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 3nfw_1_B DATA FIRST_RESID 1 DATA SEQUENCE VTAEAIDQRT FRRVLGQFCT GVTIITTVHE GNPVGFACQS FAALSLDPPL DATA SEQUENCE VLFCPTKVSR SWKAIEASGR FCVNILHEKQ QHVSARFGSR EPDKFAGIDW DATA SEQUENCE RPSDLGSPII DGSLAHIDCT VHDVHDGGDH FVVFGKVHGL SEVPERKPRP DATA SEQUENCE LLFYRGEYTG IEPEKNTPAQ WRDDLEAFLT AT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.088 176.094 -0.010 0.000 1.182 1 V CA 0.000 62.295 62.300 -0.008 0.000 1.235 1 V CB 0.000 31.819 31.823 -0.007 0.000 1.184 2 T N 4.556 119.104 114.554 -0.011 0.000 2.779 2 T HA 0.614 4.963 4.350 -0.003 0.000 0.296 2 T C 0.295 174.987 174.700 -0.013 0.000 0.938 2 T CA 0.435 62.526 62.100 -0.014 0.000 1.119 2 T CB 1.161 70.020 68.868 -0.016 0.000 0.891 2 T HN 1.082 nan 8.240 nan 0.000 0.526 3 A N 3.935 126.746 122.820 -0.014 0.000 2.318 3 A HA 0.597 4.915 4.320 -0.003 0.000 0.324 3 A C -0.115 177.460 177.584 -0.015 0.000 1.170 3 A CA -0.842 51.188 52.037 -0.012 0.000 0.810 3 A CB 0.750 19.744 19.000 -0.009 0.000 1.198 3 A HN 0.828 nan 8.150 nan 0.000 0.484 4 E N 1.824 122.017 120.200 -0.013 0.000 2.255 4 E HA 0.484 4.833 4.350 -0.003 0.000 0.245 4 E C 0.241 176.837 176.600 -0.007 0.000 0.909 4 E CA -0.223 56.169 56.400 -0.015 0.000 0.747 4 E CB 1.605 31.294 29.700 -0.017 0.000 1.215 4 E HN 0.716 nan 8.360 nan 0.000 0.424 5 A N 3.690 126.508 122.820 -0.003 0.000 2.312 5 A HA 0.201 4.520 4.320 -0.003 0.000 0.215 5 A C 0.371 177.964 177.584 0.015 0.000 1.256 5 A CA -0.005 52.035 52.037 0.005 0.000 0.966 5 A CB 0.671 19.675 19.000 0.006 0.000 1.053 5 A HN 0.392 nan 8.150 nan 0.000 0.510 6 I N 1.771 122.352 120.570 0.018 0.000 2.312 6 I HA 0.227 4.395 4.170 -0.003 0.000 0.290 6 I C -0.653 175.486 176.117 0.037 0.000 1.008 6 I CA -0.749 60.577 61.300 0.043 0.000 1.226 6 I CB 0.592 38.638 38.000 0.076 0.000 1.371 6 I HN 0.226 nan 8.210 nan 0.000 0.468 7 D N 4.707 125.135 120.400 0.047 0.000 2.390 7 D HA 0.072 4.710 4.640 -0.003 0.000 0.249 7 D C 1.107 177.448 176.300 0.068 0.000 1.144 7 D CA 0.091 54.115 54.000 0.041 0.000 0.880 7 D CB 1.162 41.984 40.800 0.036 0.000 1.182 7 D HN 0.467 nan 8.370 nan 0.000 0.451 8 Q N 2.362 122.186 119.800 0.041 0.000 2.123 8 Q HA -0.118 4.221 4.340 -0.003 0.000 0.199 8 Q C 1.884 177.945 176.000 0.102 0.000 0.966 8 Q CA 0.903 56.736 55.803 0.050 0.000 0.845 8 Q CB 0.160 28.895 28.738 -0.005 0.000 0.907 8 Q HN 0.498 nan 8.270 nan 0.000 0.439 9 R N -0.127 120.415 120.500 0.069 0.000 2.081 9 R HA -0.085 4.254 4.340 -0.003 0.000 0.235 9 R C 2.337 178.681 176.300 0.073 0.000 1.131 9 R CA 1.718 57.856 56.100 0.063 0.000 0.960 9 R CB -0.355 29.967 30.300 0.036 0.000 0.856 9 R HN 0.184 nan 8.270 nan 0.000 0.436 10 T N 0.899 115.499 114.554 0.076 0.000 2.746 10 T HA -0.161 4.188 4.350 -0.003 0.000 0.267 10 T C 1.406 176.160 174.700 0.089 0.000 1.039 10 T CA 1.284 63.421 62.100 0.063 0.000 1.142 10 T CB -0.332 68.567 68.868 0.053 0.000 0.866 10 T HN 0.193 nan 8.240 nan 0.000 0.444 11 F N 2.216 122.163 119.950 -0.006 0.000 2.095 11 F HA -0.156 4.370 4.527 -0.001 0.000 0.298 11 F C 2.529 178.328 175.800 -0.000 0.000 1.104 11 F CA 1.391 59.387 58.000 -0.005 0.000 1.232 11 F CB -0.054 38.942 39.000 -0.007 0.000 0.987 11 F HN -0.063 nan 8.300 nan 0.000 0.475 12 R N -0.256 120.398 120.500 0.257 0.000 2.081 12 R HA -0.152 4.187 4.340 -0.003 0.000 0.235 12 R C 2.427 178.738 176.300 0.018 0.000 1.131 12 R CA 1.485 57.678 56.100 0.155 0.000 0.960 12 R CB -0.502 29.888 30.300 0.149 0.000 0.856 12 R HN 0.303 nan 8.270 nan 0.000 0.436 13 R N 0.585 121.084 120.500 -0.002 0.000 2.070 13 R HA -0.106 4.233 4.340 -0.003 0.000 0.233 13 R C 2.204 178.454 176.300 -0.083 0.000 1.137 13 R CA 1.452 57.524 56.100 -0.048 0.000 0.945 13 R CB -0.139 30.141 30.300 -0.033 0.000 0.845 13 R HN 0.028 nan 8.270 nan 0.000 0.430 14 V N 1.067 120.924 119.914 -0.095 0.000 2.307 14 V HA -0.214 3.904 4.120 -0.003 0.000 0.245 14 V C 2.291 178.298 176.094 -0.144 0.000 1.045 14 V CA 1.195 63.427 62.300 -0.114 0.000 1.024 14 V CB -0.388 31.366 31.823 -0.115 0.000 0.651 14 V HN 0.354 nan 8.190 nan 0.000 0.449 15 L N 0.935 122.005 121.223 -0.255 0.000 2.265 15 L HA -0.061 4.278 4.340 -0.003 0.000 0.215 15 L C 2.511 179.356 176.870 -0.042 0.000 1.117 15 L CA 2.105 56.805 54.840 -0.233 0.000 0.782 15 L CB -1.854 39.922 42.059 -0.472 0.000 0.914 15 L HN 0.489 nan 8.230 nan 0.000 0.441 16 G N -1.313 107.457 108.800 -0.050 0.000 2.559 16 G HA2 -0.210 3.748 3.960 -0.003 0.000 0.216 16 G HA3 -0.210 3.748 3.960 -0.003 0.000 0.216 16 G C 1.411 176.272 174.900 -0.065 0.000 1.126 16 G CA -0.053 45.020 45.100 -0.045 0.000 0.778 16 G HN 0.359 nan 8.290 nan 0.000 0.543 17 Q N -0.701 119.093 119.800 -0.010 0.000 2.369 17 Q HA 0.020 4.358 4.340 -0.003 0.000 0.206 17 Q C 0.162 176.348 176.000 0.309 0.000 0.963 17 Q CA 0.034 55.910 55.803 0.122 0.000 0.894 17 Q CB 0.007 28.799 28.738 0.090 0.000 0.965 17 Q HN 0.517 nan 8.270 nan 0.000 0.475 18 F N 1.285 121.293 119.950 0.096 0.000 2.404 18 F HA 0.105 4.632 4.527 -0.001 0.000 0.359 18 F C 0.104 175.993 175.800 0.149 0.000 1.134 18 F CA -1.018 57.038 58.000 0.093 0.000 1.160 18 F CB 0.319 39.334 39.000 0.024 0.000 1.186 18 F HN -0.074 nan 8.300 nan 0.000 0.526 19 C N 5.761 124.903 119.300 -0.263 0.000 2.652 19 C HA 0.659 5.117 4.460 -0.003 0.000 0.412 19 C C 0.409 175.185 174.990 -0.356 0.000 1.294 19 C CA 0.426 59.336 59.018 -0.180 0.000 2.127 19 C CB -0.634 26.930 27.740 -0.293 0.000 2.691 19 C HN 0.985 nan 8.230 nan 0.000 0.615 20 T N 2.715 117.230 114.554 -0.065 0.000 2.864 20 T HA 0.676 5.024 4.350 -0.003 0.000 0.299 20 T C 0.150 174.889 174.700 0.064 0.000 1.166 20 T CA 0.014 62.113 62.100 -0.001 0.000 1.007 20 T CB 1.136 70.086 68.868 0.137 0.000 1.219 20 T HN 1.098 nan 8.240 nan 0.000 0.506 21 G N -0.119 108.718 108.800 0.063 0.000 2.631 21 G HA2 0.523 4.482 3.960 -0.003 0.000 0.271 21 G HA3 0.523 4.482 3.960 -0.003 0.000 0.271 21 G C -0.886 174.060 174.900 0.077 0.000 1.302 21 G CA -0.593 44.548 45.100 0.068 0.000 1.002 21 G HN 0.942 nan 8.290 nan 0.000 0.519 22 V N 0.085 120.019 119.914 0.035 0.000 2.531 22 V HA 0.593 4.712 4.120 -0.003 0.000 0.301 22 V C 0.285 176.312 176.094 -0.110 0.000 1.034 22 V CA -0.431 61.859 62.300 -0.016 0.000 0.865 22 V CB 1.580 33.431 31.823 0.046 0.000 0.995 22 V HN 1.160 nan 8.190 nan 0.000 0.424 23 T N 2.804 117.237 114.554 -0.202 0.000 2.912 23 T HA 0.768 5.116 4.350 -0.003 0.000 0.288 23 T C -0.797 173.652 174.700 -0.418 0.000 1.030 23 T CA -0.763 61.141 62.100 -0.326 0.000 1.020 23 T CB 1.807 70.400 68.868 -0.457 0.000 1.056 23 T HN 0.273 nan 8.240 nan 0.000 0.480 24 I N 2.802 123.092 120.570 -0.466 0.000 2.355 24 I HA 0.408 4.576 4.170 -0.003 0.000 0.288 24 I C -0.218 175.564 176.117 -0.559 0.000 0.999 24 I CA -1.185 59.736 61.300 -0.631 0.000 1.163 24 I CB 1.091 38.614 38.000 -0.796 0.000 1.316 24 I HN 0.722 nan 8.210 nan 0.000 0.454 25 I N 6.230 126.396 120.570 -0.672 0.000 2.336 25 I HA 0.358 4.526 4.170 -0.003 0.000 0.292 25 I C 0.470 176.475 176.117 -0.187 0.000 0.991 25 I CA -0.227 60.780 61.300 -0.489 0.000 1.227 25 I CB 1.803 39.310 38.000 -0.822 0.000 1.366 25 I HN 0.624 nan 8.210 nan 0.000 0.466 26 T N 1.053 115.594 114.554 -0.022 0.000 2.906 26 T HA 0.727 5.076 4.350 -0.003 0.000 0.295 26 T C -0.487 174.288 174.700 0.126 0.000 1.075 26 T CA -0.661 61.489 62.100 0.083 0.000 1.005 26 T CB 2.523 71.424 68.868 0.055 0.000 1.136 26 T HN 0.565 nan 8.240 nan 0.000 0.498 27 T N -0.288 114.321 114.554 0.092 0.000 2.731 27 T HA 0.612 4.960 4.350 -0.003 0.000 0.300 27 T C -1.797 172.890 174.700 -0.022 0.000 1.283 27 T CA -0.506 61.635 62.100 0.068 0.000 1.005 27 T CB 1.655 70.596 68.868 0.122 0.000 1.420 27 T HN 0.740 nan 8.240 nan 0.000 0.503 28 V N 2.442 122.359 119.914 0.004 0.000 2.495 28 V HA 0.668 4.787 4.120 -0.003 0.000 0.298 28 V C -1.057 175.090 176.094 0.088 0.000 1.031 28 V CA -0.535 61.761 62.300 -0.007 0.000 0.871 28 V CB 1.371 33.190 31.823 -0.007 0.000 0.988 28 V HN 0.959 nan 8.190 nan 0.000 0.432 29 H N 2.816 121.862 119.070 -0.040 0.000 2.877 29 H HA 0.386 4.941 4.556 -0.002 0.000 0.347 29 H C -0.023 175.287 175.328 -0.030 0.000 1.042 29 H CA -0.520 55.509 56.048 -0.032 0.000 1.276 29 H CB 1.305 31.047 29.762 -0.033 0.000 1.681 29 H HN 0.792 nan 8.280 nan 0.000 0.521 30 E N 3.513 123.449 120.200 -0.439 0.000 2.328 30 E HA -0.259 4.089 4.350 -0.003 0.000 0.233 30 E C 0.758 177.264 176.600 -0.158 0.000 1.219 30 E CA 0.864 57.058 56.400 -0.344 0.000 0.717 30 E CB -1.544 27.874 29.700 -0.470 0.000 1.210 30 E HN 1.189 nan 8.360 nan 0.000 0.381 31 G N -0.061 108.683 108.800 -0.093 0.000 2.155 31 G HA2 -0.319 3.640 3.960 -0.003 0.000 0.257 31 G HA3 -0.319 3.640 3.960 -0.003 0.000 0.257 31 G C -0.097 174.786 174.900 -0.029 0.000 0.983 31 G CA 0.386 45.460 45.100 -0.043 0.000 0.676 31 G HN 0.379 nan 8.290 nan 0.000 0.528 32 N N 0.685 119.357 118.700 -0.045 0.000 2.238 32 N HA 0.504 5.242 4.740 -0.003 0.000 0.302 32 N C -2.966 172.461 175.510 -0.139 0.000 1.072 32 N CA -1.277 51.739 53.050 -0.058 0.000 0.792 32 N CB 2.882 41.352 38.487 -0.029 0.000 1.425 32 N HN 0.058 nan 8.380 nan 0.000 0.478 33 P HA 0.204 nan 4.420 nan 0.000 0.275 33 P C -0.722 176.352 177.300 -0.377 0.000 1.227 33 P CA -0.165 62.495 63.100 -0.733 0.000 0.781 33 P CB 1.065 31.683 31.700 -1.804 0.000 0.906 34 V N 2.152 122.016 119.914 -0.083 0.000 2.760 34 V HA 0.863 4.981 4.120 -0.003 0.000 0.309 34 V C 0.434 176.801 176.094 0.454 0.000 1.077 34 V CA -0.356 62.110 62.300 0.278 0.000 0.910 34 V CB 2.087 34.008 31.823 0.163 0.000 1.008 34 V HN 0.944 nan 8.190 nan 0.000 0.424 35 G N 2.555 111.697 108.800 0.570 0.000 2.623 35 G HA2 0.822 4.780 3.960 -0.003 0.000 0.290 35 G HA3 0.822 4.780 3.960 -0.003 0.000 0.290 35 G C -1.680 173.506 174.900 0.477 0.000 1.437 35 G CA -0.555 44.794 45.100 0.415 0.000 0.798 35 G HN 1.080 nan 8.290 nan 0.000 0.488 36 F N -0.883 119.055 119.950 -0.021 0.000 2.631 36 F HA 0.855 5.381 4.527 -0.002 0.000 0.308 36 F C -0.009 175.698 175.800 -0.155 0.000 1.097 36 F CA -1.435 56.574 58.000 0.014 0.000 0.952 36 F CB 1.512 40.540 39.000 0.047 0.000 1.307 36 F HN 0.839 nan 8.300 nan 0.000 0.450 37 A N 1.614 124.349 122.820 -0.141 0.000 2.401 37 A HA 0.584 4.902 4.320 -0.003 0.000 0.259 37 A C -0.730 176.655 177.584 -0.332 0.000 1.103 37 A CA -0.261 51.603 52.037 -0.288 0.000 0.789 37 A CB 0.372 19.315 19.000 -0.095 0.000 1.035 37 A HN 1.212 nan 8.150 nan 0.000 0.491 38 C N 2.450 121.511 119.300 -0.399 0.000 2.701 38 C HA 0.589 5.047 4.460 -0.003 0.000 0.336 38 C C 0.616 175.538 174.990 -0.113 0.000 1.123 38 C CA -0.379 58.492 59.018 -0.244 0.000 1.326 38 C CB 1.128 28.586 27.740 -0.470 0.000 1.833 38 C HN 1.052 nan 8.230 nan 0.000 0.473 39 Q N 2.408 122.209 119.800 0.002 0.000 2.281 39 Q HA 0.155 4.493 4.340 -0.003 0.000 0.215 39 Q C 0.743 176.850 176.000 0.178 0.000 0.867 39 Q CA 0.615 56.464 55.803 0.076 0.000 0.940 39 Q CB 0.177 28.954 28.738 0.066 0.000 1.111 39 Q HN 0.706 nan 8.270 nan 0.000 0.513 40 S N 0.362 116.181 115.700 0.198 0.000 2.994 40 S HA 0.248 4.717 4.470 -0.003 0.000 0.247 40 S C -0.530 174.239 174.600 0.283 0.000 1.323 40 S CA -0.861 57.468 58.200 0.215 0.000 1.246 40 S CB -0.708 62.611 63.200 0.199 0.000 0.994 40 S HN 0.384 nan 8.310 nan 0.000 0.484 41 F N 1.485 121.509 119.950 0.124 0.000 2.458 41 F HA 0.784 5.309 4.527 -0.003 0.000 0.330 41 F C -0.301 175.559 175.800 0.100 0.000 1.082 41 F CA -0.858 57.221 58.000 0.133 0.000 0.995 41 F CB 1.430 40.481 39.000 0.085 0.000 1.170 41 F HN 0.340 nan 8.300 nan 0.000 0.478 42 A N 3.523 125.825 122.820 -0.863 0.000 2.574 42 A HA 0.766 5.085 4.320 -0.003 0.000 0.297 42 A C -1.377 175.716 177.584 -0.817 0.000 1.062 42 A CA -0.498 51.119 52.037 -0.700 0.000 0.686 42 A CB 0.730 19.547 19.000 -0.305 0.000 1.285 42 A HN 1.415 nan 8.150 nan 0.000 0.403 43 A N 0.679 123.187 122.820 -0.520 0.000 2.488 43 A HA 0.475 4.793 4.320 -0.003 0.000 0.249 43 A C 0.647 178.080 177.584 -0.253 0.000 1.083 43 A CA 0.342 52.200 52.037 -0.299 0.000 0.768 43 A CB 0.116 19.020 19.000 -0.159 0.000 1.017 43 A HN 1.852 nan 8.150 nan 0.000 0.496 44 L N 2.410 123.497 121.223 -0.227 0.000 2.519 44 L HA 0.402 4.740 4.340 -0.003 0.000 0.194 44 L C 0.744 177.493 176.870 -0.201 0.000 1.072 44 L CA 1.691 56.383 54.840 -0.247 0.000 0.845 44 L CB 0.111 41.959 42.059 -0.352 0.000 1.138 44 L HN 0.705 nan 8.230 nan 0.000 0.487 45 S N -1.784 113.812 115.700 -0.172 0.000 2.536 45 S HA 0.390 4.859 4.470 -0.003 0.000 0.271 45 S C -0.033 174.505 174.600 -0.102 0.000 1.134 45 S CA -0.536 57.582 58.200 -0.137 0.000 0.897 45 S CB 1.345 64.451 63.200 -0.155 0.000 1.094 45 S HN 0.151 nan 8.310 nan 0.000 0.473 46 L N 2.602 123.777 121.223 -0.080 0.000 2.145 46 L HA 0.523 4.862 4.340 -0.003 0.000 0.201 46 L C 0.134 176.969 176.870 -0.059 0.000 1.075 46 L CA 1.523 56.326 54.840 -0.062 0.000 0.773 46 L CB 0.023 42.053 42.059 -0.049 0.000 0.936 46 L HN 0.780 nan 8.230 nan 0.000 0.451 47 D N 0.488 120.854 120.400 -0.056 0.000 2.389 47 D HA 0.308 4.946 4.640 -0.003 0.000 0.256 47 D C -2.391 173.880 176.300 -0.049 0.000 1.239 47 D CA -1.735 52.236 54.000 -0.048 0.000 0.925 47 D CB 1.004 41.783 40.800 -0.033 0.000 1.145 47 D HN 0.071 nan 8.370 nan 0.000 0.542 48 P HA 0.374 nan 4.420 nan 0.000 0.276 48 P C -2.727 174.510 177.300 -0.106 0.000 1.252 48 P CA -1.569 61.481 63.100 -0.082 0.000 0.802 48 P CB 0.283 31.925 31.700 -0.097 0.000 1.035 49 P HA 0.244 nan 4.420 nan 0.000 0.275 49 P C -0.744 176.490 177.300 -0.111 0.000 1.276 49 P CA 0.365 63.408 63.100 -0.094 0.000 0.782 49 P CB 0.445 32.099 31.700 -0.076 0.000 0.851 50 L N 3.846 124.999 121.223 -0.118 0.000 2.371 50 L HA 0.719 5.058 4.340 -0.003 0.000 0.262 50 L C 0.448 177.268 176.870 -0.084 0.000 1.006 50 L CA -1.285 53.482 54.840 -0.121 0.000 0.818 50 L CB 2.330 44.252 42.059 -0.229 0.000 1.354 50 L HN 0.164 nan 8.230 nan 0.000 0.415 51 V N -0.120 119.799 119.914 0.009 0.000 3.141 51 V HA 0.815 4.934 4.120 -0.003 0.000 0.312 51 V C -1.036 175.106 176.094 0.081 0.000 1.157 51 V CA -0.846 61.462 62.300 0.014 0.000 1.041 51 V CB 2.072 34.032 31.823 0.229 0.000 1.071 51 V HN 0.667 nan 8.190 nan 0.000 0.441 52 L N 0.382 121.610 121.223 0.009 0.000 2.393 52 L HA 1.025 5.364 4.340 -0.003 0.000 0.260 52 L C -0.758 176.277 176.870 0.275 0.000 1.002 52 L CA -0.713 54.220 54.840 0.154 0.000 0.818 52 L CB 1.781 43.887 42.059 0.078 0.000 1.369 52 L HN 1.063 nan 8.230 nan 0.000 0.412 53 F N -0.902 119.146 119.950 0.164 0.000 2.643 53 F HA 0.847 5.374 4.527 0.000 0.000 0.314 53 F C -1.206 174.651 175.800 0.095 0.000 1.096 53 F CA -1.232 56.864 58.000 0.160 0.000 0.953 53 F CB 1.615 40.730 39.000 0.191 0.000 1.345 53 F HN 0.599 nan 8.300 nan 0.000 0.468 54 C N 3.480 122.939 119.300 0.265 0.000 2.521 54 C HA 0.500 4.959 4.460 -0.003 0.000 0.291 54 C C -2.414 172.790 174.990 0.355 0.000 1.074 54 C CA -1.227 57.877 59.018 0.143 0.000 1.495 54 C CB -0.040 27.780 27.740 0.133 0.000 1.862 54 C HN 0.559 nan 8.230 nan 0.000 0.418 55 P HA 0.241 nan 4.420 nan 0.000 0.276 55 P C 0.294 177.542 177.300 -0.087 0.000 1.244 55 P CA 0.387 63.582 63.100 0.159 0.000 0.801 55 P CB 0.663 32.372 31.700 0.016 0.000 1.006 56 T N -1.454 112.913 114.554 -0.313 0.000 2.856 56 T HA 0.094 4.442 4.350 -0.003 0.000 0.306 56 T C 1.247 175.758 174.700 -0.315 0.000 1.062 56 T CA -0.281 61.415 62.100 -0.673 0.000 1.083 56 T CB 0.261 68.844 68.868 -0.475 0.000 0.984 56 T HN 0.313 nan 8.240 nan 0.000 0.542 57 K N 0.686 120.846 120.400 -0.399 0.000 2.362 57 K HA -0.009 4.309 4.320 -0.003 0.000 0.200 57 K C 1.742 178.347 176.600 0.008 0.000 1.046 57 K CA 1.162 57.278 56.287 -0.284 0.000 0.952 57 K CB -0.274 31.938 32.500 -0.479 0.000 0.753 57 K HN 0.671 nan 8.250 nan 0.000 0.466 58 V N -2.148 117.732 119.914 -0.057 0.000 3.542 58 V HA 0.118 4.236 4.120 -0.003 0.000 0.296 58 V C 0.580 176.675 176.094 0.001 0.000 1.364 58 V CA -0.505 61.788 62.300 -0.012 0.000 1.118 58 V CB 0.330 32.128 31.823 -0.042 0.000 0.972 58 V HN 0.006 nan 8.190 nan 0.000 0.430 59 S N 1.249 116.954 115.700 0.008 0.000 2.525 59 S HA 0.146 4.614 4.470 -0.003 0.000 0.285 59 S C 1.321 175.914 174.600 -0.011 0.000 1.283 59 S CA 0.098 58.271 58.200 -0.044 0.000 1.072 59 S CB 0.568 63.696 63.200 -0.121 0.000 0.867 59 S HN 0.682 nan 8.310 nan 0.000 0.492 60 R N 3.515 123.991 120.500 -0.041 0.000 2.075 60 R HA -0.061 4.277 4.340 -0.003 0.000 0.232 60 R C 2.158 178.433 176.300 -0.042 0.000 1.126 60 R CA 1.937 58.021 56.100 -0.026 0.000 0.963 60 R CB -0.624 29.677 30.300 0.001 0.000 0.858 60 R HN 0.705 nan 8.270 nan 0.000 0.435 61 S N 0.318 115.972 115.700 -0.076 0.000 2.368 61 S HA -0.174 4.295 4.470 -0.003 0.000 0.225 61 S C 1.290 175.880 174.600 -0.016 0.000 1.030 61 S CA 1.167 59.342 58.200 -0.042 0.000 0.999 61 S CB -0.443 62.733 63.200 -0.039 0.000 0.844 61 S HN 0.566 nan 8.310 nan 0.000 0.459 62 W N 2.561 123.722 121.300 -0.231 0.000 2.363 62 W HA -0.143 4.514 4.660 -0.005 0.000 0.296 62 W C 1.418 177.860 176.519 -0.127 0.000 1.212 62 W CA 0.959 58.227 57.345 -0.128 0.000 1.260 62 W CB -0.085 29.312 29.460 -0.105 0.000 1.131 62 W HN 0.178 nan 8.180 nan 0.000 0.530 63 K N 0.698 120.882 120.400 -0.360 0.000 2.103 63 K HA -0.175 4.144 4.320 -0.003 0.000 0.207 63 K C 2.214 178.474 176.600 -0.566 0.000 1.048 63 K CA 1.690 57.677 56.287 -0.499 0.000 0.930 63 K CB -1.067 31.282 32.500 -0.252 0.000 0.716 63 K HN 0.258 nan 8.250 nan 0.000 0.444 64 A N 1.197 123.745 122.820 -0.453 0.000 1.898 64 A HA -0.087 4.231 4.320 -0.003 0.000 0.216 64 A C 2.294 179.620 177.584 -0.431 0.000 1.181 64 A CA 1.075 52.748 52.037 -0.606 0.000 0.620 64 A CB -0.483 18.371 19.000 -0.244 0.000 0.819 64 A HN 0.189 nan 8.150 nan 0.000 0.442 65 I N -0.609 119.811 120.570 -0.251 0.000 2.202 65 I HA -0.248 3.920 4.170 -0.003 0.000 0.242 65 I C 2.539 178.480 176.117 -0.294 0.000 1.091 65 I CA 1.715 62.965 61.300 -0.082 0.000 1.368 65 I CB -0.354 37.800 38.000 0.257 0.000 1.058 65 I HN 0.513 nan 8.210 nan 0.000 0.410 66 E N 1.350 121.038 120.200 -0.854 0.000 2.097 66 E HA -0.287 4.061 4.350 -0.003 0.000 0.196 66 E C 2.253 178.585 176.600 -0.448 0.000 1.000 66 E CA 1.583 57.438 56.400 -0.909 0.000 0.804 66 E CB -0.040 28.804 29.700 -1.427 0.000 0.740 66 E HN 0.505 nan 8.360 nan 0.000 0.454 67 A N 0.673 123.233 122.820 -0.433 0.000 1.898 67 A HA -0.167 4.151 4.320 -0.003 0.000 0.216 67 A C 2.323 179.843 177.584 -0.107 0.000 1.181 67 A CA 1.992 53.876 52.037 -0.254 0.000 0.620 67 A CB -0.620 18.200 19.000 -0.300 0.000 0.819 67 A HN 0.446 nan 8.150 nan 0.000 0.442 68 S N -1.937 113.708 115.700 -0.091 0.000 2.436 68 S HA 0.316 4.785 4.470 -0.003 0.000 0.228 68 S C 1.619 176.230 174.600 0.019 0.000 1.014 68 S CA 1.310 59.519 58.200 0.015 0.000 0.950 68 S CB -0.420 62.812 63.200 0.052 0.000 0.784 68 S HN 1.962 nan 8.310 nan 0.000 0.504 69 G N 1.834 110.645 108.800 0.018 0.000 2.159 69 G HA2 -0.281 3.677 3.960 -0.003 0.000 0.256 69 G HA3 -0.281 3.677 3.960 -0.003 0.000 0.256 69 G C 0.025 175.008 174.900 0.138 0.000 0.977 69 G CA 0.259 45.401 45.100 0.071 0.000 0.652 69 G HN 1.028 nan 8.290 nan 0.000 0.531 70 R N -1.185 119.416 120.500 0.169 0.000 2.739 70 R HA 0.839 5.177 4.340 -0.003 0.000 0.271 70 R C -0.640 175.847 176.300 0.312 0.000 1.010 70 R CA -0.833 55.358 56.100 0.152 0.000 0.897 70 R CB 1.287 31.601 30.300 0.022 0.000 1.236 70 R HN 0.978 nan 8.270 nan 0.000 0.466 71 F N -1.571 118.458 119.950 0.132 0.000 2.678 71 F HA 0.691 5.217 4.527 -0.002 0.000 0.308 71 F C -1.479 174.367 175.800 0.076 0.000 1.118 71 F CA -1.374 56.692 58.000 0.109 0.000 0.959 71 F CB 1.268 40.364 39.000 0.159 0.000 1.305 71 F HN 0.707 nan 8.300 nan 0.000 0.443 72 C N 2.900 122.305 119.300 0.174 0.000 2.379 72 C HA 0.867 5.325 4.460 -0.003 0.000 0.323 72 C C -0.613 174.430 174.990 0.089 0.000 1.262 72 C CA -0.433 58.634 59.018 0.082 0.000 1.581 72 C CB 0.798 28.564 27.740 0.043 0.000 2.221 72 C HN 0.758 nan 8.230 nan 0.000 0.497 73 V N 7.876 127.823 119.914 0.055 0.000 2.383 73 V HA 0.381 4.499 4.120 -0.003 0.000 0.275 73 V C -0.016 175.996 176.094 -0.136 0.000 1.036 73 V CA -0.251 61.978 62.300 -0.119 0.000 0.889 73 V CB 0.987 32.670 31.823 -0.233 0.000 0.985 73 V HN 0.838 nan 8.190 nan 0.000 0.459 74 N N 5.423 124.006 118.700 -0.195 0.000 2.424 74 N HA 0.512 5.250 4.740 -0.003 0.000 0.271 74 N C -0.787 174.613 175.510 -0.183 0.000 0.985 74 N CA -0.368 52.603 53.050 -0.132 0.000 0.921 74 N CB 2.532 40.935 38.487 -0.141 0.000 1.149 74 N HN 0.525 nan 8.380 nan 0.000 0.492 75 I N 3.213 123.713 120.570 -0.117 0.000 2.315 75 I HA 0.238 4.406 4.170 -0.003 0.000 0.291 75 I C 0.373 176.459 176.117 -0.052 0.000 1.006 75 I CA -0.535 60.698 61.300 -0.112 0.000 1.265 75 I CB 0.961 38.917 38.000 -0.073 0.000 1.387 75 I HN 0.236 nan 8.210 nan 0.000 0.475 76 L N 5.788 126.975 121.223 -0.060 0.000 2.371 76 L HA 0.299 4.638 4.340 -0.003 0.000 0.272 76 L C 0.596 177.485 176.870 0.032 0.000 1.124 76 L CA -0.453 54.374 54.840 -0.022 0.000 0.816 76 L CB 0.504 42.527 42.059 -0.059 0.000 1.129 76 L HN 0.575 nan 8.230 nan 0.000 0.448 77 H N 2.552 121.608 119.070 -0.024 0.000 2.547 77 H HA 0.005 4.559 4.556 -0.003 0.000 0.362 77 H C 0.704 176.028 175.328 -0.008 0.000 1.181 77 H CA 0.009 56.054 56.048 -0.005 0.000 1.376 77 H CB 1.443 31.209 29.762 0.006 0.000 1.488 77 H HN 0.817 nan 8.280 nan 0.000 0.583 78 E N 2.515 122.546 120.200 -0.282 0.000 2.209 78 E HA -0.187 4.162 4.350 -0.003 0.000 0.196 78 E C 0.791 177.439 176.600 0.080 0.000 0.993 78 E CA 1.209 57.553 56.400 -0.093 0.000 0.819 78 E CB -0.015 29.593 29.700 -0.152 0.000 0.745 78 E HN 0.499 nan 8.360 nan 0.000 0.477 79 K N 0.232 120.826 120.400 0.323 0.000 2.487 79 K HA 0.019 4.337 4.320 -0.003 0.000 0.192 79 K C 0.978 177.695 176.600 0.195 0.000 1.027 79 K CA 0.344 56.770 56.287 0.230 0.000 1.054 79 K CB 0.221 32.851 32.500 0.217 0.000 0.824 79 K HN 0.263 nan 8.250 nan 0.000 0.510 80 Q N 0.254 120.130 119.800 0.127 0.000 2.189 80 Q HA 0.039 4.377 4.340 -0.003 0.000 0.221 80 Q C 1.320 177.240 176.000 -0.133 0.000 0.848 80 Q CA -0.163 55.640 55.803 -0.001 0.000 1.007 80 Q CB 0.673 29.387 28.738 -0.040 0.000 1.116 80 Q HN 0.276 nan 8.270 nan 0.000 0.481 81 Q N 1.061 120.795 119.800 -0.110 0.000 2.152 81 Q HA -0.254 4.084 4.340 -0.003 0.000 0.206 81 Q C 1.985 177.857 176.000 -0.212 0.000 0.985 81 Q CA 1.862 57.471 55.803 -0.323 0.000 0.863 81 Q CB 0.016 28.527 28.738 -0.377 0.000 0.904 81 Q HN 0.668 nan 8.270 nan 0.000 0.422 82 H N -1.325 117.681 119.070 -0.108 0.000 2.421 82 H HA -0.070 4.485 4.556 -0.002 0.000 0.298 82 H C 1.844 177.167 175.328 -0.008 0.000 1.087 82 H CA 1.404 57.424 56.048 -0.046 0.000 1.330 82 H CB -0.521 29.229 29.762 -0.021 0.000 1.388 82 H HN 0.192 nan 8.280 nan 0.000 0.526 83 V N 1.014 120.572 119.914 -0.593 0.000 2.307 83 V HA -0.229 3.890 4.120 -0.003 0.000 0.245 83 V C 3.016 179.101 176.094 -0.016 0.000 1.045 83 V CA 1.761 63.885 62.300 -0.294 0.000 1.024 83 V CB -0.807 30.834 31.823 -0.304 0.000 0.651 83 V HN 0.473 nan 8.190 nan 0.000 0.449 84 S N -0.061 115.595 115.700 -0.073 0.000 2.370 84 S HA -0.208 4.260 4.470 -0.003 0.000 0.226 84 S C 2.153 176.822 174.600 0.116 0.000 1.033 84 S CA 1.721 59.938 58.200 0.029 0.000 1.011 84 S CB -0.376 62.853 63.200 0.048 0.000 0.852 84 S HN 0.611 nan 8.310 nan 0.000 0.457 85 A N 1.602 124.470 122.820 0.080 0.000 1.902 85 A HA -0.110 4.208 4.320 -0.003 0.000 0.217 85 A C 2.198 179.823 177.584 0.067 0.000 1.181 85 A CA 1.812 53.918 52.037 0.115 0.000 0.623 85 A CB -0.770 18.290 19.000 0.100 0.000 0.818 85 A HN 0.634 nan 8.150 nan 0.000 0.443 86 R N -1.674 118.840 120.500 0.023 0.000 2.081 86 R HA -0.108 4.230 4.340 -0.003 0.000 0.235 86 R C 1.738 177.940 176.300 -0.163 0.000 1.131 86 R CA 1.754 57.806 56.100 -0.080 0.000 0.960 86 R CB -0.402 29.811 30.300 -0.146 0.000 0.856 86 R HN 0.468 nan 8.270 nan 0.000 0.436 87 F N -0.426 119.462 119.950 -0.104 0.000 2.293 87 F HA 0.047 4.572 4.527 -0.003 0.000 0.300 87 F C 2.192 177.974 175.800 -0.030 0.000 1.086 87 F CA 1.334 59.272 58.000 -0.103 0.000 1.375 87 F CB -0.190 38.714 39.000 -0.161 0.000 1.045 87 F HN 0.205 nan 8.300 nan 0.000 0.516 88 G N -0.972 107.905 108.800 0.130 0.000 2.920 88 G HA2 0.020 3.979 3.960 -0.003 0.000 0.208 88 G HA3 0.020 3.979 3.960 -0.003 0.000 0.208 88 G C 0.715 175.650 174.900 0.058 0.000 1.159 88 G CA 0.503 45.660 45.100 0.095 0.000 0.784 88 G HN 0.343 nan 8.290 nan 0.000 0.535 89 S N -0.857 114.856 115.700 0.022 0.000 2.713 89 S HA 0.442 4.910 4.470 -0.003 0.000 0.277 89 S C 0.784 175.380 174.600 -0.007 0.000 1.168 89 S CA -0.718 57.485 58.200 0.004 0.000 0.994 89 S CB 1.538 64.728 63.200 -0.017 0.000 1.054 89 S HN 0.114 nan 8.310 nan 0.000 0.555 90 R N 0.214 120.710 120.500 -0.006 0.000 2.515 90 R HA 0.221 4.559 4.340 -0.003 0.000 0.294 90 R C -0.380 175.908 176.300 -0.020 0.000 1.021 90 R CA -0.232 55.864 56.100 -0.007 0.000 1.081 90 R CB 0.066 30.369 30.300 0.004 0.000 1.263 90 R HN 0.607 nan 8.270 nan 0.000 0.557 91 E N 1.588 121.763 120.200 -0.042 0.000 2.414 91 E HA -0.025 4.323 4.350 -0.003 0.000 0.263 91 E C -1.417 175.155 176.600 -0.046 0.000 1.000 91 E CA -1.327 55.044 56.400 -0.048 0.000 0.914 91 E CB 0.791 30.445 29.700 -0.076 0.000 0.948 91 E HN 0.091 nan 8.360 nan 0.000 0.444 92 P HA -0.085 nan 4.420 nan 0.000 0.219 92 P C 0.001 177.299 177.300 -0.003 0.000 1.150 92 P CA 1.194 64.289 63.100 -0.008 0.000 0.814 92 P CB 0.184 31.885 31.700 0.002 0.000 0.787 93 D N 0.411 120.804 120.400 -0.012 0.000 2.446 93 D HA 0.242 4.880 4.640 -0.003 0.000 0.251 93 D C 0.753 177.022 176.300 -0.052 0.000 1.137 93 D CA -0.584 53.425 54.000 0.014 0.000 0.890 93 D CB 0.325 41.152 40.800 0.046 0.000 1.071 93 D HN -0.013 nan 8.370 nan 0.000 0.528 94 K N 0.213 120.525 120.400 -0.146 0.000 2.296 94 K HA 0.081 4.399 4.320 -0.003 0.000 0.200 94 K C 0.602 176.835 176.600 -0.611 0.000 1.048 94 K CA 0.712 56.673 56.287 -0.542 0.000 0.966 94 K CB 0.135 32.039 32.500 -0.993 0.000 0.754 94 K HN 0.569 nan 8.250 nan 0.000 0.466 95 F N 1.193 121.012 119.950 -0.218 0.000 2.797 95 F HA 0.163 4.688 4.527 -0.003 0.000 0.302 95 F C 0.945 176.783 175.800 0.062 0.000 1.130 95 F CA -0.615 57.360 58.000 -0.043 0.000 1.387 95 F CB 0.108 39.075 39.000 -0.056 0.000 1.107 95 F HN -0.149 nan 8.300 nan 0.000 0.577 96 A N 0.446 123.352 122.820 0.142 0.000 2.522 96 A HA 0.415 4.734 4.320 -0.003 0.000 0.256 96 A C 1.492 179.137 177.584 0.101 0.000 1.086 96 A CA 0.643 52.752 52.037 0.120 0.000 0.763 96 A CB -0.807 18.231 19.000 0.064 0.000 1.024 96 A HN 0.831 nan 8.150 nan 0.000 0.502 97 G N 1.702 110.578 108.800 0.127 0.000 2.159 97 G HA2 -0.223 3.735 3.960 -0.003 0.000 0.256 97 G HA3 -0.223 3.735 3.960 -0.003 0.000 0.256 97 G C 0.034 175.025 174.900 0.151 0.000 0.977 97 G CA 0.465 45.633 45.100 0.113 0.000 0.652 97 G HN 0.846 nan 8.290 nan 0.000 0.531 98 I N 1.624 122.316 120.570 0.204 0.000 2.355 98 I HA 0.278 4.447 4.170 -0.003 0.000 0.288 98 I C -0.685 175.635 176.117 0.337 0.000 0.999 98 I CA -0.976 60.469 61.300 0.242 0.000 1.163 98 I CB 1.329 39.453 38.000 0.208 0.000 1.316 98 I HN -0.110 nan 8.210 nan 0.000 0.454 99 D N 7.883 128.430 120.400 0.245 0.000 2.417 99 D HA 0.144 4.782 4.640 -0.003 0.000 0.250 99 D C -0.721 175.766 176.300 0.311 0.000 1.166 99 D CA 0.552 54.675 54.000 0.205 0.000 0.881 99 D CB 0.692 41.556 40.800 0.106 0.000 1.164 99 D HN 0.457 nan 8.370 nan 0.000 0.467 100 W N 2.238 123.594 121.300 0.093 0.000 3.075 100 W HA 0.574 5.232 4.660 -0.002 0.000 0.334 100 W C -1.133 175.401 176.519 0.024 0.000 1.243 100 W CA -1.041 56.352 57.345 0.080 0.000 1.170 100 W CB 1.136 30.703 29.460 0.177 0.000 1.452 100 W HN 0.371 nan 8.180 nan 0.000 0.572 101 R N 0.897 121.476 120.500 0.132 0.000 2.707 101 R HA 0.645 4.983 4.340 -0.003 0.000 0.272 101 R C -3.125 173.267 176.300 0.153 0.000 1.011 101 R CA -1.880 54.145 56.100 -0.126 0.000 0.893 101 R CB 2.011 32.245 30.300 -0.110 0.000 1.233 101 R HN 0.004 nan 8.270 nan 0.000 0.464 102 P HA 0.046 nan 4.420 nan 0.000 0.276 102 P C -0.211 177.131 177.300 0.070 0.000 1.230 102 P CA -0.202 62.998 63.100 0.168 0.000 0.776 102 P CB 1.273 33.040 31.700 0.111 0.000 0.888 103 S N 1.623 117.359 115.700 0.061 0.000 2.626 103 S HA 0.083 4.552 4.470 -0.003 0.000 0.257 103 S C 0.903 175.528 174.600 0.043 0.000 1.288 103 S CA -0.077 58.145 58.200 0.037 0.000 0.980 103 S CB 0.183 63.407 63.200 0.040 0.000 0.975 103 S HN 0.327 nan 8.310 nan 0.000 0.577 104 D N 0.457 120.887 120.400 0.051 0.000 2.123 104 D HA -0.052 4.587 4.640 -0.003 0.000 0.196 104 D C 1.786 178.094 176.300 0.014 0.000 0.992 104 D CA 1.202 55.224 54.000 0.036 0.000 0.833 104 D CB -0.413 40.415 40.800 0.046 0.000 0.954 104 D HN 0.492 nan 8.370 nan 0.000 0.455 105 L N -0.789 120.433 121.223 -0.003 0.000 2.291 105 L HA 0.075 4.413 4.340 -0.003 0.000 0.214 105 L C 1.404 178.268 176.870 -0.011 0.000 1.120 105 L CA 0.827 55.644 54.840 -0.039 0.000 0.799 105 L CB -0.064 41.936 42.059 -0.099 0.000 0.925 105 L HN 0.191 nan 8.230 nan 0.000 0.446 106 G N -0.625 108.185 108.800 0.017 0.000 2.155 106 G HA2 -0.178 3.781 3.960 -0.003 0.000 0.135 106 G HA3 -0.178 3.781 3.960 -0.003 0.000 0.135 106 G C -0.055 174.879 174.900 0.057 0.000 1.023 106 G CA -0.155 44.970 45.100 0.042 0.000 0.688 106 G HN 0.192 nan 8.290 nan 0.000 0.499 107 S N 0.613 116.345 115.700 0.052 0.000 2.578 107 S HA 0.731 5.199 4.470 -0.003 0.000 0.301 107 S C -2.674 171.960 174.600 0.056 0.000 1.091 107 S CA -1.293 56.931 58.200 0.040 0.000 1.032 107 S CB 2.391 65.616 63.200 0.041 0.000 1.064 107 S HN 0.102 nan 8.310 nan 0.000 0.508 108 P HA 0.218 nan 4.420 nan 0.000 0.266 108 P C -0.940 176.409 177.300 0.082 0.000 1.215 108 P CA 0.129 63.244 63.100 0.024 0.000 0.763 108 P CB 0.004 31.446 31.700 -0.429 0.000 0.806 109 I N 4.697 125.343 120.570 0.127 0.000 2.342 109 I HA 0.232 4.401 4.170 -0.003 0.000 0.291 109 I C 0.702 176.887 176.117 0.113 0.000 1.010 109 I CA -0.506 60.772 61.300 -0.036 0.000 1.308 109 I CB 0.580 38.409 38.000 -0.284 0.000 1.400 109 I HN 0.136 nan 8.210 nan 0.000 0.488 110 I N 5.833 126.440 120.570 0.062 0.000 2.379 110 I HA 0.071 4.239 4.170 -0.003 0.000 0.290 110 I C -0.092 176.070 176.117 0.075 0.000 1.063 110 I CA -0.489 60.875 61.300 0.107 0.000 1.351 110 I CB 0.210 38.217 38.000 0.011 0.000 1.410 110 I HN 0.476 nan 8.210 nan 0.000 0.505 111 D N 5.374 125.838 120.400 0.107 0.000 2.488 111 D HA 0.177 4.815 4.640 -0.003 0.000 0.238 111 D C 1.187 177.518 176.300 0.051 0.000 1.138 111 D CA 1.097 55.138 54.000 0.068 0.000 0.873 111 D CB 1.001 41.843 40.800 0.069 0.000 1.183 111 D HN 0.898 nan 8.370 nan 0.000 0.458 112 G N 1.384 110.203 108.800 0.033 0.000 2.199 112 G HA2 -0.278 3.681 3.960 -0.003 0.000 0.254 112 G HA3 -0.278 3.681 3.960 -0.003 0.000 0.254 112 G C 0.553 175.463 174.900 0.016 0.000 0.982 112 G CA 0.338 45.442 45.100 0.007 0.000 0.632 112 G HN 0.543 nan 8.290 nan 0.000 0.529 113 S N -0.149 115.575 115.700 0.039 0.000 2.584 113 S HA 0.457 4.925 4.470 -0.003 0.000 0.270 113 S C 1.792 176.439 174.600 0.079 0.000 1.346 113 S CA 0.003 58.235 58.200 0.053 0.000 1.018 113 S CB 1.230 64.453 63.200 0.037 0.000 0.899 113 S HN 0.314 nan 8.310 nan 0.000 0.542 114 L N 0.809 122.086 121.223 0.090 0.000 2.109 114 L HA 0.126 4.464 4.340 -0.003 0.000 0.207 114 L C 0.948 177.856 176.870 0.065 0.000 1.086 114 L CA 0.976 55.871 54.840 0.092 0.000 0.760 114 L CB -0.274 41.837 42.059 0.087 0.000 0.910 114 L HN 0.762 nan 8.230 nan 0.000 0.437 115 A N -1.779 121.076 122.820 0.058 0.000 2.601 115 A HA 0.583 4.902 4.320 -0.003 0.000 0.291 115 A C -1.459 176.171 177.584 0.075 0.000 1.075 115 A CA -0.681 51.376 52.037 0.032 0.000 0.671 115 A CB 1.007 20.005 19.000 -0.003 0.000 1.277 115 A HN 0.268 nan 8.150 nan 0.000 0.417 116 H N -0.729 118.335 119.070 -0.009 0.000 2.980 116 H HA 0.796 5.350 4.556 -0.003 0.000 0.367 116 H C -2.010 173.315 175.328 -0.004 0.000 1.206 116 H CA -1.096 54.938 56.048 -0.023 0.000 1.126 116 H CB 1.439 31.193 29.762 -0.013 0.000 1.838 116 H HN 0.523 nan 8.280 nan 0.000 0.552 117 I N 2.023 122.646 120.570 0.090 0.000 2.468 117 I HA 0.097 4.266 4.170 -0.003 0.000 0.285 117 I C -0.921 175.239 176.117 0.071 0.000 1.039 117 I CA -0.408 60.924 61.300 0.053 0.000 1.074 117 I CB 1.906 39.960 38.000 0.090 0.000 1.228 117 I HN 0.483 nan 8.210 nan 0.000 0.436 118 D N 5.727 126.168 120.400 0.069 0.000 2.317 118 D HA 0.518 5.157 4.640 -0.003 0.000 0.234 118 D C -1.137 175.136 176.300 -0.045 0.000 1.112 118 D CA 0.146 54.163 54.000 0.027 0.000 0.840 118 D CB 0.913 41.764 40.800 0.085 0.000 1.078 118 D HN 0.436 nan 8.370 nan 0.000 0.486 119 C N 1.814 120.968 119.300 -0.243 0.000 2.889 119 C HA 0.778 5.236 4.460 -0.003 0.000 0.307 119 C C 0.077 174.866 174.990 -0.335 0.000 1.251 119 C CA -0.833 57.986 59.018 -0.331 0.000 1.593 119 C CB 1.567 28.803 27.740 -0.840 0.000 2.104 119 C HN 0.715 nan 8.230 nan 0.000 0.476 120 T N -1.185 113.324 114.554 -0.074 0.000 2.925 120 T HA 0.636 4.985 4.350 -0.003 0.000 0.285 120 T C -0.482 174.355 174.700 0.228 0.000 1.021 120 T CA -0.524 61.598 62.100 0.037 0.000 1.042 120 T CB 0.938 69.862 68.868 0.093 0.000 1.037 120 T HN 0.464 nan 8.240 nan 0.000 0.481 121 V N 2.854 122.975 119.914 0.345 0.000 2.529 121 V HA 0.116 4.235 4.120 -0.003 0.000 0.292 121 V C 1.232 177.536 176.094 0.350 0.000 1.028 121 V CA 0.332 62.910 62.300 0.464 0.000 1.074 121 V CB -0.042 32.028 31.823 0.411 0.000 0.958 121 V HN 1.125 nan 8.190 nan 0.000 0.481 122 H N 2.859 122.093 119.070 0.274 0.000 2.430 122 H HA 0.285 4.840 4.556 -0.003 0.000 0.297 122 H C 0.391 175.795 175.328 0.128 0.000 1.016 122 H CA 0.909 57.082 56.048 0.208 0.000 1.294 122 H CB 0.794 30.711 29.762 0.258 0.000 1.465 122 H HN 0.718 nan 8.280 nan 0.000 0.547 123 D N -0.921 119.544 120.400 0.109 0.000 2.639 123 D HA 0.356 4.995 4.640 -0.003 0.000 0.271 123 D C -1.659 174.424 176.300 -0.362 0.000 1.254 123 D CA -0.443 53.435 54.000 -0.204 0.000 0.810 123 D CB 2.278 42.900 40.800 -0.296 0.000 1.351 123 D HN -0.003 nan 8.370 nan 0.000 0.427 124 V N 2.189 121.772 119.914 -0.552 0.000 2.733 124 V HA 0.470 4.588 4.120 -0.003 0.000 0.306 124 V C -0.915 174.797 176.094 -0.635 0.000 1.084 124 V CA -0.747 61.245 62.300 -0.512 0.000 0.905 124 V CB 2.140 33.800 31.823 -0.271 0.000 1.010 124 V HN 0.556 nan 8.190 nan 0.000 0.424 125 H N 1.691 120.613 119.070 -0.245 0.000 2.690 125 H HA 0.394 4.946 4.556 -0.006 0.000 0.368 125 H C -0.929 174.412 175.328 0.022 0.000 1.150 125 H CA -0.690 55.281 56.048 -0.130 0.000 1.174 125 H CB 2.597 32.240 29.762 -0.199 0.000 1.684 125 H HN 0.712 nan 8.280 nan 0.000 0.538 126 D N 0.932 121.438 120.400 0.178 0.000 2.389 126 D HA 0.116 4.755 4.640 -0.003 0.000 0.247 126 D C 0.203 176.515 176.300 0.020 0.000 1.128 126 D CA 0.100 54.160 54.000 0.100 0.000 0.884 126 D CB 0.936 41.770 40.800 0.057 0.000 1.194 126 D HN 0.828 nan 8.370 nan 0.000 0.441 127 G N 2.015 110.781 108.800 -0.057 0.000 4.855 127 G HA2 0.489 4.447 3.960 -0.003 0.000 0.275 127 G HA3 0.489 4.447 3.960 -0.003 0.000 0.275 127 G C 0.631 175.485 174.900 -0.076 0.000 1.282 127 G CA 0.276 45.345 45.100 -0.052 0.000 0.930 127 G HN 0.877 nan 8.290 nan 0.000 0.575 128 G N 2.010 110.754 108.800 -0.093 0.000 2.559 128 G HA2 -0.320 3.638 3.960 -0.003 0.000 0.282 128 G HA3 -0.320 3.638 3.960 -0.003 0.000 0.282 128 G C 0.979 175.802 174.900 -0.128 0.000 1.177 128 G CA 0.951 45.995 45.100 -0.093 0.000 0.960 128 G HN 0.984 nan 8.290 nan 0.000 0.540 129 D N 0.992 121.347 120.400 -0.075 0.000 2.328 129 D HA 0.349 4.987 4.640 -0.003 0.000 0.226 129 D C 0.824 177.052 176.300 -0.121 0.000 1.066 129 D CA 0.885 54.830 54.000 -0.092 0.000 0.861 129 D CB -0.068 40.702 40.800 -0.050 0.000 0.912 129 D HN 0.666 nan 8.370 nan 0.000 0.521 130 H N -1.362 117.545 119.070 -0.272 0.000 2.812 130 H HA 0.581 5.134 4.556 -0.005 0.000 0.355 130 H C -0.891 174.166 175.328 -0.452 0.000 1.207 130 H CA -0.889 54.984 56.048 -0.291 0.000 1.217 130 H CB 0.912 30.595 29.762 -0.131 0.000 1.874 130 H HN -0.165 nan 8.280 nan 0.000 0.581 131 F N -0.281 119.592 119.950 -0.127 0.000 2.440 131 F HA 0.501 5.025 4.527 -0.005 0.000 0.328 131 F C -0.174 175.469 175.800 -0.262 0.000 1.070 131 F CA -0.839 57.004 58.000 -0.262 0.000 1.011 131 F CB 1.170 39.842 39.000 -0.547 0.000 1.226 131 F HN 0.068 nan 8.300 nan 0.000 0.491 132 V N 2.976 122.865 119.914 -0.042 0.000 2.378 132 V HA 0.425 4.544 4.120 -0.003 0.000 0.288 132 V C -0.655 175.270 176.094 -0.282 0.000 1.016 132 V CA -0.756 61.477 62.300 -0.112 0.000 0.840 132 V CB 1.366 33.209 31.823 0.032 0.000 0.994 132 V HN 0.481 nan 8.190 nan 0.000 0.431 133 V N 5.579 125.209 119.914 -0.473 0.000 2.398 133 V HA 0.507 4.625 4.120 -0.003 0.000 0.286 133 V C -0.437 175.658 176.094 0.002 0.000 1.026 133 V CA -0.534 61.440 62.300 -0.543 0.000 0.868 133 V CB 1.435 32.512 31.823 -1.244 0.000 0.982 133 V HN 0.572 nan 8.190 nan 0.000 0.443 134 F N 2.666 122.612 119.950 -0.006 0.000 2.404 134 F HA 0.741 5.268 4.527 0.000 0.000 0.339 134 F C 0.861 176.872 175.800 0.351 0.000 1.105 134 F CA -1.400 56.700 58.000 0.165 0.000 1.087 134 F CB 1.599 40.725 39.000 0.210 0.000 1.143 134 F HN 0.533 nan 8.300 nan 0.000 0.491 135 G N 2.253 111.415 108.800 0.603 0.000 2.461 135 G HA2 0.424 4.383 3.960 -0.003 0.000 0.323 135 G HA3 0.424 4.383 3.960 -0.003 0.000 0.323 135 G C -1.211 173.827 174.900 0.231 0.000 1.229 135 G CA -0.864 44.561 45.100 0.541 0.000 0.941 135 G HN 0.532 nan 8.290 nan 0.000 0.477 136 K N 2.207 122.711 120.400 0.173 0.000 2.276 136 K HA 0.391 4.709 4.320 -0.003 0.000 0.285 136 K C -0.228 176.406 176.600 0.057 0.000 1.062 136 K CA -0.501 55.806 56.287 0.033 0.000 0.918 136 K CB 0.997 33.543 32.500 0.075 0.000 1.055 136 K HN 0.187 nan 8.250 nan 0.000 0.477 137 V N 6.144 126.045 119.914 -0.022 0.000 2.470 137 V HA 0.044 4.162 4.120 -0.003 0.000 0.276 137 V C 1.002 177.056 176.094 -0.067 0.000 1.040 137 V CA -0.040 62.262 62.300 0.003 0.000 1.008 137 V CB 0.802 32.621 31.823 -0.006 0.000 0.990 137 V HN 0.898 nan 8.190 nan 0.000 0.477 138 H N 3.148 122.201 119.070 -0.027 0.000 2.681 138 H HA 0.321 4.875 4.556 -0.003 0.000 0.268 138 H C 0.946 176.270 175.328 -0.006 0.000 0.967 138 H CA 0.751 56.792 56.048 -0.012 0.000 1.233 138 H CB 1.661 31.418 29.762 -0.009 0.000 1.445 138 H HN 0.709 nan 8.280 nan 0.000 0.494 139 G N 0.978 109.843 108.800 0.108 0.000 2.718 139 G HA2 0.538 4.496 3.960 -0.003 0.000 0.295 139 G HA3 0.538 4.496 3.960 -0.003 0.000 0.295 139 G C -1.393 173.512 174.900 0.007 0.000 1.421 139 G CA -0.643 44.490 45.100 0.054 0.000 0.902 139 G HN 0.186 nan 8.290 nan 0.000 0.501 140 L N -1.308 119.888 121.223 -0.045 0.000 2.582 140 L HA 0.966 5.305 4.340 -0.003 0.000 0.257 140 L C -0.984 175.769 176.870 -0.195 0.000 0.974 140 L CA -0.970 53.792 54.840 -0.130 0.000 0.851 140 L CB 1.961 43.979 42.059 -0.068 0.000 1.424 140 L HN 0.766 nan 8.230 nan 0.000 0.412 141 S N 0.178 115.670 115.700 -0.347 0.000 2.533 141 S HA 0.467 4.935 4.470 -0.003 0.000 0.271 141 S C -0.679 173.794 174.600 -0.212 0.000 1.143 141 S CA -0.066 57.955 58.200 -0.298 0.000 0.891 141 S CB 1.953 64.892 63.200 -0.435 0.000 1.105 141 S HN 0.989 nan 8.310 nan 0.000 0.468 142 E N 2.008 122.157 120.200 -0.085 0.000 2.887 142 E HA 0.415 4.764 4.350 -0.003 0.000 0.206 142 E C -0.052 176.554 176.600 0.010 0.000 0.983 142 E CA -0.575 55.810 56.400 -0.025 0.000 1.141 142 E CB 0.640 30.335 29.700 -0.008 0.000 1.061 142 E HN 0.457 nan 8.360 nan 0.000 0.468 143 V N -2.388 117.536 119.914 0.017 0.000 2.914 143 V HA 0.655 4.774 4.120 -0.003 0.000 0.314 143 V C -2.703 173.431 176.094 0.067 0.000 1.084 143 V CA -2.687 59.635 62.300 0.036 0.000 0.963 143 V CB 0.990 32.828 31.823 0.025 0.000 1.025 143 V HN -0.078 nan 8.190 nan 0.000 0.432 144 P HA 0.147 nan 4.420 nan 0.000 0.265 144 P C -0.269 177.050 177.300 0.032 0.000 1.187 144 P CA 0.119 63.240 63.100 0.035 0.000 0.766 144 P CB 0.324 32.040 31.700 0.027 0.000 0.820 145 E N 2.721 122.936 120.200 0.025 0.000 2.376 145 E HA 0.057 4.405 4.350 -0.003 0.000 0.266 145 E C -0.210 176.404 176.600 0.024 0.000 1.009 145 E CA -0.169 56.248 56.400 0.028 0.000 0.902 145 E CB 0.473 30.188 29.700 0.024 0.000 0.972 145 E HN 0.261 nan 8.360 nan 0.000 0.439 146 R N 1.934 122.457 120.500 0.038 0.000 2.803 146 R HA 0.358 4.697 4.340 -0.003 0.000 0.276 146 R C -0.760 175.595 176.300 0.092 0.000 0.978 146 R CA -0.456 55.662 56.100 0.031 0.000 0.939 146 R CB 1.214 31.506 30.300 -0.013 0.000 1.179 146 R HN 0.467 nan 8.270 nan 0.000 0.472 147 K N 3.298 123.761 120.400 0.104 0.000 2.530 147 K HA 0.059 4.377 4.320 -0.003 0.000 0.280 147 K C -2.203 174.508 176.600 0.185 0.000 1.004 147 K CA -0.598 55.772 56.287 0.138 0.000 1.071 147 K CB -0.594 31.989 32.500 0.139 0.000 0.876 147 K HN 0.462 nan 8.250 nan 0.000 0.487 148 P HA 0.177 nan 4.420 nan 0.000 0.252 148 P C -1.030 176.262 177.300 -0.014 0.000 1.727 148 P CA -0.196 62.935 63.100 0.051 0.000 1.134 148 P CB 0.152 31.875 31.700 0.037 0.000 1.876 149 R N 3.795 124.222 120.500 -0.120 0.000 2.576 149 R HA 0.349 4.687 4.340 -0.003 0.000 0.283 149 R C -2.709 173.358 176.300 -0.389 0.000 1.493 149 R CA -1.821 54.133 56.100 -0.243 0.000 1.170 149 R CB 2.041 32.187 30.300 -0.257 0.000 1.189 149 R HN 0.332 nan 8.270 nan 0.000 0.542 150 P HA 0.103 nan 4.420 nan 0.000 0.278 150 P C -0.156 177.082 177.300 -0.103 0.000 1.238 150 P CA -0.763 62.256 63.100 -0.135 0.000 0.794 150 P CB 1.161 32.828 31.700 -0.055 0.000 0.955 151 L N 3.726 124.913 121.223 -0.060 0.000 2.410 151 L HA 0.186 4.525 4.340 -0.003 0.000 0.273 151 L C -0.416 176.506 176.870 0.086 0.000 1.144 151 L CA 0.301 55.151 54.840 0.017 0.000 0.863 151 L CB -0.658 41.415 42.059 0.023 0.000 1.140 151 L HN 0.239 nan 8.230 nan 0.000 0.463 152 L N 4.908 126.213 121.223 0.137 0.000 2.322 152 L HA 0.528 4.867 4.340 -0.003 0.000 0.269 152 L C -1.028 176.030 176.870 0.313 0.000 1.012 152 L CA -0.728 54.209 54.840 0.161 0.000 0.815 152 L CB 1.708 43.807 42.059 0.066 0.000 1.295 152 L HN 0.484 nan 8.230 nan 0.000 0.438 153 F N 1.903 121.905 119.950 0.086 0.000 2.536 153 F HA 0.533 5.058 4.527 -0.003 0.000 0.322 153 F C -1.262 174.605 175.800 0.112 0.000 1.144 153 F CA -0.587 57.447 58.000 0.055 0.000 0.924 153 F CB 1.402 40.402 39.000 -0.001 0.000 1.181 153 F HN 0.262 nan 8.300 nan 0.000 0.438 154 Y N 5.462 125.484 120.300 -0.464 0.000 2.399 154 Y HA 0.419 4.968 4.550 -0.003 0.000 0.327 154 Y C 0.044 175.714 175.900 -0.383 0.000 1.111 154 Y CA -1.570 56.352 58.100 -0.296 0.000 1.047 154 Y CB 1.158 39.517 38.460 -0.169 0.000 1.259 154 Y HN 0.708 nan 8.280 nan 0.000 0.434 155 R N 4.071 124.125 120.500 -0.745 0.000 3.516 155 R HA -0.217 4.121 4.340 -0.003 0.000 0.271 155 R C 0.960 176.962 176.300 -0.497 0.000 1.098 155 R CA 1.254 56.974 56.100 -0.634 0.000 0.732 155 R CB -1.780 28.053 30.300 -0.779 0.000 1.152 155 R HN 1.629 nan 8.270 nan 0.000 0.455 156 G N -0.757 107.666 108.800 -0.629 0.000 2.148 156 G HA2 -0.333 3.626 3.960 -0.003 0.000 0.254 156 G HA3 -0.333 3.626 3.960 -0.003 0.000 0.254 156 G C -0.085 174.357 174.900 -0.763 0.000 0.981 156 G CA 0.796 45.538 45.100 -0.597 0.000 0.670 156 G HN 0.529 nan 8.290 nan 0.000 0.528 157 E N -1.067 118.558 120.200 -0.959 0.000 2.312 157 E HA 0.557 4.905 4.350 -0.003 0.000 0.267 157 E C -0.787 175.501 176.600 -0.519 0.000 0.894 157 E CA -1.093 54.983 56.400 -0.539 0.000 0.773 157 E CB 1.283 30.842 29.700 -0.236 0.000 1.241 157 E HN 0.189 nan 8.360 nan 0.000 0.432 158 Y N 0.542 120.842 120.300 0.000 0.000 2.336 158 Y HA 0.294 4.842 4.550 -0.002 0.000 0.331 158 Y C 0.950 176.876 175.900 0.044 0.000 1.211 158 Y CA 0.400 58.569 58.100 0.115 0.000 1.346 158 Y CB 1.300 39.857 38.460 0.161 0.000 1.271 158 Y HN 0.410 nan 8.280 nan 0.000 0.538 159 T N -0.043 114.647 114.554 0.226 0.000 2.626 159 T HA 0.803 5.152 4.350 -0.003 0.000 0.299 159 T C -0.713 174.034 174.700 0.079 0.000 1.181 159 T CA -0.150 62.022 62.100 0.120 0.000 1.053 159 T CB 1.361 70.276 68.868 0.080 0.000 1.566 159 T HN 0.910 nan 8.240 nan 0.000 0.486 160 G N 0.297 109.113 108.800 0.027 0.000 2.649 160 G HA2 0.625 4.584 3.960 -0.003 0.000 0.290 160 G HA3 0.625 4.584 3.960 -0.003 0.000 0.290 160 G C -0.913 173.969 174.900 -0.029 0.000 1.426 160 G CA -0.513 44.582 45.100 -0.009 0.000 0.794 160 G HN 1.037 nan 8.290 nan 0.000 0.483 161 I N -2.094 118.451 120.570 -0.042 0.000 2.886 161 I HA 0.765 4.933 4.170 -0.003 0.000 0.299 161 I C -0.212 175.886 176.117 -0.032 0.000 1.044 161 I CA -0.685 60.589 61.300 -0.044 0.000 1.310 161 I CB 1.734 39.709 38.000 -0.043 0.000 1.441 161 I HN 0.358 nan 8.210 nan 0.000 0.578 162 E N 6.021 126.202 120.200 -0.031 0.000 2.055 162 E HA 0.362 4.711 4.350 -0.003 0.000 0.274 162 E C -2.054 174.536 176.600 -0.017 0.000 0.949 162 E CA -2.799 53.589 56.400 -0.020 0.000 0.775 162 E CB 0.991 30.679 29.700 -0.020 0.000 1.097 162 E HN 0.422 nan 8.360 nan 0.000 0.404 163 P HA -0.123 nan 4.420 nan 0.000 0.222 163 P C 0.335 177.632 177.300 -0.004 0.000 1.147 163 P CA 0.881 63.977 63.100 -0.007 0.000 0.790 163 P CB 0.411 32.111 31.700 -0.001 0.000 0.780 164 E N 0.507 120.704 120.200 -0.005 0.000 2.265 164 E HA -0.150 4.199 4.350 -0.003 0.000 0.196 164 E C 1.664 178.260 176.600 -0.007 0.000 0.996 164 E CA 0.879 57.276 56.400 -0.005 0.000 0.832 164 E CB -0.242 29.456 29.700 -0.005 0.000 0.756 164 E HN 0.419 nan 8.360 nan 0.000 0.491 165 K N 0.702 121.095 120.400 -0.010 0.000 2.432 165 K HA 0.007 4.325 4.320 -0.003 0.000 0.196 165 K C 0.126 176.721 176.600 -0.008 0.000 1.038 165 K CA -0.049 56.230 56.287 -0.013 0.000 0.986 165 K CB 0.075 32.564 32.500 -0.019 0.000 0.782 165 K HN 0.018 nan 8.250 nan 0.000 0.485 166 N N 2.082 120.779 118.700 -0.004 0.000 2.440 166 N HA -0.006 4.732 4.740 -0.003 0.000 0.265 166 N C -0.813 174.699 175.510 0.003 0.000 1.239 166 N CA 0.753 53.805 53.050 0.004 0.000 0.909 166 N CB 0.846 39.337 38.487 0.008 0.000 1.066 166 N HN -0.082 nan 8.380 nan 0.000 0.474 167 T N 2.725 117.283 114.554 0.006 0.000 2.928 167 T HA 0.404 4.752 4.350 -0.003 0.000 0.296 167 T C -2.176 172.524 174.700 0.001 0.000 1.000 167 T CA -1.018 61.080 62.100 -0.003 0.000 0.989 167 T CB 1.494 70.353 68.868 -0.015 0.000 1.005 167 T HN 0.265 nan 8.240 nan 0.000 0.442 168 P HA 0.539 nan 4.420 nan 0.000 0.268 168 P C -1.231 176.044 177.300 -0.041 0.000 1.208 168 P CA -0.455 62.643 63.100 -0.003 0.000 0.777 168 P CB 0.379 32.073 31.700 -0.011 0.000 0.875 169 A N 0.653 123.450 122.820 -0.038 0.000 2.422 169 A HA 0.692 5.010 4.320 -0.003 0.000 0.302 169 A C -0.564 176.854 177.584 -0.277 0.000 1.041 169 A CA -0.414 51.513 52.037 -0.183 0.000 0.708 169 A CB 1.377 20.335 19.000 -0.071 0.000 1.257 169 A HN 0.625 nan 8.150 nan 0.000 0.414 170 Q N 0.276 119.748 119.800 -0.545 0.000 2.345 170 Q HA 0.687 5.025 4.340 -0.003 0.000 0.268 170 Q C -1.348 174.205 176.000 -0.744 0.000 1.054 170 Q CA -0.487 55.062 55.803 -0.423 0.000 0.835 170 Q CB 1.288 29.887 28.738 -0.232 0.000 1.339 170 Q HN 1.074 nan 8.270 nan 0.000 0.447 171 W N 0.578 121.823 121.300 -0.091 0.000 2.330 171 W HA 0.526 5.185 4.660 -0.002 0.000 0.286 171 W C 1.099 177.571 176.519 -0.078 0.000 1.019 171 W CA -0.240 57.036 57.345 -0.114 0.000 1.485 171 W CB 0.693 30.057 29.460 -0.159 0.000 1.457 171 W HN 1.071 nan 8.180 nan 0.000 0.359 172 R N 0.507 121.054 120.500 0.077 0.000 2.148 172 R HA -0.092 4.246 4.340 -0.003 0.000 0.227 172 R C 0.545 176.881 176.300 0.059 0.000 1.103 172 R CA 1.654 57.782 56.100 0.048 0.000 0.983 172 R CB -0.360 29.943 30.300 0.004 0.000 0.874 172 R HN 0.265 nan 8.270 nan 0.000 0.451 173 D N 0.343 120.792 120.400 0.081 0.000 2.422 173 D HA 0.244 4.883 4.640 -0.003 0.000 0.227 173 D C 0.812 177.146 176.300 0.057 0.000 1.190 173 D CA 0.564 54.601 54.000 0.061 0.000 0.905 173 D CB 0.521 41.358 40.800 0.062 0.000 1.034 173 D HN 0.467 nan 8.370 nan 0.000 0.507 174 D N 3.516 123.939 120.400 0.038 0.000 2.219 174 D HA -0.106 4.533 4.640 -0.003 0.000 0.205 174 D C 2.186 178.492 176.300 0.011 0.000 0.970 174 D CA 0.649 54.662 54.000 0.023 0.000 0.851 174 D CB -0.337 40.473 40.800 0.017 0.000 0.943 174 D HN 0.505 nan 8.370 nan 0.000 0.488 175 L N -0.523 120.709 121.223 0.015 0.000 2.362 175 L HA 0.013 4.352 4.340 -0.003 0.000 0.219 175 L C 1.569 178.446 176.870 0.011 0.000 1.134 175 L CA 0.951 55.797 54.840 0.010 0.000 0.807 175 L CB 0.052 42.118 42.059 0.012 0.000 0.927 175 L HN 0.288 nan 8.230 nan 0.000 0.447 176 E N -0.327 119.883 120.200 0.017 0.000 2.641 176 E HA 0.253 4.601 4.350 -0.003 0.000 0.224 176 E C 0.516 177.116 176.600 -0.001 0.000 0.951 176 E CA -0.006 56.409 56.400 0.025 0.000 1.102 176 E CB 0.666 30.397 29.700 0.052 0.000 1.091 176 E HN 0.215 nan 8.360 nan 0.000 0.507 177 A N 1.611 124.401 122.820 -0.051 0.000 2.531 177 A HA 0.204 4.522 4.320 -0.003 0.000 0.236 177 A C 0.036 177.540 177.584 -0.135 0.000 1.062 177 A CA -0.107 51.811 52.037 -0.198 0.000 0.760 177 A CB -0.174 18.729 19.000 -0.161 0.000 0.995 177 A HN -0.034 nan 8.150 nan 0.000 0.501 178 F N 1.177 120.806 119.950 -0.535 0.000 2.553 178 F HA 0.060 4.586 4.527 -0.002 0.000 0.356 178 F C 1.569 177.194 175.800 -0.292 0.000 1.142 178 F CA -0.451 57.298 58.000 -0.418 0.000 1.322 178 F CB -0.098 38.585 39.000 -0.529 0.000 1.126 178 F HN 0.497 nan 8.300 nan 0.000 0.599 179 L N 1.099 122.311 121.223 -0.019 0.000 2.191 179 L HA -0.187 4.152 4.340 -0.003 0.000 0.212 179 L C 2.056 178.904 176.870 -0.036 0.000 1.103 179 L CA 1.719 56.529 54.840 -0.050 0.000 0.769 179 L CB -0.569 41.445 42.059 -0.075 0.000 0.908 179 L HN 0.821 nan 8.230 nan 0.000 0.438 180 T N -3.492 111.054 114.554 -0.015 0.000 3.105 180 T HA 0.389 4.738 4.350 -0.003 0.000 0.253 180 T C 0.694 175.401 174.700 0.012 0.000 1.047 180 T CA 0.004 62.108 62.100 0.007 0.000 0.944 180 T CB 0.009 68.891 68.868 0.024 0.000 1.016 180 T HN 0.153 nan 8.240 nan 0.000 0.544 181 A N 2.593 125.374 122.820 -0.064 0.000 2.462 181 A HA 0.519 4.837 4.320 -0.003 0.000 0.243 181 A C 1.104 178.692 177.584 0.006 0.000 1.076 181 A CA -0.180 51.785 52.037 -0.120 0.000 0.773 181 A CB -0.100 18.584 19.000 -0.527 0.000 1.010 181 A HN 0.666 nan 8.150 nan 0.000 0.493 182 T N 0.000 114.611 114.554 0.095 0.000 3.816 182 T HA 0.000 4.348 4.350 -0.003 0.000 0.228 182 T CA 0.000 62.151 62.100 0.085 0.000 1.349 182 T CB 0.000 68.926 68.868 0.096 0.000 0.612 182 T HN 0.000 nan 8.240 nan 0.000 0.658