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 1ykn_1_I DATA FIRST_RESID 1 DATA SEQUENCE PIELLPETPS QTAGPYVHIG LALEAAGNPT RDQEIWNRLA KPDAPGEHIL DATA SEQUENCE LLGQVYDGNG HLVRDSFLEV WQADANGEYQ DAYNLENAFN SFGRTATTFD DATA SEQUENCE AGEWTLHTVK PGVVNNAAGV PMAPHINISL FARGINIHLH TRLYFDDEAQ DATA SEQUENCE ANAKCPVLNL IEQPQRRETL IAKRCEVDGK TAYRFDIRIQ GEGETVFFDF 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.301 177.300 0.002 0.000 1.155 1 P CA 0.000 63.101 63.100 0.002 0.000 0.800 1 P CB 0.000 31.701 31.700 0.002 0.000 0.726 2 I N 1.660 122.231 120.570 0.002 0.000 2.517 2 I HA 0.134 4.303 4.170 -0.000 0.000 0.285 2 I C 0.506 176.624 176.117 0.003 0.000 1.106 2 I CA 0.083 61.385 61.300 0.002 0.000 1.402 2 I CB -0.108 37.893 38.000 0.003 0.000 1.399 2 I HN 0.267 nan 8.210 nan 0.000 0.535 3 E N 6.091 126.293 120.200 0.002 0.000 2.166 3 E HA 0.419 4.769 4.350 -0.000 0.000 0.275 3 E C -0.501 176.100 176.600 0.002 0.000 0.941 3 E CA -0.935 55.466 56.400 0.002 0.000 0.784 3 E CB 2.534 32.235 29.700 0.002 0.000 1.115 3 E HN 0.212 nan 8.360 nan 0.000 0.399 4 L N 1.586 122.811 121.223 0.003 0.000 2.440 4 L HA 0.372 4.711 4.340 -0.000 0.000 0.262 4 L C 0.382 177.254 176.870 0.003 0.000 1.072 4 L CA -0.752 54.090 54.840 0.003 0.000 0.798 4 L CB 0.245 42.306 42.059 0.004 0.000 1.307 4 L HN 0.443 nan 8.230 nan 0.000 0.475 5 L N 2.783 124.007 121.223 0.002 0.000 2.485 5 L HA 0.183 4.523 4.340 -0.000 0.000 0.275 5 L C -1.774 175.098 176.870 0.003 0.000 1.207 5 L CA -1.422 53.419 54.840 0.002 0.000 0.855 5 L CB -0.178 41.882 42.059 0.002 0.000 1.114 5 L HN 0.478 nan 8.230 nan 0.000 0.485 6 P HA 0.114 nan 4.420 nan 0.000 0.278 6 P C -0.650 176.653 177.300 0.005 0.000 1.238 6 P CA -0.584 62.519 63.100 0.004 0.000 0.794 6 P CB 0.921 32.623 31.700 0.002 0.000 0.955 7 E N 0.934 121.138 120.200 0.007 0.000 2.414 7 E HA 0.040 4.390 4.350 -0.000 0.000 0.263 7 E C -0.339 176.268 176.600 0.012 0.000 1.000 7 E CA 0.002 56.409 56.400 0.011 0.000 0.914 7 E CB 0.327 30.037 29.700 0.015 0.000 0.948 7 E HN 0.335 nan 8.360 nan 0.000 0.444 8 T N 6.610 121.172 114.554 0.014 0.000 2.831 8 T HA 0.082 4.432 4.350 -0.000 0.000 0.291 8 T C -2.137 172.575 174.700 0.019 0.000 0.981 8 T CA -0.892 61.216 62.100 0.014 0.000 1.174 8 T CB 0.377 69.253 68.868 0.013 0.000 0.929 8 T HN 0.391 nan 8.240 nan 0.000 0.532 9 P HA 0.188 nan 4.420 nan 0.000 0.269 9 P C -0.176 177.140 177.300 0.027 0.000 1.215 9 P CA -0.390 62.719 63.100 0.016 0.000 0.780 9 P CB 0.520 32.225 31.700 0.008 0.000 0.898 10 S N 1.469 117.189 115.700 0.034 0.000 2.592 10 S HA 0.242 4.712 4.470 -0.000 0.000 0.271 10 S C -0.603 174.021 174.600 0.040 0.000 1.326 10 S CA -0.344 57.890 58.200 0.057 0.000 1.024 10 S CB -0.098 63.144 63.200 0.070 0.000 0.921 10 S HN 0.276 nan 8.310 nan 0.000 0.527 11 Q N 1.326 121.157 119.800 0.052 0.000 2.416 11 Q HA 0.258 4.598 4.340 -0.000 0.000 0.281 11 Q C -0.412 175.621 176.000 0.055 0.000 1.067 11 Q CA -0.632 55.191 55.803 0.033 0.000 0.809 11 Q CB 1.523 30.272 28.738 0.017 0.000 1.418 11 Q HN 0.782 nan 8.270 nan 0.000 0.411 12 T N 0.134 114.708 114.554 0.034 0.000 2.908 12 T HA 0.084 4.434 4.350 -0.000 0.000 0.325 12 T C 1.078 175.802 174.700 0.039 0.000 1.092 12 T CA 0.889 63.014 62.100 0.042 0.000 1.125 12 T CB 0.388 69.258 68.868 0.004 0.000 1.016 12 T HN 0.641 nan 8.240 nan 0.000 0.550 13 A N 3.211 126.071 122.820 0.066 0.000 2.206 13 A HA 0.508 4.828 4.320 -0.000 0.000 0.211 13 A C 1.373 178.924 177.584 -0.056 0.000 1.158 13 A CA 0.790 52.831 52.037 0.008 0.000 0.761 13 A CB -1.268 17.760 19.000 0.046 0.000 0.801 13 A HN 1.945 nan 8.150 nan 0.000 0.473 14 G N -0.898 107.866 108.800 -0.061 0.000 2.819 14 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.682 14 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.682 14 G C -1.299 173.471 174.900 -0.217 0.000 1.481 14 G CA -0.222 44.801 45.100 -0.129 0.000 0.904 14 G HN 0.138 nan 8.290 nan 0.000 0.563 15 P HA -0.022 nan 4.420 nan 0.000 0.219 15 P C 0.678 177.638 177.300 -0.568 0.000 1.150 15 P CA 1.442 64.216 63.100 -0.543 0.000 0.814 15 P CB 0.043 31.196 31.700 -0.912 0.000 0.787 16 Y N -0.821 119.418 120.300 -0.102 0.000 2.718 16 Y HA 0.176 4.726 4.550 -0.000 0.000 0.322 16 Y C 2.044 177.840 175.900 -0.173 0.000 1.122 16 Y CA -1.083 56.943 58.100 -0.123 0.000 1.348 16 Y CB -1.115 37.310 38.460 -0.059 0.000 1.174 16 Y HN -0.234 nan 8.280 nan 0.000 0.523 17 V N -0.009 119.790 119.914 -0.191 0.000 2.546 17 V HA -0.338 3.782 4.120 -0.000 0.000 0.254 17 V C 1.790 177.766 176.094 -0.195 0.000 1.076 17 V CA 2.273 64.435 62.300 -0.230 0.000 1.087 17 V CB -0.306 31.347 31.823 -0.284 0.000 0.674 17 V HN 0.659 nan 8.190 nan 0.000 0.470 18 H N -0.125 118.911 119.070 -0.057 0.000 2.489 18 H HA -0.108 4.448 4.556 -0.000 0.000 0.293 18 H C 2.209 177.498 175.328 -0.064 0.000 1.066 18 H CA 1.506 57.525 56.048 -0.049 0.000 1.305 18 H CB -0.188 29.608 29.762 0.056 0.000 1.386 18 H HN 0.687 nan 8.280 nan 0.000 0.551 19 I N -1.344 119.263 120.570 0.062 0.000 2.394 19 I HA 0.014 4.184 4.170 -0.000 0.000 0.251 19 I C 2.306 178.401 176.117 -0.037 0.000 1.136 19 I CA 1.778 63.086 61.300 0.014 0.000 1.425 19 I CB -0.072 37.932 38.000 0.007 0.000 1.079 19 I HN 0.082 nan 8.210 nan 0.000 0.425 20 G N 0.743 109.497 108.800 -0.077 0.000 2.796 20 G HA2 0.244 4.204 3.960 -0.000 0.000 0.210 20 G HA3 0.244 4.204 3.960 -0.000 0.000 0.210 20 G C 1.350 176.176 174.900 -0.123 0.000 1.146 20 G CA 0.168 45.210 45.100 -0.097 0.000 0.779 20 G HN 0.425 nan 8.290 nan 0.000 0.535 21 L N -0.559 120.552 121.223 -0.187 0.000 3.086 21 L HA 0.496 4.836 4.340 -0.000 0.000 0.274 21 L C 0.795 177.661 176.870 -0.006 0.000 1.184 21 L CA 0.141 54.856 54.840 -0.208 0.000 1.002 21 L CB 1.036 42.692 42.059 -0.671 0.000 1.383 21 L HN 0.145 nan 8.230 nan 0.000 0.582 22 A N -0.053 122.749 122.820 -0.029 0.000 3.422 22 A HA 0.413 4.733 4.320 -0.000 0.000 0.271 22 A C 0.328 177.785 177.584 -0.211 0.000 1.104 22 A CA -0.301 51.665 52.037 -0.118 0.000 0.899 22 A CB 0.068 19.117 19.000 0.081 0.000 1.309 22 A HN 0.040 nan 8.150 nan 0.000 0.580 23 L N 0.251 121.352 121.223 -0.204 0.000 2.131 23 L HA -0.106 4.234 4.340 -0.000 0.000 0.210 23 L C 2.250 179.010 176.870 -0.184 0.000 1.092 23 L CA 2.359 57.111 54.840 -0.146 0.000 0.759 23 L CB -0.653 41.339 42.059 -0.112 0.000 0.903 23 L HN 0.820 nan 8.230 nan 0.000 0.435 24 E N -0.138 119.864 120.200 -0.330 0.000 2.006 24 E HA -0.214 4.136 4.350 -0.000 0.000 0.192 24 E C 2.280 178.742 176.600 -0.229 0.000 0.993 24 E CA 1.197 57.410 56.400 -0.311 0.000 0.808 24 E CB -0.133 29.277 29.700 -0.483 0.000 0.764 24 E HN 0.391 nan 8.360 nan 0.000 0.449 25 A N 0.772 123.400 122.820 -0.320 0.000 2.024 25 A HA -0.124 4.196 4.320 -0.000 0.000 0.220 25 A C 2.208 179.767 177.584 -0.042 0.000 1.164 25 A CA 1.722 53.655 52.037 -0.173 0.000 0.643 25 A CB -0.635 18.222 19.000 -0.238 0.000 0.806 25 A HN 0.392 nan 8.150 nan 0.000 0.451 26 A N -1.516 121.298 122.820 -0.011 0.000 2.235 26 A HA 0.399 4.718 4.320 -0.000 0.000 0.208 26 A C 1.754 179.357 177.584 0.032 0.000 1.172 26 A CA 1.130 53.221 52.037 0.090 0.000 0.786 26 A CB -1.066 17.982 19.000 0.080 0.000 0.804 26 A HN 1.913 nan 8.150 nan 0.000 0.479 27 G N -0.353 108.441 108.800 -0.010 0.000 2.246 27 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.273 27 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.273 27 G C -0.210 174.671 174.900 -0.031 0.000 1.055 27 G CA 0.307 45.397 45.100 -0.018 0.000 0.851 27 G HN 0.505 nan 8.290 nan 0.000 0.500 28 N N 0.250 118.922 118.700 -0.046 0.000 2.362 28 N HA 0.558 5.297 4.740 -0.000 0.000 0.299 28 N C -2.426 173.052 175.510 -0.054 0.000 1.170 28 N CA -1.394 51.629 53.050 -0.046 0.000 0.825 28 N CB 2.008 40.468 38.487 -0.045 0.000 1.299 28 N HN 0.031 nan 8.380 nan 0.000 0.502 29 P HA 0.015 nan 4.420 nan 0.000 0.265 29 P C -0.057 177.214 177.300 -0.049 0.000 1.193 29 P CA 0.070 63.145 63.100 -0.042 0.000 0.765 29 P CB 0.086 31.767 31.700 -0.030 0.000 0.823 30 T N 1.275 115.798 114.554 -0.051 0.000 2.874 30 T HA 0.458 4.807 4.350 -0.000 0.000 0.281 30 T C 0.466 175.150 174.700 -0.027 0.000 0.994 30 T CA -0.792 61.277 62.100 -0.052 0.000 1.015 30 T CB 1.155 69.985 68.868 -0.063 0.000 1.028 30 T HN 0.271 nan 8.240 nan 0.000 0.523 31 R N 0.321 120.810 120.500 -0.018 0.000 2.553 31 R HA 0.316 4.656 4.340 -0.000 0.000 0.263 31 R C 1.037 177.343 176.300 0.010 0.000 1.066 31 R CA -0.839 55.259 56.100 -0.003 0.000 1.135 31 R CB 0.428 30.729 30.300 0.002 0.000 1.148 31 R HN 0.671 nan 8.270 nan 0.000 0.558 32 D N 1.092 121.502 120.400 0.017 0.000 2.149 32 D HA -0.185 4.454 4.640 -0.000 0.000 0.194 32 D C -0.103 176.222 176.300 0.043 0.000 1.001 32 D CA 1.782 55.797 54.000 0.026 0.000 0.849 32 D CB 0.283 41.099 40.800 0.027 0.000 0.939 32 D HN 0.393 nan 8.370 nan 0.000 0.449 33 Q N 0.421 120.253 119.800 0.054 0.000 2.309 33 Q HA 0.311 4.651 4.340 -0.000 0.000 0.270 33 Q C -0.801 175.260 176.000 0.101 0.000 1.023 33 Q CA -0.500 55.356 55.803 0.088 0.000 0.758 33 Q CB 2.352 31.148 28.738 0.097 0.000 1.247 33 Q HN -0.041 nan 8.270 nan 0.000 0.455 34 E N 2.471 122.752 120.200 0.134 0.000 2.238 34 E HA 0.424 4.774 4.350 -0.000 0.000 0.267 34 E C -0.681 176.078 176.600 0.265 0.000 0.887 34 E CA -0.769 55.725 56.400 0.156 0.000 0.769 34 E CB 2.326 32.083 29.700 0.095 0.000 1.187 34 E HN 0.548 nan 8.360 nan 0.000 0.416 35 I N 2.753 123.491 120.570 0.281 0.000 2.308 35 I HA 0.219 4.388 4.170 -0.000 0.000 0.293 35 I C 0.377 176.779 176.117 0.474 0.000 1.078 35 I CA -0.118 61.383 61.300 0.336 0.000 1.292 35 I CB 0.617 38.724 38.000 0.177 0.000 1.423 35 I HN 0.298 nan 8.210 nan 0.000 0.493 36 W N 5.624 127.014 121.300 0.150 0.000 3.778 36 W HA 0.193 4.853 4.660 -0.001 0.000 0.514 36 W C 0.431 176.989 176.519 0.064 0.000 1.349 36 W CA -0.534 56.868 57.345 0.096 0.000 0.858 36 W CB 1.113 30.631 29.460 0.097 0.000 2.586 36 W HN 0.494 nan 8.180 nan 0.000 0.675 37 N N 1.519 119.768 118.700 -0.750 0.000 2.251 37 N HA 0.080 4.820 4.740 -0.000 0.000 0.217 37 N C -0.443 174.993 175.510 -0.123 0.000 1.124 37 N CA -0.049 52.644 53.050 -0.595 0.000 0.843 37 N CB 0.014 37.986 38.487 -0.857 0.000 1.024 37 N HN 0.173 nan 8.380 nan 0.000 0.501 38 R N 0.567 121.059 120.500 -0.013 0.000 2.332 38 R HA 0.309 4.649 4.340 -0.000 0.000 0.306 38 R C 0.152 176.454 176.300 0.002 0.000 1.117 38 R CA -0.453 55.683 56.100 0.060 0.000 1.108 38 R CB 0.371 30.701 30.300 0.051 0.000 1.126 38 R HN -0.031 nan 8.270 nan 0.000 0.548 39 L N 2.176 123.377 121.223 -0.036 0.000 2.156 39 L HA 0.192 4.532 4.340 -0.000 0.000 0.208 39 L C 0.785 177.516 176.870 -0.232 0.000 1.095 39 L CA 1.256 55.971 54.840 -0.209 0.000 0.770 39 L CB -0.085 41.808 42.059 -0.278 0.000 0.914 39 L HN 0.542 nan 8.230 nan 0.000 0.439 40 A N -0.599 122.240 122.820 0.032 0.000 2.303 40 A HA 0.494 4.814 4.320 -0.000 0.000 0.320 40 A C -0.055 177.626 177.584 0.163 0.000 1.192 40 A CA -0.626 51.515 52.037 0.173 0.000 0.821 40 A CB 0.538 19.620 19.000 0.137 0.000 1.188 40 A HN 0.038 nan 8.150 nan 0.000 0.492 41 K N 2.517 123.010 120.400 0.154 0.000 2.168 41 K HA 0.254 4.574 4.320 -0.000 0.000 0.258 41 K C -1.744 174.984 176.600 0.213 0.000 1.010 41 K CA -1.683 54.684 56.287 0.132 0.000 0.929 41 K CB 0.797 33.345 32.500 0.080 0.000 0.998 41 K HN 0.319 nan 8.250 nan 0.000 0.479 42 P HA -0.241 nan 4.420 nan 0.000 0.219 42 P C 0.034 177.320 177.300 -0.023 0.000 1.151 42 P CA 1.537 64.652 63.100 0.025 0.000 0.850 42 P CB 0.125 31.818 31.700 -0.011 0.000 0.784 43 D N -2.205 118.228 120.400 0.056 0.000 2.615 43 D HA 0.218 4.858 4.640 -0.000 0.000 0.236 43 D C 0.120 176.493 176.300 0.122 0.000 1.233 43 D CA -0.397 53.634 54.000 0.051 0.000 0.829 43 D CB -0.336 40.478 40.800 0.024 0.000 1.024 43 D HN 0.002 nan 8.370 nan 0.000 0.490 44 A N 1.455 124.421 122.820 0.244 0.000 2.302 44 A HA 0.585 4.905 4.320 -0.000 0.000 0.285 44 A C -2.279 175.409 177.584 0.174 0.000 1.105 44 A CA -1.189 50.957 52.037 0.182 0.000 0.816 44 A CB 0.333 19.443 19.000 0.183 0.000 1.067 44 A HN 0.080 nan 8.150 nan 0.000 0.489 45 P HA 0.471 nan 4.420 nan 0.000 0.272 45 P C 0.501 177.749 177.300 -0.086 0.000 1.230 45 P CA 1.192 64.282 63.100 -0.016 0.000 0.788 45 P CB 0.666 32.321 31.700 -0.075 0.000 0.949 46 G N 0.454 109.219 108.800 -0.057 0.000 2.549 46 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.404 46 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.404 46 G C -1.137 173.763 174.900 0.001 0.000 1.292 46 G CA -0.705 44.331 45.100 -0.107 0.000 0.935 46 G HN 0.653 nan 8.290 nan 0.000 0.512 47 E N 0.635 120.799 120.200 -0.061 0.000 2.044 47 E HA 0.255 4.605 4.350 -0.000 0.000 0.282 47 E C 0.077 176.707 176.600 0.050 0.000 1.031 47 E CA -0.437 55.972 56.400 0.016 0.000 0.824 47 E CB -0.062 29.611 29.700 -0.045 0.000 1.076 47 E HN 0.482 nan 8.360 nan 0.000 0.395 48 H N 5.597 124.664 119.070 -0.006 0.000 2.975 48 H HA 0.143 4.699 4.556 -0.000 0.000 0.303 48 H C 0.414 175.778 175.328 0.059 0.000 1.023 48 H CA 0.154 56.223 56.048 0.035 0.000 1.473 48 H CB 0.343 30.135 29.762 0.050 0.000 1.498 48 H HN 0.466 nan 8.280 nan 0.000 0.549 49 I N 1.027 121.694 120.570 0.160 0.000 2.785 49 I HA 0.401 4.571 4.170 -0.000 0.000 0.302 49 I C -1.161 175.053 176.117 0.162 0.000 1.069 49 I CA -1.391 60.017 61.300 0.179 0.000 1.045 49 I CB 2.311 40.458 38.000 0.245 0.000 1.236 49 I HN 0.254 nan 8.210 nan 0.000 0.429 50 L N 5.053 126.354 121.223 0.130 0.000 2.309 50 L HA 0.638 4.978 4.340 -0.000 0.000 0.282 50 L C -1.361 175.557 176.870 0.080 0.000 1.036 50 L CA -0.226 54.629 54.840 0.024 0.000 0.806 50 L CB 1.450 43.501 42.059 -0.013 0.000 1.220 50 L HN 0.619 nan 8.230 nan 0.000 0.429 51 L N 6.452 127.699 121.223 0.040 0.000 2.346 51 L HA 0.629 4.969 4.340 -0.000 0.000 0.276 51 L C -0.933 175.867 176.870 -0.116 0.000 1.006 51 L CA -0.869 54.034 54.840 0.105 0.000 0.817 51 L CB 1.779 44.000 42.059 0.269 0.000 1.272 51 L HN 0.558 nan 8.230 nan 0.000 0.421 52 L N 0.770 121.788 121.223 -0.342 0.000 2.415 52 L HA 1.068 5.408 4.340 -0.000 0.000 0.256 52 L C -0.606 175.599 176.870 -1.109 0.000 1.010 52 L CA -0.426 53.942 54.840 -0.786 0.000 0.826 52 L CB 1.260 43.080 42.059 -0.399 0.000 1.405 52 L HN 0.633 nan 8.230 nan 0.000 0.410 53 G N 0.732 108.556 108.800 -1.627 0.000 2.523 53 G HA2 0.532 4.492 3.960 -0.000 0.000 0.291 53 G HA3 0.532 4.492 3.960 -0.000 0.000 0.291 53 G C -2.049 172.378 174.900 -0.790 0.000 1.450 53 G CA -0.556 43.926 45.100 -1.030 0.000 0.790 53 G HN 0.749 nan 8.290 nan 0.000 0.496 54 Q N -1.251 118.397 119.800 -0.253 0.000 2.399 54 Q HA 0.740 5.080 4.340 -0.000 0.000 0.276 54 Q C -1.133 174.822 176.000 -0.074 0.000 1.098 54 Q CA -1.006 54.690 55.803 -0.177 0.000 0.827 54 Q CB 3.290 31.841 28.738 -0.311 0.000 1.386 54 Q HN 0.388 nan 8.270 nan 0.000 0.443 55 V N 1.565 121.361 119.914 -0.197 0.000 2.588 55 V HA 0.475 4.595 4.120 -0.000 0.000 0.304 55 V C -1.500 174.407 176.094 -0.312 0.000 1.042 55 V CA -0.722 61.532 62.300 -0.077 0.000 0.877 55 V CB 1.199 33.057 31.823 0.058 0.000 0.996 55 V HN 0.632 nan 8.190 nan 0.000 0.425 56 Y N 2.179 122.503 120.300 0.040 0.000 2.485 56 Y HA 0.579 5.129 4.550 -0.000 0.000 0.345 56 Y C 0.178 176.089 175.900 0.018 0.000 0.998 56 Y CA -0.975 57.138 58.100 0.022 0.000 1.059 56 Y CB 1.803 40.260 38.460 -0.005 0.000 1.234 56 Y HN 0.830 nan 8.280 nan 0.000 0.461 57 D N -0.144 120.365 120.400 0.180 0.000 2.478 57 D HA 0.234 4.874 4.640 -0.000 0.000 0.263 57 D C 1.371 177.706 176.300 0.057 0.000 1.153 57 D CA -0.523 53.534 54.000 0.095 0.000 1.038 57 D CB 0.627 41.471 40.800 0.072 0.000 1.120 57 D HN 0.647 nan 8.370 nan 0.000 0.564 58 G N -0.834 107.978 108.800 0.019 0.000 2.501 58 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.220 58 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.220 58 G C 0.971 175.831 174.900 -0.067 0.000 1.114 58 G CA 0.288 45.380 45.100 -0.015 0.000 0.757 58 G HN 0.486 nan 8.290 nan 0.000 0.559 59 N N 0.277 118.901 118.700 -0.127 0.000 2.353 59 N HA 0.111 4.851 4.740 -0.000 0.000 0.185 59 N C 1.564 176.815 175.510 -0.431 0.000 1.098 59 N CA 0.863 53.745 53.050 -0.281 0.000 0.872 59 N CB 0.516 38.786 38.487 -0.360 0.000 0.970 59 N HN 0.385 nan 8.380 nan 0.000 0.467 60 G N 0.583 109.232 108.800 -0.251 0.000 2.130 60 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.216 60 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.216 60 G C -0.461 174.466 174.900 0.045 0.000 0.999 60 G CA -0.275 44.746 45.100 -0.131 0.000 0.686 60 G HN 0.519 nan 8.290 nan 0.000 0.515 61 H N -0.840 118.348 119.070 0.198 0.000 2.479 61 H HA 0.608 5.164 4.556 -0.000 0.000 0.335 61 H C 0.846 176.250 175.328 0.127 0.000 1.142 61 H CA -1.125 55.022 56.048 0.165 0.000 1.234 61 H CB 1.300 31.116 29.762 0.091 0.000 1.503 61 H HN 0.140 nan 8.280 nan 0.000 0.510 62 L N 2.572 123.880 121.223 0.142 0.000 2.455 62 L HA 0.036 4.376 4.340 -0.000 0.000 0.272 62 L C -0.201 176.618 176.870 -0.086 0.000 1.174 62 L CA -0.345 54.419 54.840 -0.127 0.000 0.869 62 L CB 0.445 42.404 42.059 -0.168 0.000 1.130 62 L HN 0.339 nan 8.230 nan 0.000 0.474 63 V N 5.598 125.440 119.914 -0.121 0.000 2.389 63 V HA 0.129 4.248 4.120 -0.000 0.000 0.264 63 V C 1.105 177.119 176.094 -0.133 0.000 1.049 63 V CA 0.022 62.273 62.300 -0.082 0.000 0.932 63 V CB 0.807 32.610 31.823 -0.033 0.000 1.011 63 V HN 0.703 nan 8.190 nan 0.000 0.475 64 R N 2.540 122.894 120.500 -0.242 0.000 2.427 64 R HA 0.137 4.477 4.340 -0.000 0.000 0.262 64 R C -0.061 176.082 176.300 -0.261 0.000 0.943 64 R CA 0.179 56.056 56.100 -0.371 0.000 1.081 64 R CB 0.225 29.997 30.300 -0.880 0.000 1.166 64 R HN 0.876 nan 8.270 nan 0.000 0.534 65 D N -0.936 119.407 120.400 -0.094 0.000 2.740 65 D HA 0.003 4.643 4.640 -0.000 0.000 0.301 65 D C -0.170 176.207 176.300 0.128 0.000 1.408 65 D CA -0.425 53.593 54.000 0.030 0.000 0.808 65 D CB 0.046 40.809 40.800 -0.062 0.000 1.128 65 D HN -0.064 nan 8.370 nan 0.000 0.465 66 S N -0.640 115.185 115.700 0.208 0.000 2.672 66 S HA 0.713 5.183 4.470 -0.000 0.000 0.276 66 S C -0.461 174.408 174.600 0.449 0.000 1.207 66 S CA -0.852 57.498 58.200 0.251 0.000 1.002 66 S CB 1.347 64.633 63.200 0.144 0.000 0.998 66 S HN 0.195 nan 8.310 nan 0.000 0.542 67 F N 0.495 120.573 119.950 0.212 0.000 2.556 67 F HA 0.764 5.291 4.527 -0.000 0.000 0.314 67 F C -1.909 173.986 175.800 0.159 0.000 1.106 67 F CA -1.381 56.752 58.000 0.222 0.000 0.911 67 F CB 1.342 40.486 39.000 0.240 0.000 1.190 67 F HN 0.545 nan 8.300 nan 0.000 0.448 68 L N 4.860 125.615 121.223 -0.780 0.000 2.408 68 L HA 0.495 4.835 4.340 -0.000 0.000 0.268 68 L C -0.925 175.470 176.870 -0.793 0.000 0.986 68 L CA -0.401 54.069 54.840 -0.616 0.000 0.820 68 L CB 2.322 43.987 42.059 -0.657 0.000 1.303 68 L HN 0.565 nan 8.230 nan 0.000 0.411 69 E N 1.968 121.916 120.200 -0.420 0.000 2.195 69 E HA 0.746 5.096 4.350 -0.000 0.000 0.271 69 E C -1.183 175.280 176.600 -0.230 0.000 0.923 69 E CA -0.846 55.329 56.400 -0.375 0.000 0.790 69 E CB 2.951 32.649 29.700 -0.002 0.000 1.155 69 E HN 0.382 nan 8.360 nan 0.000 0.402 70 V N -0.732 118.986 119.914 -0.327 0.000 2.914 70 V HA 0.654 4.773 4.120 -0.000 0.000 0.314 70 V C -1.148 175.070 176.094 0.206 0.000 1.084 70 V CA -0.952 61.307 62.300 -0.068 0.000 0.963 70 V CB 2.315 34.038 31.823 -0.166 0.000 1.025 70 V HN 0.833 nan 8.190 nan 0.000 0.432 71 W N 4.852 126.214 121.300 0.103 0.000 3.036 71 W HA 0.653 5.313 4.660 0.000 0.000 0.337 71 W C -1.596 175.087 176.519 0.273 0.000 1.055 71 W CA -0.438 57.062 57.345 0.258 0.000 1.248 71 W CB 2.070 31.708 29.460 0.296 0.000 1.335 71 W HN 1.024 nan 8.180 nan 0.000 0.446 72 Q N 3.934 123.645 119.800 -0.147 0.000 2.416 72 Q HA 0.766 5.106 4.340 -0.000 0.000 0.281 72 Q C -1.099 174.506 176.000 -0.658 0.000 1.067 72 Q CA -0.931 54.705 55.803 -0.278 0.000 0.809 72 Q CB 2.196 30.861 28.738 -0.122 0.000 1.418 72 Q HN 0.387 nan 8.270 nan 0.000 0.411 73 A N 1.682 123.870 122.820 -1.053 0.000 2.406 73 A HA 0.351 4.671 4.320 -0.000 0.000 0.243 73 A C -0.171 177.048 177.584 -0.608 0.000 1.082 73 A CA 0.151 51.538 52.037 -1.083 0.000 0.786 73 A CB -0.069 18.357 19.000 -0.956 0.000 1.029 73 A HN 0.897 nan 8.150 nan 0.000 0.495 74 D N 0.265 120.321 120.400 -0.573 0.000 2.425 74 D HA 0.384 5.024 4.640 -0.000 0.000 0.274 74 D C 1.082 177.006 176.300 -0.627 0.000 1.242 74 D CA 0.189 53.653 54.000 -0.894 0.000 1.060 74 D CB 0.053 40.365 40.800 -0.814 0.000 1.112 74 D HN 0.446 nan 8.370 nan 0.000 0.561 75 A N -0.797 121.665 122.820 -0.597 0.000 2.121 75 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 75 A C 1.277 178.690 177.584 -0.284 0.000 1.154 75 A CA 0.772 52.570 52.037 -0.399 0.000 0.679 75 A CB -0.662 18.124 19.000 -0.355 0.000 0.795 75 A HN 0.496 nan 8.150 nan 0.000 0.458 76 N N -0.631 117.907 118.700 -0.270 0.000 2.230 76 N HA 0.203 4.943 4.740 -0.000 0.000 0.202 76 N C 0.895 176.290 175.510 -0.190 0.000 1.119 76 N CA 0.834 53.771 53.050 -0.189 0.000 0.851 76 N CB 0.543 38.945 38.487 -0.142 0.000 0.990 76 N HN 0.559 nan 8.380 nan 0.000 0.497 77 G N 1.042 109.687 108.800 -0.258 0.000 2.171 77 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.238 77 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.238 77 G C -0.441 174.312 174.900 -0.245 0.000 1.039 77 G CA -0.210 44.740 45.100 -0.250 0.000 0.759 77 G HN 0.380 nan 8.290 nan 0.000 0.501 78 E N -0.798 119.231 120.200 -0.285 0.000 2.222 78 E HA 0.446 4.796 4.350 -0.000 0.000 0.267 78 E C -0.920 175.509 176.600 -0.286 0.000 0.884 78 E CA -0.985 55.296 56.400 -0.198 0.000 0.764 78 E CB 1.452 31.093 29.700 -0.099 0.000 1.169 78 E HN 0.261 nan 8.360 nan 0.000 0.413 79 Y N 2.014 122.259 120.300 -0.093 0.000 2.486 79 Y HA 0.006 4.556 4.550 0.000 0.000 0.348 79 Y C 0.550 176.428 175.900 -0.036 0.000 1.000 79 Y CA -0.222 57.782 58.100 -0.160 0.000 1.253 79 Y CB 0.659 39.076 38.460 -0.072 0.000 1.140 79 Y HN 0.202 nan 8.280 nan 0.000 0.526 80 Q N 4.306 124.140 119.800 0.056 0.000 2.472 80 Q HA 0.014 4.354 4.340 -0.000 0.000 0.227 80 Q C 0.416 176.567 176.000 0.251 0.000 1.156 80 Q CA -0.104 55.786 55.803 0.145 0.000 0.924 80 Q CB 0.441 29.273 28.738 0.156 0.000 1.354 80 Q HN 0.798 nan 8.270 nan 0.000 0.525 81 D N -0.131 120.469 120.400 0.332 0.000 2.347 81 D HA -0.040 4.599 4.640 -0.000 0.000 0.213 81 D C 0.165 176.637 176.300 0.286 0.000 0.985 81 D CA -0.008 54.255 54.000 0.438 0.000 0.879 81 D CB 0.318 41.360 40.800 0.402 0.000 0.919 81 D HN 0.230 nan 8.370 nan 0.000 0.526 82 A N 0.833 123.772 122.820 0.199 0.000 2.807 82 A HA 0.224 4.543 4.320 -0.000 0.000 0.307 82 A C -0.737 176.937 177.584 0.150 0.000 1.532 82 A CA -0.651 51.473 52.037 0.145 0.000 1.215 82 A CB -1.029 18.028 19.000 0.095 0.000 1.127 82 A HN 0.238 nan 8.150 nan 0.000 0.543 83 Y N 2.980 123.331 120.300 0.085 0.000 2.717 83 Y HA 0.204 4.754 4.550 -0.000 0.000 0.330 83 Y C 0.317 176.257 175.900 0.066 0.000 1.217 83 Y CA 1.211 59.363 58.100 0.088 0.000 1.506 83 Y CB 0.291 38.801 38.460 0.082 0.000 1.268 83 Y HN 0.698 nan 8.280 nan 0.000 0.561 84 N N 5.618 124.046 118.700 -0.452 0.000 2.493 84 N HA 0.104 4.844 4.740 -0.000 0.000 0.279 84 N C -0.183 175.137 175.510 -0.317 0.000 1.082 84 N CA -0.519 52.397 53.050 -0.224 0.000 0.963 84 N CB 1.061 39.494 38.487 -0.091 0.000 1.627 84 N HN 0.794 nan 8.380 nan 0.000 0.499 85 L N 1.798 122.933 121.223 -0.146 0.000 2.265 85 L HA -0.059 4.281 4.340 -0.000 0.000 0.215 85 L C 1.324 178.155 176.870 -0.064 0.000 1.117 85 L CA 1.210 56.002 54.840 -0.081 0.000 0.782 85 L CB -0.006 42.073 42.059 0.033 0.000 0.914 85 L HN 0.620 nan 8.230 nan 0.000 0.441 86 E N -0.488 119.681 120.200 -0.053 0.000 2.481 86 E HA -0.014 4.336 4.350 -0.000 0.000 0.195 86 E C 0.206 176.784 176.600 -0.037 0.000 1.047 86 E CA -0.309 56.072 56.400 -0.030 0.000 0.867 86 E CB 0.212 29.906 29.700 -0.010 0.000 0.858 86 E HN 0.446 nan 8.360 nan 0.000 0.513 87 N N 0.371 119.027 118.700 -0.074 0.000 2.453 87 N HA 0.008 4.747 4.740 -0.000 0.000 0.253 87 N C 0.622 176.120 175.510 -0.020 0.000 1.252 87 N CA 0.248 53.270 53.050 -0.048 0.000 0.917 87 N CB 0.973 39.414 38.487 -0.078 0.000 1.117 87 N HN 0.008 nan 8.380 nan 0.000 0.442 88 A N 0.938 123.777 122.820 0.033 0.000 1.968 88 A HA -0.015 4.304 4.320 -0.000 0.000 0.217 88 A C 0.349 178.013 177.584 0.132 0.000 1.169 88 A CA 1.086 53.169 52.037 0.076 0.000 0.638 88 A CB -0.183 18.870 19.000 0.087 0.000 0.812 88 A HN 0.571 nan 8.150 nan 0.000 0.446 89 F N 0.136 120.056 119.950 -0.050 0.000 2.557 89 F HA 0.470 4.996 4.527 -0.000 0.000 0.316 89 F C -1.244 174.517 175.800 -0.065 0.000 1.141 89 F CA -1.324 56.637 58.000 -0.065 0.000 0.922 89 F CB 1.394 40.339 39.000 -0.090 0.000 1.194 89 F HN -0.022 nan 8.300 nan 0.000 0.443 90 N N 3.301 121.448 118.700 -0.922 0.000 2.361 90 N HA 0.196 4.936 4.740 -0.000 0.000 0.302 90 N C -0.019 174.979 175.510 -0.853 0.000 1.074 90 N CA -0.337 52.376 53.050 -0.561 0.000 0.850 90 N CB 2.146 40.428 38.487 -0.342 0.000 1.228 90 N HN 0.569 nan 8.380 nan 0.000 0.491 91 S N 0.665 116.209 115.700 -0.259 0.000 2.522 91 S HA 0.074 4.544 4.470 -0.000 0.000 0.227 91 S C 0.050 174.731 174.600 0.135 0.000 0.986 91 S CA 0.361 58.453 58.200 -0.180 0.000 0.929 91 S CB -0.120 62.807 63.200 -0.456 0.000 0.769 91 S HN 0.501 nan 8.310 nan 0.000 0.529 92 F N 0.530 120.609 119.950 0.214 0.000 2.522 92 F HA 0.715 5.242 4.527 -0.000 0.000 0.324 92 F C 0.212 176.131 175.800 0.198 0.000 1.077 92 F CA -0.338 57.881 58.000 0.365 0.000 0.944 92 F CB 1.482 40.761 39.000 0.466 0.000 1.175 92 F HN 0.007 nan 8.300 nan 0.000 0.468 93 G N 4.049 112.377 108.800 -0.786 0.000 2.550 93 G HA2 0.633 4.592 3.960 -0.000 0.000 0.293 93 G HA3 0.633 4.592 3.960 -0.000 0.000 0.293 93 G C -2.093 172.269 174.900 -0.897 0.000 1.402 93 G CA -1.152 43.576 45.100 -0.619 0.000 0.784 93 G HN 0.613 nan 8.290 nan 0.000 0.482 94 R N -0.688 119.438 120.500 -0.623 0.000 2.740 94 R HA 0.837 5.177 4.340 -0.000 0.000 0.273 94 R C -1.114 174.651 176.300 -0.890 0.000 0.998 94 R CA -0.702 55.011 56.100 -0.645 0.000 0.900 94 R CB 1.724 31.892 30.300 -0.221 0.000 1.223 94 R HN 0.751 nan 8.270 nan 0.000 0.466 95 T N -0.822 113.226 114.554 -0.845 0.000 2.754 95 T HA 0.847 5.197 4.350 -0.000 0.000 0.296 95 T C -1.741 172.790 174.700 -0.281 0.000 1.205 95 T CA -0.258 61.337 62.100 -0.841 0.000 1.009 95 T CB 1.989 70.544 68.868 -0.522 0.000 1.368 95 T HN 0.764 nan 8.240 nan 0.000 0.509 96 A N 1.017 123.877 122.820 0.065 0.000 2.605 96 A HA 0.702 5.021 4.320 -0.000 0.000 0.294 96 A C -0.398 177.339 177.584 0.256 0.000 1.062 96 A CA -0.354 51.825 52.037 0.236 0.000 0.682 96 A CB 1.094 20.300 19.000 0.343 0.000 1.278 96 A HN 1.202 nan 8.150 nan 0.000 0.410 97 T N -0.117 114.587 114.554 0.250 0.000 2.767 97 T HA 0.691 5.041 4.350 -0.000 0.000 0.288 97 T C 0.279 175.072 174.700 0.156 0.000 0.963 97 T CA 0.303 62.525 62.100 0.203 0.000 1.019 97 T CB 0.832 69.803 68.868 0.173 0.000 0.923 97 T HN 1.670 nan 8.240 nan 0.000 0.468 98 T N 0.323 114.943 114.554 0.110 0.000 2.807 98 T HA 0.556 4.906 4.350 -0.000 0.000 0.277 98 T C 0.630 175.342 174.700 0.020 0.000 1.006 98 T CA -0.980 61.196 62.100 0.126 0.000 1.006 98 T CB 0.673 69.648 68.868 0.178 0.000 1.274 98 T HN 0.308 nan 8.240 nan 0.000 0.569 99 F N 1.076 121.106 119.950 0.134 0.000 2.146 99 F HA -0.009 4.518 4.527 -0.000 0.000 0.298 99 F C 2.456 178.300 175.800 0.073 0.000 1.096 99 F CA 1.511 59.567 58.000 0.093 0.000 1.275 99 F CB -0.422 38.629 39.000 0.085 0.000 1.008 99 F HN 0.568 nan 8.300 nan 0.000 0.480 100 D N 0.317 120.876 120.400 0.265 0.000 2.092 100 D HA -0.107 4.532 4.640 -0.000 0.000 0.193 100 D C 1.010 177.383 176.300 0.121 0.000 0.994 100 D CA 1.529 55.628 54.000 0.165 0.000 0.828 100 D CB -0.393 40.491 40.800 0.141 0.000 0.963 100 D HN 0.197 nan 8.370 nan 0.000 0.450 101 A N 0.425 123.313 122.820 0.112 0.000 2.399 101 A HA 0.530 4.850 4.320 -0.000 0.000 0.327 101 A C 1.171 178.790 177.584 0.059 0.000 1.367 101 A CA -0.213 51.875 52.037 0.086 0.000 0.842 101 A CB 1.151 20.218 19.000 0.111 0.000 1.142 101 A HN 0.129 nan 8.150 nan 0.000 0.495 102 G N 0.924 109.734 108.800 0.017 0.000 2.509 102 G HA2 0.019 3.979 3.960 -0.000 0.000 0.218 102 G HA3 0.019 3.979 3.960 -0.000 0.000 0.218 102 G C 0.493 175.373 174.900 -0.033 0.000 1.124 102 G CA 0.548 45.628 45.100 -0.033 0.000 0.776 102 G HN 0.657 nan 8.290 nan 0.000 0.547 103 E N 0.241 120.433 120.200 -0.014 0.000 2.183 103 E HA 0.371 4.721 4.350 -0.000 0.000 0.271 103 E C -0.253 176.365 176.600 0.029 0.000 0.919 103 E CA -1.200 55.157 56.400 -0.071 0.000 0.781 103 E CB 1.184 30.813 29.700 -0.118 0.000 1.140 103 E HN 0.367 nan 8.360 nan 0.000 0.402 104 W N 2.515 123.812 121.300 -0.005 0.000 2.436 104 W HA 0.579 5.239 4.660 0.000 0.000 0.347 104 W C -0.581 175.919 176.519 -0.032 0.000 1.136 104 W CA -0.816 56.522 57.345 -0.012 0.000 1.286 104 W CB 0.616 30.057 29.460 -0.032 0.000 1.253 104 W HN 0.491 nan 8.180 nan 0.000 0.617 105 T N 0.200 114.924 114.554 0.282 0.000 2.903 105 T HA 0.673 5.023 4.350 -0.000 0.000 0.299 105 T C -1.779 172.976 174.700 0.090 0.000 1.093 105 T CA -0.801 61.359 62.100 0.100 0.000 1.002 105 T CB 2.142 70.988 68.868 -0.036 0.000 1.127 105 T HN 0.494 nan 8.240 nan 0.000 0.488 106 L N 2.249 123.459 121.223 -0.021 0.000 2.493 106 L HA 0.505 4.845 4.340 -0.000 0.000 0.265 106 L C -1.289 175.468 176.870 -0.188 0.000 0.954 106 L CA -0.427 54.383 54.840 -0.050 0.000 0.844 106 L CB 1.981 44.106 42.059 0.110 0.000 1.302 106 L HN 0.868 nan 8.230 nan 0.000 0.405 107 H N 3.204 122.296 119.070 0.036 0.000 2.476 107 H HA 0.652 5.208 4.556 -0.000 0.000 0.328 107 H C -0.483 174.882 175.328 0.063 0.000 1.073 107 H CA -0.192 55.899 56.048 0.071 0.000 1.229 107 H CB 2.026 31.832 29.762 0.072 0.000 1.432 107 H HN 0.681 nan 8.280 nan 0.000 0.477 108 T N 1.494 116.145 114.554 0.161 0.000 2.627 108 T HA 0.404 4.754 4.350 -0.000 0.000 0.294 108 T C -1.045 173.661 174.700 0.010 0.000 1.230 108 T CA -0.272 61.910 62.100 0.135 0.000 1.084 108 T CB 0.837 69.788 68.868 0.138 0.000 1.693 108 T HN 0.396 nan 8.240 nan 0.000 0.465 109 V N 0.398 120.296 119.914 -0.026 0.000 3.046 109 V HA 0.781 4.900 4.120 -0.000 0.000 0.316 109 V C -0.346 175.621 176.094 -0.212 0.000 1.104 109 V CA -1.052 61.104 62.300 -0.239 0.000 1.006 109 V CB 1.520 33.066 31.823 -0.463 0.000 1.058 109 V HN 0.974 nan 8.190 nan 0.000 0.440 110 K N 3.889 124.129 120.400 -0.267 0.000 2.383 110 K HA 0.400 4.720 4.320 -0.000 0.000 0.286 110 K C -2.324 174.055 176.600 -0.369 0.000 1.051 110 K CA -1.393 54.655 56.287 -0.398 0.000 0.974 110 K CB 0.827 33.034 32.500 -0.487 0.000 0.968 110 K HN 0.711 nan 8.250 nan 0.000 0.475 111 P HA 0.096 nan 4.420 nan 0.000 0.274 111 P C -0.145 176.968 177.300 -0.313 0.000 1.231 111 P CA -0.367 62.523 63.100 -0.350 0.000 0.790 111 P CB 1.118 32.618 31.700 -0.333 0.000 0.951 112 G N 0.845 109.456 108.800 -0.315 0.000 2.588 112 G HA2 0.355 4.315 3.960 -0.000 0.000 0.281 112 G HA3 0.355 4.315 3.960 -0.000 0.000 0.281 112 G C -0.546 174.233 174.900 -0.202 0.000 1.236 112 G CA -0.578 44.382 45.100 -0.233 0.000 0.969 112 G HN 0.366 nan 8.290 nan 0.000 0.504 113 V N 0.248 120.086 119.914 -0.127 0.000 2.498 113 V HA 0.387 4.507 4.120 -0.000 0.000 0.279 113 V C 0.522 176.581 176.094 -0.058 0.000 1.048 113 V CA -0.336 61.926 62.300 -0.064 0.000 0.967 113 V CB 0.933 32.740 31.823 -0.027 0.000 0.988 113 V HN 0.669 nan 8.190 nan 0.000 0.473 114 V N 2.576 122.486 119.914 -0.008 0.000 2.715 114 V HA 0.696 4.816 4.120 -0.000 0.000 0.310 114 V C -0.298 175.840 176.094 0.072 0.000 1.054 114 V CA -1.137 61.184 62.300 0.035 0.000 0.928 114 V CB 1.978 33.854 31.823 0.088 0.000 1.007 114 V HN 0.730 nan 8.190 nan 0.000 0.437 115 N N 3.156 121.889 118.700 0.056 0.000 2.515 115 N HA 0.362 5.101 4.740 -0.000 0.000 0.279 115 N C -0.074 175.464 175.510 0.046 0.000 1.164 115 N CA -0.413 52.664 53.050 0.044 0.000 0.982 115 N CB 0.566 39.070 38.487 0.028 0.000 1.170 115 N HN 1.024 nan 8.380 nan 0.000 0.474 116 N N -0.073 118.643 118.700 0.026 0.000 2.364 116 N HA 0.205 4.945 4.740 -0.000 0.000 0.264 116 N C 0.634 176.145 175.510 0.001 0.000 1.263 116 N CA -0.323 52.730 53.050 0.004 0.000 0.959 116 N CB 0.022 38.498 38.487 -0.018 0.000 1.204 116 N HN 0.437 nan 8.380 nan 0.000 0.550 117 A N -0.300 122.513 122.820 -0.011 0.000 1.978 117 A HA -0.023 4.297 4.320 -0.000 0.000 0.220 117 A C 1.970 179.552 177.584 -0.003 0.000 1.170 117 A CA 2.112 54.144 52.037 -0.008 0.000 0.636 117 A CB -1.351 17.640 19.000 -0.016 0.000 0.810 117 A HN 0.903 nan 8.150 nan 0.000 0.448 118 A N -1.839 120.978 122.820 -0.004 0.000 2.235 118 A HA 0.405 4.724 4.320 -0.000 0.000 0.208 118 A C 1.821 179.406 177.584 0.002 0.000 1.172 118 A CA 1.167 53.202 52.037 -0.002 0.000 0.786 118 A CB -1.052 17.946 19.000 -0.004 0.000 0.804 118 A HN 1.899 nan 8.150 nan 0.000 0.479 119 G N -1.603 107.200 108.800 0.004 0.000 2.162 119 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.260 119 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.260 119 G C 0.177 175.082 174.900 0.008 0.000 0.976 119 G CA 0.249 45.353 45.100 0.007 0.000 0.655 119 G HN 0.853 nan 8.290 nan 0.000 0.533 120 V N 2.481 122.400 119.914 0.008 0.000 2.465 120 V HA 0.460 4.580 4.120 -0.000 0.000 0.279 120 V C -1.416 174.689 176.094 0.019 0.000 1.045 120 V CA -1.654 60.653 62.300 0.010 0.000 0.938 120 V CB 1.482 33.309 31.823 0.006 0.000 0.986 120 V HN 0.180 nan 8.190 nan 0.000 0.467 121 P HA 0.209 nan 4.420 nan 0.000 0.271 121 P C -0.572 176.761 177.300 0.056 0.000 1.220 121 P CA 0.041 63.162 63.100 0.036 0.000 0.768 121 P CB 0.614 32.331 31.700 0.028 0.000 0.848 122 M N 2.085 121.737 119.600 0.085 0.000 2.359 122 M HA 0.489 4.969 4.480 -0.000 0.000 0.322 122 M C 0.877 177.292 176.300 0.191 0.000 1.166 122 M CA -0.754 54.619 55.300 0.123 0.000 1.067 122 M CB 1.277 33.942 32.600 0.108 0.000 1.523 122 M HN 0.304 nan 8.290 nan 0.000 0.467 123 A N 1.909 124.898 122.820 0.283 0.000 2.386 123 A HA 0.439 4.758 4.320 -0.000 0.000 0.246 123 A C -2.446 175.334 177.584 0.328 0.000 1.089 123 A CA -1.149 51.081 52.037 0.321 0.000 0.790 123 A CB -0.813 18.445 19.000 0.430 0.000 1.042 123 A HN 0.454 nan 8.150 nan 0.000 0.497 124 P HA 0.191 nan 4.420 nan 0.000 0.267 124 P C -0.663 176.706 177.300 0.114 0.000 1.205 124 P CA 0.852 64.017 63.100 0.108 0.000 0.765 124 P CB 0.292 32.017 31.700 0.042 0.000 0.828 125 H N 1.852 120.817 119.070 -0.175 0.000 3.037 125 H HA 0.521 5.077 4.556 -0.000 0.000 0.355 125 H C -1.537 173.641 175.328 -0.250 0.000 1.263 125 H CA -0.989 54.792 56.048 -0.446 0.000 1.129 125 H CB 0.895 30.139 29.762 -0.863 0.000 1.861 125 H HN 0.175 nan 8.280 nan 0.000 0.546 126 I N 2.289 122.742 120.570 -0.194 0.000 2.406 126 I HA 0.157 4.327 4.170 -0.000 0.000 0.290 126 I C -0.417 175.710 176.117 0.018 0.000 0.999 126 I CA -0.845 60.388 61.300 -0.112 0.000 1.124 126 I CB 1.742 39.651 38.000 -0.151 0.000 1.289 126 I HN 0.430 nan 8.210 nan 0.000 0.441 127 N N 7.501 126.302 118.700 0.168 0.000 2.472 127 N HA 0.525 5.264 4.740 -0.000 0.000 0.277 127 N C -0.721 174.922 175.510 0.223 0.000 1.081 127 N CA -0.050 53.157 53.050 0.263 0.000 0.973 127 N CB 2.118 40.833 38.487 0.379 0.000 1.105 127 N HN 0.429 nan 8.380 nan 0.000 0.470 128 I N 0.697 121.410 120.570 0.238 0.000 2.608 128 I HA 0.240 4.410 4.170 -0.000 0.000 0.295 128 I C -0.268 175.985 176.117 0.226 0.000 1.049 128 I CA -0.585 60.808 61.300 0.155 0.000 1.063 128 I CB 2.049 40.100 38.000 0.085 0.000 1.248 128 I HN 0.232 nan 8.210 nan 0.000 0.424 129 S N 5.410 121.185 115.700 0.124 0.000 2.500 129 S HA 0.683 5.153 4.470 -0.000 0.000 0.301 129 S C -0.989 173.522 174.600 -0.149 0.000 1.092 129 S CA -0.492 57.722 58.200 0.024 0.000 1.030 129 S CB 2.095 65.373 63.200 0.130 0.000 1.031 129 S HN 0.404 nan 8.310 nan 0.000 0.483 130 L N 3.124 124.147 121.223 -0.334 0.000 2.362 130 L HA 0.848 5.188 4.340 -0.000 0.000 0.271 130 L C -1.873 174.715 176.870 -0.470 0.000 1.002 130 L CA -0.248 54.438 54.840 -0.256 0.000 0.818 130 L CB 0.810 42.782 42.059 -0.145 0.000 1.298 130 L HN 0.584 nan 8.230 nan 0.000 0.420 131 F N 3.389 123.368 119.950 0.049 0.000 2.620 131 F HA 0.976 5.503 4.527 -0.001 0.000 0.320 131 F C 0.204 176.057 175.800 0.089 0.000 1.069 131 F CA 0.073 58.133 58.000 0.100 0.000 0.953 131 F CB 2.087 41.227 39.000 0.232 0.000 1.322 131 F HN 0.826 nan 8.300 nan 0.000 0.479 132 A N 0.932 123.882 122.820 0.215 0.000 2.437 132 A HA 0.529 4.849 4.320 -0.000 0.000 0.296 132 A C -1.337 176.265 177.584 0.029 0.000 0.974 132 A CA -1.208 50.889 52.037 0.100 0.000 0.592 132 A CB 0.876 19.911 19.000 0.058 0.000 1.405 132 A HN 0.894 nan 8.150 nan 0.000 0.478 133 R N 0.343 120.828 120.500 -0.025 0.000 2.643 133 R HA 0.504 4.843 4.340 -0.000 0.000 0.270 133 R C 0.972 177.254 176.300 -0.031 0.000 1.061 133 R CA 0.733 56.803 56.100 -0.049 0.000 1.107 133 R CB 0.411 30.654 30.300 -0.095 0.000 0.999 133 R HN 2.631 nan 8.270 nan 0.000 0.460 134 G N 2.195 110.976 108.800 -0.031 0.000 2.234 134 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.260 134 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.260 134 G C 0.151 175.027 174.900 -0.040 0.000 0.987 134 G CA 0.281 45.363 45.100 -0.030 0.000 0.625 134 G HN 0.598 nan 8.290 nan 0.000 0.532 135 I N 1.988 122.534 120.570 -0.039 0.000 2.291 135 I HA 0.227 4.397 4.170 -0.000 0.000 0.290 135 I C 1.067 177.156 176.117 -0.046 0.000 1.050 135 I CA -0.857 60.401 61.300 -0.070 0.000 1.245 135 I CB 1.031 38.974 38.000 -0.094 0.000 1.405 135 I HN -0.023 nan 8.210 nan 0.000 0.478 136 N N 5.574 124.237 118.700 -0.062 0.000 2.188 136 N HA 0.047 4.787 4.740 -0.000 0.000 0.184 136 N C 0.304 175.795 175.510 -0.032 0.000 1.018 136 N CA 1.234 54.261 53.050 -0.039 0.000 0.858 136 N CB 0.633 39.093 38.487 -0.046 0.000 0.989 136 N HN 0.521 nan 8.380 nan 0.000 0.426 137 I N 1.238 121.748 120.570 -0.099 0.000 2.619 137 I HA 0.097 4.267 4.170 -0.000 0.000 0.292 137 I C -0.320 175.616 176.117 -0.302 0.000 1.100 137 I CA -0.904 60.317 61.300 -0.131 0.000 1.043 137 I CB 1.605 39.502 38.000 -0.171 0.000 1.239 137 I HN 0.132 nan 8.210 nan 0.000 0.420 138 H N 6.613 125.464 119.070 -0.365 0.000 2.852 138 H HA 0.203 4.758 4.556 -0.000 0.000 0.362 138 H C -1.361 173.539 175.328 -0.712 0.000 1.122 138 H CA -0.239 55.388 56.048 -0.702 0.000 1.419 138 H CB 0.591 29.557 29.762 -1.325 0.000 1.401 138 H HN 0.498 nan 8.280 nan 0.000 0.609 139 L N 3.482 124.289 121.223 -0.694 0.000 2.275 139 L HA 0.190 4.530 4.340 -0.000 0.000 0.288 139 L C 0.331 176.948 176.870 -0.422 0.000 1.046 139 L CA -0.600 53.828 54.840 -0.687 0.000 0.805 139 L CB 0.812 42.279 42.059 -0.986 0.000 1.193 139 L HN 0.567 nan 8.230 nan 0.000 0.426 140 H N 1.638 120.700 119.070 -0.013 0.000 2.473 140 H HA 0.475 5.030 4.556 -0.000 0.000 0.327 140 H C -0.227 175.368 175.328 0.446 0.000 1.105 140 H CA -0.122 56.077 56.048 0.251 0.000 1.280 140 H CB 2.163 32.116 29.762 0.319 0.000 1.450 140 H HN 0.501 nan 8.280 nan 0.000 0.492 141 T N 2.076 116.980 114.554 0.582 0.000 2.731 141 T HA 0.534 4.884 4.350 -0.000 0.000 0.300 141 T C -1.043 173.953 174.700 0.493 0.000 1.283 141 T CA -0.820 61.564 62.100 0.474 0.000 1.005 141 T CB 1.668 70.733 68.868 0.328 0.000 1.420 141 T HN 0.629 nan 8.240 nan 0.000 0.503 142 R N 1.180 121.946 120.500 0.442 0.000 2.621 142 R HA 0.538 4.878 4.340 -0.000 0.000 0.284 142 R C -1.226 175.069 176.300 -0.007 0.000 0.998 142 R CA -0.813 55.420 56.100 0.222 0.000 0.895 142 R CB 2.087 32.521 30.300 0.223 0.000 1.195 142 R HN 0.514 nan 8.270 nan 0.000 0.450 143 L N 3.678 124.651 121.223 -0.416 0.000 2.260 143 L HA 0.418 4.758 4.340 -0.000 0.000 0.289 143 L C -1.276 175.138 176.870 -0.760 0.000 1.057 143 L CA -0.332 53.934 54.840 -0.957 0.000 0.811 143 L CB 0.226 41.648 42.059 -1.060 0.000 1.184 143 L HN 0.561 nan 8.230 nan 0.000 0.429 144 Y N 3.825 123.787 120.300 -0.563 0.000 2.631 144 Y HA 0.551 5.101 4.550 -0.000 0.000 0.328 144 Y C -0.528 174.983 175.900 -0.649 0.000 1.118 144 Y CA -0.271 57.580 58.100 -0.415 0.000 1.206 144 Y CB 1.691 40.089 38.460 -0.104 0.000 1.337 144 Y HN 0.361 nan 8.280 nan 0.000 0.515 145 F N 0.347 120.334 119.950 0.061 0.000 2.546 145 F HA 0.221 4.748 4.527 -0.000 0.000 0.320 145 F C 0.691 176.541 175.800 0.083 0.000 1.076 145 F CA -0.977 56.980 58.000 -0.071 0.000 0.928 145 F CB 1.347 40.184 39.000 -0.272 0.000 1.189 145 F HN 0.539 nan 8.300 nan 0.000 0.465 146 D N -0.503 120.108 120.400 0.352 0.000 2.347 146 D HA -0.107 4.532 4.640 -0.000 0.000 0.213 146 D C 0.706 177.142 176.300 0.228 0.000 0.985 146 D CA 0.556 54.707 54.000 0.252 0.000 0.879 146 D CB -0.449 40.481 40.800 0.216 0.000 0.919 146 D HN 0.559 nan 8.370 nan 0.000 0.526 147 D N 0.130 120.703 120.400 0.288 0.000 2.325 147 D HA -0.034 4.606 4.640 -0.000 0.000 0.225 147 D C 0.353 176.732 176.300 0.131 0.000 1.096 147 D CA 0.028 54.142 54.000 0.190 0.000 0.844 147 D CB -0.136 40.783 40.800 0.198 0.000 0.925 147 D HN 0.108 nan 8.370 nan 0.000 0.513 148 E N 0.174 120.463 120.200 0.148 0.000 2.989 148 E HA 0.316 4.666 4.350 -0.000 0.000 0.207 148 E C 1.075 177.738 176.600 0.105 0.000 0.989 148 E CA -0.266 56.205 56.400 0.119 0.000 1.186 148 E CB 0.976 30.769 29.700 0.156 0.000 1.141 148 E HN 0.267 nan 8.360 nan 0.000 0.454 149 A N 0.792 123.663 122.820 0.085 0.000 1.927 149 A HA -0.309 4.011 4.320 -0.000 0.000 0.220 149 A C 2.129 179.737 177.584 0.039 0.000 1.185 149 A CA 1.661 53.732 52.037 0.057 0.000 0.639 149 A CB -0.188 18.840 19.000 0.047 0.000 0.820 149 A HN 0.255 nan 8.150 nan 0.000 0.451 150 Q N -1.017 118.806 119.800 0.038 0.000 1.990 150 Q HA -0.036 4.304 4.340 -0.000 0.000 0.200 150 Q C 2.503 178.520 176.000 0.029 0.000 0.980 150 Q CA 1.396 57.215 55.803 0.027 0.000 0.832 150 Q CB -0.406 28.346 28.738 0.022 0.000 0.897 150 Q HN 0.668 nan 8.270 nan 0.000 0.427 151 A N 1.463 124.310 122.820 0.044 0.000 1.978 151 A HA -0.225 4.095 4.320 -0.000 0.000 0.220 151 A C 1.645 179.265 177.584 0.059 0.000 1.170 151 A CA 1.677 53.749 52.037 0.058 0.000 0.636 151 A CB -0.513 18.535 19.000 0.080 0.000 0.810 151 A HN 0.321 nan 8.150 nan 0.000 0.448 152 N N 0.286 119.015 118.700 0.049 0.000 2.396 152 N HA 0.001 4.741 4.740 -0.000 0.000 0.180 152 N C 1.672 177.145 175.510 -0.062 0.000 1.028 152 N CA 1.231 54.267 53.050 -0.024 0.000 0.893 152 N CB -0.471 37.983 38.487 -0.055 0.000 0.967 152 N HN 0.489 nan 8.380 nan 0.000 0.440 153 A N 0.824 123.629 122.820 -0.025 0.000 2.014 153 A HA -0.022 4.297 4.320 -0.000 0.000 0.218 153 A C 1.884 179.453 177.584 -0.025 0.000 1.163 153 A CA 1.103 53.124 52.037 -0.027 0.000 0.652 153 A CB 0.067 19.061 19.000 -0.011 0.000 0.808 153 A HN 0.006 nan 8.150 nan 0.000 0.449 154 K N -1.033 119.360 120.400 -0.013 0.000 2.353 154 K HA 0.110 4.430 4.320 -0.000 0.000 0.195 154 K C 0.372 176.970 176.600 -0.003 0.000 1.031 154 K CA -0.098 56.186 56.287 -0.005 0.000 1.079 154 K CB -0.924 31.581 32.500 0.008 0.000 0.857 154 K HN 0.420 nan 8.250 nan 0.000 0.535 155 C N 4.961 124.254 119.300 -0.011 0.000 2.590 155 C HA 0.052 4.511 4.460 -0.000 0.000 0.411 155 C C -0.763 174.217 174.990 -0.016 0.000 1.420 155 C CA -1.286 57.735 59.018 0.005 0.000 1.643 155 C CB 0.285 28.013 27.740 -0.021 0.000 2.528 155 C HN 0.290 nan 8.230 nan 0.000 0.606 156 P HA -0.035 nan 4.420 nan 0.000 0.233 156 P C 1.234 178.513 177.300 -0.035 0.000 1.167 156 P CA 1.062 64.150 63.100 -0.020 0.000 0.770 156 P CB 0.134 31.825 31.700 -0.016 0.000 0.837 157 V N -0.152 119.736 119.914 -0.044 0.000 2.374 157 V HA -0.102 4.018 4.120 -0.000 0.000 0.241 157 V C 2.522 178.598 176.094 -0.031 0.000 1.034 157 V CA 0.839 63.094 62.300 -0.074 0.000 1.037 157 V CB -1.156 30.576 31.823 -0.152 0.000 0.682 157 V HN -0.014 nan 8.190 nan 0.000 0.463 158 L N 1.190 122.369 121.223 -0.072 0.000 2.081 158 L HA -0.157 4.183 4.340 -0.000 0.000 0.212 158 L C 2.120 178.956 176.870 -0.056 0.000 1.080 158 L CA 1.809 56.573 54.840 -0.128 0.000 0.754 158 L CB -1.063 40.764 42.059 -0.387 0.000 0.893 158 L HN 0.366 nan 8.230 nan 0.000 0.433 159 N N -0.848 117.824 118.700 -0.047 0.000 2.520 159 N HA -0.095 4.645 4.740 -0.000 0.000 0.185 159 N C 1.750 177.260 175.510 0.000 0.000 1.068 159 N CA 0.653 53.688 53.050 -0.024 0.000 0.911 159 N CB -0.090 38.383 38.487 -0.023 0.000 0.961 159 N HN 0.397 nan 8.380 nan 0.000 0.446 160 L N 0.534 121.765 121.223 0.014 0.000 2.478 160 L HA 0.115 4.455 4.340 -0.000 0.000 0.223 160 L C 0.504 177.411 176.870 0.062 0.000 1.140 160 L CA 0.279 55.140 54.840 0.035 0.000 0.842 160 L CB 0.005 42.087 42.059 0.038 0.000 0.953 160 L HN 0.009 nan 8.230 nan 0.000 0.452 161 I N 0.346 120.955 120.570 0.066 0.000 2.363 161 I HA -0.026 4.144 4.170 -0.000 0.000 0.292 161 I C 1.272 177.403 176.117 0.023 0.000 1.075 161 I CA -0.071 61.266 61.300 0.062 0.000 1.333 161 I CB 1.000 39.038 38.000 0.062 0.000 1.415 161 I HN 0.174 nan 8.210 nan 0.000 0.502 162 E N 4.416 124.629 120.200 0.021 0.000 2.070 162 E HA -0.190 4.160 4.350 -0.000 0.000 0.197 162 E C 0.181 176.780 176.600 -0.001 0.000 1.004 162 E CA 0.982 57.387 56.400 0.009 0.000 0.805 162 E CB 0.047 29.753 29.700 0.010 0.000 0.744 162 E HN 0.576 nan 8.360 nan 0.000 0.451 163 Q N 0.365 120.162 119.800 -0.005 0.000 2.360 163 Q HA 0.131 4.471 4.340 -0.000 0.000 0.254 163 Q C -1.944 174.045 176.000 -0.018 0.000 0.975 163 Q CA -1.864 53.932 55.803 -0.012 0.000 0.912 163 Q CB 1.262 29.991 28.738 -0.015 0.000 1.212 163 Q HN -0.029 nan 8.270 nan 0.000 0.452 164 P HA -0.252 nan 4.420 nan 0.000 0.218 164 P C 0.813 178.098 177.300 -0.025 0.000 1.154 164 P CA 1.591 64.678 63.100 -0.022 0.000 0.872 164 P CB 0.501 32.191 31.700 -0.017 0.000 0.790 165 Q N -0.888 118.897 119.800 -0.025 0.000 2.135 165 Q HA -0.126 4.214 4.340 -0.000 0.000 0.204 165 Q C 2.137 178.114 176.000 -0.038 0.000 0.981 165 Q CA 1.455 57.241 55.803 -0.028 0.000 0.856 165 Q CB -0.879 27.842 28.738 -0.028 0.000 0.902 165 Q HN 0.326 nan 8.270 nan 0.000 0.425 166 R N 0.312 120.787 120.500 -0.041 0.000 2.115 166 R HA 0.020 4.360 4.340 -0.000 0.000 0.230 166 R C 2.253 178.520 176.300 -0.055 0.000 1.111 166 R CA 0.992 57.058 56.100 -0.057 0.000 0.976 166 R CB -0.181 30.085 30.300 -0.057 0.000 0.870 166 R HN 0.262 nan 8.270 nan 0.000 0.445 167 R N 0.926 121.401 120.500 -0.041 0.000 2.081 167 R HA -0.151 4.189 4.340 -0.000 0.000 0.235 167 R C 2.041 178.320 176.300 -0.035 0.000 1.131 167 R CA 1.512 57.584 56.100 -0.045 0.000 0.960 167 R CB -0.207 30.058 30.300 -0.060 0.000 0.856 167 R HN 0.275 nan 8.270 nan 0.000 0.436 168 E N -0.264 119.921 120.200 -0.026 0.000 2.219 168 E HA -0.194 4.156 4.350 -0.000 0.000 0.198 168 E C 1.885 178.494 176.600 0.015 0.000 0.998 168 E CA 1.853 58.251 56.400 -0.003 0.000 0.818 168 E CB -0.103 29.594 29.700 -0.005 0.000 0.741 168 E HN 0.499 nan 8.360 nan 0.000 0.477 169 T N -1.104 113.440 114.554 -0.016 0.000 2.977 169 T HA -0.096 4.253 4.350 -0.000 0.000 0.271 169 T C 1.545 176.292 174.700 0.077 0.000 1.105 169 T CA 0.672 62.752 62.100 -0.032 0.000 1.116 169 T CB -0.190 68.604 68.868 -0.124 0.000 0.878 169 T HN 0.125 nan 8.240 nan 0.000 0.509 170 L N 0.330 121.636 121.223 0.139 0.000 2.612 170 L HA 0.434 4.774 4.340 -0.000 0.000 0.230 170 L C 0.372 177.447 176.870 0.342 0.000 1.140 170 L CA 0.050 55.086 54.840 0.327 0.000 0.896 170 L CB -0.337 41.896 42.059 0.289 0.000 1.065 170 L HN 0.292 nan 8.230 nan 0.000 0.447 171 I N 0.866 121.593 120.570 0.262 0.000 2.354 171 I HA 0.351 4.521 4.170 -0.000 0.000 0.286 171 I C 0.449 176.700 176.117 0.222 0.000 1.007 171 I CA -0.499 60.908 61.300 0.178 0.000 1.167 171 I CB 1.548 39.617 38.000 0.115 0.000 1.320 171 I HN -0.055 nan 8.210 nan 0.000 0.458 172 A N 5.139 128.041 122.820 0.136 0.000 2.440 172 A HA 0.553 4.873 4.320 -0.000 0.000 0.251 172 A C 0.438 178.213 177.584 0.318 0.000 1.089 172 A CA -0.369 51.806 52.037 0.231 0.000 0.779 172 A CB 0.159 19.151 19.000 -0.013 0.000 1.022 172 A HN 0.746 nan 8.150 nan 0.000 0.492 173 K N 3.027 123.604 120.400 0.295 0.000 2.248 173 K HA 0.395 4.715 4.320 -0.000 0.000 0.281 173 K C 0.285 177.014 176.600 0.215 0.000 1.054 173 K CA -0.518 55.911 56.287 0.237 0.000 0.903 173 K CB 0.322 32.899 32.500 0.127 0.000 1.077 173 K HN 0.914 nan 8.250 nan 0.000 0.474 174 R N 1.473 122.058 120.500 0.141 0.000 2.570 174 R HA 0.310 4.650 4.340 -0.000 0.000 0.277 174 R C 0.257 176.446 176.300 -0.185 0.000 1.039 174 R CA 0.853 56.770 56.100 -0.304 0.000 1.065 174 R CB -0.367 29.763 30.300 -0.283 0.000 0.964 174 R HN 1.033 nan 8.270 nan 0.000 0.428 175 C N 0.660 119.817 119.300 -0.237 0.000 3.213 175 C HA 0.658 5.118 4.460 -0.000 0.000 0.378 175 C C -1.451 173.455 174.990 -0.140 0.000 2.095 175 C CA -0.898 58.044 59.018 -0.127 0.000 1.161 175 C CB 1.486 29.185 27.740 -0.068 0.000 2.466 175 C HN 0.849 nan 8.230 nan 0.000 0.426 176 E N -0.260 119.889 120.200 -0.085 0.000 2.304 176 E HA 0.624 4.974 4.350 -0.000 0.000 0.277 176 E C -1.832 174.744 176.600 -0.039 0.000 0.898 176 E CA -0.454 55.907 56.400 -0.065 0.000 0.764 176 E CB 2.514 32.182 29.700 -0.052 0.000 1.216 176 E HN 0.581 nan 8.360 nan 0.000 0.419 177 V N 3.591 123.489 119.914 -0.027 0.000 2.380 177 V HA 0.185 4.305 4.120 -0.000 0.000 0.286 177 V C -0.483 175.613 176.094 0.004 0.000 1.015 177 V CA -0.713 61.580 62.300 -0.011 0.000 0.834 177 V CB 1.428 33.243 31.823 -0.013 0.000 1.009 177 V HN 0.866 nan 8.190 nan 0.000 0.428 178 D N 4.352 124.755 120.400 0.005 0.000 2.723 178 D HA -0.213 4.427 4.640 -0.000 0.000 0.236 178 D C 1.322 177.627 176.300 0.009 0.000 1.138 178 D CA 1.431 55.438 54.000 0.012 0.000 0.676 178 D CB -0.955 39.859 40.800 0.024 0.000 1.069 178 D HN 1.354 nan 8.370 nan 0.000 0.430 179 G N -0.188 108.612 108.800 -0.000 0.000 2.347 179 G HA2 -0.403 3.557 3.960 -0.000 0.000 0.247 179 G HA3 -0.403 3.557 3.960 -0.000 0.000 0.247 179 G C 0.482 175.381 174.900 -0.003 0.000 1.037 179 G CA 0.872 45.970 45.100 -0.003 0.000 0.622 179 G HN 0.553 nan 8.290 nan 0.000 0.521 180 K N 2.534 122.939 120.400 0.008 0.000 2.379 180 K HA 0.526 4.846 4.320 -0.000 0.000 0.284 180 K C 0.564 177.161 176.600 -0.004 0.000 1.044 180 K CA 0.328 56.627 56.287 0.020 0.000 0.974 180 K CB 0.240 32.769 32.500 0.047 0.000 0.962 180 K HN 0.125 nan 8.250 nan 0.000 0.474 181 T N 3.244 117.793 114.554 -0.008 0.000 2.908 181 T HA 0.349 4.699 4.350 -0.000 0.000 0.301 181 T C -0.382 174.291 174.700 -0.046 0.000 1.019 181 T CA 0.356 62.418 62.100 -0.063 0.000 1.152 181 T CB 0.463 69.306 68.868 -0.042 0.000 0.966 181 T HN 0.638 nan 8.240 nan 0.000 0.540 182 A N 3.510 126.243 122.820 -0.144 0.000 2.449 182 A HA 0.734 5.053 4.320 -0.000 0.000 0.302 182 A C -1.661 175.811 177.584 -0.186 0.000 1.048 182 A CA -0.824 51.172 52.037 -0.069 0.000 0.708 182 A CB 1.208 20.183 19.000 -0.041 0.000 1.274 182 A HN 0.758 nan 8.150 nan 0.000 0.410 183 Y N 0.295 120.639 120.300 0.073 0.000 2.393 183 Y HA 0.675 5.224 4.550 -0.000 0.000 0.341 183 Y C 0.438 176.364 175.900 0.043 0.000 0.988 183 Y CA -0.448 57.711 58.100 0.100 0.000 1.078 183 Y CB 1.970 40.548 38.460 0.197 0.000 1.203 183 Y HN 0.812 nan 8.280 nan 0.000 0.453 184 R N 2.913 123.540 120.500 0.212 0.000 2.393 184 R HA 0.602 4.942 4.340 -0.000 0.000 0.310 184 R C -2.129 174.306 176.300 0.224 0.000 0.968 184 R CA -0.462 55.696 56.100 0.096 0.000 0.867 184 R CB 0.686 31.011 30.300 0.040 0.000 1.124 184 R HN 0.629 nan 8.270 nan 0.000 0.450 185 F N 4.429 124.357 119.950 -0.037 0.000 2.716 185 F HA 0.386 4.913 4.527 -0.000 0.000 0.354 185 F C -1.403 174.469 175.800 0.120 0.000 1.168 185 F CA -0.970 57.077 58.000 0.078 0.000 1.045 185 F CB 1.226 40.330 39.000 0.174 0.000 1.311 185 F HN 0.565 nan 8.300 nan 0.000 0.477 186 D N 6.226 126.493 120.400 -0.222 0.000 2.210 186 D HA 0.435 5.074 4.640 -0.000 0.000 0.249 186 D C -0.143 175.912 176.300 -0.408 0.000 1.062 186 D CA 0.106 54.011 54.000 -0.158 0.000 0.891 186 D CB 2.417 43.243 40.800 0.044 0.000 1.186 186 D HN 0.434 nan 8.370 nan 0.000 0.432 187 I N 1.835 122.309 120.570 -0.159 0.000 2.378 187 I HA 0.290 4.460 4.170 -0.000 0.000 0.291 187 I C 0.342 176.510 176.117 0.085 0.000 0.992 187 I CA -0.594 60.633 61.300 -0.122 0.000 1.154 187 I CB 1.301 39.331 38.000 0.052 0.000 1.315 187 I HN -0.042 nan 8.210 nan 0.000 0.448 188 R N 6.007 126.525 120.500 0.030 0.000 2.275 188 R HA 0.451 4.790 4.340 -0.000 0.000 0.326 188 R C 0.773 177.161 176.300 0.148 0.000 0.973 188 R CA -0.416 55.741 56.100 0.095 0.000 0.854 188 R CB 1.418 31.711 30.300 -0.013 0.000 1.156 188 R HN 0.675 nan 8.270 nan 0.000 0.487 189 I N 0.897 121.593 120.570 0.210 0.000 2.226 189 I HA -0.219 3.950 4.170 -0.000 0.000 0.245 189 I C 0.988 177.228 176.117 0.205 0.000 1.100 189 I CA 1.425 62.883 61.300 0.262 0.000 1.374 189 I CB 0.098 38.170 38.000 0.119 0.000 1.057 189 I HN 0.506 nan 8.210 nan 0.000 0.413 190 Q N -0.247 119.615 119.800 0.103 0.000 2.379 190 Q HA 0.490 4.830 4.340 -0.000 0.000 0.278 190 Q C -0.422 175.589 176.000 0.018 0.000 1.068 190 Q CA 0.084 55.922 55.803 0.058 0.000 0.816 190 Q CB 2.406 31.163 28.738 0.032 0.000 1.387 190 Q HN 0.318 nan 8.270 nan 0.000 0.413 191 G N 2.128 110.928 108.800 0.001 0.000 2.418 191 G HA2 -0.207 3.752 3.960 -0.000 0.000 0.206 191 G HA3 -0.207 3.752 3.960 -0.000 0.000 0.206 191 G C -1.067 173.810 174.900 -0.038 0.000 1.202 191 G CA -0.265 44.821 45.100 -0.024 0.000 1.061 191 G HN 0.665 nan 8.290 nan 0.000 0.563 192 E N 1.451 121.618 120.200 -0.055 0.000 2.316 192 E HA 0.423 4.773 4.350 -0.000 0.000 0.275 192 E C 1.277 177.829 176.600 -0.081 0.000 1.029 192 E CA 0.872 57.233 56.400 -0.064 0.000 0.871 192 E CB 0.162 29.821 29.700 -0.068 0.000 1.022 192 E HN 2.327 nan 8.360 nan 0.000 0.418 193 G N 4.134 112.887 108.800 -0.078 0.000 2.153 193 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.252 193 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.252 193 G C 0.178 175.014 174.900 -0.105 0.000 0.994 193 G CA 0.589 45.633 45.100 -0.093 0.000 0.698 193 G HN 0.684 nan 8.290 nan 0.000 0.521 194 E N 1.315 121.463 120.200 -0.088 0.000 2.729 194 E HA 0.209 4.559 4.350 -0.000 0.000 0.246 194 E C 0.742 177.218 176.600 -0.207 0.000 0.984 194 E CA 0.429 56.775 56.400 -0.091 0.000 0.951 194 E CB 0.103 29.779 29.700 -0.040 0.000 0.914 194 E HN 0.279 nan 8.360 nan 0.000 0.509 195 T N 3.441 117.799 114.554 -0.327 0.000 2.933 195 T HA -0.010 4.340 4.350 -0.000 0.000 0.306 195 T C 0.149 174.322 174.700 -0.878 0.000 1.045 195 T CA -0.473 61.273 62.100 -0.588 0.000 1.143 195 T CB 0.705 69.141 68.868 -0.721 0.000 1.003 195 T HN 0.265 nan 8.240 nan 0.000 0.540 196 V N 4.172 123.703 119.914 -0.638 0.000 2.740 196 V HA 0.227 4.347 4.120 -0.000 0.000 0.303 196 V C -0.164 175.355 176.094 -0.959 0.000 1.054 196 V CA 0.324 62.261 62.300 -0.605 0.000 1.106 196 V CB -0.077 31.477 31.823 -0.448 0.000 0.957 196 V HN 0.630 nan 8.190 nan 0.000 0.486 197 F N 3.896 123.613 119.950 -0.390 0.000 2.532 197 F HA 0.680 5.207 4.527 -0.000 0.000 0.321 197 F C -0.207 175.370 175.800 -0.372 0.000 1.089 197 F CA -0.892 56.885 58.000 -0.372 0.000 0.926 197 F CB 1.469 40.365 39.000 -0.173 0.000 1.168 197 F HN 0.240 nan 8.300 nan 0.000 0.459 198 F N 0.623 120.776 119.950 0.337 0.000 2.450 198 F HA 0.505 5.031 4.527 -0.001 0.000 0.328 198 F C -0.086 175.801 175.800 0.144 0.000 1.068 198 F CA -0.964 57.188 58.000 0.253 0.000 1.007 198 F CB 0.979 40.200 39.000 0.369 0.000 1.251 198 F HN 0.271 nan 8.300 nan 0.000 0.492 199 D N 0.469 121.074 120.400 0.340 0.000 2.780 199 D HA 0.573 5.213 4.640 -0.000 0.000 0.242 199 D C -1.228 175.136 176.300 0.106 0.000 1.135 199 D CA -0.243 53.790 54.000 0.055 0.000 0.859 199 D CB 1.287 42.123 40.800 0.061 0.000 1.530 199 D HN 0.314 nan 8.370 nan 0.000 0.493 200 F N 0.000 119.952 119.950 0.004 0.000 2.286 200 F HA 0.000 4.527 4.527 0.000 0.000 0.279 200 F CA 0.000 57.972 58.000 -0.046 0.000 1.383 200 F CB 0.000 38.932 39.000 -0.113 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574