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 3nav_1_A DATA FIRST_RESID 0 DATA SEQUENCE AMNRYQALFQ RLSAAQQGAF VPFVTIGDPN PEQSLAIMQT LIDAGADALE DATA SEQUENCE LGMPFSDPLA DGPTIQGANL RALAAKTTPD ICFELIAQIR ARNPETPIGL DATA SEQUENCE LMYANLVYAR GIDDFYQRCQ KAGVDSVLIA DVPTNESQPF VAAAEKFGIQ DATA SEQUENCE PIFIAPPTAS DETLRAVAQL GKGYTYLLSR AXXXXXXXXA NMPVHALLER DATA SEQUENCE LQQFDAPPAL LGFGISEPAQ VKQAIEAGAA GAISGSAVVK IIETHLDNPA DATA SEQUENCE KQLTELANFT QAMKKATKI 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.605 177.584 0.034 0.000 1.274 0 A CA 0.000 52.053 52.037 0.027 0.000 0.836 0 A CB 0.000 19.012 19.000 0.020 0.000 0.831 1 M N 2.110 121.731 119.600 0.035 0.000 2.239 1 M HA 0.117 4.596 4.480 -0.001 0.000 0.348 1 M C 0.812 177.138 176.300 0.044 0.000 1.239 1 M CA -0.009 55.319 55.300 0.046 0.000 1.114 1 M CB 0.179 32.805 32.600 0.043 0.000 1.641 1 M HN 0.902 nan 8.290 nan 0.000 0.453 2 N N 2.942 121.683 118.700 0.067 0.000 2.347 2 N HA 0.118 4.857 4.740 -0.001 0.000 0.253 2 N C 0.354 175.883 175.510 0.031 0.000 1.274 2 N CA -0.045 53.046 53.050 0.069 0.000 0.941 2 N CB 0.546 39.107 38.487 0.124 0.000 1.200 2 N HN 0.514 nan 8.380 nan 0.000 0.514 3 R N -0.989 119.489 120.500 -0.037 0.000 2.115 3 R HA -0.096 4.243 4.340 -0.001 0.000 0.230 3 R C 1.143 177.298 176.300 -0.241 0.000 1.111 3 R CA 1.340 57.337 56.100 -0.171 0.000 0.976 3 R CB -0.448 29.681 30.300 -0.284 0.000 0.870 3 R HN 0.614 nan 8.270 nan 0.000 0.445 4 Y N 0.734 120.985 120.300 -0.081 0.000 2.286 4 Y HA -0.105 4.444 4.550 -0.002 0.000 0.293 4 Y C 2.469 178.246 175.900 -0.205 0.000 1.124 4 Y CA 0.979 58.938 58.100 -0.234 0.000 1.178 4 Y CB -0.168 38.289 38.460 -0.006 0.000 1.010 4 Y HN 0.045 nan 8.280 nan 0.000 0.536 5 Q N -0.128 119.776 119.800 0.175 0.000 2.050 5 Q HA -0.204 4.135 4.340 -0.001 0.000 0.202 5 Q C 2.582 178.647 176.000 0.109 0.000 0.980 5 Q CA 1.546 57.467 55.803 0.197 0.000 0.840 5 Q CB -0.406 28.427 28.738 0.159 0.000 0.898 5 Q HN 0.516 nan 8.270 nan 0.000 0.424 6 A N 0.875 123.713 122.820 0.030 0.000 1.877 6 A HA -0.189 4.131 4.320 -0.001 0.000 0.216 6 A C 2.070 179.632 177.584 -0.036 0.000 1.186 6 A CA 1.254 53.291 52.037 -0.000 0.000 0.620 6 A CB -0.734 18.252 19.000 -0.024 0.000 0.822 6 A HN 0.349 nan 8.150 nan 0.000 0.443 7 L N -1.120 120.015 121.223 -0.146 0.000 1.990 7 L HA -0.157 4.183 4.340 -0.001 0.000 0.213 7 L C 2.205 179.020 176.870 -0.093 0.000 1.072 7 L CA 2.201 56.918 54.840 -0.205 0.000 0.755 7 L CB -0.871 40.931 42.059 -0.428 0.000 0.889 7 L HN 0.349 nan 8.230 nan 0.000 0.432 8 F N -0.224 119.775 119.950 0.081 0.000 2.171 8 F HA -0.181 4.344 4.527 -0.004 0.000 0.300 8 F C 2.738 178.568 175.800 0.050 0.000 1.090 8 F CA 1.584 59.626 58.000 0.070 0.000 1.293 8 F CB -1.070 37.983 39.000 0.088 0.000 1.013 8 F HN 0.343 nan 8.300 nan 0.000 0.486 9 Q N 0.556 120.476 119.800 0.200 0.000 2.123 9 Q HA -0.188 4.151 4.340 -0.001 0.000 0.199 9 Q C 2.493 178.545 176.000 0.087 0.000 0.966 9 Q CA 1.225 57.104 55.803 0.127 0.000 0.845 9 Q CB -0.068 28.728 28.738 0.097 0.000 0.907 9 Q HN 0.382 nan 8.270 nan 0.000 0.439 10 R N 0.038 120.578 120.500 0.065 0.000 2.075 10 R HA -0.075 4.264 4.340 -0.001 0.000 0.232 10 R C 2.311 178.640 176.300 0.050 0.000 1.126 10 R CA 0.967 57.091 56.100 0.041 0.000 0.963 10 R CB -0.146 30.163 30.300 0.014 0.000 0.858 10 R HN 0.307 nan 8.270 nan 0.000 0.435 11 L N 0.049 121.315 121.223 0.073 0.000 2.017 11 L HA -0.163 4.177 4.340 -0.001 0.000 0.208 11 L C 2.691 179.607 176.870 0.077 0.000 1.073 11 L CA 1.544 56.432 54.840 0.081 0.000 0.745 11 L CB -0.631 41.502 42.059 0.123 0.000 0.894 11 L HN 0.304 nan 8.230 nan 0.000 0.432 12 S N 0.027 115.783 115.700 0.094 0.000 2.374 12 S HA -0.255 4.214 4.470 -0.001 0.000 0.227 12 S C 2.092 176.721 174.600 0.048 0.000 1.037 12 S CA 1.447 59.687 58.200 0.067 0.000 1.024 12 S CB -0.175 63.068 63.200 0.071 0.000 0.861 12 S HN 0.442 nan 8.310 nan 0.000 0.456 13 A N 0.557 123.405 122.820 0.047 0.000 2.070 13 A HA 0.304 4.623 4.320 -0.001 0.000 0.220 13 A C 2.127 179.727 177.584 0.028 0.000 1.159 13 A CA 1.597 53.654 52.037 0.033 0.000 0.656 13 A CB -0.856 18.163 19.000 0.031 0.000 0.800 13 A HN 0.834 nan 8.150 nan 0.000 0.453 14 A N -1.761 121.078 122.820 0.030 0.000 2.345 14 A HA 0.328 4.647 4.320 -0.001 0.000 0.225 14 A C 0.775 178.372 177.584 0.023 0.000 1.243 14 A CA 0.414 52.465 52.037 0.024 0.000 0.875 14 A CB -0.330 18.684 19.000 0.023 0.000 0.929 14 A HN 0.499 nan 8.150 nan 0.000 0.502 15 Q N -0.591 119.224 119.800 0.026 0.000 2.452 15 Q HA -0.211 4.128 4.340 -0.001 0.000 0.318 15 Q C -0.851 175.163 176.000 0.023 0.000 1.386 15 Q CA 1.011 56.828 55.803 0.023 0.000 0.872 15 Q CB -1.500 27.247 28.738 0.016 0.000 1.151 15 Q HN 0.881 nan 8.270 nan 0.000 0.417 16 Q N -1.172 118.648 119.800 0.033 0.000 2.423 16 Q HA 0.736 5.075 4.340 -0.001 0.000 0.278 16 Q C 0.265 176.297 176.000 0.054 0.000 1.097 16 Q CA -0.300 55.525 55.803 0.036 0.000 0.809 16 Q CB 2.033 30.794 28.738 0.039 0.000 1.391 16 Q HN 0.260 nan 8.270 nan 0.000 0.428 17 G N -0.010 108.821 108.800 0.051 0.000 2.557 17 G HA2 0.672 4.631 3.960 -0.001 0.000 0.302 17 G HA3 0.672 4.631 3.960 -0.001 0.000 0.302 17 G C -1.097 173.867 174.900 0.106 0.000 1.311 17 G CA -0.540 44.604 45.100 0.073 0.000 1.030 17 G HN 0.602 nan 8.290 nan 0.000 0.509 18 A N -0.869 122.036 122.820 0.142 0.000 2.306 18 A HA 0.656 4.975 4.320 -0.001 0.000 0.314 18 A C -1.326 176.355 177.584 0.161 0.000 1.164 18 A CA -0.468 51.663 52.037 0.157 0.000 0.822 18 A CB 0.828 19.972 19.000 0.240 0.000 1.130 18 A HN 0.788 nan 8.150 nan 0.000 0.496 19 F N 2.862 122.808 119.950 -0.007 0.000 2.467 19 F HA 0.607 5.134 4.527 0.000 0.000 0.336 19 F C -0.962 174.826 175.800 -0.021 0.000 1.123 19 F CA -0.999 56.981 58.000 -0.034 0.000 0.964 19 F CB 1.853 40.814 39.000 -0.065 0.000 1.136 19 F HN 0.272 nan 8.300 nan 0.000 0.447 20 V N 8.394 127.796 119.914 -0.854 0.000 2.409 20 V HA 0.444 4.564 4.120 -0.001 0.000 0.290 20 V C -2.344 173.285 176.094 -0.774 0.000 1.017 20 V CA -1.484 60.437 62.300 -0.632 0.000 0.841 20 V CB 1.521 33.176 31.823 -0.279 0.000 1.003 20 V HN 0.628 nan 8.190 nan 0.000 0.426 21 P HA 0.448 nan 4.420 nan 0.000 0.287 21 P C -1.191 176.103 177.300 -0.011 0.000 1.270 21 P CA -0.589 62.336 63.100 -0.293 0.000 0.844 21 P CB 1.731 33.359 31.700 -0.119 0.000 1.068 22 F N 3.072 123.011 119.950 -0.019 0.000 2.469 22 F HA 0.549 5.074 4.527 -0.002 0.000 0.332 22 F C -0.916 174.905 175.800 0.036 0.000 1.103 22 F CA -0.590 57.424 58.000 0.024 0.000 0.979 22 F CB 1.407 40.442 39.000 0.058 0.000 1.137 22 F HN 0.251 nan 8.300 nan 0.000 0.463 23 V N 1.510 120.900 119.914 -0.874 0.000 3.007 23 V HA 0.607 4.727 4.120 -0.001 0.000 0.311 23 V C -0.560 174.952 176.094 -0.970 0.000 1.120 23 V CA -0.751 61.143 62.300 -0.678 0.000 0.980 23 V CB 1.277 32.939 31.823 -0.269 0.000 1.033 23 V HN 0.773 nan 8.190 nan 0.000 0.429 24 T N 4.058 118.322 114.554 -0.485 0.000 2.832 24 T HA 0.567 4.916 4.350 -0.001 0.000 0.296 24 T C 0.174 174.759 174.700 -0.191 0.000 0.968 24 T CA 0.101 62.043 62.100 -0.263 0.000 1.107 24 T CB 0.374 69.204 68.868 -0.065 0.000 0.916 24 T HN 0.588 nan 8.240 nan 0.000 0.517 25 I N 2.684 123.159 120.570 -0.158 0.000 2.556 25 I HA 0.339 4.508 4.170 -0.001 0.000 0.284 25 I C 1.484 177.552 176.117 -0.081 0.000 1.114 25 I CA 0.493 61.722 61.300 -0.120 0.000 1.418 25 I CB 0.544 38.473 38.000 -0.118 0.000 1.394 25 I HN 0.957 nan 8.210 nan 0.000 0.552 26 G N 4.034 112.794 108.800 -0.068 0.000 2.175 26 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.244 26 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.244 26 G C -0.089 174.786 174.900 -0.042 0.000 0.982 26 G CA 0.007 45.079 45.100 -0.047 0.000 0.641 26 G HN 0.695 nan 8.290 nan 0.000 0.527 27 D N 0.647 121.016 120.400 -0.051 0.000 2.274 27 D HA 0.552 5.191 4.640 -0.001 0.000 0.239 27 D C -0.531 175.749 176.300 -0.033 0.000 1.104 27 D CA -2.089 51.886 54.000 -0.041 0.000 0.840 27 D CB 1.639 42.411 40.800 -0.046 0.000 1.100 27 D HN 0.101 nan 8.370 nan 0.000 0.477 28 P HA 0.080 nan 4.420 nan 0.000 0.239 28 P C -0.891 176.397 177.300 -0.018 0.000 1.188 28 P CA 0.297 63.385 63.100 -0.019 0.000 0.794 28 P CB 0.141 31.834 31.700 -0.011 0.000 0.937 29 N N -3.600 115.089 118.700 -0.019 0.000 2.927 29 N HA 0.269 5.009 4.740 -0.001 0.000 0.248 29 N C -2.828 172.670 175.510 -0.020 0.000 1.443 29 N CA -1.917 51.123 53.050 -0.017 0.000 0.870 29 N CB 0.032 38.512 38.487 -0.012 0.000 1.444 29 N HN -0.437 nan 8.380 nan 0.000 0.519 30 P HA -0.163 nan 4.420 nan 0.000 0.214 30 P C 0.424 177.713 177.300 -0.019 0.000 1.163 30 P CA 1.805 64.893 63.100 -0.020 0.000 0.889 30 P CB 0.140 31.832 31.700 -0.014 0.000 0.790 31 E N -0.828 119.364 120.200 -0.014 0.000 2.077 31 E HA -0.221 4.128 4.350 -0.001 0.000 0.193 31 E C 2.146 178.738 176.600 -0.014 0.000 0.989 31 E CA 1.062 57.455 56.400 -0.012 0.000 0.800 31 E CB -0.719 28.975 29.700 -0.009 0.000 0.746 31 E HN 0.213 nan 8.360 nan 0.000 0.452 32 Q N 0.358 120.149 119.800 -0.014 0.000 2.172 32 Q HA -0.045 4.294 4.340 -0.001 0.000 0.200 32 Q C 2.127 178.115 176.000 -0.019 0.000 0.964 32 Q CA 1.481 57.276 55.803 -0.013 0.000 0.855 32 Q CB -0.284 28.448 28.738 -0.010 0.000 0.918 32 Q HN 0.203 nan 8.270 nan 0.000 0.444 33 S N -0.820 114.864 115.700 -0.026 0.000 2.383 33 S HA -0.104 4.365 4.470 -0.001 0.000 0.227 33 S C 1.713 176.291 174.600 -0.036 0.000 1.026 33 S CA 1.019 59.197 58.200 -0.037 0.000 0.981 33 S CB -0.309 62.863 63.200 -0.047 0.000 0.818 33 S HN 0.475 nan 8.310 nan 0.000 0.472 34 L N 1.761 122.967 121.223 -0.028 0.000 2.046 34 L HA 0.152 4.491 4.340 -0.001 0.000 0.208 34 L C 2.542 179.400 176.870 -0.021 0.000 1.077 34 L CA 1.987 56.812 54.840 -0.025 0.000 0.747 34 L CB -1.146 40.902 42.059 -0.019 0.000 0.896 34 L HN 0.341 nan 8.230 nan 0.000 0.432 35 A N -0.362 122.448 122.820 -0.017 0.000 1.902 35 A HA -0.173 4.146 4.320 -0.001 0.000 0.217 35 A C 2.262 179.839 177.584 -0.011 0.000 1.181 35 A CA 1.949 53.979 52.037 -0.012 0.000 0.623 35 A CB -0.846 18.148 19.000 -0.010 0.000 0.818 35 A HN 0.485 nan 8.150 nan 0.000 0.443 36 I N -0.742 119.820 120.570 -0.013 0.000 2.118 36 I HA -0.363 3.806 4.170 -0.001 0.000 0.241 36 I C 2.789 178.898 176.117 -0.013 0.000 1.070 36 I CA 1.960 63.254 61.300 -0.010 0.000 1.327 36 I CB -0.339 37.650 38.000 -0.018 0.000 1.034 36 I HN 0.358 nan 8.210 nan 0.000 0.405 37 M N -0.549 119.035 119.600 -0.027 0.000 2.117 37 M HA -0.248 4.231 4.480 -0.001 0.000 0.262 37 M C 2.390 178.679 176.300 -0.019 0.000 1.065 37 M CA 1.661 56.942 55.300 -0.032 0.000 1.114 37 M CB -0.357 32.216 32.600 -0.045 0.000 1.361 37 M HN 0.159 nan 8.290 nan 0.000 0.408 38 Q N 0.081 119.872 119.800 -0.016 0.000 2.119 38 Q HA -0.100 4.239 4.340 -0.001 0.000 0.201 38 Q C 1.763 177.761 176.000 -0.003 0.000 0.972 38 Q CA 1.918 57.714 55.803 -0.011 0.000 0.847 38 Q CB -0.454 28.277 28.738 -0.011 0.000 0.903 38 Q HN 0.384 nan 8.270 nan 0.000 0.433 39 T N 0.500 115.055 114.554 0.002 0.000 2.821 39 T HA -0.035 4.314 4.350 -0.001 0.000 0.267 39 T C 1.637 176.352 174.700 0.025 0.000 1.046 39 T CA 1.035 63.141 62.100 0.011 0.000 1.139 39 T CB -0.135 68.740 68.868 0.013 0.000 0.871 39 T HN 0.216 nan 8.240 nan 0.000 0.454 40 L N 0.255 121.494 121.223 0.027 0.000 2.056 40 L HA -0.012 4.327 4.340 -0.001 0.000 0.207 40 L C 2.414 179.305 176.870 0.034 0.000 1.078 40 L CA 1.174 56.042 54.840 0.047 0.000 0.749 40 L CB -0.509 41.571 42.059 0.036 0.000 0.901 40 L HN 0.264 nan 8.230 nan 0.000 0.433 41 I N -0.137 120.438 120.570 0.010 0.000 2.179 41 I HA -0.292 3.878 4.170 -0.001 0.000 0.242 41 I C 2.019 178.140 176.117 0.007 0.000 1.088 41 I CA 1.280 62.580 61.300 0.001 0.000 1.357 41 I CB -0.353 37.639 38.000 -0.013 0.000 1.051 41 I HN 0.266 nan 8.210 nan 0.000 0.409 42 D N 1.028 121.432 120.400 0.007 0.000 2.178 42 D HA -0.087 4.552 4.640 -0.001 0.000 0.202 42 D C 2.009 178.316 176.300 0.011 0.000 0.974 42 D CA 1.253 55.257 54.000 0.005 0.000 0.841 42 D CB -0.077 40.725 40.800 0.003 0.000 0.953 42 D HN 0.310 nan 8.370 nan 0.000 0.478 43 A N -0.598 122.235 122.820 0.022 0.000 2.238 43 A HA 0.427 4.746 4.320 -0.001 0.000 0.208 43 A C 1.636 179.238 177.584 0.030 0.000 1.177 43 A CA 1.075 53.127 52.037 0.025 0.000 0.804 43 A CB -0.100 18.922 19.000 0.037 0.000 0.823 43 A HN 0.260 nan 8.150 nan 0.000 0.482 44 G N -2.342 106.480 108.800 0.037 0.000 2.175 44 G HA2 0.189 4.148 3.960 -0.001 0.000 0.182 44 G HA3 0.189 4.148 3.960 -0.001 0.000 0.182 44 G C 0.330 175.283 174.900 0.087 0.000 1.003 44 G CA -0.045 45.082 45.100 0.045 0.000 0.666 44 G HN 1.478 nan 8.290 nan 0.000 0.506 45 A N 0.506 123.383 122.820 0.095 0.000 2.548 45 A HA 0.475 4.795 4.320 -0.001 0.000 0.247 45 A C 1.260 178.851 177.584 0.012 0.000 1.067 45 A CA 0.964 53.043 52.037 0.070 0.000 0.757 45 A CB 0.251 19.248 19.000 -0.005 0.000 0.996 45 A HN 0.237 nan 8.150 nan 0.000 0.504 46 D N 1.059 121.461 120.400 0.004 0.000 2.224 46 D HA 0.209 4.848 4.640 -0.001 0.000 0.205 46 D C 0.833 177.090 176.300 -0.073 0.000 0.965 46 D CA 1.860 55.845 54.000 -0.025 0.000 0.852 46 D CB 0.225 41.028 40.800 0.005 0.000 0.947 46 D HN 0.738 nan 8.370 nan 0.000 0.494 47 A N -0.338 122.435 122.820 -0.078 0.000 2.588 47 A HA 0.651 4.970 4.320 -0.001 0.000 0.290 47 A C -1.557 175.991 177.584 -0.060 0.000 1.136 47 A CA -0.624 51.371 52.037 -0.069 0.000 0.681 47 A CB 0.993 19.988 19.000 -0.009 0.000 1.282 47 A HN 0.024 nan 8.150 nan 0.000 0.421 48 L N 0.476 121.685 121.223 -0.022 0.000 2.334 48 L HA 0.680 5.019 4.340 -0.001 0.000 0.276 48 L C -0.469 176.437 176.870 0.059 0.000 1.014 48 L CA -0.686 54.144 54.840 -0.017 0.000 0.815 48 L CB 1.919 43.959 42.059 -0.032 0.000 1.268 48 L HN 0.817 nan 8.230 nan 0.000 0.428 49 E N 2.937 123.182 120.200 0.074 0.000 2.171 49 E HA 0.671 5.020 4.350 -0.001 0.000 0.271 49 E C -1.582 175.050 176.600 0.054 0.000 0.916 49 E CA -0.297 56.216 56.400 0.189 0.000 0.774 49 E CB 1.407 31.315 29.700 0.348 0.000 1.128 49 E HN 0.370 nan 8.360 nan 0.000 0.403 50 L N 2.782 124.029 121.223 0.040 0.000 2.401 50 L HA 0.807 5.146 4.340 -0.001 0.000 0.266 50 L C 0.259 177.122 176.870 -0.010 0.000 0.991 50 L CA -1.210 53.526 54.840 -0.174 0.000 0.818 50 L CB 2.432 44.422 42.059 -0.114 0.000 1.321 50 L HN 0.628 nan 8.230 nan 0.000 0.413 51 G N 2.312 111.035 108.800 -0.128 0.000 2.448 51 G HA2 0.743 4.702 3.960 -0.001 0.000 0.324 51 G HA3 0.743 4.702 3.960 -0.001 0.000 0.324 51 G C -0.860 174.087 174.900 0.078 0.000 1.203 51 G CA -0.652 44.573 45.100 0.208 0.000 0.954 51 G HN 0.380 nan 8.290 nan 0.000 0.480 52 M N 2.497 122.184 119.600 0.144 0.000 2.363 52 M HA 0.321 4.800 4.480 -0.001 0.000 0.343 52 M C -2.165 174.234 176.300 0.165 0.000 1.165 52 M CA -1.739 53.621 55.300 0.099 0.000 1.046 52 M CB 2.330 34.982 32.600 0.087 0.000 1.648 52 M HN 0.289 nan 8.290 nan 0.000 0.452 53 P HA 0.431 nan 4.420 nan 0.000 0.278 53 P C -1.483 175.878 177.300 0.102 0.000 1.238 53 P CA -0.086 63.002 63.100 -0.021 0.000 0.794 53 P CB 0.468 32.146 31.700 -0.038 0.000 0.955 54 F N -1.991 117.949 119.950 -0.016 0.000 2.741 54 F HA 0.528 5.054 4.527 -0.002 0.000 0.311 54 F C -0.867 174.909 175.800 -0.039 0.000 1.149 54 F CA -1.312 56.675 58.000 -0.022 0.000 0.930 54 F CB 0.510 39.498 39.000 -0.020 0.000 1.312 54 F HN 0.281 nan 8.300 nan 0.000 0.450 55 S N 0.392 116.192 115.700 0.166 0.000 2.537 55 S HA 0.550 5.020 4.470 -0.001 0.000 0.275 55 S C -0.888 173.791 174.600 0.133 0.000 1.272 55 S CA -0.236 57.999 58.200 0.057 0.000 1.050 55 S CB 1.371 64.603 63.200 0.054 0.000 0.961 55 S HN 0.812 nan 8.310 nan 0.000 0.496 56 D N 2.423 122.835 120.400 0.020 0.000 2.846 56 D HA 0.369 5.008 4.640 -0.001 0.000 0.279 56 D C -2.204 174.092 176.300 -0.006 0.000 1.222 56 D CA -1.805 52.219 54.000 0.040 0.000 0.769 56 D CB 0.999 41.826 40.800 0.046 0.000 1.299 56 D HN 0.245 nan 8.370 nan 0.000 0.537 57 P HA -0.081 nan 4.420 nan 0.000 0.216 57 P C 1.807 179.102 177.300 -0.007 0.000 1.150 57 P CA 0.692 63.787 63.100 -0.009 0.000 0.837 57 P CB 0.329 32.029 31.700 -0.001 0.000 0.786 58 L N -1.357 119.867 121.223 0.001 0.000 2.187 58 L HA -0.125 4.214 4.340 -0.001 0.000 0.213 58 L C 1.949 178.818 176.870 -0.002 0.000 1.100 58 L CA 1.370 56.212 54.840 0.002 0.000 0.765 58 L CB -0.829 41.236 42.059 0.010 0.000 0.904 58 L HN -0.026 nan 8.230 nan 0.000 0.437 59 A N -1.745 121.069 122.820 -0.009 0.000 2.500 59 A HA 0.107 4.427 4.320 -0.001 0.000 0.267 59 A C 0.036 177.601 177.584 -0.032 0.000 1.290 59 A CA -0.421 51.606 52.037 -0.017 0.000 0.928 59 A CB -0.247 18.741 19.000 -0.021 0.000 1.066 59 A HN 0.099 nan 8.150 nan 0.000 0.516 60 D N -0.248 120.133 120.400 -0.032 0.000 2.449 60 D HA 0.383 5.023 4.640 -0.001 0.000 0.236 60 D C 1.289 177.571 176.300 -0.030 0.000 1.149 60 D CA 2.065 56.042 54.000 -0.038 0.000 0.878 60 D CB 1.090 41.871 40.800 -0.032 0.000 1.198 60 D HN 0.407 nan 8.370 nan 0.000 0.446 61 G N 1.722 110.501 108.800 -0.034 0.000 3.180 61 G HA2 -0.151 3.808 3.960 -0.001 0.000 0.197 61 G HA3 -0.151 3.808 3.960 -0.001 0.000 0.197 61 G C -2.088 172.794 174.900 -0.030 0.000 1.149 61 G CA -0.611 44.473 45.100 -0.027 0.000 0.847 61 G HN 0.503 nan 8.290 nan 0.000 0.469 62 P HA 0.437 nan 4.420 nan 0.000 0.274 62 P C 1.077 178.353 177.300 -0.039 0.000 1.246 62 P CA 0.482 63.563 63.100 -0.033 0.000 0.795 62 P CB 0.479 32.162 31.700 -0.029 0.000 1.006 63 T N 0.224 114.756 114.554 -0.037 0.000 2.665 63 T HA -0.164 4.185 4.350 -0.001 0.000 0.268 63 T C 1.745 176.435 174.700 -0.016 0.000 1.035 63 T CA 1.441 63.523 62.100 -0.029 0.000 1.151 63 T CB -0.667 68.186 68.868 -0.026 0.000 0.862 63 T HN 0.330 nan 8.240 nan 0.000 0.438 64 I N 0.618 121.182 120.570 -0.011 0.000 2.252 64 I HA -0.146 4.023 4.170 -0.001 0.000 0.245 64 I C 2.908 178.996 176.117 -0.048 0.000 1.102 64 I CA 0.969 62.281 61.300 0.019 0.000 1.385 64 I CB -0.345 37.672 38.000 0.028 0.000 1.064 64 I HN 0.117 nan 8.210 nan 0.000 0.414 65 Q N 0.828 120.573 119.800 -0.092 0.000 2.170 65 Q HA -0.128 4.211 4.340 -0.001 0.000 0.203 65 Q C 2.257 178.194 176.000 -0.105 0.000 0.976 65 Q CA 1.665 57.383 55.803 -0.142 0.000 0.858 65 Q CB -0.686 27.971 28.738 -0.134 0.000 0.907 65 Q HN 0.588 nan 8.270 nan 0.000 0.433 66 G N 0.337 109.096 108.800 -0.067 0.000 2.421 66 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.216 66 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.216 66 G C 1.533 176.403 174.900 -0.051 0.000 1.171 66 G CA 1.299 46.367 45.100 -0.053 0.000 0.775 66 G HN 0.481 nan 8.290 nan 0.000 0.543 67 A N 1.315 124.112 122.820 -0.038 0.000 1.908 67 A HA -0.144 4.175 4.320 -0.001 0.000 0.218 67 A C 2.299 179.847 177.584 -0.060 0.000 1.181 67 A CA 2.075 54.092 52.037 -0.032 0.000 0.627 67 A CB -0.525 18.479 19.000 0.006 0.000 0.818 67 A HN 0.358 nan 8.150 nan 0.000 0.445 68 N N 0.142 118.782 118.700 -0.100 0.000 2.104 68 N HA -0.106 4.633 4.740 -0.001 0.000 0.190 68 N C 1.627 177.070 175.510 -0.111 0.000 1.024 68 N CA 1.387 54.348 53.050 -0.149 0.000 0.853 68 N CB -0.539 37.768 38.487 -0.300 0.000 1.008 68 N HN 0.528 nan 8.380 nan 0.000 0.424 69 L N 0.732 121.898 121.223 -0.095 0.000 2.046 69 L HA -0.112 4.228 4.340 -0.001 0.000 0.208 69 L C 2.440 179.282 176.870 -0.046 0.000 1.077 69 L CA 1.094 55.895 54.840 -0.065 0.000 0.747 69 L CB -0.248 41.777 42.059 -0.058 0.000 0.896 69 L HN 0.160 nan 8.230 nan 0.000 0.432 70 R N -0.080 120.394 120.500 -0.043 0.000 2.073 70 R HA -0.146 4.193 4.340 -0.001 0.000 0.234 70 R C 2.417 178.699 176.300 -0.030 0.000 1.134 70 R CA 1.414 57.495 56.100 -0.033 0.000 0.952 70 R CB -0.578 29.704 30.300 -0.030 0.000 0.850 70 R HN 0.348 nan 8.270 nan 0.000 0.433 71 A N 1.341 124.139 122.820 -0.037 0.000 1.933 71 A HA -0.119 4.200 4.320 -0.001 0.000 0.218 71 A C 2.221 179.791 177.584 -0.024 0.000 1.175 71 A CA 1.143 53.161 52.037 -0.033 0.000 0.628 71 A CB -0.490 18.486 19.000 -0.041 0.000 0.814 71 A HN 0.168 nan 8.150 nan 0.000 0.444 72 L N -0.941 120.266 121.223 -0.027 0.000 2.056 72 L HA -0.160 4.179 4.340 -0.001 0.000 0.207 72 L C 3.079 179.943 176.870 -0.010 0.000 1.078 72 L CA 1.003 55.835 54.840 -0.014 0.000 0.749 72 L CB -0.562 41.487 42.059 -0.017 0.000 0.901 72 L HN 0.429 nan 8.230 nan 0.000 0.433 73 A N 0.032 122.842 122.820 -0.016 0.000 2.024 73 A HA -0.130 4.190 4.320 -0.001 0.000 0.220 73 A C 2.235 179.814 177.584 -0.009 0.000 1.164 73 A CA 1.638 53.669 52.037 -0.012 0.000 0.643 73 A CB -0.531 18.460 19.000 -0.014 0.000 0.806 73 A HN 0.412 nan 8.150 nan 0.000 0.451 74 A N -1.420 121.393 122.820 -0.011 0.000 2.278 74 A HA 0.304 4.623 4.320 -0.001 0.000 0.212 74 A C 0.786 178.367 177.584 -0.005 0.000 1.213 74 A CA 0.474 52.506 52.037 -0.009 0.000 0.840 74 A CB -0.158 18.835 19.000 -0.013 0.000 0.866 74 A HN 0.313 nan 8.150 nan 0.000 0.489 75 K N 0.391 120.790 120.400 -0.002 0.000 3.117 75 K HA -0.118 4.201 4.320 -0.001 0.000 0.269 75 K C -0.392 176.211 176.600 0.006 0.000 1.098 75 K CA 1.119 57.409 56.287 0.004 0.000 0.785 75 K CB -3.026 29.477 32.500 0.006 0.000 1.242 75 K HN 0.526 nan 8.250 nan 0.000 0.491 76 T N 1.807 116.361 114.554 0.001 0.000 2.888 76 T HA 0.246 4.595 4.350 -0.001 0.000 0.301 76 T C 0.994 175.702 174.700 0.014 0.000 1.001 76 T CA 0.488 62.588 62.100 0.000 0.000 1.147 76 T CB 0.974 69.834 68.868 -0.012 0.000 0.931 76 T HN 0.426 nan 8.240 nan 0.000 0.541 77 T N 0.935 115.500 114.554 0.018 0.000 2.910 77 T HA 0.498 4.847 4.350 -0.001 0.000 0.287 77 T C -2.264 172.454 174.700 0.029 0.000 1.050 77 T CA -2.180 59.941 62.100 0.036 0.000 1.011 77 T CB 1.620 70.515 68.868 0.044 0.000 1.195 77 T HN 0.081 nan 8.240 nan 0.000 0.540 78 P HA 0.014 nan 4.420 nan 0.000 0.217 78 P C 0.817 178.166 177.300 0.083 0.000 1.150 78 P CA 0.815 63.934 63.100 0.031 0.000 0.832 78 P CB -0.011 31.776 31.700 0.145 0.000 0.787 79 D N -0.640 119.847 120.400 0.145 0.000 2.123 79 D HA -0.140 4.499 4.640 -0.001 0.000 0.196 79 D C 1.921 178.285 176.300 0.106 0.000 0.992 79 D CA 1.038 55.134 54.000 0.161 0.000 0.833 79 D CB -0.724 40.132 40.800 0.094 0.000 0.954 79 D HN 0.161 nan 8.370 nan 0.000 0.455 80 I N 0.222 120.822 120.570 0.050 0.000 2.226 80 I HA -0.297 3.872 4.170 -0.001 0.000 0.245 80 I C 2.352 178.464 176.117 -0.009 0.000 1.100 80 I CA 0.629 61.940 61.300 0.019 0.000 1.374 80 I CB -0.127 37.877 38.000 0.006 0.000 1.057 80 I HN 0.108 nan 8.210 nan 0.000 0.413 81 C N 0.321 119.581 119.300 -0.066 0.000 2.432 81 C HA -0.169 4.290 4.460 -0.001 0.000 0.277 81 C C 2.652 177.539 174.990 -0.172 0.000 1.249 81 C CA 0.522 59.444 59.018 -0.161 0.000 1.725 81 C CB -1.112 26.469 27.740 -0.265 0.000 2.028 81 C HN 0.393 nan 8.230 nan 0.000 0.477 82 F N 1.486 121.402 119.950 -0.056 0.000 2.171 82 F HA -0.120 4.406 4.527 -0.002 0.000 0.300 82 F C 2.308 178.069 175.800 -0.065 0.000 1.090 82 F CA 1.675 59.623 58.000 -0.088 0.000 1.293 82 F CB -0.909 38.014 39.000 -0.128 0.000 1.013 82 F HN 0.373 nan 8.300 nan 0.000 0.486 83 E N 0.224 120.495 120.200 0.119 0.000 2.051 83 E HA -0.189 4.160 4.350 -0.001 0.000 0.192 83 E C 2.330 178.947 176.600 0.029 0.000 0.991 83 E CA 1.253 57.687 56.400 0.057 0.000 0.799 83 E CB -0.434 29.287 29.700 0.035 0.000 0.748 83 E HN 0.347 nan 8.360 nan 0.000 0.449 84 L N 0.622 121.851 121.223 0.009 0.000 2.042 84 L HA -0.208 4.131 4.340 -0.001 0.000 0.210 84 L C 2.447 179.310 176.870 -0.011 0.000 1.076 84 L CA 0.987 55.820 54.840 -0.011 0.000 0.749 84 L CB -0.423 41.618 42.059 -0.031 0.000 0.893 84 L HN 0.180 nan 8.230 nan 0.000 0.432 85 I N -0.105 120.461 120.570 -0.006 0.000 2.179 85 I HA -0.273 3.896 4.170 -0.001 0.000 0.242 85 I C 2.836 178.962 176.117 0.015 0.000 1.088 85 I CA 1.158 62.458 61.300 0.001 0.000 1.357 85 I CB -0.503 37.507 38.000 0.017 0.000 1.051 85 I HN 0.180 nan 8.210 nan 0.000 0.409 86 A N 0.283 123.122 122.820 0.031 0.000 1.917 86 A HA -0.309 4.010 4.320 -0.001 0.000 0.219 86 A C 2.268 179.854 177.584 0.003 0.000 1.182 86 A CA 1.970 54.016 52.037 0.016 0.000 0.633 86 A CB -0.697 18.313 19.000 0.016 0.000 0.819 86 A HN 0.530 nan 8.150 nan 0.000 0.448 87 Q N -0.933 118.867 119.800 0.000 0.000 2.123 87 Q HA -0.068 4.271 4.340 -0.001 0.000 0.199 87 Q C 2.019 178.013 176.000 -0.010 0.000 0.966 87 Q CA 1.065 56.865 55.803 -0.005 0.000 0.845 87 Q CB -0.222 28.512 28.738 -0.006 0.000 0.907 87 Q HN 0.601 nan 8.270 nan 0.000 0.439 88 I N 0.880 121.442 120.570 -0.012 0.000 2.179 88 I HA -0.242 3.927 4.170 -0.001 0.000 0.242 88 I C 2.454 178.561 176.117 -0.018 0.000 1.088 88 I CA 1.329 62.619 61.300 -0.017 0.000 1.357 88 I CB -0.806 37.180 38.000 -0.023 0.000 1.051 88 I HN 0.175 nan 8.210 nan 0.000 0.409 89 R N 1.994 122.485 120.500 -0.014 0.000 2.081 89 R HA -0.099 4.240 4.340 -0.001 0.000 0.235 89 R C 2.234 178.525 176.300 -0.015 0.000 1.131 89 R CA 2.003 58.094 56.100 -0.016 0.000 0.960 89 R CB -0.798 29.497 30.300 -0.009 0.000 0.856 89 R HN 0.292 nan 8.270 nan 0.000 0.436 90 A N -0.034 122.779 122.820 -0.012 0.000 1.933 90 A HA -0.113 4.206 4.320 -0.001 0.000 0.218 90 A C 2.501 180.078 177.584 -0.013 0.000 1.175 90 A CA 2.221 54.251 52.037 -0.011 0.000 0.628 90 A CB -0.851 18.144 19.000 -0.009 0.000 0.814 90 A HN 0.512 nan 8.150 nan 0.000 0.444 91 R N -0.123 120.368 120.500 -0.014 0.000 2.173 91 R HA 0.101 4.440 4.340 -0.001 0.000 0.208 91 R C 0.582 176.872 176.300 -0.017 0.000 1.035 91 R CA 0.994 57.086 56.100 -0.014 0.000 1.004 91 R CB -0.704 29.588 30.300 -0.013 0.000 0.917 91 R HN 0.633 nan 8.270 nan 0.000 0.462 92 N N 0.816 119.504 118.700 -0.021 0.000 2.844 92 N HA 0.144 4.883 4.740 -0.001 0.000 0.268 92 N C -2.386 173.105 175.510 -0.032 0.000 1.574 92 N CA -1.394 51.641 53.050 -0.026 0.000 0.838 92 N CB 2.086 40.555 38.487 -0.029 0.000 1.177 92 N HN 0.146 nan 8.380 nan 0.000 0.495 93 P HA -0.098 nan 4.420 nan 0.000 0.222 93 P C 0.746 178.021 177.300 -0.042 0.000 1.147 93 P CA 1.295 64.377 63.100 -0.030 0.000 0.790 93 P CB 0.626 32.312 31.700 -0.023 0.000 0.780 94 E N -0.487 119.684 120.200 -0.048 0.000 2.318 94 E HA 0.025 4.374 4.350 -0.001 0.000 0.193 94 E C 0.549 177.092 176.600 -0.095 0.000 0.998 94 E CA 0.515 56.877 56.400 -0.065 0.000 0.859 94 E CB -0.999 28.668 29.700 -0.055 0.000 0.812 94 E HN 0.204 nan 8.360 nan 0.000 0.492 95 T N 4.958 119.460 114.554 -0.087 0.000 2.784 95 T HA 0.173 4.523 4.350 -0.001 0.000 0.291 95 T C -2.443 172.167 174.700 -0.151 0.000 0.942 95 T CA -1.100 60.935 62.100 -0.108 0.000 1.161 95 T CB 0.750 69.573 68.868 -0.074 0.000 0.885 95 T HN -0.092 nan 8.240 nan 0.000 0.534 96 P HA 0.250 nan 4.420 nan 0.000 0.268 96 P C -0.535 176.657 177.300 -0.180 0.000 1.204 96 P CA -0.085 62.788 63.100 -0.378 0.000 0.768 96 P CB 0.379 31.587 31.700 -0.820 0.000 0.842 97 I N 2.448 122.967 120.570 -0.086 0.000 2.410 97 I HA 0.440 4.609 4.170 -0.001 0.000 0.286 97 I C 0.649 176.857 176.117 0.150 0.000 1.009 97 I CA -0.369 60.950 61.300 0.033 0.000 1.111 97 I CB 1.960 39.967 38.000 0.011 0.000 1.262 97 I HN 0.334 nan 8.210 nan 0.000 0.443 98 G N 6.850 115.792 108.800 0.236 0.000 2.400 98 G HA2 0.750 4.710 3.960 -0.001 0.000 0.333 98 G HA3 0.750 4.710 3.960 -0.001 0.000 0.333 98 G C -0.905 174.112 174.900 0.195 0.000 1.143 98 G CA -0.533 44.740 45.100 0.288 0.000 0.914 98 G HN 0.400 nan 8.290 nan 0.000 0.480 99 L N 1.236 122.556 121.223 0.162 0.000 2.317 99 L HA 0.503 4.842 4.340 -0.001 0.000 0.281 99 L C -0.357 176.599 176.870 0.144 0.000 1.024 99 L CA -0.828 54.098 54.840 0.144 0.000 0.810 99 L CB 2.179 44.316 42.059 0.130 0.000 1.240 99 L HN 0.313 nan 8.230 nan 0.000 0.427 100 L N 4.406 125.749 121.223 0.200 0.000 2.277 100 L HA 0.473 4.812 4.340 -0.001 0.000 0.284 100 L C -0.743 176.207 176.870 0.134 0.000 1.028 100 L CA -0.261 54.666 54.840 0.146 0.000 0.835 100 L CB 0.681 42.884 42.059 0.239 0.000 1.215 100 L HN 0.563 nan 8.230 nan 0.000 0.425 101 M N 3.841 123.431 119.600 -0.017 0.000 2.508 101 M HA 0.377 4.856 4.480 -0.001 0.000 0.327 101 M C -0.886 175.330 176.300 -0.140 0.000 1.160 101 M CA -0.457 54.831 55.300 -0.020 0.000 0.980 101 M CB 1.705 34.193 32.600 -0.188 0.000 1.693 101 M HN 0.286 nan 8.290 nan 0.000 0.452 102 Y N -0.151 120.085 120.300 -0.106 0.000 2.335 102 Y HA 0.407 4.956 4.550 -0.002 0.000 0.323 102 Y C 1.414 177.135 175.900 -0.299 0.000 1.224 102 Y CA 0.130 58.101 58.100 -0.216 0.000 1.241 102 Y CB 1.077 39.370 38.460 -0.280 0.000 1.235 102 Y HN 0.871 nan 8.280 nan 0.000 0.492 103 A N 2.093 124.826 122.820 -0.145 0.000 1.978 103 A HA -0.298 4.021 4.320 -0.001 0.000 0.220 103 A C 1.950 179.541 177.584 0.012 0.000 1.170 103 A CA 2.011 53.972 52.037 -0.126 0.000 0.636 103 A CB -0.983 18.030 19.000 0.022 0.000 0.810 103 A HN 0.969 nan 8.150 nan 0.000 0.448 104 N N 1.167 119.852 118.700 -0.025 0.000 2.036 104 N HA -0.236 4.503 4.740 -0.001 0.000 0.199 104 N C 1.349 176.853 175.510 -0.011 0.000 1.036 104 N CA 2.406 55.441 53.050 -0.025 0.000 0.870 104 N CB -1.096 37.259 38.487 -0.220 0.000 1.055 104 N HN 0.487 nan 8.380 nan 0.000 0.436 105 L N -0.355 120.805 121.223 -0.105 0.000 2.291 105 L HA 0.028 4.367 4.340 -0.001 0.000 0.214 105 L C 2.108 178.931 176.870 -0.079 0.000 1.120 105 L CA 0.385 55.204 54.840 -0.035 0.000 0.799 105 L CB -0.171 41.886 42.059 -0.004 0.000 0.925 105 L HN 0.087 nan 8.230 nan 0.000 0.446 106 V N -1.510 118.234 119.914 -0.283 0.000 2.488 106 V HA -0.246 3.874 4.120 -0.001 0.000 0.246 106 V C 1.977 178.033 176.094 -0.064 0.000 1.046 106 V CA 1.481 63.512 62.300 -0.448 0.000 1.053 106 V CB -0.539 30.929 31.823 -0.591 0.000 0.679 106 V HN 0.341 nan 8.190 nan 0.000 0.458 107 Y N 0.205 120.523 120.300 0.030 0.000 2.395 107 Y HA 0.046 4.595 4.550 -0.001 0.000 0.293 107 Y C 2.489 178.417 175.900 0.047 0.000 1.123 107 Y CA 0.697 58.827 58.100 0.051 0.000 1.227 107 Y CB -0.279 38.211 38.460 0.049 0.000 1.012 107 Y HN 0.201 nan 8.280 nan 0.000 0.552 108 A N 0.550 123.488 122.820 0.196 0.000 1.940 108 A HA -0.162 4.157 4.320 -0.001 0.000 0.219 108 A C 1.861 179.523 177.584 0.129 0.000 1.176 108 A CA 1.507 53.628 52.037 0.141 0.000 0.631 108 A CB -0.291 18.773 19.000 0.108 0.000 0.814 108 A HN 0.385 nan 8.150 nan 0.000 0.446 109 R N -1.223 119.366 120.500 0.149 0.000 2.613 109 R HA 0.383 4.722 4.340 -0.001 0.000 0.361 109 R C 0.150 176.525 176.300 0.126 0.000 1.072 109 R CA 0.366 56.541 56.100 0.126 0.000 1.089 109 R CB 0.269 30.645 30.300 0.128 0.000 1.343 109 R HN 0.644 nan 8.270 nan 0.000 0.571 110 G N 0.891 109.777 108.800 0.143 0.000 2.895 110 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.686 110 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.686 110 G C 0.484 175.473 174.900 0.150 0.000 1.108 110 G CA -0.842 44.336 45.100 0.131 0.000 0.761 110 G HN 0.133 nan 8.290 nan 0.000 0.611 111 I N 0.936 121.567 120.570 0.102 0.000 2.179 111 I HA -0.134 4.035 4.170 -0.001 0.000 0.242 111 I C 2.458 178.740 176.117 0.275 0.000 1.088 111 I CA 1.764 63.125 61.300 0.102 0.000 1.357 111 I CB -0.221 37.681 38.000 -0.163 0.000 1.051 111 I HN 0.599 nan 8.210 nan 0.000 0.409 112 D N 0.541 121.051 120.400 0.182 0.000 2.144 112 D HA -0.217 4.422 4.640 -0.001 0.000 0.199 112 D C 1.741 178.112 176.300 0.117 0.000 0.984 112 D CA 1.336 55.480 54.000 0.241 0.000 0.834 112 D CB -0.304 40.623 40.800 0.211 0.000 0.955 112 D HN 0.315 nan 8.370 nan 0.000 0.465 113 D N -0.972 119.476 120.400 0.081 0.000 2.097 113 D HA -0.177 4.462 4.640 -0.001 0.000 0.195 113 D C 1.844 178.077 176.300 -0.112 0.000 0.989 113 D CA 0.644 54.626 54.000 -0.030 0.000 0.827 113 D CB -0.220 40.593 40.800 0.022 0.000 0.966 113 D HN 0.122 nan 8.370 nan 0.000 0.456 114 F N -0.254 119.653 119.950 -0.070 0.000 2.069 114 F HA -0.239 4.287 4.527 -0.002 0.000 0.298 114 F C 1.773 177.422 175.800 -0.252 0.000 1.113 114 F CA 1.589 59.532 58.000 -0.096 0.000 1.214 114 F CB -0.482 38.505 39.000 -0.022 0.000 0.978 114 F HN 0.051 nan 8.300 nan 0.000 0.474 115 Y N 0.122 120.390 120.300 -0.053 0.000 2.293 115 Y HA -0.227 4.322 4.550 -0.002 0.000 0.291 115 Y C 2.667 178.082 175.900 -0.808 0.000 1.137 115 Y CA 1.712 59.684 58.100 -0.213 0.000 1.202 115 Y CB -0.855 37.654 38.460 0.083 0.000 0.990 115 Y HN 0.234 nan 8.280 nan 0.000 0.537 116 Q N 0.531 119.600 119.800 -1.218 0.000 2.050 116 Q HA -0.226 4.114 4.340 -0.001 0.000 0.202 116 Q C 2.178 177.765 176.000 -0.688 0.000 0.980 116 Q CA 1.699 56.727 55.803 -1.292 0.000 0.840 116 Q CB -0.043 28.158 28.738 -0.895 0.000 0.898 116 Q HN 0.409 nan 8.270 nan 0.000 0.424 117 R N -0.617 119.426 120.500 -0.761 0.000 2.096 117 R HA -0.132 4.207 4.340 -0.001 0.000 0.235 117 R C 2.510 178.271 176.300 -0.899 0.000 1.127 117 R CA 1.407 56.894 56.100 -1.021 0.000 0.968 117 R CB -0.411 28.859 30.300 -1.717 0.000 0.861 117 R HN 0.384 nan 8.270 nan 0.000 0.440 118 C N 0.346 119.253 119.300 -0.655 0.000 2.413 118 C HA -0.150 4.309 4.460 -0.001 0.000 0.276 118 C C 2.753 177.667 174.990 -0.127 0.000 1.248 118 C CA 0.866 59.743 59.018 -0.235 0.000 1.742 118 C CB -0.815 26.839 27.740 -0.145 0.000 2.017 118 C HN 0.564 nan 8.230 nan 0.000 0.481 119 Q N 1.053 120.771 119.800 -0.137 0.000 2.079 119 Q HA -0.208 4.131 4.340 -0.001 0.000 0.200 119 Q C 2.310 178.275 176.000 -0.059 0.000 0.974 119 Q CA 1.543 57.335 55.803 -0.019 0.000 0.840 119 Q CB -0.233 28.567 28.738 0.103 0.000 0.898 119 Q HN 0.666 nan 8.270 nan 0.000 0.430 120 K N -0.327 119.988 120.400 -0.143 0.000 2.063 120 K HA -0.139 4.180 4.320 -0.001 0.000 0.208 120 K C 1.716 178.264 176.600 -0.088 0.000 1.048 120 K CA 1.313 57.526 56.287 -0.123 0.000 0.928 120 K CB -0.174 32.210 32.500 -0.192 0.000 0.713 120 K HN 0.286 nan 8.250 nan 0.000 0.442 121 A N -0.215 122.550 122.820 -0.092 0.000 2.169 121 A HA 0.175 4.494 4.320 -0.001 0.000 0.212 121 A C 1.275 178.866 177.584 0.011 0.000 1.153 121 A CA 0.934 52.968 52.037 -0.004 0.000 0.756 121 A CB -0.210 18.858 19.000 0.114 0.000 0.813 121 A HN 0.556 nan 8.150 nan 0.000 0.471 122 G N -1.248 107.554 108.800 0.002 0.000 2.132 122 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.228 122 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.228 122 G C 0.104 175.019 174.900 0.025 0.000 1.000 122 G CA -0.003 45.104 45.100 0.011 0.000 0.693 122 G HN 0.728 nan 8.290 nan 0.000 0.515 123 V N 0.938 120.878 119.914 0.044 0.000 2.655 123 V HA 0.157 4.276 4.120 -0.001 0.000 0.300 123 V C 1.372 177.519 176.094 0.089 0.000 1.044 123 V CA 0.753 63.094 62.300 0.069 0.000 1.095 123 V CB 1.185 33.059 31.823 0.085 0.000 0.952 123 V HN 0.370 nan 8.190 nan 0.000 0.485 124 D N 1.823 122.287 120.400 0.107 0.000 2.201 124 D HA 0.039 4.678 4.640 -0.001 0.000 0.209 124 D C 0.816 177.265 176.300 0.249 0.000 0.961 124 D CA 1.094 55.189 54.000 0.157 0.000 0.861 124 D CB 0.607 41.467 40.800 0.099 0.000 0.997 124 D HN 0.685 nan 8.370 nan 0.000 0.486 125 S N -0.203 115.653 115.700 0.260 0.000 2.564 125 S HA 0.595 5.064 4.470 -0.001 0.000 0.274 125 S C -0.895 173.780 174.600 0.126 0.000 1.124 125 S CA -0.795 57.516 58.200 0.184 0.000 0.869 125 S CB 2.723 65.996 63.200 0.121 0.000 1.105 125 S HN -0.141 nan 8.310 nan 0.000 0.472 126 V N 2.524 122.482 119.914 0.073 0.000 2.577 126 V HA 0.609 4.728 4.120 -0.001 0.000 0.303 126 V C -1.294 174.741 176.094 -0.098 0.000 1.042 126 V CA -0.676 61.648 62.300 0.039 0.000 0.872 126 V CB 1.535 33.411 31.823 0.089 0.000 0.998 126 V HN 0.930 nan 8.190 nan 0.000 0.423 127 L N 6.609 127.752 121.223 -0.134 0.000 2.298 127 L HA 0.626 4.965 4.340 -0.001 0.000 0.284 127 L C -0.611 176.083 176.870 -0.294 0.000 1.013 127 L CA -0.143 54.545 54.840 -0.252 0.000 0.824 127 L CB 1.187 43.138 42.059 -0.181 0.000 1.221 127 L HN 0.461 nan 8.230 nan 0.000 0.418 128 I N 6.213 126.541 120.570 -0.402 0.000 2.291 128 I HA 0.242 4.411 4.170 -0.001 0.000 0.290 128 I C 1.373 177.199 176.117 -0.484 0.000 1.050 128 I CA -0.076 60.932 61.300 -0.487 0.000 1.245 128 I CB 0.711 38.288 38.000 -0.705 0.000 1.405 128 I HN 0.850 nan 8.210 nan 0.000 0.478 129 A N 5.604 128.070 122.820 -0.590 0.000 2.015 129 A HA -0.115 4.204 4.320 -0.001 0.000 0.219 129 A C 1.107 178.386 177.584 -0.508 0.000 1.163 129 A CA 1.313 52.955 52.037 -0.658 0.000 0.646 129 A CB -0.241 18.055 19.000 -1.172 0.000 0.806 129 A HN 0.766 nan 8.150 nan 0.000 0.448 130 D N -1.209 118.918 120.400 -0.454 0.000 2.696 130 D HA 0.314 4.953 4.640 -0.001 0.000 0.269 130 D C -0.584 175.629 176.300 -0.144 0.000 1.319 130 D CA -0.202 53.662 54.000 -0.226 0.000 0.826 130 D CB -0.179 40.573 40.800 -0.081 0.000 1.086 130 D HN 0.026 nan 8.370 nan 0.000 0.481 131 V N 1.621 121.422 119.914 -0.187 0.000 2.577 131 V HA 0.439 4.558 4.120 -0.001 0.000 0.303 131 V C -2.278 173.784 176.094 -0.054 0.000 1.042 131 V CA -1.411 60.818 62.300 -0.119 0.000 0.872 131 V CB 2.368 34.034 31.823 -0.262 0.000 0.998 131 V HN 0.036 nan 8.190 nan 0.000 0.423 132 P HA 0.254 nan 4.420 nan 0.000 0.276 132 P C 1.085 178.401 177.300 0.028 0.000 1.252 132 P CA -0.208 62.895 63.100 0.004 0.000 0.802 132 P CB 0.636 32.328 31.700 -0.013 0.000 1.035 133 T N -1.934 112.589 114.554 -0.050 0.000 2.759 133 T HA -0.210 4.139 4.350 -0.001 0.000 0.269 133 T C 1.274 175.926 174.700 -0.080 0.000 1.042 133 T CA 1.543 63.536 62.100 -0.178 0.000 1.140 133 T CB -1.083 67.518 68.868 -0.444 0.000 0.864 133 T HN 0.547 nan 8.240 nan 0.000 0.455 134 N N 1.871 120.540 118.700 -0.052 0.000 2.521 134 N HA -0.064 4.675 4.740 -0.001 0.000 0.188 134 N C 0.824 176.351 175.510 0.028 0.000 1.146 134 N CA 0.475 53.512 53.050 -0.022 0.000 0.893 134 N CB -0.242 38.228 38.487 -0.030 0.000 0.975 134 N HN 0.680 nan 8.380 nan 0.000 0.451 135 E N -0.611 119.629 120.200 0.067 0.000 2.660 135 E HA 0.087 4.436 4.350 -0.001 0.000 0.216 135 E C 0.349 177.077 176.600 0.215 0.000 0.986 135 E CA -0.036 56.437 56.400 0.122 0.000 1.037 135 E CB 0.521 30.294 29.700 0.122 0.000 1.041 135 E HN 0.434 nan 8.360 nan 0.000 0.480 136 S N -0.206 115.622 115.700 0.213 0.000 2.575 136 S HA -0.036 4.433 4.470 -0.001 0.000 0.215 136 S C 1.631 176.426 174.600 0.325 0.000 0.966 136 S CA -0.014 58.394 58.200 0.347 0.000 0.911 136 S CB 0.190 63.635 63.200 0.408 0.000 0.780 136 S HN 0.000 nan 8.310 nan 0.000 0.514 137 Q N 2.659 122.569 119.800 0.183 0.000 2.096 137 Q HA -0.053 4.286 4.340 -0.001 0.000 0.208 137 Q C -0.493 175.526 176.000 0.032 0.000 0.993 137 Q CA 2.481 58.340 55.803 0.094 0.000 0.862 137 Q CB -1.600 27.169 28.738 0.051 0.000 0.915 137 Q HN 0.543 nan 8.270 nan 0.000 0.416 138 P HA -0.084 nan 4.420 nan 0.000 0.225 138 P C 0.589 177.677 177.300 -0.353 0.000 1.156 138 P CA 1.015 63.988 63.100 -0.212 0.000 0.787 138 P CB 0.004 31.523 31.700 -0.303 0.000 0.802 139 F N 0.171 120.071 119.950 -0.085 0.000 2.113 139 F HA -0.120 4.406 4.527 -0.001 0.000 0.297 139 F C 2.552 178.173 175.800 -0.297 0.000 1.103 139 F CA 1.103 59.004 58.000 -0.166 0.000 1.248 139 F CB -1.653 37.309 39.000 -0.062 0.000 0.999 139 F HN -0.296 nan 8.300 nan 0.000 0.475 140 V N -0.027 119.917 119.914 0.050 0.000 2.427 140 V HA -0.259 3.860 4.120 -0.001 0.000 0.248 140 V C 2.557 178.606 176.094 -0.076 0.000 1.051 140 V CA 1.612 63.916 62.300 0.008 0.000 1.048 140 V CB -1.344 30.552 31.823 0.122 0.000 0.666 140 V HN 0.357 nan 8.190 nan 0.000 0.456 141 A N 0.164 122.933 122.820 -0.086 0.000 1.902 141 A HA -0.125 4.194 4.320 -0.001 0.000 0.217 141 A C 2.438 179.938 177.584 -0.139 0.000 1.181 141 A CA 2.135 54.115 52.037 -0.094 0.000 0.623 141 A CB -0.783 18.169 19.000 -0.080 0.000 0.818 141 A HN 0.555 nan 8.150 nan 0.000 0.443 142 A N -0.129 122.560 122.820 -0.219 0.000 1.877 142 A HA 0.163 4.482 4.320 -0.001 0.000 0.216 142 A C 2.537 179.986 177.584 -0.225 0.000 1.186 142 A CA 2.163 54.076 52.037 -0.207 0.000 0.620 142 A CB -1.125 17.657 19.000 -0.364 0.000 0.822 142 A HN 1.099 nan 8.150 nan 0.000 0.443 143 A N -0.197 122.301 122.820 -0.537 0.000 1.883 143 A HA -0.229 4.090 4.320 -0.001 0.000 0.217 143 A C 1.933 179.525 177.584 0.014 0.000 1.186 143 A CA 1.877 53.806 52.037 -0.179 0.000 0.624 143 A CB -0.617 18.326 19.000 -0.095 0.000 0.822 143 A HN 0.651 nan 8.150 nan 0.000 0.444 144 E N -0.684 119.489 120.200 -0.046 0.000 2.051 144 E HA -0.219 4.130 4.350 -0.001 0.000 0.192 144 E C 2.121 178.675 176.600 -0.077 0.000 0.991 144 E CA 1.467 57.849 56.400 -0.031 0.000 0.799 144 E CB -0.143 29.534 29.700 -0.038 0.000 0.748 144 E HN 0.670 nan 8.360 nan 0.000 0.449 145 K N 0.194 120.493 120.400 -0.169 0.000 2.103 145 K HA -0.151 4.168 4.320 -0.001 0.000 0.207 145 K C 0.995 177.293 176.600 -0.503 0.000 1.048 145 K CA 1.291 57.350 56.287 -0.379 0.000 0.930 145 K CB -0.037 32.142 32.500 -0.535 0.000 0.716 145 K HN 0.032 nan 8.250 nan 0.000 0.444 146 F N 0.057 120.022 119.950 0.026 0.000 2.641 146 F HA 0.307 4.833 4.527 -0.002 0.000 0.302 146 F C 1.119 176.960 175.800 0.068 0.000 1.098 146 F CA 0.175 58.209 58.000 0.058 0.000 1.318 146 F CB 0.731 39.797 39.000 0.110 0.000 1.035 146 F HN 0.233 nan 8.300 nan 0.000 0.551 147 G N 1.125 110.009 108.800 0.140 0.000 2.198 147 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.260 147 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.260 147 G C 0.082 175.074 174.900 0.153 0.000 1.025 147 G CA -0.136 45.034 45.100 0.116 0.000 0.769 147 G HN 0.171 nan 8.290 nan 0.000 0.507 148 I N 0.091 120.782 120.570 0.202 0.000 2.353 148 I HA 0.311 4.480 4.170 -0.001 0.000 0.293 148 I C 0.614 176.837 176.117 0.176 0.000 0.992 148 I CA -1.000 60.438 61.300 0.231 0.000 1.268 148 I CB 1.380 39.613 38.000 0.388 0.000 1.387 148 I HN 0.104 nan 8.210 nan 0.000 0.478 149 Q N 7.458 127.350 119.800 0.153 0.000 2.293 149 Q HA 0.250 4.589 4.340 -0.001 0.000 0.263 149 Q C -2.306 173.703 176.000 0.014 0.000 1.002 149 Q CA -1.097 54.758 55.803 0.087 0.000 0.910 149 Q CB 0.401 29.196 28.738 0.094 0.000 1.185 149 Q HN 0.316 nan 8.270 nan 0.000 0.401 150 P HA 0.142 nan 4.420 nan 0.000 0.281 150 P C -0.880 176.203 177.300 -0.361 0.000 1.252 150 P CA -0.194 62.787 63.100 -0.199 0.000 0.778 150 P CB 0.768 32.363 31.700 -0.175 0.000 0.895 151 I N 4.473 124.730 120.570 -0.521 0.000 2.378 151 I HA 0.378 4.547 4.170 -0.001 0.000 0.291 151 I C -0.065 175.701 176.117 -0.584 0.000 0.992 151 I CA -0.611 60.384 61.300 -0.509 0.000 1.154 151 I CB 0.263 37.944 38.000 -0.532 0.000 1.315 151 I HN 0.237 nan 8.210 nan 0.000 0.448 152 F N 5.532 125.408 119.950 -0.123 0.000 2.507 152 F HA 0.539 5.065 4.527 -0.002 0.000 0.327 152 F C 0.619 176.401 175.800 -0.030 0.000 1.068 152 F CA -0.733 57.213 58.000 -0.090 0.000 0.965 152 F CB 1.427 40.380 39.000 -0.077 0.000 1.192 152 F HN 0.182 nan 8.300 nan 0.000 0.476 153 I N 2.167 122.823 120.570 0.143 0.000 2.428 153 I HA 0.459 4.628 4.170 -0.001 0.000 0.289 153 I C -0.131 176.042 176.117 0.095 0.000 1.019 153 I CA -0.458 60.902 61.300 0.100 0.000 1.351 153 I CB 1.090 39.051 38.000 -0.064 0.000 1.412 153 I HN 0.648 nan 8.210 nan 0.000 0.513 154 A N 8.805 131.691 122.820 0.109 0.000 2.431 154 A HA 0.644 4.964 4.320 -0.001 0.000 0.318 154 A C -2.550 175.051 177.584 0.029 0.000 1.330 154 A CA -1.483 50.575 52.037 0.034 0.000 0.804 154 A CB 0.193 19.202 19.000 0.016 0.000 1.135 154 A HN 0.345 nan 8.150 nan 0.000 0.483 155 P HA 0.280 nan 4.420 nan 0.000 0.274 155 P C -2.171 175.112 177.300 -0.028 0.000 1.256 155 P CA -1.400 61.687 63.100 -0.021 0.000 0.795 155 P CB 0.397 32.069 31.700 -0.048 0.000 1.038 156 P HA -0.108 nan 4.420 nan 0.000 0.217 156 P C 1.110 178.393 177.300 -0.028 0.000 1.150 156 P CA 1.893 64.980 63.100 -0.023 0.000 0.832 156 P CB -0.684 31.003 31.700 -0.022 0.000 0.787 157 T N -3.281 111.251 114.554 -0.037 0.000 3.284 157 T HA 0.366 4.715 4.350 -0.001 0.000 0.252 157 T C 0.828 175.497 174.700 -0.051 0.000 1.144 157 T CA -0.254 61.823 62.100 -0.037 0.000 1.021 157 T CB -0.987 67.859 68.868 -0.037 0.000 0.984 157 T HN 0.053 nan 8.240 nan 0.000 0.545 158 A N 2.336 125.117 122.820 -0.065 0.000 2.546 158 A HA 0.485 4.804 4.320 -0.001 0.000 0.243 158 A C 0.952 178.468 177.584 -0.113 0.000 1.063 158 A CA -0.327 51.653 52.037 -0.096 0.000 0.757 158 A CB -0.101 18.826 19.000 -0.123 0.000 0.991 158 A HN 0.728 nan 8.150 nan 0.000 0.503 159 S N 1.940 117.572 115.700 -0.113 0.000 2.593 159 S HA 0.142 4.612 4.470 -0.001 0.000 0.269 159 S C 0.467 174.962 174.600 -0.175 0.000 1.334 159 S CA -0.004 58.134 58.200 -0.104 0.000 1.015 159 S CB 0.670 63.824 63.200 -0.078 0.000 0.912 159 S HN 0.627 nan 8.310 nan 0.000 0.541 160 D N 1.382 121.709 120.400 -0.121 0.000 2.133 160 D HA -0.145 4.494 4.640 -0.001 0.000 0.195 160 D C 2.068 178.284 176.300 -0.140 0.000 0.997 160 D CA 1.762 55.684 54.000 -0.130 0.000 0.840 160 D CB -0.204 40.669 40.800 0.122 0.000 0.947 160 D HN 0.855 nan 8.370 nan 0.000 0.452 161 E N 0.315 120.466 120.200 -0.082 0.000 2.152 161 E HA -0.090 4.259 4.350 -0.001 0.000 0.192 161 E C 1.920 178.434 176.600 -0.143 0.000 0.983 161 E CA 0.772 57.128 56.400 -0.074 0.000 0.818 161 E CB -0.922 28.752 29.700 -0.044 0.000 0.758 161 E HN 0.158 nan 8.360 nan 0.000 0.467 162 T N 2.396 116.844 114.554 -0.177 0.000 2.708 162 T HA -0.033 4.316 4.350 -0.001 0.000 0.266 162 T C 2.088 176.611 174.700 -0.295 0.000 1.037 162 T CA 1.172 63.139 62.100 -0.222 0.000 1.146 162 T CB -0.223 68.534 68.868 -0.185 0.000 0.865 162 T HN 0.107 nan 8.240 nan 0.000 0.435 163 L N 0.176 121.158 121.223 -0.402 0.000 2.217 163 L HA 0.012 4.351 4.340 -0.001 0.000 0.211 163 L C 2.852 179.485 176.870 -0.394 0.000 1.107 163 L CA 0.987 55.508 54.840 -0.532 0.000 0.783 163 L CB -0.497 40.965 42.059 -0.996 0.000 0.919 163 L HN 0.146 nan 8.230 nan 0.000 0.442 164 R N 0.286 120.631 120.500 -0.258 0.000 2.080 164 R HA -0.195 4.145 4.340 -0.001 0.000 0.236 164 R C 2.485 178.747 176.300 -0.064 0.000 1.137 164 R CA 1.665 57.774 56.100 0.015 0.000 0.943 164 R CB -0.474 29.869 30.300 0.071 0.000 0.846 164 R HN 0.372 nan 8.270 nan 0.000 0.431 165 A N 0.363 123.086 122.820 -0.162 0.000 1.908 165 A HA -0.141 4.178 4.320 -0.001 0.000 0.218 165 A C 2.336 179.732 177.584 -0.314 0.000 1.181 165 A CA 1.604 53.495 52.037 -0.243 0.000 0.627 165 A CB -0.646 18.148 19.000 -0.344 0.000 0.818 165 A HN 0.158 nan 8.150 nan 0.000 0.445 166 V N -0.154 119.558 119.914 -0.337 0.000 2.255 166 V HA -0.300 3.819 4.120 -0.001 0.000 0.247 166 V C 3.065 179.138 176.094 -0.036 0.000 1.051 166 V CA 2.208 64.374 62.300 -0.224 0.000 1.018 166 V CB -1.280 30.456 31.823 -0.144 0.000 0.641 166 V HN 0.637 nan 8.190 nan 0.000 0.445 167 A N -1.175 121.637 122.820 -0.012 0.000 1.898 167 A HA -0.275 4.044 4.320 -0.001 0.000 0.216 167 A C 2.259 179.873 177.584 0.050 0.000 1.181 167 A CA 2.022 54.091 52.037 0.054 0.000 0.620 167 A CB -0.488 18.581 19.000 0.114 0.000 0.819 167 A HN 0.607 nan 8.150 nan 0.000 0.442 168 Q N -0.690 119.125 119.800 0.026 0.000 2.083 168 Q HA -0.013 4.326 4.340 -0.001 0.000 0.198 168 Q C 1.858 177.887 176.000 0.048 0.000 0.969 168 Q CA 1.278 57.100 55.803 0.031 0.000 0.838 168 Q CB -0.076 28.670 28.738 0.015 0.000 0.900 168 Q HN 0.680 nan 8.270 nan 0.000 0.436 169 L N -0.574 120.681 121.223 0.053 0.000 2.316 169 L HA 0.279 4.618 4.340 -0.001 0.000 0.207 169 L C 1.305 178.328 176.870 0.256 0.000 1.070 169 L CA 0.089 55.016 54.840 0.146 0.000 0.820 169 L CB -0.187 41.972 42.059 0.167 0.000 0.992 169 L HN 0.109 nan 8.230 nan 0.000 0.466 170 G N 0.918 109.894 108.800 0.294 0.000 2.483 170 G HA2 0.321 4.280 3.960 -0.001 0.000 0.248 170 G HA3 0.321 4.280 3.960 -0.001 0.000 0.248 170 G C -0.514 174.463 174.900 0.128 0.000 1.248 170 G CA -0.102 45.178 45.100 0.300 0.000 0.838 170 G HN 0.072 nan 8.290 nan 0.000 0.566 171 K N -0.068 120.366 120.400 0.057 0.000 2.433 171 K HA 0.682 5.001 4.320 -0.001 0.000 0.252 171 K C 0.798 177.380 176.600 -0.030 0.000 1.015 171 K CA -0.179 56.136 56.287 0.047 0.000 0.860 171 K CB 2.200 34.743 32.500 0.072 0.000 1.359 171 K HN 0.892 nan 8.250 nan 0.000 0.452 172 G N 0.373 109.196 108.800 0.039 0.000 5.353 172 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.283 172 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.283 172 G C -0.745 174.193 174.900 0.062 0.000 1.457 172 G CA 0.745 45.823 45.100 -0.035 0.000 0.951 172 G HN 0.755 nan 8.290 nan 0.000 0.731 173 Y N -1.252 118.976 120.300 -0.121 0.000 2.670 173 Y HA 0.749 5.299 4.550 0.000 0.000 0.334 173 Y C -0.421 175.475 175.900 -0.007 0.000 1.185 173 Y CA -0.563 57.518 58.100 -0.031 0.000 1.053 173 Y CB 0.856 39.321 38.460 0.008 0.000 1.298 173 Y HN 0.348 nan 8.280 nan 0.000 0.459 174 T N 1.866 116.557 114.554 0.227 0.000 2.824 174 T HA 0.232 4.581 4.350 -0.001 0.000 0.280 174 T C -1.699 173.206 174.700 0.341 0.000 0.995 174 T CA -0.409 61.811 62.100 0.199 0.000 1.009 174 T CB 0.750 69.690 68.868 0.120 0.000 0.955 174 T HN 0.586 nan 8.240 nan 0.000 0.452 175 Y N 3.858 124.280 120.300 0.203 0.000 2.477 175 Y HA 0.478 5.028 4.550 0.000 0.000 0.349 175 Y C -0.774 175.191 175.900 0.109 0.000 0.977 175 Y CA -1.575 56.650 58.100 0.207 0.000 1.214 175 Y CB 0.181 38.753 38.460 0.187 0.000 1.124 175 Y HN 0.406 nan 8.280 nan 0.000 0.521 176 L N 8.270 129.563 121.223 0.117 0.000 2.261 176 L HA 0.354 4.693 4.340 -0.001 0.000 0.289 176 L C -1.014 175.938 176.870 0.136 0.000 1.059 176 L CA -0.433 54.471 54.840 0.106 0.000 0.816 176 L CB 0.683 42.751 42.059 0.015 0.000 1.191 176 L HN 0.710 nan 8.230 nan 0.000 0.431 177 L N 4.611 125.977 121.223 0.239 0.000 2.255 177 L HA 0.551 4.890 4.340 -0.001 0.000 0.289 177 L C -0.303 176.606 176.870 0.065 0.000 1.046 177 L CA 0.154 55.140 54.840 0.244 0.000 0.816 177 L CB 1.138 43.329 42.059 0.220 0.000 1.197 177 L HN 0.678 nan 8.230 nan 0.000 0.427 178 S N 5.440 121.186 115.700 0.076 0.000 2.640 178 S HA 0.460 4.929 4.470 -0.001 0.000 0.320 178 S C 0.153 174.763 174.600 0.018 0.000 1.097 178 S CA -0.829 57.386 58.200 0.025 0.000 1.092 178 S CB 0.754 63.984 63.200 0.051 0.000 0.988 178 S HN 0.820 nan 8.310 nan 0.000 0.470 179 R N 3.324 123.753 120.500 -0.118 0.000 4.680 179 R HA 0.555 4.894 4.340 -0.001 0.000 0.222 179 R C 0.262 176.582 176.300 0.032 0.000 1.803 179 R CA 0.109 56.141 56.100 -0.112 0.000 1.560 179 R CB -0.381 29.735 30.300 -0.308 0.000 1.412 179 R HN 0.682 nan 8.270 nan 0.000 0.815 190 N N 0.048 118.764 118.700 0.027 0.000 2.457 190 N HA -0.033 4.706 4.740 -0.001 0.000 0.180 190 N C 2.198 177.773 175.510 0.109 0.000 1.050 190 N CA 1.229 54.327 53.050 0.081 0.000 0.906 190 N CB -0.137 38.400 38.487 0.082 0.000 0.968 190 N HN 0.661 nan 8.380 nan 0.000 0.445 191 M N 1.511 121.125 119.600 0.023 0.000 2.082 191 M HA -0.060 4.420 4.480 -0.001 0.000 0.258 191 M C -0.282 176.066 176.300 0.080 0.000 1.069 191 M CA 1.879 57.193 55.300 0.023 0.000 1.102 191 M CB -2.484 30.110 32.600 -0.009 0.000 1.336 191 M HN 0.003 nan 8.290 nan 0.000 0.404 192 P HA -0.112 nan 4.420 nan 0.000 0.216 192 P C 1.817 179.155 177.300 0.064 0.000 1.153 192 P CA 1.854 64.984 63.100 0.050 0.000 0.858 192 P CB -0.303 31.416 31.700 0.031 0.000 0.789 193 V N -0.816 119.148 119.914 0.084 0.000 2.307 193 V HA -0.263 3.856 4.120 -0.001 0.000 0.245 193 V C 2.419 178.542 176.094 0.048 0.000 1.045 193 V CA 1.767 64.103 62.300 0.060 0.000 1.024 193 V CB -1.327 30.531 31.823 0.059 0.000 0.651 193 V HN 0.267 nan 8.190 nan 0.000 0.449 194 H N -0.098 118.976 119.070 0.008 0.000 2.352 194 H HA -0.142 4.413 4.556 -0.002 0.000 0.299 194 H C 2.356 177.692 175.328 0.012 0.000 1.097 194 H CA 1.664 57.717 56.048 0.008 0.000 1.311 194 H CB -0.056 29.710 29.762 0.008 0.000 1.377 194 H HN 0.475 nan 8.280 nan 0.000 0.504 195 A N 1.013 123.917 122.820 0.140 0.000 1.902 195 A HA -0.141 4.178 4.320 -0.001 0.000 0.217 195 A C 2.428 180.047 177.584 0.059 0.000 1.181 195 A CA 1.248 53.336 52.037 0.085 0.000 0.623 195 A CB -0.611 18.427 19.000 0.063 0.000 0.818 195 A HN 0.268 nan 8.150 nan 0.000 0.443 196 L N -0.332 120.916 121.223 0.041 0.000 2.072 196 L HA 0.023 4.362 4.340 -0.001 0.000 0.205 196 L C 2.265 179.145 176.870 0.016 0.000 1.079 196 L CA 1.382 56.235 54.840 0.022 0.000 0.752 196 L CB -0.615 41.449 42.059 0.008 0.000 0.906 196 L HN 0.392 nan 8.230 nan 0.000 0.436 197 L N -0.580 120.641 121.223 -0.004 0.000 2.012 197 L HA -0.256 4.084 4.340 -0.001 0.000 0.210 197 L C 2.538 179.412 176.870 0.008 0.000 1.073 197 L CA 1.716 56.542 54.840 -0.022 0.000 0.748 197 L CB -0.628 41.383 42.059 -0.080 0.000 0.891 197 L HN 0.359 nan 8.230 nan 0.000 0.431 198 E N -0.405 119.810 120.200 0.025 0.000 2.072 198 E HA -0.245 4.104 4.350 -0.001 0.000 0.191 198 E C 2.284 178.928 176.600 0.074 0.000 0.985 198 E CA 0.867 57.293 56.400 0.044 0.000 0.801 198 E CB -0.079 29.652 29.700 0.053 0.000 0.750 198 E HN 0.338 nan 8.360 nan 0.000 0.452 199 R N 0.856 121.415 120.500 0.098 0.000 2.083 199 R HA -0.129 4.210 4.340 -0.001 0.000 0.237 199 R C 2.430 178.881 176.300 0.251 0.000 1.137 199 R CA 1.066 57.276 56.100 0.184 0.000 0.951 199 R CB -0.204 30.177 30.300 0.136 0.000 0.851 199 R HN 0.129 nan 8.270 nan 0.000 0.434 200 L N 0.306 121.605 121.223 0.126 0.000 2.083 200 L HA -0.234 4.105 4.340 -0.001 0.000 0.209 200 L C 2.556 179.505 176.870 0.131 0.000 1.083 200 L CA 1.511 56.416 54.840 0.109 0.000 0.752 200 L CB -0.352 41.730 42.059 0.038 0.000 0.899 200 L HN 0.360 nan 8.230 nan 0.000 0.433 201 Q N -0.829 119.023 119.800 0.087 0.000 2.119 201 Q HA -0.274 4.065 4.340 -0.001 0.000 0.201 201 Q C 2.174 178.213 176.000 0.066 0.000 0.972 201 Q CA 1.438 57.278 55.803 0.061 0.000 0.847 201 Q CB -0.096 28.660 28.738 0.029 0.000 0.903 201 Q HN 0.346 nan 8.270 nan 0.000 0.433 202 Q N 0.387 120.233 119.800 0.077 0.000 2.119 202 Q HA -0.115 4.224 4.340 -0.001 0.000 0.201 202 Q C 1.198 177.144 176.000 -0.090 0.000 0.972 202 Q CA 1.502 57.296 55.803 -0.015 0.000 0.847 202 Q CB -0.181 28.529 28.738 -0.048 0.000 0.903 202 Q HN 0.351 nan 8.270 nan 0.000 0.433 203 F N 0.532 120.478 119.950 -0.006 0.000 2.748 203 F HA 0.057 4.582 4.527 -0.002 0.000 0.299 203 F C 0.468 176.265 175.800 -0.005 0.000 1.154 203 F CA 0.872 58.867 58.000 -0.009 0.000 1.446 203 F CB 0.088 39.080 39.000 -0.014 0.000 1.112 203 F HN 0.133 nan 8.300 nan 0.000 0.584 204 D N 0.051 120.530 120.400 0.132 0.000 2.775 204 D HA -0.180 4.459 4.640 -0.001 0.000 0.235 204 D C 0.181 176.538 176.300 0.094 0.000 1.120 204 D CA 0.451 54.501 54.000 0.085 0.000 0.708 204 D CB -1.001 39.834 40.800 0.057 0.000 1.084 204 D HN 0.275 nan 8.370 nan 0.000 0.434 205 A N -0.006 122.876 122.820 0.103 0.000 2.313 205 A HA 0.648 4.967 4.320 -0.001 0.000 0.261 205 A C -1.941 175.678 177.584 0.059 0.000 1.090 205 A CA -0.812 51.270 52.037 0.076 0.000 0.807 205 A CB 0.329 19.365 19.000 0.059 0.000 1.055 205 A HN 0.221 nan 8.150 nan 0.000 0.492 206 P HA 0.275 nan 4.420 nan 0.000 0.272 206 P C -2.510 174.803 177.300 0.021 0.000 1.240 206 P CA -0.988 62.150 63.100 0.062 0.000 0.791 206 P CB -0.484 31.262 31.700 0.076 0.000 0.978 207 P HA 0.036 nan 4.420 nan 0.000 0.266 207 P C -0.686 176.531 177.300 -0.138 0.000 1.193 207 P CA 0.481 63.461 63.100 -0.201 0.000 0.770 207 P CB 0.134 31.485 31.700 -0.582 0.000 0.836 208 A N 3.746 126.483 122.820 -0.138 0.000 2.301 208 A HA 0.533 4.852 4.320 -0.001 0.000 0.298 208 A C -0.405 177.103 177.584 -0.125 0.000 1.185 208 A CA -0.562 51.434 52.037 -0.068 0.000 0.830 208 A CB -0.087 18.877 19.000 -0.060 0.000 1.112 208 A HN 0.489 nan 8.150 nan 0.000 0.508 209 L N 3.183 124.340 121.223 -0.109 0.000 2.296 209 L HA 0.366 4.705 4.340 -0.001 0.000 0.286 209 L C -0.449 176.281 176.870 -0.233 0.000 1.023 209 L CA -0.411 54.304 54.840 -0.208 0.000 0.812 209 L CB 1.382 43.211 42.059 -0.383 0.000 1.223 209 L HN 0.589 nan 8.230 nan 0.000 0.421 210 L N 2.915 124.032 121.223 -0.176 0.000 2.360 210 L HA 0.245 4.585 4.340 -0.001 0.000 0.276 210 L C 1.099 177.833 176.870 -0.227 0.000 1.121 210 L CA 0.165 54.916 54.840 -0.148 0.000 0.845 210 L CB 1.013 43.039 42.059 -0.056 0.000 1.143 210 L HN 0.865 nan 8.230 nan 0.000 0.452 211 G N 3.010 111.621 108.800 -0.316 0.000 3.104 211 G HA2 0.059 4.018 3.960 -0.001 0.000 0.237 211 G HA3 0.059 4.018 3.960 -0.001 0.000 0.237 211 G C -0.247 174.693 174.900 0.067 0.000 1.035 211 G CA -0.047 44.800 45.100 -0.421 0.000 0.844 211 G HN 0.356 nan 8.290 nan 0.000 0.531 212 F N 1.304 121.274 119.950 0.033 0.000 2.436 212 F HA 0.511 5.037 4.527 -0.002 0.000 0.340 212 F C 1.133 176.973 175.800 0.066 0.000 1.113 212 F CA 0.228 58.288 58.000 0.101 0.000 1.022 212 F CB 1.916 40.988 39.000 0.119 0.000 1.128 212 F HN 0.172 nan 8.300 nan 0.000 0.466 213 G N 5.657 114.209 108.800 -0.414 0.000 2.203 213 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.263 213 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.263 213 G C -0.091 174.801 174.900 -0.012 0.000 1.012 213 G CA 0.051 45.045 45.100 -0.177 0.000 0.749 213 G HN 0.500 nan 8.290 nan 0.000 0.512 214 I N 1.805 122.383 120.570 0.013 0.000 2.308 214 I HA 0.303 4.472 4.170 -0.001 0.000 0.293 214 I C 1.334 177.530 176.117 0.132 0.000 1.078 214 I CA 0.905 62.251 61.300 0.078 0.000 1.292 214 I CB 0.793 38.848 38.000 0.092 0.000 1.423 214 I HN 0.334 nan 8.210 nan 0.000 0.493 215 S N 4.223 120.006 115.700 0.138 0.000 2.679 215 S HA 0.268 4.737 4.470 -0.001 0.000 0.258 215 S C 0.316 175.074 174.600 0.264 0.000 1.068 215 S CA -0.416 57.912 58.200 0.214 0.000 1.115 215 S CB 0.818 64.076 63.200 0.096 0.000 1.078 215 S HN 0.492 nan 8.310 nan 0.000 0.603 216 E N 1.775 122.064 120.200 0.148 0.000 2.227 216 E HA 0.446 4.795 4.350 -0.001 0.000 0.268 216 E C -2.377 174.231 176.600 0.012 0.000 0.907 216 E CA -2.544 53.919 56.400 0.105 0.000 0.786 216 E CB 1.341 31.081 29.700 0.067 0.000 1.191 216 E HN -0.097 nan 8.360 nan 0.000 0.411 217 P HA -0.204 nan 4.420 nan 0.000 0.216 217 P C 1.066 178.324 177.300 -0.069 0.000 1.153 217 P CA 2.219 65.242 63.100 -0.128 0.000 0.858 217 P CB 0.228 31.849 31.700 -0.132 0.000 0.789 218 A N -0.548 122.255 122.820 -0.029 0.000 1.978 218 A HA -0.278 4.041 4.320 -0.001 0.000 0.220 218 A C 2.192 179.775 177.584 -0.002 0.000 1.170 218 A CA 1.652 53.682 52.037 -0.012 0.000 0.636 218 A CB -1.209 17.792 19.000 0.002 0.000 0.810 218 A HN 0.249 nan 8.150 nan 0.000 0.448 219 Q N -0.636 119.168 119.800 0.007 0.000 2.119 219 Q HA -0.082 4.257 4.340 -0.001 0.000 0.201 219 Q C 2.119 178.126 176.000 0.011 0.000 0.972 219 Q CA 1.439 57.254 55.803 0.021 0.000 0.847 219 Q CB -0.316 28.447 28.738 0.041 0.000 0.903 219 Q HN 0.513 nan 8.270 nan 0.000 0.433 220 V N 1.396 121.306 119.914 -0.006 0.000 2.261 220 V HA -0.309 3.810 4.120 -0.001 0.000 0.246 220 V C 2.281 178.366 176.094 -0.014 0.000 1.047 220 V CA 2.114 64.408 62.300 -0.009 0.000 1.015 220 V CB -0.568 31.221 31.823 -0.057 0.000 0.642 220 V HN 0.323 nan 8.190 nan 0.000 0.446 221 K N -0.222 120.163 120.400 -0.026 0.000 2.044 221 K HA -0.290 4.029 4.320 -0.001 0.000 0.210 221 K C 2.262 178.858 176.600 -0.006 0.000 1.049 221 K CA 2.067 58.343 56.287 -0.018 0.000 0.927 221 K CB -0.197 32.291 32.500 -0.021 0.000 0.713 221 K HN 0.533 nan 8.250 nan 0.000 0.443 222 Q N -0.342 119.459 119.800 0.001 0.000 2.124 222 Q HA -0.147 4.192 4.340 -0.001 0.000 0.202 222 Q C 2.105 178.106 176.000 0.001 0.000 0.977 222 Q CA 1.623 57.432 55.803 0.011 0.000 0.850 222 Q CB -0.184 28.567 28.738 0.022 0.000 0.901 222 Q HN 0.459 nan 8.270 nan 0.000 0.429 223 A N 0.755 123.572 122.820 -0.005 0.000 1.902 223 A HA -0.185 4.134 4.320 -0.001 0.000 0.217 223 A C 2.031 179.591 177.584 -0.040 0.000 1.181 223 A CA 1.264 53.287 52.037 -0.022 0.000 0.623 223 A CB -0.607 18.382 19.000 -0.018 0.000 0.818 223 A HN 0.333 nan 8.150 nan 0.000 0.443 224 I N -0.775 119.779 120.570 -0.026 0.000 2.315 224 I HA -0.217 3.953 4.170 -0.001 0.000 0.248 224 I C 2.470 178.569 176.117 -0.030 0.000 1.117 224 I CA 1.370 62.653 61.300 -0.028 0.000 1.404 224 I CB -0.400 37.593 38.000 -0.012 0.000 1.071 224 I HN 0.422 nan 8.210 nan 0.000 0.419 225 E N 1.002 121.192 120.200 -0.018 0.000 2.072 225 E HA -0.183 4.166 4.350 -0.001 0.000 0.191 225 E C 2.280 178.867 176.600 -0.021 0.000 0.985 225 E CA 1.214 57.611 56.400 -0.005 0.000 0.801 225 E CB -0.143 29.566 29.700 0.015 0.000 0.750 225 E HN 0.484 nan 8.360 nan 0.000 0.452 226 A N -0.028 122.755 122.820 -0.062 0.000 2.121 226 A HA 0.048 4.367 4.320 -0.001 0.000 0.218 226 A C 1.806 179.227 177.584 -0.272 0.000 1.154 226 A CA 1.337 53.240 52.037 -0.223 0.000 0.679 226 A CB -0.278 18.577 19.000 -0.241 0.000 0.795 226 A HN 0.403 nan 8.150 nan 0.000 0.458 227 G N -2.898 105.816 108.800 -0.143 0.000 2.192 227 G HA2 0.209 4.168 3.960 -0.001 0.000 0.193 227 G HA3 0.209 4.168 3.960 -0.001 0.000 0.193 227 G C 0.385 175.220 174.900 -0.109 0.000 0.999 227 G CA 0.158 45.188 45.100 -0.117 0.000 0.659 227 G HN 1.453 nan 8.290 nan 0.000 0.503 228 A N 0.318 123.072 122.820 -0.110 0.000 2.406 228 A HA 0.779 5.098 4.320 -0.001 0.000 0.243 228 A C 1.752 179.269 177.584 -0.112 0.000 1.082 228 A CA 1.025 52.996 52.037 -0.109 0.000 0.786 228 A CB 0.507 19.450 19.000 -0.095 0.000 1.029 228 A HN 1.696 nan 8.150 nan 0.000 0.495 229 A N 0.585 123.305 122.820 -0.167 0.000 2.119 229 A HA 0.476 4.795 4.320 -0.001 0.000 0.216 229 A C 1.197 178.732 177.584 -0.083 0.000 1.152 229 A CA 1.649 53.560 52.037 -0.210 0.000 0.708 229 A CB -0.597 18.086 19.000 -0.530 0.000 0.805 229 A HN 2.370 nan 8.150 nan 0.000 0.460 230 G N -3.049 105.711 108.800 -0.067 0.000 2.323 230 G HA2 0.612 4.572 3.960 -0.001 0.000 0.291 230 G HA3 0.612 4.572 3.960 -0.001 0.000 0.291 230 G C -1.267 173.609 174.900 -0.040 0.000 1.278 230 G CA 0.011 45.107 45.100 -0.006 0.000 0.860 230 G HN 1.241 nan 8.290 nan 0.000 0.504 231 A N -0.903 121.916 122.820 -0.001 0.000 2.539 231 A HA 0.874 5.193 4.320 -0.001 0.000 0.296 231 A C -1.130 176.430 177.584 -0.040 0.000 1.073 231 A CA -0.583 51.444 52.037 -0.017 0.000 0.700 231 A CB 1.359 20.391 19.000 0.053 0.000 1.296 231 A HN 0.987 nan 8.150 nan 0.000 0.405 232 I N 0.836 121.343 120.570 -0.106 0.000 2.474 232 I HA 0.499 4.668 4.170 -0.001 0.000 0.294 232 I C 0.153 176.275 176.117 0.008 0.000 1.005 232 I CA -0.511 60.717 61.300 -0.121 0.000 1.113 232 I CB 2.300 40.196 38.000 -0.173 0.000 1.289 232 I HN 0.519 nan 8.210 nan 0.000 0.436 233 S N 3.614 119.361 115.700 0.078 0.000 2.566 233 S HA 0.555 5.025 4.470 -0.001 0.000 0.324 233 S C 0.528 175.247 174.600 0.199 0.000 1.081 233 S CA -0.402 57.919 58.200 0.203 0.000 1.105 233 S CB 0.974 64.440 63.200 0.444 0.000 0.981 233 S HN 0.836 nan 8.310 nan 0.000 0.464 234 G N 2.886 111.751 108.800 0.109 0.000 2.629 234 G HA2 -0.022 3.937 3.960 -0.001 0.000 0.213 234 G HA3 -0.022 3.937 3.960 -0.001 0.000 0.213 234 G C 1.438 176.428 174.900 0.149 0.000 1.425 234 G CA 0.679 45.830 45.100 0.084 0.000 0.929 234 G HN 0.670 nan 8.290 nan 0.000 0.527 235 S N 0.998 116.710 115.700 0.020 0.000 2.380 235 S HA -0.176 4.293 4.470 -0.001 0.000 0.229 235 S C 2.653 177.265 174.600 0.020 0.000 1.043 235 S CA 1.662 59.867 58.200 0.009 0.000 1.038 235 S CB -0.488 62.674 63.200 -0.064 0.000 0.872 235 S HN 0.648 nan 8.310 nan 0.000 0.456 236 A N 0.512 123.349 122.820 0.028 0.000 1.968 236 A HA 0.018 4.337 4.320 -0.001 0.000 0.217 236 A C 2.270 179.757 177.584 -0.162 0.000 1.169 236 A CA 1.213 53.197 52.037 -0.089 0.000 0.638 236 A CB -0.541 18.439 19.000 -0.032 0.000 0.812 236 A HN 0.372 nan 8.150 nan 0.000 0.446 237 V N -0.462 119.500 119.914 0.081 0.000 2.323 237 V HA -0.184 3.935 4.120 -0.001 0.000 0.244 237 V C 2.533 178.659 176.094 0.053 0.000 1.041 237 V CA 1.821 64.193 62.300 0.121 0.000 1.025 237 V CB -0.801 31.180 31.823 0.264 0.000 0.656 237 V HN 0.347 nan 8.190 nan 0.000 0.451 238 V N 0.116 120.078 119.914 0.080 0.000 2.343 238 V HA -0.272 3.847 4.120 -0.001 0.000 0.247 238 V C 2.501 178.597 176.094 0.005 0.000 1.051 238 V CA 2.174 64.506 62.300 0.054 0.000 1.036 238 V CB -0.753 31.133 31.823 0.104 0.000 0.654 238 V HN 0.486 nan 8.190 nan 0.000 0.451 239 K N 0.528 120.912 120.400 -0.027 0.000 2.113 239 K HA -0.156 4.163 4.320 -0.001 0.000 0.208 239 K C 1.771 178.333 176.600 -0.064 0.000 1.047 239 K CA 1.697 57.947 56.287 -0.062 0.000 0.928 239 K CB -0.548 31.894 32.500 -0.096 0.000 0.716 239 K HN 0.491 nan 8.250 nan 0.000 0.446 240 I N -0.071 120.462 120.570 -0.063 0.000 2.252 240 I HA -0.255 3.914 4.170 -0.001 0.000 0.245 240 I C 2.020 178.188 176.117 0.085 0.000 1.102 240 I CA 1.084 62.389 61.300 0.008 0.000 1.385 240 I CB -0.211 37.785 38.000 -0.006 0.000 1.064 240 I HN 0.107 nan 8.210 nan 0.000 0.414 241 I N 0.560 121.157 120.570 0.044 0.000 2.163 241 I HA -0.331 3.838 4.170 -0.001 0.000 0.243 241 I C 2.623 178.755 176.117 0.024 0.000 1.085 241 I CA 1.644 62.971 61.300 0.044 0.000 1.347 241 I CB -0.446 37.565 38.000 0.019 0.000 1.044 241 I HN 0.288 nan 8.210 nan 0.000 0.408 242 E N 0.466 120.659 120.200 -0.011 0.000 2.110 242 E HA -0.206 4.144 4.350 -0.001 0.000 0.193 242 E C 2.033 178.587 176.600 -0.076 0.000 0.988 242 E CA 1.694 58.072 56.400 -0.037 0.000 0.804 242 E CB 0.086 29.759 29.700 -0.045 0.000 0.745 242 E HN 0.424 nan 8.360 nan 0.000 0.458 243 T N -0.252 114.222 114.554 -0.132 0.000 2.867 243 T HA -0.086 4.263 4.350 -0.001 0.000 0.268 243 T C 0.738 175.160 174.700 -0.464 0.000 1.057 243 T CA 0.878 62.793 62.100 -0.309 0.000 1.136 243 T CB -0.077 68.538 68.868 -0.421 0.000 0.874 243 T HN 0.258 nan 8.240 nan 0.000 0.466 244 H N 0.380 119.434 119.070 -0.025 0.000 2.481 244 H HA 0.373 4.928 4.556 -0.001 0.000 0.273 244 H C 1.371 176.689 175.328 -0.017 0.000 1.145 244 H CA -0.283 55.754 56.048 -0.019 0.000 0.964 244 H CB -0.100 29.652 29.762 -0.017 0.000 1.722 244 H HN 0.258 nan 8.280 nan 0.000 0.573 245 L N 0.902 122.150 121.223 0.041 0.000 2.081 245 L HA -0.249 4.090 4.340 -0.001 0.000 0.212 245 L C 2.202 179.089 176.870 0.029 0.000 1.080 245 L CA 1.774 56.629 54.840 0.025 0.000 0.754 245 L CB -0.114 41.943 42.059 -0.003 0.000 0.893 245 L HN 0.345 nan 8.230 nan 0.000 0.433 246 D N -1.528 118.890 120.400 0.029 0.000 2.310 246 D HA -0.162 4.477 4.640 -0.001 0.000 0.212 246 D C 0.750 177.071 176.300 0.035 0.000 0.965 246 D CA 0.609 54.624 54.000 0.025 0.000 0.879 246 D CB -0.389 40.422 40.800 0.019 0.000 0.921 246 D HN 0.194 nan 8.370 nan 0.000 0.510 247 N N -0.123 118.611 118.700 0.057 0.000 2.675 247 N HA 0.206 4.946 4.740 -0.001 0.000 0.254 247 N C -2.357 173.170 175.510 0.027 0.000 1.224 247 N CA -1.788 51.287 53.050 0.042 0.000 0.777 247 N CB 1.845 40.364 38.487 0.054 0.000 1.256 247 N HN -0.298 nan 8.380 nan 0.000 0.531 248 P HA -0.086 nan 4.420 nan 0.000 0.216 248 P C 0.997 178.290 177.300 -0.011 0.000 1.150 248 P CA 1.338 64.441 63.100 0.005 0.000 0.843 248 P CB 0.360 32.061 31.700 0.001 0.000 0.787 249 A N -0.484 122.326 122.820 -0.017 0.000 1.930 249 A HA -0.189 4.131 4.320 -0.001 0.000 0.217 249 A C 2.239 179.788 177.584 -0.057 0.000 1.175 249 A CA 1.501 53.521 52.037 -0.029 0.000 0.627 249 A CB -0.976 18.011 19.000 -0.023 0.000 0.815 249 A HN 0.101 nan 8.150 nan 0.000 0.443 250 K N -0.738 119.612 120.400 -0.083 0.000 2.228 250 K HA -0.066 4.253 4.320 -0.001 0.000 0.202 250 K C 2.177 178.610 176.600 -0.279 0.000 1.051 250 K CA 0.816 56.990 56.287 -0.188 0.000 0.960 250 K CB -0.099 32.260 32.500 -0.234 0.000 0.743 250 K HN 0.617 nan 8.250 nan 0.000 0.458 251 Q N 0.564 120.277 119.800 -0.145 0.000 2.045 251 Q HA -0.202 4.137 4.340 -0.001 0.000 0.206 251 Q C 2.099 178.066 176.000 -0.055 0.000 0.991 251 Q CA 1.797 57.562 55.803 -0.062 0.000 0.851 251 Q CB -0.137 28.610 28.738 0.015 0.000 0.911 251 Q HN 0.303 nan 8.270 nan 0.000 0.418 252 L N -0.052 121.145 121.223 -0.043 0.000 2.027 252 L HA -0.161 4.178 4.340 -0.001 0.000 0.206 252 L C 2.796 179.652 176.870 -0.024 0.000 1.074 252 L CA 1.603 56.431 54.840 -0.020 0.000 0.745 252 L CB -1.105 40.945 42.059 -0.016 0.000 0.898 252 L HN 0.431 nan 8.230 nan 0.000 0.433 253 T N -3.313 111.210 114.554 -0.051 0.000 2.821 253 T HA -0.125 4.224 4.350 -0.001 0.000 0.267 253 T C 1.725 176.402 174.700 -0.038 0.000 1.046 253 T CA 0.844 62.919 62.100 -0.042 0.000 1.139 253 T CB -0.174 68.662 68.868 -0.054 0.000 0.871 253 T HN 0.211 nan 8.240 nan 0.000 0.454 254 E N 1.427 121.577 120.200 -0.084 0.000 2.072 254 E HA 0.061 4.411 4.350 -0.001 0.000 0.191 254 E C 2.345 178.979 176.600 0.058 0.000 0.985 254 E CA 0.707 57.081 56.400 -0.043 0.000 0.801 254 E CB -0.469 29.145 29.700 -0.143 0.000 0.750 254 E HN 0.520 nan 8.360 nan 0.000 0.452 255 L N 0.689 121.946 121.223 0.057 0.000 2.042 255 L HA -0.183 4.156 4.340 -0.001 0.000 0.210 255 L C 2.551 179.503 176.870 0.137 0.000 1.076 255 L CA 1.293 56.211 54.840 0.130 0.000 0.749 255 L CB -0.522 41.594 42.059 0.095 0.000 0.893 255 L HN 0.060 nan 8.230 nan 0.000 0.432 256 A N 0.083 122.948 122.820 0.074 0.000 1.902 256 A HA -0.200 4.119 4.320 -0.001 0.000 0.217 256 A C 2.082 179.699 177.584 0.055 0.000 1.181 256 A CA 1.852 53.922 52.037 0.056 0.000 0.623 256 A CB -0.538 18.477 19.000 0.026 0.000 0.818 256 A HN 0.420 nan 8.150 nan 0.000 0.443 257 N N -0.850 117.887 118.700 0.061 0.000 2.084 257 N HA -0.139 4.600 4.740 -0.001 0.000 0.190 257 N C 1.422 176.982 175.510 0.083 0.000 1.030 257 N CA 1.553 54.636 53.050 0.054 0.000 0.849 257 N CB -0.652 37.866 38.487 0.051 0.000 1.012 257 N HN 0.524 nan 8.380 nan 0.000 0.423 258 F N 1.911 121.854 119.950 -0.012 0.000 2.134 258 F HA -0.120 4.409 4.527 0.002 0.000 0.299 258 F C 2.164 177.928 175.800 -0.060 0.000 1.097 258 F CA 1.226 59.212 58.000 -0.022 0.000 1.264 258 F CB -0.646 38.363 39.000 0.015 0.000 1.001 258 F HN -0.058 nan 8.300 nan 0.000 0.479 259 T N 0.068 114.585 114.554 -0.060 0.000 2.821 259 T HA -0.200 4.149 4.350 -0.001 0.000 0.267 259 T C 1.841 176.413 174.700 -0.212 0.000 1.046 259 T CA 1.663 63.693 62.100 -0.117 0.000 1.139 259 T CB -0.256 68.685 68.868 0.122 0.000 0.871 259 T HN 0.379 nan 8.240 nan 0.000 0.454 260 Q N 0.535 120.262 119.800 -0.122 0.000 2.079 260 Q HA 0.017 4.357 4.340 -0.001 0.000 0.200 260 Q C 2.721 178.609 176.000 -0.187 0.000 0.974 260 Q CA 1.401 57.136 55.803 -0.113 0.000 0.840 260 Q CB -0.302 28.403 28.738 -0.056 0.000 0.898 260 Q HN 0.546 nan 8.270 nan 0.000 0.430 261 A N 0.761 123.449 122.820 -0.220 0.000 1.877 261 A HA -0.194 4.125 4.320 -0.001 0.000 0.216 261 A C 2.053 179.405 177.584 -0.387 0.000 1.186 261 A CA 1.420 53.314 52.037 -0.238 0.000 0.620 261 A CB -0.432 18.466 19.000 -0.170 0.000 0.822 261 A HN 0.254 nan 8.150 nan 0.000 0.443 262 M N -0.621 118.559 119.600 -0.700 0.000 2.159 262 M HA -0.115 4.364 4.480 -0.001 0.000 0.263 262 M C 2.041 177.911 176.300 -0.716 0.000 1.063 262 M CA 1.955 56.684 55.300 -0.951 0.000 1.110 262 M CB -1.021 30.447 32.600 -1.886 0.000 1.374 262 M HN 0.452 nan 8.290 nan 0.000 0.411 263 K N 1.032 121.124 120.400 -0.514 0.000 2.155 263 K HA -0.094 4.225 4.320 -0.001 0.000 0.203 263 K C 1.896 178.416 176.600 -0.134 0.000 1.052 263 K CA 1.358 57.522 56.287 -0.204 0.000 0.948 263 K CB -0.281 32.181 32.500 -0.063 0.000 0.728 263 K HN 0.231 nan 8.250 nan 0.000 0.448 264 K N -0.147 120.163 120.400 -0.151 0.000 2.103 264 K HA -0.084 4.235 4.320 -0.001 0.000 0.207 264 K C 1.670 178.215 176.600 -0.093 0.000 1.048 264 K CA 1.367 57.595 56.287 -0.100 0.000 0.930 264 K CB -0.287 32.157 32.500 -0.093 0.000 0.716 264 K HN 0.207 nan 8.250 nan 0.000 0.444 265 A N 0.589 123.330 122.820 -0.132 0.000 2.216 265 A HA -0.082 4.237 4.320 -0.001 0.000 0.214 265 A C 1.863 179.407 177.584 -0.067 0.000 1.160 265 A CA 1.645 53.621 52.037 -0.101 0.000 0.725 265 A CB -0.743 18.179 19.000 -0.130 0.000 0.784 265 A HN 0.608 nan 8.150 nan 0.000 0.472 266 T N -2.409 112.111 114.554 -0.057 0.000 3.148 266 T HA 0.146 4.495 4.350 -0.001 0.000 0.253 266 T C 0.650 175.347 174.700 -0.005 0.000 1.134 266 T CA 0.268 62.360 62.100 -0.013 0.000 1.051 266 T CB -0.243 68.640 68.868 0.024 0.000 0.959 266 T HN 0.434 nan 8.240 nan 0.000 0.525 267 K N 1.124 121.514 120.400 -0.016 0.000 2.095 267 K HA 0.720 5.039 4.320 -0.001 0.000 0.252 267 K C -0.051 176.544 176.600 -0.008 0.000 0.977 267 K CA -0.907 55.375 56.287 -0.008 0.000 0.900 267 K CB 1.093 33.585 32.500 -0.013 0.000 1.060 267 K HN 0.214 nan 8.250 nan 0.000 0.449 268 I N 0.000 120.569 120.570 -0.002 0.000 2.984 268 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 268 I CA 0.000 61.300 61.300 -0.001 0.000 1.566 268 I CB 0.000 37.998 38.000 -0.004 0.000 1.214 268 I HN 0.000 nan 8.210 nan 0.000 0.494