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 1g65_1_1 DATA FIRST_RESID -8 DATA SEQUENCE TQQPIVTGXT SVISMKYDNG VIIAADNLGS YGSLLRFNGV ERLIPVGDNT DATA SEQUENCE VVGISGDISD MQHIERLLKD LVTENAYDAD EALEPSYIFE YLATVMYQRR DATA SEQUENCE MNPLWNAIIV AGVNGDQFLR YVNLLGVTYS SPTLATGFGA HMANPLLRKI DATA SEQUENCE XXPKTTVQVA EEAIVNAMRV LYYRDARSSR NFSLAIIDKT XGLTFKKNLQ DATA SEQUENCE VENMKWDFAK DIKGYGTQKI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -8 T HA 0.000 nan 4.350 nan 0.000 0.228 -8 T C 0.000 174.751 174.700 0.085 0.000 1.109 -8 T CA 0.000 62.150 62.100 0.084 0.000 1.349 -8 T CB 0.000 68.892 68.868 0.041 0.000 0.612 -7 Q N 0.795 120.687 119.800 0.153 0.000 2.633 -7 Q HA 0.805 5.145 4.340 -0.000 0.000 0.292 -7 Q C -1.275 174.618 176.000 -0.178 0.000 1.089 -7 Q CA -1.400 54.425 55.803 0.037 0.000 0.811 -7 Q CB 1.657 30.437 28.738 0.070 0.000 1.472 -7 Q HN 0.393 nan 8.270 nan 0.000 0.464 -6 Q N -0.836 118.756 119.800 -0.346 0.000 2.275 -6 Q HA 0.516 4.856 4.340 -0.000 0.000 0.258 -6 Q C -2.758 172.902 176.000 -0.566 0.000 0.960 -6 Q CA -2.118 53.315 55.803 -0.617 0.000 0.801 -6 Q CB 1.778 30.307 28.738 -0.348 0.000 1.302 -6 Q HN 0.384 nan 8.270 nan 0.000 0.433 -5 P HA -0.048 nan 4.420 nan 0.000 0.267 -5 P C -0.353 176.787 177.300 -0.266 0.000 1.195 -5 P CA -0.005 62.803 63.100 -0.486 0.000 0.773 -5 P CB 1.076 32.427 31.700 -0.582 0.000 0.837 -4 I N 0.685 121.187 120.570 -0.112 0.000 4.701 -4 I HA 0.085 4.254 4.170 -0.000 0.000 0.247 -4 I C 0.661 176.815 176.117 0.062 0.000 0.922 -4 I CA 0.041 61.315 61.300 -0.045 0.000 2.200 -4 I CB -0.748 37.281 38.000 0.049 0.000 1.517 -4 I HN -0.007 nan 8.210 nan 0.000 0.478 -3 V N 3.615 123.644 119.914 0.192 0.000 2.521 -3 V HA 0.280 4.400 4.120 -0.000 0.000 0.286 -3 V C 0.321 176.517 176.094 0.171 0.000 1.034 -3 V CA 0.212 62.667 62.300 0.258 0.000 1.045 -3 V CB 0.235 32.259 31.823 0.334 0.000 0.974 -3 V HN 0.734 nan 8.190 nan 0.000 0.480 -2 T N 2.179 116.828 114.554 0.159 0.000 2.907 -2 T HA 0.871 5.221 4.350 -0.000 0.000 0.290 -2 T C -0.041 174.751 174.700 0.154 0.000 1.066 -2 T CA -0.282 61.901 62.100 0.139 0.000 1.012 -2 T CB 2.147 71.080 68.868 0.108 0.000 1.184 -2 T HN 0.857 nan 8.240 nan 0.000 0.522 2 S N 0.028 115.829 115.700 0.169 0.000 2.563 2 S HA 0.458 4.928 4.470 -0.000 0.000 0.269 2 S C -0.420 174.250 174.600 0.117 0.000 1.364 2 S CA -0.384 57.899 58.200 0.139 0.000 1.010 2 S CB 0.438 63.724 63.200 0.143 0.000 0.877 2 S HN 0.675 nan 8.310 nan 0.000 0.549 3 V N 2.365 122.345 119.914 0.111 0.000 2.668 3 V HA 0.485 4.605 4.120 -0.000 0.000 0.304 3 V C -0.281 175.868 176.094 0.091 0.000 1.071 3 V CA -0.659 61.704 62.300 0.105 0.000 0.894 3 V CB 1.357 33.252 31.823 0.121 0.000 1.008 3 V HN 0.799 nan 8.190 nan 0.000 0.425 4 I N 2.647 123.259 120.570 0.071 0.000 2.740 4 I HA 1.041 5.211 4.170 -0.000 0.000 0.303 4 I C -0.245 175.908 176.117 0.059 0.000 1.044 4 I CA -0.470 60.864 61.300 0.056 0.000 1.064 4 I CB 2.490 40.509 38.000 0.032 0.000 1.249 4 I HN 0.671 nan 8.210 nan 0.000 0.433 5 S N 5.047 120.778 115.700 0.051 0.000 2.567 5 S HA 0.824 5.294 4.470 -0.000 0.000 0.270 5 S C -0.819 173.806 174.600 0.042 0.000 1.152 5 S CA -0.914 57.319 58.200 0.054 0.000 0.835 5 S CB 1.908 65.141 63.200 0.055 0.000 1.115 5 S HN 1.065 nan 8.310 nan 0.000 0.459 6 M N 0.010 119.643 119.600 0.055 0.000 2.603 6 M HA 0.655 5.135 4.480 -0.000 0.000 0.275 6 M C -1.986 174.357 176.300 0.071 0.000 1.226 6 M CA -0.885 54.445 55.300 0.051 0.000 0.870 6 M CB 2.133 34.771 32.600 0.064 0.000 1.716 6 M HN 0.797 nan 8.290 nan 0.000 0.482 7 K N 1.009 121.428 120.400 0.032 0.000 2.207 7 K HA 0.746 5.066 4.320 -0.000 0.000 0.255 7 K C -1.655 174.968 176.600 0.037 0.000 0.941 7 K CA -0.637 55.632 56.287 -0.030 0.000 0.825 7 K CB 1.519 33.961 32.500 -0.095 0.000 1.119 7 K HN 0.762 nan 8.250 nan 0.000 0.430 8 Y N -0.827 119.473 120.300 -0.000 0.000 2.730 8 Y HA 0.317 4.867 4.550 -0.000 0.000 0.325 8 Y C 1.017 176.918 175.900 0.002 0.000 1.132 8 Y CA -0.999 57.101 58.100 0.000 0.000 1.206 8 Y CB 0.023 38.485 38.460 0.004 0.000 1.390 8 Y HN 0.718 nan 8.280 nan 0.000 0.555 9 D N -0.027 120.509 120.400 0.227 0.000 2.191 9 D HA -0.281 4.359 4.640 -0.000 0.000 0.195 9 D C -0.009 176.305 176.300 0.023 0.000 1.003 9 D CA 2.331 56.396 54.000 0.109 0.000 0.867 9 D CB -0.620 40.262 40.800 0.136 0.000 0.926 9 D HN 0.793 nan 8.370 nan 0.000 0.450 10 N N -0.950 117.758 118.700 0.013 0.000 2.377 10 N HA 0.470 5.210 4.740 -0.000 0.000 0.259 10 N C 0.152 175.481 175.510 -0.301 0.000 1.332 10 N CA 0.063 53.078 53.050 -0.058 0.000 0.877 10 N CB 1.720 40.269 38.487 0.105 0.000 1.299 10 N HN 0.341 nan 8.380 nan 0.000 0.501 11 G N 0.165 108.440 108.800 -0.876 0.000 2.392 11 G HA2 0.404 4.364 3.960 -0.000 0.000 0.260 11 G HA3 0.404 4.364 3.960 -0.000 0.000 0.260 11 G C -1.930 172.370 174.900 -1.001 0.000 1.226 11 G CA -0.090 44.482 45.100 -0.879 0.000 0.913 11 G HN 0.247 nan 8.290 nan 0.000 0.483 12 V N -2.143 117.467 119.914 -0.508 0.000 3.147 12 V HA 0.867 4.987 4.120 -0.000 0.000 0.299 12 V C -1.004 175.197 176.094 0.177 0.000 1.302 12 V CA -1.096 61.128 62.300 -0.126 0.000 1.015 12 V CB 1.621 33.409 31.823 -0.059 0.000 1.086 12 V HN 1.031 nan 8.190 nan 0.000 0.437 13 I N 3.253 123.951 120.570 0.213 0.000 2.785 13 I HA 0.733 4.903 4.170 -0.000 0.000 0.302 13 I C -0.817 175.365 176.117 0.109 0.000 1.069 13 I CA -0.824 60.582 61.300 0.177 0.000 1.045 13 I CB 2.284 40.384 38.000 0.168 0.000 1.236 13 I HN 0.856 nan 8.210 nan 0.000 0.429 14 I N 2.762 123.381 120.570 0.082 0.000 2.841 14 I HA 0.807 4.977 4.170 -0.000 0.000 0.298 14 I C -1.665 174.488 176.117 0.061 0.000 1.304 14 I CA -0.191 61.153 61.300 0.074 0.000 1.019 14 I CB 2.128 40.178 38.000 0.083 0.000 1.282 14 I HN 0.818 nan 8.210 nan 0.000 0.432 15 A N 4.684 127.552 122.820 0.078 0.000 2.602 15 A HA 1.036 5.356 4.320 -0.000 0.000 0.290 15 A C -1.707 175.944 177.584 0.111 0.000 1.114 15 A CA -0.037 52.065 52.037 0.107 0.000 0.683 15 A CB 1.792 20.902 19.000 0.184 0.000 1.281 15 A HN 1.640 nan 8.150 nan 0.000 0.416 16 A N 0.603 123.514 122.820 0.151 0.000 2.599 16 A HA 0.642 4.962 4.320 -0.000 0.000 0.294 16 A C -1.072 176.618 177.584 0.177 0.000 1.055 16 A CA 0.024 52.140 52.037 0.132 0.000 0.683 16 A CB 0.671 19.746 19.000 0.124 0.000 1.278 16 A HN 1.516 nan 8.150 nan 0.000 0.412 17 D N 0.205 120.692 120.400 0.145 0.000 2.447 17 D HA 0.351 4.991 4.640 -0.000 0.000 0.265 17 D C -0.190 176.201 176.300 0.151 0.000 1.250 17 D CA -0.396 53.705 54.000 0.169 0.000 1.046 17 D CB 0.359 41.223 40.800 0.107 0.000 1.095 17 D HN 0.204 nan 8.370 nan 0.000 0.555 18 N N -0.715 118.066 118.700 0.137 0.000 2.635 18 N HA 0.238 4.978 4.740 -0.000 0.000 0.307 18 N C -1.120 174.465 175.510 0.125 0.000 1.433 18 N CA -0.386 52.737 53.050 0.122 0.000 0.973 18 N CB 0.100 38.648 38.487 0.102 0.000 1.304 18 N HN 0.330 nan 8.380 nan 0.000 0.507 19 L N -0.211 121.092 121.223 0.133 0.000 2.346 19 L HA 0.818 5.158 4.340 -0.000 0.000 0.274 19 L C 0.010 176.982 176.870 0.170 0.000 1.007 19 L CA -0.686 54.240 54.840 0.143 0.000 0.818 19 L CB 1.906 44.039 42.059 0.124 0.000 1.284 19 L HN 0.127 nan 8.230 nan 0.000 0.424 20 G N 2.440 111.365 108.800 0.208 0.000 2.814 20 G HA2 0.526 4.486 3.960 -0.000 0.000 0.300 20 G HA3 0.526 4.486 3.960 -0.000 0.000 0.300 20 G C -1.003 174.008 174.900 0.184 0.000 1.406 20 G CA -0.329 44.927 45.100 0.259 0.000 1.041 20 G HN 0.640 nan 8.290 nan 0.000 0.532 21 S N 0.804 116.596 115.700 0.152 0.000 2.610 21 S HA 0.354 4.824 4.470 -0.000 0.000 0.273 21 S C -0.792 173.905 174.600 0.163 0.000 1.274 21 S CA -0.399 57.870 58.200 0.115 0.000 1.023 21 S CB 1.454 64.721 63.200 0.110 0.000 0.962 21 S HN 0.599 nan 8.310 nan 0.000 0.523 22 Y N 1.444 121.723 120.300 -0.035 0.000 2.658 22 Y HA 0.481 5.031 4.550 -0.000 0.000 0.362 22 Y C 0.793 176.679 175.900 -0.024 0.000 1.017 22 Y CA 0.493 58.574 58.100 -0.032 0.000 1.134 22 Y CB -0.543 37.867 38.460 -0.082 0.000 1.144 22 Y HN 1.061 nan 8.280 nan 0.000 0.655 23 G N 1.567 110.324 108.800 -0.070 0.000 2.552 23 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.267 23 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.267 23 G C 0.913 175.810 174.900 -0.005 0.000 1.174 23 G CA 0.319 45.361 45.100 -0.097 0.000 0.955 23 G HN 1.009 nan 8.290 nan 0.000 0.546 24 S N -0.132 115.569 115.700 0.000 0.000 2.575 24 S HA 0.525 4.995 4.470 -0.000 0.000 0.215 24 S C 0.687 175.311 174.600 0.039 0.000 0.966 24 S CA 1.041 59.257 58.200 0.027 0.000 0.911 24 S CB 0.531 63.742 63.200 0.018 0.000 0.780 24 S HN 1.460 nan 8.310 nan 0.000 0.514 25 L N 2.732 123.990 121.223 0.058 0.000 2.260 25 L HA 0.480 4.820 4.340 -0.000 0.000 0.289 25 L C -0.494 176.391 176.870 0.025 0.000 1.057 25 L CA -0.810 54.060 54.840 0.050 0.000 0.811 25 L CB 0.449 42.561 42.059 0.089 0.000 1.184 25 L HN 0.237 nan 8.230 nan 0.000 0.429 26 L N 6.523 127.751 121.223 0.007 0.000 2.448 26 L HA 0.283 4.623 4.340 -0.000 0.000 0.278 26 L C 1.492 178.313 176.870 -0.081 0.000 1.201 26 L CA 0.004 54.845 54.840 0.002 0.000 1.036 26 L CB -0.297 41.782 42.059 0.034 0.000 1.325 26 L HN 0.781 nan 8.230 nan 0.000 0.441 27 R N 2.209 122.592 120.500 -0.195 0.000 2.062 27 R HA 0.065 4.405 4.340 -0.000 0.000 0.226 27 R C -0.115 175.788 176.300 -0.663 0.000 1.125 27 R CA 1.013 56.795 56.100 -0.530 0.000 0.966 27 R CB 0.316 30.082 30.300 -0.889 0.000 0.861 27 R HN 0.262 nan 8.270 nan 0.000 0.433 28 F N -0.003 119.970 119.950 0.038 0.000 2.449 28 F HA 0.322 4.849 4.527 -0.000 0.000 0.342 28 F C 0.070 175.896 175.800 0.043 0.000 1.127 28 F CA -1.020 56.999 58.000 0.031 0.000 0.975 28 F CB 1.780 40.798 39.000 0.031 0.000 1.146 28 F HN -0.087 nan 8.300 nan 0.000 0.444 29 N N 1.019 119.841 118.700 0.204 0.000 2.238 29 N HA 0.263 5.003 4.740 -0.000 0.000 0.222 29 N C 0.695 176.274 175.510 0.116 0.000 1.133 29 N CA -0.097 53.031 53.050 0.130 0.000 0.854 29 N CB 0.736 39.272 38.487 0.083 0.000 1.041 29 N HN 0.785 nan 8.380 nan 0.000 0.510 30 G N 0.190 109.070 108.800 0.132 0.000 4.917 30 G HA2 0.251 4.211 3.960 -0.000 0.000 0.244 30 G HA3 0.251 4.211 3.960 -0.000 0.000 0.244 30 G C -0.816 174.135 174.900 0.086 0.000 1.072 30 G CA -0.100 45.054 45.100 0.091 0.000 0.850 30 G HN 0.012 nan 8.290 nan 0.000 0.559 31 V N 1.160 121.139 119.914 0.108 0.000 2.318 31 V HA 0.298 4.418 4.120 -0.000 0.000 0.271 31 V C 0.026 176.185 176.094 0.108 0.000 1.030 31 V CA -0.857 61.503 62.300 0.100 0.000 0.844 31 V CB 1.164 33.063 31.823 0.128 0.000 1.015 31 V HN 0.476 nan 8.190 nan 0.000 0.460 32 E N 4.719 124.981 120.200 0.102 0.000 2.316 32 E HA 0.243 4.593 4.350 -0.000 0.000 0.275 32 E C 0.667 177.348 176.600 0.134 0.000 1.029 32 E CA 0.221 56.703 56.400 0.137 0.000 0.871 32 E CB 0.614 30.406 29.700 0.154 0.000 1.022 32 E HN 0.510 nan 8.360 nan 0.000 0.418 33 R N 3.738 124.329 120.500 0.151 0.000 2.535 33 R HA 0.287 4.627 4.340 -0.000 0.000 0.323 33 R C -0.239 176.155 176.300 0.156 0.000 0.979 33 R CA -0.251 55.932 56.100 0.139 0.000 1.120 33 R CB 0.423 30.802 30.300 0.132 0.000 1.306 33 R HN 0.398 nan 8.270 nan 0.000 0.540 34 L N 2.085 123.433 121.223 0.209 0.000 2.265 34 L HA 0.483 4.823 4.340 -0.000 0.000 0.289 34 L C -0.408 176.638 176.870 0.294 0.000 1.033 34 L CA -0.550 54.444 54.840 0.256 0.000 0.814 34 L CB 1.633 43.851 42.059 0.265 0.000 1.203 34 L HN -0.020 nan 8.230 nan 0.000 0.423 35 I N 6.327 127.016 120.570 0.198 0.000 2.359 35 I HA 0.271 4.441 4.170 -0.000 0.000 0.284 35 I C -2.063 174.113 176.117 0.099 0.000 1.018 35 I CA -1.817 59.553 61.300 0.116 0.000 1.173 35 I CB 1.807 39.855 38.000 0.080 0.000 1.326 35 I HN 0.320 nan 8.210 nan 0.000 0.462 36 P HA 0.120 nan 4.420 nan 0.000 0.282 36 P C -0.625 176.669 177.300 -0.011 0.000 1.274 36 P CA -0.130 62.977 63.100 0.012 0.000 0.770 36 P CB 1.496 33.119 31.700 -0.127 0.000 0.867 37 V N 4.418 124.341 119.914 0.016 0.000 2.293 37 V HA 0.530 4.650 4.120 -0.000 0.000 0.275 37 V C 1.145 177.233 176.094 -0.009 0.000 1.021 37 V CA 0.682 62.982 62.300 -0.000 0.000 0.815 37 V CB 0.136 31.970 31.823 0.017 0.000 1.025 37 V HN 1.067 nan 8.190 nan 0.000 0.448 38 G N 5.196 113.982 108.800 -0.024 0.000 2.514 38 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.265 38 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.265 38 G C 0.352 175.242 174.900 -0.016 0.000 1.150 38 G CA 0.466 45.552 45.100 -0.024 0.000 0.959 38 G HN 0.851 nan 8.290 nan 0.000 0.556 39 D N 0.181 120.575 120.400 -0.011 0.000 2.500 39 D HA 0.075 4.715 4.640 -0.000 0.000 0.218 39 D C 1.065 177.370 176.300 0.008 0.000 1.140 39 D CA 0.827 54.827 54.000 0.000 0.000 0.830 39 D CB -0.661 40.137 40.800 -0.003 0.000 1.055 39 D HN 0.840 nan 8.370 nan 0.000 0.512 40 N N -0.469 118.230 118.700 -0.002 0.000 2.365 40 N HA 0.138 4.878 4.740 -0.000 0.000 0.257 40 N C -0.811 174.702 175.510 0.006 0.000 1.287 40 N CA -0.418 52.630 53.050 -0.004 0.000 0.882 40 N CB 0.952 39.419 38.487 -0.034 0.000 1.250 40 N HN -0.201 nan 8.380 nan 0.000 0.507 41 T N 0.404 114.976 114.554 0.031 0.000 3.047 41 T HA 0.308 4.658 4.350 -0.000 0.000 0.340 41 T C -1.440 173.313 174.700 0.089 0.000 1.421 41 T CA -0.416 61.717 62.100 0.055 0.000 1.090 41 T CB 2.642 71.526 68.868 0.027 0.000 1.292 41 T HN -0.077 nan 8.240 nan 0.000 0.480 42 V N 2.424 122.412 119.914 0.123 0.000 2.686 42 V HA 0.649 4.769 4.120 -0.000 0.000 0.306 42 V C -0.846 175.339 176.094 0.151 0.000 1.065 42 V CA -0.719 61.674 62.300 0.154 0.000 0.894 42 V CB 2.256 34.199 31.823 0.199 0.000 1.004 42 V HN 0.737 nan 8.190 nan 0.000 0.424 43 V N 3.406 123.409 119.914 0.148 0.000 2.378 43 V HA 0.736 4.856 4.120 -0.000 0.000 0.288 43 V C 0.592 176.769 176.094 0.138 0.000 1.016 43 V CA -0.289 62.097 62.300 0.144 0.000 0.840 43 V CB 1.783 33.685 31.823 0.132 0.000 0.994 43 V HN 0.975 nan 8.190 nan 0.000 0.431 44 G N 5.306 114.185 108.800 0.132 0.000 2.356 44 G HA2 0.764 4.724 3.960 -0.000 0.000 0.322 44 G HA3 0.764 4.724 3.960 -0.000 0.000 0.322 44 G C -0.864 174.101 174.900 0.108 0.000 1.125 44 G CA -0.428 44.747 45.100 0.126 0.000 0.885 44 G HN 0.605 nan 8.290 nan 0.000 0.467 45 I N 1.365 121.999 120.570 0.106 0.000 2.582 45 I HA 0.443 4.613 4.170 -0.000 0.000 0.292 45 I C -0.090 176.089 176.117 0.104 0.000 1.066 45 I CA -0.814 60.540 61.300 0.090 0.000 1.053 45 I CB 2.534 40.584 38.000 0.083 0.000 1.241 45 I HN 0.573 nan 8.210 nan 0.000 0.421 46 S N 3.308 119.068 115.700 0.101 0.000 2.542 46 S HA 1.017 5.487 4.470 -0.000 0.000 0.293 46 S C -0.225 174.455 174.600 0.132 0.000 1.089 46 S CA -0.178 58.096 58.200 0.123 0.000 0.961 46 S CB 2.501 65.780 63.200 0.132 0.000 1.062 46 S HN 1.299 nan 8.310 nan 0.000 0.483 47 G N 1.292 110.189 108.800 0.160 0.000 2.236 47 G HA2 0.057 4.017 3.960 -0.000 0.000 0.231 47 G HA3 0.057 4.017 3.960 -0.000 0.000 0.231 47 G C -1.609 173.404 174.900 0.189 0.000 1.334 47 G CA -0.385 44.844 45.100 0.214 0.000 1.137 47 G HN 0.914 nan 8.290 nan 0.000 0.482 48 D N 1.018 121.545 120.400 0.212 0.000 2.383 48 D HA 0.226 4.866 4.640 -0.000 0.000 0.252 48 D C 1.670 178.050 176.300 0.134 0.000 1.166 48 D CA -0.495 53.592 54.000 0.144 0.000 0.879 48 D CB 0.649 41.530 40.800 0.136 0.000 1.164 48 D HN 0.220 nan 8.370 nan 0.000 0.462 49 I N 3.248 123.893 120.570 0.125 0.000 2.202 49 I HA -0.268 3.902 4.170 -0.000 0.000 0.242 49 I C 2.612 178.787 176.117 0.096 0.000 1.091 49 I CA 1.000 62.368 61.300 0.115 0.000 1.368 49 I CB -1.583 36.492 38.000 0.125 0.000 1.058 49 I HN 0.519 nan 8.210 nan 0.000 0.410 50 S N 0.993 116.745 115.700 0.088 0.000 2.374 50 S HA -0.243 4.227 4.470 -0.000 0.000 0.227 50 S C 1.610 176.266 174.600 0.093 0.000 1.037 50 S CA 1.793 60.037 58.200 0.075 0.000 1.024 50 S CB -0.541 62.695 63.200 0.060 0.000 0.861 50 S HN 0.383 nan 8.310 nan 0.000 0.456 51 D N 0.846 121.303 120.400 0.097 0.000 2.183 51 D HA 0.021 4.661 4.640 -0.000 0.000 0.203 51 D C 1.850 178.238 176.300 0.147 0.000 0.969 51 D CA 1.044 55.108 54.000 0.108 0.000 0.842 51 D CB -0.393 40.468 40.800 0.101 0.000 0.957 51 D HN 0.508 nan 8.370 nan 0.000 0.484 52 M N 0.309 119.982 119.600 0.121 0.000 2.067 52 M HA -0.209 4.271 4.480 -0.000 0.000 0.260 52 M C 1.938 178.299 176.300 0.101 0.000 1.069 52 M CA 1.481 56.845 55.300 0.107 0.000 1.117 52 M CB -0.009 32.650 32.600 0.099 0.000 1.334 52 M HN -0.104 nan 8.290 nan 0.000 0.407 53 Q N -1.102 118.755 119.800 0.094 0.000 2.152 53 Q HA -0.301 4.039 4.340 -0.000 0.000 0.206 53 Q C 1.910 177.966 176.000 0.093 0.000 0.985 53 Q CA 2.267 58.114 55.803 0.073 0.000 0.863 53 Q CB -0.546 28.227 28.738 0.058 0.000 0.904 53 Q HN 0.719 nan 8.270 nan 0.000 0.422 54 H N 0.399 119.486 119.070 0.028 0.000 2.357 54 H HA -0.030 4.526 4.556 -0.000 0.000 0.301 54 H C 1.752 177.098 175.328 0.030 0.000 1.082 54 H CA 1.455 57.520 56.048 0.027 0.000 1.342 54 H CB -0.007 29.772 29.762 0.027 0.000 1.389 54 H HN 0.148 nan 8.280 nan 0.000 0.511 55 I N 0.366 120.994 120.570 0.097 0.000 2.614 55 I HA -0.156 4.014 4.170 -0.000 0.000 0.258 55 I C 2.073 178.187 176.117 -0.004 0.000 1.189 55 I CA 0.981 62.296 61.300 0.025 0.000 1.462 55 I CB -0.252 37.791 38.000 0.071 0.000 1.092 55 I HN 0.432 nan 8.210 nan 0.000 0.442 56 E N 0.903 121.106 120.200 0.005 0.000 2.031 56 E HA -0.247 4.103 4.350 -0.000 0.000 0.193 56 E C 2.297 178.876 176.600 -0.036 0.000 0.994 56 E CA 1.057 57.456 56.400 -0.001 0.000 0.800 56 E CB -0.105 29.599 29.700 0.006 0.000 0.752 56 E HN 0.331 nan 8.360 nan 0.000 0.447 57 R N 0.740 121.200 120.500 -0.067 0.000 2.096 57 R HA -0.171 4.169 4.340 -0.000 0.000 0.240 57 R C 2.474 178.706 176.300 -0.113 0.000 1.139 57 R CA 1.271 57.314 56.100 -0.095 0.000 0.952 57 R CB -0.308 29.920 30.300 -0.121 0.000 0.854 57 R HN 0.169 nan 8.270 nan 0.000 0.436 58 L N 0.516 121.643 121.223 -0.160 0.000 2.079 58 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 58 L C 2.402 179.271 176.870 -0.002 0.000 1.081 58 L CA 1.179 55.977 54.840 -0.071 0.000 0.752 58 L CB -0.388 41.662 42.059 -0.014 0.000 0.896 58 L HN 0.313 nan 8.230 nan 0.000 0.433 59 L N -0.559 120.665 121.223 0.001 0.000 2.072 59 L HA -0.186 4.154 4.340 -0.000 0.000 0.205 59 L C 2.639 179.481 176.870 -0.047 0.000 1.079 59 L CA 1.240 56.081 54.840 0.002 0.000 0.752 59 L CB -0.362 41.710 42.059 0.022 0.000 0.906 59 L HN 0.183 nan 8.230 nan 0.000 0.436 60 K N -0.060 120.307 120.400 -0.054 0.000 2.026 60 K HA -0.234 4.086 4.320 -0.000 0.000 0.208 60 K C 1.744 178.285 176.600 -0.098 0.000 1.048 60 K CA 1.926 58.172 56.287 -0.069 0.000 0.929 60 K CB -0.230 32.234 32.500 -0.060 0.000 0.713 60 K HN 0.177 nan 8.250 nan 0.000 0.439 61 D N 0.911 121.251 120.400 -0.100 0.000 2.149 61 D HA -0.155 4.485 4.640 -0.000 0.000 0.198 61 D C 1.754 177.946 176.300 -0.180 0.000 0.990 61 D CA 0.630 54.554 54.000 -0.128 0.000 0.839 61 D CB 0.057 40.799 40.800 -0.097 0.000 0.948 61 D HN 0.015 nan 8.370 nan 0.000 0.460 62 L N -0.017 121.097 121.223 -0.182 0.000 2.079 62 L HA -0.140 4.200 4.340 -0.000 0.000 0.210 62 L C 2.050 178.798 176.870 -0.204 0.000 1.081 62 L CA 1.078 55.770 54.840 -0.246 0.000 0.752 62 L CB -0.302 41.597 42.059 -0.265 0.000 0.896 62 L HN 0.094 nan 8.230 nan 0.000 0.433 63 V N -0.583 119.234 119.914 -0.160 0.000 2.283 63 V HA -0.247 3.873 4.120 -0.000 0.000 0.243 63 V C 2.586 178.559 176.094 -0.201 0.000 1.039 63 V CA 2.044 64.259 62.300 -0.143 0.000 1.016 63 V CB -0.440 31.323 31.823 -0.100 0.000 0.650 63 V HN 0.449 nan 8.190 nan 0.000 0.449 64 T N -0.388 114.025 114.554 -0.235 0.000 2.624 64 T HA -0.310 4.040 4.350 -0.000 0.000 0.268 64 T C 1.824 176.105 174.700 -0.699 0.000 1.041 64 T CA 2.246 64.133 62.100 -0.355 0.000 1.159 64 T CB -0.274 68.415 68.868 -0.298 0.000 0.863 64 T HN 0.522 nan 8.240 nan 0.000 0.434 65 E N 0.329 120.143 120.200 -0.643 0.000 2.472 65 E HA -0.046 4.304 4.350 -0.000 0.000 0.200 65 E C 1.834 178.208 176.600 -0.376 0.000 1.046 65 E CA 0.496 56.476 56.400 -0.700 0.000 0.871 65 E CB -0.054 29.443 29.700 -0.338 0.000 0.806 65 E HN 0.429 nan 8.360 nan 0.000 0.533 66 N N -0.905 117.629 118.700 -0.277 0.000 2.405 66 N HA 0.043 4.783 4.740 -0.000 0.000 0.175 66 N C 1.370 176.827 175.510 -0.089 0.000 1.051 66 N CA 0.838 53.802 53.050 -0.142 0.000 0.899 66 N CB 0.113 38.533 38.487 -0.111 0.000 1.000 66 N HN 0.155 nan 8.380 nan 0.000 0.451 67 A N -0.212 122.530 122.820 -0.131 0.000 1.929 67 A HA -0.014 4.306 4.320 -0.000 0.000 0.216 67 A C -0.019 177.627 177.584 0.104 0.000 1.176 67 A CA 0.366 52.385 52.037 -0.029 0.000 0.628 67 A CB -0.753 18.220 19.000 -0.044 0.000 0.816 67 A HN 0.318 nan 8.150 nan 0.000 0.444 68 Y N 2.032 122.313 120.300 -0.031 0.000 2.944 68 Y HA -0.015 4.535 4.550 -0.000 0.000 0.340 68 Y C 0.418 176.302 175.900 -0.028 0.000 1.275 68 Y CA 0.420 58.502 58.100 -0.029 0.000 1.590 68 Y CB -0.577 37.863 38.460 -0.034 0.000 1.218 68 Y HN 0.485 nan 8.280 nan 0.000 0.576 69 D N 1.192 121.664 120.400 0.120 0.000 2.713 69 D HA -0.182 4.458 4.640 -0.000 0.000 0.231 69 D C 0.891 177.216 176.300 0.042 0.000 1.173 69 D CA 1.259 55.287 54.000 0.046 0.000 0.628 69 D CB -1.008 39.802 40.800 0.018 0.000 1.033 69 D HN 0.717 nan 8.370 nan 0.000 0.419 70 A N -0.504 122.321 122.820 0.008 0.000 2.317 70 A HA -0.090 4.230 4.320 -0.000 0.000 0.198 70 A C 0.565 178.148 177.584 -0.001 0.000 2.567 70 A CA 0.375 52.413 52.037 0.002 0.000 1.525 70 A CB -0.057 18.943 19.000 -0.001 0.000 1.020 70 A HN 0.203 nan 8.150 nan 0.000 0.433 71 D N 0.927 121.327 120.400 -0.000 0.000 2.587 71 D HA 0.184 4.824 4.640 -0.000 0.000 0.233 71 D C -0.196 176.104 176.300 -0.001 0.000 1.213 71 D CA 0.096 54.094 54.000 -0.003 0.000 0.827 71 D CB -0.072 40.726 40.800 -0.004 0.000 1.006 71 D HN 0.247 nan 8.370 nan 0.000 0.490 72 E N 0.118 120.340 120.200 0.038 0.000 2.186 72 E HA -0.230 4.120 4.350 -0.000 0.000 0.219 72 E C 0.219 176.856 176.600 0.062 0.000 1.380 72 E CA 0.710 57.144 56.400 0.057 0.000 0.712 72 E CB -1.452 28.265 29.700 0.028 0.000 1.120 72 E HN 0.664 nan 8.360 nan 0.000 0.354 73 A N 0.028 122.881 122.820 0.055 0.000 2.304 73 A HA 0.479 4.799 4.320 -0.000 0.000 0.271 73 A C 0.560 178.190 177.584 0.078 0.000 1.091 73 A CA -0.524 51.535 52.037 0.037 0.000 0.812 73 A CB 0.575 19.578 19.000 0.004 0.000 1.056 73 A HN 0.257 nan 8.150 nan 0.000 0.489 74 L N 2.180 123.437 121.223 0.056 0.000 2.477 74 L HA 0.093 4.433 4.340 -0.000 0.000 0.272 74 L C 0.501 177.327 176.870 -0.072 0.000 1.157 74 L CA 0.113 55.006 54.840 0.088 0.000 0.889 74 L CB 0.062 42.142 42.059 0.036 0.000 1.158 74 L HN 0.665 nan 8.230 nan 0.000 0.473 75 E N 5.064 125.078 120.200 -0.310 0.000 2.283 75 E HA 0.193 4.543 4.350 -0.000 0.000 0.267 75 E C -1.693 174.633 176.600 -0.457 0.000 1.045 75 E CA -1.794 54.266 56.400 -0.567 0.000 0.884 75 E CB 1.334 30.327 29.700 -1.177 0.000 1.106 75 E HN 0.295 nan 8.360 nan 0.000 0.408 76 P HA -0.196 nan 4.420 nan 0.000 0.215 76 P C 1.453 178.328 177.300 -0.709 0.000 1.157 76 P CA 1.884 64.715 63.100 -0.447 0.000 0.868 76 P CB 0.162 31.591 31.700 -0.452 0.000 0.788 77 S N -2.162 112.942 115.700 -0.993 0.000 2.400 77 S HA -0.229 4.241 4.470 -0.000 0.000 0.232 77 S C 1.841 176.396 174.600 -0.076 0.000 1.025 77 S CA 1.227 59.005 58.200 -0.703 0.000 0.993 77 S CB -1.747 61.182 63.200 -0.451 0.000 0.808 77 S HN 0.045 nan 8.310 nan 0.000 0.478 78 Y N 1.990 122.210 120.300 -0.133 0.000 2.163 78 Y HA 0.150 4.700 4.550 -0.000 0.000 0.288 78 Y C 2.400 178.308 175.900 0.014 0.000 1.136 78 Y CA -0.319 57.755 58.100 -0.042 0.000 1.147 78 Y CB -1.147 37.275 38.460 -0.063 0.000 0.987 78 Y HN 0.255 nan 8.280 nan 0.000 0.509 79 I N -1.119 119.544 120.570 0.155 0.000 2.208 79 I HA -0.335 3.835 4.170 -0.000 0.000 0.245 79 I C 2.368 178.607 176.117 0.204 0.000 1.097 79 I CA 1.698 63.095 61.300 0.162 0.000 1.363 79 I CB -0.575 37.487 38.000 0.104 0.000 1.051 79 I HN 0.099 nan 8.210 nan 0.000 0.413 80 F N 2.016 122.008 119.950 0.071 0.000 2.084 80 F HA -0.239 4.288 4.527 -0.000 0.000 0.296 80 F C 2.510 178.382 175.800 0.121 0.000 1.111 80 F CA 1.884 59.962 58.000 0.130 0.000 1.224 80 F CB -0.108 39.053 39.000 0.270 0.000 0.991 80 F HN -0.074 nan 8.300 nan 0.000 0.471 81 E N -0.582 119.654 120.200 0.061 0.000 2.160 81 E HA -0.272 4.078 4.350 -0.000 0.000 0.195 81 E C 1.955 178.508 176.600 -0.079 0.000 0.991 81 E CA 1.565 57.932 56.400 -0.054 0.000 0.810 81 E CB -0.653 29.128 29.700 0.135 0.000 0.742 81 E HN 0.636 nan 8.360 nan 0.000 0.466 82 Y N 0.600 120.839 120.300 -0.101 0.000 2.070 82 Y HA -0.180 4.370 4.550 -0.000 0.000 0.279 82 Y C 1.823 177.639 175.900 -0.139 0.000 1.134 82 Y CA 1.890 59.937 58.100 -0.088 0.000 1.113 82 Y CB -0.667 37.765 38.460 -0.047 0.000 0.981 82 Y HN 0.031 nan 8.280 nan 0.000 0.487 83 L N 0.048 121.076 121.223 -0.325 0.000 2.043 83 L HA -0.312 4.028 4.340 -0.000 0.000 0.212 83 L C 2.792 179.395 176.870 -0.446 0.000 1.075 83 L CA 1.385 55.972 54.840 -0.421 0.000 0.752 83 L CB -1.183 40.747 42.059 -0.216 0.000 0.891 83 L HN 0.423 nan 8.230 nan 0.000 0.432 84 A N -0.268 122.199 122.820 -0.589 0.000 1.859 84 A HA -0.267 4.053 4.320 -0.000 0.000 0.217 84 A C 2.346 179.759 177.584 -0.285 0.000 1.198 84 A CA 2.657 54.379 52.037 -0.526 0.000 0.629 84 A CB -1.156 17.439 19.000 -0.675 0.000 0.830 84 A HN 0.414 nan 8.150 nan 0.000 0.446 85 T N -0.210 114.194 114.554 -0.251 0.000 2.699 85 T HA -0.170 4.180 4.350 -0.000 0.000 0.268 85 T C 1.860 176.479 174.700 -0.136 0.000 1.036 85 T CA 1.806 63.826 62.100 -0.134 0.000 1.147 85 T CB -0.564 68.247 68.868 -0.095 0.000 0.862 85 T HN 0.190 nan 8.240 nan 0.000 0.446 86 V N 1.443 121.190 119.914 -0.278 0.000 2.358 86 V HA -0.164 3.956 4.120 -0.000 0.000 0.246 86 V C 2.581 178.586 176.094 -0.148 0.000 1.047 86 V CA 1.303 63.458 62.300 -0.243 0.000 1.035 86 V CB -0.590 31.004 31.823 -0.382 0.000 0.658 86 V HN 0.413 nan 8.190 nan 0.000 0.452 87 M N -0.818 118.690 119.600 -0.154 0.000 2.080 87 M HA -0.206 4.274 4.480 -0.000 0.000 0.260 87 M C 2.257 178.531 176.300 -0.042 0.000 1.068 87 M CA 1.909 57.143 55.300 -0.110 0.000 1.109 87 M CB -1.351 31.166 32.600 -0.139 0.000 1.342 87 M HN 0.484 nan 8.290 nan 0.000 0.405 88 Y N 0.835 121.050 120.300 -0.142 0.000 2.352 88 Y HA -0.204 4.346 4.550 -0.000 0.000 0.292 88 Y C 2.375 178.224 175.900 -0.084 0.000 1.136 88 Y CA 1.330 59.369 58.100 -0.103 0.000 1.227 88 Y CB 0.102 38.509 38.460 -0.088 0.000 0.991 88 Y HN 0.359 nan 8.280 nan 0.000 0.545 89 Q N -0.627 119.122 119.800 -0.086 0.000 2.137 89 Q HA -0.105 4.235 4.340 -0.000 0.000 0.198 89 Q C 2.158 178.064 176.000 -0.156 0.000 0.960 89 Q CA 0.652 56.369 55.803 -0.144 0.000 0.847 89 Q CB 0.037 28.735 28.738 -0.066 0.000 0.915 89 Q HN 0.305 nan 8.270 nan 0.000 0.448 90 R N 1.202 121.629 120.500 -0.123 0.000 2.115 90 R HA -0.060 4.280 4.340 -0.000 0.000 0.230 90 R C 0.985 177.207 176.300 -0.130 0.000 1.111 90 R CA 0.663 56.699 56.100 -0.107 0.000 0.976 90 R CB -0.528 29.720 30.300 -0.087 0.000 0.870 90 R HN 0.156 nan 8.270 nan 0.000 0.445 91 R N 1.699 122.098 120.500 -0.168 0.000 2.605 91 R HA 0.056 4.396 4.340 -0.000 0.000 0.271 91 R C 0.213 176.386 176.300 -0.211 0.000 1.418 91 R CA 0.429 56.423 56.100 -0.178 0.000 1.102 91 R CB -0.191 30.011 30.300 -0.165 0.000 1.131 91 R HN -0.123 nan 8.270 nan 0.000 0.554 92 M N 2.205 121.761 119.600 -0.073 0.000 2.738 92 M HA 0.165 4.645 4.480 -0.000 0.000 0.295 92 M C -0.328 175.961 176.300 -0.017 0.000 1.266 92 M CA 0.226 55.501 55.300 -0.043 0.000 0.985 92 M CB -0.811 31.773 32.600 -0.027 0.000 1.365 92 M HN 0.756 nan 8.290 nan 0.000 0.492 93 N N 1.874 120.557 118.700 -0.029 0.000 2.722 93 N HA 0.234 4.974 4.740 -0.000 0.000 0.242 93 N C -2.893 172.606 175.510 -0.018 0.000 1.398 93 N CA -0.964 52.084 53.050 -0.002 0.000 0.755 93 N CB 2.111 40.589 38.487 -0.014 0.000 1.268 93 N HN -0.036 nan 8.380 nan 0.000 0.522 94 P HA 0.146 nan 4.420 nan 0.000 0.276 94 P C -0.639 176.664 177.300 0.005 0.000 1.252 94 P CA -0.373 62.692 63.100 -0.058 0.000 0.802 94 P CB 1.737 33.338 31.700 -0.166 0.000 1.035 95 L N 1.617 122.820 121.223 -0.033 0.000 2.255 95 L HA 0.261 4.601 4.340 -0.000 0.000 0.289 95 L C 0.803 177.693 176.870 0.033 0.000 1.046 95 L CA -0.563 54.288 54.840 0.019 0.000 0.816 95 L CB 0.369 42.422 42.059 -0.010 0.000 1.197 95 L HN 0.463 nan 8.230 nan 0.000 0.427 96 W N 5.797 127.085 121.300 -0.021 0.000 1.539 96 W HA 0.078 4.738 4.660 -0.000 0.000 0.502 96 W C -0.535 175.985 176.519 0.001 0.000 0.689 96 W CA 0.066 57.407 57.345 -0.007 0.000 2.088 96 W CB -0.106 29.355 29.460 0.002 0.000 1.686 96 W HN 0.659 nan 8.180 nan 0.000 0.211 97 N N 1.259 119.971 118.700 0.020 0.000 2.732 97 N HA 0.690 5.430 4.740 -0.000 0.000 0.259 97 N C -1.448 174.015 175.510 -0.077 0.000 1.402 97 N CA -0.803 52.266 53.050 0.031 0.000 0.829 97 N CB 1.494 39.998 38.487 0.028 0.000 1.495 97 N HN 0.010 nan 8.380 nan 0.000 0.511 98 A N 0.619 123.403 122.820 -0.059 0.000 2.374 98 A HA 0.806 5.126 4.320 -0.000 0.000 0.305 98 A C -1.293 176.202 177.584 -0.148 0.000 1.053 98 A CA -0.386 51.544 52.037 -0.179 0.000 0.726 98 A CB 0.438 19.459 19.000 0.035 0.000 1.229 98 A HN 0.591 nan 8.150 nan 0.000 0.431 99 I N 2.361 122.749 120.570 -0.302 0.000 2.647 99 I HA 0.491 4.661 4.170 -0.000 0.000 0.295 99 I C -0.925 175.169 176.117 -0.038 0.000 1.078 99 I CA -0.500 60.738 61.300 -0.103 0.000 1.048 99 I CB 2.266 40.227 38.000 -0.065 0.000 1.239 99 I HN 0.524 nan 8.210 nan 0.000 0.421 100 I N 5.635 126.259 120.570 0.090 0.000 2.465 100 I HA 0.408 4.578 4.170 -0.000 0.000 0.291 100 I C -0.868 175.339 176.117 0.151 0.000 1.014 100 I CA -0.902 60.478 61.300 0.134 0.000 1.093 100 I CB 2.308 40.393 38.000 0.142 0.000 1.267 100 I HN 0.133 nan 8.210 nan 0.000 0.431 101 V N 5.655 125.678 119.914 0.182 0.000 2.357 101 V HA 0.674 4.794 4.120 -0.000 0.000 0.284 101 V C 0.122 176.346 176.094 0.216 0.000 1.018 101 V CA -0.391 62.062 62.300 0.255 0.000 0.841 101 V CB 1.373 33.469 31.823 0.456 0.000 0.991 101 V HN 0.811 nan 8.190 nan 0.000 0.437 102 A N 3.851 126.782 122.820 0.185 0.000 2.342 102 A HA 1.042 5.362 4.320 -0.000 0.000 0.323 102 A C 0.159 177.844 177.584 0.170 0.000 1.125 102 A CA 0.099 52.226 52.037 0.149 0.000 0.785 102 A CB 1.839 20.894 19.000 0.092 0.000 1.221 102 A HN 1.310 nan 8.150 nan 0.000 0.463 103 G N -0.520 108.385 108.800 0.174 0.000 2.340 103 G HA2 0.575 4.535 3.960 -0.000 0.000 0.299 103 G HA3 0.575 4.535 3.960 -0.000 0.000 0.299 103 G C -1.471 173.480 174.900 0.085 0.000 1.291 103 G CA 0.163 45.328 45.100 0.108 0.000 0.841 103 G HN 1.230 nan 8.290 nan 0.000 0.500 104 V N 0.071 119.997 119.914 0.021 0.000 3.145 104 V HA 0.418 4.538 4.120 -0.000 0.000 0.311 104 V C 1.260 177.325 176.094 -0.048 0.000 1.238 104 V CA 0.082 62.379 62.300 -0.006 0.000 1.066 104 V CB 1.706 33.511 31.823 -0.029 0.000 1.144 104 V HN 1.449 nan 8.190 nan 0.000 0.465 105 N N 1.216 119.895 118.700 -0.036 0.000 2.048 105 N HA -0.287 4.453 4.740 -0.000 0.000 0.229 105 N C 1.003 176.502 175.510 -0.018 0.000 1.384 105 N CA 2.456 55.493 53.050 -0.021 0.000 0.812 105 N CB -1.155 37.323 38.487 -0.014 0.000 1.303 105 N HN 2.024 nan 8.380 nan 0.000 0.639 106 G N -2.249 106.536 108.800 -0.024 0.000 2.194 106 G HA2 -0.260 3.699 3.960 -0.000 0.000 0.236 106 G HA3 -0.260 3.699 3.960 -0.000 0.000 0.236 106 G C -0.498 174.387 174.900 -0.026 0.000 0.987 106 G CA 0.202 45.288 45.100 -0.023 0.000 0.635 106 G HN 0.617 nan 8.290 nan 0.000 0.520 107 D N 1.537 121.926 120.400 -0.018 0.000 2.389 107 D HA 0.489 5.129 4.640 -0.000 0.000 0.247 107 D C 0.943 177.241 176.300 -0.003 0.000 1.128 107 D CA 0.208 54.202 54.000 -0.010 0.000 0.884 107 D CB 0.744 41.549 40.800 0.009 0.000 1.194 107 D HN 0.445 nan 8.370 nan 0.000 0.441 108 Q N 0.751 120.534 119.800 -0.028 0.000 2.394 108 Q HA 0.463 4.803 4.340 -0.000 0.000 0.248 108 Q C -0.762 175.268 176.000 0.049 0.000 0.992 108 Q CA -0.025 55.756 55.803 -0.037 0.000 0.888 108 Q CB 0.707 29.374 28.738 -0.118 0.000 1.257 108 Q HN 0.444 nan 8.270 nan 0.000 0.462 109 F N 1.812 121.700 119.950 -0.104 0.000 2.557 109 F HA 0.619 5.146 4.527 -0.000 0.000 0.316 109 F C -1.957 173.780 175.800 -0.106 0.000 1.141 109 F CA -1.089 56.847 58.000 -0.106 0.000 0.922 109 F CB 1.198 40.137 39.000 -0.102 0.000 1.194 109 F HN 0.454 nan 8.300 nan 0.000 0.443 110 L N 6.901 127.672 121.223 -0.752 0.000 2.562 110 L HA 0.656 4.996 4.340 -0.000 0.000 0.266 110 L C -1.413 175.015 176.870 -0.736 0.000 0.949 110 L CA -0.193 54.348 54.840 -0.499 0.000 0.879 110 L CB 1.717 43.627 42.059 -0.249 0.000 1.278 110 L HN 0.802 nan 8.230 nan 0.000 0.404 111 R N 2.960 123.065 120.500 -0.659 0.000 2.692 111 R HA 0.490 4.830 4.340 -0.000 0.000 0.269 111 R C -2.176 173.937 176.300 -0.312 0.000 1.030 111 R CA -0.701 54.992 56.100 -0.678 0.000 0.882 111 R CB 1.675 31.179 30.300 -1.327 0.000 1.250 111 R HN 0.609 nan 8.270 nan 0.000 0.465 112 Y N 2.385 122.469 120.300 -0.359 0.000 2.485 112 Y HA 0.744 5.294 4.550 -0.000 0.000 0.345 112 Y C -1.670 174.181 175.900 -0.081 0.000 0.998 112 Y CA -0.673 57.304 58.100 -0.204 0.000 1.059 112 Y CB 2.098 40.304 38.460 -0.424 0.000 1.234 112 Y HN 0.376 nan 8.280 nan 0.000 0.461 113 V N 5.806 125.473 119.914 -0.411 0.000 3.048 113 V HA 0.571 4.691 4.120 -0.000 0.000 0.303 113 V C -1.896 173.764 176.094 -0.722 0.000 1.214 113 V CA -0.391 61.683 62.300 -0.377 0.000 0.984 113 V CB 1.969 33.684 31.823 -0.180 0.000 1.054 113 V HN 1.078 nan 8.190 nan 0.000 0.430 114 N N 3.966 122.366 118.700 -0.499 0.000 3.102 114 N HA 0.377 5.117 4.740 -0.000 0.000 0.299 114 N C 0.850 176.226 175.510 -0.223 0.000 1.482 114 N CA -0.324 52.492 53.050 -0.390 0.000 0.785 114 N CB 0.838 39.140 38.487 -0.308 0.000 1.680 114 N HN 0.874 nan 8.380 nan 0.000 0.594 115 L N -2.317 118.764 121.223 -0.237 0.000 2.468 115 L HA -0.019 4.321 4.340 -0.000 0.000 0.225 115 L C 0.394 177.140 176.870 -0.206 0.000 1.139 115 L CA 1.549 56.228 54.840 -0.269 0.000 0.792 115 L CB -0.560 41.196 42.059 -0.504 0.000 0.916 115 L HN 0.470 nan 8.230 nan 0.000 0.446 116 L N -0.060 121.088 121.223 -0.125 0.000 2.766 116 L HA 0.417 4.757 4.340 -0.000 0.000 0.242 116 L C 1.504 178.424 176.870 0.083 0.000 1.136 116 L CA 0.386 55.201 54.840 -0.041 0.000 0.933 116 L CB 0.230 42.280 42.059 -0.016 0.000 1.241 116 L HN 0.481 nan 8.230 nan 0.000 0.522 117 G N 0.637 109.460 108.800 0.038 0.000 2.141 117 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.242 117 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.242 117 G C 0.159 175.068 174.900 0.014 0.000 0.982 117 G CA -0.040 45.106 45.100 0.077 0.000 0.662 117 G HN 0.073 nan 8.290 nan 0.000 0.527 118 V N 1.861 121.801 119.914 0.043 0.000 2.530 118 V HA 0.662 4.782 4.120 -0.000 0.000 0.282 118 V C 0.914 177.052 176.094 0.074 0.000 1.048 118 V CA 0.799 63.160 62.300 0.102 0.000 0.997 118 V CB 1.322 33.273 31.823 0.214 0.000 0.987 118 V HN 0.919 nan 8.190 nan 0.000 0.477 119 T N 2.613 117.220 114.554 0.089 0.000 2.909 119 T HA 0.850 5.200 4.350 -0.000 0.000 0.299 119 T C -1.096 173.640 174.700 0.061 0.000 1.073 119 T CA -0.674 61.455 62.100 0.048 0.000 0.999 119 T CB 2.035 71.046 68.868 0.238 0.000 1.098 119 T HN 0.784 nan 8.240 nan 0.000 0.477 120 Y N -1.654 118.741 120.300 0.158 0.000 2.677 120 Y HA 0.826 5.376 4.550 -0.000 0.000 0.334 120 Y C -0.826 175.029 175.900 -0.075 0.000 1.196 120 Y CA -1.279 56.830 58.100 0.016 0.000 1.059 120 Y CB 0.976 39.424 38.460 -0.020 0.000 1.315 120 Y HN 0.868 nan 8.280 nan 0.000 0.455 121 S N 0.946 116.695 115.700 0.082 0.000 2.570 121 S HA 0.878 5.348 4.470 -0.000 0.000 0.286 121 S C -1.318 173.264 174.600 -0.031 0.000 1.099 121 S CA 0.050 58.209 58.200 -0.067 0.000 0.913 121 S CB 1.727 64.784 63.200 -0.237 0.000 1.085 121 S HN 1.220 nan 8.310 nan 0.000 0.480 122 S N 2.205 117.867 115.700 -0.063 0.000 2.587 122 S HA 0.579 5.049 4.470 -0.000 0.000 0.269 122 S C -2.568 171.992 174.600 -0.066 0.000 1.154 122 S CA -0.973 57.194 58.200 -0.055 0.000 0.824 122 S CB 1.299 64.475 63.200 -0.039 0.000 1.118 122 S HN 0.434 nan 8.310 nan 0.000 0.462 123 P HA 0.051 nan 4.420 nan 0.000 0.222 123 P C 0.105 177.390 177.300 -0.025 0.000 1.147 123 P CA 1.217 64.293 63.100 -0.040 0.000 0.790 123 P CB -0.003 31.682 31.700 -0.026 0.000 0.780 124 T N -3.278 111.262 114.554 -0.025 0.000 2.903 124 T HA 0.731 5.081 4.350 -0.000 0.000 0.299 124 T C -0.953 173.737 174.700 -0.016 0.000 1.093 124 T CA -0.856 61.237 62.100 -0.011 0.000 1.002 124 T CB 1.617 70.481 68.868 -0.007 0.000 1.127 124 T HN -0.226 nan 8.240 nan 0.000 0.488 125 L N 0.513 121.736 121.223 -0.001 0.000 2.545 125 L HA 0.820 5.160 4.340 -0.000 0.000 0.258 125 L C -0.887 175.998 176.870 0.025 0.000 0.942 125 L CA -1.099 53.746 54.840 0.008 0.000 0.855 125 L CB 2.147 44.223 42.059 0.029 0.000 1.374 125 L HN 1.185 nan 8.230 nan 0.000 0.411 126 A N 0.714 123.541 122.820 0.013 0.000 2.612 126 A HA 0.876 5.196 4.320 -0.000 0.000 0.293 126 A C -0.741 176.862 177.584 0.032 0.000 1.075 126 A CA -0.284 51.774 52.037 0.035 0.000 0.680 126 A CB 2.134 21.143 19.000 0.014 0.000 1.279 126 A HN 0.645 nan 8.150 nan 0.000 0.411 127 T N -1.311 113.297 114.554 0.090 0.000 2.942 127 T HA 0.796 5.146 4.350 -0.000 0.000 0.289 127 T C 0.932 175.659 174.700 0.046 0.000 1.044 127 T CA 0.615 62.787 62.100 0.120 0.000 1.023 127 T CB 1.102 70.104 68.868 0.224 0.000 1.123 127 T HN 2.720 nan 8.240 nan 0.000 0.512 128 G N 1.032 109.834 108.800 0.003 0.000 2.594 128 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.297 128 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.297 128 G C 0.423 175.243 174.900 -0.133 0.000 1.273 128 G CA 0.614 45.675 45.100 -0.064 0.000 0.974 128 G HN 0.778 nan 8.290 nan 0.000 0.552 129 F N 1.984 121.969 119.950 0.059 0.000 2.192 129 F HA -0.038 4.489 4.527 -0.000 0.000 0.301 129 F C 3.010 178.826 175.800 0.026 0.000 1.079 129 F CA 2.361 60.426 58.000 0.109 0.000 1.303 129 F CB -0.792 38.283 39.000 0.126 0.000 1.024 129 F HN 0.577 nan 8.300 nan 0.000 0.494 130 G N -0.711 108.194 108.800 0.174 0.000 2.462 130 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.220 130 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.220 130 G C 1.857 176.760 174.900 0.006 0.000 1.121 130 G CA 0.816 45.969 45.100 0.088 0.000 0.758 130 G HN 0.487 nan 8.290 nan 0.000 0.559 131 A N 0.305 123.054 122.820 -0.118 0.000 1.929 131 A HA 0.060 4.380 4.320 -0.000 0.000 0.216 131 A C 2.012 179.502 177.584 -0.157 0.000 1.176 131 A CA 1.650 53.562 52.037 -0.207 0.000 0.628 131 A CB -0.489 18.288 19.000 -0.372 0.000 0.816 131 A HN 0.548 nan 8.150 nan 0.000 0.444 132 H N -1.077 118.026 119.070 0.055 0.000 2.317 132 H HA 0.075 4.631 4.556 -0.000 0.000 0.304 132 H C 2.241 177.611 175.328 0.070 0.000 1.067 132 H CA 1.662 57.749 56.048 0.065 0.000 1.352 132 H CB -0.109 29.723 29.762 0.116 0.000 1.398 132 H HN 0.367 nan 8.280 nan 0.000 0.510 133 M N -0.036 119.697 119.600 0.221 0.000 2.257 133 M HA 0.088 4.568 4.480 -0.000 0.000 0.260 133 M C 2.761 179.106 176.300 0.075 0.000 1.102 133 M CA 0.968 56.349 55.300 0.135 0.000 1.169 133 M CB -0.185 32.495 32.600 0.134 0.000 1.323 133 M HN 0.295 nan 8.290 nan 0.000 0.447 134 A N 1.382 124.239 122.820 0.062 0.000 1.865 134 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 134 A C 1.869 179.464 177.584 0.019 0.000 1.191 134 A CA 2.166 54.222 52.037 0.031 0.000 0.623 134 A CB -1.070 17.945 19.000 0.025 0.000 0.826 134 A HN 0.472 nan 8.150 nan 0.000 0.444 135 N N 0.190 118.896 118.700 0.010 0.000 2.091 135 N HA -0.130 4.610 4.740 -0.000 0.000 0.193 135 N C -0.790 174.721 175.510 0.001 0.000 1.021 135 N CA 2.052 55.099 53.050 -0.005 0.000 0.862 135 N CB -1.594 36.876 38.487 -0.028 0.000 1.018 135 N HN 0.352 nan 8.380 nan 0.000 0.429 136 P HA -0.058 nan 4.420 nan 0.000 0.217 136 P C 1.539 178.844 177.300 0.008 0.000 1.150 136 P CA 0.834 63.940 63.100 0.011 0.000 0.832 136 P CB 0.103 31.817 31.700 0.022 0.000 0.787 137 L N -1.422 119.808 121.223 0.012 0.000 1.993 137 L HA -0.110 4.230 4.340 -0.000 0.000 0.206 137 L C 2.420 179.294 176.870 0.007 0.000 1.074 137 L CA 1.355 56.201 54.840 0.009 0.000 0.746 137 L CB -1.253 40.813 42.059 0.011 0.000 0.896 137 L HN -0.077 nan 8.230 nan 0.000 0.435 138 L N -0.326 120.902 121.223 0.008 0.000 2.189 138 L HA -0.222 4.118 4.340 -0.000 0.000 0.214 138 L C 2.661 179.535 176.870 0.006 0.000 1.097 138 L CA 1.243 56.089 54.840 0.009 0.000 0.764 138 L CB -0.559 41.507 42.059 0.012 0.000 0.900 138 L HN 0.267 nan 8.230 nan 0.000 0.436 139 R N 0.157 120.657 120.500 0.001 0.000 2.236 139 R HA -0.039 4.301 4.340 -0.000 0.000 0.208 139 R C 1.088 177.387 176.300 -0.002 0.000 1.036 139 R CA 0.371 56.469 56.100 -0.004 0.000 1.001 139 R CB -0.011 30.282 30.300 -0.011 0.000 0.896 139 R HN 0.232 nan 8.270 nan 0.000 0.464 140 K N 1.256 121.656 120.400 0.000 0.000 3.358 140 K HA 0.087 4.407 4.320 -0.000 0.000 0.297 140 K C -0.251 176.350 176.600 0.002 0.000 1.064 140 K CA 0.317 56.604 56.287 -0.000 0.000 1.144 140 K CB -0.189 32.311 32.500 -0.000 0.000 1.289 140 K HN 0.142 nan 8.250 nan 0.000 0.372 145 K N 0.899 121.320 120.400 0.036 0.000 2.404 145 K HA 0.240 4.560 4.320 -0.000 0.000 0.194 145 K C -0.011 176.611 176.600 0.037 0.000 1.023 145 K CA 0.526 56.831 56.287 0.031 0.000 1.094 145 K CB 0.607 33.119 32.500 0.020 0.000 0.841 145 K HN 0.153 nan 8.250 nan 0.000 0.523 146 T N 1.744 116.333 114.554 0.059 0.000 2.795 146 T HA 0.152 4.502 4.350 -0.000 0.000 0.282 146 T C 0.157 174.897 174.700 0.066 0.000 0.980 146 T CA -0.659 61.477 62.100 0.061 0.000 1.012 146 T CB 1.635 70.552 68.868 0.082 0.000 0.936 146 T HN 0.183 nan 8.240 nan 0.000 0.457 147 T N -0.409 114.143 114.554 -0.005 0.000 2.934 147 T HA 0.361 4.711 4.350 -0.000 0.000 0.283 147 T C 1.647 176.198 174.700 -0.248 0.000 1.005 147 T CA -0.885 61.173 62.100 -0.071 0.000 1.041 147 T CB 0.825 69.659 68.868 -0.057 0.000 1.042 147 T HN 0.199 nan 8.240 nan 0.000 0.505 148 V N 2.011 121.667 119.914 -0.431 0.000 2.324 148 V HA -0.225 3.895 4.120 -0.000 0.000 0.250 148 V C 2.859 178.748 176.094 -0.341 0.000 1.060 148 V CA 1.993 63.885 62.300 -0.679 0.000 1.042 148 V CB -1.396 30.150 31.823 -0.461 0.000 0.650 148 V HN 0.829 nan 8.190 nan 0.000 0.450 149 Q N 0.092 119.775 119.800 -0.196 0.000 2.050 149 Q HA -0.129 4.211 4.340 -0.000 0.000 0.202 149 Q C 2.289 178.232 176.000 -0.095 0.000 0.980 149 Q CA 1.973 57.707 55.803 -0.115 0.000 0.840 149 Q CB -0.882 27.813 28.738 -0.073 0.000 0.898 149 Q HN 0.536 nan 8.270 nan 0.000 0.424 150 V N 0.877 120.738 119.914 -0.090 0.000 2.233 150 V HA -0.347 3.773 4.120 -0.000 0.000 0.247 150 V C 2.191 178.250 176.094 -0.058 0.000 1.050 150 V CA 2.001 64.267 62.300 -0.056 0.000 1.010 150 V CB -1.336 30.464 31.823 -0.038 0.000 0.637 150 V HN 0.481 nan 8.190 nan 0.000 0.444 151 A N -0.577 122.188 122.820 -0.093 0.000 1.873 151 A HA -0.332 3.988 4.320 -0.000 0.000 0.218 151 A C 2.306 179.858 177.584 -0.052 0.000 1.193 151 A CA 2.335 54.333 52.037 -0.066 0.000 0.629 151 A CB -0.691 18.245 19.000 -0.107 0.000 0.826 151 A HN 0.647 nan 8.150 nan 0.000 0.447 152 E N -0.522 119.623 120.200 -0.093 0.000 2.110 152 E HA -0.248 4.102 4.350 -0.000 0.000 0.193 152 E C 2.031 178.626 176.600 -0.009 0.000 0.988 152 E CA 1.271 57.646 56.400 -0.042 0.000 0.804 152 E CB -0.135 29.529 29.700 -0.061 0.000 0.745 152 E HN 0.784 nan 8.360 nan 0.000 0.458 153 E N 0.148 120.335 120.200 -0.021 0.000 2.038 153 E HA -0.250 4.100 4.350 -0.000 0.000 0.195 153 E C 1.963 178.564 176.600 0.002 0.000 1.000 153 E CA 1.245 57.642 56.400 -0.005 0.000 0.803 153 E CB -0.213 29.480 29.700 -0.012 0.000 0.750 153 E HN 0.303 nan 8.360 nan 0.000 0.448 154 A N 1.655 124.473 122.820 -0.003 0.000 1.859 154 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 154 A C 2.200 179.785 177.584 0.002 0.000 1.198 154 A CA 1.886 53.923 52.037 0.002 0.000 0.629 154 A CB -0.812 18.191 19.000 0.005 0.000 0.830 154 A HN 0.407 nan 8.150 nan 0.000 0.446 155 I N 0.092 120.670 120.570 0.012 0.000 2.194 155 I HA -0.225 3.945 4.170 -0.000 0.000 0.246 155 I C 2.465 178.580 176.117 -0.003 0.000 1.093 155 I CA 1.523 62.833 61.300 0.017 0.000 1.355 155 I CB -1.488 36.540 38.000 0.047 0.000 1.046 155 I HN 0.169 nan 8.210 nan 0.000 0.413 156 V N 0.936 120.866 119.914 0.027 0.000 2.548 156 V HA -0.226 3.894 4.120 -0.000 0.000 0.249 156 V C 2.294 178.356 176.094 -0.054 0.000 1.055 156 V CA 1.813 64.127 62.300 0.023 0.000 1.065 156 V CB -1.018 30.875 31.823 0.117 0.000 0.681 156 V HN 0.523 nan 8.190 nan 0.000 0.462 157 N N 0.655 119.337 118.700 -0.030 0.000 2.080 157 N HA -0.182 4.558 4.740 -0.000 0.000 0.189 157 N C 1.992 177.465 175.510 -0.063 0.000 1.036 157 N CA 1.359 54.388 53.050 -0.036 0.000 0.846 157 N CB -0.122 38.360 38.487 -0.008 0.000 1.015 157 N HN 0.411 nan 8.380 nan 0.000 0.423 158 A N 1.515 124.304 122.820 -0.051 0.000 1.917 158 A HA -0.189 4.131 4.320 -0.000 0.000 0.219 158 A C 2.226 179.749 177.584 -0.101 0.000 1.182 158 A CA 1.461 53.469 52.037 -0.048 0.000 0.633 158 A CB -0.510 18.473 19.000 -0.029 0.000 0.819 158 A HN 0.380 nan 8.150 nan 0.000 0.448 159 M N -1.049 118.440 119.600 -0.185 0.000 2.117 159 M HA -0.112 4.368 4.480 -0.000 0.000 0.262 159 M C 2.218 178.348 176.300 -0.285 0.000 1.065 159 M CA 1.858 56.958 55.300 -0.332 0.000 1.114 159 M CB -1.219 30.940 32.600 -0.735 0.000 1.361 159 M HN 0.623 nan 8.290 nan 0.000 0.408 160 R N 0.253 120.606 120.500 -0.244 0.000 2.070 160 R HA -0.117 4.223 4.340 -0.000 0.000 0.233 160 R C 2.086 178.199 176.300 -0.311 0.000 1.137 160 R CA 1.629 57.568 56.100 -0.269 0.000 0.945 160 R CB -0.279 29.877 30.300 -0.241 0.000 0.845 160 R HN 0.172 nan 8.270 nan 0.000 0.430 161 V N 2.037 121.859 119.914 -0.154 0.000 2.231 161 V HA -0.338 3.782 4.120 -0.000 0.000 0.250 161 V C 2.491 178.579 176.094 -0.010 0.000 1.058 161 V CA 2.287 64.580 62.300 -0.011 0.000 1.022 161 V CB -0.632 31.208 31.823 0.028 0.000 0.640 161 V HN 0.385 nan 8.190 nan 0.000 0.445 162 L N -1.287 119.918 121.223 -0.030 0.000 2.137 162 L HA -0.266 4.074 4.340 -0.000 0.000 0.213 162 L C 2.507 179.387 176.870 0.016 0.000 1.085 162 L CA 2.046 56.877 54.840 -0.015 0.000 0.760 162 L CB -0.832 41.225 42.059 -0.004 0.000 0.893 162 L HN 0.438 nan 8.230 nan 0.000 0.434 163 Y N -0.526 119.686 120.300 -0.146 0.000 2.293 163 Y HA -0.230 4.320 4.550 -0.000 0.000 0.291 163 Y C 2.348 178.263 175.900 0.025 0.000 1.137 163 Y CA 0.971 59.014 58.100 -0.094 0.000 1.202 163 Y CB -0.289 38.081 38.460 -0.150 0.000 0.990 163 Y HN 0.047 nan 8.280 nan 0.000 0.537 164 Y N 0.108 120.350 120.300 -0.096 0.000 2.184 164 Y HA -0.081 4.469 4.550 -0.000 0.000 0.290 164 Y C 2.262 178.057 175.900 -0.175 0.000 1.129 164 Y CA 1.475 59.464 58.100 -0.185 0.000 1.144 164 Y CB -0.309 38.039 38.460 -0.186 0.000 0.995 164 Y HN -0.032 nan 8.280 nan 0.000 0.513 165 R N -0.307 120.203 120.500 0.017 0.000 2.290 165 R HA 0.087 4.427 4.340 -0.000 0.000 0.197 165 R C -0.321 175.795 176.300 -0.306 0.000 0.913 165 R CA 0.210 56.240 56.100 -0.116 0.000 1.040 165 R CB -0.414 29.825 30.300 -0.103 0.000 0.992 165 R HN 0.165 nan 8.270 nan 0.000 0.500 166 D N 0.549 120.756 120.400 -0.322 0.000 2.359 166 D HA 0.291 4.931 4.640 -0.000 0.000 0.230 166 D C 0.673 176.866 176.300 -0.177 0.000 1.118 166 D CA -0.266 53.445 54.000 -0.482 0.000 0.844 166 D CB 1.625 42.224 40.800 -0.336 0.000 1.059 166 D HN 0.041 nan 8.370 nan 0.000 0.493 167 A N 5.002 127.741 122.820 -0.135 0.000 2.121 167 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 167 A C 1.605 179.220 177.584 0.051 0.000 1.154 167 A CA 0.828 52.854 52.037 -0.018 0.000 0.679 167 A CB 0.010 19.016 19.000 0.009 0.000 0.795 167 A HN 0.433 nan 8.150 nan 0.000 0.458 168 R N 0.475 121.026 120.500 0.086 0.000 2.427 168 R HA 0.135 4.474 4.340 -0.000 0.000 0.262 168 R C 0.410 176.800 176.300 0.150 0.000 0.943 168 R CA 0.613 56.793 56.100 0.134 0.000 1.081 168 R CB -0.584 29.824 30.300 0.181 0.000 1.166 168 R HN 0.617 nan 8.270 nan 0.000 0.534 169 S N -0.846 114.947 115.700 0.155 0.000 2.693 169 S HA 0.548 5.018 4.470 -0.000 0.000 0.276 169 S C 0.245 174.994 174.600 0.248 0.000 1.192 169 S CA -0.538 57.776 58.200 0.190 0.000 0.994 169 S CB 2.272 65.599 63.200 0.210 0.000 1.012 169 S HN 0.043 nan 8.310 nan 0.000 0.550 170 S N -1.223 114.568 115.700 0.152 0.000 2.667 170 S HA 0.484 4.954 4.470 -0.000 0.000 0.292 170 S C 0.594 175.009 174.600 -0.309 0.000 1.126 170 S CA -0.911 57.310 58.200 0.035 0.000 0.881 170 S CB 1.732 64.957 63.200 0.043 0.000 1.132 170 S HN 0.814 nan 8.310 nan 0.000 0.492 171 R N 0.806 120.970 120.500 -0.560 0.000 2.127 171 R HA 0.141 4.481 4.340 -0.000 0.000 0.217 171 R C -0.265 175.935 176.300 -0.167 0.000 1.074 171 R CA 0.653 56.318 56.100 -0.726 0.000 0.991 171 R CB -0.261 29.634 30.300 -0.676 0.000 0.895 171 R HN 0.686 nan 8.270 nan 0.000 0.450 172 N N 0.294 118.970 118.700 -0.040 0.000 2.514 172 N HA 0.226 4.966 4.740 -0.000 0.000 0.277 172 N C -0.782 174.863 175.510 0.224 0.000 1.126 172 N CA -0.233 52.866 53.050 0.083 0.000 0.978 172 N CB 0.857 39.362 38.487 0.029 0.000 1.106 172 N HN 0.097 nan 8.380 nan 0.000 0.461 173 F N -1.884 118.029 119.950 -0.061 0.000 2.754 173 F HA 0.760 5.287 4.527 -0.000 0.000 0.320 173 F C -1.091 174.676 175.800 -0.055 0.000 1.156 173 F CA -1.136 56.837 58.000 -0.045 0.000 0.950 173 F CB 1.266 40.236 39.000 -0.051 0.000 1.388 173 F HN 0.185 nan 8.300 nan 0.000 0.485 174 S N 1.580 117.293 115.700 0.021 0.000 2.521 174 S HA 0.746 5.216 4.470 -0.000 0.000 0.295 174 S C -1.421 173.071 174.600 -0.181 0.000 1.098 174 S CA -0.659 57.411 58.200 -0.217 0.000 0.999 174 S CB 1.815 64.927 63.200 -0.147 0.000 1.034 174 S HN 0.791 nan 8.310 nan 0.000 0.483 175 L N 2.167 123.174 121.223 -0.359 0.000 2.370 175 L HA 0.941 5.281 4.340 -0.000 0.000 0.266 175 L C -1.132 175.514 176.870 -0.373 0.000 1.002 175 L CA -0.461 54.252 54.840 -0.212 0.000 0.818 175 L CB 1.697 43.696 42.059 -0.100 0.000 1.325 175 L HN 0.832 nan 8.230 nan 0.000 0.418 176 A N 4.804 127.499 122.820 -0.209 0.000 2.488 176 A HA 0.782 5.102 4.320 -0.000 0.000 0.298 176 A C -1.495 176.100 177.584 0.018 0.000 1.044 176 A CA -0.433 51.516 52.037 -0.147 0.000 0.693 176 A CB 1.327 20.243 19.000 -0.141 0.000 1.272 176 A HN 0.584 nan 8.150 nan 0.000 0.402 177 I N 1.343 121.953 120.570 0.067 0.000 2.569 177 I HA 0.552 4.722 4.170 -0.000 0.000 0.296 177 I C -1.047 175.154 176.117 0.140 0.000 1.028 177 I CA -0.614 60.768 61.300 0.138 0.000 1.082 177 I CB 2.180 40.262 38.000 0.137 0.000 1.264 177 I HN 0.482 nan 8.210 nan 0.000 0.429 178 I N 4.035 124.690 120.570 0.143 0.000 2.493 178 I HA 0.242 4.412 4.170 -0.000 0.000 0.279 178 I C -0.953 175.204 176.117 0.066 0.000 1.045 178 I CA -0.042 61.313 61.300 0.093 0.000 1.106 178 I CB 1.426 39.467 38.000 0.067 0.000 1.216 178 I HN 0.495 nan 8.210 nan 0.000 0.459 179 D N 4.097 124.556 120.400 0.099 0.000 2.168 179 D HA 0.244 4.884 4.640 -0.000 0.000 0.246 179 D C 0.953 177.278 176.300 0.042 0.000 1.050 179 D CA -0.698 53.360 54.000 0.096 0.000 0.857 179 D CB 1.299 42.209 40.800 0.183 0.000 1.169 179 D HN 0.488 nan 8.370 nan 0.000 0.453 180 K N 1.953 122.360 120.400 0.012 0.000 2.687 180 K HA -0.014 4.306 4.320 -0.000 0.000 0.197 180 K C 0.053 176.665 176.600 0.019 0.000 1.018 180 K CA -0.029 56.261 56.287 0.004 0.000 1.035 180 K CB -0.985 31.507 32.500 -0.013 0.000 0.834 180 K HN 0.435 nan 8.250 nan 0.000 0.496 184 L N 1.717 122.977 121.223 0.062 0.000 2.257 184 L HA 0.748 5.088 4.340 -0.000 0.000 0.290 184 L C -0.565 176.369 176.870 0.106 0.000 1.044 184 L CA -0.207 54.687 54.840 0.089 0.000 0.810 184 L CB 1.429 43.542 42.059 0.089 0.000 1.193 184 L HN 0.449 nan 8.230 nan 0.000 0.425 185 T N 5.289 119.914 114.554 0.119 0.000 2.779 185 T HA 0.423 4.773 4.350 -0.000 0.000 0.280 185 T C -0.993 173.806 174.700 0.164 0.000 0.987 185 T CA -0.072 62.097 62.100 0.116 0.000 0.966 185 T CB 0.885 69.796 68.868 0.071 0.000 0.933 185 T HN 0.407 nan 8.240 nan 0.000 0.442 186 F N 3.597 123.553 119.950 0.011 0.000 2.496 186 F HA 0.479 5.006 4.527 -0.000 0.000 0.341 186 F C -0.376 175.416 175.800 -0.013 0.000 1.134 186 F CA -0.959 57.045 58.000 0.007 0.000 0.968 186 F CB 1.019 40.024 39.000 0.009 0.000 1.205 186 F HN 0.323 nan 8.300 nan 0.000 0.436 187 K N 6.010 126.277 120.400 -0.222 0.000 2.185 187 K HA 0.427 4.747 4.320 -0.000 0.000 0.269 187 K C -0.742 175.721 176.600 -0.228 0.000 0.987 187 K CA -0.921 55.277 56.287 -0.148 0.000 0.865 187 K CB 2.141 34.537 32.500 -0.173 0.000 1.090 187 K HN 0.533 nan 8.250 nan 0.000 0.450 188 K N 1.674 122.041 120.400 -0.055 0.000 2.208 188 K HA 0.219 4.539 4.320 -0.000 0.000 0.247 188 K C -0.588 175.953 176.600 -0.100 0.000 0.953 188 K CA -0.656 55.609 56.287 -0.036 0.000 0.837 188 K CB 1.127 33.703 32.500 0.125 0.000 1.131 188 K HN 0.621 nan 8.250 nan 0.000 0.431 189 N N 0.582 119.207 118.700 -0.124 0.000 2.815 189 N HA -0.187 4.553 4.740 -0.000 0.000 0.248 189 N C -1.268 174.119 175.510 -0.206 0.000 1.110 189 N CA 0.192 53.166 53.050 -0.127 0.000 0.699 189 N CB -1.161 37.289 38.487 -0.062 0.000 1.040 189 N HN 0.256 nan 8.380 nan 0.000 0.555 190 L N 0.437 121.412 121.223 -0.415 0.000 2.456 190 L HA 0.430 4.770 4.340 -0.000 0.000 0.257 190 L C 0.771 177.439 176.870 -0.336 0.000 1.162 190 L CA 0.624 55.136 54.840 -0.547 0.000 0.808 190 L CB 0.664 42.007 42.059 -1.194 0.000 1.136 190 L HN 0.186 nan 8.230 nan 0.000 0.466 191 Q N -0.200 119.559 119.800 -0.068 0.000 2.421 191 Q HA 0.483 4.823 4.340 -0.000 0.000 0.280 191 Q C -1.525 174.619 176.000 0.240 0.000 1.085 191 Q CA -0.947 54.930 55.803 0.123 0.000 0.807 191 Q CB 2.777 31.532 28.738 0.028 0.000 1.405 191 Q HN 0.271 nan 8.270 nan 0.000 0.419 192 V N 2.735 122.734 119.914 0.143 0.000 2.508 192 V HA 0.168 4.288 4.120 -0.000 0.000 0.281 192 V C 0.148 176.281 176.094 0.065 0.000 1.041 192 V CA 0.348 62.682 62.300 0.057 0.000 1.016 192 V CB 0.829 32.605 31.823 -0.080 0.000 0.984 192 V HN 0.627 nan 8.190 nan 0.000 0.478 193 E N 3.086 123.329 120.200 0.071 0.000 2.440 193 E HA 0.452 4.802 4.350 -0.000 0.000 0.263 193 E C -0.180 176.469 176.600 0.082 0.000 0.938 193 E CA -0.978 55.471 56.400 0.080 0.000 0.831 193 E CB 0.995 30.735 29.700 0.067 0.000 1.456 193 E HN 0.566 nan 8.360 nan 0.000 0.427 194 N N -0.072 118.684 118.700 0.094 0.000 2.754 194 N HA -0.165 4.574 4.740 -0.000 0.000 0.248 194 N C -0.673 174.920 175.510 0.139 0.000 1.093 194 N CA 0.728 53.837 53.050 0.098 0.000 0.699 194 N CB -1.420 37.111 38.487 0.073 0.000 1.016 194 N HN 0.417 nan 8.380 nan 0.000 0.552 195 M N 0.374 120.091 119.600 0.194 0.000 2.185 195 M HA 0.127 4.607 4.480 -0.000 0.000 0.357 195 M C 0.755 177.223 176.300 0.280 0.000 1.260 195 M CA 0.264 55.742 55.300 0.296 0.000 1.124 195 M CB 0.975 33.852 32.600 0.462 0.000 1.600 195 M HN -0.161 nan 8.290 nan 0.000 0.467 196 K N 3.035 123.557 120.400 0.203 0.000 2.266 196 K HA 0.133 4.453 4.320 -0.000 0.000 0.274 196 K C -0.575 175.924 176.600 -0.169 0.000 1.090 196 K CA 0.188 56.535 56.287 0.100 0.000 0.925 196 K CB 0.750 33.331 32.500 0.135 0.000 1.225 196 K HN 0.768 nan 8.250 nan 0.000 0.458 197 W N 0.415 121.642 121.300 -0.122 0.000 2.592 197 W HA 0.019 4.679 4.660 -0.000 0.000 0.306 197 W C 1.395 177.630 176.519 -0.473 0.000 0.991 197 W CA -0.267 56.836 57.345 -0.403 0.000 1.430 197 W CB 0.526 29.873 29.460 -0.189 0.000 1.017 197 W HN 0.633 nan 8.180 nan 0.000 0.557 198 D N 1.197 121.589 120.400 -0.013 0.000 2.133 198 D HA -0.284 4.356 4.640 -0.000 0.000 0.195 198 D C 1.928 178.208 176.300 -0.032 0.000 0.997 198 D CA 2.152 56.154 54.000 0.003 0.000 0.840 198 D CB -0.281 40.561 40.800 0.071 0.000 0.947 198 D HN 0.218 nan 8.370 nan 0.000 0.452 199 F N -0.570 119.408 119.950 0.046 0.000 2.373 199 F HA 0.044 4.571 4.527 -0.000 0.000 0.300 199 F C 1.962 177.780 175.800 0.030 0.000 1.080 199 F CA 0.616 58.626 58.000 0.016 0.000 1.417 199 F CB -0.782 38.201 39.000 -0.029 0.000 1.070 199 F HN -0.023 nan 8.300 nan 0.000 0.546 200 A N 2.115 124.721 122.820 -0.355 0.000 2.070 200 A HA -0.210 4.110 4.320 -0.000 0.000 0.220 200 A C 2.405 179.997 177.584 0.013 0.000 1.159 200 A CA 1.671 53.631 52.037 -0.129 0.000 0.656 200 A CB -0.823 18.094 19.000 -0.138 0.000 0.800 200 A HN 0.698 nan 8.150 nan 0.000 0.453 201 K N -0.555 119.855 120.400 0.016 0.000 2.211 201 K HA -0.121 4.199 4.320 -0.000 0.000 0.203 201 K C 0.015 176.641 176.600 0.044 0.000 1.050 201 K CA 1.510 57.813 56.287 0.027 0.000 0.945 201 K CB -0.200 32.313 32.500 0.022 0.000 0.732 201 K HN 0.265 nan 8.250 nan 0.000 0.451 202 D N 0.933 121.375 120.400 0.071 0.000 2.325 202 D HA 0.163 4.803 4.640 -0.000 0.000 0.225 202 D C 0.034 176.371 176.300 0.062 0.000 1.096 202 D CA 0.249 54.286 54.000 0.063 0.000 0.844 202 D CB 0.193 41.035 40.800 0.070 0.000 0.925 202 D HN 0.283 nan 8.370 nan 0.000 0.513 203 I N 2.096 122.707 120.570 0.069 0.000 2.378 203 I HA 0.200 4.370 4.170 -0.000 0.000 0.291 203 I C -0.133 176.010 176.117 0.043 0.000 0.992 203 I CA -0.699 60.640 61.300 0.065 0.000 1.154 203 I CB 1.285 39.343 38.000 0.097 0.000 1.315 203 I HN -0.272 nan 8.210 nan 0.000 0.448 204 K N 5.176 125.592 120.400 0.027 0.000 2.535 204 K HA 0.733 5.053 4.320 -0.000 0.000 0.251 204 K C -0.298 176.292 176.600 -0.017 0.000 0.942 204 K CA -0.398 55.894 56.287 0.009 0.000 0.798 204 K CB 1.553 34.050 32.500 -0.005 0.000 1.267 204 K HN 0.781 nan 8.250 nan 0.000 0.434 205 G N 2.408 111.197 108.800 -0.019 0.000 2.645 205 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.239 205 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.239 205 G C -0.504 174.399 174.900 0.006 0.000 1.331 205 G CA 0.339 45.367 45.100 -0.120 0.000 0.890 205 G HN 1.152 nan 8.290 nan 0.000 0.572 206 Y N -1.796 118.509 120.300 0.008 0.000 2.712 206 Y HA 0.624 5.174 4.550 -0.000 0.000 0.250 206 Y C 1.164 177.067 175.900 0.004 0.000 1.101 206 Y CA 0.188 58.292 58.100 0.007 0.000 1.118 206 Y CB 0.007 38.470 38.460 0.006 0.000 1.203 206 Y HN 1.914 nan 8.280 nan 0.000 0.587 207 G N 0.773 109.539 108.800 -0.056 0.000 2.191 207 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.090 207 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.090 207 G C 0.960 175.811 174.900 -0.081 0.000 1.980 207 G CA 0.207 45.288 45.100 -0.031 0.000 1.116 207 G HN 0.398 nan 8.290 nan 0.000 0.313 208 T N -0.166 114.314 114.554 -0.123 0.000 3.067 208 T HA 0.244 4.594 4.350 -0.000 0.000 0.261 208 T C 1.130 175.755 174.700 -0.125 0.000 1.110 208 T CA 1.396 63.435 62.100 -0.102 0.000 1.113 208 T CB 0.143 68.964 68.868 -0.079 0.000 0.917 208 T HN 0.538 nan 8.240 nan 0.000 0.499 209 Q N 1.131 120.813 119.800 -0.196 0.000 2.330 209 Q HA 0.110 4.450 4.340 -0.000 0.000 0.279 209 Q C 0.863 176.806 176.000 -0.096 0.000 1.024 209 Q CA 0.172 55.878 55.803 -0.162 0.000 0.900 209 Q CB 0.666 29.271 28.738 -0.221 0.000 1.221 209 Q HN 0.355 nan 8.270 nan 0.000 0.396 210 K N 3.508 123.867 120.400 -0.067 0.000 2.141 210 K HA 0.122 4.442 4.320 -0.000 0.000 0.202 210 K C 0.809 177.389 176.600 -0.033 0.000 1.045 210 K CA 0.781 57.042 56.287 -0.043 0.000 0.971 210 K CB 0.247 32.727 32.500 -0.033 0.000 0.795 210 K HN 0.671 nan 8.250 nan 0.000 0.459 211 I N 0.000 120.550 120.570 -0.033 0.000 2.984 211 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 211 I CA 0.000 61.287 61.300 -0.022 0.000 1.566 211 I CB 0.000 37.990 38.000 -0.016 0.000 1.214 211 I HN 0.000 nan 8.210 nan 0.000 0.494