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 1l5x_1_A DATA FIRST_RESID 2 DATA SEQUENCE KILVTNDDGV HSPGLRLLYQ FALSLGDVDV VAPESPKSAT GLGITLHKPL DATA SEQUENCE RXYEVDLCGF RAIATSGTPS DTVYLATFGL GRKYDIVLSG INLGDNTSLQ DATA SEQUENCE VILSSGTLGA AFQAALLGIP ALAYSAYLEN WNELLNNKEA VEIXGAVVSS DATA SEQUENCE TASYVLKNGX PQGVDVISVN FPRRLGRGVR AKLVKAAKLR YAQQVVERVD DATA SEQUENCE PRGVRYYWLY GRDLAPEPET DVYVVLKEGG IAITPLTLNL NAVDAHREVD DATA SEQUENCE XDSLNRXVEY INASLSKLAA ALEHH 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.773 176.600 0.288 0.000 0.988 2 K CA 0.000 56.375 56.287 0.147 0.000 0.838 2 K CB 0.000 32.522 32.500 0.036 0.000 1.064 3 I N 3.503 124.229 120.570 0.259 0.000 2.378 3 I HA 0.334 4.504 4.170 -0.000 0.000 0.291 3 I C -0.283 175.867 176.117 0.053 0.000 0.992 3 I CA -1.185 60.215 61.300 0.167 0.000 1.154 3 I CB 1.457 39.512 38.000 0.093 0.000 1.315 3 I HN 0.327 nan 8.210 nan 0.000 0.448 4 L N 8.278 129.364 121.223 -0.229 0.000 2.296 4 L HA 0.581 4.920 4.340 -0.000 0.000 0.286 4 L C -0.841 175.920 176.870 -0.182 0.000 1.023 4 L CA -0.253 54.275 54.840 -0.520 0.000 0.812 4 L CB 1.536 42.895 42.059 -1.166 0.000 1.223 4 L HN 0.317 nan 8.230 nan 0.000 0.421 5 V N 5.062 124.930 119.914 -0.078 0.000 2.459 5 V HA 0.736 4.856 4.120 -0.000 0.000 0.295 5 V C 0.138 176.229 176.094 -0.006 0.000 1.029 5 V CA -0.135 62.172 62.300 0.012 0.000 0.874 5 V CB 1.605 33.486 31.823 0.096 0.000 0.985 5 V HN 0.966 nan 8.190 nan 0.000 0.438 6 T N 4.005 118.565 114.554 0.009 0.000 2.681 6 T HA 0.651 5.001 4.350 -0.000 0.000 0.296 6 T C -1.482 173.238 174.700 0.032 0.000 1.157 6 T CA -0.448 61.653 62.100 0.001 0.000 1.025 6 T CB 1.888 70.741 68.868 -0.025 0.000 1.441 6 T HN 0.937 nan 8.240 nan 0.000 0.504 7 N N 0.066 118.782 118.700 0.026 0.000 3.387 7 N HA 0.254 4.994 4.740 -0.000 0.000 0.294 7 N C -1.550 173.985 175.510 0.041 0.000 1.519 7 N CA -0.229 52.852 53.050 0.051 0.000 0.875 7 N CB 0.521 39.046 38.487 0.063 0.000 1.657 7 N HN 0.670 nan 8.380 nan 0.000 0.527 8 D N -2.013 118.423 120.400 0.060 0.000 2.556 8 D HA 0.186 4.826 4.640 -0.000 0.000 0.237 8 D C -0.711 175.633 176.300 0.074 0.000 1.296 8 D CA -0.030 54.003 54.000 0.054 0.000 0.807 8 D CB -0.025 40.801 40.800 0.044 0.000 1.084 8 D HN 0.357 nan 8.370 nan 0.000 0.510 9 D N 0.931 121.388 120.400 0.095 0.000 2.349 9 D HA 0.300 4.940 4.640 -0.000 0.000 0.214 9 D C 1.015 177.376 176.300 0.103 0.000 1.063 9 D CA 1.035 55.109 54.000 0.122 0.000 0.847 9 D CB 1.010 41.925 40.800 0.191 0.000 0.933 9 D HN 0.499 nan 8.370 nan 0.000 0.513 10 G N -0.109 108.731 108.800 0.065 0.000 2.640 10 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.686 10 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.686 10 G C 0.454 175.347 174.900 -0.011 0.000 1.229 10 G CA -0.352 44.776 45.100 0.046 0.000 0.796 10 G HN 0.027 nan 8.290 nan 0.000 0.654 11 V N 1.710 121.565 119.914 -0.097 0.000 2.688 11 V HA -0.119 4.001 4.120 -0.000 0.000 0.256 11 V C 2.002 177.899 176.094 -0.328 0.000 1.084 11 V CA 2.517 64.675 62.300 -0.237 0.000 1.103 11 V CB -0.497 31.122 31.823 -0.340 0.000 0.688 11 V HN 0.773 nan 8.190 nan 0.000 0.480 12 H N -0.769 118.276 119.070 -0.042 0.000 2.539 12 H HA 0.262 4.817 4.556 -0.000 0.000 0.269 12 H C 1.371 176.670 175.328 -0.048 0.000 0.980 12 H CA 0.569 56.589 56.048 -0.047 0.000 1.152 12 H CB 0.228 29.976 29.762 -0.024 0.000 1.407 12 H HN 0.440 nan 8.280 nan 0.000 0.564 13 S N 2.076 117.792 115.700 0.026 0.000 2.533 13 S HA 0.031 4.501 4.470 -0.000 0.000 0.282 13 S C -1.389 173.062 174.600 -0.248 0.000 1.304 13 S CA -1.201 56.976 58.200 -0.037 0.000 1.063 13 S CB 1.137 64.353 63.200 0.028 0.000 0.881 13 S HN 0.046 nan 8.310 nan 0.000 0.493 14 P HA 0.017 nan 4.420 nan 0.000 0.220 14 P C 1.474 178.203 177.300 -0.951 0.000 1.148 14 P CA 0.984 63.681 63.100 -0.671 0.000 0.803 14 P CB -0.160 31.061 31.700 -0.799 0.000 0.782 15 G N -0.130 107.860 108.800 -1.350 0.000 2.432 15 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.219 15 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.219 15 G C 1.395 176.064 174.900 -0.384 0.000 1.135 15 G CA 0.366 44.856 45.100 -1.017 0.000 0.767 15 G HN 0.242 nan 8.290 nan 0.000 0.550 16 L N 0.463 121.538 121.223 -0.248 0.000 2.109 16 L HA 0.204 4.544 4.340 -0.000 0.000 0.207 16 L C 2.671 179.484 176.870 -0.096 0.000 1.086 16 L CA 1.791 56.573 54.840 -0.096 0.000 0.760 16 L CB -0.408 41.629 42.059 -0.036 0.000 0.910 16 L HN 0.246 nan 8.230 nan 0.000 0.437 17 R N -0.629 119.784 120.500 -0.145 0.000 2.075 17 R HA -0.115 4.225 4.340 -0.000 0.000 0.232 17 R C 2.229 178.303 176.300 -0.377 0.000 1.126 17 R CA 1.616 57.607 56.100 -0.183 0.000 0.963 17 R CB -0.388 29.848 30.300 -0.107 0.000 0.858 17 R HN 0.432 nan 8.270 nan 0.000 0.435 18 L N 0.797 121.727 121.223 -0.489 0.000 2.012 18 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 18 L C 2.541 178.841 176.870 -0.951 0.000 1.073 18 L CA 0.901 55.254 54.840 -0.812 0.000 0.748 18 L CB -0.526 41.078 42.059 -0.760 0.000 0.891 18 L HN 0.281 nan 8.230 nan 0.000 0.431 19 L N -0.848 120.093 121.223 -0.470 0.000 2.042 19 L HA -0.288 4.052 4.340 -0.000 0.000 0.210 19 L C 2.467 179.239 176.870 -0.164 0.000 1.076 19 L CA 1.829 56.543 54.840 -0.210 0.000 0.749 19 L CB -0.853 41.183 42.059 -0.039 0.000 0.893 19 L HN 0.229 nan 8.230 nan 0.000 0.432 20 Y N 0.289 120.411 120.300 -0.296 0.000 2.128 20 Y HA -0.320 4.229 4.550 -0.000 0.000 0.284 20 Y C 2.546 178.253 175.900 -0.322 0.000 1.154 20 Y CA 2.330 60.256 58.100 -0.289 0.000 1.149 20 Y CB -0.409 37.777 38.460 -0.457 0.000 0.976 20 Y HN 0.402 nan 8.280 nan 0.000 0.505 21 Q N -1.051 118.454 119.800 -0.492 0.000 2.084 21 Q HA -0.166 4.174 4.340 -0.000 0.000 0.202 21 Q C 2.048 177.885 176.000 -0.273 0.000 0.978 21 Q CA 1.681 57.190 55.803 -0.490 0.000 0.844 21 Q CB -0.379 28.097 28.738 -0.438 0.000 0.898 21 Q HN 0.448 nan 8.270 nan 0.000 0.426 22 F N 0.464 120.269 119.950 -0.240 0.000 2.171 22 F HA -0.101 4.426 4.527 -0.000 0.000 0.300 22 F C 2.317 178.001 175.800 -0.194 0.000 1.090 22 F CA 0.853 58.734 58.000 -0.199 0.000 1.293 22 F CB -0.981 37.899 39.000 -0.201 0.000 1.013 22 F HN 0.056 nan 8.300 nan 0.000 0.486 23 A N -0.154 122.639 122.820 -0.044 0.000 2.067 23 A HA -0.005 4.315 4.320 -0.000 0.000 0.217 23 A C 2.257 179.751 177.584 -0.150 0.000 1.156 23 A CA 0.529 52.520 52.037 -0.078 0.000 0.683 23 A CB -0.968 17.994 19.000 -0.064 0.000 0.808 23 A HN 0.355 nan 8.150 nan 0.000 0.455 24 L N 0.675 121.721 121.223 -0.295 0.000 2.089 24 L HA -0.242 4.098 4.340 -0.000 0.000 0.213 24 L C 2.763 179.550 176.870 -0.138 0.000 1.079 24 L CA 1.720 56.388 54.840 -0.288 0.000 0.758 24 L CB -0.463 41.361 42.059 -0.393 0.000 0.891 24 L HN 0.612 nan 8.230 nan 0.000 0.433 25 S N -0.939 114.706 115.700 -0.092 0.000 2.561 25 S HA 0.011 4.481 4.470 -0.000 0.000 0.225 25 S C 1.626 176.211 174.600 -0.024 0.000 0.977 25 S CA 0.349 58.520 58.200 -0.048 0.000 0.926 25 S CB -0.259 62.922 63.200 -0.032 0.000 0.769 25 S HN 0.425 nan 8.310 nan 0.000 0.533 26 L N 0.407 121.617 121.223 -0.021 0.000 2.416 26 L HA 0.456 4.796 4.340 -0.000 0.000 0.216 26 L C 1.441 178.315 176.870 0.007 0.000 1.098 26 L CA 0.345 55.187 54.840 0.004 0.000 0.840 26 L CB -0.337 41.734 42.059 0.021 0.000 0.981 26 L HN 0.598 nan 8.230 nan 0.000 0.462 27 G N -1.005 107.794 108.800 -0.002 0.000 2.368 27 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.269 27 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.269 27 G C -1.908 173.001 174.900 0.015 0.000 1.291 27 G CA -0.671 44.436 45.100 0.011 0.000 0.903 27 G HN -0.131 nan 8.290 nan 0.000 0.483 28 D N 0.658 121.082 120.400 0.040 0.000 2.336 28 D HA 0.419 5.058 4.640 -0.000 0.000 0.249 28 D C 0.038 176.400 176.300 0.103 0.000 1.213 28 D CA 0.126 54.163 54.000 0.061 0.000 0.870 28 D CB 1.211 42.047 40.800 0.060 0.000 1.076 28 D HN 0.234 nan 8.370 nan 0.000 0.483 29 V N 4.491 124.471 119.914 0.110 0.000 2.427 29 V HA 0.264 4.384 4.120 -0.000 0.000 0.286 29 V C 0.085 176.318 176.094 0.232 0.000 1.034 29 V CA -0.805 61.590 62.300 0.158 0.000 0.893 29 V CB 1.834 33.722 31.823 0.107 0.000 0.982 29 V HN 0.469 nan 8.190 nan 0.000 0.452 30 D N 2.833 123.352 120.400 0.199 0.000 2.248 30 D HA 0.571 5.211 4.640 -0.000 0.000 0.246 30 D C -0.736 175.619 176.300 0.093 0.000 1.027 30 D CA -0.194 53.905 54.000 0.165 0.000 0.853 30 D CB 2.477 43.404 40.800 0.211 0.000 1.243 30 D HN 0.256 nan 8.370 nan 0.000 0.462 31 V N 2.064 122.018 119.914 0.067 0.000 2.409 31 V HA 0.485 4.605 4.120 -0.000 0.000 0.291 31 V C -0.231 175.835 176.094 -0.048 0.000 1.020 31 V CA -0.655 61.657 62.300 0.020 0.000 0.848 31 V CB 1.783 33.624 31.823 0.029 0.000 0.990 31 V HN 0.295 nan 8.190 nan 0.000 0.430 32 V N 3.706 123.583 119.914 -0.061 0.000 2.612 32 V HA 0.951 5.070 4.120 -0.000 0.000 0.301 32 V C -0.095 175.955 176.094 -0.073 0.000 1.059 32 V CA -0.282 61.974 62.300 -0.074 0.000 0.886 32 V CB 1.618 33.416 31.823 -0.042 0.000 1.007 32 V HN 1.079 nan 8.190 nan 0.000 0.426 33 A N 5.945 128.707 122.820 -0.097 0.000 2.612 33 A HA 0.987 5.306 4.320 -0.000 0.000 0.293 33 A C -3.311 174.220 177.584 -0.087 0.000 1.075 33 A CA -1.634 50.359 52.037 -0.073 0.000 0.680 33 A CB 2.196 21.154 19.000 -0.069 0.000 1.279 33 A HN 0.564 nan 8.150 nan 0.000 0.411 34 P HA 0.113 nan 4.420 nan 0.000 0.268 34 P C 0.649 177.923 177.300 -0.043 0.000 1.205 34 P CA 0.136 63.218 63.100 -0.031 0.000 0.771 34 P CB 0.580 32.285 31.700 0.008 0.000 0.858 35 E N 1.381 121.560 120.200 -0.034 0.000 2.077 35 E HA -0.110 4.239 4.350 -0.000 0.000 0.193 35 E C 0.382 177.017 176.600 0.058 0.000 0.989 35 E CA 0.983 57.383 56.400 -0.000 0.000 0.800 35 E CB -0.205 29.550 29.700 0.092 0.000 0.746 35 E HN 0.479 nan 8.360 nan 0.000 0.452 36 S N 0.503 116.241 115.700 0.064 0.000 2.739 36 S HA 0.562 5.032 4.470 -0.000 0.000 0.306 36 S C -2.798 171.843 174.600 0.068 0.000 1.115 36 S CA -1.901 56.346 58.200 0.079 0.000 0.985 36 S CB 1.749 64.996 63.200 0.078 0.000 1.133 36 S HN -0.172 nan 8.310 nan 0.000 0.541 37 P HA 0.267 nan 4.420 nan 0.000 0.274 37 P C 0.403 177.743 177.300 0.066 0.000 1.231 37 P CA -0.573 62.573 63.100 0.076 0.000 0.790 37 P CB 0.476 32.227 31.700 0.085 0.000 0.951 38 K N 1.469 121.907 120.400 0.064 0.000 2.442 38 K HA -0.088 4.232 4.320 -0.000 0.000 0.199 38 K C 0.425 177.059 176.600 0.058 0.000 1.044 38 K CA 1.198 57.520 56.287 0.057 0.000 0.941 38 K CB -0.541 31.991 32.500 0.053 0.000 0.759 38 K HN 0.486 nan 8.250 nan 0.000 0.472 39 S N -1.096 114.641 115.700 0.062 0.000 2.699 39 S HA 0.460 4.930 4.470 -0.000 0.000 0.251 39 S C 0.645 175.280 174.600 0.058 0.000 1.179 39 S CA 0.029 58.267 58.200 0.062 0.000 1.200 39 S CB 0.607 63.848 63.200 0.068 0.000 0.848 39 S HN 0.306 nan 8.310 nan 0.000 0.472 40 A N 0.949 123.803 122.820 0.056 0.000 1.583 40 A HA 0.236 4.556 4.320 -0.000 0.000 0.191 40 A C 0.763 178.381 177.584 0.056 0.000 2.021 40 A CA 0.317 52.387 52.037 0.054 0.000 1.623 40 A CB -0.516 18.518 19.000 0.056 0.000 1.582 40 A HN 0.717 nan 8.150 nan 0.000 0.283 41 T N -0.057 114.532 114.554 0.058 0.000 2.743 41 T HA 0.561 4.911 4.350 -0.000 0.000 0.293 41 T C 0.935 175.670 174.700 0.059 0.000 0.945 41 T CA 0.406 62.542 62.100 0.060 0.000 1.030 41 T CB 1.111 70.013 68.868 0.056 0.000 0.912 41 T HN 1.134 nan 8.240 nan 0.000 0.483 42 G N 2.946 111.784 108.800 0.064 0.000 2.335 42 G HA2 0.384 4.344 3.960 -0.000 0.000 0.285 42 G HA3 0.384 4.344 3.960 -0.000 0.000 0.285 42 G C -0.648 174.286 174.900 0.058 0.000 1.448 42 G CA -0.542 44.593 45.100 0.059 0.000 1.070 42 G HN 0.774 nan 8.290 nan 0.000 0.564 43 L N -0.464 120.794 121.223 0.058 0.000 2.422 43 L HA 0.641 4.981 4.340 -0.000 0.000 0.264 43 L C 0.279 177.189 176.870 0.066 0.000 0.984 43 L CA 0.760 55.635 54.840 0.060 0.000 0.819 43 L CB 0.956 43.048 42.059 0.055 0.000 1.330 43 L HN 1.617 nan 8.230 nan 0.000 0.410 44 G N 3.694 112.538 108.800 0.073 0.000 2.650 44 G HA2 -0.093 3.866 3.960 -0.000 0.000 0.686 44 G HA3 -0.093 3.866 3.960 -0.000 0.000 0.686 44 G C -0.791 174.145 174.900 0.060 0.000 1.205 44 G CA -0.823 44.320 45.100 0.071 0.000 0.781 44 G HN 0.500 nan 8.290 nan 0.000 0.648 45 I N 0.963 121.555 120.570 0.038 0.000 2.989 45 I HA 0.082 4.252 4.170 -0.000 0.000 0.311 45 I C 1.574 177.697 176.117 0.011 0.000 1.221 45 I CA 0.990 62.282 61.300 -0.013 0.000 1.449 45 I CB 0.411 38.377 38.000 -0.057 0.000 1.325 45 I HN 0.506 nan 8.210 nan 0.000 0.557 46 T N 8.573 123.117 114.554 -0.016 0.000 2.738 46 T HA 0.377 4.727 4.350 -0.000 0.000 0.298 46 T C 1.227 175.891 174.700 -0.059 0.000 0.962 46 T CA -0.325 61.771 62.100 -0.007 0.000 0.972 46 T CB 0.401 69.229 68.868 -0.066 0.000 0.928 46 T HN 0.398 nan 8.240 nan 0.000 0.474 47 L N 2.096 123.332 121.223 0.021 0.000 2.500 47 L HA 0.153 4.493 4.340 -0.000 0.000 0.219 47 L C 2.255 179.116 176.870 -0.015 0.000 1.057 47 L CA 0.252 55.086 54.840 -0.010 0.000 0.854 47 L CB -0.294 41.780 42.059 0.025 0.000 1.078 47 L HN 0.778 nan 8.230 nan 0.000 0.480 48 H N 0.966 120.023 119.070 -0.020 0.000 2.521 48 H HA 0.040 4.596 4.556 -0.000 0.000 0.286 48 H C 0.489 175.809 175.328 -0.013 0.000 1.034 48 H CA 0.439 56.479 56.048 -0.014 0.000 1.278 48 H CB -0.178 29.579 29.762 -0.008 0.000 1.386 48 H HN 0.302 nan 8.280 nan 0.000 0.567 49 K N -0.524 119.579 120.400 -0.494 0.000 2.555 49 K HA 0.471 4.791 4.320 -0.000 0.000 0.279 49 K C -3.194 173.270 176.600 -0.226 0.000 0.986 49 K CA -2.176 53.925 56.287 -0.310 0.000 0.880 49 K CB 1.979 34.274 32.500 -0.342 0.000 1.474 49 K HN -0.097 nan 8.250 nan 0.000 0.433 50 P HA 0.291 nan 4.420 nan 0.000 0.278 50 P C -1.049 176.200 177.300 -0.085 0.000 1.266 50 P CA -0.615 62.425 63.100 -0.101 0.000 0.807 50 P CB 0.641 32.299 31.700 -0.070 0.000 1.094 51 L N 0.684 121.868 121.223 -0.064 0.000 2.303 51 L HA 0.538 4.878 4.340 -0.000 0.000 0.266 51 L C 1.039 177.913 176.870 0.007 0.000 1.011 51 L CA -0.822 54.001 54.840 -0.030 0.000 0.818 51 L CB 1.241 43.282 42.059 -0.030 0.000 1.326 51 L HN 0.471 nan 8.230 nan 0.000 0.435 55 E N 1.587 121.843 120.200 0.093 0.000 2.392 55 E HA 0.534 4.884 4.350 -0.000 0.000 0.264 55 E C -1.432 175.185 176.600 0.029 0.000 1.024 55 E CA -0.383 56.017 56.400 0.000 0.000 0.903 55 E CB 0.978 30.683 29.700 0.009 0.000 0.963 55 E HN 0.571 nan 8.360 nan 0.000 0.432 56 V N 4.383 124.243 119.914 -0.091 0.000 2.709 56 V HA 0.147 4.266 4.120 -0.000 0.000 0.308 56 V C -0.725 175.261 176.094 -0.180 0.000 1.062 56 V CA -0.872 61.373 62.300 -0.091 0.000 0.901 56 V CB 2.042 33.764 31.823 -0.170 0.000 1.003 56 V HN 0.746 nan 8.190 nan 0.000 0.425 57 D N 3.826 124.152 120.400 -0.122 0.000 2.396 57 D HA 0.339 4.979 4.640 -0.000 0.000 0.225 57 D C 0.565 176.756 176.300 -0.183 0.000 1.121 57 D CA -0.128 53.777 54.000 -0.157 0.000 0.853 57 D CB 1.560 42.315 40.800 -0.074 0.000 1.043 57 D HN 0.461 nan 8.370 nan 0.000 0.500 58 L N 2.116 123.119 121.223 -0.367 0.000 2.592 58 L HA 0.161 4.500 4.340 -0.000 0.000 0.227 58 L C 0.280 177.070 176.870 -0.132 0.000 1.127 58 L CA -0.154 54.497 54.840 -0.315 0.000 0.884 58 L CB -0.163 41.491 42.059 -0.674 0.000 1.065 58 L HN 0.524 nan 8.230 nan 0.000 0.457 59 C N 1.095 120.334 119.300 -0.101 0.000 1.781 59 C HA 0.028 4.488 4.460 -0.000 0.000 0.252 59 C C 1.341 176.401 174.990 0.117 0.000 0.701 59 C CA -0.045 58.978 59.018 0.008 0.000 3.125 59 C CB -1.831 25.919 27.740 0.018 0.000 1.781 59 C HN 0.935 nan 8.230 nan 0.000 0.294 60 G N 1.386 110.273 108.800 0.144 0.000 2.253 60 G HA2 0.113 4.073 3.960 -0.000 0.000 0.209 60 G HA3 0.113 4.073 3.960 -0.000 0.000 0.209 60 G C -0.199 174.923 174.900 0.371 0.000 0.997 60 G CA 0.340 45.574 45.100 0.223 0.000 0.640 60 G HN 2.419 nan 8.290 nan 0.000 0.496 61 F N -1.499 118.390 119.950 -0.102 0.000 2.890 61 F HA 0.744 5.270 4.527 -0.000 0.000 0.326 61 F C -0.894 174.782 175.800 -0.208 0.000 1.143 61 F CA -1.698 56.193 58.000 -0.182 0.000 0.906 61 F CB 0.429 39.171 39.000 -0.429 0.000 1.303 61 F HN 0.143 nan 8.300 nan 0.000 0.447 62 R N 1.534 121.817 120.500 -0.361 0.000 2.787 62 R HA 0.956 5.296 4.340 -0.000 0.000 0.271 62 R C -0.998 175.018 176.300 -0.472 0.000 0.993 62 R CA -0.989 54.859 56.100 -0.421 0.000 0.993 62 R CB 1.999 32.188 30.300 -0.184 0.000 1.155 62 R HN 0.981 nan 8.270 nan 0.000 0.486 63 A N 1.397 123.966 122.820 -0.418 0.000 2.593 63 A HA 0.639 4.959 4.320 -0.000 0.000 0.290 63 A C -1.209 176.229 177.584 -0.243 0.000 1.126 63 A CA -0.773 51.070 52.037 -0.323 0.000 0.695 63 A CB 1.288 20.041 19.000 -0.410 0.000 1.290 63 A HN 0.600 nan 8.150 nan 0.000 0.414 64 I N 1.144 121.594 120.570 -0.199 0.000 2.339 64 I HA 0.545 4.714 4.170 -0.000 0.000 0.290 64 I C 0.550 176.491 176.117 -0.293 0.000 0.994 64 I CA -0.338 60.836 61.300 -0.210 0.000 1.191 64 I CB 1.720 39.651 38.000 -0.116 0.000 1.343 64 I HN 0.752 nan 8.210 nan 0.000 0.458 65 A N 4.576 127.098 122.820 -0.496 0.000 2.303 65 A HA 0.810 5.130 4.320 -0.000 0.000 0.317 65 A C 0.054 177.292 177.584 -0.577 0.000 1.149 65 A CA -0.338 51.368 52.037 -0.552 0.000 0.822 65 A CB 1.020 19.606 19.000 -0.690 0.000 1.131 65 A HN 0.720 nan 8.150 nan 0.000 0.493 66 T N -2.007 112.370 114.554 -0.294 0.000 2.907 66 T HA 0.557 4.906 4.350 -0.000 0.000 0.290 66 T C 0.525 175.205 174.700 -0.033 0.000 1.066 66 T CA 0.160 62.175 62.100 -0.143 0.000 1.012 66 T CB 1.379 70.212 68.868 -0.058 0.000 1.184 66 T HN 1.201 nan 8.240 nan 0.000 0.522 67 S N -0.658 115.064 115.700 0.038 0.000 2.572 67 S HA 0.449 4.918 4.470 -0.000 0.000 0.228 67 S C 0.982 175.605 174.600 0.037 0.000 0.963 67 S CA -0.249 57.991 58.200 0.067 0.000 0.939 67 S CB -0.377 62.877 63.200 0.088 0.000 0.804 67 S HN 1.128 nan 8.310 nan 0.000 0.480 68 G N 1.497 110.310 108.800 0.023 0.000 2.583 68 G HA2 0.554 4.514 3.960 -0.000 0.000 0.280 68 G HA3 0.554 4.514 3.960 -0.000 0.000 0.280 68 G C -0.032 174.890 174.900 0.038 0.000 1.376 68 G CA -0.137 44.978 45.100 0.024 0.000 1.043 68 G HN 0.454 nan 8.290 nan 0.000 0.538 69 T N -2.353 112.229 114.554 0.047 0.000 2.862 69 T HA 0.449 4.799 4.350 -0.000 0.000 0.276 69 T C -1.867 172.866 174.700 0.054 0.000 0.974 69 T CA -1.357 60.775 62.100 0.054 0.000 0.966 69 T CB 2.005 70.910 68.868 0.063 0.000 1.072 69 T HN 0.094 nan 8.240 nan 0.000 0.538 70 P HA 0.007 nan 4.420 nan 0.000 0.220 70 P C 1.608 178.951 177.300 0.072 0.000 1.148 70 P CA 0.771 63.899 63.100 0.046 0.000 0.803 70 P CB -0.063 31.655 31.700 0.031 0.000 0.782 71 S N -0.587 115.168 115.700 0.090 0.000 2.402 71 S HA -0.121 4.348 4.470 -0.000 0.000 0.229 71 S C 1.410 176.135 174.600 0.208 0.000 1.021 71 S CA 1.221 59.506 58.200 0.141 0.000 0.974 71 S CB -0.814 62.463 63.200 0.128 0.000 0.800 71 S HN 0.269 nan 8.310 nan 0.000 0.484 72 D N 1.093 121.584 120.400 0.151 0.000 2.277 72 D HA -0.004 4.636 4.640 -0.000 0.000 0.208 72 D C 1.810 178.242 176.300 0.220 0.000 0.962 72 D CA 0.708 54.815 54.000 0.179 0.000 0.865 72 D CB -0.512 40.332 40.800 0.074 0.000 0.939 72 D HN 0.287 nan 8.370 nan 0.000 0.510 73 T N 1.121 115.759 114.554 0.139 0.000 2.597 73 T HA -0.156 4.194 4.350 -0.000 0.000 0.267 73 T C 2.287 177.039 174.700 0.088 0.000 1.053 73 T CA 1.261 63.414 62.100 0.088 0.000 1.165 73 T CB -0.459 68.431 68.868 0.037 0.000 0.863 73 T HN 0.010 nan 8.240 nan 0.000 0.427 74 V N 0.020 119.969 119.914 0.059 0.000 2.490 74 V HA -0.184 3.935 4.120 -0.000 0.000 0.250 74 V C 2.080 178.145 176.094 -0.048 0.000 1.061 74 V CA 1.568 63.851 62.300 -0.029 0.000 1.064 74 V CB -0.896 30.852 31.823 -0.126 0.000 0.670 74 V HN 0.528 nan 8.190 nan 0.000 0.461 75 Y N -0.265 120.092 120.300 0.094 0.000 2.163 75 Y HA -0.122 4.428 4.550 -0.000 0.000 0.288 75 Y C 2.297 178.280 175.900 0.138 0.000 1.136 75 Y CA 1.443 59.605 58.100 0.102 0.000 1.147 75 Y CB -0.416 38.079 38.460 0.059 0.000 0.987 75 Y HN 0.116 nan 8.280 nan 0.000 0.509 76 L N -0.853 120.529 121.223 0.265 0.000 2.017 76 L HA -0.241 4.099 4.340 -0.000 0.000 0.208 76 L C 2.694 179.724 176.870 0.266 0.000 1.073 76 L CA 1.177 56.155 54.840 0.230 0.000 0.745 76 L CB -0.873 41.273 42.059 0.144 0.000 0.894 76 L HN 0.238 nan 8.230 nan 0.000 0.432 77 A N -0.576 122.366 122.820 0.203 0.000 1.902 77 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 77 A C 2.343 180.136 177.584 0.349 0.000 1.181 77 A CA 2.368 54.550 52.037 0.242 0.000 0.623 77 A CB -0.897 18.187 19.000 0.140 0.000 0.818 77 A HN 0.403 nan 8.150 nan 0.000 0.443 78 T N -0.830 113.905 114.554 0.301 0.000 2.777 78 T HA -0.101 4.249 4.350 -0.000 0.000 0.266 78 T C 1.591 176.370 174.700 0.133 0.000 1.040 78 T CA 1.446 63.662 62.100 0.192 0.000 1.141 78 T CB -0.386 68.557 68.868 0.125 0.000 0.868 78 T HN 0.526 nan 8.240 nan 0.000 0.444 79 F N 2.200 122.194 119.950 0.073 0.000 2.126 79 F HA 0.012 4.539 4.527 -0.000 0.000 0.299 79 F C 2.301 178.125 175.800 0.041 0.000 1.096 79 F CA 1.372 59.405 58.000 0.056 0.000 1.255 79 F CB -0.830 38.214 39.000 0.074 0.000 0.997 79 F HN 0.145 nan 8.300 nan 0.000 0.479 80 G N 0.514 109.293 108.800 -0.035 0.000 2.402 80 G HA2 -0.253 3.706 3.960 -0.000 0.000 0.216 80 G HA3 -0.253 3.706 3.960 -0.000 0.000 0.216 80 G C 1.554 176.356 174.900 -0.163 0.000 1.162 80 G CA 0.861 45.871 45.100 -0.149 0.000 0.777 80 G HN 0.441 nan 8.290 nan 0.000 0.539 81 L N 0.849 122.018 121.223 -0.090 0.000 2.141 81 L HA 0.238 4.578 4.340 -0.000 0.000 0.209 81 L C 2.146 178.897 176.870 -0.198 0.000 1.094 81 L CA 2.146 56.886 54.840 -0.166 0.000 0.763 81 L CB -0.290 41.551 42.059 -0.364 0.000 0.908 81 L HN 0.527 nan 8.230 nan 0.000 0.437 82 G N -0.834 107.845 108.800 -0.202 0.000 2.175 82 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.244 82 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.244 82 G C 0.412 175.234 174.900 -0.129 0.000 0.982 82 G CA 0.352 45.344 45.100 -0.180 0.000 0.641 82 G HN 0.709 nan 8.290 nan 0.000 0.527 83 R N -0.403 120.007 120.500 -0.150 0.000 2.789 83 R HA 0.443 4.783 4.340 -0.000 0.000 0.279 83 R C -0.663 175.533 176.300 -0.174 0.000 1.010 83 R CA -0.261 55.764 56.100 -0.126 0.000 0.855 83 R CB -0.004 30.224 30.300 -0.119 0.000 1.312 83 R HN 0.500 nan 8.270 nan 0.000 0.479 84 K N 0.837 121.166 120.400 -0.118 0.000 2.258 84 K HA 0.219 4.539 4.320 -0.000 0.000 0.264 84 K C -0.882 175.614 176.600 -0.174 0.000 1.007 84 K CA -0.378 55.854 56.287 -0.092 0.000 0.941 84 K CB 0.368 32.857 32.500 -0.018 0.000 0.966 84 K HN 0.369 nan 8.250 nan 0.000 0.480 85 Y N 0.820 121.115 120.300 -0.007 0.000 2.298 85 Y HA -0.011 4.538 4.550 -0.000 0.000 0.329 85 Y C 1.196 177.098 175.900 0.004 0.000 1.293 85 Y CA -0.039 58.062 58.100 0.002 0.000 1.388 85 Y CB 0.842 39.308 38.460 0.009 0.000 1.309 85 Y HN 0.727 nan 8.280 nan 0.000 0.544 86 D N 0.633 121.139 120.400 0.177 0.000 2.305 86 D HA 0.112 4.752 4.640 -0.000 0.000 0.206 86 D C -0.090 176.278 176.300 0.112 0.000 0.974 86 D CA 1.138 55.201 54.000 0.104 0.000 0.871 86 D CB 0.826 41.670 40.800 0.073 0.000 0.947 86 D HN 0.355 nan 8.370 nan 0.000 0.516 87 I N -0.007 120.652 120.570 0.149 0.000 2.800 87 I HA 0.112 4.282 4.170 -0.000 0.000 0.294 87 I C -1.990 174.170 176.117 0.072 0.000 1.538 87 I CA -0.632 60.730 61.300 0.104 0.000 1.010 87 I CB 2.345 40.402 38.000 0.095 0.000 1.381 87 I HN -0.434 nan 8.210 nan 0.000 0.462 88 V N 6.886 126.828 119.914 0.046 0.000 2.487 88 V HA 0.520 4.640 4.120 -0.000 0.000 0.298 88 V C -0.523 175.604 176.094 0.054 0.000 1.028 88 V CA -0.513 61.784 62.300 -0.004 0.000 0.860 88 V CB 1.707 33.515 31.823 -0.024 0.000 0.991 88 V HN 0.410 nan 8.190 nan 0.000 0.427 89 L N 3.575 124.844 121.223 0.077 0.000 2.333 89 L HA 0.638 4.978 4.340 -0.000 0.000 0.280 89 L C -0.020 176.946 176.870 0.160 0.000 1.004 89 L CA -0.215 54.740 54.840 0.193 0.000 0.820 89 L CB 1.924 44.130 42.059 0.246 0.000 1.247 89 L HN 0.637 nan 8.230 nan 0.000 0.416 90 S N 1.864 117.672 115.700 0.180 0.000 2.478 90 S HA 0.917 5.387 4.470 -0.000 0.000 0.312 90 S C 0.024 174.755 174.600 0.219 0.000 1.094 90 S CA 0.370 58.649 58.200 0.132 0.000 1.081 90 S CB 1.352 64.578 63.200 0.044 0.000 1.007 90 S HN 1.013 nan 8.310 nan 0.000 0.475 91 G N 3.431 112.345 108.800 0.190 0.000 2.265 91 G HA2 0.198 4.158 3.960 -0.000 0.000 0.246 91 G HA3 0.198 4.158 3.960 -0.000 0.000 0.246 91 G C -0.891 174.136 174.900 0.213 0.000 1.299 91 G CA -0.308 44.933 45.100 0.234 0.000 1.117 91 G HN 1.371 nan 8.290 nan 0.000 0.485 92 I N 0.209 120.966 120.570 0.312 0.000 5.895 92 I HA -0.092 4.078 4.170 -0.000 0.000 0.126 92 I C 0.081 176.479 176.117 0.469 0.000 1.818 92 I CA 0.039 61.563 61.300 0.374 0.000 2.037 92 I CB -2.038 36.067 38.000 0.175 0.000 3.407 92 I HN 0.965 nan 8.210 nan 0.000 0.169 93 N N 3.563 122.502 118.700 0.398 0.000 2.518 93 N HA 0.329 5.069 4.740 -0.000 0.000 0.266 93 N C -0.128 175.576 175.510 0.324 0.000 1.196 93 N CA -0.316 52.934 53.050 0.334 0.000 0.947 93 N CB 1.006 39.620 38.487 0.211 0.000 1.098 93 N HN 0.487 nan 8.380 nan 0.000 0.450 94 L N 3.504 124.874 121.223 0.246 0.000 2.295 94 L HA 0.467 4.807 4.340 -0.000 0.000 0.288 94 L C 0.206 177.044 176.870 -0.054 0.000 1.079 94 L CA 0.233 54.993 54.840 -0.134 0.000 0.830 94 L CB -1.063 40.883 42.059 -0.188 0.000 1.200 94 L HN 0.885 nan 8.230 nan 0.000 0.438 95 G N 3.595 112.367 108.800 -0.047 0.000 2.640 95 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.686 95 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.686 95 G C -0.965 174.016 174.900 0.134 0.000 1.229 95 G CA -0.362 44.770 45.100 0.055 0.000 0.796 95 G HN 0.914 nan 8.290 nan 0.000 0.654 96 D N -0.217 120.305 120.400 0.202 0.000 2.329 96 D HA 0.508 5.148 4.640 -0.000 0.000 0.246 96 D C 0.511 176.860 176.300 0.082 0.000 1.111 96 D CA -0.813 53.276 54.000 0.149 0.000 0.941 96 D CB 0.896 41.764 40.800 0.113 0.000 1.169 96 D HN 0.223 nan 8.370 nan 0.000 0.441 97 N N 0.414 119.137 118.700 0.038 0.000 2.541 97 N HA 0.092 4.832 4.740 -0.000 0.000 0.297 97 N C -0.691 174.802 175.510 -0.028 0.000 1.503 97 N CA -0.173 52.882 53.050 0.009 0.000 0.919 97 N CB 0.870 39.358 38.487 0.001 0.000 1.305 97 N HN 0.668 nan 8.380 nan 0.000 0.501 98 T N -0.785 113.734 114.554 -0.057 0.000 2.899 98 T HA 0.446 4.796 4.350 -0.000 0.000 0.295 98 T C 0.492 175.137 174.700 -0.092 0.000 1.033 98 T CA -0.297 61.753 62.100 -0.082 0.000 1.084 98 T CB 1.362 70.158 68.868 -0.119 0.000 0.979 98 T HN 0.356 nan 8.240 nan 0.000 0.532 99 S N 1.635 117.294 115.700 -0.067 0.000 3.114 99 S HA -0.154 4.316 4.470 -0.000 0.000 0.851 99 S C 0.477 175.067 174.600 -0.017 0.000 1.015 99 S CA -0.058 58.109 58.200 -0.054 0.000 1.274 99 S CB -1.608 61.537 63.200 -0.093 0.000 0.901 99 S HN 0.912 nan 8.310 nan 0.000 0.248 100 L N 1.893 123.117 121.223 0.001 0.000 2.083 100 L HA -0.153 4.187 4.340 -0.000 0.000 0.209 100 L C 3.000 179.890 176.870 0.034 0.000 1.083 100 L CA 2.043 56.902 54.840 0.031 0.000 0.752 100 L CB -0.699 41.376 42.059 0.026 0.000 0.899 100 L HN 0.940 nan 8.230 nan 0.000 0.433 101 Q N 0.260 120.070 119.800 0.016 0.000 2.112 101 Q HA -0.221 4.118 4.340 -0.000 0.000 0.206 101 Q C 2.133 178.144 176.000 0.017 0.000 0.987 101 Q CA 2.316 58.132 55.803 0.022 0.000 0.858 101 Q CB 0.041 28.791 28.738 0.021 0.000 0.905 101 Q HN 0.396 nan 8.270 nan 0.000 0.420 102 V N 0.267 120.185 119.914 0.007 0.000 2.599 102 V HA -0.154 3.966 4.120 -0.000 0.000 0.245 102 V C 2.217 178.321 176.094 0.017 0.000 1.046 102 V CA 0.954 63.263 62.300 0.015 0.000 1.065 102 V CB -0.290 31.540 31.823 0.012 0.000 0.703 102 V HN 0.349 nan 8.190 nan 0.000 0.464 103 I N 0.065 120.650 120.570 0.026 0.000 2.208 103 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 103 I C 2.163 178.342 176.117 0.102 0.000 1.097 103 I CA 1.757 63.082 61.300 0.042 0.000 1.363 103 I CB -0.212 37.848 38.000 0.100 0.000 1.051 103 I HN 0.260 nan 8.210 nan 0.000 0.413 104 L N -0.165 121.140 121.223 0.136 0.000 2.465 104 L HA -0.099 4.241 4.340 -0.000 0.000 0.224 104 L C 1.671 178.608 176.870 0.111 0.000 1.145 104 L CA 0.727 55.671 54.840 0.173 0.000 0.834 104 L CB -0.295 41.837 42.059 0.122 0.000 0.944 104 L HN 0.204 nan 8.230 nan 0.000 0.451 105 S N -2.490 113.244 115.700 0.057 0.000 2.559 105 S HA 0.072 4.542 4.470 -0.000 0.000 0.226 105 S C 0.654 175.264 174.600 0.017 0.000 1.000 105 S CA -0.326 57.895 58.200 0.036 0.000 0.948 105 S CB 0.508 63.714 63.200 0.010 0.000 0.870 105 S HN 0.243 nan 8.310 nan 0.000 0.497 106 S N 1.443 117.138 115.700 -0.009 0.000 2.489 106 S HA 0.520 4.990 4.470 -0.000 0.000 0.277 106 S C 1.386 175.950 174.600 -0.060 0.000 1.230 106 S CA -0.329 57.849 58.200 -0.035 0.000 1.053 106 S CB 1.028 64.188 63.200 -0.066 0.000 0.955 106 S HN 0.351 nan 8.310 nan 0.000 0.488 107 G N 3.379 112.167 108.800 -0.020 0.000 2.421 107 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.217 107 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.217 107 G C 1.240 176.113 174.900 -0.046 0.000 1.143 107 G CA 1.101 46.192 45.100 -0.015 0.000 0.784 107 G HN 0.732 nan 8.290 nan 0.000 0.541 108 T N 1.813 116.344 114.554 -0.039 0.000 2.684 108 T HA -0.077 4.273 4.350 -0.000 0.000 0.267 108 T C 2.271 176.884 174.700 -0.146 0.000 1.036 108 T CA 0.772 62.847 62.100 -0.041 0.000 1.148 108 T CB -0.150 68.720 68.868 0.003 0.000 0.863 108 T HN 0.012 nan 8.240 nan 0.000 0.436 109 L N 0.933 121.995 121.223 -0.269 0.000 2.109 109 L HA 0.062 4.402 4.340 -0.000 0.000 0.207 109 L C 2.990 179.384 176.870 -0.794 0.000 1.086 109 L CA 1.731 56.209 54.840 -0.603 0.000 0.760 109 L CB -1.921 39.673 42.059 -0.776 0.000 0.910 109 L HN 0.393 nan 8.230 nan 0.000 0.437 110 G N -0.014 108.524 108.800 -0.436 0.000 2.476 110 G HA2 -0.289 3.670 3.960 -0.000 0.000 0.218 110 G HA3 -0.289 3.670 3.960 -0.000 0.000 0.218 110 G C 1.780 176.662 174.900 -0.029 0.000 1.164 110 G CA 1.113 46.119 45.100 -0.157 0.000 0.768 110 G HN 0.474 nan 8.290 nan 0.000 0.560 111 A N 1.174 123.968 122.820 -0.043 0.000 1.883 111 A HA 0.199 4.519 4.320 -0.000 0.000 0.217 111 A C 2.842 180.438 177.584 0.019 0.000 1.186 111 A CA 2.514 54.559 52.037 0.012 0.000 0.624 111 A CB -0.872 18.128 19.000 -0.000 0.000 0.822 111 A HN 0.890 nan 8.150 nan 0.000 0.444 112 A N -1.156 121.641 122.820 -0.038 0.000 1.930 112 A HA 0.036 4.356 4.320 -0.000 0.000 0.217 112 A C 1.925 179.609 177.584 0.166 0.000 1.175 112 A CA 1.499 53.546 52.037 0.017 0.000 0.627 112 A CB -0.683 18.290 19.000 -0.046 0.000 0.815 112 A HN 0.420 nan 8.150 nan 0.000 0.443 113 F N 0.393 120.358 119.950 0.026 0.000 2.095 113 F HA -0.174 4.353 4.527 -0.000 0.000 0.298 113 F C 2.708 178.534 175.800 0.043 0.000 1.104 113 F CA 1.398 59.417 58.000 0.031 0.000 1.232 113 F CB -0.967 38.056 39.000 0.038 0.000 0.987 113 F HN 0.270 nan 8.300 nan 0.000 0.475 114 Q N -0.141 119.819 119.800 0.266 0.000 2.119 114 Q HA -0.069 4.270 4.340 -0.000 0.000 0.201 114 Q C 2.509 178.553 176.000 0.074 0.000 0.972 114 Q CA 1.304 57.227 55.803 0.200 0.000 0.847 114 Q CB -0.938 27.965 28.738 0.274 0.000 0.903 114 Q HN 0.382 nan 8.270 nan 0.000 0.433 115 A N 1.261 124.114 122.820 0.055 0.000 1.877 115 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 115 A C 2.359 179.965 177.584 0.037 0.000 1.186 115 A CA 2.071 54.114 52.037 0.011 0.000 0.620 115 A CB -0.780 18.235 19.000 0.025 0.000 0.822 115 A HN 0.365 nan 8.150 nan 0.000 0.443 116 A N -0.325 122.544 122.820 0.081 0.000 1.908 116 A HA -0.078 4.241 4.320 -0.000 0.000 0.218 116 A C 2.143 179.755 177.584 0.046 0.000 1.181 116 A CA 1.549 53.628 52.037 0.069 0.000 0.627 116 A CB -0.640 18.418 19.000 0.097 0.000 0.818 116 A HN 0.487 nan 8.150 nan 0.000 0.445 117 L N -0.683 120.575 121.223 0.058 0.000 2.191 117 L HA -0.103 4.237 4.340 -0.000 0.000 0.212 117 L C 1.958 178.853 176.870 0.041 0.000 1.103 117 L CA 0.673 55.542 54.840 0.049 0.000 0.769 117 L CB -0.366 41.742 42.059 0.081 0.000 0.908 117 L HN 0.375 nan 8.230 nan 0.000 0.438 118 L N -0.427 120.808 121.223 0.020 0.000 2.599 118 L HA 0.088 4.428 4.340 -0.000 0.000 0.230 118 L C 1.427 178.303 176.870 0.009 0.000 1.141 118 L CA 0.575 55.414 54.840 -0.002 0.000 0.877 118 L CB -0.462 41.554 42.059 -0.072 0.000 1.009 118 L HN 0.503 nan 8.230 nan 0.000 0.447 119 G N 0.947 109.758 108.800 0.018 0.000 2.141 119 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.242 119 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.242 119 G C 0.058 174.973 174.900 0.024 0.000 0.982 119 G CA -0.182 44.929 45.100 0.019 0.000 0.662 119 G HN 0.293 nan 8.290 nan 0.000 0.527 120 I N 1.480 122.067 120.570 0.030 0.000 2.353 120 I HA 0.385 4.554 4.170 -0.000 0.000 0.293 120 I C -1.942 174.204 176.117 0.049 0.000 0.992 120 I CA -2.594 58.732 61.300 0.043 0.000 1.268 120 I CB 1.579 39.612 38.000 0.055 0.000 1.387 120 I HN -0.184 nan 8.210 nan 0.000 0.478 121 P HA 0.141 nan 4.420 nan 0.000 0.264 121 P C -1.065 176.271 177.300 0.061 0.000 1.193 121 P CA 0.094 63.227 63.100 0.056 0.000 0.763 121 P CB 0.608 32.343 31.700 0.058 0.000 0.810 122 A N 3.518 126.373 122.820 0.057 0.000 2.486 122 A HA 0.745 5.065 4.320 -0.000 0.000 0.300 122 A C -1.586 176.012 177.584 0.023 0.000 1.048 122 A CA -0.465 51.602 52.037 0.050 0.000 0.696 122 A CB 0.910 19.944 19.000 0.056 0.000 1.278 122 A HN 0.399 nan 8.150 nan 0.000 0.405 123 L N 1.001 122.223 121.223 -0.000 0.000 2.401 123 L HA 0.843 5.183 4.340 -0.000 0.000 0.266 123 L C 0.191 176.935 176.870 -0.211 0.000 0.991 123 L CA -0.293 54.467 54.840 -0.133 0.000 0.818 123 L CB 2.332 44.316 42.059 -0.125 0.000 1.321 123 L HN 0.937 nan 8.230 nan 0.000 0.413 124 A N 1.853 124.455 122.820 -0.364 0.000 2.355 124 A HA 0.852 5.172 4.320 -0.000 0.000 0.317 124 A C -1.805 175.500 177.584 -0.465 0.000 1.094 124 A CA -0.373 51.508 52.037 -0.261 0.000 0.764 124 A CB 0.824 19.729 19.000 -0.160 0.000 1.230 124 A HN 0.543 nan 8.150 nan 0.000 0.448 125 Y N 0.760 121.130 120.300 0.117 0.000 2.391 125 Y HA 0.617 5.166 4.550 -0.000 0.000 0.341 125 Y C 0.371 176.415 175.900 0.239 0.000 0.965 125 Y CA -0.321 57.903 58.100 0.207 0.000 1.067 125 Y CB 2.649 41.314 38.460 0.342 0.000 1.199 125 Y HN 0.596 nan 8.280 nan 0.000 0.450 126 S N 1.645 117.567 115.700 0.371 0.000 2.549 126 S HA 0.891 5.361 4.470 -0.000 0.000 0.280 126 S C -1.075 173.773 174.600 0.413 0.000 1.109 126 S CA -0.925 57.465 58.200 0.317 0.000 0.905 126 S CB 1.873 65.174 63.200 0.168 0.000 1.081 126 S HN 0.728 nan 8.310 nan 0.000 0.477 127 A N 1.554 124.574 122.820 0.333 0.000 2.343 127 A HA 0.618 4.938 4.320 -0.000 0.000 0.316 127 A C -1.319 176.371 177.584 0.178 0.000 1.104 127 A CA -0.537 51.682 52.037 0.303 0.000 0.768 127 A CB 0.490 19.608 19.000 0.197 0.000 1.213 127 A HN 0.807 nan 8.150 nan 0.000 0.456 128 Y N 4.171 124.513 120.300 0.070 0.000 2.530 128 Y HA 0.493 5.043 4.550 -0.000 0.000 0.340 128 Y C -0.760 175.117 175.900 -0.039 0.000 1.247 128 Y CA -0.322 57.785 58.100 0.010 0.000 1.727 128 Y CB -0.682 37.791 38.460 0.022 0.000 1.613 128 Y HN 0.485 nan 8.280 nan 0.000 0.464 129 L N 3.477 124.535 121.223 -0.275 0.000 2.376 129 L HA 0.357 4.697 4.340 -0.000 0.000 0.258 129 L C 0.805 177.455 176.870 -0.368 0.000 1.013 129 L CA -0.711 53.914 54.840 -0.357 0.000 0.822 129 L CB 2.387 44.205 42.059 -0.401 0.000 1.388 129 L HN 0.193 nan 8.230 nan 0.000 0.413 130 E N 0.670 120.676 120.200 -0.324 0.000 2.166 130 E HA 0.011 4.361 4.350 -0.000 0.000 0.192 130 E C -0.413 176.029 176.600 -0.263 0.000 0.967 130 E CA 0.524 56.773 56.400 -0.250 0.000 0.840 130 E CB 0.571 30.156 29.700 -0.190 0.000 0.795 130 E HN 0.742 nan 8.360 nan 0.000 0.470 131 N N -3.108 115.409 118.700 -0.305 0.000 2.823 131 N HA 0.109 4.849 4.740 -0.000 0.000 0.251 131 N C -0.905 174.413 175.510 -0.319 0.000 1.392 131 N CA -0.810 52.059 53.050 -0.301 0.000 0.864 131 N CB -0.349 38.072 38.487 -0.110 0.000 1.481 131 N HN -0.070 nan 8.380 nan 0.000 0.508 132 W N -0.083 121.213 121.300 -0.006 0.000 2.519 132 W HA 0.116 4.776 4.660 -0.000 0.000 0.266 132 W C 1.347 177.859 176.519 -0.012 0.000 1.253 132 W CA -0.077 57.263 57.345 -0.008 0.000 1.274 132 W CB -0.216 29.243 29.460 -0.003 0.000 1.114 132 W HN 0.498 nan 8.180 nan 0.000 0.596 133 N N 1.389 120.190 118.700 0.168 0.000 2.036 133 N HA -0.233 4.507 4.740 -0.000 0.000 0.195 133 N C 1.459 177.010 175.510 0.069 0.000 1.037 133 N CA 2.282 55.393 53.050 0.102 0.000 0.855 133 N CB -0.957 37.564 38.487 0.057 0.000 1.033 133 N HN 0.459 nan 8.380 nan 0.000 0.423 134 E N 1.274 121.494 120.200 0.034 0.000 2.021 134 E HA -0.220 4.130 4.350 -0.000 0.000 0.200 134 E C 2.180 178.804 176.600 0.040 0.000 1.015 134 E CA 1.031 57.442 56.400 0.017 0.000 0.824 134 E CB -0.663 29.026 29.700 -0.018 0.000 0.762 134 E HN 0.162 nan 8.360 nan 0.000 0.454 135 L N 1.490 122.749 121.223 0.060 0.000 1.978 135 L HA -0.209 4.131 4.340 -0.000 0.000 0.218 135 L C 2.442 179.368 176.870 0.094 0.000 1.075 135 L CA 1.752 56.645 54.840 0.089 0.000 0.767 135 L CB -0.568 41.587 42.059 0.161 0.000 0.890 135 L HN 0.186 nan 8.230 nan 0.000 0.434 136 L N -0.583 120.713 121.223 0.122 0.000 2.187 136 L HA -0.241 4.098 4.340 -0.000 0.000 0.213 136 L C 1.691 178.588 176.870 0.046 0.000 1.100 136 L CA 1.788 56.673 54.840 0.076 0.000 0.765 136 L CB -0.713 41.391 42.059 0.076 0.000 0.904 136 L HN 0.468 nan 8.230 nan 0.000 0.437 137 N N -0.764 117.963 118.700 0.045 0.000 2.336 137 N HA -0.043 4.696 4.740 -0.000 0.000 0.189 137 N C 0.396 175.921 175.510 0.025 0.000 1.113 137 N CA -0.108 52.960 53.050 0.030 0.000 0.858 137 N CB 0.134 38.638 38.487 0.027 0.000 0.970 137 N HN 0.124 nan 8.380 nan 0.000 0.471 138 N N 1.280 119.997 118.700 0.029 0.000 2.707 138 N HA 0.151 4.891 4.740 -0.000 0.000 0.235 138 N C 0.231 175.754 175.510 0.021 0.000 1.028 138 N CA -0.082 52.980 53.050 0.022 0.000 0.906 138 N CB 0.600 39.099 38.487 0.020 0.000 1.131 138 N HN -0.042 nan 8.380 nan 0.000 0.509 139 K N 1.291 121.701 120.400 0.016 0.000 2.103 139 K HA -0.191 4.129 4.320 -0.000 0.000 0.207 139 K C 1.319 177.921 176.600 0.005 0.000 1.048 139 K CA 1.298 57.593 56.287 0.014 0.000 0.930 139 K CB 0.256 32.761 32.500 0.010 0.000 0.716 139 K HN 0.608 nan 8.250 nan 0.000 0.444 140 E N 0.644 120.843 120.200 -0.002 0.000 2.072 140 E HA -0.181 4.169 4.350 -0.000 0.000 0.191 140 E C 1.928 178.518 176.600 -0.017 0.000 0.985 140 E CA 1.014 57.405 56.400 -0.015 0.000 0.801 140 E CB -0.037 29.654 29.700 -0.015 0.000 0.750 140 E HN 0.314 nan 8.360 nan 0.000 0.452 141 A N 0.570 123.386 122.820 -0.006 0.000 1.933 141 A HA -0.120 4.199 4.320 -0.000 0.000 0.218 141 A C 2.386 179.955 177.584 -0.026 0.000 1.175 141 A CA 1.379 53.408 52.037 -0.012 0.000 0.628 141 A CB -0.592 18.409 19.000 0.002 0.000 0.814 141 A HN 0.235 nan 8.150 nan 0.000 0.444 142 V N -0.009 119.912 119.914 0.012 0.000 2.358 142 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 142 V C 2.407 178.511 176.094 0.016 0.000 1.047 142 V CA 2.206 64.548 62.300 0.070 0.000 1.035 142 V CB -0.751 31.134 31.823 0.102 0.000 0.658 142 V HN 0.620 nan 8.190 nan 0.000 0.452 143 E N -0.323 119.864 120.200 -0.022 0.000 2.110 143 E HA -0.097 4.253 4.350 -0.000 0.000 0.193 143 E C 1.022 177.532 176.600 -0.149 0.000 0.988 143 E CA 0.555 56.910 56.400 -0.075 0.000 0.804 143 E CB -0.011 29.657 29.700 -0.053 0.000 0.745 143 E HN 0.517 nan 8.360 nan 0.000 0.458 147 A N 0.823 123.402 122.820 -0.401 0.000 1.933 147 A HA 0.250 4.570 4.320 -0.000 0.000 0.218 147 A C 2.482 179.974 177.584 -0.155 0.000 1.175 147 A CA 2.371 54.275 52.037 -0.222 0.000 0.628 147 A CB -0.540 18.366 19.000 -0.156 0.000 0.814 147 A HN 0.687 nan 8.150 nan 0.000 0.444 148 V N -0.620 119.237 119.914 -0.094 0.000 2.323 148 V HA -0.190 3.930 4.120 -0.000 0.000 0.244 148 V C 2.553 178.697 176.094 0.084 0.000 1.041 148 V CA 1.813 64.145 62.300 0.054 0.000 1.025 148 V CB -0.725 31.266 31.823 0.279 0.000 0.656 148 V HN 0.355 nan 8.190 nan 0.000 0.451 149 V N 0.055 119.942 119.914 -0.045 0.000 2.295 149 V HA -0.259 3.860 4.120 -0.000 0.000 0.246 149 V C 2.741 178.814 176.094 -0.034 0.000 1.049 149 V CA 2.460 64.663 62.300 -0.162 0.000 1.024 149 V CB -0.679 30.864 31.823 -0.467 0.000 0.648 149 V HN 0.658 nan 8.190 nan 0.000 0.447 150 S N 0.596 116.236 115.700 -0.100 0.000 2.368 150 S HA -0.193 4.277 4.470 -0.000 0.000 0.225 150 S C 2.248 176.892 174.600 0.074 0.000 1.030 150 S CA 2.173 60.360 58.200 -0.021 0.000 0.999 150 S CB -0.385 62.769 63.200 -0.076 0.000 0.844 150 S HN 0.798 nan 8.310 nan 0.000 0.459 151 S N 1.029 116.762 115.700 0.056 0.000 2.387 151 S HA -0.098 4.371 4.470 -0.000 0.000 0.226 151 S C 2.163 176.958 174.600 0.324 0.000 1.026 151 S CA 1.492 59.785 58.200 0.155 0.000 0.972 151 S CB -1.555 61.553 63.200 -0.153 0.000 0.814 151 S HN 0.808 nan 8.310 nan 0.000 0.477 152 T N 1.026 115.724 114.554 0.239 0.000 2.737 152 T HA 0.145 4.495 4.350 -0.000 0.000 0.265 152 T C 2.089 176.961 174.700 0.286 0.000 1.038 152 T CA 1.103 63.360 62.100 0.262 0.000 1.144 152 T CB -1.017 68.001 68.868 0.250 0.000 0.866 152 T HN 0.533 nan 8.240 nan 0.000 0.434 153 A N 2.403 125.381 122.820 0.263 0.000 1.877 153 A HA -0.040 4.280 4.320 -0.000 0.000 0.216 153 A C 2.759 180.446 177.584 0.171 0.000 1.186 153 A CA 2.388 54.554 52.037 0.214 0.000 0.620 153 A CB -1.162 17.950 19.000 0.187 0.000 0.822 153 A HN 0.747 nan 8.150 nan 0.000 0.443 154 S N -1.726 114.079 115.700 0.176 0.000 2.402 154 S HA -0.207 4.263 4.470 -0.000 0.000 0.229 154 S C 1.901 176.553 174.600 0.087 0.000 1.021 154 S CA 1.305 59.580 58.200 0.124 0.000 0.974 154 S CB -0.825 62.459 63.200 0.139 0.000 0.800 154 S HN 0.617 nan 8.310 nan 0.000 0.484 155 Y N 2.572 122.918 120.300 0.076 0.000 2.128 155 Y HA -0.126 4.424 4.550 -0.000 0.000 0.284 155 Y C 2.319 178.209 175.900 -0.016 0.000 1.154 155 Y CA 1.726 59.808 58.100 -0.030 0.000 1.149 155 Y CB -0.551 37.934 38.460 0.042 0.000 0.976 155 Y HN 0.138 nan 8.280 nan 0.000 0.505 156 V N 0.446 120.457 119.914 0.162 0.000 2.358 156 V HA -0.315 3.805 4.120 -0.000 0.000 0.246 156 V C 2.439 178.519 176.094 -0.022 0.000 1.047 156 V CA 1.973 64.324 62.300 0.084 0.000 1.035 156 V CB -0.758 31.154 31.823 0.147 0.000 0.658 156 V HN 0.450 nan 8.190 nan 0.000 0.452 157 L N -0.521 120.702 121.223 -0.000 0.000 2.083 157 L HA -0.155 4.185 4.340 -0.000 0.000 0.209 157 L C 2.646 179.470 176.870 -0.076 0.000 1.083 157 L CA 1.401 56.231 54.840 -0.017 0.000 0.752 157 L CB -0.495 41.571 42.059 0.012 0.000 0.899 157 L HN 0.265 nan 8.230 nan 0.000 0.433 158 K N -0.122 120.191 120.400 -0.145 0.000 2.186 158 K HA 0.006 4.325 4.320 -0.000 0.000 0.202 158 K C 1.341 177.790 176.600 -0.253 0.000 1.052 158 K CA 1.056 57.228 56.287 -0.193 0.000 0.965 158 K CB -0.131 32.230 32.500 -0.232 0.000 0.746 158 K HN 0.408 nan 8.250 nan 0.000 0.457 159 N N -0.627 117.847 118.700 -0.377 0.000 2.227 159 N HA 0.107 4.846 4.740 -0.000 0.000 0.196 159 N C 0.289 175.681 175.510 -0.197 0.000 1.142 159 N CA 0.422 53.248 53.050 -0.373 0.000 0.887 159 N CB 1.292 39.329 38.487 -0.750 0.000 1.022 159 N HN 0.192 nan 8.380 nan 0.000 0.500 163 Q N 1.076 120.887 119.800 0.019 0.000 2.304 163 Q HA 0.312 4.652 4.340 -0.000 0.000 0.301 163 Q C 1.060 177.056 176.000 -0.007 0.000 1.063 163 Q CA 1.937 57.741 55.803 0.003 0.000 0.947 163 Q CB -0.132 28.604 28.738 -0.004 0.000 1.201 163 Q HN 0.865 nan 8.270 nan 0.000 0.389 164 G N 2.104 110.896 108.800 -0.014 0.000 2.199 164 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.254 164 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.254 164 G C -0.255 174.634 174.900 -0.017 0.000 0.982 164 G CA 0.073 45.158 45.100 -0.025 0.000 0.632 164 G HN 0.610 nan 8.290 nan 0.000 0.529 165 V N 1.313 121.225 119.914 -0.003 0.000 2.417 165 V HA 0.485 4.605 4.120 -0.000 0.000 0.291 165 V C 0.516 176.618 176.094 0.014 0.000 1.024 165 V CA -0.203 62.099 62.300 0.004 0.000 0.861 165 V CB 1.748 33.578 31.823 0.012 0.000 0.985 165 V HN 0.175 nan 8.190 nan 0.000 0.436 166 D N 2.486 122.895 120.400 0.016 0.000 2.323 166 D HA 0.146 4.785 4.640 -0.000 0.000 0.218 166 D C 0.160 176.500 176.300 0.067 0.000 0.973 166 D CA 1.055 55.074 54.000 0.031 0.000 0.890 166 D CB 1.227 42.032 40.800 0.007 0.000 1.011 166 D HN 0.345 nan 8.370 nan 0.000 0.499 167 V N 1.373 121.335 119.914 0.081 0.000 2.808 167 V HA 0.368 4.488 4.120 -0.000 0.000 0.308 167 V C -0.561 175.555 176.094 0.037 0.000 1.099 167 V CA -0.735 61.618 62.300 0.090 0.000 0.920 167 V CB 3.008 34.950 31.823 0.200 0.000 1.014 167 V HN -0.101 nan 8.190 nan 0.000 0.425 168 I N 2.819 123.380 120.570 -0.015 0.000 2.355 168 I HA 0.414 4.584 4.170 -0.000 0.000 0.288 168 I C 0.121 176.155 176.117 -0.139 0.000 0.999 168 I CA -0.048 61.215 61.300 -0.060 0.000 1.163 168 I CB 1.813 39.778 38.000 -0.058 0.000 1.316 168 I HN 0.597 nan 8.210 nan 0.000 0.454 169 S N 5.862 121.488 115.700 -0.124 0.000 2.442 169 S HA 0.576 5.046 4.470 -0.000 0.000 0.297 169 S C -0.573 173.907 174.600 -0.201 0.000 1.131 169 S CA -0.515 57.584 58.200 -0.168 0.000 1.092 169 S CB 0.876 64.019 63.200 -0.096 0.000 0.998 169 S HN 0.312 nan 8.310 nan 0.000 0.478 170 V N 6.645 126.387 119.914 -0.287 0.000 2.417 170 V HA 0.496 4.616 4.120 -0.000 0.000 0.291 170 V C -0.226 175.714 176.094 -0.256 0.000 1.024 170 V CA -0.915 61.204 62.300 -0.302 0.000 0.861 170 V CB 1.593 33.215 31.823 -0.335 0.000 0.985 170 V HN 0.820 nan 8.190 nan 0.000 0.436 171 N N 3.959 122.495 118.700 -0.273 0.000 2.407 171 N HA 0.500 5.239 4.740 -0.000 0.000 0.277 171 N C -1.151 174.232 175.510 -0.212 0.000 0.995 171 N CA -0.298 52.663 53.050 -0.149 0.000 0.903 171 N CB 2.038 40.483 38.487 -0.070 0.000 1.218 171 N HN 0.420 nan 8.380 nan 0.000 0.487 172 F N 3.073 123.085 119.950 0.103 0.000 2.384 172 F HA 0.375 4.902 4.527 -0.000 0.000 0.338 172 F C -1.344 174.522 175.800 0.110 0.000 1.103 172 F CA -1.510 56.549 58.000 0.099 0.000 1.157 172 F CB 0.786 39.857 39.000 0.119 0.000 1.167 172 F HN 0.269 nan 8.300 nan 0.000 0.529 173 P HA 0.142 nan 4.420 nan 0.000 0.277 173 P C 0.353 177.803 177.300 0.249 0.000 1.271 173 P CA -0.411 62.823 63.100 0.222 0.000 0.795 173 P CB 1.025 32.800 31.700 0.126 0.000 1.101 174 R N 0.330 120.992 120.500 0.270 0.000 2.096 174 R HA -0.077 4.263 4.340 -0.000 0.000 0.235 174 R C 0.538 176.876 176.300 0.062 0.000 1.127 174 R CA 1.363 57.531 56.100 0.113 0.000 0.968 174 R CB 0.017 30.348 30.300 0.051 0.000 0.861 174 R HN 0.341 nan 8.270 nan 0.000 0.440 175 R N 0.917 121.461 120.500 0.074 0.000 2.343 175 R HA 0.282 4.621 4.340 -0.000 0.000 0.320 175 R C -0.960 175.376 176.300 0.061 0.000 0.956 175 R CA -0.545 55.584 56.100 0.048 0.000 0.836 175 R CB 1.411 31.731 30.300 0.034 0.000 1.151 175 R HN 0.164 nan 8.270 nan 0.000 0.450 176 L N 2.754 124.007 121.223 0.049 0.000 2.321 176 L HA 0.453 4.792 4.340 -0.000 0.000 0.272 176 L C 0.593 177.480 176.870 0.028 0.000 1.050 176 L CA -0.516 54.355 54.840 0.053 0.000 0.893 176 L CB 1.532 43.615 42.059 0.040 0.000 1.272 176 L HN 0.663 nan 8.230 nan 0.000 0.435 177 G N 0.991 109.808 108.800 0.027 0.000 2.537 177 G HA2 0.394 4.354 3.960 -0.000 0.000 0.323 177 G HA3 0.394 4.354 3.960 -0.000 0.000 0.323 177 G C 0.563 175.470 174.900 0.011 0.000 1.207 177 G CA -0.607 44.502 45.100 0.015 0.000 0.976 177 G HN 0.557 nan 8.290 nan 0.000 0.487 178 R N -0.234 120.267 120.500 0.003 0.000 2.226 178 R HA -0.134 4.206 4.340 -0.000 0.000 0.246 178 R C 2.219 178.520 176.300 0.001 0.000 1.161 178 R CA 1.448 57.547 56.100 -0.002 0.000 0.997 178 R CB -0.022 30.274 30.300 -0.006 0.000 0.870 178 R HN 0.516 nan 8.270 nan 0.000 0.465 179 G N 0.065 108.868 108.800 0.006 0.000 3.042 179 G HA2 0.086 4.046 3.960 -0.000 0.000 0.212 179 G HA3 0.086 4.046 3.960 -0.000 0.000 0.212 179 G C 0.358 175.264 174.900 0.009 0.000 1.166 179 G CA -0.305 44.798 45.100 0.006 0.000 0.767 179 G HN -0.015 nan 8.290 nan 0.000 0.546 180 V N 1.821 121.745 119.914 0.017 0.000 2.655 180 V HA 0.333 4.453 4.120 -0.000 0.000 0.300 180 V C 0.215 176.320 176.094 0.019 0.000 1.044 180 V CA -0.036 62.279 62.300 0.025 0.000 1.095 180 V CB 0.814 32.667 31.823 0.050 0.000 0.952 180 V HN 0.215 nan 8.190 nan 0.000 0.485 181 R N 2.405 122.912 120.500 0.011 0.000 2.888 181 R HA 0.812 5.152 4.340 -0.000 0.000 0.264 181 R C -0.444 175.850 176.300 -0.010 0.000 1.045 181 R CA -0.718 55.382 56.100 -0.001 0.000 0.962 181 R CB 2.077 32.373 30.300 -0.006 0.000 1.210 181 R HN 0.727 nan 8.270 nan 0.000 0.479 182 A N 1.010 123.815 122.820 -0.025 0.000 2.295 182 A HA 0.596 4.916 4.320 -0.000 0.000 0.318 182 A C -0.556 177.004 177.584 -0.040 0.000 1.134 182 A CA -0.379 51.632 52.037 -0.045 0.000 0.827 182 A CB 0.833 19.797 19.000 -0.060 0.000 1.136 182 A HN 0.550 nan 8.150 nan 0.000 0.493 183 K N 1.726 122.099 120.400 -0.047 0.000 2.482 183 K HA 0.480 4.800 4.320 -0.000 0.000 0.251 183 K C -1.702 174.870 176.600 -0.047 0.000 0.936 183 K CA -0.709 55.556 56.287 -0.036 0.000 0.791 183 K CB 1.490 33.979 32.500 -0.018 0.000 1.213 183 K HN 0.590 nan 8.250 nan 0.000 0.428 184 L N 5.011 126.207 121.223 -0.045 0.000 2.418 184 L HA 0.403 4.743 4.340 -0.000 0.000 0.274 184 L C -1.032 175.815 176.870 -0.039 0.000 1.135 184 L CA 0.360 55.171 54.840 -0.048 0.000 0.870 184 L CB 1.088 43.119 42.059 -0.046 0.000 1.154 184 L HN 0.442 nan 8.230 nan 0.000 0.462 185 V N 5.658 125.547 119.914 -0.041 0.000 3.077 185 V HA 0.438 4.557 4.120 -0.000 0.000 0.299 185 V C -0.774 175.299 176.094 -0.034 0.000 1.276 185 V CA -0.874 61.406 62.300 -0.033 0.000 0.993 185 V CB 2.287 34.095 31.823 -0.025 0.000 1.076 185 V HN 0.916 nan 8.190 nan 0.000 0.434 186 K N 4.593 124.974 120.400 -0.031 0.000 2.120 186 K HA 0.797 5.117 4.320 -0.000 0.000 0.245 186 K C -0.090 176.494 176.600 -0.027 0.000 1.024 186 K CA 0.062 56.333 56.287 -0.027 0.000 0.906 186 K CB 1.250 33.735 32.500 -0.026 0.000 1.051 186 K HN 1.008 nan 8.250 nan 0.000 0.491 187 A N 0.892 123.700 122.820 -0.021 0.000 2.331 187 A HA 0.517 4.837 4.320 -0.000 0.000 0.283 187 A C 0.043 177.614 177.584 -0.023 0.000 1.142 187 A CA -0.469 51.555 52.037 -0.022 0.000 0.812 187 A CB 0.437 19.432 19.000 -0.009 0.000 1.074 187 A HN 0.884 nan 8.150 nan 0.000 0.497 188 A N 2.023 124.825 122.820 -0.030 0.000 2.327 188 A HA 0.370 4.690 4.320 -0.000 0.000 0.255 188 A C 1.159 178.729 177.584 -0.023 0.000 1.099 188 A CA 0.110 52.129 52.037 -0.029 0.000 0.801 188 A CB 0.180 19.159 19.000 -0.036 0.000 1.062 188 A HN 0.899 nan 8.150 nan 0.000 0.496 189 K N -0.791 119.599 120.400 -0.017 0.000 2.062 189 K HA 0.115 4.435 4.320 -0.000 0.000 0.205 189 K C -0.171 176.425 176.600 -0.007 0.000 1.051 189 K CA 0.922 57.205 56.287 -0.006 0.000 0.941 189 K CB -0.211 32.290 32.500 0.002 0.000 0.719 189 K HN 0.585 nan 8.250 nan 0.000 0.440 190 L N -0.123 121.090 121.223 -0.016 0.000 2.370 190 L HA 0.374 4.714 4.340 -0.000 0.000 0.266 190 L C 0.654 177.475 176.870 -0.081 0.000 1.002 190 L CA -0.699 54.129 54.840 -0.020 0.000 0.818 190 L CB 2.001 44.071 42.059 0.018 0.000 1.325 190 L HN -0.136 nan 8.230 nan 0.000 0.418 191 R N 1.053 121.455 120.500 -0.163 0.000 2.140 191 R HA 0.181 4.520 4.340 -0.000 0.000 0.200 191 R C -0.587 175.462 176.300 -0.419 0.000 1.069 191 R CA 0.800 56.665 56.100 -0.393 0.000 1.088 191 R CB 0.225 30.123 30.300 -0.671 0.000 1.012 191 R HN 0.451 nan 8.270 nan 0.000 0.500 192 Y N 0.380 120.715 120.300 0.058 0.000 2.409 192 Y HA 0.673 5.223 4.550 -0.000 0.000 0.339 192 Y C 0.309 176.291 175.900 0.137 0.000 1.033 192 Y CA -1.333 56.839 58.100 0.119 0.000 1.094 192 Y CB 1.550 40.130 38.460 0.200 0.000 1.210 192 Y HN 0.160 nan 8.280 nan 0.000 0.456 193 A N 2.166 125.150 122.820 0.274 0.000 2.406 193 A HA 0.109 4.428 4.320 -0.000 0.000 0.243 193 A C 1.242 178.943 177.584 0.195 0.000 1.082 193 A CA -0.170 51.975 52.037 0.180 0.000 0.786 193 A CB 0.267 19.345 19.000 0.129 0.000 1.029 193 A HN 0.969 nan 8.150 nan 0.000 0.495 194 Q N 0.556 120.434 119.800 0.131 0.000 2.369 194 Q HA -0.107 4.233 4.340 -0.000 0.000 0.206 194 Q C 0.857 176.884 176.000 0.045 0.000 0.963 194 Q CA 0.882 56.745 55.803 0.101 0.000 0.894 194 Q CB -0.270 28.510 28.738 0.071 0.000 0.965 194 Q HN 0.794 nan 8.270 nan 0.000 0.475 195 Q N 1.360 121.192 119.800 0.053 0.000 2.368 195 Q HA 0.003 4.343 4.340 -0.000 0.000 0.331 195 Q C -1.254 174.748 176.000 0.004 0.000 1.086 195 Q CA 0.175 55.997 55.803 0.032 0.000 1.031 195 Q CB 0.635 29.401 28.738 0.047 0.000 1.125 195 Q HN 0.205 nan 8.270 nan 0.000 0.389 196 V N 5.228 125.144 119.914 0.004 0.000 2.495 196 V HA 0.344 4.464 4.120 -0.000 0.000 0.298 196 V C -0.443 175.691 176.094 0.067 0.000 1.031 196 V CA -0.770 61.537 62.300 0.012 0.000 0.871 196 V CB 2.020 33.836 31.823 -0.011 0.000 0.988 196 V HN 0.627 nan 8.190 nan 0.000 0.432 197 V N 4.444 124.423 119.914 0.108 0.000 2.370 197 V HA 0.375 4.495 4.120 -0.000 0.000 0.279 197 V C 0.131 176.261 176.094 0.061 0.000 1.029 197 V CA -0.447 61.913 62.300 0.099 0.000 0.870 197 V CB 1.470 33.374 31.823 0.135 0.000 0.984 197 V HN 0.942 nan 8.190 nan 0.000 0.451 198 E N 5.667 125.860 120.200 -0.011 0.000 2.216 198 E HA 0.625 4.975 4.350 -0.000 0.000 0.279 198 E C -0.534 175.864 176.600 -0.337 0.000 0.997 198 E CA -0.624 55.659 56.400 -0.195 0.000 0.817 198 E CB 1.188 30.857 29.700 -0.051 0.000 1.096 198 E HN 0.618 nan 8.360 nan 0.000 0.393 199 R N 1.778 121.872 120.500 -0.677 0.000 2.869 199 R HA 0.576 4.916 4.340 -0.000 0.000 0.263 199 R C -1.385 174.540 176.300 -0.626 0.000 1.066 199 R CA -0.986 54.703 56.100 -0.686 0.000 0.960 199 R CB 2.186 31.904 30.300 -0.971 0.000 1.221 199 R HN 0.289 nan 8.270 nan 0.000 0.474 200 V N 1.977 121.745 119.914 -0.245 0.000 2.487 200 V HA 0.158 4.278 4.120 -0.000 0.000 0.298 200 V C -0.508 175.720 176.094 0.223 0.000 1.028 200 V CA -0.928 61.362 62.300 -0.016 0.000 0.860 200 V CB 1.556 33.363 31.823 -0.026 0.000 0.991 200 V HN 0.842 nan 8.190 nan 0.000 0.427 201 D N 5.484 126.058 120.400 0.290 0.000 2.398 201 D HA 0.235 4.875 4.640 -0.000 0.000 0.247 201 D C -1.903 174.440 176.300 0.071 0.000 1.227 201 D CA -1.988 52.113 54.000 0.169 0.000 0.980 201 D CB 0.389 41.161 40.800 -0.046 0.000 1.106 201 D HN 0.218 nan 8.370 nan 0.000 0.493 202 P HA -0.085 nan 4.420 nan 0.000 0.221 202 P C 0.870 178.175 177.300 0.008 0.000 1.145 202 P CA 1.095 64.206 63.100 0.017 0.000 0.795 202 P CB 0.151 31.853 31.700 0.003 0.000 0.775 203 R N -1.813 118.687 120.500 0.001 0.000 2.317 203 R HA 0.261 4.601 4.340 -0.000 0.000 0.208 203 R C 1.209 177.512 176.300 0.004 0.000 0.914 203 R CA 0.777 56.876 56.100 -0.002 0.000 1.060 203 R CB -0.337 29.956 30.300 -0.012 0.000 1.015 203 R HN 0.184 nan 8.270 nan 0.000 0.498 204 G N 0.906 109.714 108.800 0.013 0.000 2.157 204 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.248 204 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.248 204 G C 0.133 175.039 174.900 0.010 0.000 0.979 204 G CA 0.023 45.130 45.100 0.011 0.000 0.650 204 G HN 0.145 nan 8.290 nan 0.000 0.529 205 V N 0.899 120.822 119.914 0.015 0.000 2.439 205 V HA 0.601 4.721 4.120 -0.000 0.000 0.282 205 V C 1.107 177.213 176.094 0.020 0.000 1.039 205 V CA -0.949 61.358 62.300 0.012 0.000 0.913 205 V CB 1.436 33.262 31.823 0.006 0.000 0.983 205 V HN 0.370 nan 8.190 nan 0.000 0.460 206 R N 3.247 123.725 120.500 -0.036 0.000 2.679 206 R HA 0.356 4.696 4.340 -0.000 0.000 0.268 206 R C -0.640 175.518 176.300 -0.236 0.000 1.044 206 R CA 0.296 56.279 56.100 -0.195 0.000 1.105 206 R CB 0.223 30.372 30.300 -0.252 0.000 0.989 206 R HN 0.761 nan 8.270 nan 0.000 0.447 207 Y N -0.794 119.106 120.300 -0.666 0.000 2.615 207 Y HA 0.634 5.184 4.550 -0.000 0.000 0.341 207 Y C -1.566 173.741 175.900 -0.987 0.000 1.089 207 Y CA -1.612 56.095 58.100 -0.655 0.000 1.049 207 Y CB 1.159 39.360 38.460 -0.431 0.000 1.296 207 Y HN 0.444 nan 8.280 nan 0.000 0.470 208 Y N 0.150 120.341 120.300 -0.182 0.000 2.373 208 Y HA 0.405 4.955 4.550 -0.000 0.000 0.336 208 Y C -1.500 174.248 175.900 -0.254 0.000 0.979 208 Y CA -1.373 56.589 58.100 -0.229 0.000 1.080 208 Y CB 1.430 39.809 38.460 -0.136 0.000 1.190 208 Y HN 0.689 nan 8.280 nan 0.000 0.446 209 W N 4.782 126.108 121.300 0.043 0.000 2.331 209 W HA 0.607 5.267 4.660 -0.000 0.000 0.306 209 W C -1.000 175.471 176.519 -0.080 0.000 1.162 209 W CA -0.473 56.880 57.345 0.012 0.000 1.232 209 W CB 0.786 30.247 29.460 0.002 0.000 1.235 209 W HN 0.246 nan 8.180 nan 0.000 0.479 210 L N 3.641 124.899 121.223 0.058 0.000 2.358 210 L HA 0.387 4.727 4.340 -0.000 0.000 0.268 210 L C -0.211 176.439 176.870 -0.367 0.000 1.032 210 L CA -1.165 53.425 54.840 -0.417 0.000 0.805 210 L CB 0.171 41.601 42.059 -1.048 0.000 1.253 210 L HN 0.489 nan 8.230 nan 0.000 0.452 211 Y N -0.801 119.509 120.300 0.016 0.000 4.079 211 Y HA -0.234 4.316 4.550 -0.000 0.000 0.223 211 Y C 1.570 177.395 175.900 -0.125 0.000 1.155 211 Y CA 0.668 58.698 58.100 -0.117 0.000 1.805 211 Y CB -2.315 35.885 38.460 -0.433 0.000 1.571 211 Y HN 0.697 nan 8.280 nan 0.000 0.654 212 G N -0.282 108.553 108.800 0.058 0.000 2.572 212 G HA2 -0.057 3.902 3.960 -0.000 0.000 0.216 212 G HA3 -0.057 3.902 3.960 -0.000 0.000 0.216 212 G C 0.787 175.735 174.900 0.080 0.000 1.133 212 G CA 0.378 45.498 45.100 0.033 0.000 0.791 212 G HN 0.363 nan 8.290 nan 0.000 0.538 213 R N 0.910 121.493 120.500 0.138 0.000 2.437 213 R HA 0.306 4.646 4.340 -0.000 0.000 0.310 213 R C -1.353 175.091 176.300 0.239 0.000 0.955 213 R CA -0.722 55.468 56.100 0.150 0.000 0.851 213 R CB 0.953 31.316 30.300 0.104 0.000 1.161 213 R HN -0.073 nan 8.270 nan 0.000 0.446 214 D N 4.230 124.751 120.400 0.202 0.000 2.350 214 D HA 0.095 4.735 4.640 -0.000 0.000 0.249 214 D C 0.089 176.440 176.300 0.084 0.000 1.119 214 D CA 0.030 54.124 54.000 0.158 0.000 0.886 214 D CB 1.168 42.021 40.800 0.088 0.000 1.195 214 D HN 0.417 nan 8.370 nan 0.000 0.437 215 L N 1.580 122.828 121.223 0.042 0.000 2.380 215 L HA 0.232 4.572 4.340 -0.000 0.000 0.273 215 L C 0.617 177.494 176.870 0.012 0.000 1.138 215 L CA -0.588 54.271 54.840 0.031 0.000 0.832 215 L CB 0.877 42.946 42.059 0.017 0.000 1.124 215 L HN 0.391 nan 8.230 nan 0.000 0.454 216 A N 7.019 129.854 122.820 0.025 0.000 2.492 216 A HA 0.364 4.684 4.320 -0.000 0.000 0.254 216 A C -2.013 175.595 177.584 0.040 0.000 1.091 216 A CA -0.927 51.128 52.037 0.030 0.000 0.768 216 A CB -0.495 18.528 19.000 0.038 0.000 1.028 216 A HN 0.512 nan 8.150 nan 0.000 0.498 217 P HA 0.271 nan 4.420 nan 0.000 0.276 217 P C -0.512 176.869 177.300 0.134 0.000 1.244 217 P CA -0.313 62.843 63.100 0.092 0.000 0.801 217 P CB 0.977 32.748 31.700 0.119 0.000 1.006 218 E N 1.570 121.785 120.200 0.025 0.000 2.283 218 E HA 0.322 4.671 4.350 -0.000 0.000 0.271 218 E C -2.135 174.255 176.600 -0.351 0.000 1.031 218 E CA -1.973 54.362 56.400 -0.109 0.000 0.868 218 E CB 0.221 29.862 29.700 -0.099 0.000 1.094 218 E HN 0.372 nan 8.360 nan 0.000 0.401 219 P HA -0.059 nan 4.420 nan 0.000 0.270 219 P C -0.678 176.332 177.300 -0.483 0.000 1.223 219 P CA 0.354 62.744 63.100 -1.184 0.000 0.785 219 P CB 0.405 31.633 31.700 -0.788 0.000 0.923 220 E N -2.308 117.702 120.200 -0.316 0.000 2.868 220 E HA -0.149 4.201 4.350 -0.000 0.000 0.278 220 E C -0.060 176.494 176.600 -0.077 0.000 1.009 220 E CA 1.282 57.603 56.400 -0.130 0.000 0.856 220 E CB -2.510 27.117 29.700 -0.123 0.000 1.428 220 E HN 0.693 nan 8.360 nan 0.000 0.423 221 T N -2.735 111.794 114.554 -0.042 0.000 2.916 221 T HA 0.443 4.793 4.350 -0.000 0.000 0.292 221 T C 1.050 175.760 174.700 0.017 0.000 1.055 221 T CA -0.261 61.829 62.100 -0.016 0.000 1.009 221 T CB 2.142 70.998 68.868 -0.021 0.000 1.118 221 T HN -0.153 nan 8.240 nan 0.000 0.497 222 D N 1.525 121.916 120.400 -0.015 0.000 2.133 222 D HA -0.173 4.467 4.640 -0.000 0.000 0.195 222 D C 1.969 178.242 176.300 -0.045 0.000 0.997 222 D CA 1.283 55.262 54.000 -0.034 0.000 0.840 222 D CB -1.112 39.656 40.800 -0.053 0.000 0.947 222 D HN 0.339 nan 8.370 nan 0.000 0.452 223 V N -0.087 119.797 119.914 -0.050 0.000 2.287 223 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 223 V C 2.426 178.486 176.094 -0.057 0.000 1.053 223 V CA 1.793 64.037 62.300 -0.093 0.000 1.027 223 V CB -0.984 30.781 31.823 -0.096 0.000 0.646 223 V HN 0.160 nan 8.190 nan 0.000 0.447 224 Y N 0.441 120.677 120.300 -0.107 0.000 2.181 224 Y HA -0.213 4.337 4.550 -0.000 0.000 0.288 224 Y C 2.435 178.286 175.900 -0.081 0.000 1.146 224 Y CA 1.861 59.910 58.100 -0.085 0.000 1.164 224 Y CB -0.182 38.240 38.460 -0.062 0.000 0.982 224 Y HN 0.021 nan 8.280 nan 0.000 0.515 225 V N -1.130 118.841 119.914 0.094 0.000 2.343 225 V HA -0.294 3.826 4.120 -0.000 0.000 0.247 225 V C 2.188 178.235 176.094 -0.079 0.000 1.051 225 V CA 1.750 64.061 62.300 0.018 0.000 1.036 225 V CB -0.598 31.239 31.823 0.024 0.000 0.654 225 V HN 0.330 nan 8.190 nan 0.000 0.451 226 V N -0.874 118.974 119.914 -0.110 0.000 2.302 226 V HA -0.137 3.983 4.120 -0.000 0.000 0.243 226 V C 2.209 178.177 176.094 -0.209 0.000 1.036 226 V CA 1.520 63.733 62.300 -0.145 0.000 1.020 226 V CB -0.368 31.344 31.823 -0.185 0.000 0.657 226 V HN 0.368 nan 8.190 nan 0.000 0.453 227 L N -0.591 120.456 121.223 -0.294 0.000 2.095 227 L HA 0.019 4.359 4.340 -0.000 0.000 0.204 227 L C 2.336 179.070 176.870 -0.226 0.000 1.080 227 L CA 1.718 56.378 54.840 -0.299 0.000 0.759 227 L CB -0.613 41.251 42.059 -0.324 0.000 0.914 227 L HN 0.199 nan 8.230 nan 0.000 0.439 228 K N -0.483 119.709 120.400 -0.347 0.000 2.141 228 K HA 0.106 4.426 4.320 -0.000 0.000 0.202 228 K C 1.841 178.236 176.600 -0.341 0.000 1.045 228 K CA 0.738 56.765 56.287 -0.433 0.000 0.971 228 K CB -0.033 31.935 32.500 -0.887 0.000 0.795 228 K HN 0.326 nan 8.250 nan 0.000 0.459 229 E N 0.157 120.162 120.200 -0.325 0.000 2.371 229 E HA 0.027 4.377 4.350 -0.000 0.000 0.194 229 E C 0.528 177.080 176.600 -0.080 0.000 1.012 229 E CA 0.427 56.734 56.400 -0.156 0.000 0.860 229 E CB 0.123 29.777 29.700 -0.076 0.000 0.811 229 E HN 0.453 nan 8.360 nan 0.000 0.502 230 G N 1.557 110.312 108.800 -0.076 0.000 2.176 230 G HA2 -0.259 3.700 3.960 -0.000 0.000 0.252 230 G HA3 -0.259 3.700 3.960 -0.000 0.000 0.252 230 G C 0.354 175.255 174.900 0.002 0.000 1.024 230 G CA 0.093 45.183 45.100 -0.017 0.000 0.755 230 G HN 0.463 nan 8.290 nan 0.000 0.507 231 G N -1.176 107.614 108.800 -0.015 0.000 2.511 231 G HA2 0.670 4.630 3.960 -0.000 0.000 0.316 231 G HA3 0.670 4.630 3.960 -0.000 0.000 0.316 231 G C -0.080 174.813 174.900 -0.012 0.000 1.210 231 G CA -1.152 43.945 45.100 -0.005 0.000 0.969 231 G HN 0.557 nan 8.290 nan 0.000 0.492 232 I N 1.295 121.849 120.570 -0.028 0.000 2.304 232 I HA 0.401 4.571 4.170 -0.000 0.000 0.291 232 I C 0.721 176.766 176.117 -0.120 0.000 1.018 232 I CA -0.306 60.935 61.300 -0.099 0.000 1.260 232 I CB 1.486 39.411 38.000 -0.124 0.000 1.390 232 I HN 0.454 nan 8.210 nan 0.000 0.475 233 A N 8.174 130.911 122.820 -0.138 0.000 2.301 233 A HA 0.699 5.019 4.320 -0.000 0.000 0.298 233 A C -0.410 177.086 177.584 -0.145 0.000 1.185 233 A CA -0.403 51.566 52.037 -0.113 0.000 0.830 233 A CB 0.390 19.337 19.000 -0.090 0.000 1.112 233 A HN 0.546 nan 8.150 nan 0.000 0.508 234 I N 2.803 123.305 120.570 -0.114 0.000 2.382 234 I HA 0.333 4.503 4.170 -0.000 0.000 0.285 234 I C -0.286 175.780 176.117 -0.085 0.000 1.007 234 I CA 0.018 61.248 61.300 -0.115 0.000 1.142 234 I CB 0.870 38.809 38.000 -0.102 0.000 1.289 234 I HN 0.514 nan 8.210 nan 0.000 0.453 235 T N 7.982 122.487 114.554 -0.082 0.000 2.815 235 T HA 0.405 4.755 4.350 -0.000 0.000 0.289 235 T C -2.591 172.085 174.700 -0.039 0.000 1.000 235 T CA -1.307 60.761 62.100 -0.054 0.000 0.958 235 T CB 2.008 70.849 68.868 -0.045 0.000 0.944 235 T HN 0.344 nan 8.240 nan 0.000 0.442 236 P HA 0.458 nan 4.420 nan 0.000 0.293 236 P C -1.015 176.287 177.300 0.002 0.000 1.300 236 P CA -0.523 62.569 63.100 -0.014 0.000 0.792 236 P CB 0.967 32.657 31.700 -0.018 0.000 0.925 237 L N 2.298 123.536 121.223 0.024 0.000 2.342 237 L HA 0.614 4.954 4.340 -0.000 0.000 0.271 237 L C 0.842 177.716 176.870 0.008 0.000 1.008 237 L CA -0.595 54.266 54.840 0.036 0.000 0.818 237 L CB 2.277 44.407 42.059 0.118 0.000 1.296 237 L HN 0.304 nan 8.230 nan 0.000 0.427 238 T N 1.699 116.234 114.554 -0.031 0.000 2.856 238 T HA 0.521 4.871 4.350 -0.000 0.000 0.283 238 T C 0.330 174.953 174.700 -0.129 0.000 1.008 238 T CA -0.495 61.569 62.100 -0.060 0.000 0.997 238 T CB 1.023 69.860 68.868 -0.051 0.000 0.992 238 T HN 0.519 nan 8.240 nan 0.000 0.454 239 L N 3.558 124.685 121.223 -0.159 0.000 2.700 239 L HA 0.341 4.681 4.340 -0.000 0.000 0.234 239 L C 1.012 177.793 176.870 -0.150 0.000 1.156 239 L CA -0.247 54.447 54.840 -0.244 0.000 0.946 239 L CB -0.098 41.788 42.059 -0.287 0.000 1.216 239 L HN 0.546 nan 8.230 nan 0.000 0.493 240 N N 1.145 119.784 118.700 -0.100 0.000 2.466 240 N HA 0.028 4.767 4.740 -0.000 0.000 0.263 240 N C 0.621 176.091 175.510 -0.066 0.000 1.178 240 N CA -0.049 52.959 53.050 -0.070 0.000 0.983 240 N CB 0.733 39.188 38.487 -0.052 0.000 1.331 240 N HN 0.051 nan 8.380 nan 0.000 0.500 241 L N 1.767 122.948 121.223 -0.069 0.000 2.610 241 L HA 0.135 4.475 4.340 -0.000 0.000 0.232 241 L C 0.368 177.217 176.870 -0.035 0.000 1.149 241 L CA 0.274 55.081 54.840 -0.056 0.000 0.872 241 L CB -0.817 41.206 42.059 -0.060 0.000 0.992 241 L HN 0.415 nan 8.230 nan 0.000 0.447 242 N N 0.324 119.006 118.700 -0.030 0.000 2.438 242 N HA 0.071 4.811 4.740 -0.000 0.000 0.267 242 N C 1.194 176.695 175.510 -0.015 0.000 1.222 242 N CA 0.612 53.650 53.050 -0.019 0.000 0.930 242 N CB 1.511 39.988 38.487 -0.016 0.000 1.083 242 N HN 0.116 nan 8.380 nan 0.000 0.476 243 A N 3.075 125.889 122.820 -0.010 0.000 2.014 243 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 243 A C 2.146 179.729 177.584 -0.001 0.000 1.163 243 A CA 1.289 53.323 52.037 -0.006 0.000 0.652 243 A CB -0.550 18.447 19.000 -0.004 0.000 0.808 243 A HN 0.574 nan 8.150 nan 0.000 0.449 244 V N -0.921 118.993 119.914 -0.001 0.000 2.231 244 V HA -0.234 3.886 4.120 -0.000 0.000 0.250 244 V C 0.382 176.480 176.094 0.007 0.000 1.058 244 V CA 1.709 64.011 62.300 0.003 0.000 1.022 244 V CB -1.380 30.445 31.823 0.002 0.000 0.640 244 V HN 0.453 nan 8.190 nan 0.000 0.445 245 D N 1.406 121.808 120.400 0.004 0.000 2.359 245 D HA 0.447 5.087 4.640 -0.000 0.000 0.273 245 D C 0.877 177.184 176.300 0.012 0.000 1.362 245 D CA 0.942 54.946 54.000 0.007 0.000 1.010 245 D CB 1.235 42.031 40.800 -0.007 0.000 1.090 245 D HN 0.583 nan 8.370 nan 0.000 0.521 246 A N 2.847 125.687 122.820 0.033 0.000 1.973 246 A HA -0.070 4.250 4.320 -0.000 0.000 0.210 246 A C 0.883 178.518 177.584 0.085 0.000 1.200 246 A CA 0.348 52.412 52.037 0.045 0.000 0.707 246 A CB -0.092 18.933 19.000 0.042 0.000 0.862 246 A HN 0.529 nan 8.150 nan 0.000 0.461 247 H N 1.942 121.007 119.070 -0.008 0.000 2.741 247 H HA 0.505 5.060 4.556 -0.000 0.000 0.282 247 H C -0.438 174.886 175.328 -0.007 0.000 1.122 247 H CA -0.685 55.359 56.048 -0.007 0.000 1.293 247 H CB -0.043 29.715 29.762 -0.006 0.000 1.415 247 H HN 0.269 nan 8.280 nan 0.000 0.472 248 R N 4.147 124.485 120.500 -0.270 0.000 2.480 248 R HA 0.291 4.631 4.340 -0.000 0.000 0.306 248 R C -0.636 175.497 176.300 -0.279 0.000 0.958 248 R CA -0.860 55.091 56.100 -0.249 0.000 0.861 248 R CB 1.743 31.977 30.300 -0.110 0.000 1.171 248 R HN 0.618 nan 8.270 nan 0.000 0.445 249 E N 2.071 122.114 120.200 -0.261 0.000 2.257 249 E HA 0.197 4.546 4.350 -0.000 0.000 0.278 249 E C -0.618 175.927 176.600 -0.091 0.000 1.049 249 E CA -0.191 56.104 56.400 -0.174 0.000 0.876 249 E CB 1.474 31.096 29.700 -0.131 0.000 1.035 249 E HN 0.201 nan 8.360 nan 0.000 0.419 250 V N 3.786 123.662 119.914 -0.064 0.000 2.588 250 V HA 0.128 4.248 4.120 -0.000 0.000 0.304 250 V C 0.047 176.131 176.094 -0.017 0.000 1.042 250 V CA -0.899 61.380 62.300 -0.035 0.000 0.877 250 V CB 1.958 33.763 31.823 -0.030 0.000 0.996 250 V HN 0.672 nan 8.190 nan 0.000 0.425 254 S N 0.640 116.365 115.700 0.043 0.000 2.368 254 S HA -0.012 4.458 4.470 -0.000 0.000 0.225 254 S C 2.129 176.727 174.600 -0.004 0.000 1.030 254 S CA 0.892 59.147 58.200 0.093 0.000 0.999 254 S CB -0.212 63.070 63.200 0.137 0.000 0.844 254 S HN 0.191 nan 8.310 nan 0.000 0.459 255 L N 1.279 122.487 121.223 -0.024 0.000 2.046 255 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 255 L C 2.344 179.143 176.870 -0.118 0.000 1.077 255 L CA 1.661 56.453 54.840 -0.080 0.000 0.747 255 L CB -0.734 41.298 42.059 -0.046 0.000 0.896 255 L HN 0.420 nan 8.230 nan 0.000 0.432 256 N N -0.914 117.744 118.700 -0.070 0.000 2.120 256 N HA -0.094 4.646 4.740 -0.000 0.000 0.188 256 N C 0.792 176.256 175.510 -0.078 0.000 1.024 256 N CA 0.411 53.424 53.050 -0.060 0.000 0.852 256 N CB 0.077 38.548 38.487 -0.027 0.000 1.003 256 N HN 0.233 nan 8.380 nan 0.000 0.424 260 E N 0.867 121.049 120.200 -0.029 0.000 2.110 260 E HA -0.227 4.123 4.350 -0.000 0.000 0.193 260 E C 1.886 178.517 176.600 0.052 0.000 0.988 260 E CA 2.256 58.662 56.400 0.011 0.000 0.804 260 E CB -0.267 29.449 29.700 0.026 0.000 0.745 260 E HN 0.684 nan 8.360 nan 0.000 0.458 261 Y N 0.480 120.746 120.300 -0.057 0.000 2.200 261 Y HA -0.079 4.471 4.550 -0.000 0.000 0.290 261 Y C 1.917 177.810 175.900 -0.011 0.000 1.137 261 Y CA 1.705 59.798 58.100 -0.011 0.000 1.163 261 Y CB -0.250 38.224 38.460 0.024 0.000 0.988 261 Y HN 0.073 nan 8.280 nan 0.000 0.518 262 I N 0.109 120.602 120.570 -0.128 0.000 2.226 262 I HA -0.333 3.837 4.170 -0.000 0.000 0.245 262 I C 1.871 177.904 176.117 -0.140 0.000 1.100 262 I CA 1.416 62.618 61.300 -0.163 0.000 1.374 262 I CB -0.449 37.510 38.000 -0.068 0.000 1.057 262 I HN 0.228 nan 8.210 nan 0.000 0.413 263 N N 0.969 119.616 118.700 -0.087 0.000 2.270 263 N HA -0.047 4.693 4.740 -0.000 0.000 0.181 263 N C 1.871 177.342 175.510 -0.066 0.000 1.016 263 N CA 1.347 54.360 53.050 -0.061 0.000 0.870 263 N CB -0.211 38.255 38.487 -0.034 0.000 0.979 263 N HN 0.330 nan 8.380 nan 0.000 0.431 264 A N 0.509 123.282 122.820 -0.078 0.000 1.898 264 A HA -0.047 4.273 4.320 -0.000 0.000 0.216 264 A C 2.437 179.953 177.584 -0.112 0.000 1.181 264 A CA 1.512 53.510 52.037 -0.065 0.000 0.620 264 A CB -0.550 18.436 19.000 -0.024 0.000 0.819 264 A HN 0.242 nan 8.150 nan 0.000 0.442 265 S N 0.099 115.671 115.700 -0.212 0.000 2.368 265 S HA -0.068 4.402 4.470 -0.000 0.000 0.224 265 S C 1.802 176.324 174.600 -0.130 0.000 1.029 265 S CA 1.349 59.419 58.200 -0.216 0.000 0.988 265 S CB -0.444 62.557 63.200 -0.332 0.000 0.838 265 S HN 0.498 nan 8.310 nan 0.000 0.462 266 L N 0.977 122.135 121.223 -0.108 0.000 2.093 266 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 266 L C 2.737 179.579 176.870 -0.046 0.000 1.085 266 L CA 1.077 55.877 54.840 -0.066 0.000 0.755 266 L CB -0.530 41.502 42.059 -0.046 0.000 0.904 266 L HN 0.342 nan 8.230 nan 0.000 0.435 267 S N -0.005 115.670 115.700 -0.042 0.000 2.355 267 S HA -0.173 4.297 4.470 -0.000 0.000 0.222 267 S C 1.990 176.582 174.600 -0.014 0.000 1.031 267 S CA 1.248 59.436 58.200 -0.020 0.000 0.993 267 S CB 0.039 63.231 63.200 -0.014 0.000 0.859 267 S HN 0.315 nan 8.310 nan 0.000 0.453 268 K N 0.431 120.813 120.400 -0.029 0.000 2.057 268 K HA -0.090 4.230 4.320 -0.000 0.000 0.207 268 K C 2.065 178.648 176.600 -0.027 0.000 1.049 268 K CA 1.370 57.641 56.287 -0.027 0.000 0.931 268 K CB -0.393 32.078 32.500 -0.048 0.000 0.714 268 K HN 0.300 nan 8.250 nan 0.000 0.440 269 L N 1.211 122.407 121.223 -0.043 0.000 2.017 269 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 269 L C 2.227 179.081 176.870 -0.028 0.000 1.073 269 L CA 1.889 56.702 54.840 -0.045 0.000 0.745 269 L CB -0.810 41.213 42.059 -0.061 0.000 0.894 269 L HN 0.131 nan 8.230 nan 0.000 0.432 270 A N -0.414 122.394 122.820 -0.019 0.000 1.908 270 A HA -0.158 4.161 4.320 -0.000 0.000 0.218 270 A C 2.456 180.048 177.584 0.012 0.000 1.181 270 A CA 2.065 54.096 52.037 -0.010 0.000 0.627 270 A CB -1.233 17.764 19.000 -0.005 0.000 0.818 270 A HN 0.611 nan 8.150 nan 0.000 0.445 271 A N -0.278 122.571 122.820 0.048 0.000 1.902 271 A HA 0.170 4.489 4.320 -0.000 0.000 0.217 271 A C 2.511 180.212 177.584 0.194 0.000 1.181 271 A CA 2.117 54.239 52.037 0.143 0.000 0.623 271 A CB -0.993 18.144 19.000 0.229 0.000 0.818 271 A HN 1.055 nan 8.150 nan 0.000 0.443 272 A N -0.739 122.134 122.820 0.089 0.000 1.873 272 A HA 0.011 4.330 4.320 -0.000 0.000 0.215 272 A C 1.940 179.512 177.584 -0.019 0.000 1.186 272 A CA 1.598 53.658 52.037 0.039 0.000 0.616 272 A CB -0.577 18.404 19.000 -0.031 0.000 0.823 272 A HN 0.396 nan 8.150 nan 0.000 0.442 273 L N 0.424 121.609 121.223 -0.064 0.000 2.261 273 L HA -0.121 4.219 4.340 -0.000 0.000 0.216 273 L C 1.416 178.140 176.870 -0.244 0.000 1.114 273 L CA 1.470 56.217 54.840 -0.155 0.000 0.777 273 L CB -0.761 41.236 42.059 -0.105 0.000 0.910 273 L HN 0.468 nan 8.230 nan 0.000 0.440 274 E N -1.322 118.821 120.200 -0.095 0.000 2.301 274 E HA -0.013 4.337 4.350 -0.000 0.000 0.195 274 E C 0.010 176.653 176.600 0.071 0.000 1.171 274 E CA -0.008 56.379 56.400 -0.021 0.000 1.142 274 E CB -0.309 29.397 29.700 0.009 0.000 1.218 274 E HN 0.475 nan 8.360 nan 0.000 0.448 275 H N -1.649 117.447 119.070 0.044 0.000 3.538 275 H HA -0.287 4.269 4.556 -0.000 0.000 0.237 275 H C 0.797 176.182 175.328 0.095 0.000 1.048 275 H CA 1.243 57.322 56.048 0.051 0.000 1.204 275 H CB -1.721 28.056 29.762 0.025 0.000 1.226 275 H HN 0.448 nan 8.280 nan 0.000 0.318 276 H N 0.000 119.106 119.070 0.060 0.000 2.539 276 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 276 H CA 0.000 56.071 56.048 0.038 0.000 1.023 276 H CB 0.000 29.767 29.762 0.009 0.000 1.292 276 H HN 0.000 nan 8.280 nan 0.000 0.496