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 3lxs_1_C DATA FIRST_RESID 1 DATA SEQUENCE APAAVDWRAR GAVTAVKDQG QcGSCWAFSA IGNVECQWFL AGHPLTNLSE DATA SEQUENCE QMLVScDKTD SGcSGGLMNN AFEWIVQENN GAVYTEDSYP YASGEGISPP DATA SEQUENCE cTTSGHTVGA TITGHVELPQ DEAQIAAWLA VNGPVAVAVD ASSWMTYTGG DATA SEQUENCE VMTScVSEQL DHGVLLVGYN DSAAVPYWII KNSWTTQWGE EGYIRIAKGS DATA SEQUENCE NQcLVKEEAS SAVVG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.627 177.584 0.072 0.000 1.274 1 A CA 0.000 52.077 52.037 0.067 0.000 0.836 1 A CB 0.000 19.046 19.000 0.077 0.000 0.831 2 P HA 0.514 nan 4.420 nan 0.000 0.269 2 P C 1.097 178.448 177.300 0.084 0.000 1.215 2 P CA 0.293 63.418 63.100 0.042 0.000 0.780 2 P CB 0.800 32.483 31.700 -0.029 0.000 0.898 3 A N 1.081 123.903 122.820 0.003 0.000 1.969 3 A HA 0.305 4.619 4.320 -0.009 0.000 0.218 3 A C 0.977 178.528 177.584 -0.054 0.000 1.169 3 A CA 1.609 53.646 52.037 -0.000 0.000 0.635 3 A CB -0.598 18.374 19.000 -0.047 0.000 0.810 3 A HN 0.750 nan 8.150 nan 0.000 0.445 4 A N -1.596 121.081 122.820 -0.239 0.000 2.517 4 A HA 0.595 4.909 4.320 -0.009 0.000 0.297 4 A C -1.196 176.020 177.584 -0.613 0.000 1.050 4 A CA -0.339 51.403 52.037 -0.491 0.000 0.694 4 A CB 1.335 20.143 19.000 -0.319 0.000 1.277 4 A HN 0.529 nan 8.150 nan 0.000 0.400 5 V N 1.687 121.071 119.914 -0.883 0.000 2.760 5 V HA 0.671 4.785 4.120 -0.009 0.000 0.309 5 V C -1.414 174.367 176.094 -0.520 0.000 1.077 5 V CA -0.465 61.418 62.300 -0.694 0.000 0.910 5 V CB 2.231 33.632 31.823 -0.703 0.000 1.008 5 V HN 0.933 nan 8.190 nan 0.000 0.424 6 D N 2.185 122.311 120.400 -0.457 0.000 2.336 6 D HA 0.269 4.904 4.640 -0.009 0.000 0.248 6 D C 0.147 176.318 176.300 -0.215 0.000 1.326 6 D CA -0.461 53.395 54.000 -0.240 0.000 0.973 6 D CB 0.946 41.655 40.800 -0.152 0.000 1.255 6 D HN 0.492 nan 8.370 nan 0.000 0.558 7 W N 2.490 123.806 121.300 0.027 0.000 2.468 7 W HA -0.033 4.624 4.660 -0.005 0.000 0.262 7 W C 2.118 178.647 176.519 0.017 0.000 1.241 7 W CA 0.123 57.497 57.345 0.048 0.000 1.232 7 W CB 0.203 29.722 29.460 0.099 0.000 1.124 7 W HN 0.298 nan 8.180 nan 0.000 0.597 8 R N 0.083 120.681 120.500 0.163 0.000 2.081 8 R HA -0.106 4.228 4.340 -0.009 0.000 0.235 8 R C 2.377 178.693 176.300 0.026 0.000 1.131 8 R CA 1.466 57.606 56.100 0.067 0.000 0.960 8 R CB -0.966 29.309 30.300 -0.043 0.000 0.856 8 R HN 0.126 nan 8.270 nan 0.000 0.436 9 A N 1.210 124.023 122.820 -0.012 0.000 2.070 9 A HA -0.121 4.193 4.320 -0.009 0.000 0.220 9 A C 1.814 179.401 177.584 0.007 0.000 1.159 9 A CA 1.051 53.072 52.037 -0.027 0.000 0.656 9 A CB -0.233 18.724 19.000 -0.071 0.000 0.800 9 A HN 0.211 nan 8.150 nan 0.000 0.453 10 R N -1.424 119.109 120.500 0.055 0.000 2.310 10 R HA 0.219 4.553 4.340 -0.009 0.000 0.202 10 R C 1.186 177.596 176.300 0.183 0.000 0.933 10 R CA 0.494 56.680 56.100 0.144 0.000 1.054 10 R CB -0.024 30.409 30.300 0.222 0.000 0.985 10 R HN 0.630 nan 8.270 nan 0.000 0.489 11 G N 0.344 109.175 108.800 0.051 0.000 2.143 11 G HA2 -0.334 3.621 3.960 -0.009 0.000 0.248 11 G HA3 -0.334 3.621 3.960 -0.009 0.000 0.248 11 G C 0.640 175.206 174.900 -0.555 0.000 0.991 11 G CA 0.254 45.278 45.100 -0.127 0.000 0.689 11 G HN 0.445 nan 8.290 nan 0.000 0.522 12 A N -0.987 121.661 122.820 -0.288 0.000 2.308 12 A HA 0.666 4.980 4.320 -0.009 0.000 0.217 12 A C 0.814 178.290 177.584 -0.181 0.000 1.216 12 A CA 1.114 52.908 52.037 -0.406 0.000 0.864 12 A CB 0.539 19.660 19.000 0.202 0.000 0.902 12 A HN 1.059 nan 8.150 nan 0.000 0.499 13 V N 1.442 121.307 119.914 -0.082 0.000 2.487 13 V HA 0.366 4.481 4.120 -0.009 0.000 0.298 13 V C 0.599 176.707 176.094 0.023 0.000 1.028 13 V CA -0.332 61.992 62.300 0.039 0.000 0.860 13 V CB 1.244 33.165 31.823 0.164 0.000 0.991 13 V HN 0.481 nan 8.190 nan 0.000 0.427 14 T N 2.388 116.962 114.554 0.033 0.000 2.726 14 T HA 0.618 4.962 4.350 -0.009 0.000 0.294 14 T C 0.595 175.341 174.700 0.077 0.000 1.013 14 T CA 0.123 62.246 62.100 0.038 0.000 0.996 14 T CB 0.919 69.807 68.868 0.034 0.000 1.016 14 T HN 1.226 nan 8.240 nan 0.000 0.529 15 A N 0.870 123.732 122.820 0.069 0.000 2.507 15 A HA 0.431 4.745 4.320 -0.009 0.000 0.235 15 A C 0.595 178.222 177.584 0.071 0.000 1.070 15 A CA -0.636 51.452 52.037 0.085 0.000 0.768 15 A CB -0.389 18.653 19.000 0.070 0.000 1.011 15 A HN 0.880 nan 8.150 nan 0.000 0.502 16 V N 3.742 123.697 119.914 0.068 0.000 2.599 16 V HA 0.100 4.215 4.120 -0.009 0.000 0.300 16 V C 0.536 176.642 176.094 0.020 0.000 1.034 16 V CA 0.286 62.585 62.300 -0.002 0.000 1.115 16 V CB 0.272 32.078 31.823 -0.028 0.000 0.934 16 V HN 0.903 nan 8.190 nan 0.000 0.485 17 K N 2.759 123.163 120.400 0.006 0.000 2.393 17 K HA 0.540 4.854 4.320 -0.009 0.000 0.241 17 K C -0.694 175.850 176.600 -0.093 0.000 1.055 17 K CA -0.863 55.438 56.287 0.023 0.000 0.951 17 K CB 1.053 33.660 32.500 0.179 0.000 1.285 17 K HN 0.643 nan 8.250 nan 0.000 0.500 18 D N 1.143 121.455 120.400 -0.146 0.000 2.473 18 D HA 0.070 4.705 4.640 -0.009 0.000 0.253 18 D C 0.622 176.665 176.300 -0.427 0.000 1.233 18 D CA -0.243 53.637 54.000 -0.200 0.000 0.908 18 D CB 0.976 41.756 40.800 -0.034 0.000 1.170 18 D HN 0.470 nan 8.370 nan 0.000 0.558 19 Q N 2.870 122.226 119.800 -0.740 0.000 2.291 19 Q HA 0.100 4.435 4.340 -0.009 0.000 0.205 19 Q C 1.105 177.078 176.000 -0.045 0.000 0.970 19 Q CA 0.760 56.138 55.803 -0.708 0.000 0.876 19 Q CB -0.071 28.247 28.738 -0.700 0.000 0.935 19 Q HN 0.536 nan 8.270 nan 0.000 0.455 20 G N 1.480 110.250 108.800 -0.051 0.000 2.601 20 G HA2 -0.351 3.603 3.960 -0.009 0.000 0.252 20 G HA3 -0.351 3.603 3.960 -0.009 0.000 0.252 20 G C -0.591 174.283 174.900 -0.043 0.000 1.294 20 G CA 0.090 45.194 45.100 0.007 0.000 0.912 20 G HN 0.457 nan 8.290 nan 0.000 0.574 21 Q N -0.185 119.598 119.800 -0.028 0.000 3.170 21 Q HA 0.438 4.772 4.340 -0.009 0.000 0.346 21 Q C -0.015 175.969 176.000 -0.027 0.000 1.333 21 Q CA 0.189 55.959 55.803 -0.054 0.000 0.958 21 Q CB 0.075 28.783 28.738 -0.050 0.000 1.600 21 Q HN 0.711 nan 8.270 nan 0.000 0.482 22 c N -1.032 117.565 118.600 -0.005 0.000 2.701 22 c HA 0.569 5.133 4.570 -0.009 0.000 0.336 22 c C 0.952 175.073 174.090 0.053 0.000 1.123 22 c CA -0.551 55.804 56.329 0.043 0.000 1.326 22 c CB 1.051 43.625 42.510 0.106 0.000 1.833 22 c HN 0.703 nan 8.230 nan 0.000 0.473 23 G N 3.634 112.481 108.800 0.078 0.000 3.455 23 G HA2 0.263 4.217 3.960 -0.009 0.000 0.250 23 G HA3 0.263 4.217 3.960 -0.009 0.000 0.250 23 G C 0.830 175.871 174.900 0.234 0.000 1.071 23 G CA 0.499 45.670 45.100 0.119 0.000 1.812 23 G HN 1.261 nan 8.290 nan 0.000 0.643 24 S N -1.120 114.666 115.700 0.143 0.000 2.614 24 S HA -0.045 4.419 4.470 -0.009 0.000 0.230 24 S C 2.238 176.747 174.600 -0.151 0.000 0.952 24 S CA 0.186 58.353 58.200 -0.055 0.000 0.949 24 S CB -0.936 62.317 63.200 0.089 0.000 0.786 24 S HN 0.729 nan 8.310 nan 0.000 0.478 25 C N 1.510 120.852 119.300 0.069 0.000 2.391 25 C HA -0.153 4.301 4.460 -0.009 0.000 0.276 25 C C 2.721 177.712 174.990 0.003 0.000 1.217 25 C CA 0.861 59.950 59.018 0.118 0.000 1.766 25 C CB -2.135 25.824 27.740 0.366 0.000 2.046 25 C HN 0.887 nan 8.230 nan 0.000 0.475 26 W N 2.574 123.884 121.300 0.017 0.000 2.342 26 W HA -0.037 4.618 4.660 -0.009 0.000 0.297 26 W C 2.240 178.685 176.519 -0.124 0.000 1.213 26 W CA 1.578 58.871 57.345 -0.086 0.000 1.251 26 W CB -1.564 27.832 29.460 -0.106 0.000 1.136 26 W HN 0.510 nan 8.180 nan 0.000 0.526 27 A N 0.635 122.764 122.820 -1.150 0.000 1.929 27 A HA -0.027 4.287 4.320 -0.009 0.000 0.216 27 A C 1.865 179.074 177.584 -0.626 0.000 1.176 27 A CA 1.210 52.594 52.037 -1.087 0.000 0.628 27 A CB -1.328 16.775 19.000 -1.495 0.000 0.816 27 A HN 0.189 nan 8.150 nan 0.000 0.444 28 F N 0.195 119.853 119.950 -0.486 0.000 2.134 28 F HA -0.138 4.383 4.527 -0.010 0.000 0.299 28 F C 2.972 178.626 175.800 -0.243 0.000 1.097 28 F CA 1.581 59.381 58.000 -0.333 0.000 1.264 28 F CB -0.480 38.342 39.000 -0.297 0.000 1.001 28 F HN 0.269 nan 8.300 nan 0.000 0.479 29 S N -0.163 115.488 115.700 -0.082 0.000 2.356 29 S HA -0.169 4.296 4.470 -0.009 0.000 0.223 29 S C 2.343 176.902 174.600 -0.069 0.000 1.032 29 S CA 1.188 59.337 58.200 -0.086 0.000 1.005 29 S CB -0.625 62.508 63.200 -0.112 0.000 0.867 29 S HN 0.287 nan 8.310 nan 0.000 0.449 30 A N 1.908 124.632 122.820 -0.159 0.000 1.877 30 A HA -0.009 4.306 4.320 -0.009 0.000 0.216 30 A C 2.153 179.747 177.584 0.015 0.000 1.186 30 A CA 1.564 53.498 52.037 -0.171 0.000 0.620 30 A CB -0.742 17.986 19.000 -0.454 0.000 0.822 30 A HN 0.572 nan 8.150 nan 0.000 0.443 31 I N -0.132 120.362 120.570 -0.127 0.000 2.252 31 I HA -0.160 4.004 4.170 -0.009 0.000 0.245 31 I C 2.688 178.777 176.117 -0.048 0.000 1.102 31 I CA 1.472 62.700 61.300 -0.120 0.000 1.385 31 I CB -1.896 35.933 38.000 -0.286 0.000 1.064 31 I HN 0.369 nan 8.210 nan 0.000 0.414 32 G N 1.276 110.050 108.800 -0.044 0.000 2.440 32 G HA2 -0.329 3.626 3.960 -0.009 0.000 0.218 32 G HA3 -0.329 3.626 3.960 -0.009 0.000 0.218 32 G C 1.512 176.451 174.900 0.064 0.000 1.154 32 G CA 0.867 45.973 45.100 0.011 0.000 0.767 32 G HN 0.436 nan 8.290 nan 0.000 0.552 33 N N 0.563 119.325 118.700 0.103 0.000 2.084 33 N HA -0.133 4.601 4.740 -0.009 0.000 0.190 33 N C 2.289 177.880 175.510 0.135 0.000 1.030 33 N CA 1.794 54.931 53.050 0.144 0.000 0.849 33 N CB -0.210 38.423 38.487 0.243 0.000 1.012 33 N HN 0.195 nan 8.380 nan 0.000 0.423 34 V N 1.631 121.636 119.914 0.151 0.000 2.343 34 V HA -0.187 3.927 4.120 -0.009 0.000 0.247 34 V C 2.232 178.410 176.094 0.141 0.000 1.051 34 V CA 1.716 64.090 62.300 0.124 0.000 1.036 34 V CB -0.653 31.225 31.823 0.092 0.000 0.654 34 V HN 0.345 nan 8.190 nan 0.000 0.451 35 E N -0.612 119.652 120.200 0.107 0.000 2.070 35 E HA -0.259 4.085 4.350 -0.009 0.000 0.197 35 E C 2.269 178.996 176.600 0.212 0.000 1.004 35 E CA 1.962 58.449 56.400 0.145 0.000 0.805 35 E CB -0.326 29.422 29.700 0.080 0.000 0.744 35 E HN 0.635 nan 8.360 nan 0.000 0.451 36 C N 0.870 120.256 119.300 0.143 0.000 2.466 36 C HA -0.063 4.391 4.460 -0.009 0.000 0.278 36 C C 2.577 177.649 174.990 0.137 0.000 1.288 36 C CA 0.200 59.289 59.018 0.118 0.000 1.722 36 C CB -0.605 27.152 27.740 0.029 0.000 2.017 36 C HN 0.437 nan 8.230 nan 0.000 0.488 37 Q N -0.428 119.448 119.800 0.127 0.000 2.124 37 Q HA -0.194 4.141 4.340 -0.009 0.000 0.202 37 Q C 2.053 178.176 176.000 0.205 0.000 0.977 37 Q CA 1.358 57.229 55.803 0.113 0.000 0.850 37 Q CB -0.588 28.216 28.738 0.111 0.000 0.901 37 Q HN 0.884 nan 8.270 nan 0.000 0.429 38 W N 0.266 121.614 121.300 0.080 0.000 2.381 38 W HA -0.228 4.427 4.660 -0.009 0.000 0.301 38 W C 1.905 178.548 176.519 0.207 0.000 1.205 38 W CA 0.929 58.344 57.345 0.117 0.000 1.285 38 W CB -0.431 29.068 29.460 0.065 0.000 1.133 38 W HN 0.148 nan 8.180 nan 0.000 0.521 39 F N 1.468 121.496 119.950 0.130 0.000 2.126 39 F HA -0.232 4.289 4.527 -0.010 0.000 0.299 39 F C 2.117 177.872 175.800 -0.076 0.000 1.096 39 F CA 2.015 60.025 58.000 0.016 0.000 1.255 39 F CB -0.689 38.350 39.000 0.065 0.000 0.997 39 F HN -0.278 nan 8.300 nan 0.000 0.479 40 L N -0.006 121.172 121.223 -0.075 0.000 2.465 40 L HA -0.032 4.302 4.340 -0.009 0.000 0.224 40 L C 2.266 178.977 176.870 -0.266 0.000 1.145 40 L CA 0.615 55.316 54.840 -0.232 0.000 0.834 40 L CB -0.794 41.145 42.059 -0.200 0.000 0.944 40 L HN 0.255 nan 8.230 nan 0.000 0.451 41 A N -0.389 122.282 122.820 -0.249 0.000 2.278 41 A HA 0.376 4.690 4.320 -0.009 0.000 0.212 41 A C 1.652 178.935 177.584 -0.502 0.000 1.213 41 A CA 0.655 52.522 52.037 -0.284 0.000 0.840 41 A CB -0.270 18.623 19.000 -0.178 0.000 0.866 41 A HN 0.474 nan 8.150 nan 0.000 0.489 42 G N -1.263 107.197 108.800 -0.568 0.000 2.144 42 G HA2 -0.168 3.787 3.960 -0.009 0.000 0.218 42 G HA3 -0.168 3.787 3.960 -0.009 0.000 0.218 42 G C 0.009 174.506 174.900 -0.672 0.000 0.988 42 G CA 0.100 44.832 45.100 -0.613 0.000 0.659 42 G HN 0.645 nan 8.290 nan 0.000 0.522 43 H N 0.479 119.229 119.070 -0.532 0.000 2.496 43 H HA 0.414 4.964 4.556 -0.009 0.000 0.342 43 H C -2.270 172.989 175.328 -0.116 0.000 1.170 43 H CA -1.563 54.230 56.048 -0.425 0.000 1.274 43 H CB 1.154 30.340 29.762 -0.960 0.000 1.538 43 H HN 0.069 nan 8.280 nan 0.000 0.542 44 P HA -0.046 nan 4.420 nan 0.000 0.268 44 P C -0.133 177.425 177.300 0.430 0.000 1.205 44 P CA -0.443 62.840 63.100 0.305 0.000 0.771 44 P CB 0.515 32.356 31.700 0.234 0.000 0.858 45 L N 3.812 125.306 121.223 0.453 0.000 2.513 45 L HA 0.199 4.533 4.340 -0.009 0.000 0.272 45 L C -0.266 176.731 176.870 0.212 0.000 1.187 45 L CA 1.571 56.581 54.840 0.282 0.000 0.895 45 L CB -0.425 41.613 42.059 -0.034 0.000 1.147 45 L HN 0.350 nan 8.230 nan 0.000 0.483 46 T N 4.434 119.121 114.554 0.221 0.000 2.921 46 T HA 0.370 4.714 4.350 -0.009 0.000 0.297 46 T C -0.507 174.248 174.700 0.092 0.000 1.013 46 T CA -0.807 61.388 62.100 0.159 0.000 0.990 46 T CB 1.049 70.033 68.868 0.193 0.000 1.023 46 T HN 0.464 nan 8.240 nan 0.000 0.447 47 N N 2.683 121.418 118.700 0.058 0.000 2.497 47 N HA 0.400 5.134 4.740 -0.009 0.000 0.268 47 N C -0.482 175.026 175.510 -0.003 0.000 1.171 47 N CA -0.031 53.032 53.050 0.022 0.000 0.948 47 N CB 0.639 39.140 38.487 0.022 0.000 1.069 47 N HN 0.494 nan 8.380 nan 0.000 0.460 48 L N -0.085 121.111 121.223 -0.045 0.000 2.298 48 L HA 0.415 4.749 4.340 -0.009 0.000 0.268 48 L C 0.730 177.532 176.870 -0.113 0.000 1.010 48 L CA -0.902 53.895 54.840 -0.073 0.000 0.812 48 L CB 1.323 43.320 42.059 -0.103 0.000 1.331 48 L HN 0.341 nan 8.230 nan 0.000 0.450 49 S N -0.422 115.212 115.700 -0.109 0.000 2.415 49 S HA 0.155 4.619 4.470 -0.009 0.000 0.313 49 S C 0.549 174.963 174.600 -0.309 0.000 1.067 49 S CA -0.525 57.580 58.200 -0.158 0.000 1.099 49 S CB 0.464 63.629 63.200 -0.059 0.000 0.991 49 S HN 0.586 nan 8.310 nan 0.000 0.491 50 E N 2.900 122.832 120.200 -0.447 0.000 2.110 50 E HA -0.152 4.192 4.350 -0.009 0.000 0.193 50 E C 1.859 178.192 176.600 -0.445 0.000 0.988 50 E CA 1.001 57.026 56.400 -0.625 0.000 0.804 50 E CB -0.081 28.906 29.700 -1.189 0.000 0.745 50 E HN 0.676 nan 8.360 nan 0.000 0.458 51 Q N 0.278 119.888 119.800 -0.317 0.000 2.170 51 Q HA -0.113 4.221 4.340 -0.009 0.000 0.203 51 Q C 2.010 177.536 176.000 -0.790 0.000 0.976 51 Q CA 1.450 57.011 55.803 -0.403 0.000 0.858 51 Q CB -0.204 28.323 28.738 -0.352 0.000 0.907 51 Q HN 0.408 nan 8.270 nan 0.000 0.433 52 M N -0.810 118.227 119.600 -0.939 0.000 2.082 52 M HA -0.238 4.237 4.480 -0.009 0.000 0.258 52 M C 1.529 177.551 176.300 -0.463 0.000 1.069 52 M CA 1.678 56.547 55.300 -0.720 0.000 1.102 52 M CB -0.117 32.355 32.600 -0.213 0.000 1.336 52 M HN 0.372 nan 8.290 nan 0.000 0.404 53 L N -0.644 120.319 121.223 -0.433 0.000 2.027 53 L HA -0.171 4.164 4.340 -0.009 0.000 0.206 53 L C 2.412 179.118 176.870 -0.273 0.000 1.074 53 L CA 0.842 55.431 54.840 -0.419 0.000 0.745 53 L CB -0.703 41.120 42.059 -0.393 0.000 0.898 53 L HN 0.185 nan 8.230 nan 0.000 0.433 54 V N -0.846 118.894 119.914 -0.290 0.000 2.287 54 V HA -0.287 3.827 4.120 -0.009 0.000 0.248 54 V C 2.538 178.587 176.094 -0.076 0.000 1.053 54 V CA 2.174 64.420 62.300 -0.091 0.000 1.027 54 V CB -0.417 31.345 31.823 -0.101 0.000 0.646 54 V HN 0.368 nan 8.190 nan 0.000 0.447 55 S N -1.650 113.950 115.700 -0.166 0.000 2.395 55 S HA -0.127 4.338 4.470 -0.009 0.000 0.225 55 S C 1.776 176.326 174.600 -0.083 0.000 1.027 55 S CA 1.565 59.715 58.200 -0.084 0.000 0.965 55 S CB -0.168 63.021 63.200 -0.019 0.000 0.812 55 S HN 0.666 nan 8.310 nan 0.000 0.482 56 c N 0.708 119.185 118.600 -0.205 0.000 2.935 56 c HA 0.248 4.812 4.570 -0.009 0.000 0.308 56 c C 0.789 174.551 174.090 -0.547 0.000 1.263 56 c CA -0.882 55.330 56.329 -0.195 0.000 1.738 56 c CB -0.572 41.952 42.510 0.024 0.000 2.237 56 c HN 0.477 nan 8.230 nan 0.000 0.600 57 D N 1.546 121.369 120.400 -0.961 0.000 2.422 57 D HA 0.090 4.725 4.640 -0.009 0.000 0.227 57 D C 0.973 176.977 176.300 -0.492 0.000 1.190 57 D CA 0.271 53.486 54.000 -1.308 0.000 0.905 57 D CB 0.413 40.560 40.800 -1.089 0.000 1.034 57 D HN 0.099 nan 8.370 nan 0.000 0.507 58 K N 1.729 121.977 120.400 -0.254 0.000 2.487 58 K HA -0.008 4.306 4.320 -0.009 0.000 0.192 58 K C 1.611 178.153 176.600 -0.096 0.000 1.027 58 K CA 0.358 56.579 56.287 -0.109 0.000 1.054 58 K CB -0.248 32.248 32.500 -0.007 0.000 0.824 58 K HN 0.545 nan 8.250 nan 0.000 0.510 59 T N -1.812 112.682 114.554 -0.101 0.000 3.085 59 T HA 0.011 4.355 4.350 -0.009 0.000 0.263 59 T C 0.497 175.055 174.700 -0.236 0.000 1.127 59 T CA 0.327 62.367 62.100 -0.101 0.000 1.103 59 T CB 0.229 69.092 68.868 -0.008 0.000 0.921 59 T HN -0.061 nan 8.240 nan 0.000 0.510 60 D N 0.572 120.752 120.400 -0.367 0.000 2.506 60 D HA 0.468 5.103 4.640 -0.009 0.000 0.254 60 D C -0.298 175.750 176.300 -0.420 0.000 1.089 60 D CA -0.664 52.971 54.000 -0.608 0.000 1.050 60 D CB 2.058 42.093 40.800 -1.276 0.000 1.221 60 D HN 0.068 nan 8.370 nan 0.000 0.589 61 S N -0.355 115.077 115.700 -0.448 0.000 2.624 61 S HA 0.417 4.881 4.470 -0.009 0.000 0.246 61 S C 0.848 175.438 174.600 -0.017 0.000 1.072 61 S CA -0.053 58.031 58.200 -0.193 0.000 1.045 61 S CB 0.513 63.608 63.200 -0.174 0.000 0.851 61 S HN 0.761 nan 8.310 nan 0.000 0.480 62 G N 1.451 110.348 108.800 0.162 0.000 2.622 62 G HA2 -0.383 3.571 3.960 -0.009 0.000 0.307 62 G HA3 -0.383 3.571 3.960 -0.009 0.000 0.307 62 G C 0.972 176.084 174.900 0.355 0.000 1.226 62 G CA 0.444 45.725 45.100 0.303 0.000 0.997 62 G HN 0.532 nan 8.290 nan 0.000 0.551 63 c N 1.189 119.897 118.600 0.179 0.000 2.511 63 c HA 0.431 4.996 4.570 -0.009 0.000 0.277 63 c C 2.517 176.679 174.090 0.120 0.000 1.451 63 c CA 1.177 57.594 56.329 0.147 0.000 1.735 63 c CB -1.126 41.425 42.510 0.069 0.000 1.704 63 c HN 0.556 nan 8.230 nan 0.000 0.571 64 S N -0.007 115.753 115.700 0.100 0.000 2.575 64 S HA 0.482 4.947 4.470 -0.009 0.000 0.237 64 S C 0.690 175.300 174.600 0.016 0.000 0.975 64 S CA 0.691 58.915 58.200 0.039 0.000 0.960 64 S CB 0.182 63.379 63.200 -0.004 0.000 0.822 64 S HN 0.869 nan 8.310 nan 0.000 0.472 65 G N -0.223 108.632 108.800 0.092 0.000 2.555 65 G HA2 0.401 4.355 3.960 -0.009 0.000 0.686 65 G HA3 0.401 4.355 3.960 -0.009 0.000 0.686 65 G C -0.412 174.085 174.900 -0.671 0.000 1.275 65 G CA -0.512 44.556 45.100 -0.055 0.000 0.871 65 G HN 0.816 nan 8.290 nan 0.000 0.603 66 G N -1.571 106.681 108.800 -0.914 0.000 2.428 66 G HA2 0.689 4.643 3.960 -0.009 0.000 0.304 66 G HA3 0.689 4.643 3.960 -0.009 0.000 0.304 66 G C -1.632 172.922 174.900 -0.576 0.000 1.303 66 G CA -0.387 43.955 45.100 -1.264 0.000 0.825 66 G HN 1.312 nan 8.290 nan 0.000 0.484 67 L N 0.512 121.453 121.223 -0.469 0.000 2.385 67 L HA 0.369 4.704 4.340 -0.009 0.000 0.273 67 L C 1.094 177.871 176.870 -0.155 0.000 0.990 67 L CA -0.974 53.742 54.840 -0.207 0.000 0.821 67 L CB 2.178 44.125 42.059 -0.186 0.000 1.279 67 L HN 0.567 nan 8.230 nan 0.000 0.412 68 M N 1.054 120.574 119.600 -0.135 0.000 2.159 68 M HA -0.127 4.348 4.480 -0.009 0.000 0.263 68 M C 1.716 177.672 176.300 -0.572 0.000 1.063 68 M CA 1.614 56.703 55.300 -0.353 0.000 1.110 68 M CB -0.543 31.855 32.600 -0.337 0.000 1.374 68 M HN 0.542 nan 8.290 nan 0.000 0.411 69 N N 0.355 118.882 118.700 -0.287 0.000 2.166 69 N HA -0.116 4.618 4.740 -0.009 0.000 0.186 69 N C 1.366 176.740 175.510 -0.227 0.000 1.019 69 N CA 1.051 53.949 53.050 -0.255 0.000 0.856 69 N CB -0.572 37.883 38.487 -0.052 0.000 0.993 69 N HN 0.388 nan 8.380 nan 0.000 0.426 70 N N 1.157 119.757 118.700 -0.166 0.000 2.120 70 N HA -0.043 4.691 4.740 -0.009 0.000 0.188 70 N C 1.667 177.149 175.510 -0.047 0.000 1.024 70 N CA 1.139 54.129 53.050 -0.099 0.000 0.852 70 N CB -0.468 37.925 38.487 -0.158 0.000 1.003 70 N HN 0.227 nan 8.380 nan 0.000 0.424 71 A N 0.431 123.179 122.820 -0.120 0.000 1.877 71 A HA -0.100 4.215 4.320 -0.009 0.000 0.216 71 A C 1.851 179.461 177.584 0.044 0.000 1.186 71 A CA 1.096 53.127 52.037 -0.010 0.000 0.620 71 A CB -0.876 18.101 19.000 -0.038 0.000 0.822 71 A HN 0.173 nan 8.150 nan 0.000 0.443 72 F N 0.283 120.216 119.950 -0.029 0.000 2.171 72 F HA -0.102 4.420 4.527 -0.010 0.000 0.300 72 F C 2.367 178.177 175.800 0.016 0.000 1.090 72 F CA 1.322 59.285 58.000 -0.062 0.000 1.293 72 F CB -0.941 37.882 39.000 -0.295 0.000 1.013 72 F HN 0.331 nan 8.300 nan 0.000 0.486 73 E N -1.260 119.043 120.200 0.173 0.000 2.077 73 E HA -0.267 4.078 4.350 -0.009 0.000 0.193 73 E C 2.014 178.707 176.600 0.155 0.000 0.989 73 E CA 1.371 57.878 56.400 0.179 0.000 0.800 73 E CB -0.483 29.307 29.700 0.150 0.000 0.746 73 E HN 0.561 nan 8.360 nan 0.000 0.452 74 W N 1.301 122.613 121.300 0.020 0.000 2.381 74 W HA -0.136 4.519 4.660 -0.010 0.000 0.301 74 W C 1.734 178.262 176.519 0.016 0.000 1.205 74 W CA 1.281 58.633 57.345 0.012 0.000 1.285 74 W CB -0.159 29.302 29.460 0.001 0.000 1.133 74 W HN -0.061 nan 8.180 nan 0.000 0.521 75 I N -0.056 120.621 120.570 0.179 0.000 2.163 75 I HA -0.361 3.803 4.170 -0.009 0.000 0.243 75 I C 2.133 178.131 176.117 -0.199 0.000 1.085 75 I CA 1.609 62.886 61.300 -0.038 0.000 1.347 75 I CB -0.961 37.125 38.000 0.143 0.000 1.044 75 I HN -0.141 nan 8.210 nan 0.000 0.408 76 V N -0.041 119.830 119.914 -0.072 0.000 2.407 76 V HA -0.225 3.889 4.120 -0.009 0.000 0.245 76 V C 2.281 178.295 176.094 -0.133 0.000 1.041 76 V CA 1.662 63.920 62.300 -0.071 0.000 1.040 76 V CB -0.570 31.265 31.823 0.019 0.000 0.671 76 V HN 0.446 nan 8.190 nan 0.000 0.455 77 Q N -0.776 118.934 119.800 -0.150 0.000 2.163 77 Q HA -0.067 4.268 4.340 -0.009 0.000 0.198 77 Q C 1.996 177.845 176.000 -0.250 0.000 0.954 77 Q CA 0.979 56.693 55.803 -0.148 0.000 0.851 77 Q CB 0.114 28.807 28.738 -0.076 0.000 0.928 77 Q HN 0.538 nan 8.270 nan 0.000 0.459 78 E N -0.373 119.530 120.200 -0.495 0.000 2.413 78 E HA 0.051 4.395 4.350 -0.009 0.000 0.203 78 E C 0.372 176.569 176.600 -0.672 0.000 0.957 78 E CA 0.312 56.341 56.400 -0.619 0.000 0.950 78 E CB 0.367 29.505 29.700 -0.937 0.000 0.957 78 E HN 0.095 nan 8.360 nan 0.000 0.497 79 N N 1.104 119.349 118.700 -0.758 0.000 2.282 79 N HA 0.066 4.800 4.740 -0.009 0.000 0.240 79 N C -0.496 174.836 175.510 -0.297 0.000 1.182 79 N CA -0.041 52.685 53.050 -0.540 0.000 0.874 79 N CB 0.097 38.163 38.487 -0.702 0.000 1.126 79 N HN -0.093 nan 8.380 nan 0.000 0.516 80 N N 0.089 118.651 118.700 -0.230 0.000 2.714 80 N HA -0.199 4.536 4.740 -0.009 0.000 0.250 80 N C 0.764 176.201 175.510 -0.121 0.000 1.117 80 N CA 1.316 54.284 53.050 -0.136 0.000 0.719 80 N CB -1.362 37.071 38.487 -0.090 0.000 1.081 80 N HN 0.550 nan 8.380 nan 0.000 0.557 81 G N -1.839 106.874 108.800 -0.146 0.000 2.179 81 G HA2 -0.188 3.766 3.960 -0.009 0.000 0.260 81 G HA3 -0.188 3.766 3.960 -0.009 0.000 0.260 81 G C 0.236 175.050 174.900 -0.142 0.000 0.977 81 G CA 0.931 45.968 45.100 -0.106 0.000 0.641 81 G HN 1.164 nan 8.290 nan 0.000 0.533 82 A N -0.217 122.481 122.820 -0.204 0.000 2.363 82 A HA 0.719 5.033 4.320 -0.009 0.000 0.270 82 A C 0.125 177.486 177.584 -0.371 0.000 1.121 82 A CA 0.229 52.097 52.037 -0.283 0.000 0.800 82 A CB 1.303 20.127 19.000 -0.294 0.000 1.052 82 A HN 1.178 nan 8.150 nan 0.000 0.493 83 V N 3.701 123.394 119.914 -0.368 0.000 2.443 83 V HA 0.242 4.357 4.120 -0.009 0.000 0.293 83 V C -0.752 175.170 176.094 -0.286 0.000 1.021 83 V CA -0.457 61.644 62.300 -0.331 0.000 0.848 83 V CB 0.545 32.237 31.823 -0.218 0.000 0.998 83 V HN 0.824 nan 8.190 nan 0.000 0.424 84 Y N 2.069 122.348 120.300 -0.036 0.000 2.379 84 Y HA 0.304 4.849 4.550 -0.009 0.000 0.337 84 Y C 1.642 177.516 175.900 -0.044 0.000 1.238 84 Y CA -0.306 57.788 58.100 -0.010 0.000 1.405 84 Y CB 0.727 39.235 38.460 0.080 0.000 1.310 84 Y HN 0.741 nan 8.280 nan 0.000 0.569 85 T N -1.618 113.032 114.554 0.161 0.000 2.903 85 T HA -0.022 4.323 4.350 -0.009 0.000 0.314 85 T C 0.983 175.741 174.700 0.096 0.000 1.078 85 T CA -0.523 61.624 62.100 0.079 0.000 1.114 85 T CB 1.161 70.074 68.868 0.075 0.000 0.987 85 T HN 0.790 nan 8.240 nan 0.000 0.548 86 E N 1.051 121.281 120.200 0.050 0.000 2.058 86 E HA -0.190 4.154 4.350 -0.009 0.000 0.194 86 E C 1.472 178.127 176.600 0.091 0.000 0.997 86 E CA 1.883 58.314 56.400 0.052 0.000 0.801 86 E CB -0.554 29.161 29.700 0.025 0.000 0.746 86 E HN 0.752 nan 8.360 nan 0.000 0.450 87 D N -0.797 119.652 120.400 0.081 0.000 2.310 87 D HA -0.073 4.561 4.640 -0.009 0.000 0.212 87 D C 1.558 177.911 176.300 0.088 0.000 0.965 87 D CA 1.236 55.283 54.000 0.079 0.000 0.879 87 D CB -0.182 40.657 40.800 0.064 0.000 0.921 87 D HN 0.303 nan 8.370 nan 0.000 0.510 88 S N -1.573 114.193 115.700 0.109 0.000 2.556 88 S HA 0.010 4.474 4.470 -0.009 0.000 0.216 88 S C 0.533 175.260 174.600 0.211 0.000 0.970 88 S CA -0.486 57.783 58.200 0.116 0.000 0.912 88 S CB -0.002 63.249 63.200 0.086 0.000 0.790 88 S HN 0.362 nan 8.310 nan 0.000 0.504 89 Y N 2.138 122.466 120.300 0.047 0.000 2.583 89 Y HA 0.331 4.876 4.550 -0.009 0.000 0.303 89 Y C -3.000 172.898 175.900 -0.005 0.000 1.108 89 Y CA -2.156 55.924 58.100 -0.035 0.000 1.252 89 Y CB 1.303 39.582 38.460 -0.302 0.000 1.114 89 Y HN 0.187 nan 8.280 nan 0.000 0.594 90 P HA -0.005 nan 4.420 nan 0.000 0.274 90 P C -0.853 176.559 177.300 0.186 0.000 1.231 90 P CA 0.044 63.255 63.100 0.184 0.000 0.790 90 P CB 1.235 33.018 31.700 0.140 0.000 0.951 91 Y N 1.889 122.201 120.300 0.020 0.000 2.526 91 Y HA 0.246 4.791 4.550 -0.009 0.000 0.330 91 Y C 0.847 176.770 175.900 0.038 0.000 1.156 91 Y CA 0.584 58.686 58.100 0.003 0.000 1.419 91 Y CB 0.242 38.717 38.460 0.026 0.000 1.250 91 Y HN 0.520 nan 8.280 nan 0.000 0.540 92 A N 3.173 125.725 122.820 -0.447 0.000 2.622 92 A HA 0.242 4.556 4.320 -0.009 0.000 0.283 92 A C 0.625 177.945 177.584 -0.440 0.000 0.998 92 A CA 0.033 51.884 52.037 -0.309 0.000 0.985 92 A CB -0.119 18.812 19.000 -0.115 0.000 1.236 92 A HN 0.556 nan 8.150 nan 0.000 0.559 93 S N -0.328 114.831 115.700 -0.902 0.000 2.568 93 S HA 0.182 4.647 4.470 -0.009 0.000 0.232 93 S C 1.663 176.069 174.600 -0.324 0.000 0.975 93 S CA 0.424 58.296 58.200 -0.547 0.000 0.949 93 S CB 0.479 63.400 63.200 -0.465 0.000 0.829 93 S HN 0.685 nan 8.310 nan 0.000 0.479 94 G N 1.782 110.432 108.800 -0.250 0.000 2.509 94 G HA2 -0.109 3.846 3.960 -0.009 0.000 0.218 94 G HA3 -0.109 3.846 3.960 -0.009 0.000 0.218 94 G C 0.897 175.793 174.900 -0.008 0.000 1.124 94 G CA 0.314 45.427 45.100 0.022 0.000 0.776 94 G HN 0.503 nan 8.290 nan 0.000 0.547 95 E N -0.408 119.765 120.200 -0.045 0.000 2.465 95 E HA 0.305 4.650 4.350 -0.009 0.000 0.195 95 E C 1.584 178.162 176.600 -0.037 0.000 1.028 95 E CA 0.132 56.512 56.400 -0.034 0.000 0.899 95 E CB 0.230 29.911 29.700 -0.032 0.000 1.032 95 E HN 0.351 nan 8.360 nan 0.000 0.468 96 G N 1.581 110.357 108.800 -0.040 0.000 2.176 96 G HA2 -0.274 3.680 3.960 -0.009 0.000 0.253 96 G HA3 -0.274 3.680 3.960 -0.009 0.000 0.253 96 G C 0.215 175.096 174.900 -0.032 0.000 0.979 96 G CA -0.136 44.946 45.100 -0.029 0.000 0.641 96 G HN 0.256 nan 8.290 nan 0.000 0.530 97 I N 1.864 122.404 120.570 -0.051 0.000 2.382 97 I HA 0.469 4.633 4.170 -0.009 0.000 0.285 97 I C 0.452 176.527 176.117 -0.070 0.000 1.007 97 I CA -0.650 60.622 61.300 -0.047 0.000 1.142 97 I CB 1.897 39.875 38.000 -0.037 0.000 1.289 97 I HN 0.110 nan 8.210 nan 0.000 0.453 98 S N 8.213 123.880 115.700 -0.056 0.000 2.523 98 S HA 0.447 4.911 4.470 -0.009 0.000 0.275 98 S C -2.042 172.538 174.600 -0.034 0.000 1.281 98 S CA -1.177 56.983 58.200 -0.067 0.000 1.050 98 S CB 0.619 63.794 63.200 -0.042 0.000 0.937 98 S HN 0.383 nan 8.310 nan 0.000 0.492 99 P HA 0.307 nan 4.420 nan 0.000 0.272 99 P C -2.729 174.597 177.300 0.044 0.000 1.230 99 P CA -1.471 61.639 63.100 0.017 0.000 0.788 99 P CB -0.556 31.172 31.700 0.045 0.000 0.949 100 P HA -0.024 nan 4.420 nan 0.000 0.270 100 P C 0.128 177.499 177.300 0.117 0.000 1.223 100 P CA -0.317 62.821 63.100 0.062 0.000 0.785 100 P CB 0.310 32.038 31.700 0.047 0.000 0.923 101 c N 3.151 121.828 118.600 0.127 0.000 2.634 101 c HA 0.258 4.822 4.570 -0.009 0.000 0.418 101 c C 0.621 174.827 174.090 0.193 0.000 1.373 101 c CA 0.512 56.964 56.329 0.205 0.000 1.756 101 c CB -1.665 40.949 42.510 0.174 0.000 2.589 101 c HN 0.710 nan 8.230 nan 0.000 0.602 102 T N 2.059 116.758 114.554 0.242 0.000 2.807 102 T HA 0.437 4.781 4.350 -0.009 0.000 0.279 102 T C 0.722 175.560 174.700 0.231 0.000 0.993 102 T CA 0.033 62.220 62.100 0.145 0.000 0.970 102 T CB 1.524 70.401 68.868 0.015 0.000 0.950 102 T HN 0.789 nan 8.240 nan 0.000 0.441 103 T N -0.239 114.406 114.554 0.152 0.000 3.067 103 T HA 0.188 4.532 4.350 -0.009 0.000 0.257 103 T C 0.841 175.567 174.700 0.044 0.000 1.105 103 T CA -0.071 62.145 62.100 0.193 0.000 1.104 103 T CB -0.027 68.938 68.868 0.161 0.000 0.925 103 T HN 0.493 nan 8.240 nan 0.000 0.498 104 S N 0.198 115.813 115.700 -0.141 0.000 2.654 104 S HA 0.591 5.055 4.470 -0.009 0.000 0.283 104 S C 1.186 175.366 174.600 -0.700 0.000 1.180 104 S CA -0.075 57.951 58.200 -0.291 0.000 1.021 104 S CB 1.036 64.124 63.200 -0.188 0.000 1.018 104 S HN 0.889 nan 8.310 nan 0.000 0.532 105 G N 1.360 109.802 108.800 -0.597 0.000 2.132 105 G HA2 -0.151 3.804 3.960 -0.009 0.000 0.234 105 G HA3 -0.151 3.804 3.960 -0.009 0.000 0.234 105 G C -0.199 174.256 174.900 -0.742 0.000 0.989 105 G CA -0.184 44.544 45.100 -0.620 0.000 0.676 105 G HN 0.710 nan 8.290 nan 0.000 0.522 106 H N -0.401 118.430 119.070 -0.399 0.000 2.737 106 H HA 0.774 5.324 4.556 -0.009 0.000 0.358 106 H C -0.418 174.706 175.328 -0.340 0.000 1.187 106 H CA 0.028 55.749 56.048 -0.544 0.000 1.221 106 H CB 1.736 30.735 29.762 -1.271 0.000 1.799 106 H HN 0.111 nan 8.280 nan 0.000 0.568 107 T N 1.442 115.979 114.554 -0.028 0.000 2.879 107 T HA 0.222 4.566 4.350 -0.009 0.000 0.290 107 T C -0.017 174.848 174.700 0.274 0.000 0.993 107 T CA -0.668 61.494 62.100 0.103 0.000 0.975 107 T CB 1.528 70.434 68.868 0.065 0.000 0.981 107 T HN 0.215 nan 8.240 nan 0.000 0.439 108 V N 3.332 123.405 119.914 0.265 0.000 2.529 108 V HA 0.306 4.420 4.120 -0.009 0.000 0.292 108 V C 1.469 177.561 176.094 -0.004 0.000 1.028 108 V CA 0.608 63.002 62.300 0.156 0.000 1.074 108 V CB 0.938 32.790 31.823 0.048 0.000 0.958 108 V HN 1.168 nan 8.190 nan 0.000 0.481 109 G N 3.074 111.803 108.800 -0.119 0.000 2.709 109 G HA2 0.559 4.514 3.960 -0.009 0.000 0.208 109 G HA3 0.559 4.514 3.960 -0.009 0.000 0.208 109 G C 0.300 174.736 174.900 -0.773 0.000 1.129 109 G CA 0.739 45.681 45.100 -0.264 0.000 0.793 109 G HN 1.046 nan 8.290 nan 0.000 0.524 110 A N -1.000 121.263 122.820 -0.929 0.000 2.612 110 A HA 0.745 5.059 4.320 -0.009 0.000 0.293 110 A C -1.035 176.031 177.584 -0.864 0.000 1.075 110 A CA -0.375 50.634 52.037 -1.713 0.000 0.680 110 A CB 1.238 19.386 19.000 -1.420 0.000 1.279 110 A HN 0.073 nan 8.150 nan 0.000 0.411 111 T N 1.537 115.691 114.554 -0.667 0.000 2.861 111 T HA 0.670 5.014 4.350 -0.009 0.000 0.287 111 T C -0.289 174.409 174.700 -0.004 0.000 1.003 111 T CA -0.159 61.825 62.100 -0.193 0.000 0.977 111 T CB 1.034 69.862 68.868 -0.067 0.000 0.996 111 T HN 1.039 nan 8.240 nan 0.000 0.448 112 I N -0.518 120.047 120.570 -0.008 0.000 2.740 112 I HA 0.687 4.851 4.170 -0.009 0.000 0.303 112 I C 0.901 177.034 176.117 0.028 0.000 1.044 112 I CA -1.002 60.321 61.300 0.039 0.000 1.064 112 I CB 2.378 40.393 38.000 0.025 0.000 1.249 112 I HN 0.656 nan 8.210 nan 0.000 0.433 113 T N -0.032 114.544 114.554 0.036 0.000 3.001 113 T HA 0.654 4.998 4.350 -0.009 0.000 0.251 113 T C 0.664 175.378 174.700 0.023 0.000 1.040 113 T CA 0.204 62.319 62.100 0.025 0.000 0.985 113 T CB 0.131 69.016 68.868 0.029 0.000 1.011 113 T HN 1.263 nan 8.240 nan 0.000 0.509 114 G N 0.734 109.552 108.800 0.030 0.000 2.336 114 G HA2 0.466 4.420 3.960 -0.009 0.000 0.286 114 G HA3 0.466 4.420 3.960 -0.009 0.000 0.286 114 G C -1.896 173.028 174.900 0.040 0.000 1.269 114 G CA -0.504 44.622 45.100 0.043 0.000 0.873 114 G HN 0.820 nan 8.290 nan 0.000 0.494 115 H N -1.852 117.166 119.070 -0.086 0.000 3.016 115 H HA 0.728 5.278 4.556 -0.010 0.000 0.362 115 H C -1.135 174.129 175.328 -0.106 0.000 1.233 115 H CA -0.460 55.472 56.048 -0.194 0.000 1.124 115 H CB 1.386 30.960 29.762 -0.314 0.000 1.850 115 H HN 1.313 nan 8.280 nan 0.000 0.549 116 V N -0.581 119.227 119.914 -0.178 0.000 2.581 116 V HA 0.547 4.661 4.120 -0.009 0.000 0.303 116 V C -0.159 175.848 176.094 -0.144 0.000 1.041 116 V CA -0.884 61.295 62.300 -0.202 0.000 0.907 116 V CB 1.790 33.528 31.823 -0.142 0.000 0.994 116 V HN 0.808 nan 8.190 nan 0.000 0.442 117 E N 4.296 124.420 120.200 -0.127 0.000 2.113 117 E HA 0.532 4.876 4.350 -0.009 0.000 0.273 117 E C -0.887 175.629 176.600 -0.140 0.000 0.924 117 E CA -0.501 55.859 56.400 -0.067 0.000 0.764 117 E CB 1.982 31.684 29.700 0.003 0.000 1.104 117 E HN 0.654 nan 8.360 nan 0.000 0.406 118 L N 4.202 125.306 121.223 -0.199 0.000 2.439 118 L HA 0.349 4.684 4.340 -0.009 0.000 0.261 118 L C -1.927 174.878 176.870 -0.109 0.000 1.153 118 L CA -2.048 52.654 54.840 -0.229 0.000 0.808 118 L CB 0.072 41.930 42.059 -0.335 0.000 1.126 118 L HN 0.268 nan 8.230 nan 0.000 0.460 119 P HA 0.016 nan 4.420 nan 0.000 0.269 119 P C -1.073 176.217 177.300 -0.015 0.000 1.215 119 P CA -0.198 62.887 63.100 -0.025 0.000 0.780 119 P CB 0.298 31.999 31.700 0.001 0.000 0.898 120 Q N 1.503 121.301 119.800 -0.004 0.000 3.184 120 Q HA 0.141 4.476 4.340 -0.009 0.000 0.288 120 Q C -0.379 175.637 176.000 0.028 0.000 1.412 120 Q CA 0.419 56.225 55.803 0.006 0.000 0.991 120 Q CB -0.276 28.465 28.738 0.004 0.000 1.688 120 Q HN 0.329 nan 8.270 nan 0.000 0.554 121 D N 0.581 121.008 120.400 0.044 0.000 2.591 121 D HA 0.039 4.673 4.640 -0.009 0.000 0.222 121 D C 0.081 176.450 176.300 0.115 0.000 1.360 121 D CA -0.136 53.905 54.000 0.068 0.000 0.967 121 D CB 1.132 41.964 40.800 0.053 0.000 1.456 121 D HN 0.217 nan 8.370 nan 0.000 0.588 122 E N 1.716 122.013 120.200 0.162 0.000 2.077 122 E HA -0.162 4.182 4.350 -0.009 0.000 0.193 122 E C 1.821 178.558 176.600 0.228 0.000 0.989 122 E CA 1.289 57.876 56.400 0.311 0.000 0.800 122 E CB 0.238 30.155 29.700 0.361 0.000 0.746 122 E HN 0.540 nan 8.360 nan 0.000 0.452 123 A N 1.297 124.169 122.820 0.086 0.000 1.898 123 A HA -0.240 4.075 4.320 -0.009 0.000 0.216 123 A C 2.064 179.683 177.584 0.058 0.000 1.181 123 A CA 1.325 53.367 52.037 0.009 0.000 0.620 123 A CB -0.388 18.604 19.000 -0.014 0.000 0.819 123 A HN 0.172 nan 8.150 nan 0.000 0.442 124 Q N -0.550 119.306 119.800 0.093 0.000 2.079 124 Q HA -0.098 4.236 4.340 -0.009 0.000 0.200 124 Q C 2.051 178.167 176.000 0.194 0.000 0.974 124 Q CA 1.456 57.333 55.803 0.123 0.000 0.840 124 Q CB -0.341 28.454 28.738 0.097 0.000 0.898 124 Q HN 0.738 nan 8.270 nan 0.000 0.430 125 I N 0.829 121.518 120.570 0.198 0.000 2.163 125 I HA -0.321 3.844 4.170 -0.009 0.000 0.243 125 I C 2.451 178.818 176.117 0.418 0.000 1.085 125 I CA 1.159 62.613 61.300 0.255 0.000 1.347 125 I CB -0.423 37.679 38.000 0.170 0.000 1.044 125 I HN 0.169 nan 8.210 nan 0.000 0.408 126 A N 0.600 123.655 122.820 0.392 0.000 1.902 126 A HA -0.135 4.179 4.320 -0.009 0.000 0.217 126 A C 2.543 180.246 177.584 0.197 0.000 1.181 126 A CA 1.808 53.955 52.037 0.184 0.000 0.623 126 A CB -0.876 17.773 19.000 -0.585 0.000 0.818 126 A HN 0.430 nan 8.150 nan 0.000 0.443 127 A N -1.753 121.159 122.820 0.153 0.000 1.933 127 A HA -0.163 4.152 4.320 -0.009 0.000 0.218 127 A C 1.999 179.742 177.584 0.265 0.000 1.175 127 A CA 1.472 53.615 52.037 0.177 0.000 0.628 127 A CB -0.874 18.199 19.000 0.121 0.000 0.814 127 A HN 0.825 nan 8.150 nan 0.000 0.444 128 W N 0.342 121.728 121.300 0.144 0.000 2.355 128 W HA -0.148 4.506 4.660 -0.009 0.000 0.309 128 W C 1.926 178.570 176.519 0.209 0.000 1.206 128 W CA 1.768 59.199 57.345 0.144 0.000 1.284 128 W CB -0.204 29.322 29.460 0.110 0.000 1.145 128 W HN 0.317 nan 8.180 nan 0.000 0.502 129 L N 0.915 122.524 121.223 0.643 0.000 2.079 129 L HA -0.152 4.182 4.340 -0.009 0.000 0.210 129 L C 2.413 179.643 176.870 0.600 0.000 1.081 129 L CA 2.203 57.427 54.840 0.640 0.000 0.752 129 L CB -0.853 41.642 42.059 0.726 0.000 0.896 129 L HN 0.049 nan 8.230 nan 0.000 0.433 130 A N -0.992 122.126 122.820 0.497 0.000 1.972 130 A HA -0.127 4.188 4.320 -0.009 0.000 0.219 130 A C 2.123 179.906 177.584 0.331 0.000 1.169 130 A CA 1.945 54.216 52.037 0.391 0.000 0.635 130 A CB -0.691 18.485 19.000 0.293 0.000 0.810 130 A HN 0.359 nan 8.150 nan 0.000 0.446 131 V N -0.386 119.621 119.914 0.154 0.000 2.685 131 V HA -0.081 4.033 4.120 -0.009 0.000 0.244 131 V C 1.563 177.583 176.094 -0.123 0.000 1.054 131 V CA 1.968 64.273 62.300 0.008 0.000 1.076 131 V CB -0.617 31.142 31.823 -0.106 0.000 0.725 131 V HN 0.649 nan 8.190 nan 0.000 0.467 132 N N -0.881 117.583 118.700 -0.393 0.000 2.181 132 N HA 0.453 5.188 4.740 -0.009 0.000 0.207 132 N C 0.537 175.711 175.510 -0.560 0.000 1.182 132 N CA 0.640 53.248 53.050 -0.737 0.000 0.893 132 N CB 1.548 38.916 38.487 -1.865 0.000 1.032 132 N HN 0.502 nan 8.380 nan 0.000 0.513 133 G N 0.769 109.355 108.800 -0.356 0.000 2.549 133 G HA2 -0.160 3.794 3.960 -0.009 0.000 0.404 133 G HA3 -0.160 3.794 3.960 -0.009 0.000 0.404 133 G C -2.899 171.923 174.900 -0.129 0.000 1.292 133 G CA -1.264 43.414 45.100 -0.703 0.000 0.935 133 G HN -0.134 nan 8.290 nan 0.000 0.512 134 P HA 0.372 nan 4.420 nan 0.000 0.265 134 P C -0.129 177.294 177.300 0.205 0.000 1.187 134 P CA -0.128 63.041 63.100 0.115 0.000 0.766 134 P CB 0.910 32.654 31.700 0.074 0.000 0.820 135 V N 2.716 122.750 119.914 0.199 0.000 2.540 135 V HA 0.552 4.666 4.120 -0.009 0.000 0.302 135 V C 0.232 176.361 176.094 0.058 0.000 1.035 135 V CA -0.966 61.404 62.300 0.117 0.000 0.873 135 V CB 1.604 33.473 31.823 0.076 0.000 0.992 135 V HN 0.612 nan 8.190 nan 0.000 0.428 136 A N 4.804 127.669 122.820 0.076 0.000 2.450 136 A HA 0.677 4.992 4.320 -0.009 0.000 0.255 136 A C -0.160 177.414 177.584 -0.016 0.000 1.096 136 A CA -0.135 51.938 52.037 0.060 0.000 0.778 136 A CB 0.399 19.499 19.000 0.167 0.000 1.031 136 A HN 1.503 nan 8.150 nan 0.000 0.494 137 V N -0.301 119.571 119.914 -0.070 0.000 2.841 137 V HA 0.870 4.984 4.120 -0.009 0.000 0.310 137 V C 0.112 176.132 176.094 -0.123 0.000 1.090 137 V CA -0.527 61.709 62.300 -0.107 0.000 0.930 137 V CB 1.064 32.791 31.823 -0.159 0.000 1.014 137 V HN 1.576 nan 8.190 nan 0.000 0.425 138 A N 3.517 126.274 122.820 -0.106 0.000 2.340 138 A HA 0.919 5.234 4.320 -0.009 0.000 0.268 138 A C 0.061 177.575 177.584 -0.116 0.000 1.100 138 A CA 0.076 52.047 52.037 -0.111 0.000 0.803 138 A CB 1.039 19.993 19.000 -0.077 0.000 1.043 138 A HN 2.323 nan 8.150 nan 0.000 0.488 139 V N -0.797 119.031 119.914 -0.143 0.000 3.159 139 V HA 0.582 4.697 4.120 -0.009 0.000 0.308 139 V C -0.804 175.187 176.094 -0.172 0.000 1.190 139 V CA -1.027 61.184 62.300 -0.148 0.000 1.037 139 V CB 2.005 33.717 31.823 -0.185 0.000 1.060 139 V HN 0.760 nan 8.190 nan 0.000 0.437 140 D N 1.972 122.279 120.400 -0.155 0.000 2.365 140 D HA 0.561 5.196 4.640 -0.009 0.000 0.237 140 D C 0.626 176.687 176.300 -0.399 0.000 1.190 140 D CA 0.425 54.316 54.000 -0.181 0.000 0.867 140 D CB 1.545 42.297 40.800 -0.080 0.000 1.050 140 D HN 0.976 nan 8.370 nan 0.000 0.491 141 A N 2.893 125.370 122.820 -0.572 0.000 2.423 141 A HA 0.045 4.360 4.320 -0.009 0.000 0.246 141 A C 1.901 179.242 177.584 -0.405 0.000 1.278 141 A CA 0.304 51.690 52.037 -1.085 0.000 0.903 141 A CB -0.190 18.081 19.000 -1.215 0.000 0.997 141 A HN 0.532 nan 8.150 nan 0.000 0.510 142 S N 0.676 116.263 115.700 -0.190 0.000 2.402 142 S HA -0.180 4.285 4.470 -0.009 0.000 0.233 142 S C 1.666 176.314 174.600 0.080 0.000 1.030 142 S CA 1.732 59.909 58.200 -0.038 0.000 1.003 142 S CB -0.737 62.448 63.200 -0.026 0.000 0.813 142 S HN 1.005 nan 8.310 nan 0.000 0.477 143 S N -1.208 114.583 115.700 0.151 0.000 2.622 143 S HA 0.239 4.703 4.470 -0.009 0.000 0.236 143 S C 0.124 175.048 174.600 0.540 0.000 0.956 143 S CA -0.743 57.630 58.200 0.290 0.000 0.971 143 S CB -0.667 62.684 63.200 0.251 0.000 0.782 143 S HN 0.631 nan 8.310 nan 0.000 0.468 144 W N 1.183 122.639 121.300 0.260 0.000 3.330 144 W HA 0.492 5.147 4.660 -0.008 0.000 0.348 144 W C 1.243 178.106 176.519 0.573 0.000 1.205 144 W CA -1.131 56.478 57.345 0.439 0.000 1.841 144 W CB -0.589 29.175 29.460 0.507 0.000 1.084 144 W HN 0.325 nan 8.180 nan 0.000 0.665 145 M N -0.380 119.545 119.600 0.543 0.000 2.492 145 M HA 0.008 4.482 4.480 -0.009 0.000 0.262 145 M C 1.629 178.145 176.300 0.360 0.000 1.090 145 M CA 1.377 56.919 55.300 0.403 0.000 1.110 145 M CB -1.728 30.992 32.600 0.201 0.000 1.407 145 M HN 0.083 nan 8.290 nan 0.000 0.470 146 T N -4.429 110.317 114.554 0.320 0.000 3.044 146 T HA 0.087 4.431 4.350 -0.009 0.000 0.260 146 T C 0.243 175.024 174.700 0.135 0.000 1.019 146 T CA -0.490 61.725 62.100 0.192 0.000 0.921 146 T CB -0.501 68.442 68.868 0.126 0.000 1.053 146 T HN 0.191 nan 8.240 nan 0.000 0.533 147 Y N 3.284 123.615 120.300 0.051 0.000 2.632 147 Y HA 0.311 4.855 4.550 -0.010 0.000 0.329 147 Y C 1.406 177.080 175.900 -0.377 0.000 1.174 147 Y CA 0.815 58.811 58.100 -0.172 0.000 1.469 147 Y CB 1.003 39.311 38.460 -0.254 0.000 1.242 147 Y HN 0.283 nan 8.280 nan 0.000 0.540 148 T N 1.384 115.395 114.554 -0.905 0.000 2.975 148 T HA 0.590 4.934 4.350 -0.009 0.000 0.261 148 T C 0.400 174.493 174.700 -1.012 0.000 0.984 148 T CA 0.182 61.800 62.100 -0.804 0.000 0.911 148 T CB 0.164 68.791 68.868 -0.402 0.000 1.127 148 T HN 1.057 nan 8.240 nan 0.000 0.514 149 G N -1.025 106.868 108.800 -1.512 0.000 2.328 149 G HA2 0.559 4.514 3.960 -0.009 0.000 0.299 149 G HA3 0.559 4.514 3.960 -0.009 0.000 0.299 149 G C -0.120 174.470 174.900 -0.517 0.000 1.435 149 G CA 0.016 44.586 45.100 -0.884 0.000 0.865 149 G HN 1.438 nan 8.290 nan 0.000 0.601 150 G N -2.203 106.473 108.800 -0.207 0.000 2.728 150 G HA2 0.277 4.231 3.960 -0.009 0.000 0.294 150 G HA3 0.277 4.231 3.960 -0.009 0.000 0.294 150 G C -0.455 174.462 174.900 0.028 0.000 1.342 150 G CA 0.038 45.090 45.100 -0.081 0.000 0.866 150 G HN 1.778 nan 8.290 nan 0.000 0.534 151 V N 1.579 121.489 119.914 -0.007 0.000 2.348 151 V HA 0.509 4.623 4.120 -0.009 0.000 0.270 151 V C 1.075 177.205 176.094 0.061 0.000 1.037 151 V CA 0.116 62.419 62.300 0.004 0.000 0.872 151 V CB 1.294 33.122 31.823 0.009 0.000 1.002 151 V HN 0.829 nan 8.190 nan 0.000 0.464 152 M N 5.117 124.745 119.600 0.047 0.000 2.217 152 M HA 0.165 4.639 4.480 -0.009 0.000 0.352 152 M C 0.972 177.320 176.300 0.080 0.000 1.376 152 M CA 0.338 55.669 55.300 0.052 0.000 1.107 152 M CB 1.048 33.608 32.600 -0.066 0.000 1.723 152 M HN 0.836 nan 8.290 nan 0.000 0.461 153 T N -0.998 113.609 114.554 0.089 0.000 3.003 153 T HA 0.263 4.608 4.350 -0.009 0.000 0.261 153 T C 0.519 175.277 174.700 0.097 0.000 1.003 153 T CA -0.226 61.930 62.100 0.093 0.000 0.917 153 T CB 0.129 69.043 68.868 0.077 0.000 1.084 153 T HN 0.600 nan 8.240 nan 0.000 0.522 154 S N 1.159 116.921 115.700 0.104 0.000 2.668 154 S HA 0.358 4.822 4.470 -0.009 0.000 0.244 154 S C 0.244 174.923 174.600 0.131 0.000 1.140 154 S CA -0.753 57.510 58.200 0.105 0.000 1.134 154 S CB -0.375 62.878 63.200 0.089 0.000 0.954 154 S HN 0.690 nan 8.310 nan 0.000 0.490 155 c N 2.604 121.300 118.600 0.160 0.000 2.634 155 c HA 0.252 4.816 4.570 -0.009 0.000 0.418 155 c C 0.902 175.092 174.090 0.166 0.000 1.373 155 c CA -0.035 56.424 56.329 0.216 0.000 1.756 155 c CB -0.862 41.816 42.510 0.281 0.000 2.589 155 c HN 0.434 nan 8.230 nan 0.000 0.602 156 V N 7.929 127.938 119.914 0.158 0.000 2.485 156 V HA 0.145 4.259 4.120 -0.009 0.000 0.287 156 V C 0.699 176.841 176.094 0.080 0.000 1.022 156 V CA 0.824 63.185 62.300 0.102 0.000 1.067 156 V CB 0.999 32.874 31.823 0.085 0.000 0.967 156 V HN 0.994 nan 8.190 nan 0.000 0.479 157 S N 4.549 120.288 115.700 0.064 0.000 2.080 157 S HA 0.353 4.818 4.470 -0.009 0.000 0.162 157 S C 0.580 175.198 174.600 0.029 0.000 1.618 157 S CA -0.629 57.601 58.200 0.051 0.000 1.200 157 S CB 0.356 63.597 63.200 0.068 0.000 1.135 157 S HN 0.886 nan 8.310 nan 0.000 0.455 158 E N 0.879 121.087 120.200 0.014 0.000 2.399 158 E HA 0.139 4.483 4.350 -0.009 0.000 0.206 158 E C 0.269 176.866 176.600 -0.006 0.000 0.812 158 E CA 0.107 56.511 56.400 0.007 0.000 1.138 158 E CB 0.456 30.162 29.700 0.009 0.000 1.140 158 E HN 0.306 nan 8.360 nan 0.000 0.536 159 Q N 1.034 120.824 119.800 -0.018 0.000 2.263 159 Q HA 0.295 4.630 4.340 -0.009 0.000 0.262 159 Q C -1.773 174.202 176.000 -0.043 0.000 0.984 159 Q CA -0.193 55.594 55.803 -0.027 0.000 0.813 159 Q CB 1.389 30.110 28.738 -0.027 0.000 1.299 159 Q HN 0.053 nan 8.270 nan 0.000 0.428 160 L N 4.025 125.222 121.223 -0.043 0.000 2.534 160 L HA 0.214 4.548 4.340 -0.009 0.000 0.271 160 L C 0.178 177.018 176.870 -0.050 0.000 1.178 160 L CA 0.590 55.398 54.840 -0.053 0.000 0.907 160 L CB 0.347 42.376 42.059 -0.049 0.000 1.164 160 L HN 0.839 nan 8.230 nan 0.000 0.482 161 D N -0.647 119.722 120.400 -0.052 0.000 2.530 161 D HA 0.103 4.737 4.640 -0.009 0.000 0.253 161 D C -0.063 176.258 176.300 0.035 0.000 1.338 161 D CA -0.187 53.795 54.000 -0.030 0.000 0.806 161 D CB 0.232 40.998 40.800 -0.056 0.000 1.160 161 D HN 0.420 nan 8.370 nan 0.000 0.514 162 H N -0.526 118.467 119.070 -0.128 0.000 3.046 162 H HA 0.697 5.247 4.556 -0.009 0.000 0.361 162 H C -1.121 174.133 175.328 -0.123 0.000 1.235 162 H CA -0.462 55.507 56.048 -0.132 0.000 1.146 162 H CB 2.140 31.739 29.762 -0.271 0.000 1.859 162 H HN 0.067 nan 8.280 nan 0.000 0.548 163 G N 1.768 110.357 108.800 -0.352 0.000 2.590 163 G HA2 0.600 4.554 3.960 -0.009 0.000 0.310 163 G HA3 0.600 4.554 3.960 -0.009 0.000 0.310 163 G C -0.996 173.533 174.900 -0.617 0.000 1.347 163 G CA -0.086 44.799 45.100 -0.359 0.000 0.963 163 G HN 0.768 nan 8.290 nan 0.000 0.494 164 V N -0.125 119.536 119.914 -0.421 0.000 3.103 164 V HA 0.874 4.988 4.120 -0.009 0.000 0.311 164 V C -1.421 174.590 176.094 -0.139 0.000 1.322 164 V CA -1.340 60.768 62.300 -0.321 0.000 1.063 164 V CB 1.728 33.381 31.823 -0.285 0.000 1.090 164 V HN 0.787 nan 8.190 nan 0.000 0.462 165 L N 1.054 122.236 121.223 -0.068 0.000 2.372 165 L HA 0.629 4.963 4.340 -0.009 0.000 0.274 165 L C -0.746 176.172 176.870 0.080 0.000 0.988 165 L CA -0.371 54.477 54.840 0.014 0.000 0.833 165 L CB 1.352 43.436 42.059 0.041 0.000 1.236 165 L HN 0.730 nan 8.230 nan 0.000 0.410 166 L N 5.836 127.102 121.223 0.072 0.000 2.418 166 L HA 0.201 4.535 4.340 -0.009 0.000 0.274 166 L C 0.995 178.040 176.870 0.292 0.000 1.135 166 L CA -0.180 54.752 54.840 0.152 0.000 0.870 166 L CB 0.955 43.032 42.059 0.030 0.000 1.154 166 L HN 0.690 nan 8.230 nan 0.000 0.462 167 V N -0.450 119.692 119.914 0.380 0.000 3.477 167 V HA 0.669 4.783 4.120 -0.009 0.000 0.297 167 V C 0.520 176.909 176.094 0.492 0.000 1.433 167 V CA 0.428 62.997 62.300 0.449 0.000 1.052 167 V CB 0.194 32.260 31.823 0.406 0.000 0.895 167 V HN 0.848 nan 8.190 nan 0.000 0.438 168 G N 0.013 109.097 108.800 0.474 0.000 2.349 168 G HA2 0.563 4.517 3.960 -0.009 0.000 0.294 168 G HA3 0.563 4.517 3.960 -0.009 0.000 0.294 168 G C -1.698 173.464 174.900 0.436 0.000 1.380 168 G CA -0.083 45.208 45.100 0.319 0.000 0.811 168 G HN 1.081 nan 8.290 nan 0.000 0.519 169 Y N -1.600 118.767 120.300 0.111 0.000 2.656 169 Y HA 0.835 5.379 4.550 -0.010 0.000 0.334 169 Y C -1.351 174.367 175.900 -0.302 0.000 1.179 169 Y CA -1.672 56.361 58.100 -0.112 0.000 1.050 169 Y CB 1.963 40.200 38.460 -0.373 0.000 1.308 169 Y HN 0.657 nan 8.280 nan 0.000 0.456 170 N N 1.184 119.624 118.700 -0.433 0.000 2.558 170 N HA 0.245 4.980 4.740 -0.009 0.000 0.285 170 N C -1.176 174.096 175.510 -0.397 0.000 1.112 170 N CA -0.413 52.310 53.050 -0.545 0.000 0.857 170 N CB 1.195 39.120 38.487 -0.937 0.000 1.376 170 N HN 0.834 nan 8.380 nan 0.000 0.526 171 D N 0.807 121.127 120.400 -0.133 0.000 2.340 171 D HA 0.101 4.735 4.640 -0.009 0.000 0.220 171 D C 0.677 176.908 176.300 -0.115 0.000 1.039 171 D CA 0.566 54.493 54.000 -0.122 0.000 0.866 171 D CB 0.522 41.288 40.800 -0.056 0.000 0.913 171 D HN 0.395 nan 8.370 nan 0.000 0.523 172 S N 0.067 115.690 115.700 -0.127 0.000 2.503 172 S HA 0.201 4.665 4.470 -0.009 0.000 0.217 172 S C 1.081 175.640 174.600 -0.069 0.000 0.999 172 S CA -0.266 57.883 58.200 -0.084 0.000 0.914 172 S CB 0.491 63.645 63.200 -0.077 0.000 0.782 172 S HN 0.290 nan 8.310 nan 0.000 0.520 173 A N 1.315 124.078 122.820 -0.095 0.000 2.406 173 A HA 0.652 4.967 4.320 -0.009 0.000 0.243 173 A C 1.647 179.236 177.584 0.008 0.000 1.082 173 A CA 0.312 52.342 52.037 -0.012 0.000 0.786 173 A CB -0.167 18.875 19.000 0.071 0.000 1.029 173 A HN 0.342 nan 8.150 nan 0.000 0.495 174 A N 0.991 123.833 122.820 0.038 0.000 1.892 174 A HA 0.071 4.385 4.320 -0.009 0.000 0.218 174 A C 0.909 178.515 177.584 0.036 0.000 1.188 174 A CA 2.036 54.091 52.037 0.030 0.000 0.631 174 A CB -0.650 18.370 19.000 0.033 0.000 0.822 174 A HN 1.036 nan 8.150 nan 0.000 0.447 175 V N 1.470 121.426 119.914 0.070 0.000 2.313 175 V HA 0.293 4.408 4.120 -0.009 0.000 0.278 175 V C -2.579 173.580 176.094 0.108 0.000 1.017 175 V CA -1.747 60.601 62.300 0.080 0.000 0.823 175 V CB 1.134 33.014 31.823 0.096 0.000 1.010 175 V HN 0.153 nan 8.190 nan 0.000 0.443 176 P HA 0.223 nan 4.420 nan 0.000 0.267 176 P C -1.262 176.021 177.300 -0.029 0.000 1.200 176 P CA 0.277 63.313 63.100 -0.106 0.000 0.772 176 P CB 0.228 31.840 31.700 -0.146 0.000 0.855 177 Y N -1.462 118.795 120.300 -0.073 0.000 2.597 177 Y HA 0.666 5.211 4.550 -0.010 0.000 0.340 177 Y C -1.393 174.486 175.900 -0.036 0.000 1.097 177 Y CA -1.670 56.414 58.100 -0.027 0.000 1.037 177 Y CB 0.503 38.990 38.460 0.044 0.000 1.305 177 Y HN 0.322 nan 8.280 nan 0.000 0.463 178 W N 2.316 123.822 121.300 0.344 0.000 2.375 178 W HA 0.728 5.384 4.660 -0.006 0.000 0.336 178 W C -0.772 175.959 176.519 0.354 0.000 1.160 178 W CA -0.702 56.831 57.345 0.313 0.000 1.266 178 W CB 1.357 30.951 29.460 0.223 0.000 1.195 178 W HN 0.377 nan 8.180 nan 0.000 0.599 179 I N 3.826 124.764 120.570 0.613 0.000 2.362 179 I HA 0.377 4.542 4.170 -0.009 0.000 0.289 179 I C -0.439 175.917 176.117 0.399 0.000 0.994 179 I CA -0.654 60.899 61.300 0.422 0.000 1.158 179 I CB 0.713 38.907 38.000 0.323 0.000 1.315 179 I HN 0.133 nan 8.210 nan 0.000 0.451 180 I N 6.083 126.859 120.570 0.344 0.000 2.466 180 I HA 0.307 4.471 4.170 -0.009 0.000 0.289 180 I C -0.159 176.099 176.117 0.235 0.000 1.026 180 I CA -0.810 60.642 61.300 0.252 0.000 1.078 180 I CB 2.065 40.151 38.000 0.145 0.000 1.249 180 I HN 0.516 nan 8.210 nan 0.000 0.429 181 K N 5.303 125.768 120.400 0.108 0.000 2.285 181 K HA 0.223 4.537 4.320 -0.009 0.000 0.286 181 K C -0.450 175.993 176.600 -0.261 0.000 1.072 181 K CA -0.295 55.815 56.287 -0.296 0.000 0.913 181 K CB 0.631 33.048 32.500 -0.138 0.000 1.067 181 K HN 0.486 nan 8.250 nan 0.000 0.479 182 N N 0.793 119.287 118.700 -0.343 0.000 2.478 182 N HA 0.191 4.925 4.740 -0.009 0.000 0.275 182 N C -0.630 174.647 175.510 -0.390 0.000 1.221 182 N CA -0.478 52.313 53.050 -0.431 0.000 0.979 182 N CB 1.428 39.515 38.487 -0.666 0.000 1.202 182 N HN 0.527 nan 8.380 nan 0.000 0.564 183 S N -0.310 115.108 115.700 -0.470 0.000 2.592 183 S HA 0.287 4.751 4.470 -0.009 0.000 0.243 183 S C -0.628 173.894 174.600 -0.129 0.000 1.160 183 S CA -0.670 57.335 58.200 -0.326 0.000 1.145 183 S CB -0.494 62.447 63.200 -0.432 0.000 0.909 183 S HN 0.521 nan 8.310 nan 0.000 0.487 184 W N 3.353 124.500 121.300 -0.255 0.000 2.570 184 W HA 0.388 5.043 4.660 -0.009 0.000 0.410 184 W C 0.778 177.261 176.519 -0.059 0.000 0.889 184 W CA -0.286 56.920 57.345 -0.231 0.000 2.386 184 W CB -1.258 27.953 29.460 -0.416 0.000 1.228 184 W HN 0.699 nan 8.180 nan 0.000 0.692 185 T N -3.633 110.999 114.554 0.130 0.000 0.541 185 T HA -0.276 4.068 4.350 -0.009 0.000 0.774 185 T C 0.991 175.794 174.700 0.171 0.000 0.992 185 T CA 0.967 63.140 62.100 0.121 0.000 4.077 185 T CB -0.805 68.136 68.868 0.122 0.000 2.303 185 T HN 0.282 nan 8.240 nan 0.000 0.398 186 T N -1.271 113.365 114.554 0.136 0.000 3.072 186 T HA 0.025 4.370 4.350 -0.009 0.000 0.266 186 T C 1.746 176.544 174.700 0.163 0.000 1.127 186 T CA 1.487 63.678 62.100 0.151 0.000 1.107 186 T CB -0.347 68.592 68.868 0.119 0.000 0.910 186 T HN 0.815 nan 8.240 nan 0.000 0.513 187 Q N -0.574 119.329 119.800 0.172 0.000 2.297 187 Q HA 0.080 4.415 4.340 -0.009 0.000 0.204 187 Q C 0.391 176.520 176.000 0.215 0.000 0.962 187 Q CA 0.372 56.269 55.803 0.156 0.000 0.879 187 Q CB -0.024 28.796 28.738 0.136 0.000 0.947 187 Q HN 0.763 nan 8.270 nan 0.000 0.462 188 W N 0.901 122.272 121.300 0.119 0.000 2.376 188 W HA 0.412 5.067 4.660 -0.009 0.000 0.322 188 W C 0.841 177.454 176.519 0.156 0.000 1.160 188 W CA 0.986 58.435 57.345 0.173 0.000 1.218 188 W CB 0.523 30.165 29.460 0.304 0.000 1.205 188 W HN 0.313 nan 8.180 nan 0.000 0.559 189 G N 3.707 112.046 108.800 -0.768 0.000 2.547 189 G HA2 -0.319 3.635 3.960 -0.009 0.000 0.271 189 G HA3 -0.319 3.635 3.960 -0.009 0.000 0.271 189 G C -0.448 174.287 174.900 -0.275 0.000 1.209 189 G CA 0.084 44.733 45.100 -0.751 0.000 0.959 189 G HN 0.679 nan 8.290 nan 0.000 0.563 190 E N 2.113 122.270 120.200 -0.072 0.000 1.924 190 E HA 0.406 4.751 4.350 -0.009 0.000 0.261 190 E C 0.168 176.853 176.600 0.141 0.000 1.088 190 E CA 0.262 56.663 56.400 0.001 0.000 0.909 190 E CB -0.109 29.601 29.700 0.016 0.000 1.112 190 E HN 0.530 nan 8.360 nan 0.000 0.425 191 E N 1.128 121.393 120.200 0.109 0.000 2.440 191 E HA -0.317 4.027 4.350 -0.009 0.000 0.246 191 E C 0.787 177.551 176.600 0.274 0.000 1.165 191 E CA 0.323 56.829 56.400 0.177 0.000 0.726 191 E CB -1.310 28.487 29.700 0.162 0.000 1.271 191 E HN 0.986 nan 8.360 nan 0.000 0.397 192 G N -1.622 107.331 108.800 0.254 0.000 2.195 192 G HA2 -0.318 3.636 3.960 -0.009 0.000 0.224 192 G HA3 -0.318 3.636 3.960 -0.009 0.000 0.224 192 G C -0.122 174.834 174.900 0.093 0.000 0.990 192 G CA 0.177 45.400 45.100 0.204 0.000 0.639 192 G HN 0.289 nan 8.290 nan 0.000 0.514 193 Y N -0.277 120.156 120.300 0.220 0.000 2.496 193 Y HA 0.788 5.333 4.550 -0.008 0.000 0.331 193 Y C 0.455 176.432 175.900 0.128 0.000 1.140 193 Y CA -0.822 57.380 58.100 0.170 0.000 1.166 193 Y CB 1.799 40.316 38.460 0.095 0.000 1.249 193 Y HN 0.263 nan 8.280 nan 0.000 0.479 194 I N 1.694 122.368 120.570 0.175 0.000 2.647 194 I HA 0.526 4.691 4.170 -0.009 0.000 0.295 194 I C -1.263 174.796 176.117 -0.096 0.000 1.078 194 I CA -0.888 60.296 61.300 -0.194 0.000 1.048 194 I CB 1.409 38.958 38.000 -0.752 0.000 1.239 194 I HN 0.613 nan 8.210 nan 0.000 0.421 195 R N 7.781 128.211 120.500 -0.117 0.000 2.294 195 R HA 0.602 4.936 4.340 -0.009 0.000 0.319 195 R C -0.741 175.518 176.300 -0.069 0.000 0.984 195 R CA -0.620 55.445 56.100 -0.058 0.000 0.861 195 R CB 1.544 31.685 30.300 -0.266 0.000 1.104 195 R HN 0.610 nan 8.270 nan 0.000 0.451 196 I N -0.793 119.833 120.570 0.093 0.000 2.603 196 I HA 0.661 4.825 4.170 -0.009 0.000 0.300 196 I C 0.089 176.367 176.117 0.268 0.000 1.017 196 I CA -1.183 60.196 61.300 0.132 0.000 1.098 196 I CB 1.996 40.092 38.000 0.160 0.000 1.279 196 I HN 0.554 nan 8.210 nan 0.000 0.437 197 A N 4.592 127.538 122.820 0.209 0.000 2.520 197 A HA 0.174 4.488 4.320 -0.009 0.000 0.235 197 A C 0.006 177.728 177.584 0.229 0.000 1.065 197 A CA 0.027 52.183 52.037 0.198 0.000 0.764 197 A CB 0.194 19.278 19.000 0.140 0.000 1.002 197 A HN 0.854 nan 8.150 nan 0.000 0.502 198 K N 0.953 121.397 120.400 0.075 0.000 2.221 198 K HA 0.532 4.846 4.320 -0.009 0.000 0.258 198 K C 0.718 177.305 176.600 -0.022 0.000 0.944 198 K CA 0.253 56.491 56.287 -0.082 0.000 0.823 198 K CB 0.889 33.026 32.500 -0.605 0.000 1.113 198 K HN 1.573 nan 8.250 nan 0.000 0.431 199 G N 1.750 110.589 108.800 0.064 0.000 2.184 199 G HA2 -0.250 3.705 3.960 -0.009 0.000 0.206 199 G HA3 -0.250 3.705 3.960 -0.009 0.000 0.206 199 G C 0.221 175.169 174.900 0.080 0.000 0.995 199 G CA 0.352 45.482 45.100 0.050 0.000 0.651 199 G HN 0.738 nan 8.290 nan 0.000 0.511 200 S N -0.333 115.436 115.700 0.115 0.000 2.749 200 S HA 0.389 4.854 4.470 -0.009 0.000 0.246 200 S C 0.642 175.313 174.600 0.118 0.000 1.023 200 S CA 0.790 59.051 58.200 0.102 0.000 1.012 200 S CB 0.229 63.484 63.200 0.092 0.000 0.942 200 S HN 1.288 nan 8.310 nan 0.000 0.531 201 N N 2.550 121.340 118.700 0.149 0.000 2.727 201 N HA -0.165 4.569 4.740 -0.009 0.000 0.249 201 N C -0.670 174.922 175.510 0.137 0.000 1.048 201 N CA 0.517 53.651 53.050 0.139 0.000 0.714 201 N CB -1.299 37.244 38.487 0.094 0.000 0.959 201 N HN 0.571 nan 8.380 nan 0.000 0.544 202 Q N -0.318 119.589 119.800 0.178 0.000 2.283 202 Q HA 0.025 4.359 4.340 -0.009 0.000 0.301 202 Q C 1.246 177.354 176.000 0.178 0.000 1.063 202 Q CA 1.105 57.019 55.803 0.184 0.000 0.952 202 Q CB -0.066 28.807 28.738 0.225 0.000 1.166 202 Q HN 0.600 nan 8.270 nan 0.000 0.381 203 c N 1.021 119.722 118.600 0.168 0.000 4.265 203 c HA -0.225 4.339 4.570 -0.009 0.000 0.287 203 c C 1.079 175.204 174.090 0.058 0.000 1.451 203 c CA 0.337 56.749 56.329 0.139 0.000 1.966 203 c CB -2.864 39.801 42.510 0.258 0.000 1.302 203 c HN 1.007 nan 8.230 nan 0.000 0.794 204 L N -2.921 118.334 121.223 0.055 0.000 3.865 204 L HA -0.260 4.074 4.340 -0.009 0.000 0.408 204 L C 1.463 178.332 176.870 -0.002 0.000 1.209 204 L CA 0.608 55.462 54.840 0.024 0.000 0.940 204 L CB -1.767 40.293 42.059 0.002 0.000 1.971 204 L HN 0.534 nan 8.230 nan 0.000 0.899 205 V N 1.128 121.045 119.914 0.004 0.000 2.568 205 V HA -0.252 3.863 4.120 -0.009 0.000 0.253 205 V C 2.438 178.464 176.094 -0.113 0.000 1.072 205 V CA 2.620 64.871 62.300 -0.081 0.000 1.084 205 V CB -0.228 31.509 31.823 -0.144 0.000 0.676 205 V HN 0.744 nan 8.190 nan 0.000 0.469 206 K N -1.109 119.270 120.400 -0.035 0.000 2.418 206 K HA -0.040 4.274 4.320 -0.009 0.000 0.195 206 K C 1.533 178.115 176.600 -0.030 0.000 1.035 206 K CA 0.937 57.209 56.287 -0.024 0.000 1.003 206 K CB -0.136 32.389 32.500 0.041 0.000 0.793 206 K HN 0.401 nan 8.250 nan 0.000 0.494 207 E N 1.475 121.656 120.200 -0.030 0.000 2.152 207 E HA -0.103 4.241 4.350 -0.009 0.000 0.192 207 E C 0.111 176.692 176.600 -0.033 0.000 0.983 207 E CA 0.935 57.321 56.400 -0.024 0.000 0.818 207 E CB 0.240 29.928 29.700 -0.019 0.000 0.758 207 E HN 0.511 nan 8.360 nan 0.000 0.467 208 E N -0.083 120.089 120.200 -0.047 0.000 3.544 208 E HA 0.392 4.736 4.350 -0.009 0.000 0.264 208 E C -1.567 175.002 176.600 -0.052 0.000 1.225 208 E CA -0.201 56.174 56.400 -0.042 0.000 1.045 208 E CB 0.682 30.358 29.700 -0.040 0.000 1.338 208 E HN 0.035 nan 8.360 nan 0.000 0.395 209 A N 1.623 124.403 122.820 -0.066 0.000 2.304 209 A HA 0.791 5.105 4.320 -0.009 0.000 0.323 209 A C -0.294 177.235 177.584 -0.091 0.000 1.195 209 A CA -0.289 51.691 52.037 -0.095 0.000 0.826 209 A CB 1.125 20.043 19.000 -0.137 0.000 1.184 209 A HN 0.434 nan 8.150 nan 0.000 0.496 210 S N 0.641 116.307 115.700 -0.057 0.000 2.615 210 S HA 0.850 5.314 4.470 -0.009 0.000 0.269 210 S C -0.672 173.891 174.600 -0.063 0.000 1.161 210 S CA -0.308 57.870 58.200 -0.035 0.000 0.817 210 S CB 1.489 64.805 63.200 0.193 0.000 1.131 210 S HN 1.686 nan 8.310 nan 0.000 0.467 211 S N -0.206 115.381 115.700 -0.187 0.000 2.533 211 S HA 0.724 5.189 4.470 -0.009 0.000 0.271 211 S C -0.231 174.080 174.600 -0.482 0.000 1.143 211 S CA -0.179 57.869 58.200 -0.254 0.000 0.891 211 S CB 1.167 64.300 63.200 -0.111 0.000 1.105 211 S HN 1.709 nan 8.310 nan 0.000 0.468 212 A N 2.627 124.971 122.820 -0.793 0.000 2.492 212 A HA 0.554 4.868 4.320 -0.009 0.000 0.236 212 A C -0.309 177.190 177.584 -0.142 0.000 1.078 212 A CA -0.103 51.590 52.037 -0.573 0.000 0.773 212 A CB 0.062 18.812 19.000 -0.417 0.000 1.023 212 A HN 0.969 nan 8.150 nan 0.000 0.504 213 V N 2.127 122.002 119.914 -0.065 0.000 2.448 213 V HA 0.388 4.502 4.120 -0.009 0.000 0.295 213 V C -0.264 175.861 176.094 0.052 0.000 1.025 213 V CA -0.526 61.789 62.300 0.026 0.000 0.859 213 V CB 1.432 33.271 31.823 0.027 0.000 0.988 213 V HN 0.625 nan 8.190 nan 0.000 0.431 214 V N 4.538 124.505 119.914 0.088 0.000 2.427 214 V HA 0.904 5.018 4.120 -0.009 0.000 0.286 214 V C 0.776 176.926 176.094 0.092 0.000 1.034 214 V CA 0.617 63.003 62.300 0.142 0.000 0.893 214 V CB 0.754 32.708 31.823 0.218 0.000 0.982 214 V HN 1.348 nan 8.190 nan 0.000 0.452 215 G N 0.000 108.860 108.800 0.101 0.000 5.446 215 G HA2 0.000 3.954 3.960 -0.009 0.000 0.244 215 G HA3 0.000 3.954 3.960 -0.009 0.000 0.244 215 G CA 0.000 45.139 45.100 0.066 0.000 0.502 215 G HN 0.000 nan 8.290 nan 0.000 0.925