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 2qwp_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 KSENVQ 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 3.920 3.960 -0.067 0.000 0.244 4 G C 0.000 174.898 174.900 -0.003 0.000 0.946 4 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 5 P HA 0.635 nan 4.420 nan 0.000 0.274 5 P C 0.153 177.460 177.300 0.013 0.000 1.237 5 P CA -0.238 62.864 63.100 0.003 0.000 0.793 5 P CB 1.499 33.194 31.700 -0.008 0.000 0.977 6 A N 1.199 124.030 122.820 0.018 0.000 2.286 6 A HA 0.563 4.843 4.320 -0.067 0.000 0.286 6 A C 0.259 177.853 177.584 0.017 0.000 1.097 6 A CA -0.465 51.581 52.037 0.014 0.000 0.821 6 A CB 0.439 19.444 19.000 0.009 0.000 1.076 6 A HN 0.511 nan 8.150 nan 0.000 0.490 7 V N -1.132 118.788 119.914 0.010 0.000 3.019 7 V HA 0.951 5.030 4.120 -0.067 0.000 0.317 7 V C 0.239 176.330 176.094 -0.004 0.000 1.094 7 V CA -0.185 62.118 62.300 0.005 0.000 1.000 7 V CB 1.546 33.373 31.823 0.007 0.000 1.060 7 V HN 1.361 nan 8.190 nan 0.000 0.443 8 G N 1.836 110.629 108.800 -0.011 0.000 2.416 8 G HA2 0.720 4.639 3.960 -0.067 0.000 0.324 8 G HA3 0.720 4.639 3.960 -0.067 0.000 0.324 8 G C -1.025 173.868 174.900 -0.012 0.000 1.194 8 G CA -0.706 44.386 45.100 -0.014 0.000 0.922 8 G HN 0.805 nan 8.290 nan 0.000 0.467 9 I N 2.017 122.580 120.570 -0.010 0.000 2.410 9 I HA 0.186 4.316 4.170 -0.067 0.000 0.286 9 I C -1.034 175.078 176.117 -0.009 0.000 1.009 9 I CA -0.828 60.469 61.300 -0.006 0.000 1.111 9 I CB 2.272 40.270 38.000 -0.003 0.000 1.262 9 I HN 0.355 nan 8.210 nan 0.000 0.443 10 D N 7.320 127.719 120.400 -0.001 0.000 2.365 10 D HA 0.152 4.751 4.640 -0.067 0.000 0.237 10 D C -0.765 175.538 176.300 0.005 0.000 1.190 10 D CA -0.351 53.647 54.000 -0.005 0.000 0.867 10 D CB 1.156 41.962 40.800 0.010 0.000 1.050 10 D HN 0.253 nan 8.370 nan 0.000 0.491 11 L N 5.074 126.291 121.223 -0.010 0.000 2.328 11 L HA 0.537 4.837 4.340 -0.067 0.000 0.280 11 L C 0.350 177.221 176.870 0.002 0.000 1.111 11 L CA -0.224 54.617 54.840 0.003 0.000 0.909 11 L CB 0.511 42.572 42.059 0.002 0.000 1.277 11 L HN 0.387 nan 8.230 nan 0.000 0.433 12 G N 1.920 110.740 108.800 0.034 0.000 2.477 12 G HA2 0.351 4.271 3.960 -0.067 0.000 0.304 12 G HA3 0.351 4.271 3.960 -0.067 0.000 0.304 12 G C 0.592 175.532 174.900 0.067 0.000 1.175 12 G CA 0.017 45.146 45.100 0.048 0.000 0.907 12 G HN 0.547 nan 8.290 nan 0.000 0.509 13 T N 0.007 114.608 114.554 0.078 0.000 2.720 13 T HA -0.177 4.132 4.350 -0.067 0.000 0.268 13 T C 2.577 177.347 174.700 0.118 0.000 1.037 13 T CA 2.450 64.613 62.100 0.105 0.000 1.144 13 T CB -0.216 68.725 68.868 0.122 0.000 0.864 13 T HN 0.743 nan 8.240 nan 0.000 0.444 14 T N -2.430 112.213 114.554 0.148 0.000 2.999 14 T HA 0.266 4.576 4.350 -0.067 0.000 0.247 14 T C 0.094 174.801 174.700 0.011 0.000 1.012 14 T CA -0.281 61.907 62.100 0.145 0.000 1.048 14 T CB 0.057 69.061 68.868 0.226 0.000 1.020 14 T HN 0.274 nan 8.240 nan 0.000 0.478 15 Y N 0.807 121.166 120.300 0.099 0.000 2.545 15 Y HA 0.712 5.220 4.550 -0.069 0.000 0.348 15 Y C -0.192 175.737 175.900 0.047 0.000 1.002 15 Y CA -1.003 57.141 58.100 0.073 0.000 1.039 15 Y CB 2.665 41.156 38.460 0.051 0.000 1.271 15 Y HN 0.049 nan 8.280 nan 0.000 0.467 16 S N 0.757 116.575 115.700 0.196 0.000 2.607 16 S HA 0.730 5.160 4.470 -0.067 0.000 0.303 16 S C -1.487 173.174 174.600 0.102 0.000 1.086 16 S CA -0.655 57.612 58.200 0.112 0.000 0.995 16 S CB 1.921 65.156 63.200 0.059 0.000 1.084 16 S HN 0.720 nan 8.310 nan 0.000 0.507 17 C N 1.996 121.332 119.300 0.059 0.000 2.891 17 C HA 0.800 5.219 4.460 -0.067 0.000 0.342 17 C C -1.014 173.985 174.990 0.014 0.000 1.126 17 C CA -0.307 58.734 59.018 0.038 0.000 1.322 17 C CB 0.600 28.363 27.740 0.039 0.000 1.763 17 C HN 0.746 nan 8.230 nan 0.000 0.491 18 V N 5.443 125.353 119.914 -0.006 0.000 2.656 18 V HA 0.966 5.045 4.120 -0.067 0.000 0.307 18 V C 0.181 176.245 176.094 -0.050 0.000 1.051 18 V CA 0.787 63.074 62.300 -0.021 0.000 0.893 18 V CB 1.738 33.551 31.823 -0.017 0.000 0.999 18 V HN 1.292 nan 8.190 nan 0.000 0.426 19 G N 3.517 112.285 108.800 -0.052 0.000 2.569 19 G HA2 0.720 4.639 3.960 -0.067 0.000 0.300 19 G HA3 0.720 4.639 3.960 -0.067 0.000 0.300 19 G C -1.719 173.138 174.900 -0.072 0.000 1.269 19 G CA -0.607 44.438 45.100 -0.091 0.000 0.959 19 G HN 1.172 nan 8.290 nan 0.000 0.478 20 V N 0.565 120.428 119.914 -0.085 0.000 2.808 20 V HA 0.673 4.753 4.120 -0.067 0.000 0.308 20 V C -1.741 174.344 176.094 -0.015 0.000 1.099 20 V CA -1.018 61.269 62.300 -0.022 0.000 0.920 20 V CB 1.782 33.614 31.823 0.014 0.000 1.014 20 V HN 0.739 nan 8.190 nan 0.000 0.425 21 F N 6.291 126.164 119.950 -0.127 0.000 2.404 21 F HA 0.711 5.198 4.527 -0.068 0.000 0.358 21 F C -0.112 175.616 175.800 -0.119 0.000 1.120 21 F CA 0.389 58.309 58.000 -0.133 0.000 1.144 21 F CB 0.791 39.718 39.000 -0.121 0.000 1.133 21 F HN 0.651 nan 8.300 nan 0.000 0.495 22 Q N 4.152 123.596 119.800 -0.594 0.000 2.377 22 Q HA 0.246 4.545 4.340 -0.067 0.000 0.279 22 Q C -0.746 174.870 176.000 -0.640 0.000 1.049 22 Q CA -0.896 54.544 55.803 -0.605 0.000 0.825 22 Q CB 1.425 29.897 28.738 -0.444 0.000 1.401 22 Q HN 0.861 nan 8.270 nan 0.000 0.404 23 H N 1.409 120.286 119.070 -0.321 0.000 2.690 23 H HA -0.245 4.271 4.556 -0.067 0.000 0.309 23 H C 0.758 175.894 175.328 -0.320 0.000 1.138 23 H CA 1.036 56.939 56.048 -0.242 0.000 1.142 23 H CB -1.533 28.140 29.762 -0.147 0.000 1.410 23 H HN 1.065 nan 8.280 nan 0.000 0.409 24 G N -0.644 107.841 108.800 -0.524 0.000 2.148 24 G HA2 -0.334 3.585 3.960 -0.067 0.000 0.254 24 G HA3 -0.334 3.585 3.960 -0.067 0.000 0.254 24 G C 0.100 174.766 174.900 -0.391 0.000 0.981 24 G CA 0.581 45.416 45.100 -0.442 0.000 0.670 24 G HN 0.612 nan 8.290 nan 0.000 0.528 25 K N -0.848 119.194 120.400 -0.597 0.000 2.527 25 K HA 0.552 4.831 4.320 -0.067 0.000 0.260 25 K C -0.410 176.033 176.600 -0.263 0.000 0.937 25 K CA -0.955 55.197 56.287 -0.225 0.000 0.826 25 K CB 2.904 35.343 32.500 -0.102 0.000 1.359 25 K HN 0.033 nan 8.250 nan 0.000 0.434 26 V N 2.156 121.981 119.914 -0.148 0.000 2.461 26 V HA 0.136 4.215 4.120 -0.067 0.000 0.275 26 V C -0.090 175.860 176.094 -0.241 0.000 1.047 26 V CA -0.198 61.929 62.300 -0.287 0.000 0.955 26 V CB 1.036 32.341 31.823 -0.862 0.000 0.988 26 V HN 0.677 nan 8.190 nan 0.000 0.471 27 E N 5.250 125.334 120.200 -0.193 0.000 2.133 27 E HA 0.390 4.700 4.350 -0.067 0.000 0.274 27 E C -0.813 175.653 176.600 -0.223 0.000 0.930 27 E CA -0.544 55.741 56.400 -0.191 0.000 0.770 27 E CB 0.927 30.491 29.700 -0.227 0.000 1.104 27 E HN 0.451 nan 8.360 nan 0.000 0.403 28 I N 6.111 126.582 120.570 -0.164 0.000 2.352 28 I HA 0.204 4.334 4.170 -0.067 0.000 0.290 28 I C 0.245 176.243 176.117 -0.199 0.000 1.036 28 I CA -0.365 60.856 61.300 -0.131 0.000 1.336 28 I CB 0.326 38.305 38.000 -0.036 0.000 1.407 28 I HN 0.635 nan 8.210 nan 0.000 0.497 29 I N 5.567 126.004 120.570 -0.221 0.000 2.325 29 I HA 0.314 4.443 4.170 -0.067 0.000 0.291 29 I C 0.765 176.792 176.117 -0.149 0.000 1.019 29 I CA -0.415 60.703 61.300 -0.303 0.000 1.302 29 I CB 1.338 39.147 38.000 -0.318 0.000 1.401 29 I HN 0.627 nan 8.210 nan 0.000 0.485 30 A N 5.847 128.592 122.820 -0.125 0.000 2.388 30 A HA 0.319 4.599 4.320 -0.067 0.000 0.257 30 A C 0.158 177.733 177.584 -0.015 0.000 1.095 30 A CA -0.581 51.428 52.037 -0.047 0.000 0.791 30 A CB 0.112 19.097 19.000 -0.025 0.000 1.029 30 A HN 0.841 nan 8.150 nan 0.000 0.489 31 N N 0.900 119.600 118.700 -0.001 0.000 2.327 31 N HA 0.086 4.785 4.740 -0.067 0.000 0.257 31 N C 0.238 175.758 175.510 0.017 0.000 1.281 31 N CA 0.099 53.155 53.050 0.011 0.000 0.942 31 N CB 0.177 38.671 38.487 0.012 0.000 1.199 31 N HN 0.593 nan 8.380 nan 0.000 0.532 32 D N -2.157 118.253 120.400 0.017 0.000 2.378 32 D HA -0.113 4.487 4.640 -0.067 0.000 0.227 32 D C 0.527 176.834 176.300 0.012 0.000 1.012 32 D CA 0.875 54.885 54.000 0.017 0.000 0.905 32 D CB -0.151 40.658 40.800 0.015 0.000 0.895 32 D HN 0.453 nan 8.370 nan 0.000 0.532 33 Q N -0.442 119.363 119.800 0.009 0.000 2.282 33 Q HA 0.261 4.561 4.340 -0.067 0.000 0.206 33 Q C 1.399 177.405 176.000 0.008 0.000 0.878 33 Q CA 0.640 56.447 55.803 0.007 0.000 0.944 33 Q CB 0.852 29.592 28.738 0.003 0.000 1.100 33 Q HN 0.506 nan 8.270 nan 0.000 0.509 34 G N 1.553 110.359 108.800 0.010 0.000 2.157 34 G HA2 -0.190 3.730 3.960 -0.067 0.000 0.239 34 G HA3 -0.190 3.730 3.960 -0.067 0.000 0.239 34 G C -0.055 174.848 174.900 0.004 0.000 0.982 34 G CA -0.259 44.845 45.100 0.008 0.000 0.650 34 G HN 0.250 nan 8.290 nan 0.000 0.527 35 N N 0.203 118.908 118.700 0.009 0.000 2.426 35 N HA 0.400 5.099 4.740 -0.067 0.000 0.275 35 N C 1.127 176.641 175.510 0.006 0.000 1.019 35 N CA -0.465 52.592 53.050 0.011 0.000 0.941 35 N CB 1.125 39.631 38.487 0.033 0.000 1.123 35 N HN 0.278 nan 8.380 nan 0.000 0.486 36 R N -0.185 120.310 120.500 -0.008 0.000 2.323 36 R HA 0.013 4.312 4.340 -0.067 0.000 0.198 36 R C 0.372 176.672 176.300 0.000 0.000 0.988 36 R CA 0.569 56.660 56.100 -0.016 0.000 1.041 36 R CB 0.093 30.377 30.300 -0.027 0.000 0.926 36 R HN 0.643 nan 8.270 nan 0.000 0.476 37 T N -3.015 111.553 114.554 0.023 0.000 2.906 37 T HA 0.446 4.756 4.350 -0.067 0.000 0.295 37 T C -0.356 174.459 174.700 0.193 0.000 1.061 37 T CA -0.726 61.426 62.100 0.087 0.000 1.000 37 T CB 2.787 71.658 68.868 0.005 0.000 1.103 37 T HN -0.249 nan 8.240 nan 0.000 0.486 38 T N 3.632 118.337 114.554 0.252 0.000 2.879 38 T HA 0.563 4.873 4.350 -0.067 0.000 0.290 38 T C -2.878 171.878 174.700 0.094 0.000 0.993 38 T CA -1.142 61.056 62.100 0.162 0.000 0.975 38 T CB 1.633 70.540 68.868 0.065 0.000 0.981 38 T HN 0.455 nan 8.240 nan 0.000 0.439 39 P HA 0.122 nan 4.420 nan 0.000 0.265 39 P C -0.189 177.080 177.300 -0.051 0.000 1.193 39 P CA -0.133 62.720 63.100 -0.411 0.000 0.765 39 P CB 0.319 31.713 31.700 -0.510 0.000 0.823 40 S N 2.167 117.887 115.700 0.032 0.000 3.811 40 S HA 0.179 4.609 4.470 -0.067 0.000 0.205 40 S C -0.413 174.220 174.600 0.054 0.000 1.445 40 S CA 0.129 58.357 58.200 0.046 0.000 1.097 40 S CB -1.244 61.966 63.200 0.017 0.000 1.350 40 S HN 0.317 nan 8.310 nan 0.000 0.471 41 Y N 0.005 120.228 120.300 -0.129 0.000 2.485 41 Y HA 0.605 5.114 4.550 -0.069 0.000 0.345 41 Y C -0.095 175.694 175.900 -0.186 0.000 0.998 41 Y CA -1.216 56.816 58.100 -0.114 0.000 1.059 41 Y CB 1.625 40.019 38.460 -0.110 0.000 1.234 41 Y HN -0.008 nan 8.280 nan 0.000 0.461 42 V N 2.326 122.161 119.914 -0.131 0.000 2.569 42 V HA 0.816 4.896 4.120 -0.067 0.000 0.301 42 V C -0.710 175.103 176.094 -0.469 0.000 1.044 42 V CA -1.007 61.070 62.300 -0.372 0.000 0.874 42 V CB 1.429 32.957 31.823 -0.492 0.000 1.002 42 V HN 0.856 nan 8.190 nan 0.000 0.424 43 A N 4.550 127.051 122.820 -0.531 0.000 2.342 43 A HA 0.962 5.242 4.320 -0.067 0.000 0.323 43 A C -1.260 175.952 177.584 -0.619 0.000 1.125 43 A CA -0.375 51.439 52.037 -0.372 0.000 0.785 43 A CB 0.947 19.867 19.000 -0.133 0.000 1.221 43 A HN 0.653 nan 8.150 nan 0.000 0.463 44 F N 1.522 121.378 119.950 -0.157 0.000 2.460 44 F HA 0.525 5.011 4.527 -0.068 0.000 0.341 44 F C 0.972 176.776 175.800 0.007 0.000 1.130 44 F CA -0.193 57.660 58.000 -0.244 0.000 0.962 44 F CB 2.388 41.189 39.000 -0.332 0.000 1.171 44 F HN 0.691 nan 8.300 nan 0.000 0.436 45 T N -2.201 112.495 114.554 0.236 0.000 2.870 45 T HA 0.282 4.592 4.350 -0.067 0.000 0.277 45 T C 0.819 175.696 174.700 0.294 0.000 1.000 45 T CA -0.712 61.522 62.100 0.223 0.000 0.982 45 T CB 1.428 70.371 68.868 0.126 0.000 1.249 45 T HN 0.395 nan 8.240 nan 0.000 0.589 46 D N 0.588 121.095 120.400 0.179 0.000 2.182 46 D HA -0.064 4.535 4.640 -0.067 0.000 0.201 46 D C 2.013 178.380 176.300 0.112 0.000 0.986 46 D CA 2.216 56.293 54.000 0.128 0.000 0.847 46 D CB -0.135 40.713 40.800 0.081 0.000 0.942 46 D HN 0.842 nan 8.370 nan 0.000 0.467 47 T N -3.082 111.551 114.554 0.131 0.000 2.964 47 T HA 0.102 4.412 4.350 -0.067 0.000 0.249 47 T C 0.690 175.484 174.700 0.156 0.000 1.000 47 T CA -0.323 61.839 62.100 0.103 0.000 0.992 47 T CB 0.990 69.898 68.868 0.067 0.000 1.087 47 T HN 0.279 nan 8.240 nan 0.000 0.489 48 E N 0.272 120.605 120.200 0.222 0.000 2.445 48 E HA 0.485 4.795 4.350 -0.067 0.000 0.279 48 E C -1.486 175.210 176.600 0.160 0.000 1.018 48 E CA -1.253 55.271 56.400 0.207 0.000 0.816 48 E CB 1.798 31.549 29.700 0.084 0.000 1.356 48 E HN 0.130 nan 8.360 nan 0.000 0.462 49 R N 1.681 122.188 120.500 0.011 0.000 2.295 49 R HA 0.481 4.781 4.340 -0.067 0.000 0.324 49 R C -1.120 175.030 176.300 -0.250 0.000 0.968 49 R CA -0.502 55.422 56.100 -0.293 0.000 0.837 49 R CB 0.743 30.864 30.300 -0.299 0.000 1.133 49 R HN 0.519 nan 8.270 nan 0.000 0.450 50 L N 6.070 127.101 121.223 -0.321 0.000 2.334 50 L HA 0.595 4.895 4.340 -0.067 0.000 0.276 50 L C -0.473 176.247 176.870 -0.250 0.000 1.014 50 L CA -0.889 53.823 54.840 -0.214 0.000 0.815 50 L CB 2.015 43.988 42.059 -0.143 0.000 1.268 50 L HN 0.559 nan 8.230 nan 0.000 0.428 51 I N 1.488 121.956 120.570 -0.170 0.000 2.582 51 I HA 0.701 4.831 4.170 -0.067 0.000 0.292 51 I C 0.633 176.696 176.117 -0.089 0.000 1.066 51 I CA -0.365 60.847 61.300 -0.148 0.000 1.053 51 I CB 1.872 39.784 38.000 -0.147 0.000 1.241 51 I HN 0.819 nan 8.210 nan 0.000 0.421 52 G N 4.668 113.429 108.800 -0.065 0.000 2.509 52 G HA2 -0.245 3.675 3.960 -0.067 0.000 0.256 52 G HA3 -0.245 3.675 3.960 -0.067 0.000 0.256 52 G C 0.440 175.284 174.900 -0.094 0.000 1.152 52 G CA 0.329 45.394 45.100 -0.059 0.000 0.951 52 G HN 0.567 nan 8.290 nan 0.000 0.559 53 D N 0.868 121.223 120.400 -0.074 0.000 2.104 53 D HA -0.039 4.561 4.640 -0.067 0.000 0.194 53 D C 2.844 179.090 176.300 -0.091 0.000 0.994 53 D CA 2.288 56.238 54.000 -0.083 0.000 0.830 53 D CB -0.623 40.154 40.800 -0.037 0.000 0.959 53 D HN 0.795 nan 8.370 nan 0.000 0.452 54 A N 1.193 123.971 122.820 -0.069 0.000 1.972 54 A HA -0.066 4.213 4.320 -0.067 0.000 0.219 54 A C 2.324 179.864 177.584 -0.074 0.000 1.169 54 A CA 2.137 54.136 52.037 -0.062 0.000 0.635 54 A CB -0.508 18.461 19.000 -0.051 0.000 0.810 54 A HN 0.259 nan 8.150 nan 0.000 0.446 55 A N -0.255 122.513 122.820 -0.087 0.000 1.873 55 A HA -0.123 4.156 4.320 -0.067 0.000 0.215 55 A C 2.142 179.677 177.584 -0.081 0.000 1.186 55 A CA 1.870 53.866 52.037 -0.069 0.000 0.616 55 A CB -0.450 18.520 19.000 -0.049 0.000 0.823 55 A HN 0.519 nan 8.150 nan 0.000 0.442 56 K N -0.447 119.815 120.400 -0.231 0.000 2.057 56 K HA -0.177 4.103 4.320 -0.067 0.000 0.207 56 K C 1.552 178.006 176.600 -0.243 0.000 1.049 56 K CA 1.554 57.559 56.287 -0.469 0.000 0.931 56 K CB -0.196 31.830 32.500 -0.789 0.000 0.714 56 K HN 0.387 nan 8.250 nan 0.000 0.440 57 N N 1.209 119.815 118.700 -0.157 0.000 2.289 57 N HA -0.167 4.533 4.740 -0.067 0.000 0.184 57 N C 1.130 176.608 175.510 -0.053 0.000 1.016 57 N CA 1.242 54.237 53.050 -0.092 0.000 0.872 57 N CB -0.025 38.423 38.487 -0.064 0.000 0.973 57 N HN 0.442 nan 8.380 nan 0.000 0.433 58 Q N -0.597 119.179 119.800 -0.040 0.000 2.198 58 Q HA 0.263 4.562 4.340 -0.067 0.000 0.209 58 Q C 1.307 177.321 176.000 0.023 0.000 0.848 58 Q CA -0.037 55.764 55.803 -0.004 0.000 0.974 58 Q CB -0.257 28.483 28.738 0.002 0.000 1.115 58 Q HN -0.001 nan 8.270 nan 0.000 0.494 59 V N 0.631 120.557 119.914 0.021 0.000 2.380 59 V HA -0.314 3.766 4.120 -0.067 0.000 0.251 59 V C 2.078 178.221 176.094 0.082 0.000 1.063 59 V CA 2.355 64.703 62.300 0.079 0.000 1.055 59 V CB -0.672 31.201 31.823 0.084 0.000 0.657 59 V HN 0.593 nan 8.190 nan 0.000 0.455 60 A N -1.069 121.780 122.820 0.048 0.000 1.969 60 A HA -0.129 4.151 4.320 -0.067 0.000 0.218 60 A C 2.131 179.748 177.584 0.055 0.000 1.169 60 A CA 1.935 54.001 52.037 0.049 0.000 0.635 60 A CB -0.412 18.605 19.000 0.028 0.000 0.810 60 A HN 0.504 nan 8.150 nan 0.000 0.445 61 M N -1.158 118.473 119.600 0.051 0.000 2.447 61 M HA 0.088 4.528 4.480 -0.067 0.000 0.264 61 M C 0.557 176.898 176.300 0.069 0.000 1.095 61 M CA 0.886 56.217 55.300 0.052 0.000 1.125 61 M CB -0.916 31.709 32.600 0.041 0.000 1.389 61 M HN 0.475 nan 8.290 nan 0.000 0.459 62 N N 0.292 119.043 118.700 0.085 0.000 2.664 62 N HA 0.185 4.885 4.740 -0.067 0.000 0.287 62 N C -2.134 173.463 175.510 0.144 0.000 1.869 62 N CA -1.301 51.812 53.050 0.106 0.000 0.832 62 N CB 0.827 39.372 38.487 0.097 0.000 1.293 62 N HN -0.087 nan 8.380 nan 0.000 0.498 63 P HA -0.083 nan 4.420 nan 0.000 0.217 63 P C 1.098 178.550 177.300 0.253 0.000 1.151 63 P CA 1.312 64.536 63.100 0.207 0.000 0.828 63 P CB 0.008 31.814 31.700 0.176 0.000 0.788 64 T N -4.373 110.304 114.554 0.205 0.000 3.085 64 T HA 0.070 4.380 4.350 -0.067 0.000 0.263 64 T C 1.210 176.049 174.700 0.232 0.000 1.127 64 T CA 0.561 62.791 62.100 0.218 0.000 1.103 64 T CB -0.746 68.217 68.868 0.157 0.000 0.921 64 T HN -0.046 nan 8.240 nan 0.000 0.510 65 N N 1.041 119.869 118.700 0.213 0.000 2.235 65 N HA 0.171 4.871 4.740 -0.067 0.000 0.231 65 N C -0.780 174.873 175.510 0.238 0.000 1.177 65 N CA -0.041 53.141 53.050 0.220 0.000 0.874 65 N CB 1.228 39.842 38.487 0.212 0.000 1.097 65 N HN 0.344 nan 8.380 nan 0.000 0.518 66 T N 0.787 115.470 114.554 0.215 0.000 2.791 66 T HA 0.398 4.708 4.350 -0.067 0.000 0.288 66 T C 0.114 174.875 174.700 0.102 0.000 0.999 66 T CA -0.387 61.816 62.100 0.171 0.000 0.952 66 T CB 2.147 71.157 68.868 0.237 0.000 0.938 66 T HN -0.273 nan 8.240 nan 0.000 0.444 67 V N 5.585 125.392 119.914 -0.177 0.000 2.472 67 V HA 0.777 4.856 4.120 -0.067 0.000 0.290 67 V C -0.348 175.410 176.094 -0.561 0.000 1.037 67 V CA -0.670 61.186 62.300 -0.740 0.000 0.908 67 V CB 0.548 31.921 31.823 -0.750 0.000 0.985 67 V HN 0.873 nan 8.190 nan 0.000 0.454 68 F N 0.211 119.700 119.950 -0.768 0.000 2.754 68 F HA 0.759 5.246 4.527 -0.068 0.000 0.320 68 F C 0.194 175.712 175.800 -0.470 0.000 1.156 68 F CA -1.212 56.342 58.000 -0.743 0.000 0.950 68 F CB 1.040 39.327 39.000 -1.189 0.000 1.388 68 F HN 0.402 nan 8.300 nan 0.000 0.485 69 D N -0.546 119.770 120.400 -0.140 0.000 3.079 69 D HA -0.197 4.403 4.640 -0.067 0.000 0.214 69 D C 1.316 177.502 176.300 -0.189 0.000 1.145 69 D CA 1.054 55.024 54.000 -0.051 0.000 0.958 69 D CB -1.206 39.661 40.800 0.111 0.000 1.117 69 D HN 0.919 nan 8.370 nan 0.000 0.416 70 A N 0.236 122.904 122.820 -0.254 0.000 2.024 70 A HA -0.235 4.044 4.320 -0.067 0.000 0.220 70 A C 2.028 179.595 177.584 -0.028 0.000 1.164 70 A CA 2.126 54.046 52.037 -0.196 0.000 0.643 70 A CB -0.322 18.568 19.000 -0.185 0.000 0.806 70 A HN 0.347 nan 8.150 nan 0.000 0.451 71 K N -0.246 120.180 120.400 0.043 0.000 2.209 71 K HA -0.119 4.161 4.320 -0.067 0.000 0.204 71 K C 2.015 178.748 176.600 0.222 0.000 1.048 71 K CA 1.153 57.534 56.287 0.157 0.000 0.940 71 K CB -0.122 32.479 32.500 0.169 0.000 0.729 71 K HN 0.510 nan 8.250 nan 0.000 0.451 72 R N -0.035 120.593 120.500 0.215 0.000 2.189 72 R HA -0.024 4.276 4.340 -0.067 0.000 0.218 72 R C 1.925 178.375 176.300 0.250 0.000 1.074 72 R CA 0.746 57.018 56.100 0.287 0.000 0.991 72 R CB -0.001 30.568 30.300 0.449 0.000 0.883 72 R HN 0.224 nan 8.270 nan 0.000 0.457 73 L N 0.174 121.499 121.223 0.170 0.000 2.408 73 L HA 0.187 4.487 4.340 -0.067 0.000 0.215 73 L C 1.172 178.085 176.870 0.073 0.000 1.081 73 L CA -0.217 54.706 54.840 0.138 0.000 0.840 73 L CB 0.199 42.313 42.059 0.092 0.000 1.002 73 L HN 0.108 nan 8.230 nan 0.000 0.468 74 I N 0.953 121.550 120.570 0.046 0.000 2.710 74 I HA -0.001 4.129 4.170 -0.067 0.000 0.286 74 I C 1.343 177.406 176.117 -0.091 0.000 1.181 74 I CA 1.044 62.345 61.300 0.002 0.000 1.430 74 I CB 0.657 38.679 38.000 0.036 0.000 1.367 74 I HN 0.403 nan 8.210 nan 0.000 0.577 75 G N 5.922 114.678 108.800 -0.073 0.000 2.155 75 G HA2 -0.287 3.633 3.960 -0.067 0.000 0.257 75 G HA3 -0.287 3.633 3.960 -0.067 0.000 0.257 75 G C 0.300 175.153 174.900 -0.077 0.000 0.983 75 G CA 0.087 45.122 45.100 -0.109 0.000 0.676 75 G HN 0.652 nan 8.290 nan 0.000 0.528 76 R N -0.703 119.783 120.500 -0.023 0.000 2.828 76 R HA 0.693 4.993 4.340 -0.067 0.000 0.264 76 R C 0.408 176.739 176.300 0.053 0.000 1.022 76 R CA -0.977 55.128 56.100 0.009 0.000 1.021 76 R CB 1.219 31.536 30.300 0.027 0.000 1.163 76 R HN 0.190 nan 8.270 nan 0.000 0.494 77 R N 0.550 121.083 120.500 0.056 0.000 2.500 77 R HA 0.123 4.423 4.340 -0.067 0.000 0.277 77 R C 0.839 177.223 176.300 0.140 0.000 1.026 77 R CA -0.302 55.858 56.100 0.100 0.000 1.058 77 R CB 0.580 30.924 30.300 0.074 0.000 1.078 77 R HN 0.567 nan 8.270 nan 0.000 0.509 78 F N 2.229 122.207 119.950 0.046 0.000 2.095 78 F HA -0.244 4.243 4.527 -0.066 0.000 0.298 78 F C 1.454 177.275 175.800 0.034 0.000 1.104 78 F CA 2.302 60.332 58.000 0.050 0.000 1.232 78 F CB -0.000 39.028 39.000 0.046 0.000 0.987 78 F HN 0.707 nan 8.300 nan 0.000 0.475 79 D N -1.024 119.438 120.400 0.103 0.000 2.351 79 D HA -0.159 4.441 4.640 -0.067 0.000 0.216 79 D C 0.139 176.399 176.300 -0.067 0.000 0.968 79 D CA 0.633 54.633 54.000 -0.001 0.000 0.899 79 D CB -0.867 39.981 40.800 0.081 0.000 0.907 79 D HN 0.173 nan 8.370 nan 0.000 0.514 80 D N 0.315 120.682 120.400 -0.054 0.000 2.493 80 D HA 0.144 4.743 4.640 -0.067 0.000 0.240 80 D C 1.310 177.559 176.300 -0.085 0.000 1.142 80 D CA 0.336 54.308 54.000 -0.047 0.000 0.872 80 D CB 1.089 41.878 40.800 -0.018 0.000 1.173 80 D HN 0.196 nan 8.370 nan 0.000 0.467 81 A N 2.853 125.634 122.820 -0.065 0.000 1.940 81 A HA -0.189 4.091 4.320 -0.067 0.000 0.219 81 A C 2.174 179.707 177.584 -0.086 0.000 1.176 81 A CA 1.530 53.519 52.037 -0.079 0.000 0.631 81 A CB -0.644 18.323 19.000 -0.056 0.000 0.814 81 A HN 0.486 nan 8.150 nan 0.000 0.446 82 V N -0.274 119.611 119.914 -0.048 0.000 2.332 82 V HA -0.210 3.869 4.120 -0.067 0.000 0.248 82 V C 2.371 178.436 176.094 -0.048 0.000 1.055 82 V CA 2.587 64.876 62.300 -0.018 0.000 1.038 82 V CB -0.454 31.395 31.823 0.043 0.000 0.651 82 V HN 0.332 nan 8.190 nan 0.000 0.450 83 V N 0.137 120.017 119.914 -0.056 0.000 2.307 83 V HA -0.215 3.865 4.120 -0.067 0.000 0.245 83 V C 2.700 178.671 176.094 -0.206 0.000 1.045 83 V CA 2.155 64.418 62.300 -0.062 0.000 1.024 83 V CB -0.815 30.970 31.823 -0.064 0.000 0.651 83 V HN 0.538 nan 8.190 nan 0.000 0.449 84 Q N -0.224 119.420 119.800 -0.260 0.000 2.096 84 Q HA -0.200 4.099 4.340 -0.067 0.000 0.204 84 Q C 2.575 178.400 176.000 -0.291 0.000 0.982 84 Q CA 2.192 57.818 55.803 -0.295 0.000 0.850 84 Q CB -0.807 27.781 28.738 -0.251 0.000 0.901 84 Q HN 0.625 nan 8.270 nan 0.000 0.422 85 S N 0.744 116.283 115.700 -0.269 0.000 2.345 85 S HA -0.140 4.289 4.470 -0.067 0.000 0.220 85 S C 1.375 175.647 174.600 -0.546 0.000 1.031 85 S CA 1.305 59.308 58.200 -0.328 0.000 0.996 85 S CB -0.114 62.945 63.200 -0.235 0.000 0.882 85 S HN 0.234 nan 8.310 nan 0.000 0.445 86 D N 1.046 121.139 120.400 -0.513 0.000 2.182 86 D HA -0.100 4.499 4.640 -0.067 0.000 0.201 86 D C 1.876 177.339 176.300 -1.395 0.000 0.986 86 D CA 1.060 54.562 54.000 -0.831 0.000 0.847 86 D CB -0.371 40.066 40.800 -0.606 0.000 0.942 86 D HN 0.450 nan 8.370 nan 0.000 0.467 87 M N 0.461 119.506 119.600 -0.925 0.000 2.267 87 M HA -0.175 4.264 4.480 -0.067 0.000 0.263 87 M C 1.971 177.945 176.300 -0.543 0.000 1.063 87 M CA 1.234 56.157 55.300 -0.628 0.000 1.090 87 M CB -0.106 32.355 32.600 -0.231 0.000 1.392 87 M HN 0.051 nan 8.290 nan 0.000 0.422 88 K N -0.932 119.104 120.400 -0.606 0.000 2.283 88 K HA -0.162 4.118 4.320 -0.067 0.000 0.202 88 K C 1.169 177.559 176.600 -0.351 0.000 1.048 88 K CA 1.248 57.275 56.287 -0.433 0.000 0.948 88 K CB -0.415 31.851 32.500 -0.390 0.000 0.742 88 K HN 0.415 nan 8.250 nan 0.000 0.458 89 H N -0.450 118.362 119.070 -0.430 0.000 2.535 89 H HA 0.074 4.592 4.556 -0.065 0.000 0.273 89 H C 0.011 175.233 175.328 -0.176 0.000 0.983 89 H CA 0.145 56.003 56.048 -0.317 0.000 1.238 89 H CB -0.033 29.506 29.762 -0.372 0.000 1.412 89 H HN 0.217 nan 8.280 nan 0.000 0.562 90 W N 2.444 123.642 121.300 -0.169 0.000 2.469 90 W HA 0.266 4.887 4.660 -0.066 0.000 0.320 90 W C -1.547 174.722 176.519 -0.416 0.000 1.086 90 W CA -2.732 54.308 57.345 -0.507 0.000 1.211 90 W CB 0.682 29.317 29.460 -1.375 0.000 1.298 90 W HN -0.000 nan 8.180 nan 0.000 0.525 91 P HA -0.020 nan 4.420 nan 0.000 0.245 91 P C -0.010 177.354 177.300 0.106 0.000 1.206 91 P CA 0.516 63.676 63.100 0.099 0.000 0.781 91 P CB 0.025 31.868 31.700 0.239 0.000 0.994 92 F N -1.394 118.634 119.950 0.129 0.000 2.403 92 F HA 0.628 5.115 4.527 -0.067 0.000 0.326 92 F C 0.522 176.369 175.800 0.078 0.000 1.081 92 F CA -2.192 55.845 58.000 0.061 0.000 1.041 92 F CB 0.117 39.095 39.000 -0.037 0.000 1.234 92 F HN -0.366 nan 8.300 nan 0.000 0.503 93 M N 2.620 122.381 119.600 0.268 0.000 2.217 93 M HA 0.471 4.911 4.480 -0.067 0.000 0.354 93 M C -1.356 175.094 176.300 0.250 0.000 1.225 93 M CA -0.139 55.272 55.300 0.184 0.000 1.137 93 M CB 0.783 33.455 32.600 0.119 0.000 1.576 93 M HN 0.544 nan 8.290 nan 0.000 0.461 94 V N 6.258 126.311 119.914 0.232 0.000 2.448 94 V HA 0.625 4.704 4.120 -0.067 0.000 0.295 94 V C -0.453 175.801 176.094 0.268 0.000 1.025 94 V CA -0.781 61.684 62.300 0.275 0.000 0.859 94 V CB 1.423 33.470 31.823 0.374 0.000 0.988 94 V HN 0.743 nan 8.190 nan 0.000 0.431 95 V N 1.476 121.478 119.914 0.147 0.000 3.046 95 V HA 0.730 4.810 4.120 -0.067 0.000 0.316 95 V C -0.451 175.459 176.094 -0.306 0.000 1.104 95 V CA -0.932 61.337 62.300 -0.051 0.000 1.006 95 V CB 2.242 34.004 31.823 -0.102 0.000 1.058 95 V HN 0.720 nan 8.190 nan 0.000 0.440 96 N N 1.780 120.027 118.700 -0.754 0.000 2.437 96 N HA 0.299 4.998 4.740 -0.067 0.000 0.259 96 N C -1.306 173.982 175.510 -0.371 0.000 0.983 96 N CA -0.103 52.404 53.050 -0.905 0.000 0.937 96 N CB 1.168 38.793 38.487 -1.436 0.000 1.122 96 N HN 0.906 nan 8.380 nan 0.000 0.499 97 D N 3.201 123.491 120.400 -0.182 0.000 2.472 97 D HA 0.324 4.924 4.640 -0.067 0.000 0.234 97 D C -0.186 176.110 176.300 -0.008 0.000 1.088 97 D CA -0.289 53.665 54.000 -0.076 0.000 0.882 97 D CB 0.414 41.195 40.800 -0.032 0.000 1.037 97 D HN 0.703 nan 8.370 nan 0.000 0.520 98 A N 3.054 125.851 122.820 -0.038 0.000 2.596 98 A HA -0.045 4.235 4.320 -0.067 0.000 0.300 98 A C 1.514 179.107 177.584 0.015 0.000 1.495 98 A CA 1.777 53.808 52.037 -0.010 0.000 0.769 98 A CB -1.865 17.139 19.000 0.006 0.000 1.047 98 A HN 1.438 nan 8.150 nan 0.000 0.436 99 G N -2.037 106.772 108.800 0.014 0.000 2.217 99 G HA2 -0.252 3.668 3.960 -0.067 0.000 0.246 99 G HA3 -0.252 3.668 3.960 -0.067 0.000 0.246 99 G C 0.150 175.126 174.900 0.128 0.000 0.990 99 G CA 0.531 45.676 45.100 0.076 0.000 0.627 99 G HN 1.286 nan 8.290 nan 0.000 0.522 100 R N 1.387 121.959 120.500 0.121 0.000 2.407 100 R HA 0.489 4.788 4.340 -0.067 0.000 0.303 100 R C -2.630 173.804 176.300 0.223 0.000 0.981 100 R CA -1.777 54.435 56.100 0.187 0.000 0.905 100 R CB 1.902 32.343 30.300 0.236 0.000 1.099 100 R HN 0.180 nan 8.270 nan 0.000 0.459 101 P HA 0.184 nan 4.420 nan 0.000 0.279 101 P C -1.099 176.321 177.300 0.200 0.000 1.239 101 P CA -0.305 62.986 63.100 0.317 0.000 0.789 101 P CB 1.115 33.014 31.700 0.332 0.000 0.933 102 K N 1.160 121.616 120.400 0.094 0.000 2.468 102 K HA 0.372 4.652 4.320 -0.067 0.000 0.252 102 K C -0.515 176.083 176.600 -0.003 0.000 0.932 102 K CA -1.109 55.148 56.287 -0.050 0.000 0.794 102 K CB 2.624 34.965 32.500 -0.264 0.000 1.241 102 K HN 0.291 nan 8.250 nan 0.000 0.428 103 V N -0.129 119.776 119.914 -0.016 0.000 2.583 103 V HA 0.321 4.401 4.120 -0.067 0.000 0.287 103 V C -0.262 175.806 176.094 -0.044 0.000 1.051 103 V CA -0.477 61.826 62.300 0.005 0.000 1.010 103 V CB 1.234 32.985 31.823 -0.120 0.000 0.988 103 V HN 0.831 nan 8.190 nan 0.000 0.478 104 Q N 3.176 122.975 119.800 -0.002 0.000 2.333 104 Q HA 0.731 5.031 4.340 -0.067 0.000 0.267 104 Q C -1.001 174.981 176.000 -0.029 0.000 1.012 104 Q CA -0.682 55.085 55.803 -0.060 0.000 0.824 104 Q CB 2.158 30.867 28.738 -0.049 0.000 1.290 104 Q HN 1.101 nan 8.270 nan 0.000 0.449 105 V N 0.052 119.908 119.914 -0.097 0.000 3.141 105 V HA 0.628 4.707 4.120 -0.067 0.000 0.312 105 V C -0.929 175.149 176.094 -0.027 0.000 1.157 105 V CA -1.033 61.228 62.300 -0.065 0.000 1.041 105 V CB 2.151 33.839 31.823 -0.224 0.000 1.071 105 V HN 0.678 nan 8.190 nan 0.000 0.441 106 E N 1.574 121.806 120.200 0.052 0.000 2.197 106 E HA 0.524 4.833 4.350 -0.067 0.000 0.281 106 E C -1.775 174.953 176.600 0.213 0.000 0.995 106 E CA -0.178 56.279 56.400 0.096 0.000 0.808 106 E CB 1.808 31.565 29.700 0.094 0.000 1.093 106 E HN 0.770 nan 8.360 nan 0.000 0.394 107 Y N 1.848 122.167 120.300 0.032 0.000 2.358 107 Y HA 0.139 4.649 4.550 -0.067 0.000 0.324 107 Y C -0.174 175.770 175.900 0.074 0.000 1.123 107 Y CA -1.425 56.731 58.100 0.093 0.000 1.067 107 Y CB 0.721 39.243 38.460 0.102 0.000 1.230 107 Y HN 0.578 nan 8.280 nan 0.000 0.429 108 K N 4.386 124.787 120.400 0.003 0.000 2.975 108 K HA -0.231 4.048 4.320 -0.067 0.000 0.257 108 K C 0.857 177.413 176.600 -0.072 0.000 1.005 108 K CA 1.262 57.469 56.287 -0.134 0.000 0.738 108 K CB -1.535 30.737 32.500 -0.381 0.000 1.236 108 K HN 1.525 nan 8.250 nan 0.000 0.483 109 G N -0.384 108.415 108.800 -0.001 0.000 2.157 109 G HA2 -0.290 3.629 3.960 -0.067 0.000 0.248 109 G HA3 -0.290 3.629 3.960 -0.067 0.000 0.248 109 G C -0.234 174.658 174.900 -0.013 0.000 0.979 109 G CA 0.553 45.653 45.100 -0.000 0.000 0.650 109 G HN 0.453 nan 8.290 nan 0.000 0.529 110 E N 0.077 120.264 120.200 -0.021 0.000 2.277 110 E HA 0.565 4.874 4.350 -0.067 0.000 0.266 110 E C -0.380 176.214 176.600 -0.011 0.000 0.901 110 E CA -0.589 55.793 56.400 -0.031 0.000 0.782 110 E CB 1.355 31.016 29.700 -0.065 0.000 1.228 110 E HN 0.094 nan 8.360 nan 0.000 0.424 111 T N 3.529 118.063 114.554 -0.033 0.000 2.761 111 T HA 0.263 4.572 4.350 -0.067 0.000 0.296 111 T C -0.288 174.351 174.700 -0.102 0.000 0.934 111 T CA -0.424 61.645 62.100 -0.051 0.000 1.091 111 T CB 0.251 69.085 68.868 -0.056 0.000 0.896 111 T HN 0.096 nan 8.240 nan 0.000 0.515 112 K N 2.092 122.408 120.400 -0.140 0.000 2.435 112 K HA 0.657 4.936 4.320 -0.067 0.000 0.251 112 K C -0.514 175.819 176.600 -0.445 0.000 0.954 112 K CA -0.823 55.288 56.287 -0.293 0.000 0.820 112 K CB 2.356 34.723 32.500 -0.222 0.000 1.292 112 K HN 0.698 nan 8.250 nan 0.000 0.436 113 S N 0.542 115.828 115.700 -0.691 0.000 2.568 113 S HA 0.834 5.264 4.470 -0.067 0.000 0.293 113 S C -0.882 173.113 174.600 -1.008 0.000 1.089 113 S CA -0.774 57.048 58.200 -0.631 0.000 0.945 113 S CB 0.912 63.866 63.200 -0.410 0.000 1.077 113 S HN 0.375 nan 8.310 nan 0.000 0.485 114 F N 0.350 120.124 119.950 -0.293 0.000 2.578 114 F HA 0.493 4.980 4.527 -0.068 0.000 0.311 114 F C -0.722 174.939 175.800 -0.233 0.000 1.094 114 F CA -1.012 56.840 58.000 -0.246 0.000 0.923 114 F CB 1.242 40.151 39.000 -0.150 0.000 1.230 114 F HN 0.575 nan 8.300 nan 0.000 0.450 115 Y N 2.744 123.118 120.300 0.125 0.000 2.457 115 Y HA 0.151 4.661 4.550 -0.068 0.000 0.341 115 Y C -1.401 174.535 175.900 0.060 0.000 1.240 115 Y CA -1.414 56.726 58.100 0.067 0.000 1.437 115 Y CB 0.031 38.520 38.460 0.048 0.000 1.328 115 Y HN 0.383 nan 8.280 nan 0.000 0.588 116 P HA -0.250 nan 4.420 nan 0.000 0.216 116 P C 1.217 178.564 177.300 0.078 0.000 1.154 116 P CA 2.206 65.358 63.100 0.086 0.000 0.865 116 P CB 0.198 31.943 31.700 0.076 0.000 0.789 117 E N 0.329 120.594 120.200 0.108 0.000 2.208 117 E HA -0.191 4.119 4.350 -0.067 0.000 0.193 117 E C 1.649 178.297 176.600 0.079 0.000 0.988 117 E CA 1.183 57.626 56.400 0.071 0.000 0.828 117 E CB -0.880 28.847 29.700 0.046 0.000 0.763 117 E HN 0.361 nan 8.360 nan 0.000 0.478 118 E N 1.009 121.293 120.200 0.140 0.000 2.047 118 E HA -0.109 4.201 4.350 -0.067 0.000 0.191 118 E C 2.363 178.978 176.600 0.024 0.000 0.987 118 E CA 1.383 57.862 56.400 0.132 0.000 0.799 118 E CB -0.011 29.859 29.700 0.284 0.000 0.752 118 E HN 0.076 nan 8.360 nan 0.000 0.449 119 V N 1.104 121.021 119.914 0.006 0.000 2.287 119 V HA -0.277 3.803 4.120 -0.067 0.000 0.248 119 V C 2.274 178.317 176.094 -0.084 0.000 1.053 119 V CA 1.991 64.239 62.300 -0.088 0.000 1.027 119 V CB -0.485 31.269 31.823 -0.115 0.000 0.646 119 V HN 0.202 nan 8.190 nan 0.000 0.447 120 S N 0.460 116.135 115.700 -0.041 0.000 2.419 120 S HA -0.182 4.248 4.470 -0.067 0.000 0.233 120 S C 2.219 176.805 174.600 -0.023 0.000 1.016 120 S CA 1.540 59.723 58.200 -0.027 0.000 0.974 120 S CB -0.370 62.834 63.200 0.006 0.000 0.786 120 S HN 0.841 nan 8.310 nan 0.000 0.492 121 S N 1.777 117.469 115.700 -0.014 0.000 2.399 121 S HA -0.080 4.350 4.470 -0.067 0.000 0.231 121 S C 1.817 176.395 174.600 -0.036 0.000 1.022 121 S CA 1.038 59.232 58.200 -0.011 0.000 0.983 121 S CB -0.498 62.708 63.200 0.010 0.000 0.803 121 S HN 0.473 nan 8.310 nan 0.000 0.480 122 M N 0.938 120.495 119.600 -0.072 0.000 2.156 122 M HA -0.001 4.439 4.480 -0.067 0.000 0.264 122 M C 2.294 178.539 176.300 -0.091 0.000 1.067 122 M CA 1.207 56.443 55.300 -0.106 0.000 1.131 122 M CB -0.704 31.785 32.600 -0.186 0.000 1.368 122 M HN 0.206 nan 8.290 nan 0.000 0.416 123 V N 1.137 121.001 119.914 -0.083 0.000 2.287 123 V HA -0.270 3.809 4.120 -0.067 0.000 0.248 123 V C 2.364 178.438 176.094 -0.032 0.000 1.053 123 V CA 1.802 64.068 62.300 -0.056 0.000 1.027 123 V CB -0.759 31.037 31.823 -0.045 0.000 0.646 123 V HN 0.464 nan 8.190 nan 0.000 0.447 124 L N -0.508 120.700 121.223 -0.024 0.000 2.046 124 L HA -0.185 4.114 4.340 -0.067 0.000 0.208 124 L C 2.664 179.527 176.870 -0.013 0.000 1.077 124 L CA 1.948 56.781 54.840 -0.012 0.000 0.747 124 L CB -0.996 41.060 42.059 -0.005 0.000 0.896 124 L HN 0.358 nan 8.230 nan 0.000 0.432 125 T N -0.533 114.009 114.554 -0.020 0.000 2.684 125 T HA -0.257 4.053 4.350 -0.067 0.000 0.267 125 T C 1.925 176.613 174.700 -0.019 0.000 1.036 125 T CA 1.787 63.876 62.100 -0.018 0.000 1.148 125 T CB -0.115 68.738 68.868 -0.026 0.000 0.863 125 T HN 0.102 nan 8.240 nan 0.000 0.436 126 K N 0.837 121.219 120.400 -0.029 0.000 2.026 126 K HA -0.010 4.269 4.320 -0.067 0.000 0.208 126 K C 2.137 178.731 176.600 -0.010 0.000 1.048 126 K CA 1.321 57.593 56.287 -0.025 0.000 0.929 126 K CB -0.363 32.115 32.500 -0.038 0.000 0.713 126 K HN 0.137 nan 8.250 nan 0.000 0.439 127 M N 1.078 120.673 119.600 -0.007 0.000 2.117 127 M HA -0.119 4.321 4.480 -0.067 0.000 0.262 127 M C 2.091 178.393 176.300 0.004 0.000 1.065 127 M CA 1.690 56.990 55.300 0.001 0.000 1.114 127 M CB -1.088 31.514 32.600 0.002 0.000 1.361 127 M HN 0.232 nan 8.290 nan 0.000 0.408 128 K N 0.758 121.160 120.400 0.003 0.000 2.032 128 K HA -0.201 4.079 4.320 -0.067 0.000 0.209 128 K C 1.785 178.394 176.600 0.014 0.000 1.048 128 K CA 1.802 58.094 56.287 0.009 0.000 0.927 128 K CB -0.050 32.454 32.500 0.006 0.000 0.712 128 K HN 0.403 nan 8.250 nan 0.000 0.441 129 E N 0.469 120.675 120.200 0.009 0.000 2.110 129 E HA -0.177 4.133 4.350 -0.067 0.000 0.193 129 E C 2.097 178.711 176.600 0.024 0.000 0.988 129 E CA 1.313 57.721 56.400 0.013 0.000 0.804 129 E CB -0.124 29.578 29.700 0.004 0.000 0.745 129 E HN 0.368 nan 8.360 nan 0.000 0.458 130 I N 1.173 121.755 120.570 0.021 0.000 2.163 130 I HA -0.311 3.819 4.170 -0.067 0.000 0.243 130 I C 2.543 178.693 176.117 0.054 0.000 1.085 130 I CA 1.152 62.470 61.300 0.029 0.000 1.347 130 I CB -0.298 37.709 38.000 0.012 0.000 1.044 130 I HN 0.101 nan 8.210 nan 0.000 0.408 131 A N 0.217 123.065 122.820 0.047 0.000 1.902 131 A HA -0.230 4.049 4.320 -0.067 0.000 0.217 131 A C 2.199 179.847 177.584 0.107 0.000 1.181 131 A CA 1.741 53.825 52.037 0.079 0.000 0.623 131 A CB -0.593 18.435 19.000 0.047 0.000 0.818 131 A HN 0.461 nan 8.150 nan 0.000 0.443 132 E N -0.268 119.970 120.200 0.064 0.000 2.106 132 E HA -0.075 4.234 4.350 -0.067 0.000 0.192 132 E C 2.312 178.941 176.600 0.048 0.000 0.984 132 E CA 0.799 57.227 56.400 0.047 0.000 0.806 132 E CB -0.288 29.428 29.700 0.027 0.000 0.750 132 E HN 0.625 nan 8.360 nan 0.000 0.458 133 A N 0.911 123.768 122.820 0.061 0.000 1.883 133 A HA -0.243 4.036 4.320 -0.067 0.000 0.217 133 A C 2.062 179.691 177.584 0.076 0.000 1.186 133 A CA 1.598 53.670 52.037 0.058 0.000 0.624 133 A CB -0.801 18.236 19.000 0.062 0.000 0.822 133 A HN 0.427 nan 8.150 nan 0.000 0.444 134 Y N 0.198 120.496 120.300 -0.003 0.000 2.200 134 Y HA -0.041 4.469 4.550 -0.067 0.000 0.290 134 Y C 1.856 177.755 175.900 -0.001 0.000 1.137 134 Y CA 1.812 59.911 58.100 -0.003 0.000 1.163 134 Y CB -0.179 38.278 38.460 -0.005 0.000 0.988 134 Y HN 0.190 nan 8.280 nan 0.000 0.518 135 L N -0.656 120.542 121.223 -0.041 0.000 2.341 135 L HA 0.150 4.450 4.340 -0.067 0.000 0.214 135 L C 1.767 178.578 176.870 -0.099 0.000 1.115 135 L CA 0.731 55.507 54.840 -0.106 0.000 0.820 135 L CB -0.708 41.362 42.059 0.020 0.000 0.944 135 L HN 0.438 nan 8.230 nan 0.000 0.452 136 G N 1.550 110.313 108.800 -0.061 0.000 2.221 136 G HA2 -0.299 3.621 3.960 -0.067 0.000 0.265 136 G HA3 -0.299 3.621 3.960 -0.067 0.000 0.265 136 G C 0.101 174.985 174.900 -0.026 0.000 1.041 136 G CA 0.889 45.962 45.100 -0.045 0.000 0.807 136 G HN 0.546 nan 8.290 nan 0.000 0.502 137 K N -1.923 118.469 120.400 -0.013 0.000 2.579 137 K HA 0.682 4.962 4.320 -0.067 0.000 0.284 137 K C -0.015 176.587 176.600 0.004 0.000 0.990 137 K CA -0.427 55.856 56.287 -0.006 0.000 0.880 137 K CB 0.463 32.958 32.500 -0.009 0.000 1.488 137 K HN 0.537 nan 8.250 nan 0.000 0.425 138 T N -0.859 113.697 114.554 0.004 0.000 2.918 138 T HA 0.310 4.619 4.350 -0.067 0.000 0.302 138 T C 0.079 174.785 174.700 0.010 0.000 1.045 138 T CA -0.601 61.503 62.100 0.008 0.000 1.114 138 T CB 0.793 69.665 68.868 0.006 0.000 0.965 138 T HN 0.313 nan 8.240 nan 0.000 0.540 139 V N 3.694 123.616 119.914 0.013 0.000 2.384 139 V HA 0.373 4.453 4.120 -0.067 0.000 0.287 139 V C 0.735 176.835 176.094 0.010 0.000 1.020 139 V CA -0.495 61.813 62.300 0.013 0.000 0.850 139 V CB 1.453 33.287 31.823 0.018 0.000 0.987 139 V HN 1.213 nan 8.190 nan 0.000 0.436 140 T N 2.451 117.011 114.554 0.009 0.000 3.085 140 T HA 0.156 4.466 4.350 -0.067 0.000 0.241 140 T C 0.746 175.449 174.700 0.006 0.000 0.988 140 T CA -0.003 62.101 62.100 0.007 0.000 1.117 140 T CB 0.184 69.056 68.868 0.007 0.000 0.978 140 T HN 0.524 nan 8.240 nan 0.000 0.454 141 N N 2.113 120.817 118.700 0.006 0.000 2.499 141 N HA 0.629 5.328 4.740 -0.067 0.000 0.281 141 N C -0.788 174.725 175.510 0.004 0.000 1.098 141 N CA 0.001 53.054 53.050 0.005 0.000 0.979 141 N CB 1.499 39.989 38.487 0.004 0.000 1.121 141 N HN 0.417 nan 8.380 nan 0.000 0.466 142 A N 1.237 124.057 122.820 0.001 0.000 2.574 142 A HA 0.518 4.798 4.320 -0.067 0.000 0.297 142 A C -0.889 176.692 177.584 -0.006 0.000 1.062 142 A CA -0.638 51.398 52.037 -0.001 0.000 0.686 142 A CB 1.140 20.140 19.000 -0.000 0.000 1.285 142 A HN 0.325 nan 8.150 nan 0.000 0.403 143 V N 1.439 121.347 119.914 -0.010 0.000 2.481 143 V HA 0.538 4.617 4.120 -0.067 0.000 0.286 143 V C -0.263 175.820 176.094 -0.018 0.000 1.042 143 V CA -0.298 61.992 62.300 -0.017 0.000 0.928 143 V CB 1.392 33.201 31.823 -0.024 0.000 0.986 143 V HN 0.677 nan 8.190 nan 0.000 0.462 144 V N 3.833 123.735 119.914 -0.020 0.000 2.604 144 V HA 0.565 4.645 4.120 -0.067 0.000 0.305 144 V C 0.238 176.308 176.094 -0.040 0.000 1.043 144 V CA -0.571 61.716 62.300 -0.022 0.000 0.888 144 V CB 2.375 34.193 31.823 -0.009 0.000 0.995 144 V HN 1.004 nan 8.190 nan 0.000 0.429 145 T N 1.512 116.031 114.554 -0.057 0.000 2.934 145 T HA 0.867 5.177 4.350 -0.067 0.000 0.283 145 T C -0.363 174.244 174.700 -0.155 0.000 1.005 145 T CA -0.568 61.472 62.100 -0.099 0.000 1.041 145 T CB 1.812 70.621 68.868 -0.098 0.000 1.042 145 T HN 1.089 nan 8.240 nan 0.000 0.505 146 V N -2.743 117.025 119.914 -0.244 0.000 3.188 146 V HA 0.755 4.834 4.120 -0.067 0.000 0.305 146 V C -3.303 172.430 176.094 -0.601 0.000 1.232 146 V CA -3.240 58.765 62.300 -0.492 0.000 1.043 146 V CB 1.386 32.965 31.823 -0.406 0.000 1.068 146 V HN 0.699 nan 8.190 nan 0.000 0.439 147 P HA 0.282 nan 4.420 nan 0.000 0.268 147 P C 0.772 177.669 177.300 -0.671 0.000 1.205 147 P CA 0.639 63.199 63.100 -0.900 0.000 0.771 147 P CB 1.023 31.820 31.700 -1.504 0.000 0.858 148 A N 3.382 125.972 122.820 -0.384 0.000 2.032 148 A HA -0.224 4.056 4.320 -0.067 0.000 0.221 148 A C 1.507 179.053 177.584 -0.063 0.000 1.165 148 A CA 1.806 53.743 52.037 -0.167 0.000 0.645 148 A CB -1.634 17.328 19.000 -0.063 0.000 0.807 148 A HN 0.759 nan 8.150 nan 0.000 0.453 149 Y N -4.095 116.225 120.300 0.034 0.000 2.490 149 Y HA 0.495 5.006 4.550 -0.066 0.000 0.281 149 Y C 0.270 176.300 175.900 0.216 0.000 1.174 149 Y CA -1.860 56.297 58.100 0.095 0.000 1.295 149 Y CB -0.687 37.817 38.460 0.074 0.000 1.062 149 Y HN 0.051 nan 8.280 nan 0.000 0.522 150 F N 4.250 124.069 119.950 -0.219 0.000 2.607 150 F HA 0.054 4.540 4.527 -0.068 0.000 0.374 150 F C 0.753 176.551 175.800 -0.002 0.000 1.104 150 F CA -0.853 57.095 58.000 -0.087 0.000 1.296 150 F CB -0.012 38.895 39.000 -0.156 0.000 1.085 150 F HN 0.344 nan 8.300 nan 0.000 0.584 151 N N 1.216 119.969 118.700 0.088 0.000 2.448 151 N HA 0.126 4.826 4.740 -0.067 0.000 0.274 151 N C 0.434 175.948 175.510 0.007 0.000 1.239 151 N CA -0.448 52.626 53.050 0.039 0.000 0.982 151 N CB 0.260 38.754 38.487 0.011 0.000 1.199 151 N HN 0.350 nan 8.380 nan 0.000 0.576 152 D N -0.590 119.813 120.400 0.005 0.000 2.149 152 D HA -0.109 4.491 4.640 -0.067 0.000 0.198 152 D C 1.474 177.759 176.300 -0.026 0.000 0.990 152 D CA 1.308 55.308 54.000 -0.000 0.000 0.839 152 D CB -0.369 40.432 40.800 0.002 0.000 0.948 152 D HN 0.547 nan 8.370 nan 0.000 0.460 153 S N 0.611 116.281 115.700 -0.050 0.000 2.356 153 S HA -0.171 4.258 4.470 -0.067 0.000 0.223 153 S C 1.952 176.482 174.600 -0.117 0.000 1.032 153 S CA 0.950 59.108 58.200 -0.071 0.000 1.005 153 S CB -0.194 62.965 63.200 -0.067 0.000 0.867 153 S HN 0.380 nan 8.310 nan 0.000 0.449 154 Q N 0.568 120.238 119.800 -0.217 0.000 2.119 154 Q HA -0.004 4.295 4.340 -0.067 0.000 0.201 154 Q C 2.423 178.338 176.000 -0.142 0.000 0.972 154 Q CA 0.951 56.505 55.803 -0.416 0.000 0.847 154 Q CB -0.143 27.908 28.738 -1.145 0.000 0.903 154 Q HN 0.443 nan 8.270 nan 0.000 0.433 155 R N 0.309 120.808 120.500 -0.002 0.000 2.073 155 R HA -0.182 4.117 4.340 -0.067 0.000 0.234 155 R C 2.315 178.640 176.300 0.042 0.000 1.134 155 R CA 1.454 57.611 56.100 0.096 0.000 0.952 155 R CB -0.188 30.164 30.300 0.086 0.000 0.850 155 R HN 0.128 nan 8.270 nan 0.000 0.433 156 Q N 0.784 120.587 119.800 0.004 0.000 2.124 156 Q HA -0.065 4.234 4.340 -0.067 0.000 0.202 156 Q C 1.914 177.910 176.000 -0.007 0.000 0.977 156 Q CA 1.967 57.767 55.803 -0.004 0.000 0.850 156 Q CB -0.223 28.505 28.738 -0.017 0.000 0.901 156 Q HN 0.347 nan 8.270 nan 0.000 0.429 157 A N -0.888 121.920 122.820 -0.020 0.000 1.930 157 A HA -0.149 4.130 4.320 -0.067 0.000 0.217 157 A C 2.259 179.853 177.584 0.017 0.000 1.175 157 A CA 1.862 53.889 52.037 -0.017 0.000 0.627 157 A CB -0.903 18.074 19.000 -0.038 0.000 0.815 157 A HN 0.475 nan 8.150 nan 0.000 0.443 158 T N -0.462 114.121 114.554 0.048 0.000 2.777 158 T HA -0.122 4.187 4.350 -0.067 0.000 0.266 158 T C 1.984 176.710 174.700 0.044 0.000 1.040 158 T CA 1.616 63.762 62.100 0.077 0.000 1.141 158 T CB -0.138 68.817 68.868 0.145 0.000 0.868 158 T HN 0.597 nan 8.240 nan 0.000 0.444 159 K N 0.764 121.183 120.400 0.032 0.000 2.057 159 K HA -0.161 4.119 4.320 -0.067 0.000 0.207 159 K C 1.789 178.396 176.600 0.013 0.000 1.049 159 K CA 1.633 57.931 56.287 0.019 0.000 0.931 159 K CB -0.109 32.399 32.500 0.013 0.000 0.714 159 K HN 0.150 nan 8.250 nan 0.000 0.440 160 D N 0.572 120.977 120.400 0.008 0.000 2.123 160 D HA -0.170 4.430 4.640 -0.067 0.000 0.196 160 D C 1.764 178.072 176.300 0.014 0.000 0.992 160 D CA 1.371 55.373 54.000 0.004 0.000 0.833 160 D CB -0.291 40.503 40.800 -0.011 0.000 0.954 160 D HN 0.364 nan 8.370 nan 0.000 0.455 161 A N 0.825 123.658 122.820 0.020 0.000 1.883 161 A HA -0.077 4.202 4.320 -0.067 0.000 0.217 161 A C 2.420 180.014 177.584 0.018 0.000 1.186 161 A CA 2.275 54.326 52.037 0.024 0.000 0.624 161 A CB -1.198 17.819 19.000 0.028 0.000 0.822 161 A HN 0.314 nan 8.150 nan 0.000 0.444 162 G N -1.091 107.718 108.800 0.016 0.000 2.446 162 G HA2 -0.198 3.722 3.960 -0.067 0.000 0.217 162 G HA3 -0.198 3.722 3.960 -0.067 0.000 0.217 162 G C 1.588 176.495 174.900 0.011 0.000 1.168 162 G CA 1.714 46.821 45.100 0.012 0.000 0.771 162 G HN 0.439 nan 8.290 nan 0.000 0.551 163 T N 1.407 115.968 114.554 0.012 0.000 2.720 163 T HA -0.074 4.236 4.350 -0.067 0.000 0.268 163 T C 2.361 177.070 174.700 0.016 0.000 1.037 163 T CA 1.100 63.207 62.100 0.012 0.000 1.144 163 T CB -0.175 68.698 68.868 0.009 0.000 0.864 163 T HN 0.274 nan 8.240 nan 0.000 0.444 164 I N 1.183 121.765 120.570 0.021 0.000 2.614 164 I HA -0.061 4.068 4.170 -0.067 0.000 0.258 164 I C 2.429 178.560 176.117 0.023 0.000 1.189 164 I CA 0.685 62.002 61.300 0.029 0.000 1.462 164 I CB -0.272 37.754 38.000 0.042 0.000 1.092 164 I HN 0.154 nan 8.210 nan 0.000 0.442 165 A N 0.468 123.297 122.820 0.015 0.000 2.302 165 A HA 0.384 4.663 4.320 -0.067 0.000 0.219 165 A C 1.764 179.354 177.584 0.009 0.000 1.243 165 A CA 0.562 52.604 52.037 0.009 0.000 0.856 165 A CB -0.714 18.288 19.000 0.003 0.000 0.893 165 A HN 0.528 nan 8.150 nan 0.000 0.491 166 G N -0.939 107.869 108.800 0.013 0.000 2.160 166 G HA2 -0.228 3.692 3.960 -0.067 0.000 0.251 166 G HA3 -0.228 3.692 3.960 -0.067 0.000 0.251 166 G C -0.008 174.897 174.900 0.009 0.000 1.008 166 G CA 0.557 45.664 45.100 0.012 0.000 0.724 166 G HN 0.479 nan 8.290 nan 0.000 0.514 167 L N -0.012 121.216 121.223 0.009 0.000 2.334 167 L HA 0.505 4.804 4.340 -0.067 0.000 0.275 167 L C -0.066 176.808 176.870 0.007 0.000 1.036 167 L CA -1.188 53.656 54.840 0.007 0.000 0.807 167 L CB 1.203 43.266 42.059 0.006 0.000 1.231 167 L HN -0.017 nan 8.230 nan 0.000 0.438 168 N N 1.664 120.368 118.700 0.006 0.000 2.457 168 N HA 0.223 4.923 4.740 -0.067 0.000 0.250 168 N C -0.811 174.701 175.510 0.003 0.000 0.982 168 N CA -0.323 52.730 53.050 0.005 0.000 0.941 168 N CB 2.005 40.495 38.487 0.004 0.000 1.120 168 N HN 0.179 nan 8.380 nan 0.000 0.505 169 V N 4.166 124.081 119.914 0.003 0.000 2.405 169 V HA 0.088 4.167 4.120 -0.067 0.000 0.264 169 V C 1.908 178.002 176.094 -0.000 0.000 1.048 169 V CA -0.202 62.099 62.300 0.001 0.000 0.966 169 V CB 0.437 32.261 31.823 0.003 0.000 1.015 169 V HN 0.599 nan 8.190 nan 0.000 0.477 170 L N 3.345 124.567 121.223 -0.003 0.000 2.141 170 L HA 0.029 4.329 4.340 -0.067 0.000 0.209 170 L C 0.921 177.787 176.870 -0.006 0.000 1.094 170 L CA 1.172 56.010 54.840 -0.004 0.000 0.763 170 L CB 0.017 42.073 42.059 -0.006 0.000 0.908 170 L HN 0.708 nan 8.230 nan 0.000 0.437 171 C N -0.841 118.454 119.300 -0.009 0.000 3.292 171 C HA 0.381 4.800 4.460 -0.067 0.000 0.368 171 C C -1.137 173.844 174.990 -0.015 0.000 1.141 171 C CA -1.083 57.929 59.018 -0.011 0.000 1.194 171 C CB 1.340 29.071 27.740 -0.016 0.000 1.533 171 C HN 0.017 nan 8.230 nan 0.000 0.532 172 I N 5.759 126.321 120.570 -0.013 0.000 2.304 172 I HA 0.468 4.598 4.170 -0.067 0.000 0.291 172 I C 0.359 176.453 176.117 -0.038 0.000 1.018 172 I CA 0.124 61.414 61.300 -0.018 0.000 1.260 172 I CB 0.710 38.713 38.000 0.005 0.000 1.390 172 I HN 0.640 nan 8.210 nan 0.000 0.475 173 I N 4.077 124.609 120.570 -0.064 0.000 2.910 173 I HA 0.590 4.720 4.170 -0.067 0.000 0.310 173 I C -0.157 175.881 176.117 -0.132 0.000 1.043 173 I CA -0.968 60.274 61.300 -0.097 0.000 1.053 173 I CB 1.855 39.789 38.000 -0.110 0.000 1.242 173 I HN 0.266 nan 8.210 nan 0.000 0.452 174 N N 2.857 121.458 118.700 -0.164 0.000 2.520 174 N HA 0.104 4.803 4.740 -0.067 0.000 0.273 174 N C 0.492 175.889 175.510 -0.188 0.000 1.155 174 N CA -0.131 52.805 53.050 -0.189 0.000 0.967 174 N CB 1.359 39.738 38.487 -0.181 0.000 1.092 174 N HN 0.713 nan 8.380 nan 0.000 0.457 175 E N 2.131 122.216 120.200 -0.192 0.000 2.048 175 E HA -0.203 4.106 4.350 -0.067 0.000 0.202 175 E C -0.793 175.742 176.600 -0.107 0.000 1.021 175 E CA 1.474 57.787 56.400 -0.144 0.000 0.825 175 E CB -0.671 28.935 29.700 -0.156 0.000 0.756 175 E HN 0.583 nan 8.360 nan 0.000 0.454 176 P HA -0.118 nan 4.420 nan 0.000 0.218 176 P C 1.175 178.422 177.300 -0.089 0.000 1.149 176 P CA 1.458 64.520 63.100 -0.064 0.000 0.817 176 P CB -0.010 31.660 31.700 -0.050 0.000 0.785 177 T N 0.284 114.712 114.554 -0.209 0.000 2.737 177 T HA -0.033 4.276 4.350 -0.067 0.000 0.265 177 T C 2.107 176.628 174.700 -0.298 0.000 1.038 177 T CA 1.575 63.403 62.100 -0.453 0.000 1.144 177 T CB -0.890 67.547 68.868 -0.718 0.000 0.866 177 T HN 0.061 nan 8.240 nan 0.000 0.434 178 A N 1.695 124.404 122.820 -0.184 0.000 1.917 178 A HA -0.026 4.254 4.320 -0.067 0.000 0.219 178 A C 2.629 180.218 177.584 0.009 0.000 1.182 178 A CA 2.123 54.113 52.037 -0.078 0.000 0.633 178 A CB -1.171 17.794 19.000 -0.058 0.000 0.819 178 A HN 0.529 nan 8.150 nan 0.000 0.448 179 A N -0.529 122.306 122.820 0.026 0.000 1.930 179 A HA 0.211 4.491 4.320 -0.067 0.000 0.217 179 A C 2.477 180.179 177.584 0.197 0.000 1.175 179 A CA 1.966 54.069 52.037 0.111 0.000 0.627 179 A CB -0.896 18.166 19.000 0.104 0.000 0.815 179 A HN 1.074 nan 8.150 nan 0.000 0.443 180 A N 0.020 122.933 122.820 0.155 0.000 1.898 180 A HA -0.044 4.236 4.320 -0.067 0.000 0.216 180 A C 2.088 179.835 177.584 0.272 0.000 1.181 180 A CA 1.424 53.606 52.037 0.243 0.000 0.620 180 A CB -0.574 18.635 19.000 0.348 0.000 0.819 180 A HN 0.479 nan 8.150 nan 0.000 0.442 181 I N -0.114 120.589 120.570 0.221 0.000 2.286 181 I HA -0.291 3.839 4.170 -0.067 0.000 0.248 181 I C 2.939 179.143 176.117 0.145 0.000 1.115 181 I CA 0.989 62.403 61.300 0.190 0.000 1.392 181 I CB -0.311 37.756 38.000 0.111 0.000 1.065 181 I HN 0.361 nan 8.210 nan 0.000 0.418 182 A N 0.078 122.973 122.820 0.124 0.000 1.940 182 A HA -0.235 4.045 4.320 -0.067 0.000 0.219 182 A C 1.934 179.392 177.584 -0.209 0.000 1.176 182 A CA 1.595 53.643 52.037 0.019 0.000 0.631 182 A CB -0.915 17.998 19.000 -0.145 0.000 0.814 182 A HN 0.487 nan 8.150 nan 0.000 0.446 183 Y N -0.544 119.733 120.300 -0.038 0.000 2.490 183 Y HA 0.318 4.827 4.550 -0.067 0.000 0.281 183 Y C 1.782 177.687 175.900 0.007 0.000 1.174 183 Y CA 0.270 58.344 58.100 -0.042 0.000 1.295 183 Y CB -0.171 38.267 38.460 -0.037 0.000 1.062 183 Y HN 0.448 nan 8.280 nan 0.000 0.522 184 G N 0.567 109.447 108.800 0.134 0.000 2.249 184 G HA2 -0.309 3.611 3.960 -0.067 0.000 0.273 184 G HA3 -0.309 3.611 3.960 -0.067 0.000 0.273 184 G C 0.866 175.821 174.900 0.092 0.000 1.036 184 G CA 0.627 45.788 45.100 0.101 0.000 0.824 184 G HN 0.492 nan 8.290 nan 0.000 0.504 185 L N 0.185 121.482 121.223 0.123 0.000 2.291 185 L HA 0.063 4.363 4.340 -0.067 0.000 0.214 185 L C 2.318 179.174 176.870 -0.022 0.000 1.120 185 L CA 1.322 56.199 54.840 0.062 0.000 0.799 185 L CB -0.235 41.874 42.059 0.084 0.000 0.925 185 L HN 0.458 nan 8.230 nan 0.000 0.446 186 D N -0.471 119.925 120.400 -0.007 0.000 2.328 186 D HA -0.104 4.495 4.640 -0.067 0.000 0.226 186 D C 1.389 177.648 176.300 -0.068 0.000 1.066 186 D CA 0.348 54.273 54.000 -0.127 0.000 0.861 186 D CB 0.011 40.767 40.800 -0.073 0.000 0.912 186 D HN 0.226 nan 8.370 nan 0.000 0.521 187 K N 0.070 120.454 120.400 -0.026 0.000 2.393 187 K HA 0.094 4.374 4.320 -0.067 0.000 0.193 187 K C 0.528 177.108 176.600 -0.034 0.000 1.026 187 K CA 0.032 56.307 56.287 -0.020 0.000 1.064 187 K CB 0.607 33.109 32.500 0.003 0.000 0.833 187 K HN 0.064 nan 8.250 nan 0.000 0.521 188 K N 1.214 121.583 120.400 -0.052 0.000 2.154 188 K HA 0.275 4.554 4.320 -0.067 0.000 0.264 188 K C -0.272 176.286 176.600 -0.070 0.000 1.008 188 K CA -0.334 55.918 56.287 -0.058 0.000 0.937 188 K CB 1.683 34.141 32.500 -0.071 0.000 1.002 188 K HN -0.223 nan 8.250 nan 0.000 0.469 189 V N 0.344 120.222 119.914 -0.060 0.000 3.126 189 V HA 0.720 4.799 4.120 -0.067 0.000 0.314 189 V C 0.469 176.526 176.094 -0.061 0.000 1.138 189 V CA -0.011 62.254 62.300 -0.058 0.000 1.034 189 V CB 1.511 33.309 31.823 -0.041 0.000 1.075 189 V HN 1.108 nan 8.190 nan 0.000 0.442 190 G N 0.856 109.622 108.800 -0.056 0.000 2.418 190 G HA2 0.319 4.239 3.960 -0.067 0.000 0.206 190 G HA3 0.319 4.239 3.960 -0.067 0.000 0.206 190 G C 0.051 174.912 174.900 -0.065 0.000 1.202 190 G CA 0.069 45.136 45.100 -0.054 0.000 1.061 190 G HN 1.779 nan 8.290 nan 0.000 0.563 191 A N 0.453 123.232 122.820 -0.069 0.000 2.466 191 A HA 0.549 4.828 4.320 -0.067 0.000 0.238 191 A C 0.940 178.461 177.584 -0.106 0.000 1.074 191 A CA 1.134 53.129 52.037 -0.070 0.000 0.774 191 A CB -0.281 18.686 19.000 -0.056 0.000 1.015 191 A HN 1.662 nan 8.150 nan 0.000 0.498 192 E N 1.227 121.379 120.200 -0.080 0.000 2.437 192 E HA 0.316 4.626 4.350 -0.067 0.000 0.263 192 E C -0.419 176.092 176.600 -0.148 0.000 1.030 192 E CA 0.146 56.491 56.400 -0.091 0.000 0.934 192 E CB 0.425 30.102 29.700 -0.040 0.000 0.943 192 E HN 0.551 nan 8.360 nan 0.000 0.444 193 R N 2.217 122.618 120.500 -0.166 0.000 2.686 193 R HA 0.329 4.628 4.340 -0.067 0.000 0.286 193 R C -0.997 175.350 176.300 0.078 0.000 0.969 193 R CA -0.868 55.091 56.100 -0.235 0.000 0.898 193 R CB 1.692 31.754 30.300 -0.398 0.000 1.183 193 R HN 0.601 nan 8.270 nan 0.000 0.456 194 N N 0.525 119.461 118.700 0.393 0.000 2.421 194 N HA 0.368 5.068 4.740 -0.067 0.000 0.285 194 N C -1.227 174.381 175.510 0.162 0.000 1.027 194 N CA -0.547 52.636 53.050 0.221 0.000 0.918 194 N CB 2.011 40.606 38.487 0.180 0.000 1.152 194 N HN 0.083 nan 8.380 nan 0.000 0.485 195 V N 2.774 122.751 119.914 0.106 0.000 2.487 195 V HA 0.352 4.431 4.120 -0.067 0.000 0.298 195 V C -0.425 175.707 176.094 0.064 0.000 1.028 195 V CA -0.809 61.532 62.300 0.069 0.000 0.860 195 V CB 1.664 33.533 31.823 0.077 0.000 0.991 195 V HN 0.530 nan 8.190 nan 0.000 0.427 196 L N 5.927 127.166 121.223 0.027 0.000 2.282 196 L HA 0.607 4.906 4.340 -0.067 0.000 0.288 196 L C -0.817 176.076 176.870 0.039 0.000 1.033 196 L CA -0.325 54.547 54.840 0.053 0.000 0.807 196 L CB 0.866 42.979 42.059 0.089 0.000 1.209 196 L HN 0.457 nan 8.230 nan 0.000 0.423 197 I N 5.483 126.091 120.570 0.063 0.000 2.321 197 I HA 0.215 4.345 4.170 -0.067 0.000 0.291 197 I C -0.643 175.546 176.117 0.121 0.000 0.998 197 I CA -0.222 61.120 61.300 0.069 0.000 1.227 197 I CB 1.073 39.095 38.000 0.037 0.000 1.368 197 I HN 0.513 nan 8.210 nan 0.000 0.466 198 F N 6.465 126.426 119.950 0.018 0.000 2.347 198 F HA 0.380 4.862 4.527 -0.075 0.000 0.366 198 F C -0.221 175.655 175.800 0.127 0.000 1.107 198 F CA -0.446 57.611 58.000 0.095 0.000 1.058 198 F CB 0.619 39.688 39.000 0.114 0.000 1.236 198 F HN 0.376 nan 8.300 nan 0.000 0.456 199 D N 7.054 127.436 120.400 -0.030 0.000 2.446 199 D HA 0.200 4.799 4.640 -0.067 0.000 0.251 199 D C -1.727 174.645 176.300 0.120 0.000 1.137 199 D CA -0.320 53.715 54.000 0.059 0.000 0.890 199 D CB 1.086 41.888 40.800 0.004 0.000 1.071 199 D HN 0.507 nan 8.370 nan 0.000 0.528 200 L N 4.018 125.356 121.223 0.192 0.000 2.276 200 L HA 0.721 5.020 4.340 -0.067 0.000 0.286 200 L C 0.455 177.421 176.870 0.160 0.000 1.024 200 L CA -0.112 54.856 54.840 0.212 0.000 0.826 200 L CB 1.278 43.431 42.059 0.156 0.000 1.211 200 L HN 0.363 nan 8.230 nan 0.000 0.422 201 G N 2.399 111.276 108.800 0.129 0.000 2.940 201 G HA2 0.427 4.346 3.960 -0.067 0.000 0.164 201 G HA3 0.427 4.346 3.960 -0.067 0.000 0.164 201 G C 0.597 175.548 174.900 0.085 0.000 1.326 201 G CA -0.015 45.148 45.100 0.105 0.000 1.020 201 G HN 0.679 nan 8.290 nan 0.000 0.586 202 G N -1.225 107.642 108.800 0.112 0.000 2.492 202 G HA2 0.334 4.254 3.960 -0.067 0.000 0.214 202 G HA3 0.334 4.254 3.960 -0.067 0.000 0.214 202 G C 1.185 176.119 174.900 0.057 0.000 1.147 202 G CA 1.425 46.593 45.100 0.112 0.000 0.809 202 G HN 1.022 nan 8.290 nan 0.000 0.533 203 G N -0.722 108.121 108.800 0.072 0.000 2.727 203 G HA2 0.367 4.286 3.960 -0.067 0.000 0.207 203 G HA3 0.367 4.286 3.960 -0.067 0.000 0.207 203 G C 0.483 175.399 174.900 0.027 0.000 1.060 203 G CA 0.994 46.124 45.100 0.050 0.000 0.814 203 G HN 0.686 nan 8.290 nan 0.000 0.576 204 T N -2.166 112.423 114.554 0.058 0.000 2.906 204 T HA 0.671 4.980 4.350 -0.067 0.000 0.295 204 T C -1.717 173.074 174.700 0.151 0.000 1.061 204 T CA -0.917 61.231 62.100 0.079 0.000 1.000 204 T CB 2.676 71.594 68.868 0.083 0.000 1.103 204 T HN 0.130 nan 8.240 nan 0.000 0.486 205 F N 1.838 121.765 119.950 -0.038 0.000 2.460 205 F HA 0.606 5.100 4.527 -0.056 0.000 0.341 205 F C -1.521 174.226 175.800 -0.088 0.000 1.130 205 F CA -1.532 56.414 58.000 -0.089 0.000 0.962 205 F CB 1.353 40.296 39.000 -0.096 0.000 1.171 205 F HN 0.625 nan 8.300 nan 0.000 0.436 206 D N 5.874 125.990 120.400 -0.473 0.000 2.629 206 D HA 0.394 4.993 4.640 -0.067 0.000 0.250 206 D C -1.064 174.864 176.300 -0.619 0.000 1.126 206 D CA -0.209 53.510 54.000 -0.467 0.000 0.852 206 D CB 2.953 43.675 40.800 -0.129 0.000 1.335 206 D HN 0.234 nan 8.370 nan 0.000 0.518 207 V N 1.873 121.428 119.914 -0.600 0.000 2.398 207 V HA 0.404 4.484 4.120 -0.067 0.000 0.286 207 V C -0.084 175.924 176.094 -0.143 0.000 1.026 207 V CA -0.287 61.809 62.300 -0.340 0.000 0.868 207 V CB 1.656 33.299 31.823 -0.300 0.000 0.982 207 V HN 0.489 nan 8.190 nan 0.000 0.443 208 S N 5.711 121.378 115.700 -0.054 0.000 2.521 208 S HA 0.694 5.124 4.470 -0.067 0.000 0.295 208 S C -0.602 174.021 174.600 0.039 0.000 1.098 208 S CA -0.475 57.723 58.200 -0.004 0.000 0.999 208 S CB 1.727 64.924 63.200 -0.005 0.000 1.034 208 S HN 0.523 nan 8.310 nan 0.000 0.483 209 I N 3.417 124.020 120.570 0.055 0.000 2.362 209 I HA 0.403 4.533 4.170 -0.067 0.000 0.289 209 I C -0.928 175.242 176.117 0.089 0.000 0.994 209 I CA -0.510 60.837 61.300 0.079 0.000 1.158 209 I CB 0.984 39.037 38.000 0.087 0.000 1.315 209 I HN 0.340 nan 8.210 nan 0.000 0.451 210 L N 5.618 126.907 121.223 0.111 0.000 2.334 210 L HA 0.616 4.916 4.340 -0.067 0.000 0.276 210 L C -0.208 176.736 176.870 0.122 0.000 1.014 210 L CA -0.627 54.302 54.840 0.150 0.000 0.815 210 L CB 1.940 44.146 42.059 0.245 0.000 1.268 210 L HN 0.452 nan 8.230 nan 0.000 0.428 211 T N 3.092 117.707 114.554 0.102 0.000 2.824 211 T HA 0.698 5.007 4.350 -0.067 0.000 0.280 211 T C -0.273 174.412 174.700 -0.026 0.000 0.995 211 T CA -0.287 61.843 62.100 0.049 0.000 1.009 211 T CB 1.424 70.319 68.868 0.046 0.000 0.955 211 T HN 0.294 nan 8.240 nan 0.000 0.452 212 I N 2.299 122.801 120.570 -0.113 0.000 2.466 212 I HA 0.471 4.601 4.170 -0.067 0.000 0.289 212 I C -0.198 175.795 176.117 -0.207 0.000 1.026 212 I CA -0.630 60.498 61.300 -0.287 0.000 1.078 212 I CB 2.114 39.845 38.000 -0.448 0.000 1.249 212 I HN 0.552 nan 8.210 nan 0.000 0.429 213 E N 6.006 126.089 120.200 -0.195 0.000 2.281 213 E HA 0.208 4.518 4.350 -0.067 0.000 0.266 213 E C -1.271 175.252 176.600 -0.127 0.000 0.893 213 E CA -0.458 55.861 56.400 -0.135 0.000 0.798 213 E CB 1.041 30.690 29.700 -0.085 0.000 1.245 213 E HN 0.628 nan 8.360 nan 0.000 0.410 214 D N 3.460 123.789 120.400 -0.117 0.000 2.723 214 D HA -0.205 4.395 4.640 -0.067 0.000 0.236 214 D C 0.726 176.965 176.300 -0.101 0.000 1.138 214 D CA 1.662 55.608 54.000 -0.090 0.000 0.676 214 D CB -1.375 39.389 40.800 -0.060 0.000 1.069 214 D HN 0.992 nan 8.370 nan 0.000 0.430 215 G N -1.228 107.475 108.800 -0.161 0.000 2.179 215 G HA2 -0.309 3.611 3.960 -0.067 0.000 0.260 215 G HA3 -0.309 3.611 3.960 -0.067 0.000 0.260 215 G C 0.267 175.060 174.900 -0.178 0.000 0.977 215 G CA 0.324 45.323 45.100 -0.168 0.000 0.641 215 G HN 0.489 nan 8.290 nan 0.000 0.533 216 I N 0.912 121.373 120.570 -0.181 0.000 2.331 216 I HA 0.546 4.676 4.170 -0.067 0.000 0.292 216 I C 0.267 176.280 176.117 -0.173 0.000 0.998 216 I CA -1.253 59.992 61.300 -0.091 0.000 1.267 216 I CB 0.527 38.509 38.000 -0.029 0.000 1.386 216 I HN -0.057 nan 8.210 nan 0.000 0.476 217 F N 4.021 123.974 119.950 0.004 0.000 2.397 217 F HA 0.417 4.903 4.527 -0.068 0.000 0.331 217 F C 0.703 176.510 175.800 0.010 0.000 1.090 217 F CA -0.368 57.636 58.000 0.007 0.000 1.065 217 F CB 1.222 40.226 39.000 0.007 0.000 1.184 217 F HN 0.438 nan 8.300 nan 0.000 0.499 218 E N 1.778 122.105 120.200 0.212 0.000 2.260 218 E HA 0.387 4.697 4.350 -0.067 0.000 0.266 218 E C -1.736 174.947 176.600 0.139 0.000 0.887 218 E CA -0.629 55.853 56.400 0.137 0.000 0.777 218 E CB 1.926 31.675 29.700 0.082 0.000 1.205 218 E HN 0.389 nan 8.360 nan 0.000 0.414 219 V N 6.516 126.495 119.914 0.108 0.000 2.387 219 V HA 0.050 4.130 4.120 -0.067 0.000 0.260 219 V C 1.236 177.373 176.094 0.071 0.000 1.054 219 V CA -0.093 62.257 62.300 0.084 0.000 0.967 219 V CB 0.691 32.547 31.823 0.055 0.000 1.036 219 V HN 0.643 nan 8.190 nan 0.000 0.481 220 K N 2.738 123.181 120.400 0.072 0.000 2.076 220 K HA 0.062 4.342 4.320 -0.067 0.000 0.204 220 K C 0.891 177.523 176.600 0.053 0.000 1.051 220 K CA 1.034 57.358 56.287 0.062 0.000 0.949 220 K CB 0.240 32.779 32.500 0.066 0.000 0.726 220 K HN 0.807 nan 8.250 nan 0.000 0.443 221 S N -0.714 115.017 115.700 0.052 0.000 2.588 221 S HA 0.431 4.860 4.470 -0.067 0.000 0.269 221 S C -0.742 173.878 174.600 0.033 0.000 1.157 221 S CA -0.843 57.382 58.200 0.041 0.000 0.824 221 S CB 2.073 65.296 63.200 0.039 0.000 1.126 221 S HN 0.122 nan 8.310 nan 0.000 0.464 222 T N -1.126 113.441 114.554 0.023 0.000 2.893 222 T HA 0.929 5.238 4.350 -0.067 0.000 0.293 222 T C -0.287 174.393 174.700 -0.034 0.000 1.027 222 T CA -0.359 61.744 62.100 0.006 0.000 0.988 222 T CB 1.226 70.127 68.868 0.055 0.000 1.043 222 T HN 1.845 nan 8.240 nan 0.000 0.461 223 A N 0.863 123.627 122.820 -0.094 0.000 2.567 223 A HA 1.107 5.387 4.320 -0.067 0.000 0.289 223 A C 0.232 177.660 177.584 -0.260 0.000 1.177 223 A CA -0.301 51.655 52.037 -0.134 0.000 0.694 223 A CB 1.210 20.149 19.000 -0.102 0.000 1.292 223 A HN 2.303 nan 8.150 nan 0.000 0.425 224 G N -0.777 107.875 108.800 -0.247 0.000 2.302 224 G HA2 0.442 4.362 3.960 -0.067 0.000 0.264 224 G HA3 0.442 4.362 3.960 -0.067 0.000 0.264 224 G C -2.215 172.638 174.900 -0.079 0.000 1.335 224 G CA 0.214 45.103 45.100 -0.352 0.000 0.982 224 G HN 1.219 nan 8.290 nan 0.000 0.473 225 D N -0.389 120.016 120.400 0.009 0.000 2.613 225 D HA 0.489 5.089 4.640 -0.067 0.000 0.230 225 D C 1.414 177.759 176.300 0.074 0.000 1.365 225 D CA 0.460 54.516 54.000 0.094 0.000 0.976 225 D CB 1.286 42.206 40.800 0.201 0.000 1.415 225 D HN 0.719 nan 8.370 nan 0.000 0.589 226 T N -0.171 114.399 114.554 0.027 0.000 3.113 226 T HA -0.030 4.280 4.350 -0.067 0.000 0.263 226 T C 0.746 175.324 174.700 -0.203 0.000 1.143 226 T CA 0.834 62.900 62.100 -0.057 0.000 1.090 226 T CB -0.163 68.653 68.868 -0.087 0.000 0.922 226 T HN 0.449 nan 8.240 nan 0.000 0.521 227 H N 0.163 119.263 119.070 0.051 0.000 2.587 227 H HA 0.438 4.952 4.556 -0.070 0.000 0.245 227 H C -0.668 174.666 175.328 0.011 0.000 1.238 227 H CA -0.456 55.610 56.048 0.030 0.000 0.963 227 H CB 0.471 30.238 29.762 0.008 0.000 1.904 227 H HN 0.252 nan 8.280 nan 0.000 0.584 228 L N 0.987 122.263 121.223 0.088 0.000 2.439 228 L HA 0.643 4.943 4.340 -0.067 0.000 0.270 228 L C -0.658 176.193 176.870 -0.033 0.000 0.972 228 L CA -0.168 54.691 54.840 0.032 0.000 0.836 228 L CB 1.718 43.834 42.059 0.095 0.000 1.255 228 L HN 0.464 nan 8.230 nan 0.000 0.404 229 G N 1.861 110.532 108.800 -0.214 0.000 2.619 229 G HA2 0.376 4.296 3.960 -0.067 0.000 0.305 229 G HA3 0.376 4.296 3.960 -0.067 0.000 0.305 229 G C 0.439 174.919 174.900 -0.699 0.000 1.330 229 G CA 0.055 44.986 45.100 -0.282 0.000 0.789 229 G HN 0.644 nan 8.290 nan 0.000 0.487 230 G N -0.522 108.025 108.800 -0.422 0.000 2.450 230 G HA2 -0.145 3.775 3.960 -0.067 0.000 0.220 230 G HA3 -0.145 3.775 3.960 -0.067 0.000 0.220 230 G C 1.330 176.109 174.900 -0.202 0.000 1.130 230 G CA 1.826 46.738 45.100 -0.313 0.000 0.760 230 G HN 0.764 nan 8.290 nan 0.000 0.557 231 E N 1.031 121.154 120.200 -0.129 0.000 2.118 231 E HA -0.151 4.158 4.350 -0.067 0.000 0.195 231 E C 1.818 178.383 176.600 -0.057 0.000 0.992 231 E CA 1.659 58.038 56.400 -0.036 0.000 0.804 231 E CB -0.221 29.479 29.700 -0.002 0.000 0.741 231 E HN 0.434 nan 8.360 nan 0.000 0.458 232 D N -0.595 119.689 120.400 -0.195 0.000 2.183 232 D HA -0.115 4.485 4.640 -0.067 0.000 0.203 232 D C 1.547 177.887 176.300 0.067 0.000 0.969 232 D CA 0.736 54.671 54.000 -0.108 0.000 0.842 232 D CB -0.149 40.561 40.800 -0.150 0.000 0.957 232 D HN 0.298 nan 8.370 nan 0.000 0.484 233 F N 2.030 122.049 119.950 0.115 0.000 2.186 233 F HA -0.065 4.417 4.527 -0.075 0.000 0.299 233 F C 2.111 178.042 175.800 0.219 0.000 1.090 233 F CA 0.316 58.403 58.000 0.146 0.000 1.307 233 F CB -1.002 38.194 39.000 0.326 0.000 1.019 233 F HN -0.154 nan 8.300 nan 0.000 0.489 234 D N 0.234 120.841 120.400 0.345 0.000 2.123 234 D HA -0.165 4.434 4.640 -0.067 0.000 0.196 234 D C 1.903 178.319 176.300 0.194 0.000 0.992 234 D CA 1.148 55.304 54.000 0.260 0.000 0.833 234 D CB -0.548 40.355 40.800 0.171 0.000 0.954 234 D HN 0.182 nan 8.370 nan 0.000 0.455 235 N N 0.616 119.395 118.700 0.132 0.000 2.223 235 N HA -0.085 4.615 4.740 -0.067 0.000 0.185 235 N C 1.758 177.315 175.510 0.079 0.000 1.016 235 N CA 0.500 53.602 53.050 0.087 0.000 0.863 235 N CB -0.032 38.482 38.487 0.045 0.000 0.983 235 N HN 0.139 nan 8.380 nan 0.000 0.429 236 R N 0.643 121.195 120.500 0.085 0.000 2.096 236 R HA 0.041 4.341 4.340 -0.067 0.000 0.235 236 R C 2.150 178.468 176.300 0.030 0.000 1.127 236 R CA 0.798 56.915 56.100 0.028 0.000 0.968 236 R CB -0.533 29.749 30.300 -0.029 0.000 0.861 236 R HN 0.399 nan 8.270 nan 0.000 0.440 237 M N -0.037 119.627 119.600 0.107 0.000 2.132 237 M HA -0.124 4.316 4.480 -0.067 0.000 0.263 237 M C 2.361 178.732 176.300 0.118 0.000 1.065 237 M CA 1.272 56.631 55.300 0.099 0.000 1.122 237 M CB -0.395 32.377 32.600 0.287 0.000 1.365 237 M HN -0.144 nan 8.290 nan 0.000 0.411 238 V N 1.418 121.438 119.914 0.177 0.000 2.255 238 V HA -0.322 3.757 4.120 -0.067 0.000 0.247 238 V C 1.728 177.884 176.094 0.103 0.000 1.051 238 V CA 2.446 64.851 62.300 0.174 0.000 1.018 238 V CB -1.113 30.776 31.823 0.111 0.000 0.641 238 V HN 0.531 nan 8.190 nan 0.000 0.445 239 N N -0.695 118.039 118.700 0.056 0.000 2.094 239 N HA -0.269 4.431 4.740 -0.067 0.000 0.191 239 N C 1.890 177.415 175.510 0.025 0.000 1.023 239 N CA 1.565 54.631 53.050 0.027 0.000 0.857 239 N CB -0.357 38.139 38.487 0.016 0.000 1.013 239 N HN 0.639 nan 8.380 nan 0.000 0.426 240 H N -0.089 118.907 119.070 -0.123 0.000 2.352 240 H HA -0.105 4.414 4.556 -0.063 0.000 0.299 240 H C 1.247 176.484 175.328 -0.151 0.000 1.097 240 H CA 1.713 57.627 56.048 -0.223 0.000 1.311 240 H CB -0.180 29.315 29.762 -0.446 0.000 1.377 240 H HN 0.189 nan 8.280 nan 0.000 0.504 241 F N -0.546 119.429 119.950 0.042 0.000 2.512 241 F HA 0.091 4.584 4.527 -0.057 0.000 0.296 241 F C 2.335 178.078 175.800 -0.095 0.000 1.110 241 F CA 0.299 58.307 58.000 0.013 0.000 1.446 241 F CB -0.352 38.750 39.000 0.170 0.000 1.092 241 F HN 0.190 nan 8.300 nan 0.000 0.554 242 I N -0.265 120.338 120.570 0.054 0.000 2.252 242 I HA -0.287 3.843 4.170 -0.067 0.000 0.245 242 I C 2.605 178.733 176.117 0.017 0.000 1.102 242 I CA 1.149 62.428 61.300 -0.033 0.000 1.385 242 I CB -0.630 37.334 38.000 -0.060 0.000 1.064 242 I HN 0.089 nan 8.210 nan 0.000 0.414 243 A N 0.397 123.220 122.820 0.005 0.000 1.858 243 A HA -0.280 4.000 4.320 -0.067 0.000 0.216 243 A C 2.289 179.892 177.584 0.033 0.000 1.190 243 A CA 1.974 54.013 52.037 0.003 0.000 0.617 243 A CB -0.723 18.260 19.000 -0.028 0.000 0.827 243 A HN 0.464 nan 8.150 nan 0.000 0.443 244 E N -1.279 118.943 120.200 0.037 0.000 2.049 244 E HA -0.250 4.060 4.350 -0.067 0.000 0.198 244 E C 1.811 178.520 176.600 0.182 0.000 1.007 244 E CA 1.650 58.123 56.400 0.121 0.000 0.809 244 E CB -0.296 29.568 29.700 0.272 0.000 0.749 244 E HN 0.621 nan 8.360 nan 0.000 0.450 245 F N 1.238 121.215 119.950 0.045 0.000 2.171 245 F HA -0.133 4.352 4.527 -0.069 0.000 0.300 245 F C 2.356 178.213 175.800 0.094 0.000 1.090 245 F CA 1.493 59.539 58.000 0.077 0.000 1.293 245 F CB 0.053 38.934 39.000 -0.198 0.000 1.013 245 F HN -0.103 nan 8.300 nan 0.000 0.486 246 K N 0.257 120.810 120.400 0.255 0.000 2.097 246 K HA -0.155 4.125 4.320 -0.067 0.000 0.205 246 K C 2.201 178.835 176.600 0.056 0.000 1.050 246 K CA 1.238 57.619 56.287 0.158 0.000 0.938 246 K CB -0.022 32.533 32.500 0.093 0.000 0.718 246 K HN 0.268 nan 8.250 nan 0.000 0.442 247 R N 0.356 120.867 120.500 0.018 0.000 2.073 247 R HA -0.046 4.253 4.340 -0.067 0.000 0.229 247 R C 2.369 178.609 176.300 -0.099 0.000 1.120 247 R CA 1.116 57.201 56.100 -0.025 0.000 0.967 247 R CB -0.124 30.166 30.300 -0.016 0.000 0.862 247 R HN 0.098 nan 8.270 nan 0.000 0.436 248 K N -0.082 120.197 120.400 -0.201 0.000 2.097 248 K HA -0.121 4.159 4.320 -0.067 0.000 0.205 248 K C 1.117 177.375 176.600 -0.571 0.000 1.050 248 K CA 1.379 57.395 56.287 -0.451 0.000 0.938 248 K CB 0.032 32.112 32.500 -0.700 0.000 0.718 248 K HN 0.410 nan 8.250 nan 0.000 0.442 249 H N -0.804 118.153 119.070 -0.188 0.000 2.893 249 H HA 0.243 4.759 4.556 -0.068 0.000 0.270 249 H C -0.565 174.732 175.328 -0.052 0.000 1.095 249 H CA -0.295 55.640 56.048 -0.190 0.000 1.186 249 H CB 0.722 30.212 29.762 -0.452 0.000 1.562 249 H HN -0.055 nan 8.280 nan 0.000 0.536 250 K N 1.346 121.780 120.400 0.056 0.000 3.156 250 K HA -0.227 4.053 4.320 -0.067 0.000 0.266 250 K C -0.877 175.807 176.600 0.139 0.000 0.966 250 K CA 0.706 57.041 56.287 0.079 0.000 0.719 250 K CB -0.829 31.705 32.500 0.055 0.000 1.333 250 K HN 0.401 nan 8.250 nan 0.000 0.468 251 K N 0.625 121.149 120.400 0.207 0.000 2.501 251 K HA 0.181 4.460 4.320 -0.067 0.000 0.252 251 K C -1.406 175.326 176.600 0.219 0.000 0.934 251 K CA -0.922 55.537 56.287 0.287 0.000 0.797 251 K CB 1.771 34.576 32.500 0.507 0.000 1.270 251 K HN 0.018 nan 8.250 nan 0.000 0.431 252 D N 3.117 123.553 120.400 0.061 0.000 2.349 252 D HA 0.183 4.783 4.640 -0.067 0.000 0.232 252 D C 0.748 176.804 176.300 -0.407 0.000 1.071 252 D CA -0.649 53.293 54.000 -0.096 0.000 0.832 252 D CB 0.847 41.615 40.800 -0.053 0.000 1.086 252 D HN 0.566 nan 8.370 nan 0.000 0.504 253 I N 0.696 120.917 120.570 -0.582 0.000 3.684 253 I HA 0.075 4.204 4.170 -0.067 0.000 0.304 253 I C 1.321 177.153 176.117 -0.475 0.000 1.278 253 I CA -0.072 60.691 61.300 -0.895 0.000 1.272 253 I CB 0.159 37.594 38.000 -0.941 0.000 1.029 253 I HN 0.078 nan 8.210 nan 0.000 0.458 254 S N 1.513 117.039 115.700 -0.290 0.000 2.383 254 S HA -0.124 4.306 4.470 -0.067 0.000 0.229 254 S C 1.700 176.228 174.600 -0.120 0.000 1.030 254 S CA 1.575 59.676 58.200 -0.165 0.000 1.002 254 S CB -0.233 62.904 63.200 -0.106 0.000 0.829 254 S HN 0.576 nan 8.310 nan 0.000 0.467 255 E N 0.898 121.028 120.200 -0.117 0.000 2.474 255 E HA 0.132 4.442 4.350 -0.067 0.000 0.195 255 E C 0.214 176.793 176.600 -0.035 0.000 1.039 255 E CA -0.072 56.295 56.400 -0.055 0.000 0.881 255 E CB -0.171 29.513 29.700 -0.025 0.000 0.970 255 E HN 0.311 nan 8.360 nan 0.000 0.486 256 N N 1.880 120.532 118.700 -0.079 0.000 2.469 256 N HA 0.042 4.741 4.740 -0.067 0.000 0.239 256 N C 0.647 176.140 175.510 -0.029 0.000 1.053 256 N CA 0.034 53.076 53.050 -0.013 0.000 0.937 256 N CB 0.648 39.163 38.487 0.046 0.000 1.163 256 N HN -0.047 nan 8.380 nan 0.000 0.509 257 K N 2.410 122.814 120.400 0.006 0.000 2.097 257 K HA -0.152 4.128 4.320 -0.067 0.000 0.206 257 K C 1.829 178.438 176.600 0.016 0.000 1.049 257 K CA 0.984 57.279 56.287 0.013 0.000 0.933 257 K CB 0.207 32.730 32.500 0.039 0.000 0.717 257 K HN 0.446 nan 8.250 nan 0.000 0.442 258 R N 1.082 121.598 120.500 0.026 0.000 2.073 258 R HA -0.144 4.155 4.340 -0.067 0.000 0.234 258 R C 2.249 178.550 176.300 0.001 0.000 1.134 258 R CA 1.538 57.653 56.100 0.025 0.000 0.952 258 R CB -0.274 30.048 30.300 0.036 0.000 0.850 258 R HN 0.198 nan 8.270 nan 0.000 0.433 259 A N 0.162 122.973 122.820 -0.015 0.000 1.902 259 A HA -0.105 4.175 4.320 -0.067 0.000 0.217 259 A C 2.281 179.799 177.584 -0.109 0.000 1.181 259 A CA 1.668 53.660 52.037 -0.074 0.000 0.623 259 A CB -0.602 18.324 19.000 -0.123 0.000 0.818 259 A HN 0.239 nan 8.150 nan 0.000 0.443 260 V N 0.053 119.907 119.914 -0.100 0.000 2.343 260 V HA -0.281 3.799 4.120 -0.067 0.000 0.247 260 V C 2.653 178.730 176.094 -0.028 0.000 1.051 260 V CA 2.294 64.547 62.300 -0.078 0.000 1.036 260 V CB -0.830 30.957 31.823 -0.061 0.000 0.654 260 V HN 0.527 nan 8.190 nan 0.000 0.451 261 R N -0.337 120.157 120.500 -0.010 0.000 2.075 261 R HA -0.067 4.233 4.340 -0.067 0.000 0.232 261 R C 2.546 178.849 176.300 0.004 0.000 1.126 261 R CA 1.209 57.313 56.100 0.008 0.000 0.963 261 R CB -0.322 29.992 30.300 0.022 0.000 0.858 261 R HN 0.468 nan 8.270 nan 0.000 0.435 262 R N 0.414 120.912 120.500 -0.004 0.000 2.096 262 R HA -0.118 4.182 4.340 -0.067 0.000 0.235 262 R C 2.251 178.558 176.300 0.011 0.000 1.127 262 R CA 0.985 57.085 56.100 0.001 0.000 0.968 262 R CB -0.383 29.914 30.300 -0.004 0.000 0.861 262 R HN 0.105 nan 8.270 nan 0.000 0.440 263 L N 1.222 122.442 121.223 -0.006 0.000 2.056 263 L HA -0.129 4.170 4.340 -0.067 0.000 0.207 263 L C 2.397 179.315 176.870 0.079 0.000 1.078 263 L CA 1.682 56.537 54.840 0.025 0.000 0.749 263 L CB -0.453 41.586 42.059 -0.033 0.000 0.901 263 L HN -0.003 nan 8.230 nan 0.000 0.433 264 R N -1.209 119.328 120.500 0.062 0.000 2.091 264 R HA -0.168 4.132 4.340 -0.067 0.000 0.238 264 R C 2.024 178.369 176.300 0.075 0.000 1.136 264 R CA 2.054 58.203 56.100 0.081 0.000 0.959 264 R CB -0.472 29.861 30.300 0.054 0.000 0.856 264 R HN 0.417 nan 8.270 nan 0.000 0.437 265 T N 0.676 115.256 114.554 0.043 0.000 2.665 265 T HA -0.188 4.122 4.350 -0.067 0.000 0.268 265 T C 1.823 176.553 174.700 0.049 0.000 1.035 265 T CA 1.620 63.738 62.100 0.030 0.000 1.151 265 T CB -0.382 68.490 68.868 0.007 0.000 0.862 265 T HN 0.497 nan 8.240 nan 0.000 0.438 266 A N 0.416 123.272 122.820 0.060 0.000 1.933 266 A HA -0.119 4.161 4.320 -0.067 0.000 0.218 266 A C 2.717 180.356 177.584 0.092 0.000 1.175 266 A CA 1.534 53.609 52.037 0.065 0.000 0.628 266 A CB -1.269 17.770 19.000 0.065 0.000 0.814 266 A HN 0.649 nan 8.150 nan 0.000 0.444 267 C N -1.007 118.380 119.300 0.145 0.000 2.446 267 C HA -0.069 4.351 4.460 -0.067 0.000 0.277 267 C C 2.628 177.704 174.990 0.144 0.000 1.275 267 C CA 1.093 60.239 59.018 0.213 0.000 1.727 267 C CB -1.102 26.816 27.740 0.295 0.000 2.010 267 C HN 0.735 nan 8.230 nan 0.000 0.486 268 E N 0.758 121.028 120.200 0.117 0.000 2.085 268 E HA -0.253 4.056 4.350 -0.067 0.000 0.194 268 E C 2.424 179.055 176.600 0.053 0.000 0.994 268 E CA 1.074 57.532 56.400 0.096 0.000 0.801 268 E CB -0.204 29.551 29.700 0.092 0.000 0.743 268 E HN 0.559 nan 8.360 nan 0.000 0.453 269 R N 0.084 120.610 120.500 0.044 0.000 2.073 269 R HA -0.144 4.155 4.340 -0.067 0.000 0.234 269 R C 2.265 178.565 176.300 -0.000 0.000 1.134 269 R CA 1.421 57.533 56.100 0.020 0.000 0.952 269 R CB -0.296 30.017 30.300 0.022 0.000 0.850 269 R HN 0.159 nan 8.270 nan 0.000 0.433 270 A N 1.426 124.253 122.820 0.011 0.000 1.908 270 A HA -0.229 4.051 4.320 -0.067 0.000 0.218 270 A C 2.103 179.626 177.584 -0.103 0.000 1.181 270 A CA 1.760 53.791 52.037 -0.010 0.000 0.627 270 A CB -0.609 18.424 19.000 0.055 0.000 0.818 270 A HN 0.443 nan 8.150 nan 0.000 0.445 271 K N -0.319 119.990 120.400 -0.151 0.000 2.044 271 K HA -0.226 4.054 4.320 -0.067 0.000 0.210 271 K C 2.271 178.727 176.600 -0.240 0.000 1.049 271 K CA 1.757 57.818 56.287 -0.376 0.000 0.927 271 K CB -0.226 32.150 32.500 -0.207 0.000 0.713 271 K HN 0.480 nan 8.250 nan 0.000 0.443 272 R N -0.242 120.199 120.500 -0.098 0.000 2.083 272 R HA -0.093 4.207 4.340 -0.067 0.000 0.237 272 R C 2.424 178.686 176.300 -0.064 0.000 1.137 272 R CA 2.004 58.069 56.100 -0.058 0.000 0.951 272 R CB -0.575 29.706 30.300 -0.031 0.000 0.851 272 R HN 0.268 nan 8.270 nan 0.000 0.434 273 T N 1.702 116.218 114.554 -0.064 0.000 2.759 273 T HA -0.092 4.218 4.350 -0.067 0.000 0.269 273 T C 1.712 176.376 174.700 -0.059 0.000 1.042 273 T CA 1.036 63.107 62.100 -0.049 0.000 1.140 273 T CB -0.121 68.726 68.868 -0.035 0.000 0.864 273 T HN 0.160 nan 8.240 nan 0.000 0.455 274 L N 0.955 122.113 121.223 -0.108 0.000 2.549 274 L HA -0.001 4.299 4.340 -0.067 0.000 0.229 274 L C 2.449 179.286 176.870 -0.056 0.000 1.158 274 L CA 0.456 55.234 54.840 -0.103 0.000 0.842 274 L CB -0.389 41.540 42.059 -0.217 0.000 0.952 274 L HN 0.212 nan 8.230 nan 0.000 0.452 275 S N -0.866 114.803 115.700 -0.052 0.000 2.461 275 S HA -0.064 4.365 4.470 -0.067 0.000 0.228 275 S C 1.919 176.514 174.600 -0.009 0.000 1.005 275 S CA 1.190 59.380 58.200 -0.017 0.000 0.942 275 S CB 0.138 63.330 63.200 -0.014 0.000 0.776 275 S HN 0.629 nan 8.310 nan 0.000 0.514 276 S N -1.055 114.637 115.700 -0.013 0.000 2.589 276 S HA 0.355 4.785 4.470 -0.067 0.000 0.235 276 S C 0.512 175.109 174.600 -0.004 0.000 1.051 276 S CA -0.490 57.705 58.200 -0.008 0.000 0.978 276 S CB 0.506 63.700 63.200 -0.009 0.000 0.929 276 S HN 0.118 nan 8.310 nan 0.000 0.523 277 S N 1.610 117.307 115.700 -0.006 0.000 2.638 277 S HA 0.545 4.975 4.470 -0.067 0.000 0.302 277 S C 0.779 175.383 174.600 0.007 0.000 1.096 277 S CA -0.147 58.052 58.200 -0.001 0.000 0.953 277 S CB 1.777 64.974 63.200 -0.004 0.000 1.107 277 S HN 0.506 nan 8.310 nan 0.000 0.503 278 T N -1.163 113.400 114.554 0.014 0.000 3.107 278 T HA 0.157 4.466 4.350 -0.067 0.000 0.249 278 T C 0.224 174.944 174.700 0.033 0.000 1.096 278 T CA -0.024 62.092 62.100 0.027 0.000 1.012 278 T CB -0.194 68.690 68.868 0.026 0.000 0.977 278 T HN 0.612 nan 8.240 nan 0.000 0.527 279 Q N 0.289 120.104 119.800 0.025 0.000 2.534 279 Q HA 0.732 5.032 4.340 -0.067 0.000 0.290 279 Q C -2.162 173.851 176.000 0.021 0.000 0.991 279 Q CA -1.247 54.576 55.803 0.034 0.000 0.783 279 Q CB 1.622 30.383 28.738 0.038 0.000 1.470 279 Q HN 0.241 nan 8.270 nan 0.000 0.406 280 A N 0.810 123.650 122.820 0.034 0.000 2.520 280 A HA 0.736 5.016 4.320 -0.067 0.000 0.298 280 A C -1.097 176.504 177.584 0.029 0.000 1.051 280 A CA -0.531 51.519 52.037 0.021 0.000 0.690 280 A CB 1.971 20.976 19.000 0.008 0.000 1.281 280 A HN 0.613 nan 8.150 nan 0.000 0.402 281 S N 0.742 116.443 115.700 0.002 0.000 2.565 281 S HA 0.724 5.154 4.470 -0.067 0.000 0.290 281 S C -0.399 174.178 174.600 -0.037 0.000 1.150 281 S CA -0.268 57.920 58.200 -0.020 0.000 1.058 281 S CB 0.885 64.067 63.200 -0.029 0.000 1.032 281 S HN 0.524 nan 8.310 nan 0.000 0.510 282 I N 2.129 122.644 120.570 -0.091 0.000 2.509 282 I HA 0.396 4.526 4.170 -0.067 0.000 0.293 282 I C -0.493 175.588 176.117 -0.060 0.000 1.020 282 I CA -0.333 60.905 61.300 -0.102 0.000 1.088 282 I CB 1.936 39.808 38.000 -0.214 0.000 1.267 282 I HN 0.565 nan 8.210 nan 0.000 0.430 283 E N 6.845 127.072 120.200 0.046 0.000 2.265 283 E HA 0.563 4.873 4.350 -0.067 0.000 0.262 283 E C -1.309 175.377 176.600 0.142 0.000 0.889 283 E CA -0.342 56.189 56.400 0.218 0.000 0.789 283 E CB 2.406 32.254 29.700 0.247 0.000 1.221 283 E HN 0.391 nan 8.360 nan 0.000 0.414 284 I N 2.585 123.194 120.570 0.066 0.000 2.447 284 I HA 0.237 4.367 4.170 -0.067 0.000 0.287 284 I C -0.701 175.410 176.117 -0.009 0.000 1.023 284 I CA -0.967 60.367 61.300 0.056 0.000 1.083 284 I CB 1.599 39.662 38.000 0.105 0.000 1.245 284 I HN 0.323 nan 8.210 nan 0.000 0.434 285 D N 5.080 125.504 120.400 0.040 0.000 2.371 285 D HA 0.015 4.614 4.640 -0.067 0.000 0.256 285 D C 0.646 176.954 176.300 0.012 0.000 1.193 285 D CA 0.499 54.519 54.000 0.032 0.000 0.881 285 D CB 1.261 42.098 40.800 0.062 0.000 1.143 285 D HN 0.609 nan 8.370 nan 0.000 0.473 286 S N 1.735 117.433 115.700 -0.003 0.000 3.572 286 S HA -0.216 4.213 4.470 -0.067 0.000 0.394 286 S C 0.947 175.556 174.600 0.015 0.000 0.923 286 S CA -0.126 58.078 58.200 0.006 0.000 1.291 286 S CB -0.956 62.245 63.200 0.003 0.000 0.914 286 S HN 0.477 nan 8.310 nan 0.000 0.545 287 L N 2.257 123.500 121.223 0.033 0.000 2.017 287 L HA 0.304 4.604 4.340 -0.067 0.000 0.208 287 L C 0.433 177.308 176.870 0.009 0.000 1.073 287 L CA 2.135 56.970 54.840 -0.009 0.000 0.745 287 L CB -0.086 41.933 42.059 -0.066 0.000 0.894 287 L HN 0.801 nan 8.230 nan 0.000 0.432 288 Y N -0.350 119.875 120.300 -0.124 0.000 2.442 288 Y HA 0.288 4.799 4.550 -0.065 0.000 0.330 288 Y C -0.120 175.788 175.900 0.012 0.000 1.100 288 Y CA -1.509 56.523 58.100 -0.113 0.000 1.034 288 Y CB 0.886 39.167 38.460 -0.298 0.000 1.285 288 Y HN 0.301 nan 8.280 nan 0.000 0.440 289 E N 4.148 124.000 120.200 -0.579 0.000 2.165 289 E HA -0.276 4.034 4.350 -0.067 0.000 0.203 289 E C 1.076 177.585 176.600 -0.153 0.000 1.335 289 E CA 1.230 57.381 56.400 -0.414 0.000 0.708 289 E CB -1.245 28.134 29.700 -0.534 0.000 1.105 289 E HN 1.235 nan 8.360 nan 0.000 0.346 290 G N -0.345 108.400 108.800 -0.092 0.000 2.179 290 G HA2 -0.330 3.590 3.960 -0.067 0.000 0.260 290 G HA3 -0.330 3.590 3.960 -0.067 0.000 0.260 290 G C 0.322 175.210 174.900 -0.021 0.000 0.977 290 G CA 0.219 45.293 45.100 -0.043 0.000 0.641 290 G HN 0.425 nan 8.290 nan 0.000 0.533 291 I N 2.150 122.721 120.570 0.001 0.000 2.312 291 I HA 0.242 4.371 4.170 -0.067 0.000 0.291 291 I C -0.328 175.786 176.117 -0.005 0.000 1.031 291 I CA -0.839 60.438 61.300 -0.038 0.000 1.293 291 I CB 0.812 38.709 38.000 -0.171 0.000 1.403 291 I HN -0.053 nan 8.210 nan 0.000 0.484 292 D N 6.144 126.494 120.400 -0.084 0.000 2.425 292 D HA 0.064 4.663 4.640 -0.067 0.000 0.247 292 D C -0.606 175.504 176.300 -0.317 0.000 1.147 292 D CA 0.391 54.244 54.000 -0.245 0.000 0.879 292 D CB 0.887 41.497 40.800 -0.317 0.000 1.179 292 D HN 0.179 nan 8.370 nan 0.000 0.456 293 F N 3.680 123.331 119.950 -0.498 0.000 2.411 293 F HA 0.330 4.815 4.527 -0.069 0.000 0.352 293 F C -1.416 174.078 175.800 -0.510 0.000 1.123 293 F CA -0.834 56.991 58.000 -0.292 0.000 1.044 293 F CB 0.451 39.474 39.000 0.039 0.000 1.135 293 F HN 0.114 nan 8.300 nan 0.000 0.461 294 Y N 3.548 123.554 120.300 -0.489 0.000 2.425 294 Y HA 0.667 5.176 4.550 -0.068 0.000 0.344 294 Y C 0.272 175.757 175.900 -0.691 0.000 0.969 294 Y CA -1.021 56.780 58.100 -0.498 0.000 1.052 294 Y CB 2.049 40.384 38.460 -0.209 0.000 1.215 294 Y HN 0.652 nan 8.280 nan 0.000 0.451 295 T N 0.524 114.804 114.554 -0.456 0.000 2.693 295 T HA 0.629 4.938 4.350 -0.067 0.000 0.304 295 T C -1.645 172.958 174.700 -0.162 0.000 1.471 295 T CA -0.563 61.328 62.100 -0.347 0.000 0.993 295 T CB 1.531 70.080 68.868 -0.532 0.000 1.554 295 T HN 0.546 nan 8.240 nan 0.000 0.496 296 S N 0.629 116.325 115.700 -0.007 0.000 2.570 296 S HA 0.888 5.318 4.470 -0.067 0.000 0.286 296 S C -1.550 173.190 174.600 0.233 0.000 1.099 296 S CA -0.701 57.544 58.200 0.074 0.000 0.913 296 S CB 1.128 64.363 63.200 0.057 0.000 1.085 296 S HN 0.710 nan 8.310 nan 0.000 0.480 297 I N 2.650 123.361 120.570 0.234 0.000 2.802 297 I HA 0.539 4.669 4.170 -0.067 0.000 0.298 297 I C -0.253 175.960 176.117 0.160 0.000 1.176 297 I CA -0.416 61.050 61.300 0.277 0.000 1.025 297 I CB 2.326 40.589 38.000 0.437 0.000 1.243 297 I HN 0.821 nan 8.210 nan 0.000 0.424 298 T N 2.550 117.183 114.554 0.132 0.000 2.927 298 T HA 0.364 4.674 4.350 -0.067 0.000 0.281 298 T C 1.012 175.782 174.700 0.117 0.000 0.998 298 T CA -0.507 61.652 62.100 0.097 0.000 1.019 298 T CB 1.736 70.650 68.868 0.075 0.000 1.061 298 T HN 0.806 nan 8.240 nan 0.000 0.518 299 R N 0.504 121.066 120.500 0.104 0.000 2.081 299 R HA -0.076 4.223 4.340 -0.067 0.000 0.235 299 R C 2.491 178.893 176.300 0.170 0.000 1.131 299 R CA 1.548 57.739 56.100 0.153 0.000 0.960 299 R CB -1.050 29.315 30.300 0.109 0.000 0.856 299 R HN 0.837 nan 8.270 nan 0.000 0.436 300 A N 1.061 123.939 122.820 0.096 0.000 1.892 300 A HA -0.243 4.036 4.320 -0.067 0.000 0.218 300 A C 2.196 179.795 177.584 0.025 0.000 1.188 300 A CA 1.833 53.903 52.037 0.054 0.000 0.631 300 A CB -0.566 18.453 19.000 0.033 0.000 0.822 300 A HN 0.329 nan 8.150 nan 0.000 0.447 301 R N -1.327 119.190 120.500 0.028 0.000 2.075 301 R HA -0.083 4.217 4.340 -0.067 0.000 0.232 301 R C 1.795 178.053 176.300 -0.070 0.000 1.126 301 R CA 1.673 57.745 56.100 -0.046 0.000 0.963 301 R CB -0.833 29.439 30.300 -0.047 0.000 0.858 301 R HN 0.515 nan 8.270 nan 0.000 0.435 302 F N 1.539 121.426 119.950 -0.105 0.000 2.069 302 F HA -0.181 4.323 4.527 -0.038 0.000 0.298 302 F C 1.657 177.373 175.800 -0.141 0.000 1.113 302 F CA 2.103 60.045 58.000 -0.096 0.000 1.214 302 F CB -0.349 38.654 39.000 0.005 0.000 0.978 302 F HN 0.129 nan 8.300 nan 0.000 0.474 303 E N -0.140 119.941 120.200 -0.199 0.000 2.110 303 E HA -0.231 4.078 4.350 -0.067 0.000 0.193 303 E C 2.090 178.450 176.600 -0.402 0.000 0.988 303 E CA 1.631 57.853 56.400 -0.297 0.000 0.804 303 E CB -0.240 29.463 29.700 0.006 0.000 0.745 303 E HN 0.593 nan 8.360 nan 0.000 0.458 304 E N 0.539 120.578 120.200 -0.267 0.000 2.072 304 E HA -0.128 4.181 4.350 -0.067 0.000 0.191 304 E C 2.038 178.452 176.600 -0.311 0.000 0.985 304 E CA 0.621 56.878 56.400 -0.238 0.000 0.801 304 E CB 0.002 29.608 29.700 -0.157 0.000 0.750 304 E HN 0.201 nan 8.360 nan 0.000 0.452 305 L N 0.543 121.548 121.223 -0.363 0.000 2.265 305 L HA -0.154 4.146 4.340 -0.067 0.000 0.215 305 L C 0.929 177.542 176.870 -0.428 0.000 1.117 305 L CA 1.023 55.651 54.840 -0.352 0.000 0.782 305 L CB -0.128 41.727 42.059 -0.340 0.000 0.914 305 L HN 0.112 nan 8.230 nan 0.000 0.441 306 N N -1.501 116.783 118.700 -0.692 0.000 2.197 306 N HA 0.192 4.891 4.740 -0.067 0.000 0.228 306 N C 1.500 176.426 175.510 -0.973 0.000 1.212 306 N CA 0.403 52.881 53.050 -0.953 0.000 0.883 306 N CB 0.573 38.029 38.487 -1.719 0.000 1.107 306 N HN 0.106 nan 8.380 nan 0.000 0.519 307 A N 1.597 124.060 122.820 -0.594 0.000 1.892 307 A HA -0.266 4.014 4.320 -0.067 0.000 0.218 307 A C 1.860 179.306 177.584 -0.230 0.000 1.188 307 A CA 2.127 53.942 52.037 -0.369 0.000 0.631 307 A CB -0.453 18.416 19.000 -0.219 0.000 0.822 307 A HN 0.459 nan 8.150 nan 0.000 0.447 308 D N 0.573 120.857 120.400 -0.194 0.000 2.097 308 D HA -0.178 4.422 4.640 -0.067 0.000 0.195 308 D C 1.858 178.118 176.300 -0.066 0.000 0.989 308 D CA 1.532 55.471 54.000 -0.101 0.000 0.827 308 D CB -0.976 39.775 40.800 -0.081 0.000 0.966 308 D HN 0.480 nan 8.370 nan 0.000 0.456 309 L N -0.916 120.245 121.223 -0.103 0.000 2.083 309 L HA -0.133 4.166 4.340 -0.067 0.000 0.209 309 L C 2.685 179.634 176.870 0.133 0.000 1.083 309 L CA 0.846 55.703 54.840 0.029 0.000 0.752 309 L CB -0.472 41.659 42.059 0.120 0.000 0.899 309 L HN -0.091 nan 8.230 nan 0.000 0.433 310 F N 0.973 120.828 119.950 -0.157 0.000 2.060 310 F HA -0.155 4.351 4.527 -0.035 0.000 0.295 310 F C 2.839 178.582 175.800 -0.096 0.000 1.120 310 F CA 1.411 59.302 58.000 -0.183 0.000 1.205 310 F CB -1.160 37.687 39.000 -0.255 0.000 0.986 310 F HN 0.141 nan 8.300 nan 0.000 0.470 311 R N 0.349 120.926 120.500 0.128 0.000 2.152 311 R HA -0.035 4.265 4.340 -0.067 0.000 0.232 311 R C 2.222 178.556 176.300 0.058 0.000 1.117 311 R CA 1.379 57.522 56.100 0.072 0.000 0.981 311 R CB -1.457 28.871 30.300 0.047 0.000 0.870 311 R HN 0.285 nan 8.270 nan 0.000 0.451 312 G N 1.261 110.092 108.800 0.052 0.000 2.509 312 G HA2 -0.261 3.658 3.960 -0.067 0.000 0.218 312 G HA3 -0.261 3.658 3.960 -0.067 0.000 0.218 312 G C 1.503 176.437 174.900 0.056 0.000 1.124 312 G CA 0.986 46.115 45.100 0.049 0.000 0.776 312 G HN 0.561 nan 8.290 nan 0.000 0.547 313 T N -0.565 113.995 114.554 0.011 0.000 3.007 313 T HA 0.065 4.374 4.350 -0.067 0.000 0.270 313 T C 2.267 177.092 174.700 0.209 0.000 1.107 313 T CA 0.577 62.639 62.100 -0.062 0.000 1.118 313 T CB -0.180 68.517 68.868 -0.285 0.000 0.889 313 T HN 0.229 nan 8.240 nan 0.000 0.506 314 L N 0.693 121.973 121.223 0.095 0.000 2.217 314 L HA 0.023 4.322 4.340 -0.067 0.000 0.211 314 L C 2.536 179.364 176.870 -0.069 0.000 1.107 314 L CA 0.908 55.711 54.840 -0.063 0.000 0.783 314 L CB -0.489 41.492 42.059 -0.129 0.000 0.919 314 L HN 0.205 nan 8.230 nan 0.000 0.442 315 D N 0.568 120.993 120.400 0.042 0.000 2.084 315 D HA -0.132 4.468 4.640 -0.067 0.000 0.194 315 D C -0.384 175.950 176.300 0.056 0.000 0.990 315 D CA 1.410 55.441 54.000 0.051 0.000 0.826 315 D CB -1.361 39.478 40.800 0.065 0.000 0.971 315 D HN 0.249 nan 8.370 nan 0.000 0.453 316 P HA -0.097 nan 4.420 nan 0.000 0.218 316 P C 1.812 179.120 177.300 0.013 0.000 1.148 316 P CA 0.617 63.745 63.100 0.047 0.000 0.822 316 P CB 0.096 31.817 31.700 0.035 0.000 0.784 317 V N 0.211 120.146 119.914 0.035 0.000 2.261 317 V HA -0.271 3.808 4.120 -0.067 0.000 0.246 317 V C 2.281 178.366 176.094 -0.015 0.000 1.047 317 V CA 1.897 64.194 62.300 -0.005 0.000 1.015 317 V CB -1.176 30.547 31.823 -0.166 0.000 0.642 317 V HN 0.195 nan 8.190 nan 0.000 0.446 318 E N -0.048 120.127 120.200 -0.042 0.000 2.058 318 E HA -0.306 4.003 4.350 -0.067 0.000 0.194 318 E C 2.279 178.918 176.600 0.065 0.000 0.997 318 E CA 1.674 58.120 56.400 0.076 0.000 0.801 318 E CB -0.178 29.582 29.700 0.101 0.000 0.746 318 E HN 0.531 nan 8.360 nan 0.000 0.450 319 K N 0.675 121.099 120.400 0.040 0.000 2.002 319 K HA -0.150 4.130 4.320 -0.067 0.000 0.209 319 K C 2.162 178.781 176.600 0.031 0.000 1.048 319 K CA 1.249 57.555 56.287 0.032 0.000 0.930 319 K CB -0.158 32.353 32.500 0.017 0.000 0.714 319 K HN 0.087 nan 8.250 nan 0.000 0.438 320 A N 1.181 124.017 122.820 0.026 0.000 1.917 320 A HA -0.182 4.098 4.320 -0.067 0.000 0.219 320 A C 2.141 179.762 177.584 0.062 0.000 1.182 320 A CA 1.576 53.633 52.037 0.033 0.000 0.633 320 A CB -0.757 18.258 19.000 0.025 0.000 0.819 320 A HN 0.353 nan 8.150 nan 0.000 0.448 321 L N -0.476 120.798 121.223 0.085 0.000 2.046 321 L HA -0.243 4.056 4.340 -0.067 0.000 0.208 321 L C 2.909 179.823 176.870 0.073 0.000 1.077 321 L CA 1.969 56.870 54.840 0.101 0.000 0.747 321 L CB -0.440 41.699 42.059 0.133 0.000 0.896 321 L HN 0.626 nan 8.230 nan 0.000 0.432 322 R N -0.789 119.747 120.500 0.061 0.000 2.119 322 R HA -0.096 4.203 4.340 -0.067 0.000 0.222 322 R C 1.474 177.797 176.300 0.039 0.000 1.088 322 R CA 1.373 57.501 56.100 0.046 0.000 0.984 322 R CB -0.514 29.810 30.300 0.041 0.000 0.884 322 R HN 0.192 nan 8.270 nan 0.000 0.447 323 D N 1.668 122.091 120.400 0.038 0.000 2.178 323 D HA -0.058 4.542 4.640 -0.067 0.000 0.202 323 D C 1.722 178.045 176.300 0.039 0.000 0.974 323 D CA 1.671 55.691 54.000 0.034 0.000 0.841 323 D CB -0.067 40.750 40.800 0.028 0.000 0.953 323 D HN 0.464 nan 8.370 nan 0.000 0.478 324 A N 0.244 123.092 122.820 0.047 0.000 2.208 324 A HA -0.015 4.265 4.320 -0.067 0.000 0.209 324 A C 0.667 178.280 177.584 0.049 0.000 1.161 324 A CA 0.253 52.321 52.037 0.052 0.000 0.782 324 A CB -0.255 18.784 19.000 0.065 0.000 0.816 324 A HN 0.191 nan 8.150 nan 0.000 0.477 325 K N -1.468 118.958 120.400 0.044 0.000 3.117 325 K HA -0.159 4.120 4.320 -0.067 0.000 0.269 325 K C -0.929 175.695 176.600 0.040 0.000 1.098 325 K CA 0.703 57.013 56.287 0.038 0.000 0.785 325 K CB -2.211 30.308 32.500 0.032 0.000 1.242 325 K HN 0.501 nan 8.250 nan 0.000 0.491 326 L N 0.124 121.377 121.223 0.050 0.000 2.354 326 L HA 0.398 4.697 4.340 -0.067 0.000 0.269 326 L C 0.433 177.333 176.870 0.049 0.000 1.005 326 L CA -1.005 53.866 54.840 0.051 0.000 0.819 326 L CB 1.574 43.673 42.059 0.067 0.000 1.311 326 L HN 0.055 nan 8.230 nan 0.000 0.423 327 D N 1.454 121.873 120.400 0.031 0.000 2.304 327 D HA 0.050 4.650 4.640 -0.067 0.000 0.247 327 D C 0.778 177.099 176.300 0.035 0.000 1.089 327 D CA -0.311 53.698 54.000 0.015 0.000 0.910 327 D CB 1.690 42.485 40.800 -0.009 0.000 1.199 327 D HN 0.632 nan 8.370 nan 0.000 0.426 328 K N 0.375 120.777 120.400 0.004 0.000 2.160 328 K HA -0.191 4.088 4.320 -0.067 0.000 0.206 328 K C 1.487 178.161 176.600 0.124 0.000 1.047 328 K CA 1.765 58.071 56.287 0.031 0.000 0.930 328 K CB -0.244 32.065 32.500 -0.319 0.000 0.720 328 K HN 0.254 nan 8.250 nan 0.000 0.450 329 S N 0.198 115.912 115.700 0.023 0.000 2.555 329 S HA -0.063 4.367 4.470 -0.067 0.000 0.230 329 S C 1.521 176.104 174.600 -0.027 0.000 0.978 329 S CA 0.404 58.613 58.200 0.015 0.000 0.934 329 S CB -0.007 63.180 63.200 -0.022 0.000 0.766 329 S HN 0.474 nan 8.310 nan 0.000 0.533 330 Q N 0.116 119.901 119.800 -0.025 0.000 2.319 330 Q HA 0.311 4.610 4.340 -0.067 0.000 0.202 330 Q C -0.506 175.373 176.000 -0.201 0.000 0.896 330 Q CA -0.121 55.613 55.803 -0.115 0.000 0.942 330 Q CB 0.290 29.006 28.738 -0.037 0.000 1.083 330 Q HN 0.470 nan 8.270 nan 0.000 0.510 331 I N 1.177 121.706 120.570 -0.069 0.000 2.379 331 I HA 0.020 4.150 4.170 -0.067 0.000 0.290 331 I C 0.776 176.795 176.117 -0.163 0.000 1.063 331 I CA 0.328 61.600 61.300 -0.046 0.000 1.351 331 I CB 0.624 38.686 38.000 0.103 0.000 1.410 331 I HN 0.191 nan 8.210 nan 0.000 0.505 332 H N 3.440 122.509 119.070 -0.001 0.000 2.395 332 H HA 0.106 4.622 4.556 -0.067 0.000 0.299 332 H C -0.135 175.155 175.328 -0.063 0.000 1.070 332 H CA 1.018 57.052 56.048 -0.024 0.000 1.356 332 H CB 0.387 30.138 29.762 -0.019 0.000 1.401 332 H HN 0.512 nan 8.280 nan 0.000 0.524 333 D N -0.097 120.313 120.400 0.018 0.000 2.879 333 D HA 0.317 4.917 4.640 -0.067 0.000 0.236 333 D C -0.772 175.431 176.300 -0.162 0.000 1.171 333 D CA -0.411 53.540 54.000 -0.081 0.000 0.868 333 D CB 2.965 43.727 40.800 -0.064 0.000 1.598 333 D HN -0.005 nan 8.370 nan 0.000 0.497 334 I N 1.327 121.748 120.570 -0.249 0.000 2.406 334 I HA 0.298 4.428 4.170 -0.067 0.000 0.290 334 I C -0.390 175.578 176.117 -0.249 0.000 0.999 334 I CA -0.836 60.290 61.300 -0.291 0.000 1.124 334 I CB 2.080 39.797 38.000 -0.471 0.000 1.289 334 I HN -0.042 nan 8.210 nan 0.000 0.441 335 V N 6.991 126.799 119.914 -0.177 0.000 2.409 335 V HA 0.400 4.480 4.120 -0.067 0.000 0.291 335 V C -0.005 176.063 176.094 -0.042 0.000 1.020 335 V CA -0.661 61.516 62.300 -0.206 0.000 0.848 335 V CB 1.660 33.358 31.823 -0.209 0.000 0.990 335 V HN 0.475 nan 8.190 nan 0.000 0.430 336 L N 5.567 126.769 121.223 -0.034 0.000 2.290 336 L HA 0.610 4.910 4.340 -0.067 0.000 0.284 336 L C -0.451 176.490 176.870 0.118 0.000 1.078 336 L CA -0.245 54.647 54.840 0.086 0.000 0.815 336 L CB 1.282 43.369 42.059 0.046 0.000 1.162 336 L HN 0.385 nan 8.230 nan 0.000 0.435 337 V N 1.621 121.631 119.914 0.159 0.000 2.962 337 V HA 0.905 4.984 4.120 -0.067 0.000 0.313 337 V C 0.170 176.343 176.094 0.131 0.000 1.099 337 V CA -0.514 61.861 62.300 0.125 0.000 0.971 337 V CB 1.841 33.722 31.823 0.096 0.000 1.028 337 V HN 0.979 nan 8.190 nan 0.000 0.430 338 G N 2.134 110.992 108.800 0.096 0.000 2.788 338 G HA2 0.213 4.133 3.960 -0.067 0.000 0.686 338 G HA3 0.213 4.133 3.960 -0.067 0.000 0.686 338 G C 0.680 175.630 174.900 0.083 0.000 1.147 338 G CA -0.063 45.092 45.100 0.092 0.000 0.755 338 G HN 1.473 nan 8.290 nan 0.000 0.634 339 G N 0.282 109.111 108.800 0.048 0.000 2.475 339 G HA2 -0.034 3.885 3.960 -0.067 0.000 0.220 339 G HA3 -0.034 3.885 3.960 -0.067 0.000 0.220 339 G C 2.026 176.969 174.900 0.072 0.000 1.125 339 G CA 2.050 47.161 45.100 0.018 0.000 0.755 339 G HN 1.392 nan 8.290 nan 0.000 0.565 340 S N 0.241 116.020 115.700 0.131 0.000 2.481 340 S HA -0.083 4.347 4.470 -0.067 0.000 0.231 340 S C 2.518 177.211 174.600 0.155 0.000 0.996 340 S CA 1.511 59.836 58.200 0.208 0.000 0.942 340 S CB -0.257 63.141 63.200 0.331 0.000 0.768 340 S HN 0.721 nan 8.310 nan 0.000 0.520 341 T N 0.246 114.887 114.554 0.145 0.000 3.113 341 T HA 0.077 4.387 4.350 -0.067 0.000 0.263 341 T C 1.402 176.128 174.700 0.043 0.000 1.143 341 T CA 0.285 62.457 62.100 0.121 0.000 1.090 341 T CB -0.268 68.712 68.868 0.187 0.000 0.922 341 T HN 0.300 nan 8.240 nan 0.000 0.521 342 R N 0.456 120.981 120.500 0.041 0.000 2.285 342 R HA 0.236 4.535 4.340 -0.067 0.000 0.213 342 R C 0.376 176.676 176.300 -0.001 0.000 1.068 342 R CA 0.274 56.383 56.100 0.015 0.000 1.004 342 R CB -0.532 29.777 30.300 0.015 0.000 0.873 342 R HN 0.466 nan 8.270 nan 0.000 0.467 343 I N 2.588 123.151 120.570 -0.012 0.000 2.581 343 I HA -0.013 4.117 4.170 -0.067 0.000 0.285 343 I C -1.469 174.592 176.117 -0.093 0.000 1.129 343 I CA -1.579 59.692 61.300 -0.049 0.000 1.397 343 I CB 0.970 38.880 38.000 -0.150 0.000 1.399 343 I HN -0.177 nan 8.210 nan 0.000 0.537 344 P HA -0.216 nan 4.420 nan 0.000 0.216 344 P C 1.510 178.763 177.300 -0.079 0.000 1.153 344 P CA 1.150 64.223 63.100 -0.045 0.000 0.858 344 P CB 0.207 31.904 31.700 -0.006 0.000 0.789 345 K N -0.204 120.139 120.400 -0.096 0.000 2.057 345 K HA -0.104 4.176 4.320 -0.067 0.000 0.207 345 K C 1.960 178.433 176.600 -0.213 0.000 1.049 345 K CA 1.302 57.523 56.287 -0.110 0.000 0.931 345 K CB -1.132 31.353 32.500 -0.024 0.000 0.714 345 K HN -0.059 nan 8.250 nan 0.000 0.440 346 I N 1.392 121.733 120.570 -0.382 0.000 2.163 346 I HA -0.306 3.824 4.170 -0.067 0.000 0.243 346 I C 2.196 178.165 176.117 -0.247 0.000 1.085 346 I CA 1.658 62.749 61.300 -0.348 0.000 1.347 346 I CB -1.170 36.624 38.000 -0.343 0.000 1.044 346 I HN 0.399 nan 8.210 nan 0.000 0.408 347 Q N 0.281 119.966 119.800 -0.191 0.000 2.084 347 Q HA -0.252 4.047 4.340 -0.067 0.000 0.202 347 Q C 2.202 178.128 176.000 -0.123 0.000 0.978 347 Q CA 1.614 57.319 55.803 -0.165 0.000 0.844 347 Q CB -0.192 28.482 28.738 -0.107 0.000 0.898 347 Q HN 0.326 nan 8.270 nan 0.000 0.426 348 K N 1.467 121.813 120.400 -0.090 0.000 2.002 348 K HA -0.132 4.148 4.320 -0.067 0.000 0.209 348 K C 1.848 178.429 176.600 -0.033 0.000 1.048 348 K CA 1.147 57.405 56.287 -0.047 0.000 0.930 348 K CB -0.440 32.041 32.500 -0.033 0.000 0.714 348 K HN 0.116 nan 8.250 nan 0.000 0.438 349 L N 0.243 121.435 121.223 -0.052 0.000 2.013 349 L HA -0.202 4.098 4.340 -0.067 0.000 0.212 349 L C 2.413 179.287 176.870 0.008 0.000 1.073 349 L CA 1.144 55.973 54.840 -0.018 0.000 0.753 349 L CB -0.495 41.544 42.059 -0.034 0.000 0.890 349 L HN 0.279 nan 8.230 nan 0.000 0.432 350 L N -0.726 120.444 121.223 -0.089 0.000 2.072 350 L HA -0.205 4.095 4.340 -0.067 0.000 0.205 350 L C 2.503 179.476 176.870 0.170 0.000 1.079 350 L CA 1.622 56.427 54.840 -0.059 0.000 0.752 350 L CB -0.549 41.242 42.059 -0.445 0.000 0.906 350 L HN 0.245 nan 8.230 nan 0.000 0.436 351 Q N -0.866 118.970 119.800 0.061 0.000 2.119 351 Q HA -0.215 4.084 4.340 -0.067 0.000 0.201 351 Q C 1.651 177.732 176.000 0.136 0.000 0.972 351 Q CA 1.789 57.651 55.803 0.098 0.000 0.847 351 Q CB 0.034 28.780 28.738 0.013 0.000 0.903 351 Q HN 0.530 nan 8.270 nan 0.000 0.433 352 D N -0.066 120.392 120.400 0.096 0.000 2.097 352 D HA -0.172 4.428 4.640 -0.067 0.000 0.195 352 D C 1.476 177.826 176.300 0.082 0.000 0.989 352 D CA 0.874 54.918 54.000 0.072 0.000 0.827 352 D CB -0.429 40.402 40.800 0.052 0.000 0.966 352 D HN 0.245 nan 8.370 nan 0.000 0.456 353 F N 0.296 120.236 119.950 -0.017 0.000 2.120 353 F HA -0.204 4.282 4.527 -0.068 0.000 0.300 353 F C 1.597 177.273 175.800 -0.207 0.000 1.095 353 F CA 1.292 59.223 58.000 -0.114 0.000 1.249 353 F CB -0.262 38.657 39.000 -0.134 0.000 0.995 353 F HN -0.134 nan 8.300 nan 0.000 0.480 354 F N 1.178 121.192 119.950 0.106 0.000 2.693 354 F HA 0.165 4.652 4.527 -0.068 0.000 0.303 354 F C 0.617 176.387 175.800 -0.050 0.000 1.143 354 F CA 0.359 58.366 58.000 0.013 0.000 1.389 354 F CB -1.243 37.805 39.000 0.079 0.000 1.060 354 F HN 0.038 nan 8.300 nan 0.000 0.535 355 N N 0.119 118.837 118.700 0.031 0.000 2.758 355 N HA -0.200 4.499 4.740 -0.067 0.000 0.248 355 N C 1.037 176.565 175.510 0.031 0.000 1.076 355 N CA 0.236 53.285 53.050 -0.001 0.000 0.696 355 N CB -1.270 37.193 38.487 -0.039 0.000 0.979 355 N HN 0.559 nan 8.380 nan 0.000 0.550 356 G N -0.415 108.416 108.800 0.051 0.000 2.176 356 G HA2 -0.401 3.519 3.960 -0.067 0.000 0.253 356 G HA3 -0.401 3.519 3.960 -0.067 0.000 0.253 356 G C 0.103 175.021 174.900 0.030 0.000 0.979 356 G CA 0.534 45.654 45.100 0.032 0.000 0.641 356 G HN 0.613 nan 8.290 nan 0.000 0.530 357 K N 0.893 121.325 120.400 0.054 0.000 2.489 357 K HA 0.275 4.555 4.320 -0.067 0.000 0.278 357 K C 0.441 177.028 176.600 -0.022 0.000 1.000 357 K CA -0.061 56.239 56.287 0.021 0.000 1.012 357 K CB 0.279 32.803 32.500 0.038 0.000 0.903 357 K HN 0.196 nan 8.250 nan 0.000 0.485 358 E N 2.791 122.968 120.200 -0.040 0.000 2.384 358 E HA 0.070 4.379 4.350 -0.067 0.000 0.266 358 E C -0.968 175.572 176.600 -0.101 0.000 1.012 358 E CA -0.240 56.127 56.400 -0.055 0.000 0.901 358 E CB 0.455 30.130 29.700 -0.042 0.000 0.967 358 E HN 0.300 nan 8.360 nan 0.000 0.435 359 L N 4.386 125.546 121.223 -0.105 0.000 2.307 359 L HA 0.273 4.573 4.340 -0.067 0.000 0.282 359 L C -0.002 176.783 176.870 -0.143 0.000 1.051 359 L CA -0.177 54.575 54.840 -0.147 0.000 0.804 359 L CB 1.191 43.170 42.059 -0.134 0.000 1.197 359 L HN 0.500 nan 8.230 nan 0.000 0.431 360 N N 4.177 122.743 118.700 -0.223 0.000 2.399 360 N HA 0.102 4.802 4.740 -0.067 0.000 0.259 360 N C 0.322 175.714 175.510 -0.197 0.000 1.160 360 N CA 0.081 52.944 53.050 -0.312 0.000 0.946 360 N CB 0.737 38.784 38.487 -0.732 0.000 1.156 360 N HN 0.598 nan 8.380 nan 0.000 0.489 361 K N -1.015 119.386 120.400 0.001 0.000 2.586 361 K HA 0.071 4.351 4.320 -0.067 0.000 0.198 361 K C 0.986 177.661 176.600 0.126 0.000 1.170 361 K CA -0.270 56.064 56.287 0.079 0.000 1.069 361 K CB -0.019 32.489 32.500 0.013 0.000 0.944 361 K HN 0.213 nan 8.250 nan 0.000 0.572 362 S N 0.924 116.731 115.700 0.177 0.000 2.423 362 S HA 0.022 4.451 4.470 -0.067 0.000 0.231 362 S C 0.972 175.573 174.600 0.001 0.000 1.014 362 S CA 0.111 58.362 58.200 0.084 0.000 0.965 362 S CB -0.621 62.627 63.200 0.080 0.000 0.785 362 S HN 0.331 nan 8.310 nan 0.000 0.495 363 I N 3.031 123.574 120.570 -0.045 0.000 2.371 363 I HA 0.177 4.306 4.170 -0.067 0.000 0.290 363 I C -0.354 175.740 176.117 -0.038 0.000 1.028 363 I CA -0.745 60.436 61.300 -0.198 0.000 1.345 363 I CB 0.373 38.007 38.000 -0.610 0.000 1.407 363 I HN 0.046 nan 8.210 nan 0.000 0.501 364 N N 8.677 127.362 118.700 -0.026 0.000 2.301 364 N HA -0.059 4.641 4.740 -0.067 0.000 0.267 364 N C -1.669 173.854 175.510 0.022 0.000 1.304 364 N CA -0.768 52.285 53.050 0.005 0.000 0.851 364 N CB 0.378 38.867 38.487 0.003 0.000 1.070 364 N HN 0.356 nan 8.380 nan 0.000 0.483 365 P HA -0.134 nan 4.420 nan 0.000 0.218 365 P C 0.592 177.922 177.300 0.050 0.000 1.148 365 P CA 1.123 64.262 63.100 0.065 0.000 0.822 365 P CB 0.196 31.940 31.700 0.073 0.000 0.784 366 D N -0.781 119.632 120.400 0.022 0.000 2.363 366 D HA -0.111 4.488 4.640 -0.067 0.000 0.226 366 D C 1.104 177.412 176.300 0.013 0.000 1.020 366 D CA 0.760 54.763 54.000 0.004 0.000 0.892 366 D CB -0.643 40.125 40.800 -0.053 0.000 0.900 366 D HN 0.294 nan 8.370 nan 0.000 0.531 367 E N -0.221 119.995 120.200 0.027 0.000 2.490 367 E HA 0.299 4.609 4.350 -0.067 0.000 0.209 367 E C 1.871 178.518 176.600 0.079 0.000 0.971 367 E CA 0.261 56.691 56.400 0.048 0.000 0.988 367 E CB 0.453 30.184 29.700 0.053 0.000 1.029 367 E HN 0.237 nan 8.360 nan 0.000 0.496 368 A N 1.365 124.216 122.820 0.052 0.000 1.917 368 A HA -0.177 4.103 4.320 -0.067 0.000 0.219 368 A C 2.424 180.056 177.584 0.080 0.000 1.182 368 A CA 1.381 53.442 52.037 0.039 0.000 0.633 368 A CB -0.731 18.315 19.000 0.076 0.000 0.819 368 A HN 0.112 nan 8.150 nan 0.000 0.448 369 V N -0.248 119.702 119.914 0.062 0.000 2.295 369 V HA -0.248 3.831 4.120 -0.067 0.000 0.246 369 V C 3.073 179.196 176.094 0.048 0.000 1.049 369 V CA 2.000 64.323 62.300 0.038 0.000 1.024 369 V CB -1.317 30.511 31.823 0.008 0.000 0.648 369 V HN 0.634 nan 8.190 nan 0.000 0.447 370 A N -1.064 121.790 122.820 0.056 0.000 1.940 370 A HA -0.287 3.993 4.320 -0.067 0.000 0.219 370 A C 2.157 179.784 177.584 0.071 0.000 1.176 370 A CA 2.188 54.252 52.037 0.045 0.000 0.631 370 A CB -0.795 18.224 19.000 0.032 0.000 0.814 370 A HN 0.621 nan 8.150 nan 0.000 0.446 371 Y N 0.692 120.976 120.300 -0.027 0.000 2.097 371 Y HA -0.113 4.397 4.550 -0.067 0.000 0.282 371 Y C 2.581 178.464 175.900 -0.028 0.000 1.152 371 Y CA 1.630 59.712 58.100 -0.031 0.000 1.136 371 Y CB -0.932 37.493 38.460 -0.058 0.000 0.975 371 Y HN 0.240 nan 8.280 nan 0.000 0.498 372 G N -0.404 108.550 108.800 0.255 0.000 2.469 372 G HA2 -0.316 3.604 3.960 -0.067 0.000 0.219 372 G HA3 -0.316 3.604 3.960 -0.067 0.000 0.219 372 G C 1.845 176.769 174.900 0.040 0.000 1.150 372 G CA 1.274 46.453 45.100 0.132 0.000 0.763 372 G HN 0.629 nan 8.290 nan 0.000 0.561 373 A N 1.122 123.954 122.820 0.019 0.000 1.908 373 A HA 0.224 4.504 4.320 -0.067 0.000 0.218 373 A C 2.834 180.405 177.584 -0.022 0.000 1.181 373 A CA 2.362 54.391 52.037 -0.013 0.000 0.627 373 A CB -0.808 18.182 19.000 -0.016 0.000 0.818 373 A HN 0.839 nan 8.150 nan 0.000 0.445 374 A N -0.471 122.334 122.820 -0.025 0.000 1.858 374 A HA -0.033 4.247 4.320 -0.067 0.000 0.216 374 A C 2.242 179.793 177.584 -0.054 0.000 1.190 374 A CA 1.883 53.897 52.037 -0.038 0.000 0.617 374 A CB -1.131 17.823 19.000 -0.077 0.000 0.827 374 A HN 0.424 nan 8.150 nan 0.000 0.443 375 V N -0.168 119.690 119.914 -0.092 0.000 2.252 375 V HA -0.344 3.735 4.120 -0.067 0.000 0.249 375 V C 2.787 178.781 176.094 -0.167 0.000 1.056 375 V CA 2.568 64.750 62.300 -0.196 0.000 1.022 375 V CB -0.863 30.890 31.823 -0.117 0.000 0.641 375 V HN 0.694 nan 8.190 nan 0.000 0.445 376 Q N -0.018 119.732 119.800 -0.084 0.000 2.124 376 Q HA -0.140 4.160 4.340 -0.067 0.000 0.202 376 Q C 2.141 178.105 176.000 -0.059 0.000 0.977 376 Q CA 2.072 57.837 55.803 -0.064 0.000 0.850 376 Q CB -0.643 28.070 28.738 -0.042 0.000 0.901 376 Q HN 0.641 nan 8.270 nan 0.000 0.429 377 A N 0.018 122.809 122.820 -0.047 0.000 1.902 377 A HA -0.080 4.200 4.320 -0.067 0.000 0.217 377 A C 2.256 179.823 177.584 -0.028 0.000 1.181 377 A CA 1.830 53.850 52.037 -0.028 0.000 0.623 377 A CB -1.111 17.881 19.000 -0.014 0.000 0.818 377 A HN 0.486 nan 8.150 nan 0.000 0.443 378 A N -0.032 122.760 122.820 -0.046 0.000 1.902 378 A HA -0.086 4.193 4.320 -0.067 0.000 0.217 378 A C 2.129 179.673 177.584 -0.066 0.000 1.181 378 A CA 1.509 53.525 52.037 -0.035 0.000 0.623 378 A CB -0.608 18.351 19.000 -0.067 0.000 0.818 378 A HN 0.497 nan 8.150 nan 0.000 0.443 379 I N -0.230 120.273 120.570 -0.111 0.000 2.127 379 I HA -0.276 3.853 4.170 -0.067 0.000 0.241 379 I C 2.240 178.333 176.117 -0.041 0.000 1.075 379 I CA 1.336 62.586 61.300 -0.084 0.000 1.334 379 I CB -0.333 37.616 38.000 -0.085 0.000 1.040 379 I HN 0.285 nan 8.210 nan 0.000 0.405 380 L N -0.324 120.879 121.223 -0.033 0.000 2.275 380 L HA -0.125 4.175 4.340 -0.067 0.000 0.215 380 L C 2.184 179.048 176.870 -0.010 0.000 1.119 380 L CA 0.782 55.612 54.840 -0.018 0.000 0.790 380 L CB -0.428 41.621 42.059 -0.016 0.000 0.919 380 L HN 0.151 nan 8.230 nan 0.000 0.443 381 S N -0.481 115.214 115.700 -0.009 0.000 2.593 381 S HA 0.162 4.592 4.470 -0.067 0.000 0.217 381 S C 1.496 176.098 174.600 0.004 0.000 0.966 381 S CA 0.650 58.850 58.200 0.001 0.000 0.914 381 S CB 0.464 63.669 63.200 0.007 0.000 0.776 381 S HN 0.637 nan 8.310 nan 0.000 0.523 382 G N 2.006 110.806 108.800 0.000 0.000 2.143 382 G HA2 -0.204 3.716 3.960 -0.067 0.000 0.249 382 G HA3 -0.204 3.716 3.960 -0.067 0.000 0.249 382 G C 0.020 174.929 174.900 0.016 0.000 0.981 382 G CA 0.302 45.405 45.100 0.005 0.000 0.665 382 G HN 0.485 nan 8.290 nan 0.000 0.528 383 D N -0.135 120.279 120.400 0.023 0.000 2.388 383 D HA 0.236 4.836 4.640 -0.067 0.000 0.221 383 D C 0.966 177.322 176.300 0.092 0.000 1.133 383 D CA 0.330 54.367 54.000 0.062 0.000 0.831 383 D CB 0.498 41.346 40.800 0.081 0.000 0.962 383 D HN 0.511 nan 8.370 nan 0.000 0.502 384 K N 0.622 121.032 120.400 0.016 0.000 3.394 384 K HA 0.101 4.380 4.320 -0.067 0.000 0.166 384 K C -0.573 176.010 176.600 -0.028 0.000 1.063 384 K CA -0.188 56.080 56.287 -0.033 0.000 0.764 384 K CB 0.622 32.965 32.500 -0.261 0.000 0.870 384 K HN -0.162 nan 8.250 nan 0.000 0.556 385 S N 0.356 116.063 115.700 0.012 0.000 2.579 385 S HA 0.089 4.519 4.470 -0.067 0.000 0.275 385 S C 0.957 175.564 174.600 0.012 0.000 1.345 385 S CA -0.061 58.144 58.200 0.009 0.000 1.031 385 S CB 0.861 64.072 63.200 0.018 0.000 0.892 385 S HN 0.434 nan 8.310 nan 0.000 0.529 386 E N 2.437 122.641 120.200 0.006 0.000 2.099 386 E HA 0.015 4.325 4.350 -0.067 0.000 0.191 386 E C 1.118 177.727 176.600 0.014 0.000 0.962 386 E CA 0.613 57.018 56.400 0.008 0.000 0.826 386 E CB -0.341 29.360 29.700 0.001 0.000 0.788 386 E HN 0.847 nan 8.360 nan 0.000 0.461 387 N N -0.518 118.190 118.700 0.012 0.000 2.289 387 N HA -0.267 4.432 4.740 -0.067 0.000 0.225 387 N C -0.052 175.464 175.510 0.011 0.000 0.871 387 N CA 1.439 54.496 53.050 0.013 0.000 2.759 387 N CB -0.870 37.627 38.487 0.017 0.000 0.818 387 N HN 0.085 nan 8.380 nan 0.000 0.471 388 V N 0.755 120.676 119.914 0.012 0.000 3.605 388 V HA -0.287 3.792 4.120 -0.067 0.000 0.515 388 V C 0.543 176.643 176.094 0.011 0.000 0.682 388 V CA 1.154 63.460 62.300 0.010 0.000 2.069 388 V CB -0.473 31.354 31.823 0.006 0.000 2.488 388 V HN 0.416 nan 8.190 nan 0.000 0.512 389 Q N 0.000 119.807 119.800 0.011 0.000 2.315 389 Q HA 0.000 4.300 4.340 -0.067 0.000 0.214 389 Q CA 0.000 55.809 55.803 0.011 0.000 1.022 389 Q CB 0.000 28.745 28.738 0.012 0.000 1.108 389 Q HN 0.000 nan 8.270 nan 0.000 0.481