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 1lsj_1_A DATA FIRST_RESID 12 DATA SEQUENCE KIIVKHVTVI GGGLMGAGIA QVAAATGHTV VLVDQTEDIL AKSKKGIEES DATA SEQUENCE LRKVAKKKFA ENPKAGDEFV EKTLSTIATS TDAASVVHST DLVVEAIVQN DATA SEQUENCE LKVKNELFKR LDKFAAEHTI FASNTSSLQI TSIANATTRQ DRFAGLHFFN DATA SEQUENCE PVPVMKLVEV IKTPMTSQKT FESLVDFSKA LGKHPVSCKD TPGFIVNRLL DATA SEQUENCE VPYLMEAIRL YERGDASKED IDTAMKLGAG YPMGPFELLD YVGLDTTKFI DATA SEQUENCE VDGWHEMDAE NPLHQPSPSL NKLVAENKFG KKTGEGFYKY K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 12 K HA 0.000 nan 4.320 nan 0.000 0.191 12 K C 0.000 176.597 176.600 -0.006 0.000 0.988 12 K CA 0.000 56.291 56.287 0.007 0.000 0.838 12 K CB 0.000 32.508 32.500 0.014 0.000 1.064 13 I N 4.256 124.819 120.570 -0.012 0.000 2.488 13 I HA 0.356 4.526 4.170 -0.000 0.000 0.299 13 I C 0.298 176.413 176.117 -0.002 0.000 0.984 13 I CA -0.794 60.484 61.300 -0.037 0.000 1.250 13 I CB 1.076 39.013 38.000 -0.105 0.000 1.389 13 I HN 0.388 nan 8.210 nan 0.000 0.488 14 I N 5.637 126.209 120.570 0.004 0.000 2.325 14 I HA 0.145 4.315 4.170 -0.000 0.000 0.291 14 I C 0.018 176.182 176.117 0.078 0.000 1.019 14 I CA -0.570 60.761 61.300 0.052 0.000 1.302 14 I CB 1.040 39.070 38.000 0.050 0.000 1.401 14 I HN 0.146 nan 8.210 nan 0.000 0.485 15 V N 8.714 128.702 119.914 0.124 0.000 2.434 15 V HA 0.012 4.132 4.120 -0.000 0.000 0.281 15 V C 1.403 177.657 176.094 0.268 0.000 1.005 15 V CA 0.340 62.714 62.300 0.123 0.000 1.089 15 V CB 0.114 31.907 31.823 -0.049 0.000 0.978 15 V HN 0.698 nan 8.190 nan 0.000 0.474 16 K N 2.400 122.926 120.400 0.211 0.000 2.344 16 K HA 0.143 4.463 4.320 -0.000 0.000 0.200 16 K C 0.650 177.413 176.600 0.271 0.000 1.132 16 K CA 0.376 56.796 56.287 0.221 0.000 0.935 16 K CB 0.343 32.914 32.500 0.119 0.000 1.089 16 K HN 0.809 nan 8.250 nan 0.000 0.496 17 H N 0.831 119.970 119.070 0.117 0.000 2.541 17 H HA 0.375 4.931 4.556 -0.000 0.000 0.316 17 H C -1.178 174.178 175.328 0.046 0.000 1.043 17 H CA -0.597 55.506 56.048 0.090 0.000 1.232 17 H CB 0.966 30.771 29.762 0.071 0.000 1.406 17 H HN -0.291 nan 8.280 nan 0.000 0.469 18 V N 5.046 125.210 119.914 0.416 0.000 2.483 18 V HA 0.230 4.350 4.120 -0.000 0.000 0.295 18 V C 0.006 176.256 176.094 0.260 0.000 1.035 18 V CA -0.638 61.786 62.300 0.207 0.000 0.896 18 V CB 1.824 33.707 31.823 0.100 0.000 0.986 18 V HN 0.861 nan 8.190 nan 0.000 0.447 19 T N 4.098 118.716 114.554 0.107 0.000 2.842 19 T HA 0.420 4.770 4.350 -0.000 0.000 0.308 19 T C -0.334 174.361 174.700 -0.008 0.000 1.041 19 T CA -0.281 61.858 62.100 0.064 0.000 0.964 19 T CB 1.087 69.951 68.868 -0.007 0.000 0.972 19 T HN 0.333 nan 8.240 nan 0.000 0.460 20 V N 5.541 125.448 119.914 -0.012 0.000 2.383 20 V HA 0.400 4.520 4.120 -0.000 0.000 0.275 20 V C 0.212 176.266 176.094 -0.068 0.000 1.036 20 V CA -0.675 61.598 62.300 -0.046 0.000 0.889 20 V CB 0.856 32.648 31.823 -0.053 0.000 0.985 20 V HN 0.799 nan 8.190 nan 0.000 0.459 21 I N 4.982 125.498 120.570 -0.090 0.000 2.306 21 I HA 0.704 4.874 4.170 -0.000 0.000 0.288 21 I C 0.644 176.702 176.117 -0.099 0.000 1.036 21 I CA -0.009 61.221 61.300 -0.117 0.000 1.221 21 I CB 1.129 39.016 38.000 -0.188 0.000 1.385 21 I HN 0.842 nan 8.210 nan 0.000 0.472 22 G N 3.359 112.106 108.800 -0.088 0.000 2.621 22 G HA2 0.108 4.068 3.960 -0.000 0.000 0.355 22 G HA3 0.108 4.068 3.960 -0.000 0.000 0.355 22 G C -0.031 174.826 174.900 -0.070 0.000 1.509 22 G CA -0.493 44.561 45.100 -0.077 0.000 1.000 22 G HN 0.788 nan 8.290 nan 0.000 0.646 23 G N 0.283 109.044 108.800 -0.064 0.000 3.434 23 G HA2 0.597 4.557 3.960 -0.000 0.000 0.258 23 G HA3 0.597 4.557 3.960 -0.000 0.000 0.258 23 G C 0.944 175.811 174.900 -0.054 0.000 1.128 23 G CA 0.992 46.058 45.100 -0.057 0.000 0.792 23 G HN 1.185 nan 8.290 nan 0.000 0.539 24 G N -0.123 108.642 108.800 -0.059 0.000 2.508 24 G HA2 0.336 4.296 3.960 -0.000 0.000 0.278 24 G HA3 0.336 4.296 3.960 -0.000 0.000 0.278 24 G C 1.102 175.967 174.900 -0.058 0.000 1.389 24 G CA -0.302 44.764 45.100 -0.057 0.000 1.050 24 G HN 0.158 nan 8.290 nan 0.000 0.522 25 L N -0.613 120.576 121.223 -0.057 0.000 1.997 25 L HA -0.178 4.162 4.340 -0.000 0.000 0.216 25 L C 2.790 179.623 176.870 -0.063 0.000 1.074 25 L CA 2.173 56.980 54.840 -0.054 0.000 0.763 25 L CB -0.333 41.692 42.059 -0.058 0.000 0.890 25 L HN 0.395 nan 8.230 nan 0.000 0.434 26 M N -0.796 118.761 119.600 -0.072 0.000 2.062 26 M HA -0.040 4.440 4.480 -0.000 0.000 0.259 26 M C 2.389 178.609 176.300 -0.132 0.000 1.076 26 M CA 1.757 56.999 55.300 -0.096 0.000 1.122 26 M CB -2.331 30.220 32.600 -0.083 0.000 1.312 26 M HN 0.397 nan 8.290 nan 0.000 0.412 27 G N 0.259 108.993 108.800 -0.110 0.000 2.529 27 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.219 27 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.219 27 G C 1.662 176.493 174.900 -0.114 0.000 1.177 27 G CA 1.940 46.970 45.100 -0.116 0.000 0.773 27 G HN 0.571 nan 8.290 nan 0.000 0.573 28 A N 0.703 123.471 122.820 -0.086 0.000 1.940 28 A HA 0.122 4.442 4.320 -0.000 0.000 0.219 28 A C 2.717 180.256 177.584 -0.075 0.000 1.176 28 A CA 2.248 54.244 52.037 -0.068 0.000 0.631 28 A CB -1.074 17.897 19.000 -0.049 0.000 0.814 28 A HN 0.629 nan 8.150 nan 0.000 0.446 29 G N 0.049 108.795 108.800 -0.090 0.000 2.404 29 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.215 29 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.215 29 G C 1.530 176.342 174.900 -0.146 0.000 1.174 29 G CA 1.079 46.127 45.100 -0.088 0.000 0.780 29 G HN 0.482 nan 8.290 nan 0.000 0.537 30 I N 1.526 121.942 120.570 -0.258 0.000 2.163 30 I HA -0.228 3.942 4.170 -0.000 0.000 0.243 30 I C 3.325 179.327 176.117 -0.191 0.000 1.085 30 I CA 1.090 62.157 61.300 -0.389 0.000 1.347 30 I CB -0.312 37.368 38.000 -0.534 0.000 1.044 30 I HN 0.249 nan 8.210 nan 0.000 0.408 31 A N 0.121 122.866 122.820 -0.126 0.000 1.883 31 A HA -0.309 4.011 4.320 -0.000 0.000 0.217 31 A C 2.332 179.892 177.584 -0.041 0.000 1.186 31 A CA 2.058 54.058 52.037 -0.062 0.000 0.624 31 A CB -0.819 18.149 19.000 -0.053 0.000 0.822 31 A HN 0.528 nan 8.150 nan 0.000 0.444 32 Q N -0.255 119.518 119.800 -0.045 0.000 2.030 32 Q HA -0.163 4.177 4.340 -0.000 0.000 0.204 32 Q C 1.992 177.990 176.000 -0.004 0.000 0.986 32 Q CA 2.430 58.222 55.803 -0.019 0.000 0.843 32 Q CB -0.264 28.471 28.738 -0.005 0.000 0.904 32 Q HN 0.427 nan 8.270 nan 0.000 0.420 33 V N 0.995 120.900 119.914 -0.015 0.000 2.407 33 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 33 V C 2.359 178.460 176.094 0.011 0.000 1.055 33 V CA 1.690 63.993 62.300 0.005 0.000 1.049 33 V CB -1.208 30.607 31.823 -0.012 0.000 0.662 33 V HN 0.510 nan 8.190 nan 0.000 0.455 34 A N 0.306 123.121 122.820 -0.007 0.000 1.877 34 A HA -0.079 4.241 4.320 -0.000 0.000 0.216 34 A C 2.446 180.140 177.584 0.184 0.000 1.186 34 A CA 2.067 54.133 52.037 0.048 0.000 0.620 34 A CB -0.871 18.166 19.000 0.061 0.000 0.822 34 A HN 0.563 nan 8.150 nan 0.000 0.443 35 A N -0.265 122.601 122.820 0.076 0.000 1.933 35 A HA 0.195 4.515 4.320 -0.000 0.000 0.218 35 A C 2.407 179.977 177.584 -0.024 0.000 1.175 35 A CA 1.914 53.968 52.037 0.028 0.000 0.628 35 A CB -0.885 18.099 19.000 -0.026 0.000 0.814 35 A HN 1.094 nan 8.150 nan 0.000 0.444 36 A N -0.381 122.423 122.820 -0.026 0.000 2.121 36 A HA 0.034 4.354 4.320 -0.000 0.000 0.218 36 A C 1.898 179.474 177.584 -0.013 0.000 1.154 36 A CA 1.855 53.843 52.037 -0.081 0.000 0.679 36 A CB -0.866 18.142 19.000 0.013 0.000 0.795 36 A HN 0.771 nan 8.150 nan 0.000 0.458 37 T N -4.930 109.663 114.554 0.065 0.000 3.243 37 T HA 0.463 4.813 4.350 -0.000 0.000 0.264 37 T C 1.131 175.803 174.700 -0.047 0.000 1.000 37 T CA 0.793 62.935 62.100 0.070 0.000 0.901 37 T CB -0.041 68.920 68.868 0.154 0.000 1.083 37 T HN 1.540 nan 8.240 nan 0.000 0.559 38 G N 1.325 110.083 108.800 -0.071 0.000 2.179 38 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.260 38 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.260 38 G C -0.125 174.659 174.900 -0.194 0.000 0.977 38 G CA 0.065 45.073 45.100 -0.153 0.000 0.641 38 G HN 0.759 nan 8.290 nan 0.000 0.533 39 H N 0.689 119.775 119.070 0.026 0.000 2.629 39 H HA 0.539 5.095 4.556 -0.000 0.000 0.357 39 H C 0.523 175.851 175.328 -0.001 0.000 1.121 39 H CA 0.757 56.843 56.048 0.063 0.000 1.406 39 H CB 0.891 30.755 29.762 0.171 0.000 1.456 39 H HN 0.082 nan 8.280 nan 0.000 0.579 40 T N 3.665 118.259 114.554 0.066 0.000 2.729 40 T HA 0.326 4.676 4.350 -0.000 0.000 0.296 40 T C -0.178 174.422 174.700 -0.167 0.000 0.928 40 T CA -0.559 61.479 62.100 -0.102 0.000 1.045 40 T CB -0.084 68.663 68.868 -0.201 0.000 0.902 40 T HN 0.213 nan 8.240 nan 0.000 0.500 41 V N 4.048 123.892 119.914 -0.116 0.000 2.667 41 V HA 0.612 4.732 4.120 -0.000 0.000 0.308 41 V C -0.195 175.858 176.094 -0.068 0.000 1.048 41 V CA -0.814 61.451 62.300 -0.058 0.000 0.928 41 V CB 2.186 34.010 31.823 0.001 0.000 1.004 41 V HN 0.583 nan 8.190 nan 0.000 0.444 42 V N 4.548 124.475 119.914 0.021 0.000 2.419 42 V HA 0.363 4.483 4.120 -0.000 0.000 0.287 42 V C -0.572 175.531 176.094 0.016 0.000 1.017 42 V CA -0.390 61.932 62.300 0.036 0.000 0.844 42 V CB 1.493 33.394 31.823 0.131 0.000 1.011 42 V HN 0.674 nan 8.190 nan 0.000 0.429 43 L N 6.827 128.042 121.223 -0.013 0.000 2.326 43 L HA 0.705 5.045 4.340 -0.000 0.000 0.278 43 L C -0.366 176.481 176.870 -0.038 0.000 1.092 43 L CA 0.431 55.253 54.840 -0.030 0.000 0.810 43 L CB 1.533 43.570 42.059 -0.036 0.000 1.153 43 L HN 0.431 nan 8.230 nan 0.000 0.439 44 V N 4.727 124.608 119.914 -0.055 0.000 2.588 44 V HA 0.648 4.768 4.120 -0.000 0.000 0.304 44 V C -0.623 175.427 176.094 -0.074 0.000 1.042 44 V CA -0.683 61.577 62.300 -0.067 0.000 0.877 44 V CB 1.713 33.483 31.823 -0.089 0.000 0.996 44 V HN 0.833 nan 8.190 nan 0.000 0.425 45 D N 1.220 121.579 120.400 -0.069 0.000 2.643 45 D HA 0.285 4.924 4.640 -0.000 0.000 0.283 45 D C 0.373 176.635 176.300 -0.064 0.000 1.242 45 D CA -0.473 53.487 54.000 -0.068 0.000 0.863 45 D CB 2.366 43.131 40.800 -0.057 0.000 1.382 45 D HN 0.496 nan 8.370 nan 0.000 0.444 46 Q N -0.541 119.223 119.800 -0.060 0.000 2.167 46 Q HA 0.038 4.378 4.340 -0.000 0.000 0.202 46 Q C 0.316 176.289 176.000 -0.045 0.000 0.970 46 Q CA 1.013 56.783 55.803 -0.054 0.000 0.855 46 Q CB 0.221 28.928 28.738 -0.051 0.000 0.911 46 Q HN 0.302 nan 8.270 nan 0.000 0.438 47 T N -0.669 113.861 114.554 -0.040 0.000 2.907 47 T HA 0.177 4.527 4.350 -0.000 0.000 0.290 47 T C 0.298 174.979 174.700 -0.032 0.000 1.066 47 T CA -0.726 61.355 62.100 -0.033 0.000 1.012 47 T CB 1.883 70.734 68.868 -0.029 0.000 1.184 47 T HN 0.039 nan 8.240 nan 0.000 0.522 48 E N 0.338 120.522 120.200 -0.027 0.000 2.216 48 E HA -0.083 4.267 4.350 -0.000 0.000 0.192 48 E C 0.906 177.492 176.600 -0.023 0.000 0.988 48 E CA 0.657 57.043 56.400 -0.025 0.000 0.834 48 E CB 0.140 29.827 29.700 -0.021 0.000 0.772 48 E HN 0.481 nan 8.360 nan 0.000 0.479 49 D N 1.098 121.485 120.400 -0.022 0.000 2.149 49 D HA -0.107 4.533 4.640 -0.000 0.000 0.201 49 D C 2.018 178.304 176.300 -0.022 0.000 0.972 49 D CA 0.679 54.667 54.000 -0.020 0.000 0.835 49 D CB 0.062 40.851 40.800 -0.018 0.000 0.966 49 D HN 0.122 nan 8.370 nan 0.000 0.476 50 I N 1.132 121.686 120.570 -0.026 0.000 2.142 50 I HA -0.208 3.962 4.170 -0.000 0.000 0.240 50 I C 2.651 178.750 176.117 -0.030 0.000 1.078 50 I CA 0.799 62.081 61.300 -0.029 0.000 1.343 50 I CB -1.075 36.904 38.000 -0.035 0.000 1.046 50 I HN 0.043 nan 8.210 nan 0.000 0.405 51 L N 0.732 121.936 121.223 -0.031 0.000 1.994 51 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 51 L C 2.876 179.730 176.870 -0.026 0.000 1.071 51 L CA 1.605 56.426 54.840 -0.031 0.000 0.745 51 L CB -0.771 41.269 42.059 -0.031 0.000 0.892 51 L HN 0.203 nan 8.230 nan 0.000 0.431 52 A N -0.063 122.743 122.820 -0.023 0.000 1.908 52 A HA -0.280 4.040 4.320 -0.000 0.000 0.218 52 A C 2.396 179.969 177.584 -0.018 0.000 1.181 52 A CA 2.157 54.183 52.037 -0.019 0.000 0.627 52 A CB -0.507 18.483 19.000 -0.017 0.000 0.818 52 A HN 0.366 nan 8.150 nan 0.000 0.445 53 K N -0.355 120.034 120.400 -0.019 0.000 2.057 53 K HA -0.097 4.223 4.320 -0.000 0.000 0.206 53 K C 2.208 178.796 176.600 -0.018 0.000 1.050 53 K CA 1.518 57.794 56.287 -0.017 0.000 0.935 53 K CB -0.189 32.300 32.500 -0.018 0.000 0.715 53 K HN 0.420 nan 8.250 nan 0.000 0.439 54 S N 0.974 116.660 115.700 -0.023 0.000 2.368 54 S HA -0.143 4.327 4.470 -0.000 0.000 0.225 54 S C 1.796 176.383 174.600 -0.022 0.000 1.030 54 S CA 1.411 59.595 58.200 -0.026 0.000 0.999 54 S CB -0.151 63.029 63.200 -0.033 0.000 0.844 54 S HN 0.345 nan 8.310 nan 0.000 0.459 55 K N 1.280 121.667 120.400 -0.022 0.000 2.148 55 K HA -0.038 4.282 4.320 -0.000 0.000 0.204 55 K C 2.175 178.768 176.600 -0.013 0.000 1.050 55 K CA 1.054 57.329 56.287 -0.019 0.000 0.942 55 K CB -0.055 32.432 32.500 -0.021 0.000 0.724 55 K HN 0.158 nan 8.250 nan 0.000 0.446 56 K N -0.271 120.123 120.400 -0.011 0.000 2.057 56 K HA -0.106 4.213 4.320 -0.000 0.000 0.207 56 K C 2.012 178.611 176.600 -0.001 0.000 1.049 56 K CA 1.548 57.831 56.287 -0.006 0.000 0.931 56 K CB -0.292 32.204 32.500 -0.006 0.000 0.714 56 K HN 0.300 nan 8.250 nan 0.000 0.440 57 G N 1.665 110.463 108.800 -0.005 0.000 2.442 57 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.219 57 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.219 57 G C 1.414 176.317 174.900 0.005 0.000 1.141 57 G CA 0.740 45.839 45.100 -0.001 0.000 0.763 57 G HN 0.180 nan 8.290 nan 0.000 0.554 58 I N 1.196 121.766 120.570 0.001 0.000 2.179 58 I HA -0.149 4.021 4.170 -0.000 0.000 0.242 58 I C 2.515 178.646 176.117 0.022 0.000 1.088 58 I CA 1.643 62.948 61.300 0.007 0.000 1.357 58 I CB -1.260 36.737 38.000 -0.005 0.000 1.051 58 I HN 0.404 nan 8.210 nan 0.000 0.409 59 E N 1.407 121.616 120.200 0.016 0.000 2.058 59 E HA -0.245 4.105 4.350 -0.000 0.000 0.194 59 E C 2.031 178.652 176.600 0.035 0.000 0.997 59 E CA 1.676 58.090 56.400 0.024 0.000 0.801 59 E CB 0.012 29.719 29.700 0.011 0.000 0.746 59 E HN 0.519 nan 8.360 nan 0.000 0.450 60 E N 0.159 120.374 120.200 0.025 0.000 2.058 60 E HA -0.203 4.147 4.350 -0.000 0.000 0.194 60 E C 2.238 178.861 176.600 0.038 0.000 0.997 60 E CA 1.246 57.663 56.400 0.027 0.000 0.801 60 E CB -0.244 29.468 29.700 0.019 0.000 0.746 60 E HN 0.159 nan 8.360 nan 0.000 0.450 61 S N 0.604 116.327 115.700 0.039 0.000 2.370 61 S HA -0.131 4.339 4.470 -0.000 0.000 0.226 61 S C 2.027 176.671 174.600 0.074 0.000 1.033 61 S CA 0.862 59.092 58.200 0.049 0.000 1.011 61 S CB -0.181 63.045 63.200 0.044 0.000 0.852 61 S HN 0.160 nan 8.310 nan 0.000 0.457 62 L N 0.651 121.931 121.223 0.095 0.000 2.083 62 L HA -0.036 4.304 4.340 -0.000 0.000 0.209 62 L C 2.924 179.882 176.870 0.147 0.000 1.083 62 L CA 1.276 56.217 54.840 0.167 0.000 0.752 62 L CB -0.394 41.775 42.059 0.183 0.000 0.899 62 L HN 0.268 nan 8.230 nan 0.000 0.433 63 R N -0.134 120.423 120.500 0.094 0.000 2.115 63 R HA -0.173 4.167 4.340 -0.000 0.000 0.230 63 R C 2.279 178.608 176.300 0.049 0.000 1.111 63 R CA 1.041 57.182 56.100 0.067 0.000 0.976 63 R CB -0.172 30.156 30.300 0.046 0.000 0.870 63 R HN 0.266 nan 8.270 nan 0.000 0.445 64 K N 0.735 121.163 120.400 0.047 0.000 2.097 64 K HA -0.096 4.224 4.320 -0.000 0.000 0.205 64 K C 1.875 178.492 176.600 0.029 0.000 1.050 64 K CA 0.986 57.294 56.287 0.035 0.000 0.938 64 K CB 0.152 32.674 32.500 0.036 0.000 0.718 64 K HN -0.020 nan 8.250 nan 0.000 0.442 65 V N 1.188 121.124 119.914 0.037 0.000 2.307 65 V HA -0.231 3.889 4.120 -0.000 0.000 0.245 65 V C 2.379 178.453 176.094 -0.034 0.000 1.045 65 V CA 1.857 64.161 62.300 0.006 0.000 1.024 65 V CB -0.614 31.231 31.823 0.035 0.000 0.651 65 V HN 0.483 nan 8.190 nan 0.000 0.449 66 A N 0.047 122.854 122.820 -0.021 0.000 1.859 66 A HA -0.287 4.033 4.320 -0.000 0.000 0.218 66 A C 2.266 179.903 177.584 0.089 0.000 1.209 66 A CA 2.204 54.253 52.037 0.020 0.000 0.639 66 A CB -0.624 18.378 19.000 0.003 0.000 0.835 66 A HN 0.410 nan 8.150 nan 0.000 0.450 67 K N 0.125 120.553 120.400 0.047 0.000 2.113 67 K HA -0.125 4.194 4.320 -0.000 0.000 0.208 67 K C 1.158 177.769 176.600 0.019 0.000 1.047 67 K CA 1.618 57.929 56.287 0.040 0.000 0.928 67 K CB -0.357 32.159 32.500 0.026 0.000 0.716 67 K HN 0.567 nan 8.250 nan 0.000 0.446 68 K N 0.628 121.028 120.400 -0.001 0.000 2.745 68 K HA 0.054 4.374 4.320 -0.000 0.000 0.223 68 K C 1.206 177.762 176.600 -0.073 0.000 1.057 68 K CA 0.107 56.377 56.287 -0.027 0.000 1.217 68 K CB 0.385 32.873 32.500 -0.019 0.000 0.993 68 K HN 0.058 nan 8.250 nan 0.000 0.478 69 K N -0.745 119.596 120.400 -0.098 0.000 3.055 69 K HA 0.109 4.429 4.320 -0.000 0.000 0.190 69 K C -0.200 176.168 176.600 -0.388 0.000 1.786 69 K CA -0.019 56.106 56.287 -0.270 0.000 1.423 69 K CB 0.426 32.705 32.500 -0.369 0.000 2.075 69 K HN 0.005 nan 8.250 nan 0.000 0.629 70 F N 1.529 121.403 119.950 -0.126 0.000 2.837 70 F HA 0.387 4.914 4.527 0.000 0.000 0.298 70 F C 1.208 176.975 175.800 -0.055 0.000 1.161 70 F CA 0.002 57.949 58.000 -0.088 0.000 1.353 70 F CB 0.980 39.922 39.000 -0.096 0.000 0.951 70 F HN 0.131 nan 8.300 nan 0.000 0.508 71 A N -0.356 122.499 122.820 0.059 0.000 2.186 71 A HA -0.127 4.193 4.320 -0.000 0.000 0.219 71 A C 1.905 179.511 177.584 0.037 0.000 1.159 71 A CA 1.429 53.490 52.037 0.039 0.000 0.680 71 A CB -0.265 18.738 19.000 0.005 0.000 0.787 71 A HN 0.246 nan 8.150 nan 0.000 0.467 72 E N -0.508 119.716 120.200 0.040 0.000 2.476 72 E HA 0.076 4.426 4.350 -0.000 0.000 0.196 72 E C -0.215 176.421 176.600 0.061 0.000 1.029 72 E CA 0.012 56.432 56.400 0.034 0.000 0.896 72 E CB 0.143 29.848 29.700 0.009 0.000 1.012 72 E HN 0.544 nan 8.360 nan 0.000 0.475 73 N N 0.546 119.306 118.700 0.099 0.000 3.409 73 N HA 0.015 4.755 4.740 -0.000 0.000 0.169 73 N C -2.339 173.229 175.510 0.097 0.000 1.443 73 N CA -0.611 52.497 53.050 0.098 0.000 0.933 73 N CB 0.873 39.434 38.487 0.123 0.000 1.669 73 N HN -0.203 nan 8.380 nan 0.000 0.640 74 P HA -0.214 nan 4.420 nan 0.000 0.218 74 P C 1.317 178.606 177.300 -0.019 0.000 1.146 74 P CA 0.905 64.021 63.100 0.026 0.000 0.820 74 P CB 0.500 32.212 31.700 0.020 0.000 0.778 75 K N 0.550 120.946 120.400 -0.007 0.000 2.103 75 K HA -0.121 4.199 4.320 -0.000 0.000 0.207 75 K C 2.027 178.587 176.600 -0.068 0.000 1.048 75 K CA 1.696 57.968 56.287 -0.025 0.000 0.930 75 K CB -0.807 31.691 32.500 -0.004 0.000 0.716 75 K HN 0.063 nan 8.250 nan 0.000 0.444 76 A N 0.283 123.056 122.820 -0.078 0.000 1.854 76 A HA -0.006 4.314 4.320 -0.000 0.000 0.214 76 A C 2.463 179.693 177.584 -0.591 0.000 1.192 76 A CA 1.825 53.738 52.037 -0.206 0.000 0.611 76 A CB -1.248 17.762 19.000 0.017 0.000 0.832 76 A HN 0.427 nan 8.150 nan 0.000 0.442 77 G N -0.044 108.347 108.800 -0.682 0.000 2.507 77 G HA2 -0.315 3.644 3.960 -0.000 0.000 0.221 77 G HA3 -0.315 3.644 3.960 -0.000 0.000 0.221 77 G C 1.074 175.804 174.900 -0.284 0.000 1.119 77 G CA 1.492 46.168 45.100 -0.707 0.000 0.751 77 G HN 0.469 nan 8.290 nan 0.000 0.574 78 D N 0.412 120.711 120.400 -0.168 0.000 2.117 78 D HA -0.019 4.621 4.640 -0.000 0.000 0.198 78 D C 2.500 178.759 176.300 -0.068 0.000 0.982 78 D CA 0.875 54.830 54.000 -0.076 0.000 0.828 78 D CB -0.237 40.532 40.800 -0.052 0.000 0.967 78 D HN 0.476 nan 8.370 nan 0.000 0.464 79 E N -0.166 119.973 120.200 -0.101 0.000 2.051 79 E HA -0.163 4.187 4.350 -0.000 0.000 0.192 79 E C 1.939 178.498 176.600 -0.068 0.000 0.991 79 E CA 0.482 56.835 56.400 -0.077 0.000 0.799 79 E CB -0.254 29.402 29.700 -0.075 0.000 0.748 79 E HN 0.234 nan 8.360 nan 0.000 0.449 80 F N 1.715 121.497 119.950 -0.280 0.000 2.065 80 F HA -0.281 4.246 4.527 -0.000 0.000 0.298 80 F C 2.117 177.841 175.800 -0.126 0.000 1.112 80 F CA 1.467 59.331 58.000 -0.226 0.000 1.212 80 F CB -0.398 38.355 39.000 -0.411 0.000 0.975 80 F HN -0.203 nan 8.300 nan 0.000 0.476 81 V N 0.080 120.097 119.914 0.172 0.000 2.407 81 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 81 V C 2.284 178.350 176.094 -0.047 0.000 1.055 81 V CA 2.106 64.461 62.300 0.091 0.000 1.049 81 V CB -0.792 31.107 31.823 0.127 0.000 0.662 81 V HN 0.351 nan 8.190 nan 0.000 0.455 82 E N 0.687 120.853 120.200 -0.056 0.000 2.112 82 E HA -0.141 4.208 4.350 -0.000 0.000 0.190 82 E C 2.203 178.748 176.600 -0.092 0.000 0.979 82 E CA 1.236 57.599 56.400 -0.062 0.000 0.814 82 E CB -0.247 29.425 29.700 -0.047 0.000 0.762 82 E HN 0.534 nan 8.360 nan 0.000 0.460 83 K N -0.475 119.851 120.400 -0.123 0.000 2.002 83 K HA -0.133 4.187 4.320 -0.000 0.000 0.209 83 K C 1.951 178.447 176.600 -0.173 0.000 1.048 83 K CA 1.945 58.149 56.287 -0.138 0.000 0.930 83 K CB -0.386 32.024 32.500 -0.151 0.000 0.714 83 K HN 0.114 nan 8.250 nan 0.000 0.438 84 T N 1.714 116.104 114.554 -0.274 0.000 2.720 84 T HA -0.142 4.208 4.350 -0.000 0.000 0.268 84 T C 1.702 176.309 174.700 -0.154 0.000 1.037 84 T CA 1.164 63.101 62.100 -0.273 0.000 1.144 84 T CB -0.133 68.464 68.868 -0.452 0.000 0.864 84 T HN 0.099 nan 8.240 nan 0.000 0.444 85 L N 1.607 122.756 121.223 -0.123 0.000 2.093 85 L HA -0.027 4.313 4.340 -0.000 0.000 0.208 85 L C 2.703 179.534 176.870 -0.065 0.000 1.085 85 L CA 1.565 56.361 54.840 -0.074 0.000 0.755 85 L CB -0.735 41.293 42.059 -0.052 0.000 0.904 85 L HN 0.340 nan 8.230 nan 0.000 0.435 86 S N -2.217 113.441 115.700 -0.071 0.000 2.423 86 S HA -0.160 4.310 4.470 -0.000 0.000 0.231 86 S C 1.771 176.334 174.600 -0.062 0.000 1.014 86 S CA 1.216 59.381 58.200 -0.059 0.000 0.965 86 S CB -1.205 61.961 63.200 -0.058 0.000 0.785 86 S HN 0.590 nan 8.310 nan 0.000 0.495 87 T N -0.446 114.064 114.554 -0.073 0.000 3.194 87 T HA 0.332 4.681 4.350 -0.000 0.000 0.251 87 T C 0.578 175.236 174.700 -0.070 0.000 1.132 87 T CA -0.192 61.864 62.100 -0.074 0.000 1.028 87 T CB -0.543 68.280 68.868 -0.075 0.000 0.976 87 T HN 0.333 nan 8.240 nan 0.000 0.535 88 I N 2.552 123.086 120.570 -0.060 0.000 2.448 88 I HA 0.490 4.660 4.170 -0.000 0.000 0.284 88 I C 1.021 177.111 176.117 -0.044 0.000 1.135 88 I CA -1.161 60.109 61.300 -0.050 0.000 1.207 88 I CB -0.895 37.080 38.000 -0.042 0.000 1.548 88 I HN 0.276 nan 8.210 nan 0.000 0.543 89 A N 4.300 127.090 122.820 -0.049 0.000 2.366 89 A HA 0.601 4.921 4.320 -0.000 0.000 0.250 89 A C 0.645 178.214 177.584 -0.025 0.000 1.099 89 A CA 0.082 52.099 52.037 -0.035 0.000 0.794 89 A CB 0.305 19.285 19.000 -0.033 0.000 1.056 89 A HN 0.652 nan 8.150 nan 0.000 0.499 90 T N -2.225 112.318 114.554 -0.019 0.000 2.916 90 T HA 0.755 5.105 4.350 -0.000 0.000 0.305 90 T C -0.610 174.079 174.700 -0.018 0.000 1.119 90 T CA -0.407 61.681 62.100 -0.020 0.000 1.008 90 T CB 1.513 70.366 68.868 -0.025 0.000 1.129 90 T HN 0.929 nan 8.240 nan 0.000 0.480 91 S N 0.198 115.884 115.700 -0.025 0.000 2.565 91 S HA 0.568 5.038 4.470 -0.000 0.000 0.269 91 S C 0.902 175.474 174.600 -0.046 0.000 1.153 91 S CA -0.405 57.777 58.200 -0.030 0.000 0.835 91 S CB 1.876 65.061 63.200 -0.024 0.000 1.122 91 S HN 1.078 nan 8.310 nan 0.000 0.462 92 T N -2.445 112.078 114.554 -0.051 0.000 3.037 92 T HA 0.184 4.533 4.350 -0.000 0.000 0.251 92 T C -0.022 174.628 174.700 -0.084 0.000 1.079 92 T CA 0.410 62.473 62.100 -0.062 0.000 1.067 92 T CB -0.076 68.761 68.868 -0.052 0.000 0.948 92 T HN 0.455 nan 8.240 nan 0.000 0.496 93 D N 0.810 121.153 120.400 -0.094 0.000 2.462 93 D HA 0.636 5.276 4.640 -0.000 0.000 0.245 93 D C 1.075 177.277 176.300 -0.163 0.000 1.122 93 D CA -0.423 53.495 54.000 -0.137 0.000 0.864 93 D CB 1.488 42.207 40.800 -0.136 0.000 1.098 93 D HN 0.113 nan 8.370 nan 0.000 0.541 94 A N 3.608 126.317 122.820 -0.185 0.000 1.978 94 A HA -0.073 4.247 4.320 -0.000 0.000 0.220 94 A C 2.086 179.529 177.584 -0.235 0.000 1.170 94 A CA 1.797 53.724 52.037 -0.184 0.000 0.636 94 A CB -0.452 18.423 19.000 -0.207 0.000 0.810 94 A HN 0.638 nan 8.150 nan 0.000 0.448 95 A N 0.404 122.983 122.820 -0.402 0.000 2.084 95 A HA -0.116 4.204 4.320 -0.000 0.000 0.221 95 A C 2.364 179.682 177.584 -0.442 0.000 1.161 95 A CA 2.172 53.755 52.037 -0.757 0.000 0.653 95 A CB -0.864 17.213 19.000 -1.539 0.000 0.802 95 A HN 1.070 nan 8.150 nan 0.000 0.457 96 S N -0.788 114.779 115.700 -0.221 0.000 2.489 96 S HA 0.034 4.504 4.470 -0.000 0.000 0.228 96 S C 1.281 175.898 174.600 0.028 0.000 0.995 96 S CA 1.094 59.265 58.200 -0.048 0.000 0.934 96 S CB -0.342 62.835 63.200 -0.038 0.000 0.771 96 S HN 1.120 nan 8.310 nan 0.000 0.522 97 V N -1.217 118.702 119.914 0.007 0.000 3.548 97 V HA 0.335 4.455 4.120 -0.000 0.000 0.279 97 V C 1.858 177.951 176.094 -0.002 0.000 1.446 97 V CA 0.267 62.591 62.300 0.041 0.000 1.023 97 V CB -0.282 31.580 31.823 0.065 0.000 0.820 97 V HN 0.369 nan 8.190 nan 0.000 0.438 98 V N -1.431 118.490 119.914 0.012 0.000 2.759 98 V HA -0.182 3.938 4.120 -0.000 0.000 0.256 98 V C 2.484 178.621 176.094 0.072 0.000 1.080 98 V CA 2.483 64.795 62.300 0.020 0.000 1.101 98 V CB -1.746 30.130 31.823 0.087 0.000 0.698 98 V HN 0.671 nan 8.190 nan 0.000 0.477 99 H N 2.331 121.435 119.070 0.057 0.000 2.489 99 H HA -0.040 4.516 4.556 -0.000 0.000 0.293 99 H C 1.956 177.287 175.328 0.005 0.000 1.066 99 H CA 1.559 57.641 56.048 0.057 0.000 1.305 99 H CB -0.036 29.786 29.762 0.099 0.000 1.386 99 H HN 0.739 nan 8.280 nan 0.000 0.551 100 S N -2.212 113.461 115.700 -0.046 0.000 2.730 100 S HA 0.156 4.626 4.470 -0.000 0.000 0.244 100 S C 0.569 175.060 174.600 -0.183 0.000 1.022 100 S CA -0.281 57.870 58.200 -0.081 0.000 1.014 100 S CB 0.324 63.545 63.200 0.035 0.000 0.963 100 S HN 0.201 nan 8.310 nan 0.000 0.540 101 T N 1.257 115.611 114.554 -0.334 0.000 2.928 101 T HA 0.350 4.700 4.350 -0.000 0.000 0.284 101 T C 0.121 174.712 174.700 -0.183 0.000 1.008 101 T CA -0.386 61.398 62.100 -0.526 0.000 1.057 101 T CB 1.073 69.587 68.868 -0.590 0.000 1.018 101 T HN 0.057 nan 8.240 nan 0.000 0.493 102 D N 1.456 121.839 120.400 -0.028 0.000 2.301 102 D HA 0.175 4.815 4.640 -0.000 0.000 0.206 102 D C 0.120 176.404 176.300 -0.026 0.000 0.979 102 D CA 0.423 54.482 54.000 0.098 0.000 0.874 102 D CB 0.368 41.264 40.800 0.160 0.000 0.968 102 D HN 0.245 nan 8.370 nan 0.000 0.510 103 L N 0.227 121.403 121.223 -0.078 0.000 2.472 103 L HA 0.398 4.738 4.340 -0.000 0.000 0.260 103 L C -1.727 175.105 176.870 -0.064 0.000 0.963 103 L CA -0.800 53.976 54.840 -0.106 0.000 0.829 103 L CB 2.543 44.418 42.059 -0.306 0.000 1.348 103 L HN -0.343 nan 8.230 nan 0.000 0.408 104 V N 4.882 124.792 119.914 -0.006 0.000 2.409 104 V HA 0.571 4.691 4.120 -0.000 0.000 0.291 104 V C -0.704 175.374 176.094 -0.027 0.000 1.020 104 V CA -0.605 61.671 62.300 -0.040 0.000 0.848 104 V CB 1.816 33.557 31.823 -0.136 0.000 0.990 104 V HN 0.519 nan 8.190 nan 0.000 0.430 105 V N 4.714 124.615 119.914 -0.022 0.000 2.334 105 V HA 0.394 4.514 4.120 -0.000 0.000 0.281 105 V C 0.126 176.233 176.094 0.021 0.000 1.016 105 V CA -0.544 61.771 62.300 0.025 0.000 0.832 105 V CB 1.568 33.411 31.823 0.034 0.000 0.999 105 V HN 0.871 nan 8.190 nan 0.000 0.439 106 E N 4.418 124.678 120.200 0.099 0.000 2.227 106 E HA 0.627 4.977 4.350 -0.000 0.000 0.282 106 E C -0.392 176.249 176.600 0.069 0.000 1.015 106 E CA -0.424 56.011 56.400 0.057 0.000 0.823 106 E CB 1.892 31.678 29.700 0.143 0.000 1.081 106 E HN 0.713 nan 8.360 nan 0.000 0.396 107 A N 6.663 129.484 122.820 0.002 0.000 3.410 107 A HA 0.311 4.631 4.320 -0.000 0.000 0.276 107 A C -0.084 177.484 177.584 -0.027 0.000 0.995 107 A CA -0.568 51.471 52.037 0.004 0.000 0.934 107 A CB -0.529 18.454 19.000 -0.028 0.000 1.191 107 A HN 0.612 nan 8.150 nan 0.000 0.511 108 I N -2.744 117.812 120.570 -0.024 0.000 3.709 108 I HA 0.729 4.899 4.170 -0.000 0.000 0.274 108 I C 0.294 176.389 176.117 -0.037 0.000 1.240 108 I CA -1.313 59.958 61.300 -0.047 0.000 1.076 108 I CB 0.983 38.939 38.000 -0.074 0.000 1.389 108 I HN -0.058 nan 8.210 nan 0.000 0.529 109 V N 2.936 122.819 119.914 -0.052 0.000 2.617 109 V HA -0.038 4.082 4.120 -0.000 0.000 0.304 109 V C 0.627 176.705 176.094 -0.027 0.000 1.040 109 V CA 0.105 62.367 62.300 -0.062 0.000 1.149 109 V CB 0.254 32.038 31.823 -0.065 0.000 0.914 109 V HN 0.721 nan 8.190 nan 0.000 0.487 110 Q N 5.481 125.251 119.800 -0.049 0.000 2.912 110 Q HA 0.063 4.403 4.340 -0.000 0.000 0.231 110 Q C -0.098 175.962 176.000 0.100 0.000 1.304 110 Q CA 0.402 56.233 55.803 0.048 0.000 0.894 110 Q CB -0.856 27.910 28.738 0.047 0.000 1.757 110 Q HN 0.676 nan 8.270 nan 0.000 0.521 111 N N 1.672 120.417 118.700 0.074 0.000 2.531 111 N HA 0.044 4.783 4.740 -0.000 0.000 0.268 111 N C 0.488 176.045 175.510 0.078 0.000 1.023 111 N CA -0.279 52.816 53.050 0.075 0.000 0.896 111 N CB 1.091 39.600 38.487 0.038 0.000 1.233 111 N HN 0.196 nan 8.380 nan 0.000 0.512 112 L N 5.056 126.332 121.223 0.088 0.000 2.051 112 L HA -0.141 4.199 4.340 -0.000 0.000 0.214 112 L C 2.208 179.122 176.870 0.073 0.000 1.076 112 L CA 2.021 56.912 54.840 0.085 0.000 0.758 112 L CB -0.432 41.668 42.059 0.067 0.000 0.890 112 L HN 0.644 nan 8.230 nan 0.000 0.433 113 K N -1.137 119.296 120.400 0.054 0.000 2.002 113 K HA -0.151 4.168 4.320 -0.000 0.000 0.209 113 K C 1.909 178.533 176.600 0.039 0.000 1.048 113 K CA 2.043 58.355 56.287 0.043 0.000 0.930 113 K CB -0.208 32.311 32.500 0.031 0.000 0.714 113 K HN 0.294 nan 8.250 nan 0.000 0.438 114 V N 1.783 121.714 119.914 0.029 0.000 2.407 114 V HA -0.243 3.877 4.120 -0.000 0.000 0.248 114 V C 2.210 178.305 176.094 0.001 0.000 1.055 114 V CA 1.853 64.156 62.300 0.005 0.000 1.049 114 V CB -0.405 31.413 31.823 -0.009 0.000 0.662 114 V HN 0.360 nan 8.190 nan 0.000 0.455 115 K N 0.083 120.510 120.400 0.044 0.000 2.025 115 K HA -0.142 4.178 4.320 -0.000 0.000 0.207 115 K C 2.082 178.783 176.600 0.168 0.000 1.049 115 K CA 1.547 57.886 56.287 0.085 0.000 0.933 115 K CB -0.291 32.333 32.500 0.207 0.000 0.714 115 K HN 0.429 nan 8.250 nan 0.000 0.438 116 N N 1.131 119.930 118.700 0.164 0.000 2.166 116 N HA -0.183 4.557 4.740 -0.000 0.000 0.186 116 N C 1.666 177.255 175.510 0.131 0.000 1.019 116 N CA 1.048 54.201 53.050 0.172 0.000 0.856 116 N CB -0.090 38.456 38.487 0.098 0.000 0.993 116 N HN 0.319 nan 8.380 nan 0.000 0.426 117 E N 0.462 120.703 120.200 0.068 0.000 2.110 117 E HA -0.147 4.202 4.350 -0.000 0.000 0.193 117 E C 1.948 178.558 176.600 0.018 0.000 0.988 117 E CA 0.470 56.895 56.400 0.042 0.000 0.804 117 E CB 0.036 29.746 29.700 0.016 0.000 0.745 117 E HN 0.171 nan 8.360 nan 0.000 0.458 118 L N -0.080 121.116 121.223 -0.045 0.000 1.973 118 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 118 L C 2.006 178.792 176.870 -0.140 0.000 1.073 118 L CA 1.757 56.492 54.840 -0.175 0.000 0.746 118 L CB -0.691 41.150 42.059 -0.364 0.000 0.891 118 L HN 0.053 nan 8.230 nan 0.000 0.433 119 F N 0.477 120.441 119.950 0.024 0.000 2.269 119 F HA -0.158 4.369 4.527 -0.000 0.000 0.301 119 F C 2.558 178.481 175.800 0.205 0.000 1.082 119 F CA 1.736 59.787 58.000 0.086 0.000 1.360 119 F CB -0.708 38.433 39.000 0.235 0.000 1.041 119 F HN 0.203 nan 8.300 nan 0.000 0.512 120 K N 0.561 121.143 120.400 0.303 0.000 2.025 120 K HA -0.193 4.127 4.320 -0.000 0.000 0.207 120 K C 2.440 179.179 176.600 0.231 0.000 1.049 120 K CA 1.305 57.734 56.287 0.237 0.000 0.933 120 K CB -0.091 32.499 32.500 0.149 0.000 0.714 120 K HN 0.133 nan 8.250 nan 0.000 0.438 121 R N 0.622 121.234 120.500 0.187 0.000 2.075 121 R HA -0.038 4.302 4.340 -0.000 0.000 0.232 121 R C 2.277 178.768 176.300 0.317 0.000 1.126 121 R CA 1.111 57.343 56.100 0.221 0.000 0.963 121 R CB -0.223 30.148 30.300 0.119 0.000 0.858 121 R HN 0.219 nan 8.270 nan 0.000 0.435 122 L N 0.931 122.281 121.223 0.211 0.000 2.191 122 L HA -0.192 4.148 4.340 -0.000 0.000 0.212 122 L C 2.091 179.283 176.870 0.536 0.000 1.103 122 L CA 1.261 56.245 54.840 0.239 0.000 0.769 122 L CB -0.556 41.477 42.059 -0.043 0.000 0.908 122 L HN 0.322 nan 8.230 nan 0.000 0.438 123 D N 0.642 121.385 120.400 0.572 0.000 2.149 123 D HA -0.189 4.451 4.640 -0.000 0.000 0.198 123 D C 2.083 178.555 176.300 0.287 0.000 0.990 123 D CA 1.351 55.629 54.000 0.464 0.000 0.839 123 D CB 0.157 41.164 40.800 0.345 0.000 0.948 123 D HN 0.216 nan 8.370 nan 0.000 0.460 124 K N -1.110 119.456 120.400 0.277 0.000 2.148 124 K HA -0.083 4.237 4.320 -0.000 0.000 0.204 124 K C 1.944 178.576 176.600 0.053 0.000 1.050 124 K CA 0.753 57.110 56.287 0.118 0.000 0.942 124 K CB -0.094 32.429 32.500 0.037 0.000 0.724 124 K HN 0.215 nan 8.250 nan 0.000 0.446 125 F N 1.289 121.309 119.950 0.116 0.000 2.374 125 F HA 0.182 4.709 4.527 -0.000 0.000 0.291 125 F C 1.391 177.315 175.800 0.207 0.000 1.084 125 F CA -0.333 57.735 58.000 0.113 0.000 1.413 125 F CB -0.563 38.484 39.000 0.079 0.000 1.099 125 F HN -0.150 nan 8.300 nan 0.000 0.534 126 A N 0.987 124.045 122.820 0.397 0.000 2.577 126 A HA 0.398 4.718 4.320 -0.000 0.000 0.233 126 A C 0.744 178.390 177.584 0.103 0.000 1.076 126 A CA 0.051 52.236 52.037 0.247 0.000 0.767 126 A CB -0.461 18.720 19.000 0.302 0.000 1.017 126 A HN 0.333 nan 8.150 nan 0.000 0.511 127 A N 0.025 122.780 122.820 -0.108 0.000 2.292 127 A HA 0.441 4.761 4.320 -0.000 0.000 0.265 127 A C 1.077 178.549 177.584 -0.187 0.000 1.133 127 A CA 0.567 52.467 52.037 -0.229 0.000 0.807 127 A CB -0.038 18.712 19.000 -0.417 0.000 1.102 127 A HN 0.948 nan 8.150 nan 0.000 0.502 128 E N -0.596 119.538 120.200 -0.110 0.000 2.152 128 E HA -0.156 4.194 4.350 -0.000 0.000 0.192 128 E C 1.728 178.287 176.600 -0.068 0.000 0.983 128 E CA 1.954 58.316 56.400 -0.063 0.000 0.818 128 E CB -0.233 29.465 29.700 -0.003 0.000 0.758 128 E HN 0.830 nan 8.360 nan 0.000 0.467 129 H N -1.643 117.385 119.070 -0.070 0.000 2.448 129 H HA 0.111 4.667 4.556 -0.000 0.000 0.292 129 H C 0.193 175.472 175.328 -0.082 0.000 1.035 129 H CA 0.957 56.965 56.048 -0.067 0.000 1.349 129 H CB -0.891 28.839 29.762 -0.052 0.000 1.425 129 H HN -0.140 nan 8.280 nan 0.000 0.539 130 T N 3.164 117.317 114.554 -0.668 0.000 2.830 130 T HA 0.026 4.376 4.350 -0.000 0.000 0.282 130 T C 0.609 175.177 174.700 -0.219 0.000 1.024 130 T CA 0.576 62.440 62.100 -0.394 0.000 1.144 130 T CB 0.359 69.056 68.868 -0.284 0.000 1.035 130 T HN 0.227 nan 8.240 nan 0.000 0.507 131 I N 3.209 123.727 120.570 -0.086 0.000 2.437 131 I HA 0.427 4.596 4.170 -0.000 0.000 0.298 131 I C -0.402 175.792 176.117 0.128 0.000 0.984 131 I CA -0.840 60.413 61.300 -0.079 0.000 1.214 131 I CB 1.269 39.228 38.000 -0.069 0.000 1.365 131 I HN 0.396 nan 8.210 nan 0.000 0.469 132 F N 3.784 123.536 119.950 -0.331 0.000 2.444 132 F HA 0.692 5.219 4.527 -0.000 0.000 0.342 132 F C 0.360 175.565 175.800 -0.992 0.000 1.121 132 F CA -1.358 56.282 58.000 -0.601 0.000 0.997 132 F CB 1.557 40.071 39.000 -0.810 0.000 1.130 132 F HN 0.389 nan 8.300 nan 0.000 0.454 133 A N 1.931 124.488 122.820 -0.438 0.000 2.435 133 A HA 0.726 5.046 4.320 -0.000 0.000 0.304 133 A C -0.900 176.622 177.584 -0.103 0.000 1.064 133 A CA -0.705 51.126 52.037 -0.342 0.000 0.727 133 A CB 1.972 20.906 19.000 -0.111 0.000 1.284 133 A HN 0.583 nan 8.150 nan 0.000 0.415 134 S N 0.118 115.827 115.700 0.015 0.000 2.500 134 S HA 0.391 4.861 4.470 -0.000 0.000 0.301 134 S C 0.225 174.963 174.600 0.231 0.000 1.092 134 S CA -0.518 57.810 58.200 0.213 0.000 1.030 134 S CB 1.205 64.598 63.200 0.321 0.000 1.031 134 S HN 0.787 nan 8.310 nan 0.000 0.483 135 N N 2.917 121.767 118.700 0.250 0.000 2.322 135 N HA 0.066 4.805 4.740 -0.000 0.000 0.194 135 N C 0.619 176.349 175.510 0.367 0.000 1.126 135 N CA 0.189 53.419 53.050 0.300 0.000 0.845 135 N CB 0.198 38.821 38.487 0.226 0.000 0.976 135 N HN 0.624 nan 8.380 nan 0.000 0.475 136 T N -1.508 113.238 114.554 0.320 0.000 2.856 136 T HA 0.010 4.360 4.350 -0.000 0.000 0.329 136 T C 0.808 175.713 174.700 0.343 0.000 1.094 136 T CA 0.479 62.755 62.100 0.294 0.000 1.112 136 T CB 0.435 69.456 68.868 0.254 0.000 1.009 136 T HN 0.215 nan 8.240 nan 0.000 0.550 137 S N 0.502 116.338 115.700 0.227 0.000 2.649 137 S HA 0.132 4.602 4.470 -0.000 0.000 0.246 137 S C 1.453 176.042 174.600 -0.019 0.000 1.057 137 S CA 0.112 58.372 58.200 0.099 0.000 1.051 137 S CB 0.629 63.962 63.200 0.222 0.000 1.018 137 S HN 0.838 nan 8.310 nan 0.000 0.569 138 S N 0.653 116.387 115.700 0.057 0.000 2.629 138 S HA 0.510 4.980 4.470 -0.000 0.000 0.236 138 S C 0.013 174.624 174.600 0.019 0.000 1.010 138 S CA -0.461 57.735 58.200 -0.007 0.000 0.981 138 S CB 0.067 63.260 63.200 -0.011 0.000 0.919 138 S HN 0.223 nan 8.310 nan 0.000 0.514 139 L N 1.407 122.670 121.223 0.068 0.000 2.354 139 L HA 0.505 4.845 4.340 -0.000 0.000 0.264 139 L C -0.499 176.429 176.870 0.097 0.000 1.008 139 L CA -0.881 54.008 54.840 0.083 0.000 0.819 139 L CB 2.180 44.312 42.059 0.123 0.000 1.339 139 L HN 0.094 nan 8.230 nan 0.000 0.420 140 Q N 2.237 122.086 119.800 0.081 0.000 2.295 140 Q HA 0.199 4.539 4.340 -0.000 0.000 0.259 140 Q C 0.825 176.901 176.000 0.126 0.000 0.976 140 Q CA -0.497 55.367 55.803 0.101 0.000 0.923 140 Q CB 1.714 30.486 28.738 0.056 0.000 1.185 140 Q HN 0.494 nan 8.270 nan 0.000 0.410 141 I N 1.937 122.626 120.570 0.198 0.000 2.236 141 I HA -0.323 3.847 4.170 -0.000 0.000 0.249 141 I C 1.935 178.089 176.117 0.061 0.000 1.102 141 I CA 1.623 63.043 61.300 0.199 0.000 1.365 141 I CB -1.372 36.773 38.000 0.241 0.000 1.051 141 I HN 0.670 nan 8.210 nan 0.000 0.420 142 T N 0.905 115.483 114.554 0.041 0.000 2.684 142 T HA -0.160 4.190 4.350 -0.000 0.000 0.267 142 T C 2.149 176.798 174.700 -0.085 0.000 1.036 142 T CA 1.976 64.058 62.100 -0.031 0.000 1.148 142 T CB -0.225 68.642 68.868 -0.003 0.000 0.863 142 T HN 0.345 nan 8.240 nan 0.000 0.436 143 S N 1.099 116.775 115.700 -0.041 0.000 2.374 143 S HA -0.058 4.412 4.470 -0.000 0.000 0.227 143 S C 2.026 176.571 174.600 -0.092 0.000 1.037 143 S CA 1.103 59.277 58.200 -0.044 0.000 1.024 143 S CB -0.440 62.759 63.200 -0.001 0.000 0.861 143 S HN 0.458 nan 8.310 nan 0.000 0.456 144 I N 1.477 121.973 120.570 -0.123 0.000 2.286 144 I HA -0.115 4.054 4.170 -0.000 0.000 0.245 144 I C 2.677 178.416 176.117 -0.630 0.000 1.104 144 I CA 0.941 62.117 61.300 -0.208 0.000 1.397 144 I CB -0.504 37.457 38.000 -0.065 0.000 1.072 144 I HN 0.255 nan 8.210 nan 0.000 0.417 145 A N 0.868 123.121 122.820 -0.945 0.000 1.972 145 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 145 A C 1.804 179.079 177.584 -0.516 0.000 1.169 145 A CA 1.530 52.815 52.037 -1.254 0.000 0.635 145 A CB -0.583 17.953 19.000 -0.773 0.000 0.810 145 A HN 0.396 nan 8.150 nan 0.000 0.446 146 N N 0.108 118.632 118.700 -0.294 0.000 2.515 146 N HA 0.118 4.858 4.740 -0.000 0.000 0.191 146 N C 1.201 176.653 175.510 -0.096 0.000 1.182 146 N CA 0.838 53.799 53.050 -0.148 0.000 0.879 146 N CB -0.025 38.406 38.487 -0.094 0.000 0.984 146 N HN 0.514 nan 8.380 nan 0.000 0.453 147 A N -0.352 122.402 122.820 -0.111 0.000 2.195 147 A HA 0.052 4.372 4.320 -0.000 0.000 0.210 147 A C 1.368 178.975 177.584 0.038 0.000 1.165 147 A CA 0.557 52.589 52.037 -0.007 0.000 0.806 147 A CB -0.000 19.028 19.000 0.047 0.000 0.847 147 A HN 0.336 nan 8.150 nan 0.000 0.482 148 T N -3.699 110.854 114.554 -0.000 0.000 2.870 148 T HA 0.488 4.838 4.350 -0.000 0.000 0.277 148 T C 0.289 174.994 174.700 0.008 0.000 1.000 148 T CA 0.367 62.504 62.100 0.062 0.000 0.982 148 T CB 1.351 70.301 68.868 0.137 0.000 1.249 148 T HN 0.333 nan 8.240 nan 0.000 0.589 149 T N -2.198 112.365 114.554 0.015 0.000 3.415 149 T HA 0.377 4.727 4.350 -0.000 0.000 0.282 149 T C 0.492 175.181 174.700 -0.019 0.000 1.007 149 T CA -0.712 61.385 62.100 -0.005 0.000 0.958 149 T CB -0.309 68.560 68.868 0.002 0.000 1.171 149 T HN 0.731 nan 8.240 nan 0.000 0.500 150 R N 0.271 120.757 120.500 -0.024 0.000 2.600 150 R HA 0.248 4.587 4.340 -0.000 0.000 0.392 150 R C 1.005 177.307 176.300 0.003 0.000 1.032 150 R CA -0.075 55.993 56.100 -0.054 0.000 1.139 150 R CB 0.148 30.352 30.300 -0.160 0.000 1.400 150 R HN 0.186 nan 8.270 nan 0.000 0.566 151 Q N 0.999 120.803 119.800 0.006 0.000 2.242 151 Q HA -0.244 4.096 4.340 -0.000 0.000 0.211 151 Q C 1.319 177.355 176.000 0.061 0.000 0.992 151 Q CA 2.433 58.254 55.803 0.030 0.000 0.889 151 Q CB -0.068 28.660 28.738 -0.017 0.000 0.913 151 Q HN 0.539 nan 8.270 nan 0.000 0.422 152 D N -0.375 120.039 120.400 0.025 0.000 2.264 152 D HA -0.176 4.464 4.640 -0.000 0.000 0.208 152 D C 0.934 177.250 176.300 0.027 0.000 0.966 152 D CA 0.846 54.860 54.000 0.023 0.000 0.864 152 D CB -0.085 40.718 40.800 0.005 0.000 0.933 152 D HN 0.220 nan 8.370 nan 0.000 0.499 153 R N -1.141 119.364 120.500 0.008 0.000 2.552 153 R HA 0.252 4.591 4.340 -0.000 0.000 0.314 153 R C -0.766 175.521 176.300 -0.021 0.000 1.041 153 R CA -0.426 55.653 56.100 -0.036 0.000 1.076 153 R CB 0.217 30.439 30.300 -0.130 0.000 1.290 153 R HN 0.021 nan 8.270 nan 0.000 0.563 154 F N 0.553 120.464 119.950 -0.064 0.000 2.495 154 F HA 0.704 5.231 4.527 -0.000 0.000 0.327 154 F C -0.387 175.401 175.800 -0.019 0.000 1.103 154 F CA -0.762 57.211 58.000 -0.045 0.000 0.949 154 F CB 1.547 40.503 39.000 -0.074 0.000 1.142 154 F HN -0.022 nan 8.300 nan 0.000 0.457 155 A N 2.679 125.488 122.820 -0.017 0.000 2.564 155 A HA 0.692 5.012 4.320 -0.000 0.000 0.291 155 A C -1.102 176.486 177.584 0.006 0.000 1.102 155 A CA -0.364 51.720 52.037 0.078 0.000 0.660 155 A CB 0.527 19.560 19.000 0.055 0.000 1.283 155 A HN 1.088 nan 8.150 nan 0.000 0.430 156 G N -0.860 107.953 108.800 0.023 0.000 2.377 156 G HA2 0.599 4.559 3.960 -0.000 0.000 0.299 156 G HA3 0.599 4.559 3.960 -0.000 0.000 0.299 156 G C -1.255 173.609 174.900 -0.060 0.000 1.150 156 G CA -0.244 44.846 45.100 -0.017 0.000 0.847 156 G HN 1.141 nan 8.290 nan 0.000 0.501 157 L N 2.261 123.487 121.223 0.005 0.000 2.492 157 L HA 0.319 4.658 4.340 -0.000 0.000 0.258 157 L C -0.505 176.399 176.870 0.056 0.000 1.028 157 L CA -0.675 54.163 54.840 -0.002 0.000 0.900 157 L CB 0.911 43.048 42.059 0.129 0.000 1.191 157 L HN 0.700 nan 8.230 nan 0.000 0.459 158 H N 4.071 122.997 119.070 -0.240 0.000 2.594 158 H HA 0.390 4.946 4.556 -0.000 0.000 0.304 158 H C -1.118 173.943 175.328 -0.445 0.000 1.068 158 H CA -0.243 55.679 56.048 -0.209 0.000 1.308 158 H CB 0.706 30.352 29.762 -0.192 0.000 1.409 158 H HN 0.394 nan 8.280 nan 0.000 0.460 159 F N 3.788 123.402 119.950 -0.561 0.000 2.518 159 F HA 0.395 4.922 4.527 -0.000 0.000 0.338 159 F C -0.475 174.753 175.800 -0.953 0.000 1.065 159 F CA -0.699 57.011 58.000 -0.484 0.000 1.012 159 F CB 0.994 39.883 39.000 -0.186 0.000 1.297 159 F HN 0.365 nan 8.300 nan 0.000 0.489 160 F N 0.141 120.146 119.950 0.092 0.000 2.551 160 F HA 0.334 4.861 4.527 -0.000 0.000 0.316 160 F C -0.123 175.720 175.800 0.071 0.000 1.089 160 F CA -1.145 56.876 58.000 0.035 0.000 0.915 160 F CB 1.425 40.452 39.000 0.045 0.000 1.186 160 F HN 0.314 nan 8.300 nan 0.000 0.456 161 N N 3.678 122.491 118.700 0.189 0.000 2.520 161 N HA 0.307 5.047 4.740 -0.000 0.000 0.273 161 N C -2.727 172.900 175.510 0.196 0.000 1.155 161 N CA -1.403 51.723 53.050 0.127 0.000 0.967 161 N CB 0.750 39.258 38.487 0.036 0.000 1.092 161 N HN 0.205 nan 8.380 nan 0.000 0.457 162 P HA 0.081 nan 4.420 nan 0.000 0.291 162 P C 0.785 178.154 177.300 0.114 0.000 1.340 162 P CA -0.400 62.765 63.100 0.110 0.000 0.799 162 P CB 1.186 32.950 31.700 0.106 0.000 0.917 163 V N 5.699 125.666 119.914 0.089 0.000 2.277 163 V HA -0.242 3.878 4.120 -0.000 0.000 0.255 163 V C -0.484 175.671 176.094 0.101 0.000 1.074 163 V CA 2.458 64.818 62.300 0.100 0.000 1.058 163 V CB -2.436 29.372 31.823 -0.024 0.000 0.656 163 V HN 0.511 nan 8.190 nan 0.000 0.449 164 P HA -0.071 nan 4.420 nan 0.000 0.221 164 P C 1.571 178.923 177.300 0.087 0.000 1.145 164 P CA 1.123 64.267 63.100 0.073 0.000 0.795 164 P CB 0.026 31.765 31.700 0.065 0.000 0.775 165 V N -2.457 117.515 119.914 0.095 0.000 2.690 165 V HA 0.066 4.186 4.120 -0.000 0.000 0.240 165 V C 1.164 177.316 176.094 0.097 0.000 1.078 165 V CA 0.670 63.023 62.300 0.088 0.000 1.102 165 V CB -0.642 31.232 31.823 0.084 0.000 0.800 165 V HN 0.018 nan 8.190 nan 0.000 0.479 166 M N 1.728 121.407 119.600 0.131 0.000 2.356 166 M HA 0.122 4.601 4.480 -0.000 0.000 0.348 166 M C 1.096 177.481 176.300 0.140 0.000 1.595 166 M CA 0.355 55.738 55.300 0.138 0.000 1.095 166 M CB 0.271 33.007 32.600 0.227 0.000 1.963 166 M HN 0.124 nan 8.290 nan 0.000 0.459 167 K N 1.759 122.212 120.400 0.088 0.000 2.288 167 K HA 0.076 4.396 4.320 -0.000 0.000 0.201 167 K C 0.484 177.142 176.600 0.095 0.000 1.048 167 K CA 0.352 56.693 56.287 0.088 0.000 0.956 167 K CB -0.147 32.394 32.500 0.069 0.000 0.746 167 K HN 0.504 nan 8.250 nan 0.000 0.461 168 L N 0.497 121.765 121.223 0.075 0.000 2.395 168 L HA 0.228 4.568 4.340 -0.000 0.000 0.269 168 L C -0.606 176.366 176.870 0.170 0.000 1.133 168 L CA -0.131 54.750 54.840 0.069 0.000 0.812 168 L CB 1.341 43.352 42.059 -0.079 0.000 1.125 168 L HN -0.196 nan 8.230 nan 0.000 0.452 169 V N 4.675 124.631 119.914 0.070 0.000 2.697 169 V HA 0.402 4.522 4.120 -0.000 0.000 0.300 169 V C -1.031 175.034 176.094 -0.048 0.000 1.115 169 V CA -0.436 61.788 62.300 -0.126 0.000 0.912 169 V CB 1.946 33.508 31.823 -0.434 0.000 1.024 169 V HN 0.902 nan 8.190 nan 0.000 0.431 170 E N 5.052 125.256 120.200 0.006 0.000 2.130 170 E HA 0.436 4.786 4.350 -0.000 0.000 0.284 170 E C -0.788 175.737 176.600 -0.125 0.000 1.018 170 E CA -0.476 55.927 56.400 0.004 0.000 0.817 170 E CB 2.040 31.798 29.700 0.096 0.000 1.078 170 E HN 0.564 nan 8.360 nan 0.000 0.396 171 V N 5.667 125.538 119.914 -0.072 0.000 2.368 171 V HA 0.119 4.239 4.120 -0.000 0.000 0.266 171 V C 0.076 176.163 176.094 -0.011 0.000 1.045 171 V CA -0.520 61.753 62.300 -0.045 0.000 0.899 171 V CB 0.312 32.123 31.823 -0.020 0.000 1.006 171 V HN 0.575 nan 8.190 nan 0.000 0.470 172 I N 5.135 125.627 120.570 -0.130 0.000 2.325 172 I HA 0.378 4.548 4.170 -0.000 0.000 0.291 172 I C 0.262 176.384 176.117 0.009 0.000 1.019 172 I CA -0.334 60.868 61.300 -0.163 0.000 1.302 172 I CB 1.051 38.788 38.000 -0.438 0.000 1.401 172 I HN 0.569 nan 8.210 nan 0.000 0.485 173 K N 5.417 125.832 120.400 0.025 0.000 2.293 173 K HA 0.366 4.686 4.320 -0.000 0.000 0.267 173 K C 0.162 176.773 176.600 0.017 0.000 1.010 173 K CA -0.403 55.900 56.287 0.026 0.000 0.875 173 K CB 0.994 33.441 32.500 -0.088 0.000 1.106 173 K HN 0.794 nan 8.250 nan 0.000 0.450 174 T N 0.965 115.546 114.554 0.046 0.000 2.788 174 T HA 0.224 4.573 4.350 -0.000 0.000 0.280 174 T C -1.794 172.913 174.700 0.011 0.000 0.984 174 T CA -1.508 60.617 62.100 0.041 0.000 0.972 174 T CB 0.815 69.717 68.868 0.057 0.000 1.039 174 T HN 0.313 nan 8.240 nan 0.000 0.530 175 P HA 0.073 nan 4.420 nan 0.000 0.225 175 P C 1.140 178.435 177.300 -0.008 0.000 1.148 175 P CA 1.070 64.165 63.100 -0.009 0.000 0.779 175 P CB -0.072 31.623 31.700 -0.009 0.000 0.780 176 M N -3.164 116.438 119.600 0.004 0.000 2.461 176 M HA 0.072 4.552 4.480 -0.000 0.000 0.255 176 M C 0.402 176.715 176.300 0.022 0.000 1.137 176 M CA 0.377 55.681 55.300 0.008 0.000 1.086 176 M CB -0.455 32.148 32.600 0.005 0.000 1.356 176 M HN -0.300 nan 8.290 nan 0.000 0.487 177 T N 2.522 117.098 114.554 0.036 0.000 2.866 177 T HA 0.066 4.416 4.350 -0.000 0.000 0.293 177 T C 0.690 175.414 174.700 0.040 0.000 1.005 177 T CA -0.078 62.055 62.100 0.056 0.000 1.162 177 T CB 0.227 69.141 68.868 0.078 0.000 0.968 177 T HN 0.452 nan 8.240 nan 0.000 0.530 178 S N 2.787 118.516 115.700 0.048 0.000 2.608 178 S HA 0.093 4.562 4.470 -0.000 0.000 0.261 178 S C 1.301 175.946 174.600 0.074 0.000 1.314 178 S CA -0.613 57.612 58.200 0.043 0.000 0.992 178 S CB 0.860 64.082 63.200 0.037 0.000 0.935 178 S HN 0.663 nan 8.310 nan 0.000 0.564 179 Q N 0.820 120.658 119.800 0.064 0.000 2.230 179 Q HA 0.025 4.365 4.340 -0.000 0.000 0.202 179 Q C 1.967 178.058 176.000 0.152 0.000 0.963 179 Q CA 1.697 57.564 55.803 0.106 0.000 0.866 179 Q CB -0.288 28.487 28.738 0.062 0.000 0.931 179 Q HN 0.841 nan 8.270 nan 0.000 0.452 180 K N -1.098 119.359 120.400 0.095 0.000 2.062 180 K HA -0.084 4.236 4.320 -0.000 0.000 0.205 180 K C 1.728 178.376 176.600 0.079 0.000 1.051 180 K CA 1.617 57.950 56.287 0.076 0.000 0.941 180 K CB -0.073 32.455 32.500 0.046 0.000 0.719 180 K HN 0.220 nan 8.250 nan 0.000 0.440 181 T N 0.962 115.567 114.554 0.085 0.000 2.708 181 T HA -0.153 4.197 4.350 -0.000 0.000 0.266 181 T C 1.376 176.133 174.700 0.095 0.000 1.037 181 T CA 1.403 63.544 62.100 0.069 0.000 1.146 181 T CB -0.373 68.532 68.868 0.062 0.000 0.865 181 T HN 0.268 nan 8.240 nan 0.000 0.435 182 F N 2.075 122.028 119.950 0.005 0.000 2.069 182 F HA -0.119 4.408 4.527 -0.000 0.000 0.298 182 F C 2.300 178.112 175.800 0.021 0.000 1.113 182 F CA 1.564 59.569 58.000 0.008 0.000 1.214 182 F CB -0.376 38.628 39.000 0.006 0.000 0.978 182 F HN 0.178 nan 8.300 nan 0.000 0.474 183 E N -0.777 119.414 120.200 -0.015 0.000 2.153 183 E HA -0.210 4.140 4.350 -0.000 0.000 0.194 183 E C 2.398 178.935 176.600 -0.104 0.000 0.988 183 E CA 1.164 57.499 56.400 -0.108 0.000 0.811 183 E CB -0.326 29.398 29.700 0.040 0.000 0.746 183 E HN 0.367 nan 8.360 nan 0.000 0.466 184 S N 0.517 116.191 115.700 -0.044 0.000 2.348 184 S HA -0.100 4.370 4.470 -0.000 0.000 0.221 184 S C 1.943 176.545 174.600 0.003 0.000 1.033 184 S CA 0.831 59.027 58.200 -0.006 0.000 1.010 184 S CB -0.107 63.096 63.200 0.005 0.000 0.891 184 S HN 0.166 nan 8.310 nan 0.000 0.442 185 L N 0.874 122.069 121.223 -0.048 0.000 2.093 185 L HA -0.041 4.299 4.340 -0.000 0.000 0.208 185 L C 2.430 179.279 176.870 -0.035 0.000 1.085 185 L CA 0.717 55.559 54.840 0.003 0.000 0.755 185 L CB -0.640 41.391 42.059 -0.047 0.000 0.904 185 L HN 0.212 nan 8.230 nan 0.000 0.435 186 V N 0.020 119.790 119.914 -0.240 0.000 2.295 186 V HA -0.297 3.823 4.120 -0.000 0.000 0.246 186 V C 2.143 178.180 176.094 -0.095 0.000 1.049 186 V CA 2.000 64.145 62.300 -0.258 0.000 1.024 186 V CB -0.422 31.128 31.823 -0.455 0.000 0.648 186 V HN 0.417 nan 8.190 nan 0.000 0.447 187 D N -0.691 119.682 120.400 -0.045 0.000 2.117 187 D HA -0.177 4.463 4.640 -0.000 0.000 0.197 187 D C 1.843 178.199 176.300 0.093 0.000 0.987 187 D CA 1.225 55.238 54.000 0.022 0.000 0.829 187 D CB -0.333 40.494 40.800 0.044 0.000 0.961 187 D HN 0.428 nan 8.370 nan 0.000 0.460 188 F N 1.682 121.621 119.950 -0.018 0.000 2.095 188 F HA -0.207 4.320 4.527 -0.000 0.000 0.298 188 F C 2.383 178.188 175.800 0.008 0.000 1.104 188 F CA 1.268 59.276 58.000 0.013 0.000 1.232 188 F CB -0.416 38.578 39.000 -0.011 0.000 0.987 188 F HN -0.160 nan 8.300 nan 0.000 0.475 189 S N 0.356 116.023 115.700 -0.054 0.000 2.374 189 S HA -0.246 4.224 4.470 -0.000 0.000 0.227 189 S C 1.914 176.434 174.600 -0.133 0.000 1.037 189 S CA 1.758 59.873 58.200 -0.142 0.000 1.024 189 S CB -0.398 62.754 63.200 -0.081 0.000 0.861 189 S HN 0.421 nan 8.310 nan 0.000 0.456 190 K N 1.198 121.549 120.400 -0.081 0.000 2.148 190 K HA 0.105 4.425 4.320 -0.000 0.000 0.204 190 K C 2.281 178.848 176.600 -0.054 0.000 1.050 190 K CA 0.934 57.183 56.287 -0.063 0.000 0.942 190 K CB -0.239 32.230 32.500 -0.051 0.000 0.724 190 K HN 0.342 nan 8.250 nan 0.000 0.446 191 A N 1.064 123.850 122.820 -0.057 0.000 2.015 191 A HA -0.053 4.267 4.320 -0.000 0.000 0.219 191 A C 1.825 179.407 177.584 -0.003 0.000 1.163 191 A CA 0.981 53.027 52.037 0.016 0.000 0.646 191 A CB -0.348 18.754 19.000 0.170 0.000 0.806 191 A HN 0.168 nan 8.150 nan 0.000 0.448 192 L N -1.254 119.852 121.223 -0.194 0.000 2.591 192 L HA 0.184 4.524 4.340 -0.000 0.000 0.228 192 L C 1.624 178.469 176.870 -0.041 0.000 1.133 192 L CA 0.503 55.243 54.840 -0.167 0.000 0.880 192 L CB -0.254 41.623 42.059 -0.302 0.000 1.033 192 L HN 0.556 nan 8.230 nan 0.000 0.450 193 G N 0.513 109.295 108.800 -0.030 0.000 2.143 193 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.248 193 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.248 193 G C 0.268 175.176 174.900 0.012 0.000 0.991 193 G CA 0.109 45.209 45.100 -0.000 0.000 0.689 193 G HN 0.366 nan 8.290 nan 0.000 0.522 194 K N -0.677 119.725 120.400 0.004 0.000 2.168 194 K HA 0.546 4.866 4.320 -0.000 0.000 0.239 194 K C -0.476 176.163 176.600 0.065 0.000 0.999 194 K CA -0.858 55.456 56.287 0.045 0.000 0.900 194 K CB 1.378 33.909 32.500 0.051 0.000 1.111 194 K HN 0.336 nan 8.250 nan 0.000 0.452 195 H N 2.429 121.489 119.070 -0.018 0.000 2.581 195 H HA 0.257 4.813 4.556 -0.000 0.000 0.308 195 H C -2.333 172.978 175.328 -0.029 0.000 1.040 195 H CA -2.180 53.856 56.048 -0.021 0.000 1.231 195 H CB 1.219 30.974 29.762 -0.012 0.000 1.396 195 H HN 0.252 nan 8.280 nan 0.000 0.467 196 P HA 0.107 nan 4.420 nan 0.000 0.284 196 P C -0.938 176.433 177.300 0.118 0.000 1.258 196 P CA -0.459 62.697 63.100 0.093 0.000 0.824 196 P CB 2.415 34.113 31.700 -0.005 0.000 1.038 197 V N -1.309 118.636 119.914 0.051 0.000 3.102 197 V HA 0.793 4.913 4.120 -0.000 0.000 0.312 197 V C -0.380 175.776 176.094 0.103 0.000 1.135 197 V CA -1.028 61.310 62.300 0.062 0.000 1.022 197 V CB 1.553 33.384 31.823 0.012 0.000 1.056 197 V HN 0.640 nan 8.190 nan 0.000 0.436 198 S N 0.821 116.603 115.700 0.138 0.000 2.501 198 S HA 0.816 5.286 4.470 -0.000 0.000 0.301 198 S C -0.762 173.886 174.600 0.079 0.000 1.096 198 S CA -0.177 58.127 58.200 0.173 0.000 1.063 198 S CB 1.114 64.448 63.200 0.223 0.000 1.042 198 S HN 1.811 nan 8.310 nan 0.000 0.494 199 C N 4.612 123.941 119.300 0.048 0.000 3.090 199 C HA 0.525 4.985 4.460 -0.000 0.000 0.347 199 C C -0.487 174.517 174.990 0.023 0.000 1.147 199 C CA -0.737 58.304 59.018 0.038 0.000 1.305 199 C CB 0.809 28.593 27.740 0.073 0.000 1.692 199 C HN 1.120 nan 8.230 nan 0.000 0.506 200 K N 1.579 122.002 120.400 0.039 0.000 2.156 200 K HA 0.157 4.477 4.320 -0.000 0.000 0.242 200 K C -0.036 176.634 176.600 0.118 0.000 1.033 200 K CA -0.024 56.288 56.287 0.041 0.000 0.878 200 K CB 0.307 32.821 32.500 0.024 0.000 1.057 200 K HN 0.680 nan 8.250 nan 0.000 0.505 201 D N 1.734 122.204 120.400 0.116 0.000 2.688 201 D HA 0.002 4.642 4.640 -0.000 0.000 0.228 201 D C -0.921 175.474 176.300 0.159 0.000 1.116 201 D CA -0.116 54.006 54.000 0.203 0.000 1.023 201 D CB -0.531 40.357 40.800 0.145 0.000 1.100 201 D HN 0.437 nan 8.370 nan 0.000 0.487 202 T N -0.147 114.512 114.554 0.174 0.000 2.888 202 T HA 0.577 4.927 4.350 -0.000 0.000 0.284 202 T C -2.593 172.055 174.700 -0.088 0.000 1.017 202 T CA -2.139 59.978 62.100 0.028 0.000 1.022 202 T CB 1.828 70.699 68.868 0.006 0.000 1.013 202 T HN 0.015 nan 8.240 nan 0.000 0.465 203 P HA 0.213 nan 4.420 nan 0.000 0.263 203 P C 1.107 178.184 177.300 -0.373 0.000 1.195 203 P CA 0.907 63.832 63.100 -0.291 0.000 0.762 203 P CB 0.306 31.776 31.700 -0.383 0.000 0.799 204 G N 2.630 111.261 108.800 -0.283 0.000 2.225 204 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.254 204 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.254 204 G C 0.385 175.206 174.900 -0.132 0.000 0.988 204 G CA 0.123 45.192 45.100 -0.051 0.000 0.625 204 G HN 0.395 nan 8.290 nan 0.000 0.527 205 F N -1.409 118.554 119.950 0.022 0.000 2.216 205 F HA -0.311 4.216 4.527 -0.000 0.000 0.313 205 F C 2.127 177.954 175.800 0.044 0.000 1.030 205 F CA 1.246 59.255 58.000 0.015 0.000 0.956 205 F CB -1.880 37.115 39.000 -0.009 0.000 4.025 205 F HN 0.152 nan 8.300 nan 0.000 0.164 206 I N -0.531 120.241 120.570 0.337 0.000 2.641 206 I HA -0.058 4.112 4.170 -0.000 0.000 0.232 206 I C 2.290 178.524 176.117 0.196 0.000 1.060 206 I CA 1.337 62.757 61.300 0.199 0.000 1.417 206 I CB -1.615 36.477 38.000 0.154 0.000 1.227 206 I HN 0.390 nan 8.210 nan 0.000 0.434 207 V N 2.274 122.337 119.914 0.248 0.000 2.215 207 V HA -0.345 3.775 4.120 -0.000 0.000 0.249 207 V C 2.350 178.602 176.094 0.263 0.000 1.054 207 V CA 2.377 64.805 62.300 0.214 0.000 1.012 207 V CB -1.165 30.793 31.823 0.225 0.000 0.639 207 V HN 0.443 nan 8.190 nan 0.000 0.448 208 N N -0.124 118.803 118.700 0.379 0.000 2.137 208 N HA -0.214 4.526 4.740 -0.000 0.000 0.190 208 N C 1.926 177.678 175.510 0.403 0.000 1.017 208 N CA 1.629 54.906 53.050 0.379 0.000 0.859 208 N CB -0.611 38.109 38.487 0.389 0.000 1.002 208 N HN 0.376 nan 8.380 nan 0.000 0.428 209 R N 1.010 121.670 120.500 0.268 0.000 2.152 209 R HA 0.066 4.406 4.340 -0.000 0.000 0.232 209 R C 1.729 178.098 176.300 0.114 0.000 1.117 209 R CA 1.015 57.166 56.100 0.086 0.000 0.981 209 R CB -0.286 29.990 30.300 -0.040 0.000 0.870 209 R HN 0.289 nan 8.270 nan 0.000 0.451 210 L N -1.004 120.305 121.223 0.142 0.000 2.515 210 L HA 0.147 4.487 4.340 -0.000 0.000 0.223 210 L C 1.621 178.589 176.870 0.164 0.000 1.079 210 L CA -0.095 54.815 54.840 0.115 0.000 0.857 210 L CB -0.133 41.962 42.059 0.060 0.000 1.050 210 L HN 0.159 nan 8.230 nan 0.000 0.476 211 L N -0.386 120.958 121.223 0.202 0.000 2.121 211 L HA 0.002 4.342 4.340 -0.000 0.000 0.200 211 L C 2.352 179.395 176.870 0.288 0.000 1.077 211 L CA 1.421 56.408 54.840 0.244 0.000 0.766 211 L CB -0.258 41.916 42.059 0.191 0.000 0.931 211 L HN -0.137 nan 8.230 nan 0.000 0.452 212 V N 0.820 120.897 119.914 0.272 0.000 2.250 212 V HA -0.253 3.867 4.120 -0.000 0.000 0.250 212 V C -0.147 176.092 176.094 0.241 0.000 1.060 212 V CA 2.546 64.984 62.300 0.231 0.000 1.030 212 V CB -2.194 29.776 31.823 0.245 0.000 0.643 212 V HN 0.358 nan 8.190 nan 0.000 0.445 213 P HA -0.201 nan 4.420 nan 0.000 0.218 213 P C 1.614 179.022 177.300 0.180 0.000 1.148 213 P CA 1.600 64.856 63.100 0.261 0.000 0.822 213 P CB -0.150 31.686 31.700 0.227 0.000 0.784 214 Y N 0.515 120.869 120.300 0.090 0.000 2.163 214 Y HA -0.132 4.418 4.550 -0.000 0.000 0.288 214 Y C 1.930 177.838 175.900 0.014 0.000 1.136 214 Y CA 1.305 59.439 58.100 0.057 0.000 1.147 214 Y CB -1.276 37.227 38.460 0.072 0.000 0.987 214 Y HN -0.219 nan 8.280 nan 0.000 0.509 215 L N -0.336 120.644 121.223 -0.406 0.000 2.127 215 L HA -0.266 4.074 4.340 -0.000 0.000 0.211 215 L C 2.419 179.063 176.870 -0.376 0.000 1.089 215 L CA 1.231 55.742 54.840 -0.549 0.000 0.757 215 L CB -0.582 41.325 42.059 -0.255 0.000 0.899 215 L HN 0.337 nan 8.230 nan 0.000 0.434 216 M N -0.982 118.526 119.600 -0.153 0.000 2.200 216 M HA -0.116 4.363 4.480 -0.000 0.000 0.265 216 M C 2.230 178.489 176.300 -0.068 0.000 1.066 216 M CA 1.393 56.654 55.300 -0.065 0.000 1.127 216 M CB -0.905 31.720 32.600 0.042 0.000 1.379 216 M HN 0.176 nan 8.290 nan 0.000 0.420 217 E N 0.533 120.695 120.200 -0.063 0.000 2.077 217 E HA -0.114 4.236 4.350 -0.000 0.000 0.193 217 E C 2.110 178.684 176.600 -0.044 0.000 0.989 217 E CA 1.506 57.897 56.400 -0.015 0.000 0.800 217 E CB -0.301 29.427 29.700 0.047 0.000 0.746 217 E HN 0.461 nan 8.360 nan 0.000 0.452 218 A N 1.353 124.054 122.820 -0.198 0.000 1.883 218 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 218 A C 2.353 179.914 177.584 -0.037 0.000 1.186 218 A CA 1.362 53.278 52.037 -0.201 0.000 0.624 218 A CB -0.746 17.905 19.000 -0.582 0.000 0.822 218 A HN 0.189 nan 8.150 nan 0.000 0.444 219 I N -0.832 119.633 120.570 -0.175 0.000 2.163 219 I HA -0.310 3.860 4.170 -0.000 0.000 0.243 219 I C 2.788 179.062 176.117 0.262 0.000 1.085 219 I CA 1.614 62.989 61.300 0.126 0.000 1.347 219 I CB -0.391 37.649 38.000 0.066 0.000 1.044 219 I HN 0.320 nan 8.210 nan 0.000 0.408 220 R N 0.422 120.999 120.500 0.129 0.000 2.096 220 R HA -0.168 4.172 4.340 -0.000 0.000 0.235 220 R C 2.365 178.737 176.300 0.119 0.000 1.127 220 R CA 1.238 57.404 56.100 0.110 0.000 0.968 220 R CB -0.504 29.835 30.300 0.065 0.000 0.861 220 R HN 0.383 nan 8.270 nan 0.000 0.440 221 L N 0.262 121.570 121.223 0.142 0.000 2.131 221 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 221 L C 2.369 179.348 176.870 0.183 0.000 1.092 221 L CA 1.229 56.152 54.840 0.139 0.000 0.759 221 L CB -0.252 41.891 42.059 0.140 0.000 0.903 221 L HN 0.141 nan 8.230 nan 0.000 0.435 222 Y N 0.809 121.181 120.300 0.120 0.000 2.153 222 Y HA -0.221 4.329 4.550 -0.000 0.000 0.289 222 Y C 2.336 178.268 175.900 0.053 0.000 1.127 222 Y CA 1.849 59.991 58.100 0.070 0.000 1.131 222 Y CB -0.404 38.099 38.460 0.072 0.000 0.995 222 Y HN 0.223 nan 8.280 nan 0.000 0.505 223 E N 0.011 120.150 120.200 -0.102 0.000 2.171 223 E HA -0.264 4.086 4.350 -0.000 0.000 0.197 223 E C 2.232 178.746 176.600 -0.143 0.000 0.997 223 E CA 1.279 57.550 56.400 -0.214 0.000 0.810 223 E CB -0.193 29.493 29.700 -0.024 0.000 0.738 223 E HN 0.380 nan 8.360 nan 0.000 0.467 224 R N -0.664 119.806 120.500 -0.051 0.000 2.237 224 R HA -0.052 4.288 4.340 -0.000 0.000 0.219 224 R C 1.182 177.454 176.300 -0.047 0.000 1.080 224 R CA 0.762 56.844 56.100 -0.030 0.000 0.995 224 R CB 0.031 30.337 30.300 0.010 0.000 0.875 224 R HN 0.305 nan 8.270 nan 0.000 0.462 225 G N 0.261 109.013 108.800 -0.080 0.000 2.143 225 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.248 225 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.248 225 G C 0.202 175.100 174.900 -0.003 0.000 0.991 225 G CA 0.501 45.561 45.100 -0.066 0.000 0.689 225 G HN 0.348 nan 8.290 nan 0.000 0.522 226 D N 0.194 120.609 120.400 0.025 0.000 2.269 226 D HA 0.411 5.051 4.640 -0.000 0.000 0.208 226 D C 1.451 177.783 176.300 0.054 0.000 0.963 226 D CA 1.831 55.855 54.000 0.039 0.000 0.864 226 D CB 0.219 41.048 40.800 0.049 0.000 0.936 226 D HN 1.305 nan 8.370 nan 0.000 0.505 227 A N -0.525 122.343 122.820 0.081 0.000 2.586 227 A HA 0.510 4.830 4.320 -0.000 0.000 0.291 227 A C -0.558 177.103 177.584 0.128 0.000 1.062 227 A CA -0.533 51.556 52.037 0.087 0.000 0.666 227 A CB 0.788 19.838 19.000 0.084 0.000 1.281 227 A HN 0.006 nan 8.150 nan 0.000 0.421 228 S N 0.198 115.948 115.700 0.084 0.000 2.632 228 S HA 0.410 4.880 4.470 -0.000 0.000 0.271 228 S C 0.748 175.282 174.600 -0.110 0.000 1.260 228 S CA 0.006 58.241 58.200 0.058 0.000 1.010 228 S CB 1.099 64.318 63.200 0.032 0.000 0.965 228 S HN 0.714 nan 8.310 nan 0.000 0.534 229 K N 0.922 121.063 120.400 -0.431 0.000 2.009 229 K HA -0.146 4.174 4.320 -0.000 0.000 0.210 229 K C 1.960 178.433 176.600 -0.213 0.000 1.049 229 K CA 1.917 57.694 56.287 -0.850 0.000 0.929 229 K CB -0.369 31.323 32.500 -1.347 0.000 0.714 229 K HN 0.643 nan 8.250 nan 0.000 0.440 230 E N 1.131 121.304 120.200 -0.046 0.000 2.097 230 E HA -0.197 4.153 4.350 -0.000 0.000 0.196 230 E C 1.660 178.278 176.600 0.030 0.000 1.000 230 E CA 1.528 57.951 56.400 0.038 0.000 0.804 230 E CB -0.224 29.483 29.700 0.013 0.000 0.740 230 E HN 0.239 nan 8.360 nan 0.000 0.454 231 D N -0.376 120.033 120.400 0.016 0.000 2.097 231 D HA -0.086 4.554 4.640 -0.000 0.000 0.197 231 D C 1.798 178.135 176.300 0.061 0.000 0.984 231 D CA 0.621 54.640 54.000 0.032 0.000 0.826 231 D CB -0.101 40.717 40.800 0.030 0.000 0.973 231 D HN 0.056 nan 8.370 nan 0.000 0.460 232 I N 1.382 122.004 120.570 0.086 0.000 2.194 232 I HA -0.232 3.938 4.170 -0.000 0.000 0.246 232 I C 1.674 177.893 176.117 0.170 0.000 1.093 232 I CA 1.373 62.767 61.300 0.157 0.000 1.355 232 I CB -0.992 37.187 38.000 0.299 0.000 1.046 232 I HN 0.005 nan 8.210 nan 0.000 0.413 233 D N 0.512 121.028 120.400 0.194 0.000 2.117 233 D HA -0.127 4.513 4.640 -0.000 0.000 0.197 233 D C 2.220 178.584 176.300 0.107 0.000 0.987 233 D CA 1.572 55.684 54.000 0.188 0.000 0.829 233 D CB -0.174 40.752 40.800 0.211 0.000 0.961 233 D HN 0.285 nan 8.370 nan 0.000 0.460 234 T N 0.343 114.939 114.554 0.070 0.000 2.812 234 T HA -0.040 4.310 4.350 -0.000 0.000 0.264 234 T C 2.013 176.726 174.700 0.022 0.000 1.042 234 T CA 1.271 63.393 62.100 0.036 0.000 1.140 234 T CB -0.280 68.601 68.868 0.022 0.000 0.870 234 T HN 0.167 nan 8.240 nan 0.000 0.445 235 A N 2.162 124.999 122.820 0.028 0.000 1.883 235 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 235 A C 2.248 179.809 177.584 -0.038 0.000 1.186 235 A CA 1.595 53.635 52.037 0.005 0.000 0.624 235 A CB -0.573 18.442 19.000 0.026 0.000 0.822 235 A HN 0.305 nan 8.150 nan 0.000 0.444 236 M N -0.477 119.107 119.600 -0.028 0.000 2.254 236 M HA -0.007 4.473 4.480 -0.000 0.000 0.265 236 M C 1.839 178.030 176.300 -0.181 0.000 1.066 236 M CA 1.256 56.458 55.300 -0.163 0.000 1.123 236 M CB -1.149 31.432 32.600 -0.032 0.000 1.388 236 M HN 0.400 nan 8.290 nan 0.000 0.425 237 K N 0.144 120.531 120.400 -0.022 0.000 2.062 237 K HA 0.013 4.333 4.320 -0.000 0.000 0.205 237 K C 2.058 178.648 176.600 -0.017 0.000 1.051 237 K CA 0.989 57.287 56.287 0.019 0.000 0.941 237 K CB -0.018 32.512 32.500 0.050 0.000 0.719 237 K HN 0.276 nan 8.250 nan 0.000 0.440 238 L N -0.805 120.402 121.223 -0.028 0.000 2.168 238 L HA 0.048 4.387 4.340 -0.000 0.000 0.203 238 L C 2.366 179.206 176.870 -0.050 0.000 1.078 238 L CA 0.922 55.745 54.840 -0.028 0.000 0.780 238 L CB -0.306 41.743 42.059 -0.015 0.000 0.939 238 L HN 0.262 nan 8.230 nan 0.000 0.451 239 G N -0.827 107.928 108.800 -0.075 0.000 2.623 239 G HA2 0.111 4.071 3.960 -0.000 0.000 0.214 239 G HA3 0.111 4.071 3.960 -0.000 0.000 0.214 239 G C 1.258 176.074 174.900 -0.140 0.000 1.138 239 G CA 0.768 45.815 45.100 -0.087 0.000 0.794 239 G HN 0.411 nan 8.290 nan 0.000 0.535 240 A N -1.274 121.409 122.820 -0.228 0.000 2.427 240 A HA 0.530 4.849 4.320 -0.000 0.000 0.225 240 A C 1.749 179.228 177.584 -0.176 0.000 1.257 240 A CA 1.096 52.928 52.037 -0.342 0.000 0.985 240 A CB 0.093 18.571 19.000 -0.869 0.000 1.136 240 A HN 1.433 nan 8.150 nan 0.000 0.538 241 G N -0.903 107.849 108.800 -0.080 0.000 2.160 241 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.251 241 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.251 241 G C -0.104 174.919 174.900 0.204 0.000 1.008 241 G CA 0.350 45.481 45.100 0.052 0.000 0.724 241 G HN 0.365 nan 8.290 nan 0.000 0.514 242 Y N -0.336 119.959 120.300 -0.009 0.000 2.397 242 Y HA 0.310 4.860 4.550 -0.000 0.000 0.335 242 Y C -0.375 175.524 175.900 -0.001 0.000 1.213 242 Y CA -1.773 56.324 58.100 -0.006 0.000 1.391 242 Y CB 0.222 38.691 38.460 0.015 0.000 1.293 242 Y HN -0.014 nan 8.280 nan 0.000 0.557 243 P HA -0.070 nan 4.420 nan 0.000 0.216 243 P C -0.062 177.270 177.300 0.054 0.000 1.153 243 P CA 1.638 64.768 63.100 0.049 0.000 0.848 243 P CB 0.394 32.085 31.700 -0.016 0.000 0.787 244 M N -1.195 118.450 119.600 0.076 0.000 2.465 244 M HA 0.436 4.916 4.480 -0.000 0.000 0.316 244 M C 0.464 176.869 176.300 0.175 0.000 1.121 244 M CA -0.870 54.482 55.300 0.087 0.000 0.934 244 M CB 2.356 34.971 32.600 0.024 0.000 1.692 244 M HN -0.171 nan 8.290 nan 0.000 0.444 245 G N 1.877 110.782 108.800 0.175 0.000 2.664 245 G HA2 0.226 4.186 3.960 -0.000 0.000 0.242 245 G HA3 0.226 4.186 3.960 -0.000 0.000 0.242 245 G C -1.723 173.294 174.900 0.196 0.000 1.225 245 G CA -0.989 44.240 45.100 0.214 0.000 0.849 245 G HN 0.485 nan 8.290 nan 0.000 0.581 246 P HA -0.144 nan 4.420 nan 0.000 0.216 246 P C 1.305 178.417 177.300 -0.314 0.000 1.150 246 P CA 1.332 64.337 63.100 -0.159 0.000 0.837 246 P CB 0.052 31.473 31.700 -0.466 0.000 0.786 247 F N 0.806 120.702 119.950 -0.090 0.000 2.456 247 F HA 0.004 4.531 4.527 -0.000 0.000 0.298 247 F C 2.384 178.278 175.800 0.155 0.000 1.104 247 F CA 0.853 58.746 58.000 -0.179 0.000 1.435 247 F CB -0.726 38.031 39.000 -0.406 0.000 1.078 247 F HN -0.024 nan 8.300 nan 0.000 0.546 248 E N -0.132 120.316 120.200 0.413 0.000 2.158 248 E HA -0.126 4.224 4.350 -0.000 0.000 0.191 248 E C 1.964 178.753 176.600 0.315 0.000 0.982 248 E CA 0.623 57.281 56.400 0.429 0.000 0.823 248 E CB -0.276 29.599 29.700 0.291 0.000 0.766 248 E HN 0.286 nan 8.360 nan 0.000 0.468 249 L N 1.250 122.597 121.223 0.206 0.000 2.072 249 L HA -0.060 4.280 4.340 -0.000 0.000 0.205 249 L C 2.042 179.040 176.870 0.214 0.000 1.079 249 L CA 1.329 56.285 54.840 0.194 0.000 0.752 249 L CB -0.290 41.842 42.059 0.122 0.000 0.906 249 L HN 0.093 nan 8.230 nan 0.000 0.436 250 L N -0.657 120.639 121.223 0.123 0.000 2.012 250 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 250 L C 2.186 179.200 176.870 0.240 0.000 1.073 250 L CA 1.515 56.436 54.840 0.136 0.000 0.748 250 L CB -0.777 41.320 42.059 0.063 0.000 0.891 250 L HN 0.249 nan 8.230 nan 0.000 0.431 251 D N -1.215 119.383 120.400 0.329 0.000 2.178 251 D HA -0.222 4.418 4.640 -0.000 0.000 0.201 251 D C 1.858 178.265 176.300 0.179 0.000 0.980 251 D CA 1.089 55.272 54.000 0.305 0.000 0.842 251 D CB -0.099 40.982 40.800 0.468 0.000 0.948 251 D HN 0.332 nan 8.370 nan 0.000 0.472 252 Y N 0.872 121.228 120.300 0.093 0.000 2.263 252 Y HA -0.119 4.430 4.550 -0.000 0.000 0.292 252 Y C 1.959 177.883 175.900 0.040 0.000 1.130 252 Y CA 1.014 59.138 58.100 0.040 0.000 1.179 252 Y CB 0.085 38.585 38.460 0.067 0.000 0.998 252 Y HN -0.059 nan 8.280 nan 0.000 0.532 253 V N -2.097 117.851 119.914 0.057 0.000 3.506 253 V HA 0.511 4.631 4.120 -0.000 0.000 0.263 253 V C 0.763 176.829 176.094 -0.047 0.000 1.203 253 V CA 0.479 62.760 62.300 -0.032 0.000 1.133 253 V CB -0.679 31.207 31.823 0.105 0.000 0.802 253 V HN 0.611 nan 8.190 nan 0.000 0.459 254 G N 0.146 108.943 108.800 -0.005 0.000 3.225 254 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.686 254 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.686 254 G C -0.316 174.593 174.900 0.016 0.000 1.105 254 G CA -0.170 44.924 45.100 -0.011 0.000 0.831 254 G HN 0.256 nan 8.290 nan 0.000 0.578 255 L N 1.429 122.690 121.223 0.063 0.000 2.179 255 L HA 0.019 4.359 4.340 -0.000 0.000 0.208 255 L C 2.761 179.604 176.870 -0.045 0.000 1.096 255 L CA 1.705 56.590 54.840 0.076 0.000 0.779 255 L CB -0.456 41.679 42.059 0.127 0.000 0.922 255 L HN 0.829 nan 8.230 nan 0.000 0.443 256 D N -0.648 119.602 120.400 -0.250 0.000 2.097 256 D HA -0.163 4.477 4.640 -0.000 0.000 0.197 256 D C 1.818 177.974 176.300 -0.240 0.000 0.984 256 D CA 1.724 55.459 54.000 -0.442 0.000 0.826 256 D CB -0.771 39.321 40.800 -1.181 0.000 0.973 256 D HN 0.132 nan 8.370 nan 0.000 0.460 257 T N 0.550 114.974 114.554 -0.217 0.000 2.635 257 T HA -0.169 4.181 4.350 -0.000 0.000 0.267 257 T C 2.084 176.764 174.700 -0.034 0.000 1.040 257 T CA 2.482 64.512 62.100 -0.116 0.000 1.156 257 T CB -0.863 67.947 68.868 -0.096 0.000 0.863 257 T HN 0.261 nan 8.240 nan 0.000 0.430 258 T N 1.609 116.139 114.554 -0.040 0.000 2.622 258 T HA -0.112 4.237 4.350 -0.000 0.000 0.266 258 T C 1.971 176.629 174.700 -0.070 0.000 1.047 258 T CA 1.388 63.461 62.100 -0.046 0.000 1.159 258 T CB -0.284 68.584 68.868 0.000 0.000 0.863 258 T HN 0.386 nan 8.240 nan 0.000 0.422 259 K N -0.128 120.253 120.400 -0.030 0.000 2.113 259 K HA -0.162 4.158 4.320 -0.000 0.000 0.208 259 K C 2.108 178.682 176.600 -0.044 0.000 1.047 259 K CA 1.328 57.597 56.287 -0.029 0.000 0.928 259 K CB -0.347 32.153 32.500 -0.001 0.000 0.716 259 K HN 0.288 nan 8.250 nan 0.000 0.446 260 F N 1.614 121.455 119.950 -0.181 0.000 2.051 260 F HA -0.226 4.301 4.527 -0.000 0.000 0.296 260 F C 1.899 177.535 175.800 -0.273 0.000 1.122 260 F CA 1.449 59.335 58.000 -0.190 0.000 1.201 260 F CB -0.434 38.458 39.000 -0.179 0.000 0.978 260 F HN -0.055 nan 8.300 nan 0.000 0.472 261 I N -0.071 120.314 120.570 -0.310 0.000 2.248 261 I HA -0.287 3.883 4.170 -0.000 0.000 0.248 261 I C 2.301 177.806 176.117 -1.020 0.000 1.107 261 I CA 1.209 62.072 61.300 -0.729 0.000 1.373 261 I CB -1.045 36.511 38.000 -0.741 0.000 1.055 261 I HN 0.031 nan 8.210 nan 0.000 0.418 262 V N 0.142 119.678 119.914 -0.629 0.000 2.453 262 V HA -0.213 3.907 4.120 -0.000 0.000 0.247 262 V C 2.046 178.017 176.094 -0.205 0.000 1.048 262 V CA 1.662 63.727 62.300 -0.392 0.000 1.049 262 V CB -0.726 31.020 31.823 -0.128 0.000 0.672 262 V HN 0.359 nan 8.190 nan 0.000 0.457 263 D N 1.007 121.282 120.400 -0.208 0.000 2.149 263 D HA -0.130 4.510 4.640 -0.000 0.000 0.198 263 D C 2.194 178.414 176.300 -0.133 0.000 0.990 263 D CA 1.709 55.645 54.000 -0.108 0.000 0.839 263 D CB -0.468 40.258 40.800 -0.123 0.000 0.948 263 D HN 0.478 nan 8.370 nan 0.000 0.460 264 G N 0.565 109.161 108.800 -0.340 0.000 2.453 264 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.215 264 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.215 264 G C 1.336 176.193 174.900 -0.072 0.000 1.201 264 G CA 0.529 45.452 45.100 -0.296 0.000 0.784 264 G HN 0.199 nan 8.290 nan 0.000 0.545 265 W N 0.519 121.645 121.300 -0.290 0.000 2.338 265 W HA -0.051 4.609 4.660 -0.000 0.000 0.304 265 W C 2.282 178.619 176.519 -0.303 0.000 1.212 265 W CA 0.912 57.998 57.345 -0.432 0.000 1.264 265 W CB -1.463 27.471 29.460 -0.875 0.000 1.142 265 W HN 0.492 nan 8.180 nan 0.000 0.512 266 H N 0.147 119.219 119.070 0.004 0.000 2.353 266 H HA -0.156 4.399 4.556 -0.000 0.000 0.300 266 H C 2.116 177.471 175.328 0.045 0.000 1.090 266 H CA 2.461 58.565 56.048 0.092 0.000 1.327 266 H CB -0.301 29.515 29.762 0.090 0.000 1.383 266 H HN 0.213 nan 8.280 nan 0.000 0.508 267 E N 0.071 120.251 120.200 -0.033 0.000 2.058 267 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 267 E C 1.973 178.514 176.600 -0.099 0.000 0.997 267 E CA 1.811 58.156 56.400 -0.091 0.000 0.801 267 E CB -0.097 29.573 29.700 -0.049 0.000 0.746 267 E HN 0.773 nan 8.360 nan 0.000 0.450 268 M N -1.078 118.488 119.600 -0.058 0.000 2.618 268 M HA 0.135 4.615 4.480 -0.000 0.000 0.240 268 M C -0.018 176.254 176.300 -0.047 0.000 1.123 268 M CA 0.801 56.073 55.300 -0.046 0.000 1.060 268 M CB 0.642 33.225 32.600 -0.027 0.000 1.535 268 M HN -0.200 nan 8.290 nan 0.000 0.507 269 D N 0.522 120.886 120.400 -0.060 0.000 3.671 269 D HA 0.340 4.980 4.640 -0.000 0.000 0.291 269 D C 1.006 177.262 176.300 -0.074 0.000 1.373 269 D CA 0.377 54.362 54.000 -0.025 0.000 0.753 269 D CB 0.368 41.204 40.800 0.061 0.000 1.338 269 D HN 0.196 nan 8.370 nan 0.000 0.690 270 A N 0.283 122.966 122.820 -0.229 0.000 2.023 270 A HA -0.264 4.056 4.320 -0.000 0.000 0.223 270 A C 1.877 179.392 177.584 -0.115 0.000 1.180 270 A CA 1.695 53.486 52.037 -0.409 0.000 0.659 270 A CB -0.101 18.733 19.000 -0.277 0.000 0.817 270 A HN 0.263 nan 8.150 nan 0.000 0.466 271 E N -0.024 120.159 120.200 -0.029 0.000 2.371 271 E HA 0.014 4.364 4.350 -0.000 0.000 0.194 271 E C 0.575 177.204 176.600 0.049 0.000 1.012 271 E CA -0.185 56.230 56.400 0.024 0.000 0.860 271 E CB -0.215 29.489 29.700 0.007 0.000 0.811 271 E HN 0.568 nan 8.360 nan 0.000 0.502 272 N N 1.357 120.097 118.700 0.067 0.000 2.447 272 N HA -0.033 4.707 4.740 -0.000 0.000 0.263 272 N C -1.732 173.796 175.510 0.031 0.000 1.226 272 N CA -0.928 52.144 53.050 0.037 0.000 0.906 272 N CB 1.191 39.712 38.487 0.057 0.000 1.060 272 N HN -0.033 nan 8.380 nan 0.000 0.468 273 P HA -0.094 nan 4.420 nan 0.000 0.219 273 P C 1.570 178.837 177.300 -0.055 0.000 1.150 273 P CA 0.778 63.875 63.100 -0.006 0.000 0.814 273 P CB 0.379 32.073 31.700 -0.010 0.000 0.787 274 L N -0.699 120.405 121.223 -0.198 0.000 2.447 274 L HA -0.126 4.214 4.340 -0.000 0.000 0.225 274 L C 1.733 178.448 176.870 -0.259 0.000 1.148 274 L CA 1.158 55.820 54.840 -0.296 0.000 0.808 274 L CB -0.746 41.016 42.059 -0.496 0.000 0.928 274 L HN 0.174 nan 8.230 nan 0.000 0.448 275 H N -2.203 116.966 119.070 0.164 0.000 2.785 275 H HA 0.235 4.791 4.556 -0.000 0.000 0.268 275 H C 0.288 175.678 175.328 0.104 0.000 1.153 275 H CA -0.407 55.764 56.048 0.206 0.000 1.111 275 H CB 0.244 30.198 29.762 0.319 0.000 1.633 275 H HN 0.183 nan 8.280 nan 0.000 0.576 276 Q N 2.901 122.772 119.800 0.118 0.000 2.349 276 Q HA 0.096 4.436 4.340 -0.000 0.000 0.287 276 Q C -1.944 173.988 176.000 -0.112 0.000 1.044 276 Q CA -1.264 54.506 55.803 -0.056 0.000 0.918 276 Q CB 0.732 29.474 28.738 0.006 0.000 1.242 276 Q HN 0.299 nan 8.270 nan 0.000 0.405 277 P HA 0.034 nan 4.420 nan 0.000 0.274 277 P C -0.607 176.670 177.300 -0.038 0.000 1.237 277 P CA -0.268 62.755 63.100 -0.130 0.000 0.793 277 P CB 0.898 32.494 31.700 -0.175 0.000 0.977 278 S N 1.835 117.541 115.700 0.009 0.000 2.429 278 S HA 0.380 4.850 4.470 -0.000 0.000 0.302 278 S C -1.746 172.888 174.600 0.056 0.000 1.115 278 S CA -1.802 56.431 58.200 0.054 0.000 1.095 278 S CB 0.675 63.941 63.200 0.111 0.000 0.987 278 S HN 0.145 nan 8.310 nan 0.000 0.474 279 P HA -0.064 nan 4.420 nan 0.000 0.215 279 P C 1.365 178.697 177.300 0.055 0.000 1.153 279 P CA 1.065 64.188 63.100 0.038 0.000 0.853 279 P CB 0.129 31.844 31.700 0.025 0.000 0.788 280 S N -0.609 115.152 115.700 0.101 0.000 2.355 280 S HA -0.124 4.346 4.470 -0.000 0.000 0.222 280 S C 1.777 176.421 174.600 0.075 0.000 1.031 280 S CA 0.905 59.182 58.200 0.129 0.000 0.993 280 S CB -1.155 62.228 63.200 0.306 0.000 0.859 280 S HN 0.062 nan 8.310 nan 0.000 0.453 281 L N 2.572 123.883 121.223 0.147 0.000 2.083 281 L HA -0.054 4.286 4.340 -0.000 0.000 0.209 281 L C 1.685 178.575 176.870 0.033 0.000 1.083 281 L CA 1.592 56.490 54.840 0.097 0.000 0.752 281 L CB -0.765 41.396 42.059 0.171 0.000 0.899 281 L HN 0.129 nan 8.230 nan 0.000 0.433 282 N N 0.025 118.749 118.700 0.039 0.000 2.080 282 N HA -0.213 4.527 4.740 -0.000 0.000 0.189 282 N C 1.805 177.328 175.510 0.022 0.000 1.036 282 N CA 1.530 54.597 53.050 0.030 0.000 0.846 282 N CB -0.302 38.199 38.487 0.023 0.000 1.015 282 N HN 0.385 nan 8.380 nan 0.000 0.423 283 K N 1.089 121.494 120.400 0.009 0.000 2.001 283 K HA -0.104 4.216 4.320 -0.000 0.000 0.214 283 K C 2.098 178.686 176.600 -0.021 0.000 1.050 283 K CA 1.125 57.410 56.287 -0.004 0.000 0.934 283 K CB -0.298 32.198 32.500 -0.007 0.000 0.718 283 K HN 0.068 nan 8.250 nan 0.000 0.443 284 L N 0.561 121.746 121.223 -0.062 0.000 2.013 284 L HA -0.233 4.107 4.340 -0.000 0.000 0.212 284 L C 2.447 179.314 176.870 -0.005 0.000 1.073 284 L CA 1.216 55.997 54.840 -0.097 0.000 0.753 284 L CB -0.460 41.445 42.059 -0.256 0.000 0.890 284 L HN 0.113 nan 8.230 nan 0.000 0.432 285 V N -0.124 119.829 119.914 0.066 0.000 2.427 285 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 285 V C 2.665 178.880 176.094 0.201 0.000 1.051 285 V CA 1.694 64.130 62.300 0.227 0.000 1.048 285 V CB -0.781 31.135 31.823 0.156 0.000 0.666 285 V HN 0.488 nan 8.190 nan 0.000 0.456 286 A N -0.553 122.320 122.820 0.088 0.000 2.015 286 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 286 A C 2.014 179.607 177.584 0.016 0.000 1.163 286 A CA 1.424 53.496 52.037 0.059 0.000 0.646 286 A CB -0.352 18.668 19.000 0.032 0.000 0.806 286 A HN 0.616 nan 8.150 nan 0.000 0.448 287 E N -0.750 119.439 120.200 -0.017 0.000 2.489 287 E HA 0.027 4.376 4.350 -0.000 0.000 0.193 287 E C 0.104 176.609 176.600 -0.158 0.000 1.057 287 E CA -0.168 56.191 56.400 -0.069 0.000 0.866 287 E CB 0.026 29.687 29.700 -0.065 0.000 0.916 287 E HN 0.511 nan 8.360 nan 0.000 0.500 288 N N 1.060 119.618 118.700 -0.236 0.000 2.878 288 N HA -0.169 4.571 4.740 -0.000 0.000 0.247 288 N C -0.998 174.019 175.510 -0.822 0.000 1.021 288 N CA 0.816 53.451 53.050 -0.691 0.000 0.873 288 N CB -0.653 37.556 38.487 -0.463 0.000 1.128 288 N HN 0.193 nan 8.380 nan 0.000 0.571 289 K N 0.659 120.830 120.400 -0.381 0.000 2.184 289 K HA 0.166 4.485 4.320 -0.000 0.000 0.259 289 K C 0.270 176.870 176.600 -0.000 0.000 1.119 289 K CA -0.226 55.941 56.287 -0.200 0.000 0.991 289 K CB -0.071 32.365 32.500 -0.107 0.000 1.522 289 K HN 0.022 nan 8.250 nan 0.000 0.405 290 F N 1.154 121.088 119.950 -0.027 0.000 2.732 290 F HA 0.186 4.713 4.527 -0.000 0.000 0.303 290 F C 1.480 177.273 175.800 -0.011 0.000 1.110 290 F CA -0.412 57.571 58.000 -0.027 0.000 1.355 290 F CB -0.505 38.473 39.000 -0.038 0.000 1.081 290 F HN 0.729 nan 8.300 nan 0.000 0.565 291 G N 0.385 109.284 108.800 0.166 0.000 2.472 291 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.205 291 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.205 291 G C 0.977 175.833 174.900 -0.075 0.000 1.270 291 G CA -0.263 44.903 45.100 0.109 0.000 0.974 291 G HN 0.099 nan 8.290 nan 0.000 0.542 292 K N 0.376 120.589 120.400 -0.312 0.000 2.144 292 K HA -0.191 4.128 4.320 -0.000 0.000 0.209 292 K C 2.561 179.057 176.600 -0.173 0.000 1.047 292 K CA 1.985 58.007 56.287 -0.441 0.000 0.927 292 K CB -0.241 32.038 32.500 -0.369 0.000 0.716 292 K HN 0.485 nan 8.250 nan 0.000 0.454 293 K N 0.034 120.384 120.400 -0.084 0.000 2.044 293 K HA -0.136 4.184 4.320 -0.000 0.000 0.210 293 K C 1.926 178.526 176.600 0.001 0.000 1.049 293 K CA 1.950 58.224 56.287 -0.022 0.000 0.927 293 K CB -0.247 32.277 32.500 0.041 0.000 0.713 293 K HN 0.333 nan 8.250 nan 0.000 0.443 294 T N -2.746 111.815 114.554 0.011 0.000 3.186 294 T HA 0.299 4.649 4.350 -0.000 0.000 0.257 294 T C 1.093 175.789 174.700 -0.007 0.000 1.029 294 T CA 0.171 62.254 62.100 -0.028 0.000 0.916 294 T CB 0.636 69.423 68.868 -0.135 0.000 1.041 294 T HN 0.393 nan 8.240 nan 0.000 0.562 295 G N 0.953 109.764 108.800 0.019 0.000 2.189 295 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.267 295 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.267 295 G C -0.157 174.886 174.900 0.238 0.000 0.975 295 G CA 0.504 45.665 45.100 0.103 0.000 0.644 295 G HN 0.971 nan 8.290 nan 0.000 0.537 296 E N -1.539 118.779 120.200 0.196 0.000 2.422 296 E HA 0.530 4.880 4.350 -0.000 0.000 0.289 296 E C 0.432 177.142 176.600 0.183 0.000 0.985 296 E CA 0.053 56.614 56.400 0.269 0.000 0.812 296 E CB 0.471 30.250 29.700 0.132 0.000 1.226 296 E HN 0.683 nan 8.360 nan 0.000 0.419 297 G N 2.149 111.109 108.800 0.266 0.000 3.193 297 G HA2 0.152 4.112 3.960 -0.000 0.000 0.186 297 G HA3 0.152 4.112 3.960 -0.000 0.000 0.186 297 G C 0.024 174.930 174.900 0.009 0.000 1.536 297 G CA -0.179 45.004 45.100 0.138 0.000 0.943 297 G HN 0.423 nan 8.290 nan 0.000 0.781 298 F N 0.063 120.061 119.950 0.079 0.000 2.512 298 F HA 0.412 4.938 4.527 -0.000 0.000 0.296 298 F C 0.367 175.971 175.800 -0.328 0.000 1.110 298 F CA 0.448 58.352 58.000 -0.160 0.000 1.446 298 F CB 0.245 39.092 39.000 -0.256 0.000 1.092 298 F HN -0.011 nan 8.300 nan 0.000 0.554 299 Y N -0.496 119.961 120.300 0.261 0.000 2.602 299 Y HA 0.455 5.005 4.550 -0.000 0.000 0.342 299 Y C -0.018 175.834 175.900 -0.079 0.000 1.029 299 Y CA -2.062 56.033 58.100 -0.008 0.000 1.080 299 Y CB 0.931 39.274 38.460 -0.195 0.000 1.284 299 Y HN -0.392 nan 8.280 nan 0.000 0.485 300 K N 0.745 121.113 120.400 -0.052 0.000 2.095 300 K HA 0.548 4.868 4.320 -0.000 0.000 0.252 300 K C -1.623 174.788 176.600 -0.316 0.000 0.977 300 K CA -0.655 55.615 56.287 -0.028 0.000 0.900 300 K CB 1.162 33.663 32.500 0.001 0.000 1.060 300 K HN 0.516 nan 8.250 nan 0.000 0.449 301 Y N 0.045 120.394 120.300 0.082 0.000 2.634 301 Y HA 0.289 4.839 4.550 -0.000 0.000 0.340 301 Y C 0.385 176.312 175.900 0.045 0.000 1.058 301 Y CA -1.044 57.097 58.100 0.068 0.000 1.081 301 Y CB 1.220 39.731 38.460 0.084 0.000 1.295 301 Y HN 0.432 nan 8.280 nan 0.000 0.487 302 K N 0.000 120.520 120.400 0.200 0.000 2.780 302 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 302 K CA 0.000 56.356 56.287 0.115 0.000 0.838 302 K CB 0.000 32.554 32.500 0.090 0.000 1.064 302 K HN 0.000 nan 8.250 nan 0.000 0.543