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 2yzd_1_D 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 0.000 174.698 174.700 -0.004 0.000 1.109 11 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 11 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 12 K N 2.274 122.672 120.400 -0.004 0.000 2.273 12 K HA 0.739 5.059 4.320 -0.000 0.000 0.287 12 K C -0.057 176.540 176.600 -0.005 0.000 1.089 12 K CA -0.334 55.950 56.287 -0.005 0.000 0.909 12 K CB 0.277 32.775 32.500 -0.004 0.000 1.123 12 K HN 0.679 nan 8.250 nan 0.000 0.473 13 V N 2.634 122.545 119.914 -0.005 0.000 2.546 13 V HA 0.489 4.609 4.120 -0.000 0.000 0.284 13 V C 0.070 176.159 176.094 -0.008 0.000 1.050 13 V CA -0.615 61.682 62.300 -0.006 0.000 0.981 13 V CB 1.511 33.332 31.823 -0.005 0.000 0.990 13 V HN 0.622 nan 8.190 nan 0.000 0.474 14 V N 4.986 124.893 119.914 -0.011 0.000 2.876 14 V HA 0.444 4.564 4.120 -0.000 0.000 0.312 14 V C -0.622 175.456 176.094 -0.027 0.000 1.085 14 V CA -0.849 61.441 62.300 -0.017 0.000 0.945 14 V CB 2.117 33.931 31.823 -0.015 0.000 1.017 14 V HN 0.679 nan 8.190 nan 0.000 0.428 15 L N 3.353 124.552 121.223 -0.040 0.000 2.281 15 L HA 0.772 5.112 4.340 -0.000 0.000 0.285 15 L C 0.608 177.437 176.870 -0.069 0.000 1.074 15 L CA 0.906 55.700 54.840 -0.078 0.000 0.817 15 L CB 0.652 42.638 42.059 -0.122 0.000 1.168 15 L HN 0.760 nan 8.230 nan 0.000 0.434 16 G N 3.700 112.462 108.800 -0.064 0.000 3.022 16 G HA2 0.222 4.182 3.960 -0.000 0.000 0.157 16 G HA3 0.222 4.182 3.960 -0.000 0.000 0.157 16 G C -0.613 174.260 174.900 -0.045 0.000 1.468 16 G CA -0.611 44.463 45.100 -0.043 0.000 1.058 16 G HN 0.651 nan 8.290 nan 0.000 0.581 17 Q N 0.550 120.335 119.800 -0.026 0.000 2.349 17 Q HA 0.294 4.634 4.340 -0.000 0.000 0.287 17 Q C -0.501 175.489 176.000 -0.018 0.000 1.044 17 Q CA 0.647 56.442 55.803 -0.012 0.000 0.918 17 Q CB 0.396 29.130 28.738 -0.006 0.000 1.242 17 Q HN 0.657 nan 8.270 nan 0.000 0.405 18 N N 0.179 118.888 118.700 0.014 0.000 2.745 18 N HA 0.367 5.106 4.740 -0.000 0.000 0.256 18 N C -1.914 173.660 175.510 0.107 0.000 1.268 18 N CA -0.927 52.144 53.050 0.036 0.000 0.887 18 N CB 1.502 39.961 38.487 -0.046 0.000 1.575 18 N HN 0.602 nan 8.380 nan 0.000 0.496 19 Q N -0.736 119.120 119.800 0.093 0.000 2.527 19 Q HA 0.506 4.846 4.340 -0.000 0.000 0.280 19 Q C -1.911 174.108 176.000 0.033 0.000 0.977 19 Q CA -1.097 54.734 55.803 0.046 0.000 0.837 19 Q CB 1.797 30.494 28.738 -0.069 0.000 1.454 19 Q HN 0.826 nan 8.270 nan 0.000 0.387 20 Y N -1.234 118.914 120.300 -0.253 0.000 2.624 20 Y HA 0.896 5.446 4.550 -0.000 0.000 0.334 20 Y C -0.642 175.072 175.900 -0.309 0.000 1.155 20 Y CA -0.003 57.937 58.100 -0.266 0.000 1.046 20 Y CB 1.451 39.727 38.460 -0.308 0.000 1.316 20 Y HN 1.134 nan 8.280 nan 0.000 0.457 21 G N 1.600 110.091 108.800 -0.515 0.000 2.360 21 G HA2 0.379 4.339 3.960 -0.000 0.000 0.276 21 G HA3 0.379 4.339 3.960 -0.000 0.000 0.276 21 G C -2.188 172.553 174.900 -0.264 0.000 1.256 21 G CA -1.159 43.602 45.100 -0.565 0.000 0.890 21 G HN 0.631 nan 8.290 nan 0.000 0.486 22 K N 0.394 120.650 120.400 -0.239 0.000 2.265 22 K HA 0.784 5.104 4.320 -0.000 0.000 0.267 22 K C 0.066 176.594 176.600 -0.121 0.000 0.994 22 K CA 0.215 56.423 56.287 -0.131 0.000 0.860 22 K CB 1.160 33.608 32.500 -0.086 0.000 1.099 22 K HN 1.001 nan 8.250 nan 0.000 0.448 23 A N 3.542 126.310 122.820 -0.087 0.000 2.306 23 A HA 0.428 4.748 4.320 -0.000 0.000 0.330 23 A C -0.779 176.785 177.584 -0.034 0.000 1.146 23 A CA -0.384 51.610 52.037 -0.072 0.000 0.827 23 A CB 0.138 19.098 19.000 -0.067 0.000 1.178 23 A HN 0.931 nan 8.150 nan 0.000 0.490 24 E N -0.266 119.920 120.200 -0.024 0.000 2.240 24 E HA -0.131 4.219 4.350 -0.000 0.000 0.194 24 E C -0.864 175.753 176.600 0.028 0.000 1.385 24 E CA 0.388 56.794 56.400 0.010 0.000 0.686 24 E CB -1.437 28.277 29.700 0.024 0.000 1.125 24 E HN 0.377 nan 8.360 nan 0.000 0.359 25 V N 2.419 122.338 119.914 0.009 0.000 2.368 25 V HA 0.110 4.230 4.120 -0.000 0.000 0.266 25 V C 0.845 176.967 176.094 0.046 0.000 1.045 25 V CA -0.211 62.101 62.300 0.019 0.000 0.899 25 V CB 0.927 32.701 31.823 -0.082 0.000 1.006 25 V HN 0.210 nan 8.190 nan 0.000 0.470 26 R N 5.259 125.837 120.500 0.129 0.000 2.248 26 R HA 0.406 4.746 4.340 -0.000 0.000 0.328 26 R C -0.597 175.828 176.300 0.209 0.000 1.067 26 R CA -0.160 56.036 56.100 0.161 0.000 0.924 26 R CB 0.928 31.326 30.300 0.163 0.000 1.013 26 R HN 0.581 nan 8.270 nan 0.000 0.454 27 L N 3.335 124.648 121.223 0.149 0.000 2.365 27 L HA 0.502 4.841 4.340 -0.000 0.000 0.273 27 L C -1.136 175.815 176.870 0.135 0.000 1.000 27 L CA -0.889 54.052 54.840 0.168 0.000 0.819 27 L CB 2.125 44.190 42.059 0.010 0.000 1.284 27 L HN 0.225 nan 8.230 nan 0.000 0.418 28 V N 4.430 124.422 119.914 0.131 0.000 2.443 28 V HA 0.373 4.492 4.120 -0.000 0.000 0.293 28 V C -0.581 175.520 176.094 0.011 0.000 1.021 28 V CA -0.683 61.643 62.300 0.043 0.000 0.848 28 V CB 1.805 33.630 31.823 0.003 0.000 0.998 28 V HN 0.624 nan 8.190 nan 0.000 0.424 29 K N 4.773 125.149 120.400 -0.039 0.000 2.367 29 K HA 0.606 4.926 4.320 -0.000 0.000 0.263 29 K C -1.123 175.375 176.600 -0.169 0.000 1.000 29 K CA -0.314 55.922 56.287 -0.085 0.000 0.891 29 K CB 1.481 33.910 32.500 -0.119 0.000 1.117 29 K HN 0.393 nan 8.250 nan 0.000 0.443 30 V N 4.161 123.983 119.914 -0.154 0.000 2.407 30 V HA 0.352 4.472 4.120 -0.000 0.000 0.278 30 V C -0.165 175.808 176.094 -0.201 0.000 1.037 30 V CA -0.638 61.552 62.300 -0.183 0.000 0.900 30 V CB 1.579 33.309 31.823 -0.154 0.000 0.983 30 V HN 0.809 nan 8.190 nan 0.000 0.459 31 T N 6.260 120.693 114.554 -0.202 0.000 2.753 31 T HA 0.397 4.747 4.350 -0.000 0.000 0.297 31 T C 0.461 175.023 174.700 -0.230 0.000 0.981 31 T CA -0.508 61.478 62.100 -0.190 0.000 0.956 31 T CB 0.137 68.912 68.868 -0.155 0.000 0.936 31 T HN 0.812 nan 8.240 nan 0.000 0.463 32 R N 1.759 122.088 120.500 -0.284 0.000 2.711 32 R HA 0.204 4.544 4.340 -0.000 0.000 0.350 32 R C 0.151 176.357 176.300 -0.158 0.000 1.146 32 R CA -0.613 55.255 56.100 -0.387 0.000 1.190 32 R CB -0.614 29.168 30.300 -0.863 0.000 1.312 32 R HN 0.419 nan 8.270 nan 0.000 0.635 33 N N 0.279 118.928 118.700 -0.084 0.000 2.515 33 N HA -0.099 4.641 4.740 -0.000 0.000 0.185 33 N C 0.149 175.658 175.510 -0.002 0.000 1.109 33 N CA 0.874 53.900 53.050 -0.041 0.000 0.903 33 N CB 0.347 38.812 38.487 -0.037 0.000 0.969 33 N HN 0.484 nan 8.380 nan 0.000 0.450 34 T N -6.066 108.506 114.554 0.029 0.000 2.812 34 T HA 0.700 5.050 4.350 -0.000 0.000 0.294 34 T C 0.674 175.470 174.700 0.160 0.000 1.159 34 T CA -0.520 61.622 62.100 0.069 0.000 1.008 34 T CB 1.163 70.065 68.868 0.056 0.000 1.289 34 T HN -0.063 nan 8.240 nan 0.000 0.514 35 A N 0.133 123.035 122.820 0.136 0.000 2.125 35 A HA 0.131 4.451 4.320 -0.000 0.000 0.219 35 A C 1.560 179.254 177.584 0.183 0.000 1.156 35 A CA 0.957 53.085 52.037 0.151 0.000 0.671 35 A CB -0.655 18.381 19.000 0.061 0.000 0.794 35 A HN 0.679 nan 8.150 nan 0.000 0.459 36 R N 1.482 122.089 120.500 0.179 0.000 2.608 36 R HA 0.185 4.525 4.340 -0.000 0.000 0.277 36 R C -0.618 175.861 176.300 0.297 0.000 1.341 36 R CA -0.106 56.096 56.100 0.170 0.000 1.199 36 R CB -1.135 29.225 30.300 0.100 0.000 1.156 36 R HN 0.642 nan 8.270 nan 0.000 0.558 37 H N 1.895 121.064 119.070 0.166 0.000 2.707 37 H HA 0.125 4.681 4.556 -0.000 0.000 0.359 37 H C -0.084 175.396 175.328 0.254 0.000 1.113 37 H CA -0.308 55.861 56.048 0.201 0.000 1.422 37 H CB 1.063 30.992 29.762 0.279 0.000 1.443 37 H HN 0.422 nan 8.280 nan 0.000 0.591 38 E N 2.328 122.639 120.200 0.186 0.000 2.244 38 E HA 0.357 4.706 4.350 -0.000 0.000 0.266 38 E C -0.401 176.101 176.600 -0.164 0.000 0.914 38 E CA -0.818 55.610 56.400 0.046 0.000 0.794 38 E CB 2.615 32.306 29.700 -0.015 0.000 1.210 38 E HN 0.338 nan 8.360 nan 0.000 0.414 39 I N 1.498 121.876 120.570 -0.320 0.000 2.509 39 I HA 0.294 4.463 4.170 -0.000 0.000 0.293 39 I C -0.278 175.685 176.117 -0.256 0.000 1.020 39 I CA -0.607 60.419 61.300 -0.456 0.000 1.088 39 I CB 1.620 39.051 38.000 -0.948 0.000 1.267 39 I HN 0.357 nan 8.210 nan 0.000 0.430 40 Q N 3.662 123.338 119.800 -0.207 0.000 2.290 40 Q HA 0.348 4.688 4.340 -0.000 0.000 0.269 40 Q C -1.362 174.629 176.000 -0.016 0.000 1.016 40 Q CA -0.635 55.112 55.803 -0.093 0.000 0.754 40 Q CB 2.788 31.431 28.738 -0.159 0.000 1.247 40 Q HN 0.388 nan 8.270 nan 0.000 0.451 41 D N 3.747 124.190 120.400 0.071 0.000 2.425 41 D HA 0.490 5.130 4.640 -0.000 0.000 0.240 41 D C -1.243 175.110 176.300 0.090 0.000 1.080 41 D CA -0.197 53.915 54.000 0.186 0.000 0.836 41 D CB 0.867 41.962 40.800 0.492 0.000 1.125 41 D HN 0.455 nan 8.370 nan 0.000 0.525 42 L N 2.838 124.097 121.223 0.060 0.000 2.333 42 L HA 0.509 4.849 4.340 -0.000 0.000 0.263 42 L C 0.103 176.977 176.870 0.007 0.000 1.014 42 L CA -0.950 53.840 54.840 -0.083 0.000 0.820 42 L CB 2.424 44.409 42.059 -0.123 0.000 1.352 42 L HN 0.268 nan 8.230 nan 0.000 0.421 43 N N 0.888 119.536 118.700 -0.086 0.000 2.682 43 N HA 0.398 5.138 4.740 -0.000 0.000 0.252 43 N C -1.502 173.979 175.510 -0.047 0.000 1.081 43 N CA -0.318 52.744 53.050 0.020 0.000 0.844 43 N CB 1.430 39.978 38.487 0.102 0.000 1.167 43 N HN 0.237 nan 8.380 nan 0.000 0.523 44 V N 2.145 122.040 119.914 -0.031 0.000 2.509 44 V HA 0.381 4.501 4.120 -0.000 0.000 0.284 44 V C 0.360 176.428 176.094 -0.043 0.000 1.047 44 V CA -0.078 62.201 62.300 -0.034 0.000 0.952 44 V CB 1.502 33.320 31.823 -0.007 0.000 0.988 44 V HN 0.488 nan 8.190 nan 0.000 0.469 45 T N 3.399 117.921 114.554 -0.053 0.000 2.840 45 T HA 0.400 4.750 4.350 -0.000 0.000 0.287 45 T C -0.379 174.242 174.700 -0.132 0.000 0.991 45 T CA -0.330 61.713 62.100 -0.094 0.000 0.964 45 T CB 1.389 70.192 68.868 -0.109 0.000 0.954 45 T HN 0.707 nan 8.240 nan 0.000 0.438 46 S N 3.799 119.386 115.700 -0.189 0.000 2.478 46 S HA 0.574 5.044 4.470 -0.000 0.000 0.312 46 S C -1.076 173.178 174.600 -0.576 0.000 1.094 46 S CA -0.637 57.361 58.200 -0.337 0.000 1.081 46 S CB 0.732 63.893 63.200 -0.065 0.000 1.007 46 S HN 0.663 nan 8.310 nan 0.000 0.475 47 Q N 3.510 122.780 119.800 -0.883 0.000 2.359 47 Q HA 0.548 4.888 4.340 -0.000 0.000 0.274 47 Q C -1.217 174.237 176.000 -0.910 0.000 1.074 47 Q CA -0.772 54.557 55.803 -0.790 0.000 0.810 47 Q CB 2.273 30.678 28.738 -0.554 0.000 1.342 47 Q HN 0.632 nan 8.270 nan 0.000 0.427 48 L N 1.418 122.188 121.223 -0.755 0.000 2.334 48 L HA 0.685 5.025 4.340 -0.000 0.000 0.272 48 L C -0.197 176.657 176.870 -0.026 0.000 1.020 48 L CA -0.880 53.723 54.840 -0.395 0.000 0.812 48 L CB 1.455 43.349 42.059 -0.274 0.000 1.264 48 L HN 0.423 nan 8.230 nan 0.000 0.439 49 R N 0.175 120.790 120.500 0.193 0.000 2.744 49 R HA 0.830 5.169 4.340 -0.000 0.000 0.279 49 R C -0.327 176.151 176.300 0.297 0.000 0.977 49 R CA -0.448 55.844 56.100 0.319 0.000 0.906 49 R CB 2.333 32.690 30.300 0.096 0.000 1.197 49 R HN 0.887 nan 8.270 nan 0.000 0.463 50 G N 0.890 109.774 108.800 0.140 0.000 2.439 50 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.186 50 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.186 50 G C -1.771 172.893 174.900 -0.392 0.000 1.260 50 G CA -0.680 44.315 45.100 -0.175 0.000 1.020 50 G HN 0.527 nan 8.290 nan 0.000 0.470 51 D N 0.419 120.520 120.400 -0.497 0.000 2.411 51 D HA 0.608 5.248 4.640 -0.000 0.000 0.225 51 D C -0.180 175.867 176.300 -0.420 0.000 1.156 51 D CA -0.451 53.374 54.000 -0.292 0.000 0.874 51 D CB -0.221 40.564 40.800 -0.025 0.000 1.034 51 D HN 0.234 nan 8.370 nan 0.000 0.502 52 F N 2.058 122.131 119.950 0.205 0.000 2.814 52 F HA 0.197 4.724 4.527 -0.000 0.000 0.326 52 F C 1.737 177.642 175.800 0.174 0.000 1.159 52 F CA -0.628 57.483 58.000 0.185 0.000 1.234 52 F CB 0.550 39.689 39.000 0.233 0.000 1.016 52 F HN 0.265 nan 8.300 nan 0.000 0.510 53 E N 2.075 122.375 120.200 0.166 0.000 2.035 53 E HA -0.258 4.092 4.350 -0.000 0.000 0.204 53 E C 2.339 178.989 176.600 0.083 0.000 1.025 53 E CA 2.161 58.615 56.400 0.091 0.000 0.835 53 E CB -0.221 29.493 29.700 0.023 0.000 0.764 53 E HN 0.312 nan 8.360 nan 0.000 0.457 54 A N 0.575 123.391 122.820 -0.007 0.000 1.940 54 A HA -0.094 4.226 4.320 -0.000 0.000 0.219 54 A C 2.428 179.977 177.584 -0.057 0.000 1.176 54 A CA 2.324 54.322 52.037 -0.066 0.000 0.631 54 A CB -1.062 17.834 19.000 -0.174 0.000 0.814 54 A HN 0.425 nan 8.150 nan 0.000 0.446 55 A N -0.771 122.028 122.820 -0.036 0.000 1.902 55 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 55 A C 1.970 179.461 177.584 -0.155 0.000 1.181 55 A CA 2.001 53.965 52.037 -0.122 0.000 0.623 55 A CB -0.773 18.130 19.000 -0.162 0.000 0.818 55 A HN 0.676 nan 8.150 nan 0.000 0.443 56 H N -0.640 118.399 119.070 -0.052 0.000 2.343 56 H HA -0.025 4.531 4.556 -0.000 0.000 0.303 56 H C 2.633 177.935 175.328 -0.043 0.000 1.068 56 H CA 2.089 58.109 56.048 -0.046 0.000 1.359 56 H CB -0.281 29.471 29.762 -0.018 0.000 1.402 56 H HN 0.647 nan 8.280 nan 0.000 0.515 57 T N -2.542 112.066 114.554 0.091 0.000 2.937 57 T HA 0.159 4.509 4.350 -0.000 0.000 0.260 57 T C 1.929 176.624 174.700 -0.009 0.000 1.051 57 T CA 0.797 62.916 62.100 0.030 0.000 1.141 57 T CB -0.050 68.829 68.868 0.019 0.000 0.879 57 T HN 0.298 nan 8.240 nan 0.000 0.459 58 A N 0.046 122.848 122.820 -0.030 0.000 2.358 58 A HA 0.693 5.013 4.320 -0.000 0.000 0.223 58 A C 1.826 179.370 177.584 -0.066 0.000 1.218 58 A CA 0.519 52.528 52.037 -0.048 0.000 0.942 58 A CB -0.256 18.709 19.000 -0.057 0.000 1.005 58 A HN 1.366 nan 8.150 nan 0.000 0.514 59 G N 0.377 109.128 108.800 -0.083 0.000 2.147 59 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.244 59 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.244 59 G C -0.183 174.648 174.900 -0.114 0.000 1.005 59 G CA 0.343 45.381 45.100 -0.104 0.000 0.713 59 G HN 0.622 nan 8.290 nan 0.000 0.515 60 D N 0.444 120.769 120.400 -0.125 0.000 2.365 60 D HA 0.282 4.922 4.640 -0.000 0.000 0.237 60 D C 1.127 177.321 176.300 -0.178 0.000 1.190 60 D CA -0.646 53.266 54.000 -0.146 0.000 0.867 60 D CB 0.007 40.707 40.800 -0.166 0.000 1.050 60 D HN 0.138 nan 8.370 nan 0.000 0.491 61 N N 3.077 121.684 118.700 -0.155 0.000 2.362 61 N HA 0.026 4.766 4.740 -0.000 0.000 0.204 61 N C 1.293 176.716 175.510 -0.146 0.000 1.166 61 N CA 0.071 53.028 53.050 -0.156 0.000 0.831 61 N CB 0.606 39.013 38.487 -0.133 0.000 1.008 61 N HN 0.492 nan 8.380 nan 0.000 0.472 62 A N 0.413 123.117 122.820 -0.194 0.000 1.986 62 A HA -0.191 4.129 4.320 -0.000 0.000 0.220 62 A C 1.432 178.877 177.584 -0.231 0.000 1.171 62 A CA 1.401 53.323 52.037 -0.191 0.000 0.640 62 A CB -0.428 18.429 19.000 -0.239 0.000 0.811 62 A HN 0.265 nan 8.150 nan 0.000 0.451 63 H N -1.418 117.357 119.070 -0.491 0.000 2.553 63 H HA 0.236 4.792 4.556 -0.000 0.000 0.265 63 H C 0.049 175.385 175.328 0.013 0.000 0.964 63 H CA -0.170 55.401 56.048 -0.795 0.000 1.156 63 H CB -0.157 29.105 29.762 -0.833 0.000 1.411 63 H HN 0.170 nan 8.280 nan 0.000 0.558 64 V N 2.499 122.457 119.914 0.072 0.000 2.313 64 V HA 0.035 4.154 4.120 -0.000 0.000 0.252 64 V C 0.367 176.517 176.094 0.092 0.000 1.112 64 V CA -0.456 61.846 62.300 0.004 0.000 0.984 64 V CB 0.293 31.959 31.823 -0.261 0.000 1.157 64 V HN -0.045 nan 8.190 nan 0.000 0.493 65 V N 5.466 125.498 119.914 0.197 0.000 2.409 65 V HA 0.210 4.330 4.120 -0.000 0.000 0.270 65 V C 1.261 177.423 176.094 0.113 0.000 1.019 65 V CA -0.011 62.314 62.300 0.042 0.000 1.066 65 V CB 0.242 31.935 31.823 -0.217 0.000 1.021 65 V HN 0.952 nan 8.190 nan 0.000 0.476 66 A N 4.753 127.623 122.820 0.082 0.000 2.609 66 A HA 0.095 4.414 4.320 -0.000 0.000 0.232 66 A C 1.795 179.416 177.584 0.063 0.000 1.041 66 A CA 0.719 52.801 52.037 0.076 0.000 0.753 66 A CB 0.009 19.040 19.000 0.051 0.000 0.966 66 A HN 1.157 nan 8.150 nan 0.000 0.510 67 T N -0.498 114.092 114.554 0.060 0.000 2.833 67 T HA -0.196 4.154 4.350 -0.000 0.000 0.269 67 T C 1.277 175.975 174.700 -0.004 0.000 1.054 67 T CA 1.933 64.023 62.100 -0.017 0.000 1.135 67 T CB -0.438 68.424 68.868 -0.011 0.000 0.869 67 T HN 0.738 nan 8.240 nan 0.000 0.466 68 D N 1.083 121.499 120.400 0.026 0.000 2.149 68 D HA -0.097 4.543 4.640 -0.000 0.000 0.198 68 D C 2.166 178.505 176.300 0.065 0.000 0.990 68 D CA 1.578 55.605 54.000 0.044 0.000 0.839 68 D CB -0.458 40.368 40.800 0.043 0.000 0.948 68 D HN 0.417 nan 8.370 nan 0.000 0.460 69 T N -0.260 114.339 114.554 0.075 0.000 2.777 69 T HA -0.142 4.208 4.350 -0.000 0.000 0.266 69 T C 1.871 176.659 174.700 0.146 0.000 1.040 69 T CA 1.088 63.259 62.100 0.118 0.000 1.141 69 T CB -0.225 68.733 68.868 0.149 0.000 0.868 69 T HN 0.291 nan 8.240 nan 0.000 0.444 70 Q N 0.608 120.466 119.800 0.096 0.000 2.124 70 Q HA -0.107 4.233 4.340 -0.000 0.000 0.202 70 Q C 2.388 178.426 176.000 0.064 0.000 0.977 70 Q CA 1.163 57.028 55.803 0.103 0.000 0.850 70 Q CB -0.145 28.469 28.738 -0.207 0.000 0.901 70 Q HN 0.434 nan 8.270 nan 0.000 0.429 71 K N 0.757 121.177 120.400 0.033 0.000 2.002 71 K HA -0.164 4.155 4.320 -0.000 0.000 0.209 71 K C 1.656 178.312 176.600 0.093 0.000 1.048 71 K CA 1.359 57.669 56.287 0.039 0.000 0.930 71 K CB 0.047 32.603 32.500 0.093 0.000 0.714 71 K HN 0.134 nan 8.250 nan 0.000 0.438 72 N N 0.429 119.209 118.700 0.133 0.000 2.149 72 N HA -0.131 4.608 4.740 -0.000 0.000 0.188 72 N C 1.666 177.211 175.510 0.059 0.000 1.019 72 N CA 1.799 54.942 53.050 0.156 0.000 0.857 72 N CB -0.747 37.806 38.487 0.110 0.000 0.997 72 N HN 0.267 nan 8.380 nan 0.000 0.426 73 T N 0.786 115.309 114.554 -0.053 0.000 2.833 73 T HA -0.028 4.322 4.350 -0.000 0.000 0.269 73 T C 2.148 176.568 174.700 -0.467 0.000 1.054 73 T CA 0.587 62.471 62.100 -0.360 0.000 1.135 73 T CB -0.187 68.430 68.868 -0.418 0.000 0.869 73 T HN -0.007 nan 8.240 nan 0.000 0.466 74 V N 0.276 120.038 119.914 -0.253 0.000 2.307 74 V HA -0.157 3.963 4.120 -0.000 0.000 0.245 74 V C 2.099 178.166 176.094 -0.045 0.000 1.045 74 V CA 1.546 63.718 62.300 -0.213 0.000 1.024 74 V CB -0.700 30.953 31.823 -0.283 0.000 0.651 74 V HN 0.467 nan 8.190 nan 0.000 0.449 75 Y N 0.584 120.941 120.300 0.096 0.000 2.200 75 Y HA -0.056 4.494 4.550 -0.000 0.000 0.290 75 Y C 2.523 178.502 175.900 0.133 0.000 1.137 75 Y CA 1.019 59.190 58.100 0.117 0.000 1.163 75 Y CB -1.116 37.385 38.460 0.068 0.000 0.988 75 Y HN 0.171 nan 8.280 nan 0.000 0.518 76 A N -0.012 122.940 122.820 0.221 0.000 1.883 76 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 76 A C 2.195 179.982 177.584 0.337 0.000 1.186 76 A CA 1.642 53.800 52.037 0.201 0.000 0.624 76 A CB -1.384 17.678 19.000 0.103 0.000 0.822 76 A HN 0.521 nan 8.150 nan 0.000 0.444 77 F N -0.190 119.799 119.950 0.064 0.000 2.234 77 F HA -0.133 4.394 4.527 -0.000 0.000 0.299 77 F C 2.842 178.825 175.800 0.306 0.000 1.087 77 F CA 0.252 58.313 58.000 0.101 0.000 1.340 77 F CB -0.105 38.869 39.000 -0.044 0.000 1.031 77 F HN 0.331 nan 8.300 nan 0.000 0.500 78 A N 0.498 123.650 122.820 0.553 0.000 2.024 78 A HA -0.281 4.039 4.320 -0.000 0.000 0.220 78 A C 1.970 179.709 177.584 0.259 0.000 1.164 78 A CA 1.752 54.019 52.037 0.383 0.000 0.643 78 A CB -0.711 18.445 19.000 0.261 0.000 0.806 78 A HN 0.274 nan 8.150 nan 0.000 0.451 79 R N 0.745 121.377 120.500 0.219 0.000 2.127 79 R HA -0.132 4.208 4.340 -0.000 0.000 0.238 79 R C 0.830 177.178 176.300 0.080 0.000 1.134 79 R CA 2.026 58.200 56.100 0.123 0.000 0.975 79 R CB -0.522 29.845 30.300 0.111 0.000 0.865 79 R HN 0.520 nan 8.270 nan 0.000 0.447 80 D N -0.397 120.068 120.400 0.108 0.000 2.347 80 D HA 0.141 4.781 4.640 -0.000 0.000 0.213 80 D C 0.790 177.115 176.300 0.043 0.000 0.985 80 D CA 1.141 55.174 54.000 0.055 0.000 0.879 80 D CB 0.063 40.881 40.800 0.030 0.000 0.919 80 D HN 0.425 nan 8.370 nan 0.000 0.526 81 G N 1.104 109.949 108.800 0.075 0.000 2.828 81 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.463 81 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.463 81 G C -0.615 174.342 174.900 0.096 0.000 1.394 81 G CA -0.405 44.630 45.100 -0.108 0.000 0.862 81 G HN 0.249 nan 8.290 nan 0.000 0.540 82 F N -3.739 116.171 119.950 -0.067 0.000 2.688 82 F HA 0.802 5.329 4.527 -0.000 0.000 0.308 82 F C 0.731 176.515 175.800 -0.027 0.000 1.117 82 F CA -0.313 57.675 58.000 -0.019 0.000 0.976 82 F CB 0.682 39.689 39.000 0.011 0.000 1.291 82 F HN 1.293 nan 8.300 nan 0.000 0.439 83 A N 0.704 123.602 122.820 0.130 0.000 1.897 83 A HA 0.335 4.654 4.320 -0.000 0.000 0.215 83 A C 0.994 178.658 177.584 0.132 0.000 1.181 83 A CA 1.909 53.989 52.037 0.072 0.000 0.620 83 A CB -0.700 18.354 19.000 0.091 0.000 0.821 83 A HN 1.177 nan 8.150 nan 0.000 0.443 84 T N -6.446 108.254 114.554 0.242 0.000 2.865 84 T HA 0.442 4.792 4.350 -0.000 0.000 0.294 84 T C 0.648 175.481 174.700 0.221 0.000 1.119 84 T CA 0.291 62.523 62.100 0.221 0.000 1.007 84 T CB 1.118 70.112 68.868 0.212 0.000 1.225 84 T HN -0.060 nan 8.240 nan 0.000 0.515 85 T N 0.779 115.377 114.554 0.074 0.000 2.788 85 T HA -0.043 4.306 4.350 -0.000 0.000 0.268 85 T C 1.608 176.230 174.700 -0.128 0.000 1.044 85 T CA 1.860 63.931 62.100 -0.048 0.000 1.139 85 T CB -0.388 68.407 68.868 -0.122 0.000 0.867 85 T HN 0.749 nan 8.240 nan 0.000 0.454 86 E N 0.971 121.001 120.200 -0.283 0.000 2.106 86 E HA -0.093 4.257 4.350 -0.000 0.000 0.192 86 E C 2.167 178.579 176.600 -0.313 0.000 0.984 86 E CA 0.831 56.916 56.400 -0.525 0.000 0.806 86 E CB -0.123 28.675 29.700 -1.502 0.000 0.750 86 E HN 0.569 nan 8.360 nan 0.000 0.458 87 E N -0.348 119.779 120.200 -0.121 0.000 2.077 87 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 87 E C 1.728 178.334 176.600 0.010 0.000 0.989 87 E CA 0.828 57.240 56.400 0.019 0.000 0.800 87 E CB -0.138 29.648 29.700 0.143 0.000 0.746 87 E HN 0.240 nan 8.360 nan 0.000 0.452 88 F N 1.357 121.192 119.950 -0.191 0.000 2.134 88 F HA -0.154 4.373 4.527 -0.000 0.000 0.299 88 F C 1.938 177.583 175.800 -0.257 0.000 1.097 88 F CA 1.303 59.108 58.000 -0.325 0.000 1.264 88 F CB -0.244 38.287 39.000 -0.781 0.000 1.001 88 F HN 0.016 nan 8.300 nan 0.000 0.479 89 L N -0.697 120.385 121.223 -0.235 0.000 2.093 89 L HA -0.227 4.113 4.340 -0.000 0.000 0.208 89 L C 2.499 179.169 176.870 -0.334 0.000 1.085 89 L CA 1.019 55.689 54.840 -0.283 0.000 0.755 89 L CB -0.851 41.124 42.059 -0.140 0.000 0.904 89 L HN 0.185 nan 8.230 nan 0.000 0.435 90 L N -0.347 120.729 121.223 -0.244 0.000 2.042 90 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 90 L C 2.890 179.600 176.870 -0.267 0.000 1.076 90 L CA 1.302 56.011 54.840 -0.217 0.000 0.749 90 L CB -0.496 41.491 42.059 -0.119 0.000 0.893 90 L HN 0.261 nan 8.230 nan 0.000 0.432 91 R N 0.399 120.745 120.500 -0.256 0.000 2.081 91 R HA -0.169 4.171 4.340 -0.000 0.000 0.235 91 R C 2.318 178.479 176.300 -0.231 0.000 1.131 91 R CA 1.358 57.306 56.100 -0.254 0.000 0.960 91 R CB -0.197 29.937 30.300 -0.278 0.000 0.856 91 R HN 0.293 nan 8.270 nan 0.000 0.436 92 L N -0.421 120.582 121.223 -0.367 0.000 1.976 92 L HA -0.090 4.250 4.340 -0.000 0.000 0.209 92 L C 2.653 179.120 176.870 -0.671 0.000 1.071 92 L CA 1.584 56.165 54.840 -0.432 0.000 0.746 92 L CB -0.939 40.776 42.059 -0.574 0.000 0.890 92 L HN 0.437 nan 8.230 nan 0.000 0.432 93 G N -0.118 107.923 108.800 -1.264 0.000 2.469 93 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.219 93 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.219 93 G C 1.661 176.186 174.900 -0.624 0.000 1.150 93 G CA 1.193 45.281 45.100 -1.688 0.000 0.763 93 G HN 0.311 nan 8.290 nan 0.000 0.561 94 K N -0.141 120.029 120.400 -0.383 0.000 2.032 94 K HA -0.228 4.092 4.320 -0.000 0.000 0.209 94 K C 2.245 178.749 176.600 -0.160 0.000 1.048 94 K CA 1.784 57.948 56.287 -0.205 0.000 0.927 94 K CB -0.353 32.046 32.500 -0.168 0.000 0.712 94 K HN 0.502 nan 8.250 nan 0.000 0.441 95 H N -0.608 118.308 119.070 -0.257 0.000 2.319 95 H HA -0.146 4.410 4.556 -0.000 0.000 0.299 95 H C 1.592 176.757 175.328 -0.273 0.000 1.092 95 H CA 2.447 58.332 56.048 -0.272 0.000 1.302 95 H CB -0.259 29.344 29.762 -0.265 0.000 1.373 95 H HN 0.197 nan 8.280 nan 0.000 0.497 96 F N 0.330 120.198 119.950 -0.138 0.000 2.206 96 F HA -0.077 4.450 4.527 -0.000 0.000 0.298 96 F C 2.883 178.710 175.800 0.045 0.000 1.090 96 F CA 1.561 59.574 58.000 0.022 0.000 1.323 96 F CB -0.865 38.310 39.000 0.292 0.000 1.028 96 F HN 0.416 nan 8.300 nan 0.000 0.492 97 T N -2.326 112.315 114.554 0.146 0.000 2.812 97 T HA -0.107 4.243 4.350 -0.000 0.000 0.264 97 T C 1.638 176.294 174.700 -0.074 0.000 1.042 97 T CA 1.323 63.467 62.100 0.073 0.000 1.140 97 T CB -0.467 68.446 68.868 0.075 0.000 0.870 97 T HN 0.326 nan 8.240 nan 0.000 0.445 98 E N 1.184 121.297 120.200 -0.145 0.000 2.158 98 E HA 0.104 4.454 4.350 -0.000 0.000 0.191 98 E C 2.524 178.924 176.600 -0.333 0.000 0.982 98 E CA 0.595 56.876 56.400 -0.199 0.000 0.823 98 E CB -0.414 29.182 29.700 -0.174 0.000 0.766 98 E HN 0.658 nan 8.360 nan 0.000 0.468 99 G N 0.730 109.229 108.800 -0.502 0.000 2.471 99 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.219 99 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.219 99 G C 0.178 174.300 174.900 -1.297 0.000 1.125 99 G CA 0.297 44.851 45.100 -0.910 0.000 0.775 99 G HN 0.025 nan 8.290 nan 0.000 0.548 100 F N -0.087 119.604 119.950 -0.433 0.000 2.539 100 F HA 0.359 4.886 4.527 -0.000 0.000 0.328 100 F C 0.584 175.887 175.800 -0.830 0.000 1.148 100 F CA -1.591 55.923 58.000 -0.810 0.000 0.940 100 F CB 1.615 40.032 39.000 -0.971 0.000 1.194 100 F HN -0.141 nan 8.300 nan 0.000 0.438 101 D N 2.522 122.567 120.400 -0.592 0.000 2.126 101 D HA -0.237 4.403 4.640 -0.000 0.000 0.190 101 D C 1.853 178.015 176.300 -0.230 0.000 1.001 101 D CA 2.426 56.259 54.000 -0.280 0.000 0.841 101 D CB 0.013 40.788 40.800 -0.042 0.000 0.949 101 D HN 0.759 nan 8.370 nan 0.000 0.446 102 W N 0.777 121.996 121.300 -0.135 0.000 2.699 102 W HA 0.169 4.828 4.660 -0.000 0.000 0.249 102 W C 0.422 176.817 176.519 -0.206 0.000 1.280 102 W CA -0.281 56.903 57.345 -0.268 0.000 1.345 102 W CB -0.675 28.385 29.460 -0.668 0.000 1.128 102 W HN -0.319 nan 8.180 nan 0.000 0.642 103 V N 3.465 123.105 119.914 -0.456 0.000 2.389 103 V HA 0.102 4.222 4.120 -0.000 0.000 0.264 103 V C 1.234 177.306 176.094 -0.037 0.000 1.049 103 V CA 0.743 62.973 62.300 -0.118 0.000 0.932 103 V CB 0.572 32.399 31.823 0.008 0.000 1.011 103 V HN 0.337 nan 8.190 nan 0.000 0.475 104 T N 0.807 115.369 114.554 0.013 0.000 3.023 104 T HA 0.516 4.866 4.350 -0.000 0.000 0.253 104 T C 0.685 175.434 174.700 0.083 0.000 1.038 104 T CA 0.419 62.536 62.100 0.028 0.000 0.962 104 T CB 0.624 69.497 68.868 0.008 0.000 1.018 104 T HN 0.915 nan 8.240 nan 0.000 0.521 105 G N -1.117 107.766 108.800 0.138 0.000 2.490 105 G HA2 0.632 4.591 3.960 -0.000 0.000 0.308 105 G HA3 0.632 4.591 3.960 -0.000 0.000 0.308 105 G C -0.697 174.305 174.900 0.170 0.000 1.286 105 G CA -0.180 45.029 45.100 0.182 0.000 0.825 105 G HN 0.907 nan 8.290 nan 0.000 0.479 106 G N -1.350 107.449 108.800 -0.002 0.000 2.315 106 G HA2 0.581 4.541 3.960 -0.000 0.000 0.294 106 G HA3 0.581 4.541 3.960 -0.000 0.000 0.294 106 G C -1.830 172.638 174.900 -0.719 0.000 1.300 106 G CA -0.384 44.346 45.100 -0.616 0.000 0.843 106 G HN 0.740 nan 8.290 nan 0.000 0.527 107 R N -0.162 119.674 120.500 -1.106 0.000 2.514 107 R HA 0.489 4.828 4.340 -0.000 0.000 0.296 107 R C -1.664 174.160 176.300 -0.794 0.000 1.012 107 R CA -0.831 54.906 56.100 -0.604 0.000 0.897 107 R CB 1.202 31.279 30.300 -0.370 0.000 1.184 107 R HN 0.533 nan 8.270 nan 0.000 0.440 108 W N 3.887 125.118 121.300 -0.114 0.000 2.475 108 W HA 0.586 5.246 4.660 -0.000 0.000 0.320 108 W C -0.651 175.785 176.519 -0.138 0.000 1.022 108 W CA -0.722 56.545 57.345 -0.129 0.000 1.240 108 W CB 2.055 31.444 29.460 -0.118 0.000 1.328 108 W HN 0.607 nan 8.180 nan 0.000 0.439 109 A N 2.391 125.210 122.820 -0.001 0.000 2.386 109 A HA 1.033 5.353 4.320 -0.000 0.000 0.308 109 A C -1.134 176.411 177.584 -0.065 0.000 1.128 109 A CA -0.614 51.390 52.037 -0.055 0.000 0.789 109 A CB 1.876 20.821 19.000 -0.092 0.000 1.325 109 A HN 0.735 nan 8.150 nan 0.000 0.437 110 A N 0.336 123.092 122.820 -0.107 0.000 2.594 110 A HA 0.648 4.968 4.320 -0.000 0.000 0.296 110 A C -1.268 176.186 177.584 -0.218 0.000 1.061 110 A CA -0.476 51.475 52.037 -0.142 0.000 0.689 110 A CB 1.044 19.968 19.000 -0.126 0.000 1.280 110 A HN 0.781 nan 8.150 nan 0.000 0.406 111 Q N 0.861 120.474 119.800 -0.311 0.000 2.293 111 Q HA 0.513 4.853 4.340 -0.000 0.000 0.261 111 Q C -0.701 174.835 176.000 -0.774 0.000 0.960 111 Q CA -0.417 55.089 55.803 -0.494 0.000 0.882 111 Q CB 2.338 30.765 28.738 -0.519 0.000 1.275 111 Q HN 0.710 nan 8.270 nan 0.000 0.445 112 Q N 2.803 122.148 119.800 -0.758 0.000 2.307 112 Q HA 0.421 4.761 4.340 -0.000 0.000 0.262 112 Q C -1.518 173.886 176.000 -0.993 0.000 0.961 112 Q CA -0.434 54.895 55.803 -0.789 0.000 0.882 112 Q CB 0.905 29.265 28.738 -0.630 0.000 1.264 112 Q HN 0.526 nan 8.270 nan 0.000 0.446 113 F N 3.225 122.931 119.950 -0.406 0.000 2.436 113 F HA 0.438 4.965 4.527 -0.000 0.000 0.340 113 F C -0.396 175.160 175.800 -0.408 0.000 1.113 113 F CA -0.895 56.880 58.000 -0.376 0.000 1.022 113 F CB 0.947 39.853 39.000 -0.156 0.000 1.128 113 F HN 0.455 nan 8.300 nan 0.000 0.466 114 F N 1.113 121.138 119.950 0.125 0.000 2.375 114 F HA 0.415 4.942 4.527 -0.000 0.000 0.333 114 F C -0.624 175.153 175.800 -0.039 0.000 1.104 114 F CA -0.713 57.345 58.000 0.096 0.000 1.149 114 F CB 0.895 39.944 39.000 0.082 0.000 1.190 114 F HN 0.361 nan 8.300 nan 0.000 0.533 115 W N 1.315 122.765 121.300 0.250 0.000 2.936 115 W HA 0.425 5.085 4.660 -0.000 0.000 0.338 115 W C -1.201 175.452 176.519 0.223 0.000 1.121 115 W CA -0.607 56.842 57.345 0.172 0.000 1.209 115 W CB 1.524 30.997 29.460 0.022 0.000 1.420 115 W HN 0.278 nan 8.180 nan 0.000 0.516 116 D N 1.663 122.351 120.400 0.479 0.000 2.350 116 D HA 0.354 4.994 4.640 -0.000 0.000 0.245 116 D C -0.159 176.396 176.300 0.425 0.000 1.036 116 D CA -0.894 53.328 54.000 0.370 0.000 0.848 116 D CB 1.648 42.578 40.800 0.217 0.000 1.307 116 D HN 0.132 nan 8.370 nan 0.000 0.469 117 R N 0.965 121.658 120.500 0.321 0.000 2.590 117 R HA 0.281 4.621 4.340 -0.000 0.000 0.274 117 R C 0.252 176.590 176.300 0.064 0.000 1.061 117 R CA -0.191 55.983 56.100 0.124 0.000 1.081 117 R CB 0.780 31.107 30.300 0.045 0.000 0.984 117 R HN 0.352 nan 8.270 nan 0.000 0.448 118 I N 3.851 124.405 120.570 -0.026 0.000 2.347 118 I HA -0.035 4.135 4.170 -0.000 0.000 0.294 118 I C -0.055 176.064 176.117 0.003 0.000 1.090 118 I CA 0.088 61.386 61.300 -0.004 0.000 1.314 118 I CB 0.141 38.109 38.000 -0.053 0.000 1.423 118 I HN 0.719 nan 8.210 nan 0.000 0.503 119 N N 4.531 123.242 118.700 0.018 0.000 2.725 119 N HA -0.260 4.480 4.740 -0.000 0.000 0.251 119 N C 0.275 175.785 175.510 0.000 0.000 1.031 119 N CA 1.116 54.173 53.050 0.012 0.000 0.720 119 N CB -0.954 37.539 38.487 0.009 0.000 0.930 119 N HN 0.808 nan 8.380 nan 0.000 0.543 120 D N -2.248 118.153 120.400 0.002 0.000 3.059 120 D HA -0.290 4.350 4.640 -0.000 0.000 0.220 120 D C -0.188 176.076 176.300 -0.061 0.000 1.169 120 D CA 1.201 55.191 54.000 -0.016 0.000 0.902 120 D CB -0.826 39.964 40.800 -0.017 0.000 1.116 120 D HN 0.686 nan 8.370 nan 0.000 0.417 121 H N 0.419 119.376 119.070 -0.188 0.000 2.871 121 H HA 0.030 4.586 4.556 -0.000 0.000 0.355 121 H C 0.895 176.013 175.328 -0.351 0.000 1.092 121 H CA 1.014 56.893 56.048 -0.282 0.000 1.420 121 H CB 0.910 30.461 29.762 -0.352 0.000 1.400 121 H HN 0.100 nan 8.280 nan 0.000 0.604 122 D N 1.213 121.404 120.400 -0.348 0.000 2.224 122 D HA -0.122 4.518 4.640 -0.000 0.000 0.205 122 D C 1.083 177.324 176.300 -0.097 0.000 0.965 122 D CA 1.334 55.232 54.000 -0.170 0.000 0.852 122 D CB 0.075 40.774 40.800 -0.169 0.000 0.947 122 D HN 0.752 nan 8.370 nan 0.000 0.494 123 H N -2.285 116.773 119.070 -0.020 0.000 2.885 123 H HA 0.685 5.241 4.556 -0.000 0.000 0.237 123 H C -0.896 174.166 175.328 -0.443 0.000 1.229 123 H CA -0.519 55.378 56.048 -0.252 0.000 0.947 123 H CB -0.043 29.506 29.762 -0.355 0.000 2.223 123 H HN -0.069 nan 8.280 nan 0.000 0.628 124 A N 1.295 123.535 122.820 -0.966 0.000 2.381 124 A HA 0.634 4.954 4.320 -0.000 0.000 0.299 124 A C -1.741 175.356 177.584 -0.812 0.000 1.049 124 A CA -0.507 51.078 52.037 -0.754 0.000 0.715 124 A CB 1.342 19.764 19.000 -0.963 0.000 1.222 124 A HN 0.211 nan 8.150 nan 0.000 0.428 125 F N 0.450 120.411 119.950 0.018 0.000 2.650 125 F HA 0.791 5.318 4.527 -0.000 0.000 0.320 125 F C 0.532 176.544 175.800 0.354 0.000 1.091 125 F CA -0.734 57.379 58.000 0.189 0.000 0.962 125 F CB 2.074 41.221 39.000 0.245 0.000 1.363 125 F HN 0.598 nan 8.300 nan 0.000 0.482 126 S N 0.381 116.441 115.700 0.600 0.000 2.542 126 S HA 0.763 5.233 4.470 -0.000 0.000 0.293 126 S C -0.983 173.748 174.600 0.220 0.000 1.089 126 S CA -0.895 57.537 58.200 0.386 0.000 0.961 126 S CB 2.142 65.450 63.200 0.179 0.000 1.062 126 S HN 0.727 nan 8.310 nan 0.000 0.483 127 R N 1.950 122.281 120.500 -0.281 0.000 2.389 127 R HA 0.347 4.687 4.340 -0.000 0.000 0.295 127 R C -0.509 175.600 176.300 -0.319 0.000 1.075 127 R CA -0.037 55.591 56.100 -0.787 0.000 1.005 127 R CB 0.059 29.691 30.300 -1.114 0.000 0.987 127 R HN 0.758 nan 8.270 nan 0.000 0.452 128 N N 3.378 121.949 118.700 -0.214 0.000 2.462 128 N HA 0.112 4.852 4.740 -0.000 0.000 0.242 128 N C -0.759 174.734 175.510 -0.027 0.000 1.010 128 N CA -0.135 52.889 53.050 -0.042 0.000 0.939 128 N CB 0.835 39.363 38.487 0.068 0.000 1.127 128 N HN 0.631 nan 8.380 nan 0.000 0.509 129 K N 1.325 121.697 120.400 -0.047 0.000 2.387 129 K HA 0.162 4.482 4.320 -0.000 0.000 0.198 129 K C 0.750 177.366 176.600 0.025 0.000 1.022 129 K CA -0.041 56.230 56.287 -0.028 0.000 1.128 129 K CB 0.426 32.878 32.500 -0.080 0.000 0.853 129 K HN 0.363 nan 8.250 nan 0.000 0.523 130 S N 1.563 117.287 115.700 0.041 0.000 2.555 130 S HA -0.095 4.375 4.470 -0.000 0.000 0.230 130 S C 0.332 174.972 174.600 0.067 0.000 0.978 130 S CA 0.669 58.890 58.200 0.035 0.000 0.934 130 S CB -0.291 62.918 63.200 0.015 0.000 0.766 130 S HN 0.531 nan 8.310 nan 0.000 0.533 131 E N -1.186 119.101 120.200 0.145 0.000 2.409 131 E HA 0.530 4.880 4.350 -0.000 0.000 0.280 131 E C -1.973 174.824 176.600 0.329 0.000 1.079 131 E CA -0.958 55.563 56.400 0.203 0.000 0.840 131 E CB 1.243 31.064 29.700 0.202 0.000 1.309 131 E HN -0.105 nan 8.360 nan 0.000 0.447 132 V N 1.011 121.104 119.914 0.298 0.000 2.686 132 V HA 0.496 4.616 4.120 -0.000 0.000 0.306 132 V C -0.384 175.837 176.094 0.211 0.000 1.065 132 V CA -0.809 61.630 62.300 0.233 0.000 0.894 132 V CB 1.750 33.672 31.823 0.166 0.000 1.004 132 V HN 0.706 nan 8.190 nan 0.000 0.424 133 R N 2.586 123.134 120.500 0.081 0.000 2.404 133 R HA 0.749 5.089 4.340 -0.000 0.000 0.291 133 R C -0.235 175.975 176.300 -0.149 0.000 1.025 133 R CA -0.019 56.101 56.100 0.033 0.000 0.991 133 R CB 1.536 31.666 30.300 -0.283 0.000 1.053 133 R HN 0.920 nan 8.270 nan 0.000 0.479 134 T N 0.051 114.544 114.554 -0.102 0.000 2.906 134 T HA 0.830 5.180 4.350 -0.000 0.000 0.295 134 T C -1.048 173.540 174.700 -0.187 0.000 1.075 134 T CA -0.855 61.147 62.100 -0.164 0.000 1.005 134 T CB 2.004 70.795 68.868 -0.129 0.000 1.136 134 T HN 0.687 nan 8.240 nan 0.000 0.498 135 A N 1.088 123.797 122.820 -0.185 0.000 2.547 135 A HA 0.754 5.074 4.320 -0.000 0.000 0.297 135 A C -1.348 176.142 177.584 -0.157 0.000 1.056 135 A CA -0.767 51.158 52.037 -0.187 0.000 0.688 135 A CB 1.819 20.706 19.000 -0.188 0.000 1.282 135 A HN 1.061 nan 8.150 nan 0.000 0.400 136 V N 2.169 121.986 119.914 -0.162 0.000 2.686 136 V HA 0.609 4.728 4.120 -0.000 0.000 0.306 136 V C -1.131 174.906 176.094 -0.094 0.000 1.065 136 V CA -0.477 61.749 62.300 -0.123 0.000 0.894 136 V CB 1.660 33.390 31.823 -0.155 0.000 1.004 136 V HN 0.985 nan 8.190 nan 0.000 0.424 137 L N 3.808 125.031 121.223 0.000 0.000 2.333 137 L HA 0.721 5.060 4.340 -0.000 0.000 0.280 137 L C -0.457 176.504 176.870 0.152 0.000 1.004 137 L CA 0.196 55.076 54.840 0.067 0.000 0.820 137 L CB 1.596 43.718 42.059 0.104 0.000 1.247 137 L HN 0.821 nan 8.230 nan 0.000 0.416 138 E N 5.238 125.498 120.200 0.099 0.000 2.210 138 E HA 0.525 4.875 4.350 -0.000 0.000 0.266 138 E C -1.525 175.173 176.600 0.163 0.000 0.883 138 E CA -0.606 55.860 56.400 0.111 0.000 0.761 138 E CB 1.536 31.248 29.700 0.020 0.000 1.156 138 E HN 0.710 nan 8.360 nan 0.000 0.412 139 I N 2.519 123.230 120.570 0.236 0.000 2.474 139 I HA 0.269 4.439 4.170 -0.000 0.000 0.294 139 I C -0.388 175.811 176.117 0.138 0.000 1.005 139 I CA -0.683 60.737 61.300 0.200 0.000 1.113 139 I CB 2.116 40.277 38.000 0.268 0.000 1.289 139 I HN 0.309 nan 8.210 nan 0.000 0.436 140 S N 4.266 120.019 115.700 0.089 0.000 2.652 140 S HA 0.653 5.123 4.470 -0.000 0.000 0.252 140 S C 0.178 174.803 174.600 0.043 0.000 1.219 140 S CA 0.304 58.537 58.200 0.055 0.000 1.151 140 S CB 0.528 63.743 63.200 0.025 0.000 1.080 140 S HN 1.154 nan 8.310 nan 0.000 0.481 141 G N 4.078 112.903 108.800 0.042 0.000 2.565 141 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.295 141 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.295 141 G C 1.101 176.016 174.900 0.025 0.000 1.165 141 G CA 0.916 46.031 45.100 0.026 0.000 0.977 141 G HN 1.789 nan 8.290 nan 0.000 0.546 142 S N 0.471 116.182 115.700 0.019 0.000 2.548 142 S HA 0.447 4.917 4.470 -0.000 0.000 0.215 142 S C 0.631 175.247 174.600 0.027 0.000 0.976 142 S CA 1.372 59.582 58.200 0.016 0.000 0.908 142 S CB 0.644 63.850 63.200 0.010 0.000 0.781 142 S HN 0.918 nan 8.310 nan 0.000 0.519 143 E N 2.170 122.392 120.200 0.037 0.000 2.222 143 E HA 0.499 4.849 4.350 -0.000 0.000 0.272 143 E C -0.579 176.063 176.600 0.070 0.000 0.982 143 E CA -0.571 55.860 56.400 0.053 0.000 0.842 143 E CB 0.998 30.731 29.700 0.056 0.000 1.144 143 E HN 0.562 nan 8.360 nan 0.000 0.397 144 Q N 1.384 121.232 119.800 0.081 0.000 2.377 144 Q HA 0.812 5.152 4.340 -0.000 0.000 0.279 144 Q C -1.727 174.330 176.000 0.094 0.000 1.049 144 Q CA -1.357 54.499 55.803 0.089 0.000 0.825 144 Q CB 1.861 30.638 28.738 0.065 0.000 1.401 144 Q HN 0.478 nan 8.270 nan 0.000 0.404 145 A N 2.620 125.489 122.820 0.081 0.000 2.435 145 A HA 0.832 5.152 4.320 -0.000 0.000 0.304 145 A C -1.212 176.355 177.584 -0.028 0.000 1.064 145 A CA -0.841 51.201 52.037 0.008 0.000 0.727 145 A CB 1.422 20.374 19.000 -0.080 0.000 1.284 145 A HN 0.725 nan 8.150 nan 0.000 0.415 146 I N 1.571 122.131 120.570 -0.016 0.000 2.466 146 I HA 0.460 4.630 4.170 -0.000 0.000 0.289 146 I C -1.023 175.031 176.117 -0.105 0.000 1.026 146 I CA -0.893 60.405 61.300 -0.003 0.000 1.078 146 I CB 2.137 40.237 38.000 0.168 0.000 1.249 146 I HN 0.313 nan 8.210 nan 0.000 0.429 147 V N 5.435 125.197 119.914 -0.254 0.000 2.444 147 V HA 0.729 4.848 4.120 -0.000 0.000 0.294 147 V C 0.120 175.962 176.094 -0.420 0.000 1.022 147 V CA -0.369 61.681 62.300 -0.418 0.000 0.850 147 V CB 1.618 33.099 31.823 -0.569 0.000 0.992 147 V HN 0.845 nan 8.190 nan 0.000 0.426 148 A N 3.610 126.017 122.820 -0.688 0.000 2.322 148 A HA 1.062 5.381 4.320 -0.000 0.000 0.327 148 A C 0.170 177.007 177.584 -1.244 0.000 1.134 148 A CA -0.009 51.610 52.037 -0.697 0.000 0.831 148 A CB 1.925 20.711 19.000 -0.357 0.000 1.288 148 A HN 1.302 nan 8.150 nan 0.000 0.472 149 G N -1.137 107.160 108.800 -0.838 0.000 2.550 149 G HA2 0.544 4.504 3.960 -0.000 0.000 0.293 149 G HA3 0.544 4.504 3.960 -0.000 0.000 0.293 149 G C -1.716 173.148 174.900 -0.060 0.000 1.402 149 G CA -0.176 44.458 45.100 -0.777 0.000 0.784 149 G HN 1.167 nan 8.290 nan 0.000 0.482 150 I N -0.122 120.526 120.570 0.130 0.000 2.865 150 I HA 0.757 4.927 4.170 -0.000 0.000 0.302 150 I C -1.113 175.098 176.117 0.156 0.000 1.140 150 I CA -0.838 60.632 61.300 0.284 0.000 1.021 150 I CB 2.272 40.470 38.000 0.329 0.000 1.233 150 I HN 0.917 nan 8.210 nan 0.000 0.427 151 E N 4.013 124.297 120.200 0.140 0.000 2.437 151 E HA 0.471 4.821 4.350 -0.000 0.000 0.280 151 E C 0.002 176.647 176.600 0.075 0.000 1.044 151 E CA -0.411 56.036 56.400 0.078 0.000 0.826 151 E CB 1.552 31.283 29.700 0.052 0.000 1.358 151 E HN 0.953 nan 8.360 nan 0.000 0.459 152 G N 0.278 109.097 108.800 0.031 0.000 2.155 152 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.257 152 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.257 152 G C -0.232 174.672 174.900 0.007 0.000 0.983 152 G CA 0.522 45.634 45.100 0.019 0.000 0.676 152 G HN 0.447 nan 8.290 nan 0.000 0.528 153 L N 2.620 123.840 121.223 -0.005 0.000 2.282 153 L HA 0.643 4.983 4.340 -0.000 0.000 0.287 153 L C 0.470 177.281 176.870 -0.099 0.000 1.075 153 L CA -0.307 54.513 54.840 -0.033 0.000 0.839 153 L CB 0.598 42.643 42.059 -0.024 0.000 1.219 153 L HN 0.075 nan 8.230 nan 0.000 0.434 154 T N 5.172 119.668 114.554 -0.097 0.000 2.780 154 T HA 0.558 4.907 4.350 -0.000 0.000 0.294 154 T C -0.126 174.472 174.700 -0.170 0.000 0.949 154 T CA -0.228 61.791 62.100 -0.135 0.000 1.074 154 T CB 0.877 69.689 68.868 -0.093 0.000 0.910 154 T HN 0.516 nan 8.240 nan 0.000 0.501 155 V N 2.341 122.089 119.914 -0.276 0.000 3.001 155 V HA 0.906 5.026 4.120 -0.000 0.000 0.314 155 V C -0.864 175.114 176.094 -0.193 0.000 1.099 155 V CA -1.201 60.909 62.300 -0.317 0.000 0.989 155 V CB 2.028 33.406 31.823 -0.741 0.000 1.040 155 V HN 0.837 nan 8.190 nan 0.000 0.434 156 L N 1.603 122.841 121.223 0.025 0.000 2.526 156 L HA 0.631 4.971 4.340 -0.000 0.000 0.263 156 L C -1.080 175.864 176.870 0.124 0.000 0.943 156 L CA -0.518 54.361 54.840 0.066 0.000 0.859 156 L CB 2.161 44.146 42.059 -0.122 0.000 1.313 156 L HN 0.819 nan 8.230 nan 0.000 0.406 157 K N 2.415 122.850 120.400 0.058 0.000 2.274 157 K HA 0.318 4.638 4.320 -0.000 0.000 0.262 157 K C 0.594 177.112 176.600 -0.137 0.000 0.961 157 K CA -0.195 56.049 56.287 -0.071 0.000 0.833 157 K CB 1.978 34.348 32.500 -0.218 0.000 1.102 157 K HN 0.746 nan 8.250 nan 0.000 0.436 158 S N 0.492 116.119 115.700 -0.120 0.000 2.527 158 S HA -0.025 4.444 4.470 -0.000 0.000 0.222 158 S C 0.931 175.478 174.600 -0.088 0.000 0.985 158 S CA 0.380 58.492 58.200 -0.147 0.000 0.921 158 S CB 0.168 63.313 63.200 -0.092 0.000 0.772 158 S HN 0.655 nan 8.310 nan 0.000 0.529 159 T N -1.212 113.303 114.554 -0.066 0.000 2.661 159 T HA 0.516 4.865 4.350 -0.000 0.000 0.305 159 T C 0.007 174.681 174.700 -0.044 0.000 1.441 159 T CA 0.289 62.376 62.100 -0.022 0.000 0.999 159 T CB 0.837 69.720 68.868 0.025 0.000 1.650 159 T HN 1.055 nan 8.240 nan 0.000 0.489 160 G N 0.922 109.726 108.800 0.007 0.000 2.149 160 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.235 160 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.235 160 G C -0.003 174.727 174.900 -0.284 0.000 1.018 160 G CA 0.811 45.904 45.100 -0.011 0.000 0.728 160 G HN 1.208 nan 8.290 nan 0.000 0.508 161 S N -0.339 115.232 115.700 -0.214 0.000 2.546 161 S HA 0.722 5.191 4.470 -0.000 0.000 0.272 161 S C -0.554 173.997 174.600 -0.080 0.000 1.140 161 S CA 0.314 58.383 58.200 -0.219 0.000 0.920 161 S CB 1.454 64.566 63.200 -0.147 0.000 1.083 161 S HN 0.842 nan 8.310 nan 0.000 0.476 162 E N 2.370 122.541 120.200 -0.049 0.000 2.446 162 E HA 0.692 5.042 4.350 -0.000 0.000 0.276 162 E C -1.785 174.924 176.600 0.181 0.000 0.969 162 E CA -0.994 55.473 56.400 0.113 0.000 0.800 162 E CB 1.657 31.476 29.700 0.197 0.000 1.341 162 E HN 0.376 nan 8.360 nan 0.000 0.460 163 F N 1.638 121.618 119.950 0.050 0.000 2.991 163 F HA 0.349 4.876 4.527 -0.000 0.000 0.355 163 F C -1.724 174.212 175.800 0.225 0.000 1.262 163 F CA -0.039 57.986 58.000 0.042 0.000 1.127 163 F CB 1.105 40.157 39.000 0.086 0.000 1.447 163 F HN 0.771 nan 8.300 nan 0.000 0.584 164 H N 1.745 120.651 119.070 -0.273 0.000 2.933 164 H HA 0.717 5.273 4.556 -0.000 0.000 0.310 164 H C 0.539 175.584 175.328 -0.472 0.000 1.351 164 H CA -1.237 54.618 56.048 -0.323 0.000 1.137 164 H CB 1.355 31.017 29.762 -0.167 0.000 1.853 164 H HN 0.811 nan 8.280 nan 0.000 0.539 165 G N -0.674 107.907 108.800 -0.366 0.000 2.162 165 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.260 165 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.260 165 G C 0.027 174.722 174.900 -0.341 0.000 0.976 165 G CA 0.393 45.319 45.100 -0.289 0.000 0.655 165 G HN 0.835 nan 8.290 nan 0.000 0.533 166 F N 0.953 120.757 119.950 -0.242 0.000 2.410 166 F HA 0.725 5.252 4.527 -0.000 0.000 0.334 166 F C -0.589 175.182 175.800 -0.048 0.000 1.134 166 F CA -2.664 55.243 58.000 -0.155 0.000 1.227 166 F CB -0.378 38.531 39.000 -0.152 0.000 1.194 166 F HN 0.054 nan 8.300 nan 0.000 0.571 167 P HA 0.291 nan 4.420 nan 0.000 0.272 167 P C -1.279 176.152 177.300 0.217 0.000 1.240 167 P CA -0.525 62.650 63.100 0.124 0.000 0.791 167 P CB 0.913 32.678 31.700 0.109 0.000 0.978 168 R N 1.069 121.645 120.500 0.127 0.000 2.621 168 R HA 0.458 4.798 4.340 -0.000 0.000 0.292 168 R C -0.434 175.920 176.300 0.090 0.000 0.969 168 R CA -0.691 55.496 56.100 0.144 0.000 0.887 168 R CB 1.673 32.033 30.300 0.099 0.000 1.180 168 R HN 0.585 nan 8.270 nan 0.000 0.450 169 D N 0.524 120.980 120.400 0.094 0.000 2.614 169 D HA 0.086 4.726 4.640 -0.000 0.000 0.264 169 D C 0.462 176.750 176.300 -0.020 0.000 1.092 169 D CA -1.003 53.023 54.000 0.044 0.000 1.071 169 D CB 0.713 41.565 40.800 0.088 0.000 1.443 169 D HN 0.422 nan 8.370 nan 0.000 0.528 170 K N -0.845 119.460 120.400 -0.158 0.000 2.360 170 K HA -0.179 4.141 4.320 -0.000 0.000 0.201 170 K C 0.314 176.702 176.600 -0.354 0.000 1.046 170 K CA 1.252 57.353 56.287 -0.310 0.000 0.940 170 K CB -0.508 31.694 32.500 -0.496 0.000 0.748 170 K HN 0.377 nan 8.250 nan 0.000 0.465 171 Y N 1.474 121.795 120.300 0.036 0.000 2.507 171 Y HA 0.211 4.761 4.550 -0.000 0.000 0.254 171 Y C 0.167 176.092 175.900 0.041 0.000 1.171 171 Y CA -0.387 57.732 58.100 0.032 0.000 1.238 171 Y CB 0.563 39.038 38.460 0.025 0.000 1.148 171 Y HN -0.108 nan 8.280 nan 0.000 0.525 172 T N 0.300 114.948 114.554 0.157 0.000 2.806 172 T HA 0.286 4.636 4.350 -0.000 0.000 0.290 172 T C 1.133 175.910 174.700 0.127 0.000 0.966 172 T CA 0.288 62.478 62.100 0.150 0.000 1.060 172 T CB 1.268 70.248 68.868 0.187 0.000 0.927 172 T HN 0.416 nan 8.240 nan 0.000 0.485 173 T N 0.081 114.706 114.554 0.118 0.000 2.993 173 T HA 0.201 4.551 4.350 -0.000 0.000 0.260 173 T C 0.462 175.237 174.700 0.124 0.000 0.939 173 T CA -0.475 61.688 62.100 0.104 0.000 0.886 173 T CB -0.169 68.743 68.868 0.073 0.000 1.209 173 T HN 0.316 nan 8.240 nan 0.000 0.518 174 L N 3.314 124.609 121.223 0.121 0.000 2.525 174 L HA 0.275 4.615 4.340 -0.000 0.000 0.278 174 L C -0.051 177.000 176.870 0.302 0.000 1.218 174 L CA 0.524 55.443 54.840 0.130 0.000 0.878 174 L CB 0.291 42.316 42.059 -0.057 0.000 1.127 174 L HN 0.294 nan 8.230 nan 0.000 0.492 175 Q N 4.060 124.023 119.800 0.270 0.000 2.222 175 Q HA 0.330 4.669 4.340 -0.000 0.000 0.252 175 Q C -0.528 175.694 176.000 0.370 0.000 0.926 175 Q CA -0.757 55.214 55.803 0.281 0.000 0.899 175 Q CB 1.350 30.192 28.738 0.173 0.000 1.250 175 Q HN 0.617 nan 8.270 nan 0.000 0.441 176 E N 0.768 121.148 120.200 0.299 0.000 2.409 176 E HA 0.195 4.545 4.350 -0.000 0.000 0.257 176 E C -0.354 176.388 176.600 0.236 0.000 1.150 176 E CA 0.236 56.801 56.400 0.275 0.000 0.942 176 E CB 0.933 30.668 29.700 0.059 0.000 0.979 176 E HN 0.410 nan 8.360 nan 0.000 0.447 177 T N -0.997 113.719 114.554 0.270 0.000 2.885 177 T HA 0.226 4.576 4.350 -0.000 0.000 0.322 177 T C -0.185 174.671 174.700 0.260 0.000 1.387 177 T CA -0.347 61.888 62.100 0.225 0.000 1.041 177 T CB 1.412 70.417 68.868 0.228 0.000 1.287 177 T HN 0.549 nan 8.240 nan 0.000 0.491 178 T N -0.610 114.059 114.554 0.191 0.000 3.043 178 T HA 0.383 4.733 4.350 -0.000 0.000 0.272 178 T C -0.263 174.537 174.700 0.166 0.000 0.990 178 T CA -0.177 62.044 62.100 0.201 0.000 0.897 178 T CB 0.167 69.114 68.868 0.132 0.000 1.111 178 T HN 0.482 nan 8.240 nan 0.000 0.529 179 D N 1.458 121.947 120.400 0.147 0.000 2.365 179 D HA 0.310 4.949 4.640 -0.000 0.000 0.235 179 D C -0.545 175.837 176.300 0.137 0.000 1.368 179 D CA -0.411 53.665 54.000 0.126 0.000 1.001 179 D CB 1.540 42.413 40.800 0.121 0.000 1.364 179 D HN 0.633 nan 8.370 nan 0.000 0.577 180 R N 2.037 122.600 120.500 0.104 0.000 2.831 180 R HA 0.660 4.999 4.340 -0.000 0.000 0.266 180 R C -0.700 175.601 176.300 0.002 0.000 1.051 180 R CA -0.936 55.230 56.100 0.110 0.000 0.943 180 R CB 1.054 31.422 30.300 0.113 0.000 1.228 180 R HN 0.126 nan 8.270 nan 0.000 0.467 181 I N 1.407 121.933 120.570 -0.072 0.000 2.428 181 I HA 0.215 4.385 4.170 -0.000 0.000 0.289 181 I C -0.755 175.258 176.117 -0.173 0.000 1.019 181 I CA -1.004 60.146 61.300 -0.250 0.000 1.351 181 I CB 1.641 39.301 38.000 -0.566 0.000 1.412 181 I HN 0.415 nan 8.210 nan 0.000 0.513 182 L N 7.597 128.726 121.223 -0.157 0.000 2.353 182 L HA 0.672 5.012 4.340 -0.000 0.000 0.270 182 L C -0.535 176.346 176.870 0.019 0.000 1.003 182 L CA -0.062 54.741 54.840 -0.062 0.000 0.862 182 L CB 0.962 42.982 42.059 -0.064 0.000 1.221 182 L HN 0.602 nan 8.230 nan 0.000 0.430 183 A N 3.038 125.827 122.820 -0.052 0.000 2.365 183 A HA 0.910 5.229 4.320 -0.000 0.000 0.318 183 A C -0.421 177.123 177.584 -0.066 0.000 1.091 183 A CA -0.289 51.709 52.037 -0.064 0.000 0.763 183 A CB 1.762 20.647 19.000 -0.192 0.000 1.248 183 A HN 0.623 nan 8.150 nan 0.000 0.442 184 T N 0.039 114.509 114.554 -0.140 0.000 2.739 184 T HA 0.490 4.840 4.350 -0.000 0.000 0.303 184 T C -2.136 172.434 174.700 -0.217 0.000 1.389 184 T CA -0.576 61.422 62.100 -0.171 0.000 1.001 184 T CB 1.475 70.261 68.868 -0.137 0.000 1.436 184 T HN 0.558 nan 8.240 nan 0.000 0.500 185 D N 1.975 122.265 120.400 -0.184 0.000 2.381 185 D HA 0.417 5.057 4.640 -0.000 0.000 0.235 185 D C -0.257 175.961 176.300 -0.137 0.000 1.068 185 D CA -0.144 53.761 54.000 -0.159 0.000 0.832 185 D CB 1.830 42.548 40.800 -0.136 0.000 1.101 185 D HN 0.325 nan 8.370 nan 0.000 0.515 186 V N 2.327 122.155 119.914 -0.143 0.000 2.415 186 V HA 0.124 4.244 4.120 -0.000 0.000 0.267 186 V C 0.451 176.532 176.094 -0.022 0.000 1.042 186 V CA 0.134 62.376 62.300 -0.096 0.000 1.000 186 V CB 0.420 32.175 31.823 -0.114 0.000 1.015 186 V HN 0.416 nan 8.190 nan 0.000 0.478 187 S N 4.429 120.128 115.700 -0.002 0.000 2.669 187 S HA 0.774 5.244 4.470 -0.000 0.000 0.315 187 S C 0.003 174.641 174.600 0.064 0.000 1.106 187 S CA -0.404 57.814 58.200 0.030 0.000 1.107 187 S CB 1.428 64.635 63.200 0.011 0.000 0.990 187 S HN 0.991 nan 8.310 nan 0.000 0.471 188 A N 3.823 126.720 122.820 0.129 0.000 2.393 188 A HA 0.864 5.184 4.320 -0.000 0.000 0.306 188 A C -0.493 177.218 177.584 0.213 0.000 1.050 188 A CA -0.897 51.273 52.037 0.220 0.000 0.724 188 A CB 1.237 20.434 19.000 0.329 0.000 1.248 188 A HN 0.716 nan 8.150 nan 0.000 0.424 189 R N 0.985 121.610 120.500 0.209 0.000 2.514 189 R HA 0.515 4.855 4.340 -0.000 0.000 0.296 189 R C -1.765 174.725 176.300 0.317 0.000 1.012 189 R CA -0.250 55.895 56.100 0.075 0.000 0.897 189 R CB 1.691 32.118 30.300 0.212 0.000 1.184 189 R HN 0.829 nan 8.270 nan 0.000 0.440 190 W N 1.658 123.016 121.300 0.097 0.000 2.702 190 W HA 0.588 5.248 4.660 -0.000 0.000 0.331 190 W C -0.662 175.776 176.519 -0.134 0.000 1.049 190 W CA -1.321 56.036 57.345 0.019 0.000 1.230 190 W CB 0.844 30.239 29.460 -0.108 0.000 1.408 190 W HN 0.258 nan 8.180 nan 0.000 0.492 191 R N 2.947 123.528 120.500 0.136 0.000 2.265 191 R HA 0.346 4.686 4.340 -0.000 0.000 0.319 191 R C -1.099 175.177 176.300 -0.039 0.000 1.006 191 R CA -0.639 55.409 56.100 -0.086 0.000 0.880 191 R CB 0.561 30.837 30.300 -0.040 0.000 1.077 191 R HN 0.647 nan 8.270 nan 0.000 0.454 192 Y N 2.266 122.632 120.300 0.110 0.000 2.304 192 Y HA 0.059 4.609 4.550 -0.000 0.000 0.327 192 Y C 1.286 177.225 175.900 0.064 0.000 1.209 192 Y CA -0.400 57.782 58.100 0.135 0.000 1.299 192 Y CB 1.053 39.619 38.460 0.177 0.000 1.249 192 Y HN 0.647 nan 8.280 nan 0.000 0.519 193 N N -0.377 118.476 118.700 0.255 0.000 2.251 193 N HA 0.100 4.840 4.740 -0.000 0.000 0.217 193 N C -0.296 175.289 175.510 0.125 0.000 1.124 193 N CA 0.100 53.240 53.050 0.149 0.000 0.843 193 N CB 0.715 39.279 38.487 0.129 0.000 1.024 193 N HN 0.555 nan 8.380 nan 0.000 0.501 194 T N -1.299 113.341 114.554 0.142 0.000 2.831 194 T HA 0.091 4.441 4.350 -0.000 0.000 0.333 194 T C 0.245 174.991 174.700 0.077 0.000 1.684 194 T CA -0.527 61.623 62.100 0.083 0.000 1.049 194 T CB 1.192 70.082 68.868 0.038 0.000 1.518 194 T HN -0.025 nan 8.240 nan 0.000 0.491 195 V N -0.038 119.914 119.914 0.064 0.000 3.506 195 V HA 0.502 4.622 4.120 -0.000 0.000 0.263 195 V C 0.687 176.763 176.094 -0.031 0.000 1.203 195 V CA 0.410 62.776 62.300 0.109 0.000 1.133 195 V CB -0.173 31.736 31.823 0.142 0.000 0.802 195 V HN 0.734 nan 8.190 nan 0.000 0.459 196 E N 2.162 122.309 120.200 -0.088 0.000 1.775 196 E HA 0.438 4.788 4.350 -0.000 0.000 0.266 196 E C -0.653 175.768 176.600 -0.299 0.000 1.191 196 E CA 0.218 56.528 56.400 -0.151 0.000 1.048 196 E CB 0.899 30.549 29.700 -0.083 0.000 1.081 196 E HN 0.487 nan 8.360 nan 0.000 0.434 197 V N 1.347 120.908 119.914 -0.589 0.000 2.971 197 V HA 0.124 4.243 4.120 -0.000 0.000 0.309 197 V C -0.145 175.407 176.094 -0.902 0.000 1.130 197 V CA -1.083 60.734 62.300 -0.804 0.000 0.964 197 V CB 2.650 33.736 31.823 -1.228 0.000 1.029 197 V HN 0.312 nan 8.190 nan 0.000 0.427 198 D N 2.132 122.226 120.400 -0.511 0.000 2.517 198 D HA 0.237 4.877 4.640 -0.000 0.000 0.220 198 D C 0.816 176.981 176.300 -0.225 0.000 1.158 198 D CA -0.154 53.673 54.000 -0.288 0.000 0.992 198 D CB 0.263 40.997 40.800 -0.110 0.000 1.058 198 D HN 0.329 nan 8.370 nan 0.000 0.516 199 F N 1.298 121.242 119.950 -0.009 0.000 2.063 199 F HA -0.234 4.293 4.527 -0.000 0.000 0.298 199 F C 2.147 178.054 175.800 0.179 0.000 1.109 199 F CA 1.140 59.183 58.000 0.070 0.000 1.212 199 F CB -0.378 38.661 39.000 0.064 0.000 0.973 199 F HN 0.300 nan 8.300 nan 0.000 0.480 200 D N -0.003 120.587 120.400 0.316 0.000 2.097 200 D HA -0.147 4.493 4.640 -0.000 0.000 0.195 200 D C 2.372 178.833 176.300 0.269 0.000 0.989 200 D CA 1.616 55.785 54.000 0.281 0.000 0.827 200 D CB -0.694 40.228 40.800 0.203 0.000 0.966 200 D HN 0.279 nan 8.370 nan 0.000 0.456 201 A N 0.714 123.638 122.820 0.173 0.000 1.930 201 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 201 A C 2.543 180.207 177.584 0.133 0.000 1.175 201 A CA 0.989 53.107 52.037 0.135 0.000 0.627 201 A CB -0.610 18.440 19.000 0.083 0.000 0.815 201 A HN 0.140 nan 8.150 nan 0.000 0.443 202 V N -1.423 118.562 119.914 0.118 0.000 2.427 202 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 202 V C 2.319 178.463 176.094 0.083 0.000 1.051 202 V CA 1.922 64.222 62.300 -0.001 0.000 1.048 202 V CB -1.004 30.819 31.823 -0.001 0.000 0.666 202 V HN 0.733 nan 8.190 nan 0.000 0.456 203 Y N 1.588 122.022 120.300 0.224 0.000 2.181 203 Y HA -0.210 4.340 4.550 -0.000 0.000 0.288 203 Y C 2.382 178.379 175.900 0.161 0.000 1.146 203 Y CA 1.675 59.968 58.100 0.322 0.000 1.164 203 Y CB -0.448 38.244 38.460 0.386 0.000 0.982 203 Y HN 0.147 nan 8.280 nan 0.000 0.515 204 A N -0.970 121.976 122.820 0.210 0.000 1.933 204 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 204 A C 2.464 180.025 177.584 -0.039 0.000 1.175 204 A CA 1.842 53.921 52.037 0.070 0.000 0.628 204 A CB -1.330 17.751 19.000 0.135 0.000 0.814 204 A HN 0.526 nan 8.150 nan 0.000 0.444 205 S N -0.629 115.068 115.700 -0.005 0.000 2.338 205 S HA -0.127 4.343 4.470 -0.000 0.000 0.218 205 S C 1.950 176.503 174.600 -0.077 0.000 1.032 205 S CA 1.608 59.820 58.200 0.020 0.000 0.999 205 S CB -0.601 62.716 63.200 0.195 0.000 0.905 205 S HN 0.301 nan 8.310 nan 0.000 0.439 206 V N 3.044 122.810 119.914 -0.247 0.000 2.252 206 V HA -0.238 3.882 4.120 -0.000 0.000 0.249 206 V C 2.718 178.591 176.094 -0.367 0.000 1.056 206 V CA 2.487 64.513 62.300 -0.458 0.000 1.022 206 V CB -0.931 30.250 31.823 -1.069 0.000 0.641 206 V HN 0.545 nan 8.190 nan 0.000 0.445 207 R N 0.263 120.535 120.500 -0.380 0.000 2.096 207 R HA -0.187 4.152 4.340 -0.000 0.000 0.240 207 R C 2.304 178.501 176.300 -0.171 0.000 1.139 207 R CA 2.152 58.074 56.100 -0.296 0.000 0.952 207 R CB -0.831 29.234 30.300 -0.391 0.000 0.854 207 R HN 0.542 nan 8.270 nan 0.000 0.436 208 G N 0.925 109.644 108.800 -0.135 0.000 2.402 208 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.216 208 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.216 208 G C 1.524 176.385 174.900 -0.064 0.000 1.162 208 G CA 0.687 45.741 45.100 -0.076 0.000 0.777 208 G HN 0.257 nan 8.290 nan 0.000 0.539 209 L N -0.040 121.134 121.223 -0.081 0.000 2.083 209 L HA -0.005 4.335 4.340 -0.000 0.000 0.209 209 L C 2.875 179.708 176.870 -0.062 0.000 1.083 209 L CA 0.497 55.294 54.840 -0.070 0.000 0.752 209 L CB -0.414 41.595 42.059 -0.083 0.000 0.899 209 L HN 0.187 nan 8.230 nan 0.000 0.433 210 L N -1.038 120.133 121.223 -0.086 0.000 2.056 210 L HA -0.214 4.126 4.340 -0.000 0.000 0.207 210 L C 2.528 179.406 176.870 0.012 0.000 1.078 210 L CA 0.674 55.486 54.840 -0.048 0.000 0.749 210 L CB -0.418 41.596 42.059 -0.075 0.000 0.901 210 L HN 0.220 nan 8.230 nan 0.000 0.433 211 L N 0.266 121.484 121.223 -0.007 0.000 2.017 211 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 211 L C 2.568 179.493 176.870 0.092 0.000 1.073 211 L CA 1.734 56.598 54.840 0.040 0.000 0.745 211 L CB -1.010 41.048 42.059 -0.001 0.000 0.894 211 L HN 0.236 nan 8.230 nan 0.000 0.432 212 K N -0.635 119.788 120.400 0.038 0.000 2.057 212 K HA -0.152 4.168 4.320 -0.000 0.000 0.207 212 K C 2.029 178.648 176.600 0.032 0.000 1.049 212 K CA 1.365 57.669 56.287 0.028 0.000 0.931 212 K CB -0.032 32.468 32.500 -0.000 0.000 0.714 212 K HN 0.245 nan 8.250 nan 0.000 0.440 213 A N 0.682 123.522 122.820 0.034 0.000 1.898 213 A HA -0.141 4.179 4.320 -0.000 0.000 0.216 213 A C 1.999 179.612 177.584 0.049 0.000 1.181 213 A CA 1.294 53.347 52.037 0.026 0.000 0.620 213 A CB -0.800 18.208 19.000 0.013 0.000 0.819 213 A HN 0.543 nan 8.150 nan 0.000 0.442 214 F N 1.027 120.956 119.950 -0.035 0.000 2.134 214 F HA -0.044 4.483 4.527 -0.000 0.000 0.299 214 F C 2.443 178.224 175.800 -0.032 0.000 1.097 214 F CA 1.317 59.297 58.000 -0.034 0.000 1.264 214 F CB -0.398 38.578 39.000 -0.041 0.000 1.001 214 F HN 0.240 nan 8.300 nan 0.000 0.479 215 A N 0.231 123.045 122.820 -0.011 0.000 1.873 215 A HA -0.150 4.170 4.320 -0.000 0.000 0.215 215 A C 2.066 179.568 177.584 -0.136 0.000 1.186 215 A CA 1.743 53.719 52.037 -0.102 0.000 0.616 215 A CB -0.797 18.233 19.000 0.050 0.000 0.823 215 A HN 0.575 nan 8.150 nan 0.000 0.442 216 E N -0.377 119.781 120.200 -0.070 0.000 2.371 216 E HA 0.012 4.362 4.350 -0.000 0.000 0.194 216 E C -0.175 176.400 176.600 -0.042 0.000 1.012 216 E CA 0.286 56.659 56.400 -0.046 0.000 0.860 216 E CB -0.092 29.597 29.700 -0.018 0.000 0.811 216 E HN 0.382 nan 8.360 nan 0.000 0.502 217 T N 1.367 115.878 114.554 -0.073 0.000 2.779 217 T HA 0.015 4.365 4.350 -0.000 0.000 0.296 217 T C -0.332 174.334 174.700 -0.056 0.000 0.938 217 T CA -0.088 61.987 62.100 -0.042 0.000 1.119 217 T CB 0.253 69.093 68.868 -0.047 0.000 0.891 217 T HN 0.132 nan 8.240 nan 0.000 0.526 218 H N 2.873 121.907 119.070 -0.060 0.000 3.086 218 H HA 0.304 4.860 4.556 -0.000 0.000 0.265 218 H C 0.416 175.721 175.328 -0.039 0.000 1.092 218 H CA 0.031 56.048 56.048 -0.052 0.000 1.487 218 H CB 0.103 29.852 29.762 -0.022 0.000 1.514 218 H HN 0.477 nan 8.280 nan 0.000 0.497 219 S N 4.721 120.181 115.700 -0.400 0.000 2.505 219 S HA 0.122 4.592 4.470 -0.000 0.000 0.276 219 S C 1.063 175.528 174.600 -0.225 0.000 1.274 219 S CA -0.646 57.401 58.200 -0.255 0.000 1.053 219 S CB 0.143 63.214 63.200 -0.215 0.000 0.919 219 S HN 0.804 nan 8.310 nan 0.000 0.490 220 L N 3.921 125.096 121.223 -0.081 0.000 2.640 220 L HA 0.506 4.846 4.340 -0.000 0.000 0.230 220 L C 0.575 177.482 176.870 0.061 0.000 1.123 220 L CA 0.007 54.820 54.840 -0.044 0.000 0.900 220 L CB 0.023 42.062 42.059 -0.033 0.000 1.146 220 L HN 0.761 nan 8.230 nan 0.000 0.484 221 A N -0.942 121.925 122.820 0.078 0.000 2.550 221 A HA 0.237 4.557 4.320 -0.000 0.000 0.295 221 A C -0.087 177.523 177.584 0.044 0.000 1.001 221 A CA -0.632 51.491 52.037 0.143 0.000 0.660 221 A CB 0.358 19.493 19.000 0.225 0.000 1.308 221 A HN -0.074 nan 8.150 nan 0.000 0.426 222 L N 0.132 121.356 121.223 0.002 0.000 2.093 222 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 222 L C 2.473 179.371 176.870 0.046 0.000 1.085 222 L CA 2.091 56.940 54.840 0.015 0.000 0.755 222 L CB -0.216 41.834 42.059 -0.015 0.000 0.904 222 L HN 1.040 nan 8.230 nan 0.000 0.435 223 Q N -0.603 119.224 119.800 0.046 0.000 2.096 223 Q HA -0.300 4.040 4.340 -0.000 0.000 0.204 223 Q C 2.097 178.153 176.000 0.093 0.000 0.982 223 Q CA 1.873 57.714 55.803 0.064 0.000 0.850 223 Q CB -0.259 28.513 28.738 0.056 0.000 0.901 223 Q HN 0.467 nan 8.270 nan 0.000 0.422 224 Q N -0.460 119.388 119.800 0.080 0.000 2.079 224 Q HA -0.153 4.187 4.340 -0.000 0.000 0.200 224 Q C 1.734 177.811 176.000 0.128 0.000 0.974 224 Q CA 1.700 57.560 55.803 0.096 0.000 0.840 224 Q CB 0.061 28.833 28.738 0.056 0.000 0.898 224 Q HN 0.420 nan 8.270 nan 0.000 0.430 225 T N 1.304 115.906 114.554 0.080 0.000 2.708 225 T HA -0.194 4.156 4.350 -0.000 0.000 0.266 225 T C 1.732 176.498 174.700 0.109 0.000 1.037 225 T CA 1.587 63.730 62.100 0.070 0.000 1.146 225 T CB -0.255 68.639 68.868 0.045 0.000 0.865 225 T HN 0.366 nan 8.240 nan 0.000 0.435 226 M N -0.067 119.603 119.600 0.117 0.000 2.149 226 M HA -0.174 4.306 4.480 -0.000 0.000 0.261 226 M C 2.118 178.478 176.300 0.101 0.000 1.064 226 M CA 1.699 57.060 55.300 0.102 0.000 1.102 226 M CB -0.269 32.384 32.600 0.087 0.000 1.369 226 M HN 0.336 nan 8.290 nan 0.000 0.408 227 Y N 1.317 121.630 120.300 0.021 0.000 2.145 227 Y HA -0.229 4.321 4.550 -0.000 0.000 0.286 227 Y C 2.152 178.060 175.900 0.013 0.000 1.145 227 Y CA 1.981 60.090 58.100 0.015 0.000 1.148 227 Y CB -0.205 38.263 38.460 0.014 0.000 0.981 227 Y HN 0.286 nan 8.280 nan 0.000 0.507 228 E N -0.048 120.169 120.200 0.029 0.000 2.153 228 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 228 E C 2.206 178.749 176.600 -0.095 0.000 0.988 228 E CA 1.513 57.880 56.400 -0.055 0.000 0.811 228 E CB -0.442 29.280 29.700 0.036 0.000 0.746 228 E HN 0.619 nan 8.360 nan 0.000 0.466 229 M N -0.169 119.404 119.600 -0.045 0.000 2.175 229 M HA -0.063 4.417 4.480 -0.000 0.000 0.264 229 M C 2.293 178.535 176.300 -0.096 0.000 1.063 229 M CA 1.735 57.011 55.300 -0.040 0.000 1.119 229 M CB -0.352 32.258 32.600 0.016 0.000 1.377 229 M HN 0.128 nan 8.290 nan 0.000 0.415 230 G N -0.379 108.342 108.800 -0.133 0.000 2.403 230 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.216 230 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.216 230 G C 1.557 176.334 174.900 -0.205 0.000 1.154 230 G CA 0.446 45.456 45.100 -0.149 0.000 0.784 230 G HN 0.350 nan 8.290 nan 0.000 0.538 231 R N 0.524 120.822 120.500 -0.337 0.000 2.081 231 R HA -0.003 4.337 4.340 -0.000 0.000 0.235 231 R C 2.832 179.031 176.300 -0.170 0.000 1.131 231 R CA 1.556 57.469 56.100 -0.310 0.000 0.960 231 R CB -0.385 29.658 30.300 -0.428 0.000 0.856 231 R HN 0.263 nan 8.270 nan 0.000 0.436 232 A N 0.168 122.900 122.820 -0.145 0.000 1.908 232 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 232 A C 2.266 179.792 177.584 -0.097 0.000 1.181 232 A CA 1.733 53.707 52.037 -0.104 0.000 0.627 232 A CB -0.600 18.349 19.000 -0.086 0.000 0.818 232 A HN 0.243 nan 8.150 nan 0.000 0.445 233 V N 0.591 120.442 119.914 -0.104 0.000 2.261 233 V HA -0.238 3.882 4.120 -0.000 0.000 0.246 233 V C 2.455 178.530 176.094 -0.032 0.000 1.047 233 V CA 1.812 64.062 62.300 -0.084 0.000 1.015 233 V CB -0.625 31.095 31.823 -0.172 0.000 0.642 233 V HN 0.525 nan 8.190 nan 0.000 0.446 234 I N 0.076 120.616 120.570 -0.050 0.000 2.226 234 I HA -0.220 3.950 4.170 -0.000 0.000 0.245 234 I C 2.480 178.584 176.117 -0.021 0.000 1.100 234 I CA 1.654 62.944 61.300 -0.016 0.000 1.374 234 I CB -1.285 36.699 38.000 -0.028 0.000 1.057 234 I HN 0.470 nan 8.210 nan 0.000 0.413 235 E N 0.092 120.260 120.200 -0.054 0.000 2.204 235 E HA -0.137 4.212 4.350 -0.000 0.000 0.194 235 E C 1.972 178.517 176.600 -0.090 0.000 0.989 235 E CA 1.475 57.839 56.400 -0.060 0.000 0.824 235 E CB 0.051 29.712 29.700 -0.065 0.000 0.756 235 E HN 0.462 nan 8.360 nan 0.000 0.477 236 T N -0.841 113.630 114.554 -0.138 0.000 3.009 236 T HA 0.004 4.354 4.350 -0.000 0.000 0.258 236 T C -0.015 174.421 174.700 -0.439 0.000 1.063 236 T CA 0.613 62.535 62.100 -0.298 0.000 1.139 236 T CB 0.037 68.665 68.868 -0.400 0.000 0.890 236 T HN 0.127 nan 8.240 nan 0.000 0.471 237 H N 0.521 119.568 119.070 -0.040 0.000 2.638 237 H HA 0.302 4.858 4.556 -0.000 0.000 0.317 237 H C -2.031 173.310 175.328 0.022 0.000 1.006 237 H CA -2.003 54.041 56.048 -0.008 0.000 1.222 237 H CB 1.719 31.480 29.762 -0.002 0.000 1.419 237 H HN -0.046 nan 8.280 nan 0.000 0.489 238 P HA -0.186 nan 4.420 nan 0.000 0.218 238 P C 1.223 178.596 177.300 0.122 0.000 1.149 238 P CA 0.956 64.108 63.100 0.086 0.000 0.817 238 P CB 0.433 32.164 31.700 0.051 0.000 0.785 239 E N -0.248 120.049 120.200 0.161 0.000 2.516 239 E HA -0.047 4.303 4.350 -0.000 0.000 0.199 239 E C 0.335 177.120 176.600 0.309 0.000 1.069 239 E CA 0.451 56.967 56.400 0.194 0.000 0.876 239 E CB -0.483 29.300 29.700 0.139 0.000 0.843 239 E HN 0.325 nan 8.360 nan 0.000 0.530 240 I N 1.973 122.695 120.570 0.253 0.000 2.355 240 I HA 0.116 4.286 4.170 -0.000 0.000 0.288 240 I C 0.188 176.398 176.117 0.155 0.000 0.999 240 I CA -0.595 60.838 61.300 0.222 0.000 1.163 240 I CB 1.575 39.669 38.000 0.158 0.000 1.316 240 I HN -0.272 nan 8.210 nan 0.000 0.454 241 D N 4.346 124.838 120.400 0.153 0.000 2.249 241 D HA 0.000 4.640 4.640 -0.000 0.000 0.205 241 D C 0.244 176.622 176.300 0.131 0.000 0.962 241 D CA 1.055 55.133 54.000 0.131 0.000 0.860 241 D CB 0.509 41.388 40.800 0.132 0.000 0.955 241 D HN 0.732 nan 8.370 nan 0.000 0.505 242 E N -0.717 119.580 120.200 0.161 0.000 2.388 242 E HA 0.426 4.775 4.350 -0.000 0.000 0.280 242 E C -1.311 175.408 176.600 0.198 0.000 1.019 242 E CA -0.805 55.687 56.400 0.153 0.000 0.806 242 E CB 1.630 31.429 29.700 0.165 0.000 1.246 242 E HN -0.057 nan 8.360 nan 0.000 0.443 243 I N 1.100 121.744 120.570 0.123 0.000 2.534 243 I HA 0.442 4.612 4.170 -0.000 0.000 0.288 243 I C -1.593 174.540 176.117 0.027 0.000 1.077 243 I CA -0.715 60.679 61.300 0.157 0.000 1.051 243 I CB 1.458 39.541 38.000 0.139 0.000 1.234 243 I HN 0.522 nan 8.210 nan 0.000 0.425 244 K N 8.039 128.422 120.400 -0.029 0.000 2.164 244 K HA 0.708 5.028 4.320 -0.000 0.000 0.258 244 K C -1.206 175.373 176.600 -0.036 0.000 0.951 244 K CA -0.709 55.487 56.287 -0.153 0.000 0.844 244 K CB 2.295 34.520 32.500 -0.459 0.000 1.099 244 K HN 0.560 nan 8.250 nan 0.000 0.435 245 M N 0.890 120.469 119.600 -0.035 0.000 2.446 245 M HA 0.227 4.707 4.480 -0.000 0.000 0.294 245 M C -0.903 175.389 176.300 -0.012 0.000 1.158 245 M CA -0.684 54.617 55.300 0.002 0.000 0.899 245 M CB 2.522 35.135 32.600 0.021 0.000 1.687 245 M HN 0.431 nan 8.290 nan 0.000 0.455 246 S N 3.953 119.651 115.700 -0.004 0.000 2.669 246 S HA 0.697 5.167 4.470 -0.000 0.000 0.315 246 S C -1.377 173.218 174.600 -0.008 0.000 1.106 246 S CA -0.661 57.536 58.200 -0.004 0.000 1.107 246 S CB 0.296 63.496 63.200 -0.000 0.000 0.990 246 S HN 0.652 nan 8.310 nan 0.000 0.471 247 L N 7.083 128.302 121.223 -0.007 0.000 2.319 247 L HA 0.564 4.904 4.340 -0.000 0.000 0.281 247 L C -2.303 174.553 176.870 -0.023 0.000 1.005 247 L CA -2.122 52.703 54.840 -0.025 0.000 0.828 247 L CB 2.058 44.109 42.059 -0.014 0.000 1.227 247 L HN 0.438 nan 8.230 nan 0.000 0.415 248 P HA 0.095 nan 4.420 nan 0.000 0.282 248 P C -1.023 176.218 177.300 -0.098 0.000 1.249 248 P CA -0.533 62.536 63.100 -0.050 0.000 0.806 248 P CB 1.345 32.890 31.700 -0.259 0.000 0.984 249 N N 2.754 121.391 118.700 -0.106 0.000 2.500 249 N HA 0.069 4.808 4.740 -0.000 0.000 0.236 249 N C -0.341 174.945 175.510 -0.375 0.000 1.022 249 N CA -0.138 52.799 53.050 -0.188 0.000 0.935 249 N CB 0.071 38.464 38.487 -0.157 0.000 1.147 249 N HN 0.160 nan 8.380 nan 0.000 0.512 250 K N 3.402 123.662 120.400 -0.233 0.000 2.171 250 K HA 0.068 4.388 4.320 -0.000 0.000 0.274 250 K C -0.357 176.193 176.600 -0.083 0.000 1.110 250 K CA -0.341 55.823 56.287 -0.205 0.000 0.952 250 K CB -0.086 32.350 32.500 -0.107 0.000 1.309 250 K HN 0.566 nan 8.250 nan 0.000 0.414 251 H N 1.798 120.790 119.070 -0.130 0.000 3.157 251 H HA -0.047 4.508 4.556 -0.000 0.000 0.299 251 H C -0.357 174.686 175.328 -0.475 0.000 0.961 251 H CA 0.208 56.038 56.048 -0.363 0.000 1.428 251 H CB 0.156 29.569 29.762 -0.583 0.000 1.459 251 H HN 0.360 nan 8.280 nan 0.000 0.566 252 H N 3.441 122.297 119.070 -0.356 0.000 2.718 252 H HA 0.167 4.723 4.556 -0.000 0.000 0.295 252 H C -0.833 174.467 175.328 -0.047 0.000 1.051 252 H CA -0.642 55.302 56.048 -0.173 0.000 1.260 252 H CB -0.033 29.629 29.762 -0.166 0.000 1.403 252 H HN 0.447 nan 8.280 nan 0.000 0.488 253 F N 2.711 122.834 119.950 0.288 0.000 2.445 253 F HA 0.094 4.621 4.527 -0.000 0.000 0.359 253 F C 0.443 176.403 175.800 0.267 0.000 1.101 253 F CA -0.842 57.327 58.000 0.281 0.000 1.177 253 F CB 0.480 39.622 39.000 0.236 0.000 1.110 253 F HN 0.361 nan 8.300 nan 0.000 0.522 254 L N 5.711 127.100 121.223 0.278 0.000 2.530 254 L HA 0.200 4.539 4.340 -0.000 0.000 0.273 254 L C -0.277 176.586 176.870 -0.012 0.000 1.141 254 L CA 0.141 54.858 54.840 -0.204 0.000 0.905 254 L CB -0.124 41.837 42.059 -0.163 0.000 1.202 254 L HN 0.346 nan 8.230 nan 0.000 0.473 255 V N 4.221 124.112 119.914 -0.038 0.000 2.740 255 V HA 0.020 4.140 4.120 -0.000 0.000 0.303 255 V C 0.309 176.417 176.094 0.023 0.000 1.054 255 V CA -0.397 61.939 62.300 0.060 0.000 1.106 255 V CB 0.891 32.771 31.823 0.095 0.000 0.957 255 V HN 0.777 nan 8.190 nan 0.000 0.486 256 D N 3.674 124.093 120.400 0.031 0.000 2.365 256 D HA 0.248 4.888 4.640 -0.000 0.000 0.237 256 D C 0.570 176.838 176.300 -0.053 0.000 1.190 256 D CA 0.042 54.026 54.000 -0.026 0.000 0.867 256 D CB 0.590 41.355 40.800 -0.058 0.000 1.050 256 D HN 0.467 nan 8.370 nan 0.000 0.491 257 L N 2.959 124.167 121.223 -0.024 0.000 2.607 257 L HA 0.055 4.395 4.340 -0.000 0.000 0.228 257 L C 1.991 178.774 176.870 -0.146 0.000 1.123 257 L CA -0.205 54.656 54.840 0.035 0.000 0.890 257 L CB 0.019 42.174 42.059 0.159 0.000 1.103 257 L HN 0.372 nan 8.230 nan 0.000 0.468 258 Q N 0.579 120.271 119.800 -0.180 0.000 2.096 258 Q HA -0.168 4.172 4.340 -0.000 0.000 0.204 258 Q C -0.317 175.518 176.000 -0.276 0.000 0.982 258 Q CA 1.657 57.360 55.803 -0.166 0.000 0.850 258 Q CB -1.538 27.125 28.738 -0.124 0.000 0.901 258 Q HN 0.405 nan 8.270 nan 0.000 0.422 259 P HA -0.129 nan 4.420 nan 0.000 0.221 259 P C 0.345 177.333 177.300 -0.520 0.000 1.145 259 P CA 1.092 63.833 63.100 -0.598 0.000 0.795 259 P CB -0.221 30.963 31.700 -0.861 0.000 0.775 260 F N -2.496 117.449 119.950 -0.008 0.000 2.647 260 F HA 0.443 4.970 4.527 -0.000 0.000 0.300 260 F C 1.512 177.309 175.800 -0.004 0.000 1.106 260 F CA -0.181 57.815 58.000 -0.007 0.000 1.313 260 F CB -0.381 38.614 39.000 -0.007 0.000 1.007 260 F HN -0.115 nan 8.300 nan 0.000 0.536 261 G N 1.056 109.881 108.800 0.041 0.000 2.176 261 G HA2 -0.260 3.699 3.960 -0.000 0.000 0.252 261 G HA3 -0.260 3.699 3.960 -0.000 0.000 0.252 261 G C -0.214 174.712 174.900 0.044 0.000 1.024 261 G CA -0.100 45.020 45.100 0.034 0.000 0.755 261 G HN 0.465 nan 8.290 nan 0.000 0.507 262 Q N -0.033 119.797 119.800 0.050 0.000 2.451 262 Q HA 0.562 4.901 4.340 -0.000 0.000 0.281 262 Q C -0.750 175.265 176.000 0.025 0.000 1.099 262 Q CA -0.866 54.968 55.803 0.052 0.000 0.806 262 Q CB 1.963 30.756 28.738 0.093 0.000 1.419 262 Q HN 0.398 nan 8.270 nan 0.000 0.427 263 D N 0.140 120.552 120.400 0.021 0.000 2.385 263 D HA 0.231 4.871 4.640 -0.000 0.000 0.254 263 D C -0.638 175.668 176.300 0.010 0.000 1.053 263 D CA -0.631 53.374 54.000 0.008 0.000 0.992 263 D CB 0.897 41.702 40.800 0.009 0.000 1.145 263 D HN 0.350 nan 8.370 nan 0.000 0.523 264 N N 0.415 119.112 118.700 -0.005 0.000 2.716 264 N HA 0.229 4.969 4.740 -0.000 0.000 0.253 264 N C -2.611 172.884 175.510 -0.024 0.000 1.170 264 N CA -1.617 51.418 53.050 -0.025 0.000 0.807 264 N CB 1.355 39.803 38.487 -0.064 0.000 1.183 264 N HN 0.183 nan 8.380 nan 0.000 0.524 265 P HA 0.171 nan 4.420 nan 0.000 0.231 265 P C -0.779 176.552 177.300 0.052 0.000 1.756 265 P CA -0.021 63.096 63.100 0.029 0.000 0.990 265 P CB -0.502 31.220 31.700 0.036 0.000 1.973 266 N N 1.091 119.809 118.700 0.031 0.000 2.727 266 N HA -0.163 4.577 4.740 -0.000 0.000 0.249 266 N C 0.491 176.139 175.510 0.228 0.000 1.048 266 N CA 0.964 54.088 53.050 0.125 0.000 0.714 266 N CB -1.185 37.437 38.487 0.224 0.000 0.959 266 N HN 0.553 nan 8.380 nan 0.000 0.544 267 E N -0.846 119.379 120.200 0.042 0.000 2.354 267 E HA 0.134 4.484 4.350 -0.000 0.000 0.203 267 E C 0.107 176.809 176.600 0.169 0.000 0.841 267 E CA 0.253 56.762 56.400 0.181 0.000 1.046 267 E CB 0.682 30.443 29.700 0.102 0.000 1.040 267 E HN 0.051 nan 8.360 nan 0.000 0.504 268 V N 2.716 122.553 119.914 -0.129 0.000 2.350 268 V HA 0.294 4.413 4.120 -0.000 0.000 0.276 268 V C -0.854 175.078 176.094 -0.270 0.000 1.028 268 V CA -0.193 62.079 62.300 -0.047 0.000 0.860 268 V CB 0.191 32.009 31.823 -0.007 0.000 0.990 268 V HN 0.043 nan 8.190 nan 0.000 0.453 269 F N 3.451 123.502 119.950 0.168 0.000 2.577 269 F HA 0.509 5.035 4.527 -0.000 0.000 0.318 269 F C -0.377 175.570 175.800 0.244 0.000 1.065 269 F CA -1.154 56.974 58.000 0.213 0.000 0.929 269 F CB 1.704 40.837 39.000 0.222 0.000 1.237 269 F HN 0.498 nan 8.300 nan 0.000 0.468 270 Y N 1.543 122.034 120.300 0.319 0.000 2.342 270 Y HA 0.719 5.269 4.550 -0.000 0.000 0.338 270 Y C -0.680 175.299 175.900 0.132 0.000 0.965 270 Y CA -1.145 57.083 58.100 0.213 0.000 1.159 270 Y CB 1.017 39.617 38.460 0.234 0.000 1.157 270 Y HN 0.727 nan 8.280 nan 0.000 0.486 271 A N 6.051 128.754 122.820 -0.195 0.000 2.650 271 A HA 0.648 4.968 4.320 -0.000 0.000 0.320 271 A C 0.070 177.303 177.584 -0.585 0.000 1.466 271 A CA -0.153 51.532 52.037 -0.588 0.000 1.099 271 A CB -0.850 17.852 19.000 -0.497 0.000 1.136 271 A HN 0.962 nan 8.150 nan 0.000 0.532 272 A N 2.363 124.720 122.820 -0.772 0.000 2.425 272 A HA 0.438 4.757 4.320 -0.000 0.000 0.249 272 A C 0.578 178.077 177.584 -0.142 0.000 1.084 272 A CA -0.325 51.436 52.037 -0.459 0.000 0.781 272 A CB 0.206 19.093 19.000 -0.187 0.000 1.019 272 A HN 0.735 nan 8.150 nan 0.000 0.490 273 D N 0.953 121.348 120.400 -0.009 0.000 2.106 273 D HA 0.039 4.678 4.640 -0.000 0.000 0.203 273 D C 0.577 176.947 176.300 0.118 0.000 0.977 273 D CA 1.358 55.372 54.000 0.024 0.000 0.844 273 D CB 0.084 40.916 40.800 0.053 0.000 1.002 273 D HN 0.634 nan 8.370 nan 0.000 0.461 274 R N 0.236 120.833 120.500 0.160 0.000 2.771 274 R HA 0.470 4.810 4.340 -0.000 0.000 0.274 274 R C -2.197 174.204 176.300 0.168 0.000 0.987 274 R CA -1.313 54.910 56.100 0.205 0.000 0.908 274 R CB 2.025 32.423 30.300 0.164 0.000 1.213 274 R HN 0.056 nan 8.270 nan 0.000 0.468 275 P HA 0.260 nan 4.420 nan 0.000 0.279 275 P C -1.475 175.910 177.300 0.143 0.000 1.282 275 P CA -0.271 62.860 63.100 0.051 0.000 0.788 275 P CB 0.538 32.233 31.700 -0.007 0.000 1.139 276 Y N -4.025 116.266 120.300 -0.015 0.000 2.571 276 Y HA 0.644 5.194 4.550 -0.000 0.000 0.341 276 Y C 0.034 175.844 175.900 -0.151 0.000 1.076 276 Y CA -1.490 56.489 58.100 -0.201 0.000 1.029 276 Y CB 0.492 38.803 38.460 -0.250 0.000 1.308 276 Y HN 0.546 nan 8.280 nan 0.000 0.461 277 G N 1.480 110.224 108.800 -0.093 0.000 2.527 277 G HA2 0.418 4.378 3.960 -0.000 0.000 0.248 277 G HA3 0.418 4.378 3.960 -0.000 0.000 0.248 277 G C -1.683 173.256 174.900 0.064 0.000 1.231 277 G CA -0.433 44.659 45.100 -0.012 0.000 0.838 277 G HN 0.760 nan 8.290 nan 0.000 0.570 278 L N 2.131 123.369 121.223 0.026 0.000 2.457 278 L HA 0.561 4.900 4.340 -0.000 0.000 0.266 278 L C -1.215 175.664 176.870 0.016 0.000 0.979 278 L CA -0.740 54.139 54.840 0.065 0.000 0.857 278 L CB 1.535 43.636 42.059 0.069 0.000 1.213 278 L HN 0.309 nan 8.230 nan 0.000 0.418 279 I N 4.398 124.975 120.570 0.012 0.000 2.339 279 I HA 0.477 4.647 4.170 -0.000 0.000 0.290 279 I C -0.246 175.875 176.117 0.008 0.000 0.994 279 I CA -0.090 61.212 61.300 0.004 0.000 1.191 279 I CB 1.547 39.548 38.000 0.000 0.000 1.343 279 I HN 0.562 nan 8.210 nan 0.000 0.458 280 E N 5.386 125.588 120.200 0.003 0.000 2.293 280 E HA 0.922 5.272 4.350 -0.000 0.000 0.270 280 E C -1.186 175.408 176.600 -0.010 0.000 0.879 280 E CA -1.222 55.174 56.400 -0.007 0.000 0.756 280 E CB 2.718 32.407 29.700 -0.017 0.000 1.208 280 E HN 0.591 nan 8.360 nan 0.000 0.428 281 A N 1.327 124.136 122.820 -0.018 0.000 2.601 281 A HA 0.664 4.984 4.320 -0.000 0.000 0.291 281 A C -1.180 176.377 177.584 -0.046 0.000 1.075 281 A CA -0.750 51.278 52.037 -0.015 0.000 0.671 281 A CB 2.014 21.035 19.000 0.035 0.000 1.277 281 A HN 0.399 nan 8.150 nan 0.000 0.417 282 T N 1.987 116.512 114.554 -0.048 0.000 2.792 282 T HA 0.573 4.923 4.350 -0.000 0.000 0.280 282 T C -0.594 174.103 174.700 -0.005 0.000 0.990 282 T CA -0.217 61.837 62.100 -0.077 0.000 0.960 282 T CB 0.590 69.379 68.868 -0.132 0.000 0.939 282 T HN 0.418 nan 8.240 nan 0.000 0.439 283 I N 4.716 125.285 120.570 -0.003 0.000 2.354 283 I HA 0.343 4.513 4.170 -0.000 0.000 0.286 283 I C 0.204 176.331 176.117 0.016 0.000 1.007 283 I CA -0.781 60.526 61.300 0.012 0.000 1.167 283 I CB 1.170 39.136 38.000 -0.056 0.000 1.320 283 I HN 0.710 nan 8.210 nan 0.000 0.458 284 Q N 5.069 124.892 119.800 0.038 0.000 2.416 284 Q HA 0.644 4.984 4.340 -0.000 0.000 0.279 284 Q C -0.367 175.664 176.000 0.051 0.000 1.101 284 Q CA -1.106 54.728 55.803 0.052 0.000 0.830 284 Q CB 2.284 31.062 28.738 0.066 0.000 1.402 284 Q HN 0.464 nan 8.270 nan 0.000 0.445 285 R N 1.136 121.672 120.500 0.060 0.000 2.389 285 R HA 0.047 4.387 4.340 -0.000 0.000 0.295 285 R C -0.403 175.932 176.300 0.058 0.000 1.075 285 R CA -0.125 56.007 56.100 0.054 0.000 1.005 285 R CB 0.723 31.060 30.300 0.062 0.000 0.987 285 R HN 0.767 nan 8.270 nan 0.000 0.452 286 E N 2.711 122.941 120.200 0.051 0.000 2.480 286 E HA -0.001 4.349 4.350 -0.000 0.000 0.258 286 E C 0.326 176.956 176.600 0.051 0.000 0.984 286 E CA 1.286 57.717 56.400 0.051 0.000 0.930 286 E CB 0.224 29.951 29.700 0.045 0.000 0.936 286 E HN 0.881 nan 8.360 nan 0.000 0.466 287 G N 3.203 112.034 108.800 0.053 0.000 2.132 287 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.228 287 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.228 287 G C -0.079 174.859 174.900 0.064 0.000 1.000 287 G CA 0.290 45.422 45.100 0.053 0.000 0.693 287 G HN 0.816 nan 8.290 nan 0.000 0.515 288 S N -0.953 114.791 115.700 0.074 0.000 2.578 288 S HA 0.760 5.230 4.470 -0.000 0.000 0.301 288 S C 0.334 174.998 174.600 0.105 0.000 1.091 288 S CA -0.470 57.785 58.200 0.092 0.000 1.032 288 S CB 2.232 65.492 63.200 0.101 0.000 1.064 288 S HN 0.700 nan 8.310 nan 0.000 0.508 289 R N 0.382 120.959 120.500 0.128 0.000 2.619 289 R HA 0.193 4.533 4.340 -0.000 0.000 0.268 289 R C 0.801 177.197 176.300 0.160 0.000 0.990 289 R CA 0.860 57.048 56.100 0.147 0.000 1.092 289 R CB 0.060 30.479 30.300 0.199 0.000 0.935 289 R HN 0.917 nan 8.270 nan 0.000 0.415 290 A N 2.729 125.631 122.820 0.137 0.000 2.419 290 A HA 0.081 4.401 4.320 -0.000 0.000 0.233 290 A C -0.096 177.574 177.584 0.143 0.000 1.217 290 A CA 0.280 52.391 52.037 0.123 0.000 0.944 290 A CB 0.294 19.341 19.000 0.077 0.000 1.025 290 A HN 0.856 nan 8.150 nan 0.000 0.524 291 D N -1.929 118.571 120.400 0.167 0.000 2.720 291 D HA 0.203 4.843 4.640 -0.000 0.000 0.285 291 D C 0.026 176.450 176.300 0.206 0.000 1.359 291 D CA -0.430 53.670 54.000 0.167 0.000 0.818 291 D CB -1.094 39.761 40.800 0.093 0.000 1.108 291 D HN 0.369 nan 8.370 nan 0.000 0.474 292 H N 0.996 120.205 119.070 0.231 0.000 3.034 292 H HA 0.072 4.628 4.556 -0.000 0.000 0.324 292 H C -1.304 174.095 175.328 0.119 0.000 1.015 292 H CA -0.725 55.416 56.048 0.155 0.000 1.429 292 H CB 1.159 30.990 29.762 0.115 0.000 1.429 292 H HN -0.099 nan 8.280 nan 0.000 0.585 293 P HA -0.185 nan 4.420 nan 0.000 0.218 293 P C 1.619 178.946 177.300 0.045 0.000 1.148 293 P CA 1.078 64.154 63.100 -0.040 0.000 0.822 293 P CB 0.099 31.711 31.700 -0.147 0.000 0.784 294 I N -2.050 118.596 120.570 0.127 0.000 2.530 294 I HA -0.194 3.976 4.170 -0.000 0.000 0.257 294 I C 1.123 177.112 176.117 -0.214 0.000 1.179 294 I CA 1.323 62.555 61.300 -0.113 0.000 1.440 294 I CB -0.151 37.657 38.000 -0.320 0.000 1.087 294 I HN 0.020 nan 8.210 nan 0.000 0.440 295 W N -0.563 120.793 121.300 0.093 0.000 3.139 295 W HA 0.049 4.709 4.660 -0.000 0.000 0.260 295 W C 2.447 178.981 176.519 0.023 0.000 1.312 295 W CA -0.171 57.199 57.345 0.042 0.000 1.606 295 W CB 0.024 29.513 29.460 0.049 0.000 1.118 295 W HN -0.027 nan 8.180 nan 0.000 0.675 296 S N -0.188 115.625 115.700 0.188 0.000 2.384 296 S HA 0.101 4.571 4.470 -0.000 0.000 0.217 296 S C 1.091 175.726 174.600 0.059 0.000 1.041 296 S CA 1.084 59.351 58.200 0.112 0.000 0.948 296 S CB -0.958 62.288 63.200 0.076 0.000 0.872 296 S HN 0.452 nan 8.310 nan 0.000 0.512 297 N N 0.000 118.713 118.700 0.022 0.000 1.763 297 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 297 N CA 0.000 53.041 53.050 -0.014 0.000 0.885 297 N CB 0.000 38.479 38.487 -0.014 0.000 1.341 297 N HN 0.000 nan 8.380 nan 0.000 0.667