0.067 0.000 0.880 57 N CB -0.077 38.380 38.487 -0.050 0.000 0.965 57 N HN 0.466 nan 8.380 nan 0.000 0.437 58 Q N -0.603 119.189 119.800 -0.012 0.000 2.247 58 Q HA 0.239 4.543 4.340 -0.060 0.000 0.211 58 Q C 1.360 177.387 176.000 0.045 0.000 0.861 58 Q CA -0.016 55.797 55.803 0.017 0.000 0.949 58 Q CB -0.186 28.564 28.738 0.021 0.000 1.115 58 Q HN 0.029 nan 8.270 nan 0.000 0.507 59 V N 0.322 120.267 119.914 0.052 0.000 2.568 59 V HA -0.233 3.851 4.120 -0.060 0.000 0.253 59 V C 1.976 178.122 176.094 0.087 0.000 1.072 59 V CA 2.078 64.438 62.300 0.101 0.000 1.084 59 V CB -0.525 31.380 31.823 0.137 0.000 0.676 59 V HN 0.575 nan 8.190 nan 0.000 0.469 60 A N -0.751 122.101 122.820 0.053 0.000 1.929 60 A HA -0.038 4.246 4.320 -0.060 0.000 0.216 60 A C 2.094 179.711 177.584 0.055 0.000 1.176 60 A CA 1.683 53.749 52.037 0.048 0.000 0.628 60 A CB -0.391 18.625 19.000 0.026 0.000 0.816 60 A HN 0.479 nan 8.150 nan 0.000 0.444 61 M N -0.759 118.873 119.600 0.053 0.000 2.595 61 M HA 0.090 4.534 4.480 -0.060 0.000 0.248 61 M C 0.465 176.807 176.300 0.071 0.000 1.119 61 M CA 0.836 56.169 55.300 0.055 0.000 1.079 61 M CB -0.873 31.754 32.600 0.045 0.000 1.472 61 M HN 0.518 nan 8.290 nan 0.000 0.501 62 N N -0.007 118.746 118.700 0.088 0.000 2.605 62 N HA 0.152 4.856 4.740 -0.060 0.000 0.265 62 N C -2.222 173.374 175.510 0.144 0.000 1.625 62 N CA -0.908 52.208 53.050 0.111 0.000 0.862 62 N CB 0.652 39.203 38.487 0.108 0.000 1.415 62 N HN -0.123 nan 8.380 nan 0.000 0.513 63 P HA -0.096 nan 4.420 nan 0.000 0.218 63 P C 1.037 178.487 177.300 0.249 0.000 1.149 63 P CA 1.389 64.606 63.100 0.195 0.000 0.817 63 P CB -0.030 31.766 31.700 0.160 0.000 0.785 64 T N -4.385 110.294 114.554 0.209 0.000 3.067 64 T HA 0.073 4.387 4.350 -0.060 0.000 0.261 64 T C 1.339 176.193 174.700 0.258 0.000 1.110 64 T CA 0.607 62.844 62.100 0.227 0.000 1.113 64 T CB -0.603 68.361 68.868 0.161 0.000 0.917 64 T HN 0.011 nan 8.240 nan 0.000 0.499 65 N N 0.720 119.561 118.700 0.235 0.000 2.171 65 N HA 0.107 4.811 4.740 -0.060 0.000 0.212 65 N C -0.447 175.215 175.510 0.253 0.000 1.184 65 N CA 0.093 53.291 53.050 0.248 0.000 0.888 65 N CB 0.900 39.538 38.487 0.252 0.000 1.038 65 N HN 0.346 nan 8.380 nan 0.000 0.517 66 T N 1.796 116.482 114.554 0.220 0.000 2.875 66 T HA 0.304 4.618 4.350 -0.060 0.000 0.307 66 T C 0.549 175.317 174.700 0.114 0.000 1.013 66 T CA -0.335 61.870 62.100 0.175 0.000 0.970 66 T CB 1.029 70.039 68.868 0.237 0.000 0.986 66 T HN -0.221 nan 8.240 nan 0.000 0.536 67 V N 5.238 125.048 119.914 -0.175 0.000 2.686 67 V HA 0.669 4.752 4.120 -0.060 0.000 0.295 67 V C -0.047 175.735 176.094 -0.520 0.000 1.055 67 V CA -0.506 61.354 62.300 -0.732 0.000 1.050 67 V CB -0.148 31.251 31.823 -0.707 0.000 0.984 67 V HN 0.844 nan 8.190 nan 0.000 0.482 68 F N -0.129 119.358 119.950 -0.772 0.000 2.741 68 F HA 0.688 5.178 4.527 -0.062 0.000 0.313 68 F C -0.196 175.323 175.800 -0.469 0.000 1.153 68 F CA -1.259 56.301 58.000 -0.733 0.000 0.931 68 F CB 1.215 39.479 39.000 -1.225 0.000 1.335 68 F HN 0.412 nan 8.300 nan 0.000 0.460 69 D N -0.081 120.211 120.400 -0.180 0.000 3.041 69 D HA -0.168 4.436 4.640 -0.060 0.000 0.220 69 D C 1.177 177.347 176.300 -0.216 0.000 1.157 69 D CA 1.117 55.053 54.000 -0.107 0.000 0.876 69 D CB -1.112 39.676 40.800 -0.021 0.000 1.107 69 D HN 0.967 nan 8.370 nan 0.000 0.422 70 A N 0.102 122.779 122.820 -0.238 0.000 2.019 70 A HA -0.190 4.094 4.320 -0.060 0.000 0.219 70 A C 2.010 179.586 177.584 -0.013 0.000 1.164 70 A CA 1.969 53.902 52.037 -0.173 0.000 0.644 70 A CB -0.252 18.647 19.000 -0.169 0.000 0.805 70 A HN 0.320 nan 8.150 nan 0.000 0.449 71 K N -0.165 120.266 120.400 0.052 0.000 2.211 71 K HA -0.147 4.137 4.320 -0.060 0.000 0.204 71 K C 1.966 178.700 176.600 0.223 0.000 1.047 71 K CA 1.336 57.722 56.287 0.165 0.000 0.935 71 K CB -0.119 32.481 32.500 0.167 0.000 0.728 71 K HN 0.496 nan 8.250 nan 0.000 0.452 72 R N -0.245 120.372 120.500 0.195 0.000 2.236 72 R HA 0.027 4.331 4.340 -0.060 0.000 0.208 72 R C 1.787 178.215 176.300 0.214 0.000 1.036 72 R CA 0.555 56.807 56.100 0.254 0.000 1.001 72 R CB 0.111 30.645 30.300 0.390 0.000 0.896 72 R HN 0.223 nan 8.270 nan 0.000 0.464 73 L N 0.281 121.591 121.223 0.145 0.000 2.513 73 L HA 0.224 4.528 4.340 -0.060 0.000 0.222 73 L C 0.998 177.905 176.870 0.061 0.000 1.096 73 L CA -0.212 54.698 54.840 0.117 0.000 0.857 73 L CB 0.358 42.467 42.059 0.083 0.000 1.026 73 L HN 0.098 nan 8.230 nan 0.000 0.469 74 I N 0.685 121.277 120.570 0.038 0.000 2.556 74 I HA 0.124 4.257 4.170 -0.060 0.000 0.284 74 I C 1.285 177.337 176.117 -0.108 0.000 1.114 74 I CA 0.856 62.153 61.300 -0.006 0.000 1.418 74 I CB 0.739 38.762 38.000 0.038 0.000 1.394 74 I HN 0.348 nan 8.210 nan 0.000 0.552 75 G N 5.942 114.689 108.800 -0.088 0.000 2.162 75 G HA2 -0.222 3.702 3.960 -0.060 0.000 0.260 75 G HA3 -0.222 3.702 3.960 -0.060 0.000 0.260 75 G C 0.202 175.048 174.900 -0.090 0.000 0.976 75 G CA -0.298 44.725 45.100 -0.128 0.000 0.655 75 G HN 0.562 nan 8.290 nan 0.000 0.533 76 R N -0.175 120.304 120.500 -0.035 0.000 2.732 76 R HA 0.592 4.895 4.340 -0.060 0.000 0.278 76 R C 0.454 176.781 176.300 0.044 0.000 0.976 76 R CA -0.884 55.215 56.100 -0.002 0.000 0.963 76 R CB 1.122 31.432 30.300 0.016 0.000 1.150 76 R HN 0.290 nan 8.270 nan 0.000 0.478 77 R N 0.601 121.130 120.500 0.049 0.000 2.531 77 R HA 0.122 4.426 4.340 -0.060 0.000 0.273 77 R C 1.079 177.461 176.300 0.138 0.000 1.070 77 R CA -0.282 55.875 56.100 0.095 0.000 1.112 77 R CB 0.436 30.779 30.300 0.072 0.000 1.049 77 R HN 0.539 nan 8.270 nan 0.000 0.508 78 F N 1.559 121.534 119.950 0.041 0.000 2.171 78 F HA -0.150 4.342 4.527 -0.059 0.000 0.300 78 F C 1.094 176.912 175.800 0.029 0.000 1.090 78 F CA 1.589 59.617 58.000 0.046 0.000 1.293 78 F CB 0.232 39.260 39.000 0.047 0.000 1.013 78 F HN 0.494 nan 8.300 nan 0.000 0.486 79 D N 0.783 121.308 120.400 0.208 0.000 2.338 79 D HA -0.030 4.573 4.640 -0.060 0.000 0.239 79 D C -0.262 176.038 176.300 -0.001 0.000 1.095 79 D CA 0.402 54.458 54.000 0.092 0.000 0.888 79 D CB -0.704 40.172 40.800 0.126 0.000 0.899 79 D HN 0.285 nan 8.370 nan 0.000 0.525 80 D N -0.100 120.283 120.400 -0.028 0.000 2.390 80 D HA 0.162 4.766 4.640 -0.060 0.000 0.249 80 D C 1.324 177.578 176.300 -0.078 0.000 1.144 80 D CA -0.128 53.849 54.000 -0.038 0.000 0.880 80 D CB 1.379 42.165 40.800 -0.022 0.000 1.182 80 D HN -0.055 nan 8.370 nan 0.000 0.451 81 A N 2.688 125.471 122.820 -0.061 0.000 1.903 81 A HA -0.217 4.066 4.320 -0.060 0.000 0.219 81 A C 2.215 179.739 177.584 -0.100 0.000 1.191 81 A CA 1.469 53.459 52.037 -0.077 0.000 0.638 81 A CB -0.647 18.320 19.000 -0.054 0.000 0.823 81 A HN 0.490 nan 8.150 nan 0.000 0.451 82 V N -0.485 119.388 119.914 -0.068 0.000 2.343 82 V HA -0.246 3.838 4.120 -0.060 0.000 0.247 82 V C 2.577 178.615 176.094 -0.094 0.000 1.051 82 V CA 1.989 64.256 62.300 -0.054 0.000 1.036 82 V CB -0.755 31.070 31.823 0.003 0.000 0.654 82 V HN 0.402 nan 8.190 nan 0.000 0.451 83 V N -0.362 119.495 119.914 -0.094 0.000 2.295 83 V HA -0.264 3.820 4.120 -0.060 0.000 0.246 83 V C 2.577 178.516 176.094 -0.258 0.000 1.049 83 V CA 1.875 64.104 62.300 -0.119 0.000 1.024 83 V CB -0.667 31.069 31.823 -0.145 0.000 0.648 83 V HN 0.546 nan 8.190 nan 0.000 0.447 84 Q N -0.653 118.974 119.800 -0.287 0.000 2.083 84 Q HA -0.129 4.175 4.340 -0.060 0.000 0.198 84 Q C 2.537 178.356 176.000 -0.302 0.000 0.969 84 Q CA 1.714 57.333 55.803 -0.306 0.000 0.838 84 Q CB -0.664 27.929 28.738 -0.241 0.000 0.900 84 Q HN 0.585 nan 8.270 nan 0.000 0.436 85 S N 1.247 116.771 115.700 -0.293 0.000 2.359 85 S HA -0.169 4.265 4.470 -0.060 0.000 0.222 85 S C 1.398 175.643 174.600 -0.591 0.000 1.038 85 S CA 1.706 59.688 58.200 -0.364 0.000 1.051 85 S CB -0.130 62.890 63.200 -0.300 0.000 0.944 85 S HN 0.288 nan 8.310 nan 0.000 0.433 86 D N 0.677 120.689 120.400 -0.646 0.000 2.178 86 D HA -0.022 4.581 4.640 -0.060 0.000 0.202 86 D C 1.962 177.395 176.300 -1.446 0.000 0.974 86 D CA 0.761 54.134 54.000 -1.045 0.000 0.841 86 D CB -0.365 39.906 40.800 -0.881 0.000 0.953 86 D HN 0.411 nan 8.370 nan 0.000 0.478 87 M N 0.402 119.429 119.600 -0.955 0.000 2.108 87 M HA -0.253 4.191 4.480 -0.060 0.000 0.257 87 M C 2.109 178.151 176.300 -0.430 0.000 1.071 87 M CA 1.454 56.413 55.300 -0.567 0.000 1.093 87 M CB -0.182 32.273 32.600 -0.241 0.000 1.345 87 M HN -0.071 nan 8.290 nan 0.000 0.403 88 K N -0.528 119.648 120.400 -0.373 0.000 2.152 88 K HA -0.226 4.058 4.320 -0.060 0.000 0.206 88 K C 1.472 178.048 176.600 -0.040 0.000 1.048 88 K CA 1.708 57.903 56.287 -0.154 0.000 0.933 88 K CB -0.100 32.348 32.500 -0.087 0.000 0.721 88 K HN 0.378 nan 8.250 nan 0.000 0.447 89 H N -0.972 117.830 119.070 -0.447 0.000 2.502 89 H HA 0.041 4.560 4.556 -0.062 0.000 0.283 89 H C -0.134 175.066 175.328 -0.213 0.000 1.015 89 H CA 0.398 56.237 56.048 -0.348 0.000 1.298 89 H CB -0.051 29.462 29.762 -0.415 0.000 1.411 89 H HN 0.209 nan 8.280 nan 0.000 0.556 90 W N 2.240 123.446 121.300 -0.157 0.000 2.316 90 W HA 0.229 4.853 4.660 -0.060 0.000 0.321 90 W C -1.391 174.904 176.519 -0.374 0.000 1.203 90 W CA -2.561 54.501 57.345 -0.472 0.000 1.214 90 W CB 0.225 28.929 29.460 -1.260 0.000 1.169 90 W HN 0.062 nan 8.180 nan 0.000 0.561 91 P HA -0.032 nan 4.420 nan 0.000 0.235 91 P C 0.099 177.451 177.300 0.087 0.000 1.177 91 P CA 0.535 63.687 63.100 0.086 0.000 0.785 91 P CB 0.101 31.930 31.700 0.215 0.000 0.885 92 F N -0.713 119.323 119.950 0.144 0.000 2.370 92 F HA 0.591 5.081 4.527 -0.060 0.000 0.324 92 F C 0.442 176.296 175.800 0.090 0.000 1.116 92 F CA -2.066 55.979 58.000 0.076 0.000 1.123 92 F CB 0.115 39.110 39.000 -0.009 0.000 1.238 92 F HN -0.329 nan 8.300 nan 0.000 0.536 93 M N 2.856 122.631 119.600 0.291 0.000 2.233 93 M HA 0.547 4.991 4.480 -0.060 0.000 0.355 93 M C -1.594 174.868 176.300 0.271 0.000 1.191 93 M CA -0.597 54.822 55.300 0.198 0.000 1.101 93 M CB 1.171 33.848 32.600 0.128 0.000 1.592 93 M HN 0.562 nan 8.290 nan 0.000 0.461 94 V N 6.337 126.402 119.914 0.252 0.000 2.384 94 V HA 0.465 4.549 4.120 -0.060 0.000 0.287 94 V C -0.159 176.121 176.094 0.311 0.000 1.020 94 V CA -0.741 61.736 62.300 0.295 0.000 0.850 94 V CB 1.220 33.256 31.823 0.355 0.000 0.987 94 V HN 0.750 nan 8.190 nan 0.000 0.436 95 V N 2.046 122.081 119.914 0.201 0.000 3.093 95 V HA 0.690 4.774 4.120 -0.060 0.000 0.320 95 V C -0.138 175.897 176.094 -0.097 0.000 1.093 95 V CA -0.886 61.456 62.300 0.069 0.000 1.016 95 V CB 2.061 33.858 31.823 -0.044 0.000 1.096 95 V HN 0.699 nan 8.190 nan 0.000 0.452 96 N N 1.821 120.213 118.700 -0.513 0.000 2.462 96 N HA 0.289 4.993 4.740 -0.060 0.000 0.242 96 N C -1.252 174.060 175.510 -0.331 0.000 1.010 96 N CA -0.094 52.495 53.050 -0.767 0.000 0.939 96 N CB 0.848 38.567 38.487 -1.280 0.000 1.127 96 N HN 0.903 nan 8.380 nan 0.000 0.509 97 D N 3.030 123.331 120.400 -0.166 0.000 2.493 97 D HA 0.370 4.974 4.640 -0.060 0.000 0.235 97 D C -0.069 176.228 176.300 -0.004 0.000 1.117 97 D CA -0.322 53.634 54.000 -0.073 0.000 0.930 97 D CB -0.018 40.753 40.800 -0.048 0.000 1.010 97 D HN 0.628 nan 8.370 nan 0.000 0.514 98 A N 2.931 125.722 122.820 -0.048 0.000 2.704 98 A HA 0.042 4.326 4.320 -0.060 0.000 0.299 98 A C 1.488 179.077 177.584 0.007 0.000 1.507 98 A CA 1.527 53.552 52.037 -0.019 0.000 0.776 98 A CB -1.935 17.068 19.000 0.005 0.000 1.027 98 A HN 1.574 nan 8.150 nan 0.000 0.475 99 G N -2.172 106.626 108.800 -0.003 0.000 2.141 99 G HA2 -0.201 3.722 3.960 -0.060 0.000 0.231 99 G HA3 -0.201 3.722 3.960 -0.060 0.000 0.231 99 G C -0.028 174.947 174.900 0.124 0.000 0.984 99 G CA 0.500 45.639 45.100 0.065 0.000 0.660 99 G HN 1.327 nan 8.290 nan 0.000 0.525 100 R N 0.846 121.426 120.500 0.133 0.000 2.480 100 R HA 0.433 4.737 4.340 -0.060 0.000 0.306 100 R C -2.728 173.727 176.300 0.258 0.000 0.958 100 R CA -1.949 54.275 56.100 0.207 0.000 0.861 100 R CB 2.443 32.895 30.300 0.254 0.000 1.171 100 R HN 0.104 nan 8.270 nan 0.000 0.445 101 P HA 0.066 nan 4.420 nan 0.000 0.268 101 P C -0.809 176.625 177.300 0.223 0.000 1.204 101 P CA 0.129 63.437 63.100 0.346 0.000 0.768 101 P CB 0.996 32.871 31.700 0.293 0.000 0.842 102 K N 0.895 121.370 120.400 0.125 0.000 2.433 102 K HA 0.554 4.837 4.320 -0.060 0.000 0.252 102 K C -0.801 175.818 176.600 0.033 0.000 1.015 102 K CA -1.169 55.100 56.287 -0.030 0.000 0.860 102 K CB 2.496 34.853 32.500 -0.238 0.000 1.359 102 K HN 0.289 nan 8.250 nan 0.000 0.452 103 V N -0.905 118.998 119.914 -0.018 0.000 2.409 103 V HA 0.411 4.495 4.120 -0.060 0.000 0.291 103 V C -0.623 175.442 176.094 -0.049 0.000 1.020 103 V CA -0.773 61.538 62.300 0.020 0.000 0.848 103 V CB 1.452 33.220 31.823 -0.092 0.000 0.990 103 V HN 0.692 nan 8.190 nan 0.000 0.430 104 Q N 2.978 122.776 119.800 -0.003 0.000 2.278 104 Q HA 0.693 4.997 4.340 -0.060 0.000 0.257 104 Q C -0.621 175.359 176.000 -0.033 0.000 0.928 104 Q CA -0.428 55.334 55.803 -0.069 0.000 0.932 104 Q CB 1.922 30.636 28.738 -0.039 0.000 1.221 104 Q HN 1.114 nan 8.270 nan 0.000 0.434 105 V N 0.360 120.208 119.914 -0.111 0.000 3.141 105 V HA 0.576 4.660 4.120 -0.060 0.000 0.312 105 V C -1.084 174.981 176.094 -0.049 0.000 1.157 105 V CA -1.026 61.236 62.300 -0.063 0.000 1.041 105 V CB 2.328 34.064 31.823 -0.145 0.000 1.071 105 V HN 0.582 nan 8.190 nan 0.000 0.441 106 E N 2.085 122.309 120.200 0.041 0.000 2.115 106 E HA 0.427 4.741 4.350 -0.060 0.000 0.282 106 E C -1.719 175.001 176.600 0.199 0.000 0.987 106 E CA -0.114 56.334 56.400 0.081 0.000 0.797 106 E CB 1.462 31.213 29.700 0.086 0.000 1.086 106 E HN 0.758 nan 8.360 nan 0.000 0.397 107 Y N 2.525 122.831 120.300 0.010 0.000 2.329 107 Y HA 0.171 4.685 4.550 -0.060 0.000 0.328 107 Y C -0.138 175.808 175.900 0.077 0.000 0.992 107 Y CA -1.596 56.562 58.100 0.097 0.000 1.151 107 Y CB 0.633 39.144 38.460 0.086 0.000 1.150 107 Y HN 0.524 nan 8.280 nan 0.000 0.450 108 K N 4.603 124.947 120.400 -0.093 0.000 3.096 108 K HA -0.231 4.052 4.320 -0.060 0.000 0.266 108 K C 0.941 177.484 176.600 -0.096 0.000 1.043 108 K CA 0.939 57.107 56.287 -0.197 0.000 0.758 108 K CB -1.675 30.556 32.500 -0.448 0.000 1.260 108 K HN 1.348 nan 8.250 nan 0.000 0.481 109 G N -0.482 108.306 108.800 -0.020 0.000 2.284 109 G HA2 -0.339 3.585 3.960 -0.060 0.000 0.247 109 G HA3 -0.339 3.585 3.960 -0.060 0.000 0.247 109 G C -0.063 174.828 174.900 -0.015 0.000 1.012 109 G CA 0.651 45.745 45.100 -0.011 0.000 0.618 109 G HN 0.472 nan 8.290 nan 0.000 0.521 110 E N 1.171 121.354 120.200 -0.030 0.000 2.231 110 E HA 0.532 4.846 4.350 -0.060 0.000 0.277 110 E C 0.027 176.612 176.600 -0.025 0.000 0.999 110 E CA -0.258 56.121 56.400 -0.034 0.000 0.827 110 E CB 1.015 30.683 29.700 -0.054 0.000 1.101 110 E HN 0.153 nan 8.360 nan 0.000 0.393 111 T N 3.614 118.141 114.554 -0.044 0.000 2.930 111 T HA 0.172 4.486 4.350 -0.060 0.000 0.306 111 T C -0.071 174.551 174.700 -0.130 0.000 1.045 111 T CA -0.133 61.924 62.100 -0.071 0.000 1.134 111 T CB 0.326 69.153 68.868 -0.069 0.000 0.961 111 T HN 0.154 nan 8.240 nan 0.000 0.545 112 K N 1.642 121.918 120.400 -0.207 0.000 2.523 112 K HA 0.497 4.781 4.320 -0.060 0.000 0.257 112 K C -0.758 175.508 176.600 -0.556 0.000 0.932 112 K CA -0.701 55.349 56.287 -0.395 0.000 0.812 112 K CB 2.407 34.672 32.500 -0.392 0.000 1.326 112 K HN 0.750 nan 8.250 nan 0.000 0.433 113 S N 1.228 116.488 115.700 -0.732 0.000 2.566 113 S HA 0.851 5.285 4.470 -0.060 0.000 0.298 113 S C -0.791 173.192 174.600 -1.028 0.000 1.083 113 S CA -0.666 57.129 58.200 -0.675 0.000 0.978 113 S CB 0.970 63.915 63.200 -0.424 0.000 1.073 113 S HN 0.370 nan 8.310 nan 0.000 0.491 114 F N 0.481 120.272 119.950 -0.266 0.000 2.578 114 F HA 0.496 4.986 4.527 -0.061 0.000 0.311 114 F C -0.637 175.042 175.800 -0.202 0.000 1.094 114 F CA -1.068 56.802 58.000 -0.217 0.000 0.923 114 F CB 1.273 40.188 39.000 -0.141 0.000 1.230 114 F HN 0.569 nan 8.300 nan 0.000 0.450 115 Y N 2.429 122.818 120.300 0.148 0.000 2.357 115 Y HA 0.169 4.682 4.550 -0.061 0.000 0.340 115 Y C -1.463 174.473 175.900 0.060 0.000 1.260 115 Y CA -1.420 56.727 58.100 0.078 0.000 1.425 115 Y CB 0.092 38.587 38.460 0.058 0.000 1.326 115 Y HN 0.349 nan 8.280 nan 0.000 0.580 116 P HA -0.164 nan 4.420 nan 0.000 0.218 116 P C 1.014 178.354 177.300 0.066 0.000 1.149 116 P CA 1.601 64.751 63.100 0.084 0.000 0.817 116 P CB 0.225 31.968 31.700 0.071 0.000 0.785 117 E N 0.595 120.849 120.200 0.090 0.000 2.274 117 E HA -0.168 4.145 4.350 -0.060 0.000 0.194 117 E C 1.431 178.063 176.600 0.053 0.000 0.996 117 E CA 1.092 57.524 56.400 0.054 0.000 0.840 117 E CB -0.772 28.945 29.700 0.029 0.000 0.772 117 E HN 0.372 nan 8.360 nan 0.000 0.491 118 E N 0.898 121.157 120.200 0.098 0.000 2.076 118 E HA -0.052 4.262 4.350 -0.060 0.000 0.190 118 E C 2.295 178.877 176.600 -0.030 0.000 0.979 118 E CA 0.952 57.395 56.400 0.072 0.000 0.807 118 E CB 0.126 29.939 29.700 0.189 0.000 0.761 118 E HN 0.060 nan 8.360 nan 0.000 0.454 119 V N 1.048 120.939 119.914 -0.038 0.000 2.295 119 V HA -0.246 3.838 4.120 -0.060 0.000 0.246 119 V C 2.202 178.239 176.094 -0.094 0.000 1.049 119 V CA 1.905 64.138 62.300 -0.111 0.000 1.024 119 V CB -0.412 31.335 31.823 -0.127 0.000 0.648 119 V HN 0.187 nan 8.190 nan 0.000 0.447 120 S N 0.433 116.103 115.700 -0.051 0.000 2.447 120 S HA -0.156 4.278 4.470 -0.060 0.000 0.233 120 S C 2.208 176.791 174.600 -0.028 0.000 1.006 120 S CA 1.428 59.609 58.200 -0.032 0.000 0.957 120 S CB -0.308 62.893 63.200 0.002 0.000 0.773 120 S HN 0.825 nan 8.310 nan 0.000 0.507 121 S N 1.829 117.512 115.700 -0.028 0.000 2.402 121 S HA -0.030 4.403 4.470 -0.060 0.000 0.229 121 S C 1.843 176.413 174.600 -0.049 0.000 1.021 121 S CA 0.808 58.992 58.200 -0.026 0.000 0.974 121 S CB -0.463 62.730 63.200 -0.011 0.000 0.800 121 S HN 0.458 nan 8.310 nan 0.000 0.484 122 M N 1.004 120.553 119.600 -0.085 0.000 2.132 122 M HA -0.024 4.419 4.480 -0.060 0.000 0.263 122 M C 2.285 178.529 176.300 -0.093 0.000 1.065 122 M CA 1.285 56.516 55.300 -0.115 0.000 1.122 122 M CB -0.743 31.743 32.600 -0.190 0.000 1.365 122 M HN 0.229 nan 8.290 nan 0.000 0.411 123 V N 1.006 120.872 119.914 -0.080 0.000 2.295 123 V HA -0.251 3.833 4.120 -0.060 0.000 0.246 123 V C 2.355 178.430 176.094 -0.032 0.000 1.049 123 V CA 1.663 63.932 62.300 -0.052 0.000 1.024 123 V CB -0.686 31.115 31.823 -0.037 0.000 0.648 123 V HN 0.457 nan 8.190 nan 0.000 0.447 124 L N -0.437 120.771 121.223 -0.026 0.000 2.046 124 L HA -0.177 4.127 4.340 -0.060 0.000 0.208 124 L C 2.672 179.533 176.870 -0.015 0.000 1.077 124 L CA 1.955 56.786 54.840 -0.014 0.000 0.747 124 L CB -0.927 41.127 42.059 -0.009 0.000 0.896 124 L HN 0.363 nan 8.230 nan 0.000 0.432 125 T N -0.609 113.930 114.554 -0.024 0.000 2.684 125 T HA -0.255 4.059 4.350 -0.060 0.000 0.267 125 T C 1.886 176.573 174.700 -0.021 0.000 1.036 125 T CA 1.716 63.803 62.100 -0.022 0.000 1.148 125 T CB -0.127 68.722 68.868 -0.032 0.000 0.863 125 T HN 0.092 nan 8.240 nan 0.000 0.436 126 K N 1.112 121.494 120.400 -0.031 0.000 2.009 126 K HA -0.056 4.228 4.320 -0.060 0.000 0.210 126 K C 2.153 178.746 176.600 -0.012 0.000 1.049 126 K CA 1.461 57.732 56.287 -0.027 0.000 0.929 126 K CB -0.456 32.021 32.500 -0.038 0.000 0.714 126 K HN 0.128 nan 8.250 nan 0.000 0.440 127 M N 1.135 120.730 119.600 -0.007 0.000 2.149 127 M HA -0.146 4.298 4.480 -0.060 0.000 0.261 127 M C 2.079 178.382 176.300 0.005 0.000 1.064 127 M CA 1.673 56.974 55.300 0.001 0.000 1.102 127 M CB -1.081 31.521 32.600 0.003 0.000 1.369 127 M HN 0.245 nan 8.290 nan 0.000 0.408 128 K N 0.779 121.181 120.400 0.003 0.000 2.026 128 K HA -0.174 4.110 4.320 -0.060 0.000 0.208 128 K C 1.783 178.391 176.600 0.013 0.000 1.048 128 K CA 1.574 57.865 56.287 0.007 0.000 0.929 128 K CB -0.007 32.495 32.500 0.003 0.000 0.713 128 K HN 0.395 nan 8.250 nan 0.000 0.439 129 E N 0.621 120.826 120.200 0.008 0.000 2.153 129 E HA -0.178 4.135 4.350 -0.060 0.000 0.194 129 E C 2.056 178.671 176.600 0.024 0.000 0.988 129 E CA 1.284 57.692 56.400 0.012 0.000 0.811 129 E CB -0.102 29.600 29.700 0.004 0.000 0.746 129 E HN 0.368 nan 8.360 nan 0.000 0.466 130 I N 1.072 121.655 120.570 0.021 0.000 2.179 130 I HA -0.291 3.842 4.170 -0.060 0.000 0.242 130 I C 2.567 178.718 176.117 0.058 0.000 1.088 130 I CA 1.053 62.370 61.300 0.029 0.000 1.357 130 I CB -0.387 37.619 38.000 0.011 0.000 1.051 130 I HN 0.108 nan 8.210 nan 0.000 0.409 131 A N 0.372 123.224 122.820 0.053 0.000 1.933 131 A HA -0.227 4.057 4.320 -0.060 0.000 0.218 131 A C 2.187 179.839 177.584 0.114 0.000 1.175 131 A CA 1.731 53.823 52.037 0.092 0.000 0.628 131 A CB -0.562 18.472 19.000 0.057 0.000 0.814 131 A HN 0.474 nan 8.150 nan 0.000 0.444 132 E N -0.414 119.825 120.200 0.065 0.000 2.107 132 E HA -0.023 4.290 4.350 -0.060 0.000 0.191 132 E C 2.292 178.918 176.600 0.043 0.000 0.982 132 E CA 0.734 57.160 56.400 0.043 0.000 0.809 132 E CB -0.241 29.473 29.700 0.024 0.000 0.756 132 E HN 0.621 nan 8.360 nan 0.000 0.459 133 A N 0.780 123.636 122.820 0.060 0.000 1.933 133 A HA -0.207 4.077 4.320 -0.060 0.000 0.218 133 A C 2.010 179.647 177.584 0.088 0.000 1.175 133 A CA 1.254 53.326 52.037 0.058 0.000 0.628 133 A CB -0.609 18.425 19.000 0.058 0.000 0.814 133 A HN 0.398 nan 8.150 nan 0.000 0.444 134 Y N 0.079 120.375 120.300 -0.006 0.000 2.220 134 Y HA 0.027 4.541 4.550 -0.060 0.000 0.291 134 Y C 1.762 177.661 175.900 -0.002 0.000 1.129 134 Y CA 1.605 59.702 58.100 -0.005 0.000 1.161 134 Y CB -0.151 38.304 38.460 -0.009 0.000 0.997 134 Y HN 0.175 nan 8.280 nan 0.000 0.522 135 L N -0.844 120.317 121.223 -0.104 0.000 2.375 135 L HA 0.172 4.476 4.340 -0.060 0.000 0.215 135 L C 1.879 178.669 176.870 -0.134 0.000 1.108 135 L CA 0.821 55.550 54.840 -0.185 0.000 0.830 135 L CB -0.469 41.567 42.059 -0.038 0.000 0.959 135 L HN 0.469 nan 8.230 nan 0.000 0.457 136 G N 0.907 109.659 108.800 -0.080 0.000 2.159 136 G HA2 -0.281 3.642 3.960 -0.060 0.000 0.256 136 G HA3 -0.281 3.642 3.960 -0.060 0.000 0.256 136 G C 0.217 175.096 174.900 -0.035 0.000 0.977 136 G CA 0.778 45.843 45.100 -0.057 0.000 0.652 136 G HN 0.484 nan 8.290 nan 0.000 0.531 137 K N -1.100 119.284 120.400 -0.026 0.000 2.430 137 K HA 0.738 5.022 4.320 -0.060 0.000 0.268 137 K C -0.083 176.514 176.600 -0.005 0.000 1.043 137 K CA -0.355 55.923 56.287 -0.015 0.000 0.899 137 K CB 0.657 33.147 32.500 -0.017 0.000 1.472 137 K HN 0.386 nan 8.250 nan 0.000 0.451 138 T N -0.770 113.783 114.554 -0.002 0.000 2.907 138 T HA 0.355 4.668 4.350 -0.060 0.000 0.298 138 T C 0.144 174.846 174.700 0.004 0.000 1.017 138 T CA -0.737 61.364 62.100 0.002 0.000 1.118 138 T CB 0.951 69.820 68.868 0.002 0.000 0.948 138 T HN 0.302 nan 8.240 nan 0.000 0.531 139 V N 3.231 123.150 119.914 0.008 0.000 2.483 139 V HA 0.456 4.540 4.120 -0.060 0.000 0.295 139 V C 0.655 176.753 176.094 0.007 0.000 1.035 139 V CA -0.449 61.857 62.300 0.009 0.000 0.896 139 V CB 1.648 33.480 31.823 0.015 0.000 0.986 139 V HN 1.211 nan 8.190 nan 0.000 0.447 140 T N 1.864 116.422 114.554 0.005 0.000 3.232 140 T HA 0.142 4.455 4.350 -0.060 0.000 0.259 140 T C 0.609 175.312 174.700 0.004 0.000 0.987 140 T CA -0.180 61.922 62.100 0.004 0.000 1.096 140 T CB 0.168 69.038 68.868 0.004 0.000 1.131 140 T HN 0.513 nan 8.240 nan 0.000 0.445 141 N N 2.465 121.168 118.700 0.004 0.000 2.470 141 N HA 0.599 5.303 4.740 -0.060 0.000 0.268 141 N C -0.730 174.781 175.510 0.003 0.000 1.136 141 N CA 0.068 53.119 53.050 0.003 0.000 0.961 141 N CB 1.079 39.567 38.487 0.002 0.000 1.067 141 N HN 0.501 nan 8.380 nan 0.000 0.468 142 A N 1.677 124.498 122.820 0.001 0.000 2.515 142 A HA 0.559 4.842 4.320 -0.060 0.000 0.298 142 A C -0.795 176.787 177.584 -0.003 0.000 1.059 142 A CA -0.652 51.385 52.037 0.000 0.000 0.698 142 A CB 1.277 20.277 19.000 0.001 0.000 1.289 142 A HN 0.334 nan 8.150 nan 0.000 0.404 143 V N 1.924 121.835 119.914 -0.006 0.000 2.407 143 V HA 0.481 4.565 4.120 -0.060 0.000 0.278 143 V C -0.272 175.814 176.094 -0.012 0.000 1.037 143 V CA -0.239 62.055 62.300 -0.011 0.000 0.900 143 V CB 1.331 33.145 31.823 -0.016 0.000 0.983 143 V HN 0.666 nan 8.190 nan 0.000 0.459 144 V N 4.309 124.215 119.914 -0.013 0.000 2.628 144 V HA 0.611 4.695 4.120 -0.060 0.000 0.306 144 V C 0.286 176.361 176.094 -0.032 0.000 1.045 144 V CA -0.539 61.751 62.300 -0.016 0.000 0.905 144 V CB 2.359 34.179 31.823 -0.005 0.000 0.997 144 V HN 0.981 nan 8.190 nan 0.000 0.436 145 T N 1.295 115.819 114.554 -0.050 0.000 2.945 145 T HA 0.877 5.191 4.350 -0.060 0.000 0.286 145 T C -0.460 174.154 174.700 -0.143 0.000 1.025 145 T CA -0.605 61.442 62.100 -0.088 0.000 1.039 145 T CB 1.809 70.624 68.868 -0.089 0.000 1.068 145 T HN 1.022 nan 8.240 nan 0.000 0.497 146 V N -2.456 117.321 119.914 -0.228 0.000 3.159 146 V HA 0.781 4.865 4.120 -0.060 0.000 0.308 146 V C -3.271 172.462 176.094 -0.602 0.000 1.190 146 V CA -3.241 58.775 62.300 -0.473 0.000 1.037 146 V CB 1.401 33.024 31.823 -0.334 0.000 1.060 146 V HN 0.705 nan 8.190 nan 0.000 0.437 147 P HA 0.309 nan 4.420 nan 0.000 0.269 147 P C 0.701 177.607 177.300 -0.656 0.000 1.209 147 P CA 0.541 63.108 63.100 -0.889 0.000 0.776 147 P CB 1.027 31.855 31.700 -1.454 0.000 0.876 148 A N 2.980 125.570 122.820 -0.382 0.000 2.024 148 A HA -0.214 4.070 4.320 -0.060 0.000 0.220 148 A C 1.554 179.095 177.584 -0.071 0.000 1.164 148 A CA 1.683 53.622 52.037 -0.162 0.000 0.643 148 A CB -1.677 17.288 19.000 -0.058 0.000 0.806 148 A HN 0.755 nan 8.150 nan 0.000 0.451 149 Y N -3.877 116.449 120.300 0.042 0.000 2.529 149 Y HA 0.445 4.960 4.550 -0.059 0.000 0.290 149 Y C 0.268 176.298 175.900 0.217 0.000 1.177 149 Y CA -1.679 56.478 58.100 0.096 0.000 1.305 149 Y CB -0.744 37.757 38.460 0.067 0.000 1.047 149 Y HN 0.064 nan 8.280 nan 0.000 0.522 150 F N 4.304 124.071 119.950 -0.305 0.000 2.607 150 F HA 0.045 4.536 4.527 -0.061 0.000 0.374 150 F C 0.770 176.549 175.800 -0.035 0.000 1.104 150 F CA -0.923 56.989 58.000 -0.147 0.000 1.296 150 F CB -0.083 38.803 39.000 -0.191 0.000 1.085 150 F HN 0.332 nan 8.300 nan 0.000 0.584 151 N N 1.526 120.249 118.700 0.039 0.000 2.405 151 N HA 0.078 4.782 4.740 -0.060 0.000 0.269 151 N C 0.513 176.016 175.510 -0.011 0.000 1.249 151 N CA -0.395 52.662 53.050 0.012 0.000 0.974 151 N CB 0.254 38.731 38.487 -0.016 0.000 1.204 151 N HN 0.369 nan 8.380 nan 0.000 0.565 152 D N -0.618 119.778 120.400 -0.006 0.000 2.158 152 D HA -0.121 4.482 4.640 -0.060 0.000 0.197 152 D C 1.387 177.667 176.300 -0.033 0.000 0.995 152 D CA 1.477 55.472 54.000 -0.008 0.000 0.846 152 D CB -0.382 40.416 40.800 -0.004 0.000 0.941 152 D HN 0.583 nan 8.370 nan 0.000 0.456 153 S N 0.297 115.961 115.700 -0.060 0.000 2.406 153 S HA -0.105 4.329 4.470 -0.060 0.000 0.228 153 S C 1.893 176.419 174.600 -0.124 0.000 1.020 153 S CA 0.666 58.820 58.200 -0.077 0.000 0.965 153 S CB -0.039 63.117 63.200 -0.074 0.000 0.798 153 S HN 0.357 nan 8.310 nan 0.000 0.488 154 Q N 0.662 120.333 119.800 -0.215 0.000 2.123 154 Q HA 0.116 4.420 4.340 -0.060 0.000 0.196 154 Q C 2.364 178.288 176.000 -0.127 0.000 0.958 154 Q CA 0.656 56.221 55.803 -0.397 0.000 0.841 154 Q CB -0.039 28.048 28.738 -1.086 0.000 0.915 154 Q HN 0.430 nan 8.270 nan 0.000 0.455 155 R N 0.262 120.763 120.500 0.002 0.000 2.081 155 R HA -0.172 4.131 4.340 -0.060 0.000 0.235 155 R C 2.255 178.581 176.300 0.042 0.000 1.131 155 R CA 1.353 57.512 56.100 0.098 0.000 0.960 155 R CB -0.124 30.226 30.300 0.083 0.000 0.856 155 R HN 0.115 nan 8.270 nan 0.000 0.436 156 Q N 0.771 120.573 119.800 0.004 0.000 2.119 156 Q HA -0.024 4.280 4.340 -0.060 0.000 0.201 156 Q C 1.859 177.853 176.000 -0.009 0.000 0.972 156 Q CA 1.842 57.642 55.803 -0.005 0.000 0.847 156 Q CB -0.149 28.579 28.738 -0.017 0.000 0.903 156 Q HN 0.325 nan 8.270 nan 0.000 0.433 157 A N -0.897 121.910 122.820 -0.020 0.000 1.969 157 A HA -0.117 4.167 4.320 -0.060 0.000 0.218 157 A C 2.218 179.812 177.584 0.017 0.000 1.169 157 A CA 1.772 53.799 52.037 -0.017 0.000 0.635 157 A CB -0.786 18.191 19.000 -0.039 0.000 0.810 157 A HN 0.462 nan 8.150 nan 0.000 0.445 158 T N -0.405 114.180 114.554 0.052 0.000 2.777 158 T HA -0.107 4.206 4.350 -0.060 0.000 0.266 158 T C 1.966 176.690 174.700 0.041 0.000 1.040 158 T CA 1.589 63.735 62.100 0.076 0.000 1.141 158 T CB -0.130 68.823 68.868 0.141 0.000 0.868 158 T HN 0.615 nan 8.240 nan 0.000 0.444 159 K N 0.890 121.309 120.400 0.031 0.000 2.057 159 K HA -0.160 4.124 4.320 -0.060 0.000 0.207 159 K C 1.722 178.328 176.600 0.009 0.000 1.049 159 K CA 1.590 57.887 56.287 0.017 0.000 0.931 159 K CB -0.105 32.403 32.500 0.012 0.000 0.714 159 K HN 0.102 nan 8.250 nan 0.000 0.440 160 D N 0.423 120.826 120.400 0.004 0.000 2.182 160 D HA -0.141 4.462 4.640 -0.060 0.000 0.201 160 D C 1.699 178.002 176.300 0.004 0.000 0.986 160 D CA 1.289 55.287 54.000 -0.002 0.000 0.847 160 D CB -0.164 40.627 40.800 -0.016 0.000 0.942 160 D HN 0.382 nan 8.370 nan 0.000 0.467 161 A N 0.514 123.341 122.820 0.011 0.000 1.898 161 A HA 0.007 4.290 4.320 -0.060 0.000 0.216 161 A C 2.360 179.949 177.584 0.008 0.000 1.181 161 A CA 1.984 54.029 52.037 0.013 0.000 0.620 161 A CB -1.044 17.968 19.000 0.020 0.000 0.819 161 A HN 0.300 nan 8.150 nan 0.000 0.442 162 G N -0.742 108.063 108.800 0.009 0.000 2.459 162 G HA2 -0.199 3.725 3.960 -0.060 0.000 0.217 162 G HA3 -0.199 3.725 3.960 -0.060 0.000 0.217 162 G C 1.587 176.490 174.900 0.005 0.000 1.183 162 G CA 1.709 46.812 45.100 0.006 0.000 0.776 162 G HN 0.417 nan 8.290 nan 0.000 0.552 163 T N 1.494 116.052 114.554 0.005 0.000 2.737 163 T HA -0.130 4.184 4.350 -0.060 0.000 0.269 163 T C 2.334 177.038 174.700 0.008 0.000 1.040 163 T CA 1.307 63.410 62.100 0.005 0.000 1.142 163 T CB -0.193 68.677 68.868 0.003 0.000 0.861 163 T HN 0.293 nan 8.240 nan 0.000 0.456 164 I N 0.994 121.570 120.570 0.009 0.000 2.617 164 I HA 0.008 4.142 4.170 -0.060 0.000 0.256 164 I C 2.551 178.673 176.117 0.009 0.000 1.167 164 I CA 0.589 61.898 61.300 0.014 0.000 1.469 164 I CB -0.293 37.720 38.000 0.022 0.000 1.098 164 I HN 0.148 nan 8.210 nan 0.000 0.436 165 A N 0.596 123.418 122.820 0.003 0.000 2.238 165 A HA 0.322 4.606 4.320 -0.060 0.000 0.208 165 A C 1.819 179.404 177.584 0.002 0.000 1.177 165 A CA 0.698 52.734 52.037 -0.002 0.000 0.804 165 A CB -0.749 18.248 19.000 -0.005 0.000 0.823 165 A HN 0.550 nan 8.150 nan 0.000 0.482 166 G N -1.314 107.488 108.800 0.005 0.000 2.147 166 G HA2 -0.207 3.717 3.960 -0.060 0.000 0.244 166 G HA3 -0.207 3.717 3.960 -0.060 0.000 0.244 166 G C -0.038 174.865 174.900 0.005 0.000 1.005 166 G CA 0.414 45.518 45.100 0.006 0.000 0.713 166 G HN 0.450 nan 8.290 nan 0.000 0.515 167 L N 0.109 121.334 121.223 0.004 0.000 2.331 167 L HA 0.485 4.789 4.340 -0.060 0.000 0.275 167 L C 0.430 177.302 176.870 0.004 0.000 1.022 167 L CA -0.966 53.876 54.840 0.004 0.000 0.812 167 L CB 1.646 43.706 42.059 0.003 0.000 1.257 167 L HN 0.197 nan 8.230 nan 0.000 0.435 168 N N 1.518 120.220 118.700 0.003 0.000 2.457 168 N HA 0.250 4.953 4.740 -0.060 0.000 0.250 168 N C -1.242 174.269 175.510 0.002 0.000 0.982 168 N CA -0.449 52.603 53.050 0.002 0.000 0.941 168 N CB 1.576 40.065 38.487 0.002 0.000 1.120 168 N HN 0.229 nan 8.380 nan 0.000 0.505 169 V N 6.045 125.960 119.914 0.002 0.000 2.389 169 V HA 0.105 4.189 4.120 -0.060 0.000 0.264 169 V C 1.765 177.859 176.094 0.000 0.000 1.049 169 V CA -0.277 62.024 62.300 0.001 0.000 0.932 169 V CB 0.950 32.775 31.823 0.003 0.000 1.011 169 V HN 0.666 nan 8.190 nan 0.000 0.475 170 L N 3.054 124.276 121.223 -0.002 0.000 2.156 170 L HA 0.053 4.357 4.340 -0.060 0.000 0.208 170 L C 0.932 177.800 176.870 -0.003 0.000 1.095 170 L CA 1.168 56.007 54.840 -0.003 0.000 0.770 170 L CB 0.018 42.073 42.059 -0.005 0.000 0.914 170 L HN 0.707 nan 8.230 nan 0.000 0.439 171 C N -0.870 118.427 119.300 -0.004 0.000 3.302 171 C HA 0.429 4.853 4.460 -0.060 0.000 0.347 171 C C -1.121 173.865 174.990 -0.006 0.000 1.218 171 C CA -0.999 58.017 59.018 -0.004 0.000 1.234 171 C CB 1.599 29.334 27.740 -0.007 0.000 1.551 171 C HN 0.037 nan 8.230 nan 0.000 0.501 172 I N 5.328 125.896 120.570 -0.003 0.000 2.330 172 I HA 0.479 4.613 4.170 -0.060 0.000 0.289 172 I C 0.222 176.327 176.117 -0.019 0.000 1.001 172 I CA 0.038 61.334 61.300 -0.006 0.000 1.193 172 I CB 0.929 38.937 38.000 0.013 0.000 1.345 172 I HN 0.652 nan 8.210 nan 0.000 0.461 173 I N 4.052 124.598 120.570 -0.040 0.000 2.910 173 I HA 0.594 4.728 4.170 -0.060 0.000 0.310 173 I C -0.216 175.845 176.117 -0.095 0.000 1.043 173 I CA -0.961 60.303 61.300 -0.060 0.000 1.053 173 I CB 1.778 39.739 38.000 -0.065 0.000 1.242 173 I HN 0.270 nan 8.210 nan 0.000 0.452 174 N N 2.361 120.993 118.700 -0.113 0.000 2.529 174 N HA 0.141 4.845 4.740 -0.060 0.000 0.278 174 N C 0.424 175.841 175.510 -0.155 0.000 1.146 174 N CA -0.198 52.765 53.050 -0.145 0.000 0.980 174 N CB 1.470 39.879 38.487 -0.130 0.000 1.124 174 N HN 0.705 nan 8.380 nan 0.000 0.458 175 E N 1.591 121.688 120.200 -0.171 0.000 2.058 175 E HA -0.153 4.161 4.350 -0.060 0.000 0.194 175 E C -0.832 175.704 176.600 -0.107 0.000 0.997 175 E CA 1.301 57.620 56.400 -0.135 0.000 0.801 175 E CB -0.492 29.119 29.700 -0.149 0.000 0.746 175 E HN 0.573 nan 8.360 nan 0.000 0.450 176 P HA -0.047 nan 4.420 nan 0.000 0.225 176 P C 1.012 178.228 177.300 -0.140 0.000 1.156 176 P CA 1.195 64.246 63.100 -0.083 0.000 0.787 176 P CB 0.148 31.811 31.700 -0.060 0.000 0.802 177 T N 0.356 114.773 114.554 -0.227 0.000 2.701 177 T HA -0.059 4.255 4.350 -0.060 0.000 0.263 177 T C 2.054 176.532 174.700 -0.369 0.000 1.040 177 T CA 1.702 63.529 62.100 -0.455 0.000 1.147 177 T CB -0.895 67.692 68.868 -0.469 0.000 0.865 177 T HN 0.046 nan 8.240 nan 0.000 0.426 178 A N 1.770 124.468 122.820 -0.205 0.000 1.884 178 A HA -0.103 4.181 4.320 -0.060 0.000 0.219 178 A C 2.640 180.202 177.584 -0.035 0.000 1.197 178 A CA 2.376 54.353 52.037 -0.100 0.000 0.637 178 A CB -1.309 17.654 19.000 -0.062 0.000 0.827 178 A HN 0.542 nan 8.150 nan 0.000 0.450 179 A N -0.625 122.183 122.820 -0.020 0.000 1.933 179 A HA 0.158 4.442 4.320 -0.060 0.000 0.218 179 A C 2.460 180.126 177.584 0.135 0.000 1.175 179 A CA 2.193 54.266 52.037 0.059 0.000 0.628 179 A CB -0.928 18.110 19.000 0.064 0.000 0.814 179 A HN 1.216 nan 8.150 nan 0.000 0.444 180 A N -0.689 122.159 122.820 0.047 0.000 2.066 180 A HA 0.106 4.390 4.320 -0.060 0.000 0.218 180 A C 2.020 179.697 177.584 0.154 0.000 1.157 180 A CA 1.180 53.284 52.037 0.112 0.000 0.670 180 A CB -0.457 18.570 19.000 0.045 0.000 0.804 180 A HN 0.491 nan 8.150 nan 0.000 0.453 181 I N -0.536 120.062 120.570 0.047 0.000 2.333 181 I HA -0.166 3.968 4.170 -0.060 0.000 0.246 181 I C 2.924 179.108 176.117 0.113 0.000 1.106 181 I CA 0.765 62.124 61.300 0.098 0.000 1.411 181 I CB -0.305 37.715 38.000 0.033 0.000 1.082 181 I HN 0.317 nan 8.210 nan 0.000 0.420 182 A N 0.537 123.405 122.820 0.080 0.000 1.940 182 A HA -0.291 3.993 4.320 -0.060 0.000 0.221 182 A C 1.962 179.378 177.584 -0.281 0.000 1.190 182 A CA 2.044 54.040 52.037 -0.068 0.000 0.647 182 A CB -1.182 17.645 19.000 -0.288 0.000 0.821 182 A HN 0.530 nan 8.150 nan 0.000 0.457 183 Y N -0.746 119.527 120.300 -0.045 0.000 2.490 183 Y HA 0.341 4.855 4.550 -0.060 0.000 0.281 183 Y C 1.790 177.707 175.900 0.029 0.000 1.174 183 Y CA 0.230 58.312 58.100 -0.031 0.000 1.295 183 Y CB -0.230 38.213 38.460 -0.028 0.000 1.062 183 Y HN 0.473 nan 8.280 nan 0.000 0.522 184 G N 0.844 109.744 108.800 0.166 0.000 2.305 184 G HA2 -0.306 3.618 3.960 -0.060 0.000 0.287 184 G HA3 -0.306 3.618 3.960 -0.060 0.000 0.287 184 G C 0.882 175.871 174.900 0.147 0.000 1.036 184 G CA 0.510 45.695 45.100 0.142 0.000 0.887 184 G HN 0.494 nan 8.290 nan 0.000 0.505 185 L N -0.141 121.201 121.223 0.199 0.000 2.456 185 L HA 0.011 4.314 4.340 -0.060 0.000 0.224 185 L C 2.112 179.033 176.870 0.085 0.000 1.148 185 L CA 1.526 56.460 54.840 0.158 0.000 0.825 185 L CB -0.199 41.984 42.059 0.206 0.000 0.937 185 L HN 0.486 nan 8.230 nan 0.000 0.450 186 D N -1.030 119.426 120.400 0.094 0.000 2.360 186 D HA -0.067 4.537 4.640 -0.060 0.000 0.210 186 D C 0.917 177.197 176.300 -0.034 0.000 1.047 186 D CA 0.245 54.217 54.000 -0.047 0.000 0.854 186 D CB -0.010 40.775 40.800 -0.026 0.000 0.936 186 D HN 0.143 nan 8.370 nan 0.000 0.514 187 K N 0.298 120.704 120.400 0.010 0.000 2.969 187 K HA 0.267 4.551 4.320 -0.060 0.000 0.222 187 K C -0.431 176.167 176.600 -0.003 0.000 1.172 187 K CA -0.190 56.101 56.287 0.006 0.000 1.192 187 K CB 0.406 32.923 32.500 0.029 0.000 1.111 187 K HN -0.072 nan 8.250 nan 0.000 0.457 188 K N 0.588 120.974 120.400 -0.023 0.000 2.397 188 K HA 0.316 4.600 4.320 -0.060 0.000 0.253 188 K C -0.743 175.831 176.600 -0.043 0.000 0.932 188 K CA -0.704 55.567 56.287 -0.027 0.000 0.795 188 K CB 2.673 35.156 32.500 -0.029 0.000 1.159 188 K HN -0.156 nan 8.250 nan 0.000 0.424 189 V N 2.458 122.351 119.914 -0.035 0.000 2.686 189 V HA 0.663 4.747 4.120 -0.060 0.000 0.295 189 V C 0.745 176.809 176.094 -0.049 0.000 1.055 189 V CA 0.551 62.828 62.300 -0.039 0.000 1.050 189 V CB 0.669 32.476 31.823 -0.027 0.000 0.984 189 V HN 1.015 nan 8.190 nan 0.000 0.482 190 G N 3.000 111.767 108.800 -0.054 0.000 2.371 190 G HA2 0.434 4.358 3.960 -0.060 0.000 0.663 190 G HA3 0.434 4.358 3.960 -0.060 0.000 0.663 190 G C -0.264 174.589 174.900 -0.077 0.000 1.311 190 G CA -0.305 44.758 45.100 -0.061 0.000 0.985 190 G HN 1.400 nan 8.290 nan 0.000 0.566 191 A N -0.116 122.657 122.820 -0.078 0.000 2.614 191 A HA 0.464 4.748 4.320 -0.060 0.000 0.231 191 A C 1.071 178.586 177.584 -0.115 0.000 1.076 191 A CA 1.352 53.340 52.037 -0.082 0.000 0.767 191 A CB -0.192 18.767 19.000 -0.069 0.000 1.012 191 A HN 1.946 nan 8.150 nan 0.000 0.512 192 E N 1.197 121.345 120.200 -0.087 0.000 2.437 192 E HA 0.200 4.514 4.350 -0.060 0.000 0.263 192 E C -0.428 176.095 176.600 -0.128 0.000 1.030 192 E CA 0.213 56.561 56.400 -0.087 0.000 0.934 192 E CB 0.388 30.065 29.700 -0.039 0.000 0.943 192 E HN 0.536 nan 8.360 nan 0.000 0.444 193 R N 3.033 123.465 120.500 -0.112 0.000 2.494 193 R HA 0.288 4.592 4.340 -0.060 0.000 0.305 193 R C -0.884 175.491 176.300 0.125 0.000 0.959 193 R CA -0.730 55.307 56.100 -0.105 0.000 0.864 193 R CB 1.301 31.525 30.300 -0.128 0.000 1.159 193 R HN 0.603 nan 8.270 nan 0.000 0.446 194 N N 1.188 120.130 118.700 0.402 0.000 2.419 194 N HA 0.257 4.961 4.740 -0.060 0.000 0.264 194 N C -1.091 174.528 175.510 0.182 0.000 1.031 194 N CA -0.404 52.796 53.050 0.249 0.000 0.951 194 N CB 1.660 40.257 38.487 0.183 0.000 1.101 194 N HN 0.119 nan 8.380 nan 0.000 0.488 195 V N 3.036 123.026 119.914 0.128 0.000 2.540 195 V HA 0.374 4.458 4.120 -0.060 0.000 0.302 195 V C -0.355 175.778 176.094 0.065 0.000 1.035 195 V CA -0.838 61.513 62.300 0.084 0.000 0.873 195 V CB 1.694 33.586 31.823 0.116 0.000 0.992 195 V HN 0.510 nan 8.190 nan 0.000 0.428 196 L N 5.817 127.050 121.223 0.017 0.000 2.296 196 L HA 0.605 4.908 4.340 -0.060 0.000 0.286 196 L C -0.732 176.161 176.870 0.039 0.000 1.023 196 L CA -0.273 54.594 54.840 0.045 0.000 0.812 196 L CB 0.972 43.067 42.059 0.059 0.000 1.223 196 L HN 0.470 nan 8.230 nan 0.000 0.421 197 I N 5.593 126.201 120.570 0.064 0.000 2.307 197 I HA 0.176 4.309 4.170 -0.060 0.000 0.289 197 I C -0.632 175.563 176.117 0.129 0.000 1.021 197 I CA -0.170 61.172 61.300 0.070 0.000 1.224 197 I CB 0.857 38.874 38.000 0.028 0.000 1.376 197 I HN 0.522 nan 8.210 nan 0.000 0.470 198 F N 6.693 126.663 119.950 0.033 0.000 2.361 198 F HA 0.362 4.848 4.527 -0.069 0.000 0.364 198 F C -0.118 175.770 175.800 0.146 0.000 1.120 198 F CA -0.295 57.774 58.000 0.115 0.000 1.102 198 F CB 0.553 39.639 39.000 0.144 0.000 1.183 198 F HN 0.389 nan 8.300 nan 0.000 0.476 199 D N 7.005 127.391 120.400 -0.024 0.000 2.505 199 D HA 0.257 4.861 4.640 -0.060 0.000 0.250 199 D C -1.914 174.461 176.300 0.124 0.000 1.164 199 D CA -0.379 53.662 54.000 0.067 0.000 0.870 199 D CB 1.480 42.291 40.800 0.019 0.000 1.160 199 D HN 0.521 nan 8.370 nan 0.000 0.549 200 L N 4.734 126.070 121.223 0.189 0.000 2.401 200 L HA 0.692 4.995 4.340 -0.060 0.000 0.263 200 L C 0.477 177.451 176.870 0.174 0.000 1.004 200 L CA -0.260 54.708 54.840 0.214 0.000 0.881 200 L CB 1.267 43.429 42.059 0.173 0.000 1.219 200 L HN 0.462 nan 8.230 nan 0.000 0.441 201 G N 2.131 111.021 108.800 0.149 0.000 3.137 201 G HA2 0.392 4.315 3.960 -0.060 0.000 0.163 201 G HA3 0.392 4.315 3.960 -0.060 0.000 0.163 201 G C 0.642 175.618 174.900 0.128 0.000 1.602 201 G CA 0.185 45.367 45.100 0.136 0.000 1.067 201 G HN 0.658 nan 8.290 nan 0.000 0.568 202 G N -1.545 107.342 108.800 0.144 0.000 2.784 202 G HA2 0.379 4.303 3.960 -0.060 0.000 0.208 202 G HA3 0.379 4.303 3.960 -0.060 0.000 0.208 202 G C 1.067 176.023 174.900 0.092 0.000 1.120 202 G CA 1.275 46.457 45.100 0.137 0.000 0.774 202 G HN 1.028 nan 8.290 nan 0.000 0.528 203 G N -0.385 108.481 108.800 0.111 0.000 2.797 203 G HA2 0.375 4.298 3.960 -0.060 0.000 0.209 203 G HA3 0.375 4.298 3.960 -0.060 0.000 0.209 203 G C 0.393 175.346 174.900 0.088 0.000 1.080 203 G CA 0.957 46.125 45.100 0.113 0.000 0.897 203 G HN 0.682 nan 8.290 nan 0.000 0.641 204 T N -2.065 112.544 114.554 0.092 0.000 2.903 204 T HA 0.677 4.991 4.350 -0.060 0.000 0.299 204 T C -1.778 173.018 174.700 0.160 0.000 1.093 204 T CA -0.905 61.250 62.100 0.092 0.000 1.002 204 T CB 2.695 71.615 68.868 0.086 0.000 1.127 204 T HN 0.148 nan 8.240 nan 0.000 0.488 205 F N 1.824 121.748 119.950 -0.043 0.000 2.477 205 F HA 0.642 5.139 4.527 -0.051 0.000 0.335 205 F C -1.496 174.241 175.800 -0.105 0.000 1.130 205 F CA -1.536 56.409 58.000 -0.093 0.000 0.948 205 F CB 1.473 40.417 39.000 -0.095 0.000 1.154 205 F HN 0.646 nan 8.300 nan 0.000 0.439 206 D N 5.716 125.832 120.400 -0.473 0.000 2.629 206 D HA 0.410 5.014 4.640 -0.060 0.000 0.250 206 D C -1.177 174.745 176.300 -0.631 0.000 1.126 206 D CA -0.185 53.529 54.000 -0.476 0.000 0.852 206 D CB 2.952 43.673 40.800 -0.132 0.000 1.335 206 D HN 0.244 nan 8.370 nan 0.000 0.518 207 V N 1.931 121.486 119.914 -0.598 0.000 2.409 207 V HA 0.419 4.503 4.120 -0.060 0.000 0.291 207 V C -0.208 175.802 176.094 -0.141 0.000 1.020 207 V CA -0.342 61.758 62.300 -0.334 0.000 0.848 207 V CB 1.678 33.317 31.823 -0.307 0.000 0.990 207 V HN 0.505 nan 8.190 nan 0.000 0.430 208 S N 5.736 121.406 115.700 -0.050 0.000 2.526 208 S HA 0.723 5.157 4.470 -0.060 0.000 0.293 208 S C -0.606 174.017 174.600 0.038 0.000 1.092 208 S CA -0.556 57.642 58.200 -0.003 0.000 0.980 208 S CB 1.963 65.161 63.200 -0.003 0.000 1.048 208 S HN 0.507 nan 8.310 nan 0.000 0.483 209 I N 2.812 123.415 120.570 0.056 0.000 2.412 209 I HA 0.494 4.627 4.170 -0.060 0.000 0.296 209 I C -1.004 175.166 176.117 0.087 0.000 0.987 209 I CA -0.714 60.634 61.300 0.080 0.000 1.180 209 I CB 1.240 39.294 38.000 0.091 0.000 1.340 209 I HN 0.352 nan 8.210 nan 0.000 0.455 210 L N 4.768 126.058 121.223 0.112 0.000 2.408 210 L HA 0.528 4.832 4.340 -0.060 0.000 0.268 210 L C -0.338 176.624 176.870 0.154 0.000 0.986 210 L CA -0.640 54.292 54.840 0.153 0.000 0.820 210 L CB 2.127 44.315 42.059 0.216 0.000 1.303 210 L HN 0.429 nan 8.230 nan 0.000 0.411 211 T N 3.353 117.987 114.554 0.132 0.000 2.875 211 T HA 0.676 4.990 4.350 -0.060 0.000 0.284 211 T C -0.242 174.466 174.700 0.014 0.000 0.995 211 T CA -0.130 62.017 62.100 0.077 0.000 1.060 211 T CB 0.817 69.716 68.868 0.052 0.000 0.967 211 T HN 0.314 nan 8.240 nan 0.000 0.476 212 I N 2.927 123.450 120.570 -0.078 0.000 2.468 212 I HA 0.482 4.616 4.170 -0.060 0.000 0.285 212 I C -0.237 175.755 176.117 -0.207 0.000 1.039 212 I CA -0.602 60.531 61.300 -0.277 0.000 1.074 212 I CB 1.821 39.605 38.000 -0.360 0.000 1.228 212 I HN 0.526 nan 8.210 nan 0.000 0.436 213 E N 5.287 125.364 120.200 -0.206 0.000 2.278 213 E HA 0.275 4.589 4.350 -0.060 0.000 0.272 213 E C -1.187 175.329 176.600 -0.140 0.000 0.890 213 E CA -0.455 55.858 56.400 -0.144 0.000 0.770 213 E CB 1.284 30.929 29.700 -0.091 0.000 1.212 213 E HN 0.616 nan 8.360 nan 0.000 0.415 214 D N 3.083 123.411 120.400 -0.120 0.000 2.870 214 D HA -0.192 4.411 4.640 -0.060 0.000 0.228 214 D C 0.664 176.894 176.300 -0.116 0.000 1.147 214 D CA 1.876 55.818 54.000 -0.096 0.000 0.757 214 D CB -1.341 39.419 40.800 -0.067 0.000 1.091 214 D HN 0.945 nan 8.370 nan 0.000 0.429 215 G N -1.428 107.262 108.800 -0.183 0.000 2.162 215 G HA2 -0.298 3.626 3.960 -0.060 0.000 0.260 215 G HA3 -0.298 3.626 3.960 -0.060 0.000 0.260 215 G C 0.228 174.962 174.900 -0.276 0.000 0.976 215 G CA 0.305 45.275 45.100 -0.217 0.000 0.655 215 G HN 0.494 nan 8.290 nan 0.000 0.533 216 I N 0.401 120.804 120.570 -0.279 0.000 2.359 216 I HA 0.586 4.719 4.170 -0.060 0.000 0.294 216 I C 0.077 176.018 176.117 -0.293 0.000 0.987 216 I CA -1.275 59.916 61.300 -0.182 0.000 1.225 216 I CB 0.876 38.831 38.000 -0.075 0.000 1.366 216 I HN -0.040 nan 8.210 nan 0.000 0.466 217 F N 3.836 123.790 119.950 0.008 0.000 2.443 217 F HA 0.440 4.931 4.527 -0.060 0.000 0.335 217 F C 0.568 176.376 175.800 0.013 0.000 1.104 217 F CA -0.458 57.549 58.000 0.011 0.000 1.013 217 F CB 1.675 40.681 39.000 0.011 0.000 1.136 217 F HN 0.462 nan 8.300 nan 0.000 0.470 218 E N 2.003 122.323 120.200 0.199 0.000 2.293 218 E HA 0.517 4.830 4.350 -0.060 0.000 0.270 218 E C -1.719 174.960 176.600 0.131 0.000 0.879 218 E CA -0.817 55.662 56.400 0.132 0.000 0.756 218 E CB 2.277 32.024 29.700 0.080 0.000 1.208 218 E HN 0.380 nan 8.360 nan 0.000 0.428 219 V N 5.759 125.731 119.914 0.095 0.000 2.389 219 V HA 0.101 4.185 4.120 -0.060 0.000 0.264 219 V C 1.022 177.157 176.094 0.068 0.000 1.049 219 V CA -0.346 62.000 62.300 0.077 0.000 0.932 219 V CB 0.904 32.761 31.823 0.056 0.000 1.011 219 V HN 0.654 nan 8.190 nan 0.000 0.475 220 K N 2.738 123.180 120.400 0.070 0.000 2.116 220 K HA 0.096 4.380 4.320 -0.060 0.000 0.203 220 K C 0.817 177.449 176.600 0.053 0.000 1.052 220 K CA 0.892 57.215 56.287 0.060 0.000 0.952 220 K CB 0.228 32.767 32.500 0.065 0.000 0.729 220 K HN 0.818 nan 8.250 nan 0.000 0.446 221 S N -0.643 115.088 115.700 0.052 0.000 2.552 221 S HA 0.445 4.879 4.470 -0.060 0.000 0.272 221 S C -0.655 173.966 174.600 0.033 0.000 1.150 221 S CA -0.823 57.402 58.200 0.042 0.000 0.849 221 S CB 2.032 65.257 63.200 0.041 0.000 1.113 221 S HN 0.142 nan 8.310 nan 0.000 0.458 222 T N -1.125 113.442 114.554 0.021 0.000 2.903 222 T HA 0.959 5.272 4.350 -0.060 0.000 0.299 222 T C -0.309 174.364 174.700 -0.045 0.000 1.093 222 T CA -0.321 61.778 62.100 -0.002 0.000 1.002 222 T CB 1.228 70.121 68.868 0.043 0.000 1.127 222 T HN 2.111 nan 8.240 nan 0.000 0.488 223 A N 0.122 122.875 122.820 -0.112 0.000 2.557 223 A HA 1.065 5.349 4.320 -0.060 0.000 0.292 223 A C 0.159 177.565 177.584 -0.297 0.000 1.139 223 A CA -0.164 51.780 52.037 -0.156 0.000 0.665 223 A CB 0.930 19.866 19.000 -0.108 0.000 1.285 223 A HN 2.452 nan 8.150 nan 0.000 0.433 224 G N -0.730 107.905 108.800 -0.275 0.000 2.260 224 G HA2 0.455 4.379 3.960 -0.060 0.000 0.250 224 G HA3 0.455 4.379 3.960 -0.060 0.000 0.250 224 G C -2.114 172.724 174.900 -0.103 0.000 1.340 224 G CA 0.281 45.161 45.100 -0.366 0.000 1.056 224 G HN 1.368 nan 8.290 nan 0.000 0.471 225 D N -0.336 120.050 120.400 -0.023 0.000 2.613 225 D HA 0.487 5.091 4.640 -0.060 0.000 0.230 225 D C 1.449 177.748 176.300 -0.003 0.000 1.365 225 D CA 0.494 54.520 54.000 0.044 0.000 0.976 225 D CB 1.235 42.136 40.800 0.170 0.000 1.415 225 D HN 0.746 nan 8.370 nan 0.000 0.589 226 T N -0.050 114.430 114.554 -0.123 0.000 3.098 226 T HA -0.058 4.255 4.350 -0.060 0.000 0.266 226 T C 0.676 175.118 174.700 -0.430 0.000 1.145 226 T CA 0.881 62.819 62.100 -0.270 0.000 1.092 226 T CB -0.182 68.474 68.868 -0.353 0.000 0.908 226 T HN 0.445 nan 8.240 nan 0.000 0.526 227 H N 0.178 119.283 119.070 0.059 0.000 2.674 227 H HA 0.456 4.974 4.556 -0.063 0.000 0.235 227 H C -0.662 174.698 175.328 0.054 0.000 1.330 227 H CA -0.494 55.592 56.048 0.064 0.000 1.052 227 H CB 0.352 30.144 29.762 0.050 0.000 1.954 227 H HN 0.276 nan 8.280 nan 0.000 0.566 228 L N 0.834 122.130 121.223 0.122 0.000 2.439 228 L HA 0.678 4.982 4.340 -0.060 0.000 0.270 228 L C -0.731 176.140 176.870 0.002 0.000 0.972 228 L CA -0.183 54.696 54.840 0.064 0.000 0.836 228 L CB 1.844 43.974 42.059 0.118 0.000 1.255 228 L HN 0.517 nan 8.230 nan 0.000 0.404 229 G N 1.817 110.509 108.800 -0.180 0.000 2.489 229 G HA2 0.332 4.256 3.960 -0.060 0.000 0.305 229 G HA3 0.332 4.256 3.960 -0.060 0.000 0.305 229 G C 0.456 174.956 174.900 -0.666 0.000 1.311 229 G CA 0.016 44.969 45.100 -0.245 0.000 0.813 229 G HN 0.693 nan 8.290 nan 0.000 0.480 230 G N -0.460 108.104 108.800 -0.393 0.000 2.517 230 G HA2 -0.210 3.714 3.960 -0.060 0.000 0.222 230 G HA3 -0.210 3.714 3.960 -0.060 0.000 0.222 230 G C 1.326 176.108 174.900 -0.197 0.000 1.109 230 G CA 1.955 46.895 45.100 -0.267 0.000 0.746 230 G HN 0.827 nan 8.290 nan 0.000 0.576 231 E N 0.844 120.966 120.200 -0.129 0.000 2.160 231 E HA -0.137 4.177 4.350 -0.060 0.000 0.195 231 E C 1.838 178.395 176.600 -0.071 0.000 0.991 231 E CA 1.602 57.983 56.400 -0.032 0.000 0.810 231 E CB -0.169 29.550 29.700 0.033 0.000 0.742 231 E HN 0.456 nan 8.360 nan 0.000 0.466 232 D N -0.454 119.805 120.400 -0.234 0.000 2.149 232 D HA -0.118 4.486 4.640 -0.060 0.000 0.201 232 D C 1.637 177.949 176.300 0.020 0.000 0.972 232 D CA 0.780 54.697 54.000 -0.137 0.000 0.835 232 D CB -0.200 40.517 40.800 -0.138 0.000 0.966 232 D HN 0.294 nan 8.370 nan 0.000 0.476 233 F N 2.233 122.244 119.950 0.102 0.000 2.134 233 F HA -0.093 4.392 4.527 -0.070 0.000 0.299 233 F C 2.088 178.016 175.800 0.214 0.000 1.097 233 F CA 0.373 58.441 58.000 0.114 0.000 1.264 233 F CB -1.228 37.932 39.000 0.267 0.000 1.001 233 F HN -0.157 nan 8.300 nan 0.000 0.479 234 D N 0.385 120.996 120.400 0.352 0.000 2.133 234 D HA -0.201 4.403 4.640 -0.060 0.000 0.192 234 D C 1.903 178.315 176.300 0.187 0.000 1.001 234 D CA 1.460 55.610 54.000 0.250 0.000 0.844 234 D CB -0.629 40.268 40.800 0.161 0.000 0.944 234 D HN 0.195 nan 8.370 nan 0.000 0.447 235 N N 0.312 119.087 118.700 0.125 0.000 2.142 235 N HA -0.076 4.628 4.740 -0.060 0.000 0.186 235 N C 1.737 177.297 175.510 0.083 0.000 1.023 235 N CA 0.562 53.662 53.050 0.083 0.000 0.852 235 N CB -0.092 38.419 38.487 0.040 0.000 0.998 235 N HN 0.133 nan 8.380 nan 0.000 0.424 236 R N 0.478 121.030 120.500 0.087 0.000 2.120 236 R HA 0.018 4.322 4.340 -0.060 0.000 0.234 236 R C 2.111 178.439 176.300 0.046 0.000 1.123 236 R CA 0.761 56.881 56.100 0.034 0.000 0.975 236 R CB -0.433 29.853 30.300 -0.023 0.000 0.866 236 R HN 0.404 nan 8.270 nan 0.000 0.446 237 M N -0.147 119.534 119.600 0.135 0.000 2.099 237 M HA -0.136 4.308 4.480 -0.060 0.000 0.262 237 M C 2.351 178.772 176.300 0.203 0.000 1.067 237 M CA 1.342 56.742 55.300 0.168 0.000 1.124 237 M CB -0.383 32.423 32.600 0.343 0.000 1.353 237 M HN -0.134 nan 8.290 nan 0.000 0.410 238 V N 1.556 121.601 119.914 0.218 0.000 2.214 238 V HA -0.349 3.735 4.120 -0.060 0.000 0.247 238 V C 1.708 177.886 176.094 0.140 0.000 1.051 238 V CA 2.631 65.055 62.300 0.207 0.000 1.003 238 V CB -1.278 30.614 31.823 0.115 0.000 0.635 238 V HN 0.525 nan 8.190 nan 0.000 0.447 239 N N -0.622 118.121 118.700 0.071 0.000 2.137 239 N HA -0.272 4.432 4.740 -0.060 0.000 0.190 239 N C 1.801 177.328 175.510 0.027 0.000 1.017 239 N CA 1.539 54.608 53.050 0.033 0.000 0.859 239 N CB -0.465 38.029 38.487 0.012 0.000 1.002 239 N HN 0.686 nan 8.380 nan 0.000 0.428 240 H N -0.120 118.880 119.070 -0.118 0.000 2.321 240 H HA -0.163 4.359 4.556 -0.056 0.000 0.295 240 H C 1.243 176.467 175.328 -0.174 0.000 1.102 240 H CA 1.860 57.765 56.048 -0.239 0.000 1.266 240 H CB -0.253 29.232 29.762 -0.462 0.000 1.363 240 H HN 0.222 nan 8.280 nan 0.000 0.492 241 F N -0.660 119.316 119.950 0.043 0.000 2.387 241 F HA 0.099 4.595 4.527 -0.051 0.000 0.294 241 F C 2.491 178.231 175.800 -0.100 0.000 1.093 241 F CA 0.337 58.348 58.000 0.019 0.000 1.420 241 F CB -0.437 38.685 39.000 0.204 0.000 1.086 241 F HN 0.158 nan 8.300 nan 0.000 0.531 242 I N -0.008 120.595 120.570 0.055 0.000 2.248 242 I HA -0.368 3.766 4.170 -0.060 0.000 0.248 242 I C 2.530 178.654 176.117 0.011 0.000 1.107 242 I CA 1.408 62.681 61.300 -0.045 0.000 1.373 242 I CB -0.474 37.487 38.000 -0.065 0.000 1.055 242 I HN 0.127 nan 8.210 nan 0.000 0.418 243 A N -0.072 122.753 122.820 0.007 0.000 1.874 243 A HA -0.217 4.067 4.320 -0.060 0.000 0.214 243 A C 2.269 179.870 177.584 0.027 0.000 1.189 243 A CA 1.498 53.537 52.037 0.004 0.000 0.615 243 A CB -0.544 18.441 19.000 -0.024 0.000 0.830 243 A HN 0.459 nan 8.150 nan 0.000 0.443 244 E N -0.988 119.229 120.200 0.029 0.000 2.038 244 E HA -0.240 4.074 4.350 -0.060 0.000 0.195 244 E C 1.791 178.488 176.600 0.162 0.000 1.000 244 E CA 1.528 57.990 56.400 0.103 0.000 0.803 244 E CB -0.345 29.488 29.700 0.221 0.000 0.750 244 E HN 0.533 nan 8.360 nan 0.000 0.448 245 F N 1.560 121.502 119.950 -0.014 0.000 2.120 245 F HA -0.248 4.242 4.527 -0.062 0.000 0.300 245 F C 2.380 178.237 175.800 0.095 0.000 1.095 245 F CA 2.146 60.131 58.000 -0.026 0.000 1.249 245 F CB -0.077 38.695 39.000 -0.379 0.000 0.995 245 F HN -0.057 nan 8.300 nan 0.000 0.480 246 K N -0.084 120.446 120.400 0.217 0.000 2.057 246 K HA -0.203 4.081 4.320 -0.060 0.000 0.207 246 K C 2.305 178.931 176.600 0.044 0.000 1.049 246 K CA 1.509 57.877 56.287 0.136 0.000 0.931 246 K CB -0.122 32.432 32.500 0.089 0.000 0.714 246 K HN 0.176 nan 8.250 nan 0.000 0.440 247 R N 0.369 120.879 120.500 0.018 0.000 2.075 247 R HA -0.078 4.226 4.340 -0.060 0.000 0.232 247 R C 2.336 178.585 176.300 -0.084 0.000 1.126 247 R CA 1.555 57.643 56.100 -0.019 0.000 0.963 247 R CB -0.034 30.262 30.300 -0.007 0.000 0.858 247 R HN 0.094 nan 8.270 nan 0.000 0.435 248 K N -0.794 119.513 120.400 -0.156 0.000 2.103 248 K HA -0.109 4.175 4.320 -0.060 0.000 0.204 248 K C 0.860 177.114 176.600 -0.577 0.000 1.052 248 K CA 1.466 57.520 56.287 -0.389 0.000 0.945 248 K CB 0.193 32.401 32.500 -0.486 0.000 0.722 248 K HN 0.338 nan 8.250 nan 0.000 0.443 249 H N -0.987 117.953 119.070 -0.217 0.000 2.986 249 H HA 0.273 4.792 4.556 -0.061 0.000 0.267 249 H C -0.558 174.728 175.328 -0.069 0.000 1.072 249 H CA -0.202 55.721 56.048 -0.208 0.000 1.202 249 H CB 0.871 30.355 29.762 -0.464 0.000 1.535 249 H HN -0.014 nan 8.280 nan 0.000 0.522 250 K N 1.133 121.565 120.400 0.054 0.000 3.150 250 K HA -0.201 4.083 4.320 -0.060 0.000 0.267 250 K C -0.932 175.749 176.600 0.134 0.000 1.028 250 K CA 0.596 56.928 56.287 0.075 0.000 0.753 250 K CB -1.147 31.381 32.500 0.047 0.000 1.288 250 K HN 0.391 nan 8.250 nan 0.000 0.473 251 K N 0.638 121.159 120.400 0.202 0.000 2.468 251 K HA 0.217 4.501 4.320 -0.060 0.000 0.252 251 K C -1.208 175.516 176.600 0.208 0.000 0.932 251 K CA -0.970 55.489 56.287 0.287 0.000 0.794 251 K CB 1.839 34.655 32.500 0.526 0.000 1.241 251 K HN 0.005 nan 8.250 nan 0.000 0.428 252 D N 2.958 123.401 120.400 0.072 0.000 2.359 252 D HA 0.163 4.767 4.640 -0.060 0.000 0.230 252 D C 0.592 176.654 176.300 -0.396 0.000 1.118 252 D CA -0.625 53.327 54.000 -0.081 0.000 0.844 252 D CB 0.750 41.525 40.800 -0.042 0.000 1.059 252 D HN 0.555 nan 8.370 nan 0.000 0.493 253 I N 0.865 121.107 120.570 -0.547 0.000 3.684 253 I HA 0.134 4.268 4.170 -0.060 0.000 0.304 253 I C 1.575 177.394 176.117 -0.498 0.000 1.278 253 I CA -0.012 60.732 61.300 -0.927 0.000 1.272 253 I CB 0.236 37.631 38.000 -1.008 0.000 1.029 253 I HN 0.129 nan 8.210 nan 0.000 0.458 254 S N 1.174 116.693 115.700 -0.302 0.000 2.399 254 S HA -0.128 4.306 4.470 -0.060 0.000 0.231 254 S C 1.934 176.455 174.600 -0.132 0.000 1.022 254 S CA 1.323 59.418 58.200 -0.174 0.000 0.983 254 S CB -0.244 62.888 63.200 -0.113 0.000 0.803 254 S HN 0.520 nan 8.310 nan 0.000 0.480 255 E N 1.693 121.817 120.200 -0.128 0.000 2.153 255 E HA 0.012 4.325 4.350 -0.060 0.000 0.194 255 E C 0.817 177.386 176.600 -0.052 0.000 0.988 255 E CA 0.328 56.692 56.400 -0.061 0.000 0.811 255 E CB -0.482 29.209 29.700 -0.015 0.000 0.746 255 E HN 0.416 nan 8.360 nan 0.000 0.466 256 N N 1.540 120.177 118.700 -0.105 0.000 2.401 256 N HA -0.015 4.689 4.740 -0.060 0.000 0.255 256 N C 0.730 176.212 175.510 -0.047 0.000 1.110 256 N CA 0.090 53.114 53.050 -0.044 0.000 0.949 256 N CB 0.579 39.053 38.487 -0.022 0.000 1.110 256 N HN 0.017 nan 8.380 nan 0.000 0.490 257 K N 2.762 123.159 120.400 -0.005 0.000 2.062 257 K HA -0.135 4.149 4.320 -0.060 0.000 0.205 257 K C 1.832 178.435 176.600 0.006 0.000 1.051 257 K CA 0.869 57.156 56.287 0.001 0.000 0.941 257 K CB 0.130 32.644 32.500 0.023 0.000 0.719 257 K HN 0.494 nan 8.250 nan 0.000 0.440 258 R N 1.050 121.562 120.500 0.020 0.000 2.096 258 R HA -0.107 4.196 4.340 -0.060 0.000 0.235 258 R C 2.102 178.400 176.300 -0.003 0.000 1.127 258 R CA 1.483 57.595 56.100 0.020 0.000 0.968 258 R CB -0.234 30.086 30.300 0.033 0.000 0.861 258 R HN 0.137 nan 8.270 nan 0.000 0.440 259 A N 0.282 123.091 122.820 -0.017 0.000 1.930 259 A HA -0.059 4.225 4.320 -0.060 0.000 0.217 259 A C 2.233 179.747 177.584 -0.117 0.000 1.175 259 A CA 1.559 53.550 52.037 -0.076 0.000 0.627 259 A CB -0.390 18.535 19.000 -0.125 0.000 0.815 259 A HN 0.227 nan 8.150 nan 0.000 0.443 260 V N -0.138 119.714 119.914 -0.103 0.000 2.379 260 V HA -0.205 3.879 4.120 -0.060 0.000 0.245 260 V C 2.565 178.636 176.094 -0.038 0.000 1.044 260 V CA 1.944 64.192 62.300 -0.086 0.000 1.036 260 V CB -0.839 30.940 31.823 -0.074 0.000 0.664 260 V HN 0.491 nan 8.190 nan 0.000 0.453 261 R N 0.107 120.594 120.500 -0.021 0.000 2.073 261 R HA -0.120 4.183 4.340 -0.060 0.000 0.234 261 R C 2.581 178.875 176.300 -0.010 0.000 1.134 261 R CA 1.553 57.650 56.100 -0.005 0.000 0.952 261 R CB -0.368 29.938 30.300 0.011 0.000 0.850 261 R HN 0.483 nan 8.270 nan 0.000 0.433 262 R N 0.409 120.898 120.500 -0.018 0.000 2.091 262 R HA -0.161 4.143 4.340 -0.060 0.000 0.238 262 R C 2.295 178.583 176.300 -0.020 0.000 1.136 262 R CA 1.222 57.310 56.100 -0.020 0.000 0.959 262 R CB -0.512 29.775 30.300 -0.021 0.000 0.856 262 R HN 0.124 nan 8.270 nan 0.000 0.437 263 L N 1.171 122.379 121.223 -0.026 0.000 2.093 263 L HA -0.108 4.196 4.340 -0.060 0.000 0.208 263 L C 2.388 179.286 176.870 0.047 0.000 1.085 263 L CA 1.575 56.418 54.840 0.005 0.000 0.755 263 L CB -0.397 41.654 42.059 -0.014 0.000 0.904 263 L HN 0.006 nan 8.230 nan 0.000 0.435 264 R N -1.256 119.266 120.500 0.036 0.000 2.083 264 R HA -0.178 4.126 4.340 -0.060 0.000 0.237 264 R C 2.043 178.369 176.300 0.043 0.000 1.137 264 R CA 2.161 58.293 56.100 0.053 0.000 0.951 264 R CB -0.410 29.910 30.300 0.033 0.000 0.851 264 R HN 0.414 nan 8.270 nan 0.000 0.434 265 T N 0.603 115.165 114.554 0.012 0.000 2.652 265 T HA -0.170 4.144 4.350 -0.060 0.000 0.267 265 T C 1.834 176.534 174.700 -0.000 0.000 1.039 265 T CA 1.440 63.539 62.100 -0.002 0.000 1.153 265 T CB -0.470 68.385 68.868 -0.022 0.000 0.863 265 T HN 0.465 nan 8.240 nan 0.000 0.428 266 A N 0.793 123.607 122.820 -0.010 0.000 1.896 266 A HA -0.246 4.038 4.320 -0.060 0.000 0.220 266 A C 2.744 180.325 177.584 -0.004 0.000 1.206 266 A CA 2.104 54.122 52.037 -0.033 0.000 0.647 266 A CB -1.521 17.446 19.000 -0.056 0.000 0.828 266 A HN 0.651 nan 8.150 nan 0.000 0.455 267 C N -1.275 118.060 119.300 0.059 0.000 2.429 267 C HA -0.063 4.361 4.460 -0.060 0.000 0.277 267 C C 2.696 177.743 174.990 0.094 0.000 1.262 267 C CA 1.131 60.230 59.018 0.135 0.000 1.733 267 C CB -1.123 26.753 27.740 0.226 0.000 2.010 267 C HN 0.732 nan 8.230 nan 0.000 0.483 268 E N 0.645 120.889 120.200 0.072 0.000 2.106 268 E HA -0.211 4.103 4.350 -0.060 0.000 0.192 268 E C 2.424 179.036 176.600 0.020 0.000 0.984 268 E CA 0.855 57.294 56.400 0.065 0.000 0.806 268 E CB -0.225 29.514 29.700 0.065 0.000 0.750 268 E HN 0.569 nan 8.360 nan 0.000 0.458 269 R N 0.090 120.591 120.500 0.002 0.000 2.081 269 R HA -0.120 4.184 4.340 -0.060 0.000 0.235 269 R C 2.220 178.494 176.300 -0.043 0.000 1.131 269 R CA 1.393 57.480 56.100 -0.021 0.000 0.960 269 R CB -0.225 30.059 30.300 -0.027 0.000 0.856 269 R HN 0.130 nan 8.270 nan 0.000 0.436 270 A N 1.365 124.158 122.820 -0.046 0.000 1.898 270 A HA -0.173 4.111 4.320 -0.060 0.000 0.216 270 A C 2.066 179.561 177.584 -0.148 0.000 1.181 270 A CA 1.516 53.513 52.037 -0.067 0.000 0.620 270 A CB -0.519 18.463 19.000 -0.029 0.000 0.819 270 A HN 0.428 nan 8.150 nan 0.000 0.442 271 K N -0.120 120.156 120.400 -0.208 0.000 2.113 271 K HA -0.225 4.059 4.320 -0.060 0.000 0.208 271 K C 2.179 178.623 176.600 -0.259 0.000 1.047 271 K CA 1.702 57.722 56.287 -0.445 0.000 0.928 271 K CB -0.207 32.109 32.500 -0.307 0.000 0.716 271 K HN 0.490 nan 8.250 nan 0.000 0.446 272 R N -0.214 120.217 120.500 -0.116 0.000 2.062 272 R HA -0.059 4.244 4.340 -0.060 0.000 0.231 272 R C 2.461 178.719 176.300 -0.071 0.000 1.136 272 R CA 1.881 57.941 56.100 -0.067 0.000 0.948 272 R CB -0.660 29.613 30.300 -0.044 0.000 0.845 272 R HN 0.232 nan 8.270 nan 0.000 0.430 273 T N 2.071 116.581 114.554 -0.073 0.000 2.685 273 T HA -0.148 4.165 4.350 -0.060 0.000 0.268 273 T C 1.796 176.457 174.700 -0.064 0.000 1.034 273 T CA 1.275 63.340 62.100 -0.058 0.000 1.149 273 T CB -0.219 68.618 68.868 -0.051 0.000 0.860 273 T HN 0.149 nan 8.240 nan 0.000 0.449 274 L N 0.883 122.039 121.223 -0.112 0.000 2.450 274 L HA -0.035 4.269 4.340 -0.060 0.000 0.224 274 L C 2.586 179.431 176.870 -0.041 0.000 1.149 274 L CA 0.551 55.332 54.840 -0.098 0.000 0.816 274 L CB -0.419 41.509 42.059 -0.219 0.000 0.932 274 L HN 0.198 nan 8.230 nan 0.000 0.449 275 S N -0.862 114.814 115.700 -0.040 0.000 2.453 275 S HA -0.093 4.340 4.470 -0.060 0.000 0.231 275 S C 1.870 176.466 174.600 -0.006 0.000 1.005 275 S CA 1.341 59.537 58.200 -0.007 0.000 0.949 275 S CB 0.028 63.225 63.200 -0.005 0.000 0.774 275 S HN 0.660 nan 8.310 nan 0.000 0.510 276 S N -1.258 114.435 115.700 -0.011 0.000 2.679 276 S HA 0.347 4.781 4.470 -0.060 0.000 0.258 276 S C 0.373 174.970 174.600 -0.005 0.000 1.068 276 S CA -0.535 57.661 58.200 -0.007 0.000 1.115 276 S CB 0.532 63.726 63.200 -0.009 0.000 1.078 276 S HN 0.119 nan 8.310 nan 0.000 0.603 277 S N 1.761 117.457 115.700 -0.007 0.000 2.648 277 S HA 0.563 4.997 4.470 -0.060 0.000 0.305 277 S C 0.752 175.356 174.600 0.007 0.000 1.094 277 S CA -0.106 58.094 58.200 -0.001 0.000 0.983 277 S CB 1.725 64.921 63.200 -0.005 0.000 1.101 277 S HN 0.518 nan 8.310 nan 0.000 0.514 278 T N -1.285 113.278 114.554 0.015 0.000 3.086 278 T HA 0.214 4.527 4.350 -0.060 0.000 0.250 278 T C 0.076 174.797 174.700 0.035 0.000 1.074 278 T CA -0.224 61.892 62.100 0.028 0.000 0.988 278 T CB -0.257 68.629 68.868 0.029 0.000 0.988 278 T HN 0.653 nan 8.240 nan 0.000 0.530 279 Q N -0.018 119.797 119.800 0.026 0.000 2.522 279 Q HA 0.745 5.049 4.340 -0.060 0.000 0.285 279 Q C -1.936 174.074 176.000 0.017 0.000 0.982 279 Q CA -1.349 54.475 55.803 0.034 0.000 0.805 279 Q CB 1.798 30.560 28.738 0.040 0.000 1.457 279 Q HN 0.194 nan 8.270 nan 0.000 0.394 280 A N 0.740 123.574 122.820 0.022 0.000 2.498 280 A HA 0.763 5.047 4.320 -0.060 0.000 0.298 280 A C -1.086 176.496 177.584 -0.002 0.000 1.075 280 A CA -0.640 51.396 52.037 -0.001 0.000 0.714 280 A CB 2.319 21.305 19.000 -0.024 0.000 1.299 280 A HN 0.551 nan 8.150 nan 0.000 0.407 281 S N 0.753 116.435 115.700 -0.030 0.000 2.489 281 S HA 0.637 5.070 4.470 -0.060 0.000 0.291 281 S C -0.378 174.142 174.600 -0.133 0.000 1.151 281 S CA -0.352 57.811 58.200 -0.062 0.000 1.082 281 S CB 0.303 63.484 63.200 -0.033 0.000 1.019 281 S HN 0.463 nan 8.310 nan 0.000 0.492 282 I N 3.177 123.604 120.570 -0.238 0.000 2.377 282 I HA 0.401 4.535 4.170 -0.060 0.000 0.293 282 I C -0.318 175.487 176.117 -0.520 0.000 0.987 282 I CA -0.316 60.763 61.300 -0.368 0.000 1.185 282 I CB 1.718 39.395 38.000 -0.537 0.000 1.341 282 I HN 0.623 nan 8.210 nan 0.000 0.455 283 E N 7.229 127.091 120.200 -0.563 0.000 2.642 283 E HA 0.414 4.728 4.350 -0.060 0.000 0.284 283 E C -1.260 174.919 176.600 -0.702 0.000 1.039 283 E CA -0.215 55.566 56.400 -1.031 0.000 0.777 283 E CB 1.755 31.088 29.700 -0.612 0.000 1.473 283 E HN 0.427 nan 8.360 nan 0.000 0.388 284 I N 1.893 122.104 120.570 -0.597 0.000 2.362 284 I HA 0.242 4.376 4.170 -0.060 0.000 0.289 284 I C -0.315 175.794 176.117 -0.013 0.000 0.994 284 I CA -0.907 60.283 61.300 -0.185 0.000 1.158 284 I CB 1.273 39.259 38.000 -0.024 0.000 1.315 284 I HN 0.210 nan 8.210 nan 0.000 0.451 285 D N 4.889 125.322 120.400 0.054 0.000 2.348 285 D HA 0.033 4.637 4.640 -0.060 0.000 0.253 285 D C 0.630 176.994 176.300 0.106 0.000 1.161 285 D CA 0.382 54.466 54.000 0.140 0.000 0.876 285 D CB 1.286 42.154 40.800 0.114 0.000 1.160 285 D HN 0.583 nan 8.370 nan 0.000 0.459 286 S N 1.357 117.134 115.700 0.129 0.000 3.608 286 S HA -0.211 4.223 4.470 -0.060 0.000 0.382 286 S C 0.920 175.568 174.600 0.080 0.000 0.945 286 S CA -0.092 58.165 58.200 0.095 0.000 1.256 286 S CB -0.912 62.323 63.200 0.059 0.000 0.913 286 S HN 0.486 nan 8.310 nan 0.000 0.518 287 L N 1.890 123.178 121.223 0.109 0.000 2.056 287 L HA 0.331 4.635 4.340 -0.060 0.000 0.207 287 L C 0.382 177.284 176.870 0.054 0.000 1.078 287 L CA 1.940 56.802 54.840 0.037 0.000 0.749 287 L CB -0.007 42.037 42.059 -0.025 0.000 0.901 287 L HN 0.744 nan 8.230 nan 0.000 0.433 288 Y N 0.471 120.723 120.300 -0.080 0.000 2.330 288 Y HA 0.310 4.825 4.550 -0.058 0.000 0.324 288 Y C -0.240 175.684 175.900 0.039 0.000 1.093 288 Y CA -1.494 56.558 58.100 -0.080 0.000 1.103 288 Y CB 0.571 38.875 38.460 -0.261 0.000 1.183 288 Y HN 0.360 nan 8.280 nan 0.000 0.433 289 E N 4.115 124.054 120.200 -0.435 0.000 2.269 289 E HA -0.256 4.058 4.350 -0.060 0.000 0.223 289 E C 0.987 177.518 176.600 -0.115 0.000 1.244 289 E CA 1.084 57.277 56.400 -0.345 0.000 0.713 289 E CB -1.290 28.105 29.700 -0.509 0.000 1.178 289 E HN 1.289 nan 8.360 nan 0.000 0.370 290 G N -0.236 108.540 108.800 -0.042 0.000 2.143 290 G HA2 -0.308 3.615 3.960 -0.060 0.000 0.249 290 G HA3 -0.308 3.615 3.960 -0.060 0.000 0.249 290 G C 0.215 175.146 174.900 0.051 0.000 0.981 290 G CA 0.210 45.315 45.100 0.008 0.000 0.665 290 G HN 0.424 nan 8.290 nan 0.000 0.528 291 I N 1.308 121.935 120.570 0.095 0.000 2.339 291 I HA 0.273 4.406 4.170 -0.060 0.000 0.290 291 I C -0.568 175.673 176.117 0.207 0.000 0.994 291 I CA -0.883 60.483 61.300 0.110 0.000 1.191 291 I CB 1.228 39.243 38.000 0.025 0.000 1.343 291 I HN -0.104 nan 8.210 nan 0.000 0.458 292 D N 5.966 126.494 120.400 0.213 0.000 2.383 292 D HA 0.115 4.718 4.640 -0.060 0.000 0.252 292 D C -0.675 175.911 176.300 0.476 0.000 1.166 292 D CA 0.334 54.535 54.000 0.335 0.000 0.879 292 D CB 0.824 41.813 40.800 0.314 0.000 1.164 292 D HN 0.174 nan 8.370 nan 0.000 0.462 293 F N 4.002 124.113 119.950 0.268 0.000 2.325 293 F HA 0.317 4.806 4.527 -0.063 0.000 0.369 293 F C -1.407 174.409 175.800 0.028 0.000 1.095 293 F CA -0.814 57.325 58.000 0.232 0.000 1.082 293 F CB 0.068 39.218 39.000 0.251 0.000 1.289 293 F HN 0.209 nan 8.300 nan 0.000 0.462 294 Y N 3.754 123.825 120.300 -0.383 0.000 2.364 294 Y HA 0.604 5.119 4.550 -0.060 0.000 0.340 294 Y C 0.501 176.061 175.900 -0.567 0.000 0.975 294 Y CA -0.499 57.351 58.100 -0.417 0.000 1.089 294 Y CB 2.309 40.666 38.460 -0.171 0.000 1.192 294 Y HN 0.600 nan 8.280 nan 0.000 0.454 295 T N 0.740 115.024 114.554 -0.451 0.000 2.658 295 T HA 0.507 4.821 4.350 -0.060 0.000 0.305 295 T C -1.699 172.893 174.700 -0.180 0.000 1.551 295 T CA -0.589 61.311 62.100 -0.333 0.000 0.985 295 T CB 1.402 69.957 68.868 -0.522 0.000 1.731 295 T HN 0.466 nan 8.240 nan 0.000 0.486 296 S N 0.351 116.046 115.700 -0.008 0.000 2.570 296 S HA 0.886 5.320 4.470 -0.060 0.000 0.286 296 S C -1.587 173.156 174.600 0.237 0.000 1.099 296 S CA -0.706 57.538 58.200 0.074 0.000 0.913 296 S CB 1.104 64.349 63.200 0.074 0.000 1.085 296 S HN 0.714 nan 8.310 nan 0.000 0.480 297 I N 2.724 123.426 120.570 0.220 0.000 2.752 297 I HA 0.487 4.621 4.170 -0.060 0.000 0.295 297 I C -0.216 175.992 176.117 0.152 0.000 1.219 297 I CA -0.397 61.060 61.300 0.263 0.000 1.030 297 I CB 2.296 40.532 38.000 0.393 0.000 1.259 297 I HN 0.808 nan 8.210 nan 0.000 0.423 298 T N 2.835 117.467 114.554 0.131 0.000 2.902 298 T HA 0.366 4.680 4.350 -0.060 0.000 0.280 298 T C 0.990 175.765 174.700 0.126 0.000 0.992 298 T CA -0.471 61.689 62.100 0.100 0.000 1.015 298 T CB 1.798 70.713 68.868 0.079 0.000 1.044 298 T HN 0.806 nan 8.240 nan 0.000 0.520 299 R N 0.502 121.071 120.500 0.116 0.000 2.062 299 R HA -0.030 4.274 4.340 -0.060 0.000 0.231 299 R C 2.591 178.997 176.300 0.178 0.000 1.136 299 R CA 1.426 57.631 56.100 0.174 0.000 0.948 299 R CB -1.136 29.237 30.300 0.121 0.000 0.845 299 R HN 0.841 nan 8.270 nan 0.000 0.430 300 A N 1.408 124.288 122.820 0.100 0.000 1.915 300 A HA -0.313 3.970 4.320 -0.060 0.000 0.220 300 A C 2.211 179.815 177.584 0.033 0.000 1.198 300 A CA 2.172 54.244 52.037 0.058 0.000 0.647 300 A CB -0.694 18.329 19.000 0.038 0.000 0.825 300 A HN 0.415 nan 8.150 nan 0.000 0.456 301 R N -1.493 119.031 120.500 0.039 0.000 2.066 301 R HA -0.101 4.203 4.340 -0.060 0.000 0.232 301 R C 1.882 178.154 176.300 -0.047 0.000 1.131 301 R CA 1.840 57.923 56.100 -0.029 0.000 0.955 301 R CB -0.802 29.480 30.300 -0.029 0.000 0.851 301 R HN 0.509 nan 8.270 nan 0.000 0.432 302 F N 1.693 121.591 119.950 -0.086 0.000 2.091 302 F HA -0.214 4.292 4.527 -0.034 0.000 0.299 302 F C 1.661 177.400 175.800 -0.102 0.000 1.103 302 F CA 2.166 60.122 58.000 -0.074 0.000 1.228 302 F CB -0.318 38.698 39.000 0.027 0.000 0.984 302 F HN 0.167 nan 8.300 nan 0.000 0.477 303 E N -0.082 120.027 120.200 -0.150 0.000 2.077 303 E HA -0.224 4.090 4.350 -0.060 0.000 0.193 303 E C 2.107 178.507 176.600 -0.334 0.000 0.989 303 E CA 1.528 57.803 56.400 -0.208 0.000 0.800 303 E CB -0.284 29.450 29.700 0.057 0.000 0.746 303 E HN 0.578 nan 8.360 nan 0.000 0.452 304 E N 0.589 120.659 120.200 -0.217 0.000 2.118 304 E HA -0.178 4.136 4.350 -0.060 0.000 0.195 304 E C 1.959 178.386 176.600 -0.288 0.000 0.992 304 E CA 0.779 57.052 56.400 -0.212 0.000 0.804 304 E CB -0.050 29.566 29.700 -0.140 0.000 0.741 304 E HN 0.239 nan 8.360 nan 0.000 0.458 305 L N 0.234 121.244 121.223 -0.354 0.000 2.465 305 L HA -0.072 4.231 4.340 -0.060 0.000 0.224 305 L C 0.925 177.541 176.870 -0.423 0.000 1.145 305 L CA 0.761 55.397 54.840 -0.340 0.000 0.834 305 L CB -0.023 41.842 42.059 -0.323 0.000 0.944 305 L HN 0.087 nan 8.230 nan 0.000 0.451 306 N N -1.496 116.795 118.700 -0.682 0.000 2.143 306 N HA 0.172 4.876 4.740 -0.060 0.000 0.222 306 N C 1.591 176.514 175.510 -0.978 0.000 1.264 306 N CA 0.430 52.896 53.050 -0.973 0.000 0.897 306 N CB 0.524 37.966 38.487 -1.742 0.000 1.092 306 N HN 0.082 nan 8.380 nan 0.000 0.516 307 A N 1.426 123.886 122.820 -0.600 0.000 1.986 307 A HA -0.254 4.030 4.320 -0.060 0.000 0.220 307 A C 1.761 179.210 177.584 -0.224 0.000 1.171 307 A CA 2.113 53.943 52.037 -0.345 0.000 0.640 307 A CB -0.393 18.490 19.000 -0.195 0.000 0.811 307 A HN 0.472 nan 8.150 nan 0.000 0.451 308 D N -0.136 120.134 120.400 -0.217 0.000 2.234 308 D HA -0.055 4.549 4.640 -0.060 0.000 0.205 308 D C 1.670 177.923 176.300 -0.078 0.000 0.962 308 D CA 0.883 54.815 54.000 -0.114 0.000 0.855 308 D CB -0.569 40.179 40.800 -0.087 0.000 0.951 308 D HN 0.498 nan 8.370 nan 0.000 0.500 309 L N -1.073 120.071 121.223 -0.131 0.000 2.307 309 L HA 0.065 4.368 4.340 -0.060 0.000 0.211 309 L C 2.147 179.076 176.870 0.099 0.000 1.099 309 L CA 0.124 54.970 54.840 0.010 0.000 0.816 309 L CB -0.237 41.901 42.059 0.132 0.000 0.952 309 L HN -0.146 nan 8.230 nan 0.000 0.455 310 F N 0.742 120.583 119.950 -0.181 0.000 2.025 310 F HA -0.100 4.408 4.527 -0.030 0.000 0.291 310 F C 2.792 178.519 175.800 -0.121 0.000 1.150 310 F CA 1.117 58.987 58.000 -0.217 0.000 1.166 310 F CB -1.146 37.685 39.000 -0.280 0.000 0.995 310 F HN -0.016 nan 8.300 nan 0.000 0.474 311 R N 0.493 121.067 120.500 0.123 0.000 2.165 311 R HA -0.216 4.088 4.340 -0.060 0.000 0.254 311 R C 2.170 178.488 176.300 0.030 0.000 1.153 311 R CA 2.010 58.138 56.100 0.047 0.000 0.971 311 R CB -1.105 29.211 30.300 0.026 0.000 0.878 311 R HN 0.395 nan 8.270 nan 0.000 0.449 312 G N -0.749 108.071 108.800 0.032 0.000 2.559 312 G HA2 -0.211 3.713 3.960 -0.060 0.000 0.216 312 G HA3 -0.211 3.713 3.960 -0.060 0.000 0.216 312 G C 1.260 176.190 174.900 0.050 0.000 1.126 312 G CA 0.924 46.046 45.100 0.036 0.000 0.778 312 G HN 0.603 nan 8.290 nan 0.000 0.543 313 T N -1.100 113.460 114.554 0.011 0.000 3.113 313 T HA 0.168 4.482 4.350 -0.060 0.000 0.263 313 T C 2.109 176.952 174.700 0.238 0.000 1.143 313 T CA 0.196 62.273 62.100 -0.038 0.000 1.090 313 T CB -0.077 68.553 68.868 -0.397 0.000 0.922 313 T HN 0.229 nan 8.240 nan 0.000 0.521 314 L N 0.339 121.604 121.223 0.070 0.000 2.375 314 L HA 0.106 4.410 4.340 -0.060 0.000 0.215 314 L C 2.223 179.032 176.870 -0.102 0.000 1.108 314 L CA 0.530 55.296 54.840 -0.125 0.000 0.830 314 L CB -0.352 41.550 42.059 -0.262 0.000 0.959 314 L HN 0.144 nan 8.230 nan 0.000 0.457 315 D N 0.815 121.227 120.400 0.020 0.000 2.087 315 D HA -0.137 4.467 4.640 -0.060 0.000 0.192 315 D C -0.456 175.880 176.300 0.060 0.000 0.993 315 D CA 1.393 55.417 54.000 0.039 0.000 0.828 315 D CB -1.537 39.297 40.800 0.057 0.000 0.968 315 D HN 0.213 nan 8.370 nan 0.000 0.448 316 P HA -0.081 nan 4.420 nan 0.000 0.218 316 P C 1.769 179.090 177.300 0.035 0.000 1.148 316 P CA 0.603 63.740 63.100 0.062 0.000 0.822 316 P CB 0.117 31.845 31.700 0.047 0.000 0.784 317 V N 0.510 120.477 119.914 0.089 0.000 2.252 317 V HA -0.299 3.785 4.120 -0.060 0.000 0.249 317 V C 2.288 178.423 176.094 0.068 0.000 1.056 317 V CA 2.010 64.363 62.300 0.087 0.000 1.022 317 V CB -1.216 30.607 31.823 0.001 0.000 0.641 317 V HN 0.215 nan 8.190 nan 0.000 0.445 318 E N -0.282 119.929 120.200 0.018 0.000 2.077 318 E HA -0.248 4.065 4.350 -0.060 0.000 0.193 318 E C 2.356 179.005 176.600 0.082 0.000 0.989 318 E CA 1.094 57.555 56.400 0.102 0.000 0.800 318 E CB -0.227 29.532 29.700 0.098 0.000 0.746 318 E HN 0.384 nan 8.360 nan 0.000 0.452 319 K N 0.886 121.318 120.400 0.053 0.000 2.097 319 K HA -0.110 4.174 4.320 -0.060 0.000 0.206 319 K C 2.004 178.628 176.600 0.039 0.000 1.049 319 K CA 1.109 57.420 56.287 0.039 0.000 0.933 319 K CB -0.055 32.459 32.500 0.023 0.000 0.717 319 K HN 0.079 nan 8.250 nan 0.000 0.442 320 A N 1.247 124.094 122.820 0.045 0.000 1.897 320 A HA -0.076 4.208 4.320 -0.060 0.000 0.215 320 A C 2.293 179.921 177.584 0.073 0.000 1.181 320 A CA 0.931 52.995 52.037 0.046 0.000 0.620 320 A CB -0.489 18.537 19.000 0.043 0.000 0.821 320 A HN 0.269 nan 8.150 nan 0.000 0.443 321 L N -0.150 121.135 121.223 0.103 0.000 2.042 321 L HA -0.236 4.068 4.340 -0.060 0.000 0.210 321 L C 2.813 179.728 176.870 0.074 0.000 1.076 321 L CA 1.983 56.887 54.840 0.107 0.000 0.749 321 L CB -0.494 41.647 42.059 0.136 0.000 0.893 321 L HN 0.598 nan 8.230 nan 0.000 0.432 322 R N -0.601 119.937 120.500 0.063 0.000 2.189 322 R HA -0.113 4.191 4.340 -0.060 0.000 0.218 322 R C 1.263 177.586 176.300 0.039 0.000 1.074 322 R CA 1.452 57.580 56.100 0.046 0.000 0.991 322 R CB -0.323 30.002 30.300 0.041 0.000 0.883 322 R HN 0.252 nan 8.270 nan 0.000 0.457 323 D N 1.389 121.813 120.400 0.039 0.000 2.213 323 D HA 0.034 4.638 4.640 -0.060 0.000 0.205 323 D C 1.696 178.020 176.300 0.039 0.000 0.961 323 D CA 1.450 55.470 54.000 0.034 0.000 0.853 323 D CB 0.021 40.838 40.800 0.028 0.000 0.967 323 D HN 0.405 nan 8.370 nan 0.000 0.496 324 A N 0.402 123.251 122.820 0.048 0.000 2.206 324 A HA -0.041 4.242 4.320 -0.060 0.000 0.211 324 A C 0.682 178.296 177.584 0.049 0.000 1.158 324 A CA 0.315 52.383 52.037 0.053 0.000 0.761 324 A CB -0.381 18.659 19.000 0.067 0.000 0.801 324 A HN 0.189 nan 8.150 nan 0.000 0.473 325 K N -1.382 119.044 120.400 0.044 0.000 3.150 325 K HA -0.147 4.136 4.320 -0.060 0.000 0.267 325 K C -1.063 175.561 176.600 0.039 0.000 1.028 325 K CA 0.659 56.969 56.287 0.037 0.000 0.753 325 K CB -1.808 30.711 32.500 0.031 0.000 1.288 325 K HN 0.530 nan 8.250 nan 0.000 0.473 326 L N 0.062 121.313 121.223 0.046 0.000 2.401 326 L HA 0.366 4.669 4.340 -0.060 0.000 0.266 326 L C 0.075 176.969 176.870 0.041 0.000 0.991 326 L CA -1.176 53.692 54.840 0.046 0.000 0.818 326 L CB 1.882 43.978 42.059 0.062 0.000 1.321 326 L HN 0.095 nan 8.230 nan 0.000 0.413 327 D N 0.986 121.398 120.400 0.020 0.000 2.313 327 D HA 0.093 4.697 4.640 -0.060 0.000 0.247 327 D C 1.144 177.446 176.300 0.003 0.000 1.094 327 D CA -0.381 53.617 54.000 -0.004 0.000 0.925 327 D CB 1.235 42.021 40.800 -0.023 0.000 1.188 327 D HN 0.579 nan 8.370 nan 0.000 0.430 328 K N 0.538 120.907 120.400 -0.051 0.000 2.152 328 K HA -0.191 4.093 4.320 -0.060 0.000 0.206 328 K C 1.461 178.110 176.600 0.081 0.000 1.048 328 K CA 1.666 57.926 56.287 -0.046 0.000 0.933 328 K CB -0.313 31.886 32.500 -0.502 0.000 0.721 328 K HN 0.326 nan 8.250 nan 0.000 0.447 329 S N 0.404 116.097 115.700 -0.012 0.000 2.555 329 S HA -0.071 4.363 4.470 -0.060 0.000 0.230 329 S C 1.473 176.036 174.600 -0.062 0.000 0.978 329 S CA 0.399 58.594 58.200 -0.009 0.000 0.934 329 S CB -0.086 63.092 63.200 -0.038 0.000 0.766 329 S HN 0.492 nan 8.310 nan 0.000 0.533 330 Q N 0.293 120.051 119.800 -0.071 0.000 2.320 330 Q HA 0.307 4.611 4.340 -0.060 0.000 0.201 330 Q C -0.439 175.371 176.000 -0.317 0.000 0.910 330 Q CA -0.066 55.629 55.803 -0.180 0.000 0.946 330 Q CB 0.225 28.926 28.738 -0.061 0.000 1.062 330 Q HN 0.482 nan 8.270 nan 0.000 0.503 331 I N 1.022 121.498 120.570 -0.157 0.000 2.352 331 I HA 0.055 4.189 4.170 -0.060 0.000 0.290 331 I C 0.653 176.619 176.117 -0.251 0.000 1.036 331 I CA 0.132 61.351 61.300 -0.136 0.000 1.336 331 I CB 0.852 38.887 38.000 0.059 0.000 1.407 331 I HN 0.176 nan 8.210 nan 0.000 0.497 332 H N 2.872 121.937 119.070 -0.009 0.000 2.486 332 H HA 0.216 4.736 4.556 -0.060 0.000 0.287 332 H C -0.302 174.987 175.328 -0.067 0.000 1.010 332 H CA 0.436 56.468 56.048 -0.027 0.000 1.324 332 H CB 0.601 30.355 29.762 -0.012 0.000 1.446 332 H HN 0.482 nan 8.280 nan 0.000 0.537 333 D N 0.280 120.691 120.400 0.019 0.000 2.879 333 D HA 0.337 4.940 4.640 -0.060 0.000 0.236 333 D C -0.671 175.534 176.300 -0.159 0.000 1.171 333 D CA -0.366 53.587 54.000 -0.079 0.000 0.868 333 D CB 2.934 43.704 40.800 -0.050 0.000 1.598 333 D HN 0.037 nan 8.370 nan 0.000 0.497 334 I N 1.130 121.555 120.570 -0.242 0.000 2.474 334 I HA 0.415 4.549 4.170 -0.060 0.000 0.294 334 I C -0.440 175.539 176.117 -0.230 0.000 1.005 334 I CA -1.025 60.110 61.300 -0.274 0.000 1.113 334 I CB 2.290 40.024 38.000 -0.443 0.000 1.289 334 I HN -0.087 nan 8.210 nan 0.000 0.436 335 V N 6.744 126.570 119.914 -0.146 0.000 2.531 335 V HA 0.389 4.473 4.120 -0.060 0.000 0.301 335 V C -0.137 175.955 176.094 -0.003 0.000 1.034 335 V CA -0.565 61.638 62.300 -0.162 0.000 0.865 335 V CB 2.206 33.936 31.823 -0.155 0.000 0.995 335 V HN 0.502 nan 8.190 nan 0.000 0.424 336 L N 5.599 126.823 121.223 0.001 0.000 2.260 336 L HA 0.642 4.946 4.340 -0.060 0.000 0.289 336 L C -0.714 176.237 176.870 0.135 0.000 1.057 336 L CA -0.245 54.656 54.840 0.102 0.000 0.811 336 L CB 1.478 43.569 42.059 0.052 0.000 1.184 336 L HN 0.418 nan 8.230 nan 0.000 0.429 337 V N 1.834 121.851 119.914 0.171 0.000 2.925 337 V HA 0.877 4.961 4.120 -0.060 0.000 0.311 337 V C 0.088 176.266 176.094 0.139 0.000 1.104 337 V CA -0.576 61.803 62.300 0.132 0.000 0.954 337 V CB 1.852 33.737 31.823 0.103 0.000 1.022 337 V HN 0.937 nan 8.190 nan 0.000 0.427 338 G N 2.129 110.992 108.800 0.105 0.000 2.895 338 G HA2 0.193 4.117 3.960 -0.060 0.000 0.686 338 G HA3 0.193 4.117 3.960 -0.060 0.000 0.686 338 G C 0.681 175.641 174.900 0.101 0.000 1.108 338 G CA -0.056 45.108 45.100 0.106 0.000 0.761 338 G HN 1.525 nan 8.290 nan 0.000 0.611 339 G N 0.196 109.040 108.800 0.072 0.000 2.448 339 G HA2 0.054 3.978 3.960 -0.060 0.000 0.219 339 G HA3 0.054 3.978 3.960 -0.060 0.000 0.219 339 G C 1.982 176.938 174.900 0.093 0.000 1.127 339 G CA 1.910 47.036 45.100 0.044 0.000 0.766 339 G HN 1.302 nan 8.290 nan 0.000 0.552 340 S N 0.504 116.297 115.700 0.155 0.000 2.447 340 S HA -0.107 4.327 4.470 -0.060 0.000 0.233 340 S C 2.510 177.211 174.600 0.168 0.000 1.006 340 S CA 1.522 59.861 58.200 0.231 0.000 0.957 340 S CB -0.321 63.093 63.200 0.355 0.000 0.773 340 S HN 0.697 nan 8.310 nan 0.000 0.507 341 T N 0.291 114.938 114.554 0.155 0.000 3.163 341 T HA 0.079 4.393 4.350 -0.060 0.000 0.260 341 T C 1.308 176.039 174.700 0.051 0.000 1.156 341 T CA 0.314 62.492 62.100 0.130 0.000 1.072 341 T CB -0.285 68.700 68.868 0.194 0.000 0.937 341 T HN 0.308 nan 8.240 nan 0.000 0.528 342 R N 0.195 120.724 120.500 0.048 0.000 2.307 342 R HA 0.296 4.599 4.340 -0.060 0.000 0.199 342 R C 0.299 176.598 176.300 -0.002 0.000 1.000 342 R CA 0.176 56.288 56.100 0.020 0.000 1.023 342 R CB -0.209 30.105 30.300 0.024 0.000 0.908 342 R HN 0.464 nan 8.270 nan 0.000 0.473 343 I N 2.361 122.917 120.570 -0.023 0.000 2.379 343 I HA 0.063 4.197 4.170 -0.060 0.000 0.290 343 I C -1.505 174.543 176.117 -0.115 0.000 1.063 343 I CA -2.118 59.152 61.300 -0.051 0.000 1.351 343 I CB 1.511 39.421 38.000 -0.149 0.000 1.410 343 I HN -0.224 nan 8.210 nan 0.000 0.505 344 P HA -0.241 nan 4.420 nan 0.000 0.216 344 P C 1.493 178.721 177.300 -0.119 0.000 1.154 344 P CA 1.220 64.280 63.100 -0.067 0.000 0.865 344 P CB 0.220 31.906 31.700 -0.022 0.000 0.789 345 K N -0.200 120.101 120.400 -0.165 0.000 2.009 345 K HA -0.144 4.139 4.320 -0.060 0.000 0.210 345 K C 1.954 178.370 176.600 -0.307 0.000 1.049 345 K CA 1.462 57.626 56.287 -0.205 0.000 0.929 345 K CB -1.239 31.166 32.500 -0.157 0.000 0.714 345 K HN -0.105 nan 8.250 nan 0.000 0.440 346 I N 1.501 121.751 120.570 -0.533 0.000 2.113 346 I HA -0.389 3.745 4.170 -0.060 0.000 0.242 346 I C 2.309 178.276 176.117 -0.251 0.000 1.057 346 I CA 1.747 62.811 61.300 -0.392 0.000 1.314 346 I CB -1.389 36.403 38.000 -0.347 0.000 1.022 346 I HN 0.419 nan 8.210 nan 0.000 0.408 347 Q N 0.114 119.798 119.800 -0.194 0.000 1.975 347 Q HA -0.282 4.021 4.340 -0.060 0.000 0.205 347 Q C 2.289 178.216 176.000 -0.122 0.000 0.990 347 Q CA 2.201 57.918 55.803 -0.143 0.000 0.845 347 Q CB -0.224 28.457 28.738 -0.095 0.000 0.913 347 Q HN 0.239 nan 8.270 nan 0.000 0.420 348 K N 0.945 121.288 120.400 -0.095 0.000 2.034 348 K HA -0.180 4.104 4.320 -0.060 0.000 0.214 348 K C 1.815 178.390 176.600 -0.042 0.000 1.051 348 K CA 1.549 57.802 56.287 -0.057 0.000 0.931 348 K CB -0.578 31.895 32.500 -0.044 0.000 0.715 348 K HN 0.174 nan 8.250 nan 0.000 0.446 349 L N 0.006 121.189 121.223 -0.067 0.000 2.191 349 L HA -0.161 4.142 4.340 -0.060 0.000 0.212 349 L C 2.257 179.120 176.870 -0.011 0.000 1.103 349 L CA 0.578 55.397 54.840 -0.034 0.000 0.769 349 L CB -0.394 41.627 42.059 -0.063 0.000 0.908 349 L HN 0.221 nan 8.230 nan 0.000 0.438 350 L N -0.662 120.507 121.223 -0.089 0.000 2.127 350 L HA -0.125 4.179 4.340 -0.060 0.000 0.203 350 L C 2.468 179.446 176.870 0.181 0.000 1.080 350 L CA 1.526 56.334 54.840 -0.053 0.000 0.768 350 L CB -0.493 41.322 42.059 -0.408 0.000 0.924 350 L HN 0.166 nan 8.230 nan 0.000 0.444 351 Q N -0.578 119.263 119.800 0.068 0.000 2.050 351 Q HA -0.225 4.079 4.340 -0.060 0.000 0.202 351 Q C 1.735 177.809 176.000 0.125 0.000 0.980 351 Q CA 2.008 57.871 55.803 0.101 0.000 0.840 351 Q CB -0.014 28.736 28.738 0.019 0.000 0.898 351 Q HN 0.536 nan 8.270 nan 0.000 0.424 352 D N -0.054 120.396 120.400 0.084 0.000 2.116 352 D HA -0.206 4.398 4.640 -0.060 0.000 0.193 352 D C 1.550 177.896 176.300 0.077 0.000 0.998 352 D CA 1.058 55.096 54.000 0.064 0.000 0.836 352 D CB -0.445 40.385 40.800 0.050 0.000 0.951 352 D HN 0.262 nan 8.370 nan 0.000 0.449 353 F N 0.313 120.245 119.950 -0.030 0.000 2.161 353 F HA -0.155 4.338 4.527 -0.057 0.000 0.300 353 F C 1.565 177.227 175.800 -0.230 0.000 1.089 353 F CA 1.093 59.017 58.000 -0.126 0.000 1.282 353 F CB -0.240 38.676 39.000 -0.140 0.000 1.010 353 F HN -0.172 nan 8.300 nan 0.000 0.485 354 F N 1.242 121.190 119.950 -0.004 0.000 2.663 354 F HA 0.202 4.692 4.527 -0.061 0.000 0.299 354 F C 0.518 176.260 175.800 -0.097 0.000 1.143 354 F CA 0.010 57.956 58.000 -0.090 0.000 1.387 354 F CB -1.288 37.718 39.000 0.010 0.000 1.019 354 F HN -0.017 nan 8.300 nan 0.000 0.523 355 N N 0.376 119.074 118.700 -0.003 0.000 2.738 355 N HA -0.210 4.494 4.740 -0.060 0.000 0.249 355 N C 1.073 176.594 175.510 0.018 0.000 1.047 355 N CA 0.369 53.408 53.050 -0.018 0.000 0.707 355 N CB -1.212 37.239 38.487 -0.060 0.000 0.937 355 N HN 0.581 nan 8.380 nan 0.000 0.545 356 G N -0.521 108.301 108.800 0.038 0.000 2.162 356 G HA2 -0.424 3.500 3.960 -0.060 0.000 0.260 356 G HA3 -0.424 3.500 3.960 -0.060 0.000 0.260 356 G C 0.142 175.057 174.900 0.025 0.000 0.976 356 G CA 0.654 45.770 45.100 0.026 0.000 0.655 356 G HN 0.652 nan 8.290 nan 0.000 0.533 357 K N 0.622 121.050 120.400 0.048 0.000 2.485 357 K HA 0.293 4.577 4.320 -0.060 0.000 0.277 357 K C 0.576 177.166 176.600 -0.017 0.000 0.990 357 K CA -0.026 56.272 56.287 0.019 0.000 0.994 357 K CB 0.264 32.782 32.500 0.030 0.000 0.906 357 K HN 0.289 nan 8.250 nan 0.000 0.488 358 E N 2.673 122.852 120.200 -0.036 0.000 2.354 358 E HA 0.149 4.463 4.350 -0.060 0.000 0.269 358 E C -1.120 175.424 176.600 -0.094 0.000 1.036 358 E CA -0.397 55.973 56.400 -0.051 0.000 0.876 358 E CB 0.572 30.250 29.700 -0.036 0.000 1.009 358 E HN 0.289 nan 8.360 nan 0.000 0.416 359 L N 3.940 125.104 121.223 -0.098 0.000 2.317 359 L HA 0.317 4.621 4.340 -0.060 0.000 0.281 359 L C -0.354 176.431 176.870 -0.142 0.000 1.024 359 L CA -0.396 54.362 54.840 -0.138 0.000 0.810 359 L CB 1.513 43.502 42.059 -0.118 0.000 1.240 359 L HN 0.492 nan 8.230 nan 0.000 0.427 360 N N 3.555 122.115 118.700 -0.234 0.000 2.402 360 N HA 0.136 4.840 4.740 -0.060 0.000 0.252 360 N C 0.270 175.662 175.510 -0.197 0.000 1.118 360 N CA 0.060 52.898 53.050 -0.354 0.000 0.945 360 N CB 0.682 38.653 38.487 -0.860 0.000 1.147 360 N HN 0.609 nan 8.380 nan 0.000 0.495 361 K N -1.682 118.726 120.400 0.014 0.000 2.585 361 K HA 0.056 4.340 4.320 -0.060 0.000 0.210 361 K C 1.020 177.694 176.600 0.122 0.000 1.294 361 K CA -0.265 56.076 56.287 0.090 0.000 1.025 361 K CB -0.031 32.482 32.500 0.021 0.000 1.076 361 K HN 0.158 nan 8.250 nan 0.000 0.613 362 S N 0.951 116.742 115.700 0.153 0.000 2.528 362 S HA 0.004 4.437 4.470 -0.060 0.000 0.244 362 S C 0.732 175.339 174.600 0.012 0.000 0.982 362 S CA 0.173 58.421 58.200 0.079 0.000 0.953 362 S CB -0.727 62.520 63.200 0.079 0.000 0.754 362 S HN 0.358 nan 8.310 nan 0.000 0.529 363 I N 2.430 122.999 120.570 -0.001 0.000 2.389 363 I HA 0.250 4.384 4.170 -0.060 0.000 0.288 363 I C -0.743 175.351 176.117 -0.038 0.000 0.999 363 I CA -0.916 60.304 61.300 -0.134 0.000 1.129 363 I CB 1.117 38.829 38.000 -0.480 0.000 1.288 363 I HN -0.042 nan 8.210 nan 0.000 0.444 364 N N 8.249 126.935 118.700 -0.023 0.000 2.256 364 N HA -0.078 4.626 4.740 -0.060 0.000 0.277 364 N C -1.796 173.721 175.510 0.011 0.000 1.362 364 N CA -0.540 52.509 53.050 -0.001 0.000 0.861 364 N CB 0.300 38.784 38.487 -0.005 0.000 1.136 364 N HN 0.369 nan 8.380 nan 0.000 0.492 365 P HA -0.131 nan 4.420 nan 0.000 0.218 365 P C 0.598 177.927 177.300 0.048 0.000 1.148 365 P CA 1.129 64.265 63.100 0.059 0.000 0.822 365 P CB 0.207 31.951 31.700 0.074 0.000 0.784 366 D N -1.080 119.333 120.400 0.022 0.000 2.349 366 D HA -0.081 4.523 4.640 -0.060 0.000 0.224 366 D C 1.167 177.474 176.300 0.012 0.000 1.029 366 D CA 0.631 54.636 54.000 0.009 0.000 0.879 366 D CB -0.580 40.193 40.800 -0.046 0.000 0.906 366 D HN 0.269 nan 8.370 nan 0.000 0.528 367 E N -0.339 119.874 120.200 0.022 0.000 2.514 367 E HA 0.286 4.600 4.350 -0.060 0.000 0.215 367 E C 1.821 178.463 176.600 0.070 0.000 0.946 367 E CA 0.214 56.638 56.400 0.041 0.000 1.038 367 E CB 0.541 30.267 29.700 0.044 0.000 1.069 367 E HN 0.238 nan 8.360 nan 0.000 0.503 368 A N 1.117 123.960 122.820 0.039 0.000 1.940 368 A HA -0.150 4.134 4.320 -0.060 0.000 0.219 368 A C 2.367 179.988 177.584 0.061 0.000 1.176 368 A CA 1.178 53.221 52.037 0.011 0.000 0.631 368 A CB -0.592 18.423 19.000 0.025 0.000 0.814 368 A HN 0.101 nan 8.150 nan 0.000 0.446 369 V N -0.188 119.757 119.914 0.051 0.000 2.295 369 V HA -0.254 3.830 4.120 -0.060 0.000 0.246 369 V C 3.050 179.172 176.094 0.048 0.000 1.049 369 V CA 2.024 64.343 62.300 0.033 0.000 1.024 369 V CB -1.311 30.515 31.823 0.005 0.000 0.648 369 V HN 0.613 nan 8.190 nan 0.000 0.447 370 A N -1.181 121.674 122.820 0.058 0.000 1.930 370 A HA -0.247 4.036 4.320 -0.060 0.000 0.217 370 A C 2.144 179.770 177.584 0.070 0.000 1.175 370 A CA 1.865 53.930 52.037 0.046 0.000 0.627 370 A CB -0.780 18.240 19.000 0.033 0.000 0.815 370 A HN 0.594 nan 8.150 nan 0.000 0.443 371 Y N 0.765 121.048 120.300 -0.027 0.000 2.081 371 Y HA -0.216 4.298 4.550 -0.060 0.000 0.280 371 Y C 2.546 178.434 175.900 -0.019 0.000 1.163 371 Y CA 1.853 59.937 58.100 -0.027 0.000 1.135 371 Y CB -0.801 37.624 38.460 -0.059 0.000 0.970 371 Y HN 0.243 nan 8.280 nan 0.000 0.498 372 G N -1.054 107.889 108.800 0.238 0.000 2.403 372 G HA2 -0.149 3.774 3.960 -0.060 0.000 0.216 372 G HA3 -0.149 3.774 3.960 -0.060 0.000 0.216 372 G C 1.802 176.730 174.900 0.046 0.000 1.154 372 G CA 0.771 45.956 45.100 0.142 0.000 0.784 372 G HN 0.613 nan 8.290 nan 0.000 0.538 373 A N 1.261 124.096 122.820 0.025 0.000 1.933 373 A HA 0.245 4.529 4.320 -0.060 0.000 0.218 373 A C 2.794 180.372 177.584 -0.010 0.000 1.175 373 A CA 2.206 54.240 52.037 -0.005 0.000 0.628 373 A CB -0.727 18.268 19.000 -0.008 0.000 0.814 373 A HN 0.714 nan 8.150 nan 0.000 0.444 374 A N -0.581 122.233 122.820 -0.010 0.000 1.902 374 A HA -0.002 4.282 4.320 -0.060 0.000 0.217 374 A C 2.232 179.806 177.584 -0.016 0.000 1.181 374 A CA 1.764 53.793 52.037 -0.014 0.000 0.623 374 A CB -0.963 18.005 19.000 -0.053 0.000 0.818 374 A HN 0.387 nan 8.150 nan 0.000 0.443 375 V N -0.283 119.607 119.914 -0.040 0.000 2.287 375 V HA -0.284 3.800 4.120 -0.060 0.000 0.248 375 V C 2.752 178.761 176.094 -0.141 0.000 1.053 375 V CA 2.419 64.641 62.300 -0.129 0.000 1.027 375 V CB -0.695 31.100 31.823 -0.046 0.000 0.646 375 V HN 0.675 nan 8.190 nan 0.000 0.447 376 Q N -0.017 119.743 119.800 -0.067 0.000 2.172 376 Q HA -0.020 4.284 4.340 -0.060 0.000 0.200 376 Q C 2.114 178.081 176.000 -0.056 0.000 0.964 376 Q CA 1.683 57.452 55.803 -0.057 0.000 0.855 376 Q CB -0.513 28.205 28.738 -0.033 0.000 0.918 376 Q HN 0.616 nan 8.270 nan 0.000 0.444 377 A N -0.029 122.765 122.820 -0.043 0.000 1.969 377 A HA -0.029 4.255 4.320 -0.060 0.000 0.218 377 A C 2.208 179.772 177.584 -0.034 0.000 1.169 377 A CA 1.616 53.636 52.037 -0.027 0.000 0.635 377 A CB -0.920 18.075 19.000 -0.009 0.000 0.810 377 A HN 0.456 nan 8.150 nan 0.000 0.445 378 A N 0.022 122.805 122.820 -0.063 0.000 1.898 378 A HA -0.040 4.244 4.320 -0.060 0.000 0.216 378 A C 2.097 179.616 177.584 -0.108 0.000 1.181 378 A CA 1.439 53.428 52.037 -0.080 0.000 0.620 378 A CB -0.556 18.326 19.000 -0.196 0.000 0.819 378 A HN 0.482 nan 8.150 nan 0.000 0.442 379 I N -0.207 120.279 120.570 -0.141 0.000 2.226 379 I HA -0.223 3.910 4.170 -0.060 0.000 0.245 379 I C 1.928 178.011 176.117 -0.056 0.000 1.100 379 I CA 1.054 62.291 61.300 -0.106 0.000 1.374 379 I CB -0.265 37.675 38.000 -0.100 0.000 1.057 379 I HN 0.246 nan 8.210 nan 0.000 0.413 380 L N -0.245 120.952 121.223 -0.043 0.000 2.551 380 L HA -0.062 4.241 4.340 -0.060 0.000 0.228 380 L C 2.171 179.030 176.870 -0.018 0.000 1.153 380 L CA 0.425 55.251 54.840 -0.025 0.000 0.851 380 L CB -0.381 41.667 42.059 -0.018 0.000 0.959 380 L HN 0.178 nan 8.230 nan 0.000 0.451 381 S N -0.542 115.146 115.700 -0.021 0.000 2.452 381 S HA 0.221 4.654 4.470 -0.060 0.000 0.225 381 S C 1.400 175.994 174.600 -0.010 0.000 1.057 381 S CA 0.761 58.955 58.200 -0.011 0.000 0.949 381 S CB 0.631 63.828 63.200 -0.005 0.000 0.836 381 S HN 0.515 nan 8.310 nan 0.000 0.518 382 G N 1.675 110.465 108.800 -0.017 0.000 2.155 382 G HA2 -0.118 3.806 3.960 -0.060 0.000 0.135 382 G HA3 -0.118 3.806 3.960 -0.060 0.000 0.135 382 G C -0.211 174.690 174.900 0.001 0.000 1.023 382 G CA 0.100 45.193 45.100 -0.011 0.000 0.688 382 G HN 0.371 nan 8.290 nan 0.000 0.499 383 D N 0.026 120.428 120.400 0.003 0.000 2.339 383 D HA 0.161 4.764 4.640 -0.060 0.000 0.217 383 D C 0.870 177.202 176.300 0.054 0.000 1.050 383 D CA 0.714 54.744 54.000 0.051 0.000 0.856 383 D CB 0.611 41.469 40.800 0.096 0.000 0.922 383 D HN 0.567 nan 8.370 nan 0.000 0.518 384 K N 0.405 120.778 120.400 -0.044 0.000 2.652 384 K HA 0.313 4.597 4.320 -0.060 0.000 0.249 384 K C -0.932 175.633 176.600 -0.057 0.000 0.986 384 K CA -0.303 55.927 56.287 -0.094 0.000 0.867 384 K CB 1.775 34.066 32.500 -0.348 0.000 1.201 384 K HN -0.237 nan 8.250 nan 0.000 0.450 385 S N 2.574 118.267 115.700 -0.012 0.000 2.677 385 S HA 0.422 4.855 4.470 -0.060 0.000 0.290 385 S C -0.743 173.854 174.600 -0.004 0.000 1.124 385 S CA -0.130 58.066 58.200 -0.007 0.000 1.017 385 S CB 0.586 63.791 63.200 0.008 0.000 1.215 385 S HN 0.784 nan 8.310 nan 0.000 0.524 386 E N 0.000 120.200 120.200 0.001 0.000 2.725 386 E HA 0.000 4.314 4.350 -0.060 0.000 0.291 386 E CA 0.000 56.402 56.400 0.003 0.000 0.976 386 E CB 0.000 29.707 29.700 0.012 0.000 0.812 386 E HN 0.000 nan 8.360 nan 0.000 0.440