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 2c2w_1_A DATA FIRST_RESID 8 DATA SEQUENCE RPIIAFMSDL GTTDDSVAQC KGLMYSICPD VTVVDVCHSM TPWDVEEGAR DATA SEQUENCE YIVDLPRFFP EGTVFATTTY PATGTTTRSV AVRIKQAAKG GARGQWAGSG DATA SEQUENCE AGFERAEGSY IYIAPNNGLL TTVLEEHGYL EAYEVTSPKV IPEQPEPTFY DATA SEQUENCE SREMVAIPSA HLAAGFPLSE VGRPLEDHEI VRFNRPAVEQ DGEALVGVVS DATA SEQUENCE AIDHPFGNVW TNIHRTDLEK AGIGYGARLR LTLDGVLPFE APLTPTFADA DATA SEQUENCE GEIGNIAIYL NSRGYLSIAR NAASLAYPYH LKEGMSARVE A 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.296 176.300 -0.007 0.000 0.893 8 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 8 R CB 0.000 30.301 30.300 0.002 0.000 0.687 9 P HA 0.239 nan 4.420 nan 0.000 0.271 9 P C -0.296 176.977 177.300 -0.045 0.000 1.218 9 P CA 0.088 63.161 63.100 -0.044 0.000 0.780 9 P CB 1.227 32.891 31.700 -0.060 0.000 0.901 10 I N 2.007 122.539 120.570 -0.062 0.000 2.608 10 I HA 0.413 4.582 4.170 -0.001 0.000 0.295 10 I C 0.020 176.039 176.117 -0.163 0.000 1.049 10 I CA -0.957 60.307 61.300 -0.060 0.000 1.063 10 I CB 2.017 40.041 38.000 0.040 0.000 1.248 10 I HN 0.160 nan 8.210 nan 0.000 0.424 11 I N 4.748 125.218 120.570 -0.167 0.000 2.406 11 I HA 0.558 4.727 4.170 -0.001 0.000 0.290 11 I C -0.105 175.920 176.117 -0.153 0.000 0.999 11 I CA -0.531 60.637 61.300 -0.220 0.000 1.124 11 I CB 1.935 39.802 38.000 -0.222 0.000 1.289 11 I HN 0.581 nan 8.210 nan 0.000 0.441 12 A N 6.661 129.333 122.820 -0.246 0.000 2.288 12 A HA 0.687 5.006 4.320 -0.001 0.000 0.320 12 A C -1.187 176.485 177.584 0.147 0.000 1.217 12 A CA -0.275 51.708 52.037 -0.091 0.000 0.840 12 A CB 0.652 19.432 19.000 -0.367 0.000 1.179 12 A HN 0.514 nan 8.150 nan 0.000 0.504 13 F N 4.277 124.246 119.950 0.030 0.000 2.460 13 F HA 0.641 5.167 4.527 -0.002 0.000 0.341 13 F C -0.650 175.168 175.800 0.030 0.000 1.130 13 F CA -1.736 56.318 58.000 0.089 0.000 0.962 13 F CB 1.825 40.920 39.000 0.158 0.000 1.171 13 F HN 0.483 nan 8.300 nan 0.000 0.436 14 M N 6.700 126.347 119.600 0.079 0.000 2.197 14 M HA 0.485 4.964 4.480 -0.001 0.000 0.301 14 M C -1.304 174.942 176.300 -0.090 0.000 0.987 14 M CA 0.019 55.227 55.300 -0.153 0.000 0.921 14 M CB 1.296 33.930 32.600 0.057 0.000 1.569 14 M HN 0.768 nan 8.290 nan 0.000 0.431 15 S N 2.714 118.305 115.700 -0.181 0.000 2.720 15 S HA 0.646 5.115 4.470 -0.001 0.000 0.287 15 S C -0.428 174.203 174.600 0.051 0.000 1.168 15 S CA -0.537 57.681 58.200 0.032 0.000 0.832 15 S CB 1.729 64.941 63.200 0.019 0.000 1.166 15 S HN 0.662 nan 8.310 nan 0.000 0.493 16 D N -0.022 120.419 120.400 0.069 0.000 2.463 16 D HA 0.196 4.835 4.640 -0.001 0.000 0.224 16 D C 1.111 177.400 176.300 -0.019 0.000 1.174 16 D CA -0.294 53.702 54.000 -0.006 0.000 0.829 16 D CB -0.482 40.269 40.800 -0.082 0.000 0.993 16 D HN 0.460 nan 8.370 nan 0.000 0.497 17 L N 0.144 121.386 121.223 0.031 0.000 2.376 17 L HA 0.184 4.524 4.340 -0.001 0.000 0.219 17 L C 1.396 178.239 176.870 -0.044 0.000 1.133 17 L CA 0.646 55.486 54.840 -0.000 0.000 0.816 17 L CB -0.723 41.359 42.059 0.040 0.000 0.933 17 L HN 0.358 nan 8.230 nan 0.000 0.449 18 G N 0.342 109.125 108.800 -0.027 0.000 2.855 18 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.352 18 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.352 18 G C 0.258 175.127 174.900 -0.051 0.000 1.415 18 G CA -0.117 44.962 45.100 -0.036 0.000 0.871 18 G HN 0.242 nan 8.290 nan 0.000 0.543 19 T N -3.873 110.655 114.554 -0.042 0.000 3.380 19 T HA 0.506 4.855 4.350 -0.001 0.000 0.289 19 T C 1.315 175.992 174.700 -0.039 0.000 1.012 19 T CA 1.041 63.113 62.100 -0.047 0.000 0.944 19 T CB 0.138 68.993 68.868 -0.021 0.000 1.172 19 T HN 1.668 nan 8.240 nan 0.000 0.502 20 T N -1.828 112.702 114.554 -0.041 0.000 3.023 20 T HA 0.266 4.615 4.350 -0.001 0.000 0.253 20 T C 0.327 175.011 174.700 -0.027 0.000 1.038 20 T CA 0.148 62.228 62.100 -0.034 0.000 0.962 20 T CB 0.160 69.004 68.868 -0.039 0.000 1.018 20 T HN 0.583 nan 8.240 nan 0.000 0.521 21 D N 0.875 121.260 120.400 -0.026 0.000 2.958 21 D HA 0.166 4.805 4.640 -0.001 0.000 0.306 21 D C -0.395 175.905 176.300 0.000 0.000 1.226 21 D CA -0.432 53.560 54.000 -0.013 0.000 1.032 21 D CB 0.207 40.996 40.800 -0.017 0.000 1.400 21 D HN 0.031 nan 8.370 nan 0.000 0.587 22 D N -0.800 119.612 120.400 0.020 0.000 2.325 22 D HA 0.051 4.690 4.640 -0.001 0.000 0.225 22 D C 0.817 177.174 176.300 0.095 0.000 1.096 22 D CA -0.070 53.958 54.000 0.047 0.000 0.844 22 D CB 0.065 40.895 40.800 0.050 0.000 0.925 22 D HN 0.162 nan 8.370 nan 0.000 0.513 23 S N 0.100 115.857 115.700 0.095 0.000 2.359 23 S HA -0.125 4.345 4.470 -0.001 0.000 0.224 23 S C 2.147 176.920 174.600 0.289 0.000 1.035 23 S CA 0.993 59.327 58.200 0.223 0.000 1.018 23 S CB -0.240 63.011 63.200 0.085 0.000 0.876 23 S HN 0.224 nan 8.310 nan 0.000 0.448 24 V N 1.874 121.863 119.914 0.125 0.000 2.427 24 V HA -0.156 3.963 4.120 -0.001 0.000 0.248 24 V C 2.594 178.786 176.094 0.163 0.000 1.051 24 V CA 1.588 63.953 62.300 0.109 0.000 1.048 24 V CB -1.149 30.526 31.823 -0.246 0.000 0.666 24 V HN 0.540 nan 8.190 nan 0.000 0.456 25 A N -0.935 121.948 122.820 0.106 0.000 1.972 25 A HA -0.264 4.055 4.320 -0.001 0.000 0.219 25 A C 2.171 179.816 177.584 0.101 0.000 1.169 25 A CA 1.735 53.833 52.037 0.101 0.000 0.635 25 A CB -0.410 18.631 19.000 0.068 0.000 0.810 25 A HN 0.620 nan 8.150 nan 0.000 0.446 26 Q N -0.946 118.922 119.800 0.113 0.000 2.050 26 Q HA -0.194 4.145 4.340 -0.001 0.000 0.202 26 Q C 2.336 178.342 176.000 0.010 0.000 0.980 26 Q CA 1.750 57.599 55.803 0.077 0.000 0.840 26 Q CB -0.453 28.363 28.738 0.130 0.000 0.898 26 Q HN 0.765 nan 8.270 nan 0.000 0.424 27 C N 0.775 120.088 119.300 0.023 0.000 2.432 27 C HA -0.127 4.332 4.460 -0.001 0.000 0.277 27 C C 2.450 177.381 174.990 -0.097 0.000 1.249 27 C CA 0.750 59.719 59.018 -0.081 0.000 1.725 27 C CB -0.659 27.084 27.740 0.005 0.000 2.028 27 C HN 0.463 nan 8.230 nan 0.000 0.477 28 K N 0.522 120.937 120.400 0.026 0.000 2.057 28 K HA -0.064 4.255 4.320 -0.001 0.000 0.207 28 K C 2.263 178.961 176.600 0.163 0.000 1.049 28 K CA 1.575 57.905 56.287 0.071 0.000 0.931 28 K CB -0.526 32.111 32.500 0.228 0.000 0.714 28 K HN 0.588 nan 8.250 nan 0.000 0.440 29 G N 1.497 110.376 108.800 0.132 0.000 2.440 29 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.218 29 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.218 29 G C 1.479 176.414 174.900 0.059 0.000 1.154 29 G CA 0.648 45.821 45.100 0.121 0.000 0.767 29 G HN 0.097 nan 8.290 nan 0.000 0.552 30 L N -0.400 120.808 121.223 -0.025 0.000 2.046 30 L HA -0.035 4.305 4.340 -0.001 0.000 0.208 30 L C 3.080 179.863 176.870 -0.146 0.000 1.077 30 L CA 0.968 55.755 54.840 -0.089 0.000 0.747 30 L CB -0.326 41.653 42.059 -0.132 0.000 0.896 30 L HN 0.237 nan 8.230 nan 0.000 0.432 31 M N -1.655 117.825 119.600 -0.199 0.000 2.117 31 M HA -0.232 4.248 4.480 -0.001 0.000 0.262 31 M C 2.228 178.340 176.300 -0.313 0.000 1.065 31 M CA 1.972 57.080 55.300 -0.320 0.000 1.114 31 M CB -0.388 31.948 32.600 -0.440 0.000 1.361 31 M HN 0.106 nan 8.290 nan 0.000 0.408 32 Y N -0.416 119.824 120.300 -0.099 0.000 2.314 32 Y HA -0.105 4.445 4.550 -0.000 0.000 0.293 32 Y C 2.740 178.593 175.900 -0.078 0.000 1.129 32 Y CA 1.214 59.270 58.100 -0.074 0.000 1.201 32 Y CB -0.646 37.786 38.460 -0.047 0.000 0.999 32 Y HN 0.193 nan 8.280 nan 0.000 0.541 33 S N 0.119 115.848 115.700 0.049 0.000 2.368 33 S HA -0.164 4.305 4.470 -0.001 0.000 0.225 33 S C 2.024 176.587 174.600 -0.062 0.000 1.030 33 S CA 1.550 59.746 58.200 -0.006 0.000 0.999 33 S CB -0.434 62.750 63.200 -0.026 0.000 0.844 33 S HN 0.368 nan 8.310 nan 0.000 0.459 34 I N -0.309 120.176 120.570 -0.142 0.000 2.333 34 I HA -0.007 4.162 4.170 -0.001 0.000 0.246 34 I C 0.963 176.972 176.117 -0.181 0.000 1.106 34 I CA 0.556 61.715 61.300 -0.234 0.000 1.411 34 I CB 0.134 37.844 38.000 -0.483 0.000 1.082 34 I HN 0.270 nan 8.210 nan 0.000 0.420 35 C N 2.443 121.646 119.300 -0.160 0.000 2.621 35 C HA 0.383 4.842 4.460 -0.001 0.000 0.272 35 C C -1.346 173.613 174.990 -0.053 0.000 1.119 35 C CA -1.665 57.284 59.018 -0.116 0.000 1.593 35 C CB -0.435 27.210 27.740 -0.158 0.000 1.749 35 C HN 0.123 nan 8.230 nan 0.000 0.420 36 P HA -0.062 nan 4.420 nan 0.000 0.221 36 P C 0.686 178.030 177.300 0.075 0.000 1.145 36 P CA 1.486 64.616 63.100 0.049 0.000 0.795 36 P CB 0.171 31.887 31.700 0.026 0.000 0.775 37 D N -1.648 118.773 120.400 0.035 0.000 2.339 37 D HA 0.032 4.671 4.640 -0.001 0.000 0.217 37 D C 0.490 176.814 176.300 0.041 0.000 1.050 37 D CA 0.021 54.044 54.000 0.039 0.000 0.856 37 D CB -0.143 40.664 40.800 0.013 0.000 0.922 37 D HN -0.006 nan 8.370 nan 0.000 0.518 38 V N 0.808 120.727 119.914 0.008 0.000 2.963 38 V HA 0.104 4.223 4.120 -0.001 0.000 0.306 38 V C 0.177 176.277 176.094 0.009 0.000 1.077 38 V CA 0.420 62.680 62.300 -0.067 0.000 1.124 38 V CB 1.396 33.078 31.823 -0.234 0.000 0.987 38 V HN 0.029 nan 8.190 nan 0.000 0.487 39 T N 5.628 120.182 114.554 0.000 0.000 2.779 39 T HA 0.485 4.834 4.350 -0.001 0.000 0.280 39 T C -0.567 174.132 174.700 -0.001 0.000 0.987 39 T CA -0.288 61.857 62.100 0.075 0.000 0.966 39 T CB 1.349 70.276 68.868 0.099 0.000 0.933 39 T HN 0.485 nan 8.240 nan 0.000 0.442 40 V N 4.491 124.421 119.914 0.027 0.000 2.350 40 V HA 0.357 4.476 4.120 -0.001 0.000 0.276 40 V C 0.015 176.202 176.094 0.154 0.000 1.028 40 V CA -0.726 61.583 62.300 0.015 0.000 0.860 40 V CB 1.296 33.081 31.823 -0.063 0.000 0.990 40 V HN 0.689 nan 8.190 nan 0.000 0.453 41 V N 4.297 124.311 119.914 0.167 0.000 2.394 41 V HA 0.347 4.466 4.120 -0.001 0.000 0.282 41 V C 0.044 176.282 176.094 0.240 0.000 1.031 41 V CA -0.756 61.679 62.300 0.226 0.000 0.881 41 V CB 1.550 33.567 31.823 0.323 0.000 0.982 41 V HN 0.768 nan 8.190 nan 0.000 0.451 42 D N 3.250 123.789 120.400 0.232 0.000 2.350 42 D HA 0.242 4.881 4.640 -0.001 0.000 0.249 42 D C 0.683 177.032 176.300 0.082 0.000 1.119 42 D CA -0.009 54.107 54.000 0.194 0.000 0.886 42 D CB 2.525 43.460 40.800 0.225 0.000 1.195 42 D HN 0.234 nan 8.370 nan 0.000 0.437 43 V N 1.520 121.405 119.914 -0.047 0.000 2.465 43 V HA 0.040 4.159 4.120 -0.001 0.000 0.230 43 V C 0.812 176.790 176.094 -0.193 0.000 1.084 43 V CA 0.853 63.130 62.300 -0.039 0.000 1.092 43 V CB 0.098 31.925 31.823 0.007 0.000 0.730 43 V HN 0.895 nan 8.190 nan 0.000 0.491 44 C N -1.772 117.284 119.300 -0.407 0.000 3.312 44 C HA 0.592 5.051 4.460 -0.001 0.000 0.332 44 C C 0.066 174.635 174.990 -0.702 0.000 1.340 44 C CA -0.640 58.094 59.018 -0.473 0.000 1.265 44 C CB 0.898 28.392 27.740 -0.410 0.000 1.563 44 C HN 0.582 nan 8.230 nan 0.000 0.471 45 H N 0.302 119.274 119.070 -0.164 0.000 3.230 45 H HA 0.179 4.735 4.556 -0.001 0.000 0.259 45 H C 1.403 176.656 175.328 -0.125 0.000 1.195 45 H CA 0.877 56.827 56.048 -0.163 0.000 1.112 45 H CB 0.602 30.256 29.762 -0.180 0.000 1.638 45 H HN 0.856 nan 8.280 nan 0.000 0.624 46 S N 0.475 116.134 115.700 -0.068 0.000 2.556 46 S HA 0.052 4.521 4.470 -0.001 0.000 0.216 46 S C 1.116 175.690 174.600 -0.044 0.000 0.970 46 S CA -0.561 57.596 58.200 -0.071 0.000 0.912 46 S CB -0.355 62.783 63.200 -0.104 0.000 0.790 46 S HN 0.319 nan 8.310 nan 0.000 0.504 47 M N 1.550 121.160 119.600 0.016 0.000 2.247 47 M HA 0.179 4.658 4.480 -0.001 0.000 0.318 47 M C -0.371 175.922 176.300 -0.011 0.000 1.054 47 M CA 0.282 55.663 55.300 0.136 0.000 1.117 47 M CB -0.642 32.104 32.600 0.243 0.000 1.515 47 M HN -0.084 nan 8.290 nan 0.000 0.442 48 T N 3.750 118.295 114.554 -0.014 0.000 2.831 48 T HA 0.167 4.516 4.350 -0.001 0.000 0.291 48 T C -2.265 172.304 174.700 -0.219 0.000 0.981 48 T CA -0.467 61.566 62.100 -0.112 0.000 1.174 48 T CB -0.608 68.223 68.868 -0.062 0.000 0.929 48 T HN 0.521 nan 8.240 nan 0.000 0.532 49 P HA -0.078 nan 4.420 nan 0.000 0.262 49 P C 0.277 177.168 177.300 -0.682 0.000 1.182 49 P CA 0.233 62.796 63.100 -0.894 0.000 0.761 49 P CB 0.108 30.787 31.700 -1.701 0.000 0.795 50 W N 0.163 121.481 121.300 0.030 0.000 2.560 50 W HA -0.166 4.493 4.660 -0.002 0.000 0.279 50 W C -0.119 176.392 176.519 -0.013 0.000 1.090 50 W CA 0.224 57.578 57.345 0.015 0.000 0.535 50 W CB -2.313 27.156 29.460 0.014 0.000 2.121 50 W HN 0.362 nan 8.180 nan 0.000 1.314 51 D N 1.835 122.277 120.400 0.069 0.000 2.500 51 D HA 0.349 4.988 4.640 -0.001 0.000 0.219 51 D C 1.387 177.652 176.300 -0.058 0.000 1.137 51 D CA 0.561 54.557 54.000 -0.007 0.000 0.946 51 D CB 0.640 41.413 40.800 -0.046 0.000 1.022 51 D HN -0.032 nan 8.370 nan 0.000 0.518 52 V N 1.627 121.507 119.914 -0.057 0.000 2.594 52 V HA -0.168 3.951 4.120 -0.001 0.000 0.253 52 V C 1.678 177.661 176.094 -0.186 0.000 1.069 52 V CA 1.232 63.505 62.300 -0.046 0.000 1.082 52 V CB -0.528 31.325 31.823 0.050 0.000 0.680 52 V HN 0.180 nan 8.190 nan 0.000 0.469 53 E N 0.937 120.863 120.200 -0.455 0.000 2.072 53 E HA -0.153 4.196 4.350 -0.001 0.000 0.191 53 E C 2.253 178.649 176.600 -0.339 0.000 0.985 53 E CA 1.535 57.540 56.400 -0.659 0.000 0.801 53 E CB -0.316 28.950 29.700 -0.724 0.000 0.750 53 E HN 0.855 nan 8.360 nan 0.000 0.452 54 E N 0.109 120.133 120.200 -0.293 0.000 2.072 54 E HA -0.136 4.213 4.350 -0.001 0.000 0.191 54 E C 2.147 178.426 176.600 -0.535 0.000 0.985 54 E CA 1.160 57.333 56.400 -0.379 0.000 0.801 54 E CB -0.276 29.269 29.700 -0.258 0.000 0.750 54 E HN 0.295 nan 8.360 nan 0.000 0.452 55 G N 0.746 109.396 108.800 -0.250 0.000 2.442 55 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.219 55 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.219 55 G C 1.650 176.506 174.900 -0.074 0.000 1.141 55 G CA 0.921 45.959 45.100 -0.103 0.000 0.763 55 G HN 0.417 nan 8.290 nan 0.000 0.554 56 A N 0.747 123.542 122.820 -0.040 0.000 1.933 56 A HA 0.002 4.321 4.320 -0.001 0.000 0.218 56 A C 2.427 180.015 177.584 0.007 0.000 1.175 56 A CA 1.486 53.560 52.037 0.062 0.000 0.628 56 A CB -0.355 18.795 19.000 0.250 0.000 0.814 56 A HN 0.362 nan 8.150 nan 0.000 0.444 57 R N -1.622 118.798 120.500 -0.132 0.000 2.120 57 R HA -0.129 4.210 4.340 -0.001 0.000 0.234 57 R C 1.498 177.822 176.300 0.039 0.000 1.123 57 R CA 1.497 57.539 56.100 -0.096 0.000 0.975 57 R CB -0.391 29.791 30.300 -0.196 0.000 0.866 57 R HN 0.664 nan 8.270 nan 0.000 0.446 58 Y N 0.271 120.627 120.300 0.095 0.000 2.561 58 Y HA 0.005 4.555 4.550 -0.001 0.000 0.291 58 Y C 1.943 177.900 175.900 0.095 0.000 1.141 58 Y CA 0.136 58.289 58.100 0.089 0.000 1.303 58 Y CB -0.260 38.229 38.460 0.049 0.000 1.015 58 Y HN 0.166 nan 8.280 nan 0.000 0.547 59 I N -5.474 115.229 120.570 0.221 0.000 4.471 59 I HA 0.145 4.314 4.170 -0.001 0.000 0.326 59 I C 1.754 177.969 176.117 0.163 0.000 1.300 59 I CA 0.289 61.700 61.300 0.185 0.000 1.237 59 I CB -0.428 37.727 38.000 0.258 0.000 1.195 59 I HN -0.164 nan 8.210 nan 0.000 0.427 60 V N 2.587 122.590 119.914 0.148 0.000 2.490 60 V HA -0.210 3.910 4.120 -0.001 0.000 0.250 60 V C 1.562 177.821 176.094 0.275 0.000 1.061 60 V CA 2.598 64.989 62.300 0.152 0.000 1.064 60 V CB -0.488 31.385 31.823 0.083 0.000 0.670 60 V HN 0.481 nan 8.190 nan 0.000 0.461 61 D N -0.850 119.702 120.400 0.252 0.000 2.349 61 D HA 0.150 4.789 4.640 -0.001 0.000 0.214 61 D C 1.872 178.416 176.300 0.407 0.000 1.063 61 D CA 0.178 54.375 54.000 0.329 0.000 0.847 61 D CB 0.395 41.407 40.800 0.354 0.000 0.933 61 D HN 0.429 nan 8.370 nan 0.000 0.513 62 L N 0.858 122.224 121.223 0.239 0.000 2.093 62 L HA -0.066 4.273 4.340 -0.001 0.000 0.208 62 L C -0.485 176.564 176.870 0.298 0.000 1.085 62 L CA 1.118 56.145 54.840 0.311 0.000 0.755 62 L CB -1.512 40.476 42.059 -0.119 0.000 0.904 62 L HN -0.024 nan 8.230 nan 0.000 0.435 63 P HA -0.238 nan 4.420 nan 0.000 0.216 63 P C 1.266 178.417 177.300 -0.249 0.000 1.157 63 P CA 1.608 64.427 63.100 -0.469 0.000 0.880 63 P CB -0.169 31.107 31.700 -0.707 0.000 0.791 64 R N -1.446 118.991 120.500 -0.106 0.000 2.237 64 R HA -0.023 4.316 4.340 -0.001 0.000 0.219 64 R C 1.509 177.748 176.300 -0.102 0.000 1.080 64 R CA 1.252 57.331 56.100 -0.037 0.000 0.995 64 R CB -1.253 28.991 30.300 -0.093 0.000 0.875 64 R HN 0.167 nan 8.270 nan 0.000 0.462 65 F N 0.154 120.268 119.950 0.274 0.000 2.512 65 F HA 0.258 4.784 4.527 -0.001 0.000 0.296 65 F C 0.526 176.369 175.800 0.070 0.000 1.110 65 F CA 0.046 58.152 58.000 0.176 0.000 1.446 65 F CB 0.028 39.088 39.000 0.100 0.000 1.092 65 F HN -0.168 nan 8.300 nan 0.000 0.554 66 F N 0.307 120.492 119.950 0.392 0.000 2.432 66 F HA 0.440 4.966 4.527 -0.002 0.000 0.329 66 F C -2.002 174.029 175.800 0.386 0.000 1.076 66 F CA -2.985 55.239 58.000 0.373 0.000 1.018 66 F CB 0.412 39.642 39.000 0.383 0.000 1.201 66 F HN -0.393 nan 8.300 nan 0.000 0.489 67 P HA -0.022 nan 4.420 nan 0.000 0.265 67 P C -0.839 176.592 177.300 0.218 0.000 1.187 67 P CA 0.080 63.320 63.100 0.232 0.000 0.766 67 P CB 0.355 32.130 31.700 0.124 0.000 0.820 68 E N 1.221 121.439 120.200 0.029 0.000 2.442 68 E HA 0.206 4.555 4.350 -0.001 0.000 0.262 68 E C 1.260 177.694 176.600 -0.276 0.000 1.004 68 E CA 1.007 57.227 56.400 -0.300 0.000 0.928 68 E CB -0.216 29.353 29.700 -0.218 0.000 0.937 68 E HN 0.782 nan 8.360 nan 0.000 0.446 69 G N 2.680 111.219 108.800 -0.436 0.000 2.175 69 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.244 69 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.244 69 G C 0.452 175.241 174.900 -0.186 0.000 0.982 69 G CA 0.150 45.108 45.100 -0.238 0.000 0.641 69 G HN 0.532 nan 8.290 nan 0.000 0.527 70 T N 1.028 115.480 114.554 -0.170 0.000 2.940 70 T HA 0.427 4.776 4.350 -0.001 0.000 0.309 70 T C 0.581 175.036 174.700 -0.408 0.000 1.056 70 T CA 0.360 62.312 62.100 -0.247 0.000 1.137 70 T CB 1.938 70.660 68.868 -0.243 0.000 0.976 70 T HN 0.505 nan 8.240 nan 0.000 0.547 71 V N 4.416 124.055 119.914 -0.459 0.000 2.427 71 V HA 0.425 4.544 4.120 -0.001 0.000 0.286 71 V C -0.514 175.213 176.094 -0.612 0.000 1.034 71 V CA -0.751 61.312 62.300 -0.395 0.000 0.893 71 V CB 0.827 32.536 31.823 -0.190 0.000 0.982 71 V HN 0.711 nan 8.190 nan 0.000 0.452 72 F N 3.133 122.908 119.950 -0.292 0.000 2.361 72 F HA 0.660 5.187 4.527 -0.001 0.000 0.364 72 F C 0.632 176.354 175.800 -0.130 0.000 1.120 72 F CA -0.551 57.234 58.000 -0.358 0.000 1.102 72 F CB 1.302 39.785 39.000 -0.863 0.000 1.183 72 F HN 0.517 nan 8.300 nan 0.000 0.476 73 A N 2.783 125.683 122.820 0.133 0.000 2.294 73 A HA 0.624 4.943 4.320 -0.001 0.000 0.316 73 A C -0.051 177.758 177.584 0.375 0.000 1.359 73 A CA -0.419 51.736 52.037 0.196 0.000 0.956 73 A CB -0.204 18.822 19.000 0.042 0.000 1.155 73 A HN 0.705 nan 8.150 nan 0.000 0.544 74 T N -0.566 114.191 114.554 0.338 0.000 2.881 74 T HA 0.695 5.044 4.350 -0.001 0.000 0.291 74 T C -0.629 174.246 174.700 0.292 0.000 0.990 74 T CA -0.499 61.794 62.100 0.322 0.000 0.976 74 T CB 1.563 70.625 68.868 0.323 0.000 0.970 74 T HN 0.801 nan 8.240 nan 0.000 0.438 75 T N 1.815 116.541 114.554 0.286 0.000 3.395 75 T HA 0.543 4.892 4.350 -0.001 0.000 0.330 75 T C -1.221 173.627 174.700 0.247 0.000 1.076 75 T CA -0.348 61.926 62.100 0.291 0.000 1.070 75 T CB 1.688 70.823 68.868 0.445 0.000 1.119 75 T HN 0.960 nan 8.240 nan 0.000 0.462 76 T N 4.199 118.867 114.554 0.190 0.000 2.807 76 T HA 0.604 4.953 4.350 -0.001 0.000 0.279 76 T C -1.337 173.509 174.700 0.243 0.000 0.993 76 T CA -0.370 61.857 62.100 0.213 0.000 0.970 76 T CB 0.909 69.864 68.868 0.144 0.000 0.950 76 T HN 0.666 nan 8.240 nan 0.000 0.441 77 Y N 6.592 127.061 120.300 0.282 0.000 2.495 77 Y HA 0.306 4.855 4.550 -0.001 0.000 0.362 77 Y C -1.545 174.490 175.900 0.226 0.000 0.956 77 Y CA -2.089 56.166 58.100 0.258 0.000 1.127 77 Y CB 1.424 40.056 38.460 0.286 0.000 1.173 77 Y HN 0.593 nan 8.280 nan 0.000 0.639 78 P HA -0.201 nan 4.420 nan 0.000 0.219 78 P C 0.972 178.311 177.300 0.064 0.000 1.146 78 P CA 1.380 64.552 63.100 0.120 0.000 0.808 78 P CB 0.307 32.002 31.700 -0.009 0.000 0.779 79 A N -0.481 122.440 122.820 0.169 0.000 2.327 79 A HA 0.113 4.432 4.320 -0.001 0.000 0.228 79 A C 0.994 178.650 177.584 0.119 0.000 1.275 79 A CA 0.005 52.122 52.037 0.133 0.000 0.875 79 A CB -1.369 17.724 19.000 0.154 0.000 0.925 79 A HN 0.166 nan 8.150 nan 0.000 0.493 80 T N -0.260 114.348 114.554 0.089 0.000 2.905 80 T HA 0.337 4.686 4.350 -0.001 0.000 0.299 80 T C 1.470 175.724 174.700 -0.742 0.000 1.024 80 T CA 1.672 63.522 62.100 -0.417 0.000 1.151 80 T CB -0.034 68.719 68.868 -0.192 0.000 0.987 80 T HN 1.705 nan 8.240 nan 0.000 0.535 81 G N 3.246 110.990 108.800 -1.761 0.000 2.179 81 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.260 81 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.260 81 G C 0.361 175.077 174.900 -0.307 0.000 0.977 81 G CA 0.811 45.391 45.100 -0.868 0.000 0.641 81 G HN 1.320 nan 8.290 nan 0.000 0.533 82 T N -2.888 111.540 114.554 -0.210 0.000 2.852 82 T HA 0.578 4.927 4.350 -0.001 0.000 0.281 82 T C 1.785 176.570 174.700 0.142 0.000 0.993 82 T CA 1.016 63.119 62.100 0.005 0.000 0.933 82 T CB 1.033 69.919 68.868 0.030 0.000 1.187 82 T HN 0.890 nan 8.240 nan 0.000 0.559 83 T N -2.501 112.126 114.554 0.122 0.000 3.118 83 T HA 0.096 4.445 4.350 -0.001 0.000 0.260 83 T C 1.081 175.880 174.700 0.165 0.000 1.139 83 T CA 0.476 62.657 62.100 0.136 0.000 1.085 83 T CB -0.749 68.171 68.868 0.087 0.000 0.934 83 T HN 0.748 nan 8.240 nan 0.000 0.518 84 T N 2.197 116.871 114.554 0.200 0.000 2.906 84 T HA 0.284 4.633 4.350 -0.001 0.000 0.320 84 T C -0.165 174.698 174.700 0.272 0.000 1.088 84 T CA -0.230 62.001 62.100 0.219 0.000 1.120 84 T CB 0.146 69.163 68.868 0.249 0.000 1.000 84 T HN 0.225 nan 8.240 nan 0.000 0.550 85 R N 2.320 122.945 120.500 0.209 0.000 2.771 85 R HA 0.450 4.789 4.340 -0.001 0.000 0.274 85 R C -0.197 176.219 176.300 0.192 0.000 0.987 85 R CA -0.716 55.493 56.100 0.180 0.000 0.908 85 R CB 1.825 32.182 30.300 0.095 0.000 1.213 85 R HN 0.694 nan 8.270 nan 0.000 0.468 86 S N 0.118 115.943 115.700 0.208 0.000 2.589 86 S HA 0.178 4.647 4.470 -0.001 0.000 0.265 86 S C -0.142 174.526 174.600 0.114 0.000 1.342 86 S CA -0.505 57.810 58.200 0.192 0.000 1.005 86 S CB 0.959 64.286 63.200 0.212 0.000 0.909 86 S HN 0.360 nan 8.310 nan 0.000 0.555 87 V N 0.925 120.892 119.914 0.088 0.000 2.581 87 V HA 0.811 4.930 4.120 -0.001 0.000 0.303 87 V C -0.478 175.676 176.094 0.100 0.000 1.041 87 V CA -0.639 61.700 62.300 0.064 0.000 0.907 87 V CB 1.202 33.023 31.823 -0.004 0.000 0.994 87 V HN 0.956 nan 8.190 nan 0.000 0.442 88 A N 6.369 129.268 122.820 0.133 0.000 2.318 88 A HA 0.841 5.160 4.320 -0.001 0.000 0.317 88 A C -0.730 176.970 177.584 0.194 0.000 1.159 88 A CA -0.207 51.936 52.037 0.175 0.000 0.799 88 A CB 1.477 20.590 19.000 0.189 0.000 1.194 88 A HN 1.894 nan 8.150 nan 0.000 0.479 89 V N 0.229 120.254 119.914 0.185 0.000 2.709 89 V HA 0.710 4.829 4.120 -0.001 0.000 0.308 89 V C -0.303 175.945 176.094 0.257 0.000 1.062 89 V CA -1.012 61.386 62.300 0.163 0.000 0.901 89 V CB 1.663 33.479 31.823 -0.011 0.000 1.003 89 V HN 0.937 nan 8.190 nan 0.000 0.425 90 R N 4.299 124.966 120.500 0.278 0.000 2.202 90 R HA 0.602 4.941 4.340 -0.001 0.000 0.334 90 R C 0.142 176.625 176.300 0.305 0.000 1.036 90 R CA -0.576 55.694 56.100 0.283 0.000 0.878 90 R CB 0.945 31.389 30.300 0.240 0.000 1.067 90 R HN 0.983 nan 8.270 nan 0.000 0.457 91 I N 0.992 121.763 120.570 0.335 0.000 3.079 91 I HA 0.166 4.335 4.170 -0.001 0.000 0.295 91 I C 0.758 177.039 176.117 0.272 0.000 1.094 91 I CA -0.467 61.023 61.300 0.317 0.000 1.295 91 I CB 1.071 39.251 38.000 0.300 0.000 1.443 91 I HN 0.644 nan 8.210 nan 0.000 0.607 92 K N 0.935 121.481 120.400 0.244 0.000 2.118 92 K HA 0.143 4.463 4.320 -0.001 0.000 0.214 92 K C 0.666 177.400 176.600 0.223 0.000 1.023 92 K CA 0.095 56.495 56.287 0.189 0.000 0.948 92 K CB 0.144 32.717 32.500 0.122 0.000 0.851 92 K HN 0.647 nan 8.250 nan 0.000 0.455 93 Q N 0.841 120.785 119.800 0.240 0.000 2.257 93 Q HA 0.314 4.653 4.340 -0.001 0.000 0.255 93 Q C -1.392 174.818 176.000 0.350 0.000 0.920 93 Q CA -0.262 55.709 55.803 0.279 0.000 0.927 93 Q CB 1.828 30.693 28.738 0.211 0.000 1.229 93 Q HN 0.439 nan 8.270 nan 0.000 0.433 94 A N 2.889 125.944 122.820 0.390 0.000 2.437 94 A HA 0.522 4.841 4.320 -0.001 0.000 0.303 94 A C 0.444 178.209 177.584 0.302 0.000 1.324 94 A CA 0.016 52.262 52.037 0.348 0.000 0.983 94 A CB -0.186 19.111 19.000 0.495 0.000 1.142 94 A HN 0.803 nan 8.150 nan 0.000 0.541 95 A N 3.472 126.422 122.820 0.217 0.000 2.339 95 A HA 0.341 4.660 4.320 -0.001 0.000 0.272 95 A C 0.628 177.916 177.584 -0.492 0.000 1.182 95 A CA 0.311 52.307 52.037 -0.069 0.000 0.819 95 A CB 0.091 19.062 19.000 -0.048 0.000 1.115 95 A HN 0.764 nan 8.150 nan 0.000 0.512 96 K N -0.866 119.198 120.400 -0.560 0.000 2.138 96 K HA 0.542 4.861 4.320 -0.001 0.000 0.263 96 K C 0.339 176.763 176.600 -0.293 0.000 0.965 96 K CA 0.158 56.079 56.287 -0.611 0.000 0.868 96 K CB 1.784 33.903 32.500 -0.636 0.000 1.083 96 K HN 0.829 nan 8.250 nan 0.000 0.443 97 G N 0.002 108.676 108.800 -0.209 0.000 3.247 97 G HA2 0.760 4.719 3.960 -0.001 0.000 0.226 97 G HA3 0.760 4.719 3.960 -0.001 0.000 0.226 97 G C -0.221 174.655 174.900 -0.040 0.000 1.220 97 G CA -0.339 44.712 45.100 -0.081 0.000 0.875 97 G HN 0.829 nan 8.290 nan 0.000 0.606 98 G N -1.842 106.972 108.800 0.024 0.000 2.500 98 G HA2 0.391 4.351 3.960 -0.001 0.000 0.209 98 G HA3 0.391 4.351 3.960 -0.001 0.000 0.209 98 G C 0.733 175.612 174.900 -0.035 0.000 1.283 98 G CA 0.601 45.715 45.100 0.023 0.000 0.960 98 G HN 1.879 nan 8.290 nan 0.000 0.528 99 A N -0.729 122.061 122.820 -0.050 0.000 2.307 99 A HA 0.591 4.910 4.320 -0.001 0.000 0.218 99 A C 1.803 179.316 177.584 -0.118 0.000 1.228 99 A CA 1.767 53.735 52.037 -0.116 0.000 0.857 99 A CB -0.153 18.815 19.000 -0.055 0.000 0.897 99 A HN 0.855 nan 8.150 nan 0.000 0.495 100 R N -1.369 119.082 120.500 -0.082 0.000 2.467 100 R HA 0.203 4.542 4.340 -0.001 0.000 0.253 100 R C 0.289 176.541 176.300 -0.080 0.000 0.910 100 R CA 1.010 57.063 56.100 -0.079 0.000 1.167 100 R CB 0.208 30.485 30.300 -0.038 0.000 1.748 100 R HN 1.081 nan 8.270 nan 0.000 0.465 101 G N 2.115 110.867 108.800 -0.080 0.000 2.777 101 G HA2 -0.136 3.823 3.960 -0.001 0.000 0.686 101 G HA3 -0.136 3.823 3.960 -0.001 0.000 0.686 101 G C -0.945 173.863 174.900 -0.153 0.000 1.177 101 G CA 0.046 45.074 45.100 -0.120 0.000 0.775 101 G HN 0.433 nan 8.290 nan 0.000 0.613 102 Q N -0.710 118.945 119.800 -0.241 0.000 3.096 102 Q HA 0.306 4.645 4.340 -0.001 0.000 0.311 102 Q C -1.226 174.554 176.000 -0.367 0.000 0.883 102 Q CA -1.240 54.399 55.803 -0.273 0.000 0.824 102 Q CB 0.204 28.876 28.738 -0.110 0.000 1.625 102 Q HN 0.870 nan 8.270 nan 0.000 0.506 103 W N 0.662 121.918 121.300 -0.073 0.000 2.251 103 W HA 0.688 5.347 4.660 -0.001 0.000 0.329 103 W C 0.454 176.863 176.519 -0.182 0.000 1.234 103 W CA -0.041 57.239 57.345 -0.110 0.000 1.228 103 W CB 1.226 30.650 29.460 -0.060 0.000 1.135 103 W HN 0.714 nan 8.180 nan 0.000 0.576 104 A N 2.161 124.992 122.820 0.019 0.000 2.286 104 A HA 0.881 5.201 4.320 -0.001 0.000 0.286 104 A C 0.441 177.804 177.584 -0.369 0.000 1.097 104 A CA 0.398 52.364 52.037 -0.119 0.000 0.821 104 A CB 0.319 19.184 19.000 -0.226 0.000 1.076 104 A HN 1.351 nan 8.150 nan 0.000 0.490 105 G N -0.473 108.105 108.800 -0.369 0.000 2.434 105 G HA2 0.365 4.324 3.960 -0.001 0.000 0.671 105 G HA3 0.365 4.324 3.960 -0.001 0.000 0.671 105 G C -0.042 174.558 174.900 -0.500 0.000 1.280 105 G CA -0.143 44.474 45.100 -0.805 0.000 0.975 105 G HN 2.028 nan 8.290 nan 0.000 0.510 106 S N -0.020 115.475 115.700 -0.341 0.000 2.596 106 S HA 0.692 5.161 4.470 -0.001 0.000 0.260 106 S C 1.782 176.339 174.600 -0.073 0.000 1.336 106 S CA 0.947 59.107 58.200 -0.066 0.000 0.993 106 S CB 0.920 64.190 63.200 0.116 0.000 0.923 106 S HN 2.857 nan 8.310 nan 0.000 0.567 107 G N 1.163 109.965 108.800 0.004 0.000 2.596 107 G HA2 -0.133 3.826 3.960 -0.001 0.000 0.295 107 G HA3 -0.133 3.826 3.960 -0.001 0.000 0.295 107 G C 0.787 175.683 174.900 -0.006 0.000 1.240 107 G CA 0.618 45.729 45.100 0.020 0.000 0.985 107 G HN 1.948 nan 8.290 nan 0.000 0.555 108 A N 0.763 123.595 122.820 0.020 0.000 2.276 108 A HA 0.620 4.939 4.320 -0.001 0.000 0.212 108 A C 1.950 179.556 177.584 0.036 0.000 1.230 108 A CA 1.645 53.704 52.037 0.037 0.000 0.844 108 A CB -1.152 17.890 19.000 0.069 0.000 0.860 108 A HN 2.872 nan 8.150 nan 0.000 0.486 109 G N -1.362 107.379 108.800 -0.098 0.000 2.756 109 G HA2 -0.013 3.946 3.960 -0.001 0.000 0.678 109 G HA3 -0.013 3.946 3.960 -0.001 0.000 0.678 109 G C -0.657 174.145 174.900 -0.164 0.000 1.349 109 G CA -0.551 44.404 45.100 -0.243 0.000 0.847 109 G HN 0.502 nan 8.290 nan 0.000 0.548 110 F N 1.036 121.032 119.950 0.078 0.000 2.332 110 F HA 0.497 5.023 4.527 -0.001 0.000 0.368 110 F C 0.786 176.380 175.800 -0.343 0.000 1.110 110 F CA -1.159 56.796 58.000 -0.074 0.000 1.087 110 F CB 1.579 40.566 39.000 -0.021 0.000 1.235 110 F HN 0.692 nan 8.300 nan 0.000 0.470 111 E N 4.559 124.438 120.200 -0.536 0.000 2.366 111 E HA 0.166 4.515 4.350 -0.001 0.000 0.266 111 E C -0.447 175.606 176.600 -0.910 0.000 1.015 111 E CA -0.609 54.913 56.400 -1.462 0.000 0.906 111 E CB 0.605 29.713 29.700 -0.987 0.000 0.979 111 E HN 0.381 nan 8.360 nan 0.000 0.443 112 R N 2.876 122.684 120.500 -1.154 0.000 2.338 112 R HA 0.389 4.729 4.340 -0.001 0.000 0.317 112 R C -0.255 175.962 176.300 -0.138 0.000 0.968 112 R CA -0.622 55.297 56.100 -0.301 0.000 0.849 112 R CB 1.394 31.786 30.300 0.152 0.000 1.128 112 R HN 0.605 nan 8.270 nan 0.000 0.448 113 A N 2.877 125.658 122.820 -0.065 0.000 2.507 113 A HA 0.053 4.372 4.320 -0.001 0.000 0.235 113 A C 0.239 177.875 177.584 0.087 0.000 1.070 113 A CA -0.051 51.983 52.037 -0.004 0.000 0.768 113 A CB 0.166 19.149 19.000 -0.028 0.000 1.011 113 A HN 0.681 nan 8.150 nan 0.000 0.502 114 E N -0.177 120.087 120.200 0.106 0.000 2.390 114 E HA 0.379 4.728 4.350 -0.001 0.000 0.261 114 E C 1.012 177.679 176.600 0.112 0.000 1.076 114 E CA 0.766 57.254 56.400 0.146 0.000 0.905 114 E CB 0.414 30.191 29.700 0.128 0.000 0.984 114 E HN 1.330 nan 8.360 nan 0.000 0.427 115 G N 1.804 110.692 108.800 0.148 0.000 2.221 115 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.265 115 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.265 115 G C 0.560 175.497 174.900 0.063 0.000 1.041 115 G CA 0.573 45.747 45.100 0.124 0.000 0.807 115 G HN 0.412 nan 8.290 nan 0.000 0.502 116 S N -1.326 114.388 115.700 0.023 0.000 2.540 116 S HA 0.408 4.877 4.470 -0.001 0.000 0.218 116 S C 0.098 174.351 174.600 -0.578 0.000 0.977 116 S CA 0.184 58.205 58.200 -0.299 0.000 0.918 116 S CB 0.337 63.258 63.200 -0.464 0.000 0.806 116 S HN 0.543 nan 8.310 nan 0.000 0.496 117 Y N 0.158 120.550 120.300 0.153 0.000 2.492 117 Y HA 0.611 5.160 4.550 -0.002 0.000 0.346 117 Y C -0.400 175.632 175.900 0.220 0.000 0.997 117 Y CA -1.090 57.120 58.100 0.183 0.000 1.025 117 Y CB 1.146 39.814 38.460 0.348 0.000 1.263 117 Y HN -0.073 nan 8.280 nan 0.000 0.454 118 I N 2.758 123.504 120.570 0.293 0.000 2.474 118 I HA 0.368 4.537 4.170 -0.001 0.000 0.294 118 I C -1.233 175.065 176.117 0.302 0.000 1.005 118 I CA -0.861 60.612 61.300 0.288 0.000 1.113 118 I CB 1.620 39.719 38.000 0.164 0.000 1.289 118 I HN 0.549 nan 8.210 nan 0.000 0.436 119 Y N 5.937 126.385 120.300 0.247 0.000 2.387 119 Y HA 0.613 5.162 4.550 -0.001 0.000 0.336 119 Y C -0.161 175.832 175.900 0.155 0.000 1.067 119 Y CA -0.700 57.537 58.100 0.228 0.000 1.114 119 Y CB 2.128 40.690 38.460 0.169 0.000 1.208 119 Y HN 0.389 nan 8.280 nan 0.000 0.458 120 I N 2.627 123.365 120.570 0.280 0.000 2.498 120 I HA 0.882 5.051 4.170 -0.001 0.000 0.290 120 I C -1.300 174.950 176.117 0.222 0.000 1.032 120 I CA -0.359 61.066 61.300 0.207 0.000 1.073 120 I CB 1.085 39.170 38.000 0.141 0.000 1.251 120 I HN 0.715 nan 8.210 nan 0.000 0.426 121 A N 7.503 130.435 122.820 0.186 0.000 2.610 121 A HA 0.782 5.101 4.320 -0.001 0.000 0.291 121 A C -2.998 174.643 177.584 0.095 0.000 1.086 121 A CA -1.246 50.890 52.037 0.165 0.000 0.677 121 A CB 1.425 20.511 19.000 0.143 0.000 1.278 121 A HN 0.430 nan 8.150 nan 0.000 0.414 122 P HA -0.003 nan 4.420 nan 0.000 0.266 122 P C -0.583 176.633 177.300 -0.141 0.000 1.193 122 P CA 0.124 63.004 63.100 -0.367 0.000 0.770 122 P CB 0.378 31.448 31.700 -1.051 0.000 0.836 123 N N 2.650 121.308 118.700 -0.071 0.000 3.298 123 N HA -0.006 4.733 4.740 -0.001 0.000 0.292 123 N C 0.112 175.599 175.510 -0.039 0.000 1.271 123 N CA -0.193 52.836 53.050 -0.035 0.000 1.184 123 N CB -1.204 37.283 38.487 0.001 0.000 1.452 123 N HN 0.281 nan 8.380 nan 0.000 0.534 124 N N 0.054 118.723 118.700 -0.052 0.000 2.194 124 N HA 0.205 4.944 4.740 -0.001 0.000 0.231 124 N C 0.893 176.428 175.510 0.042 0.000 1.247 124 N CA 0.116 53.157 53.050 -0.014 0.000 0.884 124 N CB 0.238 38.699 38.487 -0.043 0.000 1.146 124 N HN 0.205 nan 8.380 nan 0.000 0.516 125 G N 0.396 109.210 108.800 0.024 0.000 2.176 125 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.232 125 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.232 125 G C 0.648 175.613 174.900 0.109 0.000 0.986 125 G CA 0.270 45.398 45.100 0.048 0.000 0.643 125 G HN 0.327 nan 8.290 nan 0.000 0.522 126 L N 0.724 122.009 121.223 0.103 0.000 2.127 126 L HA 0.189 4.528 4.340 -0.001 0.000 0.211 126 L C 2.221 179.139 176.870 0.080 0.000 1.089 126 L CA 2.270 57.194 54.840 0.140 0.000 0.757 126 L CB -0.289 41.823 42.059 0.089 0.000 0.899 126 L HN 0.431 nan 8.230 nan 0.000 0.434 127 L N -1.271 119.932 121.223 -0.034 0.000 2.629 127 L HA 0.022 4.361 4.340 -0.001 0.000 0.230 127 L C 1.848 178.585 176.870 -0.221 0.000 1.151 127 L CA 0.074 54.830 54.840 -0.140 0.000 0.924 127 L CB -0.858 41.100 42.059 -0.169 0.000 1.137 127 L HN 0.181 nan 8.230 nan 0.000 0.457 128 T N -0.254 114.118 114.554 -0.303 0.000 2.635 128 T HA -0.215 4.134 4.350 -0.001 0.000 0.267 128 T C 2.043 176.520 174.700 -0.372 0.000 1.040 128 T CA 2.384 64.184 62.100 -0.501 0.000 1.156 128 T CB -0.192 67.940 68.868 -1.227 0.000 0.863 128 T HN 0.570 nan 8.240 nan 0.000 0.430 129 T N 0.181 114.565 114.554 -0.284 0.000 2.985 129 T HA 0.043 4.392 4.350 -0.001 0.000 0.266 129 T C 2.047 176.652 174.700 -0.158 0.000 1.076 129 T CA 0.541 62.540 62.100 -0.168 0.000 1.135 129 T CB -0.731 68.110 68.868 -0.045 0.000 0.890 129 T HN 0.178 nan 8.240 nan 0.000 0.480 130 V N 2.027 121.843 119.914 -0.163 0.000 2.287 130 V HA -0.133 3.986 4.120 -0.001 0.000 0.248 130 V C 2.744 178.789 176.094 -0.082 0.000 1.053 130 V CA 1.853 64.067 62.300 -0.143 0.000 1.027 130 V CB -0.738 30.786 31.823 -0.497 0.000 0.646 130 V HN 0.482 nan 8.190 nan 0.000 0.447 131 L N -0.780 120.367 121.223 -0.127 0.000 2.109 131 L HA -0.138 4.201 4.340 -0.001 0.000 0.207 131 L C 2.496 179.359 176.870 -0.011 0.000 1.086 131 L CA 1.445 56.273 54.840 -0.020 0.000 0.760 131 L CB -0.629 41.388 42.059 -0.069 0.000 0.910 131 L HN 0.321 nan 8.230 nan 0.000 0.437 132 E N 0.357 120.499 120.200 -0.097 0.000 2.058 132 E HA -0.229 4.120 4.350 -0.001 0.000 0.194 132 E C 2.123 178.641 176.600 -0.137 0.000 0.997 132 E CA 1.478 57.814 56.400 -0.106 0.000 0.801 132 E CB 0.104 29.721 29.700 -0.137 0.000 0.746 132 E HN 0.479 nan 8.360 nan 0.000 0.450 133 E N -0.933 119.129 120.200 -0.231 0.000 2.170 133 E HA -0.083 4.266 4.350 -0.001 0.000 0.191 133 E C 1.731 178.087 176.600 -0.406 0.000 0.981 133 E CA 0.626 56.803 56.400 -0.372 0.000 0.830 133 E CB 0.176 29.567 29.700 -0.516 0.000 0.775 133 E HN 0.388 nan 8.360 nan 0.000 0.470 134 H N -0.588 118.473 119.070 -0.015 0.000 2.639 134 H HA 0.217 4.772 4.556 -0.001 0.000 0.267 134 H C 1.172 176.538 175.328 0.063 0.000 0.958 134 H CA 0.808 56.875 56.048 0.032 0.000 1.221 134 H CB 0.778 30.570 29.762 0.050 0.000 1.446 134 H HN 0.169 nan 8.280 nan 0.000 0.512 135 G N 1.168 110.057 108.800 0.150 0.000 2.877 135 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.279 135 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.279 135 G C -0.788 174.270 174.900 0.263 0.000 1.431 135 G CA -0.027 45.156 45.100 0.139 0.000 0.883 135 G HN 0.576 nan 8.290 nan 0.000 0.547 136 Y N -3.330 116.999 120.300 0.048 0.000 2.609 136 Y HA 0.737 5.287 4.550 -0.001 0.000 0.336 136 Y C 0.475 176.403 175.900 0.048 0.000 1.129 136 Y CA -1.230 56.906 58.100 0.061 0.000 1.040 136 Y CB 0.850 39.334 38.460 0.040 0.000 1.310 136 Y HN 0.472 nan 8.280 nan 0.000 0.460 137 L N 0.932 122.235 121.223 0.132 0.000 2.470 137 L HA 0.323 4.662 4.340 -0.001 0.000 0.219 137 L C -0.280 176.635 176.870 0.074 0.000 1.071 137 L CA 0.575 55.439 54.840 0.040 0.000 0.850 137 L CB 0.343 42.456 42.059 0.091 0.000 1.040 137 L HN 0.862 nan 8.230 nan 0.000 0.475 138 E N -0.861 119.476 120.200 0.228 0.000 2.388 138 E HA 0.687 5.036 4.350 -0.001 0.000 0.281 138 E C -1.449 175.207 176.600 0.094 0.000 1.046 138 E CA -0.959 55.515 56.400 0.124 0.000 0.825 138 E CB 1.877 31.662 29.700 0.142 0.000 1.243 138 E HN -0.096 nan 8.360 nan 0.000 0.438 139 A N 1.573 124.224 122.820 -0.281 0.000 2.488 139 A HA 0.728 5.047 4.320 -0.001 0.000 0.298 139 A C -2.017 175.205 177.584 -0.603 0.000 1.044 139 A CA -0.649 51.227 52.037 -0.269 0.000 0.693 139 A CB 1.026 19.893 19.000 -0.221 0.000 1.272 139 A HN 0.521 nan 8.150 nan 0.000 0.402 140 Y N 0.048 120.375 120.300 0.044 0.000 2.524 140 Y HA 0.508 5.057 4.550 -0.001 0.000 0.347 140 Y C 0.213 176.132 175.900 0.032 0.000 1.005 140 Y CA -0.630 57.497 58.100 0.044 0.000 1.025 140 Y CB 1.904 40.401 38.460 0.063 0.000 1.275 140 Y HN 0.798 nan 8.280 nan 0.000 0.460 141 E N 1.550 121.850 120.200 0.167 0.000 2.338 141 E HA 0.371 4.720 4.350 -0.001 0.000 0.272 141 E C -1.237 175.435 176.600 0.119 0.000 1.029 141 E CA -0.395 56.071 56.400 0.111 0.000 0.872 141 E CB 0.878 30.624 29.700 0.076 0.000 1.015 141 E HN 0.473 nan 8.360 nan 0.000 0.417 142 V N 5.346 125.313 119.914 0.088 0.000 2.339 142 V HA 0.113 4.232 4.120 -0.001 0.000 0.261 142 V C 0.978 177.077 176.094 0.009 0.000 1.058 142 V CA 0.391 62.721 62.300 0.050 0.000 0.897 142 V CB 0.411 32.260 31.823 0.044 0.000 1.052 142 V HN 0.932 nan 8.190 nan 0.000 0.480 143 T N -0.653 113.900 114.554 -0.000 0.000 3.028 143 T HA 0.118 4.467 4.350 -0.001 0.000 0.262 143 T C 0.872 175.547 174.700 -0.042 0.000 0.916 143 T CA 0.416 62.507 62.100 -0.016 0.000 0.873 143 T CB 0.402 69.279 68.868 0.015 0.000 1.232 143 T HN 0.487 nan 8.240 nan 0.000 0.529 144 S N 3.079 118.748 115.700 -0.052 0.000 2.533 144 S HA 0.293 4.763 4.470 -0.001 0.000 0.282 144 S C -1.707 172.811 174.600 -0.136 0.000 1.304 144 S CA -1.111 57.048 58.200 -0.068 0.000 1.063 144 S CB 0.991 64.169 63.200 -0.036 0.000 0.881 144 S HN 0.086 nan 8.310 nan 0.000 0.493 145 P HA 0.040 nan 4.420 nan 0.000 0.234 145 P C 0.503 177.693 177.300 -0.184 0.000 1.167 145 P CA 0.795 63.821 63.100 -0.123 0.000 0.763 145 P CB 0.070 31.726 31.700 -0.073 0.000 0.835 146 K N -0.419 119.846 120.400 -0.225 0.000 2.217 146 K HA -0.016 4.303 4.320 -0.001 0.000 0.202 146 K C 1.524 177.648 176.600 -0.794 0.000 1.051 146 K CA 1.422 57.496 56.287 -0.355 0.000 0.952 146 K CB -0.121 32.271 32.500 -0.180 0.000 0.736 146 K HN 0.173 nan 8.250 nan 0.000 0.453 147 V N -1.822 117.649 119.914 -0.739 0.000 3.502 147 V HA 0.314 4.433 4.120 -0.001 0.000 0.288 147 V C 0.330 176.213 176.094 -0.352 0.000 1.461 147 V CA -0.557 61.240 62.300 -0.838 0.000 1.029 147 V CB -0.410 30.932 31.823 -0.802 0.000 0.843 147 V HN 0.158 nan 8.190 nan 0.000 0.438 148 I N -3.178 117.234 120.570 -0.263 0.000 2.969 148 I HA 0.797 4.967 4.170 -0.001 0.000 0.307 148 I C -3.067 172.961 176.117 -0.149 0.000 1.149 148 I CA -2.764 58.429 61.300 -0.179 0.000 1.008 148 I CB 1.905 39.795 38.000 -0.184 0.000 1.232 148 I HN -0.199 nan 8.210 nan 0.000 0.435 149 P HA 0.154 nan 4.420 nan 0.000 0.268 149 P C -0.085 177.164 177.300 -0.085 0.000 1.205 149 P CA 0.067 63.109 63.100 -0.096 0.000 0.771 149 P CB 0.665 32.312 31.700 -0.089 0.000 0.858 150 E N 0.961 121.124 120.200 -0.060 0.000 2.153 150 E HA -0.171 4.179 4.350 -0.001 0.000 0.194 150 E C 0.218 176.802 176.600 -0.027 0.000 0.988 150 E CA 1.117 57.491 56.400 -0.043 0.000 0.811 150 E CB 0.089 29.770 29.700 -0.031 0.000 0.746 150 E HN 0.546 nan 8.360 nan 0.000 0.466 151 Q N 1.115 120.902 119.800 -0.021 0.000 2.798 151 Q HA 0.256 4.595 4.340 -0.001 0.000 0.250 151 Q C -2.475 173.528 176.000 0.004 0.000 1.006 151 Q CA -1.680 54.123 55.803 0.001 0.000 0.759 151 Q CB 1.482 30.225 28.738 0.009 0.000 1.201 151 Q HN 0.065 nan 8.270 nan 0.000 0.486 152 P HA 0.025 nan 4.420 nan 0.000 0.271 152 P C -0.246 177.124 177.300 0.115 0.000 1.216 152 P CA -0.257 62.844 63.100 0.002 0.000 0.776 152 P CB 0.887 32.513 31.700 -0.123 0.000 0.881 153 E N 4.277 124.551 120.200 0.124 0.000 2.415 153 E HA 0.025 4.374 4.350 -0.001 0.000 0.260 153 E C -1.583 175.165 176.600 0.247 0.000 1.016 153 E CA -1.363 55.138 56.400 0.168 0.000 0.924 153 E CB 0.150 29.960 29.700 0.184 0.000 0.961 153 E HN 0.266 nan 8.360 nan 0.000 0.459 154 P HA -0.171 nan 4.420 nan 0.000 0.215 154 P C 0.782 178.043 177.300 -0.065 0.000 1.157 154 P CA 1.765 64.885 63.100 0.034 0.000 0.868 154 P CB 0.013 31.714 31.700 0.003 0.000 0.788 155 T N -5.901 108.672 114.554 0.033 0.000 3.169 155 T HA 0.101 4.450 4.350 -0.001 0.000 0.250 155 T C 0.371 175.148 174.700 0.129 0.000 1.111 155 T CA 0.018 62.129 62.100 0.019 0.000 1.010 155 T CB -0.735 68.135 68.868 0.002 0.000 0.984 155 T HN -0.139 nan 8.240 nan 0.000 0.537 156 F N 1.405 121.399 119.950 0.072 0.000 2.688 156 F HA 0.461 4.987 4.527 -0.002 0.000 0.376 156 F C -0.042 175.850 175.800 0.153 0.000 1.428 156 F CA -2.836 55.229 58.000 0.107 0.000 1.156 156 F CB -0.109 38.942 39.000 0.086 0.000 1.141 156 F HN 0.001 nan 8.300 nan 0.000 0.521 157 Y N -0.215 120.113 120.300 0.046 0.000 2.333 157 Y HA -0.142 4.407 4.550 -0.002 0.000 0.290 157 Y C 2.507 178.254 175.900 -0.255 0.000 1.144 157 Y CA 1.125 59.024 58.100 -0.334 0.000 1.228 157 Y CB -0.861 37.031 38.460 -0.946 0.000 0.985 157 Y HN 0.106 nan 8.280 nan 0.000 0.542 158 S N -0.521 115.348 115.700 0.282 0.000 2.400 158 S HA -0.205 4.264 4.470 -0.001 0.000 0.232 158 S C 2.172 176.876 174.600 0.173 0.000 1.025 158 S CA 1.324 59.769 58.200 0.409 0.000 0.993 158 S CB -0.106 63.450 63.200 0.592 0.000 0.808 158 S HN 0.448 nan 8.310 nan 0.000 0.478 159 R N 0.896 121.292 120.500 -0.174 0.000 2.057 159 R HA 0.005 4.344 4.340 -0.001 0.000 0.224 159 R C 1.904 178.016 176.300 -0.313 0.000 1.136 159 R CA 1.012 56.796 56.100 -0.527 0.000 0.968 159 R CB -0.025 29.430 30.300 -1.409 0.000 0.863 159 R HN 0.245 nan 8.270 nan 0.000 0.433 160 E N 0.054 120.093 120.200 -0.268 0.000 2.107 160 E HA -0.111 4.238 4.350 -0.001 0.000 0.191 160 E C 1.498 177.944 176.600 -0.255 0.000 0.982 160 E CA 0.965 57.215 56.400 -0.250 0.000 0.809 160 E CB 0.183 29.732 29.700 -0.253 0.000 0.756 160 E HN 0.355 nan 8.360 nan 0.000 0.459 161 M N -0.191 119.256 119.600 -0.255 0.000 2.347 161 M HA 0.157 4.636 4.480 -0.001 0.000 0.302 161 M C 1.287 177.596 176.300 0.015 0.000 1.051 161 M CA 0.032 55.218 55.300 -0.189 0.000 0.988 161 M CB 1.038 33.447 32.600 -0.317 0.000 1.475 161 M HN -0.110 nan 8.290 nan 0.000 0.530 162 V N -1.162 118.767 119.914 0.025 0.000 3.629 162 V HA 0.303 4.422 4.120 -0.001 0.000 0.194 162 V C 2.186 178.256 176.094 -0.040 0.000 1.343 162 V CA 0.955 63.307 62.300 0.088 0.000 1.292 162 V CB -0.717 31.255 31.823 0.249 0.000 1.287 162 V HN 0.254 nan 8.190 nan 0.000 0.554 163 A N 0.675 123.422 122.820 -0.122 0.000 1.851 163 A HA -0.170 4.149 4.320 -0.001 0.000 0.216 163 A C 2.105 179.537 177.584 -0.255 0.000 1.195 163 A CA 2.330 54.179 52.037 -0.312 0.000 0.622 163 A CB -0.671 18.103 19.000 -0.377 0.000 0.831 163 A HN 0.475 nan 8.150 nan 0.000 0.444 164 I N 0.465 120.915 120.570 -0.200 0.000 2.099 164 I HA -0.190 3.979 4.170 -0.001 0.000 0.239 164 I C -0.363 175.714 176.117 -0.066 0.000 1.066 164 I CA 1.890 63.098 61.300 -0.154 0.000 1.324 164 I CB -1.316 36.613 38.000 -0.119 0.000 1.037 164 I HN 0.275 nan 8.210 nan 0.000 0.401 165 P HA -0.164 nan 4.420 nan 0.000 0.218 165 P C 1.745 179.031 177.300 -0.025 0.000 1.148 165 P CA 2.025 65.120 63.100 -0.008 0.000 0.822 165 P CB -0.222 31.449 31.700 -0.049 0.000 0.784 166 S N 0.128 115.786 115.700 -0.069 0.000 2.399 166 S HA -0.113 4.356 4.470 -0.001 0.000 0.231 166 S C 2.178 176.697 174.600 -0.135 0.000 1.022 166 S CA 1.257 59.403 58.200 -0.089 0.000 0.983 166 S CB -1.289 61.837 63.200 -0.124 0.000 0.803 166 S HN 0.150 nan 8.310 nan 0.000 0.480 167 A N 1.799 124.498 122.820 -0.201 0.000 1.897 167 A HA -0.036 4.283 4.320 -0.001 0.000 0.215 167 A C 2.162 179.602 177.584 -0.240 0.000 1.181 167 A CA 1.236 53.114 52.037 -0.266 0.000 0.620 167 A CB -1.057 17.730 19.000 -0.355 0.000 0.821 167 A HN 0.704 nan 8.150 nan 0.000 0.443 168 H N -0.002 118.986 119.070 -0.136 0.000 2.353 168 H HA -0.068 4.487 4.556 -0.001 0.000 0.300 168 H C 2.092 177.415 175.328 -0.007 0.000 1.090 168 H CA 1.727 57.710 56.048 -0.108 0.000 1.327 168 H CB -0.329 29.268 29.762 -0.276 0.000 1.383 168 H HN 0.411 nan 8.280 nan 0.000 0.508 169 L N 0.192 121.470 121.223 0.092 0.000 2.017 169 L HA -0.163 4.176 4.340 -0.001 0.000 0.208 169 L C 2.946 179.831 176.870 0.026 0.000 1.073 169 L CA 1.058 55.950 54.840 0.088 0.000 0.745 169 L CB -0.537 41.553 42.059 0.052 0.000 0.894 169 L HN 0.204 nan 8.230 nan 0.000 0.432 170 A N -0.047 122.750 122.820 -0.039 0.000 1.972 170 A HA -0.128 4.191 4.320 -0.001 0.000 0.219 170 A C 2.378 179.933 177.584 -0.047 0.000 1.169 170 A CA 1.618 53.612 52.037 -0.072 0.000 0.635 170 A CB -0.632 18.292 19.000 -0.127 0.000 0.810 170 A HN 0.410 nan 8.150 nan 0.000 0.446 171 A N -2.010 120.791 122.820 -0.032 0.000 2.235 171 A HA 0.391 4.710 4.320 -0.001 0.000 0.208 171 A C 1.761 179.370 177.584 0.042 0.000 1.172 171 A CA 1.326 53.359 52.037 -0.007 0.000 0.786 171 A CB -0.808 18.180 19.000 -0.020 0.000 0.804 171 A HN 1.869 nan 8.150 nan 0.000 0.479 172 G N -2.153 106.682 108.800 0.059 0.000 2.163 172 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.213 172 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.213 172 G C 0.056 175.001 174.900 0.075 0.000 0.991 172 G CA -0.083 45.044 45.100 0.045 0.000 0.653 172 G HN 0.638 nan 8.290 nan 0.000 0.518 173 F N 2.966 122.913 119.950 -0.004 0.000 2.578 173 F HA 0.486 5.012 4.527 -0.001 0.000 0.381 173 F C -1.419 174.354 175.800 -0.044 0.000 1.069 173 F CA -1.451 56.539 58.000 -0.015 0.000 1.231 173 F CB 0.611 39.616 39.000 0.008 0.000 1.086 173 F HN -0.021 nan 8.300 nan 0.000 0.564 174 P HA -0.088 nan 4.420 nan 0.000 0.261 174 P C 0.565 177.754 177.300 -0.184 0.000 1.183 174 P CA 0.094 63.005 63.100 -0.313 0.000 0.761 174 P CB 0.638 32.084 31.700 -0.423 0.000 0.785 175 L N 4.713 125.876 121.223 -0.101 0.000 2.043 175 L HA -0.228 4.111 4.340 -0.001 0.000 0.212 175 L C 1.976 178.563 176.870 -0.472 0.000 1.075 175 L CA 2.534 57.308 54.840 -0.109 0.000 0.752 175 L CB -1.299 40.749 42.059 -0.018 0.000 0.891 175 L HN 0.393 nan 8.230 nan 0.000 0.432 176 S N -1.890 113.424 115.700 -0.643 0.000 2.547 176 S HA -0.113 4.356 4.470 -0.001 0.000 0.235 176 S C 1.554 175.854 174.600 -0.500 0.000 0.980 176 S CA 0.936 58.525 58.200 -1.018 0.000 0.941 176 S CB -0.637 62.291 63.200 -0.453 0.000 0.763 176 S HN 0.671 nan 8.310 nan 0.000 0.532 177 E N 0.926 120.952 120.200 -0.290 0.000 2.479 177 E HA 0.046 4.395 4.350 -0.001 0.000 0.193 177 E C 1.825 178.527 176.600 0.170 0.000 1.049 177 E CA 0.506 56.843 56.400 -0.105 0.000 0.870 177 E CB 0.248 29.733 29.700 -0.358 0.000 0.944 177 E HN 0.656 nan 8.360 nan 0.000 0.492 178 V N -2.325 117.662 119.914 0.121 0.000 2.809 178 V HA 0.191 4.310 4.120 -0.001 0.000 0.256 178 V C 0.884 177.024 176.094 0.076 0.000 1.080 178 V CA 1.028 63.406 62.300 0.129 0.000 1.102 178 V CB -0.196 31.675 31.823 0.081 0.000 0.705 178 V HN 0.175 nan 8.190 nan 0.000 0.475 179 G N 0.540 109.391 108.800 0.085 0.000 2.327 179 G HA2 0.315 4.274 3.960 -0.001 0.000 0.291 179 G HA3 0.315 4.274 3.960 -0.001 0.000 0.291 179 G C -0.638 174.369 174.900 0.178 0.000 1.290 179 G CA -0.689 44.475 45.100 0.107 0.000 0.857 179 G HN 0.766 nan 8.290 nan 0.000 0.520 180 R N -0.189 120.406 120.500 0.159 0.000 2.679 180 R HA 0.553 4.892 4.340 -0.001 0.000 0.269 180 R C -2.537 173.898 176.300 0.224 0.000 1.076 180 R CA -1.041 55.163 56.100 0.173 0.000 1.160 180 R CB 0.293 30.651 30.300 0.096 0.000 1.054 180 R HN 0.256 nan 8.270 nan 0.000 0.507 181 P HA 0.054 nan 4.420 nan 0.000 0.271 181 P C -0.815 176.441 177.300 -0.073 0.000 1.218 181 P CA -0.049 63.007 63.100 -0.074 0.000 0.780 181 P CB 0.524 32.186 31.700 -0.064 0.000 0.901 182 L N 2.462 123.599 121.223 -0.144 0.000 2.295 182 L HA 0.309 4.648 4.340 -0.001 0.000 0.285 182 L C 0.967 177.771 176.870 -0.109 0.000 1.035 182 L CA -0.578 54.194 54.840 -0.114 0.000 0.806 182 L CB 0.913 42.902 42.059 -0.117 0.000 1.214 182 L HN 0.325 nan 8.230 nan 0.000 0.426 183 E N 1.030 121.150 120.200 -0.132 0.000 2.392 183 E HA -0.063 4.286 4.350 -0.001 0.000 0.259 183 E C 0.095 176.619 176.600 -0.128 0.000 1.108 183 E CA -0.172 56.165 56.400 -0.105 0.000 0.916 183 E CB 1.063 30.710 29.700 -0.089 0.000 0.989 183 E HN 0.566 nan 8.360 nan 0.000 0.432 184 D N 0.852 121.262 120.400 0.017 0.000 2.123 184 D HA -0.235 4.404 4.640 -0.001 0.000 0.196 184 D C 1.802 178.104 176.300 0.004 0.000 0.992 184 D CA 1.500 55.547 54.000 0.078 0.000 0.833 184 D CB 0.063 40.953 40.800 0.150 0.000 0.954 184 D HN 0.644 nan 8.370 nan 0.000 0.455 185 H N -0.066 119.017 119.070 0.022 0.000 2.518 185 H HA -0.002 4.554 4.556 -0.001 0.000 0.289 185 H C 1.021 176.350 175.328 0.000 0.000 1.051 185 H CA 1.118 57.170 56.048 0.008 0.000 1.280 185 H CB -0.207 29.559 29.762 0.008 0.000 1.380 185 H HN 0.367 nan 8.280 nan 0.000 0.566 186 E N 0.960 120.868 120.200 -0.487 0.000 2.478 186 E HA 0.178 4.527 4.350 -0.001 0.000 0.194 186 E C 0.230 176.744 176.600 -0.143 0.000 1.045 186 E CA -0.122 56.098 56.400 -0.300 0.000 0.868 186 E CB 0.435 29.935 29.700 -0.335 0.000 0.885 186 E HN 0.517 nan 8.360 nan 0.000 0.505 187 I N 2.353 122.844 120.570 -0.131 0.000 2.301 187 I HA 0.074 4.243 4.170 -0.001 0.000 0.292 187 I C 0.057 176.124 176.117 -0.083 0.000 1.046 187 I CA -0.669 60.560 61.300 -0.120 0.000 1.282 187 I CB 1.077 38.966 38.000 -0.185 0.000 1.409 187 I HN -0.227 nan 8.210 nan 0.000 0.484 188 V N 7.071 126.948 119.914 -0.061 0.000 2.655 188 V HA 0.101 4.220 4.120 -0.001 0.000 0.300 188 V C 0.403 176.456 176.094 -0.067 0.000 1.044 188 V CA 0.112 62.390 62.300 -0.036 0.000 1.095 188 V CB 0.592 32.410 31.823 -0.009 0.000 0.952 188 V HN 0.646 nan 8.190 nan 0.000 0.485 189 R N 3.167 123.628 120.500 -0.065 0.000 2.670 189 R HA 0.627 4.967 4.340 -0.001 0.000 0.289 189 R C -0.593 175.672 176.300 -0.059 0.000 0.965 189 R CA -0.560 55.452 56.100 -0.147 0.000 0.899 189 R CB 1.596 31.805 30.300 -0.153 0.000 1.173 189 R HN 0.624 nan 8.270 nan 0.000 0.456 190 F N -0.118 119.819 119.950 -0.021 0.000 2.370 190 F HA 0.545 5.071 4.527 -0.002 0.000 0.324 190 F C 0.043 175.834 175.800 -0.015 0.000 1.116 190 F CA -1.129 56.861 58.000 -0.016 0.000 1.123 190 F CB 0.564 39.554 39.000 -0.017 0.000 1.238 190 F HN 0.184 nan 8.300 nan 0.000 0.536 191 N N 1.815 120.691 118.700 0.293 0.000 2.470 191 N HA 0.212 4.951 4.740 -0.001 0.000 0.268 191 N C -0.688 174.979 175.510 0.261 0.000 1.136 191 N CA -0.248 52.910 53.050 0.179 0.000 0.961 191 N CB 0.691 39.244 38.487 0.110 0.000 1.067 191 N HN 0.530 nan 8.380 nan 0.000 0.468 192 R N 2.772 123.371 120.500 0.165 0.000 2.233 192 R HA 0.273 4.613 4.340 -0.001 0.000 0.334 192 R C -1.914 174.439 176.300 0.088 0.000 1.037 192 R CA -1.414 54.784 56.100 0.162 0.000 0.920 192 R CB 0.501 30.870 30.300 0.115 0.000 1.137 192 R HN 0.388 nan 8.270 nan 0.000 0.492 193 P HA -0.035 nan 4.420 nan 0.000 0.260 193 P C -0.494 176.832 177.300 0.043 0.000 1.185 193 P CA 0.084 63.212 63.100 0.048 0.000 0.763 193 P CB 0.653 32.374 31.700 0.036 0.000 0.776 194 A N 3.889 126.729 122.820 0.033 0.000 2.351 194 A HA 0.299 4.618 4.320 -0.001 0.000 0.257 194 A C 0.227 177.829 177.584 0.029 0.000 1.087 194 A CA -0.630 51.424 52.037 0.028 0.000 0.798 194 A CB 0.418 19.428 19.000 0.016 0.000 1.033 194 A HN 0.414 nan 8.150 nan 0.000 0.488 195 V N 3.340 123.273 119.914 0.032 0.000 2.521 195 V HA 0.124 4.243 4.120 -0.001 0.000 0.286 195 V C 0.397 176.503 176.094 0.019 0.000 1.034 195 V CA 0.012 62.331 62.300 0.032 0.000 1.045 195 V CB 0.329 32.176 31.823 0.039 0.000 0.974 195 V HN 0.896 nan 8.190 nan 0.000 0.480 196 E N 3.813 124.023 120.200 0.017 0.000 2.239 196 E HA 0.474 4.823 4.350 -0.001 0.000 0.261 196 E C -0.638 175.967 176.600 0.008 0.000 1.016 196 E CA -0.617 55.789 56.400 0.011 0.000 0.882 196 E CB 1.598 31.305 29.700 0.011 0.000 1.190 196 E HN 0.628 nan 8.360 nan 0.000 0.415 197 Q N 0.816 120.618 119.800 0.004 0.000 2.333 197 Q HA 0.373 4.712 4.340 -0.001 0.000 0.267 197 Q C -1.127 174.874 176.000 0.002 0.000 1.012 197 Q CA -0.607 55.197 55.803 0.002 0.000 0.824 197 Q CB 1.730 30.467 28.738 -0.002 0.000 1.290 197 Q HN 0.215 nan 8.270 nan 0.000 0.449 198 D N 1.352 121.754 120.400 0.003 0.000 2.408 198 D HA 0.391 5.030 4.640 -0.001 0.000 0.261 198 D C 0.513 176.813 176.300 0.001 0.000 1.190 198 D CA 0.737 54.739 54.000 0.003 0.000 0.910 198 D CB 0.581 41.384 40.800 0.005 0.000 1.097 198 D HN 0.767 nan 8.370 nan 0.000 0.522 199 G N 3.691 112.491 108.800 -0.000 0.000 2.543 199 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.286 199 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.286 199 G C 0.813 175.712 174.900 -0.003 0.000 1.153 199 G CA 0.143 45.242 45.100 -0.002 0.000 0.968 199 G HN 0.449 nan 8.290 nan 0.000 0.544 200 E N 1.655 121.853 120.200 -0.003 0.000 2.447 200 E HA 0.459 4.808 4.350 -0.001 0.000 0.195 200 E C 1.552 178.150 176.600 -0.004 0.000 1.028 200 E CA 0.786 57.184 56.400 -0.005 0.000 0.876 200 E CB 0.285 29.982 29.700 -0.005 0.000 0.885 200 E HN 0.892 nan 8.360 nan 0.000 0.500 201 A N 0.928 123.748 122.820 -0.000 0.000 2.332 201 A HA 0.490 4.810 4.320 -0.001 0.000 0.258 201 A C -0.087 177.498 177.584 0.002 0.000 1.087 201 A CA -0.259 51.779 52.037 0.002 0.000 0.802 201 A CB 0.388 19.392 19.000 0.007 0.000 1.042 201 A HN 0.147 nan 8.150 nan 0.000 0.489 202 L N 1.661 122.887 121.223 0.004 0.000 2.305 202 L HA 0.439 4.778 4.340 -0.001 0.000 0.284 202 L C -0.983 175.896 176.870 0.015 0.000 1.013 202 L CA -0.770 54.074 54.840 0.006 0.000 0.819 202 L CB 1.764 43.824 42.059 0.002 0.000 1.227 202 L HN 0.415 nan 8.230 nan 0.000 0.417 203 V N 2.728 122.652 119.914 0.017 0.000 2.370 203 V HA 0.743 4.862 4.120 -0.001 0.000 0.283 203 V C 0.537 176.647 176.094 0.027 0.000 1.023 203 V CA -0.230 62.083 62.300 0.022 0.000 0.857 203 V CB 1.015 32.849 31.823 0.019 0.000 0.985 203 V HN 0.946 nan 8.190 nan 0.000 0.443 204 G N 2.866 111.686 108.800 0.032 0.000 3.247 204 G HA2 0.743 4.702 3.960 -0.001 0.000 0.199 204 G HA3 0.743 4.702 3.960 -0.001 0.000 0.199 204 G C -1.182 173.739 174.900 0.035 0.000 1.172 204 G CA -0.462 44.661 45.100 0.038 0.000 0.844 204 G HN 0.690 nan 8.290 nan 0.000 0.619 205 V N -1.041 118.894 119.914 0.035 0.000 3.130 205 V HA 0.607 4.726 4.120 -0.001 0.000 0.310 205 V C -0.699 175.413 176.094 0.030 0.000 1.158 205 V CA -0.760 61.557 62.300 0.029 0.000 1.029 205 V CB 2.157 33.991 31.823 0.018 0.000 1.057 205 V HN 0.574 nan 8.190 nan 0.000 0.436 206 V N 4.786 124.718 119.914 0.031 0.000 2.446 206 V HA 0.166 4.285 4.120 -0.001 0.000 0.276 206 V C 1.519 177.622 176.094 0.014 0.000 1.030 206 V CA 1.076 63.395 62.300 0.031 0.000 1.033 206 V CB 0.682 32.522 31.823 0.029 0.000 0.993 206 V HN 1.129 nan 8.190 nan 0.000 0.477 207 S N 3.901 119.612 115.700 0.019 0.000 2.425 207 S HA 0.387 4.856 4.470 -0.001 0.000 0.225 207 S C 0.679 175.272 174.600 -0.013 0.000 1.024 207 S CA 0.416 58.607 58.200 -0.014 0.000 0.951 207 S CB 0.271 63.432 63.200 -0.064 0.000 0.796 207 S HN 1.266 nan 8.310 nan 0.000 0.498 208 A N 0.597 123.423 122.820 0.009 0.000 2.594 208 A HA 0.613 4.932 4.320 -0.001 0.000 0.296 208 A C -1.145 176.308 177.584 -0.218 0.000 1.061 208 A CA -0.820 51.163 52.037 -0.089 0.000 0.689 208 A CB 0.744 19.700 19.000 -0.074 0.000 1.280 208 A HN 0.208 nan 8.150 nan 0.000 0.406 209 I N 2.004 122.382 120.570 -0.319 0.000 2.371 209 I HA 0.193 4.362 4.170 -0.001 0.000 0.290 209 I C -0.012 175.608 176.117 -0.828 0.000 1.028 209 I CA -0.095 60.913 61.300 -0.486 0.000 1.345 209 I CB 1.041 38.821 38.000 -0.367 0.000 1.407 209 I HN 0.740 nan 8.210 nan 0.000 0.501 210 D N 6.882 126.785 120.400 -0.829 0.000 2.435 210 D HA 0.076 4.715 4.640 -0.001 0.000 0.230 210 D C 0.101 176.120 176.300 -0.467 0.000 1.215 210 D CA -0.092 53.374 54.000 -0.889 0.000 0.947 210 D CB 0.143 40.332 40.800 -1.018 0.000 1.048 210 D HN 0.257 nan 8.370 nan 0.000 0.512 211 H N 3.785 122.718 119.070 -0.228 0.000 2.629 211 H HA 0.195 4.750 4.556 -0.001 0.000 0.357 211 H C -1.428 173.664 175.328 -0.393 0.000 1.121 211 H CA -1.631 54.314 56.048 -0.172 0.000 1.406 211 H CB 0.909 30.598 29.762 -0.122 0.000 1.456 211 H HN 0.441 nan 8.280 nan 0.000 0.579 212 P HA 0.073 nan 4.420 nan 0.000 0.261 212 P C 0.398 177.560 177.300 -0.229 0.000 1.352 212 P CA 0.217 63.125 63.100 -0.319 0.000 0.891 212 P CB 0.059 31.496 31.700 -0.438 0.000 1.383 213 F N 0.283 120.272 119.950 0.064 0.000 2.569 213 F HA 0.333 4.859 4.527 -0.001 0.000 0.295 213 F C 1.927 177.584 175.800 -0.238 0.000 1.115 213 F CA 0.671 58.637 58.000 -0.057 0.000 1.450 213 F CB -1.120 37.790 39.000 -0.150 0.000 1.107 213 F HN 0.071 nan 8.300 nan 0.000 0.563 214 G N 0.975 109.569 108.800 -0.343 0.000 2.176 214 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.252 214 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.252 214 G C -0.032 174.612 174.900 -0.428 0.000 1.024 214 G CA -0.155 44.346 45.100 -0.998 0.000 0.755 214 G HN 0.284 nan 8.290 nan 0.000 0.507 215 N N -0.691 117.900 118.700 -0.182 0.000 2.482 215 N HA 0.421 5.160 4.740 -0.001 0.000 0.260 215 N C 0.226 175.675 175.510 -0.102 0.000 1.236 215 N CA -0.053 52.994 53.050 -0.005 0.000 0.938 215 N CB 1.570 40.223 38.487 0.277 0.000 1.128 215 N HN 0.111 nan 8.380 nan 0.000 0.448 216 V N 2.077 122.022 119.914 0.051 0.000 2.357 216 V HA 0.260 4.379 4.120 -0.001 0.000 0.284 216 V C -0.653 175.579 176.094 0.230 0.000 1.018 216 V CA -0.787 61.526 62.300 0.022 0.000 0.841 216 V CB 0.460 32.269 31.823 -0.023 0.000 0.991 216 V HN 0.502 nan 8.190 nan 0.000 0.437 217 W N 3.287 124.551 121.300 -0.061 0.000 2.417 217 W HA 0.650 5.309 4.660 -0.001 0.000 0.317 217 W C 0.705 177.172 176.519 -0.087 0.000 1.121 217 W CA -0.949 56.347 57.345 -0.082 0.000 1.208 217 W CB 1.514 30.928 29.460 -0.077 0.000 1.253 217 W HN 0.654 nan 8.180 nan 0.000 0.533 218 T N -0.732 113.894 114.554 0.120 0.000 2.937 218 T HA 0.260 4.609 4.350 -0.001 0.000 0.283 218 T C 0.679 175.406 174.700 0.045 0.000 1.012 218 T CA -0.755 61.385 62.100 0.068 0.000 0.997 218 T CB 1.325 70.228 68.868 0.057 0.000 1.136 218 T HN 0.369 nan 8.240 nan 0.000 0.551 219 N N 0.112 118.847 118.700 0.058 0.000 2.313 219 N HA 0.099 4.839 4.740 -0.001 0.000 0.207 219 N C -0.140 175.552 175.510 0.302 0.000 1.141 219 N CA -0.353 52.764 53.050 0.112 0.000 0.830 219 N CB -0.512 38.004 38.487 0.048 0.000 1.008 219 N HN 0.710 nan 8.380 nan 0.000 0.481 220 I N 1.221 121.933 120.570 0.238 0.000 2.337 220 I HA 0.137 4.306 4.170 -0.001 0.000 0.291 220 I C 0.188 176.376 176.117 0.119 0.000 1.046 220 I CA -0.662 60.726 61.300 0.146 0.000 1.324 220 I CB 0.224 38.256 38.000 0.054 0.000 1.409 220 I HN 0.083 nan 8.210 nan 0.000 0.494 221 H N 5.561 124.566 119.070 -0.109 0.000 2.508 221 H HA 0.294 4.849 4.556 -0.001 0.000 0.344 221 H C 1.269 176.413 175.328 -0.306 0.000 1.192 221 H CA -0.610 55.191 56.048 -0.412 0.000 1.290 221 H CB 1.132 30.566 29.762 -0.547 0.000 1.571 221 H HN 0.554 nan 8.280 nan 0.000 0.555 222 R N 0.136 120.042 120.500 -0.990 0.000 2.103 222 R HA -0.176 4.163 4.340 -0.001 0.000 0.242 222 R C 1.536 177.676 176.300 -0.266 0.000 1.142 222 R CA 2.114 57.872 56.100 -0.570 0.000 0.960 222 R CB -1.150 28.780 30.300 -0.616 0.000 0.858 222 R HN 0.698 nan 8.270 nan 0.000 0.439 223 T N -1.311 113.210 114.554 -0.057 0.000 2.833 223 T HA -0.119 4.230 4.350 -0.001 0.000 0.269 223 T C 1.431 176.107 174.700 -0.040 0.000 1.054 223 T CA 1.361 63.457 62.100 -0.008 0.000 1.135 223 T CB -0.295 68.602 68.868 0.047 0.000 0.869 223 T HN 0.219 nan 8.240 nan 0.000 0.466 224 D N 1.302 121.684 120.400 -0.029 0.000 2.144 224 D HA 0.037 4.677 4.640 -0.001 0.000 0.200 224 D C 2.178 178.443 176.300 -0.059 0.000 0.978 224 D CA 0.784 54.764 54.000 -0.034 0.000 0.833 224 D CB -0.175 40.619 40.800 -0.010 0.000 0.961 224 D HN 0.390 nan 8.370 nan 0.000 0.470 225 L N 0.942 122.106 121.223 -0.097 0.000 2.027 225 L HA -0.150 4.189 4.340 -0.001 0.000 0.206 225 L C 2.499 179.306 176.870 -0.104 0.000 1.074 225 L CA 1.242 56.016 54.840 -0.110 0.000 0.745 225 L CB -0.470 41.492 42.059 -0.161 0.000 0.898 225 L HN 0.097 nan 8.230 nan 0.000 0.433 226 E N 0.669 120.798 120.200 -0.117 0.000 2.347 226 E HA -0.259 4.090 4.350 -0.001 0.000 0.196 226 E C 2.004 178.560 176.600 -0.072 0.000 1.008 226 E CA 0.779 57.117 56.400 -0.104 0.000 0.852 226 E CB -0.229 29.401 29.700 -0.117 0.000 0.783 226 E HN 0.394 nan 8.360 nan 0.000 0.505 227 K N 1.042 121.405 120.400 -0.062 0.000 2.362 227 K HA -0.033 4.287 4.320 -0.001 0.000 0.200 227 K C 1.462 178.037 176.600 -0.042 0.000 1.046 227 K CA 1.081 57.340 56.287 -0.047 0.000 0.952 227 K CB 0.005 32.481 32.500 -0.040 0.000 0.753 227 K HN 0.199 nan 8.250 nan 0.000 0.466 228 A N 0.003 122.795 122.820 -0.047 0.000 2.470 228 A HA 0.339 4.658 4.320 -0.001 0.000 0.251 228 A C 0.917 178.476 177.584 -0.040 0.000 1.245 228 A CA 0.278 52.292 52.037 -0.039 0.000 0.932 228 A CB 0.189 19.167 19.000 -0.036 0.000 1.037 228 A HN 0.410 nan 8.150 nan 0.000 0.522 229 G N -0.032 108.739 108.800 -0.048 0.000 2.198 229 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.257 229 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.257 229 G C -0.083 174.785 174.900 -0.053 0.000 1.042 229 G CA 0.483 45.555 45.100 -0.047 0.000 0.791 229 G HN 0.528 nan 8.290 nan 0.000 0.502 230 I N 0.710 121.237 120.570 -0.071 0.000 2.339 230 I HA 0.663 4.833 4.170 -0.001 0.000 0.290 230 I C 0.837 176.878 176.117 -0.127 0.000 0.994 230 I CA -0.180 61.072 61.300 -0.081 0.000 1.191 230 I CB 1.696 39.651 38.000 -0.075 0.000 1.343 230 I HN 0.226 nan 8.210 nan 0.000 0.458 231 G N 3.978 112.706 108.800 -0.120 0.000 2.725 231 G HA2 0.483 4.442 3.960 -0.001 0.000 0.288 231 G HA3 0.483 4.442 3.960 -0.001 0.000 0.288 231 G C -1.419 173.414 174.900 -0.112 0.000 1.399 231 G CA -0.624 44.362 45.100 -0.190 0.000 0.859 231 G HN 0.239 nan 8.290 nan 0.000 0.479 232 Y N 0.420 120.692 120.300 -0.046 0.000 2.865 232 Y HA 0.269 4.818 4.550 -0.001 0.000 0.338 232 Y C 1.648 177.532 175.900 -0.027 0.000 1.269 232 Y CA 1.670 59.747 58.100 -0.038 0.000 1.585 232 Y CB 0.429 38.864 38.460 -0.040 0.000 1.224 232 Y HN 1.288 nan 8.280 nan 0.000 0.554 233 G N 1.044 109.936 108.800 0.154 0.000 2.192 233 G HA2 -0.049 3.910 3.960 -0.001 0.000 0.193 233 G HA3 -0.049 3.910 3.960 -0.001 0.000 0.193 233 G C 0.078 175.007 174.900 0.049 0.000 0.999 233 G CA -0.395 44.753 45.100 0.080 0.000 0.659 233 G HN 1.013 nan 8.290 nan 0.000 0.503 234 A N 0.452 123.296 122.820 0.041 0.000 2.328 234 A HA 0.775 5.094 4.320 -0.001 0.000 0.284 234 A C 0.576 178.176 177.584 0.025 0.000 1.160 234 A CA -0.268 51.781 52.037 0.020 0.000 0.818 234 A CB 0.336 19.335 19.000 -0.001 0.000 1.087 234 A HN 0.400 nan 8.150 nan 0.000 0.504 235 R N 1.771 122.285 120.500 0.022 0.000 2.288 235 R HA 0.375 4.714 4.340 -0.001 0.000 0.330 235 R C -0.881 175.435 176.300 0.025 0.000 1.069 235 R CA 0.344 56.461 56.100 0.027 0.000 0.941 235 R CB 0.011 30.324 30.300 0.023 0.000 0.998 235 R HN 0.664 nan 8.270 nan 0.000 0.452 236 L N 2.891 124.134 121.223 0.034 0.000 2.334 236 L HA 0.561 4.900 4.340 -0.001 0.000 0.273 236 L C 0.136 177.035 176.870 0.048 0.000 1.013 236 L CA -0.924 53.935 54.840 0.033 0.000 0.816 236 L CB 1.956 44.032 42.059 0.029 0.000 1.278 236 L HN 0.431 nan 8.230 nan 0.000 0.431 237 R N 2.559 123.085 120.500 0.043 0.000 2.343 237 R HA 0.584 4.923 4.340 -0.001 0.000 0.320 237 R C -1.660 174.680 176.300 0.067 0.000 0.956 237 R CA -0.744 55.390 56.100 0.056 0.000 0.836 237 R CB 1.452 31.773 30.300 0.035 0.000 1.151 237 R HN 0.401 nan 8.270 nan 0.000 0.450 238 L N 3.966 125.256 121.223 0.112 0.000 2.343 238 L HA 0.457 4.796 4.340 -0.001 0.000 0.278 238 L C -1.208 175.772 176.870 0.183 0.000 0.996 238 L CA -0.000 54.915 54.840 0.126 0.000 0.831 238 L CB 2.006 44.138 42.059 0.121 0.000 1.232 238 L HN 0.573 nan 8.230 nan 0.000 0.413 239 T N 6.153 120.779 114.554 0.120 0.000 2.829 239 T HA 0.683 5.032 4.350 -0.001 0.000 0.282 239 T C -0.190 174.587 174.700 0.128 0.000 0.990 239 T CA -0.337 61.829 62.100 0.111 0.000 1.028 239 T CB 1.103 69.996 68.868 0.042 0.000 0.951 239 T HN 0.471 nan 8.240 nan 0.000 0.460 240 L N 1.943 123.262 121.223 0.161 0.000 2.342 240 L HA 0.464 4.803 4.340 -0.001 0.000 0.271 240 L C 0.599 177.525 176.870 0.094 0.000 1.008 240 L CA -0.877 54.050 54.840 0.145 0.000 0.818 240 L CB 1.343 43.533 42.059 0.220 0.000 1.296 240 L HN 0.636 nan 8.230 nan 0.000 0.427 241 D N 1.707 122.152 120.400 0.074 0.000 2.955 241 D HA -0.218 4.421 4.640 -0.001 0.000 0.226 241 D C 1.222 177.544 176.300 0.035 0.000 1.178 241 D CA 1.610 55.643 54.000 0.054 0.000 0.808 241 D CB -0.556 40.282 40.800 0.062 0.000 1.099 241 D HN 1.061 nan 8.370 nan 0.000 0.421 242 G N -2.148 106.672 108.800 0.033 0.000 2.257 242 G HA2 -0.388 3.571 3.960 -0.001 0.000 0.267 242 G HA3 -0.388 3.571 3.960 -0.001 0.000 0.267 242 G C 1.139 176.040 174.900 0.002 0.000 0.984 242 G CA 1.735 46.846 45.100 0.018 0.000 0.626 242 G HN 1.394 nan 8.290 nan 0.000 0.540 243 V N -3.338 116.573 119.914 -0.005 0.000 3.159 243 V HA 0.520 4.639 4.120 -0.001 0.000 0.234 243 V C 1.370 177.413 176.094 -0.084 0.000 1.313 243 V CA 0.278 62.556 62.300 -0.036 0.000 1.271 243 V CB -0.060 31.745 31.823 -0.030 0.000 1.053 243 V HN 0.242 nan 8.190 nan 0.000 0.476 244 L N 4.708 125.882 121.223 -0.083 0.000 2.515 244 L HA 0.357 4.696 4.340 -0.001 0.000 0.281 244 L C -2.271 174.413 176.870 -0.310 0.000 1.131 244 L CA -0.810 53.902 54.840 -0.214 0.000 0.905 244 L CB 0.589 42.591 42.059 -0.095 0.000 1.246 244 L HN 0.325 nan 8.230 nan 0.000 0.463 245 P HA 0.564 nan 4.420 nan 0.000 0.285 245 P C -1.191 175.661 177.300 -0.746 0.000 1.280 245 P CA -0.558 62.334 63.100 -0.347 0.000 0.862 245 P CB 1.577 33.161 31.700 -0.193 0.000 1.153 246 F N -1.224 118.721 119.950 -0.007 0.000 2.608 246 F HA 0.426 4.953 4.527 -0.001 0.000 0.309 246 F C 0.126 175.935 175.800 0.015 0.000 1.103 246 F CA -0.473 57.530 58.000 0.006 0.000 0.954 246 F CB 2.444 41.456 39.000 0.022 0.000 1.267 246 F HN 0.172 nan 8.300 nan 0.000 0.444 247 E N 1.588 121.905 120.200 0.195 0.000 2.256 247 E HA 0.860 5.209 4.350 -0.001 0.000 0.268 247 E C -1.313 175.357 176.600 0.117 0.000 0.877 247 E CA -1.015 55.457 56.400 0.120 0.000 0.757 247 E CB 2.544 32.284 29.700 0.065 0.000 1.183 247 E HN 0.749 nan 8.360 nan 0.000 0.418 248 A N 3.376 126.253 122.820 0.095 0.000 2.583 248 A HA 0.533 4.852 4.320 -0.001 0.000 0.292 248 A C -2.897 174.728 177.584 0.068 0.000 1.045 248 A CA -1.227 50.860 52.037 0.083 0.000 0.672 248 A CB 1.270 20.330 19.000 0.099 0.000 1.283 248 A HN 0.366 nan 8.150 nan 0.000 0.419 249 P HA 0.364 nan 4.420 nan 0.000 0.274 249 P C -0.440 176.906 177.300 0.077 0.000 1.231 249 P CA -0.242 62.893 63.100 0.058 0.000 0.790 249 P CB 0.649 32.378 31.700 0.049 0.000 0.951 250 L N 3.265 124.538 121.223 0.084 0.000 2.418 250 L HA 0.258 4.597 4.340 -0.001 0.000 0.274 250 L C 0.261 177.263 176.870 0.220 0.000 1.135 250 L CA 0.930 55.847 54.840 0.128 0.000 0.870 250 L CB -0.575 41.528 42.059 0.074 0.000 1.154 250 L HN 0.545 nan 8.230 nan 0.000 0.462 251 T N 2.267 116.939 114.554 0.197 0.000 2.916 251 T HA 0.580 4.930 4.350 -0.001 0.000 0.292 251 T C -2.146 172.509 174.700 -0.075 0.000 1.055 251 T CA -1.802 60.324 62.100 0.043 0.000 1.009 251 T CB 1.681 70.529 68.868 -0.034 0.000 1.118 251 T HN 0.341 nan 8.240 nan 0.000 0.497 252 P HA 0.077 nan 4.420 nan 0.000 0.216 252 P C 0.583 177.704 177.300 -0.298 0.000 1.150 252 P CA 1.048 63.764 63.100 -0.640 0.000 0.837 252 P CB 0.169 31.417 31.700 -0.753 0.000 0.786 253 T N -4.071 110.281 114.554 -0.337 0.000 2.754 253 T HA 0.370 4.719 4.350 -0.001 0.000 0.296 253 T C 0.130 174.516 174.700 -0.524 0.000 1.205 253 T CA -0.635 61.149 62.100 -0.526 0.000 1.009 253 T CB 0.037 68.695 68.868 -0.350 0.000 1.368 253 T HN -0.333 nan 8.240 nan 0.000 0.509 254 F N 1.281 121.040 119.950 -0.319 0.000 2.075 254 F HA 0.105 4.631 4.527 -0.001 0.000 0.297 254 F C 2.793 178.497 175.800 -0.160 0.000 1.113 254 F CA 1.377 59.206 58.000 -0.285 0.000 1.218 254 F CB -1.020 37.798 39.000 -0.305 0.000 0.984 254 F HN 0.630 nan 8.300 nan 0.000 0.472 255 A N -0.214 122.634 122.820 0.046 0.000 2.125 255 A HA -0.146 4.173 4.320 -0.001 0.000 0.219 255 A C 1.652 179.227 177.584 -0.016 0.000 1.156 255 A CA 1.557 53.601 52.037 0.012 0.000 0.671 255 A CB -0.821 18.180 19.000 0.001 0.000 0.794 255 A HN 0.312 nan 8.150 nan 0.000 0.459 256 D N 0.213 120.585 120.400 -0.047 0.000 2.378 256 D HA 0.005 4.645 4.640 -0.001 0.000 0.222 256 D C 1.806 178.097 176.300 -0.015 0.000 0.980 256 D CA 1.050 55.022 54.000 -0.046 0.000 0.907 256 D CB -0.122 40.630 40.800 -0.080 0.000 0.899 256 D HN 0.504 nan 8.370 nan 0.000 0.527 257 A N 0.074 122.895 122.820 0.002 0.000 2.167 257 A HA 0.377 4.696 4.320 -0.001 0.000 0.214 257 A C 1.650 179.247 177.584 0.023 0.000 1.151 257 A CA 1.299 53.351 52.037 0.024 0.000 0.735 257 A CB -0.112 18.914 19.000 0.044 0.000 0.802 257 A HN 0.314 nan 8.150 nan 0.000 0.467 258 G N -0.514 108.294 108.800 0.013 0.000 2.742 258 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.255 258 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.255 258 G C -0.272 174.637 174.900 0.014 0.000 1.322 258 G CA -0.023 45.084 45.100 0.012 0.000 0.967 258 G HN 0.384 nan 8.290 nan 0.000 0.556 259 E N 0.922 121.132 120.200 0.018 0.000 2.398 259 E HA 0.373 4.723 4.350 -0.001 0.000 0.263 259 E C 0.928 177.539 176.600 0.019 0.000 1.046 259 E CA -0.278 56.132 56.400 0.017 0.000 0.908 259 E CB 0.546 30.258 29.700 0.020 0.000 0.963 259 E HN 0.475 nan 8.360 nan 0.000 0.431 260 I N 1.328 121.905 120.570 0.012 0.000 2.752 260 I HA -0.089 4.080 4.170 -0.001 0.000 0.289 260 I C 1.567 177.695 176.117 0.018 0.000 1.197 260 I CA 1.676 62.981 61.300 0.008 0.000 1.432 260 I CB 0.022 38.022 38.000 0.000 0.000 1.359 260 I HN 0.810 nan 8.210 nan 0.000 0.571 261 G N 3.939 112.751 108.800 0.021 0.000 2.254 261 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.225 261 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.225 261 G C 0.275 175.212 174.900 0.063 0.000 1.003 261 G CA -0.478 44.645 45.100 0.038 0.000 0.622 261 G HN 0.552 nan 8.290 nan 0.000 0.507 262 N N 1.398 120.133 118.700 0.058 0.000 2.441 262 N HA 0.355 5.094 4.740 -0.001 0.000 0.251 262 N C 0.818 176.379 175.510 0.086 0.000 1.242 262 N CA -0.176 52.917 53.050 0.073 0.000 0.898 262 N CB 0.421 38.942 38.487 0.057 0.000 1.100 262 N HN 0.233 nan 8.380 nan 0.000 0.443 263 I N 1.256 121.892 120.570 0.109 0.000 2.618 263 I HA 0.085 4.254 4.170 -0.001 0.000 0.284 263 I C 0.614 176.793 176.117 0.104 0.000 1.146 263 I CA -0.224 61.145 61.300 0.114 0.000 1.425 263 I CB -0.579 37.518 38.000 0.161 0.000 1.383 263 I HN 0.425 nan 8.210 nan 0.000 0.562 264 A N 8.252 131.143 122.820 0.120 0.000 2.331 264 A HA 0.775 5.094 4.320 -0.001 0.000 0.320 264 A C -0.475 177.251 177.584 0.237 0.000 1.138 264 A CA -0.554 51.565 52.037 0.138 0.000 0.790 264 A CB 0.954 20.006 19.000 0.086 0.000 1.206 264 A HN 0.618 nan 8.150 nan 0.000 0.470 265 I N 3.256 123.948 120.570 0.203 0.000 2.378 265 I HA 0.570 4.740 4.170 -0.001 0.000 0.291 265 I C -0.543 175.712 176.117 0.231 0.000 0.992 265 I CA -0.561 60.855 61.300 0.193 0.000 1.154 265 I CB 1.215 39.270 38.000 0.092 0.000 1.315 265 I HN 0.846 nan 8.210 nan 0.000 0.448 266 Y N 4.208 124.498 120.300 -0.017 0.000 2.705 266 Y HA 0.726 5.275 4.550 -0.002 0.000 0.332 266 Y C -1.881 173.993 175.900 -0.045 0.000 1.221 266 Y CA -1.460 56.622 58.100 -0.029 0.000 1.059 266 Y CB 1.145 39.505 38.460 -0.167 0.000 1.298 266 Y HN 0.220 nan 8.280 nan 0.000 0.459 267 L N 3.492 124.714 121.223 -0.002 0.000 2.282 267 L HA 0.399 4.738 4.340 -0.001 0.000 0.288 267 L C -0.406 176.403 176.870 -0.101 0.000 1.033 267 L CA -0.821 53.907 54.840 -0.186 0.000 0.807 267 L CB 1.200 43.161 42.059 -0.162 0.000 1.209 267 L HN 0.809 nan 8.230 nan 0.000 0.423 268 N N 0.547 119.072 118.700 -0.291 0.000 2.327 268 N HA 0.026 4.765 4.740 -0.001 0.000 0.257 268 N C 0.874 176.310 175.510 -0.123 0.000 1.281 268 N CA -0.213 52.743 53.050 -0.157 0.000 0.942 268 N CB 0.430 38.576 38.487 -0.568 0.000 1.199 268 N HN 0.527 nan 8.380 nan 0.000 0.532 269 S N -1.470 114.197 115.700 -0.055 0.000 2.547 269 S HA -0.060 4.409 4.470 -0.001 0.000 0.235 269 S C 0.789 175.384 174.600 -0.008 0.000 0.980 269 S CA 0.153 58.358 58.200 0.008 0.000 0.941 269 S CB -0.427 62.826 63.200 0.089 0.000 0.763 269 S HN 0.623 nan 8.310 nan 0.000 0.532 270 R N 0.619 121.060 120.500 -0.099 0.000 2.432 270 R HA 0.364 4.703 4.340 -0.001 0.000 0.260 270 R C 1.331 177.655 176.300 0.040 0.000 0.935 270 R CA 0.401 56.517 56.100 0.028 0.000 1.080 270 R CB -0.719 29.604 30.300 0.038 0.000 1.155 270 R HN 0.525 nan 8.270 nan 0.000 0.531 271 G N 1.167 109.875 108.800 -0.154 0.000 2.136 271 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.242 271 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.242 271 G C -0.480 173.959 174.900 -0.768 0.000 0.989 271 G CA 0.039 44.870 45.100 -0.448 0.000 0.682 271 G HN 0.373 nan 8.290 nan 0.000 0.522 272 Y N -1.068 118.985 120.300 -0.412 0.000 2.360 272 Y HA 0.587 5.136 4.550 -0.001 0.000 0.337 272 Y C 0.735 176.402 175.900 -0.389 0.000 1.039 272 Y CA -1.180 56.708 58.100 -0.353 0.000 1.109 272 Y CB 1.475 39.784 38.460 -0.252 0.000 1.201 272 Y HN 0.214 nan 8.280 nan 0.000 0.458 273 L N 3.202 124.327 121.223 -0.164 0.000 2.628 273 L HA 0.097 4.437 4.340 -0.001 0.000 0.274 273 L C -0.401 176.338 176.870 -0.220 0.000 1.209 273 L CA 1.087 55.809 54.840 -0.197 0.000 0.930 273 L CB -0.368 41.625 42.059 -0.110 0.000 1.183 273 L HN 0.606 nan 8.230 nan 0.000 0.492 274 S N 5.379 120.820 115.700 -0.431 0.000 2.627 274 S HA 0.722 5.191 4.470 -0.001 0.000 0.283 274 S C -0.974 173.419 174.600 -0.345 0.000 1.127 274 S CA -0.627 57.311 58.200 -0.438 0.000 0.863 274 S CB 1.830 64.565 63.200 -0.775 0.000 1.121 274 S HN 0.705 nan 8.310 nan 0.000 0.479 275 I N 0.836 121.390 120.570 -0.027 0.000 2.686 275 I HA 0.820 4.989 4.170 -0.001 0.000 0.295 275 I C -1.021 175.243 176.117 0.245 0.000 1.114 275 I CA -0.413 60.949 61.300 0.104 0.000 1.038 275 I CB 1.534 39.470 38.000 -0.106 0.000 1.238 275 I HN 0.866 nan 8.210 nan 0.000 0.420 276 A N 6.608 129.604 122.820 0.294 0.000 2.568 276 A HA 0.795 5.114 4.320 -0.001 0.000 0.291 276 A C -1.364 176.281 177.584 0.103 0.000 1.159 276 A CA -0.828 51.333 52.037 0.208 0.000 0.679 276 A CB 1.663 20.882 19.000 0.365 0.000 1.285 276 A HN 0.711 nan 8.150 nan 0.000 0.428 277 R N 0.296 120.826 120.500 0.049 0.000 2.668 277 R HA 0.396 4.735 4.340 -0.001 0.000 0.279 277 R C -0.699 175.606 176.300 0.008 0.000 0.976 277 R CA -0.905 55.221 56.100 0.043 0.000 0.978 277 R CB 1.022 31.343 30.300 0.034 0.000 1.133 277 R HN 0.690 nan 8.270 nan 0.000 0.484 278 N N 1.445 120.160 118.700 0.025 0.000 2.406 278 N HA 0.062 4.801 4.740 -0.001 0.000 0.265 278 N C -0.225 175.251 175.510 -0.056 0.000 1.203 278 N CA 0.692 53.743 53.050 0.002 0.000 0.945 278 N CB 0.475 38.980 38.487 0.030 0.000 1.165 278 N HN 0.765 nan 8.380 nan 0.000 0.485 279 A N 1.901 124.631 122.820 -0.150 0.000 2.745 279 A HA 0.071 4.390 4.320 -0.001 0.000 0.296 279 A C 0.138 177.676 177.584 -0.078 0.000 1.500 279 A CA 1.155 53.107 52.037 -0.141 0.000 0.766 279 A CB -1.962 16.982 19.000 -0.092 0.000 1.030 279 A HN 1.222 nan 8.150 nan 0.000 0.489 280 A N -0.821 121.952 122.820 -0.077 0.000 2.606 280 A HA 0.810 5.130 4.320 -0.001 0.000 0.293 280 A C 0.009 177.562 177.584 -0.051 0.000 1.082 280 A CA 0.312 52.327 52.037 -0.037 0.000 0.685 280 A CB 0.725 19.717 19.000 -0.014 0.000 1.284 280 A HN 1.265 nan 8.150 nan 0.000 0.408 281 S N 0.729 116.407 115.700 -0.037 0.000 2.499 281 S HA 0.292 4.761 4.470 -0.001 0.000 0.275 281 S C 0.969 175.494 174.600 -0.125 0.000 1.257 281 S CA -0.378 57.759 58.200 -0.104 0.000 1.050 281 S CB 1.019 64.197 63.200 -0.037 0.000 0.937 281 S HN 0.820 nan 8.310 nan 0.000 0.490 282 L N 4.772 125.909 121.223 -0.143 0.000 2.145 282 L HA 0.257 4.596 4.340 -0.001 0.000 0.201 282 L C 2.190 179.026 176.870 -0.057 0.000 1.075 282 L CA 1.717 56.529 54.840 -0.047 0.000 0.773 282 L CB -1.116 40.915 42.059 -0.046 0.000 0.936 282 L HN 0.717 nan 8.230 nan 0.000 0.451 283 A N -1.085 121.589 122.820 -0.243 0.000 1.898 283 A HA -0.178 4.142 4.320 -0.001 0.000 0.216 283 A C 2.075 179.602 177.584 -0.095 0.000 1.181 283 A CA 1.703 53.632 52.037 -0.181 0.000 0.620 283 A CB -0.937 17.868 19.000 -0.326 0.000 0.819 283 A HN 0.522 nan 8.150 nan 0.000 0.442 284 Y N 0.045 120.283 120.300 -0.103 0.000 2.163 284 Y HA -0.021 4.528 4.550 -0.001 0.000 0.288 284 Y C -0.127 175.575 175.900 -0.329 0.000 1.136 284 Y CA 0.973 58.940 58.100 -0.223 0.000 1.147 284 Y CB -2.161 36.194 38.460 -0.174 0.000 0.987 284 Y HN 0.279 nan 8.280 nan 0.000 0.509 285 P HA -0.167 nan 4.420 nan 0.000 0.218 285 P C 0.589 177.756 177.300 -0.223 0.000 1.148 285 P CA 1.772 64.690 63.100 -0.305 0.000 0.822 285 P CB -0.196 31.149 31.700 -0.592 0.000 0.784 286 Y N -3.700 116.683 120.300 0.138 0.000 2.467 286 Y HA 0.214 4.763 4.550 -0.001 0.000 0.250 286 Y C 0.355 176.423 175.900 0.279 0.000 1.155 286 Y CA -0.649 57.576 58.100 0.208 0.000 1.249 286 Y CB -1.456 37.110 38.460 0.176 0.000 1.146 286 Y HN 0.027 nan 8.280 nan 0.000 0.524 287 H N -0.631 118.557 119.070 0.197 0.000 2.692 287 H HA -0.170 4.385 4.556 -0.001 0.000 0.316 287 H C -0.250 175.174 175.328 0.159 0.000 1.176 287 H CA 0.128 56.274 56.048 0.163 0.000 1.142 287 H CB -1.931 27.904 29.762 0.122 0.000 1.475 287 H HN 0.259 nan 8.280 nan 0.000 0.423 288 L N 0.299 121.652 121.223 0.216 0.000 2.452 288 L HA 0.266 4.605 4.340 -0.001 0.000 0.267 288 L C 0.778 177.718 176.870 0.116 0.000 1.188 288 L CA 0.305 55.242 54.840 0.160 0.000 0.821 288 L CB 0.610 42.748 42.059 0.133 0.000 1.102 288 L HN 0.159 nan 8.230 nan 0.000 0.470 289 K N 1.643 122.098 120.400 0.092 0.000 2.508 289 K HA 0.235 4.555 4.320 -0.001 0.000 0.260 289 K C -0.998 175.626 176.600 0.040 0.000 0.949 289 K CA -0.851 55.479 56.287 0.072 0.000 0.834 289 K CB 2.177 34.729 32.500 0.088 0.000 1.365 289 K HN 0.562 nan 8.250 nan 0.000 0.437 290 E N -0.006 120.206 120.200 0.020 0.000 2.452 290 E HA 0.119 4.468 4.350 -0.001 0.000 0.261 290 E C 0.605 177.213 176.600 0.014 0.000 0.987 290 E CA 1.475 57.877 56.400 0.003 0.000 0.926 290 E CB 0.114 29.806 29.700 -0.013 0.000 0.934 290 E HN 0.739 nan 8.360 nan 0.000 0.452 291 G N 3.656 112.462 108.800 0.009 0.000 2.232 291 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.226 291 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.226 291 G C 0.316 175.230 174.900 0.023 0.000 0.996 291 G CA 0.117 45.224 45.100 0.012 0.000 0.626 291 G HN 0.542 nan 8.290 nan 0.000 0.509 292 M N 2.715 122.335 119.600 0.033 0.000 2.239 292 M HA 0.375 4.854 4.480 -0.001 0.000 0.348 292 M C 1.440 177.764 176.300 0.040 0.000 1.239 292 M CA 0.488 55.813 55.300 0.042 0.000 1.114 292 M CB 0.847 33.482 32.600 0.059 0.000 1.641 292 M HN 0.612 nan 8.290 nan 0.000 0.453 293 S N 2.457 118.181 115.700 0.039 0.000 2.563 293 S HA 0.462 4.931 4.470 -0.001 0.000 0.284 293 S C -0.262 174.366 174.600 0.048 0.000 1.331 293 S CA -0.698 57.524 58.200 0.037 0.000 1.047 293 S CB 0.585 63.805 63.200 0.033 0.000 0.859 293 S HN 0.781 nan 8.310 nan 0.000 0.514 294 A N 2.813 125.660 122.820 0.045 0.000 2.375 294 A HA 0.718 5.037 4.320 -0.001 0.000 0.295 294 A C -0.256 177.355 177.584 0.045 0.000 1.066 294 A CA -0.911 51.157 52.037 0.053 0.000 0.722 294 A CB 1.250 20.280 19.000 0.050 0.000 1.206 294 A HN 0.968 nan 8.150 nan 0.000 0.435 295 R N 2.332 122.861 120.500 0.049 0.000 2.621 295 R HA 0.760 5.099 4.340 -0.001 0.000 0.292 295 R C -1.949 174.374 176.300 0.039 0.000 0.969 295 R CA -0.354 55.768 56.100 0.037 0.000 0.887 295 R CB 2.007 32.326 30.300 0.030 0.000 1.180 295 R HN 0.690 nan 8.270 nan 0.000 0.450 296 V N 3.028 122.958 119.914 0.026 0.000 3.126 296 V HA 0.685 4.804 4.120 -0.001 0.000 0.314 296 V C -1.711 174.390 176.094 0.012 0.000 1.138 296 V CA -0.295 62.019 62.300 0.022 0.000 1.034 296 V CB 2.219 34.048 31.823 0.011 0.000 1.075 296 V HN 1.045 nan 8.190 nan 0.000 0.442 297 E N 3.333 123.539 120.200 0.011 0.000 2.649 297 E HA 0.604 4.953 4.350 -0.001 0.000 0.308 297 E C -1.056 175.547 176.600 0.005 0.000 1.017 297 E CA -0.553 55.850 56.400 0.005 0.000 0.848 297 E CB 0.944 30.648 29.700 0.007 0.000 1.240 297 E HN 1.001 nan 8.360 nan 0.000 0.421 298 A N 0.000 122.819 122.820 -0.001 0.000 2.254 298 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 298 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 298 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 298 A HN 0.000 nan 8.150 nan 0.000 0.486