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 1yde_1_I DATA FIRST_RESID 7 DATA SEQUENCE YAGKVVVVTG GGRGIGAGIV RAFVNSGARV VICDKDESGG RALEQELPGA DATA SEQUENCE VFILCDVTQE DDVKTLVSET IRRFGRLDCV VNNAGHHPPP QRPEETSAQG DATA SEQUENCE FRQLLELNLL GTYTLTKLAL PYLRKSQGNV INISSLVGAI GQAQAVPYVA DATA SEQUENCE TKGAVTAMTK ALALDESPYG VRVNCISPGN IWTPLWEELA ALMPDPRASI DATA SEQUENCE REGMLAQPLG RMGQPAEVGA AAVFLASEAN FCTGIELLVT GGAELGY 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 7 Y HA 0.000 nan 4.550 nan 0.000 0.201 7 Y C 0.000 175.936 175.900 0.060 0.000 1.272 7 Y CA 0.000 58.145 58.100 0.074 0.000 1.940 7 Y CB 0.000 38.550 38.460 0.149 0.000 1.050 8 A N 0.155 123.007 122.820 0.052 0.000 2.462 8 A HA 0.488 4.808 4.320 -0.000 0.000 0.243 8 A C 1.570 179.100 177.584 -0.090 0.000 1.076 8 A CA 0.997 53.029 52.037 -0.009 0.000 0.773 8 A CB -0.400 18.606 19.000 0.010 0.000 1.010 8 A HN 1.543 nan 8.150 nan 0.000 0.493 9 G N 1.019 109.762 108.800 -0.095 0.000 2.148 9 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.254 9 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.254 9 G C 0.170 174.963 174.900 -0.179 0.000 0.981 9 G CA 0.697 45.730 45.100 -0.112 0.000 0.670 9 G HN 0.747 nan 8.290 nan 0.000 0.528 10 K N -0.311 119.928 120.400 -0.269 0.000 2.166 10 K HA 0.706 5.026 4.320 -0.000 0.000 0.245 10 K C -0.243 176.205 176.600 -0.252 0.000 0.967 10 K CA -0.782 55.276 56.287 -0.381 0.000 0.863 10 K CB 2.691 34.617 32.500 -0.957 0.000 1.107 10 K HN 0.087 nan 8.250 nan 0.000 0.436 11 V N 2.037 121.830 119.914 -0.202 0.000 2.448 11 V HA 0.344 4.464 4.120 -0.000 0.000 0.295 11 V C -0.455 175.556 176.094 -0.137 0.000 1.025 11 V CA -0.898 61.297 62.300 -0.176 0.000 0.859 11 V CB 1.756 33.506 31.823 -0.121 0.000 0.988 11 V HN 0.417 nan 8.190 nan 0.000 0.431 12 V N 5.299 125.108 119.914 -0.176 0.000 2.588 12 V HA 0.532 4.652 4.120 -0.000 0.000 0.304 12 V C -0.332 175.649 176.094 -0.189 0.000 1.042 12 V CA -0.717 61.438 62.300 -0.242 0.000 0.877 12 V CB 2.155 33.663 31.823 -0.525 0.000 0.996 12 V HN 0.568 nan 8.190 nan 0.000 0.425 13 V N 5.051 124.874 119.914 -0.152 0.000 2.398 13 V HA 0.497 4.617 4.120 -0.000 0.000 0.286 13 V C -0.293 175.745 176.094 -0.093 0.000 1.026 13 V CA -0.497 61.748 62.300 -0.092 0.000 0.868 13 V CB 1.913 33.702 31.823 -0.057 0.000 0.982 13 V HN 0.640 nan 8.190 nan 0.000 0.443 14 V N 4.233 124.118 119.914 -0.048 0.000 2.378 14 V HA 0.419 4.539 4.120 -0.000 0.000 0.288 14 V C 0.457 176.569 176.094 0.030 0.000 1.016 14 V CA -0.552 61.745 62.300 -0.005 0.000 0.840 14 V CB 1.800 33.643 31.823 0.033 0.000 0.994 14 V HN 0.999 nan 8.190 nan 0.000 0.431 15 T N 0.964 115.538 114.554 0.033 0.000 2.904 15 T HA 0.531 4.881 4.350 -0.000 0.000 0.290 15 T C 1.144 175.886 174.700 0.071 0.000 1.018 15 T CA 0.419 62.547 62.100 0.047 0.000 1.075 15 T CB 1.365 70.256 68.868 0.038 0.000 0.986 15 T HN 1.939 nan 8.240 nan 0.000 0.523 16 G N 1.030 109.881 108.800 0.085 0.000 2.283 16 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.280 16 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.280 16 G C 0.777 175.737 174.900 0.099 0.000 1.029 16 G CA 0.174 45.331 45.100 0.095 0.000 0.840 16 G HN 1.489 nan 8.290 nan 0.000 0.505 17 G N -0.604 108.263 108.800 0.112 0.000 3.141 17 G HA2 0.412 4.372 3.960 -0.000 0.000 0.218 17 G HA3 0.412 4.372 3.960 -0.000 0.000 0.218 17 G C 1.379 176.344 174.900 0.109 0.000 1.170 17 G CA 0.946 46.113 45.100 0.111 0.000 0.769 17 G HN 1.076 nan 8.290 nan 0.000 0.546 18 G N 0.487 109.350 108.800 0.105 0.000 2.484 18 G HA2 0.242 4.202 3.960 -0.000 0.000 0.218 18 G HA3 0.242 4.202 3.960 -0.000 0.000 0.218 18 G C 0.858 175.777 174.900 0.031 0.000 1.130 18 G CA 0.469 45.604 45.100 0.058 0.000 0.784 18 G HN 0.695 nan 8.290 nan 0.000 0.543 19 R N -3.341 117.187 120.500 0.047 0.000 2.756 19 R HA 0.535 4.875 4.340 -0.000 0.000 0.273 19 R C 0.742 177.070 176.300 0.046 0.000 1.030 19 R CA -0.125 55.998 56.100 0.038 0.000 0.887 19 R CB -0.126 30.185 30.300 0.019 0.000 1.274 19 R HN 0.712 nan 8.270 nan 0.000 0.461 20 G N 1.007 109.830 108.800 0.037 0.000 2.634 20 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.309 20 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.309 20 G C 0.908 175.843 174.900 0.059 0.000 1.265 20 G CA 0.665 45.783 45.100 0.031 0.000 0.998 20 G HN 0.643 nan 8.290 nan 0.000 0.551 21 I N 1.636 122.240 120.570 0.055 0.000 2.194 21 I HA -0.153 4.017 4.170 -0.000 0.000 0.246 21 I C 3.120 179.285 176.117 0.080 0.000 1.093 21 I CA 2.047 63.387 61.300 0.068 0.000 1.355 21 I CB -0.855 37.184 38.000 0.065 0.000 1.046 21 I HN 0.636 nan 8.210 nan 0.000 0.413 22 G N 0.403 109.252 108.800 0.083 0.000 2.418 22 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.217 22 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.217 22 G C 1.849 176.809 174.900 0.100 0.000 1.158 22 G CA 0.811 45.968 45.100 0.094 0.000 0.771 22 G HN 0.507 nan 8.290 nan 0.000 0.545 23 A N 0.799 123.671 122.820 0.087 0.000 1.969 23 A HA 0.196 4.516 4.320 -0.000 0.000 0.218 23 A C 2.669 180.306 177.584 0.089 0.000 1.169 23 A CA 1.933 54.021 52.037 0.085 0.000 0.635 23 A CB -0.899 18.143 19.000 0.070 0.000 0.810 23 A HN 0.501 nan 8.150 nan 0.000 0.445 24 G N 0.214 109.067 108.800 0.087 0.000 2.418 24 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.217 24 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.217 24 G C 1.501 176.450 174.900 0.081 0.000 1.158 24 G CA 1.163 46.309 45.100 0.078 0.000 0.771 24 G HN 0.495 nan 8.290 nan 0.000 0.545 25 I N 0.253 120.890 120.570 0.111 0.000 2.202 25 I HA -0.141 4.029 4.170 -0.000 0.000 0.242 25 I C 2.783 179.056 176.117 0.260 0.000 1.091 25 I CA 0.427 61.831 61.300 0.172 0.000 1.368 25 I CB -0.437 37.687 38.000 0.206 0.000 1.058 25 I HN 0.011 nan 8.210 nan 0.000 0.410 26 V N 1.061 121.098 119.914 0.204 0.000 2.252 26 V HA -0.334 3.786 4.120 -0.000 0.000 0.249 26 V C 2.623 178.824 176.094 0.178 0.000 1.056 26 V CA 2.077 64.494 62.300 0.195 0.000 1.022 26 V CB -0.815 31.086 31.823 0.131 0.000 0.641 26 V HN 0.375 nan 8.190 nan 0.000 0.445 27 R N -0.074 120.498 120.500 0.119 0.000 2.091 27 R HA -0.138 4.202 4.340 -0.000 0.000 0.238 27 R C 2.439 178.779 176.300 0.066 0.000 1.136 27 R CA 1.509 57.659 56.100 0.084 0.000 0.959 27 R CB -0.676 29.660 30.300 0.061 0.000 0.856 27 R HN 0.555 nan 8.270 nan 0.000 0.437 28 A N 0.450 123.291 122.820 0.036 0.000 1.908 28 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 28 A C 1.881 179.405 177.584 -0.100 0.000 1.181 28 A CA 1.288 53.286 52.037 -0.064 0.000 0.627 28 A CB -0.548 18.365 19.000 -0.145 0.000 0.818 28 A HN 0.218 nan 8.150 nan 0.000 0.445 29 F N -0.409 119.561 119.950 0.032 0.000 2.206 29 F HA -0.079 4.448 4.527 -0.000 0.000 0.298 29 F C 2.440 178.274 175.800 0.056 0.000 1.090 29 F CA 1.264 59.294 58.000 0.051 0.000 1.323 29 F CB -0.416 38.619 39.000 0.058 0.000 1.028 29 F HN 0.017 nan 8.300 nan 0.000 0.492 30 V N 0.204 120.249 119.914 0.218 0.000 2.343 30 V HA -0.317 3.803 4.120 -0.000 0.000 0.247 30 V C 1.898 178.045 176.094 0.089 0.000 1.051 30 V CA 2.057 64.433 62.300 0.127 0.000 1.036 30 V CB -0.749 31.129 31.823 0.091 0.000 0.654 30 V HN 0.289 nan 8.190 nan 0.000 0.451 31 N N 0.256 118.995 118.700 0.065 0.000 2.289 31 N HA -0.107 4.633 4.740 -0.000 0.000 0.184 31 N C 1.855 177.389 175.510 0.040 0.000 1.016 31 N CA 1.375 54.447 53.050 0.037 0.000 0.872 31 N CB -0.314 38.180 38.487 0.011 0.000 0.973 31 N HN 0.399 nan 8.380 nan 0.000 0.433 32 S N -1.108 114.627 115.700 0.060 0.000 2.515 32 S HA 0.152 4.621 4.470 -0.000 0.000 0.231 32 S C 1.503 176.177 174.600 0.124 0.000 0.987 32 S CA 0.738 58.993 58.200 0.091 0.000 0.936 32 S CB -0.013 63.266 63.200 0.131 0.000 0.766 32 S HN 0.586 nan 8.310 nan 0.000 0.528 33 G N 0.829 109.691 108.800 0.104 0.000 2.176 33 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.232 33 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.232 33 G C 0.121 175.059 174.900 0.063 0.000 0.986 33 G CA -0.150 44.992 45.100 0.071 0.000 0.643 33 G HN 0.830 nan 8.290 nan 0.000 0.522 34 A N -0.230 122.669 122.820 0.131 0.000 2.322 34 A HA 0.797 5.117 4.320 -0.000 0.000 0.269 34 A C 0.623 178.198 177.584 -0.014 0.000 1.094 34 A CA 0.318 52.405 52.037 0.084 0.000 0.807 34 A CB 0.524 19.699 19.000 0.292 0.000 1.047 34 A HN 1.069 nan 8.150 nan 0.000 0.487 35 R N 1.259 121.674 120.500 -0.141 0.000 2.234 35 R HA 0.471 4.811 4.340 -0.000 0.000 0.324 35 R C -1.368 174.782 176.300 -0.251 0.000 1.054 35 R CA 0.112 56.044 56.100 -0.280 0.000 0.912 35 R CB 0.100 30.067 30.300 -0.556 0.000 1.030 35 R HN 0.378 nan 8.270 nan 0.000 0.455 36 V N 5.503 125.315 119.914 -0.171 0.000 2.495 36 V HA 0.394 4.514 4.120 -0.000 0.000 0.298 36 V C -0.500 175.555 176.094 -0.065 0.000 1.031 36 V CA -0.987 61.254 62.300 -0.100 0.000 0.871 36 V CB 1.942 33.764 31.823 -0.002 0.000 0.988 36 V HN 0.541 nan 8.190 nan 0.000 0.432 37 V N 6.271 126.160 119.914 -0.042 0.000 2.333 37 V HA 0.399 4.519 4.120 -0.000 0.000 0.274 37 V C 0.117 176.228 176.094 0.029 0.000 1.028 37 V CA -0.287 62.029 62.300 0.027 0.000 0.851 37 V CB 1.172 33.023 31.823 0.046 0.000 1.000 37 V HN 0.671 nan 8.190 nan 0.000 0.456 38 I N 5.046 125.667 120.570 0.085 0.000 2.396 38 I HA 0.197 4.367 4.170 -0.000 0.000 0.289 38 I C 0.335 176.495 176.117 0.071 0.000 1.056 38 I CA 0.233 61.617 61.300 0.141 0.000 1.365 38 I CB 0.632 38.803 38.000 0.285 0.000 1.407 38 I HN 0.651 nan 8.210 nan 0.000 0.509 39 C N 8.068 127.395 119.300 0.045 0.000 2.271 39 C HA 0.751 5.211 4.460 -0.000 0.000 0.323 39 C C -0.738 174.294 174.990 0.070 0.000 1.245 39 C CA -0.090 58.913 59.018 -0.024 0.000 1.548 39 C CB -0.564 27.158 27.740 -0.030 0.000 2.214 39 C HN 0.932 nan 8.230 nan 0.000 0.477 40 D N 3.480 123.949 120.400 0.115 0.000 2.725 40 D HA 0.167 4.807 4.640 -0.000 0.000 0.292 40 D C -0.070 176.358 176.300 0.214 0.000 1.288 40 D CA -0.643 53.458 54.000 0.170 0.000 0.784 40 D CB 0.724 41.626 40.800 0.170 0.000 1.308 40 D HN 0.557 nan 8.370 nan 0.000 0.429 41 K N -0.842 119.650 120.400 0.154 0.000 2.418 41 K HA 0.044 4.364 4.320 -0.000 0.000 0.195 41 K C 0.069 176.764 176.600 0.158 0.000 1.035 41 K CA 0.232 56.604 56.287 0.141 0.000 1.003 41 K CB -0.069 32.476 32.500 0.076 0.000 0.793 41 K HN 0.233 nan 8.250 nan 0.000 0.494 42 D N 2.743 123.235 120.400 0.155 0.000 2.483 42 D HA -0.025 4.615 4.640 -0.000 0.000 0.220 42 D C 0.794 177.084 176.300 -0.017 0.000 1.173 42 D CA -0.213 53.829 54.000 0.069 0.000 0.964 42 D CB 0.837 41.663 40.800 0.044 0.000 1.046 42 D HN 0.366 nan 8.370 nan 0.000 0.517 43 E N 1.939 122.123 120.200 -0.026 0.000 2.152 43 E HA -0.185 4.165 4.350 -0.000 0.000 0.192 43 E C 1.442 177.810 176.600 -0.386 0.000 0.983 43 E CA 0.676 56.902 56.400 -0.290 0.000 0.818 43 E CB 0.123 29.848 29.700 0.041 0.000 0.758 43 E HN 0.346 nan 8.360 nan 0.000 0.467 44 S N -0.357 115.233 115.700 -0.183 0.000 2.356 44 S HA -0.089 4.381 4.470 -0.000 0.000 0.223 44 S C 2.007 176.506 174.600 -0.168 0.000 1.032 44 S CA 1.599 59.714 58.200 -0.143 0.000 1.005 44 S CB -0.648 62.509 63.200 -0.071 0.000 0.867 44 S HN 0.465 nan 8.310 nan 0.000 0.449 45 G N 0.171 108.878 108.800 -0.154 0.000 2.404 45 G HA2 0.047 4.007 3.960 -0.000 0.000 0.215 45 G HA3 0.047 4.007 3.960 -0.000 0.000 0.215 45 G C 1.507 176.285 174.900 -0.202 0.000 1.174 45 G CA 0.774 45.800 45.100 -0.125 0.000 0.780 45 G HN 0.629 nan 8.290 nan 0.000 0.537 46 G N 0.449 109.010 108.800 -0.398 0.000 2.418 46 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.217 46 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.217 46 G C 1.924 176.487 174.900 -0.561 0.000 1.158 46 G CA 0.595 45.358 45.100 -0.562 0.000 0.771 46 G HN 0.378 nan 8.290 nan 0.000 0.545 47 R N 0.470 120.553 120.500 -0.695 0.000 2.115 47 R HA 0.057 4.397 4.340 -0.000 0.000 0.230 47 R C 2.961 179.180 176.300 -0.135 0.000 1.111 47 R CA 0.988 56.904 56.100 -0.306 0.000 0.976 47 R CB -0.345 29.817 30.300 -0.229 0.000 0.870 47 R HN 0.370 nan 8.270 nan 0.000 0.445 48 A N 1.253 123.992 122.820 -0.135 0.000 1.873 48 A HA -0.143 4.177 4.320 -0.000 0.000 0.215 48 A C 2.092 179.657 177.584 -0.032 0.000 1.186 48 A CA 0.927 52.926 52.037 -0.063 0.000 0.616 48 A CB -0.426 18.541 19.000 -0.056 0.000 0.823 48 A HN 0.140 nan 8.150 nan 0.000 0.442 49 L N 0.162 121.365 121.223 -0.034 0.000 2.017 49 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 49 L C 2.453 179.340 176.870 0.029 0.000 1.073 49 L CA 2.531 57.376 54.840 0.008 0.000 0.745 49 L CB -0.632 41.441 42.059 0.024 0.000 0.894 49 L HN 0.669 nan 8.230 nan 0.000 0.432 50 E N -1.247 118.973 120.200 0.034 0.000 2.085 50 E HA -0.300 4.050 4.350 -0.000 0.000 0.194 50 E C 2.156 178.785 176.600 0.049 0.000 0.994 50 E CA 1.524 57.964 56.400 0.068 0.000 0.801 50 E CB -0.157 29.610 29.700 0.112 0.000 0.743 50 E HN 0.604 nan 8.360 nan 0.000 0.453 51 Q N -0.017 119.799 119.800 0.027 0.000 2.124 51 Q HA -0.211 4.129 4.340 -0.000 0.000 0.202 51 Q C 2.147 178.161 176.000 0.024 0.000 0.977 51 Q CA 1.697 57.514 55.803 0.023 0.000 0.850 51 Q CB -0.006 28.738 28.738 0.009 0.000 0.901 51 Q HN 0.407 nan 8.270 nan 0.000 0.429 52 E N -0.099 120.114 120.200 0.022 0.000 2.076 52 E HA -0.077 4.273 4.350 -0.000 0.000 0.190 52 E C -0.113 176.504 176.600 0.029 0.000 0.979 52 E CA 0.284 56.698 56.400 0.023 0.000 0.807 52 E CB 0.248 29.961 29.700 0.022 0.000 0.761 52 E HN 0.206 nan 8.360 nan 0.000 0.454 53 L N 2.022 123.267 121.223 0.035 0.000 2.262 53 L HA 0.261 4.601 4.340 -0.000 0.000 0.288 53 L C -1.913 174.980 176.870 0.039 0.000 1.035 53 L CA -1.870 52.993 54.840 0.038 0.000 0.820 53 L CB 1.376 43.462 42.059 0.046 0.000 1.204 53 L HN -0.032 nan 8.230 nan 0.000 0.424 54 P HA -0.140 nan 4.420 nan 0.000 0.218 54 P C 1.478 178.795 177.300 0.028 0.000 1.148 54 P CA 0.955 64.075 63.100 0.033 0.000 0.822 54 P CB 0.301 32.017 31.700 0.027 0.000 0.784 55 G N -1.178 107.634 108.800 0.021 0.000 2.679 55 G HA2 0.153 4.112 3.960 -0.000 0.000 0.212 55 G HA3 0.153 4.112 3.960 -0.000 0.000 0.212 55 G C 0.495 175.389 174.900 -0.010 0.000 1.137 55 G CA 0.436 45.535 45.100 -0.001 0.000 0.787 55 G HN 0.467 nan 8.290 nan 0.000 0.534 56 A N -0.145 122.691 122.820 0.027 0.000 2.337 56 A HA 0.747 5.067 4.320 -0.000 0.000 0.329 56 A C -0.488 177.145 177.584 0.081 0.000 1.146 56 A CA -0.436 51.628 52.037 0.046 0.000 0.800 56 A CB 1.827 20.870 19.000 0.071 0.000 1.220 56 A HN 0.929 nan 8.150 nan 0.000 0.472 57 V N -0.550 119.429 119.914 0.108 0.000 2.876 57 V HA 0.842 4.962 4.120 -0.000 0.000 0.312 57 V C -0.960 175.255 176.094 0.201 0.000 1.085 57 V CA -0.864 61.535 62.300 0.165 0.000 0.945 57 V CB 1.559 33.509 31.823 0.212 0.000 1.017 57 V HN 0.953 nan 8.190 nan 0.000 0.428 58 F N 4.568 124.552 119.950 0.057 0.000 2.427 58 F HA 0.801 5.328 4.527 -0.000 0.000 0.346 58 F C -0.497 175.326 175.800 0.038 0.000 1.120 58 F CA -1.268 56.758 58.000 0.043 0.000 1.033 58 F CB 1.106 40.127 39.000 0.034 0.000 1.126 58 F HN 0.536 nan 8.300 nan 0.000 0.462 59 I N 7.499 127.601 120.570 -0.781 0.000 2.418 59 I HA 0.210 4.380 4.170 -0.000 0.000 0.287 59 I C -1.031 174.486 176.117 -1.001 0.000 1.008 59 I CA -1.221 59.667 61.300 -0.687 0.000 1.104 59 I CB 1.723 39.547 38.000 -0.293 0.000 1.264 59 I HN 0.448 nan 8.210 nan 0.000 0.438 60 L N 7.787 128.530 121.223 -0.801 0.000 2.477 60 L HA 0.256 4.596 4.340 -0.000 0.000 0.272 60 L C -0.527 176.215 176.870 -0.212 0.000 1.157 60 L CA 0.521 55.113 54.840 -0.414 0.000 0.889 60 L CB 0.486 42.496 42.059 -0.082 0.000 1.158 60 L HN 0.782 nan 8.230 nan 0.000 0.473 61 C N 5.286 124.510 119.300 -0.127 0.000 2.832 61 C HA 0.396 4.856 4.460 -0.000 0.000 0.383 61 C C -1.130 173.852 174.990 -0.013 0.000 1.046 61 C CA -0.955 58.020 59.018 -0.071 0.000 1.242 61 C CB 0.959 28.641 27.740 -0.098 0.000 1.693 61 C HN 0.881 nan 8.230 nan 0.000 0.497 62 D N 3.181 123.581 120.400 -0.001 0.000 2.317 62 D HA 0.291 4.931 4.640 -0.000 0.000 0.234 62 D C 1.247 177.555 176.300 0.013 0.000 1.112 62 D CA -0.157 53.852 54.000 0.016 0.000 0.840 62 D CB 1.898 42.708 40.800 0.018 0.000 1.078 62 D HN 0.705 nan 8.370 nan 0.000 0.486 63 V N 2.013 121.940 119.914 0.022 0.000 3.141 63 V HA -0.090 4.030 4.120 -0.000 0.000 0.265 63 V C 1.765 177.880 176.094 0.034 0.000 1.126 63 V CA 1.813 64.128 62.300 0.025 0.000 1.141 63 V CB -1.335 30.508 31.823 0.033 0.000 0.743 63 V HN 0.679 nan 8.190 nan 0.000 0.492 64 T N -3.054 111.521 114.554 0.035 0.000 3.085 64 T HA 0.041 4.391 4.350 -0.000 0.000 0.263 64 T C 0.906 175.625 174.700 0.032 0.000 1.127 64 T CA 0.368 62.492 62.100 0.039 0.000 1.103 64 T CB -0.250 68.639 68.868 0.035 0.000 0.921 64 T HN 0.527 nan 8.240 nan 0.000 0.510 65 Q N 1.307 121.120 119.800 0.023 0.000 2.400 65 Q HA 0.309 4.649 4.340 -0.000 0.000 0.255 65 Q C 0.651 176.658 176.000 0.013 0.000 1.008 65 Q CA -0.196 55.617 55.803 0.016 0.000 0.841 65 Q CB 1.846 30.590 28.738 0.010 0.000 1.220 65 Q HN 0.533 nan 8.270 nan 0.000 0.474 66 E N 2.153 122.363 120.200 0.017 0.000 2.118 66 E HA -0.224 4.126 4.350 -0.000 0.000 0.195 66 E C 0.125 176.726 176.600 0.002 0.000 0.992 66 E CA 1.350 57.759 56.400 0.014 0.000 0.804 66 E CB 0.551 30.264 29.700 0.021 0.000 0.741 66 E HN 0.527 nan 8.360 nan 0.000 0.458 67 D N 0.176 120.576 120.400 0.000 0.000 2.183 67 D HA -0.104 4.536 4.640 -0.000 0.000 0.203 67 D C 1.301 177.593 176.300 -0.014 0.000 0.969 67 D CA 0.781 54.777 54.000 -0.006 0.000 0.842 67 D CB -0.116 40.681 40.800 -0.005 0.000 0.957 67 D HN 0.155 nan 8.370 nan 0.000 0.484 68 D N -0.796 119.595 120.400 -0.014 0.000 2.123 68 D HA -0.113 4.527 4.640 -0.000 0.000 0.196 68 D C 2.081 178.363 176.300 -0.032 0.000 0.992 68 D CA 0.668 54.653 54.000 -0.024 0.000 0.833 68 D CB -0.028 40.761 40.800 -0.019 0.000 0.954 68 D HN 0.069 nan 8.370 nan 0.000 0.455 69 V N 0.554 120.455 119.914 -0.022 0.000 2.453 69 V HA -0.167 3.953 4.120 -0.000 0.000 0.247 69 V C 2.217 178.294 176.094 -0.028 0.000 1.048 69 V CA 1.248 63.533 62.300 -0.025 0.000 1.049 69 V CB -0.346 31.467 31.823 -0.016 0.000 0.672 69 V HN 0.157 nan 8.190 nan 0.000 0.457 70 K N 0.115 120.502 120.400 -0.020 0.000 2.009 70 K HA -0.197 4.123 4.320 -0.000 0.000 0.210 70 K C 2.306 178.888 176.600 -0.031 0.000 1.049 70 K CA 2.117 58.394 56.287 -0.016 0.000 0.929 70 K CB -0.560 31.933 32.500 -0.010 0.000 0.714 70 K HN 0.434 nan 8.250 nan 0.000 0.440 71 T N 2.148 116.679 114.554 -0.038 0.000 2.720 71 T HA -0.157 4.193 4.350 -0.000 0.000 0.268 71 T C 1.803 176.461 174.700 -0.071 0.000 1.037 71 T CA 1.279 63.348 62.100 -0.052 0.000 1.144 71 T CB -0.248 68.590 68.868 -0.050 0.000 0.864 71 T HN 0.157 nan 8.240 nan 0.000 0.444 72 L N 1.265 122.445 121.223 -0.072 0.000 1.989 72 L HA -0.092 4.248 4.340 -0.000 0.000 0.211 72 L C 2.411 179.226 176.870 -0.092 0.000 1.071 72 L CA 1.666 56.455 54.840 -0.085 0.000 0.749 72 L CB -0.690 41.322 42.059 -0.078 0.000 0.890 72 L HN 0.070 nan 8.230 nan 0.000 0.431 73 V N 0.066 119.929 119.914 -0.085 0.000 2.295 73 V HA -0.275 3.845 4.120 -0.000 0.000 0.246 73 V C 2.804 178.784 176.094 -0.189 0.000 1.049 73 V CA 1.854 64.080 62.300 -0.124 0.000 1.024 73 V CB -1.097 30.683 31.823 -0.071 0.000 0.648 73 V HN 0.781 nan 8.190 nan 0.000 0.447 74 S N -0.463 115.159 115.700 -0.130 0.000 2.382 74 S HA -0.214 4.256 4.470 -0.000 0.000 0.228 74 S C 1.854 176.363 174.600 -0.152 0.000 1.027 74 S CA 1.319 59.440 58.200 -0.132 0.000 0.991 74 S CB -0.419 62.740 63.200 -0.068 0.000 0.823 74 S HN 0.590 nan 8.310 nan 0.000 0.469 75 E N 1.389 121.506 120.200 -0.139 0.000 2.072 75 E HA -0.066 4.284 4.350 -0.000 0.000 0.191 75 E C 2.289 178.766 176.600 -0.205 0.000 0.985 75 E CA 1.607 57.911 56.400 -0.160 0.000 0.801 75 E CB -0.904 28.714 29.700 -0.136 0.000 0.750 75 E HN 0.672 nan 8.360 nan 0.000 0.452 76 T N 1.856 116.315 114.554 -0.158 0.000 2.746 76 T HA -0.099 4.250 4.350 -0.000 0.000 0.267 76 T C 1.943 176.562 174.700 -0.135 0.000 1.039 76 T CA 0.753 62.800 62.100 -0.088 0.000 1.142 76 T CB -0.002 68.844 68.868 -0.036 0.000 0.866 76 T HN 0.032 nan 8.240 nan 0.000 0.444 77 I N 2.229 122.660 120.570 -0.231 0.000 2.202 77 I HA -0.098 4.072 4.170 -0.000 0.000 0.242 77 I C 2.650 178.657 176.117 -0.182 0.000 1.091 77 I CA 1.376 62.526 61.300 -0.249 0.000 1.368 77 I CB -1.172 36.568 38.000 -0.433 0.000 1.058 77 I HN 0.370 nan 8.210 nan 0.000 0.410 78 R N 1.043 121.430 120.500 -0.189 0.000 2.120 78 R HA -0.120 4.220 4.340 -0.000 0.000 0.234 78 R C 2.219 178.385 176.300 -0.224 0.000 1.123 78 R CA 1.320 57.321 56.100 -0.164 0.000 0.975 78 R CB -0.480 29.738 30.300 -0.136 0.000 0.866 78 R HN 0.242 nan 8.270 nan 0.000 0.446 79 R N -0.748 119.530 120.500 -0.370 0.000 2.080 79 R HA 0.078 4.418 4.340 -0.000 0.000 0.222 79 R C 1.017 176.905 176.300 -0.687 0.000 1.107 79 R CA 1.254 56.965 56.100 -0.649 0.000 0.980 79 R CB 0.044 29.700 30.300 -1.073 0.000 0.879 79 R HN 0.262 nan 8.270 nan 0.000 0.439 80 F N -1.723 118.185 119.950 -0.070 0.000 2.706 80 F HA 0.380 4.907 4.527 -0.000 0.000 0.308 80 F C 1.438 177.200 175.800 -0.063 0.000 1.095 80 F CA 0.187 58.150 58.000 -0.063 0.000 1.244 80 F CB 0.676 39.636 39.000 -0.067 0.000 1.063 80 F HN 0.177 nan 8.300 nan 0.000 0.582 81 G N 1.467 110.287 108.800 0.034 0.000 2.184 81 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.264 81 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.264 81 G C 0.411 175.321 174.900 0.018 0.000 0.975 81 G CA 0.464 45.571 45.100 0.010 0.000 0.642 81 G HN 0.590 nan 8.290 nan 0.000 0.536 82 R N -2.097 118.417 120.500 0.023 0.000 2.712 82 R HA 0.793 5.133 4.340 -0.000 0.000 0.272 82 R C -2.177 174.118 176.300 -0.008 0.000 1.032 82 R CA -1.212 54.896 56.100 0.014 0.000 0.874 82 R CB 1.039 31.348 30.300 0.015 0.000 1.256 82 R HN 0.742 nan 8.270 nan 0.000 0.468 83 L N 1.443 122.667 121.223 0.002 0.000 2.482 83 L HA 0.438 4.778 4.340 -0.000 0.000 0.269 83 L C -1.306 175.573 176.870 0.015 0.000 0.967 83 L CA 0.052 54.888 54.840 -0.007 0.000 0.851 83 L CB 2.197 44.247 42.059 -0.015 0.000 1.242 83 L HN 0.881 nan 8.230 nan 0.000 0.404 84 D N 2.081 122.475 120.400 -0.011 0.000 2.422 84 D HA 0.247 4.887 4.640 -0.000 0.000 0.218 84 D C -0.213 176.132 176.300 0.076 0.000 1.047 84 D CA 0.559 54.569 54.000 0.017 0.000 0.885 84 D CB 0.629 41.393 40.800 -0.061 0.000 1.035 84 D HN 0.409 nan 8.370 nan 0.000 0.502 85 C N 0.542 119.862 119.300 0.033 0.000 2.891 85 C HA 0.593 5.053 4.460 -0.000 0.000 0.342 85 C C -1.683 173.266 174.990 -0.068 0.000 1.126 85 C CA -0.558 58.466 59.018 0.010 0.000 1.322 85 C CB 0.688 28.448 27.740 0.033 0.000 1.763 85 C HN -0.059 nan 8.230 nan 0.000 0.491 86 V N 6.150 126.037 119.914 -0.045 0.000 2.409 86 V HA 0.496 4.616 4.120 -0.000 0.000 0.291 86 V C -0.292 175.779 176.094 -0.038 0.000 1.020 86 V CA -0.364 61.907 62.300 -0.048 0.000 0.848 86 V CB 1.804 33.614 31.823 -0.021 0.000 0.990 86 V HN 0.727 nan 8.190 nan 0.000 0.430 87 V N 5.379 125.264 119.914 -0.049 0.000 2.311 87 V HA 0.374 4.494 4.120 -0.000 0.000 0.275 87 V C 0.201 176.306 176.094 0.019 0.000 1.022 87 V CA -0.780 61.520 62.300 0.000 0.000 0.830 87 V CB 1.194 33.028 31.823 0.019 0.000 1.012 87 V HN 0.800 nan 8.190 nan 0.000 0.452 88 N N 4.216 122.934 118.700 0.028 0.000 2.555 88 N HA 0.107 4.847 4.740 -0.000 0.000 0.244 88 N C 0.653 176.193 175.510 0.050 0.000 1.114 88 N CA 0.056 53.127 53.050 0.035 0.000 0.963 88 N CB 0.919 39.425 38.487 0.032 0.000 1.276 88 N HN 0.730 nan 8.380 nan 0.000 0.510 89 N N 1.187 119.922 118.700 0.060 0.000 2.250 89 N HA 0.061 4.801 4.740 -0.000 0.000 0.190 89 N C 0.110 175.670 175.510 0.083 0.000 1.116 89 N CA -0.300 52.795 53.050 0.074 0.000 0.881 89 N CB 0.423 38.960 38.487 0.082 0.000 1.006 89 N HN 0.429 nan 8.380 nan 0.000 0.491 90 A N -0.019 122.847 122.820 0.077 0.000 2.561 90 A HA 0.511 4.831 4.320 -0.000 0.000 0.234 90 A C 0.660 178.305 177.584 0.102 0.000 1.055 90 A CA 0.777 52.866 52.037 0.087 0.000 0.756 90 A CB -0.510 18.534 19.000 0.074 0.000 0.986 90 A HN 0.469 nan 8.150 nan 0.000 0.505 91 G N 0.255 109.135 108.800 0.133 0.000 2.368 91 G HA2 0.461 4.421 3.960 -0.000 0.000 0.301 91 G HA3 0.461 4.421 3.960 -0.000 0.000 0.301 91 G C -1.508 173.548 174.900 0.259 0.000 1.640 91 G CA -0.640 44.566 45.100 0.175 0.000 0.941 91 G HN 1.388 nan 8.290 nan 0.000 0.695 92 H N 0.592 119.768 119.070 0.177 0.000 2.547 92 H HA 0.652 5.208 4.556 -0.000 0.000 0.342 92 H C -0.902 174.574 175.328 0.247 0.000 1.048 92 H CA -0.713 55.437 56.048 0.170 0.000 1.204 92 H CB 1.389 31.223 29.762 0.120 0.000 1.493 92 H HN 0.547 nan 8.280 nan 0.000 0.511 93 H N 6.835 125.675 119.070 -0.382 0.000 2.690 93 H HA 0.311 4.867 4.556 -0.000 0.000 0.289 93 H C -2.371 172.471 175.328 -0.811 0.000 1.089 93 H CA -2.513 53.094 56.048 -0.735 0.000 1.299 93 H CB 0.452 29.694 29.762 -0.867 0.000 1.405 93 H HN 0.603 nan 8.280 nan 0.000 0.463 94 P HA 0.100 nan 4.420 nan 0.000 0.272 94 P C -2.412 174.799 177.300 -0.149 0.000 1.254 94 P CA -0.983 61.987 63.100 -0.216 0.000 0.795 94 P CB -0.045 31.653 31.700 -0.003 0.000 1.022 95 P HA 0.213 nan 4.420 nan 0.000 0.273 95 P C -2.513 174.741 177.300 -0.076 0.000 1.250 95 P CA -1.437 61.596 63.100 -0.113 0.000 0.793 95 P CB -1.267 30.396 31.700 -0.062 0.000 1.011 96 P HA 0.089 nan 4.420 nan 0.000 0.264 96 P C -0.765 176.523 177.300 -0.019 0.000 1.193 96 P CA 0.513 63.588 63.100 -0.041 0.000 0.763 96 P CB 0.051 31.724 31.700 -0.046 0.000 0.810 97 Q N 1.900 121.697 119.800 -0.005 0.000 2.289 97 Q HA 0.516 4.856 4.340 -0.000 0.000 0.270 97 Q C -0.659 175.340 176.000 -0.001 0.000 1.038 97 Q CA -1.088 54.714 55.803 -0.003 0.000 0.812 97 Q CB 2.122 30.860 28.738 -0.001 0.000 1.300 97 Q HN 0.268 nan 8.270 nan 0.000 0.427 98 R N 2.039 122.540 120.500 0.002 0.000 2.694 98 R HA 0.090 4.430 4.340 -0.000 0.000 0.268 98 R C -1.678 174.625 176.300 0.006 0.000 1.061 98 R CA -1.308 54.795 56.100 0.004 0.000 1.133 98 R CB 0.018 30.321 30.300 0.006 0.000 1.020 98 R HN 0.462 nan 8.270 nan 0.000 0.475 99 P HA -0.183 nan 4.420 nan 0.000 0.215 99 P C 0.278 177.592 177.300 0.024 0.000 1.153 99 P CA 1.330 64.439 63.100 0.014 0.000 0.853 99 P CB 0.225 31.937 31.700 0.020 0.000 0.788 100 E N 0.233 120.446 120.200 0.022 0.000 2.209 100 E HA -0.200 4.150 4.350 -0.000 0.000 0.196 100 E C 1.451 178.066 176.600 0.024 0.000 0.993 100 E CA 1.179 57.593 56.400 0.023 0.000 0.819 100 E CB -0.927 28.784 29.700 0.018 0.000 0.745 100 E HN 0.587 nan 8.360 nan 0.000 0.477 101 E N 0.766 120.978 120.200 0.020 0.000 2.476 101 E HA 0.044 4.394 4.350 -0.000 0.000 0.196 101 E C 0.143 176.758 176.600 0.024 0.000 1.029 101 E CA 0.152 56.565 56.400 0.020 0.000 0.896 101 E CB 0.031 29.739 29.700 0.014 0.000 1.012 101 E HN 0.182 nan 8.360 nan 0.000 0.475 102 T N 0.226 114.797 114.554 0.028 0.000 2.849 102 T HA 0.406 4.756 4.350 -0.000 0.000 0.284 102 T C 0.388 175.127 174.700 0.065 0.000 1.004 102 T CA -0.530 61.593 62.100 0.037 0.000 1.021 102 T CB 1.637 70.516 68.868 0.018 0.000 1.013 102 T HN 0.130 nan 8.240 nan 0.000 0.527 103 S N -0.289 115.464 115.700 0.088 0.000 2.599 103 S HA 0.710 5.180 4.470 -0.000 0.000 0.294 103 S C 1.268 175.966 174.600 0.164 0.000 1.094 103 S CA -0.606 57.655 58.200 0.102 0.000 0.931 103 S CB 1.417 64.662 63.200 0.074 0.000 1.093 103 S HN 1.063 nan 8.310 nan 0.000 0.488 104 A N 0.695 123.596 122.820 0.135 0.000 1.933 104 A HA -0.077 4.243 4.320 -0.000 0.000 0.218 104 A C 2.138 179.789 177.584 0.113 0.000 1.175 104 A CA 1.831 53.942 52.037 0.123 0.000 0.628 104 A CB -1.058 17.964 19.000 0.036 0.000 0.814 104 A HN 0.762 nan 8.150 nan 0.000 0.444 105 Q N 0.002 119.854 119.800 0.086 0.000 2.050 105 Q HA -0.066 4.274 4.340 -0.000 0.000 0.202 105 Q C 2.060 178.124 176.000 0.106 0.000 0.980 105 Q CA 2.168 58.014 55.803 0.073 0.000 0.840 105 Q CB -1.208 27.560 28.738 0.052 0.000 0.898 105 Q HN 0.508 nan 8.270 nan 0.000 0.424 106 G N -0.569 108.304 108.800 0.121 0.000 2.442 106 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.219 106 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.219 106 G C 1.479 176.496 174.900 0.195 0.000 1.141 106 G CA 0.646 45.824 45.100 0.130 0.000 0.763 106 G HN 0.461 nan 8.290 nan 0.000 0.554 107 F N 1.092 121.065 119.950 0.039 0.000 2.102 107 F HA -0.061 4.466 4.527 -0.000 0.000 0.298 107 F C 3.101 178.917 175.800 0.026 0.000 1.105 107 F CA 1.017 59.037 58.000 0.034 0.000 1.239 107 F CB 0.086 39.100 39.000 0.023 0.000 0.991 107 F HN 0.025 nan 8.300 nan 0.000 0.474 108 R N 0.008 120.640 120.500 0.220 0.000 2.091 108 R HA -0.255 4.085 4.340 -0.000 0.000 0.238 108 R C 2.245 178.608 176.300 0.106 0.000 1.136 108 R CA 1.926 58.079 56.100 0.087 0.000 0.959 108 R CB -0.723 29.593 30.300 0.028 0.000 0.856 108 R HN 0.458 nan 8.270 nan 0.000 0.437 109 Q N 0.489 120.358 119.800 0.115 0.000 2.119 109 Q HA -0.154 4.186 4.340 -0.000 0.000 0.201 109 Q C 2.051 178.120 176.000 0.115 0.000 0.972 109 Q CA 1.088 56.948 55.803 0.094 0.000 0.847 109 Q CB 0.068 28.856 28.738 0.083 0.000 0.903 109 Q HN 0.189 nan 8.270 nan 0.000 0.433 110 L N 0.334 121.651 121.223 0.156 0.000 2.109 110 L HA -0.108 4.232 4.340 -0.000 0.000 0.207 110 L C 2.004 178.959 176.870 0.143 0.000 1.086 110 L CA 1.227 56.164 54.840 0.162 0.000 0.760 110 L CB -0.253 41.901 42.059 0.159 0.000 0.910 110 L HN 0.244 nan 8.230 nan 0.000 0.437 111 L N -0.915 120.408 121.223 0.168 0.000 2.079 111 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 111 L C 2.585 179.500 176.870 0.075 0.000 1.081 111 L CA 0.879 55.790 54.840 0.118 0.000 0.752 111 L CB -0.589 41.534 42.059 0.107 0.000 0.896 111 L HN 0.236 nan 8.230 nan 0.000 0.433 112 E N -0.094 120.150 120.200 0.073 0.000 2.038 112 E HA -0.248 4.101 4.350 -0.000 0.000 0.195 112 E C 2.039 178.679 176.600 0.067 0.000 1.000 112 E CA 1.358 57.794 56.400 0.059 0.000 0.803 112 E CB -0.495 29.237 29.700 0.053 0.000 0.750 112 E HN 0.220 nan 8.360 nan 0.000 0.448 113 L N 1.407 122.677 121.223 0.078 0.000 2.023 113 L HA -0.094 4.246 4.340 -0.000 0.000 0.205 113 L C 1.523 178.443 176.870 0.083 0.000 1.073 113 L CA 1.822 56.712 54.840 0.082 0.000 0.745 113 L CB -0.782 41.336 42.059 0.098 0.000 0.900 113 L HN 0.024 nan 8.230 nan 0.000 0.435 114 N N -1.167 117.582 118.700 0.083 0.000 2.354 114 N HA -0.057 4.683 4.740 -0.000 0.000 0.179 114 N C 1.493 177.025 175.510 0.036 0.000 1.021 114 N CA 1.190 54.273 53.050 0.056 0.000 0.887 114 N CB 0.050 38.548 38.487 0.018 0.000 0.974 114 N HN 0.317 nan 8.380 nan 0.000 0.437 115 L N -0.349 120.902 121.223 0.046 0.000 2.541 115 L HA 0.324 4.664 4.340 -0.000 0.000 0.187 115 L C 1.575 178.494 176.870 0.082 0.000 1.098 115 L CA 0.779 55.647 54.840 0.046 0.000 0.846 115 L CB -0.569 41.505 42.059 0.025 0.000 1.151 115 L HN -0.060 nan 8.230 nan 0.000 0.492 116 L N -0.155 121.115 121.223 0.077 0.000 2.217 116 L HA -0.008 4.332 4.340 -0.000 0.000 0.211 116 L C 2.355 179.325 176.870 0.167 0.000 1.107 116 L CA 1.036 55.948 54.840 0.121 0.000 0.783 116 L CB -1.165 40.931 42.059 0.061 0.000 0.919 116 L HN 0.499 nan 8.230 nan 0.000 0.442 117 G N -0.176 108.688 108.800 0.107 0.000 2.446 117 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.217 117 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.217 117 G C 1.572 176.517 174.900 0.076 0.000 1.168 117 G CA 1.327 46.477 45.100 0.083 0.000 0.771 117 G HN 0.259 nan 8.290 nan 0.000 0.551 118 T N -0.130 114.474 114.554 0.084 0.000 2.746 118 T HA -0.175 4.175 4.350 -0.000 0.000 0.267 118 T C 1.961 176.706 174.700 0.075 0.000 1.039 118 T CA 1.414 63.555 62.100 0.068 0.000 1.142 118 T CB -0.339 68.570 68.868 0.068 0.000 0.866 118 T HN 0.416 nan 8.240 nan 0.000 0.444 119 Y N 1.942 122.246 120.300 0.007 0.000 2.145 119 Y HA -0.179 4.371 4.550 -0.000 0.000 0.286 119 Y C 2.578 178.481 175.900 0.004 0.000 1.145 119 Y CA 1.667 59.769 58.100 0.004 0.000 1.148 119 Y CB -0.868 37.593 38.460 0.002 0.000 0.981 119 Y HN 0.068 nan 8.280 nan 0.000 0.507 120 T N 1.430 115.935 114.554 -0.082 0.000 2.674 120 T HA -0.209 4.141 4.350 -0.000 0.000 0.265 120 T C 1.779 176.385 174.700 -0.157 0.000 1.039 120 T CA 1.750 63.760 62.100 -0.150 0.000 1.150 120 T CB -0.733 68.158 68.868 0.038 0.000 0.864 120 T HN 0.344 nan 8.240 nan 0.000 0.427 121 L N 0.977 122.154 121.223 -0.077 0.000 2.046 121 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 121 L C 2.492 179.317 176.870 -0.075 0.000 1.077 121 L CA 1.894 56.700 54.840 -0.057 0.000 0.747 121 L CB -1.230 40.814 42.059 -0.025 0.000 0.896 121 L HN 0.219 nan 8.230 nan 0.000 0.432 122 T N -0.509 113.988 114.554 -0.095 0.000 2.708 122 T HA -0.260 4.090 4.350 -0.000 0.000 0.266 122 T C 1.851 176.471 174.700 -0.134 0.000 1.037 122 T CA 1.831 63.877 62.100 -0.090 0.000 1.146 122 T CB -0.248 68.575 68.868 -0.074 0.000 0.865 122 T HN 0.343 nan 8.240 nan 0.000 0.435 123 K N 0.861 121.109 120.400 -0.253 0.000 2.032 123 K HA -0.042 4.278 4.320 -0.000 0.000 0.209 123 K C 2.108 178.616 176.600 -0.154 0.000 1.048 123 K CA 1.302 57.426 56.287 -0.271 0.000 0.927 123 K CB -0.365 31.839 32.500 -0.493 0.000 0.712 123 K HN 0.280 nan 8.250 nan 0.000 0.441 124 L N -0.057 121.098 121.223 -0.112 0.000 2.217 124 L HA -0.006 4.334 4.340 -0.000 0.000 0.211 124 L C 2.435 179.345 176.870 0.067 0.000 1.107 124 L CA 0.813 55.637 54.840 -0.027 0.000 0.783 124 L CB -0.288 41.762 42.059 -0.016 0.000 0.919 124 L HN 0.290 nan 8.230 nan 0.000 0.442 125 A N -0.235 122.612 122.820 0.046 0.000 2.021 125 A HA -0.010 4.310 4.320 -0.000 0.000 0.216 125 A C 2.218 179.866 177.584 0.107 0.000 1.163 125 A CA 0.616 52.730 52.037 0.128 0.000 0.676 125 A CB -0.373 18.655 19.000 0.047 0.000 0.818 125 A HN 0.303 nan 8.150 nan 0.000 0.453 126 L N -0.368 120.846 121.223 -0.014 0.000 2.079 126 L HA -0.124 4.216 4.340 -0.000 0.000 0.210 126 L C -0.593 176.195 176.870 -0.136 0.000 1.081 126 L CA 1.316 56.116 54.840 -0.067 0.000 0.752 126 L CB -1.178 40.820 42.059 -0.102 0.000 0.896 126 L HN 0.236 nan 8.230 nan 0.000 0.433 127 P HA -0.200 nan 4.420 nan 0.000 0.216 127 P C 0.928 177.990 177.300 -0.397 0.000 1.150 127 P CA 1.613 64.476 63.100 -0.394 0.000 0.843 127 P CB -0.021 31.320 31.700 -0.598 0.000 0.787 128 Y N -1.611 118.655 120.300 -0.056 0.000 2.314 128 Y HA 0.023 4.573 4.550 -0.000 0.000 0.294 128 Y C 2.284 178.167 175.900 -0.029 0.000 1.119 128 Y CA 0.365 58.443 58.100 -0.037 0.000 1.179 128 Y CB -1.027 37.415 38.460 -0.031 0.000 1.025 128 Y HN -0.194 nan 8.280 nan 0.000 0.541 129 L N -0.145 121.144 121.223 0.110 0.000 2.046 129 L HA -0.236 4.104 4.340 -0.000 0.000 0.208 129 L C 2.465 179.355 176.870 0.034 0.000 1.077 129 L CA 1.404 56.280 54.840 0.061 0.000 0.747 129 L CB -0.489 41.594 42.059 0.040 0.000 0.896 129 L HN 0.169 nan 8.230 nan 0.000 0.432 130 R N 0.249 120.742 120.500 -0.011 0.000 2.091 130 R HA -0.183 4.157 4.340 -0.000 0.000 0.238 130 R C 2.314 178.624 176.300 0.017 0.000 1.136 130 R CA 1.470 57.564 56.100 -0.010 0.000 0.959 130 R CB -0.219 30.012 30.300 -0.114 0.000 0.856 130 R HN 0.355 nan 8.270 nan 0.000 0.437 131 K N 0.082 120.484 120.400 0.004 0.000 2.148 131 K HA -0.066 4.254 4.320 -0.000 0.000 0.204 131 K C 1.993 178.617 176.600 0.040 0.000 1.050 131 K CA 1.649 57.950 56.287 0.022 0.000 0.942 131 K CB 0.068 32.581 32.500 0.022 0.000 0.724 131 K HN 0.184 nan 8.250 nan 0.000 0.446 132 S N 0.210 115.939 115.700 0.048 0.000 2.575 132 S HA 0.010 4.480 4.470 -0.000 0.000 0.215 132 S C 0.203 174.829 174.600 0.042 0.000 0.966 132 S CA -0.280 57.944 58.200 0.040 0.000 0.911 132 S CB 0.181 63.404 63.200 0.037 0.000 0.780 132 S HN 0.143 nan 8.310 nan 0.000 0.514 133 Q N 0.655 120.486 119.800 0.051 0.000 2.451 133 Q HA -0.132 4.208 4.340 -0.000 0.000 0.305 133 Q C 0.604 176.644 176.000 0.066 0.000 1.345 133 Q CA 0.819 56.658 55.803 0.061 0.000 0.854 133 Q CB -2.368 26.404 28.738 0.057 0.000 1.162 133 Q HN 0.759 nan 8.270 nan 0.000 0.440 134 G N 1.067 109.906 108.800 0.065 0.000 2.489 134 G HA2 0.433 4.393 3.960 -0.000 0.000 0.271 134 G HA3 0.433 4.393 3.960 -0.000 0.000 0.271 134 G C 0.251 175.193 174.900 0.070 0.000 1.427 134 G CA 0.233 45.380 45.100 0.078 0.000 1.057 134 G HN 0.518 nan 8.290 nan 0.000 0.532 135 N N -3.498 115.243 118.700 0.068 0.000 2.708 135 N HA 0.499 5.239 4.740 -0.000 0.000 0.257 135 N C -1.634 173.894 175.510 0.030 0.000 1.373 135 N CA -0.846 52.231 53.050 0.045 0.000 0.843 135 N CB 2.145 40.655 38.487 0.037 0.000 1.503 135 N HN 0.394 nan 8.380 nan 0.000 0.504 136 V N 0.825 120.751 119.914 0.019 0.000 2.495 136 V HA 0.528 4.648 4.120 -0.000 0.000 0.298 136 V C -0.476 175.628 176.094 0.017 0.000 1.031 136 V CA -0.569 61.739 62.300 0.014 0.000 0.871 136 V CB 1.085 32.915 31.823 0.010 0.000 0.988 136 V HN 0.649 nan 8.190 nan 0.000 0.432 137 I N 4.614 125.198 120.570 0.023 0.000 2.410 137 I HA 0.437 4.607 4.170 -0.000 0.000 0.286 137 I C -0.522 175.618 176.117 0.038 0.000 1.009 137 I CA -0.425 60.898 61.300 0.037 0.000 1.111 137 I CB 1.600 39.640 38.000 0.067 0.000 1.262 137 I HN 0.521 nan 8.210 nan 0.000 0.443 138 N N 6.843 125.564 118.700 0.034 0.000 2.430 138 N HA 0.435 5.175 4.740 -0.000 0.000 0.292 138 N C -0.626 174.907 175.510 0.038 0.000 1.051 138 N CA -0.514 52.556 53.050 0.034 0.000 0.917 138 N CB 2.199 40.702 38.487 0.026 0.000 1.164 138 N HN 0.351 nan 8.380 nan 0.000 0.484 139 I N 1.227 121.823 120.570 0.044 0.000 2.291 139 I HA 0.183 4.353 4.170 -0.000 0.000 0.290 139 I C 1.240 177.377 176.117 0.033 0.000 1.050 139 I CA 0.049 61.378 61.300 0.048 0.000 1.245 139 I CB 0.005 38.043 38.000 0.065 0.000 1.405 139 I HN 0.363 nan 8.210 nan 0.000 0.478 140 S N 4.298 120.010 115.700 0.021 0.000 2.666 140 S HA 0.592 5.062 4.470 -0.000 0.000 0.230 140 S C 0.150 174.755 174.600 0.008 0.000 1.146 140 S CA -0.205 57.990 58.200 -0.009 0.000 1.162 140 S CB 1.040 64.230 63.200 -0.016 0.000 1.085 140 S HN 0.688 nan 8.310 nan 0.000 0.514 141 S N -0.711 114.987 115.700 -0.003 0.000 2.543 141 S HA 0.338 4.808 4.470 -0.000 0.000 0.274 141 S C 0.010 174.629 174.600 0.031 0.000 1.149 141 S CA -0.562 57.663 58.200 0.042 0.000 0.866 141 S CB 1.020 64.273 63.200 0.089 0.000 1.111 141 S HN 0.586 nan 8.310 nan 0.000 0.457 142 L N 5.463 126.715 121.223 0.048 0.000 2.129 142 L HA -0.030 4.310 4.340 -0.000 0.000 0.212 142 L C 2.252 179.148 176.870 0.043 0.000 1.087 142 L CA 2.906 57.770 54.840 0.039 0.000 0.757 142 L CB -0.608 41.474 42.059 0.040 0.000 0.896 142 L HN 0.836 nan 8.230 nan 0.000 0.434 143 V N -2.907 117.048 119.914 0.069 0.000 2.759 143 V HA 0.025 4.145 4.120 -0.000 0.000 0.256 143 V C 2.386 178.493 176.094 0.022 0.000 1.080 143 V CA 1.320 63.663 62.300 0.072 0.000 1.101 143 V CB -1.963 29.946 31.823 0.145 0.000 0.698 143 V HN 0.416 nan 8.190 nan 0.000 0.477 144 G N 0.185 108.974 108.800 -0.018 0.000 2.442 144 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.219 144 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.219 144 G C 1.622 176.512 174.900 -0.016 0.000 1.141 144 G CA 1.222 46.295 45.100 -0.045 0.000 0.763 144 G HN 0.876 nan 8.290 nan 0.000 0.554 145 A N 0.542 123.362 122.820 -0.001 0.000 1.943 145 A HA 0.331 4.651 4.320 -0.000 0.000 0.213 145 A C 2.188 179.779 177.584 0.013 0.000 1.181 145 A CA 1.204 53.244 52.037 0.006 0.000 0.653 145 A CB -0.087 18.919 19.000 0.009 0.000 0.833 145 A HN 0.726 nan 8.150 nan 0.000 0.451 146 I N -4.941 115.641 120.570 0.020 0.000 4.240 146 I HA 0.546 4.716 4.170 -0.000 0.000 0.331 146 I C 0.777 176.912 176.117 0.030 0.000 1.381 146 I CA 0.107 61.422 61.300 0.026 0.000 1.136 146 I CB 0.087 38.106 38.000 0.031 0.000 1.137 146 I HN 0.409 nan 8.210 nan 0.000 0.411 147 G N 2.599 111.418 108.800 0.030 0.000 2.795 147 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.664 147 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.664 147 G C -0.848 174.085 174.900 0.054 0.000 1.381 147 G CA 0.037 45.158 45.100 0.035 0.000 0.853 147 G HN 0.989 nan 8.290 nan 0.000 0.545 148 Q N -0.969 118.867 119.800 0.060 0.000 2.522 148 Q HA 0.739 5.079 4.340 -0.000 0.000 0.285 148 Q C -0.261 175.773 176.000 0.056 0.000 0.982 148 Q CA -0.346 55.499 55.803 0.070 0.000 0.805 148 Q CB 1.281 30.082 28.738 0.106 0.000 1.457 148 Q HN 2.365 nan 8.270 nan 0.000 0.394 149 A N 1.591 124.440 122.820 0.048 0.000 2.407 149 A HA 0.279 4.599 4.320 -0.000 0.000 0.248 149 A C -0.064 177.542 177.584 0.037 0.000 1.082 149 A CA 0.447 52.505 52.037 0.035 0.000 0.785 149 A CB 0.085 19.101 19.000 0.027 0.000 1.020 149 A HN 0.906 nan 8.150 nan 0.000 0.489 150 Q N -1.153 118.661 119.800 0.025 0.000 2.453 150 Q HA -0.233 4.107 4.340 -0.000 0.000 0.294 150 Q C 0.214 176.233 176.000 0.033 0.000 1.295 150 Q CA 0.799 56.613 55.803 0.018 0.000 0.853 150 Q CB -1.845 26.898 28.738 0.009 0.000 1.193 150 Q HN 1.622 nan 8.270 nan 0.000 0.461 151 A N -0.969 121.873 122.820 0.036 0.000 3.019 151 A HA 0.381 4.701 4.320 -0.000 0.000 0.202 151 A C 0.729 178.309 177.584 -0.007 0.000 0.924 151 A CA -0.026 52.044 52.037 0.054 0.000 1.156 151 A CB 0.363 19.455 19.000 0.153 0.000 1.265 151 A HN 0.140 nan 8.150 nan 0.000 0.526 152 V N 0.808 120.682 119.914 -0.067 0.000 2.255 152 V HA -0.163 3.957 4.120 -0.000 0.000 0.247 152 V C -0.101 175.808 176.094 -0.308 0.000 1.051 152 V CA 2.965 65.189 62.300 -0.126 0.000 1.018 152 V CB -1.049 30.717 31.823 -0.096 0.000 0.641 152 V HN 0.476 nan 8.190 nan 0.000 0.445 153 P HA -0.194 nan 4.420 nan 0.000 0.215 153 P C 1.613 178.681 177.300 -0.386 0.000 1.157 153 P CA 1.549 64.093 63.100 -0.928 0.000 0.868 153 P CB -0.161 31.062 31.700 -0.794 0.000 0.788 154 Y N 0.342 120.454 120.300 -0.314 0.000 2.181 154 Y HA -0.205 4.345 4.550 -0.000 0.000 0.288 154 Y C 2.087 177.856 175.900 -0.219 0.000 1.146 154 Y CA 1.360 59.293 58.100 -0.279 0.000 1.164 154 Y CB -0.983 37.207 38.460 -0.450 0.000 0.982 154 Y HN -0.297 nan 8.280 nan 0.000 0.515 155 V N 0.436 120.260 119.914 -0.151 0.000 2.343 155 V HA -0.340 3.780 4.120 -0.000 0.000 0.247 155 V C 2.692 178.697 176.094 -0.149 0.000 1.051 155 V CA 1.759 63.974 62.300 -0.142 0.000 1.036 155 V CB -1.649 30.157 31.823 -0.028 0.000 0.654 155 V HN 0.573 nan 8.190 nan 0.000 0.451 156 A N 1.016 123.774 122.820 -0.104 0.000 1.873 156 A HA -0.299 4.021 4.320 -0.000 0.000 0.218 156 A C 2.534 180.104 177.584 -0.022 0.000 1.193 156 A CA 3.049 55.086 52.037 0.000 0.000 0.629 156 A CB -1.253 17.839 19.000 0.153 0.000 0.826 156 A HN 0.658 nan 8.150 nan 0.000 0.447 157 T N -2.538 111.966 114.554 -0.084 0.000 2.788 157 T HA -0.128 4.222 4.350 -0.000 0.000 0.268 157 T C 1.741 176.341 174.700 -0.166 0.000 1.044 157 T CA 1.535 63.578 62.100 -0.095 0.000 1.139 157 T CB -0.186 68.605 68.868 -0.127 0.000 0.867 157 T HN 0.325 nan 8.240 nan 0.000 0.454 158 K N 1.167 121.394 120.400 -0.288 0.000 2.186 158 K HA 0.230 4.550 4.320 -0.000 0.000 0.202 158 K C 2.664 179.188 176.600 -0.125 0.000 1.052 158 K CA 1.038 57.177 56.287 -0.247 0.000 0.965 158 K CB -1.095 31.177 32.500 -0.379 0.000 0.746 158 K HN 0.526 nan 8.250 nan 0.000 0.457 159 G N 1.549 110.289 108.800 -0.099 0.000 2.440 159 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.218 159 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.218 159 G C 1.702 176.583 174.900 -0.032 0.000 1.154 159 G CA 1.296 46.368 45.100 -0.047 0.000 0.767 159 G HN 0.359 nan 8.290 nan 0.000 0.552 160 A N 0.092 122.893 122.820 -0.031 0.000 1.877 160 A HA 0.059 4.379 4.320 -0.000 0.000 0.216 160 A C 2.627 180.203 177.584 -0.014 0.000 1.186 160 A CA 1.924 53.952 52.037 -0.016 0.000 0.620 160 A CB -0.709 18.286 19.000 -0.008 0.000 0.822 160 A HN 0.269 nan 8.150 nan 0.000 0.443 161 V N -0.246 119.653 119.914 -0.026 0.000 2.295 161 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 161 V C 2.752 178.843 176.094 -0.006 0.000 1.049 161 V CA 2.497 64.790 62.300 -0.012 0.000 1.024 161 V CB -1.298 30.509 31.823 -0.026 0.000 0.648 161 V HN 0.612 nan 8.190 nan 0.000 0.447 162 T N 0.355 114.899 114.554 -0.017 0.000 2.746 162 T HA -0.154 4.196 4.350 -0.000 0.000 0.267 162 T C 2.050 176.749 174.700 -0.003 0.000 1.039 162 T CA 1.614 63.709 62.100 -0.008 0.000 1.142 162 T CB -0.414 68.446 68.868 -0.013 0.000 0.866 162 T HN 0.572 nan 8.240 nan 0.000 0.444 163 A N 1.290 124.108 122.820 -0.004 0.000 1.873 163 A HA -0.005 4.315 4.320 -0.000 0.000 0.215 163 A C 2.320 179.908 177.584 0.006 0.000 1.186 163 A CA 1.632 53.669 52.037 -0.000 0.000 0.616 163 A CB -0.733 18.266 19.000 -0.002 0.000 0.823 163 A HN 0.475 nan 8.150 nan 0.000 0.442 164 M N -0.393 119.214 119.600 0.011 0.000 2.149 164 M HA -0.162 4.318 4.480 -0.000 0.000 0.261 164 M C 2.072 178.388 176.300 0.027 0.000 1.064 164 M CA 2.115 57.431 55.300 0.026 0.000 1.102 164 M CB -0.392 32.232 32.600 0.040 0.000 1.369 164 M HN 0.477 nan 8.290 nan 0.000 0.408 165 T N 0.909 115.475 114.554 0.020 0.000 2.665 165 T HA -0.204 4.146 4.350 -0.000 0.000 0.268 165 T C 1.631 176.338 174.700 0.011 0.000 1.035 165 T CA 1.857 63.967 62.100 0.016 0.000 1.151 165 T CB -0.229 68.645 68.868 0.011 0.000 0.862 165 T HN 0.486 nan 8.240 nan 0.000 0.438 166 K N 1.046 121.450 120.400 0.006 0.000 2.062 166 K HA 0.131 4.451 4.320 -0.000 0.000 0.205 166 K C 2.750 179.353 176.600 0.005 0.000 1.051 166 K CA 1.000 57.287 56.287 0.001 0.000 0.941 166 K CB -0.292 32.207 32.500 -0.002 0.000 0.719 166 K HN 0.277 nan 8.250 nan 0.000 0.440 167 A N 1.892 124.719 122.820 0.012 0.000 1.883 167 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 167 A C 2.127 179.727 177.584 0.025 0.000 1.186 167 A CA 1.264 53.312 52.037 0.018 0.000 0.624 167 A CB -0.684 18.330 19.000 0.022 0.000 0.822 167 A HN 0.196 nan 8.150 nan 0.000 0.444 168 L N -0.946 120.295 121.223 0.030 0.000 2.056 168 L HA -0.167 4.173 4.340 -0.000 0.000 0.207 168 L C 3.036 179.924 176.870 0.030 0.000 1.078 168 L CA 1.470 56.331 54.840 0.035 0.000 0.749 168 L CB -0.788 41.291 42.059 0.034 0.000 0.901 168 L HN 0.483 nan 8.230 nan 0.000 0.433 169 A N 0.096 122.926 122.820 0.017 0.000 1.917 169 A HA -0.237 4.083 4.320 -0.000 0.000 0.219 169 A C 2.201 179.790 177.584 0.009 0.000 1.182 169 A CA 1.550 53.591 52.037 0.008 0.000 0.633 169 A CB -0.647 18.347 19.000 -0.009 0.000 0.819 169 A HN 0.431 nan 8.150 nan 0.000 0.448 170 L N -0.642 120.586 121.223 0.008 0.000 1.994 170 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 170 L C 2.198 179.084 176.870 0.027 0.000 1.071 170 L CA 1.621 56.466 54.840 0.008 0.000 0.745 170 L CB -0.688 41.374 42.059 0.006 0.000 0.892 170 L HN 0.303 nan 8.230 nan 0.000 0.431 171 D N -0.296 120.131 120.400 0.046 0.000 2.144 171 D HA -0.153 4.487 4.640 -0.000 0.000 0.199 171 D C 2.012 178.396 176.300 0.141 0.000 0.984 171 D CA 1.043 55.090 54.000 0.079 0.000 0.834 171 D CB -0.055 40.788 40.800 0.072 0.000 0.955 171 D HN 0.303 nan 8.370 nan 0.000 0.465 172 E N 0.159 120.433 120.200 0.124 0.000 2.474 172 E HA 0.012 4.362 4.350 -0.000 0.000 0.194 172 E C 1.953 178.649 176.600 0.161 0.000 1.041 172 E CA 0.071 56.589 56.400 0.197 0.000 0.874 172 E CB 0.144 29.910 29.700 0.110 0.000 0.914 172 E HN 0.268 nan 8.360 nan 0.000 0.498 173 S N 1.280 117.018 115.700 0.064 0.000 2.382 173 S HA -0.066 4.404 4.470 -0.000 0.000 0.228 173 S C -0.735 173.838 174.600 -0.044 0.000 1.027 173 S CA 0.577 58.783 58.200 0.010 0.000 0.991 173 S CB -1.379 61.812 63.200 -0.016 0.000 0.823 173 S HN 0.115 nan 8.310 nan 0.000 0.469 174 P HA 0.015 nan 4.420 nan 0.000 0.226 174 P C 0.376 177.406 177.300 -0.449 0.000 1.153 174 P CA 0.854 63.760 63.100 -0.323 0.000 0.777 174 P CB -0.260 31.154 31.700 -0.476 0.000 0.794 175 Y N -1.482 118.818 120.300 -0.001 0.000 2.466 175 Y HA 0.307 4.857 4.550 -0.000 0.000 0.272 175 Y C 1.859 177.761 175.900 0.004 0.000 1.169 175 Y CA 0.326 58.425 58.100 -0.002 0.000 1.285 175 Y CB -0.527 37.928 38.460 -0.009 0.000 1.078 175 Y HN -0.040 nan 8.280 nan 0.000 0.523 176 G N 0.629 109.476 108.800 0.078 0.000 2.179 176 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.257 176 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.257 176 G C -0.235 174.713 174.900 0.079 0.000 1.010 176 G CA 0.311 45.451 45.100 0.066 0.000 0.736 176 G HN 0.147 nan 8.290 nan 0.000 0.513 177 V N 0.908 120.882 119.914 0.100 0.000 2.364 177 V HA 0.442 4.562 4.120 -0.000 0.000 0.272 177 V C 1.008 177.131 176.094 0.049 0.000 1.036 177 V CA -0.559 61.787 62.300 0.076 0.000 0.880 177 V CB 1.059 32.929 31.823 0.079 0.000 0.991 177 V HN 0.415 nan 8.190 nan 0.000 0.460 178 R N 3.279 123.798 120.500 0.031 0.000 2.459 178 R HA 0.695 5.035 4.340 -0.000 0.000 0.281 178 R C -1.048 175.256 176.300 0.007 0.000 1.050 178 R CA -0.413 55.691 56.100 0.008 0.000 1.055 178 R CB 1.564 31.859 30.300 -0.008 0.000 1.045 178 R HN 0.523 nan 8.270 nan 0.000 0.495 179 V N 3.526 123.439 119.914 -0.002 0.000 2.462 179 V HA 0.333 4.453 4.120 -0.000 0.000 0.288 179 V C -0.747 175.345 176.094 -0.003 0.000 1.020 179 V CA -0.908 61.394 62.300 0.003 0.000 0.857 179 V CB 1.375 33.205 31.823 0.010 0.000 1.013 179 V HN 0.783 nan 8.190 nan 0.000 0.431 180 N N 2.325 121.025 118.700 0.000 0.000 2.405 180 N HA 0.776 5.516 4.740 -0.000 0.000 0.285 180 N C -0.915 174.604 175.510 0.015 0.000 1.262 180 N CA -0.312 52.739 53.050 0.002 0.000 0.773 180 N CB 2.679 41.162 38.487 -0.006 0.000 1.490 180 N HN 0.824 nan 8.380 nan 0.000 0.486 181 C N -0.842 118.469 119.300 0.019 0.000 2.889 181 C HA 0.751 5.211 4.460 -0.000 0.000 0.307 181 C C -0.433 174.577 174.990 0.034 0.000 1.251 181 C CA -0.883 58.151 59.018 0.026 0.000 1.593 181 C CB 0.065 27.816 27.740 0.018 0.000 2.104 181 C HN 0.640 nan 8.230 nan 0.000 0.476 182 I N 2.261 122.855 120.570 0.040 0.000 2.404 182 I HA 0.393 4.563 4.170 -0.000 0.000 0.293 182 I C 0.114 176.252 176.117 0.035 0.000 0.992 182 I CA 0.074 61.400 61.300 0.043 0.000 1.149 182 I CB 2.027 40.059 38.000 0.053 0.000 1.315 182 I HN 0.773 nan 8.210 nan 0.000 0.446 183 S N 7.383 123.101 115.700 0.030 0.000 2.516 183 S HA 0.394 4.864 4.470 -0.000 0.000 0.268 183 S C -2.433 172.185 174.600 0.030 0.000 1.251 183 S CA -1.238 56.978 58.200 0.028 0.000 1.153 183 S CB 0.716 63.928 63.200 0.019 0.000 1.009 183 S HN 0.307 nan 8.310 nan 0.000 0.479 184 P HA 0.288 nan 4.420 nan 0.000 0.274 184 P C 0.661 177.984 177.300 0.037 0.000 1.231 184 P CA -0.124 62.997 63.100 0.034 0.000 0.790 184 P CB 0.689 32.414 31.700 0.042 0.000 0.951 185 G N 1.488 110.298 108.800 0.017 0.000 3.329 185 G HA2 0.087 4.047 3.960 -0.000 0.000 0.180 185 G HA3 0.087 4.047 3.960 -0.000 0.000 0.180 185 G C -0.279 174.619 174.900 -0.004 0.000 1.640 185 G CA -0.305 44.804 45.100 0.015 0.000 1.018 185 G HN 0.446 nan 8.290 nan 0.000 0.581 186 N N 1.629 120.305 118.700 -0.040 0.000 2.415 186 N HA 0.240 4.980 4.740 -0.000 0.000 0.250 186 N C -0.687 174.736 175.510 -0.145 0.000 1.127 186 N CA 0.080 53.063 53.050 -0.111 0.000 0.945 186 N CB 1.229 39.635 38.487 -0.135 0.000 1.196 186 N HN 0.075 nan 8.380 nan 0.000 0.499 187 I N 1.635 122.121 120.570 -0.140 0.000 2.354 187 I HA 0.200 4.370 4.170 -0.000 0.000 0.292 187 I C 0.412 176.432 176.117 -0.161 0.000 0.989 187 I CA -1.089 60.155 61.300 -0.093 0.000 1.188 187 I CB 0.760 38.747 38.000 -0.022 0.000 1.342 187 I HN 0.424 nan 8.210 nan 0.000 0.457 188 W N 7.653 128.782 121.300 -0.285 0.000 2.210 188 W HA 0.325 4.985 4.660 -0.000 0.000 0.330 188 W C 0.202 176.681 176.519 -0.067 0.000 1.334 188 W CA 0.554 57.736 57.345 -0.270 0.000 1.227 188 W CB 0.704 30.046 29.460 -0.197 0.000 1.178 188 W HN 0.696 nan 8.180 nan 0.000 0.560 189 T N 2.661 116.704 114.554 -0.852 0.000 2.883 189 T HA 0.407 4.757 4.350 -0.000 0.000 0.296 189 T C -2.258 171.534 174.700 -1.513 0.000 1.117 189 T CA -1.827 59.747 62.100 -0.877 0.000 1.006 189 T CB 1.881 70.551 68.868 -0.329 0.000 1.191 189 T HN 0.159 nan 8.240 nan 0.000 0.508 190 P HA -0.090 nan 4.420 nan 0.000 0.216 190 P C 1.745 178.859 177.300 -0.310 0.000 1.153 190 P CA 0.478 63.276 63.100 -0.503 0.000 0.858 190 P CB -0.034 31.589 31.700 -0.129 0.000 0.789 191 L N -1.396 119.683 121.223 -0.240 0.000 1.989 191 L HA -0.130 4.210 4.340 -0.000 0.000 0.211 191 L C 2.270 179.049 176.870 -0.151 0.000 1.071 191 L CA 1.770 56.523 54.840 -0.145 0.000 0.749 191 L CB -1.620 40.384 42.059 -0.092 0.000 0.890 191 L HN -0.025 nan 8.230 nan 0.000 0.431 192 W N 0.796 121.876 121.300 -0.367 0.000 2.304 192 W HA -0.316 4.344 4.660 -0.000 0.000 0.315 192 W C 2.633 178.998 176.519 -0.257 0.000 1.233 192 W CA 2.384 59.533 57.345 -0.327 0.000 1.261 192 W CB -0.249 28.964 29.460 -0.411 0.000 1.150 192 W HN 0.387 nan 8.180 nan 0.000 0.494 193 E N 0.429 120.554 120.200 -0.125 0.000 2.110 193 E HA -0.258 4.092 4.350 -0.000 0.000 0.193 193 E C 1.881 178.400 176.600 -0.134 0.000 0.988 193 E CA 1.960 58.364 56.400 0.007 0.000 0.804 193 E CB -0.408 29.477 29.700 0.308 0.000 0.745 193 E HN 0.203 nan 8.360 nan 0.000 0.458 194 E N -0.150 119.965 120.200 -0.141 0.000 2.072 194 E HA -0.048 4.302 4.350 -0.000 0.000 0.191 194 E C 2.033 178.528 176.600 -0.174 0.000 0.985 194 E CA 0.903 57.233 56.400 -0.116 0.000 0.801 194 E CB -0.263 29.382 29.700 -0.092 0.000 0.750 194 E HN 0.340 nan 8.360 nan 0.000 0.452 195 L N -0.329 120.743 121.223 -0.251 0.000 2.056 195 L HA -0.114 4.226 4.340 -0.000 0.000 0.207 195 L C 2.389 179.044 176.870 -0.358 0.000 1.078 195 L CA 1.112 55.782 54.840 -0.284 0.000 0.749 195 L CB -0.509 41.362 42.059 -0.314 0.000 0.901 195 L HN 0.126 nan 8.230 nan 0.000 0.433 196 A N 0.130 122.616 122.820 -0.556 0.000 1.940 196 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 196 A C 2.490 179.902 177.584 -0.287 0.000 1.176 196 A CA 1.693 53.400 52.037 -0.550 0.000 0.631 196 A CB -0.679 17.787 19.000 -0.891 0.000 0.814 196 A HN 0.404 nan 8.150 nan 0.000 0.446 197 A N -0.552 122.143 122.820 -0.209 0.000 2.070 197 A HA 0.069 4.389 4.320 -0.000 0.000 0.220 197 A C 1.897 179.420 177.584 -0.102 0.000 1.159 197 A CA 1.208 53.175 52.037 -0.117 0.000 0.656 197 A CB -0.456 18.497 19.000 -0.078 0.000 0.800 197 A HN 0.483 nan 8.150 nan 0.000 0.453 198 L N -0.332 120.816 121.223 -0.124 0.000 2.591 198 L HA 0.075 4.415 4.340 -0.000 0.000 0.228 198 L C 0.537 177.349 176.870 -0.097 0.000 1.133 198 L CA -0.406 54.375 54.840 -0.099 0.000 0.880 198 L CB -0.397 41.601 42.059 -0.102 0.000 1.033 198 L HN 0.346 nan 8.230 nan 0.000 0.450 199 M N 0.036 119.567 119.600 -0.115 0.000 2.198 199 M HA 0.143 4.623 4.480 -0.000 0.000 0.315 199 M C -1.005 175.256 176.300 -0.065 0.000 1.134 199 M CA -1.899 53.343 55.300 -0.096 0.000 1.171 199 M CB -0.444 32.089 32.600 -0.113 0.000 1.413 199 M HN -0.270 nan 8.290 nan 0.000 0.467 200 P HA -0.095 nan 4.420 nan 0.000 0.216 200 P C -0.320 176.962 177.300 -0.031 0.000 1.150 200 P CA 1.453 64.531 63.100 -0.037 0.000 0.837 200 P CB 0.237 31.918 31.700 -0.031 0.000 0.786 201 D N -2.684 117.696 120.400 -0.033 0.000 2.405 201 D HA 0.180 4.820 4.640 -0.000 0.000 0.264 201 D C -2.003 174.278 176.300 -0.032 0.000 1.240 201 D CA -2.092 51.893 54.000 -0.025 0.000 0.893 201 D CB 0.462 41.253 40.800 -0.015 0.000 1.198 201 D HN -0.162 nan 8.370 nan 0.000 0.514 202 P HA -0.213 nan 4.420 nan 0.000 0.216 202 P C 1.376 178.662 177.300 -0.024 0.000 1.157 202 P CA 1.118 64.181 63.100 -0.060 0.000 0.880 202 P CB 0.309 31.974 31.700 -0.059 0.000 0.791 203 R N 0.326 120.825 120.500 -0.001 0.000 2.094 203 R HA -0.162 4.178 4.340 -0.000 0.000 0.239 203 R C 2.125 178.446 176.300 0.036 0.000 1.137 203 R CA 2.323 58.437 56.100 0.023 0.000 0.943 203 R CB -1.438 28.873 30.300 0.018 0.000 0.850 203 R HN 0.075 nan 8.270 nan 0.000 0.433 204 A N -0.236 122.598 122.820 0.022 0.000 1.908 204 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 204 A C 2.361 179.971 177.584 0.044 0.000 1.181 204 A CA 1.982 54.036 52.037 0.029 0.000 0.627 204 A CB -0.866 18.143 19.000 0.015 0.000 0.818 204 A HN 0.494 nan 8.150 nan 0.000 0.445 205 S N -0.526 115.189 115.700 0.025 0.000 2.382 205 S HA -0.075 4.395 4.470 -0.000 0.000 0.228 205 S C 1.797 176.477 174.600 0.132 0.000 1.027 205 S CA 1.294 59.516 58.200 0.037 0.000 0.991 205 S CB -0.447 62.722 63.200 -0.052 0.000 0.823 205 S HN 0.537 nan 8.310 nan 0.000 0.469 206 I N 1.236 121.887 120.570 0.135 0.000 2.142 206 I HA -0.215 3.955 4.170 -0.000 0.000 0.240 206 I C 2.619 178.899 176.117 0.271 0.000 1.078 206 I CA 1.431 62.919 61.300 0.313 0.000 1.343 206 I CB -0.304 37.837 38.000 0.236 0.000 1.046 206 I HN 0.218 nan 8.210 nan 0.000 0.405 207 R N 1.576 122.171 120.500 0.158 0.000 2.083 207 R HA -0.242 4.098 4.340 -0.000 0.000 0.237 207 R C 1.975 178.347 176.300 0.120 0.000 1.137 207 R CA 2.023 58.193 56.100 0.117 0.000 0.951 207 R CB -0.663 29.683 30.300 0.077 0.000 0.851 207 R HN 0.315 nan 8.270 nan 0.000 0.434 208 E N -0.987 119.286 120.200 0.121 0.000 2.118 208 E HA -0.096 4.254 4.350 -0.000 0.000 0.195 208 E C 1.823 178.509 176.600 0.143 0.000 0.992 208 E CA 1.478 57.946 56.400 0.113 0.000 0.804 208 E CB -0.448 29.309 29.700 0.095 0.000 0.741 208 E HN 0.630 nan 8.360 nan 0.000 0.458 209 G N -0.024 108.904 108.800 0.213 0.000 2.403 209 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.216 209 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.216 209 G C 1.472 176.416 174.900 0.074 0.000 1.154 209 G CA 0.556 45.770 45.100 0.190 0.000 0.784 209 G HN 0.148 nan 8.290 nan 0.000 0.538 210 M N -0.063 119.594 119.600 0.095 0.000 2.193 210 M HA 0.214 4.694 4.480 -0.000 0.000 0.265 210 M C 2.040 178.381 176.300 0.067 0.000 1.071 210 M CA 0.872 56.200 55.300 0.047 0.000 1.140 210 M CB -0.103 32.532 32.600 0.058 0.000 1.369 210 M HN 0.070 nan 8.290 nan 0.000 0.423 211 L N -0.288 120.999 121.223 0.105 0.000 2.599 211 L HA 0.089 4.429 4.340 -0.000 0.000 0.230 211 L C 2.327 179.345 176.870 0.246 0.000 1.141 211 L CA -0.209 54.726 54.840 0.159 0.000 0.877 211 L CB -0.778 41.356 42.059 0.124 0.000 1.009 211 L HN 0.232 nan 8.230 nan 0.000 0.447 212 A N 0.078 123.006 122.820 0.180 0.000 2.121 212 A HA -0.068 4.252 4.320 -0.000 0.000 0.218 212 A C 1.026 178.765 177.584 0.259 0.000 1.154 212 A CA 0.816 52.978 52.037 0.207 0.000 0.679 212 A CB -0.106 18.960 19.000 0.110 0.000 0.795 212 A HN 0.491 nan 8.150 nan 0.000 0.458 213 Q N -2.155 117.706 119.800 0.102 0.000 2.397 213 Q HA 0.422 4.762 4.340 -0.000 0.000 0.275 213 Q C -2.950 172.755 176.000 -0.493 0.000 1.090 213 Q CA -2.272 53.405 55.803 -0.210 0.000 0.809 213 Q CB 1.024 29.676 28.738 -0.142 0.000 1.362 213 Q HN -0.011 nan 8.270 nan 0.000 0.431 214 P HA -0.123 nan 4.420 nan 0.000 0.216 214 P C 1.300 178.439 177.300 -0.270 0.000 1.150 214 P CA 1.287 63.930 63.100 -0.761 0.000 0.843 214 P CB 0.200 31.547 31.700 -0.589 0.000 0.787 215 L N -2.474 118.626 121.223 -0.205 0.000 2.456 215 L HA 0.003 4.343 4.340 -0.000 0.000 0.224 215 L C 1.687 178.515 176.870 -0.070 0.000 1.148 215 L CA 1.117 55.890 54.840 -0.112 0.000 0.825 215 L CB -1.204 40.797 42.059 -0.097 0.000 0.937 215 L HN 0.183 nan 8.230 nan 0.000 0.450 216 G N 1.089 109.855 108.800 -0.057 0.000 2.143 216 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.249 216 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.249 216 G C 0.283 175.177 174.900 -0.010 0.000 0.981 216 G CA 0.553 45.651 45.100 -0.003 0.000 0.665 216 G HN 0.564 nan 8.290 nan 0.000 0.528 217 R N -1.781 118.698 120.500 -0.035 0.000 2.781 217 R HA 0.833 5.173 4.340 -0.000 0.000 0.269 217 R C -0.038 176.222 176.300 -0.067 0.000 1.025 217 R CA -1.289 54.784 56.100 -0.045 0.000 0.914 217 R CB 0.789 31.055 30.300 -0.057 0.000 1.236 217 R HN 0.116 nan 8.270 nan 0.000 0.465 218 M N 0.747 120.293 119.600 -0.090 0.000 2.283 218 M HA 0.359 4.839 4.480 -0.000 0.000 0.314 218 M C 0.760 177.014 176.300 -0.076 0.000 1.153 218 M CA -0.299 54.931 55.300 -0.118 0.000 1.084 218 M CB 1.393 33.863 32.600 -0.216 0.000 1.468 218 M HN 0.875 nan 8.290 nan 0.000 0.474 219 G N 0.454 109.216 108.800 -0.062 0.000 2.562 219 G HA2 0.402 4.362 3.960 -0.000 0.000 0.275 219 G HA3 0.402 4.362 3.960 -0.000 0.000 0.275 219 G C -0.751 174.160 174.900 0.020 0.000 1.196 219 G CA -0.484 44.598 45.100 -0.030 0.000 0.908 219 G HN 0.529 nan 8.290 nan 0.000 0.524 220 Q N -0.293 119.521 119.800 0.024 0.000 2.345 220 Q HA 0.284 4.624 4.340 -0.000 0.000 0.268 220 Q C -1.742 174.299 176.000 0.068 0.000 1.054 220 Q CA -1.976 53.869 55.803 0.070 0.000 0.835 220 Q CB 2.232 30.985 28.738 0.024 0.000 1.339 220 Q HN 0.135 nan 8.270 nan 0.000 0.447 221 P HA -0.240 nan 4.420 nan 0.000 0.216 221 P C 0.816 178.149 177.300 0.055 0.000 1.154 221 P CA 2.334 65.484 63.100 0.083 0.000 0.865 221 P CB 0.262 32.029 31.700 0.111 0.000 0.789 222 A N -0.464 122.383 122.820 0.045 0.000 1.978 222 A HA -0.268 4.052 4.320 -0.000 0.000 0.220 222 A C 2.121 179.703 177.584 -0.003 0.000 1.170 222 A CA 1.903 53.950 52.037 0.017 0.000 0.636 222 A CB -1.170 17.835 19.000 0.008 0.000 0.810 222 A HN 0.229 nan 8.150 nan 0.000 0.448 223 E N -0.601 119.598 120.200 -0.001 0.000 2.107 223 E HA -0.078 4.272 4.350 -0.000 0.000 0.191 223 E C 1.938 178.532 176.600 -0.010 0.000 0.982 223 E CA 1.089 57.480 56.400 -0.016 0.000 0.809 223 E CB -0.150 29.538 29.700 -0.019 0.000 0.756 223 E HN 0.421 nan 8.360 nan 0.000 0.459 224 V N 0.599 120.518 119.914 0.009 0.000 2.358 224 V HA -0.176 3.944 4.120 -0.000 0.000 0.246 224 V C 2.307 178.410 176.094 0.016 0.000 1.047 224 V CA 1.904 64.217 62.300 0.021 0.000 1.035 224 V CB -0.962 30.885 31.823 0.039 0.000 0.658 224 V HN 0.404 nan 8.190 nan 0.000 0.452 225 G N -0.180 108.624 108.800 0.006 0.000 2.418 225 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.217 225 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.217 225 G C 1.794 176.622 174.900 -0.120 0.000 1.158 225 G CA 1.077 46.159 45.100 -0.031 0.000 0.771 225 G HN 0.598 nan 8.290 nan 0.000 0.545 226 A N 1.330 124.098 122.820 -0.086 0.000 1.883 226 A HA 0.146 4.466 4.320 -0.000 0.000 0.217 226 A C 2.845 180.397 177.584 -0.055 0.000 1.186 226 A CA 2.555 54.536 52.037 -0.093 0.000 0.624 226 A CB -0.928 18.033 19.000 -0.065 0.000 0.822 226 A HN 0.879 nan 8.150 nan 0.000 0.444 227 A N -0.340 122.471 122.820 -0.014 0.000 1.908 227 A HA 0.129 4.449 4.320 -0.000 0.000 0.218 227 A C 2.505 180.138 177.584 0.081 0.000 1.181 227 A CA 2.264 54.336 52.037 0.058 0.000 0.627 227 A CB -0.988 18.039 19.000 0.045 0.000 0.818 227 A HN 1.104 nan 8.150 nan 0.000 0.445 228 A N -0.751 122.071 122.820 0.004 0.000 1.898 228 A HA 0.055 4.375 4.320 -0.000 0.000 0.216 228 A C 2.212 179.715 177.584 -0.136 0.000 1.181 228 A CA 1.625 53.672 52.037 0.017 0.000 0.620 228 A CB -0.854 18.222 19.000 0.127 0.000 0.819 228 A HN 0.373 nan 8.150 nan 0.000 0.442 229 V N -0.843 118.803 119.914 -0.446 0.000 2.407 229 V HA -0.232 3.888 4.120 -0.000 0.000 0.248 229 V C 2.263 178.195 176.094 -0.269 0.000 1.055 229 V CA 2.059 63.969 62.300 -0.650 0.000 1.049 229 V CB -0.981 30.421 31.823 -0.701 0.000 0.662 229 V HN 0.651 nan 8.190 nan 0.000 0.455 230 F N 0.696 120.513 119.950 -0.221 0.000 2.069 230 F HA -0.221 4.306 4.527 -0.000 0.000 0.298 230 F C 2.060 177.801 175.800 -0.097 0.000 1.113 230 F CA 1.799 59.722 58.000 -0.129 0.000 1.214 230 F CB -0.549 38.401 39.000 -0.085 0.000 0.978 230 F HN 0.038 nan 8.300 nan 0.000 0.474 231 L N -0.060 120.979 121.223 -0.308 0.000 2.042 231 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 231 L C 2.766 179.455 176.870 -0.302 0.000 1.076 231 L CA 1.319 55.929 54.840 -0.384 0.000 0.749 231 L CB -1.108 40.892 42.059 -0.099 0.000 0.893 231 L HN 0.330 nan 8.230 nan 0.000 0.432 232 A N -0.526 122.158 122.820 -0.227 0.000 1.897 232 A HA -0.153 4.167 4.320 -0.000 0.000 0.215 232 A C 2.426 179.813 177.584 -0.330 0.000 1.181 232 A CA 1.804 53.691 52.037 -0.250 0.000 0.620 232 A CB -0.382 18.448 19.000 -0.283 0.000 0.821 232 A HN 0.506 nan 8.150 nan 0.000 0.443 233 S N -1.911 113.564 115.700 -0.375 0.000 2.497 233 S HA 0.192 4.662 4.470 -0.000 0.000 0.218 233 S C 1.090 175.652 174.600 -0.064 0.000 1.023 233 S CA 0.714 58.823 58.200 -0.151 0.000 0.913 233 S CB 0.154 63.287 63.200 -0.111 0.000 0.800 233 S HN 0.558 nan 8.310 nan 0.000 0.505 234 E N 0.126 120.202 120.200 -0.207 0.000 2.702 234 E HA 0.398 4.748 4.350 -0.000 0.000 0.225 234 E C 0.065 176.488 176.600 -0.294 0.000 0.942 234 E CA 0.215 56.531 56.400 -0.140 0.000 1.210 234 E CB 1.239 30.975 29.700 0.061 0.000 1.143 234 E HN 0.478 nan 8.360 nan 0.000 0.544 235 A N 1.326 123.795 122.820 -0.585 0.000 3.293 235 A HA 0.186 4.506 4.320 -0.000 0.000 0.282 235 A C 0.413 177.897 177.584 -0.166 0.000 1.394 235 A CA -0.351 51.379 52.037 -0.512 0.000 1.118 235 A CB -0.347 18.143 19.000 -0.849 0.000 1.133 235 A HN 0.033 nan 8.150 nan 0.000 0.627 236 N N -0.249 118.426 118.700 -0.041 0.000 2.512 236 N HA -0.059 4.681 4.740 -0.000 0.000 0.183 236 N C 0.434 176.028 175.510 0.141 0.000 1.073 236 N CA 0.890 53.963 53.050 0.039 0.000 0.911 236 N CB -0.232 38.288 38.487 0.056 0.000 0.964 236 N HN 0.620 nan 8.380 nan 0.000 0.447 237 F N 0.506 120.441 119.950 -0.024 0.000 2.639 237 F HA 0.302 4.829 4.527 -0.000 0.000 0.302 237 F C -0.260 175.538 175.800 -0.004 0.000 1.097 237 F CA -1.113 56.884 58.000 -0.005 0.000 1.294 237 F CB 0.109 39.115 39.000 0.010 0.000 1.027 237 F HN -0.218 nan 8.300 nan 0.000 0.550 238 C N 0.639 119.912 119.300 -0.044 0.000 2.255 238 C HA 0.646 5.106 4.460 -0.000 0.000 0.326 238 C C 0.445 175.369 174.990 -0.109 0.000 1.258 238 C CA -0.430 58.529 59.018 -0.098 0.000 1.676 238 C CB 0.095 27.807 27.740 -0.048 0.000 2.314 238 C HN 0.410 nan 8.230 nan 0.000 0.509 239 T N 0.821 115.293 114.554 -0.136 0.000 2.916 239 T HA 0.589 4.939 4.350 -0.000 0.000 0.305 239 T C 0.635 175.291 174.700 -0.074 0.000 1.119 239 T CA 0.833 62.880 62.100 -0.089 0.000 1.008 239 T CB 1.256 70.074 68.868 -0.083 0.000 1.129 239 T HN 1.537 nan 8.240 nan 0.000 0.480 240 G N 2.860 111.635 108.800 -0.042 0.000 2.203 240 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.263 240 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.263 240 G C 0.267 175.154 174.900 -0.023 0.000 1.012 240 G CA 0.799 45.882 45.100 -0.028 0.000 0.749 240 G HN 1.229 nan 8.290 nan 0.000 0.512 241 I N -2.894 117.665 120.570 -0.018 0.000 2.612 241 I HA 0.763 4.933 4.170 -0.000 0.000 0.295 241 I C 0.170 176.293 176.117 0.010 0.000 1.011 241 I CA -1.031 60.268 61.300 -0.002 0.000 1.326 241 I CB 1.460 39.467 38.000 0.011 0.000 1.427 241 I HN 0.074 nan 8.210 nan 0.000 0.537 242 E N 4.909 125.118 120.200 0.014 0.000 2.063 242 E HA 0.285 4.635 4.350 -0.000 0.000 0.265 242 E C -1.481 175.135 176.600 0.027 0.000 0.919 242 E CA -0.959 55.452 56.400 0.018 0.000 0.756 242 E CB 1.380 31.087 29.700 0.011 0.000 1.120 242 E HN 0.653 nan 8.360 nan 0.000 0.414 243 L N 6.406 127.653 121.223 0.039 0.000 2.283 243 L HA 0.301 4.641 4.340 -0.000 0.000 0.287 243 L C -1.165 175.723 176.870 0.029 0.000 1.073 243 L CA -0.108 54.759 54.840 0.046 0.000 0.822 243 L CB 0.551 42.657 42.059 0.079 0.000 1.186 243 L HN 0.574 nan 8.230 nan 0.000 0.436 244 L N 6.129 127.361 121.223 0.016 0.000 2.313 244 L HA 0.343 4.683 4.340 -0.000 0.000 0.282 244 L C -0.192 176.676 176.870 -0.002 0.000 1.092 244 L CA -0.427 54.417 54.840 0.007 0.000 0.831 244 L CB 1.114 43.173 42.059 0.001 0.000 1.159 244 L HN 0.321 nan 8.230 nan 0.000 0.442 245 V N 2.603 122.517 119.914 0.000 0.000 2.225 245 V HA 0.164 4.284 4.120 -0.000 0.000 0.264 245 V C 0.712 176.797 176.094 -0.014 0.000 1.067 245 V CA 0.148 62.443 62.300 -0.009 0.000 0.903 245 V CB 0.634 32.457 31.823 -0.000 0.000 1.136 245 V HN 0.991 nan 8.190 nan 0.000 0.456 246 T N -1.977 112.562 114.554 -0.026 0.000 3.041 246 T HA 0.267 4.617 4.350 -0.000 0.000 0.276 246 T C 1.426 176.092 174.700 -0.056 0.000 0.948 246 T CA 0.804 62.886 62.100 -0.030 0.000 0.885 246 T CB 0.678 69.535 68.868 -0.019 0.000 1.175 246 T HN 1.205 nan 8.240 nan 0.000 0.529 247 G N 1.153 109.913 108.800 -0.068 0.000 2.179 247 G HA2 0.142 4.102 3.960 -0.000 0.000 0.257 247 G HA3 0.142 4.102 3.960 -0.000 0.000 0.257 247 G C 1.226 176.044 174.900 -0.136 0.000 1.010 247 G CA 0.613 45.656 45.100 -0.095 0.000 0.736 247 G HN 1.920 nan 8.290 nan 0.000 0.513 248 G N -1.708 107.024 108.800 -0.114 0.000 2.141 248 G HA2 0.128 4.088 3.960 -0.000 0.000 0.231 248 G HA3 0.128 4.088 3.960 -0.000 0.000 0.231 248 G C 1.568 176.384 174.900 -0.140 0.000 0.984 248 G CA 1.143 46.163 45.100 -0.135 0.000 0.660 248 G HN 2.027 nan 8.290 nan 0.000 0.525 249 A N 0.853 123.616 122.820 -0.095 0.000 1.948 249 A HA -0.029 4.291 4.320 -0.000 0.000 0.220 249 A C 2.177 179.776 177.584 0.025 0.000 1.177 249 A CA 2.290 54.307 52.037 -0.033 0.000 0.636 249 A CB -0.288 18.711 19.000 -0.001 0.000 0.815 249 A HN 1.040 nan 8.150 nan 0.000 0.449 250 E N 0.427 120.633 120.200 0.011 0.000 2.478 250 E HA -0.000 4.350 4.350 -0.000 0.000 0.198 250 E C 0.540 177.161 176.600 0.036 0.000 1.046 250 E CA 0.054 56.471 56.400 0.028 0.000 0.870 250 E CB -0.634 29.076 29.700 0.016 0.000 0.818 250 E HN 0.603 nan 8.360 nan 0.000 0.527 251 L N 0.301 121.540 121.223 0.028 0.000 2.456 251 L HA 0.275 4.615 4.340 -0.000 0.000 0.257 251 L C 1.937 178.862 176.870 0.092 0.000 1.162 251 L CA -0.019 54.842 54.840 0.036 0.000 0.808 251 L CB 0.534 42.593 42.059 0.001 0.000 1.136 251 L HN 0.039 nan 8.230 nan 0.000 0.466 252 G N -0.344 108.505 108.800 0.081 0.000 2.516 252 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.221 252 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.221 252 G C 0.631 175.612 174.900 0.134 0.000 1.107 252 G CA 0.182 45.335 45.100 0.088 0.000 0.747 252 G HN 0.550 nan 8.290 nan 0.000 0.567 253 Y N 0.000 120.302 120.300 0.004 0.000 2.660 253 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 253 Y CA 0.000 58.102 58.100 0.004 0.000 1.940 253 Y CB 0.000 38.462 38.460 0.004 0.000 1.050 253 Y HN 0.000 nan 8.280 nan 0.000 0.758