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 3fw4_1_A DATA FIRST_RESID 5 DATA SEQUENCE SDLIPAPPLS KVPLQQNFQD NQFQGKWYVV GLAGNAILRE DKDPQKMYAT DATA SEQUENCE IYELKEDKSY NVTSVLFRKK KcDYWIRTFV PGSQPGEFTL GNIKSYPGLT DATA SEQUENCE SYLVRVVSTN YNQHAMVFFK KVSQNREYFK ITLYGRTKEL TSELKENFIR DATA SEQUENCE FSKSLGLPEN HIVFPVPIDQ cIDG 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.601 174.600 0.002 0.000 1.055 5 S CA 0.000 58.209 58.200 0.016 0.000 1.107 5 S CB 0.000 63.210 63.200 0.016 0.000 0.593 6 D N 1.668 122.074 120.400 0.011 0.000 2.303 6 D HA 0.679 5.319 4.640 0.000 0.000 0.236 6 D C -0.916 175.388 176.300 0.006 0.000 1.068 6 D CA 0.089 54.091 54.000 0.004 0.000 0.830 6 D CB 1.069 41.875 40.800 0.011 0.000 1.109 6 D HN 0.211 nan 8.370 nan 0.000 0.496 7 L N 2.075 123.287 121.223 -0.017 0.000 2.370 7 L HA 0.520 4.860 4.340 0.000 0.000 0.266 7 L C 0.082 176.941 176.870 -0.018 0.000 1.002 7 L CA -1.094 53.733 54.840 -0.021 0.000 0.818 7 L CB 2.167 44.182 42.059 -0.073 0.000 1.325 7 L HN 0.168 nan 8.230 nan 0.000 0.418 8 I N 3.424 123.982 120.570 -0.021 0.000 2.598 8 I HA 0.076 4.246 4.170 0.000 0.000 0.284 8 I C -1.900 174.293 176.117 0.126 0.000 1.140 8 I CA -1.325 59.986 61.300 0.018 0.000 1.420 8 I CB 0.514 38.501 38.000 -0.022 0.000 1.387 8 I HN 0.263 nan 8.210 nan 0.000 0.553 9 P HA 0.061 nan 4.420 nan 0.000 0.269 9 P C -0.613 176.674 177.300 -0.022 0.000 1.209 9 P CA -0.316 62.795 63.100 0.019 0.000 0.776 9 P CB 0.557 32.234 31.700 -0.039 0.000 0.876 10 A N 4.784 127.560 122.820 -0.074 0.000 2.477 10 A HA 0.374 4.694 4.320 0.000 0.000 0.246 10 A C -1.806 175.535 177.584 -0.405 0.000 1.078 10 A CA -0.857 50.961 52.037 -0.366 0.000 0.770 10 A CB -1.098 17.849 19.000 -0.088 0.000 1.011 10 A HN 0.436 nan 8.150 nan 0.000 0.494 11 P HA 0.301 nan 4.420 nan 0.000 0.274 11 P C -2.668 174.465 177.300 -0.278 0.000 1.231 11 P CA -1.265 61.592 63.100 -0.404 0.000 0.790 11 P CB -0.121 31.282 31.700 -0.494 0.000 0.951 12 P HA 0.070 nan 4.420 nan 0.000 0.269 12 P C 0.970 178.144 177.300 -0.211 0.000 1.209 12 P CA -0.268 62.731 63.100 -0.169 0.000 0.776 12 P CB 0.562 32.182 31.700 -0.132 0.000 0.876 13 L N 2.378 123.496 121.223 -0.174 0.000 2.187 13 L HA -0.208 4.132 4.340 0.000 0.000 0.213 13 L C 2.631 179.388 176.870 -0.188 0.000 1.100 13 L CA 2.268 56.986 54.840 -0.203 0.000 0.765 13 L CB -1.635 40.347 42.059 -0.128 0.000 0.904 13 L HN 0.481 nan 8.230 nan 0.000 0.437 14 S N -1.071 114.544 115.700 -0.143 0.000 2.419 14 S HA -0.236 4.234 4.470 0.000 0.000 0.235 14 S C 1.832 176.361 174.600 -0.118 0.000 1.019 14 S CA 1.074 59.206 58.200 -0.114 0.000 0.982 14 S CB -0.442 62.704 63.200 -0.090 0.000 0.789 14 S HN 0.484 nan 8.310 nan 0.000 0.490 15 K N 0.646 120.950 120.400 -0.160 0.000 2.444 15 K HA 0.230 4.550 4.320 0.000 0.000 0.193 15 K C -0.554 175.966 176.600 -0.133 0.000 1.024 15 K CA 0.109 56.306 56.287 -0.149 0.000 1.077 15 K CB 0.359 32.738 32.500 -0.202 0.000 0.833 15 K HN 0.234 nan 8.250 nan 0.000 0.517 16 V N 3.755 123.547 119.914 -0.204 0.000 2.293 16 V HA 0.191 4.311 4.120 0.000 0.000 0.275 16 V C -2.352 173.679 176.094 -0.104 0.000 1.021 16 V CA -2.122 60.075 62.300 -0.173 0.000 0.815 16 V CB 0.772 32.212 31.823 -0.637 0.000 1.025 16 V HN 0.012 nan 8.190 nan 0.000 0.448 17 P HA 0.219 nan 4.420 nan 0.000 0.270 17 P C -0.716 176.515 177.300 -0.115 0.000 1.223 17 P CA -0.350 62.698 63.100 -0.087 0.000 0.785 17 P CB 0.708 32.343 31.700 -0.108 0.000 0.923 18 L N 1.421 122.582 121.223 -0.103 0.000 2.334 18 L HA 0.436 4.776 4.340 0.000 0.000 0.276 18 L C -0.366 176.457 176.870 -0.078 0.000 1.014 18 L CA -0.930 53.844 54.840 -0.111 0.000 0.815 18 L CB 1.605 43.598 42.059 -0.110 0.000 1.268 18 L HN 0.167 nan 8.230 nan 0.000 0.428 19 Q N 2.848 122.604 119.800 -0.072 0.000 2.286 19 Q HA 0.186 4.526 4.340 0.000 0.000 0.265 19 Q C -0.679 175.365 176.000 0.074 0.000 1.080 19 Q CA 0.403 56.212 55.803 0.011 0.000 0.906 19 Q CB 0.500 29.277 28.738 0.065 0.000 1.227 19 Q HN 0.645 nan 8.270 nan 0.000 0.409 20 Q N 3.513 123.352 119.800 0.065 0.000 2.373 20 Q HA 0.186 4.526 4.340 0.000 0.000 0.255 20 Q C -0.471 175.609 176.000 0.134 0.000 0.980 20 Q CA 0.659 56.508 55.803 0.077 0.000 0.882 20 Q CB 0.570 29.335 28.738 0.046 0.000 1.249 20 Q HN 0.806 nan 8.270 nan 0.000 0.438 21 N N 2.201 120.976 118.700 0.126 0.000 2.738 21 N HA -0.277 4.463 4.740 0.000 0.000 0.249 21 N C -1.136 174.495 175.510 0.203 0.000 1.047 21 N CA 0.620 53.749 53.050 0.131 0.000 0.707 21 N CB -1.761 36.783 38.487 0.095 0.000 0.937 21 N HN 0.551 nan 8.380 nan 0.000 0.545 22 F N 1.779 121.790 119.950 0.102 0.000 2.557 22 F HA 0.002 4.529 4.527 0.000 0.000 0.384 22 F C 0.817 176.717 175.800 0.166 0.000 1.057 22 F CA 0.067 58.172 58.000 0.176 0.000 1.169 22 F CB 0.534 39.591 39.000 0.094 0.000 1.070 22 F HN -0.002 nan 8.300 nan 0.000 0.554 23 Q N 6.531 126.071 119.800 -0.433 0.000 2.406 23 Q HA 0.051 4.391 4.340 0.000 0.000 0.242 23 Q C 0.863 176.485 176.000 -0.631 0.000 1.036 23 Q CA -0.244 55.275 55.803 -0.475 0.000 0.904 23 Q CB 0.822 29.224 28.738 -0.560 0.000 1.244 23 Q HN 0.776 nan 8.270 nan 0.000 0.478 24 D N 2.148 122.351 120.400 -0.328 0.000 2.178 24 D HA -0.215 4.425 4.640 0.000 0.000 0.201 24 D C 0.963 177.384 176.300 0.202 0.000 0.980 24 D CA 1.093 55.140 54.000 0.078 0.000 0.842 24 D CB -0.019 40.979 40.800 0.330 0.000 0.948 24 D HN 0.426 nan 8.370 nan 0.000 0.472 25 N N 1.025 119.751 118.700 0.043 0.000 2.270 25 N HA -0.200 4.540 4.740 0.000 0.000 0.181 25 N C 1.617 177.153 175.510 0.043 0.000 1.016 25 N CA 0.885 53.970 53.050 0.059 0.000 0.870 25 N CB -0.659 37.824 38.487 -0.006 0.000 0.979 25 N HN 0.353 nan 8.380 nan 0.000 0.431 26 Q N -0.874 118.880 119.800 -0.078 0.000 2.378 26 Q HA 0.069 4.409 4.340 0.000 0.000 0.205 26 Q C 0.974 177.107 176.000 0.221 0.000 0.954 26 Q CA 0.411 56.154 55.803 -0.100 0.000 0.901 26 Q CB -0.120 28.277 28.738 -0.568 0.000 0.981 26 Q HN 0.382 nan 8.270 nan 0.000 0.483 27 F N 1.447 121.522 119.950 0.209 0.000 2.780 27 F HA 0.039 4.566 4.527 -0.000 0.000 0.299 27 F C 0.752 176.730 175.800 0.298 0.000 1.146 27 F CA -0.050 58.184 58.000 0.389 0.000 1.428 27 F CB 0.496 39.720 39.000 0.373 0.000 1.115 27 F HN -0.040 nan 8.300 nan 0.000 0.583 28 Q N 0.546 120.515 119.800 0.282 0.000 2.432 28 Q HA 0.413 4.753 4.340 0.000 0.000 0.264 28 Q C 0.554 176.526 176.000 -0.046 0.000 1.035 28 Q CA 0.758 56.676 55.803 0.192 0.000 0.908 28 Q CB 0.626 29.485 28.738 0.201 0.000 1.280 28 Q HN 0.438 nan 8.270 nan 0.000 0.455 29 G N 0.945 109.709 108.800 -0.060 0.000 2.409 29 G HA2 -0.178 3.782 3.960 0.000 0.000 0.421 29 G HA3 -0.178 3.782 3.960 0.000 0.000 0.421 29 G C -1.334 173.381 174.900 -0.308 0.000 1.259 29 G CA -0.856 44.119 45.100 -0.208 0.000 1.011 29 G HN 0.512 nan 8.290 nan 0.000 0.497 30 K N -0.292 119.861 120.400 -0.411 0.000 2.276 30 K HA 0.465 4.785 4.320 0.000 0.000 0.283 30 K C -1.017 175.177 176.600 -0.676 0.000 1.044 30 K CA -0.426 55.594 56.287 -0.445 0.000 0.944 30 K CB 0.501 32.746 32.500 -0.426 0.000 1.012 30 K HN 0.414 nan 8.250 nan 0.000 0.472 31 W N 3.424 124.433 121.300 -0.485 0.000 2.702 31 W HA 0.301 4.961 4.660 -0.000 0.000 0.331 31 W C -0.790 175.468 176.519 -0.435 0.000 1.049 31 W CA -0.725 56.326 57.345 -0.489 0.000 1.230 31 W CB 0.949 29.934 29.460 -0.791 0.000 1.408 31 W HN 0.443 nan 8.180 nan 0.000 0.492 32 Y N 1.421 121.807 120.300 0.144 0.000 2.299 32 Y HA 0.365 4.915 4.550 -0.000 0.000 0.326 32 Y C 0.484 176.467 175.900 0.138 0.000 1.164 32 Y CA -0.926 57.224 58.100 0.083 0.000 1.234 32 Y CB 0.695 39.188 38.460 0.055 0.000 1.219 32 Y HN -0.015 nan 8.280 nan 0.000 0.497 33 V N 5.118 125.095 119.914 0.104 0.000 2.313 33 V HA -0.012 4.108 4.120 0.000 0.000 0.252 33 V C 0.886 176.971 176.094 -0.015 0.000 1.112 33 V CA -0.085 62.186 62.300 -0.048 0.000 0.984 33 V CB -0.230 31.226 31.823 -0.613 0.000 1.157 33 V HN 0.870 nan 8.190 nan 0.000 0.493 34 V N 2.057 121.999 119.914 0.047 0.000 3.052 34 V HA 0.472 4.592 4.120 0.000 0.000 0.254 34 V C 0.890 177.004 176.094 0.032 0.000 1.100 34 V CA 1.073 63.416 62.300 0.072 0.000 1.112 34 V CB -0.148 31.743 31.823 0.114 0.000 0.738 34 V HN 0.701 nan 8.190 nan 0.000 0.469 35 G N -0.230 108.426 108.800 -0.239 0.000 2.667 35 G HA2 0.676 4.636 3.960 0.000 0.000 0.298 35 G HA3 0.676 4.636 3.960 0.000 0.000 0.298 35 G C -1.827 172.828 174.900 -0.409 0.000 1.377 35 G CA -0.659 44.103 45.100 -0.563 0.000 0.964 35 G HN 0.199 nan 8.290 nan 0.000 0.493 36 L N 0.943 122.084 121.223 -0.137 0.000 2.438 36 L HA 0.778 5.118 4.340 0.000 0.000 0.270 36 L C -0.236 176.736 176.870 0.171 0.000 0.972 36 L CA -0.844 54.048 54.840 0.087 0.000 0.831 36 L CB 2.150 44.246 42.059 0.062 0.000 1.273 36 L HN 0.808 nan 8.230 nan 0.000 0.405 37 A N 2.566 125.522 122.820 0.227 0.000 2.475 37 A HA 1.008 5.328 4.320 0.000 0.000 0.301 37 A C -0.535 177.025 177.584 -0.040 0.000 1.059 37 A CA -0.025 52.038 52.037 0.044 0.000 0.710 37 A CB 2.099 21.028 19.000 -0.119 0.000 1.288 37 A HN 0.841 nan 8.150 nan 0.000 0.408 38 G N 0.420 109.140 108.800 -0.133 0.000 2.325 38 G HA2 0.402 4.362 3.960 0.000 0.000 0.297 38 G HA3 0.402 4.362 3.960 0.000 0.000 0.297 38 G C -0.064 174.653 174.900 -0.304 0.000 1.448 38 G CA 0.071 44.929 45.100 -0.402 0.000 0.838 38 G HN 1.184 nan 8.290 nan 0.000 0.579 39 N N -0.682 117.658 118.700 -0.600 0.000 2.459 39 N HA 0.133 4.873 4.740 0.000 0.000 0.181 39 N C 1.580 177.141 175.510 0.084 0.000 1.046 39 N CA 1.666 54.564 53.050 -0.253 0.000 0.904 39 N CB 0.087 38.432 38.487 -0.237 0.000 0.964 39 N HN 0.908 nan 8.380 nan 0.000 0.444 40 A N -0.109 122.748 122.820 0.062 0.000 2.390 40 A HA 0.340 4.660 4.320 0.000 0.000 0.232 40 A C 0.296 177.873 177.584 -0.011 0.000 1.233 40 A CA -0.361 51.725 52.037 0.081 0.000 0.907 40 A CB 0.171 19.192 19.000 0.034 0.000 0.967 40 A HN 0.135 nan 8.150 nan 0.000 0.512 41 I N 2.106 122.669 120.570 -0.012 0.000 2.312 41 I HA 0.297 4.467 4.170 0.000 0.000 0.291 41 I C -0.748 175.241 176.117 -0.212 0.000 1.031 41 I CA -0.255 61.000 61.300 -0.075 0.000 1.293 41 I CB 0.849 38.823 38.000 -0.044 0.000 1.403 41 I HN 0.010 nan 8.210 nan 0.000 0.484 42 L N 6.379 127.472 121.223 -0.216 0.000 2.362 42 L HA 0.444 4.784 4.340 0.000 0.000 0.275 42 L C 0.368 177.145 176.870 -0.154 0.000 0.998 42 L CA -0.683 53.983 54.840 -0.291 0.000 0.820 42 L CB 1.769 43.686 42.059 -0.237 0.000 1.270 42 L HN 0.628 nan 8.230 nan 0.000 0.415 43 R N 3.023 123.443 120.500 -0.134 0.000 2.537 43 R HA 0.203 4.543 4.340 0.000 0.000 0.280 43 R C -0.503 175.771 176.300 -0.042 0.000 1.058 43 R CA 0.071 56.139 56.100 -0.053 0.000 1.057 43 R CB 0.607 30.894 30.300 -0.021 0.000 0.973 43 R HN 0.760 nan 8.270 nan 0.000 0.438 44 E N 3.256 123.445 120.200 -0.018 0.000 2.302 44 E HA 0.137 4.487 4.350 0.000 0.000 0.263 44 E C -1.076 175.526 176.600 0.003 0.000 0.897 44 E CA -0.836 55.556 56.400 -0.014 0.000 0.809 44 E CB 1.639 31.325 29.700 -0.024 0.000 1.270 44 E HN 0.543 nan 8.360 nan 0.000 0.410 45 D N 2.364 122.768 120.400 0.006 0.000 2.347 45 D HA -0.093 4.547 4.640 0.000 0.000 0.213 45 D C 1.869 178.175 176.300 0.010 0.000 0.985 45 D CA 0.931 54.939 54.000 0.014 0.000 0.879 45 D CB 0.373 41.182 40.800 0.015 0.000 0.919 45 D HN 0.603 nan 8.370 nan 0.000 0.526 46 K N 1.161 121.562 120.400 0.003 0.000 2.057 46 K HA -0.016 4.304 4.320 0.000 0.000 0.206 46 K C 1.116 177.716 176.600 0.001 0.000 1.050 46 K CA 1.739 58.026 56.287 0.000 0.000 0.935 46 K CB -0.765 31.732 32.500 -0.006 0.000 0.715 46 K HN 0.380 nan 8.250 nan 0.000 0.439 47 D N 1.440 121.841 120.400 0.001 0.000 2.472 47 D HA 0.489 5.129 4.640 0.000 0.000 0.248 47 D C -3.036 173.271 176.300 0.012 0.000 1.271 47 D CA -1.243 52.759 54.000 0.003 0.000 0.888 47 D CB 0.737 41.531 40.800 -0.010 0.000 1.337 47 D HN 0.225 nan 8.370 nan 0.000 0.526 48 P HA 0.145 nan 4.420 nan 0.000 0.264 48 P C 0.175 177.506 177.300 0.052 0.000 1.183 48 P CA 0.039 63.164 63.100 0.041 0.000 0.763 48 P CB 0.734 32.466 31.700 0.053 0.000 0.807 49 Q N 2.791 122.627 119.800 0.060 0.000 2.311 49 Q HA 0.037 4.377 4.340 0.000 0.000 0.272 49 Q C -0.379 175.692 176.000 0.118 0.000 1.012 49 Q CA 0.177 56.027 55.803 0.079 0.000 0.891 49 Q CB 0.367 29.157 28.738 0.086 0.000 1.201 49 Q HN 0.261 nan 8.270 nan 0.000 0.391 50 K N 3.576 124.058 120.400 0.138 0.000 2.185 50 K HA 0.169 4.489 4.320 0.000 0.000 0.271 50 K C -0.018 176.726 176.600 0.240 0.000 1.013 50 K CA -0.395 55.997 56.287 0.175 0.000 0.943 50 K CB 0.825 33.442 32.500 0.196 0.000 0.998 50 K HN 0.667 nan 8.250 nan 0.000 0.468 51 M N 3.877 123.601 119.600 0.205 0.000 2.251 51 M HA 0.009 4.489 4.480 0.000 0.000 0.343 51 M C -0.981 175.505 176.300 0.311 0.000 1.245 51 M CA 0.407 55.830 55.300 0.205 0.000 1.061 51 M CB 0.181 32.861 32.600 0.134 0.000 1.723 51 M HN 0.572 nan 8.290 nan 0.000 0.449 52 Y N 2.849 123.271 120.300 0.204 0.000 2.662 52 Y HA 0.921 5.471 4.550 0.000 0.000 0.335 52 Y C -1.327 174.688 175.900 0.191 0.000 1.066 52 Y CA -1.325 56.895 58.100 0.200 0.000 1.116 52 Y CB 0.865 39.469 38.460 0.241 0.000 1.308 52 Y HN 0.727 nan 8.280 nan 0.000 0.502 53 A N 0.509 123.441 122.820 0.186 0.000 2.413 53 A HA 0.845 5.165 4.320 0.000 0.000 0.307 53 A C -1.174 176.388 177.584 -0.037 0.000 1.087 53 A CA -0.799 51.223 52.037 -0.025 0.000 0.750 53 A CB 1.426 20.334 19.000 -0.154 0.000 1.296 53 A HN 0.785 nan 8.150 nan 0.000 0.423 54 T N 1.484 115.977 114.554 -0.102 0.000 2.879 54 T HA 0.539 4.889 4.350 0.000 0.000 0.290 54 T C -0.946 173.664 174.700 -0.149 0.000 0.993 54 T CA -0.027 61.988 62.100 -0.142 0.000 0.975 54 T CB 0.748 69.604 68.868 -0.019 0.000 0.981 54 T HN 0.388 nan 8.240 nan 0.000 0.439 55 I N 3.172 123.609 120.570 -0.223 0.000 2.339 55 I HA 0.370 4.540 4.170 0.000 0.000 0.290 55 I C -0.821 175.168 176.117 -0.213 0.000 0.994 55 I CA -0.585 60.621 61.300 -0.157 0.000 1.191 55 I CB 0.762 38.673 38.000 -0.148 0.000 1.343 55 I HN 0.595 nan 8.210 nan 0.000 0.458 56 Y N 4.785 124.995 120.300 -0.149 0.000 2.335 56 Y HA 0.500 5.050 4.550 0.000 0.000 0.339 56 Y C 0.106 176.029 175.900 0.039 0.000 0.987 56 Y CA -0.476 57.542 58.100 -0.137 0.000 1.140 56 Y CB 1.094 39.388 38.460 -0.277 0.000 1.173 56 Y HN 0.484 nan 8.280 nan 0.000 0.486 57 E N 4.259 124.609 120.200 0.250 0.000 2.218 57 E HA 0.336 4.686 4.350 0.000 0.000 0.263 57 E C -1.142 175.662 176.600 0.339 0.000 0.879 57 E CA -0.700 55.845 56.400 0.242 0.000 0.762 57 E CB 2.048 31.801 29.700 0.087 0.000 1.166 57 E HN 0.533 nan 8.360 nan 0.000 0.415 58 L N 3.521 124.917 121.223 0.289 0.000 2.410 58 L HA 0.181 4.521 4.340 0.000 0.000 0.273 58 L C 0.435 177.339 176.870 0.055 0.000 1.152 58 L CA 0.271 55.165 54.840 0.091 0.000 0.855 58 L CB 0.346 42.427 42.059 0.038 0.000 1.129 58 L HN 0.369 nan 8.230 nan 0.000 0.463 59 K N 1.649 122.063 120.400 0.024 0.000 2.209 59 K HA 0.283 4.604 4.320 0.000 0.000 0.238 59 K C 1.260 177.870 176.600 0.017 0.000 1.028 59 K CA 0.181 56.483 56.287 0.026 0.000 0.935 59 K CB 0.499 33.017 32.500 0.031 0.000 1.162 59 K HN 0.592 nan 8.250 nan 0.000 0.485 60 E N 1.150 121.361 120.200 0.018 0.000 2.118 60 E HA -0.199 4.151 4.350 0.000 0.000 0.195 60 E C 1.053 177.664 176.600 0.018 0.000 0.992 60 E CA 2.038 58.448 56.400 0.016 0.000 0.804 60 E CB -0.866 28.843 29.700 0.015 0.000 0.741 60 E HN 0.760 nan 8.360 nan 0.000 0.458 61 D N -1.281 119.133 120.400 0.024 0.000 2.325 61 D HA 0.122 4.762 4.640 0.000 0.000 0.234 61 D C 0.361 176.682 176.300 0.034 0.000 1.122 61 D CA 0.318 54.337 54.000 0.031 0.000 0.850 61 D CB 0.468 41.291 40.800 0.039 0.000 0.921 61 D HN 0.174 nan 8.370 nan 0.000 0.513 62 K N -1.272 119.138 120.400 0.016 0.000 3.446 62 K HA -0.138 4.182 4.320 0.000 0.000 0.312 62 K C -0.450 176.142 176.600 -0.013 0.000 1.329 62 K CA 0.769 57.056 56.287 -0.000 0.000 0.935 62 K CB -2.201 30.317 32.500 0.031 0.000 1.281 62 K HN 0.242 nan 8.250 nan 0.000 0.457 63 S N -0.329 115.381 115.700 0.017 0.000 2.616 63 S HA 0.495 4.965 4.470 0.000 0.000 0.277 63 S C -0.173 174.422 174.600 -0.007 0.000 1.234 63 S CA -0.669 57.569 58.200 0.063 0.000 1.028 63 S CB 0.540 63.817 63.200 0.128 0.000 0.988 63 S HN 0.206 nan 8.310 nan 0.000 0.522 64 Y N 1.932 122.319 120.300 0.144 0.000 2.304 64 Y HA 0.202 4.752 4.550 0.000 0.000 0.328 64 Y C 1.117 176.975 175.900 -0.069 0.000 1.123 64 Y CA -0.261 57.869 58.100 0.050 0.000 1.218 64 Y CB 0.671 39.152 38.460 0.035 0.000 1.207 64 Y HN 0.581 nan 8.280 nan 0.000 0.495 65 N N 3.054 121.811 118.700 0.096 0.000 2.414 65 N HA 0.246 4.986 4.740 0.000 0.000 0.256 65 N C -1.675 173.709 175.510 -0.210 0.000 1.029 65 N CA -0.191 52.827 53.050 -0.054 0.000 0.948 65 N CB 0.749 39.220 38.487 -0.027 0.000 1.102 65 N HN 0.337 nan 8.380 nan 0.000 0.496 66 V N 3.585 123.247 119.914 -0.419 0.000 2.313 66 V HA 0.244 4.364 4.120 0.000 0.000 0.278 66 V C -0.029 175.755 176.094 -0.517 0.000 1.017 66 V CA -0.511 61.371 62.300 -0.697 0.000 0.823 66 V CB 1.091 32.182 31.823 -1.219 0.000 1.010 66 V HN 0.578 nan 8.190 nan 0.000 0.443 67 T N 3.586 117.880 114.554 -0.432 0.000 2.771 67 T HA 0.516 4.866 4.350 0.000 0.000 0.281 67 T C 0.035 174.460 174.700 -0.460 0.000 0.982 67 T CA -0.332 61.550 62.100 -0.363 0.000 0.978 67 T CB 1.414 70.169 68.868 -0.189 0.000 0.930 67 T HN 0.569 nan 8.240 nan 0.000 0.447 68 S N 1.723 116.970 115.700 -0.755 0.000 2.532 68 S HA 0.764 5.234 4.470 0.000 0.000 0.301 68 S C -0.870 173.260 174.600 -0.783 0.000 1.083 68 S CA -0.746 56.893 58.200 -0.936 0.000 1.025 68 S CB 1.996 64.175 63.200 -1.701 0.000 1.056 68 S HN 0.586 nan 8.310 nan 0.000 0.494 69 V N 4.091 123.779 119.914 -0.376 0.000 2.686 69 V HA 0.792 4.912 4.120 0.000 0.000 0.306 69 V C -1.871 174.274 176.094 0.085 0.000 1.065 69 V CA -0.784 61.374 62.300 -0.236 0.000 0.894 69 V CB 1.448 33.006 31.823 -0.440 0.000 1.004 69 V HN 0.777 nan 8.190 nan 0.000 0.424 70 L N 4.131 125.467 121.223 0.188 0.000 2.371 70 L HA 0.757 5.097 4.340 0.000 0.000 0.262 70 L C -1.134 175.848 176.870 0.186 0.000 1.006 70 L CA -0.648 54.337 54.840 0.242 0.000 0.818 70 L CB 1.703 43.895 42.059 0.220 0.000 1.354 70 L HN 0.551 nan 8.230 nan 0.000 0.415 71 F N 2.461 122.437 119.950 0.044 0.000 2.390 71 F HA 0.706 5.233 4.527 0.000 0.000 0.361 71 F C 0.022 175.827 175.800 0.008 0.000 1.124 71 F CA -0.260 57.751 58.000 0.018 0.000 1.149 71 F CB 0.327 39.348 39.000 0.034 0.000 1.160 71 F HN 0.802 nan 8.300 nan 0.000 0.501 72 R N 4.538 124.826 120.500 -0.353 0.000 2.564 72 R HA 0.514 4.854 4.340 0.000 0.000 0.284 72 R C -0.020 176.055 176.300 -0.376 0.000 1.031 72 R CA 0.098 55.980 56.100 -0.363 0.000 0.904 72 R CB 1.409 31.596 30.300 -0.188 0.000 1.199 72 R HN 0.630 nan 8.270 nan 0.000 0.443 73 K N 2.674 122.855 120.400 -0.366 0.000 3.077 73 K HA -0.264 4.056 4.320 0.000 0.000 0.264 73 K C 0.218 176.679 176.600 -0.231 0.000 1.008 73 K CA 1.919 58.061 56.287 -0.242 0.000 0.740 73 K CB -2.579 29.836 32.500 -0.142 0.000 1.273 73 K HN 1.039 nan 8.250 nan 0.000 0.477 74 K N -2.338 117.814 120.400 -0.413 0.000 3.349 74 K HA -0.221 4.099 4.320 0.000 0.000 0.310 74 K C 0.134 176.811 176.600 0.127 0.000 1.267 74 K CA 2.087 58.298 56.287 -0.127 0.000 0.920 74 K CB -0.935 31.580 32.500 0.025 0.000 1.240 74 K HN 0.848 nan 8.250 nan 0.000 0.453 75 K N -0.239 120.167 120.400 0.009 0.000 2.444 75 K HA 0.450 4.770 4.320 0.000 0.000 0.252 75 K C -0.672 176.037 176.600 0.180 0.000 0.993 75 K CA -0.889 55.484 56.287 0.143 0.000 0.847 75 K CB 2.202 34.744 32.500 0.070 0.000 1.340 75 K HN 0.002 nan 8.250 nan 0.000 0.446 76 c N 1.909 120.614 118.600 0.176 0.000 2.325 76 c HA 0.296 4.866 4.570 0.000 0.000 0.347 76 c C -0.531 173.537 174.090 -0.036 0.000 1.263 76 c CA -0.844 55.513 56.329 0.047 0.000 1.806 76 c CB -0.626 41.869 42.510 -0.025 0.000 2.405 76 c HN 0.559 nan 8.230 nan 0.000 0.537 77 D N 2.250 122.609 120.400 -0.069 0.000 2.329 77 D HA 0.367 5.007 4.640 0.000 0.000 0.232 77 D C -0.607 175.726 176.300 0.054 0.000 1.088 77 D CA 0.046 54.071 54.000 0.040 0.000 0.835 77 D CB 0.633 41.458 40.800 0.041 0.000 1.078 77 D HN 0.487 nan 8.370 nan 0.000 0.495 78 Y N 1.175 121.614 120.300 0.232 0.000 2.361 78 Y HA 0.550 5.100 4.550 -0.000 0.000 0.332 78 Y C 0.006 176.116 175.900 0.349 0.000 1.101 78 Y CA -1.095 57.131 58.100 0.210 0.000 1.137 78 Y CB 1.288 39.788 38.460 0.066 0.000 1.207 78 Y HN 0.423 nan 8.280 nan 0.000 0.463 79 W N 2.897 124.261 121.300 0.107 0.000 3.138 79 W HA 0.840 5.500 4.660 0.000 0.000 0.331 79 W C -2.519 174.017 176.519 0.029 0.000 1.166 79 W CA -1.230 56.146 57.345 0.052 0.000 1.212 79 W CB 0.645 30.114 29.460 0.015 0.000 1.399 79 W HN 0.247 nan 8.180 nan 0.000 0.514 80 I N 4.516 125.143 120.570 0.095 0.000 2.530 80 I HA 0.626 4.796 4.170 0.000 0.000 0.297 80 I C -0.037 176.098 176.117 0.030 0.000 1.011 80 I CA -1.540 59.735 61.300 -0.042 0.000 1.107 80 I CB 2.013 40.000 38.000 -0.023 0.000 1.285 80 I HN 0.724 nan 8.210 nan 0.000 0.436 81 R N 2.109 122.561 120.500 -0.081 0.000 2.739 81 R HA 0.685 5.025 4.340 0.000 0.000 0.271 81 R C -1.598 174.625 176.300 -0.129 0.000 1.010 81 R CA -0.833 55.260 56.100 -0.013 0.000 0.897 81 R CB 1.651 31.963 30.300 0.021 0.000 1.236 81 R HN 0.365 nan 8.270 nan 0.000 0.466 82 T N 2.007 116.575 114.554 0.023 0.000 2.770 82 T HA 0.421 4.771 4.350 0.000 0.000 0.283 82 T C -0.747 174.134 174.700 0.301 0.000 0.988 82 T CA -0.365 61.776 62.100 0.069 0.000 0.957 82 T CB 0.405 69.342 68.868 0.115 0.000 0.930 82 T HN 0.303 nan 8.240 nan 0.000 0.443 83 F N 2.717 122.754 119.950 0.144 0.000 2.371 83 F HA 0.403 4.930 4.527 -0.000 0.000 0.363 83 F C 0.359 176.337 175.800 0.296 0.000 1.122 83 F CA -1.150 56.974 58.000 0.208 0.000 1.129 83 F CB 1.035 40.080 39.000 0.076 0.000 1.173 83 F HN 0.159 nan 8.300 nan 0.000 0.489 84 V N 5.210 125.423 119.914 0.499 0.000 2.465 84 V HA 0.197 4.317 4.120 0.000 0.000 0.279 84 V C -2.100 174.267 176.094 0.456 0.000 1.045 84 V CA -2.260 60.273 62.300 0.387 0.000 0.938 84 V CB 1.091 33.061 31.823 0.246 0.000 0.986 84 V HN 0.497 nan 8.190 nan 0.000 0.467 85 P HA 0.099 nan 4.420 nan 0.000 0.262 85 P C 0.454 177.751 177.300 -0.005 0.000 1.182 85 P CA 0.669 63.844 63.100 0.124 0.000 0.761 85 P CB 0.518 32.273 31.700 0.092 0.000 0.795 86 G N 1.560 110.256 108.800 -0.173 0.000 2.829 86 G HA2 0.187 4.147 3.960 0.000 0.000 0.173 86 G HA3 0.187 4.147 3.960 0.000 0.000 0.173 86 G C 1.264 176.098 174.900 -0.109 0.000 1.476 86 G CA 0.228 45.262 45.100 -0.110 0.000 1.072 86 G HN 0.436 nan 8.290 nan 0.000 0.577 87 S N -0.929 114.711 115.700 -0.101 0.000 2.383 87 S HA 0.004 4.474 4.470 0.000 0.000 0.227 87 S C 0.936 175.481 174.600 -0.091 0.000 1.026 87 S CA 1.416 59.571 58.200 -0.075 0.000 0.981 87 S CB -0.412 62.751 63.200 -0.061 0.000 0.818 87 S HN 0.778 nan 8.310 nan 0.000 0.472 88 Q N 0.275 119.993 119.800 -0.137 0.000 2.421 88 Q HA 0.634 4.974 4.340 0.000 0.000 0.280 88 Q C -3.442 172.438 176.000 -0.200 0.000 1.085 88 Q CA -2.871 52.855 55.803 -0.128 0.000 0.807 88 Q CB 0.988 29.665 28.738 -0.101 0.000 1.405 88 Q HN -0.029 nan 8.270 nan 0.000 0.419 89 P HA 0.082 nan 4.420 nan 0.000 0.264 89 P C 0.498 177.637 177.300 -0.269 0.000 1.193 89 P CA 1.496 64.538 63.100 -0.098 0.000 0.763 89 P CB 0.395 32.156 31.700 0.101 0.000 0.810 90 G N 1.349 109.726 108.800 -0.705 0.000 2.157 90 G HA2 -0.223 3.737 3.960 0.000 0.000 0.239 90 G HA3 -0.223 3.737 3.960 0.000 0.000 0.239 90 G C -0.045 174.345 174.900 -0.851 0.000 0.982 90 G CA -0.148 44.194 45.100 -1.264 0.000 0.650 90 G HN 0.611 nan 8.290 nan 0.000 0.527 91 E N -0.633 119.000 120.200 -0.944 0.000 2.248 91 E HA 0.755 5.105 4.350 0.000 0.000 0.267 91 E C -0.904 175.146 176.600 -0.916 0.000 0.877 91 E CA -0.946 55.067 56.400 -0.644 0.000 0.759 91 E CB 1.241 30.726 29.700 -0.358 0.000 1.182 91 E HN 0.106 nan 8.360 nan 0.000 0.418 92 F N 0.403 120.287 119.950 -0.110 0.000 2.626 92 F HA 0.460 4.987 4.527 -0.000 0.000 0.311 92 F C 0.099 175.886 175.800 -0.022 0.000 1.088 92 F CA -0.726 57.259 58.000 -0.025 0.000 0.949 92 F CB 2.166 41.186 39.000 0.033 0.000 1.322 92 F HN 0.345 nan 8.300 nan 0.000 0.461 93 T N -0.786 113.926 114.554 0.263 0.000 2.930 93 T HA 0.693 5.043 4.350 0.000 0.000 0.290 93 T C -1.243 173.627 174.700 0.284 0.000 1.052 93 T CA -0.856 61.382 62.100 0.231 0.000 1.017 93 T CB 1.854 70.822 68.868 0.168 0.000 1.137 93 T HN 0.547 nan 8.240 nan 0.000 0.511 94 L N 2.064 123.438 121.223 0.252 0.000 2.319 94 L HA 0.607 4.947 4.340 0.000 0.000 0.280 94 L C 0.762 177.723 176.870 0.151 0.000 1.099 94 L CA 0.290 55.209 54.840 0.131 0.000 0.828 94 L CB 0.169 42.075 42.059 -0.256 0.000 1.150 94 L HN 1.019 nan 8.230 nan 0.000 0.442 95 G N 2.952 111.866 108.800 0.190 0.000 2.467 95 G HA2 0.201 4.161 3.960 0.000 0.000 0.257 95 G HA3 0.201 4.161 3.960 0.000 0.000 0.257 95 G C 0.188 175.204 174.900 0.194 0.000 1.227 95 G CA -0.261 44.944 45.100 0.176 0.000 0.835 95 G HN 0.922 nan 8.290 nan 0.000 0.556 96 N N 0.237 119.036 118.700 0.164 0.000 2.727 96 N HA -0.186 4.554 4.740 0.000 0.000 0.251 96 N C 1.061 176.727 175.510 0.259 0.000 1.040 96 N CA 0.621 53.769 53.050 0.164 0.000 0.712 96 N CB -1.118 37.441 38.487 0.121 0.000 0.912 96 N HN 0.552 nan 8.380 nan 0.000 0.545 97 I N -0.065 120.642 120.570 0.227 0.000 2.454 97 I HA -0.249 3.921 4.170 0.000 0.000 0.254 97 I C 2.253 178.533 176.117 0.271 0.000 1.156 97 I CA 1.940 63.399 61.300 0.265 0.000 1.433 97 I CB -0.114 37.978 38.000 0.152 0.000 1.082 97 I HN 0.541 nan 8.210 nan 0.000 0.432 98 K N 0.242 120.742 120.400 0.166 0.000 2.283 98 K HA -0.145 4.175 4.320 0.000 0.000 0.202 98 K C 1.905 178.544 176.600 0.066 0.000 1.048 98 K CA 1.525 57.876 56.287 0.107 0.000 0.948 98 K CB -1.303 31.238 32.500 0.068 0.000 0.742 98 K HN 0.648 nan 8.250 nan 0.000 0.458 99 S N -0.855 114.857 115.700 0.020 0.000 2.561 99 S HA 0.068 4.538 4.470 0.000 0.000 0.225 99 S C 0.198 174.611 174.600 -0.312 0.000 0.977 99 S CA -0.120 57.976 58.200 -0.174 0.000 0.926 99 S CB -0.567 62.452 63.200 -0.302 0.000 0.769 99 S HN 0.523 nan 8.310 nan 0.000 0.533 100 Y N 2.542 122.854 120.300 0.020 0.000 2.417 100 Y HA 0.522 5.072 4.550 -0.000 0.000 0.336 100 Y C -2.679 173.237 175.900 0.028 0.000 0.961 100 Y CA -2.945 55.167 58.100 0.020 0.000 1.215 100 Y CB 0.543 39.015 38.460 0.020 0.000 1.120 100 Y HN 0.082 nan 8.280 nan 0.000 0.499 101 P HA 0.145 nan 4.420 nan 0.000 0.267 101 P C 0.935 178.297 177.300 0.104 0.000 1.205 101 P CA 0.989 64.141 63.100 0.087 0.000 0.765 101 P CB 0.862 32.591 31.700 0.048 0.000 0.828 102 G N 1.959 110.816 108.800 0.095 0.000 2.217 102 G HA2 -0.248 3.712 3.960 0.000 0.000 0.246 102 G HA3 -0.248 3.712 3.960 0.000 0.000 0.246 102 G C -0.242 174.727 174.900 0.113 0.000 0.990 102 G CA -0.275 44.882 45.100 0.094 0.000 0.627 102 G HN 0.568 nan 8.290 nan 0.000 0.522 103 L N 2.736 124.040 121.223 0.136 0.000 2.260 103 L HA 0.681 5.021 4.340 0.000 0.000 0.289 103 L C 1.640 178.586 176.870 0.127 0.000 1.057 103 L CA 1.101 56.026 54.840 0.142 0.000 0.811 103 L CB 1.328 43.475 42.059 0.148 0.000 1.184 103 L HN 0.355 nan 8.230 nan 0.000 0.429 104 T N -0.647 113.977 114.554 0.116 0.000 2.985 104 T HA 0.302 4.652 4.350 0.000 0.000 0.254 104 T C 0.570 175.332 174.700 0.104 0.000 1.021 104 T CA 0.202 62.362 62.100 0.099 0.000 0.957 104 T CB 0.057 68.972 68.868 0.078 0.000 1.047 104 T HN 0.466 nan 8.240 nan 0.000 0.511 105 S N -0.242 115.535 115.700 0.128 0.000 2.542 105 S HA 0.596 5.066 4.470 0.000 0.000 0.276 105 S C -2.516 172.203 174.600 0.199 0.000 1.148 105 S CA -0.740 57.541 58.200 0.134 0.000 0.886 105 S CB 1.667 64.922 63.200 0.092 0.000 1.109 105 S HN 0.390 nan 8.310 nan 0.000 0.458 106 Y N 3.704 124.027 120.300 0.040 0.000 2.313 106 Y HA 0.632 5.182 4.550 -0.000 0.000 0.320 106 Y C -1.963 173.955 175.900 0.030 0.000 1.171 106 Y CA -0.628 57.492 58.100 0.033 0.000 1.093 106 Y CB 1.094 39.555 38.460 0.002 0.000 1.224 106 Y HN 0.738 nan 8.280 nan 0.000 0.421 107 L N 6.550 127.702 121.223 -0.118 0.000 2.386 107 L HA 0.913 5.253 4.340 0.000 0.000 0.271 107 L C -1.749 175.008 176.870 -0.189 0.000 0.993 107 L CA -0.766 54.041 54.840 -0.056 0.000 0.819 107 L CB 2.041 44.095 42.059 -0.007 0.000 1.294 107 L HN 0.378 nan 8.230 nan 0.000 0.414 108 V N 4.607 124.429 119.914 -0.154 0.000 2.540 108 V HA 0.679 4.799 4.120 0.000 0.000 0.302 108 V C -0.586 175.399 176.094 -0.181 0.000 1.035 108 V CA -0.683 61.414 62.300 -0.338 0.000 0.873 108 V CB 1.826 33.352 31.823 -0.496 0.000 0.992 108 V HN 0.780 nan 8.190 nan 0.000 0.428 109 R N 2.933 123.306 120.500 -0.211 0.000 2.514 109 R HA 0.621 4.961 4.340 0.000 0.000 0.296 109 R C -1.592 174.591 176.300 -0.194 0.000 1.012 109 R CA -0.450 55.562 56.100 -0.147 0.000 0.897 109 R CB 1.988 32.264 30.300 -0.041 0.000 1.184 109 R HN 0.543 nan 8.270 nan 0.000 0.440 110 V N 6.140 125.881 119.914 -0.288 0.000 2.415 110 V HA 0.020 4.140 4.120 0.000 0.000 0.267 110 V C 1.220 177.189 176.094 -0.208 0.000 1.042 110 V CA -0.037 62.080 62.300 -0.305 0.000 1.000 110 V CB 1.046 32.550 31.823 -0.533 0.000 1.015 110 V HN 0.741 nan 8.190 nan 0.000 0.478 111 V N 3.812 123.637 119.914 -0.148 0.000 2.346 111 V HA 0.009 4.129 4.120 0.000 0.000 0.244 111 V C 0.942 176.937 176.094 -0.166 0.000 1.037 111 V CA 1.643 63.839 62.300 -0.173 0.000 1.029 111 V CB 0.046 31.711 31.823 -0.262 0.000 0.663 111 V HN 0.991 nan 8.190 nan 0.000 0.454 112 S N -2.070 113.552 115.700 -0.130 0.000 2.552 112 S HA 0.637 5.107 4.470 0.000 0.000 0.272 112 S C -0.763 173.808 174.600 -0.049 0.000 1.150 112 S CA -0.211 57.942 58.200 -0.078 0.000 0.849 112 S CB 2.496 65.653 63.200 -0.071 0.000 1.113 112 S HN 0.250 nan 8.310 nan 0.000 0.458 113 T N 0.571 115.066 114.554 -0.098 0.000 2.893 113 T HA 0.462 4.812 4.350 0.000 0.000 0.337 113 T C -1.115 173.367 174.700 -0.363 0.000 1.587 113 T CA -0.317 61.663 62.100 -0.201 0.000 1.066 113 T CB 1.116 69.852 68.868 -0.220 0.000 1.414 113 T HN 0.913 nan 8.240 nan 0.000 0.488 114 N N 1.910 120.372 118.700 -0.396 0.000 2.203 114 N HA 0.128 4.868 4.740 0.000 0.000 0.207 114 N C 0.575 176.107 175.510 0.036 0.000 1.130 114 N CA -0.004 52.918 53.050 -0.214 0.000 0.861 114 N CB -0.593 37.755 38.487 -0.233 0.000 1.005 114 N HN 0.795 nan 8.380 nan 0.000 0.507 115 Y N -0.433 119.973 120.300 0.177 0.000 4.138 115 Y HA -0.379 4.171 4.550 0.000 0.000 0.347 115 Y C 0.940 176.869 175.900 0.049 0.000 1.116 115 Y CA 1.633 59.874 58.100 0.236 0.000 2.132 115 Y CB -2.090 36.445 38.460 0.125 0.000 0.967 115 Y HN 0.537 nan 8.280 nan 0.000 0.470 116 N N -1.415 117.352 118.700 0.111 0.000 2.181 116 N HA 0.197 4.937 4.740 0.000 0.000 0.207 116 N C 0.957 176.440 175.510 -0.046 0.000 1.182 116 N CA 0.792 53.825 53.050 -0.028 0.000 0.893 116 N CB 0.326 38.815 38.487 0.003 0.000 1.032 116 N HN 0.591 nan 8.380 nan 0.000 0.513 117 Q N -1.049 118.764 119.800 0.022 0.000 2.536 117 Q HA 0.157 4.497 4.340 0.000 0.000 0.212 117 Q C -0.660 175.540 176.000 0.334 0.000 0.743 117 Q CA 0.265 56.138 55.803 0.117 0.000 0.929 117 Q CB 0.759 29.590 28.738 0.155 0.000 1.313 117 Q HN 0.649 nan 8.270 nan 0.000 0.524 118 H N -1.459 117.834 119.070 0.372 0.000 2.985 118 H HA 0.873 5.429 4.556 0.000 0.000 0.360 118 H C -1.414 174.023 175.328 0.182 0.000 1.221 118 H CA -0.964 55.288 56.048 0.340 0.000 1.121 118 H CB 1.941 31.806 29.762 0.172 0.000 1.854 118 H HN 0.133 nan 8.280 nan 0.000 0.551 119 A N 1.619 124.521 122.820 0.137 0.000 2.605 119 A HA 0.584 4.904 4.320 0.000 0.000 0.294 119 A C -1.478 176.091 177.584 -0.025 0.000 1.062 119 A CA -0.910 51.093 52.037 -0.058 0.000 0.682 119 A CB 1.498 20.229 19.000 -0.448 0.000 1.278 119 A HN 0.649 nan 8.150 nan 0.000 0.410 120 M N 1.929 121.514 119.600 -0.025 0.000 2.253 120 M HA 0.530 5.010 4.480 0.000 0.000 0.314 120 M C -1.360 174.907 176.300 -0.054 0.000 1.019 120 M CA -0.703 54.579 55.300 -0.031 0.000 0.932 120 M CB 2.067 34.681 32.600 0.025 0.000 1.606 120 M HN 0.436 nan 8.290 nan 0.000 0.430 121 V N 3.500 123.369 119.914 -0.074 0.000 2.588 121 V HA 0.460 4.580 4.120 0.000 0.000 0.304 121 V C -1.100 174.959 176.094 -0.057 0.000 1.042 121 V CA -0.745 61.474 62.300 -0.136 0.000 0.877 121 V CB 2.049 33.750 31.823 -0.203 0.000 0.996 121 V HN 0.721 nan 8.190 nan 0.000 0.425 122 F N 5.308 125.110 119.950 -0.248 0.000 2.408 122 F HA 0.759 5.286 4.527 -0.000 0.000 0.344 122 F C -0.922 174.647 175.800 -0.386 0.000 1.112 122 F CA -0.456 57.480 58.000 -0.106 0.000 1.096 122 F CB 0.760 39.765 39.000 0.009 0.000 1.129 122 F HN 0.363 nan 8.300 nan 0.000 0.486 123 F N 5.101 124.654 119.950 -0.662 0.000 2.508 123 F HA 0.511 5.038 4.527 0.000 0.000 0.325 123 F C -0.412 174.868 175.800 -0.867 0.000 1.090 123 F CA -0.916 56.712 58.000 -0.622 0.000 0.945 123 F CB 2.011 40.782 39.000 -0.382 0.000 1.156 123 F HN 0.318 nan 8.300 nan 0.000 0.463 124 K N 3.504 123.634 120.400 -0.450 0.000 2.507 124 K HA 0.528 4.848 4.320 0.000 0.000 0.251 124 K C -1.603 174.867 176.600 -0.216 0.000 0.943 124 K CA -0.778 55.354 56.287 -0.259 0.000 0.794 124 K CB 1.881 34.339 32.500 -0.070 0.000 1.188 124 K HN 0.800 nan 8.250 nan 0.000 0.428 125 K N 0.610 120.964 120.400 -0.076 0.000 2.508 125 K HA 0.516 4.836 4.320 0.000 0.000 0.260 125 K C -1.525 175.149 176.600 0.125 0.000 0.949 125 K CA -0.988 55.305 56.287 0.011 0.000 0.834 125 K CB 2.129 34.647 32.500 0.031 0.000 1.365 125 K HN 0.143 nan 8.250 nan 0.000 0.437 126 V N 1.531 121.525 119.914 0.132 0.000 2.350 126 V HA 0.452 4.572 4.120 0.000 0.000 0.285 126 V C -0.954 175.239 176.094 0.167 0.000 1.014 126 V CA -0.592 61.782 62.300 0.124 0.000 0.831 126 V CB 1.129 32.995 31.823 0.071 0.000 1.000 126 V HN 0.824 nan 8.190 nan 0.000 0.433 127 S N 3.598 119.438 115.700 0.233 0.000 2.561 127 S HA 0.548 5.018 4.470 0.000 0.000 0.303 127 S C -0.155 174.565 174.600 0.201 0.000 1.110 127 S CA -0.367 57.968 58.200 0.225 0.000 1.034 127 S CB 1.225 64.574 63.200 0.249 0.000 1.010 127 S HN 0.764 nan 8.310 nan 0.000 0.482 128 Q N 3.073 122.951 119.800 0.130 0.000 2.453 128 Q HA -0.229 4.111 4.340 0.000 0.000 0.294 128 Q C 0.205 176.245 176.000 0.066 0.000 1.295 128 Q CA 1.373 57.233 55.803 0.094 0.000 0.853 128 Q CB -2.386 26.412 28.738 0.101 0.000 1.193 128 Q HN 1.008 nan 8.270 nan 0.000 0.461 129 N N -2.197 116.536 118.700 0.054 0.000 2.778 129 N HA -0.272 4.468 4.740 0.000 0.000 0.249 129 N C -0.702 174.797 175.510 -0.019 0.000 1.069 129 N CA 1.283 54.346 53.050 0.021 0.000 0.831 129 N CB -0.370 38.126 38.487 0.015 0.000 1.142 129 N HN 0.430 nan 8.380 nan 0.000 0.573 130 R N 1.029 121.504 120.500 -0.041 0.000 2.393 130 R HA 0.325 4.665 4.340 0.000 0.000 0.310 130 R C -0.415 175.686 176.300 -0.332 0.000 0.968 130 R CA -0.578 55.393 56.100 -0.215 0.000 0.867 130 R CB 1.502 31.624 30.300 -0.296 0.000 1.124 130 R HN 0.184 nan 8.270 nan 0.000 0.450 131 E N 3.205 123.209 120.200 -0.328 0.000 2.089 131 E HA 0.147 4.497 4.350 0.000 0.000 0.284 131 E C -1.220 175.217 176.600 -0.271 0.000 1.023 131 E CA -0.346 55.938 56.400 -0.193 0.000 0.819 131 E CB 0.553 30.212 29.700 -0.068 0.000 1.076 131 E HN 0.393 nan 8.360 nan 0.000 0.396 132 Y N 3.960 124.297 120.300 0.061 0.000 2.420 132 Y HA 0.446 4.996 4.550 -0.000 0.000 0.334 132 Y C -0.211 175.742 175.900 0.087 0.000 1.094 132 Y CA -0.956 57.167 58.100 0.040 0.000 1.126 132 Y CB 1.076 39.520 38.460 -0.027 0.000 1.217 132 Y HN 0.415 nan 8.280 nan 0.000 0.462 133 F N 0.399 120.378 119.950 0.048 0.000 2.599 133 F HA 0.868 5.395 4.527 -0.000 0.000 0.311 133 F C -1.491 174.263 175.800 -0.078 0.000 1.076 133 F CA -1.497 56.429 58.000 -0.123 0.000 0.937 133 F CB 1.899 40.830 39.000 -0.115 0.000 1.282 133 F HN 0.446 nan 8.300 nan 0.000 0.460 134 K N 1.821 122.138 120.400 -0.138 0.000 2.556 134 K HA 0.806 5.126 4.320 0.000 0.000 0.274 134 K C -2.225 174.461 176.600 0.144 0.000 0.966 134 K CA -0.927 55.316 56.287 -0.074 0.000 0.865 134 K CB 2.531 34.996 32.500 -0.059 0.000 1.444 134 K HN 0.655 nan 8.250 nan 0.000 0.433 135 I N 0.832 121.550 120.570 0.246 0.000 2.465 135 I HA 0.303 4.473 4.170 0.000 0.000 0.291 135 I C -0.421 175.938 176.117 0.403 0.000 1.014 135 I CA -0.511 61.036 61.300 0.412 0.000 1.093 135 I CB 2.132 40.443 38.000 0.518 0.000 1.267 135 I HN 0.711 nan 8.210 nan 0.000 0.431 136 T N 6.621 121.320 114.554 0.241 0.000 2.794 136 T HA 0.500 4.850 4.350 0.000 0.000 0.280 136 T C -0.761 173.738 174.700 -0.336 0.000 0.987 136 T CA -0.564 61.483 62.100 -0.087 0.000 0.993 136 T CB 0.609 69.320 68.868 -0.261 0.000 0.939 136 T HN 0.520 nan 8.240 nan 0.000 0.449 137 L N 6.501 127.353 121.223 -0.619 0.000 2.268 137 L HA 0.420 4.760 4.340 0.000 0.000 0.289 137 L C -1.103 175.619 176.870 -0.247 0.000 1.064 137 L CA -0.708 53.763 54.840 -0.615 0.000 0.824 137 L CB 0.011 41.396 42.059 -1.124 0.000 1.202 137 L HN 0.684 nan 8.230 nan 0.000 0.433 138 Y N 2.885 123.121 120.300 -0.106 0.000 2.308 138 Y HA 0.553 5.103 4.550 -0.000 0.000 0.329 138 Y C 0.842 176.869 175.900 0.210 0.000 1.111 138 Y CA -1.009 57.080 58.100 -0.017 0.000 1.179 138 Y CB 1.889 40.118 38.460 -0.385 0.000 1.201 138 Y HN 0.535 nan 8.280 nan 0.000 0.483 139 G N 2.311 111.452 108.800 0.569 0.000 2.566 139 G HA2 0.441 4.401 3.960 0.000 0.000 0.311 139 G HA3 0.441 4.401 3.960 0.000 0.000 0.311 139 G C 0.227 175.434 174.900 0.511 0.000 1.322 139 G CA -0.742 44.659 45.100 0.501 0.000 0.969 139 G HN 0.569 nan 8.290 nan 0.000 0.490 140 R N 0.109 120.787 120.500 0.297 0.000 2.115 140 R HA 0.084 4.424 4.340 0.000 0.000 0.226 140 R C 1.833 178.246 176.300 0.188 0.000 1.100 140 R CA 1.602 57.688 56.100 -0.023 0.000 0.980 140 R CB -0.099 30.086 30.300 -0.192 0.000 0.875 140 R HN 0.682 nan 8.270 nan 0.000 0.445 141 T N -3.241 111.430 114.554 0.195 0.000 2.937 141 T HA 0.313 4.663 4.350 0.000 0.000 0.283 141 T C 0.644 175.297 174.700 -0.078 0.000 1.012 141 T CA -0.867 61.282 62.100 0.082 0.000 0.997 141 T CB 1.633 70.505 68.868 0.007 0.000 1.136 141 T HN -0.041 nan 8.240 nan 0.000 0.551 142 K N -0.090 120.056 120.400 -0.423 0.000 2.288 142 K HA 0.088 4.408 4.320 0.000 0.000 0.201 142 K C -0.055 176.459 176.600 -0.143 0.000 1.048 142 K CA 0.847 56.866 56.287 -0.448 0.000 0.956 142 K CB 0.062 32.246 32.500 -0.527 0.000 0.746 142 K HN 0.547 nan 8.250 nan 0.000 0.461 143 E N 0.435 120.586 120.200 -0.082 0.000 2.199 143 E HA 0.426 4.776 4.350 0.000 0.000 0.269 143 E C -0.914 175.697 176.600 0.019 0.000 0.899 143 E CA -0.329 56.056 56.400 -0.026 0.000 0.772 143 E CB 1.862 31.541 29.700 -0.035 0.000 1.155 143 E HN -0.031 nan 8.360 nan 0.000 0.408 144 L N 0.860 122.102 121.223 0.031 0.000 2.309 144 L HA 0.580 4.920 4.340 0.000 0.000 0.261 144 L C 0.294 177.174 176.870 0.015 0.000 1.021 144 L CA -1.245 53.624 54.840 0.048 0.000 0.823 144 L CB 2.064 44.170 42.059 0.079 0.000 1.366 144 L HN 0.633 nan 8.230 nan 0.000 0.423 145 T N -2.775 111.788 114.554 0.016 0.000 2.802 145 T HA 0.066 4.415 4.350 0.000 0.000 0.305 145 T C 1.011 175.701 174.700 -0.017 0.000 1.053 145 T CA -0.457 61.642 62.100 -0.002 0.000 1.058 145 T CB 1.003 69.873 68.868 0.004 0.000 0.988 145 T HN 0.539 nan 8.240 nan 0.000 0.539 146 S N -0.341 115.344 115.700 -0.025 0.000 2.423 146 S HA -0.085 4.385 4.470 0.000 0.000 0.231 146 S C 2.207 176.802 174.600 -0.008 0.000 1.014 146 S CA 0.922 59.101 58.200 -0.035 0.000 0.965 146 S CB -0.376 62.803 63.200 -0.035 0.000 0.785 146 S HN 0.790 nan 8.310 nan 0.000 0.495 147 E N 1.416 121.614 120.200 -0.003 0.000 2.072 147 E HA -0.021 4.329 4.350 0.000 0.000 0.191 147 E C 1.952 178.555 176.600 0.006 0.000 0.985 147 E CA 0.841 57.243 56.400 0.003 0.000 0.801 147 E CB -0.571 29.127 29.700 -0.003 0.000 0.750 147 E HN 0.664 nan 8.360 nan 0.000 0.452 148 L N -0.160 121.053 121.223 -0.017 0.000 2.093 148 L HA -0.029 4.311 4.340 0.000 0.000 0.208 148 L C 2.929 179.855 176.870 0.093 0.000 1.085 148 L CA 1.600 56.419 54.840 -0.034 0.000 0.755 148 L CB -0.350 41.640 42.059 -0.116 0.000 0.904 148 L HN 0.182 nan 8.230 nan 0.000 0.435 149 K N -0.409 120.060 120.400 0.115 0.000 2.097 149 K HA -0.128 4.192 4.320 0.000 0.000 0.205 149 K C 2.149 178.937 176.600 0.313 0.000 1.050 149 K CA 1.260 57.700 56.287 0.255 0.000 0.938 149 K CB -0.012 32.499 32.500 0.019 0.000 0.718 149 K HN 0.133 nan 8.250 nan 0.000 0.442 150 E N 0.697 120.992 120.200 0.158 0.000 2.152 150 E HA -0.133 4.217 4.350 0.000 0.000 0.192 150 E C 1.623 178.316 176.600 0.156 0.000 0.983 150 E CA 1.043 57.528 56.400 0.142 0.000 0.818 150 E CB -0.435 29.308 29.700 0.071 0.000 0.758 150 E HN 0.367 nan 8.360 nan 0.000 0.467 151 N N -0.048 118.741 118.700 0.149 0.000 2.166 151 N HA -0.091 4.649 4.740 0.000 0.000 0.186 151 N C 1.455 177.105 175.510 0.233 0.000 1.019 151 N CA 1.332 54.468 53.050 0.143 0.000 0.856 151 N CB -0.388 38.147 38.487 0.081 0.000 0.993 151 N HN 0.397 nan 8.380 nan 0.000 0.426 152 F N 0.552 120.592 119.950 0.150 0.000 2.146 152 F HA 0.001 4.528 4.527 -0.000 0.000 0.298 152 F C 1.908 177.839 175.800 0.218 0.000 1.096 152 F CA 1.104 59.224 58.000 0.200 0.000 1.275 152 F CB -0.108 39.012 39.000 0.200 0.000 1.008 152 F HN 0.026 nan 8.300 nan 0.000 0.480 153 I N 0.276 120.913 120.570 0.111 0.000 2.226 153 I HA -0.279 3.891 4.170 0.000 0.000 0.245 153 I C 2.642 178.747 176.117 -0.021 0.000 1.100 153 I CA 1.387 62.682 61.300 -0.008 0.000 1.374 153 I CB -0.550 37.551 38.000 0.168 0.000 1.057 153 I HN 0.121 nan 8.210 nan 0.000 0.413 154 R N 0.637 121.173 120.500 0.061 0.000 2.073 154 R HA -0.232 4.108 4.340 0.000 0.000 0.234 154 R C 2.438 178.781 176.300 0.072 0.000 1.134 154 R CA 1.853 57.991 56.100 0.064 0.000 0.952 154 R CB -0.399 29.956 30.300 0.091 0.000 0.850 154 R HN 0.228 nan 8.270 nan 0.000 0.433 155 F N 1.169 121.087 119.950 -0.054 0.000 2.134 155 F HA -0.122 4.405 4.527 0.000 0.000 0.299 155 F C 2.188 177.934 175.800 -0.090 0.000 1.097 155 F CA 1.682 59.649 58.000 -0.056 0.000 1.264 155 F CB -0.369 38.622 39.000 -0.015 0.000 1.001 155 F HN -0.022 nan 8.300 nan 0.000 0.479 156 S N 0.266 115.812 115.700 -0.258 0.000 2.368 156 S HA -0.191 4.279 4.470 0.000 0.000 0.225 156 S C 1.926 176.398 174.600 -0.214 0.000 1.030 156 S CA 1.445 59.446 58.200 -0.333 0.000 0.999 156 S CB -0.309 62.615 63.200 -0.461 0.000 0.844 156 S HN 0.381 nan 8.310 nan 0.000 0.459 157 K N 1.416 121.726 120.400 -0.150 0.000 2.211 157 K HA -0.041 4.279 4.320 0.000 0.000 0.203 157 K C 2.453 178.990 176.600 -0.106 0.000 1.050 157 K CA 1.332 57.564 56.287 -0.092 0.000 0.945 157 K CB -0.226 32.244 32.500 -0.049 0.000 0.732 157 K HN 0.468 nan 8.250 nan 0.000 0.451 158 S N 0.845 116.459 115.700 -0.143 0.000 2.447 158 S HA -0.051 4.419 4.470 0.000 0.000 0.233 158 S C 1.653 176.127 174.600 -0.211 0.000 1.006 158 S CA 0.705 58.816 58.200 -0.148 0.000 0.957 158 S CB -0.227 62.903 63.200 -0.116 0.000 0.773 158 S HN 0.222 nan 8.310 nan 0.000 0.507 159 L N 0.736 121.794 121.223 -0.275 0.000 2.611 159 L HA 0.380 4.720 4.340 0.000 0.000 0.229 159 L C 1.682 178.479 176.870 -0.123 0.000 1.137 159 L CA 0.328 55.009 54.840 -0.264 0.000 0.901 159 L CB -0.339 41.533 42.059 -0.312 0.000 1.098 159 L HN 0.609 nan 8.230 nan 0.000 0.456 160 G N 0.392 109.146 108.800 -0.077 0.000 2.163 160 G HA2 -0.218 3.742 3.960 0.000 0.000 0.213 160 G HA3 -0.218 3.742 3.960 0.000 0.000 0.213 160 G C 0.009 174.904 174.900 -0.009 0.000 0.991 160 G CA -0.514 44.565 45.100 -0.036 0.000 0.653 160 G HN 0.174 nan 8.290 nan 0.000 0.518 161 L N 2.376 123.595 121.223 -0.006 0.000 2.292 161 L HA 0.491 4.831 4.340 0.000 0.000 0.284 161 L C -1.287 175.562 176.870 -0.035 0.000 1.065 161 L CA -2.096 52.719 54.840 -0.042 0.000 0.806 161 L CB 1.297 43.336 42.059 -0.033 0.000 1.175 161 L HN 0.002 nan 8.230 nan 0.000 0.431 162 P HA 0.207 nan 4.420 nan 0.000 0.279 162 P C 0.429 177.769 177.300 0.068 0.000 1.276 162 P CA -0.298 62.820 63.100 0.030 0.000 0.801 162 P CB 0.687 32.418 31.700 0.052 0.000 1.127 163 E N 1.099 121.336 120.200 0.063 0.000 2.085 163 E HA -0.243 4.107 4.350 0.000 0.000 0.194 163 E C 1.366 178.013 176.600 0.079 0.000 0.994 163 E CA 1.938 58.381 56.400 0.071 0.000 0.801 163 E CB -1.569 28.173 29.700 0.069 0.000 0.743 163 E HN 0.709 nan 8.360 nan 0.000 0.453 164 N N -0.141 118.608 118.700 0.081 0.000 2.550 164 N HA -0.138 4.602 4.740 0.000 0.000 0.186 164 N C 0.863 176.346 175.510 -0.044 0.000 1.110 164 N CA 1.083 54.152 53.050 0.032 0.000 0.912 164 N CB -0.448 38.051 38.487 0.020 0.000 0.968 164 N HN 0.642 nan 8.380 nan 0.000 0.448 165 H N -0.278 118.779 119.070 -0.021 0.000 2.505 165 H HA 0.363 4.919 4.556 -0.000 0.000 0.289 165 H C -0.200 175.089 175.328 -0.065 0.000 1.052 165 H CA -0.150 55.868 56.048 -0.049 0.000 1.156 165 H CB 0.822 30.543 29.762 -0.068 0.000 1.507 165 H HN 0.176 nan 8.280 nan 0.000 0.548 166 I N 2.017 122.603 120.570 0.026 0.000 2.439 166 I HA 0.186 4.356 4.170 0.000 0.000 0.285 166 I C -0.277 175.816 176.117 -0.039 0.000 1.021 166 I CA -0.982 60.299 61.300 -0.032 0.000 1.091 166 I CB 2.135 40.105 38.000 -0.050 0.000 1.242 166 I HN -0.196 nan 8.210 nan 0.000 0.439 167 V N 2.441 122.288 119.914 -0.111 0.000 2.914 167 V HA 0.628 4.748 4.120 0.000 0.000 0.314 167 V C -1.188 174.735 176.094 -0.284 0.000 1.084 167 V CA -0.718 61.539 62.300 -0.073 0.000 0.963 167 V CB 2.142 33.966 31.823 0.001 0.000 1.025 167 V HN 0.472 nan 8.190 nan 0.000 0.432 168 F N 2.739 122.755 119.950 0.111 0.000 2.359 168 F HA 0.628 5.155 4.527 -0.000 0.000 0.369 168 F C -2.202 173.637 175.800 0.065 0.000 1.084 168 F CA -2.058 55.991 58.000 0.082 0.000 1.096 168 F CB 1.336 40.381 39.000 0.076 0.000 1.335 168 F HN 0.368 nan 8.300 nan 0.000 0.457 169 P HA -0.075 nan 4.420 nan 0.000 0.265 169 P C -0.288 177.095 177.300 0.138 0.000 1.187 169 P CA -0.005 63.183 63.100 0.147 0.000 0.766 169 P CB 0.846 32.631 31.700 0.141 0.000 0.820 170 V N 5.936 125.922 119.914 0.119 0.000 2.508 170 V HA 0.189 4.309 4.120 0.000 0.000 0.281 170 V C -2.089 174.050 176.094 0.075 0.000 1.041 170 V CA -2.109 60.245 62.300 0.090 0.000 1.016 170 V CB 0.327 32.198 31.823 0.080 0.000 0.984 170 V HN 0.493 nan 8.190 nan 0.000 0.478 171 P HA 0.197 nan 4.420 nan 0.000 0.264 171 P C -0.430 176.878 177.300 0.013 0.000 1.183 171 P CA 0.495 63.595 63.100 -0.000 0.000 0.763 171 P CB 0.238 31.909 31.700 -0.048 0.000 0.807 172 I N -0.958 119.621 120.570 0.015 0.000 3.239 172 I HA 0.526 4.696 4.170 0.000 0.000 0.314 172 I C -0.104 175.995 176.117 -0.031 0.000 1.126 172 I CA -0.834 60.469 61.300 0.005 0.000 0.973 172 I CB 2.329 40.356 38.000 0.044 0.000 1.252 172 I HN -0.020 nan 8.210 nan 0.000 0.463 173 D N 0.348 120.705 120.400 -0.072 0.000 2.380 173 D HA 0.074 4.714 4.640 0.000 0.000 0.212 173 D C 0.140 176.367 176.300 -0.122 0.000 1.021 173 D CA 0.694 54.648 54.000 -0.077 0.000 0.884 173 D CB 0.261 41.014 40.800 -0.077 0.000 1.001 173 D HN 0.532 nan 8.370 nan 0.000 0.506 174 Q N -0.364 119.278 119.800 -0.263 0.000 2.337 174 Q HA 0.165 4.505 4.340 0.000 0.000 0.270 174 Q C 0.988 176.865 176.000 -0.205 0.000 1.002 174 Q CA 0.147 55.703 55.803 -0.411 0.000 0.888 174 Q CB 0.857 28.893 28.738 -1.170 0.000 1.222 174 Q HN 0.166 nan 8.270 nan 0.000 0.400 175 c N 0.075 118.609 118.600 -0.109 0.000 5.883 175 c HA -0.282 4.288 4.570 0.000 0.000 0.327 175 c C 1.567 175.666 174.090 0.015 0.000 2.424 175 c CA 1.063 57.382 56.329 -0.018 0.000 2.187 175 c CB -2.302 40.213 42.510 0.009 0.000 3.226 175 c HN 0.996 nan 8.230 nan 0.000 0.268 176 I N -1.245 119.353 120.570 0.047 0.000 3.883 176 I HA 0.239 4.409 4.170 0.000 0.000 0.326 176 I C 0.921 177.118 176.117 0.133 0.000 1.283 176 I CA 1.093 62.454 61.300 0.101 0.000 1.161 176 I CB -0.414 37.717 38.000 0.218 0.000 1.012 176 I HN 0.181 nan 8.210 nan 0.000 0.421 177 D N 2.381 122.834 120.400 0.089 0.000 2.339 177 D HA 0.193 4.833 4.640 0.000 0.000 0.217 177 D C 1.354 177.677 176.300 0.038 0.000 1.050 177 D CA 0.262 54.312 54.000 0.083 0.000 0.856 177 D CB 0.459 41.286 40.800 0.045 0.000 0.922 177 D HN 0.477 nan 8.370 nan 0.000 0.518 178 G N 0.000 108.815 108.800 0.025 0.000 5.446 178 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 178 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 178 G CA 0.000 45.109 45.100 0.015 0.000 0.502 178 G HN 0.000 nan 8.290 nan 0.000 0.925