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 2qwl_1_B DATA FIRST_RESID 4 DATA SEQUENCE GPAVGIDLGT TYSCVGVFQH GKVEIIANDQ GNRTTPSYVA FTDTERLIGD DATA SEQUENCE AAKNQVAMNP TNTVFDAKRL IGRRFDDAVV QSDMKHWPFM VVNDAGRPKV DATA SEQUENCE QVEYKGETKS FYPEEVSSMV LTKMKEIAEA YLGKTVTNAV VTVPAYFNDS DATA SEQUENCE QRQATKDAGT IAGLNVLRII NEPTAAAIAY GLDKKVGAER NVLIFDLGGG DATA SEQUENCE TFDVSILTIE DGIFEVKSTA GDTHLGGEDF DNRMVNHFIA EFKRKHKKDI DATA SEQUENCE SENKRAVRRL RTACERAKRT LSSSTQASIE IDSLYEGIDF YTSITRARFE DATA SEQUENCE ELNADLFRGT LDPVEKALRD AKLDKSQIHD IVLVGGSTRI PKIQKLLQDF DATA SEQUENCE FNGKELNKSI NPDEAVAYGA AVQAAILSGD K 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 3.954 3.960 -0.009 0.000 0.244 4 G C 0.000 174.898 174.900 -0.003 0.000 0.946 4 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 5 P HA 0.547 nan 4.420 nan 0.000 0.271 5 P C -0.178 177.125 177.300 0.005 0.000 1.218 5 P CA -0.015 63.085 63.100 -0.001 0.000 0.780 5 P CB 1.188 32.887 31.700 -0.002 0.000 0.901 6 A N 2.053 124.877 122.820 0.006 0.000 2.331 6 A HA 0.573 4.887 4.320 -0.009 0.000 0.283 6 A C 0.086 177.676 177.584 0.010 0.000 1.142 6 A CA -0.420 51.620 52.037 0.004 0.000 0.812 6 A CB 0.266 19.264 19.000 -0.004 0.000 1.074 6 A HN 0.466 nan 8.150 nan 0.000 0.497 7 V N -0.089 119.830 119.914 0.007 0.000 3.019 7 V HA 0.965 5.080 4.120 -0.009 0.000 0.317 7 V C 0.308 176.403 176.094 0.000 0.000 1.094 7 V CA -0.269 62.036 62.300 0.009 0.000 1.000 7 V CB 1.553 33.384 31.823 0.013 0.000 1.060 7 V HN 1.268 nan 8.190 nan 0.000 0.443 8 G N 1.706 110.505 108.800 -0.002 0.000 2.372 8 G HA2 0.724 4.678 3.960 -0.009 0.000 0.323 8 G HA3 0.724 4.678 3.960 -0.009 0.000 0.323 8 G C -0.994 173.905 174.900 -0.002 0.000 1.152 8 G CA -0.687 44.410 45.100 -0.005 0.000 0.906 8 G HN 0.791 nan 8.290 nan 0.000 0.460 9 I N 1.861 122.429 120.570 -0.004 0.000 2.447 9 I HA 0.186 4.351 4.170 -0.009 0.000 0.287 9 I C -1.170 174.944 176.117 -0.005 0.000 1.023 9 I CA -0.839 60.461 61.300 -0.001 0.000 1.083 9 I CB 2.399 40.399 38.000 -0.001 0.000 1.245 9 I HN 0.373 nan 8.210 nan 0.000 0.434 10 D N 7.130 127.532 120.400 0.003 0.000 2.380 10 D HA 0.187 4.822 4.640 -0.009 0.000 0.230 10 D C -0.777 175.527 176.300 0.006 0.000 1.154 10 D CA -0.341 53.658 54.000 -0.001 0.000 0.859 10 D CB 1.132 41.942 40.800 0.017 0.000 1.045 10 D HN 0.269 nan 8.370 nan 0.000 0.495 11 L N 5.040 126.257 121.223 -0.010 0.000 2.358 11 L HA 0.548 4.882 4.340 -0.009 0.000 0.274 11 L C 0.390 177.261 176.870 0.003 0.000 1.136 11 L CA -0.256 54.584 54.840 0.001 0.000 0.970 11 L CB 0.437 42.496 42.059 -0.000 0.000 1.314 11 L HN 0.388 nan 8.230 nan 0.000 0.427 12 G N 1.971 110.789 108.800 0.030 0.000 2.504 12 G HA2 0.314 4.268 3.960 -0.009 0.000 0.288 12 G HA3 0.314 4.268 3.960 -0.009 0.000 0.288 12 G C 0.601 175.538 174.900 0.062 0.000 1.182 12 G CA 0.030 45.158 45.100 0.047 0.000 0.894 12 G HN 0.559 nan 8.290 nan 0.000 0.521 13 T N -0.087 114.514 114.554 0.079 0.000 2.720 13 T HA -0.161 4.184 4.350 -0.009 0.000 0.268 13 T C 2.560 177.330 174.700 0.117 0.000 1.037 13 T CA 2.410 64.575 62.100 0.108 0.000 1.144 13 T CB -0.176 68.768 68.868 0.126 0.000 0.864 13 T HN 0.748 nan 8.240 nan 0.000 0.444 14 T N -2.530 112.104 114.554 0.132 0.000 3.019 14 T HA 0.258 4.603 4.350 -0.009 0.000 0.247 14 T C 0.007 174.654 174.700 -0.088 0.000 0.992 14 T CA -0.311 61.851 62.100 0.104 0.000 1.036 14 T CB 0.094 69.091 68.868 0.215 0.000 1.063 14 T HN 0.252 nan 8.240 nan 0.000 0.476 15 Y N 1.121 121.470 120.300 0.082 0.000 2.442 15 Y HA 0.706 5.251 4.550 -0.009 0.000 0.344 15 Y C -0.164 175.759 175.900 0.038 0.000 0.976 15 Y CA -0.934 57.200 58.100 0.057 0.000 1.040 15 Y CB 2.645 41.129 38.460 0.041 0.000 1.228 15 Y HN 0.067 nan 8.280 nan 0.000 0.451 16 S N 1.337 117.131 115.700 0.157 0.000 2.664 16 S HA 0.744 5.208 4.470 -0.009 0.000 0.304 16 S C -1.290 173.367 174.600 0.095 0.000 1.099 16 S CA -0.627 57.630 58.200 0.095 0.000 1.003 16 S CB 1.869 65.095 63.200 0.044 0.000 1.092 16 S HN 0.733 nan 8.310 nan 0.000 0.525 17 C N 1.711 121.045 119.300 0.058 0.000 3.090 17 C HA 0.768 5.223 4.460 -0.009 0.000 0.347 17 C C -1.179 173.824 174.990 0.022 0.000 1.147 17 C CA -0.335 58.709 59.018 0.043 0.000 1.305 17 C CB 0.622 28.391 27.740 0.048 0.000 1.692 17 C HN 0.727 nan 8.230 nan 0.000 0.506 18 V N 5.301 125.219 119.914 0.007 0.000 2.588 18 V HA 0.955 5.069 4.120 -0.009 0.000 0.304 18 V C 0.160 176.241 176.094 -0.021 0.000 1.042 18 V CA 0.840 63.139 62.300 -0.002 0.000 0.877 18 V CB 1.661 33.485 31.823 0.001 0.000 0.996 18 V HN 1.325 nan 8.190 nan 0.000 0.425 19 G N 3.618 112.406 108.800 -0.021 0.000 2.569 19 G HA2 0.706 4.660 3.960 -0.009 0.000 0.300 19 G HA3 0.706 4.660 3.960 -0.009 0.000 0.300 19 G C -1.696 173.185 174.900 -0.032 0.000 1.269 19 G CA -0.622 44.448 45.100 -0.050 0.000 0.959 19 G HN 1.167 nan 8.290 nan 0.000 0.478 20 V N 0.945 120.834 119.914 -0.042 0.000 2.686 20 V HA 0.662 4.777 4.120 -0.009 0.000 0.306 20 V C -1.569 174.515 176.094 -0.017 0.000 1.065 20 V CA -1.054 61.248 62.300 0.003 0.000 0.894 20 V CB 1.541 33.390 31.823 0.044 0.000 1.004 20 V HN 0.710 nan 8.190 nan 0.000 0.424 21 F N 7.056 126.927 119.950 -0.133 0.000 2.424 21 F HA 0.657 5.178 4.527 -0.010 0.000 0.356 21 F C 0.189 175.898 175.800 -0.153 0.000 1.110 21 F CA 0.217 58.126 58.000 -0.152 0.000 1.161 21 F CB 0.844 39.765 39.000 -0.132 0.000 1.115 21 F HN 0.647 nan 8.300 nan 0.000 0.507 22 Q N 4.156 123.632 119.800 -0.541 0.000 2.281 22 Q HA 0.314 4.648 4.340 -0.009 0.000 0.263 22 Q C -0.999 174.622 176.000 -0.632 0.000 0.989 22 Q CA -1.127 54.340 55.803 -0.560 0.000 0.852 22 Q CB 1.344 29.796 28.738 -0.476 0.000 1.337 22 Q HN 0.890 nan 8.270 nan 0.000 0.418 23 H N 1.373 120.303 119.070 -0.232 0.000 2.692 23 H HA -0.184 4.366 4.556 -0.009 0.000 0.316 23 H C 1.040 176.201 175.328 -0.278 0.000 1.176 23 H CA 1.143 57.086 56.048 -0.175 0.000 1.142 23 H CB -1.631 28.062 29.762 -0.115 0.000 1.475 23 H HN 1.346 nan 8.280 nan 0.000 0.423 24 G N -0.336 108.216 108.800 -0.414 0.000 2.179 24 G HA2 -0.365 3.589 3.960 -0.009 0.000 0.260 24 G HA3 -0.365 3.589 3.960 -0.009 0.000 0.260 24 G C 0.255 174.814 174.900 -0.569 0.000 0.977 24 G CA 0.754 45.652 45.100 -0.338 0.000 0.641 24 G HN 0.924 nan 8.290 nan 0.000 0.533 25 K N -0.970 118.923 120.400 -0.844 0.000 2.512 25 K HA 0.757 5.071 4.320 -0.009 0.000 0.263 25 K C -0.870 175.361 176.600 -0.615 0.000 0.966 25 K CA -1.038 54.928 56.287 -0.536 0.000 0.851 25 K CB 2.264 34.631 32.500 -0.221 0.000 1.395 25 K HN 0.201 nan 8.250 nan 0.000 0.440 26 V N 1.809 121.444 119.914 -0.466 0.000 2.465 26 V HA 0.218 4.333 4.120 -0.009 0.000 0.279 26 V C -0.495 175.398 176.094 -0.336 0.000 1.045 26 V CA -0.293 61.708 62.300 -0.498 0.000 0.938 26 V CB 1.042 32.228 31.823 -1.063 0.000 0.986 26 V HN 0.832 nan 8.190 nan 0.000 0.467 27 E N 4.823 124.888 120.200 -0.225 0.000 2.133 27 E HA 0.402 4.746 4.350 -0.009 0.000 0.274 27 E C -0.857 175.638 176.600 -0.175 0.000 0.930 27 E CA -0.525 55.776 56.400 -0.167 0.000 0.770 27 E CB 0.878 30.514 29.700 -0.107 0.000 1.104 27 E HN 0.413 nan 8.360 nan 0.000 0.403 28 I N 6.021 126.502 120.570 -0.149 0.000 2.371 28 I HA 0.223 4.388 4.170 -0.009 0.000 0.290 28 I C 0.308 176.314 176.117 -0.185 0.000 1.028 28 I CA -0.461 60.769 61.300 -0.117 0.000 1.345 28 I CB 0.513 38.487 38.000 -0.043 0.000 1.407 28 I HN 0.597 nan 8.210 nan 0.000 0.501 29 I N 5.605 126.063 120.570 -0.187 0.000 2.325 29 I HA 0.296 4.460 4.170 -0.009 0.000 0.291 29 I C 0.804 176.823 176.117 -0.163 0.000 1.019 29 I CA -0.370 60.765 61.300 -0.274 0.000 1.302 29 I CB 1.252 39.132 38.000 -0.199 0.000 1.401 29 I HN 0.623 nan 8.210 nan 0.000 0.485 30 A N 5.801 128.515 122.820 -0.177 0.000 2.407 30 A HA 0.312 4.626 4.320 -0.009 0.000 0.248 30 A C 0.183 177.738 177.584 -0.048 0.000 1.082 30 A CA -0.534 51.450 52.037 -0.088 0.000 0.785 30 A CB 0.153 19.106 19.000 -0.078 0.000 1.020 30 A HN 0.848 nan 8.150 nan 0.000 0.489 31 N N 0.863 119.550 118.700 -0.021 0.000 2.374 31 N HA 0.095 4.830 4.740 -0.009 0.000 0.284 31 N C -0.019 175.491 175.510 -0.000 0.000 1.280 31 N CA 0.001 53.048 53.050 -0.004 0.000 0.963 31 N CB 0.019 38.507 38.487 0.002 0.000 1.141 31 N HN 0.463 nan 8.380 nan 0.000 0.565 32 D N -1.107 119.295 120.400 0.003 0.000 2.221 32 D HA -0.134 4.500 4.640 -0.009 0.000 0.204 32 D C 0.989 177.290 176.300 0.001 0.000 0.982 32 D CA 1.290 55.293 54.000 0.004 0.000 0.857 32 D CB -0.085 40.715 40.800 0.001 0.000 0.934 32 D HN 0.546 nan 8.370 nan 0.000 0.475 33 Q N -0.909 118.890 119.800 -0.002 0.000 2.319 33 Q HA 0.219 4.554 4.340 -0.009 0.000 0.202 33 Q C 1.076 177.073 176.000 -0.005 0.000 0.896 33 Q CA 0.499 56.300 55.803 -0.004 0.000 0.942 33 Q CB 1.172 29.907 28.738 -0.005 0.000 1.083 33 Q HN 0.338 nan 8.270 nan 0.000 0.510 34 G N 1.836 110.632 108.800 -0.006 0.000 2.157 34 G HA2 -0.195 3.760 3.960 -0.009 0.000 0.248 34 G HA3 -0.195 3.760 3.960 -0.009 0.000 0.248 34 G C -0.020 174.870 174.900 -0.017 0.000 0.979 34 G CA -0.190 44.903 45.100 -0.013 0.000 0.650 34 G HN 0.239 nan 8.290 nan 0.000 0.529 35 N N 0.121 118.816 118.700 -0.009 0.000 2.444 35 N HA 0.396 5.130 4.740 -0.009 0.000 0.271 35 N C 1.315 176.821 175.510 -0.007 0.000 1.069 35 N CA -0.273 52.775 53.050 -0.004 0.000 0.965 35 N CB 0.922 39.421 38.487 0.020 0.000 1.092 35 N HN 0.366 nan 8.380 nan 0.000 0.476 36 R N -0.251 120.239 120.500 -0.017 0.000 2.307 36 R HA 0.016 4.351 4.340 -0.009 0.000 0.199 36 R C 0.501 176.804 176.300 0.005 0.000 1.000 36 R CA 0.538 56.625 56.100 -0.022 0.000 1.023 36 R CB 0.073 30.353 30.300 -0.033 0.000 0.908 36 R HN 0.633 nan 8.270 nan 0.000 0.473 37 T N -3.168 111.407 114.554 0.033 0.000 2.906 37 T HA 0.480 4.824 4.350 -0.009 0.000 0.295 37 T C -0.336 174.485 174.700 0.203 0.000 1.075 37 T CA -0.765 61.401 62.100 0.111 0.000 1.005 37 T CB 2.711 71.638 68.868 0.097 0.000 1.136 37 T HN -0.238 nan 8.240 nan 0.000 0.498 38 T N 3.514 118.207 114.554 0.232 0.000 2.881 38 T HA 0.591 4.935 4.350 -0.009 0.000 0.290 38 T C -2.885 171.826 174.700 0.019 0.000 1.000 38 T CA -1.186 60.991 62.100 0.129 0.000 0.978 38 T CB 1.681 70.576 68.868 0.045 0.000 0.997 38 T HN 0.481 nan 8.240 nan 0.000 0.443 39 P HA 0.166 nan 4.420 nan 0.000 0.268 39 P C -0.255 176.957 177.300 -0.146 0.000 1.204 39 P CA -0.260 62.506 63.100 -0.558 0.000 0.768 39 P CB 0.325 31.693 31.700 -0.554 0.000 0.842 40 S N 2.149 117.807 115.700 -0.070 0.000 4.069 40 S HA 0.175 4.640 4.470 -0.009 0.000 0.192 40 S C -0.388 174.248 174.600 0.060 0.000 1.441 40 S CA 0.124 58.328 58.200 0.006 0.000 0.994 40 S CB -1.313 61.884 63.200 -0.005 0.000 1.456 40 S HN 0.313 nan 8.310 nan 0.000 0.458 41 Y N 0.169 120.387 120.300 -0.135 0.000 2.429 41 Y HA 0.606 5.150 4.550 -0.010 0.000 0.342 41 Y C 0.005 175.800 175.900 -0.174 0.000 1.004 41 Y CA -1.099 56.936 58.100 -0.108 0.000 1.075 41 Y CB 1.523 39.920 38.460 -0.106 0.000 1.214 41 Y HN 0.027 nan 8.280 nan 0.000 0.455 42 V N 2.445 122.284 119.914 -0.124 0.000 2.686 42 V HA 0.885 5.000 4.120 -0.009 0.000 0.306 42 V C -0.761 175.103 176.094 -0.383 0.000 1.065 42 V CA -0.938 61.167 62.300 -0.325 0.000 0.894 42 V CB 1.633 33.189 31.823 -0.445 0.000 1.004 42 V HN 0.854 nan 8.190 nan 0.000 0.424 43 A N 3.989 126.507 122.820 -0.504 0.000 2.401 43 A HA 0.977 5.292 4.320 -0.009 0.000 0.310 43 A C -1.451 175.737 177.584 -0.661 0.000 1.075 43 A CA -0.423 51.391 52.037 -0.373 0.000 0.746 43 A CB 1.327 20.263 19.000 -0.107 0.000 1.277 43 A HN 0.623 nan 8.150 nan 0.000 0.425 44 F N 0.860 120.750 119.950 -0.100 0.000 2.507 44 F HA 0.656 5.177 4.527 -0.009 0.000 0.325 44 F C 0.934 176.792 175.800 0.097 0.000 1.116 44 F CA -0.124 57.825 58.000 -0.086 0.000 0.930 44 F CB 2.730 41.627 39.000 -0.171 0.000 1.146 44 F HN 0.740 nan 8.300 nan 0.000 0.447 45 T N -2.654 112.107 114.554 0.345 0.000 2.773 45 T HA 0.304 4.649 4.350 -0.009 0.000 0.278 45 T C 0.454 175.308 174.700 0.255 0.000 1.011 45 T CA -0.706 61.540 62.100 0.242 0.000 1.014 45 T CB 1.389 70.342 68.868 0.143 0.000 1.293 45 T HN 0.358 nan 8.240 nan 0.000 0.554 46 D N 0.679 121.168 120.400 0.149 0.000 2.265 46 D HA -0.001 4.634 4.640 -0.009 0.000 0.208 46 D C 1.882 178.221 176.300 0.066 0.000 0.977 46 D CA 2.126 56.183 54.000 0.094 0.000 0.871 46 D CB -0.137 40.700 40.800 0.062 0.000 0.925 46 D HN 0.833 nan 8.370 nan 0.000 0.485 47 T N -3.765 110.847 114.554 0.097 0.000 2.992 47 T HA 0.131 4.476 4.350 -0.009 0.000 0.255 47 T C 0.478 175.245 174.700 0.112 0.000 0.938 47 T CA -0.423 61.716 62.100 0.065 0.000 0.895 47 T CB 0.936 69.833 68.868 0.048 0.000 1.221 47 T HN 0.287 nan 8.240 nan 0.000 0.512 48 E N 0.234 120.559 120.200 0.209 0.000 2.430 48 E HA 0.503 4.847 4.350 -0.009 0.000 0.279 48 E C -1.551 175.212 176.600 0.272 0.000 1.003 48 E CA -1.230 55.313 56.400 0.237 0.000 0.801 48 E CB 1.755 31.515 29.700 0.100 0.000 1.313 48 E HN 0.126 nan 8.360 nan 0.000 0.459 49 R N 1.701 122.265 120.500 0.107 0.000 2.294 49 R HA 0.495 4.829 4.340 -0.009 0.000 0.319 49 R C -0.966 175.190 176.300 -0.239 0.000 0.984 49 R CA -0.502 55.437 56.100 -0.269 0.000 0.861 49 R CB 0.800 30.892 30.300 -0.347 0.000 1.104 49 R HN 0.515 nan 8.270 nan 0.000 0.451 50 L N 5.887 126.917 121.223 -0.322 0.000 2.334 50 L HA 0.593 4.928 4.340 -0.009 0.000 0.276 50 L C -0.476 176.244 176.870 -0.249 0.000 1.014 50 L CA -0.901 53.814 54.840 -0.209 0.000 0.815 50 L CB 1.966 43.941 42.059 -0.139 0.000 1.268 50 L HN 0.558 nan 8.230 nan 0.000 0.428 51 I N 1.397 121.867 120.570 -0.167 0.000 2.533 51 I HA 0.693 4.857 4.170 -0.009 0.000 0.290 51 I C 0.590 176.654 176.117 -0.089 0.000 1.056 51 I CA -0.352 60.861 61.300 -0.146 0.000 1.057 51 I CB 1.872 39.785 38.000 -0.144 0.000 1.240 51 I HN 0.822 nan 8.210 nan 0.000 0.423 52 G N 4.661 113.422 108.800 -0.064 0.000 2.498 52 G HA2 -0.249 3.705 3.960 -0.009 0.000 0.251 52 G HA3 -0.249 3.705 3.960 -0.009 0.000 0.251 52 G C 0.409 175.252 174.900 -0.094 0.000 1.170 52 G CA 0.317 45.380 45.100 -0.063 0.000 0.944 52 G HN 0.560 nan 8.290 nan 0.000 0.567 53 D N 0.722 121.073 120.400 -0.082 0.000 2.116 53 D HA -0.065 4.569 4.640 -0.009 0.000 0.193 53 D C 2.821 179.063 176.300 -0.097 0.000 0.998 53 D CA 2.579 56.525 54.000 -0.091 0.000 0.836 53 D CB -0.749 40.023 40.800 -0.045 0.000 0.951 53 D HN 0.873 nan 8.370 nan 0.000 0.449 54 A N 1.055 123.832 122.820 -0.073 0.000 1.902 54 A HA -0.058 4.257 4.320 -0.009 0.000 0.217 54 A C 2.342 179.885 177.584 -0.069 0.000 1.181 54 A CA 2.331 54.330 52.037 -0.063 0.000 0.623 54 A CB -0.643 18.326 19.000 -0.053 0.000 0.818 54 A HN 0.258 nan 8.150 nan 0.000 0.443 55 A N -0.362 122.413 122.820 -0.075 0.000 1.873 55 A HA -0.147 4.167 4.320 -0.009 0.000 0.215 55 A C 2.147 179.702 177.584 -0.048 0.000 1.186 55 A CA 1.933 53.945 52.037 -0.041 0.000 0.616 55 A CB -0.476 18.517 19.000 -0.012 0.000 0.823 55 A HN 0.516 nan 8.150 nan 0.000 0.442 56 K N -0.448 119.817 120.400 -0.224 0.000 2.097 56 K HA -0.176 4.139 4.320 -0.009 0.000 0.206 56 K C 1.516 177.964 176.600 -0.253 0.000 1.049 56 K CA 1.532 57.508 56.287 -0.517 0.000 0.933 56 K CB -0.174 31.849 32.500 -0.796 0.000 0.717 56 K HN 0.402 nan 8.250 nan 0.000 0.442 57 N N 1.135 119.740 118.700 -0.158 0.000 2.364 57 N HA -0.154 4.581 4.740 -0.009 0.000 0.183 57 N C 1.041 176.522 175.510 -0.049 0.000 1.022 57 N CA 1.099 54.093 53.050 -0.093 0.000 0.883 57 N CB 0.038 38.484 38.487 -0.068 0.000 0.965 57 N HN 0.432 nan 8.380 nan 0.000 0.438 58 Q N -0.689 119.093 119.800 -0.030 0.000 2.188 58 Q HA 0.260 4.595 4.340 -0.009 0.000 0.212 58 Q C 1.283 177.307 176.000 0.040 0.000 0.846 58 Q CA -0.056 55.752 55.803 0.007 0.000 0.989 58 Q CB -0.185 28.561 28.738 0.013 0.000 1.114 58 Q HN -0.029 nan 8.270 nan 0.000 0.488 59 V N 0.623 120.562 119.914 0.042 0.000 2.332 59 V HA -0.259 3.855 4.120 -0.009 0.000 0.248 59 V C 2.064 178.222 176.094 0.107 0.000 1.055 59 V CA 2.309 64.676 62.300 0.111 0.000 1.038 59 V CB -0.617 31.292 31.823 0.143 0.000 0.651 59 V HN 0.581 nan 8.190 nan 0.000 0.450 60 A N -1.258 121.602 122.820 0.067 0.000 2.015 60 A HA -0.149 4.165 4.320 -0.009 0.000 0.219 60 A C 1.999 179.622 177.584 0.066 0.000 1.163 60 A CA 2.037 54.113 52.037 0.065 0.000 0.646 60 A CB -0.493 18.531 19.000 0.041 0.000 0.806 60 A HN 0.546 nan 8.150 nan 0.000 0.448 61 M N -1.128 118.509 119.600 0.061 0.000 2.447 61 M HA 0.116 4.591 4.480 -0.009 0.000 0.264 61 M C 0.724 177.069 176.300 0.075 0.000 1.095 61 M CA 0.896 56.231 55.300 0.058 0.000 1.125 61 M CB -0.133 32.494 32.600 0.046 0.000 1.389 61 M HN 0.437 nan 8.290 nan 0.000 0.459 62 N N -1.001 117.757 118.700 0.096 0.000 2.620 62 N HA 0.190 4.925 4.740 -0.009 0.000 0.277 62 N C -2.344 173.259 175.510 0.155 0.000 1.726 62 N CA -0.950 52.170 53.050 0.116 0.000 0.840 62 N CB 0.568 39.119 38.487 0.107 0.000 1.379 62 N HN -0.082 nan 8.380 nan 0.000 0.506 63 P HA -0.098 nan 4.420 nan 0.000 0.217 63 P C 1.126 178.582 177.300 0.260 0.000 1.150 63 P CA 1.389 64.621 63.100 0.220 0.000 0.832 63 P CB -0.058 31.756 31.700 0.190 0.000 0.787 64 T N -4.491 110.189 114.554 0.210 0.000 3.085 64 T HA 0.067 4.411 4.350 -0.009 0.000 0.263 64 T C 1.249 176.090 174.700 0.235 0.000 1.127 64 T CA 0.533 62.767 62.100 0.223 0.000 1.103 64 T CB -0.766 68.198 68.868 0.161 0.000 0.921 64 T HN -0.024 nan 8.240 nan 0.000 0.510 65 N N 1.015 119.845 118.700 0.217 0.000 2.204 65 N HA 0.141 4.875 4.740 -0.009 0.000 0.219 65 N C -0.663 174.982 175.510 0.226 0.000 1.151 65 N CA 0.017 53.203 53.050 0.227 0.000 0.867 65 N CB 1.149 39.775 38.487 0.231 0.000 1.043 65 N HN 0.348 nan 8.380 nan 0.000 0.516 66 T N 1.043 115.722 114.554 0.208 0.000 2.788 66 T HA 0.393 4.737 4.350 -0.009 0.000 0.296 66 T C 0.125 174.881 174.700 0.092 0.000 1.009 66 T CA -0.360 61.843 62.100 0.173 0.000 0.949 66 T CB 2.069 71.096 68.868 0.265 0.000 0.946 66 T HN -0.275 nan 8.240 nan 0.000 0.453 67 V N 5.712 125.504 119.914 -0.202 0.000 2.472 67 V HA 0.793 4.908 4.120 -0.009 0.000 0.290 67 V C -0.366 175.387 176.094 -0.568 0.000 1.037 67 V CA -0.704 61.145 62.300 -0.752 0.000 0.908 67 V CB 0.644 32.005 31.823 -0.769 0.000 0.985 67 V HN 0.877 nan 8.190 nan 0.000 0.454 68 F N 0.226 119.722 119.950 -0.757 0.000 2.869 68 F HA 0.721 5.243 4.527 -0.009 0.000 0.325 68 F C 0.119 175.660 175.800 -0.431 0.000 1.184 68 F CA -1.238 56.332 58.000 -0.716 0.000 0.951 68 F CB 0.927 39.210 39.000 -1.195 0.000 1.421 68 F HN 0.396 nan 8.300 nan 0.000 0.501 69 D N -0.316 120.051 120.400 -0.056 0.000 3.012 69 D HA -0.203 4.432 4.640 -0.009 0.000 0.222 69 D C 1.320 177.540 176.300 -0.133 0.000 1.167 69 D CA 1.023 55.035 54.000 0.020 0.000 0.854 69 D CB -1.184 39.745 40.800 0.215 0.000 1.107 69 D HN 0.921 nan 8.370 nan 0.000 0.421 70 A N 0.128 122.828 122.820 -0.200 0.000 2.024 70 A HA -0.224 4.090 4.320 -0.009 0.000 0.220 70 A C 2.050 179.631 177.584 -0.005 0.000 1.164 70 A CA 2.039 53.979 52.037 -0.161 0.000 0.643 70 A CB -0.271 18.633 19.000 -0.160 0.000 0.806 70 A HN 0.338 nan 8.150 nan 0.000 0.451 71 K N -0.265 120.174 120.400 0.065 0.000 2.280 71 K HA -0.097 4.218 4.320 -0.009 0.000 0.202 71 K C 1.998 178.735 176.600 0.229 0.000 1.047 71 K CA 1.011 57.400 56.287 0.170 0.000 0.942 71 K CB -0.117 32.490 32.500 0.180 0.000 0.739 71 K HN 0.490 nan 8.250 nan 0.000 0.457 72 R N -0.077 120.560 120.500 0.228 0.000 2.189 72 R HA -0.016 4.318 4.340 -0.009 0.000 0.218 72 R C 1.870 178.314 176.300 0.241 0.000 1.074 72 R CA 0.748 57.024 56.100 0.294 0.000 0.991 72 R CB 0.036 30.623 30.300 0.479 0.000 0.883 72 R HN 0.228 nan 8.270 nan 0.000 0.457 73 L N 0.081 121.405 121.223 0.168 0.000 2.408 73 L HA 0.203 4.537 4.340 -0.009 0.000 0.215 73 L C 1.058 177.964 176.870 0.061 0.000 1.081 73 L CA -0.280 54.638 54.840 0.130 0.000 0.840 73 L CB 0.282 42.397 42.059 0.092 0.000 1.002 73 L HN 0.103 nan 8.230 nan 0.000 0.468 74 I N 0.941 121.532 120.570 0.036 0.000 2.668 74 I HA 0.053 4.217 4.170 -0.009 0.000 0.285 74 I C 1.319 177.384 176.117 -0.087 0.000 1.168 74 I CA 1.030 62.331 61.300 0.003 0.000 1.424 74 I CB 0.583 38.608 38.000 0.043 0.000 1.377 74 I HN 0.382 nan 8.210 nan 0.000 0.560 75 G N 5.812 114.575 108.800 -0.062 0.000 2.162 75 G HA2 -0.282 3.673 3.960 -0.009 0.000 0.260 75 G HA3 -0.282 3.673 3.960 -0.009 0.000 0.260 75 G C 0.384 175.238 174.900 -0.077 0.000 0.976 75 G CA 0.001 45.043 45.100 -0.097 0.000 0.655 75 G HN 0.629 nan 8.290 nan 0.000 0.533 76 R N -0.260 120.221 120.500 -0.032 0.000 2.720 76 R HA 0.663 4.998 4.340 -0.009 0.000 0.272 76 R C 0.518 176.844 176.300 0.044 0.000 0.991 76 R CA -0.897 55.201 56.100 -0.003 0.000 1.010 76 R CB 1.024 31.329 30.300 0.010 0.000 1.141 76 R HN 0.201 nan 8.270 nan 0.000 0.494 77 R N 0.852 121.381 120.500 0.048 0.000 2.500 77 R HA 0.125 4.460 4.340 -0.009 0.000 0.277 77 R C 0.861 177.238 176.300 0.128 0.000 1.026 77 R CA -0.368 55.788 56.100 0.093 0.000 1.058 77 R CB 0.602 30.946 30.300 0.072 0.000 1.078 77 R HN 0.573 nan 8.270 nan 0.000 0.509 78 F N 2.518 122.494 119.950 0.043 0.000 2.126 78 F HA -0.218 4.303 4.527 -0.009 0.000 0.299 78 F C 1.722 177.541 175.800 0.031 0.000 1.096 78 F CA 1.991 60.019 58.000 0.048 0.000 1.255 78 F CB 0.089 39.116 39.000 0.045 0.000 0.997 78 F HN 0.608 nan 8.300 nan 0.000 0.479 79 D N -0.741 119.746 120.400 0.145 0.000 2.350 79 D HA -0.177 4.458 4.640 -0.009 0.000 0.216 79 D C 0.311 176.587 176.300 -0.040 0.000 0.968 79 D CA 0.437 54.466 54.000 0.049 0.000 0.894 79 D CB -1.131 39.735 40.800 0.110 0.000 0.909 79 D HN 0.323 nan 8.370 nan 0.000 0.520 80 D N 0.754 121.128 120.400 -0.044 0.000 2.531 80 D HA 0.045 4.679 4.640 -0.009 0.000 0.239 80 D C 1.270 177.520 176.300 -0.082 0.000 1.144 80 D CA 0.240 54.213 54.000 -0.045 0.000 0.869 80 D CB 1.415 42.199 40.800 -0.028 0.000 1.160 80 D HN 0.078 nan 8.370 nan 0.000 0.484 81 A N 3.894 126.678 122.820 -0.061 0.000 1.917 81 A HA -0.198 4.117 4.320 -0.009 0.000 0.219 81 A C 2.333 179.864 177.584 -0.088 0.000 1.182 81 A CA 1.499 53.491 52.037 -0.074 0.000 0.633 81 A CB -0.522 18.448 19.000 -0.051 0.000 0.819 81 A HN 0.559 nan 8.150 nan 0.000 0.448 82 V N -0.528 119.354 119.914 -0.054 0.000 2.343 82 V HA -0.230 3.884 4.120 -0.009 0.000 0.247 82 V C 2.554 178.603 176.094 -0.075 0.000 1.051 82 V CA 1.926 64.207 62.300 -0.031 0.000 1.036 82 V CB -0.807 31.035 31.823 0.031 0.000 0.654 82 V HN 0.389 nan 8.190 nan 0.000 0.451 83 V N -0.454 119.411 119.914 -0.083 0.000 2.261 83 V HA -0.250 3.864 4.120 -0.009 0.000 0.246 83 V C 2.622 178.562 176.094 -0.256 0.000 1.047 83 V CA 1.798 64.032 62.300 -0.110 0.000 1.015 83 V CB -0.700 31.058 31.823 -0.108 0.000 0.642 83 V HN 0.506 nan 8.190 nan 0.000 0.446 84 Q N -0.375 119.252 119.800 -0.289 0.000 2.135 84 Q HA -0.185 4.149 4.340 -0.009 0.000 0.204 84 Q C 2.552 178.372 176.000 -0.300 0.000 0.981 84 Q CA 2.061 57.676 55.803 -0.312 0.000 0.856 84 Q CB -0.723 27.863 28.738 -0.253 0.000 0.902 84 Q HN 0.625 nan 8.270 nan 0.000 0.425 85 S N 0.748 116.284 115.700 -0.274 0.000 2.345 85 S HA -0.137 4.328 4.470 -0.009 0.000 0.220 85 S C 1.394 175.694 174.600 -0.500 0.000 1.031 85 S CA 1.240 59.261 58.200 -0.298 0.000 0.996 85 S CB -0.062 63.008 63.200 -0.216 0.000 0.882 85 S HN 0.228 nan 8.310 nan 0.000 0.445 86 D N 1.880 121.925 120.400 -0.591 0.000 2.123 86 D HA -0.124 4.511 4.640 -0.009 0.000 0.196 86 D C 2.014 177.176 176.300 -1.897 0.000 0.992 86 D CA 1.557 54.845 54.000 -1.187 0.000 0.833 86 D CB -0.449 39.864 40.800 -0.812 0.000 0.954 86 D HN 0.690 nan 8.370 nan 0.000 0.455 87 M N -0.491 118.408 119.600 -1.167 0.000 2.549 87 M HA -0.008 4.466 4.480 -0.009 0.000 0.260 87 M C 1.403 177.334 176.300 -0.616 0.000 1.076 87 M CA 1.162 55.981 55.300 -0.803 0.000 1.090 87 M CB -0.344 32.138 32.600 -0.197 0.000 1.418 87 M HN -0.170 nan 8.290 nan 0.000 0.486 88 K N 0.993 121.017 120.400 -0.627 0.000 2.211 88 K HA -0.108 4.206 4.320 -0.009 0.000 0.203 88 K C 1.535 177.936 176.600 -0.331 0.000 1.050 88 K CA 1.426 57.481 56.287 -0.387 0.000 0.945 88 K CB -0.432 31.889 32.500 -0.299 0.000 0.732 88 K HN 0.766 nan 8.250 nan 0.000 0.451 89 H N -1.964 116.853 119.070 -0.422 0.000 2.505 89 H HA 0.103 4.654 4.556 -0.009 0.000 0.289 89 H C -0.585 174.632 175.328 -0.185 0.000 1.052 89 H CA -0.640 55.243 56.048 -0.275 0.000 1.156 89 H CB 0.071 29.707 29.762 -0.211 0.000 1.507 89 H HN 0.017 nan 8.280 nan 0.000 0.548 90 W N 2.639 123.820 121.300 -0.198 0.000 2.529 90 W HA 0.291 4.945 4.660 -0.010 0.000 0.321 90 W C -1.877 174.385 176.519 -0.429 0.000 1.047 90 W CA -2.854 54.191 57.345 -0.500 0.000 1.216 90 W CB 1.446 30.123 29.460 -1.305 0.000 1.357 90 W HN 0.048 nan 8.180 nan 0.000 0.489 91 P HA -0.044 nan 4.420 nan 0.000 0.231 91 P C 0.178 177.521 177.300 0.072 0.000 1.168 91 P CA 0.616 63.762 63.100 0.077 0.000 0.779 91 P CB 0.104 31.935 31.700 0.218 0.000 0.844 92 F N -1.020 119.001 119.950 0.119 0.000 2.370 92 F HA 0.557 5.078 4.527 -0.010 0.000 0.324 92 F C 0.587 176.431 175.800 0.075 0.000 1.116 92 F CA -2.036 55.997 58.000 0.054 0.000 1.123 92 F CB 0.031 39.006 39.000 -0.040 0.000 1.238 92 F HN -0.340 nan 8.300 nan 0.000 0.536 93 M N 2.655 122.427 119.600 0.287 0.000 2.185 93 M HA 0.489 4.963 4.480 -0.009 0.000 0.357 93 M C -1.478 174.988 176.300 0.276 0.000 1.260 93 M CA -0.474 54.945 55.300 0.198 0.000 1.124 93 M CB 0.965 33.643 32.600 0.129 0.000 1.600 93 M HN 0.553 nan 8.290 nan 0.000 0.467 94 V N 6.280 126.349 119.914 0.258 0.000 2.417 94 V HA 0.553 4.668 4.120 -0.009 0.000 0.291 94 V C -0.289 176.001 176.094 0.326 0.000 1.024 94 V CA -0.715 61.770 62.300 0.308 0.000 0.861 94 V CB 1.362 33.410 31.823 0.375 0.000 0.985 94 V HN 0.741 nan 8.190 nan 0.000 0.436 95 V N 1.624 121.665 119.914 0.212 0.000 2.960 95 V HA 0.707 4.821 4.120 -0.009 0.000 0.315 95 V C -0.388 175.562 176.094 -0.241 0.000 1.087 95 V CA -0.959 61.346 62.300 0.007 0.000 0.982 95 V CB 2.201 33.982 31.823 -0.070 0.000 1.039 95 V HN 0.701 nan 8.190 nan 0.000 0.437 96 N N 2.060 120.321 118.700 -0.732 0.000 2.426 96 N HA 0.290 5.024 4.740 -0.009 0.000 0.257 96 N C -1.271 174.026 175.510 -0.356 0.000 1.002 96 N CA -0.054 52.468 53.050 -0.880 0.000 0.942 96 N CB 1.073 38.731 38.487 -1.381 0.000 1.112 96 N HN 0.919 nan 8.380 nan 0.000 0.499 97 D N 3.131 123.430 120.400 -0.169 0.000 2.472 97 D HA 0.324 4.959 4.640 -0.009 0.000 0.234 97 D C -0.281 176.016 176.300 -0.005 0.000 1.088 97 D CA -0.317 53.637 54.000 -0.076 0.000 0.882 97 D CB 0.388 41.160 40.800 -0.047 0.000 1.037 97 D HN 0.686 nan 8.370 nan 0.000 0.520 98 A N 3.004 125.800 122.820 -0.040 0.000 2.560 98 A HA -0.032 4.283 4.320 -0.009 0.000 0.299 98 A C 1.513 179.105 177.584 0.013 0.000 1.484 98 A CA 1.755 53.784 52.037 -0.012 0.000 0.749 98 A CB -1.878 17.125 19.000 0.006 0.000 1.072 98 A HN 1.442 nan 8.150 nan 0.000 0.426 99 G N -1.937 106.868 108.800 0.009 0.000 2.268 99 G HA2 -0.259 3.695 3.960 -0.009 0.000 0.240 99 G HA3 -0.259 3.695 3.960 -0.009 0.000 0.240 99 G C 0.237 175.217 174.900 0.133 0.000 1.010 99 G CA 0.724 45.866 45.100 0.070 0.000 0.618 99 G HN 1.222 nan 8.290 nan 0.000 0.516 100 R N 1.793 122.371 120.500 0.129 0.000 2.407 100 R HA 0.517 4.852 4.340 -0.009 0.000 0.303 100 R C -2.417 174.034 176.300 0.251 0.000 0.981 100 R CA -1.739 54.478 56.100 0.196 0.000 0.905 100 R CB 1.716 32.144 30.300 0.213 0.000 1.099 100 R HN 0.166 nan 8.270 nan 0.000 0.459 101 P HA 0.137 nan 4.420 nan 0.000 0.279 101 P C -1.245 176.192 177.300 0.228 0.000 1.239 101 P CA -0.244 63.070 63.100 0.357 0.000 0.789 101 P CB 1.076 32.982 31.700 0.343 0.000 0.933 102 K N 1.058 121.531 120.400 0.122 0.000 2.422 102 K HA 0.400 4.715 4.320 -0.009 0.000 0.251 102 K C -0.483 176.130 176.600 0.022 0.000 0.933 102 K CA -1.182 55.091 56.287 -0.024 0.000 0.798 102 K CB 2.551 34.904 32.500 -0.245 0.000 1.238 102 K HN 0.281 nan 8.250 nan 0.000 0.428 103 V N -0.215 119.700 119.914 0.002 0.000 2.530 103 V HA 0.272 4.386 4.120 -0.009 0.000 0.282 103 V C -0.244 175.832 176.094 -0.030 0.000 1.048 103 V CA -0.463 61.845 62.300 0.014 0.000 0.997 103 V CB 1.118 32.856 31.823 -0.142 0.000 0.987 103 V HN 0.835 nan 8.190 nan 0.000 0.477 104 Q N 3.519 123.322 119.800 0.005 0.000 2.322 104 Q HA 0.738 5.072 4.340 -0.009 0.000 0.265 104 Q C -0.899 175.089 176.000 -0.020 0.000 0.985 104 Q CA -0.663 55.104 55.803 -0.060 0.000 0.849 104 Q CB 2.077 30.787 28.738 -0.047 0.000 1.274 104 Q HN 1.122 nan 8.270 nan 0.000 0.449 105 V N 0.053 119.917 119.914 -0.084 0.000 3.160 105 V HA 0.623 4.738 4.120 -0.009 0.000 0.310 105 V C -1.033 175.043 176.094 -0.031 0.000 1.181 105 V CA -1.045 61.230 62.300 -0.041 0.000 1.047 105 V CB 2.173 33.924 31.823 -0.120 0.000 1.068 105 V HN 0.692 nan 8.190 nan 0.000 0.441 106 E N 1.406 121.636 120.200 0.050 0.000 2.216 106 E HA 0.497 4.841 4.350 -0.009 0.000 0.279 106 E C -1.816 174.909 176.600 0.208 0.000 0.997 106 E CA -0.214 56.240 56.400 0.089 0.000 0.817 106 E CB 1.948 31.701 29.700 0.089 0.000 1.096 106 E HN 0.771 nan 8.360 nan 0.000 0.393 107 Y N 1.867 122.185 120.300 0.030 0.000 2.330 107 Y HA 0.145 4.690 4.550 -0.009 0.000 0.324 107 Y C -0.417 175.532 175.900 0.082 0.000 1.093 107 Y CA -1.521 56.643 58.100 0.107 0.000 1.103 107 Y CB 0.620 39.135 38.460 0.091 0.000 1.183 107 Y HN 0.563 nan 8.280 nan 0.000 0.433 108 K N 4.467 124.869 120.400 0.003 0.000 3.071 108 K HA -0.201 4.114 4.320 -0.009 0.000 0.262 108 K C 0.880 177.442 176.600 -0.063 0.000 0.977 108 K CA 1.151 57.365 56.287 -0.122 0.000 0.721 108 K CB -1.537 30.755 32.500 -0.346 0.000 1.293 108 K HN 1.454 nan 8.250 nan 0.000 0.475 109 G N -0.397 108.406 108.800 0.004 0.000 2.148 109 G HA2 -0.325 3.629 3.960 -0.009 0.000 0.254 109 G HA3 -0.325 3.629 3.960 -0.009 0.000 0.254 109 G C -0.244 174.651 174.900 -0.009 0.000 0.981 109 G CA 0.711 45.813 45.100 0.003 0.000 0.670 109 G HN 0.496 nan 8.290 nan 0.000 0.528 110 E N -0.209 119.985 120.200 -0.011 0.000 2.317 110 E HA 0.497 4.841 4.350 -0.009 0.000 0.270 110 E C -0.432 176.159 176.600 -0.015 0.000 0.885 110 E CA -0.654 55.731 56.400 -0.024 0.000 0.760 110 E CB 1.401 31.072 29.700 -0.050 0.000 1.227 110 E HN 0.090 nan 8.360 nan 0.000 0.434 111 T N 3.607 118.137 114.554 -0.039 0.000 2.814 111 T HA 0.215 4.559 4.350 -0.009 0.000 0.297 111 T C -0.240 174.385 174.700 -0.125 0.000 0.956 111 T CA -0.219 61.842 62.100 -0.065 0.000 1.123 111 T CB 0.254 69.084 68.868 -0.065 0.000 0.902 111 T HN 0.085 nan 8.240 nan 0.000 0.528 112 K N 2.126 122.413 120.400 -0.188 0.000 2.426 112 K HA 0.620 4.935 4.320 -0.009 0.000 0.251 112 K C -0.490 175.772 176.600 -0.563 0.000 0.941 112 K CA -0.785 55.268 56.287 -0.389 0.000 0.808 112 K CB 2.350 34.609 32.500 -0.401 0.000 1.265 112 K HN 0.701 nan 8.250 nan 0.000 0.432 113 S N 0.788 116.029 115.700 -0.765 0.000 2.542 113 S HA 0.818 5.282 4.470 -0.009 0.000 0.293 113 S C -0.840 173.150 174.600 -1.017 0.000 1.089 113 S CA -0.768 57.020 58.200 -0.688 0.000 0.961 113 S CB 0.834 63.779 63.200 -0.425 0.000 1.062 113 S HN 0.372 nan 8.310 nan 0.000 0.483 114 F N 0.653 120.421 119.950 -0.304 0.000 2.556 114 F HA 0.495 5.016 4.527 -0.009 0.000 0.314 114 F C -0.596 175.058 175.800 -0.243 0.000 1.106 114 F CA -1.046 56.799 58.000 -0.258 0.000 0.911 114 F CB 1.197 40.095 39.000 -0.170 0.000 1.190 114 F HN 0.571 nan 8.300 nan 0.000 0.448 115 Y N 2.759 123.133 120.300 0.123 0.000 2.426 115 Y HA 0.135 4.679 4.550 -0.009 0.000 0.344 115 Y C -1.402 174.531 175.900 0.055 0.000 1.256 115 Y CA -1.407 56.734 58.100 0.068 0.000 1.451 115 Y CB -0.037 38.451 38.460 0.048 0.000 1.342 115 Y HN 0.386 nan 8.280 nan 0.000 0.600 116 P HA -0.228 nan 4.420 nan 0.000 0.216 116 P C 1.243 178.584 177.300 0.069 0.000 1.153 116 P CA 2.099 65.245 63.100 0.077 0.000 0.858 116 P CB 0.171 31.912 31.700 0.068 0.000 0.789 117 E N 0.541 120.801 120.200 0.099 0.000 2.204 117 E HA -0.207 4.137 4.350 -0.009 0.000 0.194 117 E C 1.566 178.209 176.600 0.073 0.000 0.989 117 E CA 1.271 57.711 56.400 0.067 0.000 0.824 117 E CB -0.889 28.837 29.700 0.043 0.000 0.756 117 E HN 0.377 nan 8.360 nan 0.000 0.477 118 E N 0.832 121.110 120.200 0.130 0.000 2.072 118 E HA -0.079 4.265 4.350 -0.009 0.000 0.190 118 E C 2.349 178.948 176.600 -0.002 0.000 0.982 118 E CA 1.201 57.670 56.400 0.116 0.000 0.803 118 E CB 0.074 29.928 29.700 0.256 0.000 0.755 118 E HN 0.099 nan 8.360 nan 0.000 0.453 119 V N 1.103 120.999 119.914 -0.029 0.000 2.295 119 V HA -0.250 3.865 4.120 -0.009 0.000 0.246 119 V C 2.266 178.298 176.094 -0.103 0.000 1.049 119 V CA 1.899 64.124 62.300 -0.126 0.000 1.024 119 V CB -0.451 31.278 31.823 -0.157 0.000 0.648 119 V HN 0.186 nan 8.190 nan 0.000 0.447 120 S N 0.579 116.248 115.700 -0.053 0.000 2.399 120 S HA -0.184 4.281 4.470 -0.009 0.000 0.231 120 S C 2.243 176.825 174.600 -0.030 0.000 1.022 120 S CA 1.545 59.723 58.200 -0.036 0.000 0.983 120 S CB -0.383 62.816 63.200 -0.001 0.000 0.803 120 S HN 0.830 nan 8.310 nan 0.000 0.480 121 S N 1.867 117.555 115.700 -0.020 0.000 2.399 121 S HA -0.109 4.355 4.470 -0.009 0.000 0.231 121 S C 1.836 176.412 174.600 -0.040 0.000 1.022 121 S CA 1.160 59.350 58.200 -0.016 0.000 0.983 121 S CB -0.515 62.688 63.200 0.006 0.000 0.803 121 S HN 0.452 nan 8.310 nan 0.000 0.480 122 M N 0.837 120.391 119.600 -0.077 0.000 2.132 122 M HA -0.013 4.461 4.480 -0.009 0.000 0.263 122 M C 2.293 178.536 176.300 -0.095 0.000 1.065 122 M CA 1.253 56.488 55.300 -0.109 0.000 1.122 122 M CB -0.582 31.903 32.600 -0.192 0.000 1.365 122 M HN 0.232 nan 8.290 nan 0.000 0.411 123 V N 0.860 120.722 119.914 -0.087 0.000 2.295 123 V HA -0.258 3.856 4.120 -0.009 0.000 0.246 123 V C 2.302 178.373 176.094 -0.038 0.000 1.049 123 V CA 1.659 63.922 62.300 -0.062 0.000 1.024 123 V CB -0.698 31.093 31.823 -0.053 0.000 0.648 123 V HN 0.466 nan 8.190 nan 0.000 0.447 124 L N -0.418 120.788 121.223 -0.029 0.000 2.083 124 L HA -0.185 4.150 4.340 -0.009 0.000 0.209 124 L C 2.653 179.514 176.870 -0.015 0.000 1.083 124 L CA 1.919 56.749 54.840 -0.015 0.000 0.752 124 L CB -1.035 41.019 42.059 -0.008 0.000 0.899 124 L HN 0.356 nan 8.230 nan 0.000 0.433 125 T N -0.544 113.996 114.554 -0.023 0.000 2.684 125 T HA -0.252 4.093 4.350 -0.009 0.000 0.267 125 T C 1.930 176.618 174.700 -0.020 0.000 1.036 125 T CA 1.739 63.827 62.100 -0.020 0.000 1.148 125 T CB -0.132 68.720 68.868 -0.027 0.000 0.863 125 T HN 0.090 nan 8.240 nan 0.000 0.436 126 K N 0.871 121.253 120.400 -0.031 0.000 2.057 126 K HA 0.008 4.322 4.320 -0.009 0.000 0.207 126 K C 2.092 178.686 176.600 -0.011 0.000 1.049 126 K CA 1.306 57.577 56.287 -0.026 0.000 0.931 126 K CB -0.364 32.113 32.500 -0.039 0.000 0.714 126 K HN 0.159 nan 8.250 nan 0.000 0.440 127 M N 0.812 120.407 119.600 -0.009 0.000 2.132 127 M HA -0.065 4.409 4.480 -0.009 0.000 0.263 127 M C 2.068 178.372 176.300 0.006 0.000 1.065 127 M CA 1.562 56.863 55.300 0.001 0.000 1.122 127 M CB -0.989 31.612 32.600 0.002 0.000 1.365 127 M HN 0.199 nan 8.290 nan 0.000 0.411 128 K N 0.804 121.206 120.400 0.004 0.000 2.009 128 K HA -0.198 4.117 4.320 -0.009 0.000 0.210 128 K C 1.802 178.410 176.600 0.014 0.000 1.049 128 K CA 1.780 58.073 56.287 0.009 0.000 0.929 128 K CB -0.007 32.496 32.500 0.004 0.000 0.714 128 K HN 0.394 nan 8.250 nan 0.000 0.440 129 E N 0.412 120.617 120.200 0.009 0.000 2.110 129 E HA -0.170 4.175 4.350 -0.009 0.000 0.193 129 E C 2.110 178.724 176.600 0.023 0.000 0.988 129 E CA 1.211 57.618 56.400 0.012 0.000 0.804 129 E CB -0.099 29.603 29.700 0.003 0.000 0.745 129 E HN 0.362 nan 8.360 nan 0.000 0.458 130 I N 1.219 121.802 120.570 0.021 0.000 2.163 130 I HA -0.313 3.851 4.170 -0.009 0.000 0.243 130 I C 2.562 178.715 176.117 0.059 0.000 1.085 130 I CA 1.144 62.462 61.300 0.029 0.000 1.347 130 I CB -0.308 37.701 38.000 0.014 0.000 1.044 130 I HN 0.101 nan 8.210 nan 0.000 0.408 131 A N 0.269 123.122 122.820 0.055 0.000 1.902 131 A HA -0.233 4.081 4.320 -0.009 0.000 0.217 131 A C 2.196 179.840 177.584 0.101 0.000 1.181 131 A CA 1.752 53.843 52.037 0.089 0.000 0.623 131 A CB -0.616 18.418 19.000 0.058 0.000 0.818 131 A HN 0.457 nan 8.150 nan 0.000 0.443 132 E N -0.286 119.948 120.200 0.057 0.000 2.110 132 E HA -0.104 4.240 4.350 -0.009 0.000 0.193 132 E C 2.301 178.923 176.600 0.037 0.000 0.988 132 E CA 0.881 57.303 56.400 0.035 0.000 0.804 132 E CB -0.291 29.421 29.700 0.020 0.000 0.745 132 E HN 0.624 nan 8.360 nan 0.000 0.458 133 A N 0.775 123.628 122.820 0.055 0.000 1.933 133 A HA -0.221 4.094 4.320 -0.009 0.000 0.218 133 A C 2.032 179.669 177.584 0.089 0.000 1.175 133 A CA 1.448 53.520 52.037 0.058 0.000 0.628 133 A CB -0.632 18.403 19.000 0.058 0.000 0.814 133 A HN 0.414 nan 8.150 nan 0.000 0.444 134 Y N 0.119 120.415 120.300 -0.007 0.000 2.206 134 Y HA 0.041 4.585 4.550 -0.009 0.000 0.292 134 Y C 1.810 177.707 175.900 -0.006 0.000 1.123 134 Y CA 1.545 59.640 58.100 -0.007 0.000 1.142 134 Y CB -0.223 38.231 38.460 -0.010 0.000 1.006 134 Y HN 0.168 nan 8.280 nan 0.000 0.518 135 L N -0.520 120.619 121.223 -0.139 0.000 2.313 135 L HA 0.127 4.461 4.340 -0.009 0.000 0.214 135 L C 1.834 178.610 176.870 -0.156 0.000 1.119 135 L CA 0.852 55.556 54.840 -0.225 0.000 0.809 135 L CB -0.758 41.264 42.059 -0.061 0.000 0.933 135 L HN 0.485 nan 8.230 nan 0.000 0.449 136 G N 0.914 109.660 108.800 -0.091 0.000 2.179 136 G HA2 -0.288 3.666 3.960 -0.009 0.000 0.257 136 G HA3 -0.288 3.666 3.960 -0.009 0.000 0.257 136 G C 0.111 174.985 174.900 -0.043 0.000 1.010 136 G CA 0.417 45.480 45.100 -0.062 0.000 0.736 136 G HN 0.404 nan 8.290 nan 0.000 0.513 137 K N -0.579 119.801 120.400 -0.034 0.000 2.508 137 K HA 0.523 4.837 4.320 -0.009 0.000 0.260 137 K C -0.241 176.353 176.600 -0.009 0.000 0.949 137 K CA -0.796 55.479 56.287 -0.021 0.000 0.834 137 K CB 1.519 34.004 32.500 -0.025 0.000 1.365 137 K HN 0.034 nan 8.250 nan 0.000 0.437 138 T N 1.477 116.028 114.554 -0.005 0.000 2.888 138 T HA 0.124 4.468 4.350 -0.009 0.000 0.301 138 T C -0.168 174.533 174.700 0.002 0.000 1.001 138 T CA -0.266 61.834 62.100 -0.000 0.000 1.147 138 T CB 0.347 69.215 68.868 0.000 0.000 0.931 138 T HN 0.134 nan 8.240 nan 0.000 0.541 139 V N 4.454 124.372 119.914 0.006 0.000 2.370 139 V HA 0.323 4.438 4.120 -0.009 0.000 0.283 139 V C 0.774 176.872 176.094 0.006 0.000 1.023 139 V CA -0.280 62.024 62.300 0.008 0.000 0.857 139 V CB 1.502 33.334 31.823 0.014 0.000 0.985 139 V HN 1.064 nan 8.190 nan 0.000 0.443 140 T N 2.824 117.381 114.554 0.004 0.000 3.125 140 T HA 0.138 4.483 4.350 -0.009 0.000 0.252 140 T C 0.641 175.342 174.700 0.002 0.000 0.981 140 T CA -0.007 62.095 62.100 0.003 0.000 1.069 140 T CB 0.133 69.003 68.868 0.003 0.000 1.091 140 T HN 0.608 nan 8.240 nan 0.000 0.460 141 N N 1.498 120.199 118.700 0.001 0.000 2.514 141 N HA 0.579 5.313 4.740 -0.009 0.000 0.277 141 N C -0.844 174.665 175.510 -0.002 0.000 1.126 141 N CA -0.228 52.821 53.050 -0.001 0.000 0.978 141 N CB 0.930 39.415 38.487 -0.003 0.000 1.106 141 N HN 0.426 nan 8.380 nan 0.000 0.461 142 A N 1.538 124.355 122.820 -0.004 0.000 2.549 142 A HA 0.517 4.832 4.320 -0.009 0.000 0.297 142 A C -1.059 176.519 177.584 -0.010 0.000 1.061 142 A CA -0.612 51.422 52.037 -0.005 0.000 0.690 142 A CB 1.165 20.164 19.000 -0.002 0.000 1.287 142 A HN 0.405 nan 8.150 nan 0.000 0.402 143 V N 1.939 121.845 119.914 -0.014 0.000 2.407 143 V HA 0.489 4.603 4.120 -0.009 0.000 0.278 143 V C -0.225 175.857 176.094 -0.019 0.000 1.037 143 V CA -0.284 62.005 62.300 -0.019 0.000 0.900 143 V CB 1.355 33.161 31.823 -0.027 0.000 0.983 143 V HN 0.666 nan 8.190 nan 0.000 0.459 144 V N 4.299 124.200 119.914 -0.021 0.000 2.555 144 V HA 0.568 4.683 4.120 -0.009 0.000 0.302 144 V C 0.320 176.390 176.094 -0.041 0.000 1.038 144 V CA -0.550 61.736 62.300 -0.023 0.000 0.887 144 V CB 2.265 34.082 31.823 -0.012 0.000 0.991 144 V HN 0.994 nan 8.190 nan 0.000 0.434 145 T N 1.538 116.058 114.554 -0.057 0.000 2.943 145 T HA 0.860 5.205 4.350 -0.009 0.000 0.284 145 T C -0.386 174.224 174.700 -0.150 0.000 1.015 145 T CA -0.631 61.412 62.100 -0.096 0.000 1.042 145 T CB 1.822 70.633 68.868 -0.096 0.000 1.055 145 T HN 1.025 nan 8.240 nan 0.000 0.500 146 V N -2.662 117.112 119.914 -0.234 0.000 3.114 146 V HA 0.746 4.861 4.120 -0.009 0.000 0.308 146 V C -3.289 172.447 176.094 -0.596 0.000 1.168 146 V CA -3.248 58.770 62.300 -0.470 0.000 1.015 146 V CB 1.453 33.069 31.823 -0.347 0.000 1.050 146 V HN 0.695 nan 8.190 nan 0.000 0.433 147 P HA 0.249 nan 4.420 nan 0.000 0.267 147 P C 0.798 177.718 177.300 -0.633 0.000 1.200 147 P CA 0.698 63.289 63.100 -0.847 0.000 0.772 147 P CB 0.914 31.802 31.700 -1.354 0.000 0.855 148 A N 3.151 125.769 122.820 -0.336 0.000 1.978 148 A HA -0.223 4.091 4.320 -0.009 0.000 0.220 148 A C 1.624 179.185 177.584 -0.040 0.000 1.170 148 A CA 1.802 53.758 52.037 -0.135 0.000 0.636 148 A CB -1.704 17.276 19.000 -0.034 0.000 0.810 148 A HN 0.764 nan 8.150 nan 0.000 0.448 149 Y N -3.758 116.575 120.300 0.055 0.000 2.546 149 Y HA 0.437 4.981 4.550 -0.010 0.000 0.287 149 Y C 0.262 176.307 175.900 0.242 0.000 1.158 149 Y CA -1.637 56.533 58.100 0.117 0.000 1.307 149 Y CB -0.717 37.800 38.460 0.094 0.000 1.036 149 Y HN 0.059 nan 8.280 nan 0.000 0.532 150 F N 4.216 123.990 119.950 -0.293 0.000 2.607 150 F HA 0.040 4.561 4.527 -0.009 0.000 0.374 150 F C 0.764 176.550 175.800 -0.024 0.000 1.104 150 F CA -0.848 57.069 58.000 -0.138 0.000 1.296 150 F CB -0.096 38.788 39.000 -0.193 0.000 1.085 150 F HN 0.333 nan 8.300 nan 0.000 0.584 151 N N 1.193 119.933 118.700 0.067 0.000 2.405 151 N HA 0.118 4.852 4.740 -0.009 0.000 0.269 151 N C 0.448 175.967 175.510 0.015 0.000 1.249 151 N CA -0.436 52.637 53.050 0.037 0.000 0.974 151 N CB 0.257 38.749 38.487 0.009 0.000 1.204 151 N HN 0.348 nan 8.380 nan 0.000 0.565 152 D N -0.827 119.580 120.400 0.012 0.000 2.144 152 D HA -0.157 4.478 4.640 -0.009 0.000 0.199 152 D C 1.582 177.874 176.300 -0.013 0.000 0.984 152 D CA 1.152 55.156 54.000 0.007 0.000 0.834 152 D CB -0.448 40.355 40.800 0.007 0.000 0.955 152 D HN 0.559 nan 8.370 nan 0.000 0.465 153 S N -0.016 115.663 115.700 -0.035 0.000 2.359 153 S HA -0.206 4.259 4.470 -0.009 0.000 0.224 153 S C 1.853 176.405 174.600 -0.081 0.000 1.035 153 S CA 1.331 59.499 58.200 -0.053 0.000 1.018 153 S CB -0.046 63.118 63.200 -0.060 0.000 0.876 153 S HN 0.271 nan 8.310 nan 0.000 0.448 154 Q N -0.022 119.688 119.800 -0.150 0.000 2.079 154 Q HA -0.030 4.304 4.340 -0.009 0.000 0.200 154 Q C 2.526 178.515 176.000 -0.019 0.000 0.974 154 Q CA 1.190 56.832 55.803 -0.269 0.000 0.840 154 Q CB -0.140 28.083 28.738 -0.858 0.000 0.898 154 Q HN 0.487 nan 8.270 nan 0.000 0.430 155 R N 0.337 120.872 120.500 0.058 0.000 2.073 155 R HA -0.191 4.143 4.340 -0.009 0.000 0.234 155 R C 2.337 178.666 176.300 0.049 0.000 1.134 155 R CA 1.544 57.705 56.100 0.101 0.000 0.952 155 R CB -0.200 30.144 30.300 0.075 0.000 0.850 155 R HN 0.142 nan 8.270 nan 0.000 0.433 156 Q N 0.677 120.487 119.800 0.016 0.000 2.084 156 Q HA -0.105 4.229 4.340 -0.009 0.000 0.202 156 Q C 1.893 177.893 176.000 -0.000 0.000 0.978 156 Q CA 2.083 57.888 55.803 0.002 0.000 0.844 156 Q CB -0.217 28.514 28.738 -0.011 0.000 0.898 156 Q HN 0.362 nan 8.270 nan 0.000 0.426 157 A N -0.987 121.829 122.820 -0.006 0.000 1.969 157 A HA -0.119 4.196 4.320 -0.009 0.000 0.218 157 A C 2.232 179.829 177.584 0.022 0.000 1.169 157 A CA 1.727 53.760 52.037 -0.007 0.000 0.635 157 A CB -0.792 18.195 19.000 -0.021 0.000 0.810 157 A HN 0.479 nan 8.150 nan 0.000 0.445 158 T N -0.330 114.254 114.554 0.050 0.000 2.737 158 T HA -0.123 4.221 4.350 -0.009 0.000 0.265 158 T C 1.987 176.709 174.700 0.037 0.000 1.038 158 T CA 1.580 63.720 62.100 0.067 0.000 1.144 158 T CB -0.167 68.772 68.868 0.119 0.000 0.866 158 T HN 0.589 nan 8.240 nan 0.000 0.434 159 K N 0.793 121.211 120.400 0.029 0.000 2.063 159 K HA -0.196 4.118 4.320 -0.009 0.000 0.208 159 K C 1.771 178.377 176.600 0.010 0.000 1.048 159 K CA 1.793 58.089 56.287 0.015 0.000 0.928 159 K CB -0.131 32.375 32.500 0.011 0.000 0.713 159 K HN 0.178 nan 8.250 nan 0.000 0.442 160 D N 0.292 120.696 120.400 0.007 0.000 2.117 160 D HA -0.139 4.495 4.640 -0.009 0.000 0.197 160 D C 1.784 178.091 176.300 0.012 0.000 0.987 160 D CA 1.308 55.309 54.000 0.003 0.000 0.829 160 D CB -0.290 40.503 40.800 -0.011 0.000 0.961 160 D HN 0.362 nan 8.370 nan 0.000 0.460 161 A N 0.898 123.728 122.820 0.017 0.000 1.883 161 A HA -0.098 4.216 4.320 -0.009 0.000 0.217 161 A C 2.399 179.991 177.584 0.014 0.000 1.186 161 A CA 2.322 54.371 52.037 0.020 0.000 0.624 161 A CB -1.213 17.800 19.000 0.022 0.000 0.822 161 A HN 0.313 nan 8.150 nan 0.000 0.444 162 G N -1.070 107.737 108.800 0.012 0.000 2.459 162 G HA2 -0.203 3.751 3.960 -0.009 0.000 0.217 162 G HA3 -0.203 3.751 3.960 -0.009 0.000 0.217 162 G C 1.600 176.505 174.900 0.008 0.000 1.183 162 G CA 1.741 46.846 45.100 0.008 0.000 0.776 162 G HN 0.437 nan 8.290 nan 0.000 0.552 163 T N 1.454 116.013 114.554 0.009 0.000 2.665 163 T HA -0.116 4.228 4.350 -0.009 0.000 0.268 163 T C 2.379 177.087 174.700 0.014 0.000 1.035 163 T CA 1.248 63.354 62.100 0.009 0.000 1.151 163 T CB -0.207 68.665 68.868 0.007 0.000 0.862 163 T HN 0.263 nan 8.240 nan 0.000 0.438 164 I N 1.294 121.875 120.570 0.018 0.000 2.286 164 I HA -0.140 4.024 4.170 -0.009 0.000 0.248 164 I C 2.669 178.799 176.117 0.022 0.000 1.115 164 I CA 1.017 62.333 61.300 0.027 0.000 1.392 164 I CB -0.368 37.655 38.000 0.039 0.000 1.065 164 I HN 0.181 nan 8.210 nan 0.000 0.418 165 A N 0.367 123.196 122.820 0.014 0.000 2.239 165 A HA 0.226 4.540 4.320 -0.009 0.000 0.209 165 A C 1.857 179.446 177.584 0.008 0.000 1.171 165 A CA 0.837 52.879 52.037 0.008 0.000 0.768 165 A CB -0.826 18.174 19.000 0.001 0.000 0.790 165 A HN 0.607 nan 8.150 nan 0.000 0.478 166 G N -1.454 107.353 108.800 0.011 0.000 2.136 166 G HA2 -0.216 3.738 3.960 -0.009 0.000 0.242 166 G HA3 -0.216 3.738 3.960 -0.009 0.000 0.242 166 G C 0.025 174.929 174.900 0.007 0.000 0.989 166 G CA 0.338 45.444 45.100 0.010 0.000 0.682 166 G HN 0.453 nan 8.290 nan 0.000 0.522 167 L N 0.484 121.711 121.223 0.006 0.000 2.350 167 L HA 0.361 4.695 4.340 -0.009 0.000 0.275 167 L C 0.822 177.694 176.870 0.004 0.000 1.099 167 L CA -0.723 54.120 54.840 0.004 0.000 0.808 167 L CB 1.252 43.313 42.059 0.003 0.000 1.149 167 L HN 0.266 nan 8.230 nan 0.000 0.442 168 N N 2.145 120.847 118.700 0.002 0.000 2.437 168 N HA 0.167 4.901 4.740 -0.009 0.000 0.243 168 N C -1.087 174.422 175.510 -0.001 0.000 1.041 168 N CA -0.503 52.547 53.050 0.001 0.000 0.940 168 N CB 1.157 39.644 38.487 0.000 0.000 1.133 168 N HN 0.271 nan 8.380 nan 0.000 0.506 169 V N 6.273 126.186 119.914 -0.001 0.000 2.387 169 V HA 0.051 4.166 4.120 -0.009 0.000 0.260 169 V C 1.722 177.814 176.094 -0.004 0.000 1.054 169 V CA -0.194 62.104 62.300 -0.002 0.000 0.967 169 V CB 0.831 32.654 31.823 -0.000 0.000 1.036 169 V HN 0.715 nan 8.190 nan 0.000 0.481 170 L N 3.713 124.931 121.223 -0.007 0.000 2.046 170 L HA 0.043 4.377 4.340 -0.009 0.000 0.208 170 L C 1.307 178.171 176.870 -0.010 0.000 1.077 170 L CA 1.438 56.273 54.840 -0.009 0.000 0.747 170 L CB -0.100 41.951 42.059 -0.014 0.000 0.896 170 L HN 0.602 nan 8.230 nan 0.000 0.432 171 R N -0.732 119.761 120.500 -0.012 0.000 2.664 171 R HA 0.340 4.674 4.340 -0.009 0.000 0.260 171 R C -1.657 174.633 176.300 -0.016 0.000 1.062 171 R CA -0.665 55.427 56.100 -0.013 0.000 0.902 171 R CB 1.639 31.929 30.300 -0.017 0.000 1.258 171 R HN -0.185 nan 8.270 nan 0.000 0.465 172 I N 6.111 126.673 120.570 -0.014 0.000 2.315 172 I HA 0.346 4.511 4.170 -0.009 0.000 0.291 172 I C 0.419 176.515 176.117 -0.035 0.000 1.006 172 I CA -0.407 60.881 61.300 -0.019 0.000 1.265 172 I CB 0.902 38.901 38.000 -0.001 0.000 1.387 172 I HN 0.556 nan 8.210 nan 0.000 0.475 173 I N 4.286 124.821 120.570 -0.057 0.000 2.846 173 I HA 0.575 4.739 4.170 -0.009 0.000 0.307 173 I C -0.257 175.791 176.117 -0.113 0.000 1.053 173 I CA -0.932 60.319 61.300 -0.082 0.000 1.050 173 I CB 2.018 39.963 38.000 -0.092 0.000 1.239 173 I HN 0.263 nan 8.210 nan 0.000 0.439 174 N N 3.235 121.854 118.700 -0.135 0.000 2.513 174 N HA 0.096 4.831 4.740 -0.009 0.000 0.268 174 N C 0.533 175.942 175.510 -0.168 0.000 1.180 174 N CA -0.025 52.930 53.050 -0.160 0.000 0.948 174 N CB 1.322 39.724 38.487 -0.143 0.000 1.083 174 N HN 0.714 nan 8.380 nan 0.000 0.455 175 E N 2.294 122.389 120.200 -0.175 0.000 2.070 175 E HA -0.179 4.165 4.350 -0.009 0.000 0.197 175 E C -0.789 175.749 176.600 -0.103 0.000 1.004 175 E CA 1.299 57.618 56.400 -0.135 0.000 0.805 175 E CB -0.558 29.053 29.700 -0.149 0.000 0.744 175 E HN 0.583 nan 8.360 nan 0.000 0.451 176 P HA -0.124 nan 4.420 nan 0.000 0.217 176 P C 1.209 178.443 177.300 -0.111 0.000 1.150 176 P CA 1.431 64.492 63.100 -0.064 0.000 0.832 176 P CB -0.049 31.628 31.700 -0.040 0.000 0.787 177 T N 0.301 114.721 114.554 -0.224 0.000 2.746 177 T HA -0.082 4.263 4.350 -0.009 0.000 0.267 177 T C 2.086 176.547 174.700 -0.399 0.000 1.039 177 T CA 1.703 63.501 62.100 -0.503 0.000 1.142 177 T CB -0.868 67.632 68.868 -0.613 0.000 0.866 177 T HN 0.082 nan 8.240 nan 0.000 0.444 178 A N 1.628 124.316 122.820 -0.221 0.000 1.892 178 A HA 0.031 4.345 4.320 -0.009 0.000 0.218 178 A C 2.658 180.224 177.584 -0.030 0.000 1.188 178 A CA 2.053 54.024 52.037 -0.110 0.000 0.631 178 A CB -1.196 17.762 19.000 -0.070 0.000 0.822 178 A HN 0.523 nan 8.150 nan 0.000 0.447 179 A N -0.309 122.506 122.820 -0.008 0.000 1.902 179 A HA 0.154 4.469 4.320 -0.009 0.000 0.217 179 A C 2.518 180.197 177.584 0.158 0.000 1.181 179 A CA 2.167 54.250 52.037 0.078 0.000 0.623 179 A CB -1.032 18.021 19.000 0.088 0.000 0.818 179 A HN 1.110 nan 8.150 nan 0.000 0.443 180 A N -0.011 122.877 122.820 0.114 0.000 1.902 180 A HA -0.101 4.214 4.320 -0.009 0.000 0.217 180 A C 2.114 179.857 177.584 0.265 0.000 1.181 180 A CA 1.539 53.711 52.037 0.224 0.000 0.623 180 A CB -0.635 18.557 19.000 0.321 0.000 0.818 180 A HN 0.499 nan 8.150 nan 0.000 0.443 181 I N -0.155 120.515 120.570 0.168 0.000 2.208 181 I HA -0.322 3.842 4.170 -0.009 0.000 0.245 181 I C 2.977 179.181 176.117 0.145 0.000 1.097 181 I CA 1.056 62.461 61.300 0.175 0.000 1.363 181 I CB -0.361 37.682 38.000 0.072 0.000 1.051 181 I HN 0.373 nan 8.210 nan 0.000 0.413 182 A N 0.130 123.007 122.820 0.096 0.000 1.917 182 A HA -0.254 4.060 4.320 -0.009 0.000 0.219 182 A C 1.966 179.414 177.584 -0.226 0.000 1.182 182 A CA 1.744 53.758 52.037 -0.038 0.000 0.633 182 A CB -1.001 17.843 19.000 -0.259 0.000 0.819 182 A HN 0.496 nan 8.150 nan 0.000 0.448 183 Y N -0.601 119.684 120.300 -0.025 0.000 2.490 183 Y HA 0.326 4.872 4.550 -0.006 0.000 0.281 183 Y C 1.793 177.712 175.900 0.032 0.000 1.174 183 Y CA 0.243 58.329 58.100 -0.024 0.000 1.295 183 Y CB -0.204 38.240 38.460 -0.026 0.000 1.062 183 Y HN 0.464 nan 8.280 nan 0.000 0.522 184 G N 0.501 109.403 108.800 0.170 0.000 2.198 184 G HA2 -0.311 3.643 3.960 -0.009 0.000 0.260 184 G HA3 -0.311 3.643 3.960 -0.009 0.000 0.260 184 G C 0.898 175.873 174.900 0.125 0.000 1.025 184 G CA 0.614 45.798 45.100 0.139 0.000 0.769 184 G HN 0.489 nan 8.290 nan 0.000 0.507 185 L N 0.268 121.587 121.223 0.161 0.000 2.291 185 L HA 0.038 4.372 4.340 -0.009 0.000 0.214 185 L C 2.450 179.323 176.870 0.004 0.000 1.120 185 L CA 1.414 56.312 54.840 0.097 0.000 0.799 185 L CB -0.282 41.854 42.059 0.129 0.000 0.925 185 L HN 0.480 nan 8.230 nan 0.000 0.446 186 D N -0.923 119.482 120.400 0.008 0.000 2.355 186 D HA -0.110 4.525 4.640 -0.009 0.000 0.218 186 D C 1.469 177.725 176.300 -0.073 0.000 1.004 186 D CA 0.467 54.380 54.000 -0.145 0.000 0.880 186 D CB 0.034 40.731 40.800 -0.171 0.000 0.911 186 D HN 0.150 nan 8.370 nan 0.000 0.528 187 K N 0.522 120.915 120.400 -0.013 0.000 2.358 187 K HA 0.124 4.438 4.320 -0.009 0.000 0.197 187 K C 0.423 177.016 176.600 -0.012 0.000 1.025 187 K CA -0.093 56.192 56.287 -0.004 0.000 1.104 187 K CB 0.744 33.260 32.500 0.027 0.000 0.855 187 K HN 0.161 nan 8.250 nan 0.000 0.531 188 K N 2.322 122.708 120.400 -0.023 0.000 2.081 188 K HA 0.113 4.428 4.320 -0.009 0.000 0.230 188 K C -0.303 176.265 176.600 -0.053 0.000 1.199 188 K CA -0.087 56.182 56.287 -0.031 0.000 1.130 188 K CB 0.044 32.523 32.500 -0.035 0.000 1.386 188 K HN -0.220 nan 8.250 nan 0.000 0.280 189 V N 2.131 122.021 119.914 -0.040 0.000 2.540 189 V HA 0.160 4.274 4.120 -0.009 0.000 0.297 189 V C 1.153 177.217 176.094 -0.049 0.000 1.024 189 V CA 0.710 62.983 62.300 -0.045 0.000 1.105 189 V CB 0.386 32.191 31.823 -0.030 0.000 0.938 189 V HN 1.029 nan 8.190 nan 0.000 0.482 190 G N 3.561 112.324 108.800 -0.062 0.000 2.491 190 G HA2 0.494 4.448 3.960 -0.009 0.000 0.183 190 G HA3 0.494 4.448 3.960 -0.009 0.000 0.183 190 G C -0.419 174.432 174.900 -0.082 0.000 1.221 190 G CA -0.115 44.947 45.100 -0.064 0.000 0.996 190 G HN 1.060 nan 8.290 nan 0.000 0.474 191 A N -0.118 122.644 122.820 -0.097 0.000 2.346 191 A HA 0.600 4.914 4.320 -0.009 0.000 0.252 191 A C 0.649 178.138 177.584 -0.158 0.000 1.089 191 A CA 0.655 52.630 52.037 -0.103 0.000 0.797 191 A CB 0.178 19.128 19.000 -0.084 0.000 1.047 191 A HN 0.879 nan 8.150 nan 0.000 0.494 192 E N 0.330 120.457 120.200 -0.121 0.000 2.502 192 E HA 0.011 4.356 4.350 -0.009 0.000 0.261 192 E C -0.393 176.079 176.600 -0.213 0.000 0.974 192 E CA 0.470 56.797 56.400 -0.122 0.000 0.936 192 E CB 0.278 29.948 29.700 -0.049 0.000 0.926 192 E HN 0.488 nan 8.360 nan 0.000 0.459 193 R N 3.956 124.339 120.500 -0.195 0.000 2.445 193 R HA 0.290 4.624 4.340 -0.009 0.000 0.308 193 R C -0.799 175.537 176.300 0.060 0.000 0.961 193 R CA -0.679 55.283 56.100 -0.229 0.000 0.862 193 R CB 1.145 31.322 30.300 -0.205 0.000 1.144 193 R HN 0.525 nan 8.270 nan 0.000 0.447 194 N N 1.235 120.150 118.700 0.359 0.000 2.434 194 N HA 0.299 5.034 4.740 -0.009 0.000 0.272 194 N C -1.102 174.512 175.510 0.174 0.000 1.040 194 N CA -0.462 52.728 53.050 0.234 0.000 0.956 194 N CB 1.840 40.444 38.487 0.196 0.000 1.108 194 N HN 0.119 nan 8.380 nan 0.000 0.481 195 V N 2.937 122.923 119.914 0.120 0.000 2.531 195 V HA 0.356 4.470 4.120 -0.009 0.000 0.301 195 V C -0.457 175.683 176.094 0.078 0.000 1.034 195 V CA -0.807 61.544 62.300 0.085 0.000 0.865 195 V CB 1.734 33.623 31.823 0.110 0.000 0.995 195 V HN 0.525 nan 8.190 nan 0.000 0.424 196 L N 5.884 127.131 121.223 0.039 0.000 2.296 196 L HA 0.623 4.957 4.340 -0.009 0.000 0.286 196 L C -0.873 176.037 176.870 0.066 0.000 1.023 196 L CA -0.317 54.567 54.840 0.073 0.000 0.812 196 L CB 0.954 43.082 42.059 0.115 0.000 1.223 196 L HN 0.453 nan 8.230 nan 0.000 0.421 197 I N 5.492 126.116 120.570 0.091 0.000 2.339 197 I HA 0.226 4.390 4.170 -0.009 0.000 0.290 197 I C -0.721 175.492 176.117 0.160 0.000 0.994 197 I CA -0.233 61.127 61.300 0.100 0.000 1.191 197 I CB 1.130 39.166 38.000 0.060 0.000 1.343 197 I HN 0.518 nan 8.210 nan 0.000 0.458 198 F N 6.520 126.501 119.950 0.052 0.000 2.325 198 F HA 0.379 4.902 4.527 -0.007 0.000 0.369 198 F C -0.265 175.635 175.800 0.166 0.000 1.095 198 F CA -0.540 57.539 58.000 0.131 0.000 1.082 198 F CB 0.613 39.703 39.000 0.149 0.000 1.289 198 F HN 0.364 nan 8.300 nan 0.000 0.462 199 D N 6.860 127.268 120.400 0.014 0.000 2.464 199 D HA 0.213 4.848 4.640 -0.009 0.000 0.243 199 D C -1.642 174.743 176.300 0.142 0.000 1.104 199 D CA -0.298 53.751 54.000 0.083 0.000 0.883 199 D CB 1.143 41.960 40.800 0.028 0.000 1.050 199 D HN 0.509 nan 8.370 nan 0.000 0.524 200 L N 4.381 125.714 121.223 0.184 0.000 2.295 200 L HA 0.682 5.016 4.340 -0.009 0.000 0.281 200 L C 0.422 177.389 176.870 0.160 0.000 1.018 200 L CA -0.187 54.767 54.840 0.189 0.000 0.841 200 L CB 1.207 43.331 42.059 0.108 0.000 1.218 200 L HN 0.376 nan 8.230 nan 0.000 0.424 201 G N 2.319 111.201 108.800 0.136 0.000 2.849 201 G HA2 0.423 4.377 3.960 -0.009 0.000 0.174 201 G HA3 0.423 4.377 3.960 -0.009 0.000 0.174 201 G C 0.647 175.605 174.900 0.097 0.000 1.370 201 G CA 0.004 45.172 45.100 0.114 0.000 1.040 201 G HN 0.655 nan 8.290 nan 0.000 0.582 202 G N -1.202 107.670 108.800 0.120 0.000 2.426 202 G HA2 0.328 4.283 3.960 -0.009 0.000 0.214 202 G HA3 0.328 4.283 3.960 -0.009 0.000 0.214 202 G C 1.129 176.067 174.900 0.063 0.000 1.156 202 G CA 1.430 46.606 45.100 0.126 0.000 0.802 202 G HN 1.153 nan 8.290 nan 0.000 0.534 203 G N -0.830 108.012 108.800 0.069 0.000 3.581 203 G HA2 0.402 4.357 3.960 -0.009 0.000 0.248 203 G HA3 0.402 4.357 3.960 -0.009 0.000 0.248 203 G C 0.207 175.118 174.900 0.018 0.000 1.037 203 G CA 0.877 46.000 45.100 0.037 0.000 0.902 203 G HN 0.710 nan 8.290 nan 0.000 0.512 204 T N -2.104 112.482 114.554 0.054 0.000 2.900 204 T HA 0.663 5.007 4.350 -0.009 0.000 0.303 204 T C -1.831 172.963 174.700 0.156 0.000 1.142 204 T CA -0.879 61.268 62.100 0.078 0.000 1.007 204 T CB 2.669 71.585 68.868 0.080 0.000 1.156 204 T HN 0.221 nan 8.240 nan 0.000 0.490 205 F N 1.777 121.701 119.950 -0.043 0.000 2.499 205 F HA 0.616 5.137 4.527 -0.011 0.000 0.333 205 F C -1.653 174.091 175.800 -0.094 0.000 1.138 205 F CA -1.487 56.455 58.000 -0.096 0.000 0.945 205 F CB 1.431 40.367 39.000 -0.108 0.000 1.181 205 F HN 0.626 nan 8.300 nan 0.000 0.435 206 D N 5.939 126.095 120.400 -0.407 0.000 2.593 206 D HA 0.405 5.039 4.640 -0.009 0.000 0.251 206 D C -1.024 174.948 176.300 -0.547 0.000 1.140 206 D CA -0.148 53.608 54.000 -0.407 0.000 0.855 206 D CB 2.898 43.643 40.800 -0.091 0.000 1.267 206 D HN 0.237 nan 8.370 nan 0.000 0.532 207 V N 1.796 121.366 119.914 -0.574 0.000 2.398 207 V HA 0.472 4.587 4.120 -0.009 0.000 0.286 207 V C 0.035 176.050 176.094 -0.132 0.000 1.026 207 V CA -0.335 61.765 62.300 -0.332 0.000 0.868 207 V CB 1.703 33.330 31.823 -0.328 0.000 0.982 207 V HN 0.476 nan 8.190 nan 0.000 0.443 208 S N 5.373 121.051 115.700 -0.037 0.000 2.538 208 S HA 0.696 5.161 4.470 -0.009 0.000 0.288 208 S C -0.650 173.980 174.600 0.051 0.000 1.108 208 S CA -0.477 57.730 58.200 0.010 0.000 0.971 208 S CB 1.720 64.927 63.200 0.011 0.000 1.041 208 S HN 0.529 nan 8.310 nan 0.000 0.483 209 I N 3.389 123.998 120.570 0.064 0.000 2.362 209 I HA 0.423 4.588 4.170 -0.009 0.000 0.289 209 I C -0.892 175.281 176.117 0.094 0.000 0.994 209 I CA -0.549 60.804 61.300 0.087 0.000 1.158 209 I CB 1.067 39.124 38.000 0.095 0.000 1.315 209 I HN 0.335 nan 8.210 nan 0.000 0.451 210 L N 5.357 126.650 121.223 0.117 0.000 2.334 210 L HA 0.617 4.951 4.340 -0.009 0.000 0.273 210 L C 0.151 177.101 176.870 0.134 0.000 1.013 210 L CA -0.726 54.204 54.840 0.151 0.000 0.816 210 L CB 2.101 44.303 42.059 0.238 0.000 1.278 210 L HN 0.549 nan 8.230 nan 0.000 0.431 211 T N -0.487 114.136 114.554 0.115 0.000 2.859 211 T HA 0.761 5.106 4.350 -0.009 0.000 0.281 211 T C -0.492 174.205 174.700 -0.004 0.000 1.005 211 T CA -0.583 61.554 62.100 0.061 0.000 1.025 211 T CB 1.421 70.318 68.868 0.048 0.000 0.977 211 T HN 0.372 nan 8.240 nan 0.000 0.458 212 I N 1.924 122.433 120.570 -0.103 0.000 2.410 212 I HA 0.506 4.671 4.170 -0.009 0.000 0.286 212 I C -0.191 175.813 176.117 -0.189 0.000 1.009 212 I CA -0.716 60.418 61.300 -0.277 0.000 1.111 212 I CB 1.783 39.500 38.000 -0.472 0.000 1.262 212 I HN 0.750 nan 8.210 nan 0.000 0.443 213 E N 5.699 125.804 120.200 -0.158 0.000 2.224 213 E HA 0.270 4.614 4.350 -0.009 0.000 0.265 213 E C -0.943 175.593 176.600 -0.108 0.000 0.878 213 E CA -0.446 55.888 56.400 -0.111 0.000 0.759 213 E CB 1.041 30.703 29.700 -0.063 0.000 1.164 213 E HN 0.566 nan 8.360 nan 0.000 0.414 214 D N 3.606 123.948 120.400 -0.097 0.000 2.751 214 D HA -0.220 4.414 4.640 -0.009 0.000 0.233 214 D C 0.744 176.986 176.300 -0.097 0.000 1.149 214 D CA 1.619 55.572 54.000 -0.079 0.000 0.682 214 D CB -1.409 39.360 40.800 -0.052 0.000 1.068 214 D HN 0.977 nan 8.370 nan 0.000 0.429 215 G N -1.170 107.539 108.800 -0.151 0.000 2.189 215 G HA2 -0.322 3.632 3.960 -0.009 0.000 0.267 215 G HA3 -0.322 3.632 3.960 -0.009 0.000 0.267 215 G C 0.278 175.039 174.900 -0.231 0.000 0.975 215 G CA 0.390 45.374 45.100 -0.193 0.000 0.644 215 G HN 0.493 nan 8.290 nan 0.000 0.537 216 I N 0.924 121.381 120.570 -0.190 0.000 2.331 216 I HA 0.506 4.671 4.170 -0.009 0.000 0.292 216 I C 0.421 176.443 176.117 -0.158 0.000 0.998 216 I CA -1.550 59.686 61.300 -0.106 0.000 1.267 216 I CB 0.314 38.296 38.000 -0.031 0.000 1.386 216 I HN -0.048 nan 8.210 nan 0.000 0.476 217 F N 4.671 124.625 119.950 0.007 0.000 2.384 217 F HA 0.355 4.876 4.527 -0.010 0.000 0.338 217 F C 0.909 176.717 175.800 0.013 0.000 1.103 217 F CA -0.084 57.922 58.000 0.011 0.000 1.157 217 F CB 0.973 39.980 39.000 0.011 0.000 1.167 217 F HN 0.358 nan 8.300 nan 0.000 0.529 218 E N 2.063 122.389 120.200 0.211 0.000 2.275 218 E HA 0.287 4.632 4.350 -0.009 0.000 0.270 218 E C -1.268 175.410 176.600 0.130 0.000 0.882 218 E CA -0.695 55.786 56.400 0.136 0.000 0.758 218 E CB 2.670 32.420 29.700 0.083 0.000 1.195 218 E HN 0.208 nan 8.360 nan 0.000 0.419 219 V N 4.668 124.642 119.914 0.100 0.000 2.427 219 V HA 0.045 4.160 4.120 -0.009 0.000 0.268 219 V C 1.241 177.378 176.094 0.072 0.000 1.046 219 V CA -0.045 62.305 62.300 0.082 0.000 0.970 219 V CB 0.617 32.477 31.823 0.061 0.000 1.001 219 V HN 0.454 nan 8.190 nan 0.000 0.476 220 K N 2.764 123.208 120.400 0.074 0.000 2.166 220 K HA 0.157 4.471 4.320 -0.009 0.000 0.201 220 K C 0.779 177.413 176.600 0.057 0.000 1.052 220 K CA 0.802 57.128 56.287 0.065 0.000 0.969 220 K CB 0.283 32.825 32.500 0.070 0.000 0.761 220 K HN 0.812 nan 8.250 nan 0.000 0.459 221 S N -0.542 115.192 115.700 0.057 0.000 2.552 221 S HA 0.498 4.962 4.470 -0.009 0.000 0.272 221 S C -0.670 173.953 174.600 0.039 0.000 1.150 221 S CA -0.822 57.406 58.200 0.046 0.000 0.849 221 S CB 2.010 65.236 63.200 0.044 0.000 1.113 221 S HN 0.136 nan 8.310 nan 0.000 0.458 222 T N -1.109 113.461 114.554 0.027 0.000 2.909 222 T HA 0.954 5.298 4.350 -0.009 0.000 0.299 222 T C -0.262 174.413 174.700 -0.040 0.000 1.073 222 T CA -0.321 61.784 62.100 0.008 0.000 0.999 222 T CB 1.256 70.163 68.868 0.065 0.000 1.098 222 T HN 2.002 nan 8.240 nan 0.000 0.477 223 A N 0.435 123.192 122.820 -0.105 0.000 2.568 223 A HA 1.084 5.398 4.320 -0.009 0.000 0.291 223 A C 0.162 177.573 177.584 -0.287 0.000 1.159 223 A CA -0.237 51.708 52.037 -0.153 0.000 0.679 223 A CB 1.003 19.937 19.000 -0.111 0.000 1.285 223 A HN 2.388 nan 8.150 nan 0.000 0.428 224 G N -0.848 107.779 108.800 -0.288 0.000 2.302 224 G HA2 0.453 4.408 3.960 -0.009 0.000 0.264 224 G HA3 0.453 4.408 3.960 -0.009 0.000 0.264 224 G C -2.211 172.615 174.900 -0.123 0.000 1.335 224 G CA 0.252 45.093 45.100 -0.432 0.000 0.982 224 G HN 1.295 nan 8.290 nan 0.000 0.473 225 D N -0.278 120.114 120.400 -0.014 0.000 2.616 225 D HA 0.487 5.121 4.640 -0.009 0.000 0.238 225 D C 1.502 177.844 176.300 0.070 0.000 1.354 225 D CA 0.455 54.508 54.000 0.089 0.000 0.970 225 D CB 1.260 42.182 40.800 0.203 0.000 1.369 225 D HN 0.704 nan 8.370 nan 0.000 0.585 226 T N -0.052 114.516 114.554 0.024 0.000 3.098 226 T HA -0.067 4.278 4.350 -0.009 0.000 0.266 226 T C 0.813 175.374 174.700 -0.232 0.000 1.145 226 T CA 0.931 62.994 62.100 -0.061 0.000 1.092 226 T CB -0.169 68.653 68.868 -0.076 0.000 0.908 226 T HN 0.470 nan 8.240 nan 0.000 0.526 227 H N -0.337 118.765 119.070 0.052 0.000 2.562 227 H HA 0.484 5.034 4.556 -0.009 0.000 0.249 227 H C -0.927 174.405 175.328 0.007 0.000 1.195 227 H CA -0.645 55.420 56.048 0.027 0.000 0.938 227 H CB 0.551 30.319 29.762 0.010 0.000 1.891 227 H HN 0.235 nan 8.280 nan 0.000 0.595 228 L N 0.683 121.956 121.223 0.084 0.000 2.381 228 L HA 0.707 5.042 4.340 -0.009 0.000 0.274 228 L C -0.178 176.667 176.870 -0.041 0.000 0.988 228 L CA -0.146 54.706 54.840 0.021 0.000 0.824 228 L CB 1.779 43.887 42.059 0.081 0.000 1.263 228 L HN 0.293 nan 8.230 nan 0.000 0.410 229 G N 1.990 110.656 108.800 -0.224 0.000 2.490 229 G HA2 0.383 4.337 3.960 -0.009 0.000 0.308 229 G HA3 0.383 4.337 3.960 -0.009 0.000 0.308 229 G C 0.290 174.800 174.900 -0.649 0.000 1.286 229 G CA -0.093 44.843 45.100 -0.274 0.000 0.825 229 G HN 0.832 nan 8.290 nan 0.000 0.479 230 G N -0.429 108.173 108.800 -0.330 0.000 2.475 230 G HA2 -0.139 3.816 3.960 -0.009 0.000 0.220 230 G HA3 -0.139 3.816 3.960 -0.009 0.000 0.220 230 G C 1.344 176.125 174.900 -0.198 0.000 1.125 230 G CA 1.919 46.888 45.100 -0.219 0.000 0.755 230 G HN 0.751 nan 8.290 nan 0.000 0.565 231 E N 1.120 121.235 120.200 -0.141 0.000 2.118 231 E HA -0.147 4.197 4.350 -0.009 0.000 0.195 231 E C 1.944 178.486 176.600 -0.098 0.000 0.992 231 E CA 1.662 58.026 56.400 -0.060 0.000 0.804 231 E CB -0.300 29.385 29.700 -0.025 0.000 0.741 231 E HN 0.471 nan 8.360 nan 0.000 0.458 232 D N -0.718 119.528 120.400 -0.257 0.000 2.144 232 D HA -0.146 4.489 4.640 -0.009 0.000 0.199 232 D C 1.646 177.926 176.300 -0.033 0.000 0.984 232 D CA 1.043 54.930 54.000 -0.188 0.000 0.834 232 D CB -0.173 40.474 40.800 -0.255 0.000 0.955 232 D HN 0.304 nan 8.370 nan 0.000 0.465 233 F N 1.983 121.992 119.950 0.098 0.000 2.186 233 F HA -0.074 4.447 4.527 -0.009 0.000 0.299 233 F C 2.161 178.078 175.800 0.194 0.000 1.090 233 F CA 0.408 58.485 58.000 0.129 0.000 1.307 233 F CB -1.044 38.141 39.000 0.307 0.000 1.019 233 F HN -0.172 nan 8.300 nan 0.000 0.489 234 D N 0.336 120.918 120.400 0.303 0.000 2.104 234 D HA -0.168 4.467 4.640 -0.009 0.000 0.194 234 D C 1.916 178.320 176.300 0.173 0.000 0.994 234 D CA 1.218 55.355 54.000 0.227 0.000 0.830 234 D CB -0.603 40.285 40.800 0.147 0.000 0.959 234 D HN 0.168 nan 8.370 nan 0.000 0.452 235 N N 0.700 119.468 118.700 0.114 0.000 2.069 235 N HA -0.118 4.616 4.740 -0.009 0.000 0.191 235 N C 1.775 177.338 175.510 0.088 0.000 1.031 235 N CA 0.732 53.830 53.050 0.080 0.000 0.852 235 N CB -0.154 38.357 38.487 0.040 0.000 1.018 235 N HN 0.137 nan 8.380 nan 0.000 0.423 236 R N 0.630 121.184 120.500 0.090 0.000 2.091 236 R HA -0.000 4.334 4.340 -0.009 0.000 0.238 236 R C 2.214 178.556 176.300 0.070 0.000 1.136 236 R CA 0.966 57.096 56.100 0.049 0.000 0.959 236 R CB -0.638 29.657 30.300 -0.008 0.000 0.856 236 R HN 0.418 nan 8.270 nan 0.000 0.437 237 M N -0.060 119.623 119.600 0.137 0.000 2.132 237 M HA -0.120 4.355 4.480 -0.009 0.000 0.263 237 M C 2.382 178.815 176.300 0.223 0.000 1.065 237 M CA 1.249 56.639 55.300 0.150 0.000 1.122 237 M CB -0.355 32.416 32.600 0.285 0.000 1.365 237 M HN -0.133 nan 8.290 nan 0.000 0.411 238 V N 1.315 121.367 119.914 0.229 0.000 2.287 238 V HA -0.310 3.805 4.120 -0.009 0.000 0.248 238 V C 1.743 177.933 176.094 0.159 0.000 1.053 238 V CA 2.262 64.694 62.300 0.221 0.000 1.027 238 V CB -1.036 30.870 31.823 0.139 0.000 0.646 238 V HN 0.540 nan 8.190 nan 0.000 0.447 239 N N -0.732 118.030 118.700 0.104 0.000 2.104 239 N HA -0.256 4.478 4.740 -0.009 0.000 0.190 239 N C 1.878 177.426 175.510 0.064 0.000 1.024 239 N CA 1.455 54.543 53.050 0.064 0.000 0.853 239 N CB -0.312 38.200 38.487 0.042 0.000 1.008 239 N HN 0.680 nan 8.380 nan 0.000 0.424 240 H N 0.295 119.333 119.070 -0.054 0.000 2.289 240 H HA -0.131 4.420 4.556 -0.009 0.000 0.296 240 H C 1.483 176.763 175.328 -0.080 0.000 1.091 240 H CA 1.851 57.811 56.048 -0.147 0.000 1.274 240 H CB -0.245 29.323 29.762 -0.324 0.000 1.364 240 H HN 0.146 nan 8.280 nan 0.000 0.490 241 F N -0.116 119.865 119.950 0.053 0.000 2.259 241 F HA 0.015 4.536 4.527 -0.009 0.000 0.298 241 F C 2.467 178.246 175.800 -0.036 0.000 1.088 241 F CA 0.666 58.702 58.000 0.060 0.000 1.358 241 F CB -0.444 38.723 39.000 0.279 0.000 1.040 241 F HN 0.217 nan 8.300 nan 0.000 0.505 242 I N -0.265 120.371 120.570 0.110 0.000 2.226 242 I HA -0.326 3.838 4.170 -0.009 0.000 0.245 242 I C 2.605 178.738 176.117 0.026 0.000 1.100 242 I CA 1.302 62.600 61.300 -0.002 0.000 1.374 242 I CB -0.661 37.321 38.000 -0.029 0.000 1.057 242 I HN 0.091 nan 8.210 nan 0.000 0.413 243 A N 0.154 122.980 122.820 0.010 0.000 1.902 243 A HA -0.266 4.048 4.320 -0.009 0.000 0.217 243 A C 2.286 179.875 177.584 0.008 0.000 1.181 243 A CA 1.882 53.918 52.037 -0.003 0.000 0.623 243 A CB -0.642 18.343 19.000 -0.026 0.000 0.818 243 A HN 0.500 nan 8.150 nan 0.000 0.443 244 E N -1.237 118.966 120.200 0.004 0.000 2.058 244 E HA -0.235 4.109 4.350 -0.009 0.000 0.194 244 E C 1.777 178.455 176.600 0.130 0.000 0.997 244 E CA 1.501 57.947 56.400 0.077 0.000 0.801 244 E CB -0.300 29.524 29.700 0.207 0.000 0.746 244 E HN 0.588 nan 8.360 nan 0.000 0.450 245 F N 1.327 121.263 119.950 -0.023 0.000 2.171 245 F HA -0.137 4.384 4.527 -0.010 0.000 0.300 245 F C 2.353 178.146 175.800 -0.011 0.000 1.090 245 F CA 1.670 59.632 58.000 -0.064 0.000 1.293 245 F CB 0.012 38.814 39.000 -0.330 0.000 1.013 245 F HN -0.088 nan 8.300 nan 0.000 0.486 246 K N 0.022 120.509 120.400 0.145 0.000 2.026 246 K HA -0.180 4.135 4.320 -0.009 0.000 0.208 246 K C 2.306 178.903 176.600 -0.005 0.000 1.048 246 K CA 1.416 57.745 56.287 0.070 0.000 0.929 246 K CB -0.096 32.431 32.500 0.044 0.000 0.713 246 K HN 0.193 nan 8.250 nan 0.000 0.439 247 R N 0.344 120.831 120.500 -0.021 0.000 2.081 247 R HA -0.145 4.190 4.340 -0.009 0.000 0.235 247 R C 2.399 178.634 176.300 -0.108 0.000 1.131 247 R CA 1.530 57.602 56.100 -0.047 0.000 0.960 247 R CB -0.136 30.145 30.300 -0.032 0.000 0.856 247 R HN 0.160 nan 8.270 nan 0.000 0.436 248 K N -0.294 119.986 120.400 -0.201 0.000 2.076 248 K HA -0.103 4.212 4.320 -0.009 0.000 0.204 248 K C 1.060 177.353 176.600 -0.512 0.000 1.051 248 K CA 1.358 57.407 56.287 -0.397 0.000 0.949 248 K CB 0.179 32.341 32.500 -0.563 0.000 0.726 248 K HN 0.308 nan 8.250 nan 0.000 0.443 249 H N -1.006 117.907 119.070 -0.263 0.000 2.827 249 H HA 0.228 4.778 4.556 -0.009 0.000 0.269 249 H C -0.408 174.858 175.328 -0.103 0.000 1.031 249 H CA -0.232 55.663 56.048 -0.256 0.000 1.202 249 H CB 0.929 30.348 29.762 -0.571 0.000 1.511 249 H HN -0.020 nan 8.280 nan 0.000 0.517 250 K N 0.718 121.125 120.400 0.012 0.000 3.069 250 K HA -0.184 4.131 4.320 -0.009 0.000 0.267 250 K C -0.977 175.680 176.600 0.096 0.000 1.082 250 K CA 0.551 56.864 56.287 0.043 0.000 0.782 250 K CB -1.300 31.220 32.500 0.033 0.000 1.230 250 K HN 0.373 nan 8.250 nan 0.000 0.488 251 K N 0.043 120.530 120.400 0.146 0.000 2.422 251 K HA 0.317 4.631 4.320 -0.009 0.000 0.251 251 K C -1.225 175.444 176.600 0.116 0.000 0.933 251 K CA -1.087 55.317 56.287 0.194 0.000 0.798 251 K CB 1.935 34.660 32.500 0.374 0.000 1.238 251 K HN -0.002 nan 8.250 nan 0.000 0.428 252 D N 3.313 123.694 120.400 -0.033 0.000 2.349 252 D HA 0.168 4.802 4.640 -0.009 0.000 0.232 252 D C 0.636 176.672 176.300 -0.440 0.000 1.071 252 D CA -0.603 53.310 54.000 -0.144 0.000 0.832 252 D CB 0.963 41.727 40.800 -0.060 0.000 1.086 252 D HN 0.604 nan 8.370 nan 0.000 0.504 253 I N 0.752 120.941 120.570 -0.635 0.000 3.684 253 I HA 0.040 4.204 4.170 -0.009 0.000 0.304 253 I C 1.216 177.104 176.117 -0.382 0.000 1.278 253 I CA -0.168 60.568 61.300 -0.940 0.000 1.272 253 I CB 0.161 37.559 38.000 -1.003 0.000 1.029 253 I HN 0.024 nan 8.210 nan 0.000 0.458 254 S N 1.721 117.283 115.700 -0.230 0.000 2.402 254 S HA -0.139 4.325 4.470 -0.009 0.000 0.233 254 S C 1.608 176.178 174.600 -0.050 0.000 1.030 254 S CA 1.632 59.767 58.200 -0.109 0.000 1.003 254 S CB -0.253 62.907 63.200 -0.068 0.000 0.813 254 S HN 0.582 nan 8.310 nan 0.000 0.477 255 E N 0.938 121.123 120.200 -0.024 0.000 2.474 255 E HA 0.142 4.486 4.350 -0.009 0.000 0.195 255 E C 0.156 176.788 176.600 0.053 0.000 1.039 255 E CA -0.052 56.361 56.400 0.023 0.000 0.881 255 E CB -0.214 29.509 29.700 0.038 0.000 0.970 255 E HN 0.272 nan 8.360 nan 0.000 0.486 256 N N 1.717 120.455 118.700 0.064 0.000 2.589 256 N HA 0.040 4.774 4.740 -0.009 0.000 0.232 256 N C 0.609 176.146 175.510 0.045 0.000 1.015 256 N CA -0.080 53.027 53.050 0.096 0.000 0.931 256 N CB 0.849 39.470 38.487 0.223 0.000 1.150 256 N HN -0.300 nan 8.380 nan 0.000 0.512 257 K N 2.181 122.606 120.400 0.042 0.000 2.063 257 K HA -0.091 4.223 4.320 -0.009 0.000 0.208 257 K C 1.781 178.398 176.600 0.028 0.000 1.048 257 K CA 1.117 57.426 56.287 0.035 0.000 0.928 257 K CB -0.068 32.461 32.500 0.048 0.000 0.713 257 K HN 0.492 nan 8.250 nan 0.000 0.442 258 R N 0.060 120.578 120.500 0.030 0.000 2.073 258 R HA -0.085 4.250 4.340 -0.009 0.000 0.234 258 R C 2.074 178.378 176.300 0.007 0.000 1.134 258 R CA 1.470 57.582 56.100 0.020 0.000 0.952 258 R CB -0.268 30.044 30.300 0.020 0.000 0.850 258 R HN 0.214 nan 8.270 nan 0.000 0.433 259 A N 0.292 123.118 122.820 0.011 0.000 1.877 259 A HA -0.118 4.197 4.320 -0.009 0.000 0.216 259 A C 2.266 179.812 177.584 -0.063 0.000 1.186 259 A CA 1.683 53.707 52.037 -0.022 0.000 0.620 259 A CB -0.639 18.369 19.000 0.013 0.000 0.822 259 A HN 0.232 nan 8.150 nan 0.000 0.443 260 V N 0.362 120.245 119.914 -0.052 0.000 2.343 260 V HA -0.244 3.871 4.120 -0.009 0.000 0.247 260 V C 2.712 178.796 176.094 -0.017 0.000 1.051 260 V CA 2.342 64.614 62.300 -0.048 0.000 1.036 260 V CB -0.878 30.927 31.823 -0.030 0.000 0.654 260 V HN 0.657 nan 8.190 nan 0.000 0.451 261 R N 0.958 121.455 120.500 -0.006 0.000 2.075 261 R HA -0.097 4.238 4.340 -0.009 0.000 0.232 261 R C 2.296 178.591 176.300 -0.008 0.000 1.126 261 R CA 1.621 57.720 56.100 -0.001 0.000 0.963 261 R CB -0.686 29.617 30.300 0.005 0.000 0.858 261 R HN 0.453 nan 8.270 nan 0.000 0.435 262 R N -0.104 120.387 120.500 -0.015 0.000 2.081 262 R HA -0.124 4.211 4.340 -0.009 0.000 0.235 262 R C 2.208 178.497 176.300 -0.018 0.000 1.131 262 R CA 1.522 57.610 56.100 -0.019 0.000 0.960 262 R CB -0.659 29.628 30.300 -0.022 0.000 0.856 262 R HN 0.189 nan 8.270 nan 0.000 0.436 263 L N 1.228 122.438 121.223 -0.022 0.000 2.046 263 L HA -0.154 4.180 4.340 -0.009 0.000 0.208 263 L C 2.430 179.328 176.870 0.046 0.000 1.077 263 L CA 1.716 56.556 54.840 0.001 0.000 0.747 263 L CB -0.455 41.588 42.059 -0.026 0.000 0.896 263 L HN 0.010 nan 8.230 nan 0.000 0.432 264 R N -1.196 119.329 120.500 0.041 0.000 2.083 264 R HA -0.178 4.157 4.340 -0.009 0.000 0.237 264 R C 2.052 178.380 176.300 0.046 0.000 1.137 264 R CA 2.171 58.307 56.100 0.059 0.000 0.951 264 R CB -0.546 29.777 30.300 0.039 0.000 0.851 264 R HN 0.427 nan 8.270 nan 0.000 0.434 265 T N 0.646 115.209 114.554 0.016 0.000 2.684 265 T HA -0.173 4.172 4.350 -0.009 0.000 0.267 265 T C 1.818 176.521 174.700 0.004 0.000 1.036 265 T CA 1.539 63.641 62.100 0.002 0.000 1.148 265 T CB -0.382 68.476 68.868 -0.017 0.000 0.863 265 T HN 0.504 nan 8.240 nan 0.000 0.436 266 A N 0.466 123.285 122.820 -0.002 0.000 1.902 266 A HA -0.134 4.181 4.320 -0.009 0.000 0.217 266 A C 2.721 180.317 177.584 0.019 0.000 1.181 266 A CA 1.603 53.628 52.037 -0.020 0.000 0.623 266 A CB -1.292 17.673 19.000 -0.058 0.000 0.818 266 A HN 0.645 nan 8.150 nan 0.000 0.443 267 C N -1.124 118.227 119.300 0.086 0.000 2.446 267 C HA -0.060 4.394 4.460 -0.009 0.000 0.277 267 C C 2.641 177.690 174.990 0.098 0.000 1.275 267 C CA 1.100 60.217 59.018 0.164 0.000 1.727 267 C CB -1.133 26.759 27.740 0.254 0.000 2.010 267 C HN 0.757 nan 8.230 nan 0.000 0.486 268 E N 0.709 120.954 120.200 0.076 0.000 2.085 268 E HA -0.259 4.086 4.350 -0.009 0.000 0.194 268 E C 2.448 179.052 176.600 0.006 0.000 0.994 268 E CA 1.108 57.540 56.400 0.053 0.000 0.801 268 E CB -0.197 29.536 29.700 0.054 0.000 0.743 268 E HN 0.539 nan 8.360 nan 0.000 0.453 269 R N 0.049 120.546 120.500 -0.005 0.000 2.073 269 R HA -0.145 4.190 4.340 -0.009 0.000 0.234 269 R C 2.259 178.530 176.300 -0.048 0.000 1.134 269 R CA 1.383 57.466 56.100 -0.029 0.000 0.952 269 R CB -0.313 29.970 30.300 -0.029 0.000 0.850 269 R HN 0.173 nan 8.270 nan 0.000 0.433 270 A N 1.556 124.353 122.820 -0.040 0.000 1.908 270 A HA -0.228 4.086 4.320 -0.009 0.000 0.218 270 A C 2.115 179.607 177.584 -0.153 0.000 1.181 270 A CA 1.760 53.761 52.037 -0.059 0.000 0.627 270 A CB -0.608 18.395 19.000 0.006 0.000 0.818 270 A HN 0.454 nan 8.150 nan 0.000 0.445 271 K N -0.304 119.978 120.400 -0.198 0.000 2.044 271 K HA -0.228 4.087 4.320 -0.009 0.000 0.210 271 K C 2.266 178.697 176.600 -0.281 0.000 1.049 271 K CA 1.789 57.822 56.287 -0.422 0.000 0.927 271 K CB -0.240 32.120 32.500 -0.234 0.000 0.713 271 K HN 0.480 nan 8.250 nan 0.000 0.443 272 R N -0.266 120.152 120.500 -0.137 0.000 2.081 272 R HA -0.083 4.251 4.340 -0.009 0.000 0.235 272 R C 2.413 178.655 176.300 -0.096 0.000 1.131 272 R CA 1.888 57.931 56.100 -0.094 0.000 0.960 272 R CB -0.517 29.743 30.300 -0.068 0.000 0.856 272 R HN 0.281 nan 8.270 nan 0.000 0.436 273 T N 1.769 116.264 114.554 -0.097 0.000 2.788 273 T HA -0.067 4.277 4.350 -0.009 0.000 0.268 273 T C 1.753 176.402 174.700 -0.085 0.000 1.044 273 T CA 0.966 63.020 62.100 -0.076 0.000 1.139 273 T CB -0.105 68.725 68.868 -0.063 0.000 0.867 273 T HN 0.154 nan 8.240 nan 0.000 0.454 274 L N 1.047 122.186 121.223 -0.139 0.000 2.456 274 L HA -0.021 4.313 4.340 -0.009 0.000 0.224 274 L C 2.448 179.269 176.870 -0.083 0.000 1.148 274 L CA 0.499 55.260 54.840 -0.131 0.000 0.825 274 L CB -0.431 41.474 42.059 -0.257 0.000 0.937 274 L HN 0.218 nan 8.230 nan 0.000 0.450 275 S N -0.821 114.830 115.700 -0.082 0.000 2.489 275 S HA -0.069 4.395 4.470 -0.009 0.000 0.228 275 S C 1.868 176.450 174.600 -0.030 0.000 0.995 275 S CA 1.202 59.377 58.200 -0.043 0.000 0.934 275 S CB 0.091 63.268 63.200 -0.039 0.000 0.771 275 S HN 0.627 nan 8.310 nan 0.000 0.522 276 S N -1.057 114.624 115.700 -0.032 0.000 2.632 276 S HA 0.368 4.832 4.470 -0.009 0.000 0.237 276 S C 0.308 174.897 174.600 -0.018 0.000 1.037 276 S CA -0.442 57.745 58.200 -0.023 0.000 1.009 276 S CB 0.522 63.708 63.200 -0.023 0.000 0.974 276 S HN 0.153 nan 8.310 nan 0.000 0.544 277 S N 1.054 116.742 115.700 -0.020 0.000 2.595 277 S HA 0.545 5.010 4.470 -0.009 0.000 0.281 277 S C 0.614 175.211 174.600 -0.006 0.000 1.117 277 S CA 0.089 58.281 58.200 -0.013 0.000 0.873 277 S CB 1.665 64.855 63.200 -0.016 0.000 1.108 277 S HN 0.383 nan 8.310 nan 0.000 0.477 278 T N 0.177 114.733 114.554 0.003 0.000 3.129 278 T HA 0.277 4.622 4.350 -0.009 0.000 0.251 278 T C 0.255 174.967 174.700 0.020 0.000 1.117 278 T CA 0.282 62.391 62.100 0.015 0.000 1.034 278 T CB -0.428 68.450 68.868 0.016 0.000 0.968 278 T HN 0.703 nan 8.240 nan 0.000 0.526 279 Q N -0.085 119.722 119.800 0.011 0.000 2.534 279 Q HA 0.772 5.106 4.340 -0.009 0.000 0.290 279 Q C -1.814 174.188 176.000 0.005 0.000 0.991 279 Q CA -1.173 54.641 55.803 0.018 0.000 0.783 279 Q CB 1.391 30.144 28.738 0.025 0.000 1.470 279 Q HN 0.233 nan 8.270 nan 0.000 0.406 280 A N 0.799 123.627 122.820 0.014 0.000 2.520 280 A HA 0.803 5.118 4.320 -0.009 0.000 0.298 280 A C -1.075 176.512 177.584 0.004 0.000 1.051 280 A CA -0.721 51.314 52.037 -0.002 0.000 0.690 280 A CB 2.118 21.105 19.000 -0.021 0.000 1.281 280 A HN 0.625 nan 8.150 nan 0.000 0.402 281 S N 1.393 117.079 115.700 -0.024 0.000 2.554 281 S HA 0.622 5.086 4.470 -0.009 0.000 0.278 281 S C -0.258 174.273 174.600 -0.115 0.000 1.242 281 S CA -0.404 57.764 58.200 -0.054 0.000 1.051 281 S CB 0.609 63.785 63.200 -0.040 0.000 0.986 281 S HN 0.491 nan 8.310 nan 0.000 0.502 282 I N 2.912 123.355 120.570 -0.211 0.000 2.378 282 I HA 0.389 4.553 4.170 -0.009 0.000 0.291 282 I C -0.117 175.728 176.117 -0.454 0.000 0.992 282 I CA -0.259 60.842 61.300 -0.332 0.000 1.154 282 I CB 1.415 39.092 38.000 -0.539 0.000 1.315 282 I HN 0.692 nan 8.210 nan 0.000 0.448 283 E N 7.733 127.642 120.200 -0.486 0.000 2.373 283 E HA 0.516 4.861 4.350 -0.009 0.000 0.251 283 E C -1.094 175.109 176.600 -0.663 0.000 0.923 283 E CA -0.291 55.559 56.400 -0.917 0.000 0.798 283 E CB 2.373 31.699 29.700 -0.623 0.000 1.303 283 E HN 0.435 nan 8.360 nan 0.000 0.412 284 I N 2.060 122.255 120.570 -0.625 0.000 2.468 284 I HA 0.236 4.401 4.170 -0.009 0.000 0.285 284 I C -0.607 175.512 176.117 0.004 0.000 1.039 284 I CA -0.990 60.196 61.300 -0.191 0.000 1.074 284 I CB 1.692 39.674 38.000 -0.031 0.000 1.228 284 I HN 0.246 nan 8.210 nan 0.000 0.436 285 D N 4.409 124.865 120.400 0.093 0.000 2.390 285 D HA 0.037 4.671 4.640 -0.009 0.000 0.249 285 D C 0.746 177.123 176.300 0.127 0.000 1.144 285 D CA 0.595 54.712 54.000 0.195 0.000 0.880 285 D CB 1.344 42.239 40.800 0.159 0.000 1.182 285 D HN 0.638 nan 8.370 nan 0.000 0.451 286 S N 1.564 117.350 115.700 0.143 0.000 3.608 286 S HA -0.216 4.249 4.470 -0.009 0.000 0.382 286 S C 0.962 175.607 174.600 0.074 0.000 0.945 286 S CA -0.001 58.256 58.200 0.094 0.000 1.256 286 S CB -1.031 62.202 63.200 0.056 0.000 0.913 286 S HN 0.473 nan 8.310 nan 0.000 0.518 287 L N 1.471 122.755 121.223 0.102 0.000 2.046 287 L HA 0.301 4.635 4.340 -0.009 0.000 0.208 287 L C 0.447 177.337 176.870 0.033 0.000 1.077 287 L CA 2.151 57.005 54.840 0.023 0.000 0.747 287 L CB -0.069 41.961 42.059 -0.050 0.000 0.896 287 L HN 0.783 nan 8.230 nan 0.000 0.432 288 Y N -0.316 119.925 120.300 -0.098 0.000 2.399 288 Y HA 0.277 4.821 4.550 -0.009 0.000 0.327 288 Y C -0.081 175.830 175.900 0.019 0.000 1.111 288 Y CA -1.383 56.658 58.100 -0.098 0.000 1.047 288 Y CB 0.798 39.093 38.460 -0.276 0.000 1.259 288 Y HN 0.305 nan 8.280 nan 0.000 0.434 289 E N 3.924 123.896 120.200 -0.381 0.000 2.328 289 E HA -0.280 4.065 4.350 -0.009 0.000 0.233 289 E C 1.049 177.609 176.600 -0.067 0.000 1.219 289 E CA 1.135 57.381 56.400 -0.256 0.000 0.717 289 E CB -1.261 28.266 29.700 -0.288 0.000 1.210 289 E HN 1.290 nan 8.360 nan 0.000 0.381 290 G N -0.378 108.403 108.800 -0.032 0.000 2.162 290 G HA2 -0.330 3.624 3.960 -0.009 0.000 0.260 290 G HA3 -0.330 3.624 3.960 -0.009 0.000 0.260 290 G C 0.283 175.211 174.900 0.047 0.000 0.976 290 G CA 0.357 45.463 45.100 0.010 0.000 0.655 290 G HN 0.411 nan 8.290 nan 0.000 0.533 291 I N 1.891 122.511 120.570 0.083 0.000 2.325 291 I HA 0.275 4.439 4.170 -0.009 0.000 0.291 291 I C -0.123 176.114 176.117 0.199 0.000 1.019 291 I CA -0.896 60.457 61.300 0.088 0.000 1.302 291 I CB 0.815 38.811 38.000 -0.006 0.000 1.401 291 I HN -0.065 nan 8.210 nan 0.000 0.485 292 D N 5.559 126.087 120.400 0.213 0.000 2.362 292 D HA 0.125 4.759 4.640 -0.009 0.000 0.242 292 D C -0.713 175.894 176.300 0.513 0.000 1.132 292 D CA 0.364 54.573 54.000 0.348 0.000 0.907 292 D CB 1.066 42.074 40.800 0.347 0.000 1.195 292 D HN 0.214 nan 8.370 nan 0.000 0.429 293 F N 2.647 122.776 119.950 0.297 0.000 2.532 293 F HA 0.256 4.777 4.527 -0.009 0.000 0.365 293 F C -1.655 174.184 175.800 0.064 0.000 1.112 293 F CA -0.860 57.287 58.000 0.244 0.000 1.082 293 F CB 0.248 39.369 39.000 0.202 0.000 1.319 293 F HN 0.116 nan 8.300 nan 0.000 0.457 294 Y N 3.649 123.839 120.300 -0.184 0.000 2.328 294 Y HA 0.592 5.137 4.550 -0.009 0.000 0.333 294 Y C 0.516 176.193 175.900 -0.371 0.000 0.958 294 Y CA -0.437 57.516 58.100 -0.245 0.000 1.167 294 Y CB 1.910 40.315 38.460 -0.092 0.000 1.151 294 Y HN 0.577 nan 8.280 nan 0.000 0.470 295 T N 1.050 115.369 114.554 -0.390 0.000 2.612 295 T HA 0.775 5.119 4.350 -0.009 0.000 0.296 295 T C -1.108 173.494 174.700 -0.164 0.000 1.148 295 T CA -0.281 61.638 62.100 -0.302 0.000 1.077 295 T CB 0.943 69.511 68.868 -0.500 0.000 1.591 295 T HN 0.562 nan 8.240 nan 0.000 0.479 296 S N -0.029 115.662 115.700 -0.016 0.000 2.656 296 S HA 0.841 5.306 4.470 -0.009 0.000 0.273 296 S C -1.549 173.191 174.600 0.233 0.000 1.168 296 S CA -0.797 57.444 58.200 0.068 0.000 0.817 296 S CB 1.455 64.684 63.200 0.049 0.000 1.146 296 S HN 0.983 nan 8.310 nan 0.000 0.475 297 I N 1.416 122.110 120.570 0.207 0.000 2.752 297 I HA 0.545 4.710 4.170 -0.009 0.000 0.295 297 I C -0.548 175.637 176.117 0.112 0.000 1.219 297 I CA -0.391 61.035 61.300 0.210 0.000 1.030 297 I CB 2.317 40.495 38.000 0.296 0.000 1.259 297 I HN 1.091 nan 8.210 nan 0.000 0.423 298 T N 2.751 117.358 114.554 0.087 0.000 2.899 298 T HA 0.337 4.682 4.350 -0.009 0.000 0.284 298 T C 1.060 175.813 174.700 0.088 0.000 1.004 298 T CA -0.471 61.669 62.100 0.067 0.000 1.043 298 T CB 1.703 70.602 68.868 0.053 0.000 1.013 298 T HN 0.822 nan 8.240 nan 0.000 0.518 299 R N 0.846 121.395 120.500 0.083 0.000 2.091 299 R HA -0.112 4.223 4.340 -0.009 0.000 0.238 299 R C 2.495 178.884 176.300 0.148 0.000 1.136 299 R CA 1.619 57.800 56.100 0.134 0.000 0.959 299 R CB -1.068 29.287 30.300 0.093 0.000 0.856 299 R HN 0.849 nan 8.270 nan 0.000 0.437 300 A N 1.142 124.009 122.820 0.078 0.000 1.917 300 A HA -0.246 4.068 4.320 -0.009 0.000 0.219 300 A C 2.175 179.766 177.584 0.013 0.000 1.182 300 A CA 1.837 53.899 52.037 0.042 0.000 0.633 300 A CB -0.587 18.427 19.000 0.022 0.000 0.819 300 A HN 0.331 nan 8.150 nan 0.000 0.448 301 R N -0.985 119.522 120.500 0.012 0.000 2.075 301 R HA -0.097 4.237 4.340 -0.009 0.000 0.232 301 R C 1.761 178.005 176.300 -0.094 0.000 1.126 301 R CA 1.828 57.891 56.100 -0.063 0.000 0.963 301 R CB -1.109 29.142 30.300 -0.083 0.000 0.858 301 R HN 0.486 nan 8.270 nan 0.000 0.435 302 F N 1.604 121.471 119.950 -0.138 0.000 2.095 302 F HA -0.154 4.367 4.527 -0.010 0.000 0.298 302 F C 1.661 177.384 175.800 -0.127 0.000 1.104 302 F CA 2.103 60.028 58.000 -0.124 0.000 1.232 302 F CB -0.314 38.671 39.000 -0.026 0.000 0.987 302 F HN 0.171 nan 8.300 nan 0.000 0.475 303 E N -0.060 120.037 120.200 -0.171 0.000 2.077 303 E HA -0.225 4.119 4.350 -0.009 0.000 0.193 303 E C 2.082 178.479 176.600 -0.338 0.000 0.989 303 E CA 1.611 57.883 56.400 -0.215 0.000 0.800 303 E CB -0.271 29.447 29.700 0.031 0.000 0.746 303 E HN 0.576 nan 8.360 nan 0.000 0.452 304 E N 0.783 120.846 120.200 -0.228 0.000 2.077 304 E HA -0.167 4.177 4.350 -0.009 0.000 0.193 304 E C 2.108 178.537 176.600 -0.284 0.000 0.989 304 E CA 0.771 57.046 56.400 -0.208 0.000 0.800 304 E CB -0.089 29.531 29.700 -0.133 0.000 0.746 304 E HN 0.211 nan 8.360 nan 0.000 0.452 305 L N 0.489 121.506 121.223 -0.344 0.000 2.265 305 L HA -0.173 4.162 4.340 -0.009 0.000 0.215 305 L C 0.997 177.614 176.870 -0.423 0.000 1.117 305 L CA 1.069 55.706 54.840 -0.337 0.000 0.782 305 L CB -0.174 41.685 42.059 -0.333 0.000 0.914 305 L HN 0.131 nan 8.230 nan 0.000 0.441 306 N N -1.568 116.713 118.700 -0.697 0.000 2.197 306 N HA 0.186 4.921 4.740 -0.009 0.000 0.228 306 N C 1.489 176.429 175.510 -0.950 0.000 1.212 306 N CA 0.398 52.853 53.050 -0.990 0.000 0.883 306 N CB 0.581 37.935 38.487 -1.889 0.000 1.107 306 N HN 0.106 nan 8.380 nan 0.000 0.519 307 A N 1.540 124.032 122.820 -0.548 0.000 1.908 307 A HA -0.240 4.075 4.320 -0.009 0.000 0.218 307 A C 1.889 179.357 177.584 -0.193 0.000 1.181 307 A CA 1.942 53.791 52.037 -0.314 0.000 0.627 307 A CB -0.395 18.498 19.000 -0.178 0.000 0.818 307 A HN 0.464 nan 8.150 nan 0.000 0.445 308 D N 0.548 120.843 120.400 -0.174 0.000 2.117 308 D HA -0.171 4.463 4.640 -0.009 0.000 0.197 308 D C 1.887 178.156 176.300 -0.052 0.000 0.987 308 D CA 1.425 55.373 54.000 -0.086 0.000 0.829 308 D CB -0.816 39.942 40.800 -0.070 0.000 0.961 308 D HN 0.489 nan 8.370 nan 0.000 0.460 309 L N -0.883 120.283 121.223 -0.095 0.000 2.056 309 L HA -0.113 4.222 4.340 -0.009 0.000 0.207 309 L C 2.727 179.682 176.870 0.142 0.000 1.078 309 L CA 0.793 55.656 54.840 0.038 0.000 0.749 309 L CB -0.475 41.666 42.059 0.136 0.000 0.901 309 L HN -0.103 nan 8.230 nan 0.000 0.433 310 F N 0.374 120.247 119.950 -0.128 0.000 2.084 310 F HA -0.154 4.368 4.527 -0.009 0.000 0.296 310 F C 2.828 178.576 175.800 -0.086 0.000 1.111 310 F CA 1.239 59.136 58.000 -0.170 0.000 1.224 310 F CB -1.017 37.830 39.000 -0.256 0.000 0.991 310 F HN -0.005 nan 8.300 nan 0.000 0.471 311 R N 0.334 120.915 120.500 0.136 0.000 2.120 311 R HA -0.096 4.238 4.340 -0.009 0.000 0.234 311 R C 2.384 178.727 176.300 0.070 0.000 1.123 311 R CA 1.248 57.395 56.100 0.078 0.000 0.975 311 R CB -0.784 29.547 30.300 0.050 0.000 0.866 311 R HN 0.344 nan 8.270 nan 0.000 0.446 312 G N -0.390 108.450 108.800 0.067 0.000 2.470 312 G HA2 -0.280 3.674 3.960 -0.009 0.000 0.220 312 G HA3 -0.280 3.674 3.960 -0.009 0.000 0.220 312 G C 1.370 176.322 174.900 0.088 0.000 1.121 312 G CA 1.186 46.328 45.100 0.069 0.000 0.766 312 G HN 0.552 nan 8.290 nan 0.000 0.553 313 T N -0.435 114.147 114.554 0.047 0.000 2.929 313 T HA 0.026 4.370 4.350 -0.009 0.000 0.271 313 T C 2.272 177.129 174.700 0.262 0.000 1.085 313 T CA 0.782 62.883 62.100 0.002 0.000 1.125 313 T CB -0.222 68.491 68.868 -0.259 0.000 0.874 313 T HN 0.241 nan 8.240 nan 0.000 0.494 314 L N 0.834 122.129 121.223 0.120 0.000 2.291 314 L HA 0.080 4.415 4.340 -0.009 0.000 0.214 314 L C 2.560 179.416 176.870 -0.024 0.000 1.120 314 L CA 1.310 56.120 54.840 -0.050 0.000 0.799 314 L CB -0.614 41.376 42.059 -0.115 0.000 0.925 314 L HN 0.326 nan 8.230 nan 0.000 0.446 315 D N 0.699 121.146 120.400 0.079 0.000 2.084 315 D HA -0.144 4.491 4.640 -0.009 0.000 0.194 315 D C -0.598 175.748 176.300 0.078 0.000 0.990 315 D CA 1.200 55.249 54.000 0.081 0.000 0.826 315 D CB -0.611 40.240 40.800 0.085 0.000 0.971 315 D HN 0.081 nan 8.370 nan 0.000 0.453 316 P HA -0.109 nan 4.420 nan 0.000 0.219 316 P C 1.530 178.836 177.300 0.009 0.000 1.146 316 P CA 0.726 63.850 63.100 0.041 0.000 0.808 316 P CB 0.099 31.794 31.700 -0.008 0.000 0.779 317 V N 0.313 120.250 119.914 0.037 0.000 2.295 317 V HA -0.267 3.847 4.120 -0.009 0.000 0.246 317 V C 2.262 178.368 176.094 0.021 0.000 1.049 317 V CA 1.904 64.199 62.300 -0.007 0.000 1.024 317 V CB -1.201 30.497 31.823 -0.208 0.000 0.648 317 V HN 0.200 nan 8.190 nan 0.000 0.447 318 E N 0.062 120.280 120.200 0.030 0.000 2.085 318 E HA -0.289 4.056 4.350 -0.009 0.000 0.194 318 E C 2.287 178.943 176.600 0.093 0.000 0.994 318 E CA 1.532 58.017 56.400 0.141 0.000 0.801 318 E CB -0.207 29.590 29.700 0.162 0.000 0.743 318 E HN 0.543 nan 8.360 nan 0.000 0.453 319 K N 0.872 121.307 120.400 0.060 0.000 2.026 319 K HA -0.174 4.140 4.320 -0.009 0.000 0.208 319 K C 2.217 178.840 176.600 0.040 0.000 1.048 319 K CA 1.277 57.589 56.287 0.041 0.000 0.929 319 K CB -0.158 32.355 32.500 0.022 0.000 0.713 319 K HN 0.088 nan 8.250 nan 0.000 0.439 320 A N 1.430 124.270 122.820 0.034 0.000 1.883 320 A HA -0.171 4.144 4.320 -0.009 0.000 0.217 320 A C 2.168 179.796 177.584 0.072 0.000 1.186 320 A CA 1.570 53.631 52.037 0.041 0.000 0.624 320 A CB -0.735 18.285 19.000 0.034 0.000 0.822 320 A HN 0.350 nan 8.150 nan 0.000 0.444 321 L N -1.086 120.198 121.223 0.101 0.000 2.012 321 L HA -0.239 4.095 4.340 -0.009 0.000 0.210 321 L C 2.934 179.853 176.870 0.083 0.000 1.073 321 L CA 1.737 56.647 54.840 0.116 0.000 0.748 321 L CB -0.506 41.647 42.059 0.158 0.000 0.891 321 L HN 0.372 nan 8.230 nan 0.000 0.431 322 R N -0.112 120.430 120.500 0.070 0.000 2.083 322 R HA -0.174 4.161 4.340 -0.009 0.000 0.237 322 R C 1.893 178.219 176.300 0.044 0.000 1.137 322 R CA 1.726 57.857 56.100 0.052 0.000 0.951 322 R CB -0.511 29.816 30.300 0.045 0.000 0.851 322 R HN 0.398 nan 8.270 nan 0.000 0.434 323 D N 0.346 120.772 120.400 0.043 0.000 2.219 323 D HA -0.072 4.563 4.640 -0.009 0.000 0.205 323 D C 1.469 177.794 176.300 0.042 0.000 0.970 323 D CA 1.150 55.172 54.000 0.037 0.000 0.851 323 D CB -0.062 40.756 40.800 0.031 0.000 0.943 323 D HN 0.246 nan 8.370 nan 0.000 0.488 324 A N 0.329 123.180 122.820 0.052 0.000 2.238 324 A HA -0.020 4.295 4.320 -0.009 0.000 0.208 324 A C 0.699 178.314 177.584 0.053 0.000 1.177 324 A CA 0.105 52.176 52.037 0.057 0.000 0.804 324 A CB -0.287 18.755 19.000 0.070 0.000 0.823 324 A HN 0.143 nan 8.150 nan 0.000 0.482 325 K N -1.179 119.250 120.400 0.048 0.000 3.150 325 K HA -0.162 4.152 4.320 -0.009 0.000 0.267 325 K C -1.017 175.610 176.600 0.045 0.000 1.028 325 K CA 0.687 56.999 56.287 0.042 0.000 0.753 325 K CB -1.881 30.640 32.500 0.035 0.000 1.288 325 K HN 0.529 nan 8.250 nan 0.000 0.473 326 L N 0.036 121.293 121.223 0.056 0.000 2.362 326 L HA 0.352 4.686 4.340 -0.009 0.000 0.271 326 L C 0.225 177.130 176.870 0.058 0.000 1.002 326 L CA -1.112 53.763 54.840 0.059 0.000 0.818 326 L CB 1.797 43.902 42.059 0.077 0.000 1.298 326 L HN 0.046 nan 8.230 nan 0.000 0.420 327 D N 0.702 121.126 120.400 0.040 0.000 2.344 327 D HA 0.070 4.705 4.640 -0.009 0.000 0.244 327 D C 1.092 177.426 176.300 0.057 0.000 1.134 327 D CA -0.265 53.751 54.000 0.026 0.000 0.930 327 D CB 1.132 41.931 40.800 -0.001 0.000 1.175 327 D HN 0.557 nan 8.370 nan 0.000 0.437 328 K N 0.276 120.694 120.400 0.030 0.000 2.209 328 K HA -0.163 4.151 4.320 -0.009 0.000 0.204 328 K C 1.632 178.346 176.600 0.190 0.000 1.048 328 K CA 1.425 57.783 56.287 0.118 0.000 0.940 328 K CB -0.287 32.069 32.500 -0.240 0.000 0.729 328 K HN 0.319 nan 8.250 nan 0.000 0.451 329 S N 0.796 116.528 115.700 0.054 0.000 2.469 329 S HA -0.140 4.325 4.470 -0.009 0.000 0.238 329 S C 1.713 176.297 174.600 -0.027 0.000 0.998 329 S CA 0.777 58.993 58.200 0.026 0.000 0.957 329 S CB -0.198 62.995 63.200 -0.012 0.000 0.764 329 S HN 0.474 nan 8.310 nan 0.000 0.514 330 Q N 0.043 119.828 119.800 -0.025 0.000 2.403 330 Q HA 0.278 4.612 4.340 -0.009 0.000 0.203 330 Q C -0.371 175.497 176.000 -0.221 0.000 0.932 330 Q CA -0.050 55.682 55.803 -0.118 0.000 0.945 330 Q CB 0.173 28.891 28.738 -0.032 0.000 1.045 330 Q HN 0.492 nan 8.270 nan 0.000 0.511 331 I N 1.215 121.732 120.570 -0.088 0.000 2.379 331 I HA 0.001 4.166 4.170 -0.009 0.000 0.290 331 I C 0.777 176.764 176.117 -0.216 0.000 1.063 331 I CA 0.400 61.649 61.300 -0.085 0.000 1.351 331 I CB 0.647 38.660 38.000 0.022 0.000 1.410 331 I HN 0.167 nan 8.210 nan 0.000 0.505 332 H N 3.336 122.391 119.070 -0.025 0.000 2.415 332 H HA 0.122 4.674 4.556 -0.006 0.000 0.297 332 H C -0.301 174.976 175.328 -0.085 0.000 1.048 332 H CA 0.837 56.860 56.048 -0.043 0.000 1.365 332 H CB 0.385 30.131 29.762 -0.027 0.000 1.421 332 H HN 0.503 nan 8.280 nan 0.000 0.533 333 D N 0.233 120.637 120.400 0.006 0.000 2.896 333 D HA 0.312 4.946 4.640 -0.009 0.000 0.241 333 D C -0.653 175.549 176.300 -0.163 0.000 1.188 333 D CA -0.354 53.596 54.000 -0.083 0.000 0.879 333 D CB 2.812 43.584 40.800 -0.047 0.000 1.553 333 D HN 0.042 nan 8.370 nan 0.000 0.515 334 I N 1.139 121.558 120.570 -0.251 0.000 2.404 334 I HA 0.334 4.498 4.170 -0.009 0.000 0.293 334 I C -0.354 175.624 176.117 -0.231 0.000 0.992 334 I CA -0.917 60.216 61.300 -0.278 0.000 1.149 334 I CB 2.083 39.812 38.000 -0.453 0.000 1.315 334 I HN -0.044 nan 8.210 nan 0.000 0.446 335 V N 7.023 126.850 119.914 -0.145 0.000 2.444 335 V HA 0.389 4.504 4.120 -0.009 0.000 0.294 335 V C -0.017 176.072 176.094 -0.008 0.000 1.022 335 V CA -0.635 61.569 62.300 -0.160 0.000 0.850 335 V CB 1.822 33.577 31.823 -0.113 0.000 0.992 335 V HN 0.484 nan 8.190 nan 0.000 0.426 336 L N 5.532 126.748 121.223 -0.011 0.000 2.290 336 L HA 0.601 4.936 4.340 -0.009 0.000 0.284 336 L C -0.482 176.473 176.870 0.142 0.000 1.078 336 L CA -0.225 54.677 54.840 0.104 0.000 0.815 336 L CB 1.377 43.468 42.059 0.054 0.000 1.162 336 L HN 0.385 nan 8.230 nan 0.000 0.435 337 V N 1.644 121.668 119.914 0.183 0.000 2.962 337 V HA 0.893 5.008 4.120 -0.009 0.000 0.313 337 V C 0.159 176.340 176.094 0.144 0.000 1.099 337 V CA -0.489 61.896 62.300 0.142 0.000 0.971 337 V CB 1.820 33.711 31.823 0.113 0.000 1.028 337 V HN 0.981 nan 8.190 nan 0.000 0.430 338 G N 2.189 111.052 108.800 0.106 0.000 2.785 338 G HA2 0.196 4.151 3.960 -0.009 0.000 0.686 338 G HA3 0.196 4.151 3.960 -0.009 0.000 0.686 338 G C 0.692 175.646 174.900 0.090 0.000 1.155 338 G CA -0.061 45.099 45.100 0.100 0.000 0.760 338 G HN 1.491 nan 8.290 nan 0.000 0.624 339 G N 0.126 108.960 108.800 0.057 0.000 2.450 339 G HA2 0.004 3.959 3.960 -0.009 0.000 0.220 339 G HA3 0.004 3.959 3.960 -0.009 0.000 0.220 339 G C 1.998 176.942 174.900 0.073 0.000 1.130 339 G CA 2.008 47.124 45.100 0.026 0.000 0.760 339 G HN 1.361 nan 8.290 nan 0.000 0.557 340 S N 0.280 116.060 115.700 0.133 0.000 2.481 340 S HA -0.083 4.382 4.470 -0.009 0.000 0.231 340 S C 2.515 177.200 174.600 0.142 0.000 0.996 340 S CA 1.471 59.796 58.200 0.208 0.000 0.942 340 S CB -0.246 63.169 63.200 0.359 0.000 0.768 340 S HN 0.708 nan 8.310 nan 0.000 0.520 341 T N 0.261 114.899 114.554 0.141 0.000 3.113 341 T HA 0.074 4.419 4.350 -0.009 0.000 0.263 341 T C 1.400 176.121 174.700 0.035 0.000 1.143 341 T CA 0.322 62.492 62.100 0.118 0.000 1.090 341 T CB -0.265 68.720 68.868 0.195 0.000 0.922 341 T HN 0.305 nan 8.240 nan 0.000 0.521 342 R N 0.431 120.949 120.500 0.030 0.000 2.235 342 R HA 0.263 4.597 4.340 -0.009 0.000 0.213 342 R C 0.463 176.748 176.300 -0.026 0.000 1.059 342 R CA 0.270 56.370 56.100 0.000 0.000 0.997 342 R CB -0.426 29.875 30.300 0.001 0.000 0.884 342 R HN 0.462 nan 8.270 nan 0.000 0.462 343 I N 2.825 123.369 120.570 -0.044 0.000 2.581 343 I HA -0.012 4.152 4.170 -0.009 0.000 0.285 343 I C -1.497 174.537 176.117 -0.138 0.000 1.129 343 I CA -1.535 59.711 61.300 -0.089 0.000 1.397 343 I CB 0.943 38.818 38.000 -0.208 0.000 1.399 343 I HN -0.178 nan 8.210 nan 0.000 0.537 344 P HA -0.228 nan 4.420 nan 0.000 0.216 344 P C 1.523 178.751 177.300 -0.120 0.000 1.153 344 P CA 1.158 64.211 63.100 -0.078 0.000 0.858 344 P CB 0.197 31.877 31.700 -0.034 0.000 0.789 345 K N -0.252 120.052 120.400 -0.159 0.000 2.097 345 K HA -0.101 4.213 4.320 -0.009 0.000 0.206 345 K C 1.923 178.350 176.600 -0.289 0.000 1.049 345 K CA 1.314 57.489 56.287 -0.187 0.000 0.933 345 K CB -1.078 31.339 32.500 -0.139 0.000 0.717 345 K HN -0.010 nan 8.250 nan 0.000 0.442 346 I N 1.126 121.426 120.570 -0.451 0.000 2.202 346 I HA -0.259 3.906 4.170 -0.009 0.000 0.242 346 I C 2.161 178.112 176.117 -0.277 0.000 1.091 346 I CA 1.490 62.555 61.300 -0.392 0.000 1.368 346 I CB -1.035 36.733 38.000 -0.387 0.000 1.058 346 I HN 0.379 nan 8.210 nan 0.000 0.410 347 Q N 0.455 120.126 119.800 -0.214 0.000 2.084 347 Q HA -0.248 4.086 4.340 -0.009 0.000 0.202 347 Q C 2.261 178.182 176.000 -0.132 0.000 0.978 347 Q CA 1.537 57.237 55.803 -0.172 0.000 0.844 347 Q CB -0.196 28.473 28.738 -0.114 0.000 0.898 347 Q HN 0.446 nan 8.270 nan 0.000 0.426 348 K N 1.049 121.384 120.400 -0.108 0.000 2.026 348 K HA -0.148 4.167 4.320 -0.009 0.000 0.208 348 K C 2.068 178.638 176.600 -0.049 0.000 1.048 348 K CA 0.887 57.136 56.287 -0.063 0.000 0.929 348 K CB -0.068 32.402 32.500 -0.051 0.000 0.713 348 K HN 0.123 nan 8.250 nan 0.000 0.439 349 L N 0.808 121.985 121.223 -0.076 0.000 2.012 349 L HA -0.226 4.108 4.340 -0.009 0.000 0.210 349 L C 2.511 179.372 176.870 -0.015 0.000 1.073 349 L CA 0.796 55.612 54.840 -0.040 0.000 0.748 349 L CB -0.387 41.636 42.059 -0.060 0.000 0.891 349 L HN 0.256 nan 8.230 nan 0.000 0.431 350 L N -0.516 120.637 121.223 -0.116 0.000 2.072 350 L HA -0.218 4.117 4.340 -0.009 0.000 0.205 350 L C 2.559 179.525 176.870 0.160 0.000 1.079 350 L CA 1.664 56.457 54.840 -0.078 0.000 0.752 350 L CB -0.522 41.287 42.059 -0.418 0.000 0.906 350 L HN 0.261 nan 8.230 nan 0.000 0.436 351 Q N -0.814 119.020 119.800 0.057 0.000 2.084 351 Q HA -0.240 4.095 4.340 -0.009 0.000 0.202 351 Q C 1.726 177.804 176.000 0.131 0.000 0.978 351 Q CA 2.103 57.965 55.803 0.097 0.000 0.844 351 Q CB -0.037 28.710 28.738 0.015 0.000 0.898 351 Q HN 0.507 nan 8.270 nan 0.000 0.426 352 D N -0.224 120.227 120.400 0.085 0.000 2.117 352 D HA -0.169 4.465 4.640 -0.009 0.000 0.197 352 D C 1.455 177.796 176.300 0.068 0.000 0.987 352 D CA 0.902 54.939 54.000 0.061 0.000 0.829 352 D CB -0.399 40.424 40.800 0.038 0.000 0.961 352 D HN 0.294 nan 8.370 nan 0.000 0.460 353 F N 0.148 120.065 119.950 -0.055 0.000 2.154 353 F HA -0.190 4.338 4.527 0.001 0.000 0.301 353 F C 1.316 176.943 175.800 -0.288 0.000 1.087 353 F CA 1.188 59.084 58.000 -0.174 0.000 1.274 353 F CB -0.142 38.726 39.000 -0.219 0.000 1.009 353 F HN -0.146 nan 8.300 nan 0.000 0.485 354 F N 1.084 121.092 119.950 0.097 0.000 2.713 354 F HA 0.192 4.708 4.527 -0.018 0.000 0.294 354 F C 1.071 176.842 175.800 -0.047 0.000 1.152 354 F CA 0.155 58.159 58.000 0.006 0.000 1.385 354 F CB -1.214 37.834 39.000 0.079 0.000 0.981 354 F HN 0.074 nan 8.300 nan 0.000 0.514 355 N N 0.792 119.508 118.700 0.028 0.000 2.727 355 N HA -0.241 4.493 4.740 -0.009 0.000 0.249 355 N C 1.101 176.630 175.510 0.033 0.000 1.048 355 N CA 0.348 53.399 53.050 0.002 0.000 0.714 355 N CB -0.871 37.596 38.487 -0.033 0.000 0.959 355 N HN 0.715 nan 8.380 nan 0.000 0.544 356 G N -0.094 108.738 108.800 0.053 0.000 2.175 356 G HA2 -0.339 3.615 3.960 -0.009 0.000 0.244 356 G HA3 -0.339 3.615 3.960 -0.009 0.000 0.244 356 G C -0.006 174.912 174.900 0.031 0.000 0.982 356 G CA 0.546 45.666 45.100 0.033 0.000 0.641 356 G HN 0.637 nan 8.290 nan 0.000 0.527 357 K N 1.268 121.702 120.400 0.056 0.000 2.448 357 K HA 0.236 4.550 4.320 -0.009 0.000 0.278 357 K C 0.344 176.929 176.600 -0.025 0.000 1.009 357 K CA -0.118 56.178 56.287 0.014 0.000 0.995 357 K CB 0.304 32.813 32.500 0.015 0.000 0.917 357 K HN 0.196 nan 8.250 nan 0.000 0.481 358 E N 3.553 123.726 120.200 -0.045 0.000 2.398 358 E HA 0.059 4.404 4.350 -0.009 0.000 0.263 358 E C -0.125 176.412 176.600 -0.105 0.000 1.046 358 E CA -0.010 56.354 56.400 -0.060 0.000 0.908 358 E CB 0.650 30.322 29.700 -0.047 0.000 0.963 358 E HN 0.449 nan 8.360 nan 0.000 0.431 359 L N 2.369 123.526 121.223 -0.109 0.000 2.334 359 L HA 0.300 4.635 4.340 -0.009 0.000 0.275 359 L C 0.606 177.372 176.870 -0.174 0.000 1.036 359 L CA -0.784 53.963 54.840 -0.155 0.000 0.807 359 L CB 0.817 42.795 42.059 -0.135 0.000 1.231 359 L HN 0.187 nan 8.230 nan 0.000 0.438 360 N N 3.325 121.856 118.700 -0.282 0.000 2.401 360 N HA 0.089 4.824 4.740 -0.009 0.000 0.255 360 N C 0.172 175.489 175.510 -0.322 0.000 1.110 360 N CA 0.020 52.792 53.050 -0.463 0.000 0.949 360 N CB 0.981 38.879 38.487 -0.982 0.000 1.110 360 N HN 0.655 nan 8.380 nan 0.000 0.490 361 K N -0.933 119.431 120.400 -0.060 0.000 2.603 361 K HA 0.051 4.365 4.320 -0.009 0.000 0.202 361 K C 0.939 177.620 176.600 0.135 0.000 1.279 361 K CA -0.213 56.115 56.287 0.070 0.000 1.056 361 K CB -0.126 32.376 32.500 0.003 0.000 1.062 361 K HN 0.224 nan 8.250 nan 0.000 0.606 362 S N 1.040 116.854 115.700 0.191 0.000 2.419 362 S HA 0.010 4.474 4.470 -0.009 0.000 0.233 362 S C 1.006 175.628 174.600 0.036 0.000 1.016 362 S CA 0.149 58.413 58.200 0.107 0.000 0.974 362 S CB -0.645 62.619 63.200 0.106 0.000 0.786 362 S HN 0.335 nan 8.310 nan 0.000 0.492 363 I N 3.184 123.756 120.570 0.003 0.000 2.352 363 I HA 0.154 4.319 4.170 -0.009 0.000 0.290 363 I C -0.372 175.730 176.117 -0.025 0.000 1.036 363 I CA -0.690 60.512 61.300 -0.163 0.000 1.336 363 I CB 0.282 37.927 38.000 -0.592 0.000 1.407 363 I HN 0.063 nan 8.210 nan 0.000 0.497 364 N N 9.034 127.726 118.700 -0.013 0.000 2.236 364 N HA -0.075 4.659 4.740 -0.009 0.000 0.274 364 N C -1.658 173.867 175.510 0.026 0.000 1.339 364 N CA -0.653 52.404 53.050 0.012 0.000 0.845 364 N CB 0.344 38.836 38.487 0.009 0.000 1.091 364 N HN 0.364 nan 8.380 nan 0.000 0.489 365 P HA -0.130 nan 4.420 nan 0.000 0.218 365 P C 0.644 177.978 177.300 0.056 0.000 1.148 365 P CA 1.087 64.228 63.100 0.069 0.000 0.822 365 P CB 0.188 31.936 31.700 0.080 0.000 0.784 366 D N -0.709 119.710 120.400 0.032 0.000 2.378 366 D HA -0.121 4.513 4.640 -0.009 0.000 0.227 366 D C 1.139 177.457 176.300 0.030 0.000 1.012 366 D CA 0.791 54.803 54.000 0.021 0.000 0.905 366 D CB -0.627 40.157 40.800 -0.026 0.000 0.895 366 D HN 0.285 nan 8.370 nan 0.000 0.532 367 E N -0.387 119.836 120.200 0.038 0.000 2.490 367 E HA 0.286 4.630 4.350 -0.009 0.000 0.209 367 E C 1.871 178.521 176.600 0.083 0.000 0.971 367 E CA 0.264 56.699 56.400 0.059 0.000 0.988 367 E CB 0.482 30.220 29.700 0.064 0.000 1.029 367 E HN 0.253 nan 8.360 nan 0.000 0.496 368 A N 1.198 124.047 122.820 0.048 0.000 1.940 368 A HA -0.151 4.164 4.320 -0.009 0.000 0.219 368 A C 2.381 180.003 177.584 0.063 0.000 1.176 368 A CA 1.186 53.232 52.037 0.015 0.000 0.631 368 A CB -0.578 18.446 19.000 0.040 0.000 0.814 368 A HN 0.100 nan 8.150 nan 0.000 0.446 369 V N -0.283 119.665 119.914 0.057 0.000 2.270 369 V HA -0.227 3.887 4.120 -0.009 0.000 0.245 369 V C 3.074 179.198 176.094 0.050 0.000 1.043 369 V CA 1.946 64.268 62.300 0.036 0.000 1.014 369 V CB -1.258 30.571 31.823 0.010 0.000 0.645 369 V HN 0.614 nan 8.190 nan 0.000 0.447 370 A N -1.076 121.781 122.820 0.060 0.000 1.940 370 A HA -0.284 4.031 4.320 -0.009 0.000 0.219 370 A C 2.158 179.795 177.584 0.088 0.000 1.176 370 A CA 2.136 54.205 52.037 0.054 0.000 0.631 370 A CB -0.809 18.217 19.000 0.043 0.000 0.814 370 A HN 0.619 nan 8.150 nan 0.000 0.446 371 Y N 0.747 121.035 120.300 -0.020 0.000 2.097 371 Y HA -0.142 4.403 4.550 -0.008 0.000 0.282 371 Y C 2.558 178.453 175.900 -0.010 0.000 1.152 371 Y CA 1.633 59.722 58.100 -0.019 0.000 1.136 371 Y CB -0.888 37.539 38.460 -0.055 0.000 0.975 371 Y HN 0.235 nan 8.280 nan 0.000 0.498 372 G N -0.616 108.340 108.800 0.260 0.000 2.418 372 G HA2 -0.249 3.706 3.960 -0.009 0.000 0.217 372 G HA3 -0.249 3.706 3.960 -0.009 0.000 0.217 372 G C 1.853 176.785 174.900 0.053 0.000 1.158 372 G CA 1.054 46.239 45.100 0.143 0.000 0.771 372 G HN 0.617 nan 8.290 nan 0.000 0.545 373 A N 1.218 124.055 122.820 0.029 0.000 1.908 373 A HA 0.187 4.501 4.320 -0.009 0.000 0.218 373 A C 2.816 180.394 177.584 -0.008 0.000 1.181 373 A CA 2.394 54.428 52.037 -0.005 0.000 0.627 373 A CB -0.790 18.205 19.000 -0.008 0.000 0.818 373 A HN 0.805 nan 8.150 nan 0.000 0.445 374 A N -0.633 122.188 122.820 0.000 0.000 1.902 374 A HA 0.011 4.326 4.320 -0.009 0.000 0.217 374 A C 2.237 179.811 177.584 -0.017 0.000 1.181 374 A CA 1.762 53.795 52.037 -0.007 0.000 0.623 374 A CB -0.954 18.026 19.000 -0.033 0.000 0.818 374 A HN 0.402 nan 8.150 nan 0.000 0.443 375 V N -0.125 119.774 119.914 -0.024 0.000 2.295 375 V HA -0.296 3.818 4.120 -0.009 0.000 0.246 375 V C 2.765 178.755 176.094 -0.173 0.000 1.049 375 V CA 2.419 64.635 62.300 -0.140 0.000 1.024 375 V CB -0.787 31.020 31.823 -0.026 0.000 0.648 375 V HN 0.694 nan 8.190 nan 0.000 0.447 376 Q N 0.452 120.203 119.800 -0.082 0.000 2.084 376 Q HA -0.127 4.207 4.340 -0.009 0.000 0.202 376 Q C 2.141 178.093 176.000 -0.079 0.000 0.978 376 Q CA 2.140 57.899 55.803 -0.074 0.000 0.844 376 Q CB -0.667 28.042 28.738 -0.048 0.000 0.898 376 Q HN 0.596 nan 8.270 nan 0.000 0.426 377 A N 0.218 122.999 122.820 -0.065 0.000 1.908 377 A HA -0.104 4.210 4.320 -0.009 0.000 0.218 377 A C 2.280 179.823 177.584 -0.069 0.000 1.181 377 A CA 2.029 54.036 52.037 -0.050 0.000 0.627 377 A CB -1.182 17.801 19.000 -0.027 0.000 0.818 377 A HN 0.516 nan 8.150 nan 0.000 0.445 378 A N -0.226 122.525 122.820 -0.115 0.000 1.898 378 A HA -0.041 4.273 4.320 -0.009 0.000 0.216 378 A C 2.115 179.597 177.584 -0.171 0.000 1.181 378 A CA 1.425 53.371 52.037 -0.152 0.000 0.620 378 A CB -0.583 18.233 19.000 -0.308 0.000 0.819 378 A HN 0.494 nan 8.150 nan 0.000 0.442 379 I N -0.742 119.709 120.570 -0.197 0.000 2.163 379 I HA -0.240 3.924 4.170 -0.009 0.000 0.243 379 I C 2.165 178.234 176.117 -0.079 0.000 1.085 379 I CA 0.939 62.156 61.300 -0.138 0.000 1.347 379 I CB -0.245 37.683 38.000 -0.119 0.000 1.044 379 I HN 0.212 nan 8.210 nan 0.000 0.408 380 L N 0.398 121.582 121.223 -0.064 0.000 2.217 380 L HA -0.112 4.222 4.340 -0.009 0.000 0.211 380 L C 2.530 179.381 176.870 -0.032 0.000 1.107 380 L CA 1.816 56.632 54.840 -0.040 0.000 0.783 380 L CB -1.006 41.034 42.059 -0.032 0.000 0.919 380 L HN 0.329 nan 8.230 nan 0.000 0.442 381 S N -1.791 113.888 115.700 -0.036 0.000 2.575 381 S HA 0.297 4.762 4.470 -0.009 0.000 0.215 381 S C 1.492 176.079 174.600 -0.022 0.000 0.966 381 S CA 0.280 58.466 58.200 -0.024 0.000 0.911 381 S CB -0.001 63.188 63.200 -0.018 0.000 0.780 381 S HN 0.491 nan 8.310 nan 0.000 0.514 382 G N 1.481 110.262 108.800 -0.032 0.000 2.143 382 G HA2 -0.217 3.738 3.960 -0.009 0.000 0.249 382 G HA3 -0.217 3.738 3.960 -0.009 0.000 0.249 382 G C 0.253 175.139 174.900 -0.022 0.000 0.981 382 G CA 0.310 45.394 45.100 -0.026 0.000 0.665 382 G HN 0.542 nan 8.290 nan 0.000 0.528 383 D N -0.154 120.229 120.400 -0.030 0.000 2.339 383 D HA 0.192 4.826 4.640 -0.009 0.000 0.217 383 D C 1.093 177.391 176.300 -0.003 0.000 1.050 383 D CA 0.852 54.854 54.000 0.003 0.000 0.856 383 D CB 0.547 41.364 40.800 0.029 0.000 0.922 383 D HN 0.629 nan 8.370 nan 0.000 0.518 384 K N 0.000 120.337 120.400 -0.105 0.000 2.780 384 K HA 0.000 4.314 4.320 -0.009 0.000 0.191 384 K CA 0.000 56.187 56.287 -0.166 0.000 0.838 384 K CB 0.000 32.182 32.500 -0.530 0.000 1.064 384 K HN 0.000 nan 8.250 nan 0.000 0.543