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 1mp5_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKTRKGIILA GGSGTRLYPV TMAVSQQLLP IYDKPMIYYP LSTLMLAGIR DATA SEQUENCE DILIISTPQD TPRFQQLLGD GSQWGLNLQY KVQPSPDGLA QAFIIGEEFI DATA SEQUENCE GHDDCALVLG DNIFYGHDLP KLMEAAVNKE SGATVFAYHV NDPERYGVVE DATA SEQUENCE FDQAGTAVSL EEKPLQPKSN YAVTGLFFYD NSVVEMAKNL KPSARGELEI DATA SEQUENCE TDINRIYMEQ GRLSVAMMGR GYAWLDTGTH QSLIEASNFI ATIEERQGLK DATA SEQUENCE VSCPEEIAFR KNFINAQQVI ELAGPLSKND YGKYLLKMV 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 0.000 176.328 176.300 0.047 0.000 1.140 1 M CA 0.000 55.322 55.300 0.036 0.000 0.988 1 M CB 0.000 32.623 32.600 0.038 0.000 1.302 2 K N 2.460 122.887 120.400 0.044 0.000 2.489 2 K HA 0.153 4.473 4.320 -0.000 0.000 0.278 2 K C -0.234 176.410 176.600 0.074 0.000 1.000 2 K CA 0.621 56.943 56.287 0.059 0.000 1.012 2 K CB 0.549 33.079 32.500 0.050 0.000 0.903 2 K HN 0.568 nan 8.250 nan 0.000 0.485 3 T N 4.296 118.920 114.554 0.115 0.000 2.738 3 T HA 0.117 4.467 4.350 -0.000 0.000 0.293 3 T C 0.759 175.519 174.700 0.100 0.000 0.913 3 T CA -0.081 62.096 62.100 0.128 0.000 1.103 3 T CB 0.258 69.266 68.868 0.234 0.000 0.880 3 T HN 0.438 nan 8.240 nan 0.000 0.526 4 R N 1.830 122.358 120.500 0.047 0.000 2.546 4 R HA 0.219 4.559 4.340 -0.000 0.000 0.320 4 R C 0.094 176.400 176.300 0.010 0.000 1.021 4 R CA -0.105 56.012 56.100 0.028 0.000 1.088 4 R CB 0.521 30.825 30.300 0.006 0.000 1.278 4 R HN 0.392 nan 8.270 nan 0.000 0.557 5 K N 0.188 120.593 120.400 0.008 0.000 2.507 5 K HA 0.457 4.777 4.320 -0.000 0.000 0.251 5 K C -0.808 175.854 176.600 0.103 0.000 0.943 5 K CA -0.540 55.759 56.287 0.021 0.000 0.794 5 K CB 2.447 34.790 32.500 -0.262 0.000 1.188 5 K HN 0.101 nan 8.250 nan 0.000 0.428 6 G N 2.777 111.701 108.800 0.206 0.000 2.571 6 G HA2 0.678 4.638 3.960 -0.000 0.000 0.304 6 G HA3 0.678 4.638 3.960 -0.000 0.000 0.304 6 G C -1.019 173.946 174.900 0.109 0.000 1.314 6 G CA -0.582 44.575 45.100 0.095 0.000 0.975 6 G HN 0.441 nan 8.290 nan 0.000 0.485 7 I N 1.422 122.003 120.570 0.017 0.000 2.465 7 I HA 0.383 4.553 4.170 -0.000 0.000 0.291 7 I C -0.516 175.521 176.117 -0.134 0.000 1.014 7 I CA -0.750 60.485 61.300 -0.108 0.000 1.093 7 I CB 2.325 40.255 38.000 -0.117 0.000 1.267 7 I HN 0.205 nan 8.210 nan 0.000 0.431 8 I N 6.871 127.335 120.570 -0.176 0.000 2.337 8 I HA 0.138 4.308 4.170 -0.000 0.000 0.285 8 I C -0.194 175.829 176.117 -0.156 0.000 1.041 8 I CA -0.660 60.559 61.300 -0.136 0.000 1.199 8 I CB 1.373 39.293 38.000 -0.133 0.000 1.370 8 I HN 0.366 nan 8.210 nan 0.000 0.470 9 L N 7.309 128.470 121.223 -0.102 0.000 2.382 9 L HA 0.247 4.587 4.340 -0.000 0.000 0.259 9 L C 0.954 177.785 176.870 -0.066 0.000 1.291 9 L CA 0.278 55.063 54.840 -0.092 0.000 1.176 9 L CB -0.037 41.994 42.059 -0.048 0.000 1.373 9 L HN 0.631 nan 8.230 nan 0.000 0.426 10 A N 3.141 125.872 122.820 -0.149 0.000 3.260 10 A HA 0.673 4.993 4.320 -0.000 0.000 0.268 10 A C 0.831 178.373 177.584 -0.071 0.000 1.491 10 A CA 0.173 52.132 52.037 -0.130 0.000 1.181 10 A CB -0.740 18.058 19.000 -0.336 0.000 1.137 10 A HN 0.684 nan 8.150 nan 0.000 0.642 11 G N -0.438 108.360 108.800 -0.003 0.000 3.099 11 G HA2 0.675 4.635 3.960 -0.000 0.000 0.151 11 G HA3 0.675 4.635 3.960 -0.000 0.000 0.151 11 G C 0.588 175.531 174.900 0.072 0.000 1.265 11 G CA -0.200 44.928 45.100 0.045 0.000 0.981 11 G HN 1.760 nan 8.290 nan 0.000 0.601 12 G N -1.513 107.322 108.800 0.058 0.000 2.801 12 G HA2 0.132 4.092 3.960 -0.000 0.000 0.686 12 G HA3 0.132 4.092 3.960 -0.000 0.000 0.686 12 G C 0.996 175.929 174.900 0.055 0.000 1.507 12 G CA 0.765 45.895 45.100 0.051 0.000 0.980 12 G HN 1.754 nan 8.290 nan 0.000 0.589 13 S N 0.509 116.229 115.700 0.034 0.000 2.461 13 S HA 0.316 4.786 4.470 -0.000 0.000 0.228 13 S C 2.344 176.917 174.600 -0.046 0.000 1.005 13 S CA 1.224 59.441 58.200 0.028 0.000 0.942 13 S CB -0.104 63.117 63.200 0.035 0.000 0.776 13 S HN 2.796 nan 8.310 nan 0.000 0.514 14 G N 2.190 110.950 108.800 -0.068 0.000 2.395 14 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.300 14 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.300 14 G C 0.705 175.408 174.900 -0.328 0.000 0.998 14 G CA 0.856 45.881 45.100 -0.124 0.000 1.046 14 G HN 0.923 nan 8.290 nan 0.000 0.513 15 T N -2.516 111.769 114.554 -0.447 0.000 2.915 15 T HA -0.061 4.289 4.350 -0.000 0.000 0.269 15 T C 2.140 176.446 174.700 -0.657 0.000 1.071 15 T CA 1.258 62.786 62.100 -0.953 0.000 1.132 15 T CB -0.095 68.462 68.868 -0.519 0.000 0.878 15 T HN 0.493 nan 8.240 nan 0.000 0.479 16 R N 0.520 120.815 120.500 -0.340 0.000 2.316 16 R HA 0.137 4.477 4.340 -0.000 0.000 0.232 16 R C 1.308 177.432 176.300 -0.294 0.000 1.137 16 R CA 0.811 56.766 56.100 -0.242 0.000 1.012 16 R CB -0.519 29.679 30.300 -0.170 0.000 0.859 16 R HN 0.417 nan 8.270 nan 0.000 0.474 17 L N -0.288 120.754 121.223 -0.303 0.000 2.910 17 L HA 0.211 4.551 4.340 -0.000 0.000 0.252 17 L C -0.458 176.460 176.870 0.080 0.000 1.195 17 L CA -0.607 54.108 54.840 -0.209 0.000 1.003 17 L CB 0.214 42.230 42.059 -0.072 0.000 1.328 17 L HN 0.009 nan 8.230 nan 0.000 0.540 18 Y N 1.679 122.009 120.300 0.049 0.000 2.550 18 Y HA 0.047 4.597 4.550 -0.000 0.000 0.343 18 Y C -1.088 174.926 175.900 0.190 0.000 1.245 18 Y CA -2.119 56.039 58.100 0.098 0.000 1.462 18 Y CB -0.053 38.436 38.460 0.049 0.000 1.340 18 Y HN 0.016 nan 8.280 nan 0.000 0.604 19 P HA 0.005 nan 4.420 nan 0.000 0.262 19 P C 0.910 178.343 177.300 0.221 0.000 1.304 19 P CA 0.477 63.723 63.100 0.243 0.000 0.859 19 P CB 0.031 31.775 31.700 0.073 0.000 1.310 20 V N -1.076 118.978 119.914 0.232 0.000 3.383 20 V HA -0.028 4.092 4.120 -0.000 0.000 0.272 20 V C 1.314 177.503 176.094 0.158 0.000 1.181 20 V CA 2.037 64.424 62.300 0.145 0.000 1.171 20 V CB -2.038 29.851 31.823 0.110 0.000 0.800 20 V HN 0.253 nan 8.190 nan 0.000 0.515 21 T N -5.062 109.648 114.554 0.259 0.000 3.200 21 T HA 0.341 4.691 4.350 -0.000 0.000 0.284 21 T C 1.256 176.171 174.700 0.357 0.000 1.009 21 T CA -0.165 62.077 62.100 0.236 0.000 0.907 21 T CB 0.403 69.349 68.868 0.128 0.000 1.120 21 T HN 0.178 nan 8.240 nan 0.000 0.534 22 M N 1.692 121.452 119.600 0.267 0.000 2.132 22 M HA 0.277 4.757 4.480 -0.000 0.000 0.263 22 M C 2.018 178.350 176.300 0.053 0.000 1.065 22 M CA 1.494 56.834 55.300 0.066 0.000 1.122 22 M CB -0.762 31.778 32.600 -0.100 0.000 1.365 22 M HN 0.572 nan 8.290 nan 0.000 0.411 23 A N -0.804 122.044 122.820 0.046 0.000 2.603 23 A HA 0.460 4.780 4.320 -0.000 0.000 0.277 23 A C -0.017 177.577 177.584 0.016 0.000 1.158 23 A CA -0.258 51.791 52.037 0.020 0.000 0.962 23 A CB 0.514 19.513 19.000 -0.003 0.000 1.189 23 A HN 0.146 nan 8.150 nan 0.000 0.552 24 V N 0.250 120.188 119.914 0.039 0.000 2.686 24 V HA 0.426 4.546 4.120 -0.000 0.000 0.306 24 V C 0.232 176.343 176.094 0.028 0.000 1.065 24 V CA -0.737 61.569 62.300 0.010 0.000 0.894 24 V CB 1.715 33.541 31.823 0.006 0.000 1.004 24 V HN 0.294 nan 8.190 nan 0.000 0.424 25 S N 2.641 118.330 115.700 -0.018 0.000 2.516 25 S HA 0.055 4.525 4.470 -0.000 0.000 0.282 25 S C 1.153 175.780 174.600 0.044 0.000 1.286 25 S CA 0.215 58.424 58.200 0.015 0.000 1.066 25 S CB 0.891 64.044 63.200 -0.078 0.000 0.884 25 S HN 0.876 nan 8.310 nan 0.000 0.491 26 Q N 3.141 122.992 119.800 0.085 0.000 2.133 26 Q HA -0.259 4.081 4.340 -0.000 0.000 0.208 26 Q C 1.383 177.455 176.000 0.120 0.000 0.991 26 Q CA 2.136 57.988 55.803 0.082 0.000 0.867 26 Q CB -0.146 28.631 28.738 0.066 0.000 0.911 26 Q HN 0.840 nan 8.270 nan 0.000 0.417 27 Q N -0.262 119.663 119.800 0.209 0.000 2.541 27 Q HA 0.022 4.362 4.340 -0.000 0.000 0.215 27 Q C 1.358 177.500 176.000 0.237 0.000 0.977 27 Q CA 0.683 56.673 55.803 0.312 0.000 0.934 27 Q CB 0.201 29.282 28.738 0.571 0.000 0.988 27 Q HN 0.435 nan 8.270 nan 0.000 0.521 28 L N -0.949 120.303 121.223 0.048 0.000 2.556 28 L HA 0.191 4.531 4.340 -0.000 0.000 0.226 28 L C 0.293 177.157 176.870 -0.011 0.000 1.089 28 L CA -0.215 54.594 54.840 -0.051 0.000 0.864 28 L CB 0.095 42.031 42.059 -0.205 0.000 1.067 28 L HN 0.160 nan 8.230 nan 0.000 0.477 29 L N 1.987 123.223 121.223 0.022 0.000 2.499 29 L HA 0.061 4.401 4.340 -0.000 0.000 0.281 29 L C -1.967 174.923 176.870 0.033 0.000 1.234 29 L CA -1.111 53.742 54.840 0.022 0.000 0.839 29 L CB -0.265 41.819 42.059 0.041 0.000 1.104 29 L HN -0.120 nan 8.230 nan 0.000 0.500 30 P HA 0.280 nan 4.420 nan 0.000 0.285 30 P C -0.997 176.348 177.300 0.076 0.000 1.269 30 P CA -0.427 62.690 63.100 0.028 0.000 0.844 30 P CB 1.890 33.571 31.700 -0.031 0.000 1.094 31 I N 3.709 124.370 120.570 0.153 0.000 2.555 31 I HA 0.113 4.283 4.170 -0.000 0.000 0.275 31 I C 0.729 177.007 176.117 0.268 0.000 1.082 31 I CA -0.278 61.103 61.300 0.135 0.000 1.167 31 I CB -0.438 37.527 38.000 -0.059 0.000 1.312 31 I HN 0.591 nan 8.210 nan 0.000 0.493 32 Y N 5.464 125.792 120.300 0.046 0.000 2.783 32 Y HA -0.422 4.128 4.550 -0.000 0.000 0.474 32 Y C 0.564 176.486 175.900 0.037 0.000 1.132 32 Y CA 2.248 60.372 58.100 0.040 0.000 2.790 32 Y CB -0.881 37.607 38.460 0.048 0.000 1.128 32 Y HN 0.638 nan 8.280 nan 0.000 0.608 33 D N 1.987 122.147 120.400 -0.401 0.000 2.593 33 D HA 0.273 4.913 4.640 -0.000 0.000 0.241 33 D C -0.187 175.973 176.300 -0.233 0.000 1.257 33 D CA 0.471 54.174 54.000 -0.496 0.000 0.828 33 D CB 0.077 40.460 40.800 -0.695 0.000 1.049 33 D HN 0.772 nan 8.370 nan 0.000 0.490 34 K N -1.305 118.997 120.400 -0.163 0.000 2.660 34 K HA 0.372 4.692 4.320 -0.000 0.000 0.285 34 K C -3.555 172.917 176.600 -0.213 0.000 0.997 34 K CA -1.279 54.800 56.287 -0.348 0.000 0.861 34 K CB 1.609 33.934 32.500 -0.291 0.000 1.469 34 K HN -0.293 nan 8.250 nan 0.000 0.395 35 P HA -0.002 nan 4.420 nan 0.000 0.275 35 P C 0.737 178.146 177.300 0.183 0.000 1.228 35 P CA -0.411 62.620 63.100 -0.115 0.000 0.786 35 P CB 0.785 32.386 31.700 -0.165 0.000 0.927 36 M N 2.457 122.216 119.600 0.265 0.000 2.088 36 M HA -0.241 4.239 4.480 -0.000 0.000 0.256 36 M C 1.792 178.381 176.300 0.481 0.000 1.071 36 M CA 2.141 57.678 55.300 0.395 0.000 1.097 36 M CB -0.651 32.087 32.600 0.229 0.000 1.315 36 M HN 0.231 nan 8.290 nan 0.000 0.406 37 I N 0.099 120.916 120.570 0.412 0.000 2.300 37 I HA -0.325 3.845 4.170 -0.000 0.000 0.252 37 I C 1.732 178.102 176.117 0.421 0.000 1.119 37 I CA 1.653 63.211 61.300 0.430 0.000 1.384 37 I CB -0.552 37.778 38.000 0.550 0.000 1.062 37 I HN 0.348 nan 8.210 nan 0.000 0.426 38 Y N -0.437 119.964 120.300 0.168 0.000 2.256 38 Y HA -0.287 4.262 4.550 -0.000 0.000 0.288 38 Y C 2.195 178.026 175.900 -0.115 0.000 1.155 38 Y CA 1.785 59.880 58.100 -0.007 0.000 1.203 38 Y CB -0.912 37.455 38.460 -0.154 0.000 0.980 38 Y HN 0.278 nan 8.280 nan 0.000 0.530 39 Y N -0.068 120.400 120.300 0.280 0.000 2.130 39 Y HA -0.129 4.421 4.550 -0.000 0.000 0.287 39 Y C 0.009 176.011 175.900 0.170 0.000 1.124 39 Y CA 1.348 59.577 58.100 0.214 0.000 1.118 39 Y CB -2.032 36.559 38.460 0.219 0.000 0.994 39 Y HN 0.034 nan 8.280 nan 0.000 0.497 40 P HA -0.169 nan 4.420 nan 0.000 0.222 40 P C 1.799 179.145 177.300 0.076 0.000 1.147 40 P CA 1.248 64.454 63.100 0.175 0.000 0.790 40 P CB 0.058 31.862 31.700 0.173 0.000 0.780 41 L N 0.481 121.760 121.223 0.093 0.000 2.027 41 L HA -0.068 4.272 4.340 -0.000 0.000 0.206 41 L C 1.979 178.859 176.870 0.017 0.000 1.074 41 L CA 2.097 56.965 54.840 0.046 0.000 0.745 41 L CB -1.465 40.632 42.059 0.064 0.000 0.898 41 L HN -0.051 nan 8.230 nan 0.000 0.433 42 S N -0.365 115.333 115.700 -0.004 0.000 2.423 42 S HA -0.131 4.339 4.470 -0.000 0.000 0.231 42 S C 1.783 176.392 174.600 0.014 0.000 1.014 42 S CA 1.468 59.657 58.200 -0.020 0.000 0.965 42 S CB -0.312 62.859 63.200 -0.047 0.000 0.785 42 S HN 0.541 nan 8.310 nan 0.000 0.495 43 T N 3.118 117.682 114.554 0.016 0.000 2.674 43 T HA 0.021 4.371 4.350 -0.000 0.000 0.265 43 T C 1.731 176.405 174.700 -0.043 0.000 1.039 43 T CA 1.029 63.104 62.100 -0.041 0.000 1.150 43 T CB -0.443 68.332 68.868 -0.154 0.000 0.864 43 T HN 0.278 nan 8.240 nan 0.000 0.427 44 L N 0.102 121.301 121.223 -0.040 0.000 2.083 44 L HA -0.082 4.258 4.340 -0.000 0.000 0.209 44 L C 2.690 179.599 176.870 0.065 0.000 1.083 44 L CA 1.223 56.055 54.840 -0.013 0.000 0.752 44 L CB -0.578 41.458 42.059 -0.038 0.000 0.899 44 L HN 0.326 nan 8.230 nan 0.000 0.433 45 M N -0.282 119.372 119.600 0.089 0.000 2.065 45 M HA -0.249 4.231 4.480 -0.000 0.000 0.259 45 M C 2.310 178.719 176.300 0.182 0.000 1.069 45 M CA 1.894 57.315 55.300 0.201 0.000 1.110 45 M CB -0.516 32.215 32.600 0.219 0.000 1.328 45 M HN 0.176 nan 8.290 nan 0.000 0.405 46 L N -0.095 121.174 121.223 0.077 0.000 2.189 46 L HA -0.201 4.139 4.340 -0.000 0.000 0.214 46 L C 2.418 179.326 176.870 0.064 0.000 1.097 46 L CA 1.088 55.948 54.840 0.034 0.000 0.764 46 L CB -0.893 41.163 42.059 -0.004 0.000 0.900 46 L HN 0.325 nan 8.230 nan 0.000 0.436 47 A N -0.518 122.364 122.820 0.102 0.000 2.259 47 A HA 0.321 4.641 4.320 -0.000 0.000 0.208 47 A C 1.895 179.573 177.584 0.157 0.000 1.201 47 A CA 0.713 52.836 52.037 0.144 0.000 0.824 47 A CB -0.632 18.536 19.000 0.281 0.000 0.838 47 A HN 0.541 nan 8.150 nan 0.000 0.485 48 G N -0.691 108.218 108.800 0.182 0.000 2.184 48 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.264 48 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.264 48 G C 0.236 175.223 174.900 0.144 0.000 0.975 48 G CA 0.344 45.577 45.100 0.221 0.000 0.642 48 G HN 0.538 nan 8.290 nan 0.000 0.536 49 I N 0.614 121.256 120.570 0.121 0.000 2.618 49 I HA 0.230 4.400 4.170 -0.000 0.000 0.284 49 I C 1.674 177.793 176.117 0.004 0.000 1.146 49 I CA 0.134 61.471 61.300 0.062 0.000 1.425 49 I CB 0.689 38.724 38.000 0.059 0.000 1.383 49 I HN 0.097 nan 8.210 nan 0.000 0.562 50 R N 2.430 122.900 120.500 -0.050 0.000 2.513 50 R HA 0.134 4.474 4.340 -0.000 0.000 0.245 50 R C -0.283 175.993 176.300 -0.041 0.000 0.908 50 R CA -0.176 55.850 56.100 -0.123 0.000 1.023 50 R CB 0.486 30.614 30.300 -0.286 0.000 1.338 50 R HN 0.560 nan 8.270 nan 0.000 0.575 51 D N 1.839 122.257 120.400 0.029 0.000 2.428 51 D HA 0.314 4.954 4.640 -0.000 0.000 0.221 51 D C -0.595 175.852 176.300 0.245 0.000 1.123 51 D CA 0.009 54.086 54.000 0.128 0.000 0.869 51 D CB 0.456 41.342 40.800 0.144 0.000 1.032 51 D HN 0.053 nan 8.370 nan 0.000 0.506 52 I N 2.988 123.582 120.570 0.041 0.000 2.569 52 I HA 0.342 4.512 4.170 -0.000 0.000 0.296 52 I C -0.216 175.582 176.117 -0.530 0.000 1.028 52 I CA -0.967 60.255 61.300 -0.131 0.000 1.082 52 I CB 2.741 40.666 38.000 -0.125 0.000 1.264 52 I HN 0.069 nan 8.210 nan 0.000 0.429 53 L N 6.246 126.985 121.223 -0.807 0.000 2.287 53 L HA 0.505 4.845 4.340 -0.000 0.000 0.287 53 L C -0.902 175.621 176.870 -0.579 0.000 1.022 53 L CA -0.757 53.516 54.840 -0.944 0.000 0.814 53 L CB 1.235 42.497 42.059 -1.329 0.000 1.217 53 L HN 0.471 nan 8.230 nan 0.000 0.420 54 I N 6.699 126.911 120.570 -0.598 0.000 2.310 54 I HA 0.292 4.462 4.170 -0.000 0.000 0.287 54 I C 0.409 176.340 176.117 -0.310 0.000 1.073 54 I CA -0.219 60.810 61.300 -0.452 0.000 1.216 54 I CB 0.829 38.534 38.000 -0.492 0.000 1.415 54 I HN 0.491 nan 8.210 nan 0.000 0.480 55 I N 4.489 124.898 120.570 -0.268 0.000 2.532 55 I HA 0.405 4.575 4.170 -0.000 0.000 0.292 55 I C 0.730 176.738 176.117 -0.182 0.000 1.014 55 I CA 0.207 61.399 61.300 -0.181 0.000 1.340 55 I CB 1.641 39.546 38.000 -0.159 0.000 1.422 55 I HN 0.621 nan 8.210 nan 0.000 0.528 56 S N 2.258 117.902 115.700 -0.094 0.000 2.669 56 S HA 0.323 4.793 4.470 -0.000 0.000 0.266 56 S C -0.621 173.998 174.600 0.032 0.000 1.149 56 S CA -0.443 57.731 58.200 -0.044 0.000 0.842 56 S CB 1.032 64.191 63.200 -0.068 0.000 1.160 56 S HN 0.775 nan 8.310 nan 0.000 0.487 57 T N 0.890 115.494 114.554 0.084 0.000 2.828 57 T HA 0.479 4.829 4.350 -0.000 0.000 0.290 57 T C -1.632 173.117 174.700 0.082 0.000 1.019 57 T CA -0.893 61.254 62.100 0.078 0.000 1.031 57 T CB 0.788 69.709 68.868 0.088 0.000 1.001 57 T HN 0.439 nan 8.240 nan 0.000 0.531 58 P HA -0.150 nan 4.420 nan 0.000 0.216 58 P C 1.166 178.501 177.300 0.057 0.000 1.150 58 P CA 1.307 64.438 63.100 0.052 0.000 0.837 58 P CB 0.129 31.852 31.700 0.037 0.000 0.786 59 Q N -0.027 119.811 119.800 0.063 0.000 2.083 59 Q HA -0.092 4.248 4.340 -0.000 0.000 0.198 59 Q C 2.031 178.073 176.000 0.071 0.000 0.969 59 Q CA 1.526 57.363 55.803 0.056 0.000 0.838 59 Q CB -0.704 28.066 28.738 0.053 0.000 0.900 59 Q HN 0.379 nan 8.270 nan 0.000 0.436 60 D N -0.742 119.735 120.400 0.128 0.000 2.240 60 D HA -0.020 4.620 4.640 -0.000 0.000 0.206 60 D C 1.509 178.019 176.300 0.350 0.000 0.963 60 D CA 1.025 55.145 54.000 0.201 0.000 0.863 60 D CB 0.040 41.036 40.800 0.327 0.000 0.973 60 D HN 0.199 nan 8.370 nan 0.000 0.501 61 T N 2.424 117.147 114.554 0.282 0.000 2.592 61 T HA -0.145 4.205 4.350 -0.000 0.000 0.267 61 T C -0.766 174.034 174.700 0.167 0.000 1.060 61 T CA 1.734 63.986 62.100 0.254 0.000 1.167 61 T CB -1.290 67.652 68.868 0.123 0.000 0.863 61 T HN 0.234 nan 8.240 nan 0.000 0.431 62 P HA -0.082 nan 4.420 nan 0.000 0.220 62 P C 1.344 178.611 177.300 -0.055 0.000 1.148 62 P CA 1.188 64.257 63.100 -0.050 0.000 0.803 62 P CB -0.088 31.589 31.700 -0.037 0.000 0.782 63 R N -0.907 119.590 120.500 -0.005 0.000 2.066 63 R HA -0.063 4.277 4.340 -0.000 0.000 0.232 63 R C 2.491 178.736 176.300 -0.092 0.000 1.131 63 R CA 1.375 57.415 56.100 -0.100 0.000 0.955 63 R CB -0.915 29.258 30.300 -0.212 0.000 0.851 63 R HN 0.213 nan 8.270 nan 0.000 0.432 64 F N 1.276 121.221 119.950 -0.007 0.000 2.171 64 F HA -0.204 4.323 4.527 -0.000 0.000 0.300 64 F C 2.778 178.558 175.800 -0.032 0.000 1.090 64 F CA 1.325 59.365 58.000 0.067 0.000 1.293 64 F CB -0.532 38.587 39.000 0.198 0.000 1.013 64 F HN 0.102 nan 8.300 nan 0.000 0.486 65 Q N 0.272 119.975 119.800 -0.163 0.000 2.135 65 Q HA -0.278 4.061 4.340 -0.000 0.000 0.204 65 Q C 2.341 178.202 176.000 -0.232 0.000 0.981 65 Q CA 1.690 57.106 55.803 -0.645 0.000 0.856 65 Q CB -0.199 27.968 28.738 -0.953 0.000 0.902 65 Q HN 0.537 nan 8.270 nan 0.000 0.425 66 Q N -0.287 119.430 119.800 -0.139 0.000 2.050 66 Q HA -0.178 4.162 4.340 -0.000 0.000 0.202 66 Q C 2.092 178.065 176.000 -0.046 0.000 0.980 66 Q CA 1.222 56.972 55.803 -0.088 0.000 0.840 66 Q CB -0.142 28.549 28.738 -0.079 0.000 0.898 66 Q HN 0.452 nan 8.270 nan 0.000 0.424 67 L N 0.515 121.734 121.223 -0.006 0.000 2.109 67 L HA -0.084 4.256 4.340 -0.000 0.000 0.207 67 L C 1.866 178.779 176.870 0.072 0.000 1.086 67 L CA 1.504 56.374 54.840 0.050 0.000 0.760 67 L CB -0.454 41.658 42.059 0.087 0.000 0.910 67 L HN 0.357 nan 8.230 nan 0.000 0.437 68 L N -1.108 120.169 121.223 0.091 0.000 2.357 68 L HA 0.273 4.613 4.340 -0.000 0.000 0.211 68 L C 1.676 178.505 176.870 -0.069 0.000 1.075 68 L CA 0.534 55.392 54.840 0.030 0.000 0.830 68 L CB -0.516 41.682 42.059 0.231 0.000 0.996 68 L HN 0.434 nan 8.230 nan 0.000 0.467 69 G N 1.733 110.526 108.800 -0.011 0.000 2.536 69 G HA2 -0.403 3.557 3.960 -0.000 0.000 0.280 69 G HA3 -0.403 3.557 3.960 -0.000 0.000 0.280 69 G C 0.277 175.224 174.900 0.078 0.000 1.152 69 G CA 0.487 45.566 45.100 -0.035 0.000 0.970 69 G HN 0.447 nan 8.290 nan 0.000 0.549 70 D N 0.362 120.764 120.400 0.003 0.000 2.417 70 D HA 0.407 5.046 4.640 -0.000 0.000 0.207 70 D C 1.892 178.169 176.300 -0.038 0.000 1.075 70 D CA 1.508 55.530 54.000 0.036 0.000 0.851 70 D CB -0.044 40.762 40.800 0.011 0.000 0.976 70 D HN 2.229 nan 8.370 nan 0.000 0.505 71 G N 0.576 109.292 108.800 -0.139 0.000 2.217 71 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.246 71 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.246 71 G C 1.344 176.153 174.900 -0.151 0.000 0.990 71 G CA 0.964 45.946 45.100 -0.197 0.000 0.627 71 G HN 0.680 nan 8.290 nan 0.000 0.522 72 S N 1.000 116.636 115.700 -0.107 0.000 2.407 72 S HA -0.293 4.177 4.470 -0.000 0.000 0.235 72 S C 2.231 176.801 174.600 -0.050 0.000 1.036 72 S CA 2.092 60.259 58.200 -0.055 0.000 1.013 72 S CB -0.487 62.689 63.200 -0.041 0.000 0.820 72 S HN 1.065 nan 8.310 nan 0.000 0.476 73 Q N 0.255 119.955 119.800 -0.167 0.000 2.181 73 Q HA -0.139 4.201 4.340 -0.000 0.000 0.205 73 Q C 0.565 176.623 176.000 0.097 0.000 0.980 73 Q CA 1.121 56.844 55.803 -0.133 0.000 0.862 73 Q CB -0.637 27.889 28.738 -0.354 0.000 0.905 73 Q HN 0.857 nan 8.270 nan 0.000 0.429 74 W N 0.958 122.298 121.300 0.067 0.000 2.817 74 W HA 0.545 5.205 4.660 -0.000 0.000 0.433 74 W C 0.658 177.244 176.519 0.112 0.000 0.838 74 W CA -0.899 56.508 57.345 0.105 0.000 2.356 74 W CB -0.469 29.042 29.460 0.085 0.000 1.216 74 W HN 0.393 nan 8.180 nan 0.000 0.793 75 G N 1.212 110.152 108.800 0.233 0.000 2.296 75 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.282 75 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.282 75 G C 0.022 174.894 174.900 -0.046 0.000 1.014 75 G CA 0.549 45.707 45.100 0.097 0.000 0.812 75 G HN 0.290 nan 8.290 nan 0.000 0.508 76 L N -1.455 119.777 121.223 0.014 0.000 2.298 76 L HA 0.666 5.006 4.340 -0.000 0.000 0.268 76 L C 0.284 177.131 176.870 -0.037 0.000 1.010 76 L CA -1.287 53.533 54.840 -0.033 0.000 0.812 76 L CB 1.685 43.779 42.059 0.058 0.000 1.331 76 L HN 0.084 nan 8.230 nan 0.000 0.450 77 N N 1.086 119.761 118.700 -0.042 0.000 2.762 77 N HA 0.355 5.095 4.740 -0.000 0.000 0.252 77 N C -1.391 174.081 175.510 -0.063 0.000 1.269 77 N CA -0.289 52.741 53.050 -0.033 0.000 0.799 77 N CB 0.309 38.789 38.487 -0.012 0.000 1.173 77 N HN 0.466 nan 8.380 nan 0.000 0.516 78 L N 1.750 122.918 121.223 -0.092 0.000 2.380 78 L HA 0.360 4.700 4.340 -0.000 0.000 0.273 78 L C 0.286 176.987 176.870 -0.281 0.000 1.138 78 L CA -0.220 54.484 54.840 -0.227 0.000 0.832 78 L CB 0.841 42.780 42.059 -0.200 0.000 1.124 78 L HN 0.379 nan 8.230 nan 0.000 0.454 79 Q N 3.063 122.547 119.800 -0.526 0.000 2.347 79 Q HA 0.512 4.852 4.340 -0.000 0.000 0.271 79 Q C -1.772 173.820 176.000 -0.680 0.000 1.064 79 Q CA -0.861 54.698 55.803 -0.406 0.000 0.800 79 Q CB 2.517 31.079 28.738 -0.293 0.000 1.304 79 Q HN 0.350 nan 8.270 nan 0.000 0.438 80 Y N 0.418 120.634 120.300 -0.140 0.000 2.468 80 Y HA 0.674 5.224 4.550 -0.000 0.000 0.342 80 Y C -0.202 175.630 175.900 -0.113 0.000 1.021 80 Y CA -1.026 56.995 58.100 -0.133 0.000 1.079 80 Y CB 1.864 40.280 38.460 -0.074 0.000 1.226 80 Y HN 0.475 nan 8.280 nan 0.000 0.460 81 K N 0.661 121.068 120.400 0.011 0.000 2.525 81 K HA 0.686 5.006 4.320 -0.000 0.000 0.254 81 K C -1.908 174.691 176.600 -0.001 0.000 0.934 81 K CA -0.513 55.769 56.287 -0.009 0.000 0.802 81 K CB 1.785 34.248 32.500 -0.063 0.000 1.295 81 K HN 0.475 nan 8.250 nan 0.000 0.433 82 V N 3.569 123.491 119.914 0.014 0.000 2.567 82 V HA 0.367 4.487 4.120 -0.000 0.000 0.289 82 V C -0.195 175.902 176.094 0.006 0.000 1.049 82 V CA -0.551 61.760 62.300 0.017 0.000 0.969 82 V CB 1.495 33.335 31.823 0.028 0.000 0.995 82 V HN 0.720 nan 8.190 nan 0.000 0.471 83 Q N 5.042 124.846 119.800 0.007 0.000 2.462 83 Q HA 0.295 4.635 4.340 -0.000 0.000 0.247 83 Q C -1.973 174.038 176.000 0.017 0.000 1.044 83 Q CA -1.761 54.045 55.803 0.005 0.000 0.803 83 Q CB 1.861 30.597 28.738 -0.004 0.000 1.190 83 Q HN 0.474 nan 8.270 nan 0.000 0.507 84 P HA -0.205 nan 4.420 nan 0.000 0.219 84 P C -0.618 176.697 177.300 0.024 0.000 1.153 84 P CA 1.388 64.501 63.100 0.021 0.000 0.865 84 P CB 0.269 31.979 31.700 0.018 0.000 0.788 85 S N -5.125 110.588 115.700 0.022 0.000 2.543 85 S HA 0.375 4.845 4.470 -0.000 0.000 0.274 85 S C -3.166 171.449 174.600 0.023 0.000 1.149 85 S CA -1.767 56.448 58.200 0.025 0.000 0.866 85 S CB 1.498 64.713 63.200 0.025 0.000 1.111 85 S HN -0.168 nan 8.310 nan 0.000 0.457 86 P HA 0.254 nan 4.420 nan 0.000 0.266 86 P C -0.746 176.571 177.300 0.027 0.000 1.419 86 P CA 0.227 63.344 63.100 0.027 0.000 1.112 86 P CB -0.054 31.665 31.700 0.032 0.000 1.438 87 D N 2.066 122.480 120.400 0.024 0.000 2.363 87 D HA 0.277 4.917 4.640 -0.000 0.000 0.214 87 D C 1.213 177.532 176.300 0.031 0.000 1.093 87 D CA 0.580 54.595 54.000 0.026 0.000 0.837 87 D CB 0.356 41.169 40.800 0.022 0.000 0.948 87 D HN 0.518 nan 8.370 nan 0.000 0.507 88 G N 0.002 108.823 108.800 0.035 0.000 2.528 88 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.681 88 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.681 88 G C 0.262 175.187 174.900 0.042 0.000 1.340 88 G CA -0.929 44.198 45.100 0.046 0.000 0.855 88 G HN 0.017 nan 8.290 nan 0.000 0.649 89 L N 1.407 122.668 121.223 0.063 0.000 2.081 89 L HA 0.001 4.341 4.340 -0.000 0.000 0.212 89 L C 3.380 180.259 176.870 0.014 0.000 1.080 89 L CA 3.343 58.214 54.840 0.052 0.000 0.754 89 L CB -0.861 41.272 42.059 0.123 0.000 0.893 89 L HN 1.159 nan 8.230 nan 0.000 0.433 90 A N -1.016 121.850 122.820 0.078 0.000 1.978 90 A HA -0.303 4.017 4.320 -0.000 0.000 0.220 90 A C 2.315 179.986 177.584 0.146 0.000 1.170 90 A CA 1.742 53.884 52.037 0.175 0.000 0.636 90 A CB -0.667 18.402 19.000 0.115 0.000 0.810 90 A HN 0.556 nan 8.150 nan 0.000 0.448 91 Q N -0.555 119.273 119.800 0.046 0.000 2.439 91 Q HA -0.038 4.302 4.340 -0.000 0.000 0.211 91 Q C 1.879 177.855 176.000 -0.039 0.000 0.978 91 Q CA 0.963 56.780 55.803 0.024 0.000 0.897 91 Q CB -0.347 28.398 28.738 0.012 0.000 0.956 91 Q HN 0.647 nan 8.270 nan 0.000 0.483 92 A N -0.306 122.414 122.820 -0.166 0.000 2.070 92 A HA -0.129 4.191 4.320 -0.000 0.000 0.220 92 A C 1.266 178.606 177.584 -0.406 0.000 1.159 92 A CA 0.928 52.759 52.037 -0.342 0.000 0.656 92 A CB -0.482 18.201 19.000 -0.528 0.000 0.800 92 A HN 0.518 nan 8.150 nan 0.000 0.453 93 F N -1.036 118.921 119.950 0.013 0.000 2.582 93 F HA 0.146 4.673 4.527 -0.000 0.000 0.290 93 F C 1.945 177.751 175.800 0.010 0.000 1.115 93 F CA -0.039 57.970 58.000 0.015 0.000 1.445 93 F CB 0.069 39.052 39.000 -0.028 0.000 1.126 93 F HN 0.074 nan 8.300 nan 0.000 0.574 94 I N 0.292 120.952 120.570 0.150 0.000 2.286 94 I HA -0.181 3.989 4.170 -0.000 0.000 0.245 94 I C 2.281 178.432 176.117 0.057 0.000 1.104 94 I CA 1.167 62.520 61.300 0.088 0.000 1.397 94 I CB -0.775 37.261 38.000 0.060 0.000 1.072 94 I HN 0.082 nan 8.210 nan 0.000 0.417 95 I N 0.691 121.278 120.570 0.029 0.000 2.546 95 I HA -0.068 4.102 4.170 -0.000 0.000 0.255 95 I C 1.949 178.079 176.117 0.023 0.000 1.163 95 I CA 1.025 62.331 61.300 0.011 0.000 1.457 95 I CB -1.504 36.484 38.000 -0.020 0.000 1.092 95 I HN 0.182 nan 8.210 nan 0.000 0.434 96 G N 0.211 109.038 108.800 0.044 0.000 3.936 96 G HA2 0.067 4.026 3.960 -0.000 0.000 0.296 96 G HA3 0.067 4.026 3.960 -0.000 0.000 0.296 96 G C 1.175 176.185 174.900 0.182 0.000 1.121 96 G CA -0.273 44.896 45.100 0.115 0.000 0.899 96 G HN 0.299 nan 8.290 nan 0.000 0.542 97 E N 0.609 120.880 120.200 0.118 0.000 2.017 97 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 97 E C 1.962 178.590 176.600 0.048 0.000 0.997 97 E CA 1.222 57.673 56.400 0.085 0.000 0.804 97 E CB -0.024 29.710 29.700 0.057 0.000 0.757 97 E HN 0.569 nan 8.360 nan 0.000 0.448 98 E N -0.537 119.694 120.200 0.053 0.000 2.171 98 E HA -0.232 4.118 4.350 -0.000 0.000 0.197 98 E C 1.893 178.524 176.600 0.050 0.000 0.997 98 E CA 1.192 57.610 56.400 0.030 0.000 0.810 98 E CB -0.232 29.495 29.700 0.046 0.000 0.738 98 E HN 0.259 nan 8.360 nan 0.000 0.467 99 F N 1.207 121.135 119.950 -0.037 0.000 2.060 99 F HA -0.128 4.399 4.527 -0.000 0.000 0.295 99 F C 1.908 177.684 175.800 -0.039 0.000 1.120 99 F CA 1.548 59.524 58.000 -0.040 0.000 1.205 99 F CB -0.528 38.447 39.000 -0.041 0.000 0.986 99 F HN -0.031 nan 8.300 nan 0.000 0.470 100 I N 0.059 120.481 120.570 -0.247 0.000 2.076 100 I HA -0.145 4.025 4.170 -0.000 0.000 0.237 100 I C 2.241 178.186 176.117 -0.287 0.000 1.059 100 I CA 1.423 62.540 61.300 -0.305 0.000 1.317 100 I CB -1.407 36.584 38.000 -0.015 0.000 1.037 100 I HN 0.496 nan 8.210 nan 0.000 0.398 101 G N 0.635 109.296 108.800 -0.230 0.000 2.557 101 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.292 101 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.292 101 G C 0.644 175.319 174.900 -0.374 0.000 1.162 101 G CA 0.465 45.314 45.100 -0.418 0.000 0.964 101 G HN 0.461 nan 8.290 nan 0.000 0.541 102 H N 2.027 121.070 119.070 -0.046 0.000 2.750 102 H HA 0.252 4.808 4.556 -0.000 0.000 0.263 102 H C 0.487 175.797 175.328 -0.029 0.000 0.964 102 H CA 0.519 56.549 56.048 -0.030 0.000 1.205 102 H CB 0.129 29.877 29.762 -0.024 0.000 1.454 102 H HN 0.469 nan 8.280 nan 0.000 0.503 103 D N 2.305 122.705 120.400 0.000 0.000 2.357 103 D HA 0.015 4.655 4.640 -0.000 0.000 0.242 103 D C 0.002 176.302 176.300 -0.001 0.000 1.153 103 D CA 0.093 54.085 54.000 -0.013 0.000 0.918 103 D CB 1.092 41.842 40.800 -0.085 0.000 1.181 103 D HN 0.068 nan 8.370 nan 0.000 0.435 104 D N 0.286 120.705 120.400 0.032 0.000 2.389 104 D HA 0.104 4.744 4.640 -0.000 0.000 0.247 104 D C -0.273 176.066 176.300 0.066 0.000 1.128 104 D CA 0.082 54.127 54.000 0.076 0.000 0.884 104 D CB 0.823 41.684 40.800 0.103 0.000 1.194 104 D HN 0.164 nan 8.370 nan 0.000 0.441 105 C N 2.209 121.584 119.300 0.125 0.000 2.563 105 C HA 0.809 5.269 4.460 -0.000 0.000 0.314 105 C C -0.290 174.809 174.990 0.181 0.000 1.199 105 C CA -0.364 58.743 59.018 0.149 0.000 1.564 105 C CB 0.395 28.270 27.740 0.224 0.000 2.173 105 C HN 0.658 nan 8.230 nan 0.000 0.485 106 A N 4.247 127.081 122.820 0.023 0.000 2.306 106 A HA 0.835 5.155 4.320 -0.000 0.000 0.330 106 A C -1.195 176.371 177.584 -0.030 0.000 1.146 106 A CA -0.519 51.381 52.037 -0.229 0.000 0.827 106 A CB 1.124 19.657 19.000 -0.778 0.000 1.178 106 A HN 1.207 nan 8.150 nan 0.000 0.490 107 L N 2.358 123.590 121.223 0.015 0.000 2.406 107 L HA 0.722 5.062 4.340 -0.000 0.000 0.272 107 L C -1.191 175.713 176.870 0.056 0.000 0.980 107 L CA -0.474 54.419 54.840 0.088 0.000 0.831 107 L CB 1.671 43.876 42.059 0.243 0.000 1.253 107 L HN 0.647 nan 8.230 nan 0.000 0.406 108 V N 6.173 126.067 119.914 -0.033 0.000 2.735 108 V HA 0.556 4.676 4.120 -0.000 0.000 0.310 108 V C -0.487 175.628 176.094 0.036 0.000 1.061 108 V CA -0.735 61.531 62.300 -0.056 0.000 0.913 108 V CB 2.173 33.892 31.823 -0.175 0.000 1.005 108 V HN 0.748 nan 8.190 nan 0.000 0.428 109 L N 5.544 126.840 121.223 0.121 0.000 2.380 109 L HA 0.349 4.689 4.340 -0.000 0.000 0.273 109 L C 1.797 178.752 176.870 0.141 0.000 1.138 109 L CA 0.552 55.482 54.840 0.150 0.000 0.832 109 L CB 0.975 43.168 42.059 0.224 0.000 1.124 109 L HN 0.853 nan 8.230 nan 0.000 0.454 110 G N 1.074 109.932 108.800 0.097 0.000 2.535 110 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.218 110 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.218 110 G C 0.650 175.654 174.900 0.172 0.000 1.122 110 G CA 0.581 45.749 45.100 0.113 0.000 0.769 110 G HN 0.867 nan 8.290 nan 0.000 0.549 111 D N -1.095 119.399 120.400 0.157 0.000 2.501 111 D HA 0.046 4.686 4.640 -0.000 0.000 0.224 111 D C -0.047 176.305 176.300 0.088 0.000 1.202 111 D CA -0.601 53.474 54.000 0.125 0.000 0.829 111 D CB -0.826 40.026 40.800 0.086 0.000 1.023 111 D HN 0.200 nan 8.370 nan 0.000 0.499 112 N N 0.727 119.540 118.700 0.188 0.000 2.424 112 N HA 0.370 5.110 4.740 -0.000 0.000 0.271 112 N C -0.488 175.200 175.510 0.297 0.000 0.985 112 N CA -0.604 52.561 53.050 0.191 0.000 0.921 112 N CB 2.026 40.844 38.487 0.552 0.000 1.149 112 N HN 0.005 nan 8.380 nan 0.000 0.492 113 I N 2.453 123.007 120.570 -0.026 0.000 2.385 113 I HA 0.354 4.524 4.170 -0.000 0.000 0.294 113 I C -0.831 175.328 176.117 0.069 0.000 0.988 113 I CA -0.432 60.928 61.300 0.101 0.000 1.265 113 I CB 0.632 38.520 38.000 -0.187 0.000 1.388 113 I HN 0.307 nan 8.210 nan 0.000 0.480 114 F N 5.782 125.853 119.950 0.201 0.000 2.499 114 F HA 0.377 4.904 4.527 -0.000 0.000 0.333 114 F C -0.441 175.527 175.800 0.281 0.000 1.138 114 F CA -0.722 57.412 58.000 0.223 0.000 0.945 114 F CB 1.146 40.236 39.000 0.151 0.000 1.181 114 F HN 0.260 nan 8.300 nan 0.000 0.435 115 Y N 1.457 121.927 120.300 0.284 0.000 2.446 115 Y HA 0.826 5.375 4.550 -0.000 0.000 0.338 115 Y C -0.155 175.853 175.900 0.180 0.000 1.055 115 Y CA -1.329 56.923 58.100 0.253 0.000 1.101 115 Y CB 2.289 40.952 38.460 0.338 0.000 1.221 115 Y HN 0.717 nan 8.280 nan 0.000 0.460 116 G N 4.621 112.957 108.800 -0.774 0.000 1.875 116 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.218 116 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.218 116 G C -0.243 174.299 174.900 -0.596 0.000 1.648 116 G CA -0.368 44.285 45.100 -0.745 0.000 0.941 116 G HN 0.977 nan 8.290 nan 0.000 0.689 117 H N 1.665 120.375 119.070 -0.601 0.000 2.289 117 H HA -0.133 4.423 4.556 -0.000 0.000 0.294 117 H C 1.252 176.425 175.328 -0.259 0.000 1.095 117 H CA 2.153 57.992 56.048 -0.347 0.000 1.256 117 H CB 0.413 30.035 29.762 -0.232 0.000 1.359 117 H HN 0.516 nan 8.280 nan 0.000 0.487 118 D N 1.024 121.228 120.400 -0.327 0.000 2.336 118 D HA -0.062 4.578 4.640 -0.000 0.000 0.229 118 D C 2.186 178.417 176.300 -0.116 0.000 1.061 118 D CA -0.059 53.800 54.000 -0.235 0.000 0.875 118 D CB -0.037 40.718 40.800 -0.075 0.000 0.904 118 D HN 0.318 nan 8.370 nan 0.000 0.525 119 L N 1.568 122.682 121.223 -0.182 0.000 2.081 119 L HA -0.090 4.250 4.340 -0.000 0.000 0.212 119 L C -0.917 175.994 176.870 0.069 0.000 1.080 119 L CA 2.097 57.007 54.840 0.118 0.000 0.754 119 L CB -1.174 40.938 42.059 0.088 0.000 0.893 119 L HN -0.075 nan 8.230 nan 0.000 0.433 120 P HA -0.129 nan 4.420 nan 0.000 0.215 120 P C 1.340 178.628 177.300 -0.021 0.000 1.157 120 P CA 1.380 64.455 63.100 -0.041 0.000 0.863 120 P CB 0.045 31.691 31.700 -0.091 0.000 0.787 121 K N -0.736 119.642 120.400 -0.037 0.000 2.113 121 K HA -0.149 4.171 4.320 -0.000 0.000 0.208 121 K C 1.890 178.502 176.600 0.019 0.000 1.047 121 K CA 1.083 57.358 56.287 -0.020 0.000 0.928 121 K CB -1.337 31.146 32.500 -0.028 0.000 0.716 121 K HN 0.053 nan 8.250 nan 0.000 0.446 122 L N 0.124 121.400 121.223 0.088 0.000 2.072 122 L HA -0.011 4.329 4.340 -0.000 0.000 0.205 122 L C 1.883 178.832 176.870 0.132 0.000 1.079 122 L CA 1.608 56.536 54.840 0.146 0.000 0.752 122 L CB -0.185 42.077 42.059 0.338 0.000 0.906 122 L HN 0.207 nan 8.230 nan 0.000 0.436 123 M N -1.279 118.376 119.600 0.092 0.000 2.200 123 M HA -0.175 4.305 4.480 -0.000 0.000 0.265 123 M C 2.098 178.304 176.300 -0.156 0.000 1.066 123 M CA 1.483 56.736 55.300 -0.079 0.000 1.127 123 M CB -0.502 32.019 32.600 -0.131 0.000 1.379 123 M HN 0.291 nan 8.290 nan 0.000 0.420 124 E N 1.037 121.199 120.200 -0.063 0.000 2.169 124 E HA -0.277 4.073 4.350 -0.000 0.000 0.202 124 E C 1.835 178.393 176.600 -0.071 0.000 1.016 124 E CA 1.726 58.098 56.400 -0.047 0.000 0.817 124 E CB 0.036 29.720 29.700 -0.027 0.000 0.736 124 E HN 0.517 nan 8.360 nan 0.000 0.462 125 A N 1.044 123.809 122.820 -0.092 0.000 1.854 125 A HA -0.004 4.316 4.320 -0.000 0.000 0.214 125 A C 2.461 179.956 177.584 -0.149 0.000 1.192 125 A CA 1.709 53.684 52.037 -0.103 0.000 0.611 125 A CB -0.907 18.026 19.000 -0.111 0.000 0.832 125 A HN 0.428 nan 8.150 nan 0.000 0.442 126 A N -0.321 122.340 122.820 -0.264 0.000 1.948 126 A HA -0.093 4.227 4.320 -0.000 0.000 0.220 126 A C 2.083 179.533 177.584 -0.225 0.000 1.177 126 A CA 2.088 53.892 52.037 -0.388 0.000 0.636 126 A CB -1.012 17.427 19.000 -0.933 0.000 0.815 126 A HN 0.602 nan 8.150 nan 0.000 0.449 127 V N 0.337 120.146 119.914 -0.174 0.000 2.970 127 V HA -0.100 4.020 4.120 -0.000 0.000 0.260 127 V C 1.359 177.480 176.094 0.044 0.000 1.100 127 V CA 1.562 63.897 62.300 0.060 0.000 1.122 127 V CB -0.826 31.058 31.823 0.102 0.000 0.721 127 V HN 0.536 nan 8.190 nan 0.000 0.483 128 N N -0.310 118.387 118.700 -0.005 0.000 2.236 128 N HA 0.100 4.840 4.740 -0.000 0.000 0.196 128 N C 0.515 176.027 175.510 0.004 0.000 1.114 128 N CA 0.087 53.139 53.050 0.004 0.000 0.859 128 N CB 0.273 38.754 38.487 -0.010 0.000 0.982 128 N HN 0.475 nan 8.380 nan 0.000 0.493 129 K N 1.565 121.966 120.400 0.001 0.000 2.412 129 K HA 0.029 4.349 4.320 -0.000 0.000 0.284 129 K C 0.936 177.558 176.600 0.035 0.000 1.046 129 K CA -0.073 56.219 56.287 0.008 0.000 0.999 129 K CB 1.156 33.656 32.500 -0.001 0.000 0.941 129 K HN -0.012 nan 8.250 nan 0.000 0.474 130 E N 1.084 121.302 120.200 0.031 0.000 2.038 130 E HA -0.138 4.212 4.350 -0.000 0.000 0.195 130 E C 0.815 177.450 176.600 0.058 0.000 1.000 130 E CA 1.284 57.707 56.400 0.039 0.000 0.803 130 E CB 0.156 29.873 29.700 0.028 0.000 0.750 130 E HN 0.705 nan 8.360 nan 0.000 0.448 131 S N -2.356 113.385 115.700 0.067 0.000 2.740 131 S HA 0.687 5.157 4.470 -0.000 0.000 0.300 131 S C 0.461 175.145 174.600 0.140 0.000 1.147 131 S CA -0.127 58.133 58.200 0.101 0.000 0.871 131 S CB 2.383 65.632 63.200 0.082 0.000 1.173 131 S HN 0.444 nan 8.310 nan 0.000 0.510 132 G N 0.285 109.236 108.800 0.250 0.000 2.632 132 G HA2 0.429 4.389 3.960 -0.000 0.000 0.224 132 G HA3 0.429 4.389 3.960 -0.000 0.000 0.224 132 G C -0.162 174.829 174.900 0.152 0.000 1.341 132 G CA -0.099 45.226 45.100 0.375 0.000 0.880 132 G HN 2.079 nan 8.290 nan 0.000 0.566 133 A N -2.395 120.304 122.820 -0.201 0.000 2.552 133 A HA 1.011 5.331 4.320 -0.000 0.000 0.288 133 A C -0.219 177.244 177.584 -0.201 0.000 1.193 133 A CA 0.637 52.443 52.037 -0.384 0.000 0.713 133 A CB 1.756 20.174 19.000 -0.970 0.000 1.305 133 A HN 1.817 nan 8.150 nan 0.000 0.424 134 T N 0.233 114.700 114.554 -0.145 0.000 2.952 134 T HA 0.615 4.965 4.350 -0.000 0.000 0.305 134 T C -0.728 173.974 174.700 0.003 0.000 1.064 134 T CA -0.114 61.922 62.100 -0.106 0.000 1.008 134 T CB 1.334 70.109 68.868 -0.155 0.000 1.078 134 T HN 1.687 nan 8.240 nan 0.000 0.459 135 V N -0.158 119.717 119.914 -0.065 0.000 3.046 135 V HA 0.900 5.020 4.120 -0.000 0.000 0.316 135 V C -1.591 174.410 176.094 -0.155 0.000 1.104 135 V CA -1.125 61.217 62.300 0.070 0.000 1.006 135 V CB 1.768 33.669 31.823 0.130 0.000 1.058 135 V HN 0.708 nan 8.190 nan 0.000 0.440 136 F N 1.571 121.453 119.950 -0.113 0.000 2.427 136 F HA 0.853 5.380 4.527 -0.000 0.000 0.348 136 F C 0.600 176.317 175.800 -0.139 0.000 1.125 136 F CA -0.366 57.558 58.000 -0.127 0.000 0.989 136 F CB 1.619 40.550 39.000 -0.114 0.000 1.165 136 F HN 0.911 nan 8.300 nan 0.000 0.442 137 A N 3.536 126.372 122.820 0.026 0.000 2.306 137 A HA 0.712 5.032 4.320 -0.000 0.000 0.314 137 A C -1.933 175.769 177.584 0.197 0.000 1.164 137 A CA -0.494 51.607 52.037 0.107 0.000 0.822 137 A CB 0.751 19.896 19.000 0.242 0.000 1.130 137 A HN 0.686 nan 8.150 nan 0.000 0.496 138 Y N 1.368 121.690 120.300 0.036 0.000 2.492 138 Y HA 0.337 4.887 4.550 -0.000 0.000 0.346 138 Y C -0.243 175.719 175.900 0.102 0.000 0.997 138 Y CA -0.862 57.277 58.100 0.065 0.000 1.025 138 Y CB 1.418 39.812 38.460 -0.111 0.000 1.263 138 Y HN 0.797 nan 8.280 nan 0.000 0.454 139 H N 5.998 124.715 119.070 -0.589 0.000 2.944 139 H HA 0.486 5.042 4.556 -0.000 0.000 0.278 139 H C -0.983 174.039 175.328 -0.511 0.000 1.083 139 H CA 0.419 56.062 56.048 -0.676 0.000 1.479 139 H CB 0.100 29.419 29.762 -0.738 0.000 1.486 139 H HN 0.583 nan 8.280 nan 0.000 0.493 140 V N 2.861 122.533 119.914 -0.403 0.000 2.864 140 V HA 0.302 4.422 4.120 -0.000 0.000 0.314 140 V C 0.653 176.675 176.094 -0.121 0.000 1.073 140 V CA -1.070 61.196 62.300 -0.056 0.000 0.956 140 V CB 2.127 34.130 31.823 0.301 0.000 1.023 140 V HN 0.659 nan 8.190 nan 0.000 0.435 141 N N 1.684 120.392 118.700 0.014 0.000 2.457 141 N HA -0.037 4.703 4.740 -0.000 0.000 0.180 141 N C 0.138 175.651 175.510 0.005 0.000 1.050 141 N CA 1.398 54.448 53.050 -0.000 0.000 0.906 141 N CB 0.022 38.528 38.487 0.032 0.000 0.968 141 N HN 1.002 nan 8.380 nan 0.000 0.445 142 D N -0.913 119.520 120.400 0.055 0.000 3.123 142 D HA 0.212 4.852 4.640 -0.000 0.000 0.305 142 D C -2.042 174.259 176.300 0.002 0.000 1.373 142 D CA -1.738 52.260 54.000 -0.004 0.000 0.889 142 D CB 0.667 41.424 40.800 -0.071 0.000 1.070 142 D HN -0.014 nan 8.370 nan 0.000 0.494 143 P HA -0.284 nan 4.420 nan 0.000 0.217 143 P C 1.650 178.972 177.300 0.035 0.000 1.158 143 P CA 1.662 64.807 63.100 0.075 0.000 0.887 143 P CB 0.129 31.837 31.700 0.012 0.000 0.792 144 E N 0.443 120.633 120.200 -0.017 0.000 2.147 144 E HA -0.256 4.094 4.350 -0.000 0.000 0.199 144 E C 1.885 178.444 176.600 -0.069 0.000 1.005 144 E CA 1.488 57.870 56.400 -0.030 0.000 0.810 144 E CB -0.970 28.707 29.700 -0.037 0.000 0.736 144 E HN 0.295 nan 8.360 nan 0.000 0.460 145 R N 0.137 120.527 120.500 -0.183 0.000 2.082 145 R HA -0.071 4.269 4.340 -0.000 0.000 0.228 145 R C 1.447 177.609 176.300 -0.230 0.000 1.140 145 R CA 1.710 57.612 56.100 -0.330 0.000 0.920 145 R CB -0.488 29.387 30.300 -0.710 0.000 0.828 145 R HN 0.246 nan 8.270 nan 0.000 0.430 146 Y N -0.308 120.070 120.300 0.129 0.000 2.557 146 Y HA 0.256 4.806 4.550 0.000 0.000 0.436 146 Y C 1.334 177.307 175.900 0.121 0.000 1.403 146 Y CA -0.625 57.575 58.100 0.167 0.000 1.960 146 Y CB -0.222 38.384 38.460 0.244 0.000 1.785 146 Y HN 0.082 nan 8.280 nan 0.000 0.640 147 G N -0.304 108.697 108.800 0.335 0.000 2.348 147 G HA2 0.511 4.471 3.960 -0.000 0.000 0.312 147 G HA3 0.511 4.471 3.960 -0.000 0.000 0.312 147 G C -1.475 173.523 174.900 0.163 0.000 1.126 147 G CA -0.428 44.796 45.100 0.207 0.000 0.865 147 G HN 0.325 nan 8.290 nan 0.000 0.474 148 V N 1.587 121.564 119.914 0.106 0.000 2.667 148 V HA 0.657 4.777 4.120 -0.000 0.000 0.308 148 V C -0.248 175.844 176.094 -0.004 0.000 1.048 148 V CA -0.880 61.460 62.300 0.066 0.000 0.928 148 V CB 1.799 33.652 31.823 0.050 0.000 1.004 148 V HN 0.592 nan 8.190 nan 0.000 0.444 149 V N 3.329 123.198 119.914 -0.075 0.000 2.531 149 V HA 0.556 4.676 4.120 -0.000 0.000 0.301 149 V C -0.366 175.385 176.094 -0.571 0.000 1.034 149 V CA -0.319 61.806 62.300 -0.292 0.000 0.865 149 V CB 1.688 33.323 31.823 -0.314 0.000 0.995 149 V HN 1.056 nan 8.190 nan 0.000 0.424 150 E N 5.154 125.049 120.200 -0.509 0.000 2.313 150 E HA 0.533 4.883 4.350 -0.000 0.000 0.272 150 E C -1.622 174.570 176.600 -0.680 0.000 1.038 150 E CA -0.485 55.659 56.400 -0.428 0.000 0.863 150 E CB 1.142 30.738 29.700 -0.173 0.000 1.060 150 E HN 0.625 nan 8.360 nan 0.000 0.402 151 F N 2.961 122.914 119.950 0.005 0.000 2.529 151 F HA 0.203 4.730 4.527 0.000 0.000 0.320 151 F C 0.321 176.114 175.800 -0.011 0.000 1.118 151 F CA -1.145 56.837 58.000 -0.031 0.000 0.915 151 F CB 1.226 40.171 39.000 -0.092 0.000 1.161 151 F HN 0.482 nan 8.300 nan 0.000 0.445 152 D N 1.140 121.635 120.400 0.157 0.000 2.314 152 D HA 0.014 4.654 4.640 -0.000 0.000 0.252 152 D C 0.663 177.014 176.300 0.085 0.000 1.295 152 D CA -0.150 53.904 54.000 0.090 0.000 0.995 152 D CB 0.421 41.255 40.800 0.058 0.000 1.125 152 D HN 0.474 nan 8.370 nan 0.000 0.537 153 Q N -0.963 118.868 119.800 0.053 0.000 2.369 153 Q HA 0.181 4.521 4.340 -0.000 0.000 0.206 153 Q C 1.626 177.640 176.000 0.024 0.000 0.963 153 Q CA 1.432 57.259 55.803 0.040 0.000 0.894 153 Q CB -0.291 28.465 28.738 0.029 0.000 0.965 153 Q HN 0.582 nan 8.270 nan 0.000 0.475 154 A N -0.275 122.559 122.820 0.024 0.000 2.238 154 A HA 0.444 4.764 4.320 -0.000 0.000 0.208 154 A C 1.636 179.215 177.584 -0.009 0.000 1.177 154 A CA 0.692 52.733 52.037 0.007 0.000 0.804 154 A CB -0.507 18.499 19.000 0.010 0.000 0.823 154 A HN 0.403 nan 8.150 nan 0.000 0.482 155 G N -1.201 107.596 108.800 -0.005 0.000 2.234 155 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.260 155 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.260 155 G C 0.607 175.479 174.900 -0.047 0.000 0.987 155 G CA 0.724 45.777 45.100 -0.079 0.000 0.625 155 G HN 0.705 nan 8.290 nan 0.000 0.532 156 T N 1.127 115.710 114.554 0.049 0.000 2.766 156 T HA 0.601 4.951 4.350 -0.000 0.000 0.295 156 T C 0.854 175.730 174.700 0.294 0.000 1.024 156 T CA 0.375 62.539 62.100 0.106 0.000 1.018 156 T CB 1.491 70.392 68.868 0.054 0.000 1.002 156 T HN 1.398 nan 8.240 nan 0.000 0.532 157 A N 0.401 123.373 122.820 0.253 0.000 2.286 157 A HA 0.637 4.957 4.320 -0.000 0.000 0.286 157 A C 1.082 178.662 177.584 -0.006 0.000 1.097 157 A CA -0.285 51.817 52.037 0.108 0.000 0.821 157 A CB 0.444 19.477 19.000 0.054 0.000 1.076 157 A HN 1.080 nan 8.150 nan 0.000 0.490 158 V N -2.370 117.482 119.914 -0.103 0.000 3.155 158 V HA 0.372 4.492 4.120 -0.000 0.000 0.225 158 V C 0.364 176.416 176.094 -0.070 0.000 1.462 158 V CA 1.013 63.278 62.300 -0.059 0.000 1.270 158 V CB -0.441 31.359 31.823 -0.038 0.000 1.112 158 V HN 1.535 nan 8.190 nan 0.000 0.479 159 S N 0.033 115.662 115.700 -0.118 0.000 2.564 159 S HA 0.843 5.313 4.470 -0.000 0.000 0.274 159 S C -1.339 173.201 174.600 -0.100 0.000 1.124 159 S CA -0.628 57.523 58.200 -0.082 0.000 0.869 159 S CB 2.423 65.588 63.200 -0.058 0.000 1.105 159 S HN 0.422 nan 8.310 nan 0.000 0.472 160 L N 1.253 122.449 121.223 -0.044 0.000 2.386 160 L HA 0.672 5.012 4.340 -0.000 0.000 0.271 160 L C -0.746 176.127 176.870 0.005 0.000 0.993 160 L CA -0.396 54.432 54.840 -0.019 0.000 0.819 160 L CB 2.117 44.189 42.059 0.021 0.000 1.294 160 L HN 0.838 nan 8.230 nan 0.000 0.414 161 E N 1.880 122.091 120.200 0.019 0.000 2.278 161 E HA 0.178 4.528 4.350 -0.000 0.000 0.272 161 E C -1.480 175.154 176.600 0.056 0.000 0.890 161 E CA -0.769 55.649 56.400 0.030 0.000 0.770 161 E CB 2.759 32.469 29.700 0.017 0.000 1.212 161 E HN 0.359 nan 8.360 nan 0.000 0.415 162 E N 3.377 123.615 120.200 0.063 0.000 2.166 162 E HA 0.055 4.405 4.350 -0.000 0.000 0.279 162 E C -1.020 175.621 176.600 0.068 0.000 1.095 162 E CA -0.131 56.319 56.400 0.083 0.000 0.888 162 E CB 0.058 29.807 29.700 0.081 0.000 1.041 162 E HN 0.396 nan 8.360 nan 0.000 0.414 163 K N 3.687 124.134 120.400 0.078 0.000 3.419 163 K HA -0.138 4.182 4.320 -0.000 0.000 0.272 163 K C -2.266 174.352 176.600 0.030 0.000 0.973 163 K CA 0.709 57.025 56.287 0.049 0.000 0.749 163 K CB -1.412 31.110 32.500 0.038 0.000 1.403 163 K HN 0.567 nan 8.250 nan 0.000 0.456 164 P HA -0.050 nan 4.420 nan 0.000 0.267 164 P C 0.787 178.092 177.300 0.009 0.000 1.205 164 P CA 0.091 63.202 63.100 0.018 0.000 0.765 164 P CB 0.841 32.551 31.700 0.018 0.000 0.828 165 L N 2.033 123.259 121.223 0.006 0.000 2.083 165 L HA -0.130 4.210 4.340 -0.000 0.000 0.209 165 L C 1.435 178.305 176.870 -0.000 0.000 1.083 165 L CA 1.634 56.475 54.840 0.001 0.000 0.752 165 L CB -0.455 41.605 42.059 0.001 0.000 0.899 165 L HN 0.462 nan 8.230 nan 0.000 0.433 166 Q N -0.270 119.531 119.800 0.003 0.000 2.700 166 Q HA 0.289 4.629 4.340 -0.000 0.000 0.249 166 Q C -2.268 173.735 176.000 0.005 0.000 1.033 166 Q CA -1.907 53.898 55.803 0.003 0.000 0.804 166 Q CB 1.231 29.972 28.738 0.003 0.000 1.164 166 Q HN 0.020 nan 8.270 nan 0.000 0.500 167 P HA -0.095 nan 4.420 nan 0.000 0.264 167 P C -0.105 177.201 177.300 0.010 0.000 1.179 167 P CA 0.373 63.478 63.100 0.008 0.000 0.763 167 P CB 0.717 32.420 31.700 0.006 0.000 0.806 168 K N 0.492 120.898 120.400 0.010 0.000 2.373 168 K HA 0.225 4.545 4.320 -0.000 0.000 0.202 168 K C 0.311 176.933 176.600 0.037 0.000 1.025 168 K CA 0.037 56.333 56.287 0.014 0.000 1.115 168 K CB 0.340 32.837 32.500 -0.004 0.000 0.858 168 K HN 0.610 nan 8.250 nan 0.000 0.525 169 S N -1.285 114.443 115.700 0.046 0.000 2.627 169 S HA 0.222 4.692 4.470 -0.000 0.000 0.268 169 S C -0.753 173.860 174.600 0.022 0.000 1.130 169 S CA -0.993 57.268 58.200 0.101 0.000 0.819 169 S CB 0.635 63.963 63.200 0.213 0.000 1.100 169 S HN 0.015 nan 8.310 nan 0.000 0.465 170 N N -0.384 118.263 118.700 -0.089 0.000 2.299 170 N HA 0.142 4.882 4.740 -0.000 0.000 0.187 170 N C -0.890 174.371 175.510 -0.416 0.000 1.099 170 N CA 0.295 53.113 53.050 -0.386 0.000 0.867 170 N CB -0.077 37.896 38.487 -0.856 0.000 0.974 170 N HN 0.617 nan 8.380 nan 0.000 0.477 171 Y N 1.629 121.918 120.300 -0.020 0.000 2.486 171 Y HA 0.394 4.944 4.550 -0.000 0.000 0.348 171 Y C 0.754 176.688 175.900 0.057 0.000 1.000 171 Y CA -0.770 57.372 58.100 0.070 0.000 1.253 171 Y CB 0.561 39.220 38.460 0.331 0.000 1.140 171 Y HN -0.063 nan 8.280 nan 0.000 0.526 172 A N 3.022 125.923 122.820 0.135 0.000 2.303 172 A HA 0.666 4.986 4.320 -0.000 0.000 0.317 172 A C -0.663 176.884 177.584 -0.061 0.000 1.149 172 A CA -0.772 51.317 52.037 0.087 0.000 0.822 172 A CB 0.612 19.714 19.000 0.170 0.000 1.131 172 A HN 0.513 nan 8.150 nan 0.000 0.493 173 V N 2.876 122.768 119.914 -0.037 0.000 2.427 173 V HA 0.293 4.413 4.120 -0.000 0.000 0.268 173 V C 1.217 177.108 176.094 -0.339 0.000 1.046 173 V CA 0.175 62.422 62.300 -0.088 0.000 0.970 173 V CB 0.238 32.123 31.823 0.102 0.000 1.001 173 V HN 1.100 nan 8.190 nan 0.000 0.476 174 T N 2.125 116.302 114.554 -0.627 0.000 2.726 174 T HA 0.269 4.619 4.350 -0.000 0.000 0.294 174 T C 1.234 175.677 174.700 -0.428 0.000 1.013 174 T CA 0.108 61.613 62.100 -0.990 0.000 0.996 174 T CB 1.160 69.268 68.868 -1.267 0.000 1.016 174 T HN 0.790 nan 8.240 nan 0.000 0.529 175 G N 0.212 109.014 108.800 0.004 0.000 3.332 175 G HA2 0.361 4.321 3.960 -0.000 0.000 0.242 175 G HA3 0.361 4.321 3.960 -0.000 0.000 0.242 175 G C -0.137 174.611 174.900 -0.252 0.000 1.276 175 G CA -0.330 44.760 45.100 -0.016 0.000 0.988 175 G HN 0.594 nan 8.290 nan 0.000 0.517 176 L N 0.653 121.570 121.223 -0.510 0.000 2.296 176 L HA 0.781 5.121 4.340 -0.000 0.000 0.286 176 L C -1.546 174.955 176.870 -0.616 0.000 1.023 176 L CA -1.548 52.962 54.840 -0.551 0.000 0.812 176 L CB 0.822 42.475 42.059 -0.677 0.000 1.223 176 L HN -0.026 nan 8.230 nan 0.000 0.421 177 F N 5.152 125.033 119.950 -0.115 0.000 2.561 177 F HA 0.526 5.053 4.527 0.000 0.000 0.313 177 F C -0.883 174.648 175.800 -0.449 0.000 1.126 177 F CA -0.583 57.291 58.000 -0.211 0.000 0.918 177 F CB 1.776 40.658 39.000 -0.196 0.000 1.199 177 F HN 0.170 nan 8.300 nan 0.000 0.444 178 F N 3.383 123.192 119.950 -0.236 0.000 2.496 178 F HA 0.553 5.080 4.527 -0.000 0.000 0.341 178 F C -0.762 174.818 175.800 -0.368 0.000 1.134 178 F CA -1.156 56.739 58.000 -0.175 0.000 0.968 178 F CB 0.969 39.954 39.000 -0.025 0.000 1.205 178 F HN 0.348 nan 8.300 nan 0.000 0.436 179 Y N 0.555 120.924 120.300 0.115 0.000 2.675 179 Y HA 0.513 5.063 4.550 0.000 0.000 0.328 179 Y C -0.232 175.707 175.900 0.066 0.000 1.092 179 Y CA -1.153 56.941 58.100 -0.009 0.000 1.190 179 Y CB 1.485 39.885 38.460 -0.100 0.000 1.350 179 Y HN 0.536 nan 8.280 nan 0.000 0.525 180 D N -2.075 118.514 120.400 0.315 0.000 2.525 180 D HA 0.167 4.807 4.640 -0.000 0.000 0.249 180 D C 0.113 176.497 176.300 0.141 0.000 1.072 180 D CA -0.780 53.345 54.000 0.208 0.000 1.067 180 D CB 0.502 41.428 40.800 0.211 0.000 1.282 180 D HN 0.548 nan 8.370 nan 0.000 0.587 181 N N -0.812 117.941 118.700 0.088 0.000 2.192 181 N HA -0.246 4.494 4.740 -0.000 0.000 0.188 181 N C 1.373 176.882 175.510 -0.002 0.000 1.013 181 N CA 1.323 54.400 53.050 0.044 0.000 0.863 181 N CB -0.018 38.503 38.487 0.057 0.000 0.990 181 N HN 0.492 nan 8.380 nan 0.000 0.430 182 S N -0.200 115.497 115.700 -0.005 0.000 2.500 182 S HA -0.086 4.384 4.470 -0.000 0.000 0.239 182 S C 1.917 176.416 174.600 -0.168 0.000 0.989 182 S CA 0.773 58.920 58.200 -0.089 0.000 0.951 182 S CB -0.330 62.786 63.200 -0.140 0.000 0.759 182 S HN 0.228 nan 8.310 nan 0.000 0.523 183 V N 1.387 121.199 119.914 -0.171 0.000 2.307 183 V HA -0.112 4.008 4.120 -0.000 0.000 0.245 183 V C 2.354 178.203 176.094 -0.408 0.000 1.045 183 V CA 1.856 63.897 62.300 -0.433 0.000 1.024 183 V CB -0.529 30.815 31.823 -0.799 0.000 0.651 183 V HN 0.482 nan 8.190 nan 0.000 0.449 184 V N 0.250 120.025 119.914 -0.231 0.000 2.282 184 V HA -0.277 3.843 4.120 -0.000 0.000 0.249 184 V C 2.620 178.667 176.094 -0.079 0.000 1.057 184 V CA 2.542 64.790 62.300 -0.086 0.000 1.032 184 V CB -0.907 30.916 31.823 -0.000 0.000 0.645 184 V HN 0.643 nan 8.190 nan 0.000 0.447 185 E N -0.452 119.694 120.200 -0.089 0.000 2.204 185 E HA -0.157 4.193 4.350 -0.000 0.000 0.194 185 E C 2.090 178.629 176.600 -0.102 0.000 0.989 185 E CA 1.288 57.643 56.400 -0.075 0.000 0.824 185 E CB -0.317 29.342 29.700 -0.069 0.000 0.756 185 E HN 0.553 nan 8.360 nan 0.000 0.477 186 M N -0.821 118.682 119.600 -0.162 0.000 2.132 186 M HA -0.114 4.366 4.480 -0.000 0.000 0.263 186 M C 2.151 178.372 176.300 -0.132 0.000 1.065 186 M CA 1.479 56.672 55.300 -0.178 0.000 1.122 186 M CB -0.154 32.285 32.600 -0.268 0.000 1.365 186 M HN 0.218 nan 8.290 nan 0.000 0.411 187 A N 0.474 123.220 122.820 -0.124 0.000 1.877 187 A HA -0.184 4.136 4.320 -0.000 0.000 0.216 187 A C 2.038 179.614 177.584 -0.013 0.000 1.186 187 A CA 1.710 53.725 52.037 -0.036 0.000 0.620 187 A CB -0.568 18.467 19.000 0.060 0.000 0.822 187 A HN 0.401 nan 8.150 nan 0.000 0.443 188 K N -0.290 120.101 120.400 -0.015 0.000 2.113 188 K HA -0.156 4.163 4.320 -0.000 0.000 0.208 188 K C 1.667 178.258 176.600 -0.016 0.000 1.047 188 K CA 1.521 57.803 56.287 -0.007 0.000 0.928 188 K CB -0.214 32.280 32.500 -0.009 0.000 0.716 188 K HN 0.472 nan 8.250 nan 0.000 0.446 189 N N 0.520 119.201 118.700 -0.031 0.000 2.376 189 N HA 0.011 4.751 4.740 -0.000 0.000 0.177 189 N C 0.316 175.811 175.510 -0.026 0.000 1.024 189 N CA 0.135 53.166 53.050 -0.031 0.000 0.893 189 N CB 0.153 38.613 38.487 -0.045 0.000 0.980 189 N HN 0.079 nan 8.380 nan 0.000 0.439 190 L N 1.927 123.134 121.223 -0.027 0.000 2.573 190 L HA -0.047 4.293 4.340 -0.000 0.000 0.290 190 L C 0.652 177.518 176.870 -0.007 0.000 1.247 190 L CA 0.822 55.651 54.840 -0.018 0.000 0.876 190 L CB 0.192 42.243 42.059 -0.013 0.000 1.123 190 L HN -0.087 nan 8.230 nan 0.000 0.505 191 K N 3.621 124.019 120.400 -0.004 0.000 2.156 191 K HA 0.418 4.737 4.320 -0.000 0.000 0.254 191 K C -2.218 174.385 176.600 0.006 0.000 0.950 191 K CA -1.734 54.554 56.287 0.001 0.000 0.849 191 K CB 1.373 33.872 32.500 -0.001 0.000 1.100 191 K HN 0.369 nan 8.250 nan 0.000 0.434 192 P HA -0.064 nan 4.420 nan 0.000 0.263 192 P C -0.266 177.042 177.300 0.014 0.000 1.195 192 P CA 0.046 63.154 63.100 0.013 0.000 0.762 192 P CB 0.764 32.472 31.700 0.013 0.000 0.799 193 S N 2.762 118.472 115.700 0.018 0.000 2.633 193 S HA 0.294 4.764 4.470 -0.000 0.000 0.257 193 S C 1.716 176.327 174.600 0.018 0.000 1.265 193 S CA -0.025 58.186 58.200 0.019 0.000 0.980 193 S CB -0.067 63.148 63.200 0.025 0.000 1.017 193 S HN 0.505 nan 8.310 nan 0.000 0.577 194 A N 1.383 124.214 122.820 0.017 0.000 1.892 194 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 194 A C 2.169 179.763 177.584 0.017 0.000 1.188 194 A CA 1.927 53.973 52.037 0.015 0.000 0.631 194 A CB -1.134 17.875 19.000 0.015 0.000 0.822 194 A HN 0.942 nan 8.150 nan 0.000 0.447 195 R N -0.424 120.088 120.500 0.020 0.000 2.404 195 R HA 0.343 4.683 4.340 -0.000 0.000 0.236 195 R C 0.896 177.210 176.300 0.022 0.000 1.044 195 R CA 0.508 56.621 56.100 0.021 0.000 1.133 195 R CB -1.166 29.149 30.300 0.025 0.000 1.142 195 R HN 0.758 nan 8.270 nan 0.000 0.512 196 G N 0.699 109.511 108.800 0.020 0.000 2.356 196 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.296 196 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.296 196 G C -0.583 174.331 174.900 0.023 0.000 1.022 196 G CA 0.617 45.729 45.100 0.019 0.000 0.961 196 G HN 0.624 nan 8.290 nan 0.000 0.510 197 E N -1.403 118.813 120.200 0.026 0.000 2.336 197 E HA 0.559 4.909 4.350 -0.000 0.000 0.267 197 E C 0.083 176.702 176.600 0.032 0.000 0.906 197 E CA -1.146 55.273 56.400 0.031 0.000 0.781 197 E CB 1.415 31.138 29.700 0.039 0.000 1.261 197 E HN 0.147 nan 8.360 nan 0.000 0.436 198 L N 2.859 124.102 121.223 0.035 0.000 2.302 198 L HA 0.196 4.536 4.340 -0.000 0.000 0.285 198 L C -0.053 176.843 176.870 0.043 0.000 1.090 198 L CA -0.498 54.362 54.840 0.034 0.000 0.866 198 L CB -0.030 42.052 42.059 0.038 0.000 1.244 198 L HN 0.263 nan 8.230 nan 0.000 0.435 199 E N 2.214 122.438 120.200 0.040 0.000 2.376 199 E HA -0.054 4.296 4.350 -0.000 0.000 0.266 199 E C 0.865 177.488 176.600 0.039 0.000 1.009 199 E CA 0.035 56.466 56.400 0.051 0.000 0.902 199 E CB 1.730 31.460 29.700 0.050 0.000 0.972 199 E HN 0.450 nan 8.360 nan 0.000 0.439 200 I N 3.084 123.682 120.570 0.047 0.000 2.493 200 I HA -0.217 3.953 4.170 -0.000 0.000 0.254 200 I C 1.644 177.749 176.117 -0.020 0.000 1.160 200 I CA 1.391 62.675 61.300 -0.026 0.000 1.445 200 I CB 0.016 37.951 38.000 -0.109 0.000 1.086 200 I HN 0.397 nan 8.210 nan 0.000 0.433 201 T N 0.300 114.889 114.554 0.059 0.000 2.881 201 T HA -0.136 4.214 4.350 -0.000 0.000 0.270 201 T C 1.474 176.209 174.700 0.058 0.000 1.068 201 T CA 1.464 63.615 62.100 0.086 0.000 1.131 201 T CB -0.357 68.573 68.868 0.103 0.000 0.871 201 T HN 0.366 nan 8.240 nan 0.000 0.479 202 D N 0.978 121.397 120.400 0.032 0.000 2.144 202 D HA -0.022 4.618 4.640 -0.000 0.000 0.200 202 D C 2.062 178.364 176.300 0.003 0.000 0.978 202 D CA 0.533 54.542 54.000 0.015 0.000 0.833 202 D CB -0.146 40.655 40.800 0.002 0.000 0.961 202 D HN 0.280 nan 8.370 nan 0.000 0.470 203 I N 1.587 122.145 120.570 -0.019 0.000 2.094 203 I HA -0.223 3.947 4.170 -0.000 0.000 0.234 203 I C 1.993 178.197 176.117 0.146 0.000 1.063 203 I CA 0.954 62.228 61.300 -0.043 0.000 1.328 203 I CB -1.305 36.550 38.000 -0.242 0.000 1.058 203 I HN 0.014 nan 8.210 nan 0.000 0.400 204 N N 1.000 119.807 118.700 0.179 0.000 2.089 204 N HA -0.281 4.459 4.740 -0.000 0.000 0.198 204 N C 1.956 177.596 175.510 0.217 0.000 1.017 204 N CA 1.703 54.905 53.050 0.255 0.000 0.880 204 N CB -0.660 37.949 38.487 0.203 0.000 1.042 204 N HN 0.384 nan 8.380 nan 0.000 0.446 205 R N 0.938 121.514 120.500 0.128 0.000 2.080 205 R HA -0.057 4.283 4.340 -0.000 0.000 0.236 205 R C 2.409 178.756 176.300 0.079 0.000 1.137 205 R CA 1.215 57.364 56.100 0.083 0.000 0.943 205 R CB -0.376 29.951 30.300 0.046 0.000 0.846 205 R HN 0.191 nan 8.270 nan 0.000 0.431 206 I N 0.062 120.663 120.570 0.052 0.000 2.145 206 I HA -0.369 3.801 4.170 -0.000 0.000 0.244 206 I C 2.009 178.116 176.117 -0.017 0.000 1.075 206 I CA 1.729 63.016 61.300 -0.022 0.000 1.332 206 I CB -0.450 37.484 38.000 -0.110 0.000 1.033 206 I HN 0.290 nan 8.210 nan 0.000 0.410 207 Y N -0.236 120.066 120.300 0.003 0.000 2.224 207 Y HA -0.296 4.254 4.550 0.000 0.000 0.289 207 Y C 2.632 178.545 175.900 0.020 0.000 1.146 207 Y CA 1.751 59.865 58.100 0.023 0.000 1.182 207 Y CB -0.336 38.167 38.460 0.071 0.000 0.983 207 Y HN 0.159 nan 8.280 nan 0.000 0.524 208 M N 0.310 120.019 119.600 0.183 0.000 2.086 208 M HA -0.253 4.227 4.480 -0.000 0.000 0.261 208 M C 1.448 177.781 176.300 0.055 0.000 1.067 208 M CA 1.891 57.250 55.300 0.100 0.000 1.116 208 M CB -0.127 32.514 32.600 0.069 0.000 1.348 208 M HN 0.190 nan 8.290 nan 0.000 0.407 209 E N -0.100 120.121 120.200 0.034 0.000 2.510 209 E HA -0.195 4.155 4.350 -0.000 0.000 0.202 209 E C 1.023 177.623 176.600 -0.000 0.000 1.072 209 E CA 0.638 57.043 56.400 0.008 0.000 0.883 209 E CB -0.056 29.640 29.700 -0.007 0.000 0.818 209 E HN 0.703 nan 8.360 nan 0.000 0.548 210 Q N -1.262 118.545 119.800 0.012 0.000 2.140 210 Q HA 0.165 4.505 4.340 -0.000 0.000 0.227 210 Q C 0.822 176.840 176.000 0.030 0.000 0.798 210 Q CA 0.216 56.020 55.803 0.002 0.000 0.987 210 Q CB 1.529 30.247 28.738 -0.034 0.000 1.161 210 Q HN 0.291 nan 8.270 nan 0.000 0.480 211 G N 2.297 111.125 108.800 0.047 0.000 2.258 211 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.274 211 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.274 211 G C 0.490 175.432 174.900 0.070 0.000 1.021 211 G CA 0.584 45.713 45.100 0.049 0.000 0.798 211 G HN 0.314 nan 8.290 nan 0.000 0.507 212 R N -1.283 119.290 120.500 0.122 0.000 2.507 212 R HA 0.413 4.753 4.340 -0.000 0.000 0.298 212 R C 0.140 176.566 176.300 0.211 0.000 0.999 212 R CA -0.349 55.857 56.100 0.176 0.000 1.082 212 R CB 0.602 31.046 30.300 0.240 0.000 1.246 212 R HN 0.306 nan 8.270 nan 0.000 0.553 213 L N 0.613 121.919 121.223 0.139 0.000 2.316 213 L HA 0.412 4.752 4.340 -0.000 0.000 0.280 213 L C -0.605 176.273 176.870 0.014 0.000 1.006 213 L CA -0.239 54.645 54.840 0.073 0.000 0.836 213 L CB 1.818 43.947 42.059 0.115 0.000 1.221 213 L HN -0.106 nan 8.230 nan 0.000 0.418 214 S N 2.951 118.626 115.700 -0.040 0.000 2.652 214 S HA 0.774 5.244 4.470 -0.000 0.000 0.270 214 S C -0.726 173.806 174.600 -0.114 0.000 1.243 214 S CA -0.557 57.594 58.200 -0.081 0.000 0.999 214 S CB 1.656 64.778 63.200 -0.129 0.000 0.973 214 S HN 0.437 nan 8.310 nan 0.000 0.544 215 V N 1.755 121.586 119.914 -0.140 0.000 2.498 215 V HA 0.509 4.629 4.120 -0.000 0.000 0.283 215 V C -0.165 175.746 176.094 -0.305 0.000 1.015 215 V CA -0.869 61.335 62.300 -0.159 0.000 0.867 215 V CB 1.057 32.925 31.823 0.074 0.000 1.025 215 V HN 0.967 nan 8.190 nan 0.000 0.441 216 A N 6.889 129.372 122.820 -0.562 0.000 2.362 216 A HA 0.740 5.060 4.320 -0.000 0.000 0.276 216 A C 0.141 177.463 177.584 -0.437 0.000 1.153 216 A CA -0.263 51.407 52.037 -0.612 0.000 0.813 216 A CB 0.312 18.641 19.000 -1.118 0.000 1.081 216 A HN 0.688 nan 8.150 nan 0.000 0.507 217 M N 2.938 122.335 119.600 -0.339 0.000 2.235 217 M HA 0.275 4.755 4.480 -0.000 0.000 0.351 217 M C -0.071 176.045 176.300 -0.307 0.000 1.178 217 M CA 0.493 55.619 55.300 -0.290 0.000 1.143 217 M CB 0.953 33.362 32.600 -0.319 0.000 1.530 217 M HN 0.596 nan 8.290 nan 0.000 0.461 218 M N 2.698 122.149 119.600 -0.247 0.000 2.385 218 M HA 0.261 4.741 4.480 -0.000 0.000 0.346 218 M C 0.754 177.077 176.300 0.038 0.000 1.180 218 M CA -0.372 54.580 55.300 -0.581 0.000 1.154 218 M CB 0.062 32.503 32.600 -0.265 0.000 1.251 218 M HN 0.818 nan 8.290 nan 0.000 0.430 219 G N 1.759 110.659 108.800 0.166 0.000 2.597 219 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.283 219 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.283 219 G C 0.652 175.767 174.900 0.358 0.000 1.319 219 G CA -0.265 45.006 45.100 0.285 0.000 1.054 219 G HN 0.636 nan 8.290 nan 0.000 0.583 220 R N -0.370 120.264 120.500 0.222 0.000 2.395 220 R HA 0.077 4.417 4.340 -0.000 0.000 0.203 220 R C 2.050 178.492 176.300 0.237 0.000 1.076 220 R CA 0.847 57.057 56.100 0.184 0.000 1.059 220 R CB -0.312 30.046 30.300 0.097 0.000 0.860 220 R HN 0.464 nan 8.270 nan 0.000 0.476 221 G N -2.060 106.919 108.800 0.298 0.000 3.159 221 G HA2 0.031 3.991 3.960 -0.000 0.000 0.232 221 G HA3 0.031 3.991 3.960 -0.000 0.000 0.232 221 G C -0.259 174.756 174.900 0.192 0.000 1.116 221 G CA -0.180 45.040 45.100 0.200 0.000 0.767 221 G HN 0.109 nan 8.290 nan 0.000 0.547 222 Y N 0.164 120.630 120.300 0.278 0.000 2.480 222 Y HA 0.653 5.203 4.550 0.000 0.000 0.323 222 Y C 0.373 176.476 175.900 0.338 0.000 1.267 222 Y CA -0.715 57.554 58.100 0.281 0.000 1.336 222 Y CB 1.805 40.423 38.460 0.263 0.000 1.361 222 Y HN 0.093 nan 8.280 nan 0.000 0.518 223 A N 0.779 123.814 122.820 0.358 0.000 2.456 223 A HA 0.431 4.751 4.320 -0.000 0.000 0.288 223 A C -2.365 175.102 177.584 -0.195 0.000 1.042 223 A CA -0.509 51.586 52.037 0.095 0.000 0.738 223 A CB 0.235 19.370 19.000 0.226 0.000 1.266 223 A HN 0.718 nan 8.150 nan 0.000 0.407 224 W N 5.692 126.482 121.300 -0.850 0.000 2.363 224 W HA 0.625 5.285 4.660 -0.000 0.000 0.314 224 W C -1.323 174.873 176.519 -0.538 0.000 0.994 224 W CA -0.938 55.872 57.345 -0.892 0.000 1.449 224 W CB 0.668 29.391 29.460 -1.229 0.000 1.248 224 W HN 0.600 nan 8.180 nan 0.000 0.409 225 L N 4.503 125.291 121.223 -0.725 0.000 2.395 225 L HA 0.328 4.668 4.340 -0.000 0.000 0.269 225 L C 0.460 176.861 176.870 -0.781 0.000 1.133 225 L CA -0.416 54.048 54.840 -0.626 0.000 0.812 225 L CB 0.643 42.446 42.059 -0.426 0.000 1.125 225 L HN 0.287 nan 8.230 nan 0.000 0.452 226 D N -0.299 119.778 120.400 -0.539 0.000 2.277 226 D HA 0.419 5.059 4.640 -0.000 0.000 0.250 226 D C 0.153 176.295 176.300 -0.263 0.000 1.032 226 D CA -0.257 53.483 54.000 -0.434 0.000 0.947 226 D CB 1.462 42.113 40.800 -0.248 0.000 1.159 226 D HN 0.640 nan 8.370 nan 0.000 0.460 227 T N -0.988 113.455 114.554 -0.186 0.000 3.541 227 T HA 0.323 4.673 4.350 -0.000 0.000 0.309 227 T C 1.229 175.886 174.700 -0.072 0.000 0.973 227 T CA -0.133 61.901 62.100 -0.111 0.000 0.993 227 T CB 0.143 68.957 68.868 -0.089 0.000 1.206 227 T HN 0.312 nan 8.240 nan 0.000 0.489 228 G N 1.970 110.724 108.800 -0.077 0.000 2.453 228 G HA2 0.283 4.243 3.960 -0.000 0.000 0.215 228 G HA3 0.283 4.243 3.960 -0.000 0.000 0.215 228 G C 0.779 175.615 174.900 -0.107 0.000 1.147 228 G CA 0.970 46.026 45.100 -0.073 0.000 0.802 228 G HN 0.832 nan 8.290 nan 0.000 0.535 229 T N -4.186 110.306 114.554 -0.105 0.000 2.930 229 T HA 0.411 4.761 4.350 -0.000 0.000 0.290 229 T C 0.849 175.509 174.700 -0.067 0.000 1.052 229 T CA -0.447 61.562 62.100 -0.151 0.000 1.017 229 T CB 1.797 70.591 68.868 -0.123 0.000 1.137 229 T HN 0.270 nan 8.240 nan 0.000 0.511 230 H N 0.266 119.322 119.070 -0.023 0.000 2.321 230 H HA -0.172 4.384 4.556 -0.000 0.000 0.295 230 H C 2.313 177.628 175.328 -0.021 0.000 1.102 230 H CA 2.098 58.137 56.048 -0.016 0.000 1.266 230 H CB 0.009 29.768 29.762 -0.005 0.000 1.363 230 H HN 0.586 nan 8.280 nan 0.000 0.492 231 Q N 0.350 120.212 119.800 0.103 0.000 2.002 231 Q HA -0.167 4.173 4.340 -0.000 0.000 0.204 231 Q C 2.714 178.717 176.000 0.006 0.000 0.988 231 Q CA 2.034 57.862 55.803 0.041 0.000 0.843 231 Q CB -0.193 28.556 28.738 0.018 0.000 0.908 231 Q HN 0.513 nan 8.270 nan 0.000 0.420 232 S N 0.261 115.949 115.700 -0.020 0.000 2.399 232 S HA -0.152 4.318 4.470 -0.000 0.000 0.231 232 S C 1.877 176.444 174.600 -0.055 0.000 1.022 232 S CA 0.949 59.115 58.200 -0.055 0.000 0.983 232 S CB -0.496 62.656 63.200 -0.080 0.000 0.803 232 S HN 0.369 nan 8.310 nan 0.000 0.480 233 L N 0.552 121.764 121.223 -0.019 0.000 2.027 233 L HA 0.089 4.429 4.340 -0.000 0.000 0.206 233 L C 2.529 179.396 176.870 -0.004 0.000 1.074 233 L CA 1.631 56.465 54.840 -0.010 0.000 0.745 233 L CB -0.255 41.828 42.059 0.040 0.000 0.898 233 L HN 0.407 nan 8.230 nan 0.000 0.433 234 I N -0.812 119.766 120.570 0.012 0.000 2.500 234 I HA -0.249 3.921 4.170 -0.000 0.000 0.252 234 I C 2.186 178.303 176.117 0.001 0.000 1.142 234 I CA 1.079 62.387 61.300 0.013 0.000 1.451 234 I CB 0.045 38.055 38.000 0.017 0.000 1.093 234 I HN 0.334 nan 8.210 nan 0.000 0.430 235 E N 0.929 121.121 120.200 -0.013 0.000 2.077 235 E HA -0.236 4.114 4.350 -0.000 0.000 0.193 235 E C 2.237 178.821 176.600 -0.027 0.000 0.989 235 E CA 1.394 57.780 56.400 -0.023 0.000 0.800 235 E CB -0.203 29.471 29.700 -0.043 0.000 0.746 235 E HN 0.642 nan 8.360 nan 0.000 0.452 236 A N 0.687 123.472 122.820 -0.059 0.000 1.898 236 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 236 A C 2.306 179.884 177.584 -0.011 0.000 1.181 236 A CA 1.580 53.572 52.037 -0.074 0.000 0.620 236 A CB -0.364 18.547 19.000 -0.149 0.000 0.819 236 A HN 0.122 nan 8.150 nan 0.000 0.442 237 S N 0.496 116.193 115.700 -0.004 0.000 2.402 237 S HA -0.121 4.349 4.470 -0.000 0.000 0.229 237 S C 1.822 176.426 174.600 0.006 0.000 1.021 237 S CA 1.045 59.270 58.200 0.041 0.000 0.974 237 S CB -0.397 62.847 63.200 0.074 0.000 0.800 237 S HN 0.634 nan 8.310 nan 0.000 0.484 238 N N 0.590 119.290 118.700 -0.000 0.000 2.270 238 N HA -0.007 4.733 4.740 -0.000 0.000 0.181 238 N C 1.427 176.916 175.510 -0.034 0.000 1.016 238 N CA 0.715 53.743 53.050 -0.037 0.000 0.870 238 N CB -0.274 38.208 38.487 -0.009 0.000 0.979 238 N HN 0.347 nan 8.380 nan 0.000 0.431 239 F N 2.406 122.264 119.950 -0.154 0.000 2.051 239 F HA -0.109 4.418 4.527 0.000 0.000 0.296 239 F C 2.195 177.859 175.800 -0.227 0.000 1.122 239 F CA 0.957 58.849 58.000 -0.181 0.000 1.201 239 F CB -0.397 38.498 39.000 -0.175 0.000 0.978 239 F HN -0.151 nan 8.300 nan 0.000 0.472 240 I N 0.944 121.428 120.570 -0.144 0.000 2.091 240 I HA -0.344 3.826 4.170 -0.000 0.000 0.239 240 I C 2.782 178.692 176.117 -0.347 0.000 1.061 240 I CA 1.685 62.859 61.300 -0.209 0.000 1.317 240 I CB -2.127 35.914 38.000 0.068 0.000 1.031 240 I HN 0.252 nan 8.210 nan 0.000 0.401 241 A N 0.460 122.973 122.820 -0.511 0.000 1.884 241 A HA -0.278 4.042 4.320 -0.000 0.000 0.219 241 A C 2.442 179.682 177.584 -0.573 0.000 1.197 241 A CA 3.033 54.451 52.037 -1.031 0.000 0.637 241 A CB -1.320 16.974 19.000 -1.176 0.000 0.827 241 A HN 0.472 nan 8.150 nan 0.000 0.450 242 T N 0.367 114.674 114.554 -0.412 0.000 2.607 242 T HA -0.167 4.183 4.350 -0.000 0.000 0.267 242 T C 1.826 176.331 174.700 -0.325 0.000 1.049 242 T CA 1.725 63.640 62.100 -0.308 0.000 1.162 242 T CB -0.490 68.234 68.868 -0.240 0.000 0.863 242 T HN 0.418 nan 8.240 nan 0.000 0.424 243 I N 0.760 121.048 120.570 -0.470 0.000 2.361 243 I HA -0.143 4.027 4.170 -0.000 0.000 0.251 243 I C 2.676 178.620 176.117 -0.289 0.000 1.133 243 I CA 1.317 62.343 61.300 -0.458 0.000 1.413 243 I CB -0.406 37.101 38.000 -0.822 0.000 1.073 243 I HN 0.368 nan 8.210 nan 0.000 0.424 244 E N 0.435 120.469 120.200 -0.276 0.000 2.106 244 E HA -0.182 4.168 4.350 -0.000 0.000 0.192 244 E C 2.014 178.543 176.600 -0.118 0.000 0.984 244 E CA 0.822 57.127 56.400 -0.158 0.000 0.806 244 E CB 0.088 29.734 29.700 -0.090 0.000 0.750 244 E HN 0.422 nan 8.360 nan 0.000 0.458 245 E N 0.327 120.438 120.200 -0.147 0.000 2.158 245 E HA -0.072 4.278 4.350 -0.000 0.000 0.191 245 E C 2.052 178.610 176.600 -0.071 0.000 0.982 245 E CA 0.505 56.851 56.400 -0.090 0.000 0.823 245 E CB 0.129 29.765 29.700 -0.108 0.000 0.766 245 E HN 0.108 nan 8.360 nan 0.000 0.468 246 R N 0.765 121.207 120.500 -0.097 0.000 2.052 246 R HA 0.068 4.408 4.340 -0.000 0.000 0.224 246 R C 2.124 178.394 176.300 -0.050 0.000 1.149 246 R CA 0.787 56.843 56.100 -0.072 0.000 0.962 246 R CB -0.630 29.616 30.300 -0.090 0.000 0.856 246 R HN 0.260 nan 8.270 nan 0.000 0.433 247 Q N 0.336 120.100 119.800 -0.059 0.000 2.515 247 Q HA 0.099 4.439 4.340 -0.000 0.000 0.212 247 Q C 0.065 176.064 176.000 -0.000 0.000 0.970 247 Q CA 0.421 56.208 55.803 -0.027 0.000 0.941 247 Q CB 0.173 28.899 28.738 -0.019 0.000 0.998 247 Q HN 0.499 nan 8.270 nan 0.000 0.518 248 G N 1.746 110.545 108.800 -0.002 0.000 2.354 248 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.278 248 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.278 248 G C -0.374 174.574 174.900 0.080 0.000 0.953 248 G CA 0.648 45.772 45.100 0.039 0.000 1.346 248 G HN 0.330 nan 8.290 nan 0.000 0.467 249 L N -3.380 117.848 121.223 0.008 0.000 3.176 249 L HA 0.895 5.235 4.340 -0.000 0.000 0.294 249 L C -1.148 175.566 176.870 -0.261 0.000 0.981 249 L CA -1.625 53.197 54.840 -0.032 0.000 1.015 249 L CB 0.662 42.763 42.059 0.070 0.000 1.591 249 L HN -0.007 nan 8.230 nan 0.000 0.371 250 K N 0.727 120.933 120.400 -0.323 0.000 2.345 250 K HA 0.753 5.072 4.320 -0.000 0.000 0.255 250 K C -1.271 175.293 176.600 -0.059 0.000 0.934 250 K CA -0.692 55.418 56.287 -0.296 0.000 0.801 250 K CB 2.705 34.857 32.500 -0.581 0.000 1.137 250 K HN 0.532 nan 8.250 nan 0.000 0.424 251 V N 1.644 121.590 119.914 0.053 0.000 2.465 251 V HA 0.072 4.192 4.120 -0.000 0.000 0.279 251 V C 1.069 177.248 176.094 0.142 0.000 1.045 251 V CA -0.209 62.205 62.300 0.190 0.000 0.938 251 V CB 1.276 33.276 31.823 0.294 0.000 0.986 251 V HN 0.998 nan 8.190 nan 0.000 0.467 252 S N 2.750 118.523 115.700 0.123 0.000 3.559 252 S HA -0.220 4.250 4.470 -0.000 0.000 0.369 252 S C 0.181 174.701 174.600 -0.133 0.000 0.987 252 S CA 0.600 58.797 58.200 -0.005 0.000 1.187 252 S CB -0.981 62.221 63.200 0.002 0.000 0.914 252 S HN 1.134 nan 8.310 nan 0.000 0.480 253 C N 4.128 123.369 119.300 -0.099 0.000 2.192 253 C HA 0.456 4.916 4.460 -0.000 0.000 0.337 253 C C 0.070 174.917 174.990 -0.238 0.000 1.103 253 C CA -1.691 57.250 59.018 -0.128 0.000 1.581 253 C CB 0.048 27.678 27.740 -0.184 0.000 2.070 253 C HN 0.608 nan 8.230 nan 0.000 0.485 254 P HA -0.204 nan 4.420 nan 0.000 0.217 254 P C 1.049 177.920 177.300 -0.715 0.000 1.151 254 P CA 1.897 64.558 63.100 -0.731 0.000 0.849 254 P CB 0.425 31.229 31.700 -1.494 0.000 0.787 255 E N 0.214 120.042 120.200 -0.619 0.000 2.028 255 E HA -0.184 4.166 4.350 -0.000 0.000 0.191 255 E C 2.272 178.803 176.600 -0.115 0.000 0.988 255 E CA 1.321 57.525 56.400 -0.326 0.000 0.799 255 E CB -0.819 28.821 29.700 -0.100 0.000 0.755 255 E HN 0.436 nan 8.360 nan 0.000 0.447 256 E N 0.364 120.508 120.200 -0.093 0.000 2.118 256 E HA -0.207 4.143 4.350 -0.000 0.000 0.195 256 E C 1.820 178.408 176.600 -0.021 0.000 0.992 256 E CA 1.143 57.552 56.400 0.014 0.000 0.804 256 E CB 0.007 29.742 29.700 0.058 0.000 0.741 256 E HN 0.142 nan 8.360 nan 0.000 0.458 257 I N 1.327 121.829 120.570 -0.113 0.000 2.179 257 I HA -0.232 3.938 4.170 -0.000 0.000 0.242 257 I C 2.620 178.563 176.117 -0.291 0.000 1.088 257 I CA 1.342 62.535 61.300 -0.179 0.000 1.357 257 I CB -1.714 36.199 38.000 -0.146 0.000 1.051 257 I HN 0.209 nan 8.210 nan 0.000 0.409 258 A N 1.002 123.745 122.820 -0.128 0.000 1.865 258 A HA -0.278 4.042 4.320 -0.000 0.000 0.217 258 A C 2.333 179.900 177.584 -0.028 0.000 1.191 258 A CA 1.815 53.867 52.037 0.025 0.000 0.623 258 A CB -1.225 17.922 19.000 0.244 0.000 0.826 258 A HN 0.393 nan 8.150 nan 0.000 0.444 259 F N 0.435 120.335 119.950 -0.084 0.000 2.102 259 F HA -0.133 4.394 4.527 -0.000 0.000 0.298 259 F C 2.367 178.094 175.800 -0.121 0.000 1.105 259 F CA 1.750 59.711 58.000 -0.064 0.000 1.239 259 F CB -0.132 38.841 39.000 -0.045 0.000 0.991 259 F HN 0.030 nan 8.300 nan 0.000 0.474 260 R N 0.901 121.294 120.500 -0.179 0.000 2.152 260 R HA -0.072 4.268 4.340 -0.000 0.000 0.232 260 R C 1.317 177.381 176.300 -0.392 0.000 1.117 260 R CA 1.133 57.059 56.100 -0.290 0.000 0.981 260 R CB -0.667 29.564 30.300 -0.116 0.000 0.870 260 R HN 0.378 nan 8.270 nan 0.000 0.451 261 K N 0.595 120.679 120.400 -0.527 0.000 2.493 261 K HA 0.146 4.466 4.320 -0.000 0.000 0.207 261 K C -0.060 176.281 176.600 -0.432 0.000 1.033 261 K CA -0.249 55.660 56.287 -0.629 0.000 1.161 261 K CB 0.215 31.995 32.500 -1.199 0.000 0.873 261 K HN 0.126 nan 8.250 nan 0.000 0.491 262 N N 0.370 118.887 118.700 -0.304 0.000 2.713 262 N HA -0.229 4.511 4.740 -0.000 0.000 0.251 262 N C 0.532 176.145 175.510 0.171 0.000 1.117 262 N CA 0.782 53.773 53.050 -0.098 0.000 0.770 262 N CB -1.206 37.249 38.487 -0.054 0.000 1.137 262 N HN 0.364 nan 8.380 nan 0.000 0.566 263 F N 0.499 120.444 119.950 -0.009 0.000 2.216 263 F HA -0.024 4.503 4.527 0.000 0.000 0.300 263 F C 1.684 177.528 175.800 0.074 0.000 1.085 263 F CA 0.640 58.665 58.000 0.042 0.000 1.326 263 F CB 0.089 39.130 39.000 0.069 0.000 1.027 263 F HN 0.130 nan 8.300 nan 0.000 0.497 264 I N -2.393 118.348 120.570 0.285 0.000 2.994 264 I HA 0.325 4.495 4.170 -0.000 0.000 0.306 264 I C -0.994 175.261 176.117 0.230 0.000 1.195 264 I CA -1.194 60.251 61.300 0.242 0.000 1.001 264 I CB 1.983 40.154 38.000 0.285 0.000 1.244 264 I HN -0.129 nan 8.210 nan 0.000 0.437 265 N N 2.936 121.770 118.700 0.223 0.000 2.478 265 N HA 0.388 5.128 4.740 -0.000 0.000 0.275 265 N C 0.868 176.601 175.510 0.372 0.000 1.221 265 N CA -0.182 53.025 53.050 0.260 0.000 0.979 265 N CB 1.737 40.319 38.487 0.159 0.000 1.202 265 N HN 0.844 nan 8.380 nan 0.000 0.564 266 A N 0.694 123.756 122.820 0.404 0.000 1.869 266 A HA -0.298 4.022 4.320 -0.000 0.000 0.218 266 A C 2.201 179.809 177.584 0.041 0.000 1.203 266 A CA 2.059 54.189 52.037 0.154 0.000 0.638 266 A CB -1.019 18.060 19.000 0.133 0.000 0.831 266 A HN 0.763 nan 8.150 nan 0.000 0.450 267 Q N -0.201 119.643 119.800 0.072 0.000 2.077 267 Q HA -0.236 4.104 4.340 -0.000 0.000 0.206 267 Q C 2.155 178.190 176.000 0.059 0.000 0.989 267 Q CA 2.182 58.014 55.803 0.049 0.000 0.853 267 Q CB -0.485 28.286 28.738 0.054 0.000 0.907 267 Q HN 0.828 nan 8.270 nan 0.000 0.418 268 Q N -0.500 119.356 119.800 0.094 0.000 2.226 268 Q HA -0.109 4.231 4.340 -0.000 0.000 0.204 268 Q C 2.017 178.084 176.000 0.113 0.000 0.975 268 Q CA 1.261 57.130 55.803 0.111 0.000 0.866 268 Q CB -0.023 28.803 28.738 0.146 0.000 0.915 268 Q HN 0.244 nan 8.270 nan 0.000 0.440 269 V N 1.034 120.994 119.914 0.078 0.000 2.283 269 V HA -0.242 3.878 4.120 -0.000 0.000 0.243 269 V C 2.109 178.212 176.094 0.015 0.000 1.039 269 V CA 1.509 63.826 62.300 0.027 0.000 1.016 269 V CB -0.442 31.293 31.823 -0.147 0.000 0.650 269 V HN 0.365 nan 8.190 nan 0.000 0.449 270 I N 0.005 120.564 120.570 -0.018 0.000 2.399 270 I HA -0.293 3.877 4.170 -0.000 0.000 0.254 270 I C 2.441 178.577 176.117 0.031 0.000 1.146 270 I CA 1.636 62.932 61.300 -0.007 0.000 1.412 270 I CB -0.427 37.563 38.000 -0.016 0.000 1.076 270 I HN 0.453 nan 8.210 nan 0.000 0.432 271 E N 0.554 120.785 120.200 0.051 0.000 2.158 271 E HA -0.089 4.261 4.350 -0.000 0.000 0.191 271 E C 2.292 178.945 176.600 0.088 0.000 0.982 271 E CA 0.743 57.181 56.400 0.062 0.000 0.823 271 E CB 0.121 29.860 29.700 0.064 0.000 0.766 271 E HN 0.483 nan 8.360 nan 0.000 0.468 272 L N 0.145 121.442 121.223 0.123 0.000 2.209 272 L HA 0.003 4.343 4.340 -0.000 0.000 0.207 272 L C 2.455 179.430 176.870 0.175 0.000 1.094 272 L CA 0.557 55.506 54.840 0.182 0.000 0.790 272 L CB -0.210 42.018 42.059 0.282 0.000 0.932 272 L HN 0.112 nan 8.230 nan 0.000 0.447 273 A N 0.540 123.438 122.820 0.130 0.000 1.902 273 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 273 A C 2.381 180.026 177.584 0.101 0.000 1.181 273 A CA 1.584 53.693 52.037 0.120 0.000 0.623 273 A CB -1.268 17.767 19.000 0.059 0.000 0.818 273 A HN 0.411 nan 8.150 nan 0.000 0.443 274 G N 0.619 109.464 108.800 0.074 0.000 2.719 274 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.219 274 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.219 274 G C -0.305 174.632 174.900 0.060 0.000 1.234 274 G CA 1.496 46.630 45.100 0.057 0.000 0.788 274 G HN 0.507 nan 8.290 nan 0.000 0.619 275 P HA 0.035 nan 4.420 nan 0.000 0.226 275 P C 1.395 178.732 177.300 0.060 0.000 1.146 275 P CA 0.792 63.925 63.100 0.054 0.000 0.773 275 P CB -0.077 31.657 31.700 0.057 0.000 0.772 276 L N -1.726 119.553 121.223 0.094 0.000 2.693 276 L HA 0.134 4.474 4.340 -0.000 0.000 0.235 276 L C 1.482 178.420 176.870 0.115 0.000 1.127 276 L CA 0.314 55.225 54.840 0.119 0.000 0.914 276 L CB -0.380 41.818 42.059 0.231 0.000 1.193 276 L HN -0.033 nan 8.230 nan 0.000 0.502 277 S N -1.157 114.592 115.700 0.082 0.000 2.786 277 S HA 0.028 4.498 4.470 -0.000 0.000 0.223 277 S C 1.333 175.962 174.600 0.048 0.000 0.956 277 S CA 0.063 58.302 58.200 0.065 0.000 0.961 277 S CB -0.235 62.994 63.200 0.048 0.000 0.784 277 S HN 0.378 nan 8.310 nan 0.000 0.519 278 K N 0.979 121.405 120.400 0.042 0.000 2.356 278 K HA 0.124 4.444 4.320 -0.000 0.000 0.195 278 K C 0.264 176.882 176.600 0.029 0.000 1.037 278 K CA 0.482 56.785 56.287 0.027 0.000 1.014 278 K CB 0.065 32.574 32.500 0.014 0.000 0.815 278 K HN 0.755 nan 8.250 nan 0.000 0.507 279 N N -1.402 117.325 118.700 0.044 0.000 3.038 279 N HA 0.037 4.777 4.740 -0.000 0.000 0.307 279 N C 0.128 175.683 175.510 0.076 0.000 1.441 279 N CA -0.629 52.448 53.050 0.045 0.000 0.772 279 N CB 0.377 38.875 38.487 0.018 0.000 1.651 279 N HN -0.336 nan 8.380 nan 0.000 0.593 280 D N -1.205 119.238 120.400 0.072 0.000 2.104 280 D HA -0.220 4.420 4.640 -0.000 0.000 0.194 280 D C 1.394 177.762 176.300 0.113 0.000 0.994 280 D CA 1.417 55.469 54.000 0.087 0.000 0.830 280 D CB -0.366 40.477 40.800 0.073 0.000 0.959 280 D HN 0.553 nan 8.370 nan 0.000 0.452 281 Y N 0.338 120.633 120.300 -0.009 0.000 2.096 281 Y HA -0.301 4.249 4.550 0.000 0.000 0.276 281 Y C 2.234 178.176 175.900 0.069 0.000 1.209 281 Y CA 2.580 60.678 58.100 -0.005 0.000 1.137 281 Y CB -0.566 37.868 38.460 -0.043 0.000 0.956 281 Y HN 0.072 nan 8.280 nan 0.000 0.506 282 G N -0.887 108.073 108.800 0.267 0.000 2.395 282 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.214 282 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.214 282 G C 1.557 176.518 174.900 0.102 0.000 1.177 282 G CA 0.624 45.839 45.100 0.191 0.000 0.794 282 G HN 0.347 nan 8.290 nan 0.000 0.532 283 K N -0.628 119.828 120.400 0.094 0.000 2.211 283 K HA -0.106 4.214 4.320 -0.000 0.000 0.204 283 K C 2.054 178.690 176.600 0.061 0.000 1.047 283 K CA 1.005 57.328 56.287 0.060 0.000 0.935 283 K CB -0.247 32.288 32.500 0.059 0.000 0.728 283 K HN 0.459 nan 8.250 nan 0.000 0.452 284 Y N 1.706 121.968 120.300 -0.063 0.000 2.109 284 Y HA -0.180 4.370 4.550 0.000 0.000 0.285 284 Y C 1.814 177.639 175.900 -0.124 0.000 1.131 284 Y CA 1.331 59.374 58.100 -0.096 0.000 1.121 284 Y CB -0.290 38.088 38.460 -0.137 0.000 0.987 284 Y HN -0.129 nan 8.280 nan 0.000 0.495 285 L N -0.111 121.112 121.223 0.000 0.000 2.043 285 L HA -0.301 4.039 4.340 -0.000 0.000 0.212 285 L C 2.504 179.249 176.870 -0.209 0.000 1.075 285 L CA 1.554 56.309 54.840 -0.140 0.000 0.752 285 L CB -0.923 41.106 42.059 -0.050 0.000 0.891 285 L HN 0.317 nan 8.230 nan 0.000 0.432 286 L N -0.151 121.001 121.223 -0.119 0.000 2.079 286 L HA -0.243 4.097 4.340 -0.000 0.000 0.210 286 L C 2.644 179.417 176.870 -0.161 0.000 1.081 286 L CA 1.492 56.263 54.840 -0.115 0.000 0.752 286 L CB -0.455 41.572 42.059 -0.052 0.000 0.896 286 L HN 0.281 nan 8.230 nan 0.000 0.433 287 K N -0.012 120.272 120.400 -0.193 0.000 2.365 287 K HA -0.093 4.227 4.320 -0.000 0.000 0.197 287 K C 2.158 178.583 176.600 -0.293 0.000 1.042 287 K CA 0.349 56.512 56.287 -0.206 0.000 0.987 287 K CB 0.157 32.553 32.500 -0.174 0.000 0.779 287 K HN 0.176 nan 8.250 nan 0.000 0.484 288 M N 0.967 120.310 119.600 -0.428 0.000 2.132 288 M HA -0.074 4.406 4.480 -0.000 0.000 0.263 288 M C 0.730 176.810 176.300 -0.365 0.000 1.065 288 M CA 1.224 56.253 55.300 -0.452 0.000 1.122 288 M CB 0.195 32.461 32.600 -0.558 0.000 1.365 288 M HN -0.014 nan 8.290 nan 0.000 0.411 289 V N 0.000 119.651 119.914 -0.439 0.000 2.409 289 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 289 V CA 0.000 62.054 62.300 -0.409 0.000 1.235 289 V CB 0.000 31.455 31.823 -0.613 0.000 1.184 289 V HN 0.000 nan 8.190 nan 0.000 0.556