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 2yze_1_E DATA FIRST_RESID 11 DATA SEQUENCE TKVVLGQNQY GKAEVRLVKV TRNTARHEIQ DLNVTSQLRG DFEAAHTAGD DATA SEQUENCE NAHVVATDTQ KNTVYAFARD GFATTEEFLL RLGKHFTEGF DWVTGGRWAA DATA SEQUENCE QQFFWDRIND HDHAFSRNKS EVRTAVLEIS GSEQAIVAGI EGLTVLKSTG DATA SEQUENCE SEFHGFPRDK YTTLQETTDR ILATDVSARW RYNTVEVDFD AVYASVRGLL DATA SEQUENCE LKAFAETHSL ALQQTMYEMG RAVIETHPEI DEIKMSLPNK HHFLVDLQPF DATA SEQUENCE GQDNPNEVFY AADRPYGLIE ATIQREGSRA DHPIWSN 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 11 T HA 0.000 nan 4.350 nan 0.000 0.228 11 T C 0.000 174.699 174.700 -0.002 0.000 1.109 11 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 11 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 12 K N 2.134 122.533 120.400 -0.002 0.000 2.263 12 K HA 0.746 5.066 4.320 0.000 0.000 0.282 12 K C -0.261 176.337 176.600 -0.003 0.000 1.089 12 K CA -0.374 55.911 56.287 -0.003 0.000 0.907 12 K CB 0.448 32.947 32.500 -0.003 0.000 1.148 12 K HN 0.665 nan 8.250 nan 0.000 0.470 13 V N 2.770 122.682 119.914 -0.003 0.000 2.427 13 V HA 0.619 4.739 4.120 0.000 0.000 0.286 13 V C 0.235 176.326 176.094 -0.006 0.000 1.034 13 V CA -0.699 61.598 62.300 -0.004 0.000 0.893 13 V CB 1.326 33.148 31.823 -0.002 0.000 0.982 13 V HN 0.780 nan 8.190 nan 0.000 0.452 14 V N 3.440 123.347 119.914 -0.011 0.000 2.823 14 V HA 0.628 4.748 4.120 0.000 0.000 0.312 14 V C -0.521 175.556 176.094 -0.028 0.000 1.072 14 V CA -0.967 61.323 62.300 -0.016 0.000 0.937 14 V CB 1.981 33.794 31.823 -0.016 0.000 1.013 14 V HN 0.749 nan 8.190 nan 0.000 0.430 15 L N 3.907 125.105 121.223 -0.043 0.000 2.313 15 L HA 0.661 5.001 4.340 0.000 0.000 0.282 15 L C 0.872 177.696 176.870 -0.076 0.000 1.092 15 L CA 0.510 55.300 54.840 -0.084 0.000 0.831 15 L CB 0.709 42.687 42.059 -0.135 0.000 1.159 15 L HN 1.084 nan 8.230 nan 0.000 0.442 16 G N 3.917 112.674 108.800 -0.071 0.000 2.882 16 G HA2 0.208 4.168 3.960 0.000 0.000 0.164 16 G HA3 0.208 4.168 3.960 0.000 0.000 0.164 16 G C -0.589 174.279 174.900 -0.054 0.000 1.429 16 G CA -0.511 44.560 45.100 -0.049 0.000 1.059 16 G HN 0.661 nan 8.290 nan 0.000 0.581 17 Q N 0.359 120.140 119.800 -0.032 0.000 2.349 17 Q HA 0.300 4.640 4.340 0.000 0.000 0.287 17 Q C -0.459 175.526 176.000 -0.026 0.000 1.044 17 Q CA 0.691 56.482 55.803 -0.020 0.000 0.918 17 Q CB 0.455 29.186 28.738 -0.011 0.000 1.242 17 Q HN 0.667 nan 8.270 nan 0.000 0.405 18 N N 0.027 118.728 118.700 0.002 0.000 2.859 18 N HA 0.381 5.121 4.740 0.000 0.000 0.250 18 N C -1.893 173.666 175.510 0.081 0.000 1.341 18 N CA -0.940 52.125 53.050 0.023 0.000 0.881 18 N CB 1.436 39.897 38.487 -0.043 0.000 1.516 18 N HN 0.577 nan 8.380 nan 0.000 0.503 19 Q N -0.843 119.000 119.800 0.071 0.000 2.578 19 Q HA 0.546 4.886 4.340 0.000 0.000 0.284 19 Q C -1.893 174.128 176.000 0.036 0.000 0.960 19 Q CA -1.095 54.723 55.803 0.025 0.000 0.809 19 Q CB 1.958 30.642 28.738 -0.091 0.000 1.462 19 Q HN 0.837 nan 8.270 nan 0.000 0.392 20 Y N -1.584 118.555 120.300 -0.269 0.000 2.641 20 Y HA 0.865 5.415 4.550 0.000 0.000 0.333 20 Y C -0.783 174.929 175.900 -0.314 0.000 1.174 20 Y CA 0.018 57.954 58.100 -0.273 0.000 1.057 20 Y CB 1.284 39.562 38.460 -0.304 0.000 1.322 20 Y HN 1.136 nan 8.280 nan 0.000 0.457 21 G N 1.622 110.118 108.800 -0.507 0.000 2.336 21 G HA2 0.398 4.358 3.960 0.000 0.000 0.286 21 G HA3 0.398 4.358 3.960 0.000 0.000 0.286 21 G C -2.215 172.531 174.900 -0.257 0.000 1.269 21 G CA -1.154 43.611 45.100 -0.559 0.000 0.873 21 G HN 0.633 nan 8.290 nan 0.000 0.494 22 K N 0.217 120.482 120.400 -0.226 0.000 2.206 22 K HA 0.795 5.115 4.320 0.000 0.000 0.264 22 K C -0.021 176.510 176.600 -0.115 0.000 0.967 22 K CA 0.188 56.402 56.287 -0.122 0.000 0.844 22 K CB 1.322 33.774 32.500 -0.080 0.000 1.099 22 K HN 1.028 nan 8.250 nan 0.000 0.441 23 A N 3.457 126.230 122.820 -0.079 0.000 2.325 23 A HA 0.454 4.774 4.320 0.000 0.000 0.333 23 A C -0.874 176.691 177.584 -0.031 0.000 1.155 23 A CA -0.427 51.570 52.037 -0.067 0.000 0.814 23 A CB 0.234 19.196 19.000 -0.064 0.000 1.206 23 A HN 0.932 nan 8.150 nan 0.000 0.482 24 E N -0.109 120.077 120.200 -0.022 0.000 2.246 24 E HA -0.128 4.222 4.350 0.000 0.000 0.211 24 E C -0.825 175.791 176.600 0.027 0.000 1.278 24 E CA 0.402 56.808 56.400 0.011 0.000 0.694 24 E CB -1.560 28.153 29.700 0.022 0.000 1.166 24 E HN 0.392 nan 8.360 nan 0.000 0.370 25 V N 2.207 122.124 119.914 0.005 0.000 2.389 25 V HA 0.113 4.233 4.120 0.000 0.000 0.264 25 V C 0.878 176.992 176.094 0.033 0.000 1.049 25 V CA -0.164 62.141 62.300 0.008 0.000 0.932 25 V CB 0.894 32.655 31.823 -0.103 0.000 1.011 25 V HN 0.202 nan 8.190 nan 0.000 0.475 26 R N 5.268 125.841 120.500 0.121 0.000 2.210 26 R HA 0.383 4.724 4.340 0.000 0.000 0.338 26 R C -0.653 175.770 176.300 0.205 0.000 1.062 26 R CA -0.388 55.806 56.100 0.156 0.000 0.902 26 R CB 1.104 31.497 30.300 0.155 0.000 1.050 26 R HN 0.477 nan 8.270 nan 0.000 0.461 27 L N 3.817 125.125 121.223 0.142 0.000 2.346 27 L HA 0.526 4.866 4.340 0.000 0.000 0.276 27 L C -1.147 175.802 176.870 0.133 0.000 1.006 27 L CA -0.738 54.204 54.840 0.170 0.000 0.817 27 L CB 2.223 44.278 42.059 -0.005 0.000 1.272 27 L HN 0.207 nan 8.230 nan 0.000 0.421 28 V N 4.959 124.949 119.914 0.126 0.000 2.443 28 V HA 0.391 4.511 4.120 0.000 0.000 0.293 28 V C -0.485 175.614 176.094 0.008 0.000 1.021 28 V CA -0.734 61.590 62.300 0.040 0.000 0.848 28 V CB 1.876 33.695 31.823 -0.007 0.000 0.998 28 V HN 0.770 nan 8.190 nan 0.000 0.424 29 K N 4.769 125.149 120.400 -0.034 0.000 2.293 29 K HA 0.625 4.946 4.320 0.000 0.000 0.267 29 K C -1.151 175.350 176.600 -0.166 0.000 1.010 29 K CA -0.295 55.948 56.287 -0.074 0.000 0.875 29 K CB 1.551 34.001 32.500 -0.084 0.000 1.106 29 K HN 0.389 nan 8.250 nan 0.000 0.450 30 V N 4.271 124.092 119.914 -0.155 0.000 2.407 30 V HA 0.353 4.473 4.120 0.000 0.000 0.278 30 V C -0.265 175.710 176.094 -0.200 0.000 1.037 30 V CA -0.652 61.535 62.300 -0.190 0.000 0.900 30 V CB 1.635 33.356 31.823 -0.169 0.000 0.983 30 V HN 0.841 nan 8.190 nan 0.000 0.459 31 T N 5.938 120.373 114.554 -0.199 0.000 2.753 31 T HA 0.410 4.760 4.350 0.000 0.000 0.297 31 T C 0.399 174.969 174.700 -0.216 0.000 0.981 31 T CA -0.513 61.480 62.100 -0.178 0.000 0.956 31 T CB 0.187 68.970 68.868 -0.141 0.000 0.936 31 T HN 0.825 nan 8.240 nan 0.000 0.463 32 R N 1.801 122.138 120.500 -0.273 0.000 2.772 32 R HA 0.367 4.708 4.340 0.000 0.000 0.358 32 R C 0.034 176.246 176.300 -0.146 0.000 1.143 32 R CA -0.541 55.332 56.100 -0.378 0.000 1.153 32 R CB -0.627 29.186 30.300 -0.812 0.000 1.329 32 R HN 0.230 nan 8.270 nan 0.000 0.615 33 N N 0.512 119.168 118.700 -0.074 0.000 2.270 33 N HA -0.091 4.650 4.740 0.000 0.000 0.181 33 N C 0.398 175.911 175.510 0.006 0.000 1.016 33 N CA 1.630 54.660 53.050 -0.033 0.000 0.870 33 N CB 0.268 38.738 38.487 -0.028 0.000 0.979 33 N HN 0.601 nan 8.380 nan 0.000 0.431 34 T N -3.844 110.732 114.554 0.037 0.000 2.905 34 T HA 0.686 5.037 4.350 0.000 0.000 0.283 34 T C 1.048 175.842 174.700 0.157 0.000 1.031 34 T CA -0.558 61.585 62.100 0.072 0.000 1.002 34 T CB 1.546 70.450 68.868 0.059 0.000 1.200 34 T HN -0.042 nan 8.240 nan 0.000 0.560 35 A N 0.004 122.908 122.820 0.141 0.000 2.067 35 A HA 0.102 4.422 4.320 0.000 0.000 0.219 35 A C 1.631 179.341 177.584 0.210 0.000 1.158 35 A CA 0.807 52.947 52.037 0.173 0.000 0.661 35 A CB -0.655 18.393 19.000 0.079 0.000 0.801 35 A HN 0.637 nan 8.150 nan 0.000 0.452 36 R N 1.594 122.202 120.500 0.180 0.000 2.612 36 R HA 0.164 4.504 4.340 0.000 0.000 0.273 36 R C -0.506 175.969 176.300 0.292 0.000 1.376 36 R CA -0.099 56.102 56.100 0.169 0.000 1.171 36 R CB -1.380 28.980 30.300 0.098 0.000 1.151 36 R HN 0.651 nan 8.270 nan 0.000 0.560 37 H N 1.564 120.743 119.070 0.182 0.000 2.771 37 H HA 0.118 4.674 4.556 0.000 0.000 0.364 37 H C -0.071 175.404 175.328 0.245 0.000 1.133 37 H CA -0.175 55.997 56.048 0.206 0.000 1.423 37 H CB 1.000 30.938 29.762 0.293 0.000 1.425 37 H HN 0.417 nan 8.280 nan 0.000 0.606 38 E N 1.895 122.205 120.200 0.184 0.000 2.312 38 E HA 0.372 4.722 4.350 0.000 0.000 0.267 38 E C -0.571 175.922 176.600 -0.178 0.000 0.894 38 E CA -0.781 55.642 56.400 0.037 0.000 0.773 38 E CB 2.780 32.470 29.700 -0.016 0.000 1.241 38 E HN 0.332 nan 8.360 nan 0.000 0.432 39 I N 1.623 121.990 120.570 -0.337 0.000 2.498 39 I HA 0.294 4.465 4.170 0.000 0.000 0.290 39 I C -0.382 175.574 176.117 -0.268 0.000 1.032 39 I CA -0.543 60.479 61.300 -0.462 0.000 1.073 39 I CB 1.803 39.232 38.000 -0.951 0.000 1.251 39 I HN 0.360 nan 8.210 nan 0.000 0.426 40 Q N 3.628 123.299 119.800 -0.215 0.000 2.310 40 Q HA 0.374 4.714 4.340 0.000 0.000 0.270 40 Q C -1.372 174.621 176.000 -0.012 0.000 1.025 40 Q CA -0.645 55.099 55.803 -0.099 0.000 0.772 40 Q CB 2.804 31.419 28.738 -0.206 0.000 1.253 40 Q HN 0.398 nan 8.270 nan 0.000 0.450 41 D N 3.717 124.168 120.400 0.085 0.000 2.481 41 D HA 0.512 5.152 4.640 0.000 0.000 0.246 41 D C -1.379 174.979 176.300 0.097 0.000 1.109 41 D CA -0.243 53.872 54.000 0.191 0.000 0.845 41 D CB 0.870 41.968 40.800 0.497 0.000 1.160 41 D HN 0.448 nan 8.370 nan 0.000 0.534 42 L N 2.715 123.971 121.223 0.057 0.000 2.350 42 L HA 0.533 4.873 4.340 0.000 0.000 0.260 42 L C 0.022 176.896 176.870 0.007 0.000 1.015 42 L CA -1.014 53.758 54.840 -0.112 0.000 0.821 42 L CB 2.394 44.358 42.059 -0.159 0.000 1.370 42 L HN 0.285 nan 8.230 nan 0.000 0.416 43 N N 0.711 119.358 118.700 -0.088 0.000 2.569 43 N HA 0.483 5.223 4.740 0.000 0.000 0.254 43 N C -1.592 173.891 175.510 -0.045 0.000 1.004 43 N CA -0.341 52.734 53.050 0.042 0.000 0.904 43 N CB 1.544 40.125 38.487 0.157 0.000 1.165 43 N HN 0.263 nan 8.380 nan 0.000 0.513 44 V N 2.197 122.092 119.914 -0.032 0.000 2.472 44 V HA 0.475 4.595 4.120 0.000 0.000 0.290 44 V C 0.261 176.332 176.094 -0.038 0.000 1.037 44 V CA -0.311 61.969 62.300 -0.033 0.000 0.908 44 V CB 1.627 33.447 31.823 -0.006 0.000 0.985 44 V HN 0.530 nan 8.190 nan 0.000 0.454 45 T N 2.958 117.485 114.554 -0.045 0.000 2.848 45 T HA 0.488 4.838 4.350 0.000 0.000 0.285 45 T C -0.488 174.146 174.700 -0.110 0.000 0.995 45 T CA -0.412 61.637 62.100 -0.085 0.000 0.970 45 T CB 1.564 70.369 68.868 -0.105 0.000 0.976 45 T HN 0.719 nan 8.240 nan 0.000 0.441 46 S N 3.189 118.785 115.700 -0.175 0.000 2.561 46 S HA 0.583 5.053 4.470 0.000 0.000 0.303 46 S C -1.326 172.953 174.600 -0.536 0.000 1.110 46 S CA -0.621 57.403 58.200 -0.293 0.000 1.034 46 S CB 0.823 63.980 63.200 -0.071 0.000 1.010 46 S HN 0.665 nan 8.310 nan 0.000 0.482 47 Q N 3.570 122.874 119.800 -0.828 0.000 2.305 47 Q HA 0.513 4.854 4.340 0.000 0.000 0.271 47 Q C -1.296 174.190 176.000 -0.856 0.000 1.046 47 Q CA -0.667 54.685 55.803 -0.753 0.000 0.798 47 Q CB 2.246 30.663 28.738 -0.534 0.000 1.286 47 Q HN 0.633 nan 8.270 nan 0.000 0.435 48 L N 1.765 122.548 121.223 -0.732 0.000 2.344 48 L HA 0.668 5.009 4.340 0.000 0.000 0.272 48 L C -0.191 176.649 176.870 -0.049 0.000 1.035 48 L CA -0.838 53.767 54.840 -0.392 0.000 0.807 48 L CB 1.353 43.228 42.059 -0.306 0.000 1.237 48 L HN 0.409 nan 8.230 nan 0.000 0.442 49 R N 0.609 121.206 120.500 0.161 0.000 2.686 49 R HA 0.826 5.166 4.340 0.000 0.000 0.286 49 R C -0.287 176.214 176.300 0.335 0.000 0.969 49 R CA -0.527 55.754 56.100 0.302 0.000 0.898 49 R CB 2.281 32.633 30.300 0.086 0.000 1.183 49 R HN 0.883 nan 8.270 nan 0.000 0.456 50 G N 0.836 109.775 108.800 0.230 0.000 2.452 50 G HA2 -0.044 3.916 3.960 0.000 0.000 0.224 50 G HA3 -0.044 3.916 3.960 0.000 0.000 0.224 50 G C -1.750 172.882 174.900 -0.446 0.000 1.208 50 G CA -0.700 44.286 45.100 -0.191 0.000 0.946 50 G HN 0.508 nan 8.290 nan 0.000 0.481 51 D N 0.278 120.304 120.400 -0.623 0.000 2.468 51 D HA 0.554 5.195 4.640 0.000 0.000 0.218 51 D C -0.237 175.680 176.300 -0.638 0.000 1.155 51 D CA -0.429 53.291 54.000 -0.468 0.000 0.924 51 D CB -0.350 40.266 40.800 -0.306 0.000 1.029 51 D HN 0.197 nan 8.370 nan 0.000 0.515 52 F N 1.859 121.867 119.950 0.098 0.000 2.791 52 F HA 0.211 4.738 4.527 0.000 0.000 0.308 52 F C 1.778 177.696 175.800 0.197 0.000 1.138 52 F CA -0.611 57.477 58.000 0.147 0.000 1.294 52 F CB 0.503 39.616 39.000 0.189 0.000 0.975 52 F HN 0.250 nan 8.300 nan 0.000 0.512 53 E N 2.029 122.334 120.200 0.175 0.000 2.033 53 E HA -0.244 4.106 4.350 0.000 0.000 0.199 53 E C 2.320 179.004 176.600 0.140 0.000 1.011 53 E CA 2.048 58.519 56.400 0.119 0.000 0.815 53 E CB -0.181 29.545 29.700 0.044 0.000 0.755 53 E HN 0.312 nan 8.360 nan 0.000 0.451 54 A N 0.596 123.475 122.820 0.098 0.000 1.972 54 A HA -0.042 4.278 4.320 0.000 0.000 0.219 54 A C 2.425 180.024 177.584 0.024 0.000 1.169 54 A CA 2.115 54.174 52.037 0.038 0.000 0.635 54 A CB -1.001 17.986 19.000 -0.022 0.000 0.810 54 A HN 0.418 nan 8.150 nan 0.000 0.446 55 A N -0.789 122.062 122.820 0.051 0.000 1.933 55 A HA -0.150 4.170 4.320 0.000 0.000 0.218 55 A C 1.955 179.466 177.584 -0.122 0.000 1.175 55 A CA 1.986 53.985 52.037 -0.063 0.000 0.628 55 A CB -0.737 18.205 19.000 -0.097 0.000 0.814 55 A HN 0.675 nan 8.150 nan 0.000 0.444 56 H N -0.627 118.430 119.070 -0.021 0.000 2.355 56 H HA -0.026 4.530 4.556 0.000 0.000 0.303 56 H C 2.645 177.958 175.328 -0.024 0.000 1.061 56 H CA 2.104 58.136 56.048 -0.026 0.000 1.368 56 H CB -0.279 29.480 29.762 -0.004 0.000 1.412 56 H HN 0.636 nan 8.280 nan 0.000 0.523 57 T N -2.472 112.150 114.554 0.113 0.000 2.942 57 T HA 0.144 4.495 4.350 0.000 0.000 0.265 57 T C 1.921 176.628 174.700 0.012 0.000 1.062 57 T CA 0.832 62.962 62.100 0.050 0.000 1.139 57 T CB -0.045 68.846 68.868 0.038 0.000 0.883 57 T HN 0.304 nan 8.240 nan 0.000 0.468 58 A N 0.057 122.875 122.820 -0.003 0.000 2.358 58 A HA 0.693 5.013 4.320 0.000 0.000 0.223 58 A C 1.858 179.415 177.584 -0.046 0.000 1.218 58 A CA 0.533 52.555 52.037 -0.025 0.000 0.942 58 A CB -0.255 18.728 19.000 -0.030 0.000 1.005 58 A HN 1.340 nan 8.150 nan 0.000 0.514 59 G N 0.422 109.185 108.800 -0.061 0.000 2.143 59 G HA2 -0.249 3.711 3.960 0.000 0.000 0.248 59 G HA3 -0.249 3.711 3.960 0.000 0.000 0.248 59 G C -0.156 174.687 174.900 -0.094 0.000 0.991 59 G CA 0.371 45.419 45.100 -0.087 0.000 0.689 59 G HN 0.671 nan 8.290 nan 0.000 0.522 60 D N 0.360 120.704 120.400 -0.093 0.000 2.336 60 D HA 0.308 4.948 4.640 0.000 0.000 0.249 60 D C 1.096 177.309 176.300 -0.145 0.000 1.213 60 D CA -0.582 53.348 54.000 -0.117 0.000 0.870 60 D CB 0.138 40.863 40.800 -0.124 0.000 1.076 60 D HN 0.109 nan 8.370 nan 0.000 0.483 61 N N 3.200 121.814 118.700 -0.143 0.000 2.313 61 N HA 0.063 4.803 4.740 0.000 0.000 0.207 61 N C 1.209 176.619 175.510 -0.168 0.000 1.141 61 N CA 0.074 53.038 53.050 -0.144 0.000 0.830 61 N CB 0.683 39.100 38.487 -0.115 0.000 1.008 61 N HN 0.501 nan 8.380 nan 0.000 0.481 62 A N 0.492 123.150 122.820 -0.270 0.000 1.978 62 A HA -0.182 4.138 4.320 0.000 0.000 0.220 62 A C 1.509 178.796 177.584 -0.496 0.000 1.170 62 A CA 1.294 53.111 52.037 -0.367 0.000 0.636 62 A CB -0.422 18.278 19.000 -0.500 0.000 0.810 62 A HN 0.304 nan 8.150 nan 0.000 0.448 63 H N -1.292 117.489 119.070 -0.483 0.000 2.553 63 H HA 0.202 4.758 4.556 0.000 0.000 0.265 63 H C 0.056 175.424 175.328 0.066 0.000 0.964 63 H CA 0.175 55.749 56.048 -0.789 0.000 1.156 63 H CB -0.153 29.067 29.762 -0.904 0.000 1.411 63 H HN 0.190 nan 8.280 nan 0.000 0.558 64 V N 3.001 122.986 119.914 0.117 0.000 2.326 64 V HA 0.019 4.140 4.120 0.000 0.000 0.249 64 V C 0.529 176.711 176.094 0.147 0.000 1.114 64 V CA -0.351 61.989 62.300 0.067 0.000 1.028 64 V CB 0.337 32.041 31.823 -0.199 0.000 1.170 64 V HN -0.064 nan 8.190 nan 0.000 0.494 65 V N 5.274 125.346 119.914 0.263 0.000 2.450 65 V HA 0.236 4.356 4.120 0.000 0.000 0.281 65 V C 1.190 177.376 176.094 0.153 0.000 1.019 65 V CA -0.053 62.313 62.300 0.110 0.000 1.062 65 V CB 0.534 32.263 31.823 -0.156 0.000 0.979 65 V HN 0.941 nan 8.190 nan 0.000 0.477 66 A N 4.602 127.489 122.820 0.112 0.000 2.561 66 A HA 0.178 4.499 4.320 0.000 0.000 0.234 66 A C 1.739 179.369 177.584 0.076 0.000 1.055 66 A CA 0.560 52.654 52.037 0.095 0.000 0.756 66 A CB 0.039 19.079 19.000 0.067 0.000 0.986 66 A HN 1.160 nan 8.150 nan 0.000 0.505 67 T N -0.302 114.296 114.554 0.074 0.000 2.833 67 T HA -0.212 4.138 4.350 0.000 0.000 0.269 67 T C 1.260 175.962 174.700 0.003 0.000 1.054 67 T CA 1.981 64.077 62.100 -0.007 0.000 1.135 67 T CB -0.458 68.409 68.868 -0.001 0.000 0.869 67 T HN 0.740 nan 8.240 nan 0.000 0.466 68 D N 1.074 121.494 120.400 0.033 0.000 2.117 68 D HA -0.098 4.542 4.640 0.000 0.000 0.197 68 D C 2.168 178.510 176.300 0.069 0.000 0.987 68 D CA 1.591 55.620 54.000 0.049 0.000 0.829 68 D CB -0.408 40.421 40.800 0.049 0.000 0.961 68 D HN 0.408 nan 8.370 nan 0.000 0.460 69 T N -0.249 114.352 114.554 0.079 0.000 2.777 69 T HA -0.148 4.202 4.350 0.000 0.000 0.266 69 T C 1.870 176.653 174.700 0.137 0.000 1.040 69 T CA 1.072 63.242 62.100 0.117 0.000 1.141 69 T CB -0.228 68.731 68.868 0.151 0.000 0.868 69 T HN 0.287 nan 8.240 nan 0.000 0.444 70 Q N 0.567 120.421 119.800 0.090 0.000 2.124 70 Q HA -0.089 4.252 4.340 0.000 0.000 0.202 70 Q C 2.406 178.445 176.000 0.065 0.000 0.977 70 Q CA 1.108 56.968 55.803 0.094 0.000 0.850 70 Q CB -0.142 28.473 28.738 -0.205 0.000 0.901 70 Q HN 0.432 nan 8.270 nan 0.000 0.429 71 K N 0.752 121.171 120.400 0.031 0.000 2.026 71 K HA -0.169 4.151 4.320 0.000 0.000 0.208 71 K C 1.594 178.245 176.600 0.086 0.000 1.048 71 K CA 1.329 57.636 56.287 0.033 0.000 0.929 71 K CB 0.061 32.612 32.500 0.086 0.000 0.713 71 K HN 0.129 nan 8.250 nan 0.000 0.439 72 N N 0.456 119.231 118.700 0.125 0.000 2.149 72 N HA -0.123 4.617 4.740 0.000 0.000 0.188 72 N C 1.663 177.202 175.510 0.050 0.000 1.019 72 N CA 1.811 54.950 53.050 0.148 0.000 0.857 72 N CB -0.747 37.804 38.487 0.107 0.000 0.997 72 N HN 0.261 nan 8.380 nan 0.000 0.426 73 T N 0.844 115.359 114.554 -0.066 0.000 2.788 73 T HA -0.053 4.298 4.350 0.000 0.000 0.268 73 T C 2.168 176.597 174.700 -0.450 0.000 1.044 73 T CA 0.781 62.650 62.100 -0.385 0.000 1.139 73 T CB -0.348 68.233 68.868 -0.479 0.000 0.867 73 T HN -0.016 nan 8.240 nan 0.000 0.454 74 V N 0.346 120.116 119.914 -0.240 0.000 2.287 74 V HA -0.194 3.926 4.120 0.000 0.000 0.248 74 V C 2.159 178.250 176.094 -0.005 0.000 1.053 74 V CA 1.640 63.844 62.300 -0.161 0.000 1.027 74 V CB -0.745 30.941 31.823 -0.227 0.000 0.646 74 V HN 0.477 nan 8.190 nan 0.000 0.447 75 Y N 0.448 120.805 120.300 0.095 0.000 2.242 75 Y HA -0.052 4.499 4.550 0.000 0.000 0.291 75 Y C 2.497 178.475 175.900 0.130 0.000 1.137 75 Y CA 1.004 59.168 58.100 0.108 0.000 1.181 75 Y CB -1.063 37.434 38.460 0.061 0.000 0.989 75 Y HN 0.180 nan 8.280 nan 0.000 0.527 76 A N -0.308 122.650 122.820 0.231 0.000 1.902 76 A HA -0.170 4.150 4.320 0.000 0.000 0.217 76 A C 2.169 179.968 177.584 0.358 0.000 1.181 76 A CA 1.386 53.554 52.037 0.218 0.000 0.623 76 A CB -1.314 17.763 19.000 0.129 0.000 0.818 76 A HN 0.514 nan 8.150 nan 0.000 0.443 77 F N -0.215 119.777 119.950 0.070 0.000 2.234 77 F HA -0.112 4.415 4.527 0.000 0.000 0.299 77 F C 2.803 178.801 175.800 0.329 0.000 1.087 77 F CA 0.261 58.324 58.000 0.105 0.000 1.340 77 F CB -0.026 38.930 39.000 -0.074 0.000 1.031 77 F HN 0.328 nan 8.300 nan 0.000 0.500 78 A N 0.418 123.572 122.820 0.557 0.000 1.972 78 A HA -0.250 4.071 4.320 0.000 0.000 0.219 78 A C 1.973 179.719 177.584 0.271 0.000 1.169 78 A CA 1.582 53.837 52.037 0.364 0.000 0.635 78 A CB -0.644 18.473 19.000 0.196 0.000 0.810 78 A HN 0.262 nan 8.150 nan 0.000 0.446 79 R N 0.860 121.494 120.500 0.225 0.000 2.127 79 R HA -0.138 4.202 4.340 0.000 0.000 0.238 79 R C 1.003 177.358 176.300 0.093 0.000 1.134 79 R CA 2.050 58.228 56.100 0.131 0.000 0.975 79 R CB -0.633 29.737 30.300 0.116 0.000 0.865 79 R HN 0.504 nan 8.270 nan 0.000 0.447 80 D N -0.242 120.228 120.400 0.117 0.000 2.347 80 D HA 0.097 4.737 4.640 0.000 0.000 0.215 80 D C 0.645 176.984 176.300 0.065 0.000 0.976 80 D CA 1.286 55.323 54.000 0.061 0.000 0.884 80 D CB -0.021 40.789 40.800 0.018 0.000 0.915 80 D HN 0.458 nan 8.370 nan 0.000 0.526 81 G N 1.139 110.008 108.800 0.116 0.000 2.758 81 G HA2 -0.063 3.897 3.960 0.000 0.000 0.686 81 G HA3 -0.063 3.897 3.960 0.000 0.000 0.686 81 G C -0.666 174.335 174.900 0.169 0.000 1.389 81 G CA -0.449 44.653 45.100 0.002 0.000 0.845 81 G HN 0.223 nan 8.290 nan 0.000 0.572 82 F N -2.546 117.384 119.950 -0.034 0.000 2.622 82 F HA 0.802 5.329 4.527 0.000 0.000 0.318 82 F C 0.744 176.541 175.800 -0.006 0.000 1.135 82 F CA -0.375 57.632 58.000 0.011 0.000 1.015 82 F CB 0.767 39.809 39.000 0.069 0.000 1.275 82 F HN 1.247 nan 8.300 nan 0.000 0.457 83 A N 1.587 124.481 122.820 0.124 0.000 1.902 83 A HA 0.268 4.588 4.320 0.000 0.000 0.217 83 A C 1.034 178.690 177.584 0.119 0.000 1.181 83 A CA 2.059 54.136 52.037 0.067 0.000 0.623 83 A CB -0.784 18.270 19.000 0.090 0.000 0.818 83 A HN 1.158 nan 8.150 nan 0.000 0.443 84 T N -6.645 108.052 114.554 0.237 0.000 2.841 84 T HA 0.451 4.801 4.350 0.000 0.000 0.296 84 T C 0.605 175.461 174.700 0.260 0.000 1.166 84 T CA 0.230 62.464 62.100 0.224 0.000 1.007 84 T CB 1.135 70.126 68.868 0.206 0.000 1.253 84 T HN -0.049 nan 8.240 nan 0.000 0.511 85 T N 0.830 115.456 114.554 0.121 0.000 2.746 85 T HA -0.061 4.290 4.350 0.000 0.000 0.267 85 T C 1.614 176.258 174.700 -0.093 0.000 1.039 85 T CA 1.945 64.048 62.100 0.004 0.000 1.142 85 T CB -0.400 68.415 68.868 -0.088 0.000 0.866 85 T HN 0.758 nan 8.240 nan 0.000 0.444 86 E N 0.960 120.999 120.200 -0.268 0.000 2.077 86 E HA -0.097 4.253 4.350 0.000 0.000 0.193 86 E C 2.192 178.611 176.600 -0.301 0.000 0.989 86 E CA 0.835 56.927 56.400 -0.514 0.000 0.800 86 E CB -0.144 28.667 29.700 -1.482 0.000 0.746 86 E HN 0.549 nan 8.360 nan 0.000 0.452 87 E N -0.321 119.810 120.200 -0.116 0.000 2.077 87 E HA -0.216 4.135 4.350 0.000 0.000 0.193 87 E C 1.758 178.372 176.600 0.024 0.000 0.989 87 E CA 0.834 57.252 56.400 0.029 0.000 0.800 87 E CB -0.126 29.663 29.700 0.150 0.000 0.746 87 E HN 0.254 nan 8.360 nan 0.000 0.452 88 F N 1.345 121.208 119.950 -0.146 0.000 2.102 88 F HA -0.140 4.387 4.527 0.000 0.000 0.298 88 F C 1.992 177.652 175.800 -0.233 0.000 1.105 88 F CA 1.269 59.105 58.000 -0.274 0.000 1.239 88 F CB -0.271 38.309 39.000 -0.700 0.000 0.991 88 F HN -0.007 nan 8.300 nan 0.000 0.474 89 L N -0.522 120.569 121.223 -0.221 0.000 2.046 89 L HA -0.240 4.100 4.340 0.000 0.000 0.208 89 L C 2.515 179.193 176.870 -0.319 0.000 1.077 89 L CA 1.088 55.767 54.840 -0.268 0.000 0.747 89 L CB -0.859 41.133 42.059 -0.113 0.000 0.896 89 L HN 0.200 nan 8.230 nan 0.000 0.432 90 L N -0.398 120.686 121.223 -0.231 0.000 2.042 90 L HA -0.246 4.095 4.340 0.000 0.000 0.210 90 L C 2.888 179.599 176.870 -0.264 0.000 1.076 90 L CA 1.334 56.052 54.840 -0.205 0.000 0.749 90 L CB -0.485 41.509 42.059 -0.108 0.000 0.893 90 L HN 0.258 nan 8.230 nan 0.000 0.432 91 R N 0.325 120.665 120.500 -0.266 0.000 2.096 91 R HA -0.162 4.179 4.340 0.000 0.000 0.235 91 R C 2.310 178.461 176.300 -0.249 0.000 1.127 91 R CA 1.296 57.236 56.100 -0.267 0.000 0.968 91 R CB -0.159 29.955 30.300 -0.309 0.000 0.861 91 R HN 0.318 nan 8.270 nan 0.000 0.440 92 L N -0.558 120.421 121.223 -0.406 0.000 2.027 92 L HA -0.068 4.272 4.340 0.000 0.000 0.206 92 L C 2.607 179.018 176.870 -0.765 0.000 1.074 92 L CA 1.449 55.987 54.840 -0.503 0.000 0.745 92 L CB -0.814 40.868 42.059 -0.629 0.000 0.898 92 L HN 0.431 nan 8.230 nan 0.000 0.433 93 G N -0.065 108.023 108.800 -1.187 0.000 2.446 93 G HA2 -0.318 3.642 3.960 0.000 0.000 0.217 93 G HA3 -0.318 3.642 3.960 0.000 0.000 0.217 93 G C 1.675 176.195 174.900 -0.633 0.000 1.168 93 G CA 0.956 45.090 45.100 -1.609 0.000 0.771 93 G HN 0.285 nan 8.290 nan 0.000 0.551 94 K N -0.169 120.006 120.400 -0.375 0.000 2.057 94 K HA -0.204 4.116 4.320 0.000 0.000 0.207 94 K C 2.209 178.709 176.600 -0.168 0.000 1.049 94 K CA 1.657 57.824 56.287 -0.200 0.000 0.931 94 K CB -0.338 32.067 32.500 -0.158 0.000 0.714 94 K HN 0.468 nan 8.250 nan 0.000 0.440 95 H N -0.243 118.662 119.070 -0.275 0.000 2.265 95 H HA -0.170 4.386 4.556 0.000 0.000 0.295 95 H C 1.660 176.826 175.328 -0.269 0.000 1.084 95 H CA 2.653 58.527 56.048 -0.291 0.000 1.261 95 H CB -0.424 29.123 29.762 -0.358 0.000 1.360 95 H HN 0.184 nan 8.280 nan 0.000 0.487 96 F N 0.440 120.310 119.950 -0.133 0.000 2.171 96 F HA -0.151 4.376 4.527 0.000 0.000 0.300 96 F C 2.945 178.777 175.800 0.054 0.000 1.090 96 F CA 1.691 59.711 58.000 0.034 0.000 1.293 96 F CB -1.089 38.056 39.000 0.241 0.000 1.013 96 F HN 0.424 nan 8.300 nan 0.000 0.486 97 T N -2.007 112.641 114.554 0.157 0.000 2.737 97 T HA -0.146 4.204 4.350 0.000 0.000 0.265 97 T C 1.655 176.332 174.700 -0.038 0.000 1.038 97 T CA 1.478 63.633 62.100 0.092 0.000 1.144 97 T CB -0.568 68.350 68.868 0.083 0.000 0.866 97 T HN 0.353 nan 8.240 nan 0.000 0.434 98 E N 1.169 121.302 120.200 -0.111 0.000 2.158 98 E HA 0.095 4.446 4.350 0.000 0.000 0.191 98 E C 2.520 178.956 176.600 -0.275 0.000 0.982 98 E CA 0.592 56.895 56.400 -0.161 0.000 0.823 98 E CB -0.411 29.202 29.700 -0.146 0.000 0.766 98 E HN 0.674 nan 8.360 nan 0.000 0.468 99 G N 0.663 109.214 108.800 -0.415 0.000 2.509 99 G HA2 -0.100 3.861 3.960 0.000 0.000 0.218 99 G HA3 -0.100 3.861 3.960 0.000 0.000 0.218 99 G C 0.196 174.445 174.900 -1.085 0.000 1.124 99 G CA 0.278 44.923 45.100 -0.758 0.000 0.776 99 G HN 0.023 nan 8.290 nan 0.000 0.547 100 F N 0.058 119.766 119.950 -0.404 0.000 2.562 100 F HA 0.351 4.879 4.527 0.000 0.000 0.319 100 F C 0.338 175.727 175.800 -0.684 0.000 1.154 100 F CA -1.288 56.279 58.000 -0.721 0.000 0.931 100 F CB 1.888 40.315 39.000 -0.954 0.000 1.198 100 F HN -0.145 nan 8.300 nan 0.000 0.444 101 D N 1.886 122.023 120.400 -0.439 0.000 2.149 101 D HA -0.202 4.438 4.640 0.000 0.000 0.198 101 D C 1.811 178.037 176.300 -0.123 0.000 0.990 101 D CA 1.838 55.734 54.000 -0.173 0.000 0.839 101 D CB -0.121 40.693 40.800 0.024 0.000 0.948 101 D HN 0.782 nan 8.370 nan 0.000 0.460 102 W N 0.939 122.213 121.300 -0.044 0.000 3.047 102 W HA 0.230 4.890 4.660 0.000 0.000 0.250 102 W C 0.177 176.555 176.519 -0.235 0.000 1.314 102 W CA -0.301 56.888 57.345 -0.261 0.000 1.540 102 W CB -0.464 28.600 29.460 -0.659 0.000 1.127 102 W HN -0.355 nan 8.180 nan 0.000 0.679 103 V N 3.468 123.174 119.914 -0.347 0.000 2.353 103 V HA 0.085 4.206 4.120 0.000 0.000 0.264 103 V C 1.352 177.444 176.094 -0.003 0.000 1.049 103 V CA 0.634 62.890 62.300 -0.073 0.000 0.896 103 V CB 0.450 32.285 31.823 0.020 0.000 1.025 103 V HN 0.338 nan 8.190 nan 0.000 0.475 104 T N 0.912 115.481 114.554 0.025 0.000 3.065 104 T HA 0.471 4.821 4.350 0.000 0.000 0.252 104 T C 0.813 175.566 174.700 0.088 0.000 1.099 104 T CA 0.534 62.656 62.100 0.036 0.000 1.063 104 T CB 0.529 69.404 68.868 0.011 0.000 0.948 104 T HN 0.945 nan 8.240 nan 0.000 0.506 105 G N -1.131 107.756 108.800 0.144 0.000 2.364 105 G HA2 0.578 4.538 3.960 0.000 0.000 0.286 105 G HA3 0.578 4.538 3.960 0.000 0.000 0.286 105 G C -0.535 174.463 174.900 0.164 0.000 1.241 105 G CA -0.118 45.102 45.100 0.199 0.000 0.887 105 G HN 0.991 nan 8.290 nan 0.000 0.484 106 G N -1.297 107.481 108.800 -0.036 0.000 2.327 106 G HA2 0.589 4.549 3.960 0.000 0.000 0.291 106 G HA3 0.589 4.549 3.960 0.000 0.000 0.291 106 G C -1.742 172.667 174.900 -0.818 0.000 1.290 106 G CA -0.064 44.678 45.100 -0.596 0.000 0.857 106 G HN 0.838 nan 8.290 nan 0.000 0.520 107 R N -0.225 119.569 120.500 -1.175 0.000 2.502 107 R HA 0.520 4.860 4.340 0.000 0.000 0.300 107 R C -1.620 174.104 176.300 -0.960 0.000 0.984 107 R CA -0.815 54.841 56.100 -0.739 0.000 0.882 107 R CB 1.187 31.237 30.300 -0.418 0.000 1.180 107 R HN 0.531 nan 8.270 nan 0.000 0.444 108 W N 3.522 124.752 121.300 -0.117 0.000 2.600 108 W HA 0.662 5.322 4.660 0.000 0.000 0.325 108 W C -0.705 175.733 176.519 -0.135 0.000 1.034 108 W CA -0.765 56.503 57.345 -0.128 0.000 1.226 108 W CB 2.186 31.578 29.460 -0.113 0.000 1.379 108 W HN 0.634 nan 8.180 nan 0.000 0.466 109 A N 2.048 124.871 122.820 0.005 0.000 2.515 109 A HA 1.016 5.336 4.320 0.000 0.000 0.296 109 A C -1.423 176.125 177.584 -0.060 0.000 1.094 109 A CA -0.624 51.381 52.037 -0.052 0.000 0.718 109 A CB 1.923 20.865 19.000 -0.096 0.000 1.307 109 A HN 0.776 nan 8.150 nan 0.000 0.408 110 A N 0.441 123.199 122.820 -0.103 0.000 2.589 110 A HA 0.695 5.015 4.320 0.000 0.000 0.296 110 A C -1.197 176.254 177.584 -0.222 0.000 1.062 110 A CA -0.443 51.510 52.037 -0.141 0.000 0.686 110 A CB 1.179 20.104 19.000 -0.124 0.000 1.282 110 A HN 0.790 nan 8.150 nan 0.000 0.404 111 Q N 0.616 120.226 119.800 -0.316 0.000 2.274 111 Q HA 0.530 4.870 4.340 0.000 0.000 0.260 111 Q C -0.751 174.762 176.000 -0.812 0.000 0.974 111 Q CA -0.453 55.048 55.803 -0.503 0.000 0.876 111 Q CB 2.284 30.732 28.738 -0.483 0.000 1.297 111 Q HN 0.706 nan 8.270 nan 0.000 0.446 112 Q N 2.758 122.057 119.800 -0.836 0.000 2.331 112 Q HA 0.410 4.750 4.340 0.000 0.000 0.267 112 Q C -1.580 173.763 176.000 -1.094 0.000 1.006 112 Q CA -0.447 54.843 55.803 -0.855 0.000 0.818 112 Q CB 0.913 29.281 28.738 -0.616 0.000 1.276 112 Q HN 0.518 nan 8.270 nan 0.000 0.450 113 F N 3.306 123.010 119.950 -0.411 0.000 2.420 113 F HA 0.439 4.966 4.527 0.000 0.000 0.342 113 F C -0.340 175.224 175.800 -0.393 0.000 1.113 113 F CA -0.837 56.919 58.000 -0.407 0.000 1.059 113 F CB 0.893 39.784 39.000 -0.182 0.000 1.128 113 F HN 0.438 nan 8.300 nan 0.000 0.475 114 F N 1.331 121.336 119.950 0.092 0.000 2.384 114 F HA 0.389 4.916 4.527 0.000 0.000 0.338 114 F C -0.550 175.208 175.800 -0.070 0.000 1.103 114 F CA -0.709 57.334 58.000 0.072 0.000 1.157 114 F CB 0.868 39.906 39.000 0.065 0.000 1.167 114 F HN 0.381 nan 8.300 nan 0.000 0.529 115 W N 1.687 123.153 121.300 0.276 0.000 2.864 115 W HA 0.464 5.124 4.660 0.000 0.000 0.343 115 W C -1.048 175.611 176.519 0.232 0.000 1.109 115 W CA -0.555 56.909 57.345 0.199 0.000 1.192 115 W CB 1.416 30.924 29.460 0.079 0.000 1.426 115 W HN 0.283 nan 8.180 nan 0.000 0.529 116 D N 0.908 121.605 120.400 0.495 0.000 2.527 116 D HA 0.388 5.029 4.640 0.000 0.000 0.233 116 D C -0.340 176.213 176.300 0.420 0.000 1.063 116 D CA -0.961 53.260 54.000 0.368 0.000 0.880 116 D CB 1.752 42.681 40.800 0.216 0.000 1.457 116 D HN 0.120 nan 8.370 nan 0.000 0.475 117 R N 0.521 121.193 120.500 0.287 0.000 2.641 117 R HA 0.392 4.732 4.340 0.000 0.000 0.269 117 R C 0.151 176.475 176.300 0.040 0.000 1.074 117 R CA -0.309 55.837 56.100 0.077 0.000 1.133 117 R CB 0.874 31.169 30.300 -0.009 0.000 1.029 117 R HN 0.327 nan 8.270 nan 0.000 0.488 118 I N 2.887 123.428 120.570 -0.047 0.000 2.301 118 I HA 0.017 4.187 4.170 0.000 0.000 0.292 118 I C 0.062 176.174 176.117 -0.009 0.000 1.046 118 I CA 0.089 61.382 61.300 -0.011 0.000 1.282 118 I CB 0.492 38.466 38.000 -0.044 0.000 1.409 118 I HN 0.786 nan 8.210 nan 0.000 0.484 119 N N 4.366 123.071 118.700 0.007 0.000 2.721 119 N HA -0.255 4.485 4.740 0.000 0.000 0.249 119 N C 0.026 175.529 175.510 -0.012 0.000 1.072 119 N CA 0.764 53.816 53.050 0.002 0.000 0.710 119 N CB -0.829 37.660 38.487 0.004 0.000 0.993 119 N HN 0.832 nan 8.380 nan 0.000 0.547 120 D N -1.398 118.994 120.400 -0.014 0.000 2.945 120 D HA -0.256 4.384 4.640 0.000 0.000 0.225 120 D C -0.136 176.115 176.300 -0.082 0.000 1.158 120 D CA 1.039 55.019 54.000 -0.033 0.000 0.805 120 D CB -0.835 39.947 40.800 -0.030 0.000 1.098 120 D HN 0.607 nan 8.370 nan 0.000 0.426 121 H N 0.349 119.291 119.070 -0.214 0.000 2.790 121 H HA 0.067 4.623 4.556 0.000 0.000 0.358 121 H C 0.938 176.029 175.328 -0.395 0.000 1.103 121 H CA 0.776 56.636 56.048 -0.314 0.000 1.426 121 H CB 0.990 30.530 29.762 -0.372 0.000 1.424 121 H HN 0.073 nan 8.280 nan 0.000 0.599 122 D N 1.242 121.405 120.400 -0.395 0.000 2.178 122 D HA -0.141 4.499 4.640 0.000 0.000 0.201 122 D C 1.068 177.297 176.300 -0.118 0.000 0.980 122 D CA 1.510 55.382 54.000 -0.214 0.000 0.842 122 D CB 0.057 40.719 40.800 -0.230 0.000 0.948 122 D HN 0.754 nan 8.370 nan 0.000 0.472 123 H N -2.574 116.511 119.070 0.026 0.000 2.885 123 H HA 0.689 5.245 4.556 0.000 0.000 0.237 123 H C -0.807 174.269 175.328 -0.419 0.000 1.229 123 H CA -0.492 55.431 56.048 -0.209 0.000 0.947 123 H CB -0.084 29.485 29.762 -0.321 0.000 2.223 123 H HN -0.055 nan 8.280 nan 0.000 0.628 124 A N 1.283 123.567 122.820 -0.893 0.000 2.356 124 A HA 0.652 4.972 4.320 0.000 0.000 0.310 124 A C -1.621 175.508 177.584 -0.759 0.000 1.075 124 A CA -0.479 51.153 52.037 -0.675 0.000 0.746 124 A CB 1.290 19.778 19.000 -0.853 0.000 1.221 124 A HN 0.215 nan 8.150 nan 0.000 0.443 125 F N 0.507 120.476 119.950 0.031 0.000 2.650 125 F HA 0.767 5.294 4.527 0.000 0.000 0.320 125 F C 0.522 176.536 175.800 0.356 0.000 1.091 125 F CA -0.560 57.554 58.000 0.190 0.000 0.962 125 F CB 2.303 41.425 39.000 0.203 0.000 1.363 125 F HN 0.606 nan 8.300 nan 0.000 0.482 126 S N 0.762 116.836 115.700 0.623 0.000 2.541 126 S HA 0.652 5.123 4.470 0.000 0.000 0.280 126 S C -1.014 173.719 174.600 0.222 0.000 1.112 126 S CA -1.087 57.356 58.200 0.406 0.000 0.925 126 S CB 2.056 65.371 63.200 0.192 0.000 1.067 126 S HN 0.524 nan 8.310 nan 0.000 0.479 127 R N 2.238 122.571 120.500 -0.278 0.000 2.537 127 R HA 0.249 4.589 4.340 0.000 0.000 0.280 127 R C -0.341 175.803 176.300 -0.260 0.000 1.058 127 R CA -0.070 55.610 56.100 -0.699 0.000 1.057 127 R CB 0.048 29.823 30.300 -0.875 0.000 0.973 127 R HN 0.808 nan 8.270 nan 0.000 0.438 128 N N 2.806 121.403 118.700 -0.172 0.000 2.546 128 N HA 0.076 4.816 4.740 0.000 0.000 0.238 128 N C -0.389 175.120 175.510 -0.002 0.000 0.984 128 N CA -0.136 52.907 53.050 -0.012 0.000 0.935 128 N CB 0.642 39.186 38.487 0.095 0.000 1.122 128 N HN 0.366 nan 8.380 nan 0.000 0.510 129 K N 1.135 121.513 120.400 -0.037 0.000 2.437 129 K HA 0.159 4.479 4.320 0.000 0.000 0.198 129 K C 0.882 177.501 176.600 0.031 0.000 1.024 129 K CA -0.042 56.232 56.287 -0.022 0.000 1.148 129 K CB 0.429 32.885 32.500 -0.075 0.000 0.860 129 K HN 0.311 nan 8.250 nan 0.000 0.515 130 S N 1.535 117.268 115.700 0.055 0.000 2.555 130 S HA -0.087 4.383 4.470 0.000 0.000 0.230 130 S C 0.296 174.948 174.600 0.086 0.000 0.978 130 S CA 0.636 58.867 58.200 0.051 0.000 0.934 130 S CB -0.255 62.966 63.200 0.034 0.000 0.766 130 S HN 0.525 nan 8.310 nan 0.000 0.533 131 E N -1.151 119.147 120.200 0.163 0.000 2.396 131 E HA 0.504 4.854 4.350 0.000 0.000 0.280 131 E C -1.941 174.831 176.600 0.286 0.000 1.065 131 E CA -0.915 55.613 56.400 0.214 0.000 0.831 131 E CB 1.232 31.087 29.700 0.258 0.000 1.272 131 E HN -0.115 nan 8.360 nan 0.000 0.443 132 V N 1.259 121.310 119.914 0.228 0.000 2.531 132 V HA 0.490 4.610 4.120 0.000 0.000 0.301 132 V C -0.245 175.909 176.094 0.101 0.000 1.034 132 V CA -0.790 61.579 62.300 0.115 0.000 0.865 132 V CB 1.684 33.566 31.823 0.099 0.000 0.995 132 V HN 0.690 nan 8.190 nan 0.000 0.424 133 R N 2.755 123.204 120.500 -0.085 0.000 2.404 133 R HA 0.711 5.051 4.340 0.000 0.000 0.291 133 R C -0.164 176.015 176.300 -0.202 0.000 1.025 133 R CA -0.067 55.987 56.100 -0.077 0.000 0.991 133 R CB 1.457 31.537 30.300 -0.366 0.000 1.053 133 R HN 0.902 nan 8.270 nan 0.000 0.479 134 T N 0.130 114.606 114.554 -0.129 0.000 2.916 134 T HA 0.841 5.191 4.350 0.000 0.000 0.292 134 T C -0.953 173.626 174.700 -0.202 0.000 1.055 134 T CA -0.852 61.141 62.100 -0.179 0.000 1.009 134 T CB 2.006 70.790 68.868 -0.140 0.000 1.118 134 T HN 0.690 nan 8.240 nan 0.000 0.497 135 A N 1.023 123.725 122.820 -0.196 0.000 2.517 135 A HA 0.718 5.039 4.320 0.000 0.000 0.297 135 A C -1.374 176.112 177.584 -0.164 0.000 1.050 135 A CA -0.757 51.163 52.037 -0.194 0.000 0.694 135 A CB 1.702 20.586 19.000 -0.193 0.000 1.277 135 A HN 1.063 nan 8.150 nan 0.000 0.400 136 V N 2.301 122.115 119.914 -0.167 0.000 2.686 136 V HA 0.615 4.735 4.120 0.000 0.000 0.306 136 V C -1.113 174.919 176.094 -0.104 0.000 1.065 136 V CA -0.458 61.762 62.300 -0.134 0.000 0.894 136 V CB 1.644 33.362 31.823 -0.175 0.000 1.004 136 V HN 0.987 nan 8.190 nan 0.000 0.424 137 L N 3.940 125.157 121.223 -0.010 0.000 2.341 137 L HA 0.712 5.052 4.340 0.000 0.000 0.278 137 L C -0.411 176.537 176.870 0.129 0.000 1.005 137 L CA 0.290 55.168 54.840 0.064 0.000 0.818 137 L CB 1.674 43.809 42.059 0.127 0.000 1.259 137 L HN 0.716 nan 8.230 nan 0.000 0.418 138 E N 5.627 125.876 120.200 0.081 0.000 2.210 138 E HA 0.502 4.852 4.350 0.000 0.000 0.266 138 E C -1.293 175.399 176.600 0.154 0.000 0.883 138 E CA -0.536 55.913 56.400 0.081 0.000 0.761 138 E CB 2.370 32.066 29.700 -0.007 0.000 1.156 138 E HN 0.570 nan 8.360 nan 0.000 0.412 139 I N 1.661 122.366 120.570 0.226 0.000 2.433 139 I HA 0.215 4.386 4.170 0.000 0.000 0.292 139 I C -0.225 175.975 176.117 0.139 0.000 1.001 139 I CA -0.504 60.922 61.300 0.211 0.000 1.119 139 I CB 2.025 40.214 38.000 0.314 0.000 1.289 139 I HN 0.259 nan 8.210 nan 0.000 0.438 140 S N 4.475 120.231 115.700 0.093 0.000 2.664 140 S HA 0.621 5.091 4.470 0.000 0.000 0.262 140 S C 0.372 175.001 174.600 0.048 0.000 1.229 140 S CA 0.284 58.519 58.200 0.058 0.000 1.151 140 S CB 0.467 63.684 63.200 0.029 0.000 1.054 140 S HN 1.107 nan 8.310 nan 0.000 0.483 141 G N 3.896 112.726 108.800 0.049 0.000 2.634 141 G HA2 -0.367 3.594 3.960 0.000 0.000 0.318 141 G HA3 -0.367 3.594 3.960 0.000 0.000 0.318 141 G C 1.281 176.200 174.900 0.032 0.000 1.207 141 G CA 0.828 45.948 45.100 0.033 0.000 0.987 141 G HN 1.257 nan 8.290 nan 0.000 0.547 142 S N 0.729 116.443 115.700 0.024 0.000 2.489 142 S HA 0.135 4.605 4.470 0.000 0.000 0.228 142 S C 0.954 175.573 174.600 0.032 0.000 0.995 142 S CA 1.592 59.805 58.200 0.022 0.000 0.934 142 S CB -0.185 63.024 63.200 0.015 0.000 0.771 142 S HN 0.647 nan 8.310 nan 0.000 0.522 143 E N 0.686 120.911 120.200 0.041 0.000 2.227 143 E HA 0.383 4.733 4.350 0.000 0.000 0.268 143 E C -0.967 175.680 176.600 0.077 0.000 0.990 143 E CA -0.619 55.815 56.400 0.057 0.000 0.856 143 E CB 1.119 30.852 29.700 0.054 0.000 1.159 143 E HN 0.581 nan 8.360 nan 0.000 0.401 144 Q N 0.513 120.368 119.800 0.092 0.000 2.418 144 Q HA 0.771 5.111 4.340 0.000 0.000 0.282 144 Q C -1.833 174.232 176.000 0.108 0.000 1.044 144 Q CA -1.221 54.644 55.803 0.102 0.000 0.813 144 Q CB 1.940 30.727 28.738 0.082 0.000 1.428 144 Q HN 0.429 nan 8.270 nan 0.000 0.402 145 A N 1.999 124.870 122.820 0.085 0.000 2.486 145 A HA 0.788 5.108 4.320 0.000 0.000 0.300 145 A C -1.360 176.202 177.584 -0.037 0.000 1.048 145 A CA -0.738 51.305 52.037 0.010 0.000 0.696 145 A CB 1.404 20.350 19.000 -0.089 0.000 1.278 145 A HN 0.695 nan 8.150 nan 0.000 0.405 146 I N 1.678 122.242 120.570 -0.010 0.000 2.465 146 I HA 0.514 4.685 4.170 0.000 0.000 0.291 146 I C -0.925 175.142 176.117 -0.084 0.000 1.014 146 I CA -0.999 60.303 61.300 0.002 0.000 1.093 146 I CB 2.125 40.223 38.000 0.162 0.000 1.267 146 I HN 0.327 nan 8.210 nan 0.000 0.431 147 V N 5.261 125.033 119.914 -0.236 0.000 2.487 147 V HA 0.696 4.816 4.120 0.000 0.000 0.298 147 V C 0.089 175.932 176.094 -0.419 0.000 1.028 147 V CA -0.428 61.627 62.300 -0.408 0.000 0.860 147 V CB 1.661 33.142 31.823 -0.569 0.000 0.991 147 V HN 0.847 nan 8.190 nan 0.000 0.427 148 A N 3.526 125.916 122.820 -0.717 0.000 2.311 148 A HA 1.047 5.368 4.320 0.000 0.000 0.334 148 A C 0.204 176.972 177.584 -1.359 0.000 1.139 148 A CA 0.044 51.608 52.037 -0.788 0.000 0.830 148 A CB 1.809 20.524 19.000 -0.475 0.000 1.234 148 A HN 1.300 nan 8.150 nan 0.000 0.483 149 G N -1.036 107.228 108.800 -0.893 0.000 2.600 149 G HA2 0.553 4.513 3.960 0.000 0.000 0.293 149 G HA3 0.553 4.513 3.960 0.000 0.000 0.293 149 G C -1.725 173.155 174.900 -0.034 0.000 1.408 149 G CA -0.250 44.438 45.100 -0.687 0.000 0.782 149 G HN 1.146 nan 8.290 nan 0.000 0.482 150 I N -0.101 120.562 120.570 0.154 0.000 2.802 150 I HA 0.710 4.881 4.170 0.000 0.000 0.298 150 I C -1.056 175.153 176.117 0.153 0.000 1.176 150 I CA -0.841 60.627 61.300 0.281 0.000 1.025 150 I CB 2.267 40.472 38.000 0.342 0.000 1.243 150 I HN 0.887 nan 8.210 nan 0.000 0.424 151 E N 4.187 124.467 120.200 0.133 0.000 2.433 151 E HA 0.545 4.896 4.350 0.000 0.000 0.278 151 E C 0.077 176.718 176.600 0.069 0.000 0.976 151 E CA -0.569 55.875 56.400 0.073 0.000 0.793 151 E CB 1.687 31.415 29.700 0.047 0.000 1.311 151 E HN 0.923 nan 8.360 nan 0.000 0.460 152 G N 0.396 109.212 108.800 0.027 0.000 2.155 152 G HA2 -0.277 3.683 3.960 0.000 0.000 0.257 152 G HA3 -0.277 3.683 3.960 0.000 0.000 0.257 152 G C -0.244 174.659 174.900 0.005 0.000 0.983 152 G CA 0.544 45.653 45.100 0.014 0.000 0.676 152 G HN 0.429 nan 8.290 nan 0.000 0.528 153 L N 2.545 123.766 121.223 -0.004 0.000 2.302 153 L HA 0.628 4.968 4.340 0.000 0.000 0.285 153 L C 0.503 177.313 176.870 -0.101 0.000 1.090 153 L CA -0.281 54.540 54.840 -0.031 0.000 0.866 153 L CB 0.543 42.590 42.059 -0.020 0.000 1.244 153 L HN 0.074 nan 8.230 nan 0.000 0.435 154 T N 5.038 119.533 114.554 -0.100 0.000 2.780 154 T HA 0.552 4.902 4.350 0.000 0.000 0.294 154 T C -0.148 174.443 174.700 -0.182 0.000 0.949 154 T CA -0.197 61.819 62.100 -0.139 0.000 1.074 154 T CB 0.867 69.678 68.868 -0.096 0.000 0.910 154 T HN 0.509 nan 8.240 nan 0.000 0.501 155 V N 2.369 122.106 119.914 -0.295 0.000 3.001 155 V HA 0.909 5.029 4.120 0.000 0.000 0.314 155 V C -0.917 175.033 176.094 -0.240 0.000 1.099 155 V CA -1.194 60.885 62.300 -0.369 0.000 0.989 155 V CB 2.037 33.347 31.823 -0.854 0.000 1.040 155 V HN 0.837 nan 8.190 nan 0.000 0.434 156 L N 1.592 122.812 121.223 -0.005 0.000 2.513 156 L HA 0.665 5.005 4.340 0.000 0.000 0.261 156 L C -1.048 175.915 176.870 0.155 0.000 0.945 156 L CA -0.536 54.347 54.840 0.072 0.000 0.848 156 L CB 2.223 44.209 42.059 -0.121 0.000 1.334 156 L HN 0.843 nan 8.230 nan 0.000 0.407 157 K N 2.049 122.493 120.400 0.074 0.000 2.307 157 K HA 0.315 4.635 4.320 0.000 0.000 0.263 157 K C 0.623 177.143 176.600 -0.132 0.000 0.973 157 K CA -0.174 56.075 56.287 -0.065 0.000 0.846 157 K CB 1.898 34.262 32.500 -0.226 0.000 1.100 157 K HN 0.732 nan 8.250 nan 0.000 0.438 158 S N 0.600 116.232 115.700 -0.113 0.000 2.522 158 S HA -0.037 4.433 4.470 0.000 0.000 0.227 158 S C 0.926 175.475 174.600 -0.085 0.000 0.986 158 S CA 0.436 58.554 58.200 -0.136 0.000 0.929 158 S CB 0.148 63.303 63.200 -0.076 0.000 0.769 158 S HN 0.632 nan 8.310 nan 0.000 0.529 159 T N -1.196 113.320 114.554 -0.063 0.000 2.661 159 T HA 0.510 4.860 4.350 0.000 0.000 0.305 159 T C -0.074 174.599 174.700 -0.044 0.000 1.441 159 T CA 0.288 62.375 62.100 -0.022 0.000 0.999 159 T CB 0.828 69.712 68.868 0.026 0.000 1.650 159 T HN 1.118 nan 8.240 nan 0.000 0.489 160 G N 1.003 109.803 108.800 -0.001 0.000 2.212 160 G HA2 -0.011 3.950 3.960 0.000 0.000 0.255 160 G HA3 -0.011 3.950 3.960 0.000 0.000 0.255 160 G C -0.033 174.722 174.900 -0.241 0.000 1.062 160 G CA 0.797 45.891 45.100 -0.010 0.000 0.815 160 G HN 1.200 nan 8.290 nan 0.000 0.497 161 S N -0.837 114.741 115.700 -0.204 0.000 2.572 161 S HA 0.699 5.169 4.470 0.000 0.000 0.274 161 S C -0.512 174.026 174.600 -0.104 0.000 1.150 161 S CA -0.257 57.810 58.200 -0.222 0.000 0.944 161 S CB 1.620 64.725 63.200 -0.159 0.000 1.071 161 S HN 0.439 nan 8.310 nan 0.000 0.479 162 E N 1.879 122.025 120.200 -0.090 0.000 2.410 162 E HA 0.644 4.994 4.350 0.000 0.000 0.269 162 E C -1.851 174.837 176.600 0.145 0.000 0.937 162 E CA -0.856 55.581 56.400 0.062 0.000 0.793 162 E CB 2.082 31.840 29.700 0.096 0.000 1.314 162 E HN 0.425 nan 8.360 nan 0.000 0.447 163 F N 2.184 122.126 119.950 -0.013 0.000 3.240 163 F HA 0.254 4.781 4.527 0.000 0.000 0.370 163 F C -1.700 174.231 175.800 0.219 0.000 1.271 163 F CA -0.205 57.799 58.000 0.006 0.000 1.224 163 F CB 0.546 39.574 39.000 0.047 0.000 1.624 163 F HN 0.635 nan 8.300 nan 0.000 0.658 164 H N 1.536 120.516 119.070 -0.151 0.000 2.960 164 H HA 0.750 5.306 4.556 0.000 0.000 0.323 164 H C 0.528 175.658 175.328 -0.330 0.000 1.326 164 H CA -1.238 54.657 56.048 -0.254 0.000 1.124 164 H CB 1.462 31.139 29.762 -0.141 0.000 1.853 164 H HN 0.780 nan 8.280 nan 0.000 0.536 165 G N -0.607 108.032 108.800 -0.268 0.000 2.176 165 G HA2 -0.263 3.697 3.960 0.000 0.000 0.253 165 G HA3 -0.263 3.697 3.960 0.000 0.000 0.253 165 G C -0.012 174.752 174.900 -0.227 0.000 0.979 165 G CA 0.201 45.187 45.100 -0.189 0.000 0.641 165 G HN 0.850 nan 8.290 nan 0.000 0.530 166 F N 1.279 121.080 119.950 -0.249 0.000 2.418 166 F HA 0.709 5.236 4.527 0.000 0.000 0.341 166 F C -0.684 175.069 175.800 -0.079 0.000 1.120 166 F CA -2.899 54.993 58.000 -0.181 0.000 1.232 166 F CB -0.371 38.474 39.000 -0.259 0.000 1.175 166 F HN 0.044 nan 8.300 nan 0.000 0.569 167 P HA 0.181 nan 4.420 nan 0.000 0.269 167 P C -1.219 176.166 177.300 0.143 0.000 1.217 167 P CA -0.393 62.754 63.100 0.079 0.000 0.783 167 P CB 0.738 32.491 31.700 0.088 0.000 0.898 168 R N 1.467 122.008 120.500 0.068 0.000 2.435 168 R HA 0.326 4.666 4.340 0.000 0.000 0.308 168 R C -0.221 176.115 176.300 0.060 0.000 0.975 168 R CA -0.671 55.482 56.100 0.089 0.000 0.867 168 R CB 1.243 31.558 30.300 0.025 0.000 1.171 168 R HN 0.551 nan 8.270 nan 0.000 0.470 169 D N 1.232 121.680 120.400 0.081 0.000 2.569 169 D HA 0.079 4.719 4.640 0.000 0.000 0.266 169 D C 0.738 177.018 176.300 -0.033 0.000 1.164 169 D CA -0.958 53.063 54.000 0.035 0.000 1.071 169 D CB 0.677 41.530 40.800 0.088 0.000 1.183 169 D HN 0.348 nan 8.370 nan 0.000 0.613 170 K N -1.110 119.187 120.400 -0.172 0.000 2.442 170 K HA -0.163 4.157 4.320 0.000 0.000 0.198 170 K C 0.483 176.842 176.600 -0.401 0.000 1.044 170 K CA 1.141 57.231 56.287 -0.328 0.000 0.948 170 K CB -0.480 31.725 32.500 -0.490 0.000 0.762 170 K HN 0.354 nan 8.250 nan 0.000 0.472 171 Y N 1.542 121.864 120.300 0.037 0.000 2.458 171 Y HA 0.190 4.741 4.550 0.000 0.000 0.256 171 Y C 0.157 176.088 175.900 0.051 0.000 1.159 171 Y CA -0.298 57.824 58.100 0.037 0.000 1.261 171 Y CB 0.551 39.030 38.460 0.031 0.000 1.119 171 Y HN -0.108 nan 8.280 nan 0.000 0.524 172 T N 0.373 115.021 114.554 0.156 0.000 2.771 172 T HA 0.254 4.604 4.350 0.000 0.000 0.291 172 T C 1.118 175.900 174.700 0.136 0.000 0.954 172 T CA 0.171 62.370 62.100 0.166 0.000 1.045 172 T CB 1.138 70.126 68.868 0.200 0.000 0.917 172 T HN 0.400 nan 8.240 nan 0.000 0.484 173 T N 0.385 115.023 114.554 0.141 0.000 2.969 173 T HA 0.210 4.560 4.350 0.000 0.000 0.258 173 T C 0.540 175.328 174.700 0.147 0.000 0.962 173 T CA -0.484 61.685 62.100 0.116 0.000 0.903 173 T CB -0.096 68.823 68.868 0.085 0.000 1.177 173 T HN 0.313 nan 8.240 nan 0.000 0.511 174 L N 3.520 124.855 121.223 0.185 0.000 2.540 174 L HA 0.294 4.634 4.340 0.000 0.000 0.276 174 L C -0.149 176.922 176.870 0.335 0.000 1.212 174 L CA 0.372 55.344 54.840 0.221 0.000 0.893 174 L CB 0.185 42.324 42.059 0.133 0.000 1.138 174 L HN 0.180 nan 8.230 nan 0.000 0.491 175 Q N 4.306 124.269 119.800 0.272 0.000 2.243 175 Q HA 0.270 4.610 4.340 0.000 0.000 0.252 175 Q C -0.407 175.784 176.000 0.318 0.000 0.909 175 Q CA -0.297 55.649 55.803 0.238 0.000 0.922 175 Q CB 1.127 29.957 28.738 0.153 0.000 1.215 175 Q HN 0.642 nan 8.270 nan 0.000 0.427 176 E N 0.701 121.033 120.200 0.221 0.000 2.404 176 E HA 0.197 4.547 4.350 0.000 0.000 0.261 176 E C -0.260 176.468 176.600 0.214 0.000 1.074 176 E CA 0.283 56.812 56.400 0.216 0.000 0.917 176 E CB 0.769 30.468 29.700 -0.002 0.000 0.965 176 E HN 0.366 nan 8.360 nan 0.000 0.433 177 T N -0.507 114.209 114.554 0.271 0.000 2.894 177 T HA 0.246 4.596 4.350 0.000 0.000 0.309 177 T C 0.172 175.030 174.700 0.264 0.000 1.208 177 T CA -0.451 61.786 62.100 0.227 0.000 1.016 177 T CB 1.461 70.462 68.868 0.223 0.000 1.192 177 T HN 0.548 nan 8.240 nan 0.000 0.491 178 T N -0.551 114.121 114.554 0.197 0.000 3.044 178 T HA 0.357 4.707 4.350 0.000 0.000 0.260 178 T C -0.139 174.655 174.700 0.157 0.000 1.019 178 T CA -0.170 62.052 62.100 0.203 0.000 0.921 178 T CB 0.173 69.126 68.868 0.142 0.000 1.053 178 T HN 0.460 nan 8.240 nan 0.000 0.533 179 D N 1.412 121.896 120.400 0.141 0.000 2.616 179 D HA 0.368 5.008 4.640 0.000 0.000 0.238 179 D C -0.634 175.745 176.300 0.131 0.000 1.354 179 D CA -0.467 53.605 54.000 0.119 0.000 0.970 179 D CB 1.767 42.638 40.800 0.117 0.000 1.369 179 D HN 0.626 nan 8.370 nan 0.000 0.585 180 R N 2.231 122.786 120.500 0.092 0.000 2.752 180 R HA 0.616 4.956 4.340 0.000 0.000 0.271 180 R C -0.863 175.426 176.300 -0.018 0.000 1.026 180 R CA -0.901 55.255 56.100 0.092 0.000 0.901 180 R CB 0.871 31.227 30.300 0.092 0.000 1.243 180 R HN 0.159 nan 8.270 nan 0.000 0.463 181 I N 1.322 121.831 120.570 -0.102 0.000 2.532 181 I HA 0.241 4.412 4.170 0.000 0.000 0.292 181 I C -0.702 175.299 176.117 -0.194 0.000 1.014 181 I CA -1.017 60.124 61.300 -0.265 0.000 1.340 181 I CB 1.584 39.239 38.000 -0.576 0.000 1.422 181 I HN 0.425 nan 8.210 nan 0.000 0.528 182 L N 6.815 127.930 121.223 -0.179 0.000 2.377 182 L HA 0.684 5.024 4.340 0.000 0.000 0.270 182 L C -0.640 176.222 176.870 -0.014 0.000 0.991 182 L CA -0.086 54.699 54.840 -0.093 0.000 0.851 182 L CB 1.094 43.096 42.059 -0.095 0.000 1.218 182 L HN 0.618 nan 8.230 nan 0.000 0.420 183 A N 3.058 125.830 122.820 -0.079 0.000 2.371 183 A HA 0.900 5.220 4.320 0.000 0.000 0.311 183 A C -0.504 177.028 177.584 -0.086 0.000 1.068 183 A CA -0.280 51.702 52.037 -0.093 0.000 0.744 183 A CB 1.790 20.655 19.000 -0.225 0.000 1.239 183 A HN 0.635 nan 8.150 nan 0.000 0.435 184 T N 0.127 114.596 114.554 -0.142 0.000 2.762 184 T HA 0.514 4.864 4.350 0.000 0.000 0.301 184 T C -2.107 172.468 174.700 -0.208 0.000 1.299 184 T CA -0.564 61.438 62.100 -0.163 0.000 1.005 184 T CB 1.513 70.307 68.868 -0.124 0.000 1.377 184 T HN 0.547 nan 8.240 nan 0.000 0.504 185 D N 1.944 122.239 120.400 -0.175 0.000 2.381 185 D HA 0.414 5.054 4.640 0.000 0.000 0.235 185 D C -0.280 175.941 176.300 -0.131 0.000 1.068 185 D CA -0.149 53.760 54.000 -0.153 0.000 0.832 185 D CB 1.855 42.575 40.800 -0.133 0.000 1.101 185 D HN 0.325 nan 8.370 nan 0.000 0.515 186 V N 2.304 122.136 119.914 -0.138 0.000 2.415 186 V HA 0.121 4.241 4.120 0.000 0.000 0.267 186 V C 0.518 176.599 176.094 -0.022 0.000 1.042 186 V CA 0.232 62.476 62.300 -0.093 0.000 1.000 186 V CB 0.517 32.273 31.823 -0.113 0.000 1.015 186 V HN 0.416 nan 8.190 nan 0.000 0.478 187 S N 4.356 120.055 115.700 -0.002 0.000 2.669 187 S HA 0.780 5.250 4.470 0.000 0.000 0.315 187 S C -0.026 174.611 174.600 0.063 0.000 1.106 187 S CA -0.353 57.865 58.200 0.031 0.000 1.107 187 S CB 1.333 64.541 63.200 0.013 0.000 0.990 187 S HN 0.992 nan 8.310 nan 0.000 0.471 188 A N 3.907 126.800 122.820 0.122 0.000 2.414 188 A HA 0.887 5.208 4.320 0.000 0.000 0.306 188 A C -0.591 177.123 177.584 0.217 0.000 1.054 188 A CA -0.876 51.278 52.037 0.195 0.000 0.724 188 A CB 1.369 20.529 19.000 0.266 0.000 1.267 188 A HN 0.704 nan 8.150 nan 0.000 0.418 189 R N 0.447 121.083 120.500 0.226 0.000 2.574 189 R HA 0.562 4.902 4.340 0.000 0.000 0.288 189 R C -1.859 174.645 176.300 0.340 0.000 1.004 189 R CA -0.310 55.861 56.100 0.118 0.000 0.895 189 R CB 1.880 32.312 30.300 0.219 0.000 1.191 189 R HN 0.841 nan 8.270 nan 0.000 0.444 190 W N 1.582 122.941 121.300 0.098 0.000 2.883 190 W HA 0.576 5.236 4.660 0.000 0.000 0.335 190 W C -0.896 175.528 176.519 -0.157 0.000 1.083 190 W CA -1.253 56.099 57.345 0.012 0.000 1.233 190 W CB 0.859 30.244 29.460 -0.125 0.000 1.412 190 W HN 0.285 nan 8.180 nan 0.000 0.490 191 R N 3.024 123.595 120.500 0.118 0.000 2.265 191 R HA 0.368 4.708 4.340 0.000 0.000 0.319 191 R C -1.141 175.124 176.300 -0.058 0.000 1.006 191 R CA -0.636 55.407 56.100 -0.096 0.000 0.880 191 R CB 0.602 30.881 30.300 -0.036 0.000 1.077 191 R HN 0.662 nan 8.270 nan 0.000 0.454 192 Y N 2.388 122.761 120.300 0.121 0.000 2.304 192 Y HA 0.067 4.618 4.550 0.000 0.000 0.327 192 Y C 1.321 177.272 175.900 0.085 0.000 1.209 192 Y CA -0.336 57.853 58.100 0.149 0.000 1.299 192 Y CB 1.109 39.682 38.460 0.189 0.000 1.249 192 Y HN 0.648 nan 8.280 nan 0.000 0.519 193 N N -0.416 118.445 118.700 0.268 0.000 2.268 193 N HA 0.062 4.802 4.740 0.000 0.000 0.204 193 N C -0.121 175.476 175.510 0.145 0.000 1.124 193 N CA 0.153 53.306 53.050 0.171 0.000 0.838 193 N CB 0.698 39.272 38.487 0.146 0.000 0.994 193 N HN 0.541 nan 8.380 nan 0.000 0.489 194 T N -0.826 113.825 114.554 0.162 0.000 2.827 194 T HA 0.147 4.497 4.350 0.000 0.000 0.328 194 T C 0.320 175.070 174.700 0.083 0.000 1.598 194 T CA -0.599 61.559 62.100 0.097 0.000 1.043 194 T CB 1.435 70.334 68.868 0.051 0.000 1.447 194 T HN -0.053 nan 8.240 nan 0.000 0.491 195 V N 0.327 120.278 119.914 0.062 0.000 3.506 195 V HA 0.362 4.483 4.120 0.000 0.000 0.263 195 V C 0.946 177.010 176.094 -0.050 0.000 1.203 195 V CA 1.077 63.433 62.300 0.094 0.000 1.133 195 V CB -0.749 31.150 31.823 0.126 0.000 0.802 195 V HN 0.862 nan 8.190 nan 0.000 0.459 196 E N 1.562 121.705 120.200 -0.094 0.000 1.972 196 E HA 0.456 4.806 4.350 0.000 0.000 0.292 196 E C -0.587 175.840 176.600 -0.288 0.000 1.193 196 E CA -0.166 56.144 56.400 -0.151 0.000 1.228 196 E CB 0.368 30.021 29.700 -0.078 0.000 1.167 196 E HN 0.419 nan 8.360 nan 0.000 0.479 197 V N 1.576 121.132 119.914 -0.598 0.000 2.823 197 V HA 0.128 4.248 4.120 0.000 0.000 0.312 197 V C -0.277 175.278 176.094 -0.897 0.000 1.072 197 V CA -1.060 60.761 62.300 -0.799 0.000 0.937 197 V CB 2.098 33.190 31.823 -1.217 0.000 1.013 197 V HN 0.484 nan 8.190 nan 0.000 0.430 198 D N 2.241 122.346 120.400 -0.491 0.000 2.563 198 D HA 0.207 4.847 4.640 0.000 0.000 0.222 198 D C 0.890 177.081 176.300 -0.182 0.000 1.145 198 D CA -0.218 53.624 54.000 -0.263 0.000 1.001 198 D CB 0.145 40.888 40.800 -0.095 0.000 1.049 198 D HN 0.337 nan 8.370 nan 0.000 0.515 199 F N 1.109 121.049 119.950 -0.016 0.000 2.085 199 F HA -0.241 4.286 4.527 0.000 0.000 0.299 199 F C 2.067 177.968 175.800 0.169 0.000 1.096 199 F CA 1.220 59.251 58.000 0.052 0.000 1.227 199 F CB -0.446 38.576 39.000 0.037 0.000 0.983 199 F HN 0.273 nan 8.300 nan 0.000 0.482 200 D N -0.239 120.349 120.400 0.314 0.000 2.117 200 D HA -0.099 4.542 4.640 0.000 0.000 0.198 200 D C 2.327 178.779 176.300 0.253 0.000 0.982 200 D CA 1.440 55.602 54.000 0.269 0.000 0.828 200 D CB -0.634 40.280 40.800 0.191 0.000 0.967 200 D HN 0.240 nan 8.370 nan 0.000 0.464 201 A N 0.301 123.224 122.820 0.172 0.000 1.930 201 A HA -0.093 4.227 4.320 0.000 0.000 0.217 201 A C 2.455 180.126 177.584 0.145 0.000 1.175 201 A CA 1.022 53.140 52.037 0.135 0.000 0.627 201 A CB -0.601 18.450 19.000 0.084 0.000 0.815 201 A HN 0.137 nan 8.150 nan 0.000 0.443 202 V N -1.320 118.682 119.914 0.147 0.000 2.307 202 V HA -0.274 3.847 4.120 0.000 0.000 0.245 202 V C 2.340 178.489 176.094 0.092 0.000 1.045 202 V CA 2.021 64.354 62.300 0.056 0.000 1.024 202 V CB -1.124 30.761 31.823 0.103 0.000 0.651 202 V HN 0.711 nan 8.190 nan 0.000 0.449 203 Y N 1.651 122.095 120.300 0.240 0.000 2.114 203 Y HA -0.303 4.247 4.550 0.000 0.000 0.282 203 Y C 2.417 178.405 175.900 0.147 0.000 1.165 203 Y CA 1.951 60.249 58.100 0.330 0.000 1.148 203 Y CB -0.571 38.128 38.460 0.399 0.000 0.972 203 Y HN 0.147 nan 8.280 nan 0.000 0.504 204 A N -0.934 122.008 122.820 0.204 0.000 1.908 204 A HA -0.230 4.090 4.320 0.000 0.000 0.218 204 A C 2.492 180.043 177.584 -0.055 0.000 1.181 204 A CA 2.067 54.139 52.037 0.057 0.000 0.627 204 A CB -1.427 17.644 19.000 0.119 0.000 0.818 204 A HN 0.544 nan 8.150 nan 0.000 0.445 205 S N -0.769 114.919 115.700 -0.020 0.000 2.355 205 S HA -0.119 4.352 4.470 0.000 0.000 0.222 205 S C 1.930 176.469 174.600 -0.102 0.000 1.031 205 S CA 1.585 59.786 58.200 0.002 0.000 0.993 205 S CB -0.510 62.796 63.200 0.177 0.000 0.859 205 S HN 0.298 nan 8.310 nan 0.000 0.453 206 V N 2.660 122.390 119.914 -0.306 0.000 2.332 206 V HA -0.160 3.960 4.120 0.000 0.000 0.248 206 V C 2.689 178.545 176.094 -0.397 0.000 1.055 206 V CA 2.268 64.263 62.300 -0.510 0.000 1.038 206 V CB -0.849 30.284 31.823 -1.150 0.000 0.651 206 V HN 0.510 nan 8.190 nan 0.000 0.450 207 R N 0.376 120.636 120.500 -0.401 0.000 2.083 207 R HA -0.168 4.172 4.340 0.000 0.000 0.237 207 R C 2.348 178.545 176.300 -0.171 0.000 1.137 207 R CA 2.082 58.001 56.100 -0.302 0.000 0.951 207 R CB -0.860 29.215 30.300 -0.376 0.000 0.851 207 R HN 0.516 nan 8.270 nan 0.000 0.434 208 G N 0.973 109.692 108.800 -0.136 0.000 2.422 208 G HA2 -0.217 3.744 3.960 0.000 0.000 0.218 208 G HA3 -0.217 3.744 3.960 0.000 0.000 0.218 208 G C 1.512 176.374 174.900 -0.063 0.000 1.146 208 G CA 0.735 45.789 45.100 -0.076 0.000 0.769 208 G HN 0.260 nan 8.290 nan 0.000 0.547 209 L N -0.190 120.984 121.223 -0.081 0.000 2.093 209 L HA 0.032 4.372 4.340 0.000 0.000 0.208 209 L C 2.890 179.724 176.870 -0.060 0.000 1.085 209 L CA 0.434 55.234 54.840 -0.066 0.000 0.755 209 L CB -0.371 41.643 42.059 -0.075 0.000 0.904 209 L HN 0.185 nan 8.230 nan 0.000 0.435 210 L N -0.569 120.602 121.223 -0.088 0.000 2.017 210 L HA -0.230 4.110 4.340 0.000 0.000 0.208 210 L C 2.516 179.392 176.870 0.010 0.000 1.073 210 L CA 1.228 56.037 54.840 -0.051 0.000 0.745 210 L CB -0.454 41.557 42.059 -0.081 0.000 0.894 210 L HN 0.250 nan 8.230 nan 0.000 0.432 211 L N -0.194 121.023 121.223 -0.009 0.000 2.046 211 L HA -0.239 4.102 4.340 0.000 0.000 0.208 211 L C 2.718 179.646 176.870 0.096 0.000 1.077 211 L CA 1.370 56.233 54.840 0.039 0.000 0.747 211 L CB -0.492 41.565 42.059 -0.002 0.000 0.896 211 L HN 0.275 nan 8.230 nan 0.000 0.432 212 K N 0.370 120.794 120.400 0.041 0.000 2.025 212 K HA -0.175 4.145 4.320 0.000 0.000 0.207 212 K C 2.164 178.787 176.600 0.037 0.000 1.049 212 K CA 1.330 57.636 56.287 0.032 0.000 0.933 212 K CB -0.075 32.426 32.500 0.002 0.000 0.714 212 K HN 0.246 nan 8.250 nan 0.000 0.438 213 A N 0.861 123.703 122.820 0.036 0.000 1.877 213 A HA -0.169 4.151 4.320 0.000 0.000 0.216 213 A C 2.015 179.628 177.584 0.048 0.000 1.186 213 A CA 1.437 53.490 52.037 0.028 0.000 0.620 213 A CB -0.884 18.126 19.000 0.016 0.000 0.822 213 A HN 0.540 nan 8.150 nan 0.000 0.443 214 F N 1.094 121.023 119.950 -0.036 0.000 2.095 214 F HA -0.132 4.395 4.527 0.000 0.000 0.298 214 F C 2.456 178.236 175.800 -0.034 0.000 1.104 214 F CA 1.552 59.530 58.000 -0.037 0.000 1.232 214 F CB -0.441 38.532 39.000 -0.045 0.000 0.987 214 F HN 0.241 nan 8.300 nan 0.000 0.475 215 A N -0.046 122.773 122.820 -0.003 0.000 1.897 215 A HA -0.126 4.194 4.320 0.000 0.000 0.215 215 A C 2.014 179.525 177.584 -0.122 0.000 1.181 215 A CA 1.626 53.608 52.037 -0.092 0.000 0.620 215 A CB -0.741 18.302 19.000 0.071 0.000 0.821 215 A HN 0.579 nan 8.150 nan 0.000 0.443 216 E N -0.344 119.819 120.200 -0.062 0.000 2.489 216 E HA 0.037 4.387 4.350 0.000 0.000 0.193 216 E C -0.357 176.220 176.600 -0.038 0.000 1.057 216 E CA 0.073 56.449 56.400 -0.041 0.000 0.866 216 E CB 0.091 29.782 29.700 -0.015 0.000 0.916 216 E HN 0.355 nan 8.360 nan 0.000 0.500 217 T N 1.003 115.511 114.554 -0.075 0.000 2.749 217 T HA 0.060 4.410 4.350 0.000 0.000 0.295 217 T C -0.461 174.207 174.700 -0.054 0.000 0.936 217 T CA -0.326 61.746 62.100 -0.046 0.000 1.060 217 T CB 0.405 69.241 68.868 -0.053 0.000 0.904 217 T HN 0.116 nan 8.240 nan 0.000 0.500 218 H N 2.847 121.877 119.070 -0.067 0.000 3.160 218 H HA 0.304 4.861 4.556 0.000 0.000 0.257 218 H C 0.447 175.746 175.328 -0.048 0.000 1.140 218 H CA 0.051 56.065 56.048 -0.057 0.000 1.492 218 H CB 0.046 29.793 29.762 -0.024 0.000 1.529 218 H HN 0.479 nan 8.280 nan 0.000 0.490 219 S N 4.766 120.256 115.700 -0.351 0.000 2.505 219 S HA 0.123 4.594 4.470 0.000 0.000 0.276 219 S C 1.067 175.522 174.600 -0.242 0.000 1.274 219 S CA -0.647 57.407 58.200 -0.244 0.000 1.053 219 S CB 0.165 63.233 63.200 -0.220 0.000 0.919 219 S HN 0.807 nan 8.310 nan 0.000 0.490 220 L N 3.765 124.927 121.223 -0.101 0.000 2.664 220 L HA 0.495 4.835 4.340 0.000 0.000 0.233 220 L C 0.568 177.460 176.870 0.037 0.000 1.113 220 L CA -0.011 54.793 54.840 -0.060 0.000 0.896 220 L CB 0.138 42.179 42.059 -0.030 0.000 1.163 220 L HN 0.756 nan 8.230 nan 0.000 0.497 221 A N -0.743 122.093 122.820 0.026 0.000 2.586 221 A HA 0.253 4.573 4.320 0.000 0.000 0.296 221 A C 0.037 177.609 177.584 -0.020 0.000 1.040 221 A CA -0.607 51.461 52.037 0.052 0.000 0.701 221 A CB 0.559 19.637 19.000 0.129 0.000 1.277 221 A HN -0.036 nan 8.150 nan 0.000 0.413 222 L N 0.447 121.628 121.223 -0.070 0.000 2.079 222 L HA -0.246 4.094 4.340 0.000 0.000 0.210 222 L C 2.489 179.363 176.870 0.006 0.000 1.081 222 L CA 2.241 57.057 54.840 -0.040 0.000 0.752 222 L CB -0.149 41.868 42.059 -0.070 0.000 0.896 222 L HN 1.049 nan 8.230 nan 0.000 0.433 223 Q N -0.662 119.142 119.800 0.007 0.000 2.096 223 Q HA -0.309 4.031 4.340 0.000 0.000 0.204 223 Q C 2.079 178.120 176.000 0.068 0.000 0.982 223 Q CA 2.058 57.882 55.803 0.035 0.000 0.850 223 Q CB -0.268 28.485 28.738 0.026 0.000 0.901 223 Q HN 0.513 nan 8.270 nan 0.000 0.422 224 Q N -0.406 119.426 119.800 0.053 0.000 2.046 224 Q HA -0.162 4.178 4.340 0.000 0.000 0.200 224 Q C 1.726 177.790 176.000 0.107 0.000 0.975 224 Q CA 1.726 57.575 55.803 0.077 0.000 0.836 224 Q CB 0.000 28.763 28.738 0.040 0.000 0.896 224 Q HN 0.389 nan 8.270 nan 0.000 0.428 225 T N 1.402 115.989 114.554 0.055 0.000 2.684 225 T HA -0.216 4.134 4.350 0.000 0.000 0.267 225 T C 1.711 176.465 174.700 0.090 0.000 1.036 225 T CA 1.688 63.817 62.100 0.047 0.000 1.148 225 T CB -0.253 68.626 68.868 0.017 0.000 0.863 225 T HN 0.388 nan 8.240 nan 0.000 0.436 226 M N -0.197 119.462 119.600 0.098 0.000 2.086 226 M HA -0.153 4.327 4.480 0.000 0.000 0.261 226 M C 2.161 178.518 176.300 0.095 0.000 1.067 226 M CA 1.715 57.069 55.300 0.090 0.000 1.116 226 M CB -0.313 32.332 32.600 0.075 0.000 1.348 226 M HN 0.322 nan 8.290 nan 0.000 0.407 227 Y N 1.488 121.794 120.300 0.009 0.000 2.128 227 Y HA -0.280 4.271 4.550 0.000 0.000 0.284 227 Y C 2.186 178.090 175.900 0.006 0.000 1.154 227 Y CA 2.162 60.266 58.100 0.006 0.000 1.149 227 Y CB -0.276 38.188 38.460 0.006 0.000 0.976 227 Y HN 0.315 nan 8.280 nan 0.000 0.505 228 E N -0.047 120.184 120.200 0.051 0.000 2.110 228 E HA -0.221 4.129 4.350 0.000 0.000 0.193 228 E C 2.266 178.819 176.600 -0.077 0.000 0.988 228 E CA 1.679 58.060 56.400 -0.033 0.000 0.804 228 E CB -0.476 29.250 29.700 0.044 0.000 0.745 228 E HN 0.620 nan 8.360 nan 0.000 0.458 229 M N -0.117 119.465 119.600 -0.031 0.000 2.086 229 M HA -0.089 4.391 4.480 0.000 0.000 0.261 229 M C 2.378 178.628 176.300 -0.084 0.000 1.067 229 M CA 1.846 57.128 55.300 -0.030 0.000 1.116 229 M CB -0.565 32.047 32.600 0.020 0.000 1.348 229 M HN 0.139 nan 8.290 nan 0.000 0.407 230 G N -0.236 108.498 108.800 -0.110 0.000 2.402 230 G HA2 -0.214 3.746 3.960 0.000 0.000 0.216 230 G HA3 -0.214 3.746 3.960 0.000 0.000 0.216 230 G C 1.588 176.373 174.900 -0.191 0.000 1.162 230 G CA 0.730 45.749 45.100 -0.135 0.000 0.777 230 G HN 0.376 nan 8.290 nan 0.000 0.539 231 R N 0.512 120.829 120.500 -0.305 0.000 2.081 231 R HA 0.004 4.345 4.340 0.000 0.000 0.235 231 R C 2.846 179.050 176.300 -0.161 0.000 1.131 231 R CA 1.453 57.377 56.100 -0.294 0.000 0.960 231 R CB -0.382 29.672 30.300 -0.410 0.000 0.856 231 R HN 0.276 nan 8.270 nan 0.000 0.436 232 A N 0.137 122.878 122.820 -0.132 0.000 1.978 232 A HA -0.115 4.205 4.320 0.000 0.000 0.220 232 A C 2.204 179.739 177.584 -0.082 0.000 1.170 232 A CA 1.643 53.625 52.037 -0.092 0.000 0.636 232 A CB -0.404 18.552 19.000 -0.074 0.000 0.810 232 A HN 0.240 nan 8.150 nan 0.000 0.448 233 V N 0.094 119.953 119.914 -0.091 0.000 2.283 233 V HA -0.219 3.901 4.120 0.000 0.000 0.243 233 V C 2.398 178.485 176.094 -0.012 0.000 1.039 233 V CA 1.876 64.136 62.300 -0.067 0.000 1.016 233 V CB -0.651 31.068 31.823 -0.173 0.000 0.650 233 V HN 0.572 nan 8.190 nan 0.000 0.449 234 I N 0.002 120.545 120.570 -0.044 0.000 2.286 234 I HA -0.233 3.937 4.170 0.000 0.000 0.248 234 I C 2.481 178.586 176.117 -0.020 0.000 1.115 234 I CA 1.585 62.876 61.300 -0.015 0.000 1.392 234 I CB -0.429 37.554 38.000 -0.028 0.000 1.065 234 I HN 0.407 nan 8.210 nan 0.000 0.418 235 E N 0.091 120.261 120.200 -0.051 0.000 2.274 235 E HA -0.129 4.221 4.350 0.000 0.000 0.194 235 E C 1.902 178.450 176.600 -0.086 0.000 0.996 235 E CA 1.363 57.729 56.400 -0.057 0.000 0.840 235 E CB 0.034 29.696 29.700 -0.063 0.000 0.772 235 E HN 0.466 nan 8.360 nan 0.000 0.491 236 T N -0.830 113.647 114.554 -0.127 0.000 3.044 236 T HA 0.021 4.371 4.350 0.000 0.000 0.255 236 T C -0.056 174.364 174.700 -0.466 0.000 1.073 236 T CA 0.479 62.406 62.100 -0.289 0.000 1.125 236 T CB 0.079 68.731 68.868 -0.361 0.000 0.908 236 T HN 0.116 nan 8.240 nan 0.000 0.480 237 H N 0.563 119.609 119.070 -0.040 0.000 2.762 237 H HA 0.307 4.863 4.556 0.000 0.000 0.310 237 H C -2.072 173.270 175.328 0.023 0.000 1.004 237 H CA -1.961 54.082 56.048 -0.008 0.000 1.267 237 H CB 1.706 31.463 29.762 -0.007 0.000 1.437 237 H HN -0.061 nan 8.280 nan 0.000 0.498 238 P HA -0.183 nan 4.420 nan 0.000 0.220 238 P C 1.335 178.712 177.300 0.128 0.000 1.148 238 P CA 0.942 64.094 63.100 0.086 0.000 0.803 238 P CB 0.464 32.194 31.700 0.050 0.000 0.782 239 E N -0.209 120.097 120.200 0.176 0.000 2.478 239 E HA -0.063 4.287 4.350 0.000 0.000 0.198 239 E C 0.441 177.233 176.600 0.320 0.000 1.046 239 E CA 0.529 57.062 56.400 0.222 0.000 0.870 239 E CB -0.439 29.383 29.700 0.203 0.000 0.818 239 E HN 0.305 nan 8.360 nan 0.000 0.527 240 I N 2.031 122.756 120.570 0.258 0.000 2.339 240 I HA 0.107 4.277 4.170 0.000 0.000 0.290 240 I C 0.138 176.341 176.117 0.143 0.000 0.994 240 I CA -0.499 60.919 61.300 0.197 0.000 1.191 240 I CB 1.495 39.563 38.000 0.113 0.000 1.343 240 I HN -0.253 nan 8.210 nan 0.000 0.458 241 D N 4.054 124.540 120.400 0.143 0.000 2.355 241 D HA 0.036 4.677 4.640 0.000 0.000 0.206 241 D C -0.035 176.340 176.300 0.124 0.000 1.010 241 D CA 0.804 54.880 54.000 0.127 0.000 0.875 241 D CB 0.552 41.435 40.800 0.137 0.000 0.966 241 D HN 0.716 nan 8.370 nan 0.000 0.512 242 E N -0.593 119.697 120.200 0.151 0.000 2.388 242 E HA 0.391 4.742 4.350 0.000 0.000 0.282 242 E C -1.355 175.355 176.600 0.183 0.000 1.026 242 E CA -0.823 55.660 56.400 0.139 0.000 0.820 242 E CB 1.561 31.351 29.700 0.151 0.000 1.226 242 E HN -0.046 nan 8.360 nan 0.000 0.432 243 I N 1.048 121.681 120.570 0.105 0.000 2.533 243 I HA 0.465 4.635 4.170 0.000 0.000 0.290 243 I C -1.624 174.496 176.117 0.006 0.000 1.056 243 I CA -0.736 60.648 61.300 0.140 0.000 1.057 243 I CB 1.524 39.598 38.000 0.123 0.000 1.240 243 I HN 0.523 nan 8.210 nan 0.000 0.423 244 K N 8.102 128.479 120.400 -0.038 0.000 2.221 244 K HA 0.695 5.015 4.320 0.000 0.000 0.258 244 K C -1.246 175.335 176.600 -0.032 0.000 0.944 244 K CA -0.713 55.480 56.287 -0.157 0.000 0.823 244 K CB 2.330 34.558 32.500 -0.455 0.000 1.113 244 K HN 0.568 nan 8.250 nan 0.000 0.431 245 M N 0.864 120.445 119.600 -0.032 0.000 2.518 245 M HA 0.253 4.733 4.480 0.000 0.000 0.300 245 M C -0.847 175.448 176.300 -0.008 0.000 1.175 245 M CA -0.734 54.569 55.300 0.004 0.000 0.890 245 M CB 2.513 35.125 32.600 0.019 0.000 1.710 245 M HN 0.432 nan 8.290 nan 0.000 0.453 246 S N 3.553 119.255 115.700 0.002 0.000 2.745 246 S HA 0.659 5.129 4.470 0.000 0.000 0.283 246 S C -1.426 173.173 174.600 -0.002 0.000 1.170 246 S CA -0.644 57.557 58.200 0.002 0.000 1.119 246 S CB 0.352 63.557 63.200 0.008 0.000 1.035 246 S HN 0.651 nan 8.310 nan 0.000 0.483 247 L N 7.007 128.228 121.223 -0.002 0.000 2.298 247 L HA 0.581 4.921 4.340 0.000 0.000 0.284 247 L C -2.239 174.622 176.870 -0.014 0.000 1.013 247 L CA -2.115 52.713 54.840 -0.019 0.000 0.824 247 L CB 2.104 44.156 42.059 -0.011 0.000 1.221 247 L HN 0.439 nan 8.230 nan 0.000 0.418 248 P HA 0.110 nan 4.420 nan 0.000 0.282 248 P C -1.098 176.151 177.300 -0.084 0.000 1.249 248 P CA -0.590 62.504 63.100 -0.010 0.000 0.806 248 P CB 1.438 33.048 31.700 -0.150 0.000 0.984 249 N N 2.753 121.388 118.700 -0.109 0.000 2.558 249 N HA 0.090 4.831 4.740 0.000 0.000 0.233 249 N C -0.532 174.703 175.510 -0.459 0.000 1.038 249 N CA -0.196 52.711 53.050 -0.239 0.000 0.934 249 N CB 0.026 38.377 38.487 -0.228 0.000 1.175 249 N HN 0.201 nan 8.380 nan 0.000 0.512 250 K N 3.000 123.226 120.400 -0.290 0.000 2.167 250 K HA 0.091 4.411 4.320 0.000 0.000 0.275 250 K C -0.346 176.150 176.600 -0.174 0.000 1.103 250 K CA -0.289 55.849 56.287 -0.248 0.000 0.963 250 K CB -0.101 32.326 32.500 -0.122 0.000 1.243 250 K HN 0.505 nan 8.250 nan 0.000 0.407 251 H N 1.684 120.675 119.070 -0.132 0.000 3.070 251 H HA -0.030 4.526 4.556 0.000 0.000 0.313 251 H C -0.410 174.658 175.328 -0.434 0.000 0.997 251 H CA 0.153 55.979 56.048 -0.370 0.000 1.438 251 H CB 0.231 29.586 29.762 -0.679 0.000 1.455 251 H HN 0.403 nan 8.280 nan 0.000 0.575 252 H N 3.315 122.177 119.070 -0.346 0.000 2.718 252 H HA 0.176 4.732 4.556 0.000 0.000 0.295 252 H C -0.812 174.509 175.328 -0.013 0.000 1.051 252 H CA -0.651 55.297 56.048 -0.167 0.000 1.260 252 H CB -0.117 29.516 29.762 -0.215 0.000 1.403 252 H HN 0.458 nan 8.280 nan 0.000 0.488 253 F N 2.475 122.593 119.950 0.279 0.000 2.438 253 F HA 0.085 4.612 4.527 0.000 0.000 0.356 253 F C 0.504 176.494 175.800 0.316 0.000 1.099 253 F CA -0.772 57.403 58.000 0.291 0.000 1.185 253 F CB 0.489 39.630 39.000 0.235 0.000 1.115 253 F HN 0.349 nan 8.300 nan 0.000 0.526 254 L N 5.365 126.807 121.223 0.365 0.000 2.433 254 L HA 0.220 4.561 4.340 0.000 0.000 0.275 254 L C -0.343 176.550 176.870 0.039 0.000 1.128 254 L CA 0.096 54.918 54.840 -0.031 0.000 0.875 254 L CB 0.030 42.071 42.059 -0.032 0.000 1.171 254 L HN 0.342 nan 8.230 nan 0.000 0.463 255 V N 4.563 124.465 119.914 -0.021 0.000 2.585 255 V HA 0.028 4.148 4.120 0.000 0.000 0.296 255 V C 0.252 176.321 176.094 -0.041 0.000 1.035 255 V CA -0.395 61.916 62.300 0.019 0.000 1.084 255 V CB 0.935 32.780 31.823 0.036 0.000 0.953 255 V HN 0.759 nan 8.190 nan 0.000 0.483 256 D N 4.433 124.799 120.400 -0.056 0.000 2.336 256 D HA 0.229 4.869 4.640 0.000 0.000 0.249 256 D C 0.517 176.696 176.300 -0.202 0.000 1.213 256 D CA 0.085 54.020 54.000 -0.109 0.000 0.870 256 D CB 0.723 41.456 40.800 -0.110 0.000 1.076 256 D HN 0.461 nan 8.370 nan 0.000 0.483 257 L N 3.005 124.125 121.223 -0.172 0.000 2.693 257 L HA 0.131 4.471 4.340 0.000 0.000 0.235 257 L C 1.989 178.717 176.870 -0.237 0.000 1.127 257 L CA -0.133 54.579 54.840 -0.213 0.000 0.914 257 L CB 0.025 42.086 42.059 0.004 0.000 1.193 257 L HN 0.400 nan 8.230 nan 0.000 0.502 258 Q N 0.831 120.514 119.800 -0.194 0.000 2.152 258 Q HA -0.193 4.147 4.340 0.000 0.000 0.206 258 Q C -0.579 175.324 176.000 -0.162 0.000 0.985 258 Q CA 1.706 57.431 55.803 -0.129 0.000 0.863 258 Q CB -0.882 27.798 28.738 -0.097 0.000 0.904 258 Q HN 0.398 nan 8.270 nan 0.000 0.422 259 P HA -0.156 nan 4.420 nan 0.000 0.223 259 P C -0.026 177.235 177.300 -0.065 0.000 1.144 259 P CA 1.195 64.127 63.100 -0.281 0.000 0.783 259 P CB 0.015 31.425 31.700 -0.483 0.000 0.771 260 F N -2.783 117.164 119.950 -0.006 0.000 2.653 260 F HA 0.365 4.892 4.527 0.001 0.000 0.304 260 F C 1.618 177.416 175.800 -0.003 0.000 1.092 260 F CA -0.185 57.812 58.000 -0.005 0.000 1.279 260 F CB 0.028 39.025 39.000 -0.006 0.000 1.044 260 F HN -0.070 nan 8.300 nan 0.000 0.564 261 G N 1.138 110.011 108.800 0.123 0.000 2.168 261 G HA2 -0.283 3.677 3.960 0.000 0.000 0.263 261 G HA3 -0.283 3.677 3.960 0.000 0.000 0.263 261 G C -0.063 174.876 174.900 0.065 0.000 0.977 261 G CA -0.153 44.991 45.100 0.074 0.000 0.659 261 G HN 0.433 nan 8.290 nan 0.000 0.533 262 Q N 0.743 120.590 119.800 0.079 0.000 2.274 262 Q HA 0.514 4.854 4.340 0.000 0.000 0.260 262 Q C -0.249 175.765 176.000 0.023 0.000 0.974 262 Q CA -0.593 55.247 55.803 0.062 0.000 0.876 262 Q CB 1.620 30.418 28.738 0.100 0.000 1.297 262 Q HN 0.520 nan 8.270 nan 0.000 0.446 263 D N 0.650 121.059 120.400 0.016 0.000 2.432 263 D HA 0.178 4.819 4.640 0.000 0.000 0.258 263 D C -0.545 175.751 176.300 -0.007 0.000 1.146 263 D CA -0.621 53.379 54.000 -0.001 0.000 1.015 263 D CB 0.783 41.585 40.800 0.004 0.000 1.107 263 D HN 0.341 nan 8.370 nan 0.000 0.529 264 N N 0.047 118.732 118.700 -0.023 0.000 2.675 264 N HA 0.226 4.966 4.740 0.000 0.000 0.254 264 N C -2.719 172.763 175.510 -0.046 0.000 1.224 264 N CA -1.484 51.537 53.050 -0.049 0.000 0.777 264 N CB 1.384 39.816 38.487 -0.091 0.000 1.256 264 N HN 0.167 nan 8.380 nan 0.000 0.531 265 P HA 0.208 nan 4.420 nan 0.000 0.230 265 P C -0.817 176.501 177.300 0.030 0.000 1.791 265 P CA -0.035 63.072 63.100 0.013 0.000 1.020 265 P CB -0.525 31.191 31.700 0.026 0.000 1.977 266 N N 1.206 119.905 118.700 -0.001 0.000 2.725 266 N HA -0.163 4.577 4.740 0.000 0.000 0.251 266 N C 0.454 176.056 175.510 0.152 0.000 1.031 266 N CA 0.903 54.006 53.050 0.089 0.000 0.720 266 N CB -1.260 37.362 38.487 0.226 0.000 0.930 266 N HN 0.552 nan 8.380 nan 0.000 0.543 267 E N -0.823 119.333 120.200 -0.075 0.000 2.354 267 E HA 0.136 4.486 4.350 0.000 0.000 0.203 267 E C 0.043 176.659 176.600 0.026 0.000 0.841 267 E CA 0.288 56.735 56.400 0.078 0.000 1.046 267 E CB 0.741 30.473 29.700 0.052 0.000 1.040 267 E HN 0.071 nan 8.360 nan 0.000 0.504 268 V N 2.600 122.363 119.914 -0.251 0.000 2.347 268 V HA 0.334 4.454 4.120 0.000 0.000 0.280 268 V C -0.906 174.994 176.094 -0.324 0.000 1.021 268 V CA -0.340 61.889 62.300 -0.119 0.000 0.847 268 V CB 0.325 32.128 31.823 -0.034 0.000 0.990 268 V HN 0.048 nan 8.190 nan 0.000 0.444 269 F N 3.319 123.368 119.950 0.165 0.000 2.561 269 F HA 0.513 5.040 4.527 0.000 0.000 0.321 269 F C -0.376 175.571 175.800 0.244 0.000 1.065 269 F CA -1.111 57.015 58.000 0.210 0.000 0.934 269 F CB 1.698 40.832 39.000 0.223 0.000 1.215 269 F HN 0.507 nan 8.300 nan 0.000 0.471 270 Y N 1.671 122.165 120.300 0.325 0.000 2.353 270 Y HA 0.716 5.266 4.550 0.000 0.000 0.340 270 Y C -0.640 175.348 175.900 0.146 0.000 0.972 270 Y CA -1.141 57.087 58.100 0.214 0.000 1.157 270 Y CB 0.933 39.522 38.460 0.216 0.000 1.157 270 Y HN 0.733 nan 8.280 nan 0.000 0.495 271 A N 6.036 128.712 122.820 -0.240 0.000 2.506 271 A HA 0.652 4.972 4.320 0.000 0.000 0.320 271 A C 0.019 177.207 177.584 -0.660 0.000 1.424 271 A CA -0.164 51.479 52.037 -0.657 0.000 1.044 271 A CB -0.741 17.922 19.000 -0.562 0.000 1.140 271 A HN 0.968 nan 8.150 nan 0.000 0.538 272 A N 2.540 124.896 122.820 -0.773 0.000 2.388 272 A HA 0.446 4.767 4.320 0.000 0.000 0.257 272 A C 0.564 178.066 177.584 -0.136 0.000 1.095 272 A CA -0.337 51.414 52.037 -0.476 0.000 0.791 272 A CB 0.211 19.146 19.000 -0.107 0.000 1.029 272 A HN 0.756 nan 8.150 nan 0.000 0.489 273 D N 0.808 121.209 120.400 0.001 0.000 2.113 273 D HA 0.055 4.695 4.640 0.000 0.000 0.206 273 D C 0.539 176.918 176.300 0.132 0.000 0.979 273 D CA 1.332 55.354 54.000 0.035 0.000 0.862 273 D CB 0.089 40.928 40.800 0.065 0.000 1.013 273 D HN 0.626 nan 8.370 nan 0.000 0.455 274 R N 0.281 120.890 120.500 0.181 0.000 2.771 274 R HA 0.471 4.811 4.340 0.000 0.000 0.274 274 R C -2.174 174.238 176.300 0.187 0.000 0.987 274 R CA -1.302 54.941 56.100 0.239 0.000 0.908 274 R CB 2.113 32.531 30.300 0.196 0.000 1.213 274 R HN 0.084 nan 8.270 nan 0.000 0.468 275 P HA 0.265 nan 4.420 nan 0.000 0.282 275 P C -1.485 175.941 177.300 0.211 0.000 1.287 275 P CA -0.295 62.857 63.100 0.088 0.000 0.792 275 P CB 0.522 32.225 31.700 0.005 0.000 1.163 276 Y N -3.891 116.439 120.300 0.051 0.000 2.534 276 Y HA 0.644 5.194 4.550 0.000 0.000 0.345 276 Y C 0.041 175.904 175.900 -0.061 0.000 1.031 276 Y CA -1.511 56.531 58.100 -0.097 0.000 1.022 276 Y CB 0.498 38.846 38.460 -0.187 0.000 1.292 276 Y HN 0.539 nan 8.280 nan 0.000 0.459 277 G N 1.611 110.397 108.800 -0.022 0.000 2.483 277 G HA2 0.419 4.380 3.960 0.000 0.000 0.248 277 G HA3 0.419 4.380 3.960 0.000 0.000 0.248 277 G C -1.665 173.258 174.900 0.038 0.000 1.248 277 G CA -0.433 44.668 45.100 0.001 0.000 0.838 277 G HN 0.746 nan 8.290 nan 0.000 0.566 278 L N 2.364 123.589 121.223 0.005 0.000 2.415 278 L HA 0.561 4.901 4.340 0.000 0.000 0.268 278 L C -1.185 175.688 176.870 0.006 0.000 0.984 278 L CA -0.760 54.108 54.840 0.047 0.000 0.853 278 L CB 1.522 43.607 42.059 0.044 0.000 1.215 278 L HN 0.310 nan 8.230 nan 0.000 0.419 279 I N 4.405 124.977 120.570 0.003 0.000 2.339 279 I HA 0.462 4.632 4.170 0.000 0.000 0.290 279 I C -0.228 175.890 176.117 0.001 0.000 0.994 279 I CA -0.080 61.217 61.300 -0.006 0.000 1.191 279 I CB 1.516 39.507 38.000 -0.014 0.000 1.343 279 I HN 0.563 nan 8.210 nan 0.000 0.458 280 E N 5.370 125.568 120.200 -0.003 0.000 2.293 280 E HA 0.914 5.264 4.350 0.000 0.000 0.270 280 E C -1.161 175.430 176.600 -0.014 0.000 0.879 280 E CA -1.170 55.224 56.400 -0.010 0.000 0.756 280 E CB 2.690 32.380 29.700 -0.016 0.000 1.208 280 E HN 0.589 nan 8.360 nan 0.000 0.428 281 A N 1.345 124.151 122.820 -0.022 0.000 2.586 281 A HA 0.697 5.018 4.320 0.000 0.000 0.290 281 A C -1.219 176.332 177.584 -0.055 0.000 1.086 281 A CA -0.736 51.288 52.037 -0.022 0.000 0.665 281 A CB 2.063 21.078 19.000 0.025 0.000 1.279 281 A HN 0.399 nan 8.150 nan 0.000 0.423 282 T N 1.097 115.617 114.554 -0.058 0.000 2.812 282 T HA 0.587 4.937 4.350 0.000 0.000 0.282 282 T C -0.915 173.771 174.700 -0.023 0.000 0.990 282 T CA -0.015 62.028 62.100 -0.095 0.000 0.960 282 T CB 0.587 69.356 68.868 -0.165 0.000 0.948 282 T HN 0.408 nan 8.240 nan 0.000 0.438 283 I N 3.369 123.927 120.570 -0.020 0.000 2.354 283 I HA 0.408 4.578 4.170 0.000 0.000 0.292 283 I C 0.281 176.397 176.117 -0.002 0.000 0.989 283 I CA -0.249 61.049 61.300 -0.004 0.000 1.188 283 I CB 1.590 39.547 38.000 -0.073 0.000 1.342 283 I HN 0.529 nan 8.210 nan 0.000 0.457 284 Q N 3.939 123.752 119.800 0.021 0.000 2.416 284 Q HA 0.564 4.904 4.340 0.000 0.000 0.279 284 Q C -0.555 175.468 176.000 0.038 0.000 1.101 284 Q CA -1.176 54.649 55.803 0.037 0.000 0.830 284 Q CB 2.571 31.338 28.738 0.049 0.000 1.402 284 Q HN 0.434 nan 8.270 nan 0.000 0.445 285 R N 1.547 122.078 120.500 0.050 0.000 2.234 285 R HA 0.084 4.424 4.340 0.000 0.000 0.324 285 R C -0.517 175.814 176.300 0.052 0.000 1.054 285 R CA -0.096 56.032 56.100 0.047 0.000 0.912 285 R CB 0.671 31.006 30.300 0.057 0.000 1.030 285 R HN 0.624 nan 8.270 nan 0.000 0.455 286 E N 2.921 123.149 120.200 0.046 0.000 2.585 286 E HA -0.033 4.317 4.350 0.000 0.000 0.252 286 E C 0.472 177.100 176.600 0.048 0.000 0.981 286 E CA 1.452 57.880 56.400 0.047 0.000 0.943 286 E CB 0.238 29.963 29.700 0.043 0.000 0.923 286 E HN 0.928 nan 8.360 nan 0.000 0.486 287 G N 3.030 111.861 108.800 0.050 0.000 2.238 287 G HA2 -0.289 3.672 3.960 0.000 0.000 0.217 287 G HA3 -0.289 3.672 3.960 0.000 0.000 0.217 287 G C 0.249 175.187 174.900 0.062 0.000 0.996 287 G CA 0.120 45.251 45.100 0.051 0.000 0.632 287 G HN 0.819 nan 8.290 nan 0.000 0.503 288 S N 0.192 115.936 115.700 0.073 0.000 2.624 288 S HA 0.626 5.096 4.470 0.000 0.000 0.263 288 S C 0.536 175.197 174.600 0.102 0.000 1.287 288 S CA 0.212 58.468 58.200 0.093 0.000 0.990 288 S CB 1.545 64.808 63.200 0.105 0.000 0.950 288 S HN 0.774 nan 8.310 nan 0.000 0.561 289 R N -0.229 120.350 120.500 0.132 0.000 2.698 289 R HA 0.314 4.655 4.340 0.000 0.000 0.266 289 R C 0.926 177.313 176.300 0.145 0.000 1.026 289 R CA 0.577 56.763 56.100 0.142 0.000 1.102 289 R CB 0.058 30.475 30.300 0.195 0.000 0.978 289 R HN 0.851 nan 8.270 nan 0.000 0.436 290 A N 2.397 125.287 122.820 0.117 0.000 2.197 290 A HA 0.155 4.476 4.320 0.000 0.000 0.210 290 A C 0.689 178.340 177.584 0.111 0.000 1.180 290 A CA 1.051 53.146 52.037 0.096 0.000 0.846 290 A CB 0.128 19.165 19.000 0.063 0.000 0.884 290 A HN 0.884 nan 8.150 nan 0.000 0.487 291 D N -0.918 119.570 120.400 0.147 0.000 2.945 291 D HA 0.403 5.043 4.640 0.000 0.000 0.340 291 D C -0.295 176.145 176.300 0.232 0.000 1.240 291 D CA -0.493 53.610 54.000 0.171 0.000 0.749 291 D CB -0.801 40.058 40.800 0.098 0.000 1.217 291 D HN 0.557 nan 8.370 nan 0.000 0.514 292 H N 0.574 119.804 119.070 0.267 0.000 3.001 292 H HA 0.208 4.764 4.556 0.000 0.000 0.334 292 H C -1.454 173.969 175.328 0.159 0.000 1.034 292 H CA -0.270 55.895 56.048 0.195 0.000 1.420 292 H CB 1.623 31.488 29.762 0.171 0.000 1.405 292 H HN 0.102 nan 8.280 nan 0.000 0.593 293 P HA -0.167 nan 4.420 nan 0.000 0.219 293 P C 1.595 178.959 177.300 0.107 0.000 1.146 293 P CA 1.052 64.179 63.100 0.044 0.000 0.808 293 P CB 0.095 31.750 31.700 -0.074 0.000 0.779 294 I N -1.951 118.732 120.570 0.188 0.000 2.530 294 I HA -0.184 3.986 4.170 0.000 0.000 0.257 294 I C 1.098 177.086 176.117 -0.215 0.000 1.179 294 I CA 1.271 62.501 61.300 -0.116 0.000 1.440 294 I CB -0.153 37.622 38.000 -0.374 0.000 1.087 294 I HN 0.004 nan 8.210 nan 0.000 0.440 295 W N -0.124 121.224 121.300 0.081 0.000 3.047 295 W HA 0.017 4.677 4.660 0.000 0.000 0.250 295 W C 2.487 179.018 176.519 0.019 0.000 1.314 295 W CA 0.010 57.375 57.345 0.033 0.000 1.540 295 W CB -0.085 29.400 29.460 0.041 0.000 1.127 295 W HN 0.011 nan 8.180 nan 0.000 0.679 296 S N -0.063 115.751 115.700 0.189 0.000 2.371 296 S HA 0.033 4.504 4.470 0.000 0.000 0.221 296 S C 1.127 175.762 174.600 0.059 0.000 1.036 296 S CA 1.104 59.371 58.200 0.112 0.000 0.965 296 S CB -1.027 62.218 63.200 0.075 0.000 0.845 296 S HN 0.508 nan 8.310 nan 0.000 0.475 297 N N 0.000 118.712 118.700 0.020 0.000 1.763 297 N HA 0.000 4.740 4.740 0.000 0.000 0.220 297 N CA 0.000 53.037 53.050 -0.022 0.000 0.885 297 N CB 0.000 38.482 38.487 -0.008 0.000 1.341 297 N HN 0.000 nan 8.380 nan 0.000 0.667