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 1w0c_1_B DATA FIRST_RESID 5 DATA SEQUENCE TVPVALVTGA AKRLGRSIAE GLHAEGYAVC LHYHRSAAEA NALSATLNAR DATA SEQUENCE RPNSAITVQA DLSNVATAPV SGADGSAPVT LFTRCAELVA ACYTHWGRCD DATA SEQUENCE VLVNNASSFY PTPLLRXXXX XXXXXXGDRE AMETATADLF GSNAIAPYFL DATA SEQUENCE IKAFAHRVAG TPAKHRGTNY SIINMVDAMT NQPLLGYTIY TMAKGALEGL DATA SEQUENCE TRSAALELAP LQIRVNGVGP GLSVLVDDMP PAVWEGHRSK VPLYQRDSSA DATA SEQUENCE AEVSDVVIFL CSSKAKYITG TCVKVDGGYS LTRA 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.614 174.700 -0.143 0.000 1.109 5 T CA 0.000 62.044 62.100 -0.093 0.000 1.349 5 T CB 0.000 68.825 68.868 -0.071 0.000 0.612 6 V N 5.606 125.428 119.914 -0.155 0.000 2.350 6 V HA 0.507 4.626 4.120 -0.001 0.000 0.276 6 V C -2.293 173.635 176.094 -0.277 0.000 1.028 6 V CA -1.713 60.449 62.300 -0.231 0.000 0.860 6 V CB 1.081 32.767 31.823 -0.228 0.000 0.990 6 V HN 0.277 nan 8.190 nan 0.000 0.453 7 P HA 0.288 nan 4.420 nan 0.000 0.275 7 P C -0.786 176.393 177.300 -0.201 0.000 1.227 7 P CA -0.110 62.777 63.100 -0.354 0.000 0.781 7 P CB 1.589 32.875 31.700 -0.690 0.000 0.906 8 V N 2.338 122.233 119.914 -0.032 0.000 2.495 8 V HA 0.637 4.757 4.120 -0.001 0.000 0.298 8 V C 0.232 176.416 176.094 0.150 0.000 1.031 8 V CA -0.692 61.588 62.300 -0.033 0.000 0.871 8 V CB 1.492 33.252 31.823 -0.104 0.000 0.988 8 V HN 0.783 nan 8.190 nan 0.000 0.432 9 A N 4.833 127.709 122.820 0.092 0.000 2.331 9 A HA 0.835 5.155 4.320 -0.001 0.000 0.320 9 A C -1.166 176.472 177.584 0.090 0.000 1.138 9 A CA -0.549 51.511 52.037 0.039 0.000 0.790 9 A CB 1.297 20.195 19.000 -0.171 0.000 1.206 9 A HN 0.772 nan 8.150 nan 0.000 0.470 10 L N 3.657 124.956 121.223 0.126 0.000 2.272 10 L HA 0.655 4.994 4.340 -0.001 0.000 0.289 10 L C -0.950 175.972 176.870 0.086 0.000 1.032 10 L CA -0.122 54.804 54.840 0.143 0.000 0.810 10 L CB 1.349 43.519 42.059 0.186 0.000 1.205 10 L HN 0.375 nan 8.230 nan 0.000 0.422 11 V N 4.163 124.138 119.914 0.102 0.000 2.376 11 V HA 0.426 4.545 4.120 -0.001 0.000 0.287 11 V C 0.307 176.483 176.094 0.137 0.000 1.015 11 V CA -0.502 61.847 62.300 0.080 0.000 0.834 11 V CB 1.532 33.393 31.823 0.064 0.000 1.001 11 V HN 0.881 nan 8.190 nan 0.000 0.428 12 T N 0.805 115.418 114.554 0.100 0.000 2.899 12 T HA 0.498 4.847 4.350 -0.001 0.000 0.295 12 T C 1.115 175.954 174.700 0.233 0.000 1.033 12 T CA 0.354 62.544 62.100 0.151 0.000 1.084 12 T CB 1.295 70.129 68.868 -0.057 0.000 0.979 12 T HN 1.899 nan 8.240 nan 0.000 0.532 13 G N 0.864 109.908 108.800 0.407 0.000 2.366 13 G HA2 -0.046 3.914 3.960 -0.001 0.000 0.299 13 G HA3 -0.046 3.914 3.960 -0.001 0.000 0.299 13 G C 0.768 175.773 174.900 0.175 0.000 1.020 13 G CA 0.096 45.353 45.100 0.261 0.000 1.026 13 G HN 1.496 nan 8.290 nan 0.000 0.512 14 A N -0.777 122.150 122.820 0.179 0.000 2.218 14 A HA 0.618 4.938 4.320 -0.001 0.000 0.209 14 A C 2.548 180.180 177.584 0.081 0.000 1.168 14 A CA 1.423 53.532 52.037 0.120 0.000 0.804 14 A CB -0.203 18.875 19.000 0.130 0.000 0.834 14 A HN 1.755 nan 8.150 nan 0.000 0.482 15 A N 0.338 123.207 122.820 0.081 0.000 1.972 15 A HA 0.077 4.396 4.320 -0.001 0.000 0.219 15 A C 1.226 178.820 177.584 0.017 0.000 1.169 15 A CA 1.530 53.584 52.037 0.029 0.000 0.635 15 A CB -0.139 18.868 19.000 0.012 0.000 0.810 15 A HN 0.658 nan 8.150 nan 0.000 0.446 16 K N -4.064 116.357 120.400 0.034 0.000 2.454 16 K HA 0.573 4.893 4.320 -0.001 0.000 0.279 16 K C 0.094 176.713 176.600 0.031 0.000 1.020 16 K CA -0.756 55.545 56.287 0.024 0.000 0.850 16 K CB 1.018 33.528 32.500 0.018 0.000 1.529 16 K HN 0.036 nan 8.250 nan 0.000 0.390 17 R N -0.510 120.005 120.500 0.025 0.000 3.707 17 R HA -0.296 4.043 4.340 -0.001 0.000 0.504 17 R C 1.748 178.063 176.300 0.024 0.000 0.241 17 R CA 2.029 58.144 56.100 0.024 0.000 1.576 17 R CB -1.874 28.442 30.300 0.028 0.000 0.924 17 R HN 0.583 nan 8.270 nan 0.000 0.597 18 L N -0.166 121.071 121.223 0.024 0.000 2.027 18 L HA -0.084 4.255 4.340 -0.001 0.000 0.206 18 L C 2.645 179.531 176.870 0.026 0.000 1.074 18 L CA 1.719 56.572 54.840 0.021 0.000 0.745 18 L CB -0.855 41.212 42.059 0.014 0.000 0.898 18 L HN 0.831 nan 8.230 nan 0.000 0.433 19 G N 0.036 108.859 108.800 0.038 0.000 2.469 19 G HA2 -0.340 3.620 3.960 -0.001 0.000 0.219 19 G HA3 -0.340 3.620 3.960 -0.001 0.000 0.219 19 G C 1.714 176.639 174.900 0.041 0.000 1.150 19 G CA 1.066 46.194 45.100 0.047 0.000 0.763 19 G HN 0.305 nan 8.290 nan 0.000 0.561 20 R N 0.097 120.617 120.500 0.035 0.000 2.073 20 R HA -0.041 4.299 4.340 -0.001 0.000 0.234 20 R C 2.687 178.998 176.300 0.018 0.000 1.134 20 R CA 1.848 57.962 56.100 0.023 0.000 0.952 20 R CB -0.643 29.666 30.300 0.015 0.000 0.850 20 R HN 0.298 nan 8.270 nan 0.000 0.433 21 S N 0.138 115.849 115.700 0.019 0.000 2.370 21 S HA -0.108 4.361 4.470 -0.001 0.000 0.226 21 S C 1.899 176.511 174.600 0.020 0.000 1.033 21 S CA 1.496 59.708 58.200 0.019 0.000 1.011 21 S CB -0.224 62.987 63.200 0.019 0.000 0.852 21 S HN 0.377 nan 8.310 nan 0.000 0.457 22 I N 1.421 122.000 120.570 0.016 0.000 2.179 22 I HA -0.200 3.970 4.170 -0.001 0.000 0.242 22 I C 2.754 178.872 176.117 0.002 0.000 1.088 22 I CA 1.160 62.463 61.300 0.004 0.000 1.357 22 I CB -0.594 37.405 38.000 -0.002 0.000 1.051 22 I HN 0.344 nan 8.210 nan 0.000 0.409 23 A N 0.575 123.405 122.820 0.017 0.000 1.873 23 A HA -0.274 4.046 4.320 -0.001 0.000 0.218 23 A C 2.217 179.833 177.584 0.053 0.000 1.193 23 A CA 2.079 54.134 52.037 0.030 0.000 0.629 23 A CB -0.745 18.277 19.000 0.037 0.000 0.826 23 A HN 0.468 nan 8.150 nan 0.000 0.447 24 E N -0.894 119.329 120.200 0.038 0.000 2.077 24 E HA -0.117 4.233 4.350 -0.001 0.000 0.193 24 E C 2.175 178.832 176.600 0.095 0.000 0.989 24 E CA 0.831 57.263 56.400 0.053 0.000 0.800 24 E CB -0.411 29.303 29.700 0.025 0.000 0.746 24 E HN 0.619 nan 8.360 nan 0.000 0.452 25 G N 1.132 109.969 108.800 0.062 0.000 2.421 25 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.216 25 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.216 25 G C 1.575 176.517 174.900 0.071 0.000 1.171 25 G CA 0.539 45.675 45.100 0.060 0.000 0.775 25 G HN 0.081 nan 8.290 nan 0.000 0.543 26 L N -0.558 120.687 121.223 0.036 0.000 2.046 26 L HA -0.095 4.244 4.340 -0.001 0.000 0.208 26 L C 2.681 179.661 176.870 0.184 0.000 1.077 26 L CA 1.274 56.120 54.840 0.009 0.000 0.747 26 L CB -0.515 41.410 42.059 -0.222 0.000 0.896 26 L HN 0.310 nan 8.230 nan 0.000 0.432 27 H N 0.371 119.481 119.070 0.067 0.000 2.387 27 H HA -0.163 4.393 4.556 -0.001 0.000 0.299 27 H C 2.071 177.436 175.328 0.061 0.000 1.090 27 H CA 1.572 57.660 56.048 0.066 0.000 1.332 27 H CB 0.346 30.129 29.762 0.036 0.000 1.386 27 H HN 0.342 nan 8.280 nan 0.000 0.516 28 A N 0.966 123.879 122.820 0.154 0.000 2.019 28 A HA -0.110 4.210 4.320 -0.001 0.000 0.219 28 A C 2.035 179.640 177.584 0.035 0.000 1.164 28 A CA 1.323 53.412 52.037 0.086 0.000 0.644 28 A CB -0.102 18.956 19.000 0.096 0.000 0.805 28 A HN 0.395 nan 8.150 nan 0.000 0.449 29 E N -1.347 118.898 120.200 0.074 0.000 2.489 29 E HA 0.205 4.555 4.350 -0.001 0.000 0.193 29 E C 1.156 177.737 176.600 -0.032 0.000 1.057 29 E CA 0.675 57.116 56.400 0.068 0.000 0.866 29 E CB 0.033 29.840 29.700 0.178 0.000 0.916 29 E HN 0.783 nan 8.360 nan 0.000 0.500 30 G N 0.737 109.479 108.800 -0.097 0.000 2.179 30 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.220 30 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.220 30 G C -0.126 174.599 174.900 -0.291 0.000 0.990 30 G CA -0.388 44.574 45.100 -0.230 0.000 0.646 30 G HN 0.208 nan 8.290 nan 0.000 0.517 31 Y N 1.340 121.511 120.300 -0.215 0.000 2.411 31 Y HA 0.497 5.046 4.550 -0.001 0.000 0.333 31 Y C 1.080 176.810 175.900 -0.284 0.000 1.186 31 Y CA 0.481 58.451 58.100 -0.217 0.000 1.381 31 Y CB 1.017 39.397 38.460 -0.134 0.000 1.273 31 Y HN 0.442 nan 8.280 nan 0.000 0.546 32 A N 3.052 125.707 122.820 -0.275 0.000 2.363 32 A HA 0.585 4.905 4.320 -0.001 0.000 0.270 32 A C -0.912 176.435 177.584 -0.395 0.000 1.121 32 A CA -0.531 51.181 52.037 -0.541 0.000 0.800 32 A CB 0.183 18.359 19.000 -1.373 0.000 1.052 32 A HN 0.527 nan 8.150 nan 0.000 0.493 33 V N 2.259 122.080 119.914 -0.155 0.000 2.444 33 V HA 0.254 4.374 4.120 -0.001 0.000 0.294 33 V C -0.127 176.106 176.094 0.231 0.000 1.022 33 V CA -0.704 61.627 62.300 0.052 0.000 0.850 33 V CB 1.258 33.149 31.823 0.114 0.000 0.992 33 V HN 1.004 nan 8.190 nan 0.000 0.426 34 C N 7.731 127.201 119.300 0.283 0.000 2.256 34 C HA 0.551 5.010 4.460 -0.001 0.000 0.333 34 C C 0.212 175.337 174.990 0.225 0.000 1.183 34 C CA -0.662 58.554 59.018 0.330 0.000 1.692 34 C CB -1.561 26.390 27.740 0.351 0.000 2.274 34 C HN 0.785 nan 8.230 nan 0.000 0.509 35 L N 7.849 129.194 121.223 0.203 0.000 2.278 35 L HA 0.350 4.690 4.340 -0.001 0.000 0.287 35 L C 0.897 177.914 176.870 0.244 0.000 1.072 35 L CA 0.072 55.024 54.840 0.187 0.000 0.819 35 L CB 0.017 42.157 42.059 0.136 0.000 1.176 35 L HN 0.699 nan 8.230 nan 0.000 0.435 36 H N 4.649 123.817 119.070 0.163 0.000 2.482 36 H HA 0.416 4.972 4.556 -0.001 0.000 0.344 36 H C -1.326 174.148 175.328 0.244 0.000 1.151 36 H CA -0.326 55.812 56.048 0.152 0.000 1.300 36 H CB 1.536 31.348 29.762 0.083 0.000 1.494 36 H HN 0.601 nan 8.280 nan 0.000 0.542 37 Y N 1.397 121.144 120.300 -0.923 0.000 2.670 37 Y HA 0.250 4.800 4.550 -0.001 0.000 0.334 37 Y C -0.029 175.562 175.900 -0.515 0.000 1.185 37 Y CA -0.867 56.921 58.100 -0.520 0.000 1.053 37 Y CB 1.129 39.479 38.460 -0.183 0.000 1.298 37 Y HN 0.707 nan 8.280 nan 0.000 0.459 38 H N 0.505 119.491 119.070 -0.141 0.000 2.249 38 H HA 0.434 4.990 4.556 -0.001 0.000 0.261 38 H C 0.864 176.257 175.328 0.108 0.000 0.976 38 H CA 0.072 56.069 56.048 -0.085 0.000 1.322 38 H CB 0.749 30.550 29.762 0.065 0.000 1.418 38 H HN 0.763 nan 8.280 nan 0.000 0.561 39 R N 0.257 120.765 120.500 0.012 0.000 2.254 39 R HA 0.202 4.542 4.340 -0.001 0.000 0.193 39 R C 0.413 176.746 176.300 0.055 0.000 0.929 39 R CA 0.193 56.242 56.100 -0.085 0.000 1.038 39 R CB 0.702 30.900 30.300 -0.171 0.000 1.009 39 R HN 0.016 nan 8.270 nan 0.000 0.512 40 S N 1.508 117.273 115.700 0.109 0.000 3.812 40 S HA 0.216 4.685 4.470 -0.001 0.000 0.195 40 S C 0.927 175.387 174.600 -0.234 0.000 1.460 40 S CA -0.279 57.911 58.200 -0.017 0.000 1.052 40 S CB 0.939 64.142 63.200 0.005 0.000 1.385 40 S HN 0.315 nan 8.310 nan 0.000 0.490 41 A N 2.414 125.065 122.820 -0.281 0.000 1.883 41 A HA -0.029 4.290 4.320 -0.001 0.000 0.217 41 A C 2.349 179.681 177.584 -0.419 0.000 1.186 41 A CA 1.713 53.386 52.037 -0.605 0.000 0.624 41 A CB -1.031 17.845 19.000 -0.207 0.000 0.822 41 A HN 0.698 nan 8.150 nan 0.000 0.444 42 A N -0.261 122.430 122.820 -0.216 0.000 1.883 42 A HA -0.193 4.127 4.320 -0.001 0.000 0.217 42 A C 1.893 179.388 177.584 -0.149 0.000 1.186 42 A CA 2.077 54.025 52.037 -0.148 0.000 0.624 42 A CB -0.613 18.332 19.000 -0.091 0.000 0.822 42 A HN 0.538 nan 8.150 nan 0.000 0.444 43 E N -0.146 119.968 120.200 -0.143 0.000 2.153 43 E HA 0.007 4.357 4.350 -0.001 0.000 0.194 43 E C 2.176 178.698 176.600 -0.129 0.000 0.988 43 E CA 1.244 57.579 56.400 -0.107 0.000 0.811 43 E CB -0.343 29.314 29.700 -0.071 0.000 0.746 43 E HN 0.609 nan 8.360 nan 0.000 0.466 44 A N 1.113 123.800 122.820 -0.223 0.000 1.872 44 A HA -0.134 4.186 4.320 -0.001 0.000 0.214 44 A C 1.805 179.284 177.584 -0.174 0.000 1.187 44 A CA 1.256 53.160 52.037 -0.221 0.000 0.614 44 A CB -0.359 18.382 19.000 -0.431 0.000 0.826 44 A HN 0.131 nan 8.150 nan 0.000 0.442 45 N N 0.772 119.341 118.700 -0.219 0.000 2.223 45 N HA -0.090 4.649 4.740 -0.001 0.000 0.185 45 N C 1.828 177.288 175.510 -0.084 0.000 1.016 45 N CA 1.428 54.401 53.050 -0.129 0.000 0.863 45 N CB -0.549 37.861 38.487 -0.129 0.000 0.983 45 N HN 0.473 nan 8.380 nan 0.000 0.429 46 A N 1.202 123.969 122.820 -0.088 0.000 1.877 46 A HA -0.091 4.228 4.320 -0.001 0.000 0.216 46 A C 2.242 179.794 177.584 -0.054 0.000 1.186 46 A CA 0.997 52.997 52.037 -0.062 0.000 0.620 46 A CB -0.717 18.247 19.000 -0.059 0.000 0.822 46 A HN 0.239 nan 8.150 nan 0.000 0.443 47 L N -0.313 120.874 121.223 -0.059 0.000 2.046 47 L HA -0.082 4.257 4.340 -0.001 0.000 0.208 47 L C 2.539 179.374 176.870 -0.058 0.000 1.077 47 L CA 2.563 57.370 54.840 -0.055 0.000 0.747 47 L CB -0.758 41.274 42.059 -0.045 0.000 0.896 47 L HN 0.326 nan 8.230 nan 0.000 0.432 48 S N -0.749 114.926 115.700 -0.042 0.000 2.368 48 S HA -0.184 4.286 4.470 -0.001 0.000 0.225 48 S C 2.166 176.754 174.600 -0.020 0.000 1.030 48 S CA 1.248 59.437 58.200 -0.019 0.000 0.999 48 S CB -0.490 62.710 63.200 0.000 0.000 0.844 48 S HN 0.681 nan 8.310 nan 0.000 0.459 49 A N 0.398 123.203 122.820 -0.024 0.000 1.902 49 A HA -0.076 4.243 4.320 -0.001 0.000 0.217 49 A C 2.368 179.938 177.584 -0.023 0.000 1.181 49 A CA 2.301 54.329 52.037 -0.015 0.000 0.623 49 A CB -1.559 17.430 19.000 -0.018 0.000 0.818 49 A HN 0.576 nan 8.150 nan 0.000 0.443 50 T N 0.636 115.164 114.554 -0.043 0.000 2.643 50 T HA -0.116 4.234 4.350 -0.001 0.000 0.264 50 T C 1.835 176.484 174.700 -0.085 0.000 1.045 50 T CA 1.603 63.670 62.100 -0.054 0.000 1.155 50 T CB -0.456 68.374 68.868 -0.063 0.000 0.863 50 T HN 0.393 nan 8.240 nan 0.000 0.420 51 L N 1.146 122.268 121.223 -0.168 0.000 2.042 51 L HA -0.127 4.213 4.340 -0.001 0.000 0.210 51 L C 2.561 179.393 176.870 -0.063 0.000 1.076 51 L CA 1.101 55.729 54.840 -0.354 0.000 0.749 51 L CB -0.715 41.005 42.059 -0.565 0.000 0.893 51 L HN 0.235 nan 8.230 nan 0.000 0.432 52 N N 0.307 119.015 118.700 0.013 0.000 2.244 52 N HA -0.105 4.635 4.740 -0.001 0.000 0.183 52 N C 1.873 177.427 175.510 0.073 0.000 1.016 52 N CA 1.379 54.480 53.050 0.085 0.000 0.866 52 N CB -0.107 38.428 38.487 0.081 0.000 0.980 52 N HN 0.315 nan 8.380 nan 0.000 0.430 53 A N 1.185 124.029 122.820 0.039 0.000 1.930 53 A HA -0.056 4.263 4.320 -0.001 0.000 0.217 53 A C 2.248 179.863 177.584 0.052 0.000 1.175 53 A CA 1.010 53.069 52.037 0.037 0.000 0.627 53 A CB -0.271 18.740 19.000 0.017 0.000 0.815 53 A HN 0.195 nan 8.150 nan 0.000 0.443 54 R N -1.654 118.886 120.500 0.068 0.000 2.148 54 R HA 0.110 4.450 4.340 -0.001 0.000 0.223 54 R C 0.814 177.192 176.300 0.130 0.000 1.088 54 R CA 1.032 57.194 56.100 0.104 0.000 0.985 54 R CB 0.067 30.459 30.300 0.153 0.000 0.880 54 R HN 0.414 nan 8.270 nan 0.000 0.451 55 R N 0.234 120.830 120.500 0.160 0.000 2.658 55 R HA 0.223 4.563 4.340 -0.001 0.000 0.287 55 R C -2.957 173.433 176.300 0.149 0.000 1.209 55 R CA -1.795 54.387 56.100 0.137 0.000 1.046 55 R CB 1.554 31.924 30.300 0.117 0.000 1.247 55 R HN -0.184 nan 8.270 nan 0.000 0.405 56 P HA 0.054 nan 4.420 nan 0.000 0.268 56 P C -0.691 176.715 177.300 0.176 0.000 1.204 56 P CA 0.307 63.482 63.100 0.125 0.000 0.768 56 P CB 0.526 32.282 31.700 0.092 0.000 0.842 57 N N 1.438 120.272 118.700 0.224 0.000 2.738 57 N HA -0.178 4.562 4.740 -0.001 0.000 0.249 57 N C -0.130 175.680 175.510 0.501 0.000 1.047 57 N CA 1.173 54.442 53.050 0.364 0.000 0.707 57 N CB -1.557 37.144 38.487 0.355 0.000 0.937 57 N HN 0.337 nan 8.380 nan 0.000 0.545 58 S N -2.006 113.928 115.700 0.390 0.000 2.730 58 S HA 0.702 5.171 4.470 -0.001 0.000 0.244 58 S C 0.161 174.963 174.600 0.338 0.000 1.022 58 S CA 0.184 58.560 58.200 0.294 0.000 1.014 58 S CB 0.874 64.238 63.200 0.274 0.000 0.963 58 S HN 0.923 nan 8.310 nan 0.000 0.540 59 A N 1.419 124.514 122.820 0.457 0.000 2.532 59 A HA 0.699 5.019 4.320 -0.001 0.000 0.296 59 A C -0.843 176.902 177.584 0.268 0.000 1.058 59 A CA -0.954 51.296 52.037 0.355 0.000 0.729 59 A CB 0.687 19.781 19.000 0.157 0.000 1.285 59 A HN 0.864 nan 8.150 nan 0.000 0.396 60 I N -0.745 119.960 120.570 0.226 0.000 3.002 60 I HA 0.961 5.130 4.170 -0.001 0.000 0.310 60 I C -0.166 175.997 176.117 0.076 0.000 1.087 60 I CA -0.740 60.551 61.300 -0.015 0.000 1.017 60 I CB 2.656 40.448 38.000 -0.346 0.000 1.226 60 I HN 0.636 nan 8.210 nan 0.000 0.443 61 T N 1.280 115.877 114.554 0.072 0.000 2.864 61 T HA 0.690 5.039 4.350 -0.001 0.000 0.299 61 T C -0.605 174.225 174.700 0.218 0.000 1.011 61 T CA -0.553 61.653 62.100 0.177 0.000 0.975 61 T CB 0.966 69.933 68.868 0.165 0.000 0.962 61 T HN 0.502 nan 8.240 nan 0.000 0.448 62 V N 3.903 123.919 119.914 0.170 0.000 2.617 62 V HA 0.572 4.692 4.120 -0.001 0.000 0.298 62 V C 0.069 176.010 176.094 -0.254 0.000 1.048 62 V CA -0.838 61.492 62.300 0.050 0.000 0.964 62 V CB 1.655 33.529 31.823 0.086 0.000 1.004 62 V HN 0.908 nan 8.190 nan 0.000 0.466 63 Q N 2.325 121.883 119.800 -0.403 0.000 2.312 63 Q HA 0.775 5.115 4.340 -0.001 0.000 0.263 63 Q C -0.971 174.874 176.000 -0.258 0.000 0.995 63 Q CA -0.520 54.809 55.803 -0.789 0.000 0.853 63 Q CB 1.954 30.257 28.738 -0.724 0.000 1.300 63 Q HN 0.997 nan 8.270 nan 0.000 0.448 64 A N 3.434 126.179 122.820 -0.125 0.000 2.547 64 A HA 0.270 4.589 4.320 -0.001 0.000 0.298 64 A C -1.588 176.095 177.584 0.166 0.000 1.062 64 A CA -0.750 51.373 52.037 0.142 0.000 0.748 64 A CB 1.207 20.340 19.000 0.221 0.000 1.288 64 A HN 0.659 nan 8.150 nan 0.000 0.396 65 D N 2.244 122.642 120.400 -0.004 0.000 2.325 65 D HA 0.365 5.005 4.640 -0.001 0.000 0.251 65 D C 0.536 176.755 176.300 -0.135 0.000 1.196 65 D CA 0.008 53.814 54.000 -0.322 0.000 0.866 65 D CB 0.637 41.336 40.800 -0.169 0.000 1.101 65 D HN 0.418 nan 8.370 nan 0.000 0.476 66 L N 2.490 123.630 121.223 -0.138 0.000 2.611 66 L HA 0.098 4.438 4.340 -0.001 0.000 0.229 66 L C 1.224 178.101 176.870 0.012 0.000 1.137 66 L CA -0.219 54.601 54.840 -0.034 0.000 0.901 66 L CB -0.117 41.921 42.059 -0.034 0.000 1.098 66 L HN 0.259 nan 8.230 nan 0.000 0.456 67 S N 0.637 116.327 115.700 -0.017 0.000 2.573 67 S HA -0.043 4.426 4.470 -0.001 0.000 0.277 67 S C 0.782 175.434 174.600 0.088 0.000 1.346 67 S CA -0.388 57.843 58.200 0.052 0.000 1.034 67 S CB 0.460 63.690 63.200 0.050 0.000 0.879 67 S HN 0.310 nan 8.310 nan 0.000 0.528 68 N N 2.710 121.483 118.700 0.122 0.000 3.210 68 N HA 0.151 4.891 4.740 -0.001 0.000 0.314 68 N C -0.565 175.009 175.510 0.105 0.000 1.291 68 N CA -0.155 52.977 53.050 0.138 0.000 1.202 68 N CB -0.839 37.739 38.487 0.152 0.000 1.475 68 N HN 0.488 nan 8.380 nan 0.000 0.554 69 V N -1.940 118.025 119.914 0.086 0.000 2.914 69 V HA 0.889 5.008 4.120 -0.001 0.000 0.314 69 V C -0.020 176.108 176.094 0.056 0.000 1.084 69 V CA -1.590 60.751 62.300 0.068 0.000 0.963 69 V CB 1.309 33.170 31.823 0.064 0.000 1.025 69 V HN 0.191 nan 8.190 nan 0.000 0.432 70 A N 2.478 125.326 122.820 0.047 0.000 2.309 70 A HA 0.732 5.052 4.320 -0.001 0.000 0.290 70 A C 0.612 178.217 177.584 0.034 0.000 1.206 70 A CA 0.244 52.303 52.037 0.036 0.000 0.850 70 A CB -0.027 18.991 19.000 0.030 0.000 1.118 70 A HN 1.472 nan 8.150 nan 0.000 0.523 71 T N -0.082 114.490 114.554 0.030 0.000 2.849 71 T HA 0.734 5.084 4.350 -0.001 0.000 0.276 71 T C 0.241 174.955 174.700 0.024 0.000 0.971 71 T CA -0.089 62.030 62.100 0.031 0.000 0.949 71 T CB 1.289 70.177 68.868 0.034 0.000 1.093 71 T HN 1.370 nan 8.240 nan 0.000 0.545 72 A N 1.541 124.375 122.820 0.024 0.000 2.324 72 A HA 0.673 4.992 4.320 -0.001 0.000 0.330 72 A C -2.144 175.449 177.584 0.016 0.000 1.165 72 A CA -1.949 50.099 52.037 0.019 0.000 0.813 72 A CB 0.484 19.495 19.000 0.019 0.000 1.197 72 A HN 0.747 nan 8.150 nan 0.000 0.484 73 P HA 0.212 nan 4.420 nan 0.000 0.226 73 P C 0.411 177.716 177.300 0.008 0.000 1.758 73 P CA 0.145 63.250 63.100 0.008 0.000 0.896 73 P CB 0.374 32.078 31.700 0.006 0.000 1.784 74 V N -0.658 119.262 119.914 0.011 0.000 1.882 74 V HA -0.415 3.704 4.120 -0.001 0.000 0.087 74 V C 1.195 177.295 176.094 0.010 0.000 0.905 74 V CA 2.727 65.034 62.300 0.010 0.000 1.683 74 V CB -1.802 30.026 31.823 0.008 0.000 1.625 74 V HN 0.860 nan 8.190 nan 0.000 0.903 75 S N -2.461 113.245 115.700 0.009 0.000 4.157 75 S HA 0.053 4.522 4.470 -0.001 0.000 0.624 75 S C 2.094 176.699 174.600 0.007 0.000 1.868 75 S CA 1.062 59.268 58.200 0.009 0.000 4.245 75 S CB -1.748 61.458 63.200 0.010 0.000 0.203 75 S HN 2.553 nan 8.310 nan 0.000 0.459 76 G N 2.368 111.172 108.800 0.007 0.000 2.168 76 G HA2 0.247 4.207 3.960 -0.001 0.000 0.257 76 G HA3 0.247 4.207 3.960 -0.001 0.000 0.257 76 G C 0.795 175.698 174.900 0.005 0.000 0.997 76 G CA 0.968 46.071 45.100 0.006 0.000 0.708 76 G HN 2.592 nan 8.290 nan 0.000 0.520 77 A N -1.662 121.162 122.820 0.006 0.000 2.681 77 A HA 0.089 4.408 4.320 -0.001 0.000 0.304 77 A C 0.501 178.088 177.584 0.005 0.000 1.516 77 A CA 2.506 54.546 52.037 0.006 0.000 0.837 77 A CB -1.338 17.665 19.000 0.006 0.000 0.998 77 A HN 2.177 nan 8.150 nan 0.000 0.466 78 D N -2.789 117.614 120.400 0.005 0.000 2.785 78 D HA 0.551 5.190 4.640 -0.001 0.000 0.239 78 D C -0.281 176.021 176.300 0.004 0.000 1.142 78 D CA 1.355 55.358 54.000 0.004 0.000 0.734 78 D CB 0.533 41.335 40.800 0.004 0.000 1.820 78 D HN 1.799 nan 8.370 nan 0.000 0.461 79 G N 2.138 110.940 108.800 0.004 0.000 2.740 79 G HA2 0.314 4.273 3.960 -0.001 0.000 0.267 79 G HA3 0.314 4.273 3.960 -0.001 0.000 0.267 79 G C 0.753 175.655 174.900 0.004 0.000 0.971 79 G CA 0.723 45.826 45.100 0.004 0.000 1.288 79 G HN 1.090 nan 8.290 nan 0.000 0.615 80 S N -0.383 115.320 115.700 0.004 0.000 3.840 80 S HA -0.130 4.339 4.470 -0.001 0.000 0.536 80 S C 2.404 177.008 174.600 0.007 0.000 0.985 80 S CA 4.738 62.941 58.200 0.005 0.000 3.415 80 S CB -0.784 62.419 63.200 0.005 0.000 2.290 80 S HN 2.894 nan 8.310 nan 0.000 0.479 81 A N -2.199 120.625 122.820 0.007 0.000 3.570 81 A HA 0.111 4.431 4.320 -0.001 0.000 0.194 81 A C -2.616 174.974 177.584 0.010 0.000 1.297 81 A CA 0.297 52.340 52.037 0.009 0.000 1.173 81 A CB -1.343 17.663 19.000 0.010 0.000 0.813 81 A HN 0.708 nan 8.150 nan 0.000 0.391 82 P HA 0.412 nan 4.420 nan 0.000 0.264 82 P C -0.546 176.762 177.300 0.013 0.000 1.236 82 P CA 0.677 63.785 63.100 0.014 0.000 0.811 82 P CB 0.603 32.312 31.700 0.015 0.000 0.840 83 V N 5.075 124.996 119.914 0.012 0.000 2.408 83 V HA 0.110 4.230 4.120 -0.001 0.000 0.267 83 V C 1.489 177.588 176.094 0.008 0.000 1.047 83 V CA -0.122 62.181 62.300 0.006 0.000 0.937 83 V CB 0.330 32.153 31.823 0.001 0.000 0.999 83 V HN 0.614 nan 8.190 nan 0.000 0.472 84 T N 2.645 117.203 114.554 0.007 0.000 2.766 84 T HA 0.240 4.589 4.350 -0.001 0.000 0.295 84 T C 1.087 175.783 174.700 -0.007 0.000 1.024 84 T CA -0.448 61.658 62.100 0.010 0.000 1.018 84 T CB 0.940 69.816 68.868 0.013 0.000 1.002 84 T HN 0.334 nan 8.240 nan 0.000 0.532 85 L N 0.816 122.047 121.223 0.013 0.000 2.083 85 L HA 0.069 4.409 4.340 -0.001 0.000 0.209 85 L C 2.096 178.923 176.870 -0.072 0.000 1.083 85 L CA 1.664 56.522 54.840 0.030 0.000 0.752 85 L CB -1.456 40.699 42.059 0.160 0.000 0.899 85 L HN 0.811 nan 8.230 nan 0.000 0.433 86 F N 0.066 119.735 119.950 -0.469 0.000 2.095 86 F HA -0.234 4.293 4.527 -0.001 0.000 0.298 86 F C 2.246 177.876 175.800 -0.282 0.000 1.104 86 F CA 2.237 59.805 58.000 -0.719 0.000 1.232 86 F CB -0.866 37.492 39.000 -1.069 0.000 0.987 86 F HN 0.102 nan 8.300 nan 0.000 0.475 87 T N 1.087 115.453 114.554 -0.313 0.000 2.652 87 T HA -0.196 4.153 4.350 -0.001 0.000 0.267 87 T C 2.055 176.608 174.700 -0.244 0.000 1.039 87 T CA 1.785 63.707 62.100 -0.296 0.000 1.153 87 T CB -0.338 68.471 68.868 -0.099 0.000 0.863 87 T HN 0.275 nan 8.240 nan 0.000 0.428 88 R N 0.123 120.535 120.500 -0.146 0.000 2.105 88 R HA -0.065 4.275 4.340 -0.001 0.000 0.239 88 R C 2.754 178.993 176.300 -0.103 0.000 1.135 88 R CA 1.307 57.354 56.100 -0.089 0.000 0.967 88 R CB -0.850 29.427 30.300 -0.038 0.000 0.861 88 R HN 0.399 nan 8.270 nan 0.000 0.442 89 C N -0.008 119.206 119.300 -0.142 0.000 2.453 89 C HA -0.009 4.451 4.460 -0.001 0.000 0.277 89 C C 2.969 177.866 174.990 -0.155 0.000 1.262 89 C CA 0.699 59.653 59.018 -0.107 0.000 1.718 89 C CB -0.892 26.840 27.740 -0.013 0.000 2.031 89 C HN 0.588 nan 8.230 nan 0.000 0.480 90 A N 0.557 123.173 122.820 -0.340 0.000 1.908 90 A HA -0.230 4.090 4.320 -0.001 0.000 0.218 90 A C 1.970 179.466 177.584 -0.146 0.000 1.181 90 A CA 1.796 53.649 52.037 -0.307 0.000 0.627 90 A CB -0.591 18.100 19.000 -0.515 0.000 0.818 90 A HN 0.729 nan 8.150 nan 0.000 0.445 91 E N -0.338 119.785 120.200 -0.129 0.000 2.204 91 E HA -0.066 4.283 4.350 -0.001 0.000 0.194 91 E C 1.878 178.478 176.600 -0.000 0.000 0.989 91 E CA 0.445 56.812 56.400 -0.054 0.000 0.824 91 E CB -0.169 29.501 29.700 -0.051 0.000 0.756 91 E HN 0.564 nan 8.360 nan 0.000 0.477 92 L N 0.432 121.657 121.223 0.002 0.000 1.994 92 L HA -0.178 4.162 4.340 -0.001 0.000 0.208 92 L C 2.433 179.364 176.870 0.101 0.000 1.071 92 L CA 1.193 56.064 54.840 0.052 0.000 0.745 92 L CB -0.498 41.576 42.059 0.025 0.000 0.892 92 L HN 0.115 nan 8.230 nan 0.000 0.431 93 V N 0.100 120.075 119.914 0.103 0.000 2.343 93 V HA -0.264 3.855 4.120 -0.001 0.000 0.247 93 V C 2.785 179.024 176.094 0.240 0.000 1.051 93 V CA 1.628 64.043 62.300 0.190 0.000 1.036 93 V CB -0.913 31.011 31.823 0.169 0.000 0.654 93 V HN 0.491 nan 8.190 nan 0.000 0.451 94 A N 0.231 123.129 122.820 0.131 0.000 1.948 94 A HA -0.225 4.095 4.320 -0.001 0.000 0.220 94 A C 2.432 180.117 177.584 0.170 0.000 1.177 94 A CA 2.316 54.429 52.037 0.128 0.000 0.636 94 A CB -0.853 18.165 19.000 0.029 0.000 0.815 94 A HN 0.618 nan 8.150 nan 0.000 0.449 95 A N -1.188 121.709 122.820 0.128 0.000 1.978 95 A HA -0.184 4.136 4.320 -0.001 0.000 0.220 95 A C 2.282 179.944 177.584 0.129 0.000 1.170 95 A CA 1.755 53.852 52.037 0.100 0.000 0.636 95 A CB -1.204 17.839 19.000 0.073 0.000 0.810 95 A HN 0.633 nan 8.150 nan 0.000 0.448 96 C N -2.472 116.955 119.300 0.211 0.000 2.476 96 C HA -0.036 4.424 4.460 -0.001 0.000 0.278 96 C C 2.461 177.568 174.990 0.195 0.000 1.274 96 C CA 0.844 60.023 59.018 0.268 0.000 1.713 96 C CB -1.590 26.304 27.740 0.257 0.000 2.039 96 C HN 0.712 nan 8.230 nan 0.000 0.484 97 Y N 1.205 121.593 120.300 0.147 0.000 2.163 97 Y HA -0.180 4.370 4.550 -0.001 0.000 0.288 97 Y C 2.850 178.792 175.900 0.070 0.000 1.136 97 Y CA 2.033 60.197 58.100 0.106 0.000 1.147 97 Y CB -1.115 37.380 38.460 0.058 0.000 0.987 97 Y HN 0.238 nan 8.280 nan 0.000 0.509 98 T N -1.458 113.208 114.554 0.187 0.000 2.665 98 T HA -0.295 4.055 4.350 -0.001 0.000 0.268 98 T C 1.568 176.267 174.700 -0.002 0.000 1.035 98 T CA 2.217 64.363 62.100 0.077 0.000 1.151 98 T CB -0.460 68.442 68.868 0.056 0.000 0.862 98 T HN 0.476 nan 8.240 nan 0.000 0.438 99 H N -1.548 117.436 119.070 -0.143 0.000 2.384 99 H HA 0.061 4.616 4.556 -0.001 0.000 0.300 99 H C 1.411 176.498 175.328 -0.400 0.000 1.057 99 H CA 1.176 56.988 56.048 -0.393 0.000 1.370 99 H CB 0.224 29.536 29.762 -0.750 0.000 1.417 99 H HN 0.329 nan 8.280 nan 0.000 0.527 100 W N -0.948 120.411 121.300 0.099 0.000 2.871 100 W HA 0.370 5.029 4.660 -0.001 0.000 0.340 100 W C 1.037 177.526 176.519 -0.050 0.000 1.058 100 W CA 0.786 58.144 57.345 0.022 0.000 1.633 100 W CB 0.401 29.890 29.460 0.049 0.000 1.067 100 W HN 0.456 nan 8.180 nan 0.000 0.554 101 G N 2.289 111.164 108.800 0.125 0.000 2.162 101 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.260 101 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.260 101 G C 0.246 175.073 174.900 -0.121 0.000 0.976 101 G CA 0.634 45.772 45.100 0.062 0.000 0.655 101 G HN 0.352 nan 8.290 nan 0.000 0.533 102 R N -2.377 117.902 120.500 -0.369 0.000 2.733 102 R HA 0.729 5.069 4.340 -0.001 0.000 0.272 102 R C -1.569 174.296 176.300 -0.724 0.000 1.029 102 R CA -0.486 55.210 56.100 -0.673 0.000 0.888 102 R CB 1.089 31.260 30.300 -0.214 0.000 1.251 102 R HN 0.626 nan 8.270 nan 0.000 0.464 103 C N 1.704 120.679 119.300 -0.541 0.000 2.892 103 C HA 0.347 4.806 4.460 -0.001 0.000 0.360 103 C C -0.111 174.966 174.990 0.145 0.000 1.054 103 C CA -0.429 58.529 59.018 -0.100 0.000 1.326 103 C CB 0.746 28.496 27.740 0.018 0.000 1.806 103 C HN 0.955 nan 8.230 nan 0.000 0.490 104 D N 1.847 122.389 120.400 0.237 0.000 2.324 104 D HA 0.120 4.759 4.640 -0.001 0.000 0.212 104 D C 0.323 176.948 176.300 0.541 0.000 0.984 104 D CA 0.958 55.137 54.000 0.299 0.000 0.885 104 D CB 0.824 41.668 40.800 0.073 0.000 0.996 104 D HN 0.362 nan 8.370 nan 0.000 0.505 105 V N 1.847 122.010 119.914 0.416 0.000 2.588 105 V HA 0.322 4.442 4.120 -0.001 0.000 0.304 105 V C -0.885 175.298 176.094 0.147 0.000 1.042 105 V CA -0.908 61.512 62.300 0.200 0.000 0.877 105 V CB 2.711 34.499 31.823 -0.059 0.000 0.996 105 V HN -0.028 nan 8.190 nan 0.000 0.425 106 L N 6.229 127.383 121.223 -0.114 0.000 2.341 106 L HA 0.805 5.145 4.340 -0.001 0.000 0.278 106 L C -0.854 175.931 176.870 -0.142 0.000 1.005 106 L CA -0.118 54.639 54.840 -0.138 0.000 0.818 106 L CB 2.002 43.855 42.059 -0.344 0.000 1.259 106 L HN 0.408 nan 8.230 nan 0.000 0.418 107 V N 5.039 124.909 119.914 -0.074 0.000 2.350 107 V HA 0.449 4.568 4.120 -0.001 0.000 0.285 107 V C -0.339 175.731 176.094 -0.042 0.000 1.014 107 V CA -0.698 61.563 62.300 -0.065 0.000 0.831 107 V CB 1.239 33.032 31.823 -0.049 0.000 1.000 107 V HN 0.737 nan 8.190 nan 0.000 0.433 108 N N 3.970 122.638 118.700 -0.053 0.000 2.555 108 N HA 0.122 4.862 4.740 -0.001 0.000 0.244 108 N C 0.670 176.171 175.510 -0.016 0.000 1.114 108 N CA 0.128 53.157 53.050 -0.036 0.000 0.963 108 N CB 0.939 39.399 38.487 -0.045 0.000 1.276 108 N HN 0.791 nan 8.380 nan 0.000 0.510 109 N N 1.309 120.014 118.700 0.008 0.000 2.516 109 N HA 0.072 4.812 4.740 -0.001 0.000 0.197 109 N C 0.173 175.716 175.510 0.054 0.000 1.064 109 N CA -0.190 52.877 53.050 0.028 0.000 0.866 109 N CB 0.294 38.803 38.487 0.037 0.000 1.255 109 N HN 0.383 nan 8.380 nan 0.000 0.447 110 A N 0.342 123.207 122.820 0.075 0.000 2.565 110 A HA 0.395 4.715 4.320 -0.001 0.000 0.237 110 A C -0.005 177.633 177.584 0.091 0.000 1.053 110 A CA 0.529 52.633 52.037 0.111 0.000 0.755 110 A CB -0.148 18.934 19.000 0.137 0.000 0.980 110 A HN 0.303 nan 8.150 nan 0.000 0.506 111 S N 1.475 117.248 115.700 0.121 0.000 2.584 111 S HA 0.482 4.952 4.470 -0.001 0.000 0.282 111 S C -0.439 174.271 174.600 0.183 0.000 1.138 111 S CA -0.062 58.218 58.200 0.133 0.000 0.987 111 S CB 0.372 63.651 63.200 0.131 0.000 1.137 111 S HN 1.693 nan 8.310 nan 0.000 0.457 112 S N 3.600 119.408 115.700 0.179 0.000 2.586 112 S HA 0.804 5.274 4.470 -0.001 0.000 0.274 112 S C -0.680 174.029 174.600 0.182 0.000 1.281 112 S CA -0.583 57.739 58.200 0.203 0.000 1.035 112 S CB 0.946 64.273 63.200 0.212 0.000 0.962 112 S HN 1.072 nan 8.310 nan 0.000 0.512 113 F N 3.290 123.216 119.950 -0.041 0.000 2.915 113 F HA 0.569 5.096 4.527 -0.001 0.000 0.350 113 F C -1.797 174.022 175.800 0.032 0.000 1.248 113 F CA -0.772 57.145 58.000 -0.139 0.000 1.084 113 F CB 0.724 39.602 39.000 -0.204 0.000 1.391 113 F HN 0.796 nan 8.300 nan 0.000 0.548 114 Y N 3.204 123.324 120.300 -0.301 0.000 2.641 114 Y HA 0.751 5.300 4.550 -0.001 0.000 0.333 114 Y C -3.308 172.260 175.900 -0.553 0.000 1.174 114 Y CA -3.345 54.535 58.100 -0.367 0.000 1.057 114 Y CB 0.382 38.735 38.460 -0.179 0.000 1.322 114 Y HN 0.248 nan 8.280 nan 0.000 0.457 115 P HA 0.200 nan 4.420 nan 0.000 0.268 115 P C -0.322 176.803 177.300 -0.291 0.000 1.204 115 P CA 0.023 62.607 63.100 -0.860 0.000 0.768 115 P CB 0.670 31.965 31.700 -0.676 0.000 0.842 116 T N 0.532 114.941 114.554 -0.242 0.000 3.327 116 T HA 0.455 4.805 4.350 -0.001 0.000 0.373 116 T C -2.670 171.988 174.700 -0.070 0.000 1.589 116 T CA -2.412 59.642 62.100 -0.078 0.000 1.497 116 T CB -0.127 68.737 68.868 -0.007 0.000 1.032 116 T HN 0.067 nan 8.240 nan 0.000 0.640 117 P HA 0.312 nan 4.420 nan 0.000 0.272 117 P C 0.543 177.834 177.300 -0.015 0.000 1.223 117 P CA -0.648 62.422 63.100 -0.050 0.000 0.784 117 P CB 0.844 32.512 31.700 -0.053 0.000 0.923 118 L N 0.142 121.364 121.223 -0.001 0.000 2.529 118 L HA 0.155 4.495 4.340 -0.001 0.000 0.223 118 L C 0.976 177.849 176.870 0.005 0.000 1.113 118 L CA 0.517 55.362 54.840 0.008 0.000 0.861 118 L CB -0.375 41.694 42.059 0.015 0.000 1.012 118 L HN 0.299 nan 8.230 nan 0.000 0.461 119 L N -1.276 119.948 121.223 0.001 0.000 2.778 119 L HA 0.610 4.950 4.340 -0.001 0.000 0.246 119 L C -0.079 176.788 176.870 -0.004 0.000 1.820 119 L CA -0.943 53.898 54.840 0.001 0.000 1.986 119 L CB 0.923 42.985 42.059 0.005 0.000 2.298 119 L HN -0.005 nan 8.230 nan 0.000 0.580 132 D N 1.152 121.553 120.400 0.001 0.000 2.348 132 D HA -0.060 4.580 4.640 -0.001 0.000 0.248 132 D C 2.306 178.610 176.300 0.007 0.000 1.142 132 D CA -0.126 53.875 54.000 0.001 0.000 0.904 132 D CB 0.243 41.040 40.800 -0.005 0.000 0.901 132 D HN 0.753 nan 8.370 nan 0.000 0.523 133 R N 1.122 121.627 120.500 0.009 0.000 2.204 133 R HA -0.231 4.108 4.340 -0.001 0.000 0.253 133 R C 1.397 177.708 176.300 0.019 0.000 1.172 133 R CA 1.158 57.267 56.100 0.014 0.000 0.994 133 R CB -0.486 29.821 30.300 0.013 0.000 0.874 133 R HN 0.082 nan 8.270 nan 0.000 0.462 134 E N 1.132 121.341 120.200 0.016 0.000 2.110 134 E HA -0.076 4.273 4.350 -0.001 0.000 0.193 134 E C 1.730 178.345 176.600 0.024 0.000 0.988 134 E CA 1.661 58.073 56.400 0.019 0.000 0.804 134 E CB -0.064 29.643 29.700 0.012 0.000 0.745 134 E HN 0.553 nan 8.360 nan 0.000 0.458 135 A N -0.697 122.133 122.820 0.016 0.000 2.302 135 A HA 0.110 4.430 4.320 -0.001 0.000 0.219 135 A C 1.620 179.230 177.584 0.042 0.000 1.243 135 A CA 0.267 52.314 52.037 0.016 0.000 0.856 135 A CB -0.071 18.922 19.000 -0.012 0.000 0.893 135 A HN 0.164 nan 8.150 nan 0.000 0.491 136 M N -1.342 118.285 119.600 0.045 0.000 2.800 136 M HA 0.203 4.683 4.480 -0.001 0.000 0.257 136 M C 1.467 177.810 176.300 0.071 0.000 1.309 136 M CA 1.008 56.342 55.300 0.057 0.000 1.202 136 M CB 0.146 32.770 32.600 0.040 0.000 1.273 136 M HN 0.212 nan 8.290 nan 0.000 0.528 137 E N -0.008 120.227 120.200 0.058 0.000 2.051 137 E HA -0.127 4.222 4.350 -0.001 0.000 0.192 137 E C 2.018 178.669 176.600 0.085 0.000 0.991 137 E CA 2.152 58.589 56.400 0.062 0.000 0.799 137 E CB -1.249 28.479 29.700 0.046 0.000 0.748 137 E HN 0.682 nan 8.360 nan 0.000 0.449 138 T N -1.011 113.594 114.554 0.085 0.000 2.904 138 T HA 0.125 4.474 4.350 -0.001 0.000 0.267 138 T C 2.056 176.854 174.700 0.163 0.000 1.059 138 T CA 1.159 63.323 62.100 0.106 0.000 1.137 138 T CB -0.145 68.772 68.868 0.082 0.000 0.879 138 T HN 0.133 nan 8.240 nan 0.000 0.467 139 A N 1.864 124.794 122.820 0.184 0.000 1.877 139 A HA -0.037 4.283 4.320 -0.001 0.000 0.216 139 A C 2.637 180.358 177.584 0.228 0.000 1.186 139 A CA 2.137 54.351 52.037 0.295 0.000 0.620 139 A CB -1.560 17.619 19.000 0.297 0.000 0.822 139 A HN 0.520 nan 8.150 nan 0.000 0.443 140 T N 0.232 114.902 114.554 0.192 0.000 2.720 140 T HA -0.052 4.297 4.350 -0.001 0.000 0.268 140 T C 2.154 177.002 174.700 0.245 0.000 1.037 140 T CA 1.699 63.936 62.100 0.229 0.000 1.144 140 T CB -0.389 68.574 68.868 0.158 0.000 0.864 140 T HN 0.595 nan 8.240 nan 0.000 0.444 141 A N 1.085 124.012 122.820 0.178 0.000 1.929 141 A HA -0.058 4.261 4.320 -0.001 0.000 0.216 141 A C 2.107 179.795 177.584 0.174 0.000 1.176 141 A CA 1.780 53.914 52.037 0.162 0.000 0.628 141 A CB -0.601 18.471 19.000 0.121 0.000 0.816 141 A HN 0.469 nan 8.150 nan 0.000 0.444 142 D N -0.075 120.432 120.400 0.178 0.000 2.085 142 D HA -0.075 4.564 4.640 -0.001 0.000 0.199 142 D C 1.902 178.280 176.300 0.130 0.000 0.981 142 D CA 1.252 55.355 54.000 0.172 0.000 0.834 142 D CB -0.229 40.724 40.800 0.255 0.000 0.992 142 D HN 0.344 nan 8.370 nan 0.000 0.457 143 L N -0.716 120.559 121.223 0.085 0.000 2.017 143 L HA -0.127 4.212 4.340 -0.001 0.000 0.208 143 L C 2.387 179.209 176.870 -0.081 0.000 1.073 143 L CA 0.863 55.673 54.840 -0.050 0.000 0.745 143 L CB -0.479 41.484 42.059 -0.159 0.000 0.894 143 L HN 0.065 nan 8.230 nan 0.000 0.432 144 F N 0.087 120.049 119.950 0.019 0.000 2.259 144 F HA -0.054 4.472 4.527 -0.001 0.000 0.298 144 F C 2.356 178.166 175.800 0.017 0.000 1.088 144 F CA 1.191 59.193 58.000 0.005 0.000 1.358 144 F CB -0.830 38.170 39.000 0.001 0.000 1.040 144 F HN -0.008 nan 8.300 nan 0.000 0.505 145 G N -0.410 108.516 108.800 0.209 0.000 2.464 145 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.214 145 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.214 145 G C 1.832 176.794 174.900 0.103 0.000 1.218 145 G CA 1.141 46.335 45.100 0.156 0.000 0.794 145 G HN 0.413 nan 8.290 nan 0.000 0.542 146 S N 0.917 116.662 115.700 0.076 0.000 2.368 146 S HA -0.111 4.359 4.470 -0.001 0.000 0.225 146 S C 2.007 176.626 174.600 0.031 0.000 1.030 146 S CA 1.478 59.711 58.200 0.055 0.000 0.999 146 S CB -0.382 62.863 63.200 0.075 0.000 0.844 146 S HN 0.341 nan 8.310 nan 0.000 0.459 147 N N 1.338 120.037 118.700 -0.000 0.000 2.415 147 N HA 0.311 5.050 4.740 -0.001 0.000 0.176 147 N C 1.295 176.772 175.510 -0.054 0.000 1.042 147 N CA 1.068 54.085 53.050 -0.056 0.000 0.902 147 N CB 0.310 38.704 38.487 -0.155 0.000 0.986 147 N HN 0.649 nan 8.380 nan 0.000 0.447 148 A N -0.144 122.677 122.820 0.002 0.000 1.703 148 A HA 0.210 4.529 4.320 -0.001 0.000 0.211 148 A C 1.616 179.231 177.584 0.052 0.000 1.773 148 A CA -0.138 51.918 52.037 0.032 0.000 1.186 148 A CB 0.042 19.094 19.000 0.086 0.000 1.117 148 A HN -0.054 nan 8.150 nan 0.000 0.501 149 I N 1.371 121.993 120.570 0.087 0.000 2.163 149 I HA -0.156 4.014 4.170 -0.001 0.000 0.240 149 I C 2.950 179.100 176.117 0.057 0.000 1.081 149 I CA 1.861 63.178 61.300 0.028 0.000 1.353 149 I CB -1.730 36.335 38.000 0.109 0.000 1.054 149 I HN 0.361 nan 8.210 nan 0.000 0.407 150 A N 1.719 124.630 122.820 0.152 0.000 1.865 150 A HA -0.141 4.178 4.320 -0.001 0.000 0.217 150 A C 0.252 177.904 177.584 0.113 0.000 1.191 150 A CA 1.886 54.035 52.037 0.186 0.000 0.623 150 A CB -2.140 16.923 19.000 0.105 0.000 0.826 150 A HN 0.280 nan 8.150 nan 0.000 0.444 151 P HA -0.230 nan 4.420 nan 0.000 0.216 151 P C 1.490 178.806 177.300 0.026 0.000 1.154 151 P CA 1.601 64.713 63.100 0.019 0.000 0.865 151 P CB -0.232 31.470 31.700 0.004 0.000 0.789 152 Y N -0.586 119.647 120.300 -0.110 0.000 2.097 152 Y HA -0.236 4.314 4.550 -0.000 0.000 0.282 152 Y C 2.043 177.891 175.900 -0.085 0.000 1.152 152 Y CA 1.641 59.633 58.100 -0.179 0.000 1.136 152 Y CB -1.103 37.150 38.460 -0.346 0.000 0.975 152 Y HN -0.192 nan 8.280 nan 0.000 0.498 153 F N -0.085 119.878 119.950 0.022 0.000 2.146 153 F HA -0.179 4.348 4.527 -0.000 0.000 0.298 153 F C 2.319 178.099 175.800 -0.034 0.000 1.096 153 F CA 1.221 59.239 58.000 0.031 0.000 1.275 153 F CB -1.207 37.949 39.000 0.260 0.000 1.008 153 F HN 0.067 nan 8.300 nan 0.000 0.480 154 L N -0.234 121.075 121.223 0.143 0.000 1.990 154 L HA -0.280 4.059 4.340 -0.001 0.000 0.213 154 L C 2.454 179.352 176.870 0.047 0.000 1.072 154 L CA 1.508 56.389 54.840 0.069 0.000 0.755 154 L CB -0.735 41.342 42.059 0.030 0.000 0.889 154 L HN 0.112 nan 8.230 nan 0.000 0.432 155 I N -0.598 119.949 120.570 -0.038 0.000 2.286 155 I HA -0.324 3.846 4.170 -0.001 0.000 0.248 155 I C 2.692 178.759 176.117 -0.083 0.000 1.115 155 I CA 1.290 62.543 61.300 -0.078 0.000 1.392 155 I CB -0.356 37.566 38.000 -0.131 0.000 1.065 155 I HN 0.279 nan 8.210 nan 0.000 0.418 156 K N 1.159 121.441 120.400 -0.196 0.000 2.009 156 K HA -0.213 4.106 4.320 -0.001 0.000 0.210 156 K C 2.268 178.760 176.600 -0.179 0.000 1.049 156 K CA 1.670 57.792 56.287 -0.275 0.000 0.929 156 K CB -0.156 32.233 32.500 -0.184 0.000 0.714 156 K HN 0.290 nan 8.250 nan 0.000 0.440 157 A N 0.901 123.748 122.820 0.045 0.000 1.883 157 A HA -0.218 4.102 4.320 -0.001 0.000 0.217 157 A C 2.026 179.656 177.584 0.077 0.000 1.186 157 A CA 1.639 53.725 52.037 0.081 0.000 0.624 157 A CB -0.957 18.055 19.000 0.019 0.000 0.822 157 A HN 0.494 nan 8.150 nan 0.000 0.444 158 F N 0.861 120.793 119.950 -0.030 0.000 2.065 158 F HA -0.210 4.316 4.527 -0.001 0.000 0.298 158 F C 2.568 178.332 175.800 -0.060 0.000 1.112 158 F CA 1.756 59.758 58.000 0.003 0.000 1.212 158 F CB -0.413 38.590 39.000 0.005 0.000 0.975 158 F HN 0.258 nan 8.300 nan 0.000 0.476 159 A N -0.889 121.999 122.820 0.114 0.000 1.898 159 A HA -0.191 4.129 4.320 -0.001 0.000 0.216 159 A C 1.931 179.463 177.584 -0.086 0.000 1.181 159 A CA 1.801 53.822 52.037 -0.027 0.000 0.620 159 A CB -1.431 17.515 19.000 -0.090 0.000 0.819 159 A HN 0.659 nan 8.150 nan 0.000 0.442 160 H N -1.102 117.948 119.070 -0.033 0.000 2.387 160 H HA -0.088 4.468 4.556 -0.001 0.000 0.299 160 H C 2.382 177.630 175.328 -0.133 0.000 1.099 160 H CA 1.242 57.256 56.048 -0.058 0.000 1.315 160 H CB 0.122 29.872 29.762 -0.020 0.000 1.380 160 H HN 0.224 nan 8.280 nan 0.000 0.513 161 R N 0.333 120.775 120.500 -0.097 0.000 2.090 161 R HA -0.055 4.284 4.340 -0.001 0.000 0.228 161 R C 2.379 178.541 176.300 -0.230 0.000 1.110 161 R CA 0.596 56.521 56.100 -0.291 0.000 0.973 161 R CB -0.452 29.497 30.300 -0.584 0.000 0.869 161 R HN 0.221 nan 8.270 nan 0.000 0.440 162 V N 1.243 121.006 119.914 -0.252 0.000 2.295 162 V HA -0.216 3.903 4.120 -0.001 0.000 0.246 162 V C 2.553 178.564 176.094 -0.139 0.000 1.049 162 V CA 1.916 64.049 62.300 -0.279 0.000 1.024 162 V CB -0.880 30.567 31.823 -0.626 0.000 0.648 162 V HN 0.298 nan 8.190 nan 0.000 0.447 163 A N 0.535 123.294 122.820 -0.101 0.000 1.940 163 A HA -0.132 4.187 4.320 -0.001 0.000 0.219 163 A C 2.320 179.893 177.584 -0.019 0.000 1.176 163 A CA 1.992 54.008 52.037 -0.036 0.000 0.631 163 A CB -1.104 17.901 19.000 0.009 0.000 0.814 163 A HN 0.570 nan 8.150 nan 0.000 0.446 164 G N -1.234 107.547 108.800 -0.031 0.000 2.650 164 G HA2 0.192 4.152 3.960 -0.001 0.000 0.214 164 G HA3 0.192 4.152 3.960 -0.001 0.000 0.214 164 G C 0.635 175.532 174.900 -0.006 0.000 1.136 164 G CA 0.906 45.989 45.100 -0.028 0.000 0.789 164 G HN 0.433 nan 8.290 nan 0.000 0.536 165 T N 2.726 117.288 114.554 0.014 0.000 2.869 165 T HA 0.395 4.745 4.350 -0.001 0.000 0.295 165 T C -2.497 172.237 174.700 0.057 0.000 0.987 165 T CA -1.037 61.109 62.100 0.077 0.000 1.109 165 T CB 1.763 70.716 68.868 0.141 0.000 0.932 165 T HN -0.092 nan 8.240 nan 0.000 0.518 166 P HA 0.183 nan 4.420 nan 0.000 0.268 166 P C 0.638 177.920 177.300 -0.029 0.000 1.204 166 P CA -0.218 62.875 63.100 -0.013 0.000 0.768 166 P CB 0.347 32.007 31.700 -0.066 0.000 0.842 167 A N 4.494 127.301 122.820 -0.022 0.000 2.009 167 A HA -0.307 4.012 4.320 -0.001 0.000 0.222 167 A C 1.879 179.446 177.584 -0.028 0.000 1.175 167 A CA 1.800 53.836 52.037 -0.002 0.000 0.651 167 A CB -1.004 17.995 19.000 -0.003 0.000 0.815 167 A HN 0.554 nan 8.150 nan 0.000 0.459 168 K N -1.477 118.846 120.400 -0.129 0.000 2.103 168 K HA -0.155 4.164 4.320 -0.001 0.000 0.207 168 K C 1.462 177.953 176.600 -0.183 0.000 1.048 168 K CA 1.503 57.660 56.287 -0.218 0.000 0.930 168 K CB -0.247 32.021 32.500 -0.387 0.000 0.716 168 K HN 0.685 nan 8.250 nan 0.000 0.444 169 H N -0.011 119.090 119.070 0.052 0.000 2.551 169 H HA 0.159 4.714 4.556 -0.001 0.000 0.271 169 H C 0.242 175.618 175.328 0.080 0.000 0.984 169 H CA -0.046 56.036 56.048 0.057 0.000 1.164 169 H CB 0.193 29.992 29.762 0.060 0.000 1.437 169 H HN 0.025 nan 8.280 nan 0.000 0.550 170 R N 0.856 121.465 120.500 0.183 0.000 2.734 170 R HA 0.174 4.514 4.340 -0.001 0.000 0.266 170 R C 1.011 177.389 176.300 0.131 0.000 1.044 170 R CA 0.250 56.494 56.100 0.240 0.000 1.128 170 R CB 0.488 30.956 30.300 0.279 0.000 1.010 170 R HN 0.195 nan 8.270 nan 0.000 0.461 171 G N -0.368 108.434 108.800 0.004 0.000 2.651 171 G HA2 0.092 4.051 3.960 -0.001 0.000 0.260 171 G HA3 0.092 4.051 3.960 -0.001 0.000 0.260 171 G C 0.646 175.382 174.900 -0.274 0.000 1.216 171 G CA -0.171 44.742 45.100 -0.313 0.000 0.913 171 G HN 0.683 nan 8.290 nan 0.000 0.535 172 T N -3.120 111.288 114.554 -0.244 0.000 3.040 172 T HA 0.204 4.554 4.350 -0.001 0.000 0.266 172 T C 0.556 175.198 174.700 -0.097 0.000 1.005 172 T CA -0.243 61.793 62.100 -0.107 0.000 0.906 172 T CB 0.242 69.075 68.868 -0.060 0.000 1.082 172 T HN 0.357 nan 8.240 nan 0.000 0.531 173 N N 0.779 119.364 118.700 -0.191 0.000 2.687 173 N HA 0.249 4.989 4.740 -0.001 0.000 0.275 173 N C -1.846 173.637 175.510 -0.044 0.000 1.789 173 N CA -0.610 52.395 53.050 -0.075 0.000 0.806 173 N CB 0.054 38.514 38.487 -0.046 0.000 1.256 173 N HN 0.247 nan 8.380 nan 0.000 0.500 174 Y N 0.409 120.782 120.300 0.121 0.000 2.402 174 Y HA 0.370 4.920 4.550 -0.001 0.000 0.333 174 Y C 0.886 176.865 175.900 0.131 0.000 1.076 174 Y CA 0.047 58.269 58.100 0.202 0.000 1.299 174 Y CB 1.069 39.680 38.460 0.251 0.000 1.197 174 Y HN 0.132 nan 8.280 nan 0.000 0.517 175 S N 4.766 120.620 115.700 0.257 0.000 2.575 175 S HA 0.683 5.153 4.470 -0.001 0.000 0.278 175 S C -1.185 173.354 174.600 -0.102 0.000 1.139 175 S CA -0.637 57.593 58.200 0.050 0.000 0.954 175 S CB 0.367 63.575 63.200 0.013 0.000 1.054 175 S HN 0.535 nan 8.310 nan 0.000 0.483 176 I N 5.313 125.781 120.570 -0.170 0.000 2.389 176 I HA 0.489 4.658 4.170 -0.001 0.000 0.288 176 I C -0.779 175.248 176.117 -0.149 0.000 0.999 176 I CA -0.817 60.331 61.300 -0.254 0.000 1.129 176 I CB 1.559 39.353 38.000 -0.342 0.000 1.288 176 I HN 0.458 nan 8.210 nan 0.000 0.444 177 I N 5.542 126.033 120.570 -0.131 0.000 2.404 177 I HA 0.364 4.534 4.170 -0.001 0.000 0.293 177 I C -0.392 175.679 176.117 -0.077 0.000 0.992 177 I CA -0.676 60.572 61.300 -0.087 0.000 1.149 177 I CB 1.511 39.469 38.000 -0.069 0.000 1.315 177 I HN 0.504 nan 8.210 nan 0.000 0.446 178 N N 6.610 125.273 118.700 -0.061 0.000 2.446 178 N HA 0.344 5.084 4.740 -0.001 0.000 0.265 178 N C -0.485 175.002 175.510 -0.039 0.000 0.975 178 N CA -0.663 52.355 53.050 -0.052 0.000 0.928 178 N CB 1.826 40.281 38.487 -0.053 0.000 1.160 178 N HN 0.351 nan 8.380 nan 0.000 0.495 179 M N 2.763 122.344 119.600 -0.031 0.000 2.350 179 M HA 0.103 4.583 4.480 -0.001 0.000 0.338 179 M C 0.759 177.040 176.300 -0.032 0.000 1.559 179 M CA -0.223 55.064 55.300 -0.022 0.000 1.217 179 M CB -0.621 31.974 32.600 -0.009 0.000 1.808 179 M HN 0.303 nan 8.290 nan 0.000 0.458 180 V N 0.151 120.044 119.914 -0.035 0.000 4.251 180 V HA 0.714 4.833 4.120 -0.001 0.000 0.277 180 V C -0.200 175.874 176.094 -0.034 0.000 1.292 180 V CA -0.631 61.638 62.300 -0.051 0.000 0.841 180 V CB 1.403 33.194 31.823 -0.053 0.000 1.273 180 V HN 0.673 nan 8.190 nan 0.000 0.441 181 D N -1.560 118.819 120.400 -0.036 0.000 2.890 181 D HA 0.608 5.248 4.640 -0.001 0.000 0.233 181 D C 0.359 176.653 176.300 -0.011 0.000 1.306 181 D CA 0.099 54.095 54.000 -0.006 0.000 0.929 181 D CB 2.070 42.888 40.800 0.030 0.000 1.512 181 D HN 0.818 nan 8.370 nan 0.000 0.568 182 A N 3.657 126.477 122.820 -0.001 0.000 2.119 182 A HA -0.057 4.263 4.320 -0.001 0.000 0.217 182 A C 1.548 179.120 177.584 -0.020 0.000 1.153 182 A CA 0.877 52.910 52.037 -0.006 0.000 0.692 182 A CB -0.126 18.880 19.000 0.009 0.000 0.799 182 A HN 0.550 nan 8.150 nan 0.000 0.458 183 M N 0.045 119.638 119.600 -0.012 0.000 2.428 183 M HA 0.026 4.506 4.480 -0.001 0.000 0.239 183 M C 1.697 177.983 176.300 -0.023 0.000 1.121 183 M CA 1.258 56.532 55.300 -0.042 0.000 1.019 183 M CB -1.249 31.332 32.600 -0.031 0.000 1.485 183 M HN 0.538 nan 8.290 nan 0.000 0.484 184 T N -1.394 113.158 114.554 -0.005 0.000 3.007 184 T HA -0.057 4.293 4.350 -0.001 0.000 0.270 184 T C 1.457 176.149 174.700 -0.014 0.000 1.107 184 T CA 1.044 63.146 62.100 0.002 0.000 1.118 184 T CB -0.321 68.527 68.868 -0.032 0.000 0.889 184 T HN 0.218 nan 8.240 nan 0.000 0.506 185 N N 1.726 120.408 118.700 -0.030 0.000 2.494 185 N HA 0.023 4.763 4.740 -0.001 0.000 0.182 185 N C 0.466 175.955 175.510 -0.035 0.000 1.076 185 N CA 0.541 53.572 53.050 -0.031 0.000 0.908 185 N CB -0.021 38.444 38.487 -0.037 0.000 0.967 185 N HN 0.639 nan 8.380 nan 0.000 0.449 186 Q N 0.362 120.133 119.800 -0.047 0.000 2.849 186 Q HA 0.329 4.668 4.340 -0.001 0.000 0.289 186 Q C -2.522 173.459 176.000 -0.031 0.000 1.012 186 Q CA -1.536 54.232 55.803 -0.058 0.000 0.899 186 Q CB 1.367 30.033 28.738 -0.120 0.000 1.235 186 Q HN 0.075 nan 8.270 nan 0.000 0.457 187 P HA -0.070 nan 4.420 nan 0.000 0.267 187 P C -0.811 176.523 177.300 0.058 0.000 1.200 187 P CA -0.467 62.663 63.100 0.049 0.000 0.772 187 P CB 0.568 32.307 31.700 0.065 0.000 0.855 188 L N 4.058 125.329 121.223 0.081 0.000 2.360 188 L HA 0.181 4.520 4.340 -0.001 0.000 0.276 188 L C -0.310 176.674 176.870 0.190 0.000 1.121 188 L CA -0.498 54.384 54.840 0.068 0.000 0.845 188 L CB -0.175 41.826 42.059 -0.096 0.000 1.143 188 L HN 0.215 nan 8.230 nan 0.000 0.452 189 L N 6.605 127.926 121.223 0.163 0.000 2.615 189 L HA 0.333 4.673 4.340 -0.001 0.000 0.271 189 L C 1.159 178.161 176.870 0.220 0.000 1.183 189 L CA 1.622 56.557 54.840 0.159 0.000 0.933 189 L CB 0.111 42.233 42.059 0.105 0.000 1.199 189 L HN 0.908 nan 8.230 nan 0.000 0.487 190 G N 3.247 112.132 108.800 0.142 0.000 2.159 190 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.227 190 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.227 190 G C 0.115 174.944 174.900 -0.118 0.000 0.986 190 G CA 0.212 45.315 45.100 0.005 0.000 0.651 190 G HN 0.585 nan 8.290 nan 0.000 0.523 191 Y N 1.361 121.666 120.300 0.008 0.000 2.781 191 Y HA 0.384 4.933 4.550 -0.001 0.000 0.326 191 Y C 2.160 178.110 175.900 0.082 0.000 1.019 191 Y CA 0.480 58.587 58.100 0.012 0.000 1.372 191 Y CB 0.351 38.816 38.460 0.008 0.000 1.260 191 Y HN 0.167 nan 8.280 nan 0.000 0.546 192 T N 0.227 114.860 114.554 0.131 0.000 2.708 192 T HA -0.153 4.196 4.350 -0.001 0.000 0.266 192 T C 2.073 176.817 174.700 0.073 0.000 1.037 192 T CA 1.427 63.588 62.100 0.102 0.000 1.146 192 T CB 0.012 68.922 68.868 0.070 0.000 0.865 192 T HN 0.287 nan 8.240 nan 0.000 0.435 193 I N 0.535 121.136 120.570 0.052 0.000 2.179 193 I HA -0.153 4.017 4.170 -0.001 0.000 0.242 193 I C 2.227 178.228 176.117 -0.195 0.000 1.088 193 I CA 1.563 62.850 61.300 -0.022 0.000 1.357 193 I CB -1.267 36.751 38.000 0.030 0.000 1.051 193 I HN 0.321 nan 8.210 nan 0.000 0.409 194 Y N 2.322 122.530 120.300 -0.154 0.000 2.097 194 Y HA -0.309 4.241 4.550 -0.001 0.000 0.282 194 Y C 2.750 178.589 175.900 -0.102 0.000 1.152 194 Y CA 2.645 60.672 58.100 -0.121 0.000 1.136 194 Y CB -0.707 37.799 38.460 0.077 0.000 0.975 194 Y HN 0.096 nan 8.280 nan 0.000 0.498 195 T N 1.306 115.834 114.554 -0.042 0.000 2.720 195 T HA -0.251 4.098 4.350 -0.001 0.000 0.268 195 T C 1.884 176.463 174.700 -0.202 0.000 1.037 195 T CA 2.114 64.139 62.100 -0.125 0.000 1.144 195 T CB -0.369 68.541 68.868 0.072 0.000 0.864 195 T HN 0.397 nan 8.240 nan 0.000 0.444 196 M N 0.950 120.457 119.600 -0.154 0.000 2.117 196 M HA -0.062 4.418 4.480 -0.001 0.000 0.262 196 M C 2.841 178.991 176.300 -0.250 0.000 1.065 196 M CA 1.634 56.874 55.300 -0.099 0.000 1.114 196 M CB -0.499 32.155 32.600 0.090 0.000 1.361 196 M HN 0.316 nan 8.290 nan 0.000 0.408 197 A N 0.281 122.722 122.820 -0.632 0.000 1.908 197 A HA -0.170 4.150 4.320 -0.001 0.000 0.218 197 A C 2.150 179.506 177.584 -0.380 0.000 1.181 197 A CA 1.557 53.175 52.037 -0.698 0.000 0.627 197 A CB -0.433 18.054 19.000 -0.855 0.000 0.818 197 A HN 0.270 nan 8.150 nan 0.000 0.445 198 K N -0.497 119.635 120.400 -0.446 0.000 2.097 198 K HA -0.068 4.252 4.320 -0.001 0.000 0.205 198 K C 2.117 178.603 176.600 -0.191 0.000 1.050 198 K CA 1.179 57.264 56.287 -0.337 0.000 0.938 198 K CB -1.100 31.140 32.500 -0.433 0.000 0.718 198 K HN 0.470 nan 8.250 nan 0.000 0.442 199 G N 1.306 110.009 108.800 -0.161 0.000 2.440 199 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.218 199 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.218 199 G C 1.720 176.587 174.900 -0.055 0.000 1.154 199 G CA 1.293 46.342 45.100 -0.084 0.000 0.767 199 G HN 0.370 nan 8.290 nan 0.000 0.552 200 A N 0.373 123.171 122.820 -0.038 0.000 1.908 200 A HA -0.002 4.317 4.320 -0.001 0.000 0.218 200 A C 2.366 179.930 177.584 -0.034 0.000 1.181 200 A CA 1.759 53.794 52.037 -0.004 0.000 0.627 200 A CB -0.487 18.562 19.000 0.082 0.000 0.818 200 A HN 0.407 nan 8.150 nan 0.000 0.445 201 L N 0.089 121.274 121.223 -0.063 0.000 2.046 201 L HA -0.151 4.188 4.340 -0.001 0.000 0.208 201 L C 2.226 179.065 176.870 -0.051 0.000 1.077 201 L CA 2.303 57.108 54.840 -0.059 0.000 0.747 201 L CB -0.748 41.260 42.059 -0.085 0.000 0.896 201 L HN 0.533 nan 8.230 nan 0.000 0.432 202 E N -0.859 119.306 120.200 -0.058 0.000 2.058 202 E HA -0.213 4.136 4.350 -0.001 0.000 0.194 202 E C 2.058 178.636 176.600 -0.036 0.000 0.997 202 E CA 1.083 57.455 56.400 -0.047 0.000 0.801 202 E CB -0.531 29.140 29.700 -0.048 0.000 0.746 202 E HN 0.675 nan 8.360 nan 0.000 0.450 203 G N 1.529 110.308 108.800 -0.034 0.000 2.446 203 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.217 203 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.217 203 G C 1.552 176.438 174.900 -0.024 0.000 1.168 203 G CA 0.825 45.907 45.100 -0.030 0.000 0.771 203 G HN 0.179 nan 8.290 nan 0.000 0.551 204 L N 1.074 122.285 121.223 -0.020 0.000 2.043 204 L HA -0.090 4.250 4.340 -0.001 0.000 0.212 204 L C 2.912 179.777 176.870 -0.009 0.000 1.075 204 L CA 2.775 57.616 54.840 0.001 0.000 0.752 204 L CB -1.074 40.993 42.059 0.014 0.000 0.891 204 L HN 0.225 nan 8.230 nan 0.000 0.432 205 T N -0.299 114.240 114.554 -0.025 0.000 2.684 205 T HA -0.212 4.137 4.350 -0.001 0.000 0.267 205 T C 1.979 176.662 174.700 -0.029 0.000 1.036 205 T CA 1.905 63.986 62.100 -0.033 0.000 1.148 205 T CB -0.223 68.623 68.868 -0.037 0.000 0.863 205 T HN 0.396 nan 8.240 nan 0.000 0.436 206 R N 0.582 121.067 120.500 -0.025 0.000 2.062 206 R HA -0.013 4.326 4.340 -0.001 0.000 0.231 206 R C 2.994 179.283 176.300 -0.019 0.000 1.136 206 R CA 1.433 57.519 56.100 -0.024 0.000 0.948 206 R CB -0.654 29.633 30.300 -0.022 0.000 0.845 206 R HN 0.251 nan 8.270 nan 0.000 0.430 207 S N 0.470 116.162 115.700 -0.013 0.000 2.353 207 S HA -0.168 4.302 4.470 -0.001 0.000 0.222 207 S C 2.086 176.686 174.600 -0.000 0.000 1.035 207 S CA 1.413 59.611 58.200 -0.003 0.000 1.025 207 S CB -0.205 62.998 63.200 0.005 0.000 0.902 207 S HN 0.452 nan 8.310 nan 0.000 0.440 208 A N 1.452 124.272 122.820 0.000 0.000 1.902 208 A HA 0.138 4.457 4.320 -0.001 0.000 0.217 208 A C 2.459 180.029 177.584 -0.023 0.000 1.181 208 A CA 1.994 54.025 52.037 -0.011 0.000 0.623 208 A CB -1.452 17.533 19.000 -0.025 0.000 0.818 208 A HN 0.753 nan 8.150 nan 0.000 0.443 209 A N -0.442 122.360 122.820 -0.030 0.000 1.892 209 A HA -0.160 4.160 4.320 -0.001 0.000 0.218 209 A C 2.177 179.743 177.584 -0.030 0.000 1.188 209 A CA 1.956 53.972 52.037 -0.035 0.000 0.631 209 A CB -0.738 18.238 19.000 -0.041 0.000 0.822 209 A HN 0.679 nan 8.150 nan 0.000 0.447 210 L N -0.444 120.764 121.223 -0.024 0.000 2.046 210 L HA -0.132 4.208 4.340 -0.001 0.000 0.208 210 L C 2.353 179.216 176.870 -0.013 0.000 1.077 210 L CA 2.627 57.455 54.840 -0.020 0.000 0.747 210 L CB -0.436 41.613 42.059 -0.016 0.000 0.896 210 L HN 0.606 nan 8.230 nan 0.000 0.432 211 E N -0.993 119.203 120.200 -0.008 0.000 2.158 211 E HA -0.112 4.238 4.350 -0.001 0.000 0.191 211 E C 1.916 178.512 176.600 -0.006 0.000 0.982 211 E CA 0.668 57.066 56.400 -0.003 0.000 0.823 211 E CB 0.010 29.712 29.700 0.004 0.000 0.766 211 E HN 0.549 nan 8.360 nan 0.000 0.468 212 L N -0.112 121.104 121.223 -0.011 0.000 2.592 212 L HA 0.250 4.590 4.340 -0.001 0.000 0.227 212 L C 2.232 179.101 176.870 -0.001 0.000 1.127 212 L CA 0.173 55.008 54.840 -0.008 0.000 0.884 212 L CB 0.024 42.079 42.059 -0.006 0.000 1.065 212 L HN 0.119 nan 8.230 nan 0.000 0.457 213 A N 1.565 124.380 122.820 -0.008 0.000 1.917 213 A HA -0.133 4.186 4.320 -0.001 0.000 0.219 213 A C 0.009 177.596 177.584 0.005 0.000 1.182 213 A CA 1.671 53.703 52.037 -0.008 0.000 0.633 213 A CB -1.638 17.348 19.000 -0.024 0.000 0.819 213 A HN 0.283 nan 8.150 nan 0.000 0.448 214 P HA -0.104 nan 4.420 nan 0.000 0.219 214 P C 0.990 178.301 177.300 0.019 0.000 1.146 214 P CA 0.848 63.955 63.100 0.012 0.000 0.808 214 P CB -0.089 31.616 31.700 0.009 0.000 0.779 215 L N -1.309 119.922 121.223 0.013 0.000 2.611 215 L HA 0.108 4.448 4.340 -0.001 0.000 0.229 215 L C 0.489 177.391 176.870 0.054 0.000 1.137 215 L CA 0.231 55.077 54.840 0.011 0.000 0.901 215 L CB -0.706 41.331 42.059 -0.037 0.000 1.098 215 L HN -0.003 nan 8.230 nan 0.000 0.456 216 Q N 0.126 119.965 119.800 0.065 0.000 2.481 216 Q HA -0.209 4.130 4.340 -0.001 0.000 0.272 216 Q C -0.217 175.876 176.000 0.155 0.000 1.157 216 Q CA 0.634 56.499 55.803 0.103 0.000 0.935 216 Q CB -1.712 27.106 28.738 0.134 0.000 1.338 216 Q HN 0.507 nan 8.270 nan 0.000 0.494 217 I N 1.224 121.858 120.570 0.107 0.000 2.304 217 I HA 0.252 4.422 4.170 -0.001 0.000 0.291 217 I C 0.610 176.764 176.117 0.061 0.000 1.018 217 I CA -0.258 61.124 61.300 0.136 0.000 1.260 217 I CB 0.925 38.993 38.000 0.112 0.000 1.390 217 I HN 0.008 nan 8.210 nan 0.000 0.475 218 R N 5.069 125.603 120.500 0.057 0.000 2.404 218 R HA 0.655 4.994 4.340 -0.001 0.000 0.291 218 R C -1.074 175.203 176.300 -0.037 0.000 1.025 218 R CA -0.698 55.400 56.100 -0.003 0.000 0.991 218 R CB 1.877 32.172 30.300 -0.008 0.000 1.053 218 R HN 0.358 nan 8.270 nan 0.000 0.479 219 V N 3.720 123.603 119.914 -0.051 0.000 2.409 219 V HA 0.346 4.465 4.120 -0.001 0.000 0.290 219 V C -0.531 175.530 176.094 -0.056 0.000 1.017 219 V CA -0.929 61.330 62.300 -0.068 0.000 0.841 219 V CB 1.336 33.119 31.823 -0.067 0.000 1.003 219 V HN 0.778 nan 8.190 nan 0.000 0.426 220 N N 2.389 121.055 118.700 -0.056 0.000 2.380 220 N HA 0.682 5.422 4.740 -0.001 0.000 0.290 220 N C -0.182 175.305 175.510 -0.038 0.000 1.236 220 N CA -0.396 52.631 53.050 -0.039 0.000 0.780 220 N CB 2.942 41.413 38.487 -0.027 0.000 1.438 220 N HN 0.761 nan 8.380 nan 0.000 0.491 221 G N -0.369 108.415 108.800 -0.026 0.000 2.400 221 G HA2 0.568 4.528 3.960 -0.001 0.000 0.333 221 G HA3 0.568 4.528 3.960 -0.001 0.000 0.333 221 G C -0.923 173.971 174.900 -0.010 0.000 1.143 221 G CA -0.341 44.744 45.100 -0.024 0.000 0.914 221 G HN 0.265 nan 8.290 nan 0.000 0.480 222 V N 0.761 120.668 119.914 -0.010 0.000 2.487 222 V HA 0.740 4.859 4.120 -0.001 0.000 0.298 222 V C 0.447 176.538 176.094 -0.005 0.000 1.028 222 V CA -0.501 61.800 62.300 0.002 0.000 0.860 222 V CB 1.833 33.661 31.823 0.009 0.000 0.991 222 V HN 1.005 nan 8.190 nan 0.000 0.427 223 G N 5.773 114.572 108.800 -0.002 0.000 2.588 223 G HA2 0.660 4.619 3.960 -0.001 0.000 0.312 223 G HA3 0.660 4.619 3.960 -0.001 0.000 0.312 223 G C -3.027 171.874 174.900 0.002 0.000 1.257 223 G CA -1.499 43.597 45.100 -0.005 0.000 0.994 223 G HN 0.486 nan 8.290 nan 0.000 0.498 224 P HA 0.198 nan 4.420 nan 0.000 0.272 224 P C 0.932 178.240 177.300 0.012 0.000 1.230 224 P CA 0.006 63.107 63.100 0.001 0.000 0.788 224 P CB 1.744 33.435 31.700 -0.015 0.000 0.949 225 G N 1.228 110.047 108.800 0.032 0.000 2.680 225 G HA2 0.242 4.202 3.960 -0.001 0.000 0.224 225 G HA3 0.242 4.202 3.960 -0.001 0.000 0.224 225 G C -0.459 174.463 174.900 0.037 0.000 1.454 225 G CA -0.021 45.134 45.100 0.091 0.000 0.900 225 G HN 0.369 nan 8.290 nan 0.000 0.570 226 L N 1.407 122.615 121.223 -0.026 0.000 2.356 226 L HA 0.597 4.936 4.340 -0.001 0.000 0.277 226 L C -1.078 175.758 176.870 -0.056 0.000 0.996 226 L CA -0.442 54.349 54.840 -0.083 0.000 0.822 226 L CB 2.415 44.366 42.059 -0.179 0.000 1.256 226 L HN 0.095 nan 8.230 nan 0.000 0.413 227 S N 1.298 116.973 115.700 -0.043 0.000 2.571 227 S HA 0.363 4.832 4.470 -0.001 0.000 0.284 227 S C -0.020 174.585 174.600 0.008 0.000 1.128 227 S CA -0.695 57.497 58.200 -0.013 0.000 0.970 227 S CB 2.123 65.316 63.200 -0.013 0.000 1.039 227 S HN 0.755 nan 8.310 nan 0.000 0.485 228 V N 0.304 120.242 119.914 0.041 0.000 5.830 228 V HA -0.192 3.928 4.120 -0.001 0.000 0.274 228 V C -0.193 175.961 176.094 0.101 0.000 0.632 228 V CA 0.132 62.476 62.300 0.073 0.000 0.594 228 V CB -2.187 29.664 31.823 0.046 0.000 0.249 228 V HN 0.759 nan 8.190 nan 0.000 0.697 229 L N 3.195 124.515 121.223 0.161 0.000 2.562 229 L HA 0.434 4.773 4.340 -0.001 0.000 0.271 229 L C 0.745 177.781 176.870 0.277 0.000 1.167 229 L CA 0.500 55.466 54.840 0.211 0.000 0.917 229 L CB 0.928 43.123 42.059 0.227 0.000 1.187 229 L HN 0.507 nan 8.230 nan 0.000 0.482 230 V N 5.275 125.286 119.914 0.161 0.000 2.584 230 V HA -0.044 4.076 4.120 -0.001 0.000 0.303 230 V C 0.576 176.732 176.094 0.103 0.000 1.035 230 V CA 0.139 62.500 62.300 0.102 0.000 1.172 230 V CB -0.035 31.843 31.823 0.091 0.000 0.896 230 V HN 0.867 nan 8.190 nan 0.000 0.486 231 D N 3.226 123.576 120.400 -0.084 0.000 3.168 231 D HA 0.056 4.696 4.640 -0.001 0.000 0.255 231 D C 0.052 176.279 176.300 -0.121 0.000 1.314 231 D CA -0.540 53.301 54.000 -0.266 0.000 0.900 231 D CB 0.171 40.514 40.800 -0.762 0.000 1.072 231 D HN 0.717 nan 8.370 nan 0.000 0.487 232 D N 0.750 121.151 120.400 0.001 0.000 3.168 232 D HA 0.177 4.817 4.640 -0.001 0.000 0.255 232 D C 0.625 176.954 176.300 0.048 0.000 1.314 232 D CA -0.448 53.560 54.000 0.013 0.000 0.900 232 D CB -0.306 40.512 40.800 0.030 0.000 1.072 232 D HN 0.445 nan 8.370 nan 0.000 0.487 233 M N -3.598 116.032 119.600 0.050 0.000 2.773 233 M HA 0.579 5.059 4.480 -0.001 0.000 0.270 233 M C -3.021 173.317 176.300 0.063 0.000 1.238 233 M CA -2.133 53.218 55.300 0.084 0.000 0.832 233 M CB 0.980 33.678 32.600 0.162 0.000 1.672 233 M HN -0.424 nan 8.290 nan 0.000 0.480 234 P HA 0.148 nan 4.420 nan 0.000 0.264 234 P C -2.172 175.177 177.300 0.083 0.000 1.179 234 P CA -0.515 62.615 63.100 0.050 0.000 0.763 234 P CB -0.241 31.485 31.700 0.042 0.000 0.806 235 P HA -0.246 nan 4.420 nan 0.000 0.216 235 P C 1.151 178.565 177.300 0.190 0.000 1.153 235 P CA 2.119 65.294 63.100 0.125 0.000 0.858 235 P CB -0.210 31.533 31.700 0.073 0.000 0.789 236 A N -1.015 121.864 122.820 0.099 0.000 1.930 236 A HA -0.088 4.232 4.320 -0.001 0.000 0.215 236 A C 2.293 179.879 177.584 0.003 0.000 1.176 236 A CA 1.278 53.347 52.037 0.052 0.000 0.632 236 A CB -1.520 17.493 19.000 0.022 0.000 0.819 236 A HN 0.007 nan 8.150 nan 0.000 0.445 237 V N -1.757 118.158 119.914 0.001 0.000 2.287 237 V HA -0.293 3.827 4.120 -0.001 0.000 0.248 237 V C 2.199 178.216 176.094 -0.129 0.000 1.053 237 V CA 2.068 64.299 62.300 -0.115 0.000 1.027 237 V CB -1.057 30.747 31.823 -0.031 0.000 0.646 237 V HN 0.863 nan 8.190 nan 0.000 0.447 238 W N 1.140 122.395 121.300 -0.075 0.000 2.333 238 W HA -0.180 4.480 4.660 -0.001 0.000 0.316 238 W C 2.511 179.016 176.519 -0.025 0.000 1.215 238 W CA 2.081 59.428 57.345 0.003 0.000 1.278 238 W CB -0.200 29.274 29.460 0.023 0.000 1.154 238 W HN 0.146 nan 8.180 nan 0.000 0.486 239 E N -0.099 120.102 120.200 0.002 0.000 2.070 239 E HA -0.200 4.150 4.350 -0.001 0.000 0.197 239 E C 2.344 178.818 176.600 -0.210 0.000 1.004 239 E CA 1.784 58.079 56.400 -0.174 0.000 0.805 239 E CB -1.415 28.276 29.700 -0.015 0.000 0.744 239 E HN 0.447 nan 8.360 nan 0.000 0.451 240 G N 0.435 109.128 108.800 -0.179 0.000 2.491 240 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.218 240 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.218 240 G C 1.409 176.203 174.900 -0.177 0.000 1.180 240 G CA 1.553 46.535 45.100 -0.196 0.000 0.774 240 G HN 0.404 nan 8.290 nan 0.000 0.562 241 H N -0.474 118.524 119.070 -0.119 0.000 2.256 241 H HA 0.002 4.557 4.556 -0.001 0.000 0.299 241 H C 2.796 177.962 175.328 -0.271 0.000 1.071 241 H CA 1.136 57.096 56.048 -0.148 0.000 1.280 241 H CB -0.042 29.657 29.762 -0.105 0.000 1.370 241 H HN 0.176 nan 8.280 nan 0.000 0.490 242 R N 0.761 121.098 120.500 -0.270 0.000 2.261 242 R HA -0.245 4.095 4.340 -0.001 0.000 0.252 242 R C 2.318 178.442 176.300 -0.293 0.000 1.116 242 R CA 2.289 58.136 56.100 -0.423 0.000 0.942 242 R CB -0.643 29.249 30.300 -0.680 0.000 0.932 242 R HN 0.450 nan 8.270 nan 0.000 0.441 243 S N -0.453 115.114 115.700 -0.221 0.000 2.607 243 S HA 0.049 4.518 4.470 -0.001 0.000 0.224 243 S C 1.159 175.694 174.600 -0.109 0.000 0.969 243 S CA 0.312 58.423 58.200 -0.148 0.000 0.927 243 S CB 0.124 63.257 63.200 -0.113 0.000 0.772 243 S HN 0.165 nan 8.310 nan 0.000 0.533 244 K N 1.457 121.781 120.400 -0.126 0.000 2.288 244 K HA 0.199 4.519 4.320 -0.001 0.000 0.201 244 K C 0.420 176.966 176.600 -0.090 0.000 1.048 244 K CA 0.143 56.395 56.287 -0.058 0.000 0.956 244 K CB -0.673 31.837 32.500 0.016 0.000 0.746 244 K HN 0.335 nan 8.250 nan 0.000 0.461 245 V N 4.149 123.907 119.914 -0.261 0.000 2.485 245 V HA -0.014 4.106 4.120 -0.001 0.000 0.287 245 V C -1.455 174.591 176.094 -0.081 0.000 1.022 245 V CA -0.714 61.472 62.300 -0.188 0.000 1.067 245 V CB 0.789 32.467 31.823 -0.240 0.000 0.967 245 V HN 0.050 nan 8.190 nan 0.000 0.479 246 P HA -0.091 nan 4.420 nan 0.000 0.215 246 P C 0.413 177.639 177.300 -0.123 0.000 1.157 246 P CA 0.507 63.574 63.100 -0.054 0.000 0.868 246 P CB 0.156 31.835 31.700 -0.035 0.000 0.788 247 L N 0.272 121.371 121.223 -0.205 0.000 2.385 247 L HA 0.112 4.451 4.340 -0.001 0.000 0.281 247 L C -0.068 176.559 176.870 -0.406 0.000 1.106 247 L CA -0.107 54.457 54.840 -0.460 0.000 0.856 247 L CB -1.562 40.124 42.059 -0.623 0.000 1.186 247 L HN 0.166 nan 8.230 nan 0.000 0.453 248 Y N 2.059 122.333 120.300 -0.042 0.000 4.784 248 Y HA -0.370 4.180 4.550 -0.000 0.000 0.278 248 Y C 1.182 177.038 175.900 -0.074 0.000 0.980 248 Y CA 0.674 58.743 58.100 -0.051 0.000 1.845 248 Y CB -2.353 36.078 38.460 -0.048 0.000 1.177 248 Y HN 0.709 nan 8.280 nan 0.000 0.460 249 Q N -0.439 119.371 119.800 0.016 0.000 2.453 249 Q HA -0.224 4.116 4.340 -0.001 0.000 0.294 249 Q C 0.195 176.135 176.000 -0.099 0.000 1.295 249 Q CA 1.717 57.485 55.803 -0.059 0.000 0.853 249 Q CB -1.164 27.541 28.738 -0.055 0.000 1.193 249 Q HN 0.832 nan 8.270 nan 0.000 0.461 250 R N -1.153 119.300 120.500 -0.077 0.000 2.710 250 R HA 0.595 4.935 4.340 -0.001 0.000 0.270 250 R C -1.204 175.029 176.300 -0.112 0.000 1.021 250 R CA -0.959 55.062 56.100 -0.132 0.000 0.889 250 R CB 1.121 31.378 30.300 -0.072 0.000 1.243 250 R HN 0.026 nan 8.270 nan 0.000 0.464 251 D N 1.237 121.550 120.400 -0.144 0.000 2.361 251 D HA 0.040 4.679 4.640 -0.001 0.000 0.239 251 D C -0.059 176.232 176.300 -0.015 0.000 1.200 251 D CA -0.281 53.665 54.000 -0.089 0.000 0.915 251 D CB 0.908 41.670 40.800 -0.065 0.000 1.170 251 D HN 0.626 nan 8.370 nan 0.000 0.444 252 S N -0.228 115.473 115.700 0.001 0.000 2.634 252 S HA 0.360 4.830 4.470 -0.001 0.000 0.261 252 S C 0.387 175.002 174.600 0.026 0.000 1.271 252 S CA -0.641 57.576 58.200 0.027 0.000 0.985 252 S CB 0.762 63.980 63.200 0.030 0.000 0.968 252 S HN 0.715 nan 8.310 nan 0.000 0.568 253 S N 0.253 115.967 115.700 0.023 0.000 2.693 253 S HA 0.672 5.142 4.470 -0.001 0.000 0.276 253 S C 1.272 175.884 174.600 0.020 0.000 1.192 253 S CA -0.462 57.751 58.200 0.022 0.000 0.994 253 S CB 0.722 63.928 63.200 0.011 0.000 1.012 253 S HN 1.268 nan 8.310 nan 0.000 0.550 254 A N 1.330 124.161 122.820 0.019 0.000 1.877 254 A HA 0.179 4.499 4.320 -0.001 0.000 0.216 254 A C 2.415 180.010 177.584 0.018 0.000 1.186 254 A CA 1.806 53.854 52.037 0.018 0.000 0.620 254 A CB -1.779 17.232 19.000 0.018 0.000 0.822 254 A HN 1.401 nan 8.150 nan 0.000 0.443 255 A N -0.181 122.649 122.820 0.018 0.000 1.908 255 A HA -0.229 4.091 4.320 -0.001 0.000 0.218 255 A C 1.858 179.455 177.584 0.022 0.000 1.181 255 A CA 1.823 53.871 52.037 0.019 0.000 0.627 255 A CB -0.646 18.363 19.000 0.016 0.000 0.818 255 A HN 0.648 nan 8.150 nan 0.000 0.445 256 E N -0.690 119.522 120.200 0.020 0.000 2.209 256 E HA -0.128 4.222 4.350 -0.001 0.000 0.196 256 E C 1.790 178.407 176.600 0.029 0.000 0.993 256 E CA 1.282 57.698 56.400 0.027 0.000 0.819 256 E CB -0.136 29.585 29.700 0.035 0.000 0.745 256 E HN 0.503 nan 8.360 nan 0.000 0.477 257 V N 0.227 120.156 119.914 0.025 0.000 2.492 257 V HA -0.158 3.962 4.120 -0.001 0.000 0.241 257 V C 2.332 178.442 176.094 0.027 0.000 1.041 257 V CA 1.443 63.757 62.300 0.024 0.000 1.057 257 V CB -0.084 31.749 31.823 0.016 0.000 0.711 257 V HN 0.312 nan 8.190 nan 0.000 0.468 258 S N 0.230 115.945 115.700 0.025 0.000 2.399 258 S HA -0.245 4.225 4.470 -0.001 0.000 0.231 258 S C 1.574 176.197 174.600 0.038 0.000 1.022 258 S CA 1.593 59.809 58.200 0.025 0.000 0.983 258 S CB -0.568 62.644 63.200 0.021 0.000 0.803 258 S HN 0.543 nan 8.310 nan 0.000 0.480 259 D N 1.608 122.034 120.400 0.045 0.000 2.182 259 D HA -0.048 4.592 4.640 -0.001 0.000 0.201 259 D C 2.054 178.413 176.300 0.099 0.000 0.986 259 D CA 1.000 55.038 54.000 0.063 0.000 0.847 259 D CB -0.464 40.364 40.800 0.045 0.000 0.942 259 D HN 0.386 nan 8.370 nan 0.000 0.467 260 V N 0.515 120.479 119.914 0.084 0.000 2.307 260 V HA -0.193 3.927 4.120 -0.001 0.000 0.245 260 V C 2.688 178.866 176.094 0.140 0.000 1.045 260 V CA 0.919 63.291 62.300 0.121 0.000 1.024 260 V CB -0.535 31.333 31.823 0.075 0.000 0.651 260 V HN 0.048 nan 8.190 nan 0.000 0.449 261 V N 0.007 119.964 119.914 0.072 0.000 2.252 261 V HA -0.295 3.824 4.120 -0.001 0.000 0.249 261 V C 2.309 178.415 176.094 0.019 0.000 1.056 261 V CA 2.312 64.631 62.300 0.031 0.000 1.022 261 V CB -0.642 31.181 31.823 -0.000 0.000 0.641 261 V HN 0.403 nan 8.190 nan 0.000 0.445 262 I N -0.670 119.922 120.570 0.036 0.000 2.208 262 I HA -0.243 3.927 4.170 -0.001 0.000 0.245 262 I C 2.172 178.333 176.117 0.073 0.000 1.097 262 I CA 1.692 63.010 61.300 0.030 0.000 1.363 262 I CB -0.641 37.390 38.000 0.053 0.000 1.051 262 I HN 0.360 nan 8.210 nan 0.000 0.413 263 F N 0.631 120.587 119.950 0.010 0.000 2.134 263 F HA -0.191 4.336 4.527 -0.001 0.000 0.299 263 F C 2.146 177.958 175.800 0.020 0.000 1.097 263 F CA 1.631 59.643 58.000 0.019 0.000 1.264 263 F CB -0.361 38.650 39.000 0.018 0.000 1.001 263 F HN -0.059 nan 8.300 nan 0.000 0.479 264 L N -0.821 120.320 121.223 -0.136 0.000 2.201 264 L HA -0.231 4.108 4.340 -0.001 0.000 0.212 264 L C 2.331 179.070 176.870 -0.218 0.000 1.105 264 L CA 0.779 55.483 54.840 -0.227 0.000 0.775 264 L CB -0.696 41.348 42.059 -0.026 0.000 0.913 264 L HN 0.296 nan 8.230 nan 0.000 0.440 265 C N -0.798 118.412 119.300 -0.150 0.000 2.495 265 C HA 0.004 4.464 4.460 -0.001 0.000 0.275 265 C C 1.905 176.855 174.990 -0.067 0.000 1.392 265 C CA -0.037 58.922 59.018 -0.097 0.000 1.766 265 C CB -0.838 26.833 27.740 -0.115 0.000 1.933 265 C HN 0.572 nan 8.230 nan 0.000 0.519 266 S N 1.306 116.922 115.700 -0.140 0.000 2.593 266 S HA 0.130 4.600 4.470 -0.001 0.000 0.269 266 S C 1.161 175.674 174.600 -0.145 0.000 1.334 266 S CA 0.378 58.516 58.200 -0.104 0.000 1.015 266 S CB 0.843 63.983 63.200 -0.100 0.000 0.912 266 S HN 0.589 nan 8.310 nan 0.000 0.541 267 S N 1.270 116.927 115.700 -0.072 0.000 2.474 267 S HA -0.040 4.429 4.470 -0.001 0.000 0.235 267 S C 1.344 175.908 174.600 -0.060 0.000 0.997 267 S CA 0.522 58.689 58.200 -0.054 0.000 0.949 267 S CB -0.498 62.685 63.200 -0.028 0.000 0.766 267 S HN 0.778 nan 8.310 nan 0.000 0.517 268 K N 0.933 121.282 120.400 -0.085 0.000 2.439 268 K HA 0.198 4.518 4.320 -0.001 0.000 0.197 268 K C 1.341 177.877 176.600 -0.107 0.000 1.041 268 K CA 0.768 57.033 56.287 -0.038 0.000 0.970 268 K CB -0.146 32.400 32.500 0.077 0.000 0.773 268 K HN 0.529 nan 8.250 nan 0.000 0.479 269 A N 1.297 123.934 122.820 -0.305 0.000 2.500 269 A HA 0.034 4.354 4.320 -0.001 0.000 0.267 269 A C 1.194 178.717 177.584 -0.102 0.000 1.290 269 A CA -0.314 51.539 52.037 -0.306 0.000 0.928 269 A CB -0.139 18.434 19.000 -0.710 0.000 1.066 269 A HN 0.249 nan 8.150 nan 0.000 0.516 270 K N -1.625 118.757 120.400 -0.029 0.000 2.525 270 K HA -0.019 4.300 4.320 -0.001 0.000 0.192 270 K C 0.798 177.460 176.600 0.104 0.000 1.029 270 K CA 0.809 57.110 56.287 0.023 0.000 1.029 270 K CB -0.299 32.218 32.500 0.029 0.000 0.814 270 K HN 0.371 nan 8.250 nan 0.000 0.503 271 Y N 1.408 121.701 120.300 -0.012 0.000 2.449 271 Y HA 0.351 4.900 4.550 -0.001 0.000 0.254 271 Y C 0.093 175.998 175.900 0.008 0.000 1.140 271 Y CA -1.005 57.099 58.100 0.005 0.000 1.272 271 Y CB 0.580 39.049 38.460 0.015 0.000 1.114 271 Y HN -0.086 nan 8.280 nan 0.000 0.525 272 I N 1.093 121.684 120.570 0.035 0.000 2.352 272 I HA 0.224 4.393 4.170 -0.001 0.000 0.290 272 I C 0.214 176.295 176.117 -0.059 0.000 1.036 272 I CA 0.194 61.490 61.300 -0.006 0.000 1.336 272 I CB 0.917 38.939 38.000 0.036 0.000 1.407 272 I HN -0.056 nan 8.210 nan 0.000 0.497 273 T N 3.503 118.007 114.554 -0.085 0.000 2.932 273 T HA 0.529 4.879 4.350 -0.001 0.000 0.318 273 T C 0.335 174.997 174.700 -0.063 0.000 1.265 273 T CA 0.265 62.320 62.100 -0.075 0.000 1.036 273 T CB 1.502 70.314 68.868 -0.092 0.000 1.209 273 T HN 0.961 nan 8.240 nan 0.000 0.484 274 G N 2.178 110.949 108.800 -0.048 0.000 2.153 274 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.252 274 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.252 274 G C 0.218 175.101 174.900 -0.029 0.000 0.994 274 G CA 1.021 46.097 45.100 -0.039 0.000 0.698 274 G HN 1.478 nan 8.290 nan 0.000 0.521 275 T N -2.562 111.979 114.554 -0.022 0.000 2.912 275 T HA 0.642 4.992 4.350 -0.001 0.000 0.288 275 T C -0.025 174.671 174.700 -0.007 0.000 1.030 275 T CA -0.290 61.804 62.100 -0.009 0.000 1.020 275 T CB 2.472 71.343 68.868 0.005 0.000 1.056 275 T HN 0.643 nan 8.240 nan 0.000 0.480 276 C N 2.881 122.178 119.300 -0.005 0.000 2.345 276 C HA 0.717 5.176 4.460 -0.001 0.000 0.323 276 C C -0.080 174.914 174.990 0.006 0.000 1.276 276 C CA -0.700 58.316 59.018 -0.004 0.000 1.543 276 C CB 0.607 28.338 27.740 -0.014 0.000 2.211 276 C HN 0.818 nan 8.230 nan 0.000 0.493 277 V N 4.556 124.479 119.914 0.014 0.000 2.347 277 V HA 0.287 4.406 4.120 -0.001 0.000 0.280 277 V C 0.138 176.240 176.094 0.014 0.000 1.021 277 V CA -0.567 61.745 62.300 0.022 0.000 0.847 277 V CB 1.023 32.873 31.823 0.044 0.000 0.990 277 V HN 0.791 nan 8.190 nan 0.000 0.444 278 K N 3.395 123.800 120.400 0.008 0.000 2.350 278 K HA 0.440 4.760 4.320 -0.001 0.000 0.279 278 K C -0.663 175.943 176.600 0.011 0.000 1.027 278 K CA -0.252 56.039 56.287 0.007 0.000 0.969 278 K CB 1.319 33.821 32.500 0.002 0.000 0.954 278 K HN 0.467 nan 8.250 nan 0.000 0.474 279 V N 4.026 123.948 119.914 0.014 0.000 2.315 279 V HA 0.060 4.180 4.120 -0.001 0.000 0.265 279 V C -0.340 175.767 176.094 0.021 0.000 1.019 279 V CA -0.483 61.827 62.300 0.017 0.000 0.824 279 V CB 0.433 32.268 31.823 0.020 0.000 1.072 279 V HN 0.930 nan 8.190 nan 0.000 0.448 280 D N 1.571 121.985 120.400 0.023 0.000 2.530 280 D HA 0.144 4.783 4.640 -0.001 0.000 0.253 280 D C 1.309 177.632 176.300 0.038 0.000 1.338 280 D CA 0.406 54.433 54.000 0.045 0.000 0.806 280 D CB 0.529 41.373 40.800 0.073 0.000 1.160 280 D HN 0.643 nan 8.370 nan 0.000 0.514 281 G N 0.663 109.460 108.800 -0.005 0.000 2.233 281 G HA2 -0.084 3.875 3.960 -0.001 0.000 0.270 281 G HA3 -0.084 3.875 3.960 -0.001 0.000 0.270 281 G C 1.279 176.150 174.900 -0.049 0.000 1.011 281 G CA 0.843 45.905 45.100 -0.064 0.000 0.762 281 G HN 1.472 nan 8.290 nan 0.000 0.511 282 G N -1.969 106.830 108.800 -0.003 0.000 2.143 282 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.249 282 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.249 282 G C 0.902 175.849 174.900 0.078 0.000 0.981 282 G CA 1.161 46.267 45.100 0.009 0.000 0.665 282 G HN 1.398 nan 8.290 nan 0.000 0.528 283 Y N 2.555 122.822 120.300 -0.055 0.000 2.207 283 Y HA -0.162 4.388 4.550 -0.000 0.000 0.287 283 Y C 2.835 178.713 175.900 -0.036 0.000 1.156 283 Y CA 2.274 60.347 58.100 -0.046 0.000 1.182 283 Y CB -0.551 37.881 38.460 -0.046 0.000 0.979 283 Y HN 0.644 nan 8.280 nan 0.000 0.521 284 S N -0.660 115.001 115.700 -0.065 0.000 2.500 284 S HA -0.129 4.340 4.470 -0.001 0.000 0.239 284 S C 1.722 176.256 174.600 -0.110 0.000 0.989 284 S CA 1.224 59.338 58.200 -0.143 0.000 0.951 284 S CB -0.904 62.250 63.200 -0.077 0.000 0.759 284 S HN 0.498 nan 8.310 nan 0.000 0.523 285 L N 2.037 123.222 121.223 -0.063 0.000 2.558 285 L HA 0.150 4.490 4.340 -0.001 0.000 0.225 285 L C 1.387 178.228 176.870 -0.048 0.000 1.128 285 L CA 0.318 55.130 54.840 -0.046 0.000 0.868 285 L CB -0.933 41.111 42.059 -0.025 0.000 1.006 285 L HN 0.440 nan 8.230 nan 0.000 0.454 286 T N -0.590 113.922 114.554 -0.070 0.000 2.847 286 T HA 0.585 4.934 4.350 -0.001 0.000 0.279 286 T C 0.017 174.670 174.700 -0.078 0.000 0.984 286 T CA -0.759 61.311 62.100 -0.050 0.000 0.988 286 T CB 1.741 70.610 68.868 0.001 0.000 1.040 286 T HN 0.323 nan 8.240 nan 0.000 0.528 287 R N -0.176 120.299 120.500 -0.043 0.000 2.799 287 R HA 0.797 5.137 4.340 -0.001 0.000 0.270 287 R C -0.398 175.893 176.300 -0.015 0.000 1.010 287 R CA -1.274 54.803 56.100 -0.039 0.000 0.916 287 R CB 1.086 31.369 30.300 -0.028 0.000 1.228 287 R HN 0.790 nan 8.270 nan 0.000 0.469 288 A N 0.000 122.814 122.820 -0.011 0.000 2.254 288 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 288 A CA 0.000 52.041 52.037 0.006 0.000 0.836 288 A CB 0.000 19.005 19.000 0.008 0.000 0.831 288 A HN 0.000 nan 8.150 nan 0.000 0.486