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 1rii_1_C DATA FIRST_RESID 2 DATA SEQUENCE ANTGSLVLLR HGESDWNALN LFTGWVDVGL TDKGQAEAVR SGELIAEHDL DATA SEQUENCE LPDVLYTSLL RRAITTAHLA LDSADRLWIP VRRSWRLNER HYGALQGLDK DATA SEQUENCE AETKARYGEE QFMAWRRSYD TPPPPIERGS QFSQDADPRY ADIGGGPLTE DATA SEQUENCE CLADVVARFL PYFTDVIVGD LRVGKTVLIV AHGNSLRALV KHLDQMSDDE DATA SEQUENCE IVGLNIPTGI PLRYDLDSAM RPLVRGGTYL DPEAAAA 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.595 177.584 0.018 0.000 1.274 2 A CA 0.000 52.048 52.037 0.018 0.000 0.836 2 A CB 0.000 19.011 19.000 0.019 0.000 0.831 3 N N -0.581 118.130 118.700 0.018 0.000 2.606 3 N HA 0.030 4.778 4.740 0.013 0.000 0.208 3 N C 0.181 175.702 175.510 0.018 0.000 1.046 3 N CA 0.589 53.649 53.050 0.016 0.000 0.891 3 N CB 0.303 38.797 38.487 0.012 0.000 1.344 3 N HN 0.265 nan 8.380 nan 0.000 0.437 4 T N 1.294 115.861 114.554 0.021 0.000 2.814 4 T HA 0.385 4.743 4.350 0.013 0.000 0.297 4 T C 0.588 175.308 174.700 0.034 0.000 0.956 4 T CA -0.271 61.843 62.100 0.025 0.000 1.123 4 T CB 1.110 69.996 68.868 0.029 0.000 0.902 4 T HN 0.336 nan 8.240 nan 0.000 0.528 5 G N 2.436 111.257 108.800 0.036 0.000 2.606 5 G HA2 0.350 4.317 3.960 0.013 0.000 0.252 5 G HA3 0.350 4.317 3.960 0.013 0.000 0.252 5 G C -0.048 174.889 174.900 0.061 0.000 1.206 5 G CA -0.639 44.488 45.100 0.044 0.000 0.861 5 G HN 0.664 nan 8.290 nan 0.000 0.561 6 S N -0.685 115.052 115.700 0.062 0.000 2.565 6 S HA 0.320 4.798 4.470 0.013 0.000 0.274 6 S C -0.297 174.360 174.600 0.095 0.000 1.309 6 S CA -0.386 57.860 58.200 0.077 0.000 1.043 6 S CB 1.335 64.571 63.200 0.059 0.000 0.939 6 S HN 0.421 nan 8.310 nan 0.000 0.504 7 L N 4.327 125.626 121.223 0.126 0.000 2.296 7 L HA 0.562 4.909 4.340 0.013 0.000 0.286 7 L C -1.017 175.932 176.870 0.131 0.000 1.023 7 L CA -0.245 54.682 54.840 0.146 0.000 0.812 7 L CB 1.259 43.422 42.059 0.174 0.000 1.223 7 L HN 0.424 nan 8.230 nan 0.000 0.421 8 V N 6.538 126.512 119.914 0.100 0.000 2.378 8 V HA 0.461 4.589 4.120 0.013 0.000 0.288 8 V C -0.098 176.034 176.094 0.064 0.000 1.016 8 V CA -0.607 61.730 62.300 0.062 0.000 0.840 8 V CB 1.559 33.400 31.823 0.030 0.000 0.994 8 V HN 0.551 nan 8.190 nan 0.000 0.431 9 L N 5.672 126.924 121.223 0.048 0.000 2.325 9 L HA 0.710 5.058 4.340 0.013 0.000 0.278 9 L C -0.798 176.082 176.870 0.018 0.000 1.023 9 L CA -0.746 54.116 54.840 0.037 0.000 0.811 9 L CB 1.790 43.870 42.059 0.034 0.000 1.249 9 L HN 0.444 nan 8.230 nan 0.000 0.431 10 L N 3.449 124.682 121.223 0.017 0.000 2.476 10 L HA 0.463 4.810 4.340 0.013 0.000 0.269 10 L C -0.645 176.220 176.870 -0.008 0.000 0.965 10 L CA -0.283 54.565 54.840 0.013 0.000 0.845 10 L CB 1.850 43.916 42.059 0.011 0.000 1.259 10 L HN 0.570 nan 8.230 nan 0.000 0.403 11 R N 2.834 123.323 120.500 -0.018 0.000 2.265 11 R HA 0.398 4.745 4.340 0.013 0.000 0.319 11 R C -0.586 175.652 176.300 -0.103 0.000 1.006 11 R CA -0.550 55.496 56.100 -0.089 0.000 0.880 11 R CB 0.467 30.713 30.300 -0.091 0.000 1.077 11 R HN 0.891 nan 8.270 nan 0.000 0.454 12 H N 1.676 120.699 119.070 -0.078 0.000 2.913 12 H HA 0.268 4.831 4.556 0.011 0.000 0.365 12 H C 0.563 175.883 175.328 -0.012 0.000 1.155 12 H CA 0.041 56.057 56.048 -0.053 0.000 1.417 12 H CB 0.482 30.194 29.762 -0.084 0.000 1.386 12 H HN 0.703 nan 8.280 nan 0.000 0.614 13 G N 0.168 109.054 108.800 0.143 0.000 2.509 13 G HA2 0.099 4.067 3.960 0.013 0.000 0.269 13 G HA3 0.099 4.067 3.960 0.013 0.000 0.269 13 G C -0.586 174.432 174.900 0.196 0.000 1.416 13 G CA -0.652 44.509 45.100 0.102 0.000 1.052 13 G HN 0.922 nan 8.290 nan 0.000 0.542 14 E N -0.292 119.976 120.200 0.114 0.000 2.480 14 E HA 0.217 4.574 4.350 0.013 0.000 0.258 14 E C 0.565 177.239 176.600 0.122 0.000 0.984 14 E CA -0.057 56.408 56.400 0.109 0.000 0.930 14 E CB 0.276 30.015 29.700 0.065 0.000 0.936 14 E HN 0.439 nan 8.360 nan 0.000 0.466 15 S N 3.425 119.208 115.700 0.137 0.000 2.713 15 S HA 0.155 4.633 4.470 0.013 0.000 0.283 15 S C 0.623 175.286 174.600 0.105 0.000 1.161 15 S CA -0.693 57.563 58.200 0.093 0.000 0.999 15 S CB 1.487 64.739 63.200 0.087 0.000 1.039 15 S HN 0.584 nan 8.310 nan 0.000 0.548 16 D N 0.181 120.641 120.400 0.099 0.000 2.178 16 D HA -0.052 4.595 4.640 0.013 0.000 0.201 16 D C 0.913 177.396 176.300 0.304 0.000 0.980 16 D CA 1.133 55.228 54.000 0.158 0.000 0.842 16 D CB -0.129 40.758 40.800 0.145 0.000 0.948 16 D HN 0.688 nan 8.370 nan 0.000 0.472 17 W N 1.371 122.653 121.300 -0.030 0.000 2.658 17 W HA 0.105 4.772 4.660 0.012 0.000 0.263 17 W C 1.881 178.362 176.519 -0.064 0.000 1.274 17 W CA -0.092 57.217 57.345 -0.059 0.000 1.343 17 W CB -1.012 28.397 29.460 -0.085 0.000 1.106 17 W HN 0.058 nan 8.180 nan 0.000 0.615 18 N N 0.110 118.920 118.700 0.183 0.000 2.166 18 N HA -0.137 4.611 4.740 0.013 0.000 0.186 18 N C 1.922 177.454 175.510 0.036 0.000 1.019 18 N CA 1.548 54.648 53.050 0.083 0.000 0.856 18 N CB -0.375 38.166 38.487 0.090 0.000 0.993 18 N HN -0.003 nan 8.380 nan 0.000 0.426 19 A N 0.946 123.799 122.820 0.055 0.000 1.933 19 A HA -0.043 4.284 4.320 0.013 0.000 0.218 19 A C 1.854 179.429 177.584 -0.015 0.000 1.175 19 A CA 1.015 53.067 52.037 0.024 0.000 0.628 19 A CB -0.467 18.559 19.000 0.043 0.000 0.814 19 A HN 0.208 nan 8.150 nan 0.000 0.444 20 L N -0.668 120.531 121.223 -0.040 0.000 2.591 20 L HA 0.073 4.420 4.340 0.013 0.000 0.228 20 L C -0.067 176.698 176.870 -0.175 0.000 1.133 20 L CA -0.199 54.567 54.840 -0.124 0.000 0.880 20 L CB -0.538 41.395 42.059 -0.210 0.000 1.033 20 L HN 0.352 nan 8.230 nan 0.000 0.450 21 N N 1.414 120.029 118.700 -0.143 0.000 2.725 21 N HA -0.172 4.576 4.740 0.013 0.000 0.251 21 N C -0.536 174.788 175.510 -0.310 0.000 1.031 21 N CA 0.826 53.764 53.050 -0.188 0.000 0.720 21 N CB -1.178 37.214 38.487 -0.159 0.000 0.930 21 N HN 0.348 nan 8.380 nan 0.000 0.543 22 L N 0.149 121.178 121.223 -0.324 0.000 2.322 22 L HA 0.471 4.818 4.340 0.013 0.000 0.279 22 L C 0.665 177.388 176.870 -0.245 0.000 1.036 22 L CA -0.850 53.735 54.840 -0.425 0.000 0.807 22 L CB 0.521 42.072 42.059 -0.847 0.000 1.226 22 L HN -0.112 nan 8.230 nan 0.000 0.433 23 F N 1.218 121.117 119.950 -0.085 0.000 2.543 23 F HA 0.079 4.615 4.527 0.015 0.000 0.375 23 F C 1.367 177.161 175.800 -0.009 0.000 1.075 23 F CA 0.230 58.170 58.000 -0.101 0.000 1.225 23 F CB 0.610 39.602 39.000 -0.013 0.000 1.099 23 F HN 0.508 nan 8.300 nan 0.000 0.561 24 T N 1.148 115.736 114.554 0.056 0.000 3.111 24 T HA 0.352 4.710 4.350 0.013 0.000 0.236 24 T C 1.530 176.207 174.700 -0.038 0.000 0.984 24 T CA 0.535 62.713 62.100 0.129 0.000 1.195 24 T CB -0.513 68.403 68.868 0.080 0.000 0.929 24 T HN 0.907 nan 8.240 nan 0.000 0.431 25 G N 1.117 109.831 108.800 -0.144 0.000 2.591 25 G HA2 -0.274 3.694 3.960 0.013 0.000 0.298 25 G HA3 -0.274 3.694 3.960 0.013 0.000 0.298 25 G C 0.385 175.385 174.900 0.167 0.000 1.195 25 G CA 0.529 45.672 45.100 0.073 0.000 0.989 25 G HN 0.434 nan 8.290 nan 0.000 0.551 26 W N 1.304 122.462 121.300 -0.236 0.000 3.256 26 W HA 0.474 5.133 4.660 -0.002 0.000 0.269 26 W C 1.292 177.734 176.519 -0.128 0.000 1.310 26 W CA -0.024 57.222 57.345 -0.164 0.000 1.673 26 W CB -0.831 28.526 29.460 -0.171 0.000 1.115 26 W HN 0.360 nan 8.180 nan 0.000 0.686 27 V N 2.056 121.979 119.914 0.016 0.000 2.540 27 V HA -0.134 3.994 4.120 0.013 0.000 0.297 27 V C 0.530 176.489 176.094 -0.225 0.000 1.024 27 V CA 0.258 62.479 62.300 -0.132 0.000 1.105 27 V CB 0.481 32.064 31.823 -0.400 0.000 0.938 27 V HN -0.155 nan 8.190 nan 0.000 0.482 28 D N 4.020 124.316 120.400 -0.173 0.000 2.896 28 D HA 0.185 4.832 4.640 0.013 0.000 0.240 28 D C -0.105 176.060 176.300 -0.227 0.000 1.193 28 D CA 0.121 54.027 54.000 -0.156 0.000 0.983 28 D CB 0.561 41.319 40.800 -0.071 0.000 1.074 28 D HN 0.354 nan 8.370 nan 0.000 0.496 29 V N 0.794 120.498 119.914 -0.351 0.000 2.953 29 V HA 0.708 4.835 4.120 0.013 0.000 0.304 29 V C 1.008 176.976 176.094 -0.209 0.000 1.073 29 V CA -0.086 61.997 62.300 -0.363 0.000 1.064 29 V CB 1.508 32.962 31.823 -0.614 0.000 1.047 29 V HN 0.367 nan 8.190 nan 0.000 0.478 30 G N 3.655 112.369 108.800 -0.144 0.000 2.568 30 G HA2 0.534 4.502 3.960 0.013 0.000 0.293 30 G HA3 0.534 4.502 3.960 0.013 0.000 0.293 30 G C -1.010 173.852 174.900 -0.063 0.000 1.347 30 G CA -0.854 44.188 45.100 -0.096 0.000 1.039 30 G HN 0.580 nan 8.290 nan 0.000 0.523 31 L N 0.710 121.908 121.223 -0.042 0.000 2.350 31 L HA 0.402 4.750 4.340 0.013 0.000 0.275 31 L C 1.485 178.364 176.870 0.015 0.000 1.099 31 L CA -0.399 54.435 54.840 -0.010 0.000 0.808 31 L CB 1.096 43.151 42.059 -0.007 0.000 1.149 31 L HN 0.776 nan 8.230 nan 0.000 0.442 32 T N -1.460 113.114 114.554 0.033 0.000 2.788 32 T HA 0.164 4.522 4.350 0.013 0.000 0.280 32 T C 0.839 175.557 174.700 0.029 0.000 0.984 32 T CA -0.597 61.524 62.100 0.035 0.000 0.972 32 T CB 0.578 69.471 68.868 0.041 0.000 1.039 32 T HN 0.525 nan 8.240 nan 0.000 0.530 33 D N -0.083 120.333 120.400 0.026 0.000 2.117 33 D HA -0.085 4.563 4.640 0.013 0.000 0.197 33 D C 1.928 178.243 176.300 0.024 0.000 0.987 33 D CA 1.318 55.332 54.000 0.023 0.000 0.829 33 D CB -0.245 40.568 40.800 0.021 0.000 0.961 33 D HN 0.717 nan 8.370 nan 0.000 0.460 34 K N 0.619 121.034 120.400 0.026 0.000 2.057 34 K HA -0.096 4.231 4.320 0.013 0.000 0.207 34 K C 2.085 178.704 176.600 0.031 0.000 1.049 34 K CA 1.652 57.955 56.287 0.025 0.000 0.931 34 K CB -0.464 32.050 32.500 0.025 0.000 0.714 34 K HN 0.115 nan 8.250 nan 0.000 0.440 35 G N 0.315 109.139 108.800 0.039 0.000 2.418 35 G HA2 -0.271 3.697 3.960 0.013 0.000 0.217 35 G HA3 -0.271 3.697 3.960 0.013 0.000 0.217 35 G C 1.278 176.205 174.900 0.044 0.000 1.158 35 G CA 0.777 45.908 45.100 0.052 0.000 0.771 35 G HN 0.434 nan 8.290 nan 0.000 0.545 36 Q N 0.287 120.108 119.800 0.035 0.000 2.079 36 Q HA 0.029 4.377 4.340 0.013 0.000 0.200 36 Q C 2.997 179.014 176.000 0.029 0.000 0.974 36 Q CA 1.157 56.979 55.803 0.032 0.000 0.840 36 Q CB -0.294 28.462 28.738 0.030 0.000 0.898 36 Q HN 0.463 nan 8.270 nan 0.000 0.430 37 A N 1.312 124.147 122.820 0.025 0.000 1.972 37 A HA -0.247 4.081 4.320 0.013 0.000 0.219 37 A C 1.883 179.478 177.584 0.018 0.000 1.169 37 A CA 1.522 53.571 52.037 0.020 0.000 0.635 37 A CB -0.420 18.590 19.000 0.018 0.000 0.810 37 A HN 0.366 nan 8.150 nan 0.000 0.446 38 E N -0.417 119.796 120.200 0.022 0.000 2.077 38 E HA -0.104 4.254 4.350 0.013 0.000 0.193 38 E C 2.281 178.892 176.600 0.019 0.000 0.989 38 E CA 0.884 57.296 56.400 0.020 0.000 0.800 38 E CB -0.222 29.493 29.700 0.024 0.000 0.746 38 E HN 0.604 nan 8.360 nan 0.000 0.452 39 A N 0.384 123.219 122.820 0.025 0.000 1.865 39 A HA -0.176 4.152 4.320 0.013 0.000 0.217 39 A C 2.418 180.008 177.584 0.009 0.000 1.191 39 A CA 1.519 53.569 52.037 0.022 0.000 0.623 39 A CB -0.808 18.210 19.000 0.030 0.000 0.826 39 A HN 0.188 nan 8.150 nan 0.000 0.444 40 V N 0.058 119.978 119.914 0.010 0.000 2.332 40 V HA -0.241 3.887 4.120 0.013 0.000 0.248 40 V C 2.755 178.849 176.094 0.001 0.000 1.055 40 V CA 2.108 64.409 62.300 0.002 0.000 1.038 40 V CB -0.809 31.018 31.823 0.007 0.000 0.651 40 V HN 0.460 nan 8.190 nan 0.000 0.450 41 R N 0.602 121.106 120.500 0.006 0.000 2.096 41 R HA -0.131 4.217 4.340 0.013 0.000 0.235 41 R C 2.706 179.008 176.300 0.003 0.000 1.127 41 R CA 1.751 57.855 56.100 0.007 0.000 0.968 41 R CB -0.813 29.492 30.300 0.009 0.000 0.861 41 R HN 0.749 nan 8.270 nan 0.000 0.440 42 S N -0.667 115.033 115.700 0.001 0.000 2.370 42 S HA -0.124 4.354 4.470 0.013 0.000 0.226 42 S C 2.184 176.776 174.600 -0.013 0.000 1.033 42 S CA 1.396 59.592 58.200 -0.006 0.000 1.011 42 S CB -0.826 62.374 63.200 -0.001 0.000 0.852 42 S HN 0.412 nan 8.310 nan 0.000 0.457 43 G N 1.866 110.658 108.800 -0.013 0.000 2.418 43 G HA2 -0.156 3.811 3.960 0.013 0.000 0.217 43 G HA3 -0.156 3.811 3.960 0.013 0.000 0.217 43 G C 1.430 176.327 174.900 -0.005 0.000 1.158 43 G CA 0.828 45.916 45.100 -0.020 0.000 0.771 43 G HN 0.707 nan 8.290 nan 0.000 0.545 44 E N 0.335 120.538 120.200 0.004 0.000 2.077 44 E HA -0.062 4.296 4.350 0.013 0.000 0.193 44 E C 2.571 179.198 176.600 0.044 0.000 0.989 44 E CA 0.565 56.978 56.400 0.022 0.000 0.800 44 E CB -0.271 29.442 29.700 0.022 0.000 0.746 44 E HN 0.397 nan 8.360 nan 0.000 0.452 45 L N 0.849 122.089 121.223 0.029 0.000 2.042 45 L HA -0.207 4.140 4.340 0.013 0.000 0.210 45 L C 2.551 179.435 176.870 0.023 0.000 1.076 45 L CA 1.018 55.874 54.840 0.026 0.000 0.749 45 L CB -0.376 41.650 42.059 -0.056 0.000 0.893 45 L HN 0.131 nan 8.230 nan 0.000 0.432 46 I N -0.318 120.249 120.570 -0.006 0.000 2.226 46 I HA -0.305 3.872 4.170 0.013 0.000 0.245 46 I C 2.726 178.880 176.117 0.061 0.000 1.100 46 I CA 1.285 62.586 61.300 0.001 0.000 1.374 46 I CB -0.347 37.644 38.000 -0.015 0.000 1.057 46 I HN 0.219 nan 8.210 nan 0.000 0.413 47 A N 0.050 122.904 122.820 0.057 0.000 1.929 47 A HA -0.197 4.131 4.320 0.013 0.000 0.216 47 A C 2.126 179.762 177.584 0.087 0.000 1.176 47 A CA 1.445 53.517 52.037 0.058 0.000 0.628 47 A CB -0.483 18.539 19.000 0.037 0.000 0.816 47 A HN 0.358 nan 8.150 nan 0.000 0.444 48 E N -0.854 119.425 120.200 0.132 0.000 2.265 48 E HA -0.161 4.197 4.350 0.013 0.000 0.196 48 E C 0.789 177.438 176.600 0.082 0.000 0.996 48 E CA 1.082 57.556 56.400 0.124 0.000 0.832 48 E CB -0.121 29.680 29.700 0.168 0.000 0.756 48 E HN 0.781 nan 8.360 nan 0.000 0.491 49 H N 0.005 119.079 119.070 0.007 0.000 2.505 49 H HA 0.136 4.700 4.556 0.013 0.000 0.289 49 H C -0.595 174.737 175.328 0.007 0.000 1.052 49 H CA -0.140 55.912 56.048 0.006 0.000 1.156 49 H CB 0.244 30.009 29.762 0.005 0.000 1.507 49 H HN 0.009 nan 8.280 nan 0.000 0.548 50 D N 0.555 121.011 120.400 0.094 0.000 2.699 50 D HA -0.191 4.457 4.640 0.013 0.000 0.239 50 D C -0.187 176.149 176.300 0.061 0.000 1.136 50 D CA 0.437 54.472 54.000 0.058 0.000 0.668 50 D CB -1.214 39.607 40.800 0.035 0.000 1.060 50 D HN 0.455 nan 8.370 nan 0.000 0.429 51 L N 0.519 121.780 121.223 0.062 0.000 3.141 51 L HA 0.215 4.563 4.340 0.013 0.000 0.263 51 L C 0.242 177.123 176.870 0.019 0.000 1.312 51 L CA -0.540 54.326 54.840 0.043 0.000 1.012 51 L CB 0.323 42.407 42.059 0.042 0.000 1.408 51 L HN -0.035 nan 8.230 nan 0.000 0.559 52 L N 2.201 123.434 121.223 0.017 0.000 2.660 52 L HA 0.026 4.373 4.340 0.013 0.000 0.272 52 L C -1.945 174.904 176.870 -0.035 0.000 1.194 52 L CA -0.875 53.960 54.840 -0.009 0.000 0.945 52 L CB -0.715 41.354 42.059 0.017 0.000 1.212 52 L HN 0.023 nan 8.230 nan 0.000 0.490 53 P HA 0.086 nan 4.420 nan 0.000 0.271 53 P C -0.270 176.944 177.300 -0.144 0.000 1.218 53 P CA -0.235 62.813 63.100 -0.087 0.000 0.780 53 P CB 0.847 32.484 31.700 -0.105 0.000 0.901 54 D N 0.102 120.444 120.400 -0.097 0.000 2.338 54 D HA 0.077 4.725 4.640 0.013 0.000 0.208 54 D C 0.276 176.495 176.300 -0.134 0.000 0.997 54 D CA 0.803 54.744 54.000 -0.098 0.000 0.880 54 D CB 0.625 41.416 40.800 -0.014 0.000 0.980 54 D HN 0.135 nan 8.370 nan 0.000 0.509 55 V N 0.766 120.606 119.914 -0.123 0.000 3.087 55 V HA 0.491 4.619 4.120 0.013 0.000 0.306 55 V C -2.063 173.913 176.094 -0.196 0.000 1.187 55 V CA -0.964 61.225 62.300 -0.184 0.000 0.999 55 V CB 2.722 34.434 31.823 -0.186 0.000 1.049 55 V HN -0.071 nan 8.190 nan 0.000 0.431 56 L N 5.912 126.966 121.223 -0.281 0.000 2.341 56 L HA 0.747 5.095 4.340 0.013 0.000 0.278 56 L C -1.820 174.851 176.870 -0.332 0.000 1.005 56 L CA -0.065 54.656 54.840 -0.199 0.000 0.818 56 L CB 1.761 43.738 42.059 -0.137 0.000 1.259 56 L HN 0.676 nan 8.230 nan 0.000 0.418 57 Y N 2.838 123.173 120.300 0.057 0.000 2.350 57 Y HA 0.720 5.278 4.550 0.013 0.000 0.338 57 Y C 0.485 176.427 175.900 0.070 0.000 0.961 57 Y CA -0.287 57.874 58.100 0.101 0.000 1.100 57 Y CB 2.189 40.761 38.460 0.187 0.000 1.179 57 Y HN 0.769 nan 8.280 nan 0.000 0.454 58 T N -1.727 112.937 114.554 0.184 0.000 2.831 58 T HA 0.696 5.054 4.350 0.013 0.000 0.287 58 T C 0.079 174.826 174.700 0.079 0.000 1.070 58 T CA -0.774 61.387 62.100 0.102 0.000 1.010 58 T CB 1.229 70.124 68.868 0.044 0.000 1.264 58 T HN 0.567 nan 8.240 nan 0.000 0.532 59 S N 0.050 115.798 115.700 0.080 0.000 2.632 59 S HA 0.425 4.903 4.470 0.013 0.000 0.267 59 S C 0.957 175.576 174.600 0.031 0.000 1.193 59 S CA -0.975 57.272 58.200 0.078 0.000 1.003 59 S CB -0.303 63.046 63.200 0.248 0.000 1.073 59 S HN 0.675 nan 8.310 nan 0.000 0.553 60 L N -0.177 121.042 121.223 -0.006 0.000 2.628 60 L HA 0.352 4.700 4.340 0.013 0.000 0.229 60 L C -0.461 176.384 176.870 -0.042 0.000 1.137 60 L CA -0.002 54.812 54.840 -0.044 0.000 0.909 60 L CB -0.596 41.405 42.059 -0.096 0.000 1.137 60 L HN 0.388 nan 8.230 nan 0.000 0.470 61 L N 0.504 121.733 121.223 0.010 0.000 2.275 61 L HA 0.287 4.634 4.340 0.013 0.000 0.288 61 L C 1.587 178.449 176.870 -0.013 0.000 1.046 61 L CA -0.444 54.397 54.840 0.002 0.000 0.805 61 L CB 1.524 43.604 42.059 0.035 0.000 1.193 61 L HN 0.222 nan 8.230 nan 0.000 0.426 62 R N 3.437 123.901 120.500 -0.059 0.000 2.159 62 R HA -0.177 4.171 4.340 0.013 0.000 0.237 62 R C 1.836 178.072 176.300 -0.106 0.000 1.131 62 R CA 1.577 57.632 56.100 -0.076 0.000 0.982 62 R CB -0.364 29.887 30.300 -0.082 0.000 0.868 62 R HN 0.677 nan 8.270 nan 0.000 0.453 63 R N 0.696 121.097 120.500 -0.166 0.000 2.115 63 R HA 0.035 4.383 4.340 0.013 0.000 0.230 63 R C 2.014 178.137 176.300 -0.295 0.000 1.111 63 R CA 1.312 57.234 56.100 -0.295 0.000 0.976 63 R CB -0.370 29.604 30.300 -0.544 0.000 0.870 63 R HN 0.299 nan 8.270 nan 0.000 0.445 64 A N 1.934 124.612 122.820 -0.236 0.000 1.874 64 A HA 0.065 4.392 4.320 0.013 0.000 0.214 64 A C 2.270 179.814 177.584 -0.066 0.000 1.189 64 A CA 0.745 52.680 52.037 -0.169 0.000 0.615 64 A CB -0.308 18.555 19.000 -0.228 0.000 0.830 64 A HN 0.228 nan 8.150 nan 0.000 0.443 65 I N -0.243 120.300 120.570 -0.046 0.000 2.226 65 I HA -0.224 3.954 4.170 0.013 0.000 0.245 65 I C 2.513 178.632 176.117 0.003 0.000 1.100 65 I CA 1.760 63.049 61.300 -0.017 0.000 1.374 65 I CB -0.584 37.401 38.000 -0.026 0.000 1.057 65 I HN 0.224 nan 8.210 nan 0.000 0.413 66 T N -0.185 114.359 114.554 -0.017 0.000 2.821 66 T HA -0.145 4.212 4.350 0.013 0.000 0.267 66 T C 1.927 176.659 174.700 0.053 0.000 1.046 66 T CA 1.839 63.948 62.100 0.015 0.000 1.139 66 T CB -0.285 68.570 68.868 -0.022 0.000 0.871 66 T HN 0.355 nan 8.240 nan 0.000 0.454 67 T N 2.019 116.583 114.554 0.016 0.000 2.684 67 T HA -0.101 4.256 4.350 0.013 0.000 0.267 67 T C 2.366 177.084 174.700 0.030 0.000 1.036 67 T CA 1.307 63.424 62.100 0.029 0.000 1.148 67 T CB -0.559 68.331 68.868 0.037 0.000 0.863 67 T HN 0.441 nan 8.240 nan 0.000 0.436 68 A N 0.926 123.761 122.820 0.025 0.000 1.883 68 A HA -0.191 4.137 4.320 0.013 0.000 0.217 68 A C 1.992 179.588 177.584 0.020 0.000 1.186 68 A CA 2.404 54.450 52.037 0.014 0.000 0.624 68 A CB -1.035 17.972 19.000 0.011 0.000 0.822 68 A HN 0.727 nan 8.150 nan 0.000 0.444 69 H N -0.135 118.915 119.070 -0.032 0.000 2.319 69 H HA -0.046 4.518 4.556 0.012 0.000 0.299 69 H C 1.730 177.044 175.328 -0.023 0.000 1.092 69 H CA 2.063 58.094 56.048 -0.030 0.000 1.302 69 H CB -0.259 29.489 29.762 -0.024 0.000 1.373 69 H HN 0.367 nan 8.280 nan 0.000 0.497 70 L N -0.307 120.909 121.223 -0.012 0.000 2.056 70 L HA -0.091 4.257 4.340 0.013 0.000 0.207 70 L C 2.895 179.713 176.870 -0.087 0.000 1.078 70 L CA 0.869 55.675 54.840 -0.058 0.000 0.749 70 L CB -0.675 41.406 42.059 0.037 0.000 0.901 70 L HN 0.459 nan 8.230 nan 0.000 0.433 71 A N 0.327 123.113 122.820 -0.057 0.000 1.858 71 A HA -0.168 4.160 4.320 0.013 0.000 0.216 71 A C 2.243 179.774 177.584 -0.087 0.000 1.190 71 A CA 1.436 53.441 52.037 -0.053 0.000 0.617 71 A CB -0.771 18.210 19.000 -0.033 0.000 0.827 71 A HN 0.341 nan 8.150 nan 0.000 0.443 72 L N -0.366 120.784 121.223 -0.122 0.000 2.131 72 L HA -0.187 4.160 4.340 0.013 0.000 0.210 72 L C 2.465 179.237 176.870 -0.163 0.000 1.092 72 L CA 1.555 56.304 54.840 -0.151 0.000 0.759 72 L CB -0.561 41.393 42.059 -0.175 0.000 0.903 72 L HN 0.562 nan 8.230 nan 0.000 0.435 73 D N -0.141 120.126 120.400 -0.220 0.000 2.092 73 D HA -0.180 4.467 4.640 0.013 0.000 0.193 73 D C 2.060 178.303 176.300 -0.095 0.000 0.994 73 D CA 1.712 55.595 54.000 -0.194 0.000 0.828 73 D CB 0.323 40.951 40.800 -0.286 0.000 0.963 73 D HN 0.215 nan 8.370 nan 0.000 0.450 74 S N -0.031 115.622 115.700 -0.078 0.000 2.382 74 S HA -0.071 4.407 4.470 0.013 0.000 0.228 74 S C 1.933 176.518 174.600 -0.026 0.000 1.027 74 S CA 1.028 59.206 58.200 -0.038 0.000 0.991 74 S CB -0.080 63.104 63.200 -0.027 0.000 0.823 74 S HN 0.447 nan 8.310 nan 0.000 0.469 75 A N 0.607 123.403 122.820 -0.040 0.000 2.238 75 A HA 0.189 4.516 4.320 0.013 0.000 0.208 75 A C 0.660 178.233 177.584 -0.018 0.000 1.177 75 A CA 0.494 52.514 52.037 -0.027 0.000 0.804 75 A CB -0.318 18.655 19.000 -0.044 0.000 0.823 75 A HN 0.367 nan 8.150 nan 0.000 0.482 76 D N -0.819 119.570 120.400 -0.018 0.000 2.697 76 D HA -0.152 4.495 4.640 0.013 0.000 0.238 76 D C 0.288 176.604 176.300 0.027 0.000 1.152 76 D CA 0.755 54.771 54.000 0.026 0.000 0.666 76 D CB -0.777 40.064 40.800 0.068 0.000 1.037 76 D HN 0.467 nan 8.370 nan 0.000 0.423 77 R N 0.445 120.869 120.500 -0.127 0.000 2.668 77 R HA 0.113 4.461 4.340 0.013 0.000 0.435 77 R C 1.232 177.231 176.300 -0.501 0.000 1.059 77 R CA -0.677 55.168 56.100 -0.426 0.000 1.073 77 R CB 0.130 30.185 30.300 -0.407 0.000 1.401 77 R HN 0.145 nan 8.270 nan 0.000 0.590 78 L N 1.141 122.224 121.223 -0.234 0.000 2.261 78 L HA -0.124 4.224 4.340 0.013 0.000 0.216 78 L C 1.831 178.651 176.870 -0.083 0.000 1.114 78 L CA 1.582 56.343 54.840 -0.131 0.000 0.777 78 L CB -0.527 41.521 42.059 -0.019 0.000 0.910 78 L HN 0.464 nan 8.230 nan 0.000 0.440 79 W N 0.158 121.449 121.300 -0.015 0.000 3.256 79 W HA 0.223 4.891 4.660 0.014 0.000 0.269 79 W C 0.869 177.380 176.519 -0.014 0.000 1.310 79 W CA -0.762 56.578 57.345 -0.009 0.000 1.673 79 W CB -1.279 28.176 29.460 -0.008 0.000 1.115 79 W HN 0.080 nan 8.180 nan 0.000 0.686 80 I N 1.027 121.316 120.570 -0.468 0.000 2.823 80 I HA 0.407 4.584 4.170 0.013 0.000 0.290 80 I C -2.091 173.940 176.117 -0.144 0.000 1.091 80 I CA -2.273 58.770 61.300 -0.428 0.000 1.365 80 I CB -0.164 37.441 38.000 -0.659 0.000 1.427 80 I HN -0.404 nan 8.210 nan 0.000 0.583 81 P HA 0.186 nan 4.420 nan 0.000 0.269 81 P C -0.772 176.437 177.300 -0.152 0.000 1.209 81 P CA -0.219 62.836 63.100 -0.075 0.000 0.776 81 P CB 1.062 32.725 31.700 -0.061 0.000 0.876 82 V N 2.801 122.637 119.914 -0.129 0.000 2.841 82 V HA 0.730 4.857 4.120 0.013 0.000 0.310 82 V C -1.458 174.557 176.094 -0.132 0.000 1.090 82 V CA -0.767 61.435 62.300 -0.163 0.000 0.930 82 V CB 2.291 34.059 31.823 -0.093 0.000 1.014 82 V HN 0.341 nan 8.190 nan 0.000 0.425 83 R N 4.571 124.969 120.500 -0.171 0.000 2.686 83 R HA 0.658 5.006 4.340 0.013 0.000 0.283 83 R C -1.138 175.228 176.300 0.110 0.000 0.978 83 R CA -0.629 55.470 56.100 -0.002 0.000 0.897 83 R CB 2.543 32.887 30.300 0.073 0.000 1.192 83 R HN 0.904 nan 8.270 nan 0.000 0.457 84 R N 0.237 120.797 120.500 0.101 0.000 2.750 84 R HA 0.629 4.977 4.340 0.013 0.000 0.281 84 R C -0.642 175.651 176.300 -0.010 0.000 0.972 84 R CA -0.872 55.260 56.100 0.052 0.000 0.912 84 R CB 2.456 32.765 30.300 0.015 0.000 1.187 84 R HN 0.563 nan 8.270 nan 0.000 0.464 85 S N 1.411 117.033 115.700 -0.130 0.000 2.533 85 S HA 0.175 4.653 4.470 0.013 0.000 0.271 85 S C 0.390 174.874 174.600 -0.194 0.000 1.143 85 S CA -0.967 57.071 58.200 -0.271 0.000 0.891 85 S CB 0.776 63.445 63.200 -0.884 0.000 1.105 85 S HN 0.878 nan 8.310 nan 0.000 0.468 86 W N 5.292 126.507 121.300 -0.142 0.000 2.364 86 W HA -0.100 4.556 4.660 -0.008 0.000 0.281 86 W C 0.835 177.291 176.519 -0.106 0.000 1.219 86 W CA 0.825 58.094 57.345 -0.126 0.000 1.220 86 W CB -0.622 28.849 29.460 0.018 0.000 1.127 86 W HN 0.724 nan 8.180 nan 0.000 0.556 87 R N 0.468 120.362 120.500 -1.010 0.000 2.285 87 R HA -0.061 4.287 4.340 0.013 0.000 0.213 87 R C 1.564 177.712 176.300 -0.254 0.000 1.068 87 R CA 0.735 56.275 56.100 -0.934 0.000 1.004 87 R CB -0.259 29.465 30.300 -0.960 0.000 0.873 87 R HN 0.167 nan 8.270 nan 0.000 0.467 88 L N 0.464 121.584 121.223 -0.170 0.000 2.607 88 L HA 0.101 4.448 4.340 0.013 0.000 0.228 88 L C -0.020 176.911 176.870 0.101 0.000 1.123 88 L CA 0.221 55.099 54.840 0.062 0.000 0.890 88 L CB -0.506 41.604 42.059 0.085 0.000 1.103 88 L HN -0.036 nan 8.230 nan 0.000 0.468 89 N N 0.655 119.351 118.700 -0.005 0.000 2.381 89 N HA -0.012 4.735 4.740 0.013 0.000 0.241 89 N C 0.443 175.927 175.510 -0.044 0.000 1.279 89 N CA -0.033 52.939 53.050 -0.130 0.000 0.896 89 N CB 0.318 38.531 38.487 -0.458 0.000 1.118 89 N HN 0.084 nan 8.380 nan 0.000 0.438 90 E N 0.765 120.753 120.200 -0.355 0.000 2.438 90 E HA -0.089 4.268 4.350 0.013 0.000 0.261 90 E C -0.101 176.677 176.600 0.298 0.000 1.103 90 E CA -0.108 56.262 56.400 -0.049 0.000 0.959 90 E CB 0.494 30.082 29.700 -0.187 0.000 0.958 90 E HN 0.300 nan 8.360 nan 0.000 0.447 91 R N 2.420 123.107 120.500 0.311 0.000 2.583 91 R HA -0.092 4.256 4.340 0.013 0.000 0.274 91 R C -0.125 176.406 176.300 0.385 0.000 0.998 91 R CA -0.116 56.165 56.100 0.302 0.000 1.081 91 R CB 0.167 30.539 30.300 0.119 0.000 0.940 91 R HN 0.627 nan 8.270 nan 0.000 0.413 92 H N 3.901 122.986 119.070 0.026 0.000 2.848 92 H HA -0.060 4.510 4.556 0.023 0.000 0.317 92 H C -0.435 174.817 175.328 -0.126 0.000 1.046 92 H CA 0.597 56.467 56.048 -0.297 0.000 1.470 92 H CB 0.516 29.740 29.762 -0.897 0.000 1.483 92 H HN 0.565 nan 8.280 nan 0.000 0.548 93 Y N 3.858 124.055 120.300 -0.172 0.000 2.532 93 Y HA 0.117 4.675 4.550 0.013 0.000 0.283 93 Y C 1.809 177.627 175.900 -0.136 0.000 1.181 93 Y CA 0.486 58.503 58.100 -0.139 0.000 1.256 93 Y CB 0.004 38.395 38.460 -0.115 0.000 1.112 93 Y HN 1.060 nan 8.280 nan 0.000 0.521 94 G N 1.351 110.280 108.800 0.216 0.000 2.652 94 G HA2 -0.429 3.538 3.960 0.013 0.000 0.318 94 G HA3 -0.429 3.538 3.960 0.013 0.000 0.318 94 G C 1.581 176.497 174.900 0.027 0.000 1.295 94 G CA 0.807 45.943 45.100 0.059 0.000 0.999 94 G HN 0.566 nan 8.290 nan 0.000 0.548 95 A N -1.526 121.239 122.820 -0.092 0.000 2.125 95 A HA 0.247 4.575 4.320 0.013 0.000 0.219 95 A C 2.429 180.077 177.584 0.106 0.000 1.156 95 A CA 2.284 54.334 52.037 0.022 0.000 0.671 95 A CB -0.241 18.764 19.000 0.008 0.000 0.794 95 A HN 0.867 nan 8.150 nan 0.000 0.459 96 L N -0.200 121.023 121.223 -0.000 0.000 2.478 96 L HA 0.000 4.348 4.340 0.013 0.000 0.223 96 L C 1.097 178.083 176.870 0.194 0.000 1.140 96 L CA 0.790 55.667 54.840 0.063 0.000 0.842 96 L CB -0.535 41.354 42.059 -0.283 0.000 0.953 96 L HN 0.433 nan 8.230 nan 0.000 0.452 97 Q N -0.211 119.690 119.800 0.168 0.000 2.255 97 Q HA 0.303 4.651 4.340 0.013 0.000 0.280 97 Q C 1.179 177.240 176.000 0.101 0.000 1.068 97 Q CA 0.779 56.688 55.803 0.177 0.000 0.911 97 Q CB 0.083 28.898 28.738 0.129 0.000 1.157 97 Q HN 0.433 nan 8.270 nan 0.000 0.380 98 G N 2.108 110.863 108.800 -0.076 0.000 2.175 98 G HA2 -0.233 3.735 3.960 0.013 0.000 0.244 98 G HA3 -0.233 3.735 3.960 0.013 0.000 0.244 98 G C -0.398 174.294 174.900 -0.347 0.000 0.982 98 G CA -0.407 44.278 45.100 -0.693 0.000 0.641 98 G HN 0.399 nan 8.290 nan 0.000 0.527 99 L N 2.023 123.234 121.223 -0.019 0.000 2.334 99 L HA 0.636 4.983 4.340 0.013 0.000 0.275 99 L C 0.516 177.433 176.870 0.078 0.000 1.036 99 L CA -0.869 54.033 54.840 0.103 0.000 0.807 99 L CB 1.412 43.657 42.059 0.310 0.000 1.231 99 L HN 0.374 nan 8.230 nan 0.000 0.438 100 D N 1.129 121.523 120.400 -0.010 0.000 2.466 100 D HA 0.122 4.770 4.640 0.013 0.000 0.262 100 D C 0.644 176.985 176.300 0.067 0.000 1.177 100 D CA -0.518 53.421 54.000 -0.102 0.000 1.035 100 D CB 1.060 41.775 40.800 -0.142 0.000 1.105 100 D HN 0.438 nan 8.370 nan 0.000 0.551 101 K N -0.189 120.205 120.400 -0.009 0.000 2.057 101 K HA -0.111 4.217 4.320 0.013 0.000 0.207 101 K C 2.006 178.592 176.600 -0.023 0.000 1.049 101 K CA 1.435 57.772 56.287 0.082 0.000 0.931 101 K CB -0.448 32.037 32.500 -0.025 0.000 0.714 101 K HN 0.475 nan 8.250 nan 0.000 0.440 102 A N 1.175 123.966 122.820 -0.049 0.000 1.845 102 A HA -0.229 4.099 4.320 0.013 0.000 0.215 102 A C 2.022 179.597 177.584 -0.015 0.000 1.195 102 A CA 2.025 54.027 52.037 -0.058 0.000 0.616 102 A CB -0.747 18.219 19.000 -0.056 0.000 0.832 102 A HN 0.562 nan 8.150 nan 0.000 0.443 103 E N -0.710 119.500 120.200 0.016 0.000 2.338 103 E HA -0.096 4.261 4.350 0.013 0.000 0.197 103 E C 1.730 178.376 176.600 0.077 0.000 1.007 103 E CA 1.623 58.039 56.400 0.026 0.000 0.849 103 E CB -0.290 29.425 29.700 0.026 0.000 0.774 103 E HN 0.526 nan 8.360 nan 0.000 0.506 104 T N 0.502 115.171 114.554 0.192 0.000 2.809 104 T HA -0.041 4.317 4.350 0.013 0.000 0.260 104 T C 1.493 176.347 174.700 0.257 0.000 1.039 104 T CA 1.142 63.453 62.100 0.351 0.000 1.141 104 T CB -0.066 69.173 68.868 0.618 0.000 0.869 104 T HN 0.163 nan 8.240 nan 0.000 0.437 105 K N 1.427 121.880 120.400 0.089 0.000 2.209 105 K HA 0.040 4.367 4.320 0.013 0.000 0.204 105 K C 2.527 179.132 176.600 0.008 0.000 1.048 105 K CA 1.016 57.303 56.287 0.000 0.000 0.940 105 K CB -0.234 32.152 32.500 -0.190 0.000 0.729 105 K HN 0.292 nan 8.250 nan 0.000 0.451 106 A N 2.352 125.162 122.820 -0.016 0.000 1.855 106 A HA -0.186 4.141 4.320 0.013 0.000 0.215 106 A C 2.093 179.630 177.584 -0.078 0.000 1.191 106 A CA 1.455 53.467 52.037 -0.043 0.000 0.613 106 A CB -0.337 18.634 19.000 -0.048 0.000 0.829 106 A HN 0.421 nan 8.150 nan 0.000 0.442 107 R N -3.158 117.236 120.500 -0.177 0.000 2.300 107 R HA 0.189 4.536 4.340 0.013 0.000 0.199 107 R C 0.638 176.711 176.300 -0.378 0.000 0.920 107 R CA 0.777 56.672 56.100 -0.341 0.000 1.046 107 R CB -0.176 29.806 30.300 -0.530 0.000 0.984 107 R HN 0.478 nan 8.270 nan 0.000 0.493 108 Y N 0.320 120.703 120.300 0.139 0.000 2.423 108 Y HA 0.399 4.959 4.550 0.016 0.000 0.257 108 Y C 0.892 176.838 175.900 0.077 0.000 1.087 108 Y CA -0.103 58.107 58.100 0.183 0.000 1.258 108 Y CB 1.122 39.825 38.460 0.404 0.000 1.237 108 Y HN 0.304 nan 8.280 nan 0.000 0.517 109 G N 0.706 109.604 108.800 0.163 0.000 2.712 109 G HA2 0.007 3.975 3.960 0.013 0.000 0.686 109 G HA3 0.007 3.975 3.960 0.013 0.000 0.686 109 G C 0.511 175.445 174.900 0.056 0.000 1.321 109 G CA 0.076 45.216 45.100 0.066 0.000 0.813 109 G HN 0.316 nan 8.290 nan 0.000 0.599 110 E N -0.040 120.172 120.200 0.019 0.000 2.106 110 E HA -0.041 4.317 4.350 0.013 0.000 0.192 110 E C 2.222 178.842 176.600 0.034 0.000 0.984 110 E CA 2.243 58.666 56.400 0.038 0.000 0.806 110 E CB -0.463 29.239 29.700 0.003 0.000 0.750 110 E HN 1.285 nan 8.360 nan 0.000 0.458 111 E N -0.014 120.164 120.200 -0.037 0.000 2.085 111 E HA -0.260 4.098 4.350 0.013 0.000 0.194 111 E C 2.221 178.702 176.600 -0.199 0.000 0.994 111 E CA 1.750 58.098 56.400 -0.087 0.000 0.801 111 E CB -0.025 29.622 29.700 -0.087 0.000 0.743 111 E HN 0.518 nan 8.360 nan 0.000 0.453 112 Q N -1.040 118.539 119.800 -0.368 0.000 2.384 112 Q HA 0.021 4.369 4.340 0.013 0.000 0.207 112 Q C 1.681 177.171 176.000 -0.850 0.000 0.904 112 Q CA 0.109 55.421 55.803 -0.819 0.000 0.933 112 Q CB 0.139 28.077 28.738 -1.334 0.000 1.077 112 Q HN 0.374 nan 8.270 nan 0.000 0.522 113 F N 1.604 121.282 119.950 -0.453 0.000 2.120 113 F HA -0.280 4.255 4.527 0.014 0.000 0.300 113 F C 1.863 177.633 175.800 -0.050 0.000 1.095 113 F CA 1.386 59.321 58.000 -0.109 0.000 1.249 113 F CB 0.086 39.110 39.000 0.040 0.000 0.995 113 F HN 0.010 nan 8.300 nan 0.000 0.480 114 M N 0.554 120.117 119.600 -0.062 0.000 2.156 114 M HA -0.020 4.467 4.480 0.013 0.000 0.264 114 M C 2.595 178.794 176.300 -0.168 0.000 1.067 114 M CA 1.447 56.684 55.300 -0.105 0.000 1.131 114 M CB -2.195 30.412 32.600 0.012 0.000 1.368 114 M HN 0.298 nan 8.290 nan 0.000 0.416 115 A N 0.267 122.946 122.820 -0.234 0.000 1.849 115 A HA -0.206 4.122 4.320 0.013 0.000 0.217 115 A C 1.884 179.399 177.584 -0.115 0.000 1.202 115 A CA 1.787 53.688 52.037 -0.226 0.000 0.629 115 A CB -1.308 17.460 19.000 -0.387 0.000 0.834 115 A HN 0.630 nan 8.150 nan 0.000 0.447 116 W N -0.213 120.982 121.300 -0.174 0.000 2.468 116 W HA -0.014 4.658 4.660 0.019 0.000 0.262 116 W C 2.351 178.706 176.519 -0.274 0.000 1.241 116 W CA 0.769 57.969 57.345 -0.242 0.000 1.232 116 W CB -0.763 28.526 29.460 -0.287 0.000 1.124 116 W HN 0.486 nan 8.180 nan 0.000 0.597 117 R N 0.892 121.324 120.500 -0.113 0.000 2.064 117 R HA -0.097 4.251 4.340 0.013 0.000 0.228 117 R C 2.278 178.554 176.300 -0.040 0.000 1.144 117 R CA 2.841 58.858 56.100 -0.139 0.000 0.932 117 R CB -0.264 29.896 30.300 -0.232 0.000 0.833 117 R HN -0.031 nan 8.270 nan 0.000 0.429 118 R N 0.313 120.797 120.500 -0.025 0.000 2.659 118 R HA 0.188 4.536 4.340 0.013 0.000 0.418 118 R C -0.102 176.218 176.300 0.034 0.000 1.076 118 R CA 0.339 56.447 56.100 0.014 0.000 1.093 118 R CB 0.154 30.464 30.300 0.016 0.000 1.400 118 R HN 0.297 nan 8.270 nan 0.000 0.583 119 S N -0.543 115.176 115.700 0.032 0.000 2.475 119 S HA 0.197 4.675 4.470 0.013 0.000 0.281 119 S C 0.918 175.571 174.600 0.088 0.000 1.198 119 S CA -0.504 57.732 58.200 0.060 0.000 1.063 119 S CB 0.537 63.763 63.200 0.044 0.000 0.972 119 S HN 0.461 nan 8.310 nan 0.000 0.486 120 Y N 4.234 124.529 120.300 -0.007 0.000 2.256 120 Y HA -0.104 4.457 4.550 0.019 0.000 0.288 120 Y C 1.779 177.672 175.900 -0.012 0.000 1.155 120 Y CA 2.479 60.573 58.100 -0.009 0.000 1.203 120 Y CB 0.077 38.535 38.460 -0.004 0.000 0.980 120 Y HN 0.873 nan 8.280 nan 0.000 0.530 121 D N -2.556 117.837 120.400 -0.012 0.000 2.469 121 D HA 0.074 4.722 4.640 0.013 0.000 0.213 121 D C -0.338 175.937 176.300 -0.042 0.000 1.135 121 D CA 0.256 54.221 54.000 -0.058 0.000 0.834 121 D CB -0.333 40.507 40.800 0.067 0.000 1.009 121 D HN 0.162 nan 8.370 nan 0.000 0.507 122 T N 3.328 117.880 114.554 -0.003 0.000 2.842 122 T HA 0.429 4.786 4.350 0.013 0.000 0.308 122 T C -2.694 172.023 174.700 0.028 0.000 1.041 122 T CA -1.276 60.855 62.100 0.051 0.000 0.964 122 T CB 2.177 71.127 68.868 0.137 0.000 0.972 122 T HN 0.012 nan 8.240 nan 0.000 0.460 123 P HA 0.330 nan 4.420 nan 0.000 0.274 123 P C -2.609 174.301 177.300 -0.649 0.000 1.231 123 P CA -1.784 61.124 63.100 -0.320 0.000 0.790 123 P CB -0.060 31.465 31.700 -0.293 0.000 0.951 124 P HA 0.247 nan 4.420 nan 0.000 0.274 124 P C -2.499 174.127 177.300 -1.123 0.000 1.260 124 P CA -1.624 60.396 63.100 -1.801 0.000 0.793 124 P CB -1.424 29.502 31.700 -1.290 0.000 1.048 125 P HA 0.128 nan 4.420 nan 0.000 0.269 125 P C -2.218 174.838 177.300 -0.406 0.000 1.217 125 P CA -0.867 61.880 63.100 -0.587 0.000 0.783 125 P CB -1.309 30.058 31.700 -0.554 0.000 0.898 126 P HA 0.124 nan 4.420 nan 0.000 0.271 126 P C -0.210 177.008 177.300 -0.136 0.000 1.216 126 P CA 0.021 62.989 63.100 -0.220 0.000 0.776 126 P CB 0.393 31.983 31.700 -0.185 0.000 0.881 127 I N 1.468 121.980 120.570 -0.096 0.000 2.720 127 I HA 0.074 4.251 4.170 0.013 0.000 0.287 127 I C 0.735 176.849 176.117 -0.005 0.000 1.090 127 I CA -0.665 60.638 61.300 0.005 0.000 1.384 127 I CB 0.161 38.225 38.000 0.106 0.000 1.420 127 I HN 0.364 nan 8.210 nan 0.000 0.575 128 E N 6.109 126.328 120.200 0.031 0.000 2.265 128 E HA 0.069 4.426 4.350 0.013 0.000 0.272 128 E C -0.124 176.483 176.600 0.011 0.000 1.067 128 E CA -0.384 56.026 56.400 0.016 0.000 0.900 128 E CB 0.427 30.144 29.700 0.029 0.000 1.017 128 E HN 0.441 nan 8.360 nan 0.000 0.431 129 R N 2.365 122.859 120.500 -0.011 0.000 2.697 129 R HA -0.054 4.293 4.340 0.013 0.000 0.265 129 R C 1.112 177.412 176.300 0.001 0.000 1.009 129 R CA 1.466 57.559 56.100 -0.012 0.000 1.099 129 R CB 0.165 30.449 30.300 -0.026 0.000 0.965 129 R HN 0.929 nan 8.270 nan 0.000 0.428 130 G N 1.581 110.385 108.800 0.007 0.000 2.196 130 G HA2 -0.364 3.604 3.960 0.013 0.000 0.268 130 G HA3 -0.364 3.604 3.960 0.013 0.000 0.268 130 G C 0.149 175.048 174.900 -0.002 0.000 0.975 130 G CA 0.770 45.873 45.100 0.005 0.000 0.648 130 G HN 0.770 nan 8.290 nan 0.000 0.538 131 S N -1.186 114.517 115.700 0.005 0.000 2.661 131 S HA 0.509 4.986 4.470 0.013 0.000 0.265 131 S C 1.206 175.772 174.600 -0.056 0.000 1.225 131 S CA 0.546 58.739 58.200 -0.013 0.000 0.986 131 S CB 1.332 64.542 63.200 0.018 0.000 1.008 131 S HN 0.362 nan 8.310 nan 0.000 0.565 132 Q N -0.686 119.017 119.800 -0.162 0.000 2.096 132 Q HA -0.080 4.268 4.340 0.013 0.000 0.204 132 Q C 0.187 175.908 176.000 -0.464 0.000 0.982 132 Q CA 1.546 57.114 55.803 -0.391 0.000 0.850 132 Q CB -0.183 28.143 28.738 -0.687 0.000 0.901 132 Q HN 0.812 nan 8.270 nan 0.000 0.422 133 F N -0.349 119.672 119.950 0.118 0.000 2.750 133 F HA 0.301 4.834 4.527 0.010 0.000 0.297 133 F C 0.241 176.102 175.800 0.102 0.000 1.138 133 F CA -0.302 57.780 58.000 0.136 0.000 1.346 133 F CB 0.675 39.801 39.000 0.210 0.000 0.965 133 F HN -0.203 nan 8.300 nan 0.000 0.514 134 S N 0.041 115.851 115.700 0.182 0.000 2.541 134 S HA 0.313 4.791 4.470 0.013 0.000 0.283 134 S C 0.841 175.536 174.600 0.159 0.000 1.196 134 S CA -0.328 57.967 58.200 0.158 0.000 1.062 134 S CB 1.154 64.412 63.200 0.098 0.000 1.009 134 S HN 0.274 nan 8.310 nan 0.000 0.502 135 Q N 1.509 121.428 119.800 0.198 0.000 2.282 135 Q HA 0.098 4.445 4.340 0.013 0.000 0.206 135 Q C 1.439 177.584 176.000 0.240 0.000 0.878 135 Q CA 0.110 56.075 55.803 0.270 0.000 0.944 135 Q CB 0.200 29.192 28.738 0.423 0.000 1.100 135 Q HN 0.825 nan 8.270 nan 0.000 0.509 136 D N -0.022 120.452 120.400 0.122 0.000 2.228 136 D HA -0.198 4.450 4.640 0.013 0.000 0.203 136 D C 1.007 177.362 176.300 0.091 0.000 0.988 136 D CA 1.436 55.476 54.000 0.066 0.000 0.864 136 D CB 0.172 40.972 40.800 -0.001 0.000 0.928 136 D HN 0.239 nan 8.370 nan 0.000 0.469 137 A N 0.318 123.196 122.820 0.096 0.000 2.308 137 A HA 0.014 4.342 4.320 0.013 0.000 0.217 137 A C 0.801 178.436 177.584 0.085 0.000 1.216 137 A CA -0.245 51.835 52.037 0.071 0.000 0.864 137 A CB 0.021 19.047 19.000 0.044 0.000 0.902 137 A HN 0.125 nan 8.150 nan 0.000 0.499 138 D N 1.110 121.597 120.400 0.146 0.000 2.417 138 D HA 0.090 4.738 4.640 0.013 0.000 0.250 138 D C -1.459 174.864 176.300 0.039 0.000 1.166 138 D CA -1.398 52.666 54.000 0.106 0.000 0.881 138 D CB 1.331 42.238 40.800 0.177 0.000 1.164 138 D HN 0.068 nan 8.370 nan 0.000 0.467 139 P HA -0.158 nan 4.420 nan 0.000 0.221 139 P C 1.210 178.442 177.300 -0.113 0.000 1.145 139 P CA 0.829 63.903 63.100 -0.044 0.000 0.795 139 P CB -0.047 31.628 31.700 -0.042 0.000 0.775 140 R N -0.788 119.562 120.500 -0.250 0.000 2.235 140 R HA -0.084 4.264 4.340 0.013 0.000 0.213 140 R C 0.760 176.765 176.300 -0.491 0.000 1.059 140 R CA 1.065 56.921 56.100 -0.407 0.000 0.997 140 R CB -0.839 29.122 30.300 -0.564 0.000 0.884 140 R HN 0.168 nan 8.270 nan 0.000 0.462 141 Y N 0.099 120.387 120.300 -0.021 0.000 2.607 141 Y HA 0.452 5.010 4.550 0.013 0.000 0.266 141 Y C 2.037 177.894 175.900 -0.072 0.000 1.178 141 Y CA -0.390 57.672 58.100 -0.063 0.000 1.226 141 Y CB 0.389 38.854 38.460 0.008 0.000 1.144 141 Y HN 0.148 nan 8.280 nan 0.000 0.528 142 A N 0.145 122.986 122.820 0.035 0.000 1.940 142 A HA -0.208 4.120 4.320 0.013 0.000 0.219 142 A C 1.730 179.317 177.584 0.004 0.000 1.176 142 A CA 2.240 54.288 52.037 0.018 0.000 0.631 142 A CB -0.396 18.605 19.000 0.001 0.000 0.814 142 A HN 0.288 nan 8.150 nan 0.000 0.446 143 D N -0.377 120.023 120.400 0.001 0.000 2.348 143 D HA -0.033 4.614 4.640 0.013 0.000 0.216 143 D C 1.296 177.588 176.300 -0.014 0.000 0.970 143 D CA 1.150 55.154 54.000 0.007 0.000 0.889 143 D CB -0.174 40.647 40.800 0.034 0.000 0.912 143 D HN 0.766 nan 8.370 nan 0.000 0.524 144 I N -4.409 116.120 120.570 -0.067 0.000 3.816 144 I HA 0.443 4.621 4.170 0.013 0.000 0.334 144 I C 0.873 176.920 176.117 -0.116 0.000 1.551 144 I CA -0.370 60.847 61.300 -0.137 0.000 1.153 144 I CB 0.241 38.006 38.000 -0.392 0.000 1.197 144 I HN -0.111 nan 8.210 nan 0.000 0.439 145 G N 1.520 110.286 108.800 -0.056 0.000 2.221 145 G HA2 -0.115 3.852 3.960 0.013 0.000 0.265 145 G HA3 -0.115 3.852 3.960 0.013 0.000 0.265 145 G C 1.049 175.919 174.900 -0.050 0.000 1.041 145 G CA 0.191 45.262 45.100 -0.047 0.000 0.807 145 G HN 1.527 nan 8.290 nan 0.000 0.502 146 G N -2.060 106.733 108.800 -0.010 0.000 2.241 146 G HA2 0.393 4.361 3.960 0.013 0.000 0.244 146 G HA3 0.393 4.361 3.960 0.013 0.000 0.244 146 G C 1.533 176.400 174.900 -0.056 0.000 0.998 146 G CA 0.782 45.894 45.100 0.021 0.000 0.621 146 G HN 3.010 nan 8.290 nan 0.000 0.519 147 G N -0.426 108.269 108.800 -0.175 0.000 2.710 147 G HA2 0.345 4.313 3.960 0.013 0.000 0.668 147 G HA3 0.345 4.313 3.960 0.013 0.000 0.668 147 G C -1.868 172.788 174.900 -0.406 0.000 1.320 147 G CA 0.258 45.157 45.100 -0.336 0.000 0.860 147 G HN 1.133 nan 8.290 nan 0.000 0.538 148 P HA 0.431 nan 4.420 nan 0.000 0.276 148 P C 0.876 177.676 177.300 -0.833 0.000 1.244 148 P CA -0.496 62.273 63.100 -0.552 0.000 0.801 148 P CB 0.755 32.161 31.700 -0.491 0.000 1.006 149 L N -0.354 120.465 121.223 -0.675 0.000 2.607 149 L HA 0.203 4.551 4.340 0.013 0.000 0.228 149 L C 1.085 177.445 176.870 -0.850 0.000 1.123 149 L CA 0.547 54.962 54.840 -0.709 0.000 0.890 149 L CB 0.123 41.968 42.059 -0.356 0.000 1.103 149 L HN 0.545 nan 8.230 nan 0.000 0.468 150 T N -0.598 113.447 114.554 -0.847 0.000 2.843 150 T HA 0.309 4.666 4.350 0.013 0.000 0.337 150 T C -1.811 172.635 174.700 -0.423 0.000 1.754 150 T CA -0.551 61.218 62.100 -0.552 0.000 1.052 150 T CB 1.719 70.352 68.868 -0.393 0.000 1.588 150 T HN 0.121 nan 8.240 nan 0.000 0.493 151 E N 0.867 120.884 120.200 -0.305 0.000 2.356 151 E HA 0.581 4.939 4.350 0.013 0.000 0.275 151 E C -0.632 175.804 176.600 -0.274 0.000 0.904 151 E CA -1.022 55.233 56.400 -0.240 0.000 0.757 151 E CB 1.888 31.509 29.700 -0.132 0.000 1.232 151 E HN 0.934 nan 8.360 nan 0.000 0.442 152 C N 0.440 119.595 119.300 -0.241 0.000 2.423 152 C HA 0.477 4.945 4.460 0.013 0.000 0.378 152 C C 1.579 176.418 174.990 -0.252 0.000 1.244 152 C CA -0.780 58.085 59.018 -0.256 0.000 1.978 152 C CB 0.152 27.749 27.740 -0.239 0.000 2.252 152 C HN 0.888 nan 8.230 nan 0.000 0.526 153 L N 2.033 123.084 121.223 -0.287 0.000 2.141 153 L HA 0.091 4.439 4.340 0.013 0.000 0.209 153 L C 2.600 179.221 176.870 -0.414 0.000 1.094 153 L CA 2.467 57.157 54.840 -0.251 0.000 0.763 153 L CB -1.422 40.569 42.059 -0.113 0.000 0.908 153 L HN 0.921 nan 8.230 nan 0.000 0.437 154 A N -0.745 121.558 122.820 -0.860 0.000 1.917 154 A HA -0.256 4.072 4.320 0.013 0.000 0.219 154 A C 1.996 179.440 177.584 -0.234 0.000 1.182 154 A CA 2.040 53.644 52.037 -0.721 0.000 0.633 154 A CB -0.768 17.810 19.000 -0.703 0.000 0.819 154 A HN 0.514 nan 8.150 nan 0.000 0.448 155 D N -0.352 119.933 120.400 -0.192 0.000 2.117 155 D HA -0.098 4.550 4.640 0.013 0.000 0.197 155 D C 2.092 178.393 176.300 0.003 0.000 0.987 155 D CA 1.506 55.462 54.000 -0.072 0.000 0.829 155 D CB -0.471 40.279 40.800 -0.083 0.000 0.961 155 D HN 0.243 nan 8.370 nan 0.000 0.460 156 V N 0.747 120.655 119.914 -0.011 0.000 2.358 156 V HA -0.186 3.942 4.120 0.013 0.000 0.246 156 V C 2.686 178.831 176.094 0.084 0.000 1.047 156 V CA 0.890 63.227 62.300 0.062 0.000 1.035 156 V CB -0.439 31.414 31.823 0.050 0.000 0.658 156 V HN 0.046 nan 8.190 nan 0.000 0.452 157 V N 0.405 120.355 119.914 0.060 0.000 2.332 157 V HA -0.300 3.827 4.120 0.013 0.000 0.248 157 V C 2.712 178.881 176.094 0.124 0.000 1.055 157 V CA 2.195 64.567 62.300 0.120 0.000 1.038 157 V CB -1.061 30.856 31.823 0.156 0.000 0.651 157 V HN 0.574 nan 8.190 nan 0.000 0.450 158 A N 1.323 124.190 122.820 0.080 0.000 1.902 158 A HA -0.209 4.119 4.320 0.013 0.000 0.217 158 A C 2.187 179.809 177.584 0.063 0.000 1.181 158 A CA 2.044 54.122 52.037 0.068 0.000 0.623 158 A CB -0.358 18.673 19.000 0.052 0.000 0.818 158 A HN 0.689 nan 8.150 nan 0.000 0.443 159 R N -1.666 118.877 120.500 0.071 0.000 2.280 159 R HA 0.251 4.599 4.340 0.013 0.000 0.195 159 R C 1.449 177.684 176.300 -0.109 0.000 0.935 159 R CA 0.840 56.941 56.100 0.001 0.000 1.033 159 R CB -1.049 29.276 30.300 0.043 0.000 0.964 159 R HN 0.409 nan 8.270 nan 0.000 0.489 160 F N 1.118 120.991 119.950 -0.128 0.000 2.118 160 F HA 0.164 4.697 4.527 0.010 0.000 0.293 160 F C 1.595 177.361 175.800 -0.056 0.000 1.102 160 F CA 1.105 59.029 58.000 -0.125 0.000 1.247 160 F CB -0.163 38.783 39.000 -0.091 0.000 1.017 160 F HN -0.019 nan 8.300 nan 0.000 0.475 161 L N 0.479 121.600 121.223 -0.169 0.000 2.042 161 L HA -0.179 4.168 4.340 0.013 0.000 0.210 161 L C -0.487 176.217 176.870 -0.276 0.000 1.076 161 L CA 1.553 56.232 54.840 -0.267 0.000 0.749 161 L CB -1.822 40.165 42.059 -0.120 0.000 0.893 161 L HN 0.117 nan 8.230 nan 0.000 0.432 162 P HA -0.265 nan 4.420 nan 0.000 0.216 162 P C 1.203 178.381 177.300 -0.203 0.000 1.154 162 P CA 1.621 64.634 63.100 -0.145 0.000 0.865 162 P CB -0.079 31.576 31.700 -0.074 0.000 0.789 163 Y N -1.543 118.509 120.300 -0.414 0.000 2.220 163 Y HA -0.140 4.416 4.550 0.010 0.000 0.291 163 Y C 2.254 177.862 175.900 -0.487 0.000 1.129 163 Y CA 1.147 58.984 58.100 -0.438 0.000 1.161 163 Y CB -0.899 37.263 38.460 -0.497 0.000 0.997 163 Y HN -0.172 nan 8.280 nan 0.000 0.522 164 F N 0.781 120.272 119.950 -0.765 0.000 2.046 164 F HA -0.250 4.282 4.527 0.009 0.000 0.297 164 F C 2.731 178.267 175.800 -0.440 0.000 1.123 164 F CA 2.600 60.218 58.000 -0.635 0.000 1.199 164 F CB -1.090 37.531 39.000 -0.633 0.000 0.972 164 F HN 0.151 nan 8.300 nan 0.000 0.474 165 T N -2.605 111.692 114.554 -0.428 0.000 2.821 165 T HA -0.147 4.211 4.350 0.013 0.000 0.267 165 T C 1.466 175.932 174.700 -0.389 0.000 1.046 165 T CA 1.707 63.560 62.100 -0.412 0.000 1.139 165 T CB -0.570 68.184 68.868 -0.189 0.000 0.871 165 T HN 0.203 nan 8.240 nan 0.000 0.454 166 D N 0.031 120.216 120.400 -0.358 0.000 2.354 166 D HA 0.232 4.880 4.640 0.013 0.000 0.209 166 D C 1.842 177.931 176.300 -0.352 0.000 1.015 166 D CA 0.176 54.004 54.000 -0.287 0.000 0.867 166 D CB 0.510 41.190 40.800 -0.201 0.000 0.933 166 D HN 0.399 nan 8.370 nan 0.000 0.520 167 V N -0.408 119.182 119.914 -0.541 0.000 3.029 167 V HA 0.145 4.273 4.120 0.013 0.000 0.230 167 V C 2.013 177.788 176.094 -0.532 0.000 1.254 167 V CA 0.056 62.016 62.300 -0.567 0.000 1.276 167 V CB 0.214 31.452 31.823 -0.974 0.000 1.080 167 V HN 0.010 nan 8.190 nan 0.000 0.495 168 I N 0.131 120.257 120.570 -0.739 0.000 2.406 168 I HA -0.104 4.074 4.170 0.013 0.000 0.249 168 I C 2.340 178.167 176.117 -0.482 0.000 1.122 168 I CA 0.880 61.802 61.300 -0.630 0.000 1.431 168 I CB -0.082 37.543 38.000 -0.624 0.000 1.087 168 I HN 0.112 nan 8.210 nan 0.000 0.424 169 V N 1.184 120.672 119.914 -0.710 0.000 2.392 169 V HA -0.237 3.890 4.120 0.013 0.000 0.249 169 V C 2.558 178.482 176.094 -0.282 0.000 1.059 169 V CA 2.224 64.190 62.300 -0.555 0.000 1.051 169 V CB -1.263 30.188 31.823 -0.620 0.000 0.658 169 V HN 0.584 nan 8.190 nan 0.000 0.455 170 G N -0.647 108.000 108.800 -0.254 0.000 2.422 170 G HA2 -0.249 3.719 3.960 0.013 0.000 0.218 170 G HA3 -0.249 3.719 3.960 0.013 0.000 0.218 170 G C 1.258 176.103 174.900 -0.092 0.000 1.146 170 G CA 0.970 45.980 45.100 -0.150 0.000 0.769 170 G HN 0.493 nan 8.290 nan 0.000 0.547 171 D N 0.154 120.509 120.400 -0.075 0.000 2.117 171 D HA -0.061 4.587 4.640 0.013 0.000 0.198 171 D C 2.478 178.774 176.300 -0.007 0.000 0.982 171 D CA 0.327 54.322 54.000 -0.007 0.000 0.828 171 D CB -0.173 40.671 40.800 0.073 0.000 0.967 171 D HN 0.089 nan 8.370 nan 0.000 0.464 172 L N 0.742 121.944 121.223 -0.034 0.000 2.046 172 L HA -0.075 4.273 4.340 0.013 0.000 0.208 172 L C 2.348 179.211 176.870 -0.011 0.000 1.077 172 L CA 1.244 56.078 54.840 -0.009 0.000 0.747 172 L CB -0.859 41.189 42.059 -0.018 0.000 0.896 172 L HN -0.021 nan 8.230 nan 0.000 0.432 173 R N -0.320 120.156 120.500 -0.039 0.000 2.127 173 R HA -0.116 4.232 4.340 0.013 0.000 0.238 173 R C 1.592 177.883 176.300 -0.015 0.000 1.134 173 R CA 1.576 57.657 56.100 -0.031 0.000 0.975 173 R CB 0.044 30.314 30.300 -0.051 0.000 0.865 173 R HN 0.364 nan 8.270 nan 0.000 0.447 174 V N -3.088 116.819 119.914 -0.012 0.000 3.421 174 V HA 0.452 4.580 4.120 0.013 0.000 0.316 174 V C 0.725 176.824 176.094 0.009 0.000 1.347 174 V CA 0.351 62.650 62.300 -0.002 0.000 1.183 174 V CB 0.156 31.978 31.823 -0.003 0.000 1.092 174 V HN 0.423 nan 8.190 nan 0.000 0.433 175 G N 0.245 109.053 108.800 0.012 0.000 2.175 175 G HA2 -0.232 3.735 3.960 0.013 0.000 0.244 175 G HA3 -0.232 3.735 3.960 0.013 0.000 0.244 175 G C 0.168 175.085 174.900 0.028 0.000 0.982 175 G CA 0.134 45.246 45.100 0.021 0.000 0.641 175 G HN 0.610 nan 8.290 nan 0.000 0.527 176 K N 1.095 121.512 120.400 0.029 0.000 2.326 176 K HA 0.410 4.738 4.320 0.013 0.000 0.275 176 K C 0.194 176.820 176.600 0.043 0.000 1.018 176 K CA 0.139 56.447 56.287 0.035 0.000 0.962 176 K CB 0.606 33.127 32.500 0.036 0.000 0.953 176 K HN 0.093 nan 8.250 nan 0.000 0.475 177 T N 2.443 117.019 114.554 0.037 0.000 2.752 177 T HA 0.145 4.503 4.350 0.013 0.000 0.295 177 T C -0.132 174.597 174.700 0.048 0.000 0.923 177 T CA -0.460 61.665 62.100 0.042 0.000 1.112 177 T CB 0.376 69.261 68.868 0.028 0.000 0.884 177 T HN 0.150 nan 8.240 nan 0.000 0.525 178 V N 5.383 125.348 119.914 0.085 0.000 2.398 178 V HA 0.430 4.557 4.120 0.013 0.000 0.286 178 V C -0.167 176.003 176.094 0.126 0.000 1.026 178 V CA -0.912 61.468 62.300 0.133 0.000 0.868 178 V CB 1.496 33.443 31.823 0.208 0.000 0.982 178 V HN 0.639 nan 8.190 nan 0.000 0.443 179 L N 7.210 128.497 121.223 0.107 0.000 2.287 179 L HA 0.624 4.972 4.340 0.013 0.000 0.287 179 L C -0.518 176.445 176.870 0.155 0.000 1.022 179 L CA 0.235 55.128 54.840 0.089 0.000 0.814 179 L CB 0.978 43.048 42.059 0.019 0.000 1.217 179 L HN 0.530 nan 8.230 nan 0.000 0.420 180 I N 6.125 126.788 120.570 0.154 0.000 2.355 180 I HA 0.378 4.556 4.170 0.013 0.000 0.288 180 I C -0.799 175.372 176.117 0.090 0.000 0.999 180 I CA -0.814 60.590 61.300 0.174 0.000 1.163 180 I CB 1.674 39.784 38.000 0.183 0.000 1.316 180 I HN 0.243 nan 8.210 nan 0.000 0.454 181 V N 6.275 126.235 119.914 0.075 0.000 2.357 181 V HA 0.825 4.953 4.120 0.013 0.000 0.284 181 V C 0.293 176.372 176.094 -0.026 0.000 1.018 181 V CA -0.029 62.281 62.300 0.017 0.000 0.841 181 V CB 0.946 32.773 31.823 0.007 0.000 0.991 181 V HN 0.984 nan 8.190 nan 0.000 0.437 182 A N 4.216 126.986 122.820 -0.084 0.000 4.729 182 A HA 0.784 5.112 4.320 0.013 0.000 0.170 182 A C -0.805 176.578 177.584 -0.336 0.000 0.741 182 A CA -0.418 51.501 52.037 -0.196 0.000 0.936 182 A CB 1.209 20.218 19.000 0.016 0.000 1.982 182 A HN 0.709 nan 8.150 nan 0.000 0.938 183 H N -1.537 117.573 119.070 0.067 0.000 2.894 183 H HA 0.436 5.001 4.556 0.015 0.000 0.368 183 H C 1.272 176.593 175.328 -0.012 0.000 1.181 183 H CA -0.273 55.803 56.048 0.047 0.000 1.146 183 H CB 1.554 31.402 29.762 0.143 0.000 1.839 183 H HN 0.863 nan 8.280 nan 0.000 0.557 184 G N 0.757 109.617 108.800 0.100 0.000 2.574 184 G HA2 -0.330 3.638 3.960 0.013 0.000 0.220 184 G HA3 -0.330 3.638 3.960 0.013 0.000 0.220 184 G C 1.139 176.081 174.900 0.070 0.000 1.173 184 G CA 0.901 46.038 45.100 0.062 0.000 0.772 184 G HN 0.566 nan 8.290 nan 0.000 0.585 185 N N 0.481 119.246 118.700 0.109 0.000 2.354 185 N HA -0.070 4.678 4.740 0.013 0.000 0.179 185 N C 2.651 178.161 175.510 0.001 0.000 1.021 185 N CA 1.349 54.442 53.050 0.072 0.000 0.887 185 N CB -0.054 38.500 38.487 0.111 0.000 0.974 185 N HN 0.488 nan 8.380 nan 0.000 0.437 186 S N 1.070 116.770 115.700 0.001 0.000 2.395 186 S HA 0.049 4.527 4.470 0.013 0.000 0.225 186 S C 2.138 176.533 174.600 -0.343 0.000 1.027 186 S CA 0.388 58.493 58.200 -0.157 0.000 0.965 186 S CB -0.608 62.564 63.200 -0.047 0.000 0.812 186 S HN 0.163 nan 8.310 nan 0.000 0.482 187 L N 0.771 121.883 121.223 -0.184 0.000 2.201 187 L HA 0.056 4.404 4.340 0.013 0.000 0.212 187 L C 3.027 179.778 176.870 -0.198 0.000 1.105 187 L CA 0.960 55.668 54.840 -0.219 0.000 0.775 187 L CB -0.470 41.533 42.059 -0.093 0.000 0.913 187 L HN 0.248 nan 8.230 nan 0.000 0.440 188 R N 0.157 120.588 120.500 -0.115 0.000 2.096 188 R HA -0.131 4.216 4.340 0.013 0.000 0.235 188 R C 2.499 178.742 176.300 -0.095 0.000 1.127 188 R CA 1.301 57.364 56.100 -0.062 0.000 0.968 188 R CB -0.415 29.887 30.300 0.003 0.000 0.861 188 R HN 0.363 nan 8.270 nan 0.000 0.440 189 A N 1.087 123.809 122.820 -0.164 0.000 1.902 189 A HA -0.174 4.154 4.320 0.013 0.000 0.217 189 A C 2.029 179.481 177.584 -0.220 0.000 1.181 189 A CA 1.173 53.119 52.037 -0.152 0.000 0.623 189 A CB -0.447 18.439 19.000 -0.191 0.000 0.818 189 A HN 0.258 nan 8.150 nan 0.000 0.443 190 L N -0.276 120.651 121.223 -0.494 0.000 2.056 190 L HA -0.040 4.308 4.340 0.013 0.000 0.207 190 L C 2.293 178.987 176.870 -0.294 0.000 1.078 190 L CA 1.813 56.374 54.840 -0.464 0.000 0.749 190 L CB -0.550 41.122 42.059 -0.644 0.000 0.901 190 L HN 0.121 nan 8.230 nan 0.000 0.433 191 V N -0.088 119.687 119.914 -0.231 0.000 2.548 191 V HA -0.231 3.896 4.120 0.013 0.000 0.249 191 V C 2.653 178.693 176.094 -0.090 0.000 1.055 191 V CA 1.719 63.919 62.300 -0.167 0.000 1.065 191 V CB -0.666 31.134 31.823 -0.038 0.000 0.681 191 V HN 0.506 nan 8.190 nan 0.000 0.462 192 K N -0.291 120.079 120.400 -0.050 0.000 2.063 192 K HA -0.284 4.044 4.320 0.013 0.000 0.208 192 K C 2.193 178.790 176.600 -0.005 0.000 1.048 192 K CA 2.187 58.465 56.287 -0.014 0.000 0.928 192 K CB -0.207 32.305 32.500 0.020 0.000 0.713 192 K HN 0.642 nan 8.250 nan 0.000 0.442 193 H N 0.536 119.548 119.070 -0.097 0.000 2.299 193 H HA -0.038 4.528 4.556 0.016 0.000 0.302 193 H C 1.989 177.251 175.328 -0.110 0.000 1.078 193 H CA 2.006 58.002 56.048 -0.086 0.000 1.323 193 H CB -0.226 29.475 29.762 -0.103 0.000 1.381 193 H HN 0.095 nan 8.280 nan 0.000 0.498 194 L N -0.073 121.024 121.223 -0.211 0.000 2.042 194 L HA -0.153 4.194 4.340 0.013 0.000 0.210 194 L C 1.211 177.985 176.870 -0.160 0.000 1.076 194 L CA 1.586 56.271 54.840 -0.259 0.000 0.749 194 L CB -0.215 41.585 42.059 -0.432 0.000 0.893 194 L HN 0.375 nan 8.230 nan 0.000 0.432 195 D N -0.560 119.782 120.400 -0.097 0.000 2.368 195 D HA 0.026 4.673 4.640 0.013 0.000 0.218 195 D C 0.159 176.432 176.300 -0.045 0.000 1.112 195 D CA 0.047 54.033 54.000 -0.024 0.000 0.834 195 D CB 0.379 41.204 40.800 0.042 0.000 0.953 195 D HN 0.242 nan 8.370 nan 0.000 0.505 196 Q N 0.308 120.057 119.800 -0.084 0.000 2.439 196 Q HA -0.190 4.157 4.340 0.013 0.000 0.325 196 Q C -0.260 175.710 176.000 -0.050 0.000 1.372 196 Q CA 0.431 56.189 55.803 -0.075 0.000 0.909 196 Q CB -1.355 27.339 28.738 -0.073 0.000 1.167 196 Q HN 0.418 nan 8.270 nan 0.000 0.418 197 M N 0.638 120.211 119.600 -0.045 0.000 2.217 197 M HA 0.177 4.665 4.480 0.013 0.000 0.354 197 M C 1.001 177.254 176.300 -0.077 0.000 1.225 197 M CA 0.013 55.285 55.300 -0.048 0.000 1.137 197 M CB 0.830 33.408 32.600 -0.036 0.000 1.576 197 M HN 0.312 nan 8.290 nan 0.000 0.461 198 S N 0.968 116.616 115.700 -0.086 0.000 2.576 198 S HA 0.023 4.500 4.470 0.013 0.000 0.272 198 S C 0.452 174.917 174.600 -0.225 0.000 1.352 198 S CA -0.546 57.577 58.200 -0.128 0.000 1.021 198 S CB 0.619 63.761 63.200 -0.098 0.000 0.887 198 S HN 0.678 nan 8.310 nan 0.000 0.542 199 D N 1.148 121.330 120.400 -0.364 0.000 2.172 199 D HA -0.140 4.508 4.640 0.013 0.000 0.196 199 D C 1.321 177.359 176.300 -0.437 0.000 0.999 199 D CA 1.857 55.410 54.000 -0.744 0.000 0.856 199 D CB -0.332 40.023 40.800 -0.741 0.000 0.934 199 D HN 0.740 nan 8.370 nan 0.000 0.453 200 D N 0.238 120.506 120.400 -0.220 0.000 2.249 200 D HA -0.049 4.599 4.640 0.013 0.000 0.205 200 D C 1.684 177.941 176.300 -0.072 0.000 0.962 200 D CA 0.280 54.217 54.000 -0.106 0.000 0.860 200 D CB -0.012 40.747 40.800 -0.068 0.000 0.955 200 D HN 0.354 nan 8.370 nan 0.000 0.505 201 E N 0.541 120.692 120.200 -0.083 0.000 2.072 201 E HA -0.120 4.238 4.350 0.013 0.000 0.191 201 E C 1.936 178.518 176.600 -0.031 0.000 0.985 201 E CA 0.358 56.729 56.400 -0.047 0.000 0.801 201 E CB 0.088 29.761 29.700 -0.046 0.000 0.750 201 E HN 0.083 nan 8.360 nan 0.000 0.452 202 I N 0.422 120.961 120.570 -0.051 0.000 2.830 202 I HA -0.134 4.044 4.170 0.013 0.000 0.263 202 I C 1.987 178.123 176.117 0.032 0.000 1.230 202 I CA 0.544 61.839 61.300 -0.008 0.000 1.480 202 I CB 0.135 38.131 38.000 -0.007 0.000 1.095 202 I HN -0.078 nan 8.210 nan 0.000 0.455 203 V N 0.356 120.288 119.914 0.031 0.000 2.515 203 V HA -0.074 4.054 4.120 0.013 0.000 0.250 203 V C 1.944 178.064 176.094 0.043 0.000 1.058 203 V CA 1.858 64.192 62.300 0.058 0.000 1.064 203 V CB -0.588 31.267 31.823 0.054 0.000 0.675 203 V HN 0.522 nan 8.190 nan 0.000 0.461 204 G N -0.531 108.286 108.800 0.028 0.000 3.393 204 G HA2 0.230 4.198 3.960 0.013 0.000 0.255 204 G HA3 0.230 4.198 3.960 0.013 0.000 0.255 204 G C 0.046 174.963 174.900 0.028 0.000 1.097 204 G CA -0.207 44.909 45.100 0.026 0.000 0.780 204 G HN 0.380 nan 8.290 nan 0.000 0.540 205 L N 1.752 122.995 121.223 0.034 0.000 2.313 205 L HA 0.410 4.757 4.340 0.013 0.000 0.282 205 L C -0.779 176.119 176.870 0.046 0.000 1.092 205 L CA -0.803 54.061 54.840 0.041 0.000 0.831 205 L CB 0.519 42.604 42.059 0.044 0.000 1.159 205 L HN -0.059 nan 8.230 nan 0.000 0.442 206 N N 6.706 125.432 118.700 0.044 0.000 2.426 206 N HA 0.416 5.164 4.740 0.013 0.000 0.275 206 N C -0.919 174.626 175.510 0.058 0.000 1.019 206 N CA -0.170 52.901 53.050 0.036 0.000 0.941 206 N CB 1.774 40.268 38.487 0.011 0.000 1.123 206 N HN 0.526 nan 8.380 nan 0.000 0.486 207 I N 3.396 124.002 120.570 0.060 0.000 2.382 207 I HA 0.291 4.469 4.170 0.013 0.000 0.286 207 I C -2.058 174.080 176.117 0.036 0.000 1.002 207 I CA -1.969 59.394 61.300 0.105 0.000 1.135 207 I CB 1.968 40.038 38.000 0.117 0.000 1.288 207 I HN 0.186 nan 8.210 nan 0.000 0.448 208 P HA 0.136 nan 4.420 nan 0.000 0.275 208 P C -0.284 177.000 177.300 -0.027 0.000 1.228 208 P CA -0.243 62.812 63.100 -0.075 0.000 0.786 208 P CB 0.648 32.223 31.700 -0.209 0.000 0.927 209 T N -2.497 112.031 114.554 -0.042 0.000 2.907 209 T HA 0.434 4.791 4.350 0.013 0.000 0.298 209 T C 1.172 175.861 174.700 -0.018 0.000 1.017 209 T CA 0.215 62.289 62.100 -0.043 0.000 1.118 209 T CB 0.171 69.007 68.868 -0.053 0.000 0.948 209 T HN 0.825 nan 8.240 nan 0.000 0.531 210 G N 2.201 110.999 108.800 -0.003 0.000 2.168 210 G HA2 -0.206 3.761 3.960 0.013 0.000 0.257 210 G HA3 -0.206 3.761 3.960 0.013 0.000 0.257 210 G C 0.025 174.935 174.900 0.017 0.000 0.997 210 G CA 0.261 45.367 45.100 0.009 0.000 0.708 210 G HN 0.961 nan 8.290 nan 0.000 0.520 211 I N 0.718 121.314 120.570 0.045 0.000 2.411 211 I HA 0.302 4.480 4.170 0.013 0.000 0.284 211 I C -2.354 173.846 176.117 0.138 0.000 1.012 211 I CA -2.528 58.820 61.300 0.079 0.000 1.119 211 I CB 2.161 40.205 38.000 0.074 0.000 1.261 211 I HN -0.191 nan 8.210 nan 0.000 0.448 212 P HA 0.126 nan 4.420 nan 0.000 0.268 212 P C -0.742 176.536 177.300 -0.037 0.000 1.204 212 P CA -0.097 63.005 63.100 0.002 0.000 0.768 212 P CB 0.787 32.458 31.700 -0.049 0.000 0.842 213 L N 4.000 125.145 121.223 -0.130 0.000 2.280 213 L HA 0.415 4.763 4.340 0.013 0.000 0.287 213 L C 0.412 177.145 176.870 -0.228 0.000 1.023 213 L CA -0.739 53.868 54.840 -0.388 0.000 0.819 213 L CB 0.799 42.565 42.059 -0.488 0.000 1.212 213 L HN 0.341 nan 8.230 nan 0.000 0.420 214 R N 4.091 124.430 120.500 -0.268 0.000 2.294 214 R HA 0.334 4.682 4.340 0.013 0.000 0.319 214 R C -1.856 174.313 176.300 -0.218 0.000 0.984 214 R CA -0.403 55.613 56.100 -0.140 0.000 0.861 214 R CB 1.042 31.287 30.300 -0.093 0.000 1.104 214 R HN 0.442 nan 8.270 nan 0.000 0.451 215 Y N 2.716 122.981 120.300 -0.059 0.000 2.334 215 Y HA 0.231 4.790 4.550 0.015 0.000 0.336 215 Y C -0.218 175.681 175.900 -0.002 0.000 0.960 215 Y CA -0.524 57.555 58.100 -0.034 0.000 1.164 215 Y CB 1.672 40.118 38.460 -0.023 0.000 1.155 215 Y HN 0.507 nan 8.280 nan 0.000 0.478 216 D N 5.001 125.468 120.400 0.111 0.000 2.210 216 D HA 0.447 5.095 4.640 0.013 0.000 0.249 216 D C -0.521 175.849 176.300 0.117 0.000 1.078 216 D CA -0.007 54.048 54.000 0.092 0.000 0.875 216 D CB 1.713 42.539 40.800 0.045 0.000 1.175 216 D HN 0.436 nan 8.370 nan 0.000 0.440 217 L N 1.508 122.791 121.223 0.100 0.000 2.354 217 L HA 0.324 4.671 4.340 0.013 0.000 0.264 217 L C 0.205 177.112 176.870 0.062 0.000 1.008 217 L CA -1.157 53.739 54.840 0.093 0.000 0.819 217 L CB 1.899 44.020 42.059 0.104 0.000 1.339 217 L HN 0.332 nan 8.230 nan 0.000 0.420 218 D N -0.785 119.647 120.400 0.052 0.000 2.506 218 D HA 0.136 4.784 4.640 0.013 0.000 0.272 218 D C 0.965 177.284 176.300 0.031 0.000 1.214 218 D CA -0.308 53.714 54.000 0.036 0.000 1.067 218 D CB 0.758 41.575 40.800 0.029 0.000 1.117 218 D HN 0.500 nan 8.370 nan 0.000 0.578 219 S N -1.154 114.558 115.700 0.021 0.000 2.442 219 S HA -0.108 4.370 4.470 0.013 0.000 0.236 219 S C 1.785 176.394 174.600 0.014 0.000 1.007 219 S CA 0.645 58.853 58.200 0.014 0.000 0.965 219 S CB -0.748 62.456 63.200 0.008 0.000 0.773 219 S HN 0.673 nan 8.310 nan 0.000 0.504 220 A N 0.880 123.711 122.820 0.019 0.000 2.259 220 A HA 0.479 4.807 4.320 0.013 0.000 0.208 220 A C 1.076 178.683 177.584 0.037 0.000 1.201 220 A CA 0.323 52.372 52.037 0.021 0.000 0.824 220 A CB -0.601 18.408 19.000 0.015 0.000 0.838 220 A HN 0.353 nan 8.150 nan 0.000 0.485 221 M N -1.773 117.856 119.600 0.048 0.000 2.899 221 M HA -0.165 4.323 4.480 0.013 0.000 0.195 221 M C -0.115 176.232 176.300 0.080 0.000 0.603 221 M CA 0.921 56.274 55.300 0.087 0.000 0.712 221 M CB -2.218 30.460 32.600 0.131 0.000 2.569 221 M HN 0.566 nan 8.290 nan 0.000 0.406 222 R N 0.505 121.034 120.500 0.048 0.000 2.308 222 R HA 0.422 4.770 4.340 0.013 0.000 0.305 222 R C -2.046 174.291 176.300 0.062 0.000 1.053 222 R CA -1.542 54.578 56.100 0.033 0.000 0.957 222 R CB 0.598 30.908 30.300 0.017 0.000 1.022 222 R HN -0.032 nan 8.270 nan 0.000 0.461 223 P HA -0.052 nan 4.420 nan 0.000 0.266 223 P C 0.342 177.696 177.300 0.091 0.000 1.195 223 P CA 0.241 63.434 63.100 0.155 0.000 0.768 223 P CB 0.602 32.454 31.700 0.253 0.000 0.838 224 L N 1.736 123.005 121.223 0.076 0.000 2.240 224 L HA 0.016 4.364 4.340 0.013 0.000 0.211 224 L C 0.511 177.395 176.870 0.024 0.000 1.106 224 L CA 0.938 55.802 54.840 0.040 0.000 0.793 224 L CB -0.041 42.037 42.059 0.032 0.000 0.927 224 L HN 0.157 nan 8.230 nan 0.000 0.446 225 V N 0.396 120.320 119.914 0.017 0.000 2.409 225 V HA 0.266 4.393 4.120 0.013 0.000 0.290 225 V C 0.158 176.246 176.094 -0.010 0.000 1.017 225 V CA -0.842 61.449 62.300 -0.016 0.000 0.841 225 V CB 1.546 33.331 31.823 -0.063 0.000 1.003 225 V HN 0.187 nan 8.190 nan 0.000 0.426 226 R N 3.105 123.617 120.500 0.020 0.000 2.583 226 R HA 0.356 4.703 4.340 0.013 0.000 0.274 226 R C 1.393 177.695 176.300 0.003 0.000 0.998 226 R CA 1.603 57.733 56.100 0.050 0.000 1.081 226 R CB 0.200 30.521 30.300 0.036 0.000 0.940 226 R HN 1.173 nan 8.270 nan 0.000 0.413 227 G N 1.938 110.770 108.800 0.053 0.000 2.284 227 G HA2 -0.246 3.721 3.960 0.013 0.000 0.247 227 G HA3 -0.246 3.721 3.960 0.013 0.000 0.247 227 G C 0.692 175.358 174.900 -0.388 0.000 1.012 227 G CA 0.044 45.126 45.100 -0.030 0.000 0.618 227 G HN 1.578 nan 8.290 nan 0.000 0.521 228 G N -1.840 106.575 108.800 -0.643 0.000 2.693 228 G HA2 0.287 4.255 3.960 0.013 0.000 0.226 228 G HA3 0.287 4.255 3.960 0.013 0.000 0.226 228 G C -0.270 174.307 174.900 -0.537 0.000 1.354 228 G CA 0.326 44.782 45.100 -1.074 0.000 0.873 228 G HN 1.668 nan 8.290 nan 0.000 0.562 229 T N 0.854 115.120 114.554 -0.481 0.000 2.890 229 T HA 0.563 4.921 4.350 0.013 0.000 0.295 229 T C -0.457 174.092 174.700 -0.252 0.000 0.993 229 T CA -0.262 61.686 62.100 -0.253 0.000 0.979 229 T CB 1.045 69.831 68.868 -0.137 0.000 0.967 229 T HN 0.530 nan 8.240 nan 0.000 0.441 230 Y N 1.710 121.944 120.300 -0.109 0.000 2.330 230 Y HA 0.221 4.778 4.550 0.012 0.000 0.341 230 Y C 1.544 177.380 175.900 -0.107 0.000 1.278 230 Y CA -0.491 57.551 58.100 -0.096 0.000 1.453 230 Y CB 0.556 38.973 38.460 -0.071 0.000 1.342 230 Y HN 0.540 nan 8.280 nan 0.000 0.590 231 L N 0.795 122.021 121.223 0.005 0.000 2.567 231 L HA 0.098 4.446 4.340 0.013 0.000 0.225 231 L C 0.044 176.854 176.870 -0.100 0.000 1.119 231 L CA 0.589 55.291 54.840 -0.230 0.000 0.871 231 L CB 0.144 41.909 42.059 -0.490 0.000 1.036 231 L HN 0.593 nan 8.230 nan 0.000 0.459 232 D N -0.413 119.996 120.400 0.017 0.000 2.468 232 D HA 0.182 4.830 4.640 0.013 0.000 0.272 232 D C -2.004 174.310 176.300 0.023 0.000 1.221 232 D CA -1.803 52.215 54.000 0.029 0.000 0.860 232 D CB 1.279 42.083 40.800 0.006 0.000 1.190 232 D HN -0.178 nan 8.370 nan 0.000 0.509 233 P HA -0.171 nan 4.420 nan 0.000 0.213 233 P C 1.390 178.681 177.300 -0.015 0.000 1.170 233 P CA 1.340 64.464 63.100 0.039 0.000 0.902 233 P CB 0.242 31.973 31.700 0.052 0.000 0.789 234 E N 0.424 120.620 120.200 -0.006 0.000 2.149 234 E HA -0.232 4.126 4.350 0.013 0.000 0.215 234 E C 0.977 177.549 176.600 -0.047 0.000 1.055 234 E CA 1.693 58.081 56.400 -0.019 0.000 0.870 234 E CB -1.572 28.124 29.700 -0.007 0.000 0.764 234 E HN 0.211 nan 8.360 nan 0.000 0.463 235 A N 0.814 123.598 122.820 -0.060 0.000 2.415 235 A HA 0.514 4.842 4.320 0.013 0.000 0.309 235 A C 0.861 178.325 177.584 -0.200 0.000 1.356 235 A CA 0.445 52.420 52.037 -0.102 0.000 0.998 235 A CB 0.501 19.451 19.000 -0.084 0.000 1.145 235 A HN 0.305 nan 8.150 nan 0.000 0.545 236 A N 2.032 124.714 122.820 -0.229 0.000 1.999 236 A HA 0.545 4.872 4.320 0.013 0.000 0.200 236 A C 1.858 179.228 177.584 -0.357 0.000 1.363 236 A CA 1.213 53.008 52.037 -0.404 0.000 0.844 236 A CB -0.283 18.568 19.000 -0.248 0.000 0.954 236 A HN 1.257 nan 8.150 nan 0.000 0.481 237 A N -1.136 121.568 122.820 -0.193 0.000 1.993 237 A HA 0.751 5.078 4.320 0.013 0.000 0.207 237 A C 0.959 178.480 177.584 -0.105 0.000 1.224 237 A CA 1.431 53.390 52.037 -0.131 0.000 0.749 237 A CB -0.082 18.871 19.000 -0.078 0.000 0.884 237 A HN 1.685 nan 8.150 nan 0.000 0.467 238 A N 0.000 122.764 122.820 -0.094 0.000 2.254 238 A HA 0.000 4.328 4.320 0.013 0.000 0.244 238 A CA 0.000 51.996 52.037 -0.069 0.000 0.836 238 A CB 0.000 18.973 19.000 -0.046 0.000 0.831 238 A HN 0.000 nan 8.150 nan 0.000 0.486