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 3l6q_1_A DATA FIRST_RESID 18 DATA SEQUENCE GGPAIGIDLG TTYSCVGVWR NDTVDIVPND QGNRTTPSYV AFTETERLIG DATA SEQUENCE DAAKNQVARN PENTVFDAKR LIGRKFDDQA VQSDMTHWPF KVVRGPKDKP DATA SEQUENCE IISVNYLGEK KEFHAEEISA MVLQKMKEIS EAYLGRQIKN AVVTVPAYFN DATA SEQUENCE DSQRQATKDA GAIAGLNVMR IINEPTAAAI AYGLDKKGTG ERNVLIFDLG DATA SEQUENCE GGTFDVSLLT IEDGIFEVKA TAGDTHLGGE DFDNRLVEFC VQDFKRKNRG DATA SEQUENCE MDLTTNARAL RRLRTQCERA KRTLSSSTQA TIELDSLYEG IDYSVAISRA DATA SEQUENCE RFEELCADYF RATLAPVEKV LKDAGMDKRS VHDVVLVGGS TRIPKVQALI DATA SEQUENCE QEFFNGKEPC KAINPDEAVA YGAAVQAAIL N 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 18 G HA2 0.000 nan 3.960 nan 0.000 0.244 18 G HA3 0.000 3.841 3.960 -0.198 0.000 0.244 18 G C 0.000 174.908 174.900 0.013 0.000 0.946 18 G CA 0.000 45.106 45.100 0.010 0.000 0.502 19 G N 1.293 110.100 108.800 0.013 0.000 2.569 19 G HA2 0.649 4.490 3.960 -0.198 0.000 0.249 19 G HA3 0.649 4.490 3.960 -0.198 0.000 0.249 19 G C -1.834 173.080 174.900 0.023 0.000 1.216 19 G CA -0.814 44.295 45.100 0.015 0.000 0.845 19 G HN 0.574 nan 8.290 nan 0.000 0.568 20 P HA 0.440 nan 4.420 nan 0.000 0.276 20 P C -0.582 176.742 177.300 0.040 0.000 1.244 20 P CA -0.269 62.857 63.100 0.042 0.000 0.801 20 P CB 1.345 33.074 31.700 0.048 0.000 1.006 21 A N 2.289 125.136 122.820 0.046 0.000 2.312 21 A HA 0.682 4.883 4.320 -0.198 0.000 0.326 21 A C 0.321 177.930 177.584 0.042 0.000 1.172 21 A CA -0.928 51.130 52.037 0.036 0.000 0.821 21 A CB 0.120 19.136 19.000 0.025 0.000 1.166 21 A HN 0.606 nan 8.150 nan 0.000 0.493 22 I N -0.149 120.441 120.570 0.032 0.000 2.525 22 I HA 0.794 4.846 4.170 -0.198 0.000 0.301 22 I C 0.359 176.487 176.117 0.018 0.000 0.992 22 I CA -0.815 60.503 61.300 0.030 0.000 1.162 22 I CB 2.014 40.032 38.000 0.029 0.000 1.332 22 I HN 0.539 nan 8.210 nan 0.000 0.458 23 G N 6.619 115.428 108.800 0.015 0.000 2.319 23 G HA2 0.637 4.478 3.960 -0.198 0.000 0.308 23 G HA3 0.637 4.478 3.960 -0.198 0.000 0.308 23 G C -0.650 174.253 174.900 0.005 0.000 1.117 23 G CA -0.626 44.478 45.100 0.007 0.000 0.903 23 G HN 0.621 nan 8.290 nan 0.000 0.436 24 I N 2.130 122.702 120.570 0.002 0.000 2.362 24 I HA 0.191 4.242 4.170 -0.198 0.000 0.289 24 I C -0.894 175.222 176.117 -0.001 0.000 0.994 24 I CA -0.832 60.469 61.300 0.003 0.000 1.158 24 I CB 2.224 40.227 38.000 0.004 0.000 1.315 24 I HN 0.337 nan 8.210 nan 0.000 0.451 25 D N 7.328 127.732 120.400 0.007 0.000 2.456 25 D HA 0.176 4.697 4.640 -0.198 0.000 0.219 25 D C -0.778 175.529 176.300 0.011 0.000 1.126 25 D CA -0.456 53.547 54.000 0.004 0.000 0.890 25 D CB 0.988 41.800 40.800 0.020 0.000 1.025 25 D HN 0.262 nan 8.370 nan 0.000 0.511 26 L N 4.717 125.937 121.223 -0.003 0.000 2.356 26 L HA 0.534 4.755 4.340 -0.198 0.000 0.282 26 L C 0.441 177.314 176.870 0.004 0.000 1.132 26 L CA -0.159 54.685 54.840 0.006 0.000 0.923 26 L CB 0.366 42.429 42.059 0.006 0.000 1.278 26 L HN 0.371 nan 8.230 nan 0.000 0.436 27 G N 2.097 110.916 108.800 0.032 0.000 2.504 27 G HA2 0.343 4.185 3.960 -0.198 0.000 0.288 27 G HA3 0.343 4.185 3.960 -0.198 0.000 0.288 27 G C 0.600 175.537 174.900 0.062 0.000 1.182 27 G CA 0.044 45.173 45.100 0.048 0.000 0.894 27 G HN 0.555 nan 8.290 nan 0.000 0.521 28 T N 0.090 114.690 114.554 0.076 0.000 2.652 28 T HA -0.180 4.051 4.350 -0.198 0.000 0.267 28 T C 2.654 177.416 174.700 0.103 0.000 1.039 28 T CA 2.493 64.653 62.100 0.099 0.000 1.153 28 T CB -0.296 68.642 68.868 0.116 0.000 0.863 28 T HN 0.739 nan 8.240 nan 0.000 0.428 29 T N -2.352 112.278 114.554 0.128 0.000 3.000 29 T HA 0.258 4.489 4.350 -0.198 0.000 0.248 29 T C 0.055 174.721 174.700 -0.056 0.000 1.034 29 T CA -0.177 61.985 62.100 0.102 0.000 1.060 29 T CB 0.019 69.002 68.868 0.191 0.000 0.983 29 T HN 0.306 nan 8.240 nan 0.000 0.482 30 Y N 0.561 120.913 120.300 0.087 0.000 2.534 30 Y HA 0.648 5.079 4.550 -0.197 0.000 0.345 30 Y C -0.474 175.449 175.900 0.039 0.000 1.031 30 Y CA -1.017 57.120 58.100 0.062 0.000 1.022 30 Y CB 2.656 41.143 38.460 0.044 0.000 1.292 30 Y HN 0.009 nan 8.280 nan 0.000 0.459 31 S N 1.249 117.059 115.700 0.183 0.000 2.532 31 S HA 0.703 5.054 4.470 -0.198 0.000 0.301 31 S C -1.442 173.216 174.600 0.097 0.000 1.083 31 S CA -0.633 57.629 58.200 0.103 0.000 1.025 31 S CB 1.771 65.002 63.200 0.051 0.000 1.056 31 S HN 0.707 nan 8.310 nan 0.000 0.494 32 C N 2.624 121.959 119.300 0.058 0.000 2.686 32 C HA 0.840 5.181 4.460 -0.198 0.000 0.318 32 C C -0.817 174.180 174.990 0.013 0.000 1.160 32 C CA -0.311 58.727 59.018 0.033 0.000 1.396 32 C CB 0.641 28.402 27.740 0.036 0.000 1.924 32 C HN 0.753 nan 8.230 nan 0.000 0.471 33 V N 5.358 125.267 119.914 -0.009 0.000 2.656 33 V HA 0.972 4.973 4.120 -0.198 0.000 0.307 33 V C 0.081 176.153 176.094 -0.037 0.000 1.051 33 V CA 0.720 63.011 62.300 -0.016 0.000 0.893 33 V CB 1.779 33.594 31.823 -0.014 0.000 0.999 33 V HN 1.293 nan 8.190 nan 0.000 0.426 34 G N 4.224 113.010 108.800 -0.023 0.000 2.533 34 G HA2 0.716 4.557 3.960 -0.198 0.000 0.304 34 G HA3 0.716 4.557 3.960 -0.198 0.000 0.304 34 G C -1.661 173.233 174.900 -0.011 0.000 1.263 34 G CA -0.663 44.414 45.100 -0.038 0.000 0.964 34 G HN 1.045 nan 8.290 nan 0.000 0.479 35 V N 0.619 120.528 119.914 -0.009 0.000 2.686 35 V HA 0.468 4.469 4.120 -0.198 0.000 0.306 35 V C -0.838 175.272 176.094 0.028 0.000 1.065 35 V CA -1.028 61.296 62.300 0.040 0.000 0.894 35 V CB 2.103 33.971 31.823 0.074 0.000 1.004 35 V HN 0.809 nan 8.190 nan 0.000 0.424 36 W N 6.608 127.855 121.300 -0.089 0.000 2.322 36 W HA 0.733 5.274 4.660 -0.199 0.000 0.307 36 W C -0.420 176.065 176.519 -0.056 0.000 1.220 36 W CA -0.362 56.920 57.345 -0.105 0.000 1.210 36 W CB 1.343 30.741 29.460 -0.103 0.000 1.223 36 W HN 0.844 nan 8.180 nan 0.000 0.511 37 R N 4.081 124.174 120.500 -0.678 0.000 2.664 37 R HA 0.214 4.435 4.340 -0.198 0.000 0.260 37 R C -0.154 175.812 176.300 -0.557 0.000 1.062 37 R CA -0.926 54.909 56.100 -0.442 0.000 0.902 37 R CB 0.204 30.400 30.300 -0.174 0.000 1.258 37 R HN 0.515 nan 8.270 nan 0.000 0.465 38 N N 1.958 120.443 118.700 -0.358 0.000 2.725 38 N HA -0.203 4.418 4.740 -0.198 0.000 0.251 38 N C -0.880 174.420 175.510 -0.349 0.000 1.031 38 N CA 1.642 54.534 53.050 -0.264 0.000 0.720 38 N CB -1.104 37.275 38.487 -0.180 0.000 0.930 38 N HN 0.997 nan 8.380 nan 0.000 0.543 39 D N -3.252 116.861 120.400 -0.479 0.000 3.076 39 D HA -0.164 4.357 4.640 -0.198 0.000 0.218 39 D C 0.419 176.319 176.300 -0.667 0.000 1.156 39 D CA 1.920 55.684 54.000 -0.393 0.000 0.921 39 D CB -1.744 39.006 40.800 -0.083 0.000 1.113 39 D HN 0.799 nan 8.370 nan 0.000 0.418 40 T N -4.559 109.313 114.554 -1.137 0.000 2.731 40 T HA 0.620 4.851 4.350 -0.198 0.000 0.300 40 T C -0.485 173.686 174.700 -0.881 0.000 1.283 40 T CA -0.891 60.741 62.100 -0.780 0.000 1.005 40 T CB 2.314 70.981 68.868 -0.335 0.000 1.420 40 T HN -0.131 nan 8.240 nan 0.000 0.503 41 V N 1.592 121.192 119.914 -0.523 0.000 2.394 41 V HA 0.464 4.465 4.120 -0.198 0.000 0.282 41 V C -0.822 175.125 176.094 -0.246 0.000 1.031 41 V CA -0.564 61.471 62.300 -0.442 0.000 0.881 41 V CB 1.349 32.694 31.823 -0.797 0.000 0.982 41 V HN 0.858 nan 8.190 nan 0.000 0.451 42 D N 4.514 124.818 120.400 -0.160 0.000 2.274 42 D HA 0.384 4.906 4.640 -0.198 0.000 0.239 42 D C -0.160 176.079 176.300 -0.101 0.000 1.104 42 D CA -0.301 53.653 54.000 -0.076 0.000 0.840 42 D CB 1.462 42.289 40.800 0.046 0.000 1.100 42 D HN 0.175 nan 8.370 nan 0.000 0.477 43 I N 2.974 123.475 120.570 -0.115 0.000 2.396 43 I HA 0.060 4.111 4.170 -0.198 0.000 0.289 43 I C 0.426 176.384 176.117 -0.265 0.000 1.056 43 I CA -0.516 60.705 61.300 -0.131 0.000 1.365 43 I CB 0.689 38.648 38.000 -0.068 0.000 1.407 43 I HN 0.028 nan 8.210 nan 0.000 0.509 44 V N 9.938 129.672 119.914 -0.300 0.000 2.485 44 V HA 0.097 4.098 4.120 -0.198 0.000 0.287 44 V C -1.795 174.088 176.094 -0.351 0.000 1.022 44 V CA -0.992 61.010 62.300 -0.497 0.000 1.067 44 V CB 0.234 31.873 31.823 -0.306 0.000 0.967 44 V HN 0.623 nan 8.190 nan 0.000 0.479 45 P HA 0.263 nan 4.420 nan 0.000 0.282 45 P C -0.629 176.603 177.300 -0.114 0.000 1.249 45 P CA -0.548 62.436 63.100 -0.194 0.000 0.806 45 P CB 0.981 32.591 31.700 -0.150 0.000 0.984 46 N N 1.276 119.942 118.700 -0.058 0.000 2.381 46 N HA 0.019 4.640 4.740 -0.198 0.000 0.289 46 N C 0.639 176.143 175.510 -0.010 0.000 1.288 46 N CA -0.065 52.969 53.050 -0.027 0.000 0.960 46 N CB -0.758 37.721 38.487 -0.014 0.000 1.116 46 N HN 0.204 nan 8.380 nan 0.000 0.557 47 D N -0.831 119.568 120.400 -0.002 0.000 2.133 47 D HA -0.199 4.322 4.640 -0.198 0.000 0.195 47 D C 1.154 177.456 176.300 0.002 0.000 0.997 47 D CA 1.759 55.761 54.000 0.003 0.000 0.840 47 D CB -0.310 40.490 40.800 -0.000 0.000 0.947 47 D HN 0.606 nan 8.370 nan 0.000 0.452 48 Q N -0.845 118.953 119.800 -0.003 0.000 2.360 48 Q HA 0.326 4.547 4.340 -0.198 0.000 0.202 48 Q C 1.232 177.229 176.000 -0.005 0.000 0.915 48 Q CA 0.622 56.423 55.803 -0.003 0.000 0.943 48 Q CB 0.779 29.514 28.738 -0.006 0.000 1.064 48 Q HN 0.367 nan 8.270 nan 0.000 0.511 49 G N 0.322 109.118 108.800 -0.008 0.000 2.157 49 G HA2 -0.222 3.619 3.960 -0.198 0.000 0.239 49 G HA3 -0.222 3.619 3.960 -0.198 0.000 0.239 49 G C -0.325 174.560 174.900 -0.025 0.000 0.982 49 G CA -0.259 44.833 45.100 -0.014 0.000 0.650 49 G HN 0.252 nan 8.290 nan 0.000 0.527 50 N N -0.023 118.665 118.700 -0.021 0.000 2.529 50 N HA 0.401 5.022 4.740 -0.198 0.000 0.278 50 N C 1.312 176.802 175.510 -0.034 0.000 1.146 50 N CA -0.335 52.703 53.050 -0.020 0.000 0.980 50 N CB 0.869 39.358 38.487 0.003 0.000 1.124 50 N HN 0.311 nan 8.380 nan 0.000 0.458 51 R N -0.412 120.063 120.500 -0.042 0.000 2.240 51 R HA 0.018 4.239 4.340 -0.198 0.000 0.203 51 R C 0.421 176.704 176.300 -0.027 0.000 1.011 51 R CA 0.642 56.710 56.100 -0.053 0.000 1.007 51 R CB 0.149 30.416 30.300 -0.055 0.000 0.911 51 R HN 0.690 nan 8.270 nan 0.000 0.468 52 T N -2.282 112.271 114.554 -0.002 0.000 2.907 52 T HA 0.462 4.693 4.350 -0.198 0.000 0.292 52 T C -0.340 174.467 174.700 0.178 0.000 1.043 52 T CA -0.687 61.455 62.100 0.070 0.000 1.003 52 T CB 2.787 71.647 68.868 -0.012 0.000 1.084 52 T HN -0.239 nan 8.240 nan 0.000 0.483 53 T N 3.678 118.378 114.554 0.244 0.000 2.879 53 T HA 0.553 4.784 4.350 -0.198 0.000 0.290 53 T C -2.878 171.869 174.700 0.079 0.000 0.993 53 T CA -1.162 61.031 62.100 0.155 0.000 0.975 53 T CB 1.618 70.518 68.868 0.053 0.000 0.981 53 T HN 0.457 nan 8.240 nan 0.000 0.439 54 P HA 0.116 nan 4.420 nan 0.000 0.265 54 P C -0.207 177.042 177.300 -0.084 0.000 1.193 54 P CA -0.099 62.728 63.100 -0.456 0.000 0.765 54 P CB 0.299 31.713 31.700 -0.476 0.000 0.823 55 S N 2.446 118.132 115.700 -0.023 0.000 4.069 55 S HA 0.177 4.529 4.470 -0.198 0.000 0.192 55 S C -0.455 174.141 174.600 -0.006 0.000 1.441 55 S CA 0.155 58.355 58.200 0.000 0.000 0.994 55 S CB -1.264 61.927 63.200 -0.016 0.000 1.456 55 S HN 0.314 nan 8.310 nan 0.000 0.458 56 Y N 0.022 120.229 120.300 -0.156 0.000 2.446 56 Y HA 0.585 5.015 4.550 -0.199 0.000 0.345 56 Y C -0.100 175.672 175.900 -0.215 0.000 0.984 56 Y CA -0.995 57.015 58.100 -0.149 0.000 1.058 56 Y CB 1.611 39.981 38.460 -0.148 0.000 1.220 56 Y HN 0.020 nan 8.280 nan 0.000 0.455 57 V N 2.661 122.469 119.914 -0.175 0.000 2.638 57 V HA 0.877 4.878 4.120 -0.198 0.000 0.306 57 V C -0.719 175.079 176.094 -0.493 0.000 1.052 57 V CA -0.912 61.150 62.300 -0.397 0.000 0.885 57 V CB 1.604 33.120 31.823 -0.512 0.000 0.999 57 V HN 0.851 nan 8.190 nan 0.000 0.424 58 A N 4.169 126.625 122.820 -0.607 0.000 2.374 58 A HA 0.979 5.180 4.320 -0.198 0.000 0.317 58 A C -1.427 175.695 177.584 -0.770 0.000 1.094 58 A CA -0.406 51.348 52.037 -0.473 0.000 0.765 58 A CB 1.243 20.136 19.000 -0.179 0.000 1.268 58 A HN 0.624 nan 8.150 nan 0.000 0.438 59 F N 0.969 120.839 119.950 -0.132 0.000 2.493 59 F HA 0.611 5.019 4.527 -0.198 0.000 0.329 59 F C 0.921 176.764 175.800 0.071 0.000 1.126 59 F CA -0.146 57.775 58.000 -0.131 0.000 0.937 59 F CB 2.616 41.459 39.000 -0.263 0.000 1.146 59 F HN 0.729 nan 8.300 nan 0.000 0.442 60 T N -1.630 113.116 114.554 0.319 0.000 2.807 60 T HA 0.407 4.638 4.350 -0.198 0.000 0.277 60 T C 0.687 175.548 174.700 0.269 0.000 1.006 60 T CA -0.588 61.654 62.100 0.236 0.000 1.006 60 T CB 1.400 70.352 68.868 0.139 0.000 1.274 60 T HN 0.456 nan 8.240 nan 0.000 0.569 61 E N 0.126 120.422 120.200 0.161 0.000 2.347 61 E HA 0.056 4.287 4.350 -0.198 0.000 0.196 61 E C 1.742 178.390 176.600 0.079 0.000 1.008 61 E CA 1.510 57.975 56.400 0.108 0.000 0.852 61 E CB -0.077 29.666 29.700 0.070 0.000 0.783 61 E HN 0.856 nan 8.360 nan 0.000 0.505 62 T N -3.189 111.425 114.554 0.101 0.000 2.969 62 T HA 0.152 4.383 4.350 -0.198 0.000 0.258 62 T C 0.343 175.104 174.700 0.101 0.000 0.962 62 T CA -0.268 61.873 62.100 0.069 0.000 0.903 62 T CB 0.184 69.082 68.868 0.051 0.000 1.177 62 T HN 0.221 nan 8.240 nan 0.000 0.511 63 E N 0.632 120.943 120.200 0.184 0.000 2.447 63 E HA 0.556 4.787 4.350 -0.198 0.000 0.279 63 E C -1.362 175.430 176.600 0.319 0.000 1.053 63 E CA -1.387 55.145 56.400 0.220 0.000 0.840 63 E CB 1.273 31.036 29.700 0.105 0.000 1.409 63 E HN 0.157 nan 8.360 nan 0.000 0.461 64 R N 1.430 122.049 120.500 0.198 0.000 2.711 64 R HA 0.605 4.826 4.340 -0.198 0.000 0.284 64 R C -1.647 174.557 176.300 -0.160 0.000 0.968 64 R CA -0.762 55.268 56.100 -0.117 0.000 0.924 64 R CB 0.821 30.959 30.300 -0.270 0.000 1.162 64 R HN 0.584 nan 8.270 nan 0.000 0.465 65 L N 3.286 124.343 121.223 -0.277 0.000 2.381 65 L HA 0.574 4.795 4.340 -0.198 0.000 0.268 65 L C -0.298 176.428 176.870 -0.240 0.000 0.997 65 L CA -0.948 53.779 54.840 -0.189 0.000 0.818 65 L CB 1.993 43.972 42.059 -0.132 0.000 1.310 65 L HN 0.440 nan 8.230 nan 0.000 0.416 66 I N 0.808 121.281 120.570 -0.161 0.000 2.646 66 I HA 0.691 4.742 4.170 -0.198 0.000 0.299 66 I C 0.933 176.995 176.117 -0.092 0.000 1.036 66 I CA -0.268 60.947 61.300 -0.143 0.000 1.074 66 I CB 1.126 39.053 38.000 -0.122 0.000 1.258 66 I HN 0.802 nan 8.210 nan 0.000 0.430 67 G N 5.074 113.834 108.800 -0.068 0.000 2.591 67 G HA2 -0.296 3.545 3.960 -0.198 0.000 0.298 67 G HA3 -0.296 3.545 3.960 -0.198 0.000 0.298 67 G C 0.726 175.561 174.900 -0.109 0.000 1.195 67 G CA 0.642 45.703 45.100 -0.065 0.000 0.989 67 G HN 0.588 nan 8.290 nan 0.000 0.551 68 D N 0.894 121.240 120.400 -0.091 0.000 2.092 68 D HA -0.062 4.459 4.640 -0.198 0.000 0.193 68 D C 2.888 179.125 176.300 -0.105 0.000 0.994 68 D CA 2.399 56.339 54.000 -0.100 0.000 0.828 68 D CB -0.743 40.027 40.800 -0.051 0.000 0.963 68 D HN 0.769 nan 8.370 nan 0.000 0.450 69 A N 1.187 123.960 122.820 -0.078 0.000 1.940 69 A HA -0.096 4.105 4.320 -0.198 0.000 0.219 69 A C 2.321 179.855 177.584 -0.084 0.000 1.176 69 A CA 2.318 54.313 52.037 -0.070 0.000 0.631 69 A CB -0.557 18.410 19.000 -0.055 0.000 0.814 69 A HN 0.271 nan 8.150 nan 0.000 0.446 70 A N -0.455 122.306 122.820 -0.099 0.000 1.872 70 A HA -0.113 4.089 4.320 -0.198 0.000 0.214 70 A C 2.146 179.669 177.584 -0.101 0.000 1.187 70 A CA 1.811 53.797 52.037 -0.085 0.000 0.614 70 A CB -0.437 18.522 19.000 -0.068 0.000 0.826 70 A HN 0.497 nan 8.150 nan 0.000 0.442 71 K N -0.388 119.855 120.400 -0.260 0.000 2.097 71 K HA -0.156 4.045 4.320 -0.198 0.000 0.206 71 K C 1.482 177.920 176.600 -0.270 0.000 1.049 71 K CA 1.333 57.313 56.287 -0.511 0.000 0.933 71 K CB -0.175 31.829 32.500 -0.826 0.000 0.717 71 K HN 0.387 nan 8.250 nan 0.000 0.442 72 N N 1.347 119.945 118.700 -0.170 0.000 2.272 72 N HA -0.180 4.441 4.740 -0.198 0.000 0.185 72 N C 1.190 176.661 175.510 -0.066 0.000 1.014 72 N CA 1.264 54.253 53.050 -0.102 0.000 0.870 72 N CB -0.010 38.434 38.487 -0.072 0.000 0.975 72 N HN 0.458 nan 8.380 nan 0.000 0.433 73 Q N -0.732 119.036 119.800 -0.053 0.000 2.179 73 Q HA 0.263 4.484 4.340 -0.198 0.000 0.213 73 Q C 1.316 177.321 176.000 0.009 0.000 0.833 73 Q CA -0.060 55.734 55.803 -0.016 0.000 0.990 73 Q CB -0.191 28.544 28.738 -0.006 0.000 1.132 73 Q HN -0.036 nan 8.270 nan 0.000 0.493 74 V N 0.689 120.602 119.914 -0.002 0.000 2.324 74 V HA -0.316 3.685 4.120 -0.198 0.000 0.250 74 V C 2.142 178.276 176.094 0.066 0.000 1.060 74 V CA 2.361 64.695 62.300 0.057 0.000 1.042 74 V CB -0.714 31.138 31.823 0.049 0.000 0.650 74 V HN 0.584 nan 8.190 nan 0.000 0.450 75 A N -0.236 122.601 122.820 0.029 0.000 1.908 75 A HA -0.255 3.946 4.320 -0.198 0.000 0.218 75 A C 2.315 179.927 177.584 0.047 0.000 1.181 75 A CA 2.113 54.170 52.037 0.033 0.000 0.627 75 A CB -0.580 18.427 19.000 0.012 0.000 0.818 75 A HN 0.609 nan 8.150 nan 0.000 0.445 76 R N -1.610 118.917 120.500 0.044 0.000 2.200 76 R HA 0.008 4.229 4.340 -0.198 0.000 0.208 76 R C 0.193 176.532 176.300 0.065 0.000 1.033 76 R CA 0.968 57.097 56.100 0.048 0.000 1.000 76 R CB 0.034 30.357 30.300 0.037 0.000 0.906 76 R HN 0.473 nan 8.270 nan 0.000 0.462 77 N N -0.006 118.743 118.700 0.080 0.000 2.703 77 N HA 0.111 4.732 4.740 -0.198 0.000 0.283 77 N C -2.175 173.418 175.510 0.139 0.000 1.851 77 N CA -1.777 51.334 53.050 0.101 0.000 0.826 77 N CB 1.037 39.578 38.487 0.090 0.000 1.239 77 N HN -0.147 nan 8.380 nan 0.000 0.495 78 P HA -0.098 nan 4.420 nan 0.000 0.217 78 P C 0.746 178.195 177.300 0.248 0.000 1.151 78 P CA 1.109 64.335 63.100 0.211 0.000 0.828 78 P CB 0.654 32.463 31.700 0.181 0.000 0.788 79 E N -0.298 120.019 120.200 0.196 0.000 2.153 79 E HA -0.097 4.134 4.350 -0.198 0.000 0.194 79 E C 1.121 177.854 176.600 0.222 0.000 0.988 79 E CA 0.814 57.335 56.400 0.200 0.000 0.811 79 E CB -0.216 29.572 29.700 0.146 0.000 0.746 79 E HN 0.324 nan 8.360 nan 0.000 0.466 80 N N 0.007 118.826 118.700 0.199 0.000 2.204 80 N HA 0.034 4.655 4.740 -0.198 0.000 0.219 80 N C -0.719 174.896 175.510 0.175 0.000 1.151 80 N CA 0.236 53.410 53.050 0.207 0.000 0.867 80 N CB 1.427 40.045 38.487 0.218 0.000 1.043 80 N HN -0.109 nan 8.380 nan 0.000 0.516 81 T N 1.433 116.081 114.554 0.157 0.000 2.801 81 T HA 0.336 4.567 4.350 -0.198 0.000 0.306 81 T C 0.309 175.022 174.700 0.021 0.000 1.020 81 T CA -0.326 61.843 62.100 0.115 0.000 0.948 81 T CB 1.767 70.765 68.868 0.216 0.000 0.962 81 T HN -0.244 nan 8.240 nan 0.000 0.465 82 V N 5.935 125.679 119.914 -0.283 0.000 2.509 82 V HA 0.734 4.735 4.120 -0.198 0.000 0.284 82 V C -0.216 175.496 176.094 -0.636 0.000 1.047 82 V CA -0.614 61.186 62.300 -0.832 0.000 0.952 82 V CB 0.223 31.578 31.823 -0.780 0.000 0.988 82 V HN 0.852 nan 8.190 nan 0.000 0.469 83 F N 0.579 119.997 119.950 -0.887 0.000 2.715 83 F HA 0.712 5.121 4.527 -0.197 0.000 0.318 83 F C 0.014 175.520 175.800 -0.490 0.000 1.141 83 F CA -1.294 56.224 58.000 -0.804 0.000 0.950 83 F CB 1.169 39.408 39.000 -1.268 0.000 1.374 83 F HN 0.396 nan 8.300 nan 0.000 0.477 84 D N -0.068 120.266 120.400 -0.110 0.000 2.945 84 D HA -0.196 4.325 4.640 -0.198 0.000 0.225 84 D C 1.283 177.519 176.300 -0.106 0.000 1.158 84 D CA 1.056 55.075 54.000 0.031 0.000 0.805 84 D CB -1.152 39.840 40.800 0.320 0.000 1.098 84 D HN 0.934 nan 8.370 nan 0.000 0.426 85 A N -0.030 122.666 122.820 -0.207 0.000 2.070 85 A HA -0.192 4.009 4.320 -0.198 0.000 0.220 85 A C 2.068 179.653 177.584 0.001 0.000 1.159 85 A CA 1.929 53.865 52.037 -0.168 0.000 0.656 85 A CB -0.213 18.671 19.000 -0.194 0.000 0.800 85 A HN 0.319 nan 8.150 nan 0.000 0.453 86 K N -0.192 120.250 120.400 0.071 0.000 2.209 86 K HA -0.109 4.093 4.320 -0.198 0.000 0.204 86 K C 1.987 178.742 176.600 0.258 0.000 1.048 86 K CA 1.200 57.598 56.287 0.184 0.000 0.940 86 K CB -0.104 32.502 32.500 0.177 0.000 0.729 86 K HN 0.492 nan 8.250 nan 0.000 0.451 87 R N -0.356 120.300 120.500 0.258 0.000 2.236 87 R HA -0.029 4.193 4.340 -0.198 0.000 0.208 87 R C 1.624 178.093 176.300 0.281 0.000 1.036 87 R CA 0.378 56.671 56.100 0.321 0.000 1.001 87 R CB 0.086 30.674 30.300 0.480 0.000 0.896 87 R HN 0.112 nan 8.270 nan 0.000 0.464 88 L N 0.392 121.745 121.223 0.217 0.000 2.425 88 L HA 0.244 4.465 4.340 -0.198 0.000 0.215 88 L C 0.776 177.694 176.870 0.080 0.000 1.065 88 L CA 0.287 55.230 54.840 0.172 0.000 0.842 88 L CB 0.197 42.334 42.059 0.131 0.000 1.033 88 L HN 0.022 nan 8.230 nan 0.000 0.474 89 I N 0.623 121.219 120.570 0.043 0.000 2.828 89 I HA 0.061 4.112 4.170 -0.198 0.000 0.292 89 I C 1.398 177.447 176.117 -0.113 0.000 1.206 89 I CA 1.235 62.527 61.300 -0.013 0.000 1.420 89 I CB 0.071 38.082 38.000 0.020 0.000 1.368 89 I HN 0.579 nan 8.210 nan 0.000 0.556 90 G N 5.875 114.624 108.800 -0.085 0.000 2.175 90 G HA2 -0.308 3.533 3.960 -0.198 0.000 0.265 90 G HA3 -0.308 3.533 3.960 -0.198 0.000 0.265 90 G C 0.468 175.313 174.900 -0.091 0.000 0.979 90 G CA 0.186 45.218 45.100 -0.115 0.000 0.663 90 G HN 0.648 nan 8.290 nan 0.000 0.533 91 R N -0.374 120.101 120.500 -0.042 0.000 2.607 91 R HA 0.654 4.875 4.340 -0.198 0.000 0.261 91 R C 0.233 176.556 176.300 0.037 0.000 1.051 91 R CA -0.666 55.429 56.100 -0.007 0.000 1.110 91 R CB 0.922 31.230 30.300 0.014 0.000 1.158 91 R HN 0.159 nan 8.270 nan 0.000 0.543 92 K N 0.663 121.089 120.400 0.043 0.000 2.118 92 K HA 0.147 4.348 4.320 -0.198 0.000 0.254 92 K C 0.524 177.191 176.600 0.113 0.000 0.961 92 K CA -0.442 55.895 56.287 0.084 0.000 0.876 92 K CB 0.994 33.531 32.500 0.062 0.000 1.077 92 K HN 0.375 nan 8.250 nan 0.000 0.440 93 F N 2.657 122.628 119.950 0.035 0.000 2.091 93 F HA -0.262 4.147 4.527 -0.197 0.000 0.299 93 F C 1.600 177.412 175.800 0.020 0.000 1.103 93 F CA 2.279 60.302 58.000 0.039 0.000 1.228 93 F CB 0.061 39.084 39.000 0.038 0.000 0.984 93 F HN 0.705 nan 8.300 nan 0.000 0.477 94 D N -1.189 119.232 120.400 0.034 0.000 2.363 94 D HA -0.065 4.456 4.640 -0.198 0.000 0.226 94 D C -0.040 176.204 176.300 -0.095 0.000 1.020 94 D CA 0.102 54.063 54.000 -0.064 0.000 0.892 94 D CB -1.248 39.585 40.800 0.054 0.000 0.900 94 D HN 0.160 nan 8.370 nan 0.000 0.531 95 D N 1.162 121.516 120.400 -0.076 0.000 2.533 95 D HA -0.071 4.450 4.640 -0.198 0.000 0.236 95 D C 1.395 177.632 176.300 -0.105 0.000 1.137 95 D CA 0.197 54.158 54.000 -0.064 0.000 0.867 95 D CB 0.955 41.733 40.800 -0.035 0.000 1.170 95 D HN 0.160 nan 8.370 nan 0.000 0.474 96 Q N 3.185 122.935 119.800 -0.082 0.000 2.077 96 Q HA -0.264 3.958 4.340 -0.198 0.000 0.206 96 Q C 1.701 177.634 176.000 -0.110 0.000 0.989 96 Q CA 2.418 58.164 55.803 -0.095 0.000 0.853 96 Q CB -0.115 28.583 28.738 -0.066 0.000 0.907 96 Q HN 0.577 nan 8.270 nan 0.000 0.418 97 A N -0.467 122.309 122.820 -0.073 0.000 1.933 97 A HA -0.117 4.084 4.320 -0.198 0.000 0.218 97 A C 2.261 179.779 177.584 -0.110 0.000 1.175 97 A CA 1.554 53.560 52.037 -0.051 0.000 0.628 97 A CB -0.716 18.292 19.000 0.013 0.000 0.814 97 A HN 0.308 nan 8.150 nan 0.000 0.444 98 V N -0.154 119.690 119.914 -0.118 0.000 2.270 98 V HA -0.236 3.765 4.120 -0.198 0.000 0.245 98 V C 2.720 178.625 176.094 -0.315 0.000 1.043 98 V CA 1.962 64.169 62.300 -0.155 0.000 1.014 98 V CB -0.733 31.029 31.823 -0.103 0.000 0.645 98 V HN 0.521 nan 8.190 nan 0.000 0.447 99 Q N -0.303 119.299 119.800 -0.330 0.000 2.124 99 Q HA -0.173 4.048 4.340 -0.198 0.000 0.202 99 Q C 2.570 178.356 176.000 -0.357 0.000 0.977 99 Q CA 2.027 57.616 55.803 -0.356 0.000 0.850 99 Q CB -0.725 27.837 28.738 -0.294 0.000 0.901 99 Q HN 0.636 nan 8.270 nan 0.000 0.429 100 S N 0.729 116.228 115.700 -0.336 0.000 2.355 100 S HA -0.138 4.213 4.470 -0.198 0.000 0.222 100 S C 1.359 175.575 174.600 -0.640 0.000 1.031 100 S CA 1.254 59.231 58.200 -0.373 0.000 0.993 100 S CB -0.032 63.005 63.200 -0.271 0.000 0.859 100 S HN 0.219 nan 8.310 nan 0.000 0.453 101 D N 1.134 121.072 120.400 -0.771 0.000 2.123 101 D HA -0.083 4.438 4.640 -0.198 0.000 0.196 101 D C 1.964 177.058 176.300 -2.011 0.000 0.992 101 D CA 1.148 54.277 54.000 -1.451 0.000 0.833 101 D CB -0.409 39.726 40.800 -1.109 0.000 0.954 101 D HN 0.438 nan 8.370 nan 0.000 0.455 102 M N 0.393 119.257 119.600 -1.226 0.000 2.195 102 M HA -0.166 4.195 4.480 -0.198 0.000 0.260 102 M C 2.118 178.093 176.300 -0.541 0.000 1.066 102 M CA 1.725 56.611 55.300 -0.690 0.000 1.089 102 M CB -0.368 32.043 32.600 -0.314 0.000 1.377 102 M HN 0.125 nan 8.290 nan 0.000 0.411 103 T N -2.435 111.782 114.554 -0.562 0.000 3.007 103 T HA -0.151 4.080 4.350 -0.198 0.000 0.270 103 T C 1.059 175.600 174.700 -0.266 0.000 1.107 103 T CA 1.472 63.367 62.100 -0.341 0.000 1.118 103 T CB -0.625 68.077 68.868 -0.276 0.000 0.889 103 T HN 0.656 nan 8.240 nan 0.000 0.506 104 H N -2.501 116.361 119.070 -0.348 0.000 2.592 104 H HA 0.419 4.857 4.556 -0.197 0.000 0.279 104 H C -0.640 174.632 175.328 -0.093 0.000 1.089 104 H CA -1.861 54.059 56.048 -0.213 0.000 1.150 104 H CB -0.418 29.232 29.762 -0.187 0.000 1.575 104 H HN 0.301 nan 8.280 nan 0.000 0.547 105 W N 1.896 123.086 121.300 -0.184 0.000 2.429 105 W HA 0.358 4.899 4.660 -0.199 0.000 0.314 105 W C -2.096 174.179 176.519 -0.406 0.000 1.062 105 W CA -2.978 54.072 57.345 -0.493 0.000 1.211 105 W CB 1.617 30.325 29.460 -1.253 0.000 1.305 105 W HN 0.100 nan 8.180 nan 0.000 0.476 106 P HA -0.050 nan 4.420 nan 0.000 0.231 106 P C 0.102 177.457 177.300 0.092 0.000 1.168 106 P CA 0.697 63.859 63.100 0.104 0.000 0.779 106 P CB 0.009 31.850 31.700 0.235 0.000 0.844 107 F N -0.716 119.294 119.950 0.099 0.000 2.371 107 F HA 0.496 4.904 4.527 -0.199 0.000 0.329 107 F C 0.552 176.391 175.800 0.065 0.000 1.107 107 F CA -2.024 55.998 58.000 0.036 0.000 1.137 107 F CB 0.420 39.375 39.000 -0.074 0.000 1.214 107 F HN -0.403 nan 8.300 nan 0.000 0.536 108 K N 2.130 122.672 120.400 0.238 0.000 2.322 108 K HA 0.503 4.704 4.320 -0.198 0.000 0.283 108 K C -1.518 175.217 176.600 0.225 0.000 1.042 108 K CA -0.478 55.910 56.287 0.168 0.000 0.958 108 K CB 0.867 33.438 32.500 0.118 0.000 0.984 108 K HN 0.707 nan 8.250 nan 0.000 0.473 109 V N 5.995 126.046 119.914 0.228 0.000 2.376 109 V HA 0.276 4.277 4.120 -0.198 0.000 0.287 109 V C -0.300 175.998 176.094 0.340 0.000 1.015 109 V CA -0.897 61.585 62.300 0.302 0.000 0.834 109 V CB 1.140 33.198 31.823 0.393 0.000 1.001 109 V HN 0.631 nan 8.190 nan 0.000 0.428 110 V N 2.142 122.148 119.914 0.154 0.000 3.019 110 V HA 0.675 4.676 4.120 -0.198 0.000 0.317 110 V C 0.022 175.765 176.094 -0.585 0.000 1.094 110 V CA -1.228 60.988 62.300 -0.140 0.000 1.000 110 V CB 1.882 33.629 31.823 -0.127 0.000 1.060 110 V HN 0.821 nan 8.190 nan 0.000 0.443 111 R N 1.065 120.853 120.500 -1.186 0.000 2.347 111 R HA 0.541 4.762 4.340 -0.198 0.000 0.304 111 R C 0.273 176.331 176.300 -0.404 0.000 1.072 111 R CA 0.479 55.924 56.100 -1.091 0.000 0.980 111 R CB 0.680 30.351 30.300 -1.048 0.000 0.986 111 R HN 1.175 nan 8.270 nan 0.000 0.448 112 G N 4.191 112.868 108.800 -0.205 0.000 2.552 112 G HA2 0.458 4.299 3.960 -0.198 0.000 0.318 112 G HA3 0.458 4.299 3.960 -0.198 0.000 0.318 112 G C -2.571 172.306 174.900 -0.039 0.000 1.240 112 G CA -1.372 43.678 45.100 -0.083 0.000 1.002 112 G HN 0.440 nan 8.290 nan 0.000 0.493 113 P HA 0.316 nan 4.420 nan 0.000 0.268 113 P C 0.318 177.627 177.300 0.015 0.000 1.205 113 P CA 1.079 64.177 63.100 -0.002 0.000 0.771 113 P CB 0.581 32.282 31.700 0.002 0.000 0.858 114 K N 2.033 122.438 120.400 0.008 0.000 3.129 114 K HA -0.232 3.969 4.320 -0.198 0.000 0.273 114 K C 0.545 177.163 176.600 0.030 0.000 1.123 114 K CA 1.426 57.721 56.287 0.013 0.000 0.800 114 K CB -2.987 29.516 32.500 0.005 0.000 1.238 114 K HN 0.755 nan 8.250 nan 0.000 0.492 115 D N -1.542 118.880 120.400 0.038 0.000 2.772 115 D HA -0.148 4.373 4.640 -0.198 0.000 0.233 115 D C -0.058 176.316 176.300 0.122 0.000 1.143 115 D CA 1.957 56.006 54.000 0.082 0.000 0.700 115 D CB -0.847 40.008 40.800 0.091 0.000 1.076 115 D HN 0.995 nan 8.370 nan 0.000 0.430 116 K N 0.399 120.861 120.400 0.103 0.000 2.183 116 K HA 0.467 4.668 4.320 -0.198 0.000 0.274 116 K C -2.531 174.189 176.600 0.199 0.000 1.009 116 K CA -2.093 54.282 56.287 0.146 0.000 0.888 116 K CB 1.151 33.727 32.500 0.128 0.000 1.078 116 K HN -0.059 nan 8.250 nan 0.000 0.459 117 P HA 0.093 nan 4.420 nan 0.000 0.271 117 P C -0.795 176.628 177.300 0.206 0.000 1.220 117 P CA 0.190 63.485 63.100 0.325 0.000 0.768 117 P CB 0.469 32.374 31.700 0.341 0.000 0.848 118 I N 4.474 125.110 120.570 0.109 0.000 2.362 118 I HA 0.320 4.371 4.170 -0.198 0.000 0.289 118 I C 0.333 176.472 176.117 0.037 0.000 0.994 118 I CA -0.873 60.418 61.300 -0.015 0.000 1.158 118 I CB 1.216 39.138 38.000 -0.129 0.000 1.315 118 I HN 0.139 nan 8.210 nan 0.000 0.451 119 I N 5.293 125.882 120.570 0.033 0.000 2.396 119 I HA 0.104 4.155 4.170 -0.198 0.000 0.289 119 I C 0.514 176.647 176.117 0.027 0.000 1.056 119 I CA 0.302 61.642 61.300 0.067 0.000 1.365 119 I CB 1.099 39.105 38.000 0.011 0.000 1.407 119 I HN 0.479 nan 8.210 nan 0.000 0.509 120 S N 6.965 122.691 115.700 0.044 0.000 2.456 120 S HA 0.743 5.094 4.470 -0.198 0.000 0.316 120 S C -0.442 174.178 174.600 0.033 0.000 1.089 120 S CA -0.580 57.618 58.200 -0.004 0.000 1.101 120 S CB 0.748 63.943 63.200 -0.009 0.000 0.995 120 S HN 0.455 nan 8.310 nan 0.000 0.468 121 V N 2.643 122.551 119.914 -0.009 0.000 3.156 121 V HA 0.708 4.709 4.120 -0.198 0.000 0.311 121 V C -0.789 175.316 176.094 0.018 0.000 1.208 121 V CA -1.204 61.110 62.300 0.024 0.000 1.063 121 V CB 1.900 33.724 31.823 0.002 0.000 1.098 121 V HN 0.772 nan 8.190 nan 0.000 0.452 122 N N 1.127 119.876 118.700 0.083 0.000 2.408 122 N HA 0.495 5.116 4.740 -0.198 0.000 0.280 122 N C -2.114 173.529 175.510 0.222 0.000 1.002 122 N CA -0.121 52.995 53.050 0.110 0.000 0.907 122 N CB 1.771 40.319 38.487 0.101 0.000 1.161 122 N HN 0.858 nan 8.380 nan 0.000 0.488 123 Y N 3.059 123.377 120.300 0.030 0.000 2.361 123 Y HA 0.249 4.680 4.550 -0.198 0.000 0.328 123 Y C -0.034 175.903 175.900 0.063 0.000 1.044 123 Y CA -1.037 57.117 58.100 0.090 0.000 1.085 123 Y CB 0.464 38.947 38.460 0.039 0.000 1.194 123 Y HN 0.505 nan 8.280 nan 0.000 0.438 124 L N 6.245 127.490 121.223 0.036 0.000 3.597 124 L HA -0.266 3.955 4.340 -0.198 0.000 0.440 124 L C 1.121 177.962 176.870 -0.048 0.000 1.277 124 L CA 1.088 55.861 54.840 -0.113 0.000 0.852 124 L CB -1.696 40.154 42.059 -0.349 0.000 1.708 124 L HN 1.157 nan 8.230 nan 0.000 0.885 125 G N -1.751 107.059 108.800 0.018 0.000 2.166 125 G HA2 -0.259 3.582 3.960 -0.198 0.000 0.260 125 G HA3 -0.259 3.582 3.960 -0.198 0.000 0.260 125 G C 0.210 175.111 174.900 0.002 0.000 0.986 125 G CA 0.850 45.959 45.100 0.014 0.000 0.683 125 G HN 0.517 nan 8.290 nan 0.000 0.527 126 E N -0.471 119.728 120.200 -0.002 0.000 2.369 126 E HA 0.443 4.675 4.350 -0.198 0.000 0.270 126 E C -0.233 176.363 176.600 -0.007 0.000 0.909 126 E CA -1.023 55.367 56.400 -0.017 0.000 0.775 126 E CB 1.137 30.809 29.700 -0.047 0.000 1.270 126 E HN 0.056 nan 8.360 nan 0.000 0.445 127 K N 1.533 121.916 120.400 -0.028 0.000 2.368 127 K HA 0.194 4.395 4.320 -0.198 0.000 0.282 127 K C -0.156 176.386 176.600 -0.097 0.000 1.035 127 K CA -0.098 56.162 56.287 -0.045 0.000 0.973 127 K CB 0.704 33.175 32.500 -0.048 0.000 0.957 127 K HN 0.295 nan 8.250 nan 0.000 0.474 128 K N 2.469 122.784 120.400 -0.142 0.000 2.427 128 K HA 0.243 4.444 4.320 -0.198 0.000 0.252 128 K C -1.186 175.149 176.600 -0.442 0.000 0.931 128 K CA -0.409 55.699 56.287 -0.299 0.000 0.793 128 K CB 1.367 33.706 32.500 -0.267 0.000 1.211 128 K HN 0.410 nan 8.250 nan 0.000 0.426 129 E N 2.968 122.819 120.200 -0.583 0.000 2.183 129 E HA 0.461 4.692 4.350 -0.198 0.000 0.271 129 E C -1.115 175.010 176.600 -0.790 0.000 0.919 129 E CA -0.764 55.324 56.400 -0.521 0.000 0.781 129 E CB 1.274 30.767 29.700 -0.345 0.000 1.140 129 E HN 0.328 nan 8.360 nan 0.000 0.402 130 F N 0.360 120.156 119.950 -0.257 0.000 2.576 130 F HA 0.333 4.741 4.527 -0.198 0.000 0.313 130 F C 0.057 175.710 175.800 -0.245 0.000 1.078 130 F CA -0.763 57.099 58.000 -0.229 0.000 0.921 130 F CB 1.438 40.324 39.000 -0.190 0.000 1.232 130 F HN 0.442 nan 8.300 nan 0.000 0.459 131 H N 0.215 119.374 119.070 0.148 0.000 2.505 131 H HA 0.460 4.897 4.556 -0.198 0.000 0.351 131 H C 0.807 176.173 175.328 0.064 0.000 1.151 131 H CA 0.114 56.209 56.048 0.079 0.000 1.339 131 H CB 1.567 31.360 29.762 0.052 0.000 1.483 131 H HN 0.801 nan 8.280 nan 0.000 0.558 132 A N 2.148 125.062 122.820 0.158 0.000 1.948 132 A HA -0.231 3.970 4.320 -0.198 0.000 0.220 132 A C 2.097 179.704 177.584 0.037 0.000 1.177 132 A CA 1.872 53.938 52.037 0.048 0.000 0.636 132 A CB -0.464 18.560 19.000 0.040 0.000 0.815 132 A HN 0.923 nan 8.150 nan 0.000 0.449 133 E N 0.384 120.626 120.200 0.071 0.000 2.204 133 E HA -0.223 4.008 4.350 -0.198 0.000 0.194 133 E C 1.437 178.069 176.600 0.054 0.000 0.989 133 E CA 1.436 57.865 56.400 0.048 0.000 0.824 133 E CB -0.473 29.247 29.700 0.033 0.000 0.756 133 E HN 0.778 nan 8.360 nan 0.000 0.477 134 E N 0.354 120.614 120.200 0.100 0.000 2.107 134 E HA -0.074 4.157 4.350 -0.198 0.000 0.191 134 E C 2.141 178.732 176.600 -0.016 0.000 0.982 134 E CA 0.646 57.110 56.400 0.107 0.000 0.809 134 E CB 0.071 29.933 29.700 0.269 0.000 0.756 134 E HN 0.264 nan 8.360 nan 0.000 0.459 135 I N 0.820 121.341 120.570 -0.082 0.000 2.233 135 I HA -0.166 3.885 4.170 -0.198 0.000 0.243 135 I C 2.211 178.251 176.117 -0.128 0.000 1.093 135 I CA 1.127 62.313 61.300 -0.188 0.000 1.380 135 I CB -1.011 36.840 38.000 -0.248 0.000 1.067 135 I HN -0.032 nan 8.210 nan 0.000 0.413 136 S N 1.179 116.836 115.700 -0.071 0.000 2.423 136 S HA -0.050 4.301 4.470 -0.198 0.000 0.231 136 S C 2.216 176.800 174.600 -0.027 0.000 1.014 136 S CA 1.065 59.240 58.200 -0.041 0.000 0.965 136 S CB -0.212 62.985 63.200 -0.004 0.000 0.785 136 S HN 0.524 nan 8.310 nan 0.000 0.495 137 A N 1.531 124.341 122.820 -0.017 0.000 1.933 137 A HA -0.044 4.157 4.320 -0.198 0.000 0.218 137 A C 2.096 179.670 177.584 -0.018 0.000 1.175 137 A CA 1.316 53.351 52.037 -0.003 0.000 0.628 137 A CB -0.546 18.466 19.000 0.019 0.000 0.814 137 A HN 0.482 nan 8.150 nan 0.000 0.444 138 M N -0.898 118.673 119.600 -0.049 0.000 2.200 138 M HA -0.094 4.267 4.480 -0.198 0.000 0.265 138 M C 2.041 178.300 176.300 -0.069 0.000 1.066 138 M CA 1.108 56.367 55.300 -0.069 0.000 1.127 138 M CB -0.301 32.219 32.600 -0.132 0.000 1.379 138 M HN 0.245 nan 8.290 nan 0.000 0.420 139 V N 0.746 120.618 119.914 -0.070 0.000 2.307 139 V HA -0.238 3.763 4.120 -0.198 0.000 0.245 139 V C 2.254 178.332 176.094 -0.027 0.000 1.045 139 V CA 1.571 63.840 62.300 -0.052 0.000 1.024 139 V CB -0.633 31.159 31.823 -0.050 0.000 0.651 139 V HN 0.445 nan 8.190 nan 0.000 0.449 140 L N -0.416 120.797 121.223 -0.018 0.000 2.046 140 L HA -0.226 3.995 4.340 -0.198 0.000 0.208 140 L C 2.658 179.526 176.870 -0.003 0.000 1.077 140 L CA 1.701 56.538 54.840 -0.005 0.000 0.747 140 L CB -0.600 41.460 42.059 0.002 0.000 0.896 140 L HN 0.348 nan 8.230 nan 0.000 0.432 141 Q N 0.766 120.562 119.800 -0.005 0.000 2.096 141 Q HA -0.276 3.945 4.340 -0.198 0.000 0.204 141 Q C 2.082 178.080 176.000 -0.004 0.000 0.982 141 Q CA 1.963 57.765 55.803 -0.001 0.000 0.850 141 Q CB -0.055 28.682 28.738 -0.001 0.000 0.901 141 Q HN 0.194 nan 8.270 nan 0.000 0.422 142 K N -0.940 119.451 120.400 -0.014 0.000 2.097 142 K HA -0.046 4.155 4.320 -0.198 0.000 0.205 142 K C 1.752 178.349 176.600 -0.006 0.000 1.050 142 K CA 1.396 57.674 56.287 -0.015 0.000 0.938 142 K CB -0.064 32.419 32.500 -0.029 0.000 0.718 142 K HN 0.203 nan 8.250 nan 0.000 0.442 143 M N 0.835 120.433 119.600 -0.004 0.000 2.229 143 M HA -0.098 4.263 4.480 -0.198 0.000 0.264 143 M C 2.064 178.368 176.300 0.007 0.000 1.063 143 M CA 1.550 56.850 55.300 0.000 0.000 1.114 143 M CB -0.740 31.861 32.600 0.002 0.000 1.387 143 M HN 0.218 nan 8.290 nan 0.000 0.420 144 K N 0.690 121.096 120.400 0.010 0.000 2.031 144 K HA -0.134 4.067 4.320 -0.198 0.000 0.205 144 K C 1.762 178.375 176.600 0.022 0.000 1.049 144 K CA 1.323 57.620 56.287 0.017 0.000 0.939 144 K CB 0.070 32.580 32.500 0.015 0.000 0.717 144 K HN 0.309 nan 8.250 nan 0.000 0.438 145 E N 0.756 120.966 120.200 0.017 0.000 2.077 145 E HA -0.181 4.050 4.350 -0.198 0.000 0.193 145 E C 2.067 178.684 176.600 0.029 0.000 0.989 145 E CA 1.610 58.022 56.400 0.020 0.000 0.800 145 E CB -0.273 29.435 29.700 0.013 0.000 0.746 145 E HN 0.577 nan 8.360 nan 0.000 0.452 146 I N -1.423 119.161 120.570 0.023 0.000 2.394 146 I HA -0.143 3.908 4.170 -0.198 0.000 0.251 146 I C 2.135 178.290 176.117 0.063 0.000 1.136 146 I CA 0.995 62.313 61.300 0.029 0.000 1.425 146 I CB -0.073 37.927 38.000 -0.000 0.000 1.079 146 I HN -0.146 nan 8.210 nan 0.000 0.425 147 S N 1.096 116.831 115.700 0.059 0.000 2.355 147 S HA -0.126 4.226 4.470 -0.198 0.000 0.222 147 S C 1.865 176.532 174.600 0.112 0.000 1.031 147 S CA 1.539 59.798 58.200 0.099 0.000 0.993 147 S CB -0.312 62.926 63.200 0.063 0.000 0.859 147 S HN 0.560 nan 8.310 nan 0.000 0.453 148 E N 1.413 121.654 120.200 0.068 0.000 2.051 148 E HA -0.127 4.104 4.350 -0.198 0.000 0.192 148 E C 2.367 178.997 176.600 0.051 0.000 0.991 148 E CA 1.085 57.514 56.400 0.049 0.000 0.799 148 E CB -0.268 29.452 29.700 0.033 0.000 0.748 148 E HN 0.498 nan 8.360 nan 0.000 0.449 149 A N 0.763 123.621 122.820 0.064 0.000 1.902 149 A HA -0.213 3.988 4.320 -0.198 0.000 0.217 149 A C 2.054 179.690 177.584 0.087 0.000 1.181 149 A CA 1.392 53.465 52.037 0.062 0.000 0.623 149 A CB -0.751 18.286 19.000 0.061 0.000 0.818 149 A HN 0.390 nan 8.150 nan 0.000 0.443 150 Y N 0.188 120.484 120.300 -0.008 0.000 2.200 150 Y HA -0.034 4.398 4.550 -0.197 0.000 0.290 150 Y C 1.696 177.587 175.900 -0.014 0.000 1.137 150 Y CA 1.792 59.885 58.100 -0.012 0.000 1.163 150 Y CB -0.114 38.338 38.460 -0.013 0.000 0.988 150 Y HN 0.188 nan 8.280 nan 0.000 0.518 151 L N -0.723 120.482 121.223 -0.029 0.000 2.567 151 L HA 0.246 4.467 4.340 -0.198 0.000 0.225 151 L C 1.588 178.410 176.870 -0.080 0.000 1.119 151 L CA 0.518 55.295 54.840 -0.104 0.000 0.871 151 L CB -0.431 41.628 42.059 0.001 0.000 1.036 151 L HN 0.382 nan 8.230 nan 0.000 0.459 152 G N 1.957 110.726 108.800 -0.051 0.000 2.249 152 G HA2 -0.302 3.539 3.960 -0.198 0.000 0.273 152 G HA3 -0.302 3.539 3.960 -0.198 0.000 0.273 152 G C 0.229 175.117 174.900 -0.020 0.000 1.036 152 G CA 0.800 45.878 45.100 -0.036 0.000 0.824 152 G HN 0.588 nan 8.290 nan 0.000 0.504 153 R N -2.027 118.469 120.500 -0.007 0.000 2.712 153 R HA 0.589 4.810 4.340 -0.198 0.000 0.272 153 R C -0.490 175.816 176.300 0.010 0.000 1.032 153 R CA -0.993 55.107 56.100 -0.001 0.000 0.874 153 R CB 0.662 30.959 30.300 -0.005 0.000 1.256 153 R HN 0.181 nan 8.270 nan 0.000 0.468 154 Q N 1.447 121.253 119.800 0.010 0.000 2.330 154 Q HA 0.186 4.407 4.340 -0.198 0.000 0.279 154 Q C -0.987 175.023 176.000 0.017 0.000 1.024 154 Q CA 0.235 56.046 55.803 0.014 0.000 0.900 154 Q CB 0.577 29.322 28.738 0.012 0.000 1.221 154 Q HN 0.467 nan 8.270 nan 0.000 0.396 155 I N 3.681 124.264 120.570 0.021 0.000 2.436 155 I HA 0.294 4.345 4.170 -0.198 0.000 0.289 155 I C 0.614 176.743 176.117 0.020 0.000 1.010 155 I CA 0.162 61.476 61.300 0.023 0.000 1.098 155 I CB 1.794 39.812 38.000 0.030 0.000 1.266 155 I HN 0.790 nan 8.210 nan 0.000 0.434 156 K N 3.656 124.067 120.400 0.018 0.000 2.443 156 K HA 0.335 4.536 4.320 -0.198 0.000 0.200 156 K C 0.576 177.185 176.600 0.015 0.000 1.278 156 K CA 0.218 56.514 56.287 0.015 0.000 0.925 156 K CB -0.030 32.478 32.500 0.014 0.000 1.225 156 K HN 0.562 nan 8.250 nan 0.000 0.514 157 N N 1.299 120.008 118.700 0.015 0.000 2.488 157 N HA 0.588 5.209 4.740 -0.198 0.000 0.274 157 N C -0.644 174.874 175.510 0.014 0.000 1.111 157 N CA 0.388 53.446 53.050 0.013 0.000 0.974 157 N CB 1.524 40.018 38.487 0.013 0.000 1.089 157 N HN 0.615 nan 8.380 nan 0.000 0.465 158 A N 1.292 124.118 122.820 0.010 0.000 2.594 158 A HA 0.586 4.787 4.320 -0.198 0.000 0.295 158 A C -1.128 176.457 177.584 0.002 0.000 1.071 158 A CA -0.628 51.414 52.037 0.008 0.000 0.685 158 A CB 1.265 20.271 19.000 0.010 0.000 1.285 158 A HN 0.322 nan 8.150 nan 0.000 0.405 159 V N 1.504 121.417 119.914 -0.002 0.000 2.417 159 V HA 0.547 4.548 4.120 -0.198 0.000 0.291 159 V C -0.445 175.643 176.094 -0.011 0.000 1.024 159 V CA -0.402 61.892 62.300 -0.011 0.000 0.861 159 V CB 1.515 33.326 31.823 -0.019 0.000 0.985 159 V HN 0.710 nan 8.190 nan 0.000 0.436 160 V N 4.056 123.963 119.914 -0.013 0.000 2.513 160 V HA 0.578 4.579 4.120 -0.198 0.000 0.299 160 V C 0.343 176.418 176.094 -0.032 0.000 1.035 160 V CA -0.552 61.740 62.300 -0.014 0.000 0.889 160 V CB 2.216 34.039 31.823 -0.001 0.000 0.988 160 V HN 0.984 nan 8.190 nan 0.000 0.440 161 T N 1.692 116.218 114.554 -0.047 0.000 2.928 161 T HA 0.834 5.066 4.350 -0.198 0.000 0.284 161 T C -0.393 174.226 174.700 -0.135 0.000 1.008 161 T CA -0.557 61.491 62.100 -0.086 0.000 1.057 161 T CB 1.734 70.552 68.868 -0.084 0.000 1.018 161 T HN 1.009 nan 8.240 nan 0.000 0.493 162 V N -1.856 117.929 119.914 -0.216 0.000 3.130 162 V HA 0.793 4.794 4.120 -0.198 0.000 0.310 162 V C -3.240 172.508 176.094 -0.577 0.000 1.158 162 V CA -3.288 58.746 62.300 -0.443 0.000 1.029 162 V CB 1.461 33.102 31.823 -0.304 0.000 1.057 162 V HN 0.706 nan 8.190 nan 0.000 0.436 163 P HA 0.307 nan 4.420 nan 0.000 0.269 163 P C 0.696 177.610 177.300 -0.645 0.000 1.209 163 P CA 0.481 63.061 63.100 -0.866 0.000 0.776 163 P CB 1.017 31.832 31.700 -1.475 0.000 0.876 164 A N 2.886 125.484 122.820 -0.369 0.000 2.076 164 A HA -0.210 3.991 4.320 -0.198 0.000 0.220 164 A C 1.504 179.049 177.584 -0.065 0.000 1.160 164 A CA 1.631 53.575 52.037 -0.155 0.000 0.653 164 A CB -1.624 17.344 19.000 -0.053 0.000 0.801 164 A HN 0.755 nan 8.150 nan 0.000 0.455 165 Y N -3.972 116.348 120.300 0.033 0.000 2.490 165 Y HA 0.468 4.898 4.550 -0.199 0.000 0.281 165 Y C 0.213 176.241 175.900 0.213 0.000 1.174 165 Y CA -1.763 56.393 58.100 0.092 0.000 1.295 165 Y CB -0.690 37.808 38.460 0.064 0.000 1.062 165 Y HN 0.064 nan 8.280 nan 0.000 0.522 166 F N 4.341 124.164 119.950 -0.212 0.000 2.578 166 F HA 0.079 4.488 4.527 -0.197 0.000 0.376 166 F C 0.774 176.570 175.800 -0.006 0.000 1.085 166 F CA -1.069 56.876 58.000 -0.092 0.000 1.260 166 F CB -0.116 38.790 39.000 -0.157 0.000 1.095 166 F HN 0.337 nan 8.300 nan 0.000 0.573 167 N N 1.531 120.280 118.700 0.081 0.000 2.366 167 N HA 0.066 4.688 4.740 -0.198 0.000 0.277 167 N C 0.534 176.048 175.510 0.006 0.000 1.275 167 N CA -0.321 52.753 53.050 0.039 0.000 0.964 167 N CB 0.239 38.733 38.487 0.012 0.000 1.167 167 N HN 0.357 nan 8.380 nan 0.000 0.568 168 D N -0.974 119.427 120.400 0.003 0.000 2.149 168 D HA -0.159 4.362 4.640 -0.198 0.000 0.198 168 D C 1.618 177.901 176.300 -0.027 0.000 0.990 168 D CA 1.269 55.267 54.000 -0.002 0.000 0.839 168 D CB -0.496 40.304 40.800 0.001 0.000 0.948 168 D HN 0.560 nan 8.370 nan 0.000 0.460 169 S N -0.147 115.522 115.700 -0.051 0.000 2.368 169 S HA -0.171 4.180 4.470 -0.198 0.000 0.224 169 S C 1.855 176.385 174.600 -0.116 0.000 1.029 169 S CA 1.157 59.314 58.200 -0.071 0.000 0.988 169 S CB -0.051 63.108 63.200 -0.069 0.000 0.838 169 S HN 0.226 nan 8.310 nan 0.000 0.462 170 Q N 0.071 119.746 119.800 -0.208 0.000 2.124 170 Q HA -0.044 4.177 4.340 -0.198 0.000 0.202 170 Q C 2.522 178.417 176.000 -0.175 0.000 0.977 170 Q CA 1.332 56.887 55.803 -0.414 0.000 0.850 170 Q CB -0.124 27.985 28.738 -1.049 0.000 0.901 170 Q HN 0.494 nan 8.270 nan 0.000 0.429 171 R N 0.057 120.546 120.500 -0.018 0.000 2.066 171 R HA -0.160 4.061 4.340 -0.198 0.000 0.232 171 R C 2.314 178.635 176.300 0.035 0.000 1.131 171 R CA 1.317 57.467 56.100 0.083 0.000 0.955 171 R CB -0.133 30.212 30.300 0.075 0.000 0.851 171 R HN 0.115 nan 8.270 nan 0.000 0.432 172 Q N 0.754 120.554 119.800 -0.001 0.000 2.084 172 Q HA -0.081 4.140 4.340 -0.198 0.000 0.202 172 Q C 1.913 177.907 176.000 -0.010 0.000 0.978 172 Q CA 2.089 57.888 55.803 -0.007 0.000 0.844 172 Q CB -0.284 28.443 28.738 -0.018 0.000 0.898 172 Q HN 0.339 nan 8.270 nan 0.000 0.426 173 A N -0.851 121.953 122.820 -0.027 0.000 1.933 173 A HA -0.174 4.027 4.320 -0.198 0.000 0.218 173 A C 2.277 179.866 177.584 0.009 0.000 1.175 173 A CA 1.983 54.005 52.037 -0.025 0.000 0.628 173 A CB -1.001 17.969 19.000 -0.051 0.000 0.814 173 A HN 0.496 nan 8.150 nan 0.000 0.444 174 T N -0.272 114.304 114.554 0.037 0.000 2.746 174 T HA -0.129 4.102 4.350 -0.198 0.000 0.267 174 T C 1.970 176.695 174.700 0.041 0.000 1.039 174 T CA 1.643 63.784 62.100 0.069 0.000 1.142 174 T CB -0.163 68.787 68.868 0.136 0.000 0.866 174 T HN 0.508 nan 8.240 nan 0.000 0.444 175 K N 0.629 121.047 120.400 0.031 0.000 2.063 175 K HA -0.138 4.063 4.320 -0.198 0.000 0.208 175 K C 2.039 178.648 176.600 0.015 0.000 1.048 175 K CA 1.505 57.804 56.287 0.020 0.000 0.928 175 K CB -0.110 32.399 32.500 0.014 0.000 0.713 175 K HN 0.250 nan 8.250 nan 0.000 0.442 176 D N 0.277 120.684 120.400 0.011 0.000 2.144 176 D HA -0.133 4.388 4.640 -0.198 0.000 0.199 176 D C 1.723 178.033 176.300 0.017 0.000 0.984 176 D CA 1.154 55.158 54.000 0.008 0.000 0.834 176 D CB -0.159 40.639 40.800 -0.003 0.000 0.955 176 D HN 0.223 nan 8.370 nan 0.000 0.465 177 A N 0.872 123.704 122.820 0.021 0.000 1.933 177 A HA -0.030 4.171 4.320 -0.198 0.000 0.218 177 A C 2.379 179.975 177.584 0.021 0.000 1.175 177 A CA 2.036 54.087 52.037 0.024 0.000 0.628 177 A CB -1.040 17.975 19.000 0.025 0.000 0.814 177 A HN 0.305 nan 8.150 nan 0.000 0.444 178 G N -0.478 108.334 108.800 0.019 0.000 2.421 178 G HA2 0.006 3.847 3.960 -0.198 0.000 0.216 178 G HA3 0.006 3.847 3.960 -0.198 0.000 0.216 178 G C 1.773 176.683 174.900 0.016 0.000 1.171 178 G CA 1.476 46.586 45.100 0.016 0.000 0.775 178 G HN 0.780 nan 8.290 nan 0.000 0.543 179 A N 0.877 123.707 122.820 0.016 0.000 1.877 179 A HA 0.009 4.210 4.320 -0.198 0.000 0.216 179 A C 2.412 180.009 177.584 0.021 0.000 1.186 179 A CA 1.425 53.472 52.037 0.017 0.000 0.620 179 A CB -0.436 18.573 19.000 0.014 0.000 0.822 179 A HN 0.371 nan 8.150 nan 0.000 0.443 180 I N -0.117 120.468 120.570 0.026 0.000 2.264 180 I HA -0.289 3.762 4.170 -0.198 0.000 0.248 180 I C 2.715 178.851 176.117 0.032 0.000 1.111 180 I CA 1.155 62.476 61.300 0.034 0.000 1.382 180 I CB -0.221 37.806 38.000 0.045 0.000 1.060 180 I HN 0.347 nan 8.210 nan 0.000 0.418 181 A N 0.262 123.096 122.820 0.025 0.000 2.209 181 A HA 0.204 4.405 4.320 -0.198 0.000 0.212 181 A C 1.884 179.480 177.584 0.020 0.000 1.158 181 A CA 0.900 52.949 52.037 0.020 0.000 0.742 181 A CB -0.758 18.250 19.000 0.014 0.000 0.790 181 A HN 0.619 nan 8.150 nan 0.000 0.472 182 G N -1.573 107.239 108.800 0.020 0.000 2.136 182 G HA2 -0.202 3.639 3.960 -0.198 0.000 0.242 182 G HA3 -0.202 3.639 3.960 -0.198 0.000 0.242 182 G C -0.037 174.872 174.900 0.016 0.000 0.989 182 G CA 0.327 45.438 45.100 0.018 0.000 0.682 182 G HN 0.450 nan 8.290 nan 0.000 0.522 183 L N 0.140 121.373 121.223 0.015 0.000 2.325 183 L HA 0.499 4.720 4.340 -0.198 0.000 0.279 183 L C 0.418 177.296 176.870 0.012 0.000 1.054 183 L CA -1.150 53.698 54.840 0.014 0.000 0.804 183 L CB 1.493 43.559 42.059 0.013 0.000 1.200 183 L HN 0.166 nan 8.230 nan 0.000 0.436 184 N N 1.978 120.684 118.700 0.011 0.000 2.469 184 N HA 0.178 4.799 4.740 -0.198 0.000 0.239 184 N C -0.963 174.552 175.510 0.008 0.000 1.053 184 N CA -0.402 52.653 53.050 0.009 0.000 0.937 184 N CB 1.006 39.498 38.487 0.009 0.000 1.163 184 N HN 0.273 nan 8.380 nan 0.000 0.509 185 V N 6.167 126.086 119.914 0.008 0.000 2.381 185 V HA 0.027 4.028 4.120 -0.198 0.000 0.257 185 V C 1.725 177.821 176.094 0.003 0.000 1.057 185 V CA 0.039 62.343 62.300 0.006 0.000 1.013 185 V CB -0.107 31.721 31.823 0.008 0.000 1.069 185 V HN 0.790 nan 8.190 nan 0.000 0.484 186 M N 3.072 122.673 119.600 0.001 0.000 2.175 186 M HA 0.015 4.376 4.480 -0.198 0.000 0.264 186 M C 1.117 177.414 176.300 -0.004 0.000 1.063 186 M CA 1.634 56.933 55.300 -0.001 0.000 1.119 186 M CB 0.068 32.666 32.600 -0.003 0.000 1.377 186 M HN 0.567 nan 8.290 nan 0.000 0.415 187 R N -0.317 120.179 120.500 -0.007 0.000 2.664 187 R HA 0.413 4.634 4.340 -0.198 0.000 0.266 187 R C -1.941 174.351 176.300 -0.013 0.000 1.046 187 R CA -0.548 55.545 56.100 -0.011 0.000 0.885 187 R CB 1.790 32.079 30.300 -0.018 0.000 1.254 187 R HN -0.030 nan 8.270 nan 0.000 0.465 188 I N 5.981 126.544 120.570 -0.012 0.000 2.328 188 I HA 0.329 4.380 4.170 -0.198 0.000 0.287 188 I C 0.278 176.374 176.117 -0.035 0.000 1.012 188 I CA -0.471 60.820 61.300 -0.015 0.000 1.195 188 I CB 0.964 38.969 38.000 0.007 0.000 1.350 188 I HN 0.534 nan 8.210 nan 0.000 0.464 189 I N 3.981 124.515 120.570 -0.060 0.000 2.750 189 I HA 0.565 4.616 4.170 -0.198 0.000 0.308 189 I C -0.005 176.043 176.117 -0.114 0.000 1.016 189 I CA -0.881 60.363 61.300 -0.092 0.000 1.098 189 I CB 1.588 39.517 38.000 -0.119 0.000 1.279 189 I HN 0.272 nan 8.210 nan 0.000 0.454 190 N N 3.397 122.017 118.700 -0.133 0.000 2.518 190 N HA 0.068 4.689 4.740 -0.198 0.000 0.266 190 N C 0.555 175.974 175.510 -0.152 0.000 1.196 190 N CA -0.010 52.951 53.050 -0.149 0.000 0.947 190 N CB 1.212 39.626 38.487 -0.122 0.000 1.098 190 N HN 0.706 nan 8.380 nan 0.000 0.450 191 E N 2.063 122.165 120.200 -0.163 0.000 2.058 191 E HA -0.168 4.064 4.350 -0.198 0.000 0.194 191 E C -0.775 175.778 176.600 -0.079 0.000 0.997 191 E CA 1.253 57.580 56.400 -0.121 0.000 0.801 191 E CB -0.509 29.108 29.700 -0.139 0.000 0.746 191 E HN 0.591 nan 8.360 nan 0.000 0.450 192 P HA -0.116 nan 4.420 nan 0.000 0.218 192 P C 1.149 178.424 177.300 -0.042 0.000 1.149 192 P CA 1.377 64.461 63.100 -0.026 0.000 0.817 192 P CB 0.012 31.706 31.700 -0.010 0.000 0.785 193 T N 0.354 114.827 114.554 -0.135 0.000 2.737 193 T HA -0.068 4.163 4.350 -0.198 0.000 0.265 193 T C 2.098 176.613 174.700 -0.309 0.000 1.038 193 T CA 1.719 63.609 62.100 -0.349 0.000 1.144 193 T CB -0.874 67.687 68.868 -0.512 0.000 0.866 193 T HN 0.075 nan 8.240 nan 0.000 0.434 194 A N 1.584 124.295 122.820 -0.182 0.000 1.908 194 A HA 0.038 4.239 4.320 -0.198 0.000 0.218 194 A C 2.640 180.225 177.584 0.001 0.000 1.181 194 A CA 2.038 54.021 52.037 -0.089 0.000 0.627 194 A CB -1.158 17.809 19.000 -0.055 0.000 0.818 194 A HN 0.520 nan 8.150 nan 0.000 0.445 195 A N -0.356 122.483 122.820 0.031 0.000 1.902 195 A HA 0.177 4.379 4.320 -0.198 0.000 0.217 195 A C 2.497 180.199 177.584 0.196 0.000 1.181 195 A CA 2.074 54.184 52.037 0.122 0.000 0.623 195 A CB -0.959 18.111 19.000 0.116 0.000 0.818 195 A HN 1.074 nan 8.150 nan 0.000 0.443 196 A N -0.115 122.793 122.820 0.146 0.000 1.898 196 A HA -0.043 4.158 4.320 -0.198 0.000 0.216 196 A C 2.107 179.843 177.584 0.253 0.000 1.181 196 A CA 1.427 53.604 52.037 0.234 0.000 0.620 196 A CB -0.576 18.635 19.000 0.351 0.000 0.819 196 A HN 0.485 nan 8.150 nan 0.000 0.442 197 I N -0.143 120.524 120.570 0.162 0.000 2.179 197 I HA -0.303 3.748 4.170 -0.198 0.000 0.242 197 I C 2.985 179.182 176.117 0.133 0.000 1.088 197 I CA 1.049 62.437 61.300 0.147 0.000 1.357 197 I CB -0.344 37.672 38.000 0.026 0.000 1.051 197 I HN 0.361 nan 8.210 nan 0.000 0.409 198 A N 0.130 123.016 122.820 0.109 0.000 1.917 198 A HA -0.253 3.948 4.320 -0.198 0.000 0.219 198 A C 1.958 179.376 177.584 -0.277 0.000 1.182 198 A CA 1.752 53.766 52.037 -0.038 0.000 0.633 198 A CB -1.017 17.893 19.000 -0.151 0.000 0.819 198 A HN 0.511 nan 8.150 nan 0.000 0.448 199 Y N -0.623 119.651 120.300 -0.043 0.000 2.490 199 Y HA 0.333 4.764 4.550 -0.198 0.000 0.281 199 Y C 1.774 177.681 175.900 0.012 0.000 1.174 199 Y CA 0.244 58.321 58.100 -0.037 0.000 1.295 199 Y CB -0.156 38.289 38.460 -0.025 0.000 1.062 199 Y HN 0.450 nan 8.280 nan 0.000 0.522 200 G N 0.800 109.682 108.800 0.138 0.000 2.283 200 G HA2 -0.314 3.527 3.960 -0.198 0.000 0.280 200 G HA3 -0.314 3.527 3.960 -0.198 0.000 0.280 200 G C 0.852 175.815 174.900 0.105 0.000 1.029 200 G CA 0.603 45.770 45.100 0.113 0.000 0.840 200 G HN 0.508 nan 8.290 nan 0.000 0.505 201 L N 0.135 121.442 121.223 0.140 0.000 2.456 201 L HA 0.031 4.252 4.340 -0.198 0.000 0.224 201 L C 2.349 179.216 176.870 -0.005 0.000 1.148 201 L CA 1.336 56.223 54.840 0.079 0.000 0.825 201 L CB -0.243 41.880 42.059 0.105 0.000 0.937 201 L HN 0.490 nan 8.230 nan 0.000 0.450 202 D N -0.374 120.031 120.400 0.009 0.000 2.349 202 D HA -0.101 4.420 4.640 -0.198 0.000 0.215 202 D C 0.940 177.189 176.300 -0.086 0.000 1.016 202 D CA 0.414 54.332 54.000 -0.137 0.000 0.870 202 D CB 0.103 40.848 40.800 -0.090 0.000 0.917 202 D HN 0.201 nan 8.370 nan 0.000 0.524 203 K N 0.096 120.479 120.400 -0.029 0.000 2.896 203 K HA 0.211 4.412 4.320 -0.198 0.000 0.210 203 K C 0.839 177.427 176.600 -0.021 0.000 1.116 203 K CA -0.267 56.007 56.287 -0.022 0.000 1.050 203 K CB 0.942 33.444 32.500 0.002 0.000 0.812 203 K HN -0.183 nan 8.250 nan 0.000 0.462 204 K N 0.243 120.618 120.400 -0.042 0.000 2.367 204 K HA 0.194 4.395 4.320 -0.198 0.000 0.194 204 K C 0.747 177.320 176.600 -0.046 0.000 1.027 204 K CA 0.385 56.649 56.287 -0.039 0.000 1.075 204 K CB 1.174 33.643 32.500 -0.051 0.000 0.845 204 K HN 0.452 nan 8.250 nan 0.000 0.529 205 G N 0.033 108.800 108.800 -0.055 0.000 2.298 205 G HA2 -0.029 3.813 3.960 -0.198 0.000 0.309 205 G HA3 -0.029 3.813 3.960 -0.198 0.000 0.309 205 G C -0.320 174.542 174.900 -0.062 0.000 1.279 205 G CA -0.539 44.532 45.100 -0.049 0.000 1.042 205 G HN 0.246 nan 8.290 nan 0.000 0.480 206 T N -0.653 113.871 114.554 -0.049 0.000 2.860 206 T HA 0.782 5.013 4.350 -0.198 0.000 0.299 206 T C 1.801 176.465 174.700 -0.061 0.000 1.045 206 T CA 2.193 64.264 62.100 -0.049 0.000 1.071 206 T CB 0.169 69.018 68.868 -0.032 0.000 0.985 206 T HN 2.672 nan 8.240 nan 0.000 0.537 207 G N 0.586 109.351 108.800 -0.059 0.000 2.829 207 G HA2 -0.085 3.757 3.960 -0.198 0.000 0.628 207 G HA3 -0.085 3.757 3.960 -0.198 0.000 0.628 207 G C -0.432 174.410 174.900 -0.097 0.000 1.412 207 G CA -0.228 44.836 45.100 -0.060 0.000 0.864 207 G HN 1.013 nan 8.290 nan 0.000 0.544 208 E N -0.081 120.070 120.200 -0.080 0.000 2.376 208 E HA 0.314 4.546 4.350 -0.198 0.000 0.266 208 E C 0.724 177.186 176.600 -0.230 0.000 1.009 208 E CA 0.108 56.449 56.400 -0.098 0.000 0.902 208 E CB 0.737 30.427 29.700 -0.018 0.000 0.972 208 E HN 0.549 nan 8.360 nan 0.000 0.439 209 R N 3.445 123.784 120.500 -0.268 0.000 2.320 209 R HA 0.152 4.373 4.340 -0.198 0.000 0.319 209 R C -0.967 175.248 176.300 -0.142 0.000 0.969 209 R CA -0.585 55.250 56.100 -0.442 0.000 0.857 209 R CB 0.414 30.511 30.300 -0.338 0.000 1.160 209 R HN 0.403 nan 8.270 nan 0.000 0.491 210 N N 3.593 122.367 118.700 0.123 0.000 2.422 210 N HA 0.172 4.794 4.740 -0.198 0.000 0.264 210 N C -0.997 174.611 175.510 0.164 0.000 1.063 210 N CA -0.124 53.052 53.050 0.211 0.000 0.959 210 N CB 1.919 40.571 38.487 0.275 0.000 1.087 210 N HN 0.201 nan 8.380 nan 0.000 0.483 211 V N 2.892 122.860 119.914 0.090 0.000 2.540 211 V HA 0.401 4.402 4.120 -0.198 0.000 0.302 211 V C -0.047 176.078 176.094 0.053 0.000 1.035 211 V CA -0.906 61.426 62.300 0.054 0.000 0.873 211 V CB 2.144 34.002 31.823 0.059 0.000 0.992 211 V HN 0.468 nan 8.190 nan 0.000 0.428 212 L N 5.852 127.081 121.223 0.009 0.000 2.305 212 L HA 0.600 4.821 4.340 -0.198 0.000 0.284 212 L C -0.715 176.184 176.870 0.048 0.000 1.013 212 L CA -0.195 54.673 54.840 0.048 0.000 0.819 212 L CB 0.926 43.028 42.059 0.072 0.000 1.227 212 L HN 0.468 nan 8.230 nan 0.000 0.417 213 I N 5.382 125.998 120.570 0.077 0.000 2.312 213 I HA 0.181 4.232 4.170 -0.198 0.000 0.290 213 I C -0.680 175.524 176.117 0.144 0.000 1.008 213 I CA -0.162 61.192 61.300 0.089 0.000 1.226 213 I CB 0.986 39.020 38.000 0.057 0.000 1.371 213 I HN 0.565 nan 8.210 nan 0.000 0.468 214 F N 6.338 126.323 119.950 0.058 0.000 2.293 214 F HA 0.306 4.714 4.527 -0.198 0.000 0.370 214 F C 0.043 175.951 175.800 0.181 0.000 1.090 214 F CA -0.452 57.637 58.000 0.148 0.000 1.133 214 F CB 0.465 39.570 39.000 0.175 0.000 1.360 214 F HN 0.380 nan 8.300 nan 0.000 0.489 215 D N 6.668 127.113 120.400 0.076 0.000 2.473 215 D HA 0.162 4.683 4.640 -0.198 0.000 0.226 215 D C -1.299 175.124 176.300 0.206 0.000 1.089 215 D CA -0.323 53.754 54.000 0.130 0.000 0.883 215 D CB 1.026 41.857 40.800 0.051 0.000 1.029 215 D HN 0.472 nan 8.370 nan 0.000 0.517 216 L N 4.548 125.939 121.223 0.279 0.000 2.321 216 L HA 0.581 4.802 4.340 -0.198 0.000 0.272 216 L C 0.496 177.485 176.870 0.199 0.000 1.050 216 L CA -0.329 54.673 54.840 0.270 0.000 0.893 216 L CB 0.871 43.056 42.059 0.210 0.000 1.272 216 L HN 0.314 nan 8.230 nan 0.000 0.435 217 G N 1.889 110.783 108.800 0.156 0.000 2.563 217 G HA2 0.376 4.217 3.960 -0.198 0.000 0.283 217 G HA3 0.376 4.217 3.960 -0.198 0.000 0.283 217 G C 0.828 175.787 174.900 0.099 0.000 1.309 217 G CA -0.132 45.041 45.100 0.120 0.000 1.022 217 G HN 0.682 nan 8.290 nan 0.000 0.501 218 G N -1.125 107.741 108.800 0.109 0.000 2.422 218 G HA2 0.163 4.004 3.960 -0.198 0.000 0.218 218 G HA3 0.163 4.004 3.960 -0.198 0.000 0.218 218 G C 1.313 176.237 174.900 0.040 0.000 1.146 218 G CA 1.557 46.719 45.100 0.104 0.000 0.769 218 G HN 1.009 nan 8.290 nan 0.000 0.547 219 G N -1.192 107.638 108.800 0.050 0.000 2.692 219 G HA2 0.354 4.195 3.960 -0.198 0.000 0.201 219 G HA3 0.354 4.195 3.960 -0.198 0.000 0.201 219 G C 0.592 175.477 174.900 -0.024 0.000 1.063 219 G CA 1.014 46.123 45.100 0.015 0.000 0.790 219 G HN 0.735 nan 8.290 nan 0.000 0.599 220 T N -2.057 112.506 114.554 0.016 0.000 2.907 220 T HA 0.669 4.900 4.350 -0.198 0.000 0.292 220 T C -1.587 173.177 174.700 0.106 0.000 1.043 220 T CA -0.939 61.174 62.100 0.022 0.000 1.003 220 T CB 2.581 71.473 68.868 0.040 0.000 1.084 220 T HN 0.076 nan 8.240 nan 0.000 0.483 221 F N 2.273 122.167 119.950 -0.093 0.000 2.427 221 F HA 0.586 5.002 4.527 -0.185 0.000 0.348 221 F C -1.341 174.390 175.800 -0.115 0.000 1.125 221 F CA -1.600 56.327 58.000 -0.122 0.000 0.989 221 F CB 1.135 40.047 39.000 -0.147 0.000 1.165 221 F HN 0.619 nan 8.300 nan 0.000 0.442 222 D N 5.902 126.051 120.400 -0.417 0.000 2.505 222 D HA 0.455 4.976 4.640 -0.198 0.000 0.249 222 D C -1.069 174.880 176.300 -0.585 0.000 1.082 222 D CA -0.248 53.499 54.000 -0.423 0.000 0.839 222 D CB 2.899 43.642 40.800 -0.095 0.000 1.317 222 D HN 0.234 nan 8.370 nan 0.000 0.497 223 V N 1.480 121.064 119.914 -0.551 0.000 2.495 223 V HA 0.481 4.482 4.120 -0.198 0.000 0.298 223 V C -0.207 175.804 176.094 -0.139 0.000 1.031 223 V CA -0.428 61.664 62.300 -0.347 0.000 0.871 223 V CB 1.833 33.445 31.823 -0.352 0.000 0.988 223 V HN 0.528 nan 8.190 nan 0.000 0.432 224 S N 4.965 120.638 115.700 -0.045 0.000 2.538 224 S HA 0.713 5.064 4.470 -0.198 0.000 0.288 224 S C -1.019 173.608 174.600 0.045 0.000 1.108 224 S CA -0.500 57.703 58.200 0.006 0.000 0.971 224 S CB 1.926 65.132 63.200 0.009 0.000 1.041 224 S HN 0.571 nan 8.310 nan 0.000 0.483 225 L N 4.066 125.324 121.223 0.058 0.000 2.298 225 L HA 0.636 4.857 4.340 -0.198 0.000 0.284 225 L C -1.385 175.534 176.870 0.081 0.000 1.013 225 L CA -0.299 54.589 54.840 0.081 0.000 0.824 225 L CB 0.400 42.514 42.059 0.092 0.000 1.221 225 L HN 0.644 nan 8.230 nan 0.000 0.418 226 L N 3.800 125.077 121.223 0.090 0.000 2.319 226 L HA 0.693 4.914 4.340 -0.198 0.000 0.267 226 L C -0.291 176.628 176.870 0.082 0.000 1.011 226 L CA -0.680 54.221 54.840 0.102 0.000 0.818 226 L CB 2.265 44.414 42.059 0.150 0.000 1.316 226 L HN 0.485 nan 8.230 nan 0.000 0.432 227 T N 2.495 117.086 114.554 0.061 0.000 2.840 227 T HA 0.586 4.817 4.350 -0.198 0.000 0.287 227 T C -0.423 174.246 174.700 -0.052 0.000 0.991 227 T CA -0.274 61.834 62.100 0.015 0.000 0.964 227 T CB 1.230 70.112 68.868 0.024 0.000 0.954 227 T HN 0.253 nan 8.240 nan 0.000 0.438 228 I N 2.954 123.443 120.570 -0.136 0.000 2.355 228 I HA 0.474 4.525 4.170 -0.198 0.000 0.288 228 I C 0.113 176.091 176.117 -0.231 0.000 0.999 228 I CA -0.568 60.551 61.300 -0.301 0.000 1.163 228 I CB 1.084 38.797 38.000 -0.479 0.000 1.316 228 I HN 0.368 nan 8.210 nan 0.000 0.454 229 E N 5.575 125.653 120.200 -0.204 0.000 2.263 229 E HA 0.136 4.367 4.350 -0.198 0.000 0.268 229 E C -0.714 175.807 176.600 -0.131 0.000 0.884 229 E CA -0.462 55.855 56.400 -0.138 0.000 0.766 229 E CB 1.689 31.338 29.700 -0.084 0.000 1.196 229 E HN 0.685 nan 8.360 nan 0.000 0.416 230 D N 3.074 123.405 120.400 -0.114 0.000 2.751 230 D HA -0.234 4.288 4.640 -0.198 0.000 0.233 230 D C 0.768 177.005 176.300 -0.104 0.000 1.149 230 D CA 2.004 55.951 54.000 -0.089 0.000 0.682 230 D CB -0.944 39.822 40.800 -0.057 0.000 1.068 230 D HN 0.912 nan 8.370 nan 0.000 0.429 231 G N -1.123 107.574 108.800 -0.172 0.000 2.168 231 G HA2 -0.316 3.525 3.960 -0.198 0.000 0.263 231 G HA3 -0.316 3.525 3.960 -0.198 0.000 0.263 231 G C 0.360 175.129 174.900 -0.217 0.000 0.977 231 G CA 0.310 45.285 45.100 -0.207 0.000 0.659 231 G HN 0.584 nan 8.290 nan 0.000 0.533 232 I N 0.557 121.008 120.570 -0.198 0.000 2.321 232 I HA 0.509 4.560 4.170 -0.198 0.000 0.291 232 I C 0.054 176.080 176.117 -0.152 0.000 0.998 232 I CA -0.914 60.338 61.300 -0.080 0.000 1.227 232 I CB 0.838 38.822 38.000 -0.027 0.000 1.368 232 I HN -0.018 nan 8.210 nan 0.000 0.466 233 F N 4.991 124.940 119.950 -0.001 0.000 2.411 233 F HA 0.342 4.750 4.527 -0.199 0.000 0.355 233 F C 0.670 176.473 175.800 0.006 0.000 1.117 233 F CA -0.310 57.691 58.000 0.002 0.000 1.139 233 F CB 0.784 39.786 39.000 0.002 0.000 1.120 233 F HN 0.447 nan 8.300 nan 0.000 0.493 234 E N 3.339 123.627 120.200 0.147 0.000 2.165 234 E HA 0.366 4.597 4.350 -0.198 0.000 0.266 234 E C -1.397 175.264 176.600 0.102 0.000 0.889 234 E CA -0.655 55.804 56.400 0.100 0.000 0.756 234 E CB 1.738 31.470 29.700 0.055 0.000 1.131 234 E HN 0.382 nan 8.360 nan 0.000 0.411 235 V N 6.896 126.863 119.914 0.089 0.000 2.387 235 V HA 0.053 4.054 4.120 -0.198 0.000 0.260 235 V C 1.264 177.396 176.094 0.063 0.000 1.054 235 V CA -0.033 62.311 62.300 0.074 0.000 0.967 235 V CB 0.723 32.581 31.823 0.059 0.000 1.036 235 V HN 0.656 nan 8.190 nan 0.000 0.481 236 K N 3.470 123.908 120.400 0.063 0.000 2.116 236 K HA 0.292 4.493 4.320 -0.198 0.000 0.203 236 K C 0.631 177.262 176.600 0.051 0.000 1.052 236 K CA 1.168 57.488 56.287 0.056 0.000 0.952 236 K CB 0.376 32.911 32.500 0.059 0.000 0.729 236 K HN 0.724 nan 8.250 nan 0.000 0.446 237 A N 0.828 123.679 122.820 0.051 0.000 2.605 237 A HA 0.470 4.671 4.320 -0.198 0.000 0.294 237 A C -0.926 176.679 177.584 0.035 0.000 1.062 237 A CA -0.657 51.405 52.037 0.042 0.000 0.682 237 A CB 1.417 20.441 19.000 0.040 0.000 1.278 237 A HN 0.126 nan 8.150 nan 0.000 0.410 238 T N -1.283 113.286 114.554 0.025 0.000 2.903 238 T HA 1.014 5.245 4.350 -0.198 0.000 0.299 238 T C -0.358 174.322 174.700 -0.034 0.000 1.093 238 T CA 0.003 62.108 62.100 0.009 0.000 1.002 238 T CB 1.624 70.531 68.868 0.066 0.000 1.127 238 T HN 2.536 nan 8.240 nan 0.000 0.488 239 A N 0.232 122.993 122.820 -0.098 0.000 2.564 239 A HA 1.056 5.257 4.320 -0.198 0.000 0.291 239 A C 0.025 177.442 177.584 -0.278 0.000 1.102 239 A CA -0.200 51.748 52.037 -0.148 0.000 0.660 239 A CB 0.960 19.893 19.000 -0.111 0.000 1.283 239 A HN 2.384 nan 8.150 nan 0.000 0.430 240 G N -0.722 107.907 108.800 -0.284 0.000 2.332 240 G HA2 0.483 4.324 3.960 -0.198 0.000 0.265 240 G HA3 0.483 4.324 3.960 -0.198 0.000 0.265 240 G C -2.343 172.460 174.900 -0.163 0.000 1.329 240 G CA 0.269 45.127 45.100 -0.403 0.000 0.949 240 G HN 1.267 nan 8.290 nan 0.000 0.476 241 D N -0.359 119.997 120.400 -0.073 0.000 2.602 241 D HA 0.484 5.005 4.640 -0.198 0.000 0.245 241 D C 1.573 177.858 176.300 -0.026 0.000 1.325 241 D CA 0.421 54.428 54.000 0.012 0.000 0.952 241 D CB 1.405 42.278 40.800 0.122 0.000 1.317 241 D HN 0.645 nan 8.370 nan 0.000 0.577 242 T N 0.692 115.181 114.554 -0.109 0.000 2.977 242 T HA -0.131 4.101 4.350 -0.198 0.000 0.271 242 T C 0.865 175.286 174.700 -0.466 0.000 1.105 242 T CA 1.167 63.118 62.100 -0.248 0.000 1.116 242 T CB -0.288 68.409 68.868 -0.286 0.000 0.878 242 T HN 0.464 nan 8.240 nan 0.000 0.509 243 H N -0.360 118.707 119.070 -0.006 0.000 2.512 243 H HA 0.578 5.015 4.556 -0.199 0.000 0.276 243 H C -0.661 174.603 175.328 -0.107 0.000 1.126 243 H CA -0.676 55.349 56.048 -0.038 0.000 1.060 243 H CB 0.450 30.197 29.762 -0.025 0.000 1.646 243 H HN 0.206 nan 8.280 nan 0.000 0.571 244 L N 0.990 122.174 121.223 -0.064 0.000 2.343 244 L HA 0.738 4.959 4.340 -0.198 0.000 0.278 244 L C 0.032 176.756 176.870 -0.244 0.000 0.996 244 L CA -0.210 54.491 54.840 -0.231 0.000 0.831 244 L CB 1.118 43.074 42.059 -0.172 0.000 1.232 244 L HN 0.193 nan 8.230 nan 0.000 0.413 245 G N 1.997 110.521 108.800 -0.461 0.000 2.687 245 G HA2 0.441 4.282 3.960 -0.198 0.000 0.291 245 G HA3 0.441 4.282 3.960 -0.198 0.000 0.291 245 G C 0.321 174.817 174.900 -0.673 0.000 1.420 245 G CA -0.186 44.701 45.100 -0.354 0.000 0.796 245 G HN 0.776 nan 8.290 nan 0.000 0.485 246 G N -0.517 108.135 108.800 -0.247 0.000 2.469 246 G HA2 -0.138 3.703 3.960 -0.198 0.000 0.220 246 G HA3 -0.138 3.703 3.960 -0.198 0.000 0.220 246 G C 1.212 176.039 174.900 -0.122 0.000 1.136 246 G CA 1.528 46.608 45.100 -0.033 0.000 0.759 246 G HN 0.662 nan 8.290 nan 0.000 0.562 247 E N 0.510 120.628 120.200 -0.137 0.000 2.204 247 E HA -0.095 4.136 4.350 -0.198 0.000 0.195 247 E C 1.930 178.443 176.600 -0.146 0.000 0.990 247 E CA 0.903 57.258 56.400 -0.075 0.000 0.821 247 E CB -0.016 29.666 29.700 -0.030 0.000 0.750 247 E HN 0.415 nan 8.360 nan 0.000 0.477 248 D N 0.268 120.436 120.400 -0.387 0.000 2.144 248 D HA -0.130 4.391 4.640 -0.198 0.000 0.200 248 D C 1.707 177.890 176.300 -0.195 0.000 0.978 248 D CA 0.938 54.694 54.000 -0.406 0.000 0.833 248 D CB -0.129 40.192 40.800 -0.798 0.000 0.961 248 D HN 0.183 nan 8.370 nan 0.000 0.470 249 F N 1.911 121.855 119.950 -0.009 0.000 2.146 249 F HA -0.064 4.366 4.527 -0.162 0.000 0.298 249 F C 2.189 178.145 175.800 0.259 0.000 1.096 249 F CA 0.492 58.583 58.000 0.153 0.000 1.275 249 F CB -0.826 38.280 39.000 0.177 0.000 1.008 249 F HN -0.159 nan 8.300 nan 0.000 0.480 250 D N 0.071 120.653 120.400 0.304 0.000 2.144 250 D HA -0.200 4.321 4.640 -0.198 0.000 0.199 250 D C 1.916 178.324 176.300 0.181 0.000 0.984 250 D CA 1.334 55.466 54.000 0.221 0.000 0.834 250 D CB -0.656 40.221 40.800 0.128 0.000 0.955 250 D HN 0.276 nan 8.370 nan 0.000 0.465 251 N N 0.535 119.316 118.700 0.134 0.000 2.188 251 N HA -0.125 4.497 4.740 -0.198 0.000 0.184 251 N C 1.675 177.274 175.510 0.148 0.000 1.018 251 N CA 0.740 53.855 53.050 0.108 0.000 0.858 251 N CB 0.199 38.723 38.487 0.061 0.000 0.989 251 N HN -0.080 nan 8.380 nan 0.000 0.426 252 R N 0.171 120.794 120.500 0.204 0.000 2.096 252 R HA -0.034 4.187 4.340 -0.198 0.000 0.235 252 R C 2.062 178.507 176.300 0.243 0.000 1.127 252 R CA 0.681 56.900 56.100 0.199 0.000 0.968 252 R CB -0.806 29.607 30.300 0.188 0.000 0.861 252 R HN 0.387 nan 8.270 nan 0.000 0.440 253 L N 0.015 121.410 121.223 0.286 0.000 2.072 253 L HA -0.123 4.098 4.340 -0.198 0.000 0.205 253 L C 2.467 179.510 176.870 0.289 0.000 1.079 253 L CA 0.719 55.747 54.840 0.314 0.000 0.752 253 L CB -0.437 41.789 42.059 0.278 0.000 0.906 253 L HN -0.095 nan 8.230 nan 0.000 0.436 254 V N 0.012 120.039 119.914 0.190 0.000 2.255 254 V HA -0.328 3.673 4.120 -0.198 0.000 0.247 254 V C 2.389 178.540 176.094 0.095 0.000 1.051 254 V CA 2.048 64.416 62.300 0.114 0.000 1.018 254 V CB -0.516 31.345 31.823 0.064 0.000 0.641 254 V HN 0.468 nan 8.190 nan 0.000 0.445 255 E N -0.665 119.602 120.200 0.112 0.000 2.085 255 E HA -0.273 3.958 4.350 -0.198 0.000 0.194 255 E C 2.027 178.694 176.600 0.112 0.000 0.994 255 E CA 1.774 58.226 56.400 0.086 0.000 0.801 255 E CB -0.300 29.453 29.700 0.089 0.000 0.743 255 E HN 0.637 nan 8.360 nan 0.000 0.453 256 F N 0.978 120.970 119.950 0.070 0.000 2.095 256 F HA -0.249 4.172 4.527 -0.176 0.000 0.298 256 F C 2.163 178.026 175.800 0.105 0.000 1.104 256 F CA 1.275 59.329 58.000 0.089 0.000 1.232 256 F CB -0.400 38.671 39.000 0.117 0.000 0.987 256 F HN 0.023 nan 8.300 nan 0.000 0.475 257 C N -0.490 118.848 119.300 0.065 0.000 2.435 257 C HA -0.083 4.259 4.460 -0.198 0.000 0.279 257 C C 2.860 177.746 174.990 -0.172 0.000 1.321 257 C CA 0.912 59.938 59.018 0.014 0.000 1.752 257 C CB -1.062 26.796 27.740 0.196 0.000 1.959 257 C HN 0.431 nan 8.230 nan 0.000 0.500 258 V N 0.714 120.544 119.914 -0.140 0.000 2.261 258 V HA -0.239 3.762 4.120 -0.198 0.000 0.246 258 V C 2.596 178.621 176.094 -0.114 0.000 1.047 258 V CA 2.344 64.544 62.300 -0.168 0.000 1.015 258 V CB -0.817 30.928 31.823 -0.130 0.000 0.642 258 V HN 0.495 nan 8.190 nan 0.000 0.446 259 Q N 0.648 120.379 119.800 -0.115 0.000 2.096 259 Q HA -0.258 3.963 4.340 -0.198 0.000 0.204 259 Q C 1.779 177.698 176.000 -0.135 0.000 0.982 259 Q CA 2.511 58.251 55.803 -0.106 0.000 0.850 259 Q CB -0.662 28.018 28.738 -0.097 0.000 0.901 259 Q HN 0.711 nan 8.270 nan 0.000 0.422 260 D N -1.268 118.982 120.400 -0.251 0.000 2.144 260 D HA -0.162 4.359 4.640 -0.198 0.000 0.199 260 D C 1.506 177.817 176.300 0.019 0.000 0.984 260 D CA 1.058 54.949 54.000 -0.181 0.000 0.834 260 D CB -0.303 40.320 40.800 -0.296 0.000 0.955 260 D HN 0.372 nan 8.370 nan 0.000 0.465 261 F N 0.966 120.805 119.950 -0.184 0.000 2.146 261 F HA -0.038 4.369 4.527 -0.200 0.000 0.298 261 F C 2.094 177.841 175.800 -0.088 0.000 1.096 261 F CA 1.173 59.058 58.000 -0.191 0.000 1.275 261 F CB 0.047 38.764 39.000 -0.473 0.000 1.008 261 F HN -0.172 nan 8.300 nan 0.000 0.480 262 K N 0.321 120.793 120.400 0.120 0.000 2.032 262 K HA -0.224 3.977 4.320 -0.198 0.000 0.209 262 K C 2.167 178.760 176.600 -0.012 0.000 1.048 262 K CA 2.090 58.415 56.287 0.065 0.000 0.927 262 K CB -0.252 32.266 32.500 0.030 0.000 0.712 262 K HN 0.393 nan 8.250 nan 0.000 0.441 263 R N 0.874 121.357 120.500 -0.028 0.000 2.115 263 R HA -0.062 4.159 4.340 -0.198 0.000 0.226 263 R C 1.671 177.939 176.300 -0.053 0.000 1.100 263 R CA 1.265 57.345 56.100 -0.033 0.000 0.980 263 R CB -0.196 30.088 30.300 -0.026 0.000 0.875 263 R HN 0.023 nan 8.270 nan 0.000 0.445 264 K N 0.304 120.654 120.400 -0.084 0.000 2.366 264 K HA 0.085 4.286 4.320 -0.198 0.000 0.198 264 K C 0.336 176.825 176.600 -0.184 0.000 1.044 264 K CA 0.621 56.840 56.287 -0.114 0.000 0.973 264 K CB 0.264 32.703 32.500 -0.100 0.000 0.767 264 K HN 0.236 nan 8.250 nan 0.000 0.475 265 N N 0.371 118.936 118.700 -0.225 0.000 2.571 265 N HA 0.060 4.681 4.740 -0.198 0.000 0.298 265 N C -0.806 174.661 175.510 -0.073 0.000 1.671 265 N CA 0.174 53.091 53.050 -0.222 0.000 0.900 265 N CB 1.390 39.570 38.487 -0.511 0.000 1.365 265 N HN 0.077 nan 8.380 nan 0.000 0.493 266 R N 0.540 121.014 120.500 -0.044 0.000 3.416 266 R HA -0.183 4.038 4.340 -0.198 0.000 0.263 266 R C 1.194 177.506 176.300 0.019 0.000 1.053 266 R CA 1.796 57.892 56.100 -0.008 0.000 0.705 266 R CB -3.049 27.249 30.300 -0.003 0.000 1.124 266 R HN 0.779 nan 8.270 nan 0.000 0.444 267 G N -2.004 106.810 108.800 0.023 0.000 2.162 267 G HA2 -0.254 3.587 3.960 -0.198 0.000 0.260 267 G HA3 -0.254 3.587 3.960 -0.198 0.000 0.260 267 G C 0.457 175.404 174.900 0.080 0.000 0.976 267 G CA 0.513 45.637 45.100 0.041 0.000 0.655 267 G HN 1.217 nan 8.290 nan 0.000 0.533 268 M N 1.123 120.806 119.600 0.139 0.000 2.269 268 M HA 0.223 4.584 4.480 -0.198 0.000 0.350 268 M C 0.069 176.482 176.300 0.189 0.000 1.429 268 M CA 0.230 55.677 55.300 0.244 0.000 1.063 268 M CB 0.461 33.319 32.600 0.431 0.000 1.841 268 M HN 0.171 nan 8.290 nan 0.000 0.455 269 D N 4.153 124.570 120.400 0.027 0.000 2.443 269 D HA 0.234 4.755 4.640 -0.198 0.000 0.221 269 D C 0.590 176.569 176.300 -0.536 0.000 1.097 269 D CA -0.554 53.348 54.000 -0.164 0.000 0.865 269 D CB 0.766 41.513 40.800 -0.089 0.000 1.034 269 D HN 0.535 nan 8.370 nan 0.000 0.511 270 L N 2.349 123.114 121.223 -0.764 0.000 2.362 270 L HA 0.058 4.279 4.340 -0.198 0.000 0.219 270 L C 1.903 178.391 176.870 -0.637 0.000 1.134 270 L CA 1.606 55.760 54.840 -1.144 0.000 0.807 270 L CB -1.488 39.889 42.059 -1.137 0.000 0.927 270 L HN 0.370 nan 8.230 nan 0.000 0.447 271 T N -3.097 111.228 114.554 -0.381 0.000 2.946 271 T HA -0.184 4.048 4.350 -0.198 0.000 0.271 271 T C 1.732 176.340 174.700 -0.154 0.000 1.104 271 T CA 1.545 63.517 62.100 -0.214 0.000 1.114 271 T CB -1.302 67.484 68.868 -0.137 0.000 0.867 271 T HN 0.663 nan 8.240 nan 0.000 0.513 272 T N -1.154 113.298 114.554 -0.170 0.000 3.085 272 T HA 0.074 4.305 4.350 -0.198 0.000 0.263 272 T C 0.823 175.518 174.700 -0.010 0.000 1.127 272 T CA -0.047 62.017 62.100 -0.059 0.000 1.103 272 T CB -0.345 68.518 68.868 -0.007 0.000 0.921 272 T HN 0.415 nan 8.240 nan 0.000 0.510 273 N N 0.787 119.455 118.700 -0.054 0.000 2.469 273 N HA 0.483 5.104 4.740 -0.198 0.000 0.253 273 N C 1.177 176.679 175.510 -0.013 0.000 0.970 273 N CA 0.204 53.277 53.050 0.039 0.000 0.940 273 N CB 1.633 40.231 38.487 0.184 0.000 1.128 273 N HN 0.209 nan 8.380 nan 0.000 0.503 274 A N 4.669 127.495 122.820 0.009 0.000 1.917 274 A HA -0.192 4.010 4.320 -0.198 0.000 0.219 274 A C 2.158 179.741 177.584 -0.002 0.000 1.182 274 A CA 1.294 53.334 52.037 0.005 0.000 0.633 274 A CB -0.339 18.678 19.000 0.028 0.000 0.819 274 A HN 0.807 nan 8.150 nan 0.000 0.448 275 R N -0.504 120.002 120.500 0.010 0.000 2.066 275 R HA -0.076 4.145 4.340 -0.198 0.000 0.232 275 R C 2.359 178.654 176.300 -0.008 0.000 1.131 275 R CA 1.441 57.545 56.100 0.006 0.000 0.955 275 R CB -0.452 29.860 30.300 0.020 0.000 0.851 275 R HN 0.429 nan 8.270 nan 0.000 0.432 276 A N 1.243 124.056 122.820 -0.012 0.000 1.883 276 A HA -0.189 4.012 4.320 -0.198 0.000 0.217 276 A C 2.050 179.571 177.584 -0.106 0.000 1.186 276 A CA 1.330 53.333 52.037 -0.057 0.000 0.624 276 A CB -0.642 18.307 19.000 -0.084 0.000 0.822 276 A HN 0.382 nan 8.150 nan 0.000 0.444 277 L N -0.650 120.506 121.223 -0.111 0.000 2.056 277 L HA -0.085 4.136 4.340 -0.198 0.000 0.207 277 L C 2.405 179.239 176.870 -0.059 0.000 1.078 277 L CA 2.253 57.031 54.840 -0.104 0.000 0.749 277 L CB -0.615 41.388 42.059 -0.093 0.000 0.901 277 L HN 0.383 nan 8.230 nan 0.000 0.433 278 R N -0.062 120.414 120.500 -0.041 0.000 2.073 278 R HA -0.105 4.116 4.340 -0.198 0.000 0.234 278 R C 2.415 178.699 176.300 -0.027 0.000 1.134 278 R CA 1.684 57.764 56.100 -0.033 0.000 0.952 278 R CB -0.464 29.817 30.300 -0.031 0.000 0.850 278 R HN 0.305 nan 8.270 nan 0.000 0.433 279 R N -0.231 120.256 120.500 -0.021 0.000 2.080 279 R HA -0.160 4.061 4.340 -0.198 0.000 0.236 279 R C 2.232 178.535 176.300 0.006 0.000 1.137 279 R CA 1.778 57.875 56.100 -0.005 0.000 0.943 279 R CB -0.773 29.528 30.300 0.003 0.000 0.846 279 R HN 0.214 nan 8.270 nan 0.000 0.431 280 L N 1.214 122.431 121.223 -0.009 0.000 2.046 280 L HA -0.181 4.040 4.340 -0.198 0.000 0.208 280 L C 2.406 179.292 176.870 0.027 0.000 1.077 280 L CA 1.744 56.590 54.840 0.010 0.000 0.747 280 L CB -0.447 41.580 42.059 -0.053 0.000 0.896 280 L HN 0.031 nan 8.230 nan 0.000 0.432 281 R N -1.186 119.318 120.500 0.006 0.000 2.083 281 R HA -0.167 4.054 4.340 -0.198 0.000 0.237 281 R C 2.068 178.382 176.300 0.025 0.000 1.137 281 R CA 2.115 58.226 56.100 0.018 0.000 0.951 281 R CB -0.511 29.788 30.300 -0.001 0.000 0.851 281 R HN 0.438 nan 8.270 nan 0.000 0.434 282 T N 0.449 115.010 114.554 0.011 0.000 2.720 282 T HA -0.186 4.045 4.350 -0.198 0.000 0.268 282 T C 1.662 176.375 174.700 0.023 0.000 1.037 282 T CA 1.562 63.669 62.100 0.011 0.000 1.144 282 T CB -0.209 68.657 68.868 -0.002 0.000 0.864 282 T HN 0.248 nan 8.240 nan 0.000 0.444 283 Q N -0.110 119.711 119.800 0.035 0.000 2.230 283 Q HA 0.013 4.234 4.340 -0.198 0.000 0.202 283 Q C 2.246 178.276 176.000 0.049 0.000 0.963 283 Q CA 0.938 56.768 55.803 0.045 0.000 0.866 283 Q CB -0.627 28.151 28.738 0.068 0.000 0.931 283 Q HN 0.557 nan 8.270 nan 0.000 0.452 284 C N 0.125 119.462 119.300 0.062 0.000 2.467 284 C HA -0.019 4.322 4.460 -0.198 0.000 0.279 284 C C 2.112 177.126 174.990 0.040 0.000 1.347 284 C CA 0.392 59.452 59.018 0.069 0.000 1.748 284 C CB -0.595 27.210 27.740 0.108 0.000 1.977 284 C HN 0.572 nan 8.230 nan 0.000 0.501 285 E N 0.812 121.036 120.200 0.039 0.000 2.051 285 E HA -0.181 4.050 4.350 -0.198 0.000 0.192 285 E C 2.347 178.946 176.600 -0.001 0.000 0.991 285 E CA 1.060 57.479 56.400 0.032 0.000 0.799 285 E CB -0.154 29.568 29.700 0.038 0.000 0.748 285 E HN 0.602 nan 8.360 nan 0.000 0.449 286 R N 0.565 121.062 120.500 -0.005 0.000 2.075 286 R HA -0.068 4.153 4.340 -0.198 0.000 0.232 286 R C 2.407 178.681 176.300 -0.042 0.000 1.126 286 R CA 1.141 57.229 56.100 -0.019 0.000 0.963 286 R CB -0.316 29.980 30.300 -0.007 0.000 0.858 286 R HN 0.105 nan 8.270 nan 0.000 0.435 287 A N 1.613 124.406 122.820 -0.044 0.000 1.877 287 A HA -0.222 3.979 4.320 -0.198 0.000 0.216 287 A C 2.081 179.558 177.584 -0.179 0.000 1.186 287 A CA 1.599 53.587 52.037 -0.081 0.000 0.620 287 A CB -0.409 18.563 19.000 -0.047 0.000 0.822 287 A HN 0.252 nan 8.150 nan 0.000 0.443 288 K N -0.436 119.833 120.400 -0.219 0.000 2.063 288 K HA -0.226 3.975 4.320 -0.198 0.000 0.208 288 K C 2.421 178.880 176.600 -0.235 0.000 1.048 288 K CA 1.845 57.901 56.287 -0.386 0.000 0.928 288 K CB -0.322 32.056 32.500 -0.203 0.000 0.713 288 K HN 0.391 nan 8.250 nan 0.000 0.442 289 R N 0.384 120.815 120.500 -0.116 0.000 2.092 289 R HA -0.069 4.152 4.340 -0.198 0.000 0.231 289 R C 2.273 178.527 176.300 -0.076 0.000 1.119 289 R CA 2.116 58.173 56.100 -0.071 0.000 0.970 289 R CB -1.749 28.523 30.300 -0.046 0.000 0.864 289 R HN 0.377 nan 8.270 nan 0.000 0.440 290 T N 1.329 115.831 114.554 -0.087 0.000 2.777 290 T HA 0.006 4.237 4.350 -0.198 0.000 0.266 290 T C 1.920 176.568 174.700 -0.086 0.000 1.040 290 T CA 1.351 63.408 62.100 -0.072 0.000 1.141 290 T CB -0.221 68.609 68.868 -0.063 0.000 0.868 290 T HN 0.336 nan 8.240 nan 0.000 0.444 291 L N 1.007 122.144 121.223 -0.142 0.000 2.549 291 L HA 0.029 4.250 4.340 -0.198 0.000 0.229 291 L C 2.348 179.166 176.870 -0.086 0.000 1.158 291 L CA 0.493 55.246 54.840 -0.144 0.000 0.842 291 L CB -0.286 41.602 42.059 -0.286 0.000 0.952 291 L HN 0.173 nan 8.230 nan 0.000 0.452 292 S N -1.254 114.402 115.700 -0.072 0.000 2.501 292 S HA -0.035 4.316 4.470 -0.198 0.000 0.220 292 S C 1.905 176.493 174.600 -0.021 0.000 0.997 292 S CA 0.959 59.143 58.200 -0.026 0.000 0.919 292 S CB 0.178 63.369 63.200 -0.014 0.000 0.778 292 S HN 0.612 nan 8.310 nan 0.000 0.523 293 S N -0.793 114.889 115.700 -0.029 0.000 2.593 293 S HA 0.341 4.692 4.470 -0.198 0.000 0.235 293 S C 0.570 175.156 174.600 -0.023 0.000 1.059 293 S CA -0.451 57.735 58.200 -0.022 0.000 0.953 293 S CB 0.443 63.630 63.200 -0.021 0.000 0.897 293 S HN 0.119 nan 8.310 nan 0.000 0.507 294 S N 1.675 117.358 115.700 -0.029 0.000 2.638 294 S HA 0.544 4.895 4.470 -0.198 0.000 0.302 294 S C 0.710 175.295 174.600 -0.025 0.000 1.096 294 S CA -0.171 58.014 58.200 -0.026 0.000 0.953 294 S CB 1.783 64.966 63.200 -0.028 0.000 1.107 294 S HN 0.517 nan 8.310 nan 0.000 0.503 295 T N -0.989 113.554 114.554 -0.019 0.000 3.107 295 T HA 0.163 4.394 4.350 -0.198 0.000 0.249 295 T C 0.107 174.800 174.700 -0.013 0.000 1.096 295 T CA -0.092 62.000 62.100 -0.013 0.000 1.012 295 T CB -0.221 68.641 68.868 -0.010 0.000 0.977 295 T HN 0.599 nan 8.240 nan 0.000 0.527 296 Q N 0.268 120.056 119.800 -0.021 0.000 2.435 296 Q HA 0.743 4.964 4.340 -0.198 0.000 0.282 296 Q C -2.001 173.980 176.000 -0.031 0.000 1.020 296 Q CA -1.187 54.603 55.803 -0.021 0.000 0.820 296 Q CB 1.595 30.326 28.738 -0.012 0.000 1.436 296 Q HN 0.218 nan 8.270 nan 0.000 0.395 297 A N 0.827 123.627 122.820 -0.033 0.000 2.498 297 A HA 0.833 5.034 4.320 -0.198 0.000 0.298 297 A C -1.040 176.535 177.584 -0.016 0.000 1.075 297 A CA -0.616 51.401 52.037 -0.035 0.000 0.714 297 A CB 2.151 21.113 19.000 -0.063 0.000 1.299 297 A HN 0.623 nan 8.150 nan 0.000 0.407 298 T N 1.954 116.500 114.554 -0.013 0.000 2.786 298 T HA 0.500 4.731 4.350 -0.198 0.000 0.283 298 T C -0.479 174.220 174.700 -0.001 0.000 0.992 298 T CA 0.097 62.191 62.100 -0.010 0.000 0.954 298 T CB 0.304 69.162 68.868 -0.017 0.000 0.934 298 T HN 0.420 nan 8.240 nan 0.000 0.440 299 I N 3.410 123.985 120.570 0.009 0.000 2.297 299 I HA 0.323 4.374 4.170 -0.198 0.000 0.291 299 I C 0.426 176.535 176.117 -0.013 0.000 1.033 299 I CA -0.237 61.088 61.300 0.042 0.000 1.253 299 I CB 0.760 38.840 38.000 0.134 0.000 1.396 299 I HN 0.524 nan 8.210 nan 0.000 0.476 300 E N 7.659 127.870 120.200 0.019 0.000 2.218 300 E HA 0.619 4.850 4.350 -0.198 0.000 0.263 300 E C -1.628 175.017 176.600 0.075 0.000 0.879 300 E CA -0.677 55.731 56.400 0.013 0.000 0.762 300 E CB 1.560 31.259 29.700 -0.002 0.000 1.166 300 E HN 0.478 nan 8.360 nan 0.000 0.415 301 L N 4.117 125.417 121.223 0.129 0.000 2.482 301 L HA 0.352 4.573 4.340 -0.198 0.000 0.269 301 L C -1.013 175.948 176.870 0.152 0.000 0.967 301 L CA -0.863 54.065 54.840 0.146 0.000 0.851 301 L CB 1.853 44.024 42.059 0.187 0.000 1.242 301 L HN 0.467 nan 8.230 nan 0.000 0.404 302 D N 1.277 121.738 120.400 0.103 0.000 2.302 302 D HA 0.112 4.633 4.640 -0.198 0.000 0.248 302 D C 0.810 177.170 176.300 0.100 0.000 1.094 302 D CA 0.252 54.309 54.000 0.094 0.000 0.897 302 D CB 1.567 42.404 40.800 0.062 0.000 1.200 302 D HN 0.538 nan 8.370 nan 0.000 0.429 303 S N 0.961 116.725 115.700 0.107 0.000 3.559 303 S HA -0.225 4.126 4.470 -0.198 0.000 0.369 303 S C 0.951 175.616 174.600 0.108 0.000 0.987 303 S CA 0.130 58.389 58.200 0.097 0.000 1.187 303 S CB -1.002 62.234 63.200 0.061 0.000 0.914 303 S HN 0.469 nan 8.310 nan 0.000 0.480 304 L N 1.003 122.320 121.223 0.156 0.000 2.005 304 L HA 0.298 4.519 4.340 -0.198 0.000 0.207 304 L C 0.531 177.473 176.870 0.120 0.000 1.072 304 L CA 2.081 56.992 54.840 0.118 0.000 0.744 304 L CB -0.026 42.108 42.059 0.124 0.000 0.895 304 L HN 0.757 nan 8.230 nan 0.000 0.433 305 Y N -0.130 120.166 120.300 -0.007 0.000 2.361 305 Y HA 0.464 4.896 4.550 -0.197 0.000 0.328 305 Y C 0.294 176.254 175.900 0.099 0.000 1.044 305 Y CA -0.541 57.537 58.100 -0.037 0.000 1.085 305 Y CB 0.517 38.818 38.460 -0.267 0.000 1.194 305 Y HN 0.221 nan 8.280 nan 0.000 0.438 306 E N 2.678 122.675 120.200 -0.339 0.000 2.360 306 E HA -0.106 4.125 4.350 -0.198 0.000 0.238 306 E C 1.364 177.928 176.600 -0.060 0.000 1.186 306 E CA 1.550 57.790 56.400 -0.267 0.000 0.719 306 E CB -2.382 27.084 29.700 -0.390 0.000 1.236 306 E HN 2.476 nan 8.360 nan 0.000 0.386 307 G N -1.805 106.992 108.800 -0.005 0.000 2.189 307 G HA2 -0.250 3.591 3.960 -0.198 0.000 0.267 307 G HA3 -0.250 3.591 3.960 -0.198 0.000 0.267 307 G C 0.572 175.520 174.900 0.079 0.000 0.975 307 G CA 0.436 45.556 45.100 0.033 0.000 0.644 307 G HN 1.515 nan 8.290 nan 0.000 0.537 308 I N 1.964 122.618 120.570 0.141 0.000 2.396 308 I HA 0.254 4.305 4.170 -0.198 0.000 0.289 308 I C -0.001 176.272 176.117 0.260 0.000 1.056 308 I CA -0.720 60.696 61.300 0.194 0.000 1.365 308 I CB 0.656 38.808 38.000 0.253 0.000 1.407 308 I HN -0.051 nan 8.210 nan 0.000 0.509 309 D N 5.342 125.855 120.400 0.188 0.000 2.362 309 D HA 0.135 4.657 4.640 -0.198 0.000 0.242 309 D C -0.816 175.668 176.300 0.307 0.000 1.132 309 D CA 0.325 54.446 54.000 0.202 0.000 0.907 309 D CB 0.814 41.682 40.800 0.113 0.000 1.195 309 D HN 0.306 nan 8.370 nan 0.000 0.429 310 Y N 0.348 120.751 120.300 0.172 0.000 2.425 310 Y HA 0.466 4.896 4.550 -0.200 0.000 0.344 310 Y C -1.040 174.930 175.900 0.117 0.000 0.969 310 Y CA -0.881 57.331 58.100 0.188 0.000 1.052 310 Y CB 1.537 40.191 38.460 0.324 0.000 1.215 310 Y HN 0.355 nan 8.280 nan 0.000 0.451 311 S N 4.691 120.023 115.700 -0.614 0.000 2.566 311 S HA 0.751 5.102 4.470 -0.198 0.000 0.273 311 S C -2.056 172.190 174.600 -0.591 0.000 1.157 311 S CA -0.786 57.105 58.200 -0.514 0.000 0.938 311 S CB 1.158 64.243 63.200 -0.192 0.000 1.087 311 S HN 0.853 nan 8.310 nan 0.000 0.474 312 V N 1.408 121.064 119.914 -0.432 0.000 2.971 312 V HA 0.894 4.895 4.120 -0.198 0.000 0.309 312 V C -0.762 175.312 176.094 -0.033 0.000 1.130 312 V CA -0.354 61.840 62.300 -0.178 0.000 0.964 312 V CB 2.081 33.864 31.823 -0.066 0.000 1.029 312 V HN 1.567 nan 8.190 nan 0.000 0.427 313 A N 6.584 129.418 122.820 0.023 0.000 2.305 313 A HA 0.898 5.099 4.320 -0.198 0.000 0.322 313 A C -0.843 176.777 177.584 0.060 0.000 1.187 313 A CA -0.513 51.541 52.037 0.028 0.000 0.825 313 A CB 0.676 19.684 19.000 0.014 0.000 1.164 313 A HN 0.776 nan 8.150 nan 0.000 0.498 314 I N 2.383 122.970 120.570 0.029 0.000 2.447 314 I HA 0.267 4.319 4.170 -0.198 0.000 0.287 314 I C 0.566 176.673 176.117 -0.016 0.000 1.023 314 I CA -0.418 60.879 61.300 -0.006 0.000 1.083 314 I CB 2.253 40.242 38.000 -0.020 0.000 1.245 314 I HN 0.750 nan 8.210 nan 0.000 0.434 315 S N 5.605 121.296 115.700 -0.016 0.000 2.617 315 S HA 0.313 4.664 4.470 -0.198 0.000 0.269 315 S C 1.129 175.747 174.600 0.030 0.000 1.292 315 S CA -0.511 57.689 58.200 -0.000 0.000 1.010 315 S CB 1.726 64.926 63.200 0.000 0.000 0.944 315 S HN 0.802 nan 8.310 nan 0.000 0.536 316 R N 1.014 121.538 120.500 0.040 0.000 2.081 316 R HA -0.109 4.112 4.340 -0.198 0.000 0.235 316 R C 2.293 178.666 176.300 0.122 0.000 1.131 316 R CA 1.544 57.703 56.100 0.099 0.000 0.960 316 R CB -1.121 29.212 30.300 0.054 0.000 0.856 316 R HN 0.853 nan 8.270 nan 0.000 0.436 317 A N 1.267 124.115 122.820 0.047 0.000 1.908 317 A HA -0.241 3.960 4.320 -0.198 0.000 0.218 317 A C 2.180 179.775 177.584 0.017 0.000 1.181 317 A CA 1.749 53.797 52.037 0.019 0.000 0.627 317 A CB -0.601 18.399 19.000 -0.000 0.000 0.818 317 A HN 0.463 nan 8.150 nan 0.000 0.445 318 R N -1.270 119.234 120.500 0.006 0.000 2.073 318 R HA -0.150 4.072 4.340 -0.198 0.000 0.234 318 R C 1.885 178.174 176.300 -0.019 0.000 1.134 318 R CA 2.043 58.113 56.100 -0.050 0.000 0.952 318 R CB -0.754 29.464 30.300 -0.137 0.000 0.850 318 R HN 0.455 nan 8.270 nan 0.000 0.433 319 F N 1.667 121.563 119.950 -0.090 0.000 2.126 319 F HA -0.119 4.273 4.527 -0.226 0.000 0.299 319 F C 1.685 177.531 175.800 0.077 0.000 1.096 319 F CA 2.024 60.007 58.000 -0.028 0.000 1.255 319 F CB -0.247 38.752 39.000 -0.002 0.000 0.997 319 F HN 0.166 nan 8.300 nan 0.000 0.479 320 E N -0.022 120.163 120.200 -0.026 0.000 2.110 320 E HA -0.220 4.011 4.350 -0.198 0.000 0.193 320 E C 2.121 178.750 176.600 0.048 0.000 0.988 320 E CA 1.564 57.989 56.400 0.042 0.000 0.804 320 E CB -0.230 29.455 29.700 -0.024 0.000 0.745 320 E HN 0.588 nan 8.360 nan 0.000 0.458 321 E N 0.465 120.655 120.200 -0.016 0.000 2.106 321 E HA -0.144 4.087 4.350 -0.198 0.000 0.192 321 E C 2.110 178.674 176.600 -0.059 0.000 0.984 321 E CA 0.610 56.996 56.400 -0.023 0.000 0.806 321 E CB 0.006 29.692 29.700 -0.023 0.000 0.750 321 E HN 0.241 nan 8.360 nan 0.000 0.458 322 L N -0.091 121.073 121.223 -0.097 0.000 2.201 322 L HA -0.150 4.071 4.340 -0.198 0.000 0.212 322 L C 1.718 178.480 176.870 -0.181 0.000 1.105 322 L CA 0.525 55.303 54.840 -0.102 0.000 0.775 322 L CB 0.020 42.045 42.059 -0.057 0.000 0.913 322 L HN 0.258 nan 8.230 nan 0.000 0.440 323 C N -0.814 118.320 119.300 -0.277 0.000 2.881 323 C HA 0.397 4.738 4.460 -0.198 0.000 0.290 323 C C 2.540 177.294 174.990 -0.393 0.000 1.362 323 C CA -0.415 58.361 59.018 -0.405 0.000 1.757 323 C CB -0.891 26.455 27.740 -0.657 0.000 2.265 323 C HN 0.496 nan 8.230 nan 0.000 0.600 324 A N 2.899 125.650 122.820 -0.114 0.000 1.884 324 A HA -0.283 3.918 4.320 -0.198 0.000 0.219 324 A C 2.079 179.666 177.584 0.006 0.000 1.197 324 A CA 2.630 54.706 52.037 0.064 0.000 0.637 324 A CB -0.618 18.396 19.000 0.023 0.000 0.827 324 A HN 0.675 nan 8.150 nan 0.000 0.450 325 D N -1.372 118.952 120.400 -0.127 0.000 2.123 325 D HA -0.234 4.287 4.640 -0.198 0.000 0.196 325 D C 1.679 177.958 176.300 -0.033 0.000 0.992 325 D CA 1.723 55.656 54.000 -0.111 0.000 0.833 325 D CB -0.806 39.870 40.800 -0.207 0.000 0.954 325 D HN 0.505 nan 8.370 nan 0.000 0.455 326 Y N 0.269 120.501 120.300 -0.113 0.000 2.181 326 Y HA -0.066 4.359 4.550 -0.208 0.000 0.288 326 Y C 2.441 178.267 175.900 -0.123 0.000 1.146 326 Y CA 0.282 58.312 58.100 -0.117 0.000 1.164 326 Y CB -1.126 37.294 38.460 -0.066 0.000 0.982 326 Y HN -0.096 nan 8.280 nan 0.000 0.515 327 F N -0.027 119.991 119.950 0.115 0.000 2.171 327 F HA -0.180 4.334 4.527 -0.023 0.000 0.300 327 F C 2.246 178.066 175.800 0.033 0.000 1.090 327 F CA 1.082 59.091 58.000 0.015 0.000 1.293 327 F CB -0.604 38.365 39.000 -0.052 0.000 1.013 327 F HN -0.063 nan 8.300 nan 0.000 0.486 328 R N 0.141 120.764 120.500 0.205 0.000 2.148 328 R HA 0.007 4.228 4.340 -0.198 0.000 0.227 328 R C 2.190 178.565 176.300 0.125 0.000 1.103 328 R CA 1.106 57.287 56.100 0.134 0.000 0.983 328 R CB -1.280 29.074 30.300 0.090 0.000 0.874 328 R HN 0.309 nan 8.270 nan 0.000 0.451 329 A N 0.733 123.634 122.820 0.135 0.000 2.123 329 A HA -0.059 4.142 4.320 -0.198 0.000 0.214 329 A C 2.077 179.756 177.584 0.158 0.000 1.152 329 A CA 1.297 53.417 52.037 0.138 0.000 0.728 329 A CB -0.417 18.674 19.000 0.151 0.000 0.814 329 A HN 0.426 nan 8.150 nan 0.000 0.464 330 T N -1.991 112.639 114.554 0.127 0.000 2.995 330 T HA 0.054 4.285 4.350 -0.198 0.000 0.269 330 T C 1.709 176.619 174.700 0.350 0.000 1.091 330 T CA 1.047 63.228 62.100 0.136 0.000 1.128 330 T CB -0.393 68.482 68.868 0.013 0.000 0.891 330 T HN 0.297 nan 8.240 nan 0.000 0.492 331 L N 0.596 121.934 121.223 0.192 0.000 2.179 331 L HA 0.194 4.415 4.340 -0.198 0.000 0.208 331 L C 3.314 180.180 176.870 -0.006 0.000 1.096 331 L CA 0.789 55.649 54.840 0.033 0.000 0.779 331 L CB -0.794 41.248 42.059 -0.030 0.000 0.922 331 L HN 0.357 nan 8.230 nan 0.000 0.443 332 A N 1.180 124.046 122.820 0.076 0.000 1.892 332 A HA -0.173 4.028 4.320 -0.198 0.000 0.218 332 A C -0.058 177.547 177.584 0.034 0.000 1.188 332 A CA 1.961 54.033 52.037 0.059 0.000 0.631 332 A CB -1.856 17.190 19.000 0.078 0.000 0.822 332 A HN 0.282 nan 8.150 nan 0.000 0.447 333 P HA -0.074 nan 4.420 nan 0.000 0.218 333 P C 1.549 178.818 177.300 -0.052 0.000 1.149 333 P CA 1.166 64.239 63.100 -0.044 0.000 0.817 333 P CB -0.123 31.467 31.700 -0.184 0.000 0.785 334 V N 0.077 119.966 119.914 -0.041 0.000 2.295 334 V HA -0.233 3.768 4.120 -0.198 0.000 0.246 334 V C 2.406 178.450 176.094 -0.083 0.000 1.049 334 V CA 1.787 64.037 62.300 -0.083 0.000 1.024 334 V CB -1.056 30.613 31.823 -0.256 0.000 0.648 334 V HN 0.168 nan 8.190 nan 0.000 0.447 335 E N -0.104 120.037 120.200 -0.098 0.000 2.106 335 E HA -0.249 3.982 4.350 -0.198 0.000 0.192 335 E C 2.339 178.979 176.600 0.067 0.000 0.984 335 E CA 1.228 57.669 56.400 0.067 0.000 0.806 335 E CB -0.041 29.715 29.700 0.093 0.000 0.750 335 E HN 0.508 nan 8.360 nan 0.000 0.458 336 K N 0.562 120.980 120.400 0.030 0.000 2.026 336 K HA -0.155 4.046 4.320 -0.198 0.000 0.208 336 K C 2.250 178.870 176.600 0.032 0.000 1.048 336 K CA 1.635 57.937 56.287 0.026 0.000 0.929 336 K CB -0.110 32.392 32.500 0.004 0.000 0.713 336 K HN 0.126 nan 8.250 nan 0.000 0.439 337 V N -0.397 119.535 119.914 0.029 0.000 2.407 337 V HA -0.219 3.782 4.120 -0.198 0.000 0.248 337 V C 2.146 178.285 176.094 0.075 0.000 1.055 337 V CA 1.516 63.843 62.300 0.045 0.000 1.049 337 V CB -0.730 31.117 31.823 0.041 0.000 0.662 337 V HN 0.226 nan 8.190 nan 0.000 0.455 338 L N -0.125 121.161 121.223 0.104 0.000 2.056 338 L HA -0.119 4.102 4.340 -0.198 0.000 0.207 338 L C 2.900 179.823 176.870 0.088 0.000 1.078 338 L CA 2.281 57.194 54.840 0.123 0.000 0.749 338 L CB -0.656 41.508 42.059 0.176 0.000 0.901 338 L HN 0.347 nan 8.230 nan 0.000 0.433 339 K N 0.150 120.595 120.400 0.075 0.000 2.025 339 K HA -0.188 4.013 4.320 -0.198 0.000 0.207 339 K C 1.625 178.253 176.600 0.046 0.000 1.049 339 K CA 1.783 58.104 56.287 0.056 0.000 0.933 339 K CB 0.001 32.530 32.500 0.049 0.000 0.714 339 K HN 0.215 nan 8.250 nan 0.000 0.438 340 D N 0.277 120.702 120.400 0.043 0.000 2.144 340 D HA -0.125 4.397 4.640 -0.198 0.000 0.199 340 D C 1.415 177.739 176.300 0.040 0.000 0.984 340 D CA 1.289 55.311 54.000 0.036 0.000 0.834 340 D CB -0.050 40.768 40.800 0.030 0.000 0.955 340 D HN 0.326 nan 8.370 nan 0.000 0.465 341 A N -0.186 122.664 122.820 0.050 0.000 2.251 341 A HA 0.429 4.630 4.320 -0.198 0.000 0.209 341 A C 1.541 179.155 177.584 0.050 0.000 1.187 341 A CA 0.701 52.769 52.037 0.052 0.000 0.823 341 A CB -0.388 18.650 19.000 0.063 0.000 0.846 341 A HN 0.198 nan 8.150 nan 0.000 0.486 342 G N -0.499 108.329 108.800 0.048 0.000 2.371 342 G HA2 -0.255 3.586 3.960 -0.198 0.000 0.299 342 G HA3 -0.255 3.586 3.960 -0.198 0.000 0.299 342 G C -0.118 174.811 174.900 0.048 0.000 1.014 342 G CA 0.849 45.975 45.100 0.043 0.000 1.097 342 G HN 0.598 nan 8.290 nan 0.000 0.512 343 M N 0.158 119.795 119.600 0.061 0.000 2.464 343 M HA 0.373 4.734 4.480 -0.198 0.000 0.308 343 M C -0.789 175.554 176.300 0.072 0.000 1.127 343 M CA -0.953 54.388 55.300 0.068 0.000 0.913 343 M CB 1.505 34.158 32.600 0.088 0.000 1.689 343 M HN 0.192 nan 8.290 nan 0.000 0.445 344 D N 2.966 123.399 120.400 0.055 0.000 2.302 344 D HA 0.116 4.637 4.640 -0.198 0.000 0.248 344 D C 0.627 176.970 176.300 0.073 0.000 1.094 344 D CA 0.086 54.110 54.000 0.040 0.000 0.897 344 D CB 1.356 42.164 40.800 0.013 0.000 1.200 344 D HN 0.710 nan 8.370 nan 0.000 0.429 345 K N 3.303 123.739 120.400 0.060 0.000 2.209 345 K HA -0.115 4.086 4.320 -0.198 0.000 0.204 345 K C 1.424 178.125 176.600 0.167 0.000 1.048 345 K CA 0.625 57.000 56.287 0.146 0.000 0.940 345 K CB 0.130 32.561 32.500 -0.115 0.000 0.729 345 K HN 0.247 nan 8.250 nan 0.000 0.451 346 R N 1.027 121.555 120.500 0.046 0.000 2.152 346 R HA 0.001 4.222 4.340 -0.198 0.000 0.232 346 R C 1.952 178.233 176.300 -0.030 0.000 1.117 346 R CA 1.221 57.327 56.100 0.011 0.000 0.981 346 R CB -0.327 29.960 30.300 -0.021 0.000 0.870 346 R HN 0.259 nan 8.270 nan 0.000 0.451 347 S N 0.513 116.201 115.700 -0.019 0.000 2.522 347 S HA 0.022 4.373 4.470 -0.198 0.000 0.227 347 S C 0.807 175.325 174.600 -0.137 0.000 0.986 347 S CA 0.070 58.220 58.200 -0.083 0.000 0.929 347 S CB 0.190 63.390 63.200 -0.000 0.000 0.769 347 S HN -0.035 nan 8.310 nan 0.000 0.529 348 V N 2.831 122.734 119.914 -0.019 0.000 2.479 348 V HA 0.055 4.056 4.120 -0.198 0.000 0.281 348 V C 0.884 176.897 176.094 -0.135 0.000 1.031 348 V CA 0.224 62.518 62.300 -0.010 0.000 1.038 348 V CB 0.505 32.354 31.823 0.044 0.000 0.981 348 V HN 0.408 nan 8.190 nan 0.000 0.478 349 H N 1.232 120.281 119.070 -0.035 0.000 2.431 349 H HA 0.178 4.616 4.556 -0.198 0.000 0.295 349 H C 0.088 175.363 175.328 -0.087 0.000 1.038 349 H CA 0.783 56.803 56.048 -0.046 0.000 1.360 349 H CB 0.349 30.093 29.762 -0.031 0.000 1.433 349 H HN 0.620 nan 8.280 nan 0.000 0.536 350 D N 0.142 120.546 120.400 0.007 0.000 2.879 350 D HA 0.279 4.800 4.640 -0.198 0.000 0.236 350 D C -0.998 175.186 176.300 -0.193 0.000 1.171 350 D CA -0.415 53.528 54.000 -0.095 0.000 0.868 350 D CB 3.423 44.182 40.800 -0.068 0.000 1.598 350 D HN -0.175 nan 8.370 nan 0.000 0.497 351 V N 1.934 121.688 119.914 -0.267 0.000 2.304 351 V HA 0.210 4.211 4.120 -0.198 0.000 0.278 351 V C 0.106 176.069 176.094 -0.218 0.000 1.018 351 V CA -0.722 61.397 62.300 -0.303 0.000 0.814 351 V CB 1.543 33.067 31.823 -0.498 0.000 1.021 351 V HN 0.313 nan 8.190 nan 0.000 0.440 352 V N 6.639 126.457 119.914 -0.160 0.000 2.407 352 V HA 0.410 4.411 4.120 -0.198 0.000 0.278 352 V C 0.058 176.136 176.094 -0.026 0.000 1.037 352 V CA -0.435 61.744 62.300 -0.201 0.000 0.900 352 V CB 1.576 33.268 31.823 -0.218 0.000 0.983 352 V HN 0.622 nan 8.190 nan 0.000 0.459 353 L N 6.114 127.321 121.223 -0.026 0.000 2.257 353 L HA 0.585 4.806 4.340 -0.198 0.000 0.290 353 L C -0.538 176.420 176.870 0.147 0.000 1.044 353 L CA -0.427 54.478 54.840 0.109 0.000 0.810 353 L CB 1.373 43.465 42.059 0.056 0.000 1.193 353 L HN 0.361 nan 8.230 nan 0.000 0.425 354 V N 1.913 121.944 119.914 0.195 0.000 2.680 354 V HA 0.902 4.903 4.120 -0.198 0.000 0.309 354 V C 0.322 176.521 176.094 0.175 0.000 1.052 354 V CA -0.554 61.845 62.300 0.165 0.000 0.908 354 V CB 1.653 33.558 31.823 0.136 0.000 1.001 354 V HN 0.968 nan 8.190 nan 0.000 0.431 355 G N 2.846 111.728 108.800 0.137 0.000 2.907 355 G HA2 0.192 4.033 3.960 -0.198 0.000 0.686 355 G HA3 0.192 4.033 3.960 -0.198 0.000 0.686 355 G C 0.673 175.646 174.900 0.122 0.000 1.115 355 G CA -0.118 45.060 45.100 0.129 0.000 0.760 355 G HN 1.356 nan 8.290 nan 0.000 0.620 356 G N 0.607 109.458 108.800 0.085 0.000 2.503 356 G HA2 -0.105 3.736 3.960 -0.198 0.000 0.221 356 G HA3 -0.105 3.736 3.960 -0.198 0.000 0.221 356 G C 2.060 177.021 174.900 0.103 0.000 1.131 356 G CA 2.051 47.191 45.100 0.066 0.000 0.756 356 G HN 1.518 nan 8.290 nan 0.000 0.572 357 S N 0.287 116.083 115.700 0.159 0.000 2.507 357 S HA -0.088 4.263 4.470 -0.198 0.000 0.235 357 S C 2.473 177.169 174.600 0.161 0.000 0.988 357 S CA 1.531 59.848 58.200 0.196 0.000 0.944 357 S CB -0.311 63.101 63.200 0.354 0.000 0.762 357 S HN 0.754 nan 8.310 nan 0.000 0.526 358 T N 0.003 114.660 114.554 0.171 0.000 3.085 358 T HA 0.095 4.326 4.350 -0.198 0.000 0.263 358 T C 1.525 176.270 174.700 0.074 0.000 1.127 358 T CA 0.295 62.486 62.100 0.151 0.000 1.103 358 T CB -0.191 68.796 68.868 0.200 0.000 0.921 358 T HN 0.286 nan 8.240 nan 0.000 0.510 359 R N 0.440 120.982 120.500 0.069 0.000 2.189 359 R HA 0.230 4.451 4.340 -0.198 0.000 0.218 359 R C 0.504 176.823 176.300 0.032 0.000 1.074 359 R CA 0.312 56.436 56.100 0.040 0.000 0.991 359 R CB -0.457 29.863 30.300 0.033 0.000 0.883 359 R HN 0.470 nan 8.270 nan 0.000 0.457 360 I N 2.878 123.480 120.570 0.053 0.000 2.752 360 I HA -0.056 3.995 4.170 -0.198 0.000 0.286 360 I C -1.507 174.617 176.117 0.012 0.000 1.180 360 I CA -1.188 60.152 61.300 0.067 0.000 1.404 360 I CB 0.629 38.710 38.000 0.134 0.000 1.389 360 I HN -0.145 nan 8.210 nan 0.000 0.549 361 P HA -0.219 nan 4.420 nan 0.000 0.216 361 P C 1.540 178.770 177.300 -0.116 0.000 1.153 361 P CA 1.188 64.256 63.100 -0.053 0.000 0.858 361 P CB 0.188 31.862 31.700 -0.044 0.000 0.789 362 K N -0.066 120.212 120.400 -0.204 0.000 2.097 362 K HA -0.105 4.096 4.320 -0.198 0.000 0.206 362 K C 1.774 178.181 176.600 -0.321 0.000 1.049 362 K CA 1.378 57.420 56.287 -0.407 0.000 0.933 362 K CB -1.172 30.786 32.500 -0.903 0.000 0.717 362 K HN -0.104 nan 8.250 nan 0.000 0.442 363 V N 1.144 120.961 119.914 -0.163 0.000 2.261 363 V HA -0.270 3.731 4.120 -0.198 0.000 0.246 363 V C 2.402 178.415 176.094 -0.135 0.000 1.047 363 V CA 2.079 64.350 62.300 -0.048 0.000 1.015 363 V CB -0.578 31.283 31.823 0.063 0.000 0.642 363 V HN 0.428 nan 8.190 nan 0.000 0.446 364 Q N -0.257 119.474 119.800 -0.115 0.000 2.096 364 Q HA -0.194 4.027 4.340 -0.198 0.000 0.204 364 Q C 2.405 178.346 176.000 -0.099 0.000 0.982 364 Q CA 1.821 57.554 55.803 -0.117 0.000 0.850 364 Q CB -0.403 28.291 28.738 -0.073 0.000 0.901 364 Q HN 0.684 nan 8.270 nan 0.000 0.422 365 A N 0.642 123.405 122.820 -0.096 0.000 1.930 365 A HA -0.127 4.074 4.320 -0.198 0.000 0.217 365 A C 2.045 179.595 177.584 -0.057 0.000 1.175 365 A CA 0.932 52.924 52.037 -0.076 0.000 0.627 365 A CB -0.527 18.416 19.000 -0.095 0.000 0.815 365 A HN 0.265 nan 8.150 nan 0.000 0.443 366 L N -0.601 120.577 121.223 -0.075 0.000 2.056 366 L HA -0.169 4.052 4.340 -0.198 0.000 0.207 366 L C 2.431 179.320 176.870 0.032 0.000 1.078 366 L CA 1.258 56.083 54.840 -0.024 0.000 0.749 366 L CB -0.513 41.534 42.059 -0.020 0.000 0.901 366 L HN 0.384 nan 8.230 nan 0.000 0.433 367 I N -0.642 119.910 120.570 -0.030 0.000 2.142 367 I HA -0.324 3.727 4.170 -0.198 0.000 0.240 367 I C 2.699 178.963 176.117 0.245 0.000 1.078 367 I CA 1.362 62.694 61.300 0.053 0.000 1.343 367 I CB -0.425 37.446 38.000 -0.215 0.000 1.046 367 I HN 0.286 nan 8.210 nan 0.000 0.405 368 Q N 1.226 121.092 119.800 0.110 0.000 2.077 368 Q HA -0.312 3.909 4.340 -0.198 0.000 0.206 368 Q C 2.186 178.263 176.000 0.129 0.000 0.989 368 Q CA 2.242 58.114 55.803 0.115 0.000 0.853 368 Q CB -0.145 28.610 28.738 0.029 0.000 0.907 368 Q HN 0.493 nan 8.270 nan 0.000 0.418 369 E N -0.779 119.470 120.200 0.081 0.000 2.058 369 E HA -0.222 4.009 4.350 -0.198 0.000 0.194 369 E C 1.711 178.333 176.600 0.036 0.000 0.997 369 E CA 1.299 57.725 56.400 0.044 0.000 0.801 369 E CB -0.290 29.428 29.700 0.029 0.000 0.746 369 E HN 0.501 nan 8.360 nan 0.000 0.450 370 F N -0.056 119.852 119.950 -0.070 0.000 2.134 370 F HA -0.142 4.263 4.527 -0.203 0.000 0.299 370 F C 1.129 176.735 175.800 -0.323 0.000 1.097 370 F CA 1.230 59.107 58.000 -0.205 0.000 1.264 370 F CB -0.069 38.769 39.000 -0.270 0.000 1.001 370 F HN -0.042 nan 8.300 nan 0.000 0.479 371 F N 1.671 121.671 119.950 0.083 0.000 2.757 371 F HA 0.191 4.596 4.527 -0.203 0.000 0.292 371 F C 0.387 176.155 175.800 -0.054 0.000 1.204 371 F CA -0.115 57.888 58.000 0.004 0.000 1.417 371 F CB -1.449 37.609 39.000 0.097 0.000 1.001 371 F HN -0.004 nan 8.300 nan 0.000 0.508 372 N N 0.614 119.309 118.700 -0.008 0.000 2.705 372 N HA -0.226 4.395 4.740 -0.198 0.000 0.255 372 N C 1.129 176.651 175.510 0.020 0.000 1.008 372 N CA 0.451 53.490 53.050 -0.019 0.000 0.742 372 N CB -1.194 37.264 38.487 -0.048 0.000 0.906 372 N HN 0.654 nan 8.380 nan 0.000 0.541 373 G N -0.685 108.138 108.800 0.039 0.000 2.179 373 G HA2 -0.429 3.412 3.960 -0.198 0.000 0.260 373 G HA3 -0.429 3.412 3.960 -0.198 0.000 0.260 373 G C 0.147 175.068 174.900 0.036 0.000 0.977 373 G CA 0.537 45.655 45.100 0.029 0.000 0.641 373 G HN 0.675 nan 8.290 nan 0.000 0.533 374 K N 1.678 122.118 120.400 0.065 0.000 2.472 374 K HA 0.471 4.673 4.320 -0.198 0.000 0.280 374 K C 0.724 177.328 176.600 0.007 0.000 1.028 374 K CA 0.788 57.097 56.287 0.036 0.000 1.045 374 K CB 0.023 32.552 32.500 0.049 0.000 0.902 374 K HN 0.606 nan 8.250 nan 0.000 0.478 375 E N 5.306 125.496 120.200 -0.017 0.000 2.344 375 E HA 0.166 4.397 4.350 -0.198 0.000 0.270 375 E C -2.313 174.248 176.600 -0.066 0.000 1.021 375 E CA -1.703 54.678 56.400 -0.031 0.000 0.887 375 E CB -0.172 29.514 29.700 -0.023 0.000 0.997 375 E HN 0.548 nan 8.360 nan 0.000 0.429 376 P HA 0.380 nan 4.420 nan 0.000 0.280 376 P C -0.706 176.513 177.300 -0.136 0.000 1.272 376 P CA -0.745 62.279 63.100 -0.126 0.000 0.819 376 P CB 1.015 32.643 31.700 -0.119 0.000 1.122 377 C N 1.683 120.842 119.300 -0.235 0.000 2.289 377 C HA 0.271 4.612 4.460 -0.198 0.000 0.340 377 C C 1.548 176.359 174.990 -0.298 0.000 1.152 377 C CA -0.117 58.679 59.018 -0.369 0.000 1.650 377 C CB -1.641 25.621 27.740 -0.796 0.000 2.203 377 C HN 0.645 nan 8.230 nan 0.000 0.511 378 K N 1.707 122.093 120.400 -0.023 0.000 2.517 378 K HA 0.302 4.503 4.320 -0.198 0.000 0.210 378 K C 1.464 178.169 176.600 0.175 0.000 1.166 378 K CA 0.392 56.731 56.287 0.087 0.000 1.030 378 K CB -0.017 32.500 32.500 0.027 0.000 0.974 378 K HN 0.408 nan 8.250 nan 0.000 0.585 379 A N 2.126 125.080 122.820 0.223 0.000 1.927 379 A HA -0.036 4.165 4.320 -0.198 0.000 0.220 379 A C 1.125 178.735 177.584 0.043 0.000 1.185 379 A CA 0.882 52.995 52.037 0.127 0.000 0.639 379 A CB -0.664 18.410 19.000 0.123 0.000 0.820 379 A HN 0.360 nan 8.150 nan 0.000 0.451 380 I N 0.710 121.280 120.570 0.000 0.000 2.474 380 I HA 0.013 4.065 4.170 -0.198 0.000 0.287 380 I C 0.497 176.610 176.117 -0.007 0.000 1.048 380 I CA -0.574 60.630 61.300 -0.161 0.000 1.383 380 I CB 0.334 38.002 38.000 -0.554 0.000 1.412 380 I HN 0.228 nan 8.210 nan 0.000 0.531 381 N N 9.152 127.848 118.700 -0.007 0.000 2.236 381 N HA -0.061 4.560 4.740 -0.198 0.000 0.274 381 N C -1.468 174.068 175.510 0.044 0.000 1.339 381 N CA -0.757 52.306 53.050 0.022 0.000 0.845 381 N CB 0.939 39.437 38.487 0.018 0.000 1.091 381 N HN 0.368 nan 8.380 nan 0.000 0.489 382 P HA -0.079 nan 4.420 nan 0.000 0.222 382 P C 0.199 177.540 177.300 0.070 0.000 1.147 382 P CA 0.979 64.131 63.100 0.086 0.000 0.790 382 P CB 0.434 32.191 31.700 0.094 0.000 0.780 383 D N -0.131 120.291 120.400 0.038 0.000 2.347 383 D HA -0.024 4.497 4.640 -0.198 0.000 0.213 383 D C 1.415 177.731 176.300 0.028 0.000 0.985 383 D CA 0.730 54.740 54.000 0.017 0.000 0.879 383 D CB 0.192 40.970 40.800 -0.038 0.000 0.919 383 D HN 0.392 nan 8.370 nan 0.000 0.526 384 E N -0.216 120.010 120.200 0.044 0.000 2.514 384 E HA 0.221 4.452 4.350 -0.198 0.000 0.215 384 E C 1.808 178.469 176.600 0.102 0.000 0.946 384 E CA -0.039 56.400 56.400 0.064 0.000 1.038 384 E CB 0.622 30.360 29.700 0.064 0.000 1.069 384 E HN 0.032 nan 8.360 nan 0.000 0.503 385 A N 1.127 123.996 122.820 0.082 0.000 1.940 385 A HA -0.168 4.033 4.320 -0.198 0.000 0.219 385 A C 2.357 180.007 177.584 0.111 0.000 1.176 385 A CA 1.287 53.368 52.037 0.074 0.000 0.631 385 A CB -0.609 18.454 19.000 0.105 0.000 0.814 385 A HN 0.119 nan 8.150 nan 0.000 0.446 386 V N -0.399 119.568 119.914 0.089 0.000 2.358 386 V HA -0.211 3.790 4.120 -0.198 0.000 0.246 386 V C 3.033 179.168 176.094 0.069 0.000 1.047 386 V CA 1.890 64.228 62.300 0.062 0.000 1.035 386 V CB -1.146 30.695 31.823 0.030 0.000 0.658 386 V HN 0.617 nan 8.190 nan 0.000 0.452 387 A N -1.354 121.512 122.820 0.076 0.000 1.969 387 A HA -0.238 3.963 4.320 -0.198 0.000 0.218 387 A C 2.122 179.761 177.584 0.091 0.000 1.169 387 A CA 1.806 53.880 52.037 0.061 0.000 0.635 387 A CB -0.719 18.307 19.000 0.043 0.000 0.810 387 A HN 0.638 nan 8.150 nan 0.000 0.445 388 Y N 0.457 120.764 120.300 0.011 0.000 2.070 388 Y HA -0.141 4.291 4.550 -0.197 0.000 0.280 388 Y C 2.569 178.488 175.900 0.032 0.000 1.148 388 Y CA 1.754 59.869 58.100 0.026 0.000 1.125 388 Y CB -0.580 37.875 38.460 -0.008 0.000 0.975 388 Y HN 0.289 nan 8.280 nan 0.000 0.492 389 G N -0.560 108.420 108.800 0.301 0.000 2.422 389 G HA2 -0.270 3.571 3.960 -0.198 0.000 0.218 389 G HA3 -0.270 3.571 3.960 -0.198 0.000 0.218 389 G C 1.726 176.658 174.900 0.053 0.000 1.146 389 G CA 0.845 46.043 45.100 0.163 0.000 0.769 389 G HN 0.601 nan 8.290 nan 0.000 0.547 390 A N 1.129 123.970 122.820 0.034 0.000 1.933 390 A HA 0.284 4.485 4.320 -0.198 0.000 0.218 390 A C 2.792 180.377 177.584 0.001 0.000 1.175 390 A CA 2.163 54.199 52.037 -0.001 0.000 0.628 390 A CB -0.688 18.311 19.000 -0.002 0.000 0.814 390 A HN 0.741 nan 8.150 nan 0.000 0.444 391 A N -0.606 122.221 122.820 0.011 0.000 1.930 391 A HA 0.053 4.255 4.320 -0.198 0.000 0.217 391 A C 2.211 179.806 177.584 0.018 0.000 1.175 391 A CA 1.655 53.702 52.037 0.017 0.000 0.627 391 A CB -0.801 18.197 19.000 -0.003 0.000 0.815 391 A HN 0.356 nan 8.150 nan 0.000 0.443 392 V N -0.159 119.746 119.914 -0.015 0.000 2.295 392 V HA -0.282 3.719 4.120 -0.198 0.000 0.246 392 V C 2.742 178.751 176.094 -0.142 0.000 1.049 392 V CA 2.348 64.569 62.300 -0.131 0.000 1.024 392 V CB -0.783 30.986 31.823 -0.089 0.000 0.648 392 V HN 0.704 nan 8.190 nan 0.000 0.447 393 Q N 0.617 120.372 119.800 -0.075 0.000 2.124 393 Q HA -0.152 4.069 4.340 -0.198 0.000 0.202 393 Q C 2.087 178.052 176.000 -0.058 0.000 0.977 393 Q CA 2.222 57.983 55.803 -0.069 0.000 0.850 393 Q CB -0.587 28.115 28.738 -0.061 0.000 0.901 393 Q HN 0.600 nan 8.270 nan 0.000 0.429 394 A N 0.074 122.871 122.820 -0.038 0.000 1.930 394 A HA -0.006 4.195 4.320 -0.198 0.000 0.217 394 A C 2.266 179.837 177.584 -0.022 0.000 1.175 394 A CA 1.698 53.724 52.037 -0.019 0.000 0.627 394 A CB -1.066 17.936 19.000 0.003 0.000 0.815 394 A HN 0.518 nan 8.150 nan 0.000 0.443 395 A N -0.141 122.654 122.820 -0.042 0.000 1.930 395 A HA -0.029 4.172 4.320 -0.198 0.000 0.217 395 A C 2.089 179.613 177.584 -0.100 0.000 1.175 395 A CA 1.391 53.393 52.037 -0.058 0.000 0.627 395 A CB -0.546 18.372 19.000 -0.136 0.000 0.815 395 A HN 0.487 nan 8.150 nan 0.000 0.443 396 I N -0.406 120.084 120.570 -0.133 0.000 2.226 396 I HA -0.237 3.814 4.170 -0.198 0.000 0.245 396 I C 2.031 178.113 176.117 -0.058 0.000 1.100 396 I CA 1.166 62.401 61.300 -0.108 0.000 1.374 396 I CB -0.203 37.731 38.000 -0.110 0.000 1.057 396 I HN 0.265 nan 8.210 nan 0.000 0.413 397 L N -0.139 121.058 121.223 -0.043 0.000 2.492 397 L HA -0.023 4.198 4.340 -0.198 0.000 0.223 397 L C 1.034 177.895 176.870 -0.015 0.000 1.132 397 L CA 0.020 54.845 54.840 -0.024 0.000 0.850 397 L CB -0.624 41.423 42.059 -0.020 0.000 0.966 397 L HN 0.257 nan 8.230 nan 0.000 0.454 398 N N 0.000 118.692 118.700 -0.013 0.000 1.763 398 N HA 0.000 4.621 4.740 -0.198 0.000 0.220 398 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 398 N CB 0.000 38.494 38.487 0.011 0.000 1.341 398 N HN 0.000 nan 8.380 nan 0.000 0.667