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 3goz_1_A DATA FIRST_RESID 2 DATA SEQUENCE NYKLTLHPGS NPVEEFTSIP HGVTSLDLSL NNLYSISTVE LIQAFANTPA DATA SEQUENCE SVTSLNLSGN SLGFKNSDEL VQILAAIPAN VTSLNLSGNF LSYKSSDELV DATA SEQUENCE KTLAAIPFTI TVLDLGWNDF SSKSSSEFKQ AFSNLPASIT SLNLRGNDLG DATA SEQUENCE IKSSDELIQI LAAIPANVNS LNLRGNNLAS KNCAELAKFL ASIPASVTSL DATA SEQUENCE DLSANLLGLK SYAELAYIFS SIPNHVVSLN LCLNCLHGPS LENLKLLKDS DATA SEQUENCE LKHLQTVYLD YDIVKNXSKE QCKALGAAFP NIQKIILVDK NGKEIHPSHS DATA SEQUENCE IPISNLIREL SGKADVPSL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.577 175.510 0.112 0.000 1.280 2 N CA 0.000 53.084 53.050 0.057 0.000 0.885 2 N CB 0.000 38.501 38.487 0.023 0.000 1.341 3 Y N 1.499 121.770 120.300 -0.049 0.000 2.330 3 Y HA 0.436 4.986 4.550 0.000 0.000 0.324 3 Y C -1.295 174.562 175.900 -0.072 0.000 1.093 3 Y CA -0.639 57.423 58.100 -0.063 0.000 1.103 3 Y CB 1.186 39.597 38.460 -0.082 0.000 1.183 3 Y HN 0.374 nan 8.280 nan 0.000 0.433 4 K N 6.867 126.997 120.400 -0.450 0.000 2.248 4 K HA 0.398 4.718 4.320 0.000 0.000 0.281 4 K C -1.129 175.226 176.600 -0.409 0.000 1.054 4 K CA -0.592 55.510 56.287 -0.309 0.000 0.903 4 K CB 1.479 33.846 32.500 -0.223 0.000 1.077 4 K HN 0.646 nan 8.250 nan 0.000 0.474 5 L N 3.696 124.823 121.223 -0.160 0.000 2.297 5 L HA 0.214 4.554 4.340 0.000 0.000 0.277 5 L C -0.698 176.118 176.870 -0.090 0.000 1.040 5 L CA -0.312 54.476 54.840 -0.086 0.000 0.867 5 L CB 1.017 43.062 42.059 -0.024 0.000 1.244 5 L HN 0.595 nan 8.230 nan 0.000 0.433 6 T N 5.174 119.646 114.554 -0.136 0.000 2.814 6 T HA 0.330 4.680 4.350 0.000 0.000 0.297 6 T C -0.265 174.255 174.700 -0.301 0.000 0.956 6 T CA -0.142 61.847 62.100 -0.185 0.000 1.123 6 T CB 0.850 69.608 68.868 -0.184 0.000 0.902 6 T HN 0.171 nan 8.240 nan 0.000 0.528 7 L N 5.049 126.113 121.223 -0.266 0.000 2.313 7 L HA 0.426 4.766 4.340 0.000 0.000 0.283 7 L C 0.155 176.851 176.870 -0.289 0.000 1.013 7 L CA -0.623 54.071 54.840 -0.243 0.000 0.816 7 L CB 1.152 43.181 42.059 -0.050 0.000 1.236 7 L HN 0.661 nan 8.230 nan 0.000 0.419 8 H N 3.782 122.865 119.070 0.021 0.000 2.544 8 H HA 0.393 4.949 4.556 0.000 0.000 0.342 8 H C -1.631 173.695 175.328 -0.002 0.000 1.185 8 H CA -2.065 53.988 56.048 0.009 0.000 1.264 8 H CB 0.514 30.280 29.762 0.007 0.000 1.607 8 H HN 0.313 nan 8.280 nan 0.000 0.550 9 P HA -0.135 nan 4.420 nan 0.000 0.217 9 P C 1.320 178.638 177.300 0.030 0.000 1.151 9 P CA 1.849 64.974 63.100 0.041 0.000 0.849 9 P CB -0.005 31.712 31.700 0.028 0.000 0.787 10 G N -1.826 107.007 108.800 0.056 0.000 3.042 10 G HA2 0.011 3.971 3.960 0.000 0.000 0.212 10 G HA3 0.011 3.971 3.960 0.000 0.000 0.212 10 G C 0.381 175.307 174.900 0.043 0.000 1.166 10 G CA -0.031 45.091 45.100 0.036 0.000 0.767 10 G HN 0.184 nan 8.290 nan 0.000 0.546 11 S N 0.649 116.387 115.700 0.064 0.000 2.558 11 S HA 0.064 4.534 4.470 0.000 0.000 0.288 11 S C 0.198 174.814 174.600 0.026 0.000 1.318 11 S CA -0.153 58.080 58.200 0.054 0.000 1.056 11 S CB 0.801 64.022 63.200 0.035 0.000 0.853 11 S HN 0.417 nan 8.310 nan 0.000 0.505 12 N N 2.902 121.620 118.700 0.029 0.000 2.439 12 N HA 0.324 5.064 4.740 0.000 0.000 0.249 12 N C -2.006 173.521 175.510 0.028 0.000 1.003 12 N CA -2.331 50.726 53.050 0.013 0.000 0.942 12 N CB 1.217 39.710 38.487 0.010 0.000 1.115 12 N HN 0.079 nan 8.380 nan 0.000 0.505 13 P HA -0.182 nan 4.420 nan 0.000 0.216 13 P C 1.342 178.655 177.300 0.021 0.000 1.153 13 P CA 0.851 63.964 63.100 0.021 0.000 0.858 13 P CB 0.340 31.962 31.700 -0.130 0.000 0.789 14 V N 0.058 119.937 119.914 -0.057 0.000 2.287 14 V HA -0.278 3.842 4.120 0.000 0.000 0.248 14 V C 2.319 178.451 176.094 0.064 0.000 1.053 14 V CA 2.017 64.296 62.300 -0.035 0.000 1.027 14 V CB -1.209 30.587 31.823 -0.046 0.000 0.646 14 V HN 0.184 nan 8.190 nan 0.000 0.447 15 E N -0.490 119.747 120.200 0.061 0.000 2.047 15 E HA -0.195 4.156 4.350 0.000 0.000 0.191 15 E C 2.348 179.014 176.600 0.110 0.000 0.987 15 E CA 1.184 57.627 56.400 0.072 0.000 0.799 15 E CB -0.156 29.574 29.700 0.050 0.000 0.752 15 E HN 0.530 nan 8.360 nan 0.000 0.449 16 E N 0.300 120.587 120.200 0.145 0.000 2.118 16 E HA -0.179 4.171 4.350 0.000 0.000 0.195 16 E C 1.864 178.587 176.600 0.205 0.000 0.992 16 E CA 0.918 57.417 56.400 0.165 0.000 0.804 16 E CB -0.307 29.494 29.700 0.169 0.000 0.741 16 E HN 0.248 nan 8.360 nan 0.000 0.458 17 F N 1.362 121.328 119.950 0.026 0.000 2.269 17 F HA -0.149 4.378 4.527 0.000 0.000 0.301 17 F C 2.645 178.426 175.800 -0.031 0.000 1.082 17 F CA 1.587 59.598 58.000 0.018 0.000 1.360 17 F CB -0.938 38.090 39.000 0.047 0.000 1.041 17 F HN 0.081 nan 8.300 nan 0.000 0.512 18 T N -2.881 111.759 114.554 0.143 0.000 2.881 18 T HA -0.173 4.178 4.350 0.000 0.000 0.270 18 T C 2.051 176.724 174.700 -0.045 0.000 1.068 18 T CA 1.288 63.412 62.100 0.040 0.000 1.131 18 T CB -0.863 68.032 68.868 0.044 0.000 0.871 18 T HN 0.289 nan 8.240 nan 0.000 0.479 19 S N 0.894 116.574 115.700 -0.033 0.000 2.561 19 S HA 0.216 4.686 4.470 0.000 0.000 0.225 19 S C 0.746 175.215 174.600 -0.218 0.000 0.977 19 S CA -0.497 57.663 58.200 -0.066 0.000 0.926 19 S CB -0.988 62.226 63.200 0.022 0.000 0.769 19 S HN 0.637 nan 8.310 nan 0.000 0.533 20 I N 3.384 123.746 120.570 -0.346 0.000 2.505 20 I HA 0.230 4.400 4.170 0.000 0.000 0.287 20 I C -2.359 173.407 176.117 -0.584 0.000 1.104 20 I CA -2.077 58.809 61.300 -0.690 0.000 1.387 20 I CB 0.162 37.808 38.000 -0.590 0.000 1.404 20 I HN 0.028 nan 8.210 nan 0.000 0.528 21 P HA 0.111 nan 4.420 nan 0.000 0.271 21 P C -0.798 176.305 177.300 -0.329 0.000 1.218 21 P CA -0.097 62.778 63.100 -0.375 0.000 0.780 21 P CB 0.332 31.892 31.700 -0.234 0.000 0.901 22 H N 0.354 119.360 119.070 -0.106 0.000 2.732 22 H HA 0.394 4.950 4.556 0.000 0.000 0.351 22 H C 1.534 176.825 175.328 -0.062 0.000 1.090 22 H CA 1.268 57.271 56.048 -0.075 0.000 1.431 22 H CB 0.301 30.035 29.762 -0.046 0.000 1.447 22 H HN 0.776 nan 8.280 nan 0.000 0.582 23 G N 1.492 110.339 108.800 0.079 0.000 2.278 23 G HA2 -0.279 3.681 3.960 0.000 0.000 0.210 23 G HA3 -0.279 3.681 3.960 0.000 0.000 0.210 23 G C 0.081 174.984 174.900 0.005 0.000 1.000 23 G CA -0.103 45.015 45.100 0.031 0.000 0.635 23 G HN 0.592 nan 8.290 nan 0.000 0.495 24 V N 2.905 122.802 119.914 -0.030 0.000 2.509 24 V HA 0.314 4.435 4.120 0.000 0.000 0.297 24 V C 1.941 178.026 176.094 -0.015 0.000 1.014 24 V CA 1.866 64.144 62.300 -0.037 0.000 1.127 24 V CB 1.042 32.792 31.823 -0.122 0.000 0.925 24 V HN 0.828 nan 8.190 nan 0.000 0.480 25 T N 0.250 114.805 114.554 0.002 0.000 3.015 25 T HA 0.135 4.485 4.350 0.000 0.000 0.250 25 T C 0.751 175.451 174.700 0.000 0.000 1.057 25 T CA 0.474 62.575 62.100 0.002 0.000 1.066 25 T CB 0.403 69.275 68.868 0.006 0.000 0.959 25 T HN 0.565 nan 8.240 nan 0.000 0.488 26 S N 0.777 116.483 115.700 0.010 0.000 2.659 26 S HA 0.631 5.101 4.470 0.000 0.000 0.312 26 S C -1.105 173.510 174.600 0.024 0.000 1.114 26 S CA -0.878 57.329 58.200 0.011 0.000 1.063 26 S CB 0.943 64.152 63.200 0.015 0.000 0.996 26 S HN 0.458 nan 8.310 nan 0.000 0.478 27 L N 4.309 125.537 121.223 0.007 0.000 2.298 27 L HA 0.538 4.878 4.340 0.000 0.000 0.284 27 L C -1.076 175.802 176.870 0.013 0.000 1.013 27 L CA -0.508 54.339 54.840 0.010 0.000 0.824 27 L CB 1.323 43.355 42.059 -0.045 0.000 1.221 27 L HN 0.675 nan 8.230 nan 0.000 0.418 28 D N 5.494 125.903 120.400 0.016 0.000 2.412 28 D HA 0.253 4.893 4.640 0.000 0.000 0.224 28 D C 0.199 176.504 176.300 0.008 0.000 1.093 28 D CA -0.143 53.861 54.000 0.005 0.000 0.850 28 D CB 1.045 41.835 40.800 -0.018 0.000 1.046 28 D HN 0.488 nan 8.370 nan 0.000 0.507 29 L N 2.713 123.963 121.223 0.045 0.000 2.965 29 L HA 0.162 4.502 4.340 0.000 0.000 0.254 29 L C 0.890 177.804 176.870 0.074 0.000 1.220 29 L CA -0.398 54.488 54.840 0.076 0.000 1.023 29 L CB -0.042 42.116 42.059 0.166 0.000 1.355 29 L HN 0.281 nan 8.230 nan 0.000 0.545 30 S N -0.215 115.512 115.700 0.046 0.000 2.593 30 S HA 0.340 4.810 4.470 0.000 0.000 0.269 30 S C 0.831 175.455 174.600 0.041 0.000 1.334 30 S CA -0.504 57.723 58.200 0.046 0.000 1.015 30 S CB 1.053 64.268 63.200 0.024 0.000 0.912 30 S HN 0.332 nan 8.310 nan 0.000 0.541 31 L N -0.148 121.107 121.223 0.054 0.000 3.634 31 L HA -0.166 4.174 4.340 0.000 0.000 0.423 31 L C 0.125 177.032 176.870 0.063 0.000 1.253 31 L CA 0.187 55.061 54.840 0.056 0.000 0.885 31 L CB -1.968 40.107 42.059 0.028 0.000 1.789 31 L HN 0.733 nan 8.230 nan 0.000 0.904 32 N N 0.554 119.302 118.700 0.079 0.000 2.234 32 N HA 0.109 4.849 4.740 0.000 0.000 0.227 32 N C 0.422 175.980 175.510 0.080 0.000 1.151 32 N CA -0.055 53.032 53.050 0.063 0.000 0.865 32 N CB 0.309 38.828 38.487 0.053 0.000 1.066 32 N HN 0.333 nan 8.380 nan 0.000 0.515 33 N N 0.674 119.460 118.700 0.144 0.000 2.716 33 N HA -0.184 4.556 4.740 0.000 0.000 0.250 33 N C 0.752 176.301 175.510 0.065 0.000 1.033 33 N CA 0.175 53.344 53.050 0.197 0.000 0.727 33 N CB -1.121 37.427 38.487 0.102 0.000 0.950 33 N HN 0.185 nan 8.380 nan 0.000 0.541 34 L N -0.285 121.020 121.223 0.138 0.000 2.265 34 L HA -0.101 4.239 4.340 0.000 0.000 0.215 34 L C 2.164 179.064 176.870 0.050 0.000 1.117 34 L CA 1.524 56.407 54.840 0.072 0.000 0.782 34 L CB -0.840 41.290 42.059 0.118 0.000 0.914 34 L HN 0.592 nan 8.230 nan 0.000 0.441 35 Y N -1.748 118.594 120.300 0.070 0.000 2.384 35 Y HA -0.174 4.377 4.550 0.000 0.000 0.289 35 Y C 2.198 178.125 175.900 0.044 0.000 1.152 35 Y CA 1.054 59.197 58.100 0.072 0.000 1.258 35 Y CB -0.984 37.542 38.460 0.111 0.000 0.979 35 Y HN 0.249 nan 8.280 nan 0.000 0.549 36 S N -0.492 114.697 115.700 -0.852 0.000 2.539 36 S HA 0.231 4.701 4.470 0.000 0.000 0.221 36 S C 0.434 174.854 174.600 -0.300 0.000 0.987 36 S CA -0.591 57.225 58.200 -0.641 0.000 0.929 36 S CB -0.627 62.047 63.200 -0.876 0.000 0.832 36 S HN 0.412 nan 8.310 nan 0.000 0.492 37 I N 2.885 123.324 120.570 -0.218 0.000 2.754 37 I HA 0.124 4.295 4.170 0.000 0.000 0.285 37 I C 0.590 176.638 176.117 -0.116 0.000 1.166 37 I CA -0.156 61.063 61.300 -0.135 0.000 1.417 37 I CB 1.107 39.046 38.000 -0.102 0.000 1.382 37 I HN 0.299 nan 8.210 nan 0.000 0.588 38 S N 4.325 119.964 115.700 -0.102 0.000 2.555 38 S HA -0.012 4.459 4.470 0.000 0.000 0.293 38 S C 1.156 175.688 174.600 -0.112 0.000 1.248 38 S CA 0.004 58.149 58.200 -0.092 0.000 1.096 38 S CB 0.637 63.789 63.200 -0.081 0.000 0.881 38 S HN 0.796 nan 8.310 nan 0.000 0.498 39 T N 5.288 119.785 114.554 -0.096 0.000 2.746 39 T HA -0.112 4.238 4.350 0.000 0.000 0.267 39 T C 1.905 176.526 174.700 -0.131 0.000 1.039 39 T CA 1.623 63.657 62.100 -0.110 0.000 1.142 39 T CB -0.257 68.572 68.868 -0.066 0.000 0.866 39 T HN 0.566 nan 8.240 nan 0.000 0.444 40 V N 1.466 121.320 119.914 -0.100 0.000 2.287 40 V HA -0.209 3.911 4.120 0.000 0.000 0.248 40 V C 2.477 178.492 176.094 -0.131 0.000 1.053 40 V CA 1.806 64.049 62.300 -0.096 0.000 1.027 40 V CB -0.583 31.199 31.823 -0.067 0.000 0.646 40 V HN 0.556 nan 8.190 nan 0.000 0.447 41 E N -0.436 119.682 120.200 -0.136 0.000 2.110 41 E HA -0.230 4.120 4.350 0.000 0.000 0.193 41 E C 2.094 178.539 176.600 -0.259 0.000 0.988 41 E CA 1.226 57.530 56.400 -0.159 0.000 0.804 41 E CB -0.194 29.433 29.700 -0.122 0.000 0.745 41 E HN 0.393 nan 8.360 nan 0.000 0.458 42 L N 0.936 121.968 121.223 -0.319 0.000 2.093 42 L HA -0.100 4.240 4.340 0.000 0.000 0.208 42 L C 1.959 178.394 176.870 -0.725 0.000 1.085 42 L CA 1.333 55.844 54.840 -0.549 0.000 0.755 42 L CB -0.152 41.595 42.059 -0.519 0.000 0.904 42 L HN 0.123 nan 8.230 nan 0.000 0.435 43 I N -0.915 119.387 120.570 -0.446 0.000 2.179 43 I HA -0.345 3.825 4.170 0.000 0.000 0.242 43 I C 2.477 178.484 176.117 -0.184 0.000 1.088 43 I CA 1.387 62.517 61.300 -0.283 0.000 1.357 43 I CB -0.300 37.616 38.000 -0.140 0.000 1.051 43 I HN 0.397 nan 8.210 nan 0.000 0.409 44 Q N 0.492 120.181 119.800 -0.185 0.000 2.084 44 Q HA -0.196 4.144 4.340 0.000 0.000 0.202 44 Q C 2.476 178.364 176.000 -0.186 0.000 0.978 44 Q CA 1.702 57.424 55.803 -0.135 0.000 0.844 44 Q CB -0.317 28.353 28.738 -0.113 0.000 0.898 44 Q HN 0.579 nan 8.270 nan 0.000 0.426 45 A N 0.921 123.521 122.820 -0.367 0.000 1.908 45 A HA -0.189 4.131 4.320 0.000 0.000 0.218 45 A C 1.790 179.028 177.584 -0.576 0.000 1.181 45 A CA 1.223 52.860 52.037 -0.666 0.000 0.627 45 A CB -0.710 17.588 19.000 -1.171 0.000 0.818 45 A HN 0.281 nan 8.150 nan 0.000 0.445 46 F N 0.147 119.793 119.950 -0.508 0.000 2.161 46 F HA -0.138 4.389 4.527 0.000 0.000 0.300 46 F C 2.801 178.575 175.800 -0.044 0.000 1.089 46 F CA 0.370 58.265 58.000 -0.175 0.000 1.282 46 F CB -1.233 37.721 39.000 -0.076 0.000 1.010 46 F HN 0.308 nan 8.300 nan 0.000 0.485 47 A N -0.266 122.628 122.820 0.122 0.000 2.015 47 A HA -0.143 4.177 4.320 0.000 0.000 0.219 47 A C 1.502 179.140 177.584 0.089 0.000 1.163 47 A CA 1.308 53.397 52.037 0.086 0.000 0.646 47 A CB -0.584 18.442 19.000 0.044 0.000 0.806 47 A HN 0.300 nan 8.150 nan 0.000 0.448 48 N N 0.661 119.419 118.700 0.096 0.000 2.376 48 N HA 0.079 4.819 4.740 0.000 0.000 0.249 48 N C -0.722 174.930 175.510 0.237 0.000 1.140 48 N CA 0.190 53.320 53.050 0.134 0.000 0.870 48 N CB 0.355 38.904 38.487 0.103 0.000 1.124 48 N HN 0.221 nan 8.380 nan 0.000 0.505 49 T N 2.096 116.804 114.554 0.257 0.000 2.856 49 T HA 0.303 4.653 4.350 0.000 0.000 0.292 49 T C -2.279 172.511 174.700 0.149 0.000 0.980 49 T CA -1.093 61.170 62.100 0.272 0.000 1.091 49 T CB 1.389 70.413 68.868 0.260 0.000 0.936 49 T HN 0.009 nan 8.240 nan 0.000 0.503 50 P HA 0.163 nan 4.420 nan 0.000 0.265 50 P C 0.412 177.772 177.300 0.101 0.000 1.193 50 P CA -0.169 63.027 63.100 0.160 0.000 0.765 50 P CB 0.361 32.127 31.700 0.110 0.000 0.823 51 A N 2.902 125.776 122.820 0.090 0.000 2.125 51 A HA -0.159 4.161 4.320 0.000 0.000 0.219 51 A C 1.984 179.584 177.584 0.027 0.000 1.156 51 A CA 1.836 53.897 52.037 0.040 0.000 0.671 51 A CB -1.209 17.799 19.000 0.015 0.000 0.794 51 A HN 0.597 nan 8.150 nan 0.000 0.459 52 S N -0.654 115.069 115.700 0.039 0.000 2.453 52 S HA 0.056 4.527 4.470 0.000 0.000 0.231 52 S C 0.600 175.205 174.600 0.008 0.000 1.005 52 S CA 0.412 58.625 58.200 0.021 0.000 0.949 52 S CB -0.799 62.419 63.200 0.030 0.000 0.774 52 S HN 0.163 nan 8.310 nan 0.000 0.510 53 V N 3.829 123.745 119.914 0.003 0.000 2.450 53 V HA 0.162 4.282 4.120 0.000 0.000 0.281 53 V C 1.471 177.555 176.094 -0.016 0.000 1.019 53 V CA 0.823 63.114 62.300 -0.014 0.000 1.062 53 V CB 0.239 32.046 31.823 -0.028 0.000 0.979 53 V HN 0.718 nan 8.190 nan 0.000 0.477 54 T N -0.131 114.414 114.554 -0.015 0.000 3.040 54 T HA 0.224 4.574 4.350 0.000 0.000 0.266 54 T C 0.538 175.224 174.700 -0.022 0.000 1.005 54 T CA 0.143 62.232 62.100 -0.017 0.000 0.906 54 T CB 0.480 69.341 68.868 -0.011 0.000 1.082 54 T HN 0.506 nan 8.240 nan 0.000 0.531 55 S N 0.673 116.360 115.700 -0.022 0.000 2.571 55 S HA 0.748 5.218 4.470 0.000 0.000 0.284 55 S C -1.870 172.716 174.600 -0.023 0.000 1.128 55 S CA -0.741 57.447 58.200 -0.019 0.000 0.970 55 S CB 1.501 64.696 63.200 -0.008 0.000 1.039 55 S HN 0.384 nan 8.310 nan 0.000 0.485 56 L N 5.024 126.233 121.223 -0.024 0.000 2.409 56 L HA 0.595 4.935 4.340 0.000 0.000 0.272 56 L C -0.689 176.186 176.870 0.008 0.000 0.980 56 L CA -0.204 54.623 54.840 -0.022 0.000 0.826 56 L CB 1.685 43.704 42.059 -0.066 0.000 1.268 56 L HN 0.785 nan 8.230 nan 0.000 0.407 57 N N 5.017 123.733 118.700 0.026 0.000 2.469 57 N HA 0.387 5.128 4.740 0.000 0.000 0.253 57 N C -0.260 175.291 175.510 0.068 0.000 0.970 57 N CA -0.398 52.676 53.050 0.040 0.000 0.940 57 N CB 0.755 39.259 38.487 0.027 0.000 1.128 57 N HN 0.748 nan 8.380 nan 0.000 0.503 58 L N 2.489 123.762 121.223 0.083 0.000 2.910 58 L HA 0.189 4.529 4.340 0.000 0.000 0.252 58 L C 0.713 177.642 176.870 0.099 0.000 1.195 58 L CA -0.309 54.600 54.840 0.115 0.000 1.003 58 L CB -0.031 42.114 42.059 0.144 0.000 1.328 58 L HN 0.488 nan 8.230 nan 0.000 0.540 59 S N -0.294 115.449 115.700 0.072 0.000 2.584 59 S HA 0.363 4.833 4.470 0.000 0.000 0.270 59 S C 1.250 175.883 174.600 0.054 0.000 1.346 59 S CA 0.314 58.548 58.200 0.057 0.000 1.018 59 S CB 1.176 64.398 63.200 0.036 0.000 0.899 59 S HN 0.496 nan 8.310 nan 0.000 0.542 60 G N 1.653 110.477 108.800 0.040 0.000 2.295 60 G HA2 -0.222 3.738 3.960 0.000 0.000 0.287 60 G HA3 -0.222 3.738 3.960 0.000 0.000 0.287 60 G C 0.193 175.160 174.900 0.112 0.000 1.055 60 G CA 0.177 45.304 45.100 0.045 0.000 0.922 60 G HN 0.765 nan 8.290 nan 0.000 0.503 61 N N 0.067 118.859 118.700 0.153 0.000 2.197 61 N HA 0.201 4.941 4.740 0.000 0.000 0.228 61 N C 1.157 176.844 175.510 0.295 0.000 1.212 61 N CA 0.564 53.745 53.050 0.218 0.000 0.883 61 N CB 0.575 39.177 38.487 0.192 0.000 1.107 61 N HN 0.417 nan 8.380 nan 0.000 0.519 62 S N 0.486 116.355 115.700 0.283 0.000 3.477 62 S HA -0.171 4.299 4.470 0.000 0.000 0.357 62 S C 1.308 176.070 174.600 0.268 0.000 1.083 62 S CA 0.224 58.613 58.200 0.314 0.000 1.042 62 S CB -1.845 61.316 63.200 -0.065 0.000 0.911 62 S HN 0.428 nan 8.310 nan 0.000 0.490 63 L N 0.164 121.527 121.223 0.233 0.000 2.265 63 L HA -0.076 4.264 4.340 0.000 0.000 0.215 63 L C 2.621 179.553 176.870 0.102 0.000 1.117 63 L CA 1.271 56.223 54.840 0.187 0.000 0.782 63 L CB -0.813 41.339 42.059 0.155 0.000 0.914 63 L HN 0.607 nan 8.230 nan 0.000 0.441 64 G N -0.247 108.569 108.800 0.026 0.000 2.479 64 G HA2 -0.250 3.710 3.960 0.000 0.000 0.220 64 G HA3 -0.250 3.710 3.960 0.000 0.000 0.220 64 G C 1.025 175.691 174.900 -0.390 0.000 1.115 64 G CA 0.443 45.429 45.100 -0.189 0.000 0.757 64 G HN 0.344 nan 8.290 nan 0.000 0.560 65 F N -0.074 119.883 119.950 0.010 0.000 2.639 65 F HA 0.392 4.919 4.527 0.000 0.000 0.302 65 F C 0.982 176.821 175.800 0.065 0.000 1.097 65 F CA -0.656 57.317 58.000 -0.045 0.000 1.294 65 F CB 0.473 39.331 39.000 -0.235 0.000 1.027 65 F HN -0.115 nan 8.300 nan 0.000 0.550 66 K N 1.634 122.168 120.400 0.224 0.000 2.249 66 K HA 0.070 4.390 4.320 0.000 0.000 0.280 66 K C 0.588 177.263 176.600 0.125 0.000 1.033 66 K CA -0.488 55.922 56.287 0.205 0.000 0.946 66 K CB 0.431 33.041 32.500 0.184 0.000 1.005 66 K HN -0.021 nan 8.250 nan 0.000 0.469 67 N N 2.618 121.381 118.700 0.106 0.000 2.131 67 N HA -0.131 4.609 4.740 0.000 0.000 0.276 67 N C 0.053 175.599 175.510 0.060 0.000 1.295 67 N CA 0.544 53.637 53.050 0.072 0.000 0.818 67 N CB 0.660 39.178 38.487 0.053 0.000 1.049 67 N HN 0.615 nan 8.380 nan 0.000 0.484 68 S N 3.027 118.758 115.700 0.052 0.000 2.368 68 S HA -0.131 4.339 4.470 0.000 0.000 0.225 68 S C 0.931 175.557 174.600 0.043 0.000 1.030 68 S CA 1.012 59.240 58.200 0.046 0.000 0.999 68 S CB -0.017 63.207 63.200 0.040 0.000 0.844 68 S HN 0.650 nan 8.310 nan 0.000 0.459 69 D N 1.133 121.556 120.400 0.037 0.000 2.144 69 D HA -0.075 4.566 4.640 0.000 0.000 0.200 69 D C 1.918 178.236 176.300 0.031 0.000 0.978 69 D CA 0.885 54.904 54.000 0.032 0.000 0.833 69 D CB -0.287 40.528 40.800 0.026 0.000 0.961 69 D HN 0.538 nan 8.370 nan 0.000 0.470 70 E N 0.082 120.300 120.200 0.030 0.000 2.106 70 E HA -0.122 4.228 4.350 0.000 0.000 0.192 70 E C 2.023 178.643 176.600 0.034 0.000 0.984 70 E CA 0.133 56.547 56.400 0.023 0.000 0.806 70 E CB -0.005 29.705 29.700 0.016 0.000 0.750 70 E HN 0.091 nan 8.360 nan 0.000 0.458 71 L N 0.868 122.121 121.223 0.050 0.000 2.046 71 L HA -0.145 4.195 4.340 0.000 0.000 0.208 71 L C 2.178 179.089 176.870 0.068 0.000 1.077 71 L CA 1.355 56.234 54.840 0.065 0.000 0.747 71 L CB -0.394 41.708 42.059 0.072 0.000 0.896 71 L HN -0.062 nan 8.230 nan 0.000 0.432 72 V N -0.371 119.578 119.914 0.058 0.000 2.332 72 V HA -0.345 3.775 4.120 0.000 0.000 0.248 72 V C 2.584 178.715 176.094 0.061 0.000 1.055 72 V CA 2.064 64.399 62.300 0.059 0.000 1.038 72 V CB -0.617 31.235 31.823 0.049 0.000 0.651 72 V HN 0.571 nan 8.190 nan 0.000 0.450 73 Q N -0.622 119.207 119.800 0.048 0.000 2.050 73 Q HA -0.161 4.179 4.340 0.000 0.000 0.202 73 Q C 2.264 178.302 176.000 0.062 0.000 0.980 73 Q CA 1.829 57.658 55.803 0.043 0.000 0.840 73 Q CB -0.250 28.499 28.738 0.018 0.000 0.898 73 Q HN 0.578 nan 8.270 nan 0.000 0.424 74 I N 0.658 121.263 120.570 0.059 0.000 2.163 74 I HA -0.308 3.862 4.170 0.000 0.000 0.243 74 I C 2.161 178.417 176.117 0.231 0.000 1.085 74 I CA 1.157 62.515 61.300 0.097 0.000 1.347 74 I CB -0.256 37.778 38.000 0.056 0.000 1.044 74 I HN 0.201 nan 8.210 nan 0.000 0.408 75 L N 0.362 121.684 121.223 0.166 0.000 2.046 75 L HA -0.178 4.162 4.340 0.000 0.000 0.208 75 L C 2.788 179.736 176.870 0.130 0.000 1.077 75 L CA 1.277 56.209 54.840 0.152 0.000 0.747 75 L CB -0.792 41.332 42.059 0.108 0.000 0.896 75 L HN 0.244 nan 8.230 nan 0.000 0.432 76 A N -0.033 122.854 122.820 0.112 0.000 2.067 76 A HA -0.025 4.296 4.320 0.000 0.000 0.219 76 A C 2.281 179.932 177.584 0.111 0.000 1.158 76 A CA 1.461 53.554 52.037 0.093 0.000 0.661 76 A CB -0.438 18.606 19.000 0.073 0.000 0.801 76 A HN 0.395 nan 8.150 nan 0.000 0.452 77 A N -0.713 122.209 122.820 0.169 0.000 2.275 77 A HA 0.403 4.723 4.320 0.000 0.000 0.212 77 A C 0.706 178.454 177.584 0.275 0.000 1.201 77 A CA -0.350 51.821 52.037 0.224 0.000 0.843 77 A CB -0.388 18.755 19.000 0.238 0.000 0.873 77 A HN 0.427 nan 8.150 nan 0.000 0.492 78 I N 2.054 122.711 120.570 0.144 0.000 2.668 78 I HA 0.058 4.228 4.170 0.000 0.000 0.285 78 I C -2.031 174.036 176.117 -0.083 0.000 1.168 78 I CA -1.505 59.721 61.300 -0.123 0.000 1.424 78 I CB 0.617 38.555 38.000 -0.103 0.000 1.377 78 I HN 0.092 nan 8.210 nan 0.000 0.560 79 P HA -0.088 nan 4.420 nan 0.000 0.264 79 P C 0.363 177.647 177.300 -0.027 0.000 1.179 79 P CA 0.113 63.185 63.100 -0.047 0.000 0.763 79 P CB 0.717 32.385 31.700 -0.053 0.000 0.806 80 A N 4.155 126.976 122.820 0.003 0.000 1.978 80 A HA -0.218 4.102 4.320 0.000 0.000 0.220 80 A C 1.756 179.343 177.584 0.005 0.000 1.170 80 A CA 1.673 53.717 52.037 0.013 0.000 0.636 80 A CB -1.077 17.938 19.000 0.024 0.000 0.810 80 A HN 0.709 nan 8.150 nan 0.000 0.448 81 N N 0.337 119.037 118.700 -0.001 0.000 2.364 81 N HA -0.060 4.680 4.740 0.000 0.000 0.183 81 N C 0.377 175.878 175.510 -0.016 0.000 1.022 81 N CA 0.892 53.940 53.050 -0.004 0.000 0.883 81 N CB -0.736 37.751 38.487 -0.001 0.000 0.965 81 N HN 0.254 nan 8.380 nan 0.000 0.438 82 V N 1.267 121.163 119.914 -0.030 0.000 2.521 82 V HA 0.029 4.149 4.120 0.000 0.000 0.286 82 V C 1.354 177.427 176.094 -0.035 0.000 1.034 82 V CA 0.495 62.770 62.300 -0.042 0.000 1.045 82 V CB 1.139 32.917 31.823 -0.074 0.000 0.974 82 V HN 0.312 nan 8.190 nan 0.000 0.480 83 T N 2.350 116.884 114.554 -0.034 0.000 2.975 83 T HA 0.146 4.496 4.350 0.000 0.000 0.257 83 T C 0.547 175.220 174.700 -0.044 0.000 1.003 83 T CA 0.524 62.601 62.100 -0.039 0.000 0.932 83 T CB 0.145 68.993 68.868 -0.033 0.000 1.087 83 T HN 0.616 nan 8.240 nan 0.000 0.512 84 S N 1.119 116.798 115.700 -0.036 0.000 2.594 84 S HA 0.744 5.214 4.470 0.000 0.000 0.296 84 S C -1.591 172.995 174.600 -0.024 0.000 1.124 84 S CA -0.709 57.473 58.200 -0.031 0.000 1.011 84 S CB 1.228 64.415 63.200 -0.022 0.000 1.016 84 S HN 0.331 nan 8.310 nan 0.000 0.485 85 L N 5.025 126.237 121.223 -0.019 0.000 2.381 85 L HA 0.678 5.018 4.340 0.000 0.000 0.274 85 L C -1.052 175.825 176.870 0.013 0.000 0.988 85 L CA -0.313 54.524 54.840 -0.005 0.000 0.824 85 L CB 1.915 43.971 42.059 -0.005 0.000 1.263 85 L HN 0.696 nan 8.230 nan 0.000 0.410 86 N N 5.296 124.013 118.700 0.027 0.000 2.469 86 N HA 0.351 5.091 4.740 0.000 0.000 0.253 86 N C -0.515 175.032 175.510 0.061 0.000 0.970 86 N CA -0.253 52.823 53.050 0.043 0.000 0.940 86 N CB 0.875 39.387 38.487 0.041 0.000 1.128 86 N HN 0.805 nan 8.380 nan 0.000 0.503 87 L N 1.727 122.993 121.223 0.072 0.000 2.910 87 L HA 0.194 4.534 4.340 0.000 0.000 0.252 87 L C 0.826 177.751 176.870 0.091 0.000 1.195 87 L CA -0.277 54.615 54.840 0.086 0.000 1.003 87 L CB -0.186 41.928 42.059 0.092 0.000 1.328 87 L HN 0.453 nan 8.230 nan 0.000 0.540 88 S N -0.375 115.383 115.700 0.097 0.000 2.584 88 S HA 0.355 4.826 4.470 0.000 0.000 0.270 88 S C 1.211 175.852 174.600 0.068 0.000 1.346 88 S CA 0.318 58.590 58.200 0.121 0.000 1.018 88 S CB 1.163 64.472 63.200 0.181 0.000 0.899 88 S HN 0.493 nan 8.310 nan 0.000 0.542 89 G N 1.595 110.428 108.800 0.056 0.000 2.314 89 G HA2 -0.271 3.689 3.960 0.000 0.000 0.292 89 G HA3 -0.271 3.689 3.960 0.000 0.000 0.292 89 G C -0.014 174.805 174.900 -0.136 0.000 1.059 89 G CA 0.391 45.444 45.100 -0.078 0.000 0.982 89 G HN 0.914 nan 8.290 nan 0.000 0.505 90 N N -0.925 117.703 118.700 -0.119 0.000 2.194 90 N HA 0.383 5.123 4.740 0.000 0.000 0.231 90 N C 0.489 176.063 175.510 0.107 0.000 1.247 90 N CA -0.653 52.411 53.050 0.023 0.000 0.884 90 N CB 0.372 38.902 38.487 0.072 0.000 1.146 90 N HN 0.341 nan 8.380 nan 0.000 0.516 91 F N -0.429 119.526 119.950 0.008 0.000 3.093 91 F HA -0.238 4.289 4.527 0.000 0.000 0.287 91 F C 0.924 176.661 175.800 -0.106 0.000 0.882 91 F CA -0.105 57.907 58.000 0.019 0.000 1.063 91 F CB -1.302 37.722 39.000 0.040 0.000 1.097 91 F HN 0.148 nan 8.300 nan 0.000 0.604 92 L N -0.707 120.472 121.223 -0.073 0.000 2.187 92 L HA -0.173 4.167 4.340 0.000 0.000 0.213 92 L C 2.201 178.992 176.870 -0.131 0.000 1.100 92 L CA 2.080 56.862 54.840 -0.096 0.000 0.765 92 L CB -1.206 40.811 42.059 -0.070 0.000 0.904 92 L HN 0.278 nan 8.230 nan 0.000 0.437 93 S N -1.799 113.739 115.700 -0.270 0.000 2.469 93 S HA -0.148 4.322 4.470 0.000 0.000 0.238 93 S C 1.683 176.142 174.600 -0.235 0.000 0.998 93 S CA 0.531 58.574 58.200 -0.263 0.000 0.957 93 S CB -0.349 62.627 63.200 -0.373 0.000 0.764 93 S HN 0.436 nan 8.310 nan 0.000 0.514 94 Y N 1.515 121.713 120.300 -0.170 0.000 2.509 94 Y HA 0.106 4.656 4.550 0.000 0.000 0.293 94 Y C 1.065 176.869 175.900 -0.161 0.000 1.133 94 Y CA 0.438 58.426 58.100 -0.188 0.000 1.283 94 Y CB -0.044 38.169 38.460 -0.411 0.000 1.001 94 Y HN 0.041 nan 8.280 nan 0.000 0.555 95 K N 1.387 121.770 120.400 -0.029 0.000 2.350 95 K HA 0.128 4.448 4.320 0.000 0.000 0.279 95 K C 0.733 177.331 176.600 -0.004 0.000 1.027 95 K CA -0.083 56.196 56.287 -0.013 0.000 0.969 95 K CB 0.723 33.221 32.500 -0.002 0.000 0.954 95 K HN 0.122 nan 8.250 nan 0.000 0.474 96 S N 1.275 116.980 115.700 0.008 0.000 2.587 96 S HA -0.058 4.412 4.470 0.000 0.000 0.260 96 S C 1.382 175.985 174.600 0.005 0.000 1.353 96 S CA -0.308 57.895 58.200 0.005 0.000 0.995 96 S CB 1.341 64.549 63.200 0.013 0.000 0.912 96 S HN 0.598 nan 8.310 nan 0.000 0.568 97 S N 0.629 116.328 115.700 -0.002 0.000 2.359 97 S HA -0.148 4.322 4.470 0.000 0.000 0.224 97 S C 1.362 175.970 174.600 0.014 0.000 1.035 97 S CA 1.729 59.928 58.200 -0.001 0.000 1.018 97 S CB -0.950 62.245 63.200 -0.009 0.000 0.876 97 S HN 0.782 nan 8.310 nan 0.000 0.448 98 D N 0.870 121.279 120.400 0.016 0.000 2.117 98 D HA -0.059 4.581 4.640 0.000 0.000 0.198 98 D C 2.046 178.362 176.300 0.028 0.000 0.982 98 D CA 1.060 55.073 54.000 0.021 0.000 0.828 98 D CB -0.409 40.403 40.800 0.019 0.000 0.967 98 D HN 0.564 nan 8.370 nan 0.000 0.464 99 E N -0.099 120.118 120.200 0.028 0.000 2.110 99 E HA -0.134 4.217 4.350 0.000 0.000 0.193 99 E C 1.940 178.566 176.600 0.042 0.000 0.988 99 E CA 0.286 56.706 56.400 0.033 0.000 0.804 99 E CB -0.021 29.697 29.700 0.030 0.000 0.745 99 E HN 0.086 nan 8.360 nan 0.000 0.458 100 L N 0.469 121.719 121.223 0.045 0.000 2.093 100 L HA -0.120 4.221 4.340 0.000 0.000 0.208 100 L C 2.173 179.087 176.870 0.072 0.000 1.085 100 L CA 1.200 56.080 54.840 0.066 0.000 0.755 100 L CB -0.264 41.837 42.059 0.071 0.000 0.904 100 L HN -0.027 nan 8.230 nan 0.000 0.435 101 V N -0.379 119.569 119.914 0.057 0.000 2.332 101 V HA -0.343 3.777 4.120 0.000 0.000 0.248 101 V C 2.545 178.672 176.094 0.057 0.000 1.055 101 V CA 2.100 64.435 62.300 0.058 0.000 1.038 101 V CB -0.476 31.374 31.823 0.044 0.000 0.651 101 V HN 0.470 nan 8.190 nan 0.000 0.450 102 K N -0.728 119.702 120.400 0.050 0.000 2.062 102 K HA -0.106 4.214 4.320 0.000 0.000 0.205 102 K C 2.187 178.819 176.600 0.055 0.000 1.051 102 K CA 1.726 58.042 56.287 0.048 0.000 0.941 102 K CB -0.479 32.046 32.500 0.042 0.000 0.719 102 K HN 0.447 nan 8.250 nan 0.000 0.440 103 T N 2.071 116.661 114.554 0.060 0.000 2.622 103 T HA -0.142 4.208 4.350 0.000 0.000 0.266 103 T C 1.810 176.552 174.700 0.070 0.000 1.047 103 T CA 1.264 63.404 62.100 0.068 0.000 1.159 103 T CB -0.275 68.638 68.868 0.074 0.000 0.863 103 T HN 0.100 nan 8.240 nan 0.000 0.422 104 L N 0.694 121.962 121.223 0.074 0.000 2.093 104 L HA -0.028 4.312 4.340 0.000 0.000 0.208 104 L C 2.997 179.898 176.870 0.051 0.000 1.085 104 L CA 1.082 55.959 54.840 0.062 0.000 0.755 104 L CB -0.699 41.402 42.059 0.070 0.000 0.904 104 L HN 0.257 nan 8.230 nan 0.000 0.435 105 A N 0.007 122.861 122.820 0.057 0.000 2.121 105 A HA -0.015 4.306 4.320 0.000 0.000 0.218 105 A C 2.426 180.046 177.584 0.060 0.000 1.154 105 A CA 1.323 53.395 52.037 0.057 0.000 0.679 105 A CB -0.414 18.619 19.000 0.055 0.000 0.795 105 A HN 0.388 nan 8.150 nan 0.000 0.458 106 A N -0.293 122.563 122.820 0.059 0.000 2.119 106 A HA 0.240 4.560 4.320 0.000 0.000 0.216 106 A C 0.932 178.555 177.584 0.065 0.000 1.152 106 A CA 0.028 52.103 52.037 0.063 0.000 0.708 106 A CB -0.432 18.607 19.000 0.064 0.000 0.805 106 A HN 0.461 nan 8.150 nan 0.000 0.460 107 I N 1.855 122.459 120.570 0.057 0.000 2.662 107 I HA 0.066 4.236 4.170 0.000 0.000 0.285 107 I C -2.206 173.942 176.117 0.052 0.000 1.161 107 I CA -1.596 59.731 61.300 0.045 0.000 1.415 107 I CB 0.615 38.627 38.000 0.020 0.000 1.385 107 I HN 0.069 nan 8.210 nan 0.000 0.552 108 P HA -0.085 nan 4.420 nan 0.000 0.266 108 P C 0.409 177.765 177.300 0.092 0.000 1.195 108 P CA -0.015 63.134 63.100 0.082 0.000 0.768 108 P CB 0.372 32.108 31.700 0.060 0.000 0.838 109 F N 2.022 121.972 119.950 0.001 0.000 2.449 109 F HA -0.171 4.356 4.527 0.000 0.000 0.299 109 F C 2.069 177.865 175.800 -0.006 0.000 1.092 109 F CA 1.566 59.564 58.000 -0.003 0.000 1.446 109 F CB -0.221 38.778 39.000 -0.002 0.000 1.084 109 F HN 0.223 nan 8.300 nan 0.000 0.567 110 T N 0.375 114.978 114.554 0.081 0.000 3.085 110 T HA 0.062 4.412 4.350 0.000 0.000 0.263 110 T C 0.846 175.506 174.700 -0.067 0.000 1.127 110 T CA 0.132 62.247 62.100 0.024 0.000 1.103 110 T CB -0.404 68.495 68.868 0.051 0.000 0.921 110 T HN -0.111 nan 8.240 nan 0.000 0.510 111 I N 3.221 123.732 120.570 -0.098 0.000 2.396 111 I HA 0.186 4.356 4.170 0.000 0.000 0.289 111 I C 1.698 177.715 176.117 -0.168 0.000 1.056 111 I CA 0.202 61.438 61.300 -0.107 0.000 1.365 111 I CB 0.832 38.785 38.000 -0.079 0.000 1.407 111 I HN 0.249 nan 8.210 nan 0.000 0.509 112 T N 2.591 117.065 114.554 -0.133 0.000 2.971 112 T HA 0.247 4.597 4.350 0.000 0.000 0.252 112 T C 0.365 175.002 174.700 -0.105 0.000 1.022 112 T CA -0.024 61.990 62.100 -0.142 0.000 0.980 112 T CB 0.266 69.062 68.868 -0.120 0.000 1.044 112 T HN 0.187 nan 8.240 nan 0.000 0.501 113 V N 2.272 122.138 119.914 -0.081 0.000 2.483 113 V HA 0.727 4.847 4.120 0.000 0.000 0.297 113 V C -1.275 174.787 176.094 -0.054 0.000 1.027 113 V CA -0.978 61.285 62.300 -0.062 0.000 0.855 113 V CB 1.680 33.477 31.823 -0.043 0.000 0.995 113 V HN 0.407 nan 8.190 nan 0.000 0.424 114 L N 4.022 125.211 121.223 -0.056 0.000 2.409 114 L HA 0.713 5.054 4.340 0.000 0.000 0.272 114 L C -1.008 175.848 176.870 -0.023 0.000 0.980 114 L CA -0.034 54.779 54.840 -0.046 0.000 0.826 114 L CB 1.960 43.973 42.059 -0.078 0.000 1.268 114 L HN 0.639 nan 8.230 nan 0.000 0.407 115 D N 4.816 125.223 120.400 0.012 0.000 2.392 115 D HA 0.319 4.959 4.640 0.000 0.000 0.228 115 D C -0.131 176.219 176.300 0.083 0.000 1.074 115 D CA -0.015 54.013 54.000 0.046 0.000 0.838 115 D CB 1.045 41.880 40.800 0.058 0.000 1.067 115 D HN 0.644 nan 8.370 nan 0.000 0.511 116 L N 3.145 124.437 121.223 0.115 0.000 3.017 116 L HA 0.367 4.707 4.340 0.000 0.000 0.255 116 L C 1.345 178.374 176.870 0.264 0.000 1.247 116 L CA -0.626 54.350 54.840 0.226 0.000 1.038 116 L CB 0.697 42.941 42.059 0.308 0.000 1.380 116 L HN 0.329 nan 8.230 nan 0.000 0.548 117 G N -1.680 107.232 108.800 0.186 0.000 2.614 117 G HA2 0.078 4.038 3.960 0.000 0.000 0.239 117 G HA3 0.078 4.038 3.960 0.000 0.000 0.239 117 G C -0.442 174.574 174.900 0.194 0.000 1.240 117 G CA -0.153 45.036 45.100 0.150 0.000 0.842 117 G HN 0.536 nan 8.290 nan 0.000 0.584 118 W N -0.645 120.656 121.300 0.002 0.000 5.963 118 W HA -0.148 4.512 4.660 0.000 0.000 0.400 118 W C 0.705 177.104 176.519 -0.199 0.000 1.530 118 W CA 0.366 57.660 57.345 -0.085 0.000 1.004 118 W CB -1.223 28.181 29.460 -0.092 0.000 2.706 118 W HN 0.517 nan 8.180 nan 0.000 1.495 119 N N 0.647 119.253 118.700 -0.156 0.000 2.238 119 N HA -0.007 4.733 4.740 0.000 0.000 0.235 119 N C 0.183 175.347 175.510 -0.578 0.000 1.209 119 N CA 0.574 53.358 53.050 -0.444 0.000 0.879 119 N CB 0.203 38.265 38.487 -0.708 0.000 1.136 119 N HN 0.229 nan 8.380 nan 0.000 0.517 120 D N -0.096 120.123 120.400 -0.301 0.000 2.945 120 D HA -0.201 4.439 4.640 0.000 0.000 0.225 120 D C 0.512 176.691 176.300 -0.202 0.000 1.158 120 D CA 0.428 54.308 54.000 -0.199 0.000 0.805 120 D CB -1.430 39.275 40.800 -0.158 0.000 1.098 120 D HN 0.238 nan 8.370 nan 0.000 0.426 121 F N 1.079 120.998 119.950 -0.052 0.000 2.494 121 F HA -0.143 4.384 4.527 0.000 0.000 0.298 121 F C 2.694 178.503 175.800 0.015 0.000 1.106 121 F CA 1.325 59.264 58.000 -0.101 0.000 1.452 121 F CB -0.569 38.417 39.000 -0.023 0.000 1.085 121 F HN 0.135 nan 8.300 nan 0.000 0.569 122 S N -0.750 115.061 115.700 0.185 0.000 2.469 122 S HA -0.171 4.299 4.470 0.000 0.000 0.238 122 S C 2.029 176.677 174.600 0.080 0.000 0.998 122 S CA 1.049 59.332 58.200 0.139 0.000 0.957 122 S CB -0.937 62.294 63.200 0.050 0.000 0.764 122 S HN 0.401 nan 8.310 nan 0.000 0.514 123 S N 0.418 116.128 115.700 0.016 0.000 2.561 123 S HA 0.202 4.672 4.470 0.000 0.000 0.225 123 S C 0.506 175.088 174.600 -0.029 0.000 0.977 123 S CA -0.257 57.923 58.200 -0.033 0.000 0.926 123 S CB -0.228 62.903 63.200 -0.114 0.000 0.769 123 S HN 0.252 nan 8.310 nan 0.000 0.533 124 K N 3.131 123.526 120.400 -0.008 0.000 2.156 124 K HA 0.393 4.713 4.320 0.000 0.000 0.271 124 K C 0.381 177.038 176.600 0.094 0.000 0.995 124 K CA -0.171 56.084 56.287 -0.055 0.000 0.890 124 K CB 1.624 33.905 32.500 -0.365 0.000 1.073 124 K HN 0.444 nan 8.250 nan 0.000 0.454 125 S N 0.124 115.859 115.700 0.059 0.000 2.624 125 S HA 0.029 4.499 4.470 0.000 0.000 0.263 125 S C 1.404 176.101 174.600 0.162 0.000 1.287 125 S CA 0.079 58.333 58.200 0.090 0.000 0.990 125 S CB 0.894 64.115 63.200 0.035 0.000 0.950 125 S HN 0.568 nan 8.310 nan 0.000 0.561 126 S N 1.080 116.843 115.700 0.105 0.000 2.399 126 S HA -0.115 4.355 4.470 0.000 0.000 0.231 126 S C 1.849 176.483 174.600 0.056 0.000 1.022 126 S CA 1.199 59.441 58.200 0.069 0.000 0.983 126 S CB -1.129 62.062 63.200 -0.016 0.000 0.803 126 S HN 0.648 nan 8.310 nan 0.000 0.480 127 S N 1.985 117.705 115.700 0.033 0.000 2.368 127 S HA -0.089 4.382 4.470 0.000 0.000 0.225 127 S C 1.937 176.538 174.600 0.002 0.000 1.030 127 S CA 1.448 59.657 58.200 0.014 0.000 0.999 127 S CB -0.363 62.842 63.200 0.007 0.000 0.844 127 S HN 0.701 nan 8.310 nan 0.000 0.459 128 E N -0.100 120.096 120.200 -0.007 0.000 2.072 128 E HA -0.071 4.279 4.350 0.000 0.000 0.191 128 E C 1.696 178.204 176.600 -0.153 0.000 0.985 128 E CA 0.831 57.190 56.400 -0.068 0.000 0.801 128 E CB -0.206 29.441 29.700 -0.088 0.000 0.750 128 E HN 0.409 nan 8.360 nan 0.000 0.452 129 F N 1.698 121.489 119.950 -0.266 0.000 2.069 129 F HA -0.228 4.299 4.527 0.000 0.000 0.298 129 F C 2.433 177.957 175.800 -0.461 0.000 1.113 129 F CA 1.558 59.228 58.000 -0.549 0.000 1.214 129 F CB -0.132 38.536 39.000 -0.552 0.000 0.978 129 F HN -0.136 nan 8.300 nan 0.000 0.474 130 K N 0.001 120.387 120.400 -0.024 0.000 2.032 130 K HA -0.295 4.026 4.320 0.000 0.000 0.209 130 K C 2.236 178.847 176.600 0.019 0.000 1.048 130 K CA 1.880 58.167 56.287 0.001 0.000 0.927 130 K CB -0.313 32.192 32.500 0.008 0.000 0.712 130 K HN 0.320 nan 8.250 nan 0.000 0.441 131 Q N -0.292 119.507 119.800 -0.002 0.000 2.084 131 Q HA -0.170 4.170 4.340 0.000 0.000 0.202 131 Q C 1.835 177.857 176.000 0.036 0.000 0.978 131 Q CA 1.556 57.367 55.803 0.014 0.000 0.844 131 Q CB -0.117 28.620 28.738 -0.001 0.000 0.898 131 Q HN 0.399 nan 8.270 nan 0.000 0.426 132 A N 0.110 122.933 122.820 0.005 0.000 1.873 132 A HA -0.117 4.203 4.320 0.000 0.000 0.215 132 A C 1.626 179.374 177.584 0.273 0.000 1.186 132 A CA 1.084 53.169 52.037 0.080 0.000 0.616 132 A CB -0.661 18.320 19.000 -0.032 0.000 0.823 132 A HN 0.478 nan 8.150 nan 0.000 0.442 133 F N 1.165 121.099 119.950 -0.026 0.000 2.558 133 F HA -0.018 4.509 4.527 0.000 0.000 0.298 133 F C 2.741 178.541 175.800 -0.000 0.000 1.119 133 F CA 0.547 58.537 58.000 -0.016 0.000 1.451 133 F CB -0.851 38.153 39.000 0.005 0.000 1.091 133 F HN 0.372 nan 8.300 nan 0.000 0.563 134 S N -0.596 115.219 115.700 0.192 0.000 2.474 134 S HA -0.113 4.357 4.470 0.000 0.000 0.235 134 S C 1.304 175.954 174.600 0.085 0.000 0.997 134 S CA 0.912 59.179 58.200 0.111 0.000 0.949 134 S CB -0.582 62.666 63.200 0.078 0.000 0.766 134 S HN 0.431 nan 8.310 nan 0.000 0.517 135 N N 0.705 119.459 118.700 0.090 0.000 2.230 135 N HA 0.277 5.017 4.740 0.000 0.000 0.202 135 N C -0.404 175.140 175.510 0.056 0.000 1.119 135 N CA -0.059 53.033 53.050 0.069 0.000 0.851 135 N CB 0.280 38.807 38.487 0.067 0.000 0.990 135 N HN 0.409 nan 8.380 nan 0.000 0.497 136 L N 3.011 124.256 121.223 0.036 0.000 2.456 136 L HA 0.155 4.495 4.340 0.000 0.000 0.272 136 L C -1.703 175.173 176.870 0.010 0.000 1.189 136 L CA -1.334 53.500 54.840 -0.011 0.000 0.846 136 L CB 0.058 42.058 42.059 -0.097 0.000 1.111 136 L HN -0.112 nan 8.230 nan 0.000 0.475 137 P HA -0.066 nan 4.420 nan 0.000 0.265 137 P C -0.126 177.160 177.300 -0.024 0.000 1.187 137 P CA -0.080 63.055 63.100 0.058 0.000 0.766 137 P CB 0.784 32.495 31.700 0.018 0.000 0.820 138 A N 2.625 125.498 122.820 0.088 0.000 2.239 138 A HA -0.056 4.264 4.320 0.000 0.000 0.209 138 A C 1.918 179.406 177.584 -0.160 0.000 1.171 138 A CA 1.049 53.109 52.037 0.038 0.000 0.768 138 A CB -1.046 18.061 19.000 0.178 0.000 0.790 138 A HN 0.609 nan 8.150 nan 0.000 0.478 139 S N -0.422 114.939 115.700 -0.566 0.000 2.522 139 S HA 0.148 4.618 4.470 0.000 0.000 0.227 139 S C 0.600 174.975 174.600 -0.374 0.000 0.986 139 S CA -0.045 57.690 58.200 -0.775 0.000 0.929 139 S CB -0.518 61.843 63.200 -1.399 0.000 0.769 139 S HN 0.439 nan 8.310 nan 0.000 0.529 140 I N 3.574 123.986 120.570 -0.263 0.000 2.421 140 I HA 0.088 4.258 4.170 0.000 0.000 0.291 140 I C 1.439 177.476 176.117 -0.133 0.000 1.089 140 I CA -0.086 61.107 61.300 -0.180 0.000 1.354 140 I CB 1.039 38.942 38.000 -0.162 0.000 1.413 140 I HN 0.349 nan 8.210 nan 0.000 0.513 141 T N -0.004 114.482 114.554 -0.112 0.000 2.990 141 T HA 0.079 4.429 4.350 0.000 0.000 0.250 141 T C 0.692 175.351 174.700 -0.067 0.000 1.041 141 T CA -0.224 61.828 62.100 -0.080 0.000 1.010 141 T CB 0.358 69.186 68.868 -0.067 0.000 1.003 141 T HN 0.408 nan 8.240 nan 0.000 0.499 142 S N 0.942 116.598 115.700 -0.073 0.000 2.659 142 S HA 0.688 5.158 4.470 0.000 0.000 0.312 142 S C -1.400 173.158 174.600 -0.070 0.000 1.114 142 S CA -0.834 57.330 58.200 -0.060 0.000 1.063 142 S CB 0.904 64.075 63.200 -0.049 0.000 0.996 142 S HN 0.411 nan 8.310 nan 0.000 0.478 143 L N 5.611 126.793 121.223 -0.067 0.000 2.349 143 L HA 0.656 4.996 4.340 0.000 0.000 0.278 143 L C -0.840 176.006 176.870 -0.041 0.000 0.996 143 L CA -0.285 54.506 54.840 -0.082 0.000 0.825 143 L CB 1.689 43.671 42.059 -0.130 0.000 1.243 143 L HN 0.615 nan 8.230 nan 0.000 0.412 144 N N 5.247 123.935 118.700 -0.021 0.000 2.444 144 N HA 0.362 5.102 4.740 0.000 0.000 0.262 144 N C -0.470 175.070 175.510 0.051 0.000 0.974 144 N CA -0.218 52.841 53.050 0.014 0.000 0.933 144 N CB 1.131 39.634 38.487 0.026 0.000 1.137 144 N HN 0.780 nan 8.380 nan 0.000 0.498 145 L N 3.577 124.836 121.223 0.060 0.000 3.066 145 L HA 0.268 4.608 4.340 0.000 0.000 0.265 145 L C 0.979 177.864 176.870 0.025 0.000 1.232 145 L CA -0.459 54.445 54.840 0.108 0.000 1.031 145 L CB -0.041 42.108 42.059 0.150 0.000 1.379 145 L HN 0.383 nan 8.230 nan 0.000 0.563 146 R N 0.302 120.786 120.500 -0.027 0.000 2.698 146 R HA 0.197 4.537 4.340 0.000 0.000 0.266 146 R C 0.808 176.831 176.300 -0.461 0.000 1.026 146 R CA 0.568 56.583 56.100 -0.142 0.000 1.102 146 R CB -0.057 30.223 30.300 -0.034 0.000 0.978 146 R HN 0.197 nan 8.270 nan 0.000 0.436 147 G N 1.940 110.322 108.800 -0.698 0.000 2.249 147 G HA2 -0.277 3.683 3.960 0.000 0.000 0.273 147 G HA3 -0.277 3.683 3.960 0.000 0.000 0.273 147 G C -0.115 174.205 174.900 -0.966 0.000 1.036 147 G CA 0.344 44.553 45.100 -1.485 0.000 0.824 147 G HN 0.814 nan 8.290 nan 0.000 0.504 148 N N 0.529 118.979 118.700 -0.417 0.000 2.238 148 N HA 0.166 4.906 4.740 0.000 0.000 0.222 148 N C 0.633 176.085 175.510 -0.097 0.000 1.133 148 N CA 0.420 53.375 53.050 -0.157 0.000 0.854 148 N CB 0.248 38.799 38.487 0.107 0.000 1.041 148 N HN 0.416 nan 8.380 nan 0.000 0.510 149 D N 0.748 121.045 120.400 -0.173 0.000 2.701 149 D HA -0.190 4.450 4.640 0.000 0.000 0.235 149 D C 0.986 177.241 176.300 -0.076 0.000 1.155 149 D CA 0.256 54.190 54.000 -0.110 0.000 0.649 149 D CB -1.140 39.618 40.800 -0.069 0.000 1.050 149 D HN 0.330 nan 8.370 nan 0.000 0.425 150 L N -0.957 120.213 121.223 -0.088 0.000 2.265 150 L HA -0.036 4.304 4.340 0.000 0.000 0.215 150 L C 2.692 179.458 176.870 -0.172 0.000 1.117 150 L CA 1.283 56.058 54.840 -0.109 0.000 0.782 150 L CB -0.401 41.581 42.059 -0.129 0.000 0.914 150 L HN 0.358 nan 8.230 nan 0.000 0.441 151 G N -0.014 108.690 108.800 -0.160 0.000 2.498 151 G HA2 -0.226 3.734 3.960 0.000 0.000 0.219 151 G HA3 -0.226 3.734 3.960 0.000 0.000 0.219 151 G C 1.556 176.384 174.900 -0.121 0.000 1.119 151 G CA 0.240 45.242 45.100 -0.162 0.000 0.766 151 G HN 0.386 nan 8.290 nan 0.000 0.552 152 I N -0.423 120.093 120.570 -0.090 0.000 3.059 152 I HA 0.090 4.260 4.170 0.000 0.000 0.270 152 I C 0.356 176.436 176.117 -0.062 0.000 1.238 152 I CA 0.136 61.399 61.300 -0.061 0.000 1.478 152 I CB 0.099 38.077 38.000 -0.037 0.000 1.097 152 I HN -0.127 nan 8.210 nan 0.000 0.455 153 K N 2.020 122.370 120.400 -0.083 0.000 2.326 153 K HA 0.116 4.436 4.320 0.000 0.000 0.275 153 K C 0.464 177.013 176.600 -0.085 0.000 1.018 153 K CA -0.009 56.232 56.287 -0.076 0.000 0.962 153 K CB 0.727 33.171 32.500 -0.092 0.000 0.953 153 K HN 0.210 nan 8.250 nan 0.000 0.475 154 S N 0.647 116.314 115.700 -0.055 0.000 2.566 154 S HA -0.066 4.404 4.470 0.000 0.000 0.280 154 S C 1.440 176.008 174.600 -0.054 0.000 1.343 154 S CA 0.265 58.437 58.200 -0.045 0.000 1.036 154 S CB 0.571 63.755 63.200 -0.026 0.000 0.866 154 S HN 0.582 nan 8.310 nan 0.000 0.526 155 S N 1.342 117.019 115.700 -0.039 0.000 2.382 155 S HA -0.164 4.306 4.470 0.000 0.000 0.228 155 S C 1.134 175.739 174.600 0.010 0.000 1.027 155 S CA 1.202 59.390 58.200 -0.020 0.000 0.991 155 S CB -0.773 62.432 63.200 0.009 0.000 0.823 155 S HN 0.799 nan 8.310 nan 0.000 0.469 156 D N 1.553 121.955 120.400 0.003 0.000 2.117 156 D HA -0.079 4.561 4.640 0.000 0.000 0.197 156 D C 2.019 178.318 176.300 -0.002 0.000 0.987 156 D CA 1.504 55.509 54.000 0.007 0.000 0.829 156 D CB -0.422 40.380 40.800 0.002 0.000 0.961 156 D HN 0.511 nan 8.370 nan 0.000 0.460 157 E N 0.530 120.720 120.200 -0.017 0.000 2.072 157 E HA -0.041 4.309 4.350 0.000 0.000 0.191 157 E C 2.284 178.850 176.600 -0.057 0.000 0.985 157 E CA 0.371 56.752 56.400 -0.033 0.000 0.801 157 E CB -0.306 29.376 29.700 -0.030 0.000 0.750 157 E HN 0.193 nan 8.360 nan 0.000 0.452 158 L N 0.117 121.306 121.223 -0.057 0.000 2.079 158 L HA -0.197 4.143 4.340 0.000 0.000 0.210 158 L C 2.318 179.266 176.870 0.129 0.000 1.081 158 L CA 1.077 55.892 54.840 -0.041 0.000 0.752 158 L CB -0.325 41.627 42.059 -0.178 0.000 0.896 158 L HN 0.260 nan 8.230 nan 0.000 0.433 159 I N -1.074 119.569 120.570 0.121 0.000 2.315 159 I HA -0.252 3.918 4.170 0.000 0.000 0.248 159 I C 2.551 178.675 176.117 0.012 0.000 1.117 159 I CA 0.780 62.137 61.300 0.095 0.000 1.404 159 I CB -0.232 37.808 38.000 0.067 0.000 1.071 159 I HN 0.321 nan 8.210 nan 0.000 0.419 160 Q N 0.481 120.273 119.800 -0.014 0.000 2.167 160 Q HA -0.091 4.249 4.340 0.000 0.000 0.202 160 Q C 2.282 178.228 176.000 -0.090 0.000 0.970 160 Q CA 1.478 57.257 55.803 -0.041 0.000 0.855 160 Q CB -0.268 28.450 28.738 -0.033 0.000 0.911 160 Q HN 0.566 nan 8.270 nan 0.000 0.438 161 I N 0.310 120.785 120.570 -0.159 0.000 2.226 161 I HA -0.264 3.906 4.170 0.000 0.000 0.245 161 I C 2.202 178.195 176.117 -0.206 0.000 1.100 161 I CA 0.774 61.867 61.300 -0.345 0.000 1.374 161 I CB -0.271 37.340 38.000 -0.648 0.000 1.057 161 I HN 0.142 nan 8.210 nan 0.000 0.413 162 L N 0.575 121.747 121.223 -0.084 0.000 2.079 162 L HA -0.235 4.105 4.340 0.000 0.000 0.210 162 L C 2.797 179.636 176.870 -0.053 0.000 1.081 162 L CA 1.380 56.183 54.840 -0.063 0.000 0.752 162 L CB -0.685 41.310 42.059 -0.107 0.000 0.896 162 L HN 0.269 nan 8.230 nan 0.000 0.433 163 A N -0.252 122.538 122.820 -0.050 0.000 2.076 163 A HA -0.114 4.206 4.320 0.000 0.000 0.220 163 A C 2.306 179.883 177.584 -0.011 0.000 1.160 163 A CA 1.595 53.613 52.037 -0.032 0.000 0.653 163 A CB -0.459 18.524 19.000 -0.028 0.000 0.801 163 A HN 0.435 nan 8.150 nan 0.000 0.455 164 A N -0.753 122.059 122.820 -0.014 0.000 2.218 164 A HA 0.338 4.658 4.320 0.000 0.000 0.209 164 A C 0.676 178.354 177.584 0.156 0.000 1.168 164 A CA -0.165 51.896 52.037 0.040 0.000 0.804 164 A CB -0.148 18.837 19.000 -0.025 0.000 0.834 164 A HN 0.313 nan 8.150 nan 0.000 0.482 165 I N 1.780 122.422 120.570 0.120 0.000 2.587 165 I HA 0.112 4.282 4.170 0.000 0.000 0.284 165 I C -2.292 173.866 176.117 0.070 0.000 1.134 165 I CA -2.415 58.965 61.300 0.133 0.000 1.410 165 I CB -0.440 37.593 38.000 0.055 0.000 1.392 165 I HN 0.017 nan 8.210 nan 0.000 0.545 166 P HA -0.009 nan 4.420 nan 0.000 0.264 166 P C 0.617 177.914 177.300 -0.005 0.000 1.179 166 P CA 0.057 63.169 63.100 0.019 0.000 0.763 166 P CB 0.656 32.346 31.700 -0.016 0.000 0.806 167 A N 3.574 126.391 122.820 -0.005 0.000 2.070 167 A HA -0.221 4.099 4.320 0.000 0.000 0.220 167 A C 1.563 179.131 177.584 -0.027 0.000 1.159 167 A CA 1.918 53.943 52.037 -0.020 0.000 0.656 167 A CB -1.318 17.673 19.000 -0.015 0.000 0.800 167 A HN 0.770 nan 8.150 nan 0.000 0.453 168 N N -0.825 117.859 118.700 -0.026 0.000 2.494 168 N HA 0.088 4.828 4.740 0.000 0.000 0.182 168 N C -0.055 175.427 175.510 -0.047 0.000 1.076 168 N CA 0.457 53.486 53.050 -0.034 0.000 0.908 168 N CB -0.225 38.240 38.487 -0.037 0.000 0.967 168 N HN 0.144 nan 8.380 nan 0.000 0.449 169 V N 2.552 122.437 119.914 -0.048 0.000 2.439 169 V HA 0.037 4.157 4.120 0.000 0.000 0.271 169 V C 0.511 176.582 176.094 -0.040 0.000 1.040 169 V CA -0.268 62.001 62.300 -0.052 0.000 1.002 169 V CB 0.521 32.311 31.823 -0.055 0.000 1.000 169 V HN 0.534 nan 8.190 nan 0.000 0.477 170 N N 2.273 120.952 118.700 -0.036 0.000 2.220 170 N HA 0.053 4.793 4.740 0.000 0.000 0.195 170 N C 0.308 175.809 175.510 -0.015 0.000 1.123 170 N CA 0.021 53.058 53.050 -0.023 0.000 0.874 170 N CB 0.806 39.281 38.487 -0.020 0.000 0.995 170 N HN 0.458 nan 8.380 nan 0.000 0.498 171 S N 0.290 115.976 115.700 -0.024 0.000 2.659 171 S HA 0.575 5.045 4.470 0.000 0.000 0.312 171 S C -1.805 172.779 174.600 -0.027 0.000 1.114 171 S CA -0.773 57.413 58.200 -0.023 0.000 1.063 171 S CB 0.229 63.413 63.200 -0.026 0.000 0.996 171 S HN 0.253 nan 8.310 nan 0.000 0.478 172 L N 5.559 126.770 121.223 -0.020 0.000 2.325 172 L HA 0.637 4.977 4.340 0.000 0.000 0.281 172 L C -0.715 176.148 176.870 -0.011 0.000 1.004 172 L CA -0.279 54.553 54.840 -0.014 0.000 0.823 172 L CB 1.630 43.685 42.059 -0.006 0.000 1.236 172 L HN 0.640 nan 8.230 nan 0.000 0.415 173 N N 5.360 124.055 118.700 -0.008 0.000 2.457 173 N HA 0.316 5.056 4.740 0.000 0.000 0.250 173 N C -0.323 175.194 175.510 0.012 0.000 0.982 173 N CA -0.210 52.835 53.050 -0.008 0.000 0.941 173 N CB 1.004 39.482 38.487 -0.015 0.000 1.120 173 N HN 0.758 nan 8.380 nan 0.000 0.505 174 L N 2.449 123.684 121.223 0.020 0.000 2.818 174 L HA 0.298 4.638 4.340 0.000 0.000 0.243 174 L C 1.205 178.076 176.870 0.003 0.000 1.185 174 L CA -0.335 54.524 54.840 0.032 0.000 0.988 174 L CB -0.035 42.079 42.059 0.091 0.000 1.292 174 L HN 0.346 nan 8.230 nan 0.000 0.519 175 R N 1.446 121.941 120.500 -0.007 0.000 2.638 175 R HA 0.080 4.420 4.340 0.000 0.000 0.268 175 R C 0.871 177.147 176.300 -0.040 0.000 1.006 175 R CA 1.115 57.210 56.100 -0.009 0.000 1.088 175 R CB 0.321 30.624 30.300 0.005 0.000 0.950 175 R HN 0.340 nan 8.270 nan 0.000 0.419 176 G N 3.549 112.335 108.800 -0.024 0.000 2.314 176 G HA2 -0.264 3.696 3.960 0.000 0.000 0.292 176 G HA3 -0.264 3.696 3.960 0.000 0.000 0.292 176 G C -0.010 174.804 174.900 -0.144 0.000 1.059 176 G CA 0.388 45.458 45.100 -0.049 0.000 0.982 176 G HN 0.808 nan 8.290 nan 0.000 0.505 177 N N 0.804 119.439 118.700 -0.107 0.000 2.235 177 N HA 0.056 4.796 4.740 0.000 0.000 0.231 177 N C 0.858 176.306 175.510 -0.104 0.000 1.177 177 N CA -0.065 52.907 53.050 -0.131 0.000 0.874 177 N CB 0.062 38.481 38.487 -0.115 0.000 1.097 177 N HN 0.437 nan 8.380 nan 0.000 0.518 178 N N 1.034 119.690 118.700 -0.072 0.000 2.710 178 N HA -0.198 4.542 4.740 0.000 0.000 0.249 178 N C 1.022 176.490 175.510 -0.070 0.000 1.059 178 N CA 0.317 53.334 53.050 -0.055 0.000 0.720 178 N CB -1.429 37.027 38.487 -0.051 0.000 0.983 178 N HN 0.430 nan 8.380 nan 0.000 0.544 179 L N -0.596 120.583 121.223 -0.073 0.000 2.191 179 L HA -0.115 4.225 4.340 0.000 0.000 0.212 179 L C 2.208 179.035 176.870 -0.070 0.000 1.103 179 L CA 1.587 56.367 54.840 -0.100 0.000 0.769 179 L CB -0.201 41.812 42.059 -0.076 0.000 0.908 179 L HN 0.376 nan 8.230 nan 0.000 0.438 180 A N -1.267 121.528 122.820 -0.041 0.000 2.235 180 A HA -0.023 4.298 4.320 0.000 0.000 0.208 180 A C 2.293 179.854 177.584 -0.038 0.000 1.172 180 A CA 0.730 52.747 52.037 -0.033 0.000 0.786 180 A CB -0.280 18.706 19.000 -0.024 0.000 0.804 180 A HN 0.310 nan 8.150 nan 0.000 0.479 181 S N 0.323 115.995 115.700 -0.047 0.000 2.399 181 S HA -0.054 4.417 4.470 0.000 0.000 0.231 181 S C 0.989 175.561 174.600 -0.046 0.000 1.022 181 S CA 0.792 58.965 58.200 -0.045 0.000 0.983 181 S CB -0.043 63.126 63.200 -0.051 0.000 0.803 181 S HN 0.613 nan 8.310 nan 0.000 0.480 182 K N 2.940 123.305 120.400 -0.057 0.000 2.154 182 K HA 0.156 4.476 4.320 0.000 0.000 0.264 182 K C 0.267 176.850 176.600 -0.029 0.000 1.008 182 K CA -0.351 55.906 56.287 -0.050 0.000 0.937 182 K CB 0.331 32.787 32.500 -0.073 0.000 1.002 182 K HN 0.473 nan 8.250 nan 0.000 0.469 183 N N 0.060 118.750 118.700 -0.018 0.000 2.399 183 N HA -0.057 4.683 4.740 0.000 0.000 0.250 183 N C 1.021 176.538 175.510 0.012 0.000 1.272 183 N CA -0.548 52.498 53.050 -0.008 0.000 0.928 183 N CB 0.773 39.256 38.487 -0.007 0.000 1.158 183 N HN 0.616 nan 8.380 nan 0.000 0.463 184 C N 1.099 120.410 119.300 0.018 0.000 2.398 184 C HA -0.180 4.280 4.460 0.000 0.000 0.276 184 C C 2.959 178.022 174.990 0.122 0.000 1.222 184 C CA 1.543 60.595 59.018 0.058 0.000 1.746 184 C CB -1.751 26.017 27.740 0.046 0.000 2.039 184 C HN 0.850 nan 8.230 nan 0.000 0.470 185 A N -0.081 122.798 122.820 0.099 0.000 1.902 185 A HA -0.169 4.151 4.320 0.000 0.000 0.217 185 A C 2.035 179.693 177.584 0.124 0.000 1.181 185 A CA 1.907 54.030 52.037 0.144 0.000 0.623 185 A CB -0.762 18.281 19.000 0.072 0.000 0.818 185 A HN 0.799 nan 8.150 nan 0.000 0.443 186 E N -0.849 119.396 120.200 0.075 0.000 2.051 186 E HA -0.187 4.163 4.350 0.000 0.000 0.192 186 E C 1.925 178.581 176.600 0.093 0.000 0.991 186 E CA 1.221 57.659 56.400 0.063 0.000 0.799 186 E CB -0.235 29.478 29.700 0.021 0.000 0.748 186 E HN 0.452 nan 8.360 nan 0.000 0.449 187 L N 0.813 122.085 121.223 0.082 0.000 2.093 187 L HA -0.063 4.278 4.340 0.000 0.000 0.208 187 L C 2.145 179.105 176.870 0.150 0.000 1.085 187 L CA 1.782 56.690 54.840 0.113 0.000 0.755 187 L CB -0.680 41.416 42.059 0.061 0.000 0.904 187 L HN 0.031 nan 8.230 nan 0.000 0.435 188 A N -0.741 122.140 122.820 0.103 0.000 1.902 188 A HA -0.220 4.100 4.320 0.000 0.000 0.217 188 A C 2.328 179.921 177.584 0.016 0.000 1.181 188 A CA 1.812 53.858 52.037 0.014 0.000 0.623 188 A CB -0.434 18.539 19.000 -0.045 0.000 0.818 188 A HN 0.472 nan 8.150 nan 0.000 0.443 189 K N -1.537 118.910 120.400 0.078 0.000 2.057 189 K HA -0.099 4.221 4.320 0.000 0.000 0.206 189 K C 1.778 178.425 176.600 0.078 0.000 1.050 189 K CA 1.433 57.760 56.287 0.066 0.000 0.935 189 K CB -0.352 32.197 32.500 0.082 0.000 0.715 189 K HN 0.496 nan 8.250 nan 0.000 0.439 190 F N 1.881 121.820 119.950 -0.018 0.000 2.069 190 F HA -0.245 4.282 4.527 0.000 0.000 0.298 190 F C 1.798 177.583 175.800 -0.026 0.000 1.113 190 F CA 1.323 59.308 58.000 -0.026 0.000 1.214 190 F CB -0.377 38.606 39.000 -0.028 0.000 0.978 190 F HN -0.133 nan 8.300 nan 0.000 0.474 191 L N 0.697 121.843 121.223 -0.128 0.000 2.083 191 L HA -0.094 4.246 4.340 0.000 0.000 0.209 191 L C 2.687 179.433 176.870 -0.207 0.000 1.083 191 L CA 1.831 56.533 54.840 -0.229 0.000 0.752 191 L CB -1.798 40.238 42.059 -0.038 0.000 0.899 191 L HN 0.298 nan 8.230 nan 0.000 0.433 192 A N -1.950 120.789 122.820 -0.135 0.000 2.070 192 A HA -0.129 4.191 4.320 0.000 0.000 0.220 192 A C 2.245 179.767 177.584 -0.103 0.000 1.159 192 A CA 1.709 53.681 52.037 -0.108 0.000 0.656 192 A CB -0.460 18.496 19.000 -0.074 0.000 0.800 192 A HN 0.427 nan 8.150 nan 0.000 0.453 193 S N 0.021 115.629 115.700 -0.152 0.000 2.605 193 S HA 0.233 4.703 4.470 0.000 0.000 0.217 193 S C 0.433 174.929 174.600 -0.173 0.000 0.958 193 S CA -0.483 57.635 58.200 -0.136 0.000 0.919 193 S CB -0.165 62.963 63.200 -0.119 0.000 0.780 193 S HN 0.401 nan 8.310 nan 0.000 0.507 194 I N 3.991 124.431 120.570 -0.216 0.000 2.828 194 I HA 0.049 4.219 4.170 0.000 0.000 0.292 194 I C -2.347 173.783 176.117 0.022 0.000 1.206 194 I CA -2.010 59.197 61.300 -0.155 0.000 1.420 194 I CB -0.560 37.354 38.000 -0.143 0.000 1.368 194 I HN -0.042 nan 8.210 nan 0.000 0.556 195 P HA 0.013 nan 4.420 nan 0.000 0.266 195 P C 0.535 177.744 177.300 -0.151 0.000 1.195 195 P CA -0.015 63.050 63.100 -0.058 0.000 0.768 195 P CB 0.653 32.315 31.700 -0.063 0.000 0.838 196 A N 2.447 125.040 122.820 -0.377 0.000 2.084 196 A HA -0.201 4.119 4.320 0.000 0.000 0.221 196 A C 2.318 179.560 177.584 -0.570 0.000 1.161 196 A CA 2.183 53.706 52.037 -0.856 0.000 0.653 196 A CB -1.298 17.427 19.000 -0.458 0.000 0.802 196 A HN 0.531 nan 8.150 nan 0.000 0.457 197 S N -1.044 114.504 115.700 -0.254 0.000 2.461 197 S HA 0.059 4.529 4.470 0.000 0.000 0.228 197 S C 0.607 175.174 174.600 -0.055 0.000 1.005 197 S CA 0.429 58.553 58.200 -0.127 0.000 0.942 197 S CB -0.312 62.838 63.200 -0.083 0.000 0.776 197 S HN 0.217 nan 8.310 nan 0.000 0.514 198 V N 3.162 123.071 119.914 -0.009 0.000 2.408 198 V HA 0.221 4.341 4.120 0.000 0.000 0.267 198 V C 1.287 177.455 176.094 0.124 0.000 1.047 198 V CA 0.485 62.813 62.300 0.047 0.000 0.937 198 V CB 0.776 32.622 31.823 0.038 0.000 0.999 198 V HN 0.586 nan 8.190 nan 0.000 0.472 199 T N -0.031 114.562 114.554 0.065 0.000 2.990 199 T HA 0.171 4.521 4.350 0.000 0.000 0.250 199 T C 0.677 175.393 174.700 0.027 0.000 1.041 199 T CA -0.062 62.076 62.100 0.063 0.000 1.010 199 T CB 0.348 69.241 68.868 0.043 0.000 1.003 199 T HN 0.452 nan 8.240 nan 0.000 0.499 200 S N 1.427 117.137 115.700 0.016 0.000 2.502 200 S HA 0.768 5.238 4.470 0.000 0.000 0.304 200 S C -1.445 173.151 174.600 -0.007 0.000 1.097 200 S CA -0.741 57.463 58.200 0.008 0.000 1.045 200 S CB 1.853 65.058 63.200 0.009 0.000 1.019 200 S HN 0.396 nan 8.310 nan 0.000 0.481 201 L N 3.131 124.346 121.223 -0.013 0.000 2.410 201 L HA 0.605 4.945 4.340 0.000 0.000 0.270 201 L C -1.483 175.368 176.870 -0.031 0.000 0.983 201 L CA -0.317 54.511 54.840 -0.020 0.000 0.822 201 L CB 1.861 43.908 42.059 -0.021 0.000 1.285 201 L HN 0.511 nan 8.230 nan 0.000 0.409 202 D N 4.913 125.290 120.400 -0.037 0.000 2.392 202 D HA 0.320 4.961 4.640 0.000 0.000 0.228 202 D C -0.077 176.218 176.300 -0.009 0.000 1.074 202 D CA -0.073 53.894 54.000 -0.055 0.000 0.838 202 D CB 1.113 41.862 40.800 -0.084 0.000 1.067 202 D HN 0.665 nan 8.370 nan 0.000 0.511 203 L N 2.829 124.057 121.223 0.007 0.000 2.965 203 L HA 0.121 4.462 4.340 0.000 0.000 0.254 203 L C 1.030 177.923 176.870 0.039 0.000 1.220 203 L CA -0.378 54.487 54.840 0.042 0.000 1.023 203 L CB 0.066 42.173 42.059 0.080 0.000 1.355 203 L HN 0.265 nan 8.230 nan 0.000 0.545 204 S N 0.379 116.088 115.700 0.015 0.000 2.576 204 S HA 0.361 4.831 4.470 0.000 0.000 0.272 204 S C 1.253 175.872 174.600 0.033 0.000 1.352 204 S CA 0.015 58.230 58.200 0.024 0.000 1.021 204 S CB 1.241 64.444 63.200 0.005 0.000 0.887 204 S HN 0.473 nan 8.310 nan 0.000 0.542 205 A N 1.432 124.278 122.820 0.044 0.000 2.745 205 A HA -0.168 4.152 4.320 0.000 0.000 0.296 205 A C 0.685 178.289 177.584 0.033 0.000 1.500 205 A CA 0.817 52.881 52.037 0.046 0.000 0.766 205 A CB -2.439 16.596 19.000 0.058 0.000 1.030 205 A HN 0.825 nan 8.150 nan 0.000 0.489 206 N N -0.464 118.255 118.700 0.031 0.000 2.282 206 N HA 0.369 5.109 4.740 0.000 0.000 0.240 206 N C 0.620 176.138 175.510 0.013 0.000 1.182 206 N CA 0.414 53.473 53.050 0.016 0.000 0.874 206 N CB 0.170 38.670 38.487 0.021 0.000 1.126 206 N HN 0.814 nan 8.380 nan 0.000 0.516 207 L N 0.111 121.346 121.223 0.020 0.000 4.179 207 L HA -0.281 4.059 4.340 0.000 0.000 0.418 207 L C 1.210 178.081 176.870 0.002 0.000 1.168 207 L CA 0.151 54.998 54.840 0.011 0.000 0.972 207 L CB -1.923 40.136 42.059 0.001 0.000 2.005 207 L HN 0.246 nan 8.230 nan 0.000 0.935 208 L N -0.224 121.008 121.223 0.015 0.000 2.261 208 L HA -0.137 4.203 4.340 0.000 0.000 0.216 208 L C 2.469 179.314 176.870 -0.042 0.000 1.114 208 L CA 1.627 56.468 54.840 0.001 0.000 0.777 208 L CB -0.555 41.538 42.059 0.057 0.000 0.910 208 L HN 0.592 nan 8.230 nan 0.000 0.440 209 G N -0.355 108.433 108.800 -0.020 0.000 2.559 209 G HA2 -0.150 3.810 3.960 0.000 0.000 0.216 209 G HA3 -0.150 3.810 3.960 0.000 0.000 0.216 209 G C 1.370 176.235 174.900 -0.057 0.000 1.126 209 G CA 0.075 45.150 45.100 -0.042 0.000 0.778 209 G HN 0.168 nan 8.290 nan 0.000 0.543 210 L N -0.106 121.088 121.223 -0.049 0.000 2.478 210 L HA 0.222 4.563 4.340 0.000 0.000 0.223 210 L C 1.216 178.045 176.870 -0.069 0.000 1.140 210 L CA 0.613 55.421 54.840 -0.053 0.000 0.842 210 L CB -0.162 41.874 42.059 -0.038 0.000 0.953 210 L HN -0.047 nan 8.230 nan 0.000 0.452 211 K N 0.041 120.383 120.400 -0.097 0.000 2.126 211 K HA 0.288 4.608 4.320 0.000 0.000 0.257 211 K C 0.638 177.154 176.600 -0.139 0.000 1.007 211 K CA -0.111 56.110 56.287 -0.109 0.000 0.928 211 K CB 0.969 33.393 32.500 -0.127 0.000 1.013 211 K HN 0.127 nan 8.250 nan 0.000 0.473 212 S N 0.561 116.210 115.700 -0.085 0.000 2.600 212 S HA 0.087 4.557 4.470 0.000 0.000 0.265 212 S C 1.093 175.645 174.600 -0.080 0.000 1.325 212 S CA -0.101 58.080 58.200 -0.032 0.000 1.002 212 S CB 0.183 63.395 63.200 0.020 0.000 0.921 212 S HN 0.500 nan 8.310 nan 0.000 0.554 213 Y N 1.121 121.416 120.300 -0.009 0.000 2.293 213 Y HA 0.040 4.590 4.550 0.000 0.000 0.291 213 Y C 2.742 178.621 175.900 -0.035 0.000 1.137 213 Y CA 1.430 59.519 58.100 -0.020 0.000 1.202 213 Y CB -0.788 37.678 38.460 0.010 0.000 0.990 213 Y HN 0.862 nan 8.280 nan 0.000 0.537 214 A N 0.011 122.903 122.820 0.120 0.000 1.933 214 A HA -0.206 4.114 4.320 0.000 0.000 0.218 214 A C 2.031 179.630 177.584 0.024 0.000 1.175 214 A CA 1.790 53.864 52.037 0.062 0.000 0.628 214 A CB -0.534 18.490 19.000 0.039 0.000 0.814 214 A HN 0.487 nan 8.150 nan 0.000 0.444 215 E N -0.224 119.969 120.200 -0.012 0.000 2.031 215 E HA -0.152 4.198 4.350 0.000 0.000 0.193 215 E C 1.970 178.515 176.600 -0.091 0.000 0.994 215 E CA 1.203 57.587 56.400 -0.026 0.000 0.800 215 E CB -0.271 29.398 29.700 -0.051 0.000 0.752 215 E HN 0.611 nan 8.360 nan 0.000 0.447 216 L N 0.487 121.568 121.223 -0.235 0.000 2.042 216 L HA -0.241 4.099 4.340 0.000 0.000 0.210 216 L C 2.584 179.088 176.870 -0.610 0.000 1.076 216 L CA 1.040 55.536 54.840 -0.573 0.000 0.749 216 L CB -0.525 41.132 42.059 -0.670 0.000 0.893 216 L HN 0.187 nan 8.230 nan 0.000 0.432 217 A N -0.631 122.066 122.820 -0.205 0.000 1.883 217 A HA -0.316 4.004 4.320 0.000 0.000 0.217 217 A C 2.188 179.799 177.584 0.046 0.000 1.186 217 A CA 1.939 53.971 52.037 -0.009 0.000 0.624 217 A CB -1.003 18.047 19.000 0.083 0.000 0.822 217 A HN 0.471 nan 8.150 nan 0.000 0.444 218 Y N 0.335 120.594 120.300 -0.068 0.000 2.181 218 Y HA -0.153 4.397 4.550 0.000 0.000 0.288 218 Y C 2.031 177.915 175.900 -0.025 0.000 1.146 218 Y CA 1.484 59.567 58.100 -0.029 0.000 1.164 218 Y CB -0.271 38.171 38.460 -0.029 0.000 0.982 218 Y HN 0.288 nan 8.280 nan 0.000 0.515 219 I N -1.243 119.273 120.570 -0.090 0.000 2.142 219 I HA -0.345 3.825 4.170 0.000 0.000 0.240 219 I C 2.002 178.118 176.117 -0.003 0.000 1.078 219 I CA 1.285 62.513 61.300 -0.121 0.000 1.343 219 I CB -0.598 37.311 38.000 -0.150 0.000 1.046 219 I HN 0.086 nan 8.210 nan 0.000 0.405 220 F N 1.459 121.404 119.950 -0.009 0.000 2.095 220 F HA -0.248 4.279 4.527 0.000 0.000 0.298 220 F C 3.034 178.820 175.800 -0.023 0.000 1.104 220 F CA 1.478 59.479 58.000 0.003 0.000 1.232 220 F CB -1.762 37.264 39.000 0.044 0.000 0.987 220 F HN 0.185 nan 8.300 nan 0.000 0.475 221 S N -1.286 114.495 115.700 0.136 0.000 2.442 221 S HA -0.136 4.334 4.470 0.000 0.000 0.236 221 S C 1.976 176.559 174.600 -0.029 0.000 1.007 221 S CA 1.224 59.455 58.200 0.051 0.000 0.965 221 S CB -0.795 62.421 63.200 0.026 0.000 0.773 221 S HN 0.254 nan 8.310 nan 0.000 0.504 222 S N 1.345 116.968 115.700 -0.129 0.000 2.481 222 S HA 0.269 4.739 4.470 0.000 0.000 0.231 222 S C 0.675 175.223 174.600 -0.087 0.000 0.996 222 S CA 0.084 58.186 58.200 -0.162 0.000 0.942 222 S CB -0.520 62.523 63.200 -0.262 0.000 0.768 222 S HN 0.535 nan 8.310 nan 0.000 0.520 223 I N 3.511 124.063 120.570 -0.029 0.000 2.662 223 I HA 0.074 4.244 4.170 0.000 0.000 0.285 223 I C -2.262 173.784 176.117 -0.120 0.000 1.161 223 I CA -1.840 59.424 61.300 -0.060 0.000 1.415 223 I CB 0.098 38.093 38.000 -0.007 0.000 1.385 223 I HN -0.026 nan 8.210 nan 0.000 0.552 224 P HA -0.018 nan 4.420 nan 0.000 0.270 224 P C 0.412 177.411 177.300 -0.500 0.000 1.227 224 P CA -0.127 62.744 63.100 -0.381 0.000 0.788 224 P CB 0.485 31.856 31.700 -0.548 0.000 0.926 225 N N 1.481 119.866 118.700 -0.525 0.000 2.205 225 N HA -0.260 4.480 4.740 0.000 0.000 0.186 225 N C 1.336 176.653 175.510 -0.321 0.000 1.015 225 N CA 1.912 54.575 53.050 -0.645 0.000 0.862 225 N CB -0.770 37.402 38.487 -0.525 0.000 0.986 225 N HN 0.582 nan 8.380 nan 0.000 0.429 226 H N -1.711 117.271 119.070 -0.147 0.000 2.547 226 H HA 0.157 4.713 4.556 0.000 0.000 0.272 226 H C 0.534 175.829 175.328 -0.055 0.000 0.989 226 H CA 0.403 56.399 56.048 -0.086 0.000 1.214 226 H CB -0.445 29.272 29.762 -0.076 0.000 1.389 226 H HN 0.118 nan 8.280 nan 0.000 0.577 227 V N 2.573 122.347 119.914 -0.235 0.000 2.353 227 V HA 0.204 4.324 4.120 0.000 0.000 0.264 227 V C 0.964 177.031 176.094 -0.046 0.000 1.049 227 V CA -0.262 61.981 62.300 -0.095 0.000 0.896 227 V CB 0.668 32.416 31.823 -0.126 0.000 1.025 227 V HN 0.437 nan 8.190 nan 0.000 0.475 228 V N 3.023 122.932 119.914 -0.010 0.000 3.578 228 V HA 0.478 4.598 4.120 0.000 0.000 0.290 228 V C 0.752 176.836 176.094 -0.017 0.000 1.376 228 V CA 0.763 63.061 62.300 -0.003 0.000 1.083 228 V CB -0.002 31.825 31.823 0.007 0.000 0.911 228 V HN 0.801 nan 8.190 nan 0.000 0.433 229 S N 0.815 116.512 115.700 -0.005 0.000 2.594 229 S HA 0.793 5.263 4.470 0.000 0.000 0.296 229 S C -1.413 173.205 174.600 0.031 0.000 1.124 229 S CA -0.485 57.727 58.200 0.021 0.000 1.011 229 S CB 1.664 64.903 63.200 0.065 0.000 1.016 229 S HN 0.469 nan 8.310 nan 0.000 0.485 230 L N 5.170 126.417 121.223 0.041 0.000 2.438 230 L HA 0.626 4.966 4.340 0.000 0.000 0.270 230 L C -1.105 175.819 176.870 0.090 0.000 0.972 230 L CA -0.330 54.518 54.840 0.014 0.000 0.831 230 L CB 2.013 44.031 42.059 -0.068 0.000 1.273 230 L HN 0.686 nan 8.230 nan 0.000 0.405 231 N N 5.170 123.888 118.700 0.031 0.000 2.425 231 N HA 0.373 5.113 4.740 0.000 0.000 0.268 231 N C -0.276 175.239 175.510 0.008 0.000 0.991 231 N CA -0.176 52.878 53.050 0.008 0.000 0.931 231 N CB 1.239 39.578 38.487 -0.247 0.000 1.130 231 N HN 0.826 nan 8.380 nan 0.000 0.493 232 L N 1.771 123.017 121.223 0.039 0.000 2.906 232 L HA 0.314 4.654 4.340 0.000 0.000 0.255 232 L C 0.294 177.205 176.870 0.069 0.000 1.166 232 L CA -0.357 54.509 54.840 0.044 0.000 0.977 232 L CB 0.310 42.376 42.059 0.012 0.000 1.313 232 L HN 0.438 nan 8.230 nan 0.000 0.549 233 C N 0.759 120.099 119.300 0.066 0.000 2.741 233 C HA 0.029 4.489 4.460 0.000 0.000 0.403 233 C C 1.733 176.763 174.990 0.065 0.000 1.282 233 C CA -0.535 58.527 59.018 0.073 0.000 2.053 233 C CB 0.048 27.831 27.740 0.071 0.000 2.731 233 C HN 0.460 nan 8.230 nan 0.000 0.680 234 L N 1.450 122.715 121.223 0.070 0.000 3.660 234 L HA -0.247 4.093 4.340 0.000 0.000 0.440 234 L C 0.489 177.396 176.870 0.063 0.000 1.262 234 L CA 0.562 55.441 54.840 0.065 0.000 0.837 234 L CB -1.780 40.316 42.059 0.061 0.000 1.689 234 L HN 0.849 nan 8.230 nan 0.000 0.890 235 N N -1.331 117.410 118.700 0.070 0.000 2.204 235 N HA 0.251 4.991 4.740 0.000 0.000 0.219 235 N C 0.638 176.184 175.510 0.059 0.000 1.151 235 N CA 0.186 53.275 53.050 0.066 0.000 0.867 235 N CB 0.473 39.010 38.487 0.084 0.000 1.043 235 N HN 0.485 nan 8.380 nan 0.000 0.516 236 C N 1.275 120.615 119.300 0.066 0.000 4.300 236 C HA -0.172 4.288 4.460 0.000 0.000 0.304 236 C C 0.091 175.133 174.990 0.086 0.000 1.367 236 C CA -0.600 58.460 59.018 0.070 0.000 2.032 236 C CB -2.675 25.098 27.740 0.054 0.000 1.285 236 C HN 0.346 nan 8.230 nan 0.000 0.737 237 L N 1.925 123.205 121.223 0.096 0.000 2.534 237 L HA 0.264 4.604 4.340 0.000 0.000 0.271 237 L C 0.941 177.917 176.870 0.177 0.000 1.178 237 L CA 1.196 56.108 54.840 0.119 0.000 0.907 237 L CB 0.008 42.154 42.059 0.145 0.000 1.164 237 L HN 0.575 nan 8.230 nan 0.000 0.482 238 H N 3.742 122.878 119.070 0.109 0.000 2.533 238 H HA 0.351 4.907 4.556 0.000 0.000 0.343 238 H C 0.577 176.021 175.328 0.193 0.000 1.160 238 H CA -0.151 55.969 56.048 0.120 0.000 1.218 238 H CB 1.639 31.449 29.762 0.081 0.000 1.566 238 H HN 0.699 nan 8.280 nan 0.000 0.522 239 G N 4.395 112.719 108.800 -0.794 0.000 2.357 239 G HA2 -0.198 3.763 3.960 0.000 0.000 0.282 239 G HA3 -0.198 3.763 3.960 0.000 0.000 0.282 239 G C -2.270 172.529 174.900 -0.168 0.000 0.910 239 G CA -0.142 44.622 45.100 -0.560 0.000 1.267 239 G HN 0.546 nan 8.290 nan 0.000 0.476 240 P HA 0.178 nan 4.420 nan 0.000 0.232 240 P C 0.884 178.082 177.300 -0.170 0.000 1.738 240 P CA 0.172 63.218 63.100 -0.089 0.000 0.948 240 P CB -0.290 31.414 31.700 0.007 0.000 1.943 241 S N 0.481 116.050 115.700 -0.218 0.000 2.576 241 S HA 0.013 4.483 4.470 0.000 0.000 0.272 241 S C 1.186 175.675 174.600 -0.184 0.000 1.352 241 S CA -0.521 57.576 58.200 -0.171 0.000 1.021 241 S CB 0.393 63.504 63.200 -0.148 0.000 0.887 241 S HN 0.042 nan 8.310 nan 0.000 0.542 242 L N 0.817 121.965 121.223 -0.126 0.000 2.191 242 L HA 0.008 4.348 4.340 0.000 0.000 0.212 242 L C 2.392 179.191 176.870 -0.118 0.000 1.103 242 L CA 1.737 56.511 54.840 -0.108 0.000 0.769 242 L CB -1.236 40.778 42.059 -0.075 0.000 0.908 242 L HN 0.742 nan 8.230 nan 0.000 0.438 243 E N -0.740 119.386 120.200 -0.123 0.000 2.086 243 E HA -0.095 4.255 4.350 0.000 0.000 0.190 243 E C 1.919 178.423 176.600 -0.160 0.000 0.975 243 E CA 0.787 57.121 56.400 -0.110 0.000 0.813 243 E CB -0.328 29.325 29.700 -0.079 0.000 0.768 243 E HN 0.626 nan 8.360 nan 0.000 0.457 244 N N 0.719 119.253 118.700 -0.277 0.000 2.007 244 N HA -0.182 4.558 4.740 0.000 0.000 0.197 244 N C 1.675 176.906 175.510 -0.464 0.000 1.050 244 N CA 0.873 53.602 53.050 -0.536 0.000 0.856 244 N CB -0.098 37.721 38.487 -1.112 0.000 1.050 244 N HN -0.002 nan 8.380 nan 0.000 0.423 245 L N 1.808 122.793 121.223 -0.396 0.000 2.129 245 L HA -0.224 4.116 4.340 0.000 0.000 0.212 245 L C 2.779 179.605 176.870 -0.074 0.000 1.087 245 L CA 1.734 56.479 54.840 -0.158 0.000 0.757 245 L CB -1.442 40.545 42.059 -0.121 0.000 0.896 245 L HN 0.284 nan 8.230 nan 0.000 0.434 246 K N -0.292 120.054 120.400 -0.090 0.000 2.097 246 K HA -0.104 4.216 4.320 0.000 0.000 0.206 246 K C 2.098 178.688 176.600 -0.017 0.000 1.049 246 K CA 1.675 57.930 56.287 -0.053 0.000 0.933 246 K CB -1.099 31.368 32.500 -0.055 0.000 0.717 246 K HN 0.443 nan 8.250 nan 0.000 0.442 247 L N 0.121 121.342 121.223 -0.003 0.000 2.265 247 L HA -0.045 4.295 4.340 0.000 0.000 0.215 247 L C 2.219 179.139 176.870 0.083 0.000 1.117 247 L CA 0.756 55.622 54.840 0.044 0.000 0.782 247 L CB -0.320 41.781 42.059 0.069 0.000 0.914 247 L HN 0.277 nan 8.230 nan 0.000 0.441 248 L N -0.395 120.892 121.223 0.108 0.000 2.599 248 L HA 0.010 4.350 4.340 0.000 0.000 0.230 248 L C 1.114 178.039 176.870 0.092 0.000 1.141 248 L CA -0.052 54.887 54.840 0.165 0.000 0.877 248 L CB -0.486 41.730 42.059 0.262 0.000 1.009 248 L HN 0.115 nan 8.230 nan 0.000 0.447 249 K N 1.593 122.013 120.400 0.033 0.000 2.491 249 K HA -0.150 4.170 4.320 0.000 0.000 0.279 249 K C 0.198 176.799 176.600 0.001 0.000 1.026 249 K CA 0.504 56.785 56.287 -0.010 0.000 1.070 249 K CB 0.210 32.700 32.500 -0.018 0.000 0.887 249 K HN 0.132 nan 8.250 nan 0.000 0.481 250 D N 1.328 121.711 120.400 -0.028 0.000 2.946 250 D HA -0.205 4.435 4.640 0.000 0.000 0.202 250 D C 0.912 177.204 176.300 -0.012 0.000 1.068 250 D CA 1.738 55.718 54.000 -0.033 0.000 1.011 250 D CB -1.166 39.616 40.800 -0.031 0.000 1.105 250 D HN 0.701 nan 8.370 nan 0.000 0.425 251 S N -0.286 115.449 115.700 0.059 0.000 2.474 251 S HA -0.036 4.434 4.470 0.000 0.000 0.235 251 S C 1.465 176.135 174.600 0.116 0.000 0.997 251 S CA 0.539 58.816 58.200 0.128 0.000 0.949 251 S CB 0.020 63.377 63.200 0.261 0.000 0.766 251 S HN 0.462 nan 8.310 nan 0.000 0.517 252 L N 1.530 122.789 121.223 0.060 0.000 3.186 252 L HA 0.356 4.696 4.340 0.000 0.000 0.292 252 L C 1.621 178.484 176.870 -0.012 0.000 1.303 252 L CA -0.395 54.465 54.840 0.034 0.000 0.940 252 L CB 0.530 42.623 42.059 0.057 0.000 1.358 252 L HN 0.232 nan 8.230 nan 0.000 0.581 253 K N -0.875 119.422 120.400 -0.172 0.000 2.365 253 K HA -0.096 4.224 4.320 0.000 0.000 0.199 253 K C 0.918 177.377 176.600 -0.236 0.000 1.045 253 K CA 1.118 57.275 56.287 -0.218 0.000 0.962 253 K CB -0.014 32.314 32.500 -0.286 0.000 0.759 253 K HN 0.456 nan 8.250 nan 0.000 0.469 254 H N 0.399 119.476 119.070 0.012 0.000 2.551 254 H HA 0.136 4.692 4.556 0.000 0.000 0.266 254 H C 0.255 175.572 175.328 -0.018 0.000 0.964 254 H CA -0.327 55.716 56.048 -0.008 0.000 1.180 254 H CB 0.071 29.814 29.762 -0.032 0.000 1.408 254 H HN 0.021 nan 8.280 nan 0.000 0.563 255 L N 1.932 123.188 121.223 0.056 0.000 2.453 255 L HA -0.025 4.315 4.340 0.000 0.000 0.272 255 L C 1.416 178.273 176.870 -0.021 0.000 1.182 255 L CA 0.776 55.613 54.840 -0.006 0.000 0.858 255 L CB 0.924 42.941 42.059 -0.071 0.000 1.120 255 L HN 0.162 nan 8.230 nan 0.000 0.474 256 Q N 0.666 120.442 119.800 -0.041 0.000 2.390 256 Q HA 0.171 4.511 4.340 0.000 0.000 0.216 256 Q C -0.225 175.709 176.000 -0.110 0.000 0.916 256 Q CA 0.510 56.282 55.803 -0.053 0.000 0.911 256 Q CB 0.593 29.313 28.738 -0.030 0.000 1.035 256 Q HN 0.687 nan 8.270 nan 0.000 0.541 257 T N 0.481 114.956 114.554 -0.132 0.000 2.841 257 T HA 0.553 4.903 4.350 0.000 0.000 0.283 257 T C -1.480 173.065 174.700 -0.258 0.000 1.000 257 T CA -0.435 61.539 62.100 -0.211 0.000 0.977 257 T CB 2.321 71.090 68.868 -0.166 0.000 0.979 257 T HN -0.083 nan 8.240 nan 0.000 0.446 258 V N 3.664 123.335 119.914 -0.404 0.000 2.841 258 V HA 0.624 4.744 4.120 0.000 0.000 0.310 258 V C -1.956 173.908 176.094 -0.383 0.000 1.090 258 V CA -0.832 61.242 62.300 -0.376 0.000 0.930 258 V CB 1.772 33.192 31.823 -0.672 0.000 1.014 258 V HN 0.916 nan 8.190 nan 0.000 0.425 259 Y N 6.124 126.320 120.300 -0.172 0.000 2.335 259 Y HA 0.736 5.286 4.550 0.000 0.000 0.338 259 Y C 0.044 175.901 175.900 -0.072 0.000 0.977 259 Y CA -0.610 57.430 58.100 -0.100 0.000 1.114 259 Y CB 1.734 40.157 38.460 -0.062 0.000 1.182 259 Y HN 0.427 nan 8.280 nan 0.000 0.463 260 L N 2.657 123.931 121.223 0.086 0.000 2.354 260 L HA 0.442 4.782 4.340 0.000 0.000 0.264 260 L C -0.883 176.057 176.870 0.117 0.000 1.008 260 L CA -1.233 53.658 54.840 0.086 0.000 0.819 260 L CB 1.810 43.910 42.059 0.068 0.000 1.339 260 L HN 0.504 nan 8.230 nan 0.000 0.420 261 D N 0.704 121.172 120.400 0.113 0.000 2.358 261 D HA -0.014 4.626 4.640 0.000 0.000 0.258 261 D C 0.498 176.878 176.300 0.134 0.000 1.223 261 D CA 0.228 54.301 54.000 0.122 0.000 0.886 261 D CB 0.982 41.837 40.800 0.093 0.000 1.120 261 D HN 0.412 nan 8.370 nan 0.000 0.482 262 Y N 3.459 123.790 120.300 0.051 0.000 2.165 262 Y HA -0.274 4.276 4.550 0.000 0.000 0.286 262 Y C 1.434 177.361 175.900 0.045 0.000 1.155 262 Y CA 1.773 59.899 58.100 0.044 0.000 1.164 262 Y CB 0.051 38.536 38.460 0.041 0.000 0.978 262 Y HN 0.291 nan 8.280 nan 0.000 0.513 263 D N 0.188 120.518 120.400 -0.116 0.000 2.265 263 D HA -0.188 4.453 4.640 0.000 0.000 0.208 263 D C 2.139 178.345 176.300 -0.157 0.000 0.977 263 D CA 1.569 55.450 54.000 -0.199 0.000 0.871 263 D CB -0.173 40.614 40.800 -0.021 0.000 0.925 263 D HN 0.503 nan 8.370 nan 0.000 0.485 264 I N -0.105 120.420 120.570 -0.074 0.000 2.270 264 I HA -0.152 4.018 4.170 0.000 0.000 0.239 264 I C 2.452 178.536 176.117 -0.055 0.000 1.080 264 I CA 0.601 61.883 61.300 -0.030 0.000 1.383 264 I CB -0.382 37.640 38.000 0.037 0.000 1.097 264 I HN -0.034 nan 8.210 nan 0.000 0.420 265 V N 0.096 119.983 119.914 -0.045 0.000 2.594 265 V HA -0.204 3.916 4.120 0.000 0.000 0.253 265 V C 2.743 178.780 176.094 -0.095 0.000 1.069 265 V CA 2.009 64.293 62.300 -0.028 0.000 1.082 265 V CB -1.746 30.099 31.823 0.036 0.000 0.680 265 V HN 0.432 nan 8.190 nan 0.000 0.469 266 K N 0.878 121.125 120.400 -0.254 0.000 2.160 266 K HA -0.146 4.174 4.320 0.000 0.000 0.206 266 K C 1.052 177.559 176.600 -0.154 0.000 1.047 266 K CA 1.889 57.978 56.287 -0.331 0.000 0.930 266 K CB -1.170 30.901 32.500 -0.715 0.000 0.720 266 K HN 0.839 nan 8.250 nan 0.000 0.450 270 K N 0.747 121.139 120.400 -0.013 0.000 2.044 270 K HA -0.144 4.176 4.320 0.000 0.000 0.210 270 K C 1.571 178.158 176.600 -0.021 0.000 1.049 270 K CA 2.128 58.407 56.287 -0.012 0.000 0.927 270 K CB -0.435 32.059 32.500 -0.010 0.000 0.713 270 K HN 0.592 nan 8.250 nan 0.000 0.443 271 E N 1.386 121.571 120.200 -0.025 0.000 2.051 271 E HA -0.179 4.171 4.350 0.000 0.000 0.192 271 E C 2.164 178.739 176.600 -0.042 0.000 0.991 271 E CA 1.272 57.652 56.400 -0.033 0.000 0.799 271 E CB -0.144 29.536 29.700 -0.034 0.000 0.748 271 E HN 0.279 nan 8.360 nan 0.000 0.449 272 Q N -0.200 119.575 119.800 -0.041 0.000 2.045 272 Q HA -0.225 4.115 4.340 0.000 0.000 0.206 272 Q C 2.381 178.357 176.000 -0.040 0.000 0.991 272 Q CA 1.831 57.607 55.803 -0.045 0.000 0.851 272 Q CB -0.440 28.273 28.738 -0.040 0.000 0.911 272 Q HN 0.363 nan 8.270 nan 0.000 0.418 273 C N 0.828 120.112 119.300 -0.026 0.000 2.413 273 C HA -0.136 4.324 4.460 0.000 0.000 0.276 273 C C 2.424 177.388 174.990 -0.044 0.000 1.236 273 C CA 0.623 59.631 59.018 -0.017 0.000 1.735 273 C CB -0.714 27.027 27.740 0.001 0.000 2.031 273 C HN 0.440 nan 8.230 nan 0.000 0.474 274 K N 1.312 121.684 120.400 -0.047 0.000 2.097 274 K HA -0.069 4.251 4.320 0.000 0.000 0.206 274 K C 2.195 178.736 176.600 -0.099 0.000 1.049 274 K CA 1.674 57.922 56.287 -0.064 0.000 0.933 274 K CB -0.841 31.630 32.500 -0.048 0.000 0.717 274 K HN 0.541 nan 8.250 nan 0.000 0.442 275 A N 1.556 124.322 122.820 -0.090 0.000 1.873 275 A HA -0.133 4.188 4.320 0.000 0.000 0.215 275 A C 2.232 179.727 177.584 -0.147 0.000 1.186 275 A CA 1.146 53.121 52.037 -0.103 0.000 0.616 275 A CB -0.590 18.360 19.000 -0.082 0.000 0.823 275 A HN 0.209 nan 8.150 nan 0.000 0.442 276 L N 0.400 121.541 121.223 -0.137 0.000 2.012 276 L HA -0.053 4.287 4.340 0.000 0.000 0.210 276 L C 2.388 178.925 176.870 -0.555 0.000 1.073 276 L CA 2.474 57.200 54.840 -0.190 0.000 0.748 276 L CB -1.247 40.788 42.059 -0.040 0.000 0.891 276 L HN 0.308 nan 8.230 nan 0.000 0.431 277 G N -1.148 107.374 108.800 -0.464 0.000 2.462 277 G HA2 -0.261 3.699 3.960 0.000 0.000 0.220 277 G HA3 -0.261 3.699 3.960 0.000 0.000 0.220 277 G C 1.516 176.029 174.900 -0.645 0.000 1.121 277 G CA 0.771 45.490 45.100 -0.635 0.000 0.758 277 G HN 0.672 nan 8.290 nan 0.000 0.559 278 A N 0.656 123.233 122.820 -0.404 0.000 2.119 278 A HA 0.472 4.792 4.320 0.000 0.000 0.217 278 A C 2.667 180.087 177.584 -0.273 0.000 1.153 278 A CA 1.626 53.506 52.037 -0.262 0.000 0.692 278 A CB -0.368 18.539 19.000 -0.155 0.000 0.799 278 A HN 0.630 nan 8.150 nan 0.000 0.458 279 A N 0.070 122.642 122.820 -0.413 0.000 1.930 279 A HA 0.152 4.472 4.320 0.000 0.000 0.217 279 A C 0.848 178.329 177.584 -0.171 0.000 1.175 279 A CA 1.088 52.977 52.037 -0.246 0.000 0.627 279 A CB -0.572 18.326 19.000 -0.169 0.000 0.815 279 A HN 0.898 nan 8.150 nan 0.000 0.443 280 F N -3.189 116.733 119.950 -0.046 0.000 2.449 280 F HA 0.522 5.049 4.527 0.000 0.000 0.329 280 F C -2.477 173.289 175.800 -0.056 0.000 1.245 280 F CA -2.910 55.050 58.000 -0.067 0.000 1.193 280 F CB 0.579 39.531 39.000 -0.080 0.000 1.425 280 F HN -0.102 nan 8.300 nan 0.000 0.544 281 P HA -0.086 nan 4.420 nan 0.000 0.225 281 P C 0.388 177.708 177.300 0.033 0.000 1.148 281 P CA 1.159 64.254 63.100 -0.009 0.000 0.779 281 P CB 0.255 31.933 31.700 -0.036 0.000 0.780 282 N N -0.927 117.805 118.700 0.053 0.000 2.238 282 N HA 0.078 4.818 4.740 0.000 0.000 0.222 282 N C 0.431 175.970 175.510 0.049 0.000 1.133 282 N CA -0.412 52.661 53.050 0.039 0.000 0.854 282 N CB 0.287 38.786 38.487 0.020 0.000 1.041 282 N HN 0.140 nan 8.380 nan 0.000 0.510 283 I N 1.524 122.155 120.570 0.102 0.000 3.003 283 I HA -0.190 3.980 4.170 0.000 0.000 0.294 283 I C 1.506 177.626 176.117 0.005 0.000 1.237 283 I CA 0.975 62.307 61.300 0.053 0.000 1.417 283 I CB 0.905 38.987 38.000 0.138 0.000 1.340 283 I HN 0.150 nan 8.210 nan 0.000 0.594 284 Q N 3.922 123.695 119.800 -0.046 0.000 2.471 284 Q HA 0.256 4.596 4.340 0.000 0.000 0.259 284 Q C -0.141 175.812 176.000 -0.078 0.000 0.850 284 Q CA 0.031 55.805 55.803 -0.047 0.000 0.981 284 Q CB 0.412 29.124 28.738 -0.044 0.000 1.180 284 Q HN 0.600 nan 8.270 nan 0.000 0.571 285 K N 1.033 121.357 120.400 -0.126 0.000 2.507 285 K HA 0.453 4.773 4.320 0.000 0.000 0.252 285 K C -1.455 175.000 176.600 -0.242 0.000 0.943 285 K CA -0.424 55.762 56.287 -0.169 0.000 0.808 285 K CB 1.312 33.703 32.500 -0.182 0.000 1.142 285 K HN 0.104 nan 8.250 nan 0.000 0.426 286 I N 5.679 126.122 120.570 -0.212 0.000 2.392 286 I HA 0.388 4.558 4.170 0.000 0.000 0.295 286 I C -0.332 175.632 176.117 -0.255 0.000 0.985 286 I CA -0.965 60.188 61.300 -0.245 0.000 1.221 286 I CB 1.507 39.431 38.000 -0.128 0.000 1.366 286 I HN 0.506 nan 8.210 nan 0.000 0.467 287 I N 6.887 127.264 120.570 -0.323 0.000 2.439 287 I HA 0.337 4.507 4.170 0.000 0.000 0.285 287 I C -0.502 175.547 176.117 -0.113 0.000 1.021 287 I CA -0.419 60.713 61.300 -0.280 0.000 1.091 287 I CB 1.612 39.296 38.000 -0.527 0.000 1.242 287 I HN 0.302 nan 8.210 nan 0.000 0.439 288 L N 6.607 127.811 121.223 -0.032 0.000 2.334 288 L HA 0.625 4.965 4.340 0.000 0.000 0.277 288 L C -0.479 176.441 176.870 0.083 0.000 1.075 288 L CA -0.886 53.994 54.840 0.066 0.000 0.804 288 L CB 1.586 43.720 42.059 0.125 0.000 1.174 288 L HN 0.257 nan 8.230 nan 0.000 0.438 289 V N 0.751 120.748 119.914 0.138 0.000 2.656 289 V HA 0.238 4.358 4.120 0.000 0.000 0.307 289 V C -0.487 175.696 176.094 0.147 0.000 1.051 289 V CA -0.954 61.422 62.300 0.126 0.000 0.893 289 V CB 1.987 33.893 31.823 0.140 0.000 0.999 289 V HN 0.853 nan 8.190 nan 0.000 0.426 290 D N 4.071 124.535 120.400 0.107 0.000 2.414 290 D HA 0.315 4.955 4.640 0.000 0.000 0.259 290 D C 1.319 177.690 176.300 0.120 0.000 1.269 290 D CA 0.167 54.245 54.000 0.130 0.000 1.028 290 D CB 0.682 41.522 40.800 0.068 0.000 1.093 290 D HN 0.464 nan 8.370 nan 0.000 0.545 291 K N -0.209 120.261 120.400 0.116 0.000 2.097 291 K HA -0.122 4.198 4.320 0.000 0.000 0.206 291 K C 1.481 178.122 176.600 0.069 0.000 1.049 291 K CA 1.586 57.928 56.287 0.091 0.000 0.933 291 K CB -1.113 31.437 32.500 0.083 0.000 0.717 291 K HN 0.566 nan 8.250 nan 0.000 0.442 292 N N -0.393 118.343 118.700 0.061 0.000 2.370 292 N HA 0.130 4.870 4.740 0.000 0.000 0.198 292 N C 0.991 176.529 175.510 0.046 0.000 1.156 292 N CA 0.786 53.864 53.050 0.047 0.000 0.839 292 N CB 0.689 39.199 38.487 0.038 0.000 0.989 292 N HN 0.643 nan 8.380 nan 0.000 0.468 293 G N 1.216 110.049 108.800 0.055 0.000 2.136 293 G HA2 -0.312 3.648 3.960 0.000 0.000 0.242 293 G HA3 -0.312 3.648 3.960 0.000 0.000 0.242 293 G C 0.029 174.960 174.900 0.051 0.000 0.989 293 G CA 0.160 45.291 45.100 0.051 0.000 0.682 293 G HN 0.458 nan 8.290 nan 0.000 0.522 294 K N 1.117 121.549 120.400 0.054 0.000 2.234 294 K HA 0.450 4.770 4.320 0.000 0.000 0.277 294 K C 0.649 177.284 176.600 0.057 0.000 1.038 294 K CA -0.629 55.689 56.287 0.051 0.000 0.888 294 K CB 0.475 33.000 32.500 0.043 0.000 1.091 294 K HN 0.381 nan 8.250 nan 0.000 0.467 295 E N 3.697 123.937 120.200 0.067 0.000 2.452 295 E HA -0.034 4.316 4.350 0.000 0.000 0.261 295 E C -0.317 176.300 176.600 0.028 0.000 0.987 295 E CA 0.399 56.834 56.400 0.060 0.000 0.926 295 E CB 0.692 30.433 29.700 0.068 0.000 0.934 295 E HN 0.489 nan 8.360 nan 0.000 0.452 296 I N 2.506 123.069 120.570 -0.012 0.000 2.339 296 I HA 0.093 4.263 4.170 0.000 0.000 0.290 296 I C 0.035 176.109 176.117 -0.073 0.000 0.994 296 I CA -0.598 60.677 61.300 -0.042 0.000 1.191 296 I CB 0.891 38.812 38.000 -0.132 0.000 1.343 296 I HN 0.507 nan 8.210 nan 0.000 0.458 297 H N 8.368 127.326 119.070 -0.187 0.000 2.899 297 H HA 0.100 4.656 4.556 0.000 0.000 0.303 297 H C -1.714 173.407 175.328 -0.345 0.000 1.042 297 H CA -0.913 54.935 56.048 -0.333 0.000 1.479 297 H CB 1.099 30.486 29.762 -0.625 0.000 1.493 297 H HN 0.345 nan 8.280 nan 0.000 0.534 298 P HA -0.207 nan 4.420 nan 0.000 0.213 298 P C 0.773 178.078 177.300 0.008 0.000 1.170 298 P CA 1.779 64.819 63.100 -0.100 0.000 0.902 298 P CB 0.075 31.690 31.700 -0.142 0.000 0.789 299 S N -0.255 115.550 115.700 0.175 0.000 3.033 299 S HA -0.036 4.434 4.470 0.000 0.000 0.258 299 S C 0.498 175.106 174.600 0.014 0.000 1.207 299 S CA -0.273 58.000 58.200 0.122 0.000 1.248 299 S CB -1.905 61.383 63.200 0.147 0.000 0.932 299 S HN 0.492 nan 8.310 nan 0.000 0.472 300 H N -2.156 116.963 119.070 0.081 0.000 3.237 300 H HA 0.495 5.052 4.556 0.000 0.000 0.224 300 H C -0.776 174.552 175.328 0.001 0.000 1.370 300 H CA -0.566 55.480 56.048 -0.003 0.000 1.112 300 H CB -0.457 29.263 29.762 -0.069 0.000 2.482 300 H HN 0.292 nan 8.280 nan 0.000 0.561 301 S N 0.962 116.718 115.700 0.094 0.000 2.626 301 S HA 0.308 4.778 4.470 0.000 0.000 0.275 301 S C 0.683 175.309 174.600 0.044 0.000 1.175 301 S CA -0.600 57.637 58.200 0.062 0.000 0.982 301 S CB 0.952 64.167 63.200 0.026 0.000 1.093 301 S HN 0.341 nan 8.310 nan 0.000 0.472 302 I N 5.126 125.724 120.570 0.046 0.000 2.142 302 I HA -0.014 4.156 4.170 0.000 0.000 0.240 302 I C -0.923 175.222 176.117 0.047 0.000 1.078 302 I CA 0.964 62.288 61.300 0.041 0.000 1.343 302 I CB -0.804 37.218 38.000 0.037 0.000 1.046 302 I HN 0.494 nan 8.210 nan 0.000 0.405 303 P HA -0.184 nan 4.420 nan 0.000 0.214 303 P C 1.828 179.187 177.300 0.099 0.000 1.163 303 P CA 1.544 64.695 63.100 0.086 0.000 0.889 303 P CB -0.012 31.762 31.700 0.122 0.000 0.790 304 I N -0.707 119.915 120.570 0.087 0.000 2.208 304 I HA -0.240 3.930 4.170 0.000 0.000 0.245 304 I C 2.504 178.646 176.117 0.043 0.000 1.097 304 I CA 1.827 63.169 61.300 0.070 0.000 1.363 304 I CB -1.221 36.768 38.000 -0.019 0.000 1.051 304 I HN -0.044 nan 8.210 nan 0.000 0.413 305 S N 0.172 115.887 115.700 0.026 0.000 2.399 305 S HA -0.165 4.306 4.470 0.000 0.000 0.231 305 S C 1.935 176.548 174.600 0.023 0.000 1.022 305 S CA 1.471 59.680 58.200 0.015 0.000 0.983 305 S CB -0.334 62.875 63.200 0.015 0.000 0.803 305 S HN 0.448 nan 8.310 nan 0.000 0.480 306 N N 1.262 119.983 118.700 0.035 0.000 2.171 306 N HA 0.020 4.761 4.740 0.000 0.000 0.184 306 N C 1.574 177.107 175.510 0.038 0.000 1.021 306 N CA 0.658 53.728 53.050 0.033 0.000 0.854 306 N CB -0.700 37.808 38.487 0.035 0.000 0.994 306 N HN 0.249 nan 8.380 nan 0.000 0.426 307 L N 1.717 122.974 121.223 0.056 0.000 1.990 307 L HA -0.108 4.232 4.340 0.000 0.000 0.213 307 L C 2.205 179.106 176.870 0.052 0.000 1.072 307 L CA 1.275 56.153 54.840 0.063 0.000 0.755 307 L CB -1.154 40.967 42.059 0.103 0.000 0.889 307 L HN 0.151 nan 8.230 nan 0.000 0.432 308 I N -1.231 119.364 120.570 0.042 0.000 2.127 308 I HA -0.355 3.815 4.170 0.000 0.000 0.241 308 I C 2.728 178.860 176.117 0.026 0.000 1.075 308 I CA 1.258 62.575 61.300 0.028 0.000 1.334 308 I CB -0.352 37.646 38.000 -0.004 0.000 1.040 308 I HN 0.275 nan 8.210 nan 0.000 0.405 309 R N 0.746 121.257 120.500 0.018 0.000 2.113 309 R HA -0.274 4.066 4.340 0.000 0.000 0.244 309 R C 2.213 178.524 176.300 0.018 0.000 1.142 309 R CA 2.105 58.213 56.100 0.014 0.000 0.953 309 R CB -0.140 30.167 30.300 0.011 0.000 0.860 309 R HN 0.212 nan 8.270 nan 0.000 0.438 310 E N 0.014 120.227 120.200 0.021 0.000 2.208 310 E HA -0.077 4.273 4.350 0.000 0.000 0.193 310 E C 1.767 178.378 176.600 0.019 0.000 0.988 310 E CA 0.852 57.261 56.400 0.015 0.000 0.828 310 E CB 0.065 29.774 29.700 0.015 0.000 0.763 310 E HN 0.370 nan 8.360 nan 0.000 0.478 311 L N -0.524 120.725 121.223 0.044 0.000 2.270 311 L HA 0.024 4.365 4.340 0.000 0.000 0.210 311 L C 1.949 178.879 176.870 0.101 0.000 1.104 311 L CA 0.630 55.516 54.840 0.076 0.000 0.804 311 L CB 0.073 42.218 42.059 0.142 0.000 0.937 311 L HN 0.005 nan 8.230 nan 0.000 0.450 312 S N -0.302 115.443 115.700 0.076 0.000 2.496 312 S HA 0.088 4.558 4.470 0.000 0.000 0.224 312 S C 1.595 176.215 174.600 0.033 0.000 0.996 312 S CA 0.727 58.969 58.200 0.069 0.000 0.927 312 S CB 0.233 63.455 63.200 0.038 0.000 0.774 312 S HN 0.601 nan 8.310 nan 0.000 0.524 313 G N 1.255 110.063 108.800 0.014 0.000 2.155 313 G HA2 -0.281 3.679 3.960 0.000 0.000 0.257 313 G HA3 -0.281 3.679 3.960 0.000 0.000 0.257 313 G C 0.188 175.088 174.900 -0.000 0.000 0.983 313 G CA 0.598 45.696 45.100 -0.003 0.000 0.676 313 G HN 0.878 nan 8.290 nan 0.000 0.528 314 K N -0.684 119.719 120.400 0.005 0.000 2.276 314 K HA 0.874 5.194 4.320 0.000 0.000 0.259 314 K C 0.443 177.043 176.600 0.000 0.000 1.001 314 K CA 0.922 57.211 56.287 0.002 0.000 0.927 314 K CB 0.734 33.236 32.500 0.002 0.000 0.969 314 K HN 2.072 nan 8.250 nan 0.000 0.490 315 A N 1.803 124.623 122.820 -0.001 0.000 2.414 315 A HA 0.678 4.998 4.320 0.000 0.000 0.306 315 A C -1.082 176.502 177.584 -0.000 0.000 1.054 315 A CA -0.333 51.703 52.037 -0.001 0.000 0.724 315 A CB 1.157 20.156 19.000 -0.003 0.000 1.267 315 A HN 0.932 nan 8.150 nan 0.000 0.418 316 D N 0.460 120.860 120.400 0.001 0.000 2.494 316 D HA 0.542 5.182 4.640 0.000 0.000 0.259 316 D C 1.413 177.713 176.300 0.001 0.000 1.109 316 D CA 0.017 54.018 54.000 0.001 0.000 1.040 316 D CB 0.216 41.017 40.800 0.003 0.000 1.175 316 D HN 0.689 nan 8.370 nan 0.000 0.584 317 V N -0.749 119.165 119.914 0.001 0.000 2.255 317 V HA -0.138 3.982 4.120 0.000 0.000 0.247 317 V C -0.290 175.804 176.094 0.000 0.000 1.051 317 V CA 2.261 64.562 62.300 0.000 0.000 1.018 317 V CB -2.176 29.648 31.823 0.001 0.000 0.641 317 V HN 0.470 nan 8.190 nan 0.000 0.445 318 P HA -0.152 nan 4.420 nan 0.000 0.213 318 P C 2.095 179.395 177.300 -0.000 0.000 1.170 318 P CA 2.284 65.384 63.100 0.001 0.000 0.902 318 P CB -0.212 31.489 31.700 0.002 0.000 0.789 319 S N -0.437 115.262 115.700 -0.000 0.000 2.380 319 S HA -0.149 4.321 4.470 0.000 0.000 0.229 319 S C 1.199 175.798 174.600 -0.003 0.000 1.043 319 S CA 0.913 59.112 58.200 -0.002 0.000 1.038 319 S CB -1.117 62.082 63.200 -0.002 0.000 0.872 319 S HN 0.041 nan 8.310 nan 0.000 0.456 320 L N 0.000 121.222 121.223 -0.002 0.000 2.949 320 L HA 0.000 4.340 4.340 0.000 0.000 0.249 320 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 320 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 320 L HN 0.000 nan 8.230 nan 0.000 0.502