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 1g1l_1_F DATA FIRST_RESID 1 DATA SEQUENCE MKRKGIILAG GSGTRLHPAT LAISKQLLPV YDKPMIYYPL STLMLAGIRE DATA SEQUENCE ILIISTPQDT PRFQQLLGDG SNWGLDLQYA VQPSPDGLAQ AFLIGESFIG DATA SEQUENCE NDLSALVLGD NLYYGHDFHE LLGSASQRQT GASVFAYHVL DPERYGVVEF DATA SEQUENCE DQGGKAISLE EKPLEPKSNY AVTGLYFYDQ QVVDIARDLK PSPRGELEIT DATA SEQUENCE DVNRAYLERG QLSVEIMGRG YAWLDTGTHD SLLEAGQFIA TLENRQGLKV DATA SEQUENCE ACPEEIAYRQ KWIDAAQLEK LAAPLAKNGY GQYLKRLLTE TVY 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.309 176.300 0.015 0.000 1.140 1 M CA 0.000 55.307 55.300 0.011 0.000 0.988 1 M CB 0.000 32.609 32.600 0.016 0.000 1.302 2 K N 2.065 122.467 120.400 0.004 0.000 2.382 2 K HA 0.392 4.713 4.320 0.001 0.000 0.275 2 K C -0.682 175.926 176.600 0.013 0.000 1.009 2 K CA -0.119 56.169 56.287 0.000 0.000 0.970 2 K CB 1.056 33.539 32.500 -0.028 0.000 0.934 2 K HN 0.693 nan 8.250 nan 0.000 0.479 3 R N 3.436 123.956 120.500 0.033 0.000 2.387 3 R HA 0.226 4.567 4.340 0.001 0.000 0.314 3 R C -0.815 175.508 176.300 0.040 0.000 0.958 3 R CA -0.692 55.443 56.100 0.058 0.000 0.846 3 R CB 1.013 31.382 30.300 0.115 0.000 1.147 3 R HN 0.630 nan 8.270 nan 0.000 0.447 4 K N 1.916 122.333 120.400 0.029 0.000 2.098 4 K HA 0.396 4.717 4.320 0.001 0.000 0.261 4 K C -0.041 176.666 176.600 0.179 0.000 0.987 4 K CA -0.712 55.603 56.287 0.047 0.000 0.916 4 K CB 1.920 34.325 32.500 -0.159 0.000 1.039 4 K HN 0.731 nan 8.250 nan 0.000 0.455 5 G N 1.435 110.380 108.800 0.242 0.000 2.454 5 G HA2 0.700 4.660 3.960 0.001 0.000 0.329 5 G HA3 0.700 4.660 3.960 0.001 0.000 0.329 5 G C -0.767 174.202 174.900 0.115 0.000 1.177 5 G CA -0.707 44.478 45.100 0.142 0.000 0.951 5 G HN 0.466 nan 8.290 nan 0.000 0.485 6 I N 0.735 121.308 120.570 0.005 0.000 2.569 6 I HA 0.356 4.526 4.170 0.001 0.000 0.290 6 I C -0.788 175.272 176.117 -0.095 0.000 1.088 6 I CA -0.626 60.597 61.300 -0.127 0.000 1.047 6 I CB 2.490 40.389 38.000 -0.169 0.000 1.237 6 I HN 0.198 nan 8.210 nan 0.000 0.421 7 I N 6.251 126.738 120.570 -0.138 0.000 2.378 7 I HA 0.289 4.459 4.170 0.001 0.000 0.291 7 I C -0.711 175.335 176.117 -0.117 0.000 0.992 7 I CA -0.765 60.484 61.300 -0.084 0.000 1.154 7 I CB 1.901 39.853 38.000 -0.079 0.000 1.315 7 I HN 0.311 nan 8.210 nan 0.000 0.448 8 L N 7.270 128.466 121.223 -0.045 0.000 2.259 8 L HA 0.567 4.907 4.340 0.001 0.000 0.288 8 L C 0.412 177.269 176.870 -0.023 0.000 1.051 8 L CA 0.296 55.107 54.840 -0.048 0.000 0.824 8 L CB 0.926 42.982 42.059 -0.005 0.000 1.206 8 L HN 0.714 nan 8.230 nan 0.000 0.429 9 A N 3.988 126.761 122.820 -0.079 0.000 2.749 9 A HA 0.707 5.027 4.320 0.001 0.000 0.299 9 A C 0.584 178.186 177.584 0.030 0.000 1.105 9 A CA 0.148 52.153 52.037 -0.053 0.000 0.987 9 A CB -0.364 18.481 19.000 -0.258 0.000 1.180 9 A HN 0.760 nan 8.150 nan 0.000 0.528 10 G N -0.545 108.277 108.800 0.037 0.000 2.882 10 G HA2 0.684 4.645 3.960 0.001 0.000 0.164 10 G HA3 0.684 4.645 3.960 0.001 0.000 0.164 10 G C 0.547 175.490 174.900 0.072 0.000 1.429 10 G CA -0.265 44.876 45.100 0.067 0.000 1.059 10 G HN 1.739 nan 8.290 nan 0.000 0.581 11 G N -1.824 107.009 108.800 0.054 0.000 2.617 11 G HA2 0.355 4.315 3.960 0.001 0.000 0.686 11 G HA3 0.355 4.315 3.960 0.001 0.000 0.686 11 G C 0.015 174.933 174.900 0.030 0.000 1.214 11 G CA 0.347 45.471 45.100 0.040 0.000 0.796 11 G HN 1.541 nan 8.290 nan 0.000 0.654 12 S N -0.558 115.145 115.700 0.005 0.000 2.580 12 S HA 0.565 5.035 4.470 0.001 0.000 0.266 12 S C 1.677 176.242 174.600 -0.059 0.000 1.354 12 S CA 1.235 59.420 58.200 -0.025 0.000 1.008 12 S CB 0.927 64.100 63.200 -0.045 0.000 0.898 12 S HN 2.163 nan 8.310 nan 0.000 0.555 13 G N 0.654 109.371 108.800 -0.138 0.000 2.945 13 G HA2 0.089 4.049 3.960 0.001 0.000 0.225 13 G HA3 0.089 4.049 3.960 0.001 0.000 0.225 13 G C 1.139 175.654 174.900 -0.641 0.000 1.046 13 G CA 0.458 45.405 45.100 -0.254 0.000 0.842 13 G HN 0.708 nan 8.290 nan 0.000 0.543 14 T N 0.969 115.167 114.554 -0.593 0.000 2.635 14 T HA -0.306 4.044 4.350 0.001 0.000 0.265 14 T C 2.291 176.774 174.700 -0.361 0.000 1.058 14 T CA 1.944 63.724 62.100 -0.533 0.000 1.162 14 T CB -0.181 68.583 68.868 -0.174 0.000 0.859 14 T HN 0.389 nan 8.240 nan 0.000 0.449 15 R N 0.502 120.857 120.500 -0.241 0.000 2.115 15 R HA -0.081 4.260 4.340 0.001 0.000 0.239 15 R C 2.146 178.335 176.300 -0.186 0.000 1.133 15 R CA 1.626 57.621 56.100 -0.174 0.000 0.935 15 R CB -0.466 29.734 30.300 -0.165 0.000 0.853 15 R HN 0.400 nan 8.270 nan 0.000 0.433 16 L N 0.397 121.490 121.223 -0.217 0.000 2.599 16 L HA 0.055 4.395 4.340 0.001 0.000 0.230 16 L C 0.484 177.468 176.870 0.189 0.000 1.141 16 L CA -0.206 54.547 54.840 -0.145 0.000 0.877 16 L CB -0.397 41.600 42.059 -0.104 0.000 1.009 16 L HN 0.314 nan 8.230 nan 0.000 0.447 17 H N 1.034 120.148 119.070 0.073 0.000 2.836 17 H HA 0.010 4.566 4.556 0.000 0.000 0.368 17 H C -1.202 174.203 175.328 0.129 0.000 1.164 17 H CA -1.382 54.718 56.048 0.087 0.000 1.425 17 H CB 0.668 30.458 29.762 0.047 0.000 1.414 17 H HN -0.044 nan 8.280 nan 0.000 0.614 18 P HA 0.043 nan 4.420 nan 0.000 0.255 18 P C 0.879 178.230 177.300 0.085 0.000 1.248 18 P CA 0.485 63.635 63.100 0.083 0.000 0.807 18 P CB 0.113 31.814 31.700 0.002 0.000 1.150 19 A N 1.488 124.405 122.820 0.162 0.000 1.903 19 A HA -0.194 4.126 4.320 0.001 0.000 0.219 19 A C 2.006 179.670 177.584 0.133 0.000 1.191 19 A CA 2.718 54.834 52.037 0.132 0.000 0.638 19 A CB -1.913 17.212 19.000 0.209 0.000 0.823 19 A HN 0.390 nan 8.150 nan 0.000 0.451 20 T N -2.063 112.629 114.554 0.230 0.000 3.272 20 T HA 0.382 4.733 4.350 0.001 0.000 0.250 20 T C 1.263 176.057 174.700 0.155 0.000 1.082 20 T CA 0.253 62.478 62.100 0.208 0.000 0.968 20 T CB -0.144 68.862 68.868 0.231 0.000 1.015 20 T HN 0.285 nan 8.240 nan 0.000 0.563 21 L N -0.068 121.153 121.223 -0.003 0.000 2.291 21 L HA 0.133 4.474 4.340 0.001 0.000 0.214 21 L C 2.736 179.570 176.870 -0.061 0.000 1.120 21 L CA 1.167 55.909 54.840 -0.163 0.000 0.799 21 L CB -0.265 41.655 42.059 -0.232 0.000 0.925 21 L HN 0.485 nan 8.230 nan 0.000 0.446 22 A N -1.026 121.780 122.820 -0.023 0.000 2.055 22 A HA 0.346 4.666 4.320 0.001 0.000 0.205 22 A C 0.775 178.350 177.584 -0.016 0.000 1.235 22 A CA 0.209 52.231 52.037 -0.024 0.000 0.822 22 A CB 0.371 19.356 19.000 -0.025 0.000 0.903 22 A HN 0.199 nan 8.150 nan 0.000 0.473 23 I N 0.336 120.907 120.570 0.002 0.000 2.647 23 I HA 0.279 4.450 4.170 0.001 0.000 0.295 23 I C 0.170 176.303 176.117 0.025 0.000 1.078 23 I CA -0.705 60.592 61.300 -0.006 0.000 1.048 23 I CB 2.360 40.351 38.000 -0.016 0.000 1.239 23 I HN 0.169 nan 8.210 nan 0.000 0.421 24 S N 4.114 119.820 115.700 0.011 0.000 2.572 24 S HA 0.126 4.597 4.470 0.001 0.000 0.279 24 S C 1.091 175.732 174.600 0.069 0.000 1.341 24 S CA -0.384 57.848 58.200 0.054 0.000 1.043 24 S CB 1.134 64.370 63.200 0.061 0.000 0.887 24 S HN 0.824 nan 8.310 nan 0.000 0.516 25 K N 1.424 121.879 120.400 0.091 0.000 2.059 25 K HA -0.257 4.063 4.320 0.001 0.000 0.212 25 K C 1.702 178.375 176.600 0.121 0.000 1.050 25 K CA 2.130 58.469 56.287 0.088 0.000 0.927 25 K CB -0.318 32.223 32.500 0.070 0.000 0.714 25 K HN 0.756 nan 8.250 nan 0.000 0.447 26 Q N 0.106 120.025 119.800 0.199 0.000 2.482 26 Q HA 0.061 4.401 4.340 0.001 0.000 0.209 26 Q C 1.273 177.446 176.000 0.289 0.000 0.961 26 Q CA 0.511 56.490 55.803 0.293 0.000 0.945 26 Q CB 0.283 29.255 28.738 0.389 0.000 1.012 26 Q HN 0.357 nan 8.270 nan 0.000 0.515 27 L N -0.727 120.564 121.223 0.113 0.000 2.590 27 L HA 0.222 4.562 4.340 0.001 0.000 0.227 27 L C 0.096 176.969 176.870 0.005 0.000 1.099 27 L CA -0.219 54.615 54.840 -0.010 0.000 0.872 27 L CB 0.249 42.199 42.059 -0.180 0.000 1.088 27 L HN 0.167 nan 8.230 nan 0.000 0.479 28 L N 1.478 122.724 121.223 0.038 0.000 2.461 28 L HA 0.149 4.489 4.340 0.001 0.000 0.272 28 L C -2.080 174.814 176.870 0.039 0.000 1.197 28 L CA -1.729 53.129 54.840 0.030 0.000 0.836 28 L CB 0.008 42.093 42.059 0.043 0.000 1.105 28 L HN -0.227 nan 8.230 nan 0.000 0.477 29 P HA 0.070 nan 4.420 nan 0.000 0.276 29 P C -0.821 176.522 177.300 0.072 0.000 1.230 29 P CA -0.187 62.934 63.100 0.034 0.000 0.776 29 P CB 0.857 32.556 31.700 -0.003 0.000 0.888 30 V N 6.104 126.097 119.914 0.131 0.000 2.277 30 V HA 0.148 4.269 4.120 0.001 0.000 0.269 30 V C 0.516 176.749 176.094 0.233 0.000 1.036 30 V CA 0.156 62.509 62.300 0.088 0.000 0.821 30 V CB -0.828 30.905 31.823 -0.150 0.000 1.052 30 V HN 0.680 nan 8.190 nan 0.000 0.462 31 Y N 4.581 124.906 120.300 0.042 0.000 2.765 31 Y HA -0.418 4.132 4.550 0.001 0.000 0.475 31 Y C 1.311 177.244 175.900 0.056 0.000 1.123 31 Y CA 2.501 60.630 58.100 0.049 0.000 2.832 31 Y CB -0.926 37.568 38.460 0.056 0.000 1.104 31 Y HN 0.742 nan 8.280 nan 0.000 0.602 32 D N 0.900 121.211 120.400 -0.148 0.000 2.539 32 D HA 0.223 4.864 4.640 0.001 0.000 0.232 32 D C -0.021 176.219 176.300 -0.100 0.000 1.256 32 D CA 0.522 54.336 54.000 -0.310 0.000 0.810 32 D CB 0.205 40.696 40.800 -0.515 0.000 1.090 32 D HN 0.726 nan 8.370 nan 0.000 0.519 33 K N -0.750 119.644 120.400 -0.010 0.000 2.555 33 K HA 0.557 4.878 4.320 0.001 0.000 0.279 33 K C -3.475 173.048 176.600 -0.129 0.000 0.986 33 K CA -1.820 54.375 56.287 -0.153 0.000 0.880 33 K CB 1.727 34.153 32.500 -0.123 0.000 1.474 33 K HN -0.361 nan 8.250 nan 0.000 0.433 34 P HA 0.003 nan 4.420 nan 0.000 0.268 34 P C 0.596 177.971 177.300 0.125 0.000 1.205 34 P CA -0.344 62.665 63.100 -0.153 0.000 0.771 34 P CB 0.430 31.977 31.700 -0.254 0.000 0.858 35 M N 4.563 124.299 119.600 0.226 0.000 2.108 35 M HA -0.204 4.276 4.480 0.001 0.000 0.257 35 M C 1.629 178.196 176.300 0.444 0.000 1.071 35 M CA 1.907 57.412 55.300 0.343 0.000 1.093 35 M CB -1.247 31.477 32.600 0.207 0.000 1.345 35 M HN 0.385 nan 8.290 nan 0.000 0.403 36 I N -0.757 120.053 120.570 0.400 0.000 2.454 36 I HA -0.319 3.852 4.170 0.001 0.000 0.254 36 I C 1.446 177.848 176.117 0.474 0.000 1.156 36 I CA 1.120 62.674 61.300 0.424 0.000 1.433 36 I CB -0.235 38.050 38.000 0.475 0.000 1.082 36 I HN 0.302 nan 8.210 nan 0.000 0.432 37 Y N 0.132 120.565 120.300 0.222 0.000 2.256 37 Y HA -0.277 4.273 4.550 0.000 0.000 0.288 37 Y C 2.167 178.084 175.900 0.027 0.000 1.155 37 Y CA 1.258 59.407 58.100 0.081 0.000 1.203 37 Y CB -1.233 37.179 38.460 -0.081 0.000 0.980 37 Y HN 0.272 nan 8.280 nan 0.000 0.530 38 Y N -0.049 120.451 120.300 0.333 0.000 2.109 38 Y HA -0.127 4.424 4.550 0.000 0.000 0.285 38 Y C 0.020 176.078 175.900 0.262 0.000 1.131 38 Y CA 1.410 59.673 58.100 0.273 0.000 1.121 38 Y CB -2.047 36.548 38.460 0.226 0.000 0.987 38 Y HN 0.050 nan 8.280 nan 0.000 0.495 39 P HA -0.156 nan 4.420 nan 0.000 0.220 39 P C 1.793 179.227 177.300 0.223 0.000 1.148 39 P CA 1.202 64.486 63.100 0.308 0.000 0.803 39 P CB 0.001 31.859 31.700 0.264 0.000 0.782 40 L N 1.355 122.704 121.223 0.209 0.000 2.017 40 L HA -0.158 4.183 4.340 0.001 0.000 0.208 40 L C 2.602 179.554 176.870 0.137 0.000 1.073 40 L CA 2.668 57.601 54.840 0.155 0.000 0.745 40 L CB -1.599 40.556 42.059 0.161 0.000 0.894 40 L HN 0.022 nan 8.230 nan 0.000 0.432 41 S N -2.325 113.452 115.700 0.129 0.000 2.400 41 S HA -0.231 4.240 4.470 0.001 0.000 0.232 41 S C 1.873 176.566 174.600 0.155 0.000 1.025 41 S CA 1.727 59.993 58.200 0.110 0.000 0.993 41 S CB -1.343 61.921 63.200 0.107 0.000 0.808 41 S HN 0.581 nan 8.310 nan 0.000 0.478 42 T N 2.977 117.657 114.554 0.211 0.000 2.708 42 T HA 0.083 4.434 4.350 0.001 0.000 0.266 42 T C 1.734 176.475 174.700 0.069 0.000 1.037 42 T CA 1.600 63.814 62.100 0.190 0.000 1.146 42 T CB -0.532 68.490 68.868 0.256 0.000 0.865 42 T HN 0.345 nan 8.240 nan 0.000 0.435 43 L N 0.149 121.424 121.223 0.086 0.000 2.046 43 L HA -0.069 4.271 4.340 0.001 0.000 0.208 43 L C 2.706 179.657 176.870 0.136 0.000 1.077 43 L CA 1.283 56.167 54.840 0.074 0.000 0.747 43 L CB -0.547 41.554 42.059 0.070 0.000 0.896 43 L HN 0.311 nan 8.230 nan 0.000 0.432 44 M N -0.544 119.160 119.600 0.173 0.000 2.117 44 M HA -0.223 4.258 4.480 0.001 0.000 0.262 44 M C 2.238 178.624 176.300 0.142 0.000 1.065 44 M CA 1.755 57.223 55.300 0.280 0.000 1.114 44 M CB -0.352 32.392 32.600 0.239 0.000 1.361 44 M HN 0.218 nan 8.290 nan 0.000 0.408 45 L N -0.369 120.876 121.223 0.036 0.000 2.275 45 L HA -0.092 4.249 4.340 0.001 0.000 0.215 45 L C 2.489 179.332 176.870 -0.045 0.000 1.119 45 L CA 0.571 55.381 54.840 -0.050 0.000 0.790 45 L CB -0.657 41.370 42.059 -0.052 0.000 0.919 45 L HN 0.270 nan 8.230 nan 0.000 0.443 46 A N -0.394 122.430 122.820 0.007 0.000 2.235 46 A HA 0.270 4.590 4.320 0.001 0.000 0.208 46 A C 1.739 179.404 177.584 0.135 0.000 1.172 46 A CA 0.754 52.828 52.037 0.061 0.000 0.786 46 A CB -0.448 18.646 19.000 0.156 0.000 0.804 46 A HN 0.505 nan 8.150 nan 0.000 0.479 47 G N -1.048 107.874 108.800 0.202 0.000 2.132 47 G HA2 -0.202 3.759 3.960 0.001 0.000 0.234 47 G HA3 -0.202 3.759 3.960 0.001 0.000 0.234 47 G C 0.006 175.103 174.900 0.328 0.000 0.989 47 G CA 0.179 45.477 45.100 0.330 0.000 0.676 47 G HN 0.462 nan 8.290 nan 0.000 0.522 48 I N 0.022 120.753 120.570 0.269 0.000 2.331 48 I HA 0.430 4.601 4.170 0.001 0.000 0.292 48 I C 1.440 177.578 176.117 0.034 0.000 0.998 48 I CA -0.683 60.694 61.300 0.127 0.000 1.267 48 I CB 1.336 39.401 38.000 0.108 0.000 1.386 48 I HN 0.067 nan 8.210 nan 0.000 0.476 49 R N 3.063 123.477 120.500 -0.144 0.000 2.369 49 R HA 0.149 4.489 4.340 0.001 0.000 0.210 49 R C 0.231 176.453 176.300 -0.131 0.000 0.881 49 R CA -0.042 55.864 56.100 -0.323 0.000 1.031 49 R CB 0.588 30.509 30.300 -0.631 0.000 1.184 49 R HN 0.544 nan 8.270 nan 0.000 0.581 50 E N 1.792 121.965 120.200 -0.046 0.000 2.081 50 E HA 0.329 4.680 4.350 0.001 0.000 0.276 50 E C -1.109 175.630 176.600 0.231 0.000 0.950 50 E CA -0.205 56.226 56.400 0.052 0.000 0.776 50 E CB 0.651 30.341 29.700 -0.017 0.000 1.094 50 E HN 0.058 nan 8.360 nan 0.000 0.402 51 I N 4.653 125.341 120.570 0.198 0.000 2.533 51 I HA 0.256 4.426 4.170 0.001 0.000 0.290 51 I C -1.083 174.885 176.117 -0.249 0.000 1.056 51 I CA -1.111 60.236 61.300 0.078 0.000 1.057 51 I CB 1.798 39.794 38.000 -0.006 0.000 1.240 51 I HN 0.447 nan 8.210 nan 0.000 0.423 52 L N 7.480 128.307 121.223 -0.660 0.000 2.282 52 L HA 0.527 4.867 4.340 0.001 0.000 0.288 52 L C -0.789 175.740 176.870 -0.569 0.000 1.033 52 L CA -0.248 54.022 54.840 -0.949 0.000 0.807 52 L CB 0.874 42.008 42.059 -1.541 0.000 1.209 52 L HN 0.298 nan 8.230 nan 0.000 0.423 53 I N 6.884 127.117 120.570 -0.562 0.000 2.312 53 I HA 0.310 4.480 4.170 0.001 0.000 0.290 53 I C 0.064 175.995 176.117 -0.309 0.000 1.008 53 I CA -0.349 60.689 61.300 -0.438 0.000 1.226 53 I CB 0.874 38.579 38.000 -0.493 0.000 1.371 53 I HN 0.497 nan 8.210 nan 0.000 0.468 54 I N 6.232 126.645 120.570 -0.262 0.000 2.331 54 I HA 0.362 4.532 4.170 0.001 0.000 0.292 54 I C 0.543 176.578 176.117 -0.136 0.000 0.998 54 I CA -0.005 61.194 61.300 -0.167 0.000 1.267 54 I CB 1.370 39.276 38.000 -0.157 0.000 1.386 54 I HN 0.714 nan 8.210 nan 0.000 0.476 55 S N 2.930 118.606 115.700 -0.040 0.000 2.705 55 S HA 0.531 5.002 4.470 0.001 0.000 0.280 55 S C -0.234 174.418 174.600 0.087 0.000 1.174 55 S CA -0.781 57.447 58.200 0.046 0.000 0.823 55 S CB 1.531 64.822 63.200 0.152 0.000 1.162 55 S HN 0.642 nan 8.310 nan 0.000 0.487 56 T N -0.576 114.051 114.554 0.121 0.000 2.903 56 T HA 0.357 4.708 4.350 0.001 0.000 0.314 56 T C -1.839 172.915 174.700 0.089 0.000 1.078 56 T CA -0.790 61.364 62.100 0.091 0.000 1.114 56 T CB -0.124 68.798 68.868 0.089 0.000 0.987 56 T HN 0.415 nan 8.240 nan 0.000 0.548 57 P HA -0.176 nan 4.420 nan 0.000 0.216 57 P C 1.892 179.218 177.300 0.045 0.000 1.150 57 P CA 1.159 64.287 63.100 0.047 0.000 0.837 57 P CB -0.072 31.647 31.700 0.030 0.000 0.786 58 Q N -0.594 119.232 119.800 0.044 0.000 2.224 58 Q HA -0.145 4.196 4.340 0.001 0.000 0.203 58 Q C 0.866 176.885 176.000 0.032 0.000 0.970 58 Q CA 1.439 57.259 55.803 0.028 0.000 0.865 58 Q CB -1.036 27.716 28.738 0.024 0.000 0.922 58 Q HN 0.243 nan 8.270 nan 0.000 0.445 59 D N 0.961 121.411 120.400 0.082 0.000 2.323 59 D HA 0.003 4.643 4.640 0.001 0.000 0.209 59 D C 1.442 177.858 176.300 0.193 0.000 0.973 59 D CA 0.894 54.962 54.000 0.113 0.000 0.874 59 D CB 0.079 41.042 40.800 0.272 0.000 0.930 59 D HN 0.242 nan 8.370 nan 0.000 0.521 60 T N 1.583 116.230 114.554 0.155 0.000 2.624 60 T HA -0.139 4.212 4.350 0.001 0.000 0.268 60 T C -0.860 173.806 174.700 -0.057 0.000 1.041 60 T CA 1.434 63.586 62.100 0.088 0.000 1.159 60 T CB -1.127 67.754 68.868 0.022 0.000 0.863 60 T HN 0.226 nan 8.240 nan 0.000 0.434 61 P HA 0.010 nan 4.420 nan 0.000 0.218 61 P C 1.391 178.631 177.300 -0.101 0.000 1.149 61 P CA 1.117 64.150 63.100 -0.110 0.000 0.817 61 P CB -0.070 31.584 31.700 -0.076 0.000 0.785 62 R N -1.371 119.071 120.500 -0.096 0.000 2.075 62 R HA -0.018 4.323 4.340 0.001 0.000 0.232 62 R C 2.301 178.503 176.300 -0.164 0.000 1.126 62 R CA 1.205 57.206 56.100 -0.164 0.000 0.963 62 R CB -0.913 29.236 30.300 -0.250 0.000 0.858 62 R HN 0.199 nan 8.270 nan 0.000 0.435 63 F N 1.084 121.037 119.950 0.005 0.000 2.186 63 F HA -0.164 4.363 4.527 -0.000 0.000 0.299 63 F C 2.825 178.654 175.800 0.048 0.000 1.090 63 F CA 1.172 59.229 58.000 0.094 0.000 1.307 63 F CB -0.145 38.991 39.000 0.227 0.000 1.019 63 F HN 0.093 nan 8.300 nan 0.000 0.489 64 Q N 0.592 120.362 119.800 -0.050 0.000 2.167 64 Q HA -0.273 4.067 4.340 0.001 0.000 0.202 64 Q C 2.232 178.192 176.000 -0.068 0.000 0.970 64 Q CA 1.568 57.221 55.803 -0.250 0.000 0.855 64 Q CB -0.172 28.203 28.738 -0.606 0.000 0.911 64 Q HN 0.558 nan 8.270 nan 0.000 0.438 65 Q N -0.026 119.741 119.800 -0.055 0.000 2.119 65 Q HA -0.175 4.165 4.340 0.001 0.000 0.201 65 Q C 2.035 178.032 176.000 -0.005 0.000 0.972 65 Q CA 1.104 56.882 55.803 -0.040 0.000 0.847 65 Q CB -0.043 28.662 28.738 -0.055 0.000 0.903 65 Q HN 0.402 nan 8.270 nan 0.000 0.433 66 L N -0.031 121.216 121.223 0.041 0.000 2.044 66 L HA -0.009 4.331 4.340 0.001 0.000 0.205 66 L C 1.751 178.678 176.870 0.096 0.000 1.075 66 L CA 1.633 56.532 54.840 0.098 0.000 0.747 66 L CB -0.030 42.128 42.059 0.166 0.000 0.903 66 L HN 0.323 nan 8.230 nan 0.000 0.435 67 L N -1.683 119.604 121.223 0.107 0.000 2.575 67 L HA 0.406 4.747 4.340 0.001 0.000 0.228 67 L C 1.481 178.274 176.870 -0.128 0.000 1.075 67 L CA 0.228 55.053 54.840 -0.025 0.000 0.867 67 L CB -0.513 41.656 42.059 0.182 0.000 1.097 67 L HN 0.446 nan 8.230 nan 0.000 0.485 68 G N 2.221 111.020 108.800 -0.001 0.000 2.582 68 G HA2 -0.412 3.548 3.960 0.001 0.000 0.288 68 G HA3 -0.412 3.548 3.960 0.001 0.000 0.288 68 G C 0.260 175.209 174.900 0.082 0.000 1.247 68 G CA 0.548 45.643 45.100 -0.008 0.000 0.972 68 G HN 0.506 nan 8.290 nan 0.000 0.557 69 D N 0.477 120.883 120.400 0.011 0.000 2.349 69 D HA 0.398 5.039 4.640 0.001 0.000 0.214 69 D C 1.808 178.090 176.300 -0.030 0.000 1.063 69 D CA 1.237 55.259 54.000 0.037 0.000 0.847 69 D CB -0.158 40.663 40.800 0.035 0.000 0.933 69 D HN 2.185 nan 8.370 nan 0.000 0.513 70 G N 0.455 109.188 108.800 -0.111 0.000 2.225 70 G HA2 -0.401 3.559 3.960 0.001 0.000 0.254 70 G HA3 -0.401 3.559 3.960 0.001 0.000 0.254 70 G C 1.372 176.234 174.900 -0.064 0.000 0.988 70 G CA 0.957 45.991 45.100 -0.111 0.000 0.625 70 G HN 0.668 nan 8.290 nan 0.000 0.527 71 S N 0.940 116.603 115.700 -0.061 0.000 2.383 71 S HA -0.174 4.297 4.470 0.001 0.000 0.229 71 S C 1.921 176.529 174.600 0.013 0.000 1.030 71 S CA 1.798 59.989 58.200 -0.015 0.000 1.002 71 S CB -0.405 62.786 63.200 -0.015 0.000 0.829 71 S HN 0.454 nan 8.310 nan 0.000 0.467 72 N N 0.576 119.241 118.700 -0.058 0.000 2.348 72 N HA -0.061 4.680 4.740 0.001 0.000 0.185 72 N C 0.286 175.961 175.510 0.275 0.000 1.019 72 N CA 1.090 54.150 53.050 0.016 0.000 0.880 72 N CB -0.371 38.025 38.487 -0.152 0.000 0.965 72 N HN 0.657 nan 8.380 nan 0.000 0.437 73 W N -0.442 120.901 121.300 0.071 0.000 2.966 73 W HA 0.495 5.156 4.660 0.001 0.000 0.406 73 W C 1.111 177.715 176.519 0.142 0.000 1.027 73 W CA -0.295 57.112 57.345 0.104 0.000 1.930 73 W CB -0.790 28.722 29.460 0.086 0.000 1.144 73 W HN 0.064 nan 8.180 nan 0.000 0.626 74 G N 1.027 109.991 108.800 0.274 0.000 2.153 74 G HA2 -0.293 3.667 3.960 0.001 0.000 0.252 74 G HA3 -0.293 3.667 3.960 0.001 0.000 0.252 74 G C -0.046 174.832 174.900 -0.037 0.000 0.994 74 G CA 0.283 45.468 45.100 0.142 0.000 0.698 74 G HN 0.196 nan 8.290 nan 0.000 0.521 75 L N -0.548 120.696 121.223 0.035 0.000 2.313 75 L HA 0.723 5.064 4.340 0.001 0.000 0.268 75 L C -0.421 176.427 176.870 -0.036 0.000 1.010 75 L CA -1.101 53.718 54.840 -0.033 0.000 0.814 75 L CB 1.712 43.825 42.059 0.090 0.000 1.304 75 L HN 0.084 nan 8.230 nan 0.000 0.441 76 D N 1.893 122.266 120.400 -0.045 0.000 2.446 76 D HA 0.417 5.058 4.640 0.001 0.000 0.251 76 D C -1.111 175.189 176.300 0.000 0.000 1.137 76 D CA -0.196 53.793 54.000 -0.017 0.000 0.890 76 D CB 0.609 41.396 40.800 -0.022 0.000 1.071 76 D HN 0.276 nan 8.370 nan 0.000 0.528 77 L N 2.866 124.069 121.223 -0.033 0.000 2.295 77 L HA 0.479 4.819 4.340 0.001 0.000 0.285 77 L C 0.550 177.310 176.870 -0.183 0.000 1.035 77 L CA -0.610 54.148 54.840 -0.137 0.000 0.806 77 L CB 1.534 43.488 42.059 -0.174 0.000 1.214 77 L HN 0.261 nan 8.230 nan 0.000 0.426 78 Q N 1.771 121.373 119.800 -0.330 0.000 2.445 78 Q HA 0.580 4.920 4.340 0.001 0.000 0.281 78 Q C -1.761 173.857 176.000 -0.636 0.000 1.101 78 Q CA -0.845 54.791 55.803 -0.277 0.000 0.833 78 Q CB 2.963 31.653 28.738 -0.080 0.000 1.416 78 Q HN 0.359 nan 8.270 nan 0.000 0.451 79 Y N -0.584 119.652 120.300 -0.107 0.000 2.499 79 Y HA 0.773 5.324 4.550 0.001 0.000 0.347 79 Y C -0.394 175.442 175.900 -0.107 0.000 0.987 79 Y CA -0.770 57.263 58.100 -0.111 0.000 1.044 79 Y CB 2.335 40.767 38.460 -0.046 0.000 1.245 79 Y HN 0.686 nan 8.280 nan 0.000 0.461 80 A N 1.171 124.001 122.820 0.017 0.000 2.566 80 A HA 0.890 5.210 4.320 0.001 0.000 0.292 80 A C -1.499 176.088 177.584 0.006 0.000 1.112 80 A CA -0.760 51.268 52.037 -0.014 0.000 0.707 80 A CB 1.339 20.285 19.000 -0.090 0.000 1.302 80 A HN 0.907 nan 8.150 nan 0.000 0.409 81 V N -1.396 118.521 119.914 0.005 0.000 2.680 81 V HA 0.817 4.938 4.120 0.001 0.000 0.309 81 V C -0.626 175.470 176.094 0.003 0.000 1.052 81 V CA -0.499 61.811 62.300 0.016 0.000 0.908 81 V CB 1.502 33.342 31.823 0.029 0.000 1.001 81 V HN 0.969 nan 8.190 nan 0.000 0.431 82 Q N 4.346 124.152 119.800 0.009 0.000 2.397 82 Q HA 0.450 4.790 4.340 0.001 0.000 0.260 82 Q C -2.275 173.737 176.000 0.020 0.000 1.002 82 Q CA -1.806 54.000 55.803 0.006 0.000 0.716 82 Q CB 2.908 31.644 28.738 -0.003 0.000 1.258 82 Q HN 0.662 nan 8.270 nan 0.000 0.477 83 P HA -0.085 nan 4.420 nan 0.000 0.216 83 P C 0.086 177.402 177.300 0.026 0.000 1.153 83 P CA 0.786 63.901 63.100 0.025 0.000 0.848 83 P CB 0.368 32.080 31.700 0.020 0.000 0.787 84 S N -0.934 114.779 115.700 0.021 0.000 2.521 84 S HA 0.484 4.954 4.470 0.001 0.000 0.295 84 S C -2.731 171.880 174.600 0.018 0.000 1.098 84 S CA -2.107 56.105 58.200 0.019 0.000 0.999 84 S CB 0.966 64.175 63.200 0.016 0.000 1.034 84 S HN -0.176 nan 8.310 nan 0.000 0.483 85 P HA 0.264 nan 4.420 nan 0.000 0.241 85 P C -0.677 176.634 177.300 0.018 0.000 1.760 85 P CA -0.149 62.963 63.100 0.020 0.000 1.081 85 P CB -0.229 31.483 31.700 0.020 0.000 1.975 86 D N 1.129 121.539 120.400 0.016 0.000 2.325 86 D HA 0.280 4.920 4.640 0.001 0.000 0.225 86 D C 1.159 177.469 176.300 0.018 0.000 1.096 86 D CA 0.641 54.650 54.000 0.015 0.000 0.844 86 D CB 0.163 40.970 40.800 0.012 0.000 0.925 86 D HN 0.380 nan 8.370 nan 0.000 0.513 87 G N -0.104 108.709 108.800 0.022 0.000 2.521 87 G HA2 -0.124 3.836 3.960 0.001 0.000 0.589 87 G HA3 -0.124 3.836 3.960 0.001 0.000 0.589 87 G C 0.470 175.388 174.900 0.031 0.000 1.501 87 G CA -0.862 44.255 45.100 0.029 0.000 0.887 87 G HN 0.091 nan 8.290 nan 0.000 0.654 88 L N 1.150 122.400 121.223 0.045 0.000 2.043 88 L HA -0.171 4.170 4.340 0.001 0.000 0.212 88 L C 3.219 180.118 176.870 0.049 0.000 1.075 88 L CA 2.329 57.197 54.840 0.047 0.000 0.752 88 L CB -0.624 41.476 42.059 0.068 0.000 0.891 88 L HN 0.907 nan 8.230 nan 0.000 0.432 89 A N -0.737 122.122 122.820 0.067 0.000 2.125 89 A HA -0.208 4.113 4.320 0.001 0.000 0.219 89 A C 2.136 179.793 177.584 0.123 0.000 1.156 89 A CA 1.113 53.228 52.037 0.131 0.000 0.671 89 A CB -0.394 18.645 19.000 0.064 0.000 0.794 89 A HN 0.507 nan 8.150 nan 0.000 0.459 90 Q N -0.762 119.063 119.800 0.041 0.000 2.364 90 Q HA -0.104 4.236 4.340 0.001 0.000 0.209 90 Q C 2.284 178.252 176.000 -0.053 0.000 0.977 90 Q CA 0.876 56.685 55.803 0.010 0.000 0.885 90 Q CB -0.348 28.389 28.738 -0.002 0.000 0.941 90 Q HN 0.740 nan 8.270 nan 0.000 0.464 91 A N 0.261 122.995 122.820 -0.143 0.000 1.978 91 A HA -0.170 4.151 4.320 0.001 0.000 0.220 91 A C 1.542 178.822 177.584 -0.506 0.000 1.170 91 A CA 1.164 52.984 52.037 -0.362 0.000 0.636 91 A CB -0.581 18.088 19.000 -0.551 0.000 0.810 91 A HN 0.329 nan 8.150 nan 0.000 0.448 92 F N -0.468 119.466 119.950 -0.027 0.000 2.512 92 F HA 0.110 4.637 4.527 0.001 0.000 0.296 92 F C 1.946 177.741 175.800 -0.010 0.000 1.110 92 F CA 0.535 58.521 58.000 -0.023 0.000 1.446 92 F CB -0.175 38.777 39.000 -0.080 0.000 1.092 92 F HN 0.093 nan 8.300 nan 0.000 0.554 93 L N -0.447 120.825 121.223 0.080 0.000 2.068 93 L HA -0.120 4.220 4.340 0.001 0.000 0.204 93 L C 2.281 179.162 176.870 0.019 0.000 1.076 93 L CA 1.181 56.050 54.840 0.049 0.000 0.753 93 L CB -0.647 41.433 42.059 0.034 0.000 0.910 93 L HN 0.085 nan 8.230 nan 0.000 0.439 94 I N 0.290 120.849 120.570 -0.018 0.000 2.286 94 I HA -0.191 3.979 4.170 0.001 0.000 0.248 94 I C 2.173 178.275 176.117 -0.026 0.000 1.115 94 I CA 1.529 62.810 61.300 -0.031 0.000 1.392 94 I CB -0.487 37.476 38.000 -0.061 0.000 1.065 94 I HN 0.273 nan 8.210 nan 0.000 0.418 95 G N -0.523 108.253 108.800 -0.040 0.000 3.189 95 G HA2 -0.053 3.907 3.960 0.001 0.000 0.225 95 G HA3 -0.053 3.907 3.960 0.001 0.000 0.225 95 G C 1.248 176.231 174.900 0.137 0.000 1.159 95 G CA -0.118 44.996 45.100 0.023 0.000 0.763 95 G HN 0.371 nan 8.290 nan 0.000 0.549 96 E N 1.522 121.781 120.200 0.099 0.000 2.065 96 E HA -0.275 4.075 4.350 0.001 0.000 0.201 96 E C 2.666 179.326 176.600 0.100 0.000 1.016 96 E CA 1.945 58.408 56.400 0.104 0.000 0.818 96 E CB -0.133 29.610 29.700 0.073 0.000 0.749 96 E HN 0.473 nan 8.360 nan 0.000 0.453 97 S N -0.418 115.340 115.700 0.095 0.000 2.419 97 S HA -0.188 4.283 4.470 0.001 0.000 0.233 97 S C 1.896 176.566 174.600 0.117 0.000 1.016 97 S CA 1.051 59.303 58.200 0.086 0.000 0.974 97 S CB -0.568 62.676 63.200 0.073 0.000 0.786 97 S HN 0.477 nan 8.310 nan 0.000 0.492 98 F N 1.929 121.877 119.950 -0.003 0.000 2.234 98 F HA 0.277 4.804 4.527 0.001 0.000 0.296 98 F C 1.800 177.602 175.800 0.003 0.000 1.089 98 F CA 0.747 58.741 58.000 -0.010 0.000 1.343 98 F CB -0.235 38.747 39.000 -0.030 0.000 1.040 98 F HN 0.160 nan 8.300 nan 0.000 0.498 99 I N 0.133 120.698 120.570 -0.009 0.000 2.353 99 I HA -0.016 4.155 4.170 0.001 0.000 0.248 99 I C 2.106 178.160 176.117 -0.105 0.000 1.119 99 I CA 0.813 62.062 61.300 -0.084 0.000 1.417 99 I CB -1.227 36.852 38.000 0.132 0.000 1.078 99 I HN 0.423 nan 8.210 nan 0.000 0.421 100 G N 1.452 110.223 108.800 -0.048 0.000 2.622 100 G HA2 -0.457 3.504 3.960 0.001 0.000 0.307 100 G HA3 -0.457 3.504 3.960 0.001 0.000 0.307 100 G C 0.551 175.443 174.900 -0.013 0.000 1.226 100 G CA 0.901 45.980 45.100 -0.036 0.000 0.997 100 G HN 0.398 nan 8.290 nan 0.000 0.551 101 N N 1.848 120.534 118.700 -0.022 0.000 2.251 101 N HA 0.232 4.972 4.740 0.001 0.000 0.217 101 N C -0.320 175.188 175.510 -0.003 0.000 1.124 101 N CA 0.479 53.526 53.050 -0.006 0.000 0.843 101 N CB 0.109 38.591 38.487 -0.009 0.000 1.024 101 N HN 0.446 nan 8.380 nan 0.000 0.501 102 D N -0.162 120.229 120.400 -0.014 0.000 2.340 102 D HA 0.217 4.857 4.640 0.001 0.000 0.251 102 D C 0.518 176.843 176.300 0.043 0.000 1.080 102 D CA -0.405 53.592 54.000 -0.005 0.000 0.971 102 D CB 1.346 42.115 40.800 -0.051 0.000 1.137 102 D HN 0.038 nan 8.370 nan 0.000 0.475 103 L N 0.430 121.686 121.223 0.056 0.000 2.476 103 L HA 0.218 4.558 4.340 0.001 0.000 0.264 103 L C 0.950 177.895 176.870 0.125 0.000 1.224 103 L CA 0.203 55.104 54.840 0.101 0.000 0.821 103 L CB 0.267 42.384 42.059 0.097 0.000 1.101 103 L HN 0.471 nan 8.230 nan 0.000 0.488 104 S N -0.092 115.722 115.700 0.189 0.000 2.671 104 S HA 0.923 5.393 4.470 0.001 0.000 0.277 104 S C -1.058 173.648 174.600 0.178 0.000 1.165 104 S CA -0.568 57.767 58.200 0.225 0.000 0.822 104 S CB 2.174 65.591 63.200 0.360 0.000 1.150 104 S HN 0.865 nan 8.310 nan 0.000 0.479 105 A N 0.263 123.148 122.820 0.109 0.000 2.520 105 A HA 0.784 5.105 4.320 0.001 0.000 0.298 105 A C -1.790 175.813 177.584 0.032 0.000 1.051 105 A CA -0.607 51.341 52.037 -0.148 0.000 0.690 105 A CB 1.559 20.185 19.000 -0.624 0.000 1.281 105 A HN 1.305 nan 8.150 nan 0.000 0.402 106 L N 2.328 123.621 121.223 0.117 0.000 2.362 106 L HA 0.849 5.190 4.340 0.001 0.000 0.275 106 L C -1.153 175.828 176.870 0.186 0.000 0.998 106 L CA -0.604 54.368 54.840 0.220 0.000 0.820 106 L CB 1.753 44.093 42.059 0.468 0.000 1.270 106 L HN 0.809 nan 8.230 nan 0.000 0.415 107 V N 5.916 125.904 119.914 0.123 0.000 2.735 107 V HA 0.555 4.675 4.120 0.001 0.000 0.310 107 V C -0.539 175.664 176.094 0.182 0.000 1.061 107 V CA -0.761 61.624 62.300 0.141 0.000 0.913 107 V CB 2.216 34.096 31.823 0.095 0.000 1.005 107 V HN 0.736 nan 8.190 nan 0.000 0.428 108 L N 5.248 126.614 121.223 0.239 0.000 2.371 108 L HA 0.411 4.752 4.340 0.001 0.000 0.272 108 L C 1.814 178.792 176.870 0.180 0.000 1.124 108 L CA 0.361 55.330 54.840 0.216 0.000 0.816 108 L CB 0.888 43.103 42.059 0.260 0.000 1.129 108 L HN 0.817 nan 8.230 nan 0.000 0.448 109 G N 0.972 109.852 108.800 0.133 0.000 2.448 109 G HA2 -0.233 3.728 3.960 0.001 0.000 0.219 109 G HA3 -0.233 3.728 3.960 0.001 0.000 0.219 109 G C 0.762 175.752 174.900 0.151 0.000 1.127 109 G CA 0.762 45.938 45.100 0.128 0.000 0.766 109 G HN 0.875 nan 8.290 nan 0.000 0.552 110 D N -0.943 119.533 120.400 0.127 0.000 2.424 110 D HA 0.047 4.687 4.640 0.001 0.000 0.220 110 D C 0.116 176.432 176.300 0.027 0.000 1.150 110 D CA -0.528 53.519 54.000 0.078 0.000 0.831 110 D CB -0.646 40.183 40.800 0.048 0.000 0.981 110 D HN 0.136 nan 8.370 nan 0.000 0.500 111 N N 0.763 119.519 118.700 0.093 0.000 2.419 111 N HA 0.346 5.086 4.740 0.001 0.000 0.277 111 N C -1.200 174.319 175.510 0.014 0.000 1.006 111 N CA -0.549 52.523 53.050 0.037 0.000 0.923 111 N CB 2.087 40.747 38.487 0.289 0.000 1.140 111 N HN 0.135 nan 8.380 nan 0.000 0.488 112 L N 4.072 125.167 121.223 -0.215 0.000 2.343 112 L HA 0.450 4.790 4.340 0.001 0.000 0.278 112 L C -1.500 175.233 176.870 -0.229 0.000 0.996 112 L CA -0.698 54.077 54.840 -0.109 0.000 0.831 112 L CB 0.551 42.469 42.059 -0.236 0.000 1.232 112 L HN 0.492 nan 8.230 nan 0.000 0.413 113 Y N 4.134 124.460 120.300 0.044 0.000 2.420 113 Y HA 0.542 5.092 4.550 0.001 0.000 0.334 113 Y C -0.876 174.942 175.900 -0.137 0.000 1.094 113 Y CA -0.348 57.642 58.100 -0.184 0.000 1.126 113 Y CB 1.786 39.896 38.460 -0.584 0.000 1.217 113 Y HN 0.466 nan 8.280 nan 0.000 0.462 114 Y N 0.591 120.814 120.300 -0.129 0.000 2.436 114 Y HA 0.666 5.216 4.550 0.001 0.000 0.327 114 Y C -0.304 175.710 175.900 0.190 0.000 1.138 114 Y CA -0.532 57.593 58.100 0.042 0.000 1.042 114 Y CB 1.968 40.569 38.460 0.235 0.000 1.302 114 Y HN 0.784 nan 8.280 nan 0.000 0.439 115 G N 2.335 110.965 108.800 -0.283 0.000 2.324 115 G HA2 0.186 4.147 3.960 0.001 0.000 0.293 115 G HA3 0.186 4.147 3.960 0.001 0.000 0.293 115 G C -2.168 172.731 174.900 -0.002 0.000 1.297 115 G CA -1.148 43.941 45.100 -0.018 0.000 0.853 115 G HN 0.851 nan 8.290 nan 0.000 0.535 116 H N 0.499 119.494 119.070 -0.125 0.000 2.803 116 H HA 0.452 5.008 4.556 0.001 0.000 0.330 116 H C 0.534 175.867 175.328 0.008 0.000 1.057 116 H CA 1.434 57.445 56.048 -0.063 0.000 1.458 116 H CB 0.669 30.380 29.762 -0.086 0.000 1.470 116 H HN 0.562 nan 8.280 nan 0.000 0.560 117 D N 3.077 123.187 120.400 -0.483 0.000 2.945 117 D HA -0.272 4.369 4.640 0.001 0.000 0.225 117 D C 0.740 177.036 176.300 -0.007 0.000 1.158 117 D CA 0.944 54.704 54.000 -0.399 0.000 0.805 117 D CB -1.726 38.740 40.800 -0.557 0.000 1.098 117 D HN 0.497 nan 8.370 nan 0.000 0.426 118 F N 1.047 121.013 119.950 0.026 0.000 2.171 118 F HA -0.189 4.339 4.527 0.000 0.000 0.300 118 F C 2.449 178.209 175.800 -0.067 0.000 1.090 118 F CA 2.298 60.306 58.000 0.013 0.000 1.293 118 F CB -0.344 38.668 39.000 0.020 0.000 1.013 118 F HN 0.466 nan 8.300 nan 0.000 0.486 119 H N -0.732 118.271 119.070 -0.111 0.000 2.353 119 H HA -0.182 4.374 4.556 0.001 0.000 0.298 119 H C 1.613 176.819 175.328 -0.204 0.000 1.103 119 H CA 1.913 57.834 56.048 -0.211 0.000 1.293 119 H CB -0.577 29.110 29.762 -0.125 0.000 1.372 119 H HN 0.322 nan 8.280 nan 0.000 0.501 120 E N 0.743 120.670 120.200 -0.454 0.000 2.072 120 E HA -0.050 4.300 4.350 0.001 0.000 0.190 120 E C 2.410 178.886 176.600 -0.207 0.000 0.982 120 E CA 0.807 57.005 56.400 -0.336 0.000 0.803 120 E CB -0.148 29.321 29.700 -0.385 0.000 0.755 120 E HN 0.295 nan 8.360 nan 0.000 0.453 121 L N 0.516 121.625 121.223 -0.189 0.000 2.012 121 L HA -0.161 4.179 4.340 0.001 0.000 0.210 121 L C 1.825 178.539 176.870 -0.259 0.000 1.073 121 L CA 1.672 56.418 54.840 -0.157 0.000 0.748 121 L CB -0.429 41.543 42.059 -0.144 0.000 0.891 121 L HN 0.160 nan 8.230 nan 0.000 0.431 122 L N -0.891 120.075 121.223 -0.429 0.000 2.056 122 L HA -0.098 4.243 4.340 0.001 0.000 0.207 122 L C 2.543 179.243 176.870 -0.283 0.000 1.078 122 L CA 1.269 55.864 54.840 -0.408 0.000 0.749 122 L CB -1.396 40.385 42.059 -0.464 0.000 0.901 122 L HN 0.438 nan 8.230 nan 0.000 0.433 123 G N -0.926 107.761 108.800 -0.189 0.000 2.422 123 G HA2 -0.233 3.727 3.960 0.001 0.000 0.218 123 G HA3 -0.233 3.727 3.960 0.001 0.000 0.218 123 G C 1.724 176.535 174.900 -0.149 0.000 1.146 123 G CA 0.961 45.990 45.100 -0.118 0.000 0.769 123 G HN 0.355 nan 8.290 nan 0.000 0.547 124 S N 1.089 116.690 115.700 -0.166 0.000 2.356 124 S HA -0.028 4.442 4.470 0.001 0.000 0.223 124 S C 2.804 177.266 174.600 -0.230 0.000 1.032 124 S CA 1.236 59.342 58.200 -0.157 0.000 1.005 124 S CB -0.413 62.715 63.200 -0.119 0.000 0.867 124 S HN 0.589 nan 8.310 nan 0.000 0.449 125 A N 0.934 123.534 122.820 -0.367 0.000 1.902 125 A HA -0.070 4.250 4.320 0.001 0.000 0.217 125 A C 2.307 179.524 177.584 -0.611 0.000 1.181 125 A CA 1.861 53.526 52.037 -0.620 0.000 0.623 125 A CB -1.066 17.305 19.000 -1.047 0.000 0.818 125 A HN 0.433 nan 8.150 nan 0.000 0.443 126 S N -0.809 114.576 115.700 -0.525 0.000 2.399 126 S HA -0.204 4.267 4.470 0.001 0.000 0.231 126 S C 2.088 176.654 174.600 -0.057 0.000 1.022 126 S CA 1.673 59.802 58.200 -0.119 0.000 0.983 126 S CB -0.302 62.922 63.200 0.041 0.000 0.803 126 S HN 0.693 nan 8.310 nan 0.000 0.480 127 Q N 0.111 119.852 119.800 -0.099 0.000 2.297 127 Q HA 0.089 4.430 4.340 0.001 0.000 0.204 127 Q C 0.459 176.426 176.000 -0.055 0.000 0.962 127 Q CA 0.511 56.279 55.803 -0.057 0.000 0.879 127 Q CB 0.093 28.795 28.738 -0.060 0.000 0.947 127 Q HN 0.316 nan 8.270 nan 0.000 0.462 128 R N 1.348 121.795 120.500 -0.088 0.000 2.343 128 R HA 0.023 4.364 4.340 0.001 0.000 0.326 128 R C 0.585 176.866 176.300 -0.032 0.000 1.055 128 R CA 0.198 56.256 56.100 -0.071 0.000 0.961 128 R CB 0.410 30.643 30.300 -0.112 0.000 0.978 128 R HN 0.331 nan 8.270 nan 0.000 0.443 129 Q N 0.552 120.345 119.800 -0.012 0.000 2.408 129 Q HA -0.002 4.339 4.340 0.001 0.000 0.205 129 Q C 0.202 176.218 176.000 0.026 0.000 0.919 129 Q CA 0.652 56.463 55.803 0.013 0.000 0.932 129 Q CB 0.847 29.592 28.738 0.013 0.000 1.058 129 Q HN 0.624 nan 8.270 nan 0.000 0.517 130 T N -3.245 111.319 114.554 0.017 0.000 2.893 130 T HA 0.697 5.048 4.350 0.001 0.000 0.291 130 T C 0.489 175.209 174.700 0.034 0.000 1.028 130 T CA -0.258 61.866 62.100 0.040 0.000 0.995 130 T CB 2.179 71.069 68.868 0.036 0.000 1.051 130 T HN 0.320 nan 8.240 nan 0.000 0.470 131 G N 1.073 109.932 108.800 0.097 0.000 2.569 131 G HA2 0.345 4.305 3.960 0.001 0.000 0.259 131 G HA3 0.345 4.305 3.960 0.001 0.000 0.259 131 G C -0.107 174.689 174.900 -0.174 0.000 1.263 131 G CA -0.042 45.114 45.100 0.093 0.000 0.928 131 G HN 1.951 nan 8.290 nan 0.000 0.572 132 A N -1.309 121.259 122.820 -0.420 0.000 2.469 132 A HA 0.932 5.252 4.320 0.001 0.000 0.299 132 A C -0.112 177.254 177.584 -0.364 0.000 1.098 132 A CA 0.689 52.380 52.037 -0.577 0.000 0.737 132 A CB 1.847 20.159 19.000 -1.146 0.000 1.312 132 A HN 1.928 nan 8.150 nan 0.000 0.414 133 S N -0.385 115.104 115.700 -0.352 0.000 2.538 133 S HA 0.762 5.232 4.470 0.001 0.000 0.288 133 S C -0.435 173.936 174.600 -0.382 0.000 1.108 133 S CA -0.289 57.691 58.200 -0.367 0.000 0.971 133 S CB 1.533 64.483 63.200 -0.415 0.000 1.041 133 S HN 1.839 nan 8.310 nan 0.000 0.483 134 V N -0.555 119.052 119.914 -0.512 0.000 3.181 134 V HA 0.838 4.958 4.120 0.001 0.000 0.308 134 V C -1.877 173.758 176.094 -0.765 0.000 1.214 134 V CA -1.105 60.935 62.300 -0.433 0.000 1.053 134 V CB 1.469 33.244 31.823 -0.080 0.000 1.069 134 V HN 0.708 nan 8.190 nan 0.000 0.441 135 F N 0.743 120.629 119.950 -0.107 0.000 2.520 135 F HA 0.915 5.443 4.527 0.000 0.000 0.322 135 F C 0.472 176.242 175.800 -0.051 0.000 1.103 135 F CA -0.273 57.674 58.000 -0.088 0.000 0.926 135 F CB 2.227 41.134 39.000 -0.155 0.000 1.154 135 F HN 0.929 nan 8.300 nan 0.000 0.453 136 A N 2.858 125.812 122.820 0.223 0.000 2.330 136 A HA 0.733 5.053 4.320 0.001 0.000 0.327 136 A C -2.162 175.702 177.584 0.467 0.000 1.155 136 A CA -0.633 51.585 52.037 0.303 0.000 0.803 136 A CB 0.866 20.095 19.000 0.381 0.000 1.208 136 A HN 0.766 nan 8.150 nan 0.000 0.477 137 Y N 2.276 122.756 120.300 0.299 0.000 2.386 137 Y HA 0.317 4.868 4.550 0.001 0.000 0.334 137 Y C -0.048 175.966 175.900 0.191 0.000 1.002 137 Y CA -0.566 57.706 58.100 0.286 0.000 1.068 137 Y CB 1.210 39.747 38.460 0.128 0.000 1.203 137 Y HN 0.833 nan 8.280 nan 0.000 0.443 138 H N 5.786 124.694 119.070 -0.269 0.000 3.046 138 H HA 0.385 4.942 4.556 0.001 0.000 0.303 138 H C -0.748 174.415 175.328 -0.275 0.000 1.002 138 H CA 1.088 56.766 56.048 -0.616 0.000 1.460 138 H CB 0.368 29.745 29.762 -0.640 0.000 1.493 138 H HN 0.608 nan 8.280 nan 0.000 0.559 139 V N 3.350 123.135 119.914 -0.215 0.000 3.040 139 V HA 0.175 4.296 4.120 0.001 0.000 0.312 139 V C 0.776 176.857 176.094 -0.022 0.000 1.115 139 V CA -1.017 61.309 62.300 0.043 0.000 0.998 139 V CB 1.796 33.739 31.823 0.199 0.000 1.042 139 V HN 0.585 nan 8.190 nan 0.000 0.433 140 L N 1.557 122.824 121.223 0.073 0.000 2.109 140 L HA 0.191 4.531 4.340 0.001 0.000 0.207 140 L C 1.009 177.907 176.870 0.047 0.000 1.086 140 L CA 2.097 56.970 54.840 0.056 0.000 0.760 140 L CB -0.463 41.633 42.059 0.061 0.000 0.910 140 L HN 1.066 nan 8.230 nan 0.000 0.437 141 D N -1.775 118.678 120.400 0.089 0.000 2.517 141 D HA 0.198 4.839 4.640 0.001 0.000 0.301 141 D C -2.058 174.320 176.300 0.130 0.000 1.202 141 D CA -2.155 51.891 54.000 0.077 0.000 0.910 141 D CB 0.240 41.069 40.800 0.048 0.000 1.021 141 D HN 0.170 nan 8.370 nan 0.000 0.499 142 P HA -0.197 nan 4.420 nan 0.000 0.219 142 P C 1.277 178.659 177.300 0.137 0.000 1.146 142 P CA 1.111 64.313 63.100 0.170 0.000 0.808 142 P CB 0.308 32.054 31.700 0.077 0.000 0.779 143 E N 0.858 121.091 120.200 0.057 0.000 2.333 143 E HA -0.199 4.152 4.350 0.001 0.000 0.198 143 E C 1.889 178.464 176.600 -0.042 0.000 1.007 143 E CA 0.791 57.201 56.400 0.017 0.000 0.845 143 E CB -0.826 28.874 29.700 -0.000 0.000 0.766 143 E HN 0.270 nan 8.360 nan 0.000 0.507 144 R N -0.694 119.725 120.500 -0.134 0.000 2.313 144 R HA 0.088 4.429 4.340 0.001 0.000 0.199 144 R C -0.171 175.808 176.300 -0.536 0.000 0.958 144 R CA 0.270 56.132 56.100 -0.397 0.000 1.047 144 R CB 0.235 30.112 30.300 -0.705 0.000 0.955 144 R HN 0.126 nan 8.270 nan 0.000 0.481 145 Y N -2.504 117.859 120.300 0.105 0.000 2.669 145 Y HA 0.432 4.983 4.550 0.001 0.000 0.335 145 Y C 0.569 176.548 175.900 0.132 0.000 1.116 145 Y CA -1.306 56.886 58.100 0.152 0.000 1.081 145 Y CB 1.044 39.643 38.460 0.230 0.000 1.297 145 Y HN -0.118 nan 8.280 nan 0.000 0.484 146 G N 0.678 109.692 108.800 0.357 0.000 2.365 146 G HA2 0.432 4.393 3.960 0.001 0.000 0.249 146 G HA3 0.432 4.393 3.960 0.001 0.000 0.249 146 G C -1.219 173.805 174.900 0.206 0.000 1.288 146 G CA -0.136 45.101 45.100 0.229 0.000 0.887 146 G HN 0.319 nan 8.290 nan 0.000 0.524 147 V N 2.978 122.976 119.914 0.141 0.000 2.540 147 V HA 0.431 4.552 4.120 0.001 0.000 0.302 147 V C -0.084 176.037 176.094 0.045 0.000 1.035 147 V CA -0.869 61.501 62.300 0.117 0.000 0.873 147 V CB 1.667 33.552 31.823 0.103 0.000 0.992 147 V HN 0.588 nan 8.190 nan 0.000 0.428 148 V N 4.843 124.763 119.914 0.010 0.000 2.398 148 V HA 0.539 4.660 4.120 0.001 0.000 0.286 148 V C -0.115 175.792 176.094 -0.312 0.000 1.026 148 V CA -0.167 62.023 62.300 -0.184 0.000 0.868 148 V CB 1.594 33.250 31.823 -0.277 0.000 0.982 148 V HN 1.021 nan 8.190 nan 0.000 0.443 149 E N 5.370 125.365 120.200 -0.341 0.000 2.191 149 E HA 0.470 4.821 4.350 0.001 0.000 0.278 149 E C -1.614 174.717 176.600 -0.448 0.000 0.972 149 E CA -0.538 55.709 56.400 -0.255 0.000 0.804 149 E CB 1.290 30.940 29.700 -0.084 0.000 1.110 149 E HN 0.642 nan 8.360 nan 0.000 0.394 150 F N 2.351 122.307 119.950 0.011 0.000 2.522 150 F HA 0.206 4.733 4.527 0.001 0.000 0.324 150 F C 0.559 176.359 175.800 0.000 0.000 1.077 150 F CA -0.975 57.016 58.000 -0.016 0.000 0.944 150 F CB 1.193 40.157 39.000 -0.058 0.000 1.175 150 F HN 0.464 nan 8.300 nan 0.000 0.468 151 D N 0.445 120.950 120.400 0.176 0.000 2.433 151 D HA 0.062 4.702 4.640 0.001 0.000 0.255 151 D C 0.759 177.116 176.300 0.094 0.000 1.226 151 D CA -0.373 53.688 54.000 0.103 0.000 1.015 151 D CB 0.509 41.349 40.800 0.066 0.000 1.091 151 D HN 0.346 nan 8.370 nan 0.000 0.527 152 Q N -0.206 119.630 119.800 0.060 0.000 2.226 152 Q HA -0.021 4.320 4.340 0.001 0.000 0.204 152 Q C 1.856 177.871 176.000 0.025 0.000 0.975 152 Q CA 1.584 57.412 55.803 0.042 0.000 0.866 152 Q CB -0.611 28.146 28.738 0.032 0.000 0.915 152 Q HN 0.782 nan 8.270 nan 0.000 0.440 153 G N -0.680 108.135 108.800 0.026 0.000 3.026 153 G HA2 0.238 4.199 3.960 0.001 0.000 0.208 153 G HA3 0.238 4.199 3.960 0.001 0.000 0.208 153 G C 0.896 175.793 174.900 -0.004 0.000 1.169 153 G CA 0.362 45.467 45.100 0.009 0.000 0.788 153 G HN 0.455 nan 8.290 nan 0.000 0.533 154 G N -0.314 108.488 108.800 0.002 0.000 2.143 154 G HA2 -0.260 3.700 3.960 0.001 0.000 0.249 154 G HA3 -0.260 3.700 3.960 0.001 0.000 0.249 154 G C 0.297 175.239 174.900 0.071 0.000 0.981 154 G CA 0.378 45.438 45.100 -0.067 0.000 0.665 154 G HN 0.622 nan 8.290 nan 0.000 0.528 155 K N 0.580 121.068 120.400 0.146 0.000 2.143 155 K HA 0.716 5.036 4.320 0.001 0.000 0.272 155 K C 0.669 177.420 176.600 0.251 0.000 1.001 155 K CA 0.109 56.499 56.287 0.173 0.000 0.915 155 K CB 1.632 34.179 32.500 0.078 0.000 1.047 155 K HN 0.575 nan 8.250 nan 0.000 0.458 156 A N 2.946 125.882 122.820 0.193 0.000 2.492 156 A HA 0.200 4.520 4.320 0.001 0.000 0.254 156 A C 0.743 178.283 177.584 -0.074 0.000 1.091 156 A CA -0.087 51.893 52.037 -0.095 0.000 0.768 156 A CB -0.673 18.233 19.000 -0.155 0.000 1.028 156 A HN 0.976 nan 8.150 nan 0.000 0.498 157 I N 0.194 120.694 120.570 -0.116 0.000 4.403 157 I HA 0.326 4.496 4.170 0.001 0.000 0.331 157 I C 0.375 176.456 176.117 -0.060 0.000 1.327 157 I CA 0.427 61.694 61.300 -0.055 0.000 1.175 157 I CB 0.272 38.260 38.000 -0.020 0.000 1.165 157 I HN 0.555 nan 8.210 nan 0.000 0.413 158 S N 0.950 116.591 115.700 -0.098 0.000 2.552 158 S HA 0.725 5.195 4.470 0.001 0.000 0.272 158 S C -1.305 173.248 174.600 -0.077 0.000 1.150 158 S CA -0.740 57.422 58.200 -0.064 0.000 0.849 158 S CB 1.865 65.043 63.200 -0.037 0.000 1.113 158 S HN 0.232 nan 8.310 nan 0.000 0.458 159 L N 1.457 122.660 121.223 -0.034 0.000 2.381 159 L HA 0.754 5.095 4.340 0.001 0.000 0.268 159 L C -0.508 176.370 176.870 0.013 0.000 0.997 159 L CA -0.537 54.297 54.840 -0.010 0.000 0.818 159 L CB 2.168 44.236 42.059 0.014 0.000 1.310 159 L HN 0.809 nan 8.230 nan 0.000 0.416 160 E N 1.215 121.433 120.200 0.030 0.000 2.304 160 E HA 0.249 4.599 4.350 0.001 0.000 0.277 160 E C -1.576 175.060 176.600 0.060 0.000 0.898 160 E CA -0.817 55.606 56.400 0.038 0.000 0.764 160 E CB 3.023 32.741 29.700 0.030 0.000 1.216 160 E HN 0.379 nan 8.360 nan 0.000 0.419 161 E N 2.745 122.981 120.200 0.059 0.000 2.194 161 E HA 0.113 4.464 4.350 0.001 0.000 0.284 161 E C -0.994 175.641 176.600 0.058 0.000 1.035 161 E CA -0.222 56.222 56.400 0.074 0.000 0.836 161 E CB 0.334 30.075 29.700 0.068 0.000 1.070 161 E HN 0.401 nan 8.360 nan 0.000 0.401 162 K N 3.714 124.154 120.400 0.065 0.000 3.451 162 K HA -0.150 4.171 4.320 0.001 0.000 0.273 162 K C -2.195 174.420 176.600 0.025 0.000 0.944 162 K CA 0.573 56.880 56.287 0.034 0.000 0.734 162 K CB -1.385 31.120 32.500 0.008 0.000 1.437 162 K HN 0.539 nan 8.250 nan 0.000 0.454 163 P HA -0.052 nan 4.420 nan 0.000 0.268 163 P C 0.929 178.240 177.300 0.019 0.000 1.205 163 P CA 0.076 63.192 63.100 0.027 0.000 0.771 163 P CB 0.738 32.458 31.700 0.034 0.000 0.858 164 L N 1.533 122.764 121.223 0.014 0.000 2.093 164 L HA -0.088 4.252 4.340 0.001 0.000 0.208 164 L C 1.115 177.993 176.870 0.014 0.000 1.085 164 L CA 1.634 56.481 54.840 0.010 0.000 0.755 164 L CB -0.326 41.738 42.059 0.009 0.000 0.904 164 L HN 0.447 nan 8.230 nan 0.000 0.435 165 E N 0.017 120.228 120.200 0.018 0.000 2.683 165 E HA 0.240 4.590 4.350 0.001 0.000 0.224 165 E C -2.293 174.323 176.600 0.027 0.000 1.046 165 E CA -1.915 54.498 56.400 0.021 0.000 0.811 165 E CB 0.933 30.645 29.700 0.019 0.000 1.296 165 E HN 0.049 nan 8.360 nan 0.000 0.421 166 P HA -0.014 nan 4.420 nan 0.000 0.265 166 P C 0.058 177.384 177.300 0.043 0.000 1.193 166 P CA 0.049 63.173 63.100 0.040 0.000 0.765 166 P CB 0.819 32.545 31.700 0.043 0.000 0.823 167 K N 0.446 120.875 120.400 0.047 0.000 2.426 167 K HA 0.118 4.438 4.320 0.001 0.000 0.193 167 K C 0.716 177.364 176.600 0.081 0.000 1.028 167 K CA 0.311 56.630 56.287 0.052 0.000 1.047 167 K CB 0.145 32.667 32.500 0.037 0.000 0.821 167 K HN 0.644 nan 8.250 nan 0.000 0.513 168 S N -1.299 114.457 115.700 0.094 0.000 2.661 168 S HA 0.266 4.736 4.470 0.001 0.000 0.268 168 S C -0.734 173.907 174.600 0.069 0.000 1.162 168 S CA -1.068 57.219 58.200 0.146 0.000 0.817 168 S CB 0.775 64.146 63.200 0.284 0.000 1.141 168 S HN -0.058 nan 8.310 nan 0.000 0.477 169 N N 0.104 118.783 118.700 -0.035 0.000 2.279 169 N HA 0.246 4.986 4.740 0.001 0.000 0.226 169 N C -1.537 173.684 175.510 -0.482 0.000 1.126 169 N CA 0.180 53.029 53.050 -0.334 0.000 0.846 169 N CB -0.076 37.995 38.487 -0.694 0.000 1.050 169 N HN 0.537 nan 8.380 nan 0.000 0.502 170 Y N 0.773 121.083 120.300 0.017 0.000 2.369 170 Y HA 0.482 5.032 4.550 0.001 0.000 0.337 170 Y C 0.426 176.400 175.900 0.124 0.000 0.961 170 Y CA -0.984 57.187 58.100 0.120 0.000 1.186 170 Y CB 1.076 39.722 38.460 0.309 0.000 1.139 170 Y HN -0.054 nan 8.280 nan 0.000 0.494 171 A N 3.156 126.117 122.820 0.235 0.000 2.354 171 A HA 0.546 4.866 4.320 0.001 0.000 0.269 171 A C -0.485 177.163 177.584 0.107 0.000 1.109 171 A CA -0.575 51.580 52.037 0.197 0.000 0.800 171 A CB 0.282 19.393 19.000 0.185 0.000 1.045 171 A HN 0.546 nan 8.150 nan 0.000 0.489 172 V N 3.539 123.511 119.914 0.096 0.000 2.408 172 V HA 0.288 4.408 4.120 0.001 0.000 0.267 172 V C 1.210 177.224 176.094 -0.133 0.000 1.047 172 V CA 0.161 62.479 62.300 0.031 0.000 0.937 172 V CB 0.469 32.373 31.823 0.134 0.000 0.999 172 V HN 1.111 nan 8.190 nan 0.000 0.472 173 T N 2.096 116.378 114.554 -0.453 0.000 2.726 173 T HA 0.295 4.645 4.350 0.001 0.000 0.294 173 T C 1.009 175.431 174.700 -0.463 0.000 1.013 173 T CA 0.076 61.604 62.100 -0.953 0.000 0.996 173 T CB 1.182 69.117 68.868 -1.554 0.000 1.016 173 T HN 0.818 nan 8.240 nan 0.000 0.529 174 G N 0.623 109.309 108.800 -0.190 0.000 3.581 174 G HA2 0.461 4.421 3.960 0.001 0.000 0.255 174 G HA3 0.461 4.421 3.960 0.001 0.000 0.255 174 G C -0.618 174.133 174.900 -0.249 0.000 1.121 174 G CA -0.352 44.717 45.100 -0.053 0.000 1.739 174 G HN 0.705 nan 8.290 nan 0.000 0.646 175 L N 0.518 121.264 121.223 -0.795 0.000 2.516 175 L HA 0.678 5.018 4.340 0.001 0.000 0.267 175 L C -1.946 174.559 176.870 -0.609 0.000 0.957 175 L CA -1.505 53.036 54.840 -0.498 0.000 0.860 175 L CB 1.198 43.045 42.059 -0.353 0.000 1.265 175 L HN 0.182 nan 8.230 nan 0.000 0.403 176 Y N 4.496 124.777 120.300 -0.032 0.000 2.470 176 Y HA 0.663 5.214 4.550 0.001 0.000 0.341 176 Y C -1.075 174.539 175.900 -0.477 0.000 1.021 176 Y CA -0.814 57.169 58.100 -0.194 0.000 1.025 176 Y CB 1.879 40.243 38.460 -0.161 0.000 1.266 176 Y HN 0.366 nan 8.280 nan 0.000 0.448 177 F N 2.697 122.394 119.950 -0.421 0.000 2.467 177 F HA 0.606 5.133 4.527 0.001 0.000 0.336 177 F C -0.850 174.570 175.800 -0.633 0.000 1.123 177 F CA -1.275 56.517 58.000 -0.348 0.000 0.964 177 F CB 1.042 39.924 39.000 -0.197 0.000 1.136 177 F HN 0.367 nan 8.300 nan 0.000 0.447 178 Y N 1.156 121.497 120.300 0.068 0.000 2.536 178 Y HA 0.374 4.925 4.550 0.001 0.000 0.347 178 Y C 0.016 175.930 175.900 0.023 0.000 1.000 178 Y CA -1.354 56.712 58.100 -0.058 0.000 1.051 178 Y CB 1.445 39.842 38.460 -0.104 0.000 1.259 178 Y HN 0.572 nan 8.280 nan 0.000 0.468 179 D N -0.150 120.382 120.400 0.220 0.000 2.496 179 D HA 0.093 4.733 4.640 0.001 0.000 0.283 179 D C 0.341 176.747 176.300 0.177 0.000 1.214 179 D CA -0.322 53.783 54.000 0.175 0.000 1.089 179 D CB 0.300 41.194 40.800 0.156 0.000 1.141 179 D HN 0.502 nan 8.370 nan 0.000 0.580 180 Q N -1.257 118.616 119.800 0.122 0.000 2.488 180 Q HA -0.001 4.339 4.340 0.001 0.000 0.211 180 Q C 1.782 177.815 176.000 0.054 0.000 0.967 180 Q CA 0.904 56.756 55.803 0.081 0.000 0.926 180 Q CB -0.194 28.575 28.738 0.051 0.000 0.992 180 Q HN 0.469 nan 8.270 nan 0.000 0.506 181 Q N -0.630 119.216 119.800 0.076 0.000 2.378 181 Q HA -0.031 4.309 4.340 0.001 0.000 0.205 181 Q C 1.914 177.854 176.000 -0.100 0.000 0.954 181 Q CA 0.689 56.478 55.803 -0.024 0.000 0.901 181 Q CB 0.025 28.709 28.738 -0.091 0.000 0.981 181 Q HN 0.259 nan 8.270 nan 0.000 0.483 182 V N 0.283 120.155 119.914 -0.070 0.000 2.343 182 V HA -0.226 3.895 4.120 0.001 0.000 0.247 182 V C 2.045 177.962 176.094 -0.295 0.000 1.051 182 V CA 1.414 63.520 62.300 -0.324 0.000 1.036 182 V CB -0.099 31.266 31.823 -0.762 0.000 0.654 182 V HN 0.196 nan 8.190 nan 0.000 0.451 183 V N 0.482 120.329 119.914 -0.112 0.000 2.287 183 V HA -0.249 3.872 4.120 0.001 0.000 0.248 183 V C 2.362 178.430 176.094 -0.044 0.000 1.053 183 V CA 2.508 64.800 62.300 -0.013 0.000 1.027 183 V CB -0.857 30.994 31.823 0.048 0.000 0.646 183 V HN 0.585 nan 8.190 nan 0.000 0.447 184 D N -0.178 120.183 120.400 -0.064 0.000 2.144 184 D HA -0.104 4.537 4.640 0.001 0.000 0.199 184 D C 2.050 178.290 176.300 -0.100 0.000 0.984 184 D CA 1.191 55.149 54.000 -0.069 0.000 0.834 184 D CB -0.207 40.554 40.800 -0.065 0.000 0.955 184 D HN 0.414 nan 8.370 nan 0.000 0.465 185 I N 1.169 121.644 120.570 -0.159 0.000 2.142 185 I HA -0.273 3.898 4.170 0.001 0.000 0.240 185 I C 2.475 178.511 176.117 -0.136 0.000 1.078 185 I CA 1.174 62.364 61.300 -0.184 0.000 1.343 185 I CB -0.232 37.594 38.000 -0.289 0.000 1.046 185 I HN -0.069 nan 8.210 nan 0.000 0.405 186 A N 0.719 123.458 122.820 -0.134 0.000 1.940 186 A HA -0.208 4.112 4.320 0.001 0.000 0.219 186 A C 2.347 179.915 177.584 -0.026 0.000 1.176 186 A CA 1.525 53.524 52.037 -0.064 0.000 0.631 186 A CB -0.597 18.404 19.000 0.002 0.000 0.814 186 A HN 0.351 nan 8.150 nan 0.000 0.446 187 R N -0.547 119.937 120.500 -0.027 0.000 2.189 187 R HA -0.059 4.282 4.340 0.001 0.000 0.223 187 R C 0.598 176.884 176.300 -0.024 0.000 1.092 187 R CA 1.142 57.233 56.100 -0.015 0.000 0.989 187 R CB -0.142 30.151 30.300 -0.012 0.000 0.876 187 R HN 0.409 nan 8.270 nan 0.000 0.457 188 D N 0.156 120.533 120.400 -0.039 0.000 2.339 188 D HA 0.069 4.710 4.640 0.001 0.000 0.217 188 D C 0.357 176.637 176.300 -0.033 0.000 1.050 188 D CA 0.356 54.333 54.000 -0.038 0.000 0.856 188 D CB 0.297 41.066 40.800 -0.051 0.000 0.922 188 D HN 0.107 nan 8.370 nan 0.000 0.518 189 L N 0.968 122.172 121.223 -0.031 0.000 2.418 189 L HA 0.198 4.539 4.340 0.001 0.000 0.265 189 L C 0.729 177.590 176.870 -0.014 0.000 1.143 189 L CA -0.217 54.608 54.840 -0.025 0.000 0.809 189 L CB 0.736 42.782 42.059 -0.023 0.000 1.124 189 L HN -0.352 nan 8.230 nan 0.000 0.456 190 K N 1.754 122.148 120.400 -0.011 0.000 2.281 190 K HA 0.508 4.828 4.320 0.001 0.000 0.242 190 K C -2.446 174.153 176.600 -0.002 0.000 0.971 190 K CA -2.209 54.074 56.287 -0.005 0.000 0.834 190 K CB 1.210 33.707 32.500 -0.006 0.000 1.181 190 K HN 0.164 nan 8.250 nan 0.000 0.435 191 P HA 0.003 nan 4.420 nan 0.000 0.268 191 P C -0.070 177.233 177.300 0.005 0.000 1.204 191 P CA 0.078 63.181 63.100 0.005 0.000 0.768 191 P CB 0.468 32.171 31.700 0.005 0.000 0.842 192 S N 4.074 119.778 115.700 0.007 0.000 2.608 192 S HA 0.199 4.669 4.470 0.001 0.000 0.261 192 S C -1.471 173.133 174.600 0.007 0.000 1.314 192 S CA -0.772 57.433 58.200 0.008 0.000 0.992 192 S CB -0.358 62.850 63.200 0.012 0.000 0.935 192 S HN 0.244 nan 8.310 nan 0.000 0.564 193 P HA -0.174 nan 4.420 nan 0.000 0.217 193 P C 1.325 178.629 177.300 0.006 0.000 1.151 193 P CA 1.532 64.636 63.100 0.006 0.000 0.849 193 P CB -0.134 31.570 31.700 0.006 0.000 0.787 194 R N -1.274 119.230 120.500 0.008 0.000 2.323 194 R HA 0.220 4.560 4.340 0.001 0.000 0.198 194 R C 1.043 177.348 176.300 0.008 0.000 0.988 194 R CA 0.881 56.985 56.100 0.007 0.000 1.041 194 R CB -0.938 29.367 30.300 0.008 0.000 0.926 194 R HN 0.138 nan 8.270 nan 0.000 0.476 195 G N 0.490 109.295 108.800 0.008 0.000 2.130 195 G HA2 -0.181 3.780 3.960 0.001 0.000 0.216 195 G HA3 -0.181 3.780 3.960 0.001 0.000 0.216 195 G C -0.640 174.267 174.900 0.011 0.000 0.999 195 G CA -0.195 44.910 45.100 0.008 0.000 0.686 195 G HN 0.357 nan 8.290 nan 0.000 0.515 196 E N -0.379 119.829 120.200 0.014 0.000 2.256 196 E HA 0.496 4.847 4.350 0.001 0.000 0.267 196 E C 0.073 176.683 176.600 0.017 0.000 0.892 196 E CA -0.907 55.503 56.400 0.018 0.000 0.775 196 E CB 1.716 31.430 29.700 0.024 0.000 1.207 196 E HN 0.164 nan 8.360 nan 0.000 0.420 197 L N 2.952 124.186 121.223 0.018 0.000 2.295 197 L HA 0.129 4.469 4.340 0.001 0.000 0.288 197 L C 0.205 177.088 176.870 0.023 0.000 1.079 197 L CA -0.061 54.789 54.840 0.017 0.000 0.830 197 L CB 0.279 42.349 42.059 0.019 0.000 1.200 197 L HN 0.237 nan 8.230 nan 0.000 0.438 198 E N 3.224 123.435 120.200 0.018 0.000 2.249 198 E HA 0.035 4.385 4.350 0.001 0.000 0.280 198 E C 0.769 177.377 176.600 0.013 0.000 1.016 198 E CA -0.385 56.030 56.400 0.025 0.000 0.830 198 E CB 2.566 32.282 29.700 0.028 0.000 1.081 198 E HN 0.463 nan 8.360 nan 0.000 0.395 199 I N 2.533 123.109 120.570 0.010 0.000 2.394 199 I HA -0.215 3.955 4.170 0.001 0.000 0.251 199 I C 1.820 177.930 176.117 -0.011 0.000 1.136 199 I CA 1.579 62.849 61.300 -0.050 0.000 1.425 199 I CB -0.028 37.859 38.000 -0.187 0.000 1.079 199 I HN 0.437 nan 8.210 nan 0.000 0.425 200 T N 0.212 114.790 114.554 0.039 0.000 2.915 200 T HA -0.124 4.226 4.350 0.001 0.000 0.269 200 T C 1.451 176.178 174.700 0.045 0.000 1.071 200 T CA 1.467 63.606 62.100 0.065 0.000 1.132 200 T CB -0.276 68.640 68.868 0.079 0.000 0.878 200 T HN 0.342 nan 8.240 nan 0.000 0.479 201 D N 0.693 121.107 120.400 0.024 0.000 2.123 201 D HA -0.009 4.631 4.640 0.001 0.000 0.200 201 D C 2.255 178.554 176.300 -0.003 0.000 0.976 201 D CA 0.460 54.465 54.000 0.008 0.000 0.831 201 D CB -0.477 40.320 40.800 -0.004 0.000 0.974 201 D HN 0.173 nan 8.370 nan 0.000 0.469 202 V N 1.749 121.652 119.914 -0.018 0.000 2.287 202 V HA -0.255 3.866 4.120 0.001 0.000 0.248 202 V C 2.031 178.203 176.094 0.130 0.000 1.053 202 V CA 1.593 63.872 62.300 -0.035 0.000 1.027 202 V CB -0.461 31.269 31.823 -0.155 0.000 0.646 202 V HN 0.198 nan 8.190 nan 0.000 0.447 203 N N -0.067 118.729 118.700 0.160 0.000 2.166 203 N HA -0.167 4.573 4.740 0.001 0.000 0.186 203 N C 1.978 177.594 175.510 0.177 0.000 1.019 203 N CA 1.348 54.538 53.050 0.232 0.000 0.856 203 N CB -0.445 38.145 38.487 0.172 0.000 0.993 203 N HN 0.442 nan 8.380 nan 0.000 0.426 204 R N 0.849 121.406 120.500 0.095 0.000 2.081 204 R HA -0.015 4.326 4.340 0.001 0.000 0.235 204 R C 2.060 178.383 176.300 0.038 0.000 1.131 204 R CA 1.240 57.373 56.100 0.055 0.000 0.960 204 R CB -0.170 30.145 30.300 0.025 0.000 0.856 204 R HN 0.178 nan 8.270 nan 0.000 0.436 205 A N 0.093 122.917 122.820 0.005 0.000 1.917 205 A HA -0.219 4.102 4.320 0.001 0.000 0.219 205 A C 1.917 179.449 177.584 -0.088 0.000 1.182 205 A CA 1.440 53.429 52.037 -0.081 0.000 0.633 205 A CB -0.868 18.026 19.000 -0.177 0.000 0.819 205 A HN 0.479 nan 8.150 nan 0.000 0.448 206 Y N -1.056 119.240 120.300 -0.006 0.000 2.145 206 Y HA -0.168 4.382 4.550 0.001 0.000 0.286 206 Y C 2.295 178.195 175.900 -0.001 0.000 1.145 206 Y CA 1.358 59.462 58.100 0.007 0.000 1.148 206 Y CB -0.450 38.035 38.460 0.042 0.000 0.981 206 Y HN 0.341 nan 8.280 nan 0.000 0.507 207 L N 0.711 122.029 121.223 0.158 0.000 2.043 207 L HA -0.237 4.103 4.340 0.001 0.000 0.212 207 L C 1.876 178.770 176.870 0.041 0.000 1.075 207 L CA 1.907 56.791 54.840 0.075 0.000 0.752 207 L CB -0.627 41.458 42.059 0.044 0.000 0.891 207 L HN 0.237 nan 8.230 nan 0.000 0.432 208 E N -0.849 119.366 120.200 0.025 0.000 2.347 208 E HA -0.140 4.210 4.350 0.001 0.000 0.196 208 E C 1.690 178.289 176.600 -0.002 0.000 1.008 208 E CA 0.508 56.910 56.400 0.003 0.000 0.852 208 E CB 0.006 29.699 29.700 -0.012 0.000 0.783 208 E HN 0.530 nan 8.360 nan 0.000 0.505 209 R N -0.504 119.999 120.500 0.004 0.000 2.393 209 R HA 0.111 4.451 4.340 0.001 0.000 0.244 209 R C 0.870 177.185 176.300 0.024 0.000 0.920 209 R CA 0.410 56.511 56.100 0.001 0.000 1.076 209 R CB 0.834 31.121 30.300 -0.021 0.000 1.119 209 R HN 0.156 nan 8.270 nan 0.000 0.524 210 G N 1.531 110.352 108.800 0.034 0.000 2.160 210 G HA2 -0.321 3.639 3.960 0.001 0.000 0.251 210 G HA3 -0.321 3.639 3.960 0.001 0.000 0.251 210 G C 0.418 175.347 174.900 0.048 0.000 1.008 210 G CA 0.277 45.396 45.100 0.032 0.000 0.724 210 G HN 0.440 nan 8.290 nan 0.000 0.514 211 Q N -1.375 118.480 119.800 0.091 0.000 2.155 211 Q HA 0.420 4.760 4.340 0.001 0.000 0.220 211 Q C 0.225 176.289 176.000 0.107 0.000 0.819 211 Q CA -0.430 55.445 55.803 0.120 0.000 1.032 211 Q CB 0.960 29.823 28.738 0.209 0.000 1.151 211 Q HN 0.395 nan 8.270 nan 0.000 0.487 212 L N 1.323 122.589 121.223 0.071 0.000 2.255 212 L HA 0.327 4.667 4.340 0.001 0.000 0.289 212 L C -0.599 176.238 176.870 -0.054 0.000 1.046 212 L CA 0.116 54.953 54.840 -0.005 0.000 0.816 212 L CB 1.459 43.538 42.059 0.034 0.000 1.197 212 L HN -0.147 nan 8.230 nan 0.000 0.427 213 S N 4.089 119.719 115.700 -0.117 0.000 2.452 213 S HA 0.520 4.991 4.470 0.001 0.000 0.284 213 S C -0.382 174.110 174.600 -0.180 0.000 1.171 213 S CA -0.545 57.575 58.200 -0.135 0.000 1.064 213 S CB 1.158 64.258 63.200 -0.167 0.000 0.967 213 S HN 0.396 nan 8.310 nan 0.000 0.484 214 V N 4.746 124.592 119.914 -0.113 0.000 2.313 214 V HA 0.313 4.434 4.120 0.001 0.000 0.278 214 V C -0.203 175.844 176.094 -0.079 0.000 1.017 214 V CA -0.681 61.562 62.300 -0.096 0.000 0.823 214 V CB 1.158 32.996 31.823 0.025 0.000 1.010 214 V HN 0.707 nan 8.190 nan 0.000 0.443 215 E N 4.471 124.544 120.200 -0.211 0.000 2.174 215 E HA 0.405 4.755 4.350 0.001 0.000 0.282 215 E C -0.331 176.305 176.600 0.058 0.000 0.992 215 E CA -0.769 55.566 56.400 -0.108 0.000 0.803 215 E CB 2.103 31.700 29.700 -0.172 0.000 1.090 215 E HN 0.350 nan 8.360 nan 0.000 0.396 216 I N 3.043 123.648 120.570 0.059 0.000 2.517 216 I HA 0.053 4.224 4.170 0.001 0.000 0.285 216 I C 0.770 177.032 176.117 0.243 0.000 1.106 216 I CA 0.019 61.385 61.300 0.109 0.000 1.402 216 I CB -0.160 37.817 38.000 -0.038 0.000 1.399 216 I HN 0.453 nan 8.210 nan 0.000 0.535 217 M N 6.451 126.257 119.600 0.343 0.000 2.135 217 M HA 0.381 4.862 4.480 0.001 0.000 0.345 217 M C 0.628 177.223 176.300 0.492 0.000 1.340 217 M CA -0.241 55.289 55.300 0.384 0.000 1.162 217 M CB 0.372 33.154 32.600 0.303 0.000 1.570 217 M HN 0.703 nan 8.290 nan 0.000 0.454 218 G N 3.983 113.074 108.800 0.486 0.000 2.636 218 G HA2 0.082 4.043 3.960 0.001 0.000 0.246 218 G HA3 0.082 4.043 3.960 0.001 0.000 0.246 218 G C 0.751 175.816 174.900 0.275 0.000 1.216 218 G CA -0.639 44.644 45.100 0.305 0.000 0.854 218 G HN 0.990 nan 8.290 nan 0.000 0.572 219 R N 0.171 120.720 120.500 0.082 0.000 2.249 219 R HA -0.052 4.289 4.340 0.001 0.000 0.230 219 R C 2.061 178.411 176.300 0.083 0.000 1.121 219 R CA 1.336 57.434 56.100 -0.003 0.000 0.997 219 R CB -0.587 29.672 30.300 -0.068 0.000 0.867 219 R HN 0.506 nan 8.270 nan 0.000 0.465 220 G N 0.549 109.381 108.800 0.053 0.000 2.470 220 G HA2 -0.191 3.769 3.960 0.001 0.000 0.220 220 G HA3 -0.191 3.769 3.960 0.001 0.000 0.220 220 G C 0.049 174.955 174.900 0.009 0.000 1.121 220 G CA 0.193 45.285 45.100 -0.013 0.000 0.766 220 G HN 0.311 nan 8.290 nan 0.000 0.553 221 Y N 0.323 120.763 120.300 0.233 0.000 2.304 221 Y HA 0.485 5.036 4.550 0.001 0.000 0.327 221 Y C 0.650 176.737 175.900 0.313 0.000 1.209 221 Y CA -0.623 57.623 58.100 0.243 0.000 1.299 221 Y CB 1.291 39.886 38.460 0.225 0.000 1.249 221 Y HN 0.115 nan 8.280 nan 0.000 0.519 222 A N 3.192 126.242 122.820 0.383 0.000 2.274 222 A HA 0.420 4.741 4.320 0.001 0.000 0.309 222 A C -1.764 175.794 177.584 -0.044 0.000 1.226 222 A CA -0.431 51.690 52.037 0.141 0.000 0.853 222 A CB 0.054 18.975 19.000 -0.132 0.000 1.146 222 A HN 0.802 nan 8.150 nan 0.000 0.518 223 W N 4.649 125.639 121.300 -0.515 0.000 2.499 223 W HA 0.635 5.296 4.660 0.000 0.000 0.320 223 W C -1.985 174.157 176.519 -0.629 0.000 1.010 223 W CA -0.753 56.086 57.345 -0.843 0.000 1.267 223 W CB 0.833 29.490 29.460 -1.338 0.000 1.316 223 W HN 0.563 nan 8.180 nan 0.000 0.431 224 L N 5.596 126.238 121.223 -0.967 0.000 2.323 224 L HA 0.630 4.970 4.340 0.001 0.000 0.265 224 L C -0.479 175.845 176.870 -0.909 0.000 1.012 224 L CA -1.070 53.255 54.840 -0.859 0.000 0.820 224 L CB 2.248 43.962 42.059 -0.575 0.000 1.334 224 L HN 0.531 nan 8.230 nan 0.000 0.427 225 D N -2.372 117.616 120.400 -0.686 0.000 2.490 225 D HA 0.398 5.038 4.640 0.001 0.000 0.232 225 D C -0.026 176.116 176.300 -0.265 0.000 1.053 225 D CA -0.564 53.176 54.000 -0.433 0.000 0.914 225 D CB 1.924 42.510 40.800 -0.357 0.000 1.431 225 D HN 0.525 nan 8.370 nan 0.000 0.483 226 T N -2.312 112.140 114.554 -0.169 0.000 3.243 226 T HA 0.328 4.678 4.350 0.001 0.000 0.264 226 T C 1.501 176.154 174.700 -0.078 0.000 1.000 226 T CA -0.222 61.809 62.100 -0.114 0.000 0.901 226 T CB -0.059 68.758 68.868 -0.085 0.000 1.083 226 T HN 0.545 nan 8.240 nan 0.000 0.559 227 G N 1.891 110.641 108.800 -0.083 0.000 2.598 227 G HA2 0.188 4.148 3.960 0.001 0.000 0.215 227 G HA3 0.188 4.148 3.960 0.001 0.000 0.215 227 G C 0.714 175.544 174.900 -0.117 0.000 1.131 227 G CA 0.747 45.801 45.100 -0.076 0.000 0.785 227 G HN 0.757 nan 8.290 nan 0.000 0.539 228 T N -4.739 109.742 114.554 -0.121 0.000 2.916 228 T HA 0.419 4.769 4.350 0.001 0.000 0.292 228 T C 0.774 175.414 174.700 -0.101 0.000 1.055 228 T CA -0.589 61.413 62.100 -0.162 0.000 1.009 228 T CB 1.745 70.547 68.868 -0.109 0.000 1.118 228 T HN 0.235 nan 8.240 nan 0.000 0.497 229 H N 0.344 119.400 119.070 -0.023 0.000 2.319 229 H HA -0.101 4.456 4.556 0.001 0.000 0.297 229 H C 1.483 176.797 175.328 -0.023 0.000 1.097 229 H CA 1.902 57.940 56.048 -0.017 0.000 1.285 229 H CB 0.078 29.835 29.762 -0.008 0.000 1.368 229 H HN 0.612 nan 8.280 nan 0.000 0.495 230 D N -0.172 120.284 120.400 0.094 0.000 2.117 230 D HA -0.138 4.503 4.640 0.001 0.000 0.197 230 D C 2.445 178.742 176.300 -0.004 0.000 0.987 230 D CA 1.610 55.632 54.000 0.036 0.000 0.829 230 D CB -0.373 40.437 40.800 0.017 0.000 0.961 230 D HN 0.432 nan 8.370 nan 0.000 0.460 231 S N 0.323 116.004 115.700 -0.033 0.000 2.406 231 S HA -0.098 4.373 4.470 0.001 0.000 0.228 231 S C 2.016 176.569 174.600 -0.078 0.000 1.020 231 S CA 0.329 58.483 58.200 -0.076 0.000 0.965 231 S CB -0.429 62.705 63.200 -0.110 0.000 0.798 231 S HN 0.177 nan 8.310 nan 0.000 0.488 232 L N 1.048 122.245 121.223 -0.044 0.000 2.046 232 L HA 0.149 4.489 4.340 0.001 0.000 0.208 232 L C 2.225 179.084 176.870 -0.018 0.000 1.077 232 L CA 1.506 56.326 54.840 -0.034 0.000 0.747 232 L CB -0.897 41.166 42.059 0.008 0.000 0.896 232 L HN 0.416 nan 8.230 nan 0.000 0.432 233 L N -0.399 120.825 121.223 0.002 0.000 2.056 233 L HA -0.154 4.186 4.340 0.001 0.000 0.207 233 L C 2.347 179.213 176.870 -0.007 0.000 1.078 233 L CA 1.760 56.604 54.840 0.008 0.000 0.749 233 L CB -0.829 41.239 42.059 0.014 0.000 0.901 233 L HN 0.393 nan 8.230 nan 0.000 0.433 234 E N -0.537 119.650 120.200 -0.022 0.000 2.110 234 E HA -0.187 4.163 4.350 0.001 0.000 0.193 234 E C 2.128 178.713 176.600 -0.024 0.000 0.988 234 E CA 1.029 57.415 56.400 -0.024 0.000 0.804 234 E CB -0.180 29.491 29.700 -0.048 0.000 0.745 234 E HN 0.671 nan 8.360 nan 0.000 0.458 235 A N 0.870 123.646 122.820 -0.072 0.000 1.898 235 A HA -0.070 4.250 4.320 0.001 0.000 0.216 235 A C 2.386 179.954 177.584 -0.028 0.000 1.181 235 A CA 1.581 53.557 52.037 -0.101 0.000 0.620 235 A CB -0.970 17.918 19.000 -0.186 0.000 0.819 235 A HN 0.366 nan 8.150 nan 0.000 0.442 236 G N -0.728 108.063 108.800 -0.016 0.000 2.418 236 G HA2 -0.244 3.717 3.960 0.001 0.000 0.217 236 G HA3 -0.244 3.717 3.960 0.001 0.000 0.217 236 G C 1.585 176.451 174.900 -0.056 0.000 1.158 236 G CA 1.013 46.130 45.100 0.027 0.000 0.771 236 G HN 0.629 nan 8.290 nan 0.000 0.545 237 Q N -0.914 118.860 119.800 -0.045 0.000 2.135 237 Q HA -0.105 4.235 4.340 0.001 0.000 0.204 237 Q C 2.192 178.133 176.000 -0.099 0.000 0.981 237 Q CA 1.281 57.030 55.803 -0.090 0.000 0.856 237 Q CB -0.261 28.457 28.738 -0.033 0.000 0.902 237 Q HN 0.543 nan 8.270 nan 0.000 0.425 238 F N 0.945 120.796 119.950 -0.166 0.000 2.084 238 F HA -0.219 4.309 4.527 0.001 0.000 0.296 238 F C 1.901 177.579 175.800 -0.204 0.000 1.111 238 F CA 1.013 58.916 58.000 -0.161 0.000 1.224 238 F CB -0.038 38.879 39.000 -0.139 0.000 0.991 238 F HN -0.019 nan 8.300 nan 0.000 0.471 239 I N 0.881 121.431 120.570 -0.033 0.000 2.208 239 I HA -0.288 3.882 4.170 0.001 0.000 0.245 239 I C 2.750 178.691 176.117 -0.293 0.000 1.097 239 I CA 1.505 62.741 61.300 -0.107 0.000 1.363 239 I CB -2.202 35.855 38.000 0.095 0.000 1.051 239 I HN 0.251 nan 8.210 nan 0.000 0.413 240 A N 0.372 122.857 122.820 -0.559 0.000 1.883 240 A HA -0.222 4.099 4.320 0.001 0.000 0.217 240 A C 2.456 179.762 177.584 -0.463 0.000 1.186 240 A CA 2.546 54.019 52.037 -0.941 0.000 0.624 240 A CB -1.149 17.097 19.000 -1.257 0.000 0.822 240 A HN 0.412 nan 8.150 nan 0.000 0.444 241 T N 0.461 114.789 114.554 -0.376 0.000 2.684 241 T HA -0.123 4.228 4.350 0.001 0.000 0.267 241 T C 1.833 176.365 174.700 -0.280 0.000 1.036 241 T CA 1.566 63.490 62.100 -0.295 0.000 1.148 241 T CB -0.419 68.267 68.868 -0.303 0.000 0.863 241 T HN 0.370 nan 8.240 nan 0.000 0.436 242 L N 0.550 121.557 121.223 -0.360 0.000 1.994 242 L HA -0.118 4.223 4.340 0.001 0.000 0.208 242 L C 2.808 179.574 176.870 -0.173 0.000 1.071 242 L CA 1.565 56.223 54.840 -0.303 0.000 0.745 242 L CB -0.531 41.268 42.059 -0.432 0.000 0.892 242 L HN 0.331 nan 8.230 nan 0.000 0.431 243 E N 0.018 120.125 120.200 -0.155 0.000 2.072 243 E HA -0.192 4.158 4.350 0.001 0.000 0.191 243 E C 1.811 178.383 176.600 -0.047 0.000 0.985 243 E CA 1.369 57.726 56.400 -0.071 0.000 0.801 243 E CB -0.165 29.535 29.700 0.000 0.000 0.750 243 E HN 0.535 nan 8.360 nan 0.000 0.452 244 N N 0.247 118.906 118.700 -0.068 0.000 2.396 244 N HA -0.107 4.634 4.740 0.001 0.000 0.180 244 N C 1.735 177.220 175.510 -0.041 0.000 1.028 244 N CA 0.469 53.496 53.050 -0.038 0.000 0.893 244 N CB 0.112 38.569 38.487 -0.051 0.000 0.967 244 N HN -0.064 nan 8.380 nan 0.000 0.440 245 R N 1.049 121.511 120.500 -0.064 0.000 2.080 245 R HA 0.108 4.448 4.340 0.001 0.000 0.222 245 R C 1.671 177.958 176.300 -0.022 0.000 1.107 245 R CA 1.449 57.520 56.100 -0.049 0.000 0.980 245 R CB -0.035 30.222 30.300 -0.071 0.000 0.879 245 R HN 0.238 nan 8.270 nan 0.000 0.439 246 Q N -0.952 118.837 119.800 -0.018 0.000 2.269 246 Q HA 0.183 4.523 4.340 0.001 0.000 0.201 246 Q C 0.652 176.675 176.000 0.038 0.000 0.946 246 Q CA 0.688 56.501 55.803 0.017 0.000 0.877 246 Q CB 0.467 29.223 28.738 0.030 0.000 0.963 246 Q HN 0.587 nan 8.270 nan 0.000 0.472 247 G N 1.322 110.140 108.800 0.029 0.000 2.198 247 G HA2 -0.269 3.691 3.960 0.001 0.000 0.260 247 G HA3 -0.269 3.691 3.960 0.001 0.000 0.260 247 G C -0.240 174.729 174.900 0.115 0.000 1.025 247 G CA 0.249 45.383 45.100 0.057 0.000 0.769 247 G HN 0.202 nan 8.290 nan 0.000 0.507 248 L N -1.044 120.223 121.223 0.074 0.000 2.370 248 L HA 0.581 4.922 4.340 0.001 0.000 0.266 248 L C 0.267 177.089 176.870 -0.080 0.000 1.002 248 L CA -1.106 53.811 54.840 0.129 0.000 0.818 248 L CB 2.026 44.182 42.059 0.160 0.000 1.325 248 L HN -0.011 nan 8.230 nan 0.000 0.418 249 K N 1.347 121.586 120.400 -0.270 0.000 2.130 249 K HA 0.527 4.847 4.320 0.001 0.000 0.268 249 K C -0.964 175.634 176.600 -0.004 0.000 0.983 249 K CA -0.763 55.356 56.287 -0.280 0.000 0.893 249 K CB 2.405 34.498 32.500 -0.678 0.000 1.066 249 K HN 0.206 nan 8.250 nan 0.000 0.450 250 V N 2.146 122.097 119.914 0.062 0.000 2.498 250 V HA 0.191 4.311 4.120 0.001 0.000 0.279 250 V C 0.607 176.762 176.094 0.101 0.000 1.048 250 V CA 0.108 62.522 62.300 0.190 0.000 0.967 250 V CB 0.689 32.661 31.823 0.248 0.000 0.988 250 V HN 1.048 nan 8.190 nan 0.000 0.473 251 A N 3.689 126.580 122.820 0.119 0.000 2.791 251 A HA -0.204 4.116 4.320 0.001 0.000 0.292 251 A C 0.424 177.971 177.584 -0.062 0.000 1.487 251 A CA 0.519 52.538 52.037 -0.030 0.000 0.760 251 A CB -2.189 16.644 19.000 -0.277 0.000 1.031 251 A HN 0.827 nan 8.150 nan 0.000 0.503 252 C N 0.367 119.658 119.300 -0.016 0.000 2.322 252 C HA 0.406 4.866 4.460 0.001 0.000 0.343 252 C C -0.077 174.796 174.990 -0.195 0.000 1.190 252 C CA -0.477 58.526 59.018 -0.027 0.000 1.704 252 C CB 0.129 27.849 27.740 -0.035 0.000 2.293 252 C HN 0.584 nan 8.230 nan 0.000 0.523 253 P HA -0.120 nan 4.420 nan 0.000 0.216 253 P C 1.141 178.058 177.300 -0.640 0.000 1.150 253 P CA 1.367 64.057 63.100 -0.684 0.000 0.837 253 P CB 0.283 31.126 31.700 -1.429 0.000 0.786 254 E N -0.154 119.660 120.200 -0.642 0.000 2.058 254 E HA -0.220 4.130 4.350 0.001 0.000 0.194 254 E C 2.082 178.594 176.600 -0.147 0.000 0.997 254 E CA 1.292 57.470 56.400 -0.370 0.000 0.801 254 E CB -0.738 28.859 29.700 -0.171 0.000 0.746 254 E HN 0.435 nan 8.360 nan 0.000 0.450 255 E N 0.618 120.752 120.200 -0.110 0.000 2.051 255 E HA -0.198 4.153 4.350 0.001 0.000 0.192 255 E C 2.056 178.637 176.600 -0.031 0.000 0.991 255 E CA 1.129 57.514 56.400 -0.025 0.000 0.799 255 E CB -0.129 29.579 29.700 0.013 0.000 0.748 255 E HN 0.244 nan 8.360 nan 0.000 0.449 256 I N 1.190 121.701 120.570 -0.098 0.000 2.179 256 I HA -0.277 3.893 4.170 0.001 0.000 0.242 256 I C 2.666 178.653 176.117 -0.218 0.000 1.088 256 I CA 1.093 62.299 61.300 -0.158 0.000 1.357 256 I CB -0.413 37.502 38.000 -0.140 0.000 1.051 256 I HN 0.221 nan 8.210 nan 0.000 0.409 257 A N 0.229 122.991 122.820 -0.097 0.000 1.908 257 A HA -0.301 4.020 4.320 0.001 0.000 0.218 257 A C 2.318 179.912 177.584 0.017 0.000 1.181 257 A CA 1.816 53.881 52.037 0.047 0.000 0.627 257 A CB -1.087 18.047 19.000 0.225 0.000 0.818 257 A HN 0.523 nan 8.150 nan 0.000 0.445 258 Y N 0.610 120.852 120.300 -0.096 0.000 2.145 258 Y HA -0.190 4.360 4.550 0.001 0.000 0.286 258 Y C 2.477 178.287 175.900 -0.150 0.000 1.145 258 Y CA 2.000 60.046 58.100 -0.091 0.000 1.148 258 Y CB -0.472 37.935 38.460 -0.089 0.000 0.981 258 Y HN 0.271 nan 8.280 nan 0.000 0.507 259 R N -0.291 120.022 120.500 -0.312 0.000 2.120 259 R HA -0.162 4.178 4.340 0.001 0.000 0.234 259 R C 1.980 178.018 176.300 -0.437 0.000 1.123 259 R CA 1.533 57.383 56.100 -0.416 0.000 0.975 259 R CB -0.215 29.912 30.300 -0.287 0.000 0.866 259 R HN 0.484 nan 8.270 nan 0.000 0.446 260 Q N 0.384 119.864 119.800 -0.533 0.000 2.451 260 Q HA 0.007 4.347 4.340 0.001 0.000 0.206 260 Q C 0.158 175.832 176.000 -0.544 0.000 0.947 260 Q CA 0.402 55.771 55.803 -0.724 0.000 0.937 260 Q CB 0.407 28.239 28.738 -1.509 0.000 1.025 260 Q HN 0.239 nan 8.270 nan 0.000 0.511 261 K N -1.525 118.681 120.400 -0.322 0.000 3.338 261 K HA -0.149 4.171 4.320 0.001 0.000 0.292 261 K C 0.159 176.863 176.600 0.173 0.000 1.268 261 K CA 0.415 56.651 56.287 -0.085 0.000 0.853 261 K CB -1.300 31.156 32.500 -0.073 0.000 1.342 261 K HN 0.231 nan 8.250 nan 0.000 0.501 262 W N 0.629 121.939 121.300 0.017 0.000 2.523 262 W HA 0.229 4.889 4.660 0.001 0.000 0.278 262 W C 1.281 177.847 176.519 0.078 0.000 1.236 262 W CA 0.581 57.954 57.345 0.046 0.000 1.306 262 W CB -0.056 29.435 29.460 0.052 0.000 1.101 262 W HN 0.247 nan 8.180 nan 0.000 0.577 263 I N -0.337 120.428 120.570 0.324 0.000 2.846 263 I HA 0.475 4.646 4.170 0.001 0.000 0.307 263 I C -0.324 175.946 176.117 0.255 0.000 1.053 263 I CA -1.151 60.301 61.300 0.254 0.000 1.050 263 I CB 2.034 40.182 38.000 0.248 0.000 1.239 263 I HN -0.261 nan 8.210 nan 0.000 0.439 264 D N 3.548 124.072 120.400 0.206 0.000 2.487 264 D HA 0.504 5.144 4.640 0.001 0.000 0.262 264 D C 1.055 177.474 176.300 0.198 0.000 1.130 264 D CA -0.377 53.756 54.000 0.221 0.000 1.038 264 D CB 1.333 42.215 40.800 0.137 0.000 1.142 264 D HN 0.683 nan 8.370 nan 0.000 0.575 265 A N 0.067 123.009 122.820 0.203 0.000 1.948 265 A HA -0.059 4.262 4.320 0.001 0.000 0.220 265 A C 2.125 179.686 177.584 -0.039 0.000 1.177 265 A CA 2.712 54.767 52.037 0.030 0.000 0.636 265 A CB -1.408 17.639 19.000 0.079 0.000 0.815 265 A HN 0.703 nan 8.150 nan 0.000 0.449 266 A N -0.966 121.864 122.820 0.017 0.000 1.929 266 A HA -0.117 4.203 4.320 0.001 0.000 0.216 266 A C 2.089 179.681 177.584 0.012 0.000 1.176 266 A CA 1.431 53.473 52.037 0.009 0.000 0.628 266 A CB -0.457 18.557 19.000 0.025 0.000 0.816 266 A HN 0.661 nan 8.150 nan 0.000 0.444 267 Q N -0.913 118.909 119.800 0.036 0.000 2.084 267 Q HA -0.137 4.203 4.340 0.001 0.000 0.202 267 Q C 2.038 178.056 176.000 0.030 0.000 0.978 267 Q CA 1.415 57.252 55.803 0.055 0.000 0.844 267 Q CB -0.365 28.432 28.738 0.098 0.000 0.898 267 Q HN 0.545 nan 8.270 nan 0.000 0.426 268 L N 1.286 122.485 121.223 -0.040 0.000 2.083 268 L HA -0.201 4.139 4.340 0.001 0.000 0.209 268 L C 2.171 178.988 176.870 -0.088 0.000 1.083 268 L CA 1.874 56.643 54.840 -0.118 0.000 0.752 268 L CB -0.372 41.450 42.059 -0.395 0.000 0.899 268 L HN 0.219 nan 8.230 nan 0.000 0.433 269 E N -0.597 119.553 120.200 -0.083 0.000 2.072 269 E HA -0.291 4.059 4.350 0.001 0.000 0.191 269 E C 2.238 178.834 176.600 -0.007 0.000 0.985 269 E CA 1.222 57.590 56.400 -0.053 0.000 0.801 269 E CB -0.099 29.573 29.700 -0.047 0.000 0.750 269 E HN 0.486 nan 8.360 nan 0.000 0.452 270 K N 0.202 120.610 120.400 0.012 0.000 2.147 270 K HA -0.111 4.210 4.320 0.001 0.000 0.205 270 K C 2.115 178.752 176.600 0.061 0.000 1.049 270 K CA 0.870 57.178 56.287 0.035 0.000 0.936 270 K CB 0.024 32.548 32.500 0.041 0.000 0.722 270 K HN 0.189 nan 8.250 nan 0.000 0.446 271 L N -0.111 121.160 121.223 0.080 0.000 2.109 271 L HA -0.091 4.249 4.340 0.001 0.000 0.207 271 L C 2.520 179.464 176.870 0.123 0.000 1.086 271 L CA 1.026 55.946 54.840 0.133 0.000 0.760 271 L CB -0.461 41.709 42.059 0.185 0.000 0.910 271 L HN 0.215 nan 8.230 nan 0.000 0.437 272 A N 0.169 123.035 122.820 0.077 0.000 1.930 272 A HA -0.089 4.231 4.320 0.001 0.000 0.217 272 A C 2.573 180.200 177.584 0.070 0.000 1.175 272 A CA 1.402 53.484 52.037 0.075 0.000 0.627 272 A CB -0.580 18.431 19.000 0.018 0.000 0.815 272 A HN 0.364 nan 8.150 nan 0.000 0.443 273 A N 0.811 123.662 122.820 0.050 0.000 1.859 273 A HA -0.156 4.164 4.320 0.001 0.000 0.218 273 A C 0.263 177.878 177.584 0.051 0.000 1.209 273 A CA 2.162 54.224 52.037 0.042 0.000 0.639 273 A CB -1.960 17.060 19.000 0.033 0.000 0.835 273 A HN 0.460 nan 8.150 nan 0.000 0.450 274 P HA -0.086 nan 4.420 nan 0.000 0.221 274 P C 0.904 178.242 177.300 0.062 0.000 1.145 274 P CA 0.946 64.078 63.100 0.054 0.000 0.795 274 P CB -0.141 31.594 31.700 0.060 0.000 0.775 275 L N -2.078 119.198 121.223 0.088 0.000 2.607 275 L HA 0.284 4.625 4.340 0.001 0.000 0.228 275 L C 2.134 179.063 176.870 0.099 0.000 1.123 275 L CA 0.089 54.993 54.840 0.107 0.000 0.890 275 L CB -0.654 41.516 42.059 0.185 0.000 1.103 275 L HN -0.126 nan 8.230 nan 0.000 0.468 276 A N 0.372 123.236 122.820 0.073 0.000 2.076 276 A HA -0.157 4.163 4.320 0.001 0.000 0.220 276 A C 2.104 179.720 177.584 0.053 0.000 1.160 276 A CA 1.369 53.442 52.037 0.060 0.000 0.653 276 A CB -0.171 18.853 19.000 0.041 0.000 0.801 276 A HN 0.179 nan 8.150 nan 0.000 0.455 277 K N 0.130 120.559 120.400 0.049 0.000 2.426 277 K HA 0.025 4.346 4.320 0.001 0.000 0.193 277 K C 0.014 176.639 176.600 0.041 0.000 1.028 277 K CA 0.611 56.921 56.287 0.037 0.000 1.047 277 K CB -0.384 32.132 32.500 0.027 0.000 0.821 277 K HN 0.886 nan 8.250 nan 0.000 0.513 278 N N -2.540 116.195 118.700 0.059 0.000 2.545 278 N HA 0.272 5.013 4.740 0.001 0.000 0.289 278 N C 1.141 176.706 175.510 0.090 0.000 1.279 278 N CA -0.391 52.695 53.050 0.061 0.000 0.824 278 N CB 0.308 38.826 38.487 0.051 0.000 1.395 278 N HN -0.183 nan 8.380 nan 0.000 0.526 279 G N -0.767 108.083 108.800 0.083 0.000 2.469 279 G HA2 -0.335 3.626 3.960 0.001 0.000 0.220 279 G HA3 -0.335 3.626 3.960 0.001 0.000 0.220 279 G C 0.929 175.918 174.900 0.148 0.000 1.136 279 G CA 0.862 46.018 45.100 0.094 0.000 0.759 279 G HN 0.631 nan 8.290 nan 0.000 0.562 280 Y N 1.556 121.884 120.300 0.046 0.000 2.145 280 Y HA -0.059 4.491 4.550 0.001 0.000 0.286 280 Y C 2.875 178.857 175.900 0.137 0.000 1.145 280 Y CA 1.783 59.933 58.100 0.083 0.000 1.148 280 Y CB -0.372 38.119 38.460 0.052 0.000 0.981 280 Y HN 0.156 nan 8.280 nan 0.000 0.507 281 G N -0.790 108.196 108.800 0.311 0.000 2.418 281 G HA2 -0.259 3.701 3.960 0.001 0.000 0.217 281 G HA3 -0.259 3.701 3.960 0.001 0.000 0.217 281 G C 1.385 176.352 174.900 0.111 0.000 1.158 281 G CA 0.917 46.136 45.100 0.197 0.000 0.771 281 G HN 0.476 nan 8.290 nan 0.000 0.545 282 Q N -1.119 118.745 119.800 0.107 0.000 2.167 282 Q HA -0.097 4.244 4.340 0.001 0.000 0.202 282 Q C 2.158 178.197 176.000 0.066 0.000 0.970 282 Q CA 1.157 57.002 55.803 0.069 0.000 0.855 282 Q CB -0.253 28.527 28.738 0.070 0.000 0.911 282 Q HN 0.660 nan 8.270 nan 0.000 0.438 283 Y N 1.111 121.379 120.300 -0.054 0.000 2.163 283 Y HA -0.170 4.380 4.550 0.001 0.000 0.288 283 Y C 1.726 177.553 175.900 -0.122 0.000 1.136 283 Y CA 1.220 59.259 58.100 -0.102 0.000 1.147 283 Y CB -0.167 38.190 38.460 -0.172 0.000 0.987 283 Y HN -0.010 nan 8.280 nan 0.000 0.509 284 L N 0.238 121.377 121.223 -0.139 0.000 2.043 284 L HA -0.293 4.047 4.340 0.001 0.000 0.212 284 L C 2.456 179.186 176.870 -0.234 0.000 1.075 284 L CA 1.896 56.599 54.840 -0.228 0.000 0.752 284 L CB -0.667 41.349 42.059 -0.072 0.000 0.891 284 L HN 0.227 nan 8.230 nan 0.000 0.432 285 K N 0.140 120.459 120.400 -0.135 0.000 2.026 285 K HA -0.175 4.145 4.320 0.001 0.000 0.208 285 K C 2.179 178.691 176.600 -0.147 0.000 1.048 285 K CA 1.437 57.654 56.287 -0.117 0.000 0.929 285 K CB -0.181 32.285 32.500 -0.057 0.000 0.713 285 K HN 0.352 nan 8.250 nan 0.000 0.439 286 R N 0.899 121.304 120.500 -0.157 0.000 2.127 286 R HA -0.087 4.254 4.340 0.001 0.000 0.238 286 R C 2.268 178.444 176.300 -0.207 0.000 1.134 286 R CA 0.995 57.002 56.100 -0.155 0.000 0.975 286 R CB -0.479 29.744 30.300 -0.128 0.000 0.865 286 R HN 0.185 nan 8.270 nan 0.000 0.447 287 L N 0.828 121.860 121.223 -0.319 0.000 2.362 287 L HA -0.119 4.222 4.340 0.001 0.000 0.219 287 L C 1.966 178.746 176.870 -0.150 0.000 1.134 287 L CA 0.841 55.517 54.840 -0.275 0.000 0.807 287 L CB -0.287 41.554 42.059 -0.363 0.000 0.927 287 L HN 0.228 nan 8.230 nan 0.000 0.447 288 L N -0.896 120.217 121.223 -0.183 0.000 2.313 288 L HA -0.080 4.261 4.340 0.001 0.000 0.214 288 L C 2.545 179.383 176.870 -0.055 0.000 1.119 288 L CA 1.292 56.059 54.840 -0.121 0.000 0.809 288 L CB -0.538 41.432 42.059 -0.149 0.000 0.933 288 L HN 0.357 nan 8.230 nan 0.000 0.449 289 T N -4.303 110.209 114.554 -0.070 0.000 3.023 289 T HA 0.033 4.383 4.350 0.001 0.000 0.249 289 T C 0.734 175.403 174.700 -0.052 0.000 1.050 289 T CA -0.176 61.894 62.100 -0.050 0.000 1.088 289 T CB 0.246 69.085 68.868 -0.049 0.000 0.946 289 T HN 0.185 nan 8.240 nan 0.000 0.480 290 E N 1.266 121.423 120.200 -0.071 0.000 2.204 290 E HA 0.379 4.730 4.350 0.001 0.000 0.276 290 E C -1.083 175.447 176.600 -0.117 0.000 0.974 290 E CA -0.547 55.801 56.400 -0.087 0.000 0.815 290 E CB 1.395 31.039 29.700 -0.093 0.000 1.119 290 E HN 0.117 nan 8.360 nan 0.000 0.393 291 T N 2.916 117.370 114.554 -0.166 0.000 2.749 291 T HA 0.242 4.593 4.350 0.001 0.000 0.295 291 T C -0.563 173.881 174.700 -0.427 0.000 0.936 291 T CA -0.396 61.529 62.100 -0.292 0.000 1.060 291 T CB 0.609 69.271 68.868 -0.343 0.000 0.904 291 T HN 0.164 nan 8.240 nan 0.000 0.500 292 V N 5.530 125.233 119.914 -0.352 0.000 2.357 292 V HA 0.368 4.489 4.120 0.001 0.000 0.284 292 V C -0.494 175.442 176.094 -0.262 0.000 1.018 292 V CA -1.016 61.119 62.300 -0.275 0.000 0.841 292 V CB 0.311 32.069 31.823 -0.108 0.000 0.991 292 V HN 0.801 nan 8.190 nan 0.000 0.437 293 Y N 0.000 120.309 120.300 0.015 0.000 2.660 293 Y HA 0.000 4.550 4.550 0.001 0.000 0.201 293 Y CA 0.000 58.111 58.100 0.017 0.000 1.940 293 Y CB 0.000 38.472 38.460 0.020 0.000 1.050 293 Y HN 0.000 nan 8.280 nan 0.000 0.758