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 3kvg_1_B DATA FIRST_RESID 19 DATA SEQUENCE GPAIGIDLGT TYSCVGVWRN DTVDIVPNDQ GNRTTPSYVA FTETERLIGD DATA SEQUENCE AAKNQVARNP ENTVFDAKRL IGRKFDDQAV QSDMTHWPFK VVRGPKDKPI DATA SEQUENCE ISVNYLGEKK EFHAEEISAM VLQKMKEISE AYLGRQIKNA VVTVPAYFND DATA SEQUENCE SQRQATKDAG AIAGLNVMRI INEPTAAAIA YGLDKKGTGE RNVLIFDLGG DATA SEQUENCE GTFDVSLLTI EDGIFEVKAT AGDTHLGGED FDNRLVEFCV QDFKRKNRGM DATA SEQUENCE DLTTNARALR RLRTQCERAK RTLSSSTQAT IELDSLYEGI DYSVAISRAR DATA SEQUENCE FEELCADYFR ATLAPVEKVL KDAGMDKRSV HDVVLVGGST RIPKVQALIQ DATA SEQUENCE EFFNGKEPCK AINPDEAVAY GAAVQAAILN GE 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 19 G HA2 0.000 nan 3.960 nan 0.000 0.244 19 G HA3 0.000 3.984 3.960 0.039 0.000 0.244 19 G C 0.000 174.920 174.900 0.033 0.000 0.946 19 G CA 0.000 45.114 45.100 0.024 0.000 0.502 20 P HA 0.568 nan 4.420 nan 0.000 0.277 20 P C -0.479 176.850 177.300 0.049 0.000 1.240 20 P CA -0.092 63.042 63.100 0.057 0.000 0.798 20 P CB 1.554 33.292 31.700 0.062 0.000 0.979 21 A N 2.797 125.651 122.820 0.057 0.000 2.324 21 A HA 0.754 5.098 4.320 0.039 0.000 0.330 21 A C 0.148 177.760 177.584 0.046 0.000 1.165 21 A CA -0.870 51.191 52.037 0.039 0.000 0.813 21 A CB 0.313 19.325 19.000 0.021 0.000 1.197 21 A HN 0.634 nan 8.150 nan 0.000 0.484 22 I N -0.777 119.810 120.570 0.030 0.000 2.797 22 I HA 0.899 5.093 4.170 0.039 0.000 0.307 22 I C 0.185 176.308 176.117 0.009 0.000 1.033 22 I CA -1.035 60.280 61.300 0.024 0.000 1.071 22 I CB 2.389 40.402 38.000 0.021 0.000 1.255 22 I HN 0.579 nan 8.210 nan 0.000 0.445 23 G N 5.103 113.905 108.800 0.003 0.000 2.487 23 G HA2 0.695 4.679 3.960 0.039 0.000 0.314 23 G HA3 0.695 4.679 3.960 0.039 0.000 0.314 23 G C -0.970 173.926 174.900 -0.007 0.000 1.267 23 G CA -0.603 44.494 45.100 -0.005 0.000 0.937 23 G HN 0.584 nan 8.290 nan 0.000 0.481 24 I N 1.912 122.476 120.570 -0.010 0.000 2.389 24 I HA 0.215 4.409 4.170 0.039 0.000 0.288 24 I C -0.979 175.130 176.117 -0.013 0.000 0.999 24 I CA -0.824 60.471 61.300 -0.009 0.000 1.129 24 I CB 2.333 40.328 38.000 -0.007 0.000 1.288 24 I HN 0.348 nan 8.210 nan 0.000 0.444 25 D N 7.086 127.482 120.400 -0.007 0.000 2.411 25 D HA 0.188 4.852 4.640 0.039 0.000 0.225 25 D C -0.786 175.512 176.300 -0.003 0.000 1.156 25 D CA -0.396 53.597 54.000 -0.011 0.000 0.874 25 D CB 1.090 41.893 40.800 0.004 0.000 1.034 25 D HN 0.273 nan 8.370 nan 0.000 0.502 26 L N 5.010 126.223 121.223 -0.017 0.000 2.358 26 L HA 0.531 4.894 4.340 0.039 0.000 0.274 26 L C 0.501 177.366 176.870 -0.007 0.000 1.136 26 L CA -0.230 54.606 54.840 -0.007 0.000 0.970 26 L CB 0.347 42.403 42.059 -0.007 0.000 1.314 26 L HN 0.396 nan 8.230 nan 0.000 0.427 27 G N 1.912 110.725 108.800 0.021 0.000 2.537 27 G HA2 0.310 4.294 3.960 0.039 0.000 0.273 27 G HA3 0.310 4.294 3.960 0.039 0.000 0.273 27 G C 0.611 175.540 174.900 0.048 0.000 1.189 27 G CA 0.112 45.235 45.100 0.039 0.000 0.881 27 G HN 0.571 nan 8.290 nan 0.000 0.535 28 T N -0.178 114.416 114.554 0.066 0.000 2.777 28 T HA -0.139 4.235 4.350 0.039 0.000 0.266 28 T C 2.579 177.329 174.700 0.082 0.000 1.040 28 T CA 2.222 64.374 62.100 0.086 0.000 1.141 28 T CB -0.232 68.703 68.868 0.112 0.000 0.868 28 T HN 0.729 nan 8.240 nan 0.000 0.444 29 T N -1.988 112.627 114.554 0.103 0.000 3.038 29 T HA 0.247 4.621 4.350 0.039 0.000 0.244 29 T C 0.099 174.703 174.700 -0.159 0.000 1.016 29 T CA -0.269 61.861 62.100 0.050 0.000 1.098 29 T CB -0.032 68.936 68.868 0.167 0.000 0.954 29 T HN 0.312 nan 8.240 nan 0.000 0.469 30 Y N 1.031 121.372 120.300 0.069 0.000 2.477 30 Y HA 0.690 5.262 4.550 0.037 0.000 0.347 30 Y C -0.232 175.683 175.900 0.026 0.000 0.981 30 Y CA -1.068 57.060 58.100 0.048 0.000 1.033 30 Y CB 2.596 41.076 38.460 0.034 0.000 1.245 30 Y HN 0.030 nan 8.280 nan 0.000 0.455 31 S N 1.443 117.233 115.700 0.150 0.000 2.537 31 S HA 0.674 5.168 4.470 0.039 0.000 0.301 31 S C -1.279 173.367 174.600 0.077 0.000 1.092 31 S CA -0.626 57.623 58.200 0.081 0.000 1.048 31 S CB 1.649 64.869 63.200 0.034 0.000 1.053 31 S HN 0.729 nan 8.310 nan 0.000 0.501 32 C N 2.882 122.207 119.300 0.042 0.000 2.686 32 C HA 0.762 5.246 4.460 0.039 0.000 0.318 32 C C -1.324 173.667 174.990 0.001 0.000 1.160 32 C CA -0.282 58.748 59.018 0.021 0.000 1.396 32 C CB 0.232 27.988 27.740 0.027 0.000 1.924 32 C HN 0.686 nan 8.230 nan 0.000 0.471 33 V N 4.730 124.631 119.914 -0.022 0.000 2.495 33 V HA 0.865 5.009 4.120 0.039 0.000 0.298 33 V C 0.704 176.767 176.094 -0.052 0.000 1.031 33 V CA -0.035 62.246 62.300 -0.032 0.000 0.871 33 V CB 1.488 33.288 31.823 -0.037 0.000 0.988 33 V HN 1.157 nan 8.190 nan 0.000 0.432 34 G N 1.621 110.399 108.800 -0.036 0.000 2.453 34 G HA2 0.665 4.648 3.960 0.039 0.000 0.323 34 G HA3 0.665 4.648 3.960 0.039 0.000 0.323 34 G C -1.540 173.341 174.900 -0.033 0.000 1.198 34 G CA -0.826 44.242 45.100 -0.052 0.000 0.959 34 G HN 0.809 nan 8.290 nan 0.000 0.482 35 V N 2.167 122.060 119.914 -0.034 0.000 2.567 35 V HA 0.568 4.711 4.120 0.039 0.000 0.298 35 V C -1.620 174.495 176.094 0.034 0.000 1.047 35 V CA -1.029 61.289 62.300 0.030 0.000 0.880 35 V CB 1.350 33.212 31.823 0.065 0.000 1.009 35 V HN 0.831 nan 8.190 nan 0.000 0.429 36 W N 8.054 129.291 121.300 -0.104 0.000 2.287 36 W HA 0.673 5.357 4.660 0.039 0.000 0.313 36 W C 0.130 176.613 176.519 -0.061 0.000 1.267 36 W CA -0.219 57.057 57.345 -0.116 0.000 1.201 36 W CB 0.599 29.993 29.460 -0.110 0.000 1.196 36 W HN 0.524 nan 8.180 nan 0.000 0.536 37 R N 5.086 125.167 120.500 -0.699 0.000 2.522 37 R HA 0.064 4.428 4.340 0.039 0.000 0.283 37 R C -0.517 175.188 176.300 -0.992 0.000 1.074 37 R CA -1.072 54.633 56.100 -0.660 0.000 0.925 37 R CB 1.478 31.614 30.300 -0.274 0.000 1.205 37 R HN 0.642 nan 8.270 nan 0.000 0.436 38 N N 2.201 120.311 118.700 -0.983 0.000 2.688 38 N HA -0.240 4.523 4.740 0.039 0.000 0.258 38 N C -0.632 174.508 175.510 -0.615 0.000 1.016 38 N CA 1.679 54.362 53.050 -0.612 0.000 0.747 38 N CB -0.740 37.566 38.487 -0.303 0.000 0.895 38 N HN 0.914 nan 8.380 nan 0.000 0.543 39 D N -2.294 117.567 120.400 -0.900 0.000 3.077 39 D HA -0.170 4.494 4.640 0.039 0.000 0.212 39 D C -0.368 175.763 176.300 -0.282 0.000 1.125 39 D CA 1.993 55.843 54.000 -0.249 0.000 0.970 39 D CB -1.245 39.548 40.800 -0.011 0.000 1.110 39 D HN 0.951 nan 8.370 nan 0.000 0.419 40 T N -4.075 110.101 114.554 -0.629 0.000 2.883 40 T HA 0.716 5.089 4.350 0.039 0.000 0.301 40 T C -0.417 174.013 174.700 -0.450 0.000 1.158 40 T CA -0.747 61.140 62.100 -0.354 0.000 1.007 40 T CB 2.301 71.043 68.868 -0.209 0.000 1.186 40 T HN -0.050 nan 8.240 nan 0.000 0.499 41 V N 1.894 121.608 119.914 -0.335 0.000 2.459 41 V HA 0.534 4.678 4.120 0.039 0.000 0.295 41 V C -0.824 175.131 176.094 -0.232 0.000 1.029 41 V CA -0.688 61.367 62.300 -0.408 0.000 0.874 41 V CB 1.607 32.829 31.823 -1.001 0.000 0.985 41 V HN 0.950 nan 8.190 nan 0.000 0.438 42 D N 3.776 124.089 120.400 -0.145 0.000 2.192 42 D HA 0.499 5.162 4.640 0.039 0.000 0.246 42 D C -0.465 175.764 176.300 -0.120 0.000 1.042 42 D CA -0.320 53.641 54.000 -0.065 0.000 0.847 42 D CB 1.744 42.594 40.800 0.084 0.000 1.186 42 D HN 0.161 nan 8.370 nan 0.000 0.461 43 I N 2.357 122.852 120.570 -0.125 0.000 2.315 43 I HA 0.148 4.342 4.170 0.039 0.000 0.291 43 I C 0.175 176.108 176.117 -0.307 0.000 1.006 43 I CA -0.730 60.483 61.300 -0.146 0.000 1.265 43 I CB 1.050 39.015 38.000 -0.058 0.000 1.387 43 I HN 0.062 nan 8.210 nan 0.000 0.475 44 V N 9.660 129.361 119.914 -0.356 0.000 2.479 44 V HA 0.126 4.270 4.120 0.039 0.000 0.281 44 V C -1.755 174.144 176.094 -0.325 0.000 1.031 44 V CA -1.052 60.925 62.300 -0.538 0.000 1.038 44 V CB 0.347 31.946 31.823 -0.373 0.000 0.981 44 V HN 0.613 nan 8.190 nan 0.000 0.478 45 P HA 0.210 nan 4.420 nan 0.000 0.275 45 P C -0.568 176.689 177.300 -0.072 0.000 1.228 45 P CA -0.416 62.606 63.100 -0.130 0.000 0.786 45 P CB 0.898 32.560 31.700 -0.065 0.000 0.927 46 N N 1.229 119.908 118.700 -0.034 0.000 2.452 46 N HA 0.031 4.795 4.740 0.039 0.000 0.296 46 N C 0.625 176.136 175.510 0.002 0.000 1.304 46 N CA -0.071 52.971 53.050 -0.014 0.000 0.956 46 N CB -0.753 37.730 38.487 -0.007 0.000 1.106 46 N HN 0.221 nan 8.380 nan 0.000 0.555 47 D N -0.792 119.610 120.400 0.003 0.000 2.144 47 D HA -0.149 4.514 4.640 0.039 0.000 0.199 47 D C 1.346 177.650 176.300 0.006 0.000 0.984 47 D CA 1.270 55.275 54.000 0.007 0.000 0.834 47 D CB -0.127 40.673 40.800 0.002 0.000 0.955 47 D HN 0.547 nan 8.370 nan 0.000 0.465 48 Q N -0.228 119.573 119.800 0.002 0.000 2.435 48 Q HA 0.114 4.478 4.340 0.039 0.000 0.207 48 Q C 1.483 177.485 176.000 0.004 0.000 0.956 48 Q CA 0.862 56.666 55.803 0.002 0.000 0.917 48 Q CB 0.511 29.248 28.738 -0.001 0.000 0.997 48 Q HN 0.426 nan 8.270 nan 0.000 0.497 49 G N 1.555 110.357 108.800 0.004 0.000 2.157 49 G HA2 -0.190 3.794 3.960 0.039 0.000 0.239 49 G HA3 -0.190 3.794 3.960 0.039 0.000 0.239 49 G C -0.114 174.782 174.900 -0.007 0.000 0.982 49 G CA -0.171 44.931 45.100 0.003 0.000 0.650 49 G HN 0.246 nan 8.290 nan 0.000 0.527 50 N N 0.012 118.708 118.700 -0.007 0.000 2.514 50 N HA 0.406 5.170 4.740 0.039 0.000 0.277 50 N C 1.385 176.884 175.510 -0.018 0.000 1.126 50 N CA -0.302 52.744 53.050 -0.008 0.000 0.978 50 N CB 0.925 39.418 38.487 0.010 0.000 1.106 50 N HN 0.344 nan 8.380 nan 0.000 0.461 51 R N -0.332 120.151 120.500 -0.027 0.000 2.236 51 R HA -0.004 4.360 4.340 0.039 0.000 0.208 51 R C 0.523 176.812 176.300 -0.017 0.000 1.036 51 R CA 0.692 56.768 56.100 -0.040 0.000 1.001 51 R CB 0.059 30.333 30.300 -0.044 0.000 0.896 51 R HN 0.643 nan 8.270 nan 0.000 0.464 52 T N -2.425 112.137 114.554 0.012 0.000 2.893 52 T HA 0.464 4.838 4.350 0.039 0.000 0.291 52 T C -0.315 174.487 174.700 0.169 0.000 1.028 52 T CA -0.781 61.367 62.100 0.080 0.000 0.995 52 T CB 2.659 71.549 68.868 0.037 0.000 1.051 52 T HN -0.232 nan 8.240 nan 0.000 0.470 53 T N 4.138 118.812 114.554 0.200 0.000 2.824 53 T HA 0.558 4.932 4.350 0.039 0.000 0.282 53 T C -2.816 171.928 174.700 0.073 0.000 0.993 53 T CA -1.287 60.892 62.100 0.132 0.000 0.967 53 T CB 1.539 70.433 68.868 0.043 0.000 0.960 53 T HN 0.450 nan 8.240 nan 0.000 0.441 54 P HA 0.113 nan 4.420 nan 0.000 0.264 54 P C -0.240 177.003 177.300 -0.096 0.000 1.193 54 P CA -0.095 62.773 63.100 -0.387 0.000 0.763 54 P CB 0.277 31.746 31.700 -0.386 0.000 0.810 55 S N 2.530 118.193 115.700 -0.061 0.000 4.069 55 S HA 0.170 4.663 4.470 0.039 0.000 0.192 55 S C -0.409 174.184 174.600 -0.012 0.000 1.441 55 S CA 0.161 58.348 58.200 -0.022 0.000 0.994 55 S CB -1.265 61.912 63.200 -0.038 0.000 1.456 55 S HN 0.324 nan 8.310 nan 0.000 0.458 56 Y N 0.510 120.716 120.300 -0.157 0.000 2.446 56 Y HA 0.587 5.164 4.550 0.044 0.000 0.345 56 Y C 0.035 175.810 175.900 -0.207 0.000 0.984 56 Y CA -1.113 56.899 58.100 -0.147 0.000 1.058 56 Y CB 1.714 40.086 38.460 -0.146 0.000 1.220 56 Y HN 0.191 nan 8.280 nan 0.000 0.455 57 V N 0.118 119.940 119.914 -0.154 0.000 2.925 57 V HA 1.049 5.192 4.120 0.039 0.000 0.311 57 V C -1.216 174.615 176.094 -0.440 0.000 1.104 57 V CA -0.923 61.159 62.300 -0.363 0.000 0.954 57 V CB 1.504 33.026 31.823 -0.501 0.000 1.022 57 V HN 0.983 nan 8.190 nan 0.000 0.427 58 A N 3.414 125.844 122.820 -0.649 0.000 2.515 58 A HA 0.952 5.296 4.320 0.039 0.000 0.298 58 A C -1.492 175.579 177.584 -0.855 0.000 1.059 58 A CA -0.507 51.214 52.037 -0.528 0.000 0.698 58 A CB 1.602 20.486 19.000 -0.192 0.000 1.289 58 A HN 0.979 nan 8.150 nan 0.000 0.404 59 F N 1.001 120.879 119.950 -0.120 0.000 2.507 59 F HA 0.685 5.236 4.527 0.041 0.000 0.325 59 F C 0.927 176.775 175.800 0.080 0.000 1.116 59 F CA -0.137 57.803 58.000 -0.101 0.000 0.930 59 F CB 2.676 41.565 39.000 -0.185 0.000 1.146 59 F HN 0.723 nan 8.300 nan 0.000 0.447 60 T N -1.981 112.761 114.554 0.314 0.000 2.773 60 T HA 0.390 4.763 4.350 0.039 0.000 0.278 60 T C 0.590 175.448 174.700 0.264 0.000 1.011 60 T CA -0.678 61.560 62.100 0.231 0.000 1.014 60 T CB 1.481 70.429 68.868 0.134 0.000 1.293 60 T HN 0.584 nan 8.240 nan 0.000 0.554 61 E N -0.007 120.288 120.200 0.158 0.000 2.347 61 E HA 0.025 4.398 4.350 0.039 0.000 0.196 61 E C 1.518 178.164 176.600 0.077 0.000 1.008 61 E CA 1.335 57.799 56.400 0.107 0.000 0.852 61 E CB -0.019 29.724 29.700 0.071 0.000 0.783 61 E HN 0.842 nan 8.360 nan 0.000 0.505 62 T N -2.878 111.736 114.554 0.099 0.000 2.969 62 T HA 0.100 4.474 4.350 0.039 0.000 0.258 62 T C 0.287 175.049 174.700 0.104 0.000 0.962 62 T CA -0.378 61.764 62.100 0.070 0.000 0.903 62 T CB 0.244 69.143 68.868 0.051 0.000 1.177 62 T HN 0.214 nan 8.240 nan 0.000 0.511 63 E N 0.686 120.998 120.200 0.186 0.000 2.447 63 E HA 0.541 4.914 4.350 0.039 0.000 0.279 63 E C -1.430 175.340 176.600 0.284 0.000 1.053 63 E CA -1.353 55.174 56.400 0.212 0.000 0.840 63 E CB 1.262 31.020 29.700 0.096 0.000 1.409 63 E HN 0.147 nan 8.360 nan 0.000 0.461 64 R N 1.692 122.284 120.500 0.153 0.000 2.562 64 R HA 0.575 4.939 4.340 0.039 0.000 0.298 64 R C -1.614 174.572 176.300 -0.189 0.000 0.961 64 R CA -0.769 55.235 56.100 -0.161 0.000 0.881 64 R CB 0.686 30.805 30.300 -0.302 0.000 1.159 64 R HN 0.616 nan 8.270 nan 0.000 0.450 65 L N 3.749 124.790 121.223 -0.302 0.000 2.346 65 L HA 0.592 4.956 4.340 0.039 0.000 0.274 65 L C -0.226 176.497 176.870 -0.244 0.000 1.007 65 L CA -1.102 53.615 54.840 -0.204 0.000 0.818 65 L CB 1.933 43.903 42.059 -0.148 0.000 1.284 65 L HN 0.443 nan 8.230 nan 0.000 0.424 66 I N 0.947 121.421 120.570 -0.160 0.000 2.608 66 I HA 0.684 4.878 4.170 0.039 0.000 0.295 66 I C 0.784 176.848 176.117 -0.089 0.000 1.049 66 I CA -0.318 60.900 61.300 -0.138 0.000 1.063 66 I CB 1.013 38.942 38.000 -0.119 0.000 1.248 66 I HN 0.816 nan 8.210 nan 0.000 0.424 67 G N 5.473 114.234 108.800 -0.064 0.000 2.556 67 G HA2 -0.270 3.713 3.960 0.039 0.000 0.283 67 G HA3 -0.270 3.713 3.960 0.039 0.000 0.283 67 G C 0.652 175.490 174.900 -0.103 0.000 1.177 67 G CA 0.545 45.609 45.100 -0.060 0.000 0.978 67 G HN 0.586 nan 8.290 nan 0.000 0.554 68 D N 0.869 121.214 120.400 -0.092 0.000 2.123 68 D HA -0.050 4.614 4.640 0.039 0.000 0.196 68 D C 2.844 179.079 176.300 -0.109 0.000 0.992 68 D CA 2.178 56.114 54.000 -0.107 0.000 0.833 68 D CB -0.571 40.195 40.800 -0.057 0.000 0.954 68 D HN 0.741 nan 8.370 nan 0.000 0.455 69 A N 1.210 123.981 122.820 -0.082 0.000 1.933 69 A HA -0.066 4.278 4.320 0.039 0.000 0.218 69 A C 2.330 179.862 177.584 -0.087 0.000 1.175 69 A CA 2.150 54.143 52.037 -0.073 0.000 0.628 69 A CB -0.500 18.464 19.000 -0.060 0.000 0.814 69 A HN 0.262 nan 8.150 nan 0.000 0.444 70 A N -0.451 122.309 122.820 -0.100 0.000 1.872 70 A HA -0.095 4.249 4.320 0.039 0.000 0.214 70 A C 2.139 179.666 177.584 -0.095 0.000 1.187 70 A CA 1.771 53.758 52.037 -0.083 0.000 0.614 70 A CB -0.439 18.524 19.000 -0.063 0.000 0.826 70 A HN 0.488 nan 8.150 nan 0.000 0.442 71 K N -0.330 119.915 120.400 -0.258 0.000 2.147 71 K HA -0.205 4.138 4.320 0.039 0.000 0.205 71 K C 1.856 178.280 176.600 -0.292 0.000 1.049 71 K CA 1.540 57.496 56.287 -0.551 0.000 0.936 71 K CB -0.222 31.743 32.500 -0.892 0.000 0.722 71 K HN 0.479 nan 8.250 nan 0.000 0.446 72 N N 0.959 119.551 118.700 -0.181 0.000 2.289 72 N HA -0.194 4.570 4.740 0.039 0.000 0.184 72 N C 1.045 176.514 175.510 -0.069 0.000 1.016 72 N CA 1.496 54.481 53.050 -0.109 0.000 0.872 72 N CB 0.137 38.576 38.487 -0.079 0.000 0.973 72 N HN 0.295 nan 8.380 nan 0.000 0.433 73 Q N -1.224 118.542 119.800 -0.056 0.000 2.159 73 Q HA 0.260 4.624 4.340 0.039 0.000 0.217 73 Q C 1.288 177.293 176.000 0.008 0.000 0.818 73 Q CA -0.108 55.684 55.803 -0.018 0.000 1.008 73 Q CB -0.325 28.407 28.738 -0.009 0.000 1.148 73 Q HN 0.062 nan 8.270 nan 0.000 0.491 74 V N 0.682 120.597 119.914 0.001 0.000 2.324 74 V HA -0.308 3.836 4.120 0.039 0.000 0.250 74 V C 2.113 178.247 176.094 0.067 0.000 1.060 74 V CA 2.426 64.762 62.300 0.059 0.000 1.042 74 V CB -0.643 31.216 31.823 0.060 0.000 0.650 74 V HN 0.594 nan 8.190 nan 0.000 0.450 75 A N 1.096 123.936 122.820 0.033 0.000 1.933 75 A HA -0.216 4.127 4.320 0.039 0.000 0.218 75 A C 2.240 179.853 177.584 0.047 0.000 1.175 75 A CA 1.841 53.901 52.037 0.038 0.000 0.628 75 A CB -0.543 18.467 19.000 0.017 0.000 0.814 75 A HN 0.793 nan 8.150 nan 0.000 0.444 76 R N -1.440 119.086 120.500 0.042 0.000 2.276 76 R HA 0.093 4.456 4.340 0.039 0.000 0.196 76 R C 0.230 176.568 176.300 0.062 0.000 0.961 76 R CA 1.161 57.289 56.100 0.046 0.000 1.024 76 R CB -0.221 30.100 30.300 0.034 0.000 0.940 76 R HN 0.344 nan 8.270 nan 0.000 0.480 77 N N 0.686 119.432 118.700 0.077 0.000 2.673 77 N HA 0.187 4.951 4.740 0.039 0.000 0.265 77 N C -2.207 173.384 175.510 0.135 0.000 1.709 77 N CA -1.959 51.150 53.050 0.099 0.000 0.792 77 N CB 1.417 39.958 38.487 0.089 0.000 1.286 77 N HN -0.097 nan 8.380 nan 0.000 0.506 78 P HA -0.095 nan 4.420 nan 0.000 0.217 78 P C 0.629 178.075 177.300 0.243 0.000 1.151 78 P CA 1.157 64.376 63.100 0.199 0.000 0.828 78 P CB 0.564 32.367 31.700 0.171 0.000 0.788 79 E N -0.317 120.003 120.200 0.199 0.000 2.204 79 E HA -0.076 4.298 4.350 0.039 0.000 0.194 79 E C 1.051 177.794 176.600 0.238 0.000 0.989 79 E CA 0.690 57.216 56.400 0.210 0.000 0.824 79 E CB -0.256 29.537 29.700 0.154 0.000 0.756 79 E HN 0.344 nan 8.360 nan 0.000 0.477 80 N N 0.240 119.071 118.700 0.219 0.000 2.204 80 N HA 0.035 4.798 4.740 0.039 0.000 0.219 80 N C -0.646 174.995 175.510 0.219 0.000 1.151 80 N CA 0.236 53.431 53.050 0.242 0.000 0.867 80 N CB 1.385 40.021 38.487 0.248 0.000 1.043 80 N HN -0.110 nan 8.380 nan 0.000 0.516 81 T N 1.412 116.079 114.554 0.187 0.000 2.770 81 T HA 0.374 4.747 4.350 0.039 0.000 0.297 81 T C 0.241 174.985 174.700 0.073 0.000 0.997 81 T CA -0.347 61.839 62.100 0.142 0.000 0.949 81 T CB 1.893 70.896 68.868 0.226 0.000 0.941 81 T HN -0.248 nan 8.240 nan 0.000 0.457 82 V N 5.723 125.496 119.914 -0.236 0.000 2.472 82 V HA 0.795 4.939 4.120 0.039 0.000 0.290 82 V C -0.321 175.393 176.094 -0.634 0.000 1.037 82 V CA -0.797 61.018 62.300 -0.809 0.000 0.908 82 V CB 0.547 31.875 31.823 -0.824 0.000 0.985 82 V HN 0.877 nan 8.190 nan 0.000 0.454 83 F N 0.169 119.581 119.950 -0.897 0.000 2.745 83 F HA 0.699 5.253 4.527 0.044 0.000 0.316 83 F C -0.007 175.463 175.800 -0.551 0.000 1.155 83 F CA -1.246 56.253 58.000 -0.836 0.000 0.937 83 F CB 1.104 39.334 39.000 -1.285 0.000 1.361 83 F HN 0.408 nan 8.300 nan 0.000 0.472 84 D N -0.084 120.196 120.400 -0.200 0.000 2.911 84 D HA -0.209 4.454 4.640 0.039 0.000 0.227 84 D C 1.324 177.505 176.300 -0.199 0.000 1.164 84 D CA 1.036 54.989 54.000 -0.078 0.000 0.782 84 D CB -1.200 39.690 40.800 0.150 0.000 1.094 84 D HN 0.921 nan 8.370 nan 0.000 0.425 85 A N 0.017 122.679 122.820 -0.263 0.000 2.070 85 A HA -0.212 4.132 4.320 0.039 0.000 0.220 85 A C 2.089 179.656 177.584 -0.028 0.000 1.159 85 A CA 1.946 53.863 52.037 -0.201 0.000 0.656 85 A CB -0.227 18.650 19.000 -0.205 0.000 0.800 85 A HN 0.327 nan 8.150 nan 0.000 0.453 86 K N -0.232 120.192 120.400 0.040 0.000 2.209 86 K HA -0.094 4.250 4.320 0.039 0.000 0.204 86 K C 1.956 178.688 176.600 0.220 0.000 1.048 86 K CA 1.085 57.466 56.287 0.156 0.000 0.940 86 K CB -0.110 32.487 32.500 0.161 0.000 0.729 86 K HN 0.478 nan 8.250 nan 0.000 0.451 87 R N -0.154 120.478 120.500 0.220 0.000 2.276 87 R HA 0.020 4.384 4.340 0.039 0.000 0.203 87 R C 1.831 178.287 176.300 0.260 0.000 1.017 87 R CA 0.513 56.785 56.100 0.287 0.000 1.010 87 R CB 0.141 30.711 30.300 0.450 0.000 0.900 87 R HN 0.232 nan 8.270 nan 0.000 0.469 88 L N -0.051 121.289 121.223 0.193 0.000 2.500 88 L HA 0.235 4.599 4.340 0.039 0.000 0.219 88 L C 0.902 177.807 176.870 0.059 0.000 1.057 88 L CA -0.315 54.620 54.840 0.158 0.000 0.854 88 L CB 0.455 42.602 42.059 0.147 0.000 1.078 88 L HN 0.089 nan 8.230 nan 0.000 0.480 89 I N 1.197 121.782 120.570 0.024 0.000 2.919 89 I HA -0.102 4.092 4.170 0.039 0.000 0.299 89 I C 1.358 177.408 176.117 -0.112 0.000 1.221 89 I CA 1.322 62.610 61.300 -0.020 0.000 1.424 89 I CB 0.411 38.423 38.000 0.020 0.000 1.358 89 I HN 0.463 nan 8.210 nan 0.000 0.551 90 G N 5.712 114.459 108.800 -0.088 0.000 2.175 90 G HA2 -0.313 3.670 3.960 0.039 0.000 0.265 90 G HA3 -0.313 3.670 3.960 0.039 0.000 0.265 90 G C 0.488 175.326 174.900 -0.103 0.000 0.979 90 G CA 0.255 45.286 45.100 -0.114 0.000 0.663 90 G HN 0.647 nan 8.290 nan 0.000 0.533 91 R N -0.242 120.218 120.500 -0.067 0.000 2.607 91 R HA 0.616 4.979 4.340 0.039 0.000 0.261 91 R C 0.278 176.585 176.300 0.011 0.000 1.051 91 R CA -0.708 55.372 56.100 -0.035 0.000 1.110 91 R CB 0.902 31.192 30.300 -0.017 0.000 1.158 91 R HN 0.146 nan 8.270 nan 0.000 0.543 92 K N 0.927 121.339 120.400 0.021 0.000 2.110 92 K HA 0.105 4.449 4.320 0.039 0.000 0.263 92 K C 0.617 177.274 176.600 0.096 0.000 0.975 92 K CA -0.316 56.007 56.287 0.061 0.000 0.895 92 K CB 0.843 33.368 32.500 0.042 0.000 1.060 92 K HN 0.409 nan 8.250 nan 0.000 0.448 93 F N 2.413 122.374 119.950 0.019 0.000 2.120 93 F HA -0.241 4.309 4.527 0.039 0.000 0.300 93 F C 1.279 177.087 175.800 0.013 0.000 1.095 93 F CA 1.861 59.878 58.000 0.029 0.000 1.249 93 F CB 0.235 39.254 39.000 0.032 0.000 0.995 93 F HN 0.618 nan 8.300 nan 0.000 0.480 94 D N 0.293 120.707 120.400 0.022 0.000 2.349 94 D HA -0.053 4.611 4.640 0.039 0.000 0.224 94 D C -0.142 176.099 176.300 -0.098 0.000 1.029 94 D CA 0.350 54.308 54.000 -0.070 0.000 0.879 94 D CB -0.382 40.449 40.800 0.051 0.000 0.906 94 D HN 0.303 nan 8.370 nan 0.000 0.528 95 D N 0.706 121.051 120.400 -0.091 0.000 2.455 95 D HA 0.018 4.682 4.640 0.039 0.000 0.241 95 D C 1.636 177.866 176.300 -0.116 0.000 1.138 95 D CA 0.210 54.164 54.000 -0.076 0.000 0.877 95 D CB 0.730 41.499 40.800 -0.051 0.000 1.187 95 D HN 0.154 nan 8.370 nan 0.000 0.451 96 Q N 2.371 122.115 119.800 -0.092 0.000 2.096 96 Q HA -0.173 4.190 4.340 0.039 0.000 0.204 96 Q C 2.127 178.055 176.000 -0.120 0.000 0.982 96 Q CA 2.314 58.054 55.803 -0.106 0.000 0.850 96 Q CB -0.819 27.874 28.738 -0.075 0.000 0.901 96 Q HN 0.655 nan 8.270 nan 0.000 0.422 97 A N -0.038 122.733 122.820 -0.083 0.000 1.908 97 A HA -0.030 4.313 4.320 0.039 0.000 0.218 97 A C 2.595 180.113 177.584 -0.110 0.000 1.181 97 A CA 1.865 53.867 52.037 -0.059 0.000 0.627 97 A CB -0.638 18.360 19.000 -0.003 0.000 0.818 97 A HN 0.586 nan 8.150 nan 0.000 0.445 98 V N -0.080 119.762 119.914 -0.121 0.000 2.261 98 V HA -0.259 3.885 4.120 0.039 0.000 0.246 98 V C 2.756 178.671 176.094 -0.298 0.000 1.047 98 V CA 2.055 64.262 62.300 -0.155 0.000 1.015 98 V CB -0.770 30.986 31.823 -0.112 0.000 0.642 98 V HN 0.540 nan 8.190 nan 0.000 0.446 99 Q N -0.340 119.267 119.800 -0.321 0.000 2.135 99 Q HA -0.195 4.169 4.340 0.039 0.000 0.204 99 Q C 2.569 178.359 176.000 -0.350 0.000 0.981 99 Q CA 2.116 57.709 55.803 -0.351 0.000 0.856 99 Q CB -0.782 27.778 28.738 -0.295 0.000 0.902 99 Q HN 0.636 nan 8.270 nan 0.000 0.425 100 S N 0.646 116.151 115.700 -0.325 0.000 2.355 100 S HA -0.139 4.354 4.470 0.039 0.000 0.222 100 S C 1.358 175.602 174.600 -0.594 0.000 1.031 100 S CA 1.270 59.245 58.200 -0.373 0.000 0.993 100 S CB -0.039 63.006 63.200 -0.259 0.000 0.859 100 S HN 0.230 nan 8.310 nan 0.000 0.453 101 D N 1.092 121.131 120.400 -0.601 0.000 2.123 101 D HA -0.076 4.588 4.640 0.039 0.000 0.196 101 D C 1.953 177.362 176.300 -1.485 0.000 0.992 101 D CA 1.132 54.556 54.000 -0.959 0.000 0.833 101 D CB -0.393 39.849 40.800 -0.931 0.000 0.954 101 D HN 0.441 nan 8.370 nan 0.000 0.455 102 M N 0.362 119.329 119.600 -1.055 0.000 2.195 102 M HA -0.163 4.340 4.480 0.039 0.000 0.260 102 M C 2.156 178.154 176.300 -0.504 0.000 1.066 102 M CA 1.729 56.650 55.300 -0.632 0.000 1.089 102 M CB -0.384 32.037 32.600 -0.298 0.000 1.377 102 M HN 0.111 nan 8.290 nan 0.000 0.411 103 T N -2.841 111.357 114.554 -0.595 0.000 3.007 103 T HA -0.139 4.234 4.350 0.039 0.000 0.270 103 T C 1.176 175.642 174.700 -0.390 0.000 1.107 103 T CA 1.034 62.854 62.100 -0.468 0.000 1.118 103 T CB -0.424 68.159 68.868 -0.476 0.000 0.889 103 T HN 0.443 nan 8.240 nan 0.000 0.506 104 H N -1.460 117.419 119.070 -0.319 0.000 2.594 104 H HA 0.276 4.856 4.556 0.040 0.000 0.279 104 H C -0.403 174.905 175.328 -0.034 0.000 1.042 104 H CA -0.987 54.954 56.048 -0.179 0.000 1.177 104 H CB -0.015 29.648 29.762 -0.165 0.000 1.524 104 H HN 0.418 nan 8.280 nan 0.000 0.537 105 W N 2.455 123.649 121.300 -0.175 0.000 2.433 105 W HA 0.304 4.987 4.660 0.038 0.000 0.315 105 W C -1.724 174.575 176.519 -0.366 0.000 1.087 105 W CA -2.777 54.294 57.345 -0.457 0.000 1.205 105 W CB 1.040 29.781 29.460 -1.198 0.000 1.288 105 W HN -0.009 nan 8.180 nan 0.000 0.504 106 P HA -0.030 nan 4.420 nan 0.000 0.231 106 P C 0.059 177.427 177.300 0.114 0.000 1.168 106 P CA 0.574 63.747 63.100 0.122 0.000 0.779 106 P CB 0.002 31.846 31.700 0.240 0.000 0.844 107 F N -0.444 119.576 119.950 0.116 0.000 2.375 107 F HA 0.536 5.086 4.527 0.037 0.000 0.333 107 F C 0.552 176.404 175.800 0.086 0.000 1.104 107 F CA -2.005 56.030 58.000 0.058 0.000 1.149 107 F CB 0.459 39.431 39.000 -0.045 0.000 1.190 107 F HN -0.396 nan 8.300 nan 0.000 0.533 108 K N 2.226 122.773 120.400 0.244 0.000 2.276 108 K HA 0.529 4.873 4.320 0.039 0.000 0.283 108 K C -1.502 175.241 176.600 0.238 0.000 1.044 108 K CA -0.504 55.888 56.287 0.175 0.000 0.944 108 K CB 0.931 33.506 32.500 0.126 0.000 1.012 108 K HN 0.706 nan 8.250 nan 0.000 0.472 109 V N 5.917 125.974 119.914 0.238 0.000 2.444 109 V HA 0.347 4.490 4.120 0.039 0.000 0.294 109 V C -0.343 175.944 176.094 0.322 0.000 1.022 109 V CA -0.840 61.649 62.300 0.314 0.000 0.850 109 V CB 1.258 33.330 31.823 0.415 0.000 0.992 109 V HN 0.660 nan 8.190 nan 0.000 0.426 110 V N 2.265 122.264 119.914 0.141 0.000 3.113 110 V HA 0.681 4.825 4.120 0.039 0.000 0.316 110 V C -0.115 175.595 176.094 -0.640 0.000 1.125 110 V CA -1.269 60.933 62.300 -0.164 0.000 1.026 110 V CB 1.922 33.670 31.823 -0.124 0.000 1.080 110 V HN 0.816 nan 8.190 nan 0.000 0.444 111 R N 0.832 120.659 120.500 -1.122 0.000 2.298 111 R HA 0.574 4.937 4.340 0.039 0.000 0.310 111 R C 0.271 176.337 176.300 -0.389 0.000 1.068 111 R CA 0.432 55.907 56.100 -1.043 0.000 0.957 111 R CB 0.754 30.482 30.300 -0.954 0.000 1.003 111 R HN 1.182 nan 8.270 nan 0.000 0.454 112 G N 4.150 112.828 108.800 -0.204 0.000 2.552 112 G HA2 0.468 4.452 3.960 0.039 0.000 0.318 112 G HA3 0.468 4.452 3.960 0.039 0.000 0.318 112 G C -2.559 172.313 174.900 -0.046 0.000 1.240 112 G CA -1.342 43.713 45.100 -0.075 0.000 1.002 112 G HN 0.435 nan 8.290 nan 0.000 0.493 113 P HA 0.222 nan 4.420 nan 0.000 0.269 113 P C -0.350 176.949 177.300 -0.002 0.000 1.215 113 P CA -0.039 63.054 63.100 -0.011 0.000 0.780 113 P CB 0.487 32.185 31.700 -0.004 0.000 0.898 114 K N 0.794 121.192 120.400 -0.003 0.000 3.129 114 K HA -0.249 4.095 4.320 0.039 0.000 0.273 114 K C 0.109 176.716 176.600 0.011 0.000 1.123 114 K CA 0.835 57.121 56.287 -0.001 0.000 0.800 114 K CB -1.969 30.525 32.500 -0.011 0.000 1.238 114 K HN 0.586 nan 8.250 nan 0.000 0.492 115 D N 0.060 120.474 120.400 0.024 0.000 2.837 115 D HA -0.180 4.483 4.640 0.039 0.000 0.230 115 D C -0.325 176.034 176.300 0.098 0.000 1.152 115 D CA 1.815 55.857 54.000 0.069 0.000 0.736 115 D CB -0.261 40.587 40.800 0.079 0.000 1.084 115 D HN 0.489 nan 8.370 nan 0.000 0.429 116 K N 0.549 120.984 120.400 0.058 0.000 2.258 116 K HA 0.451 4.794 4.320 0.039 0.000 0.284 116 K C -2.539 174.145 176.600 0.139 0.000 1.051 116 K CA -1.721 54.606 56.287 0.067 0.000 0.923 116 K CB 1.067 33.563 32.500 -0.008 0.000 1.046 116 K HN -0.091 nan 8.250 nan 0.000 0.474 117 P HA 0.080 nan 4.420 nan 0.000 0.271 117 P C -0.833 176.611 177.300 0.239 0.000 1.216 117 P CA 0.148 63.429 63.100 0.301 0.000 0.776 117 P CB 0.519 32.410 31.700 0.318 0.000 0.881 118 I N 3.718 124.389 120.570 0.168 0.000 2.447 118 I HA 0.326 4.520 4.170 0.039 0.000 0.287 118 I C 0.081 176.260 176.117 0.103 0.000 1.023 118 I CA -0.836 60.520 61.300 0.094 0.000 1.083 118 I CB 1.452 39.444 38.000 -0.014 0.000 1.245 118 I HN 0.143 nan 8.210 nan 0.000 0.434 119 I N 4.994 125.623 120.570 0.098 0.000 2.371 119 I HA 0.124 4.318 4.170 0.039 0.000 0.290 119 I C 0.482 176.636 176.117 0.062 0.000 1.028 119 I CA 0.307 61.678 61.300 0.118 0.000 1.345 119 I CB 1.242 39.270 38.000 0.048 0.000 1.407 119 I HN 0.459 nan 8.210 nan 0.000 0.501 120 S N 6.669 122.416 115.700 0.079 0.000 2.474 120 S HA 0.705 5.198 4.470 0.039 0.000 0.321 120 S C -0.418 174.209 174.600 0.047 0.000 1.080 120 S CA -0.602 57.608 58.200 0.018 0.000 1.106 120 S CB 0.591 63.798 63.200 0.012 0.000 0.984 120 S HN 0.441 nan 8.310 nan 0.000 0.464 121 V N 2.838 122.748 119.914 -0.007 0.000 3.156 121 V HA 0.736 4.880 4.120 0.039 0.000 0.311 121 V C -0.871 175.231 176.094 0.015 0.000 1.208 121 V CA -1.341 60.972 62.300 0.022 0.000 1.063 121 V CB 1.694 33.503 31.823 -0.024 0.000 1.098 121 V HN 0.761 nan 8.190 nan 0.000 0.452 122 N N 0.697 119.448 118.700 0.084 0.000 2.372 122 N HA 0.673 5.437 4.740 0.039 0.000 0.291 122 N C -1.939 173.711 175.510 0.233 0.000 1.024 122 N CA -0.368 52.750 53.050 0.114 0.000 0.873 122 N CB 1.617 40.169 38.487 0.108 0.000 1.206 122 N HN 0.828 nan 8.380 nan 0.000 0.486 123 Y N 3.104 123.431 120.300 0.045 0.000 2.362 123 Y HA 0.300 4.873 4.550 0.039 0.000 0.326 123 Y C -0.488 175.458 175.900 0.077 0.000 1.083 123 Y CA -1.433 56.736 58.100 0.115 0.000 1.073 123 Y CB 0.612 39.128 38.460 0.093 0.000 1.211 123 Y HN 0.542 nan 8.280 nan 0.000 0.433 124 L N 5.957 127.191 121.223 0.017 0.000 3.717 124 L HA -0.277 4.086 4.340 0.039 0.000 0.414 124 L C 1.014 177.852 176.870 -0.052 0.000 1.228 124 L CA 1.119 55.885 54.840 -0.122 0.000 0.918 124 L CB -1.791 40.053 42.059 -0.358 0.000 1.865 124 L HN 1.226 nan 8.230 nan 0.000 0.922 125 G N -1.270 107.538 108.800 0.014 0.000 2.160 125 G HA2 -0.224 3.760 3.960 0.039 0.000 0.251 125 G HA3 -0.224 3.760 3.960 0.039 0.000 0.251 125 G C 0.075 174.974 174.900 -0.001 0.000 1.008 125 G CA 0.675 45.782 45.100 0.012 0.000 0.724 125 G HN 0.500 nan 8.290 nan 0.000 0.514 126 E N -0.625 119.574 120.200 -0.001 0.000 2.383 126 E HA 0.361 4.735 4.350 0.039 0.000 0.275 126 E C -0.220 176.375 176.600 -0.009 0.000 0.918 126 E CA -0.933 55.456 56.400 -0.018 0.000 0.764 126 E CB 1.262 30.933 29.700 -0.049 0.000 1.252 126 E HN 0.267 nan 8.360 nan 0.000 0.449 127 K N 1.275 121.657 120.400 -0.030 0.000 2.368 127 K HA 0.203 4.547 4.320 0.039 0.000 0.282 127 K C -0.119 176.421 176.600 -0.101 0.000 1.035 127 K CA 0.038 56.297 56.287 -0.047 0.000 0.973 127 K CB 0.633 33.103 32.500 -0.049 0.000 0.957 127 K HN 0.127 nan 8.250 nan 0.000 0.474 128 K N 2.599 122.910 120.400 -0.150 0.000 2.427 128 K HA 0.207 4.550 4.320 0.039 0.000 0.252 128 K C -1.356 174.966 176.600 -0.463 0.000 0.931 128 K CA -0.418 55.678 56.287 -0.319 0.000 0.793 128 K CB 1.454 33.786 32.500 -0.280 0.000 1.211 128 K HN 0.424 nan 8.250 nan 0.000 0.426 129 E N 3.012 122.853 120.200 -0.599 0.000 2.191 129 E HA 0.478 4.852 4.350 0.039 0.000 0.274 129 E C -1.035 175.063 176.600 -0.837 0.000 0.948 129 E CA -0.751 55.331 56.400 -0.529 0.000 0.802 129 E CB 1.244 30.737 29.700 -0.345 0.000 1.137 129 E HN 0.314 nan 8.360 nan 0.000 0.397 130 F N 0.765 120.565 119.950 -0.249 0.000 2.578 130 F HA 0.281 4.832 4.527 0.040 0.000 0.311 130 F C 0.339 176.020 175.800 -0.199 0.000 1.094 130 F CA -0.927 56.929 58.000 -0.240 0.000 0.923 130 F CB 1.344 40.223 39.000 -0.201 0.000 1.230 130 F HN 0.396 nan 8.300 nan 0.000 0.450 131 H N 0.773 119.929 119.070 0.143 0.000 2.546 131 H HA 0.390 4.970 4.556 0.039 0.000 0.365 131 H C 0.827 176.191 175.328 0.059 0.000 1.220 131 H CA 0.299 56.392 56.048 0.076 0.000 1.386 131 H CB 1.352 31.145 29.762 0.051 0.000 1.510 131 H HN 0.777 nan 8.280 nan 0.000 0.591 132 A N 1.455 124.371 122.820 0.160 0.000 1.940 132 A HA -0.175 4.169 4.320 0.039 0.000 0.219 132 A C 1.996 179.599 177.584 0.032 0.000 1.176 132 A CA 1.687 53.751 52.037 0.044 0.000 0.631 132 A CB -0.410 18.610 19.000 0.032 0.000 0.814 132 A HN 0.824 nan 8.150 nan 0.000 0.446 133 E N 0.427 120.670 120.200 0.072 0.000 2.274 133 E HA -0.195 4.178 4.350 0.039 0.000 0.194 133 E C 1.336 177.972 176.600 0.060 0.000 0.996 133 E CA 1.334 57.767 56.400 0.054 0.000 0.840 133 E CB -0.427 29.300 29.700 0.046 0.000 0.772 133 E HN 0.776 nan 8.360 nan 0.000 0.491 134 E N 0.369 120.631 120.200 0.103 0.000 2.158 134 E HA -0.042 4.332 4.350 0.039 0.000 0.191 134 E C 2.101 178.681 176.600 -0.033 0.000 0.982 134 E CA 0.438 56.897 56.400 0.097 0.000 0.823 134 E CB 0.109 29.956 29.700 0.245 0.000 0.766 134 E HN 0.231 nan 8.360 nan 0.000 0.468 135 I N 0.891 121.404 120.570 -0.095 0.000 2.193 135 I HA -0.176 4.017 4.170 0.039 0.000 0.240 135 I C 2.250 178.282 176.117 -0.142 0.000 1.084 135 I CA 1.145 62.324 61.300 -0.202 0.000 1.365 135 I CB -1.107 36.742 38.000 -0.251 0.000 1.064 135 I HN -0.026 nan 8.210 nan 0.000 0.410 136 S N 1.203 116.852 115.700 -0.086 0.000 2.399 136 S HA -0.117 4.377 4.470 0.039 0.000 0.231 136 S C 2.215 176.791 174.600 -0.040 0.000 1.022 136 S CA 1.217 59.383 58.200 -0.056 0.000 0.983 136 S CB -0.300 62.889 63.200 -0.019 0.000 0.803 136 S HN 0.541 nan 8.310 nan 0.000 0.480 137 A N 1.501 124.305 122.820 -0.026 0.000 1.933 137 A HA -0.081 4.262 4.320 0.039 0.000 0.218 137 A C 2.106 179.673 177.584 -0.029 0.000 1.175 137 A CA 1.443 53.473 52.037 -0.011 0.000 0.628 137 A CB -0.585 18.424 19.000 0.014 0.000 0.814 137 A HN 0.499 nan 8.150 nan 0.000 0.444 138 M N -0.869 118.692 119.600 -0.065 0.000 2.175 138 M HA -0.113 4.391 4.480 0.039 0.000 0.264 138 M C 2.058 178.310 176.300 -0.080 0.000 1.063 138 M CA 1.267 56.515 55.300 -0.087 0.000 1.119 138 M CB -0.402 32.102 32.600 -0.159 0.000 1.377 138 M HN 0.243 nan 8.290 nan 0.000 0.415 139 V N 0.766 120.631 119.914 -0.081 0.000 2.307 139 V HA -0.231 3.913 4.120 0.039 0.000 0.245 139 V C 2.277 178.349 176.094 -0.036 0.000 1.045 139 V CA 1.573 63.836 62.300 -0.061 0.000 1.024 139 V CB -0.644 31.143 31.823 -0.060 0.000 0.651 139 V HN 0.456 nan 8.190 nan 0.000 0.449 140 L N -0.186 121.021 121.223 -0.027 0.000 2.083 140 L HA -0.226 4.137 4.340 0.039 0.000 0.209 140 L C 2.645 179.509 176.870 -0.010 0.000 1.083 140 L CA 1.754 56.586 54.840 -0.013 0.000 0.752 140 L CB -0.609 41.447 42.059 -0.006 0.000 0.899 140 L HN 0.388 nan 8.230 nan 0.000 0.433 141 Q N 0.944 120.736 119.800 -0.013 0.000 2.084 141 Q HA -0.253 4.111 4.340 0.039 0.000 0.202 141 Q C 2.078 178.073 176.000 -0.009 0.000 0.978 141 Q CA 1.781 57.580 55.803 -0.007 0.000 0.844 141 Q CB -0.071 28.664 28.738 -0.006 0.000 0.898 141 Q HN 0.121 nan 8.270 nan 0.000 0.426 142 K N -0.590 119.798 120.400 -0.020 0.000 2.097 142 K HA -0.062 4.282 4.320 0.039 0.000 0.206 142 K C 1.794 178.387 176.600 -0.011 0.000 1.049 142 K CA 1.580 57.855 56.287 -0.020 0.000 0.933 142 K CB -0.135 32.345 32.500 -0.033 0.000 0.717 142 K HN 0.255 nan 8.250 nan 0.000 0.442 143 M N 0.642 120.236 119.600 -0.011 0.000 2.175 143 M HA -0.104 4.400 4.480 0.039 0.000 0.264 143 M C 2.102 178.401 176.300 -0.000 0.000 1.063 143 M CA 1.577 56.873 55.300 -0.007 0.000 1.119 143 M CB -0.816 31.779 32.600 -0.007 0.000 1.377 143 M HN 0.196 nan 8.290 nan 0.000 0.415 144 K N 0.605 121.007 120.400 0.003 0.000 2.025 144 K HA -0.161 4.183 4.320 0.039 0.000 0.207 144 K C 1.816 178.426 176.600 0.017 0.000 1.049 144 K CA 1.418 57.712 56.287 0.011 0.000 0.933 144 K CB 0.044 32.550 32.500 0.011 0.000 0.714 144 K HN 0.341 nan 8.250 nan 0.000 0.438 145 E N 0.730 120.937 120.200 0.012 0.000 2.077 145 E HA -0.198 4.176 4.350 0.039 0.000 0.193 145 E C 2.103 178.717 176.600 0.024 0.000 0.989 145 E CA 1.652 58.062 56.400 0.016 0.000 0.800 145 E CB -0.297 29.409 29.700 0.009 0.000 0.746 145 E HN 0.557 nan 8.360 nan 0.000 0.452 146 I N -1.187 119.394 120.570 0.018 0.000 2.394 146 I HA -0.168 4.025 4.170 0.039 0.000 0.251 146 I C 2.158 178.307 176.117 0.054 0.000 1.136 146 I CA 1.122 62.438 61.300 0.025 0.000 1.425 146 I CB -0.154 37.847 38.000 0.001 0.000 1.079 146 I HN -0.147 nan 8.210 nan 0.000 0.425 147 S N 0.951 116.679 115.700 0.045 0.000 2.383 147 S HA -0.119 4.374 4.470 0.039 0.000 0.227 147 S C 1.858 176.521 174.600 0.105 0.000 1.026 147 S CA 1.445 59.692 58.200 0.078 0.000 0.981 147 S CB -0.294 62.933 63.200 0.045 0.000 0.818 147 S HN 0.562 nan 8.310 nan 0.000 0.472 148 E N 1.339 121.578 120.200 0.066 0.000 2.072 148 E HA -0.075 4.298 4.350 0.039 0.000 0.191 148 E C 2.370 179.002 176.600 0.053 0.000 0.985 148 E CA 0.953 57.384 56.400 0.051 0.000 0.801 148 E CB -0.238 29.482 29.700 0.033 0.000 0.750 148 E HN 0.497 nan 8.360 nan 0.000 0.452 149 A N 0.798 123.656 122.820 0.064 0.000 1.877 149 A HA -0.221 4.123 4.320 0.039 0.000 0.216 149 A C 2.049 179.683 177.584 0.084 0.000 1.186 149 A CA 1.405 53.478 52.037 0.061 0.000 0.620 149 A CB -0.832 18.206 19.000 0.062 0.000 0.822 149 A HN 0.378 nan 8.150 nan 0.000 0.443 150 Y N 0.286 120.581 120.300 -0.008 0.000 2.145 150 Y HA -0.108 4.465 4.550 0.039 0.000 0.286 150 Y C 1.879 177.769 175.900 -0.015 0.000 1.145 150 Y CA 1.969 60.061 58.100 -0.012 0.000 1.148 150 Y CB -0.167 38.285 38.460 -0.013 0.000 0.981 150 Y HN 0.199 nan 8.280 nan 0.000 0.507 151 L N -0.955 120.293 121.223 0.042 0.000 2.446 151 L HA 0.166 4.529 4.340 0.039 0.000 0.219 151 L C 1.671 178.507 176.870 -0.056 0.000 1.116 151 L CA 0.650 55.466 54.840 -0.040 0.000 0.844 151 L CB -0.587 41.499 42.059 0.045 0.000 0.970 151 L HN 0.433 nan 8.230 nan 0.000 0.457 152 G N 1.710 110.491 108.800 -0.033 0.000 2.221 152 G HA2 -0.292 3.692 3.960 0.039 0.000 0.265 152 G HA3 -0.292 3.692 3.960 0.039 0.000 0.265 152 G C 0.208 175.100 174.900 -0.015 0.000 1.041 152 G CA 0.666 45.749 45.100 -0.029 0.000 0.807 152 G HN 0.563 nan 8.290 nan 0.000 0.502 153 R N -1.899 118.600 120.500 -0.000 0.000 2.716 153 R HA 0.565 4.928 4.340 0.039 0.000 0.271 153 R C -0.628 175.681 176.300 0.014 0.000 1.028 153 R CA -1.097 55.006 56.100 0.005 0.000 0.883 153 R CB 0.769 31.071 30.300 0.003 0.000 1.250 153 R HN 0.170 nan 8.270 nan 0.000 0.465 154 Q N 1.065 120.873 119.800 0.014 0.000 2.352 154 Q HA 0.353 4.716 4.340 0.039 0.000 0.260 154 Q C -0.294 175.718 176.000 0.020 0.000 0.976 154 Q CA -0.171 55.642 55.803 0.017 0.000 0.881 154 Q CB 0.949 29.696 28.738 0.014 0.000 1.235 154 Q HN 0.312 nan 8.270 nan 0.000 0.419 155 I N 1.958 122.541 120.570 0.022 0.000 2.545 155 I HA 0.239 4.432 4.170 0.039 0.000 0.292 155 I C 0.331 176.460 176.117 0.020 0.000 1.040 155 I CA -0.166 61.149 61.300 0.024 0.000 1.068 155 I CB 1.826 39.844 38.000 0.030 0.000 1.251 155 I HN 0.765 nan 8.210 nan 0.000 0.424 156 K N 2.887 123.297 120.400 0.018 0.000 2.585 156 K HA 0.232 4.575 4.320 0.039 0.000 0.198 156 K C 0.189 176.797 176.600 0.013 0.000 1.403 156 K CA -0.084 56.212 56.287 0.015 0.000 1.021 156 K CB 0.607 33.115 32.500 0.013 0.000 1.558 156 K HN 0.506 nan 8.250 nan 0.000 0.524 157 N N 1.610 120.318 118.700 0.014 0.000 2.475 157 N HA 0.207 4.970 4.740 0.039 0.000 0.267 157 N C -0.893 174.623 175.510 0.009 0.000 1.169 157 N CA 0.312 53.368 53.050 0.010 0.000 0.947 157 N CB 1.507 40.000 38.487 0.009 0.000 1.061 157 N HN 0.292 nan 8.380 nan 0.000 0.466 158 A N 1.442 124.264 122.820 0.004 0.000 2.587 158 A HA 0.642 4.986 4.320 0.039 0.000 0.293 158 A C -1.109 176.471 177.584 -0.007 0.000 1.087 158 A CA -0.638 51.399 52.037 0.001 0.000 0.692 158 A CB 1.353 20.354 19.000 0.002 0.000 1.291 158 A HN 0.312 nan 8.150 nan 0.000 0.407 159 V N 1.283 121.190 119.914 -0.012 0.000 2.448 159 V HA 0.543 4.687 4.120 0.039 0.000 0.295 159 V C -0.590 175.491 176.094 -0.021 0.000 1.025 159 V CA -0.442 61.845 62.300 -0.021 0.000 0.859 159 V CB 1.489 33.293 31.823 -0.031 0.000 0.988 159 V HN 0.701 nan 8.190 nan 0.000 0.431 160 V N 4.112 124.012 119.914 -0.022 0.000 2.495 160 V HA 0.565 4.709 4.120 0.039 0.000 0.298 160 V C 0.392 176.461 176.094 -0.042 0.000 1.031 160 V CA -0.532 61.754 62.300 -0.024 0.000 0.871 160 V CB 2.203 34.020 31.823 -0.011 0.000 0.988 160 V HN 0.987 nan 8.190 nan 0.000 0.432 161 T N 1.862 116.380 114.554 -0.059 0.000 2.934 161 T HA 0.830 5.204 4.350 0.039 0.000 0.283 161 T C -0.348 174.264 174.700 -0.147 0.000 1.005 161 T CA -0.572 61.470 62.100 -0.097 0.000 1.041 161 T CB 1.778 70.588 68.868 -0.097 0.000 1.042 161 T HN 1.042 nan 8.240 nan 0.000 0.505 162 V N -2.253 117.523 119.914 -0.229 0.000 3.114 162 V HA 0.762 4.905 4.120 0.039 0.000 0.308 162 V C -3.272 172.469 176.094 -0.589 0.000 1.168 162 V CA -3.233 58.794 62.300 -0.455 0.000 1.015 162 V CB 1.506 33.129 31.823 -0.332 0.000 1.050 162 V HN 0.710 nan 8.190 nan 0.000 0.433 163 P HA 0.279 nan 4.420 nan 0.000 0.269 163 P C 0.764 177.682 177.300 -0.638 0.000 1.209 163 P CA 0.598 63.194 63.100 -0.840 0.000 0.776 163 P CB 0.961 31.853 31.700 -1.346 0.000 0.876 164 A N 3.004 125.615 122.820 -0.349 0.000 2.024 164 A HA -0.219 4.125 4.320 0.039 0.000 0.220 164 A C 1.629 179.183 177.584 -0.051 0.000 1.164 164 A CA 1.712 53.664 52.037 -0.143 0.000 0.643 164 A CB -1.705 17.269 19.000 -0.044 0.000 0.806 164 A HN 0.759 nan 8.150 nan 0.000 0.451 165 Y N -3.611 116.715 120.300 0.043 0.000 2.583 165 Y HA 0.409 4.982 4.550 0.039 0.000 0.293 165 Y C 0.250 176.284 175.900 0.222 0.000 1.157 165 Y CA -1.563 56.599 58.100 0.103 0.000 1.315 165 Y CB -0.743 37.765 38.460 0.080 0.000 1.021 165 Y HN 0.070 nan 8.280 nan 0.000 0.536 166 F N 4.220 124.017 119.950 -0.254 0.000 2.572 166 F HA 0.068 4.618 4.527 0.039 0.000 0.370 166 F C 0.786 176.574 175.800 -0.020 0.000 1.103 166 F CA -1.033 56.897 58.000 -0.117 0.000 1.286 166 F CB -0.100 38.794 39.000 -0.177 0.000 1.105 166 F HN 0.317 nan 8.300 nan 0.000 0.583 167 N N 1.356 120.102 118.700 0.077 0.000 2.366 167 N HA 0.017 4.781 4.740 0.039 0.000 0.277 167 N C 0.844 176.364 175.510 0.017 0.000 1.275 167 N CA -0.286 52.787 53.050 0.038 0.000 0.964 167 N CB 0.022 38.513 38.487 0.007 0.000 1.167 167 N HN 0.566 nan 8.380 nan 0.000 0.568 168 D N -0.778 119.628 120.400 0.010 0.000 2.104 168 D HA -0.210 4.454 4.640 0.039 0.000 0.194 168 D C 1.498 177.790 176.300 -0.014 0.000 0.994 168 D CA 1.340 55.343 54.000 0.005 0.000 0.830 168 D CB -0.034 40.769 40.800 0.004 0.000 0.959 168 D HN 0.527 nan 8.370 nan 0.000 0.452 169 S N -0.310 115.368 115.700 -0.037 0.000 2.368 169 S HA -0.178 4.315 4.470 0.039 0.000 0.225 169 S C 2.007 176.555 174.600 -0.087 0.000 1.030 169 S CA 1.345 59.512 58.200 -0.056 0.000 0.999 169 S CB -0.083 63.080 63.200 -0.062 0.000 0.844 169 S HN 0.318 nan 8.310 nan 0.000 0.459 170 Q N -0.024 119.682 119.800 -0.157 0.000 2.119 170 Q HA -0.009 4.355 4.340 0.039 0.000 0.201 170 Q C 2.528 178.500 176.000 -0.047 0.000 0.972 170 Q CA 1.127 56.760 55.803 -0.283 0.000 0.847 170 Q CB -0.114 28.127 28.738 -0.828 0.000 0.903 170 Q HN 0.477 nan 8.270 nan 0.000 0.433 171 R N 0.217 120.743 120.500 0.042 0.000 2.066 171 R HA -0.175 4.189 4.340 0.039 0.000 0.232 171 R C 2.326 178.654 176.300 0.047 0.000 1.131 171 R CA 1.467 57.624 56.100 0.096 0.000 0.955 171 R CB -0.127 30.217 30.300 0.074 0.000 0.851 171 R HN 0.119 nan 8.270 nan 0.000 0.432 172 Q N 0.597 120.406 119.800 0.015 0.000 2.084 172 Q HA -0.072 4.291 4.340 0.039 0.000 0.202 172 Q C 1.830 177.831 176.000 0.002 0.000 0.978 172 Q CA 2.029 57.834 55.803 0.004 0.000 0.844 172 Q CB -0.204 28.530 28.738 -0.007 0.000 0.898 172 Q HN 0.342 nan 8.270 nan 0.000 0.426 173 A N -0.917 121.897 122.820 -0.010 0.000 1.969 173 A HA -0.124 4.219 4.320 0.039 0.000 0.218 173 A C 2.226 179.821 177.584 0.018 0.000 1.169 173 A CA 1.775 53.806 52.037 -0.011 0.000 0.635 173 A CB -0.807 18.171 19.000 -0.036 0.000 0.810 173 A HN 0.482 nan 8.150 nan 0.000 0.445 174 T N -0.431 114.150 114.554 0.045 0.000 2.777 174 T HA -0.105 4.268 4.350 0.039 0.000 0.266 174 T C 1.969 176.691 174.700 0.038 0.000 1.040 174 T CA 1.518 63.656 62.100 0.064 0.000 1.141 174 T CB -0.123 68.814 68.868 0.115 0.000 0.868 174 T HN 0.560 nan 8.240 nan 0.000 0.444 175 K N 0.762 121.180 120.400 0.030 0.000 2.057 175 K HA -0.157 4.187 4.320 0.039 0.000 0.207 175 K C 1.722 178.333 176.600 0.017 0.000 1.049 175 K CA 1.490 57.788 56.287 0.020 0.000 0.931 175 K CB -0.085 32.425 32.500 0.015 0.000 0.714 175 K HN 0.164 nan 8.250 nan 0.000 0.440 176 D N 0.444 120.854 120.400 0.017 0.000 2.144 176 D HA -0.136 4.527 4.640 0.039 0.000 0.199 176 D C 1.738 178.054 176.300 0.026 0.000 0.984 176 D CA 1.260 55.271 54.000 0.018 0.000 0.834 176 D CB -0.206 40.601 40.800 0.012 0.000 0.955 176 D HN 0.323 nan 8.370 nan 0.000 0.465 177 A N 0.776 123.612 122.820 0.026 0.000 1.908 177 A HA -0.060 4.284 4.320 0.039 0.000 0.218 177 A C 2.377 179.973 177.584 0.020 0.000 1.181 177 A CA 2.155 54.207 52.037 0.025 0.000 0.627 177 A CB -1.092 17.921 19.000 0.022 0.000 0.818 177 A HN 0.311 nan 8.150 nan 0.000 0.445 178 G N -0.565 108.245 108.800 0.017 0.000 2.421 178 G HA2 0.006 3.990 3.960 0.039 0.000 0.216 178 G HA3 0.006 3.990 3.960 0.039 0.000 0.216 178 G C 1.776 176.686 174.900 0.016 0.000 1.171 178 G CA 1.479 46.587 45.100 0.014 0.000 0.775 178 G HN 0.811 nan 8.290 nan 0.000 0.543 179 A N 0.802 123.633 122.820 0.018 0.000 1.902 179 A HA 0.019 4.363 4.320 0.039 0.000 0.217 179 A C 2.396 179.995 177.584 0.024 0.000 1.181 179 A CA 1.397 53.445 52.037 0.019 0.000 0.623 179 A CB -0.388 18.623 19.000 0.019 0.000 0.818 179 A HN 0.386 nan 8.150 nan 0.000 0.443 180 I N -0.227 120.361 120.570 0.030 0.000 2.361 180 I HA -0.237 3.957 4.170 0.039 0.000 0.251 180 I C 2.604 178.741 176.117 0.033 0.000 1.133 180 I CA 1.065 62.388 61.300 0.039 0.000 1.413 180 I CB -0.163 37.868 38.000 0.052 0.000 1.073 180 I HN 0.327 nan 8.210 nan 0.000 0.424 181 A N 0.320 123.154 122.820 0.024 0.000 2.238 181 A HA 0.304 4.648 4.320 0.039 0.000 0.208 181 A C 1.851 179.445 177.584 0.018 0.000 1.177 181 A CA 0.744 52.791 52.037 0.018 0.000 0.804 181 A CB -0.680 18.326 19.000 0.010 0.000 0.823 181 A HN 0.574 nan 8.150 nan 0.000 0.482 182 G N -1.261 107.551 108.800 0.019 0.000 2.137 182 G HA2 -0.203 3.781 3.960 0.039 0.000 0.237 182 G HA3 -0.203 3.781 3.960 0.039 0.000 0.237 182 G C -0.031 174.878 174.900 0.015 0.000 1.002 182 G CA 0.324 45.435 45.100 0.018 0.000 0.702 182 G HN 0.442 nan 8.290 nan 0.000 0.515 183 L N 0.093 121.324 121.223 0.014 0.000 2.325 183 L HA 0.474 4.838 4.340 0.039 0.000 0.279 183 L C 0.494 177.370 176.870 0.011 0.000 1.054 183 L CA -1.104 53.743 54.840 0.012 0.000 0.804 183 L CB 1.384 43.448 42.059 0.010 0.000 1.200 183 L HN 0.163 nan 8.230 nan 0.000 0.436 184 N N 1.975 120.680 118.700 0.009 0.000 2.469 184 N HA 0.169 4.933 4.740 0.039 0.000 0.239 184 N C -0.945 174.567 175.510 0.005 0.000 1.053 184 N CA -0.398 52.657 53.050 0.007 0.000 0.937 184 N CB 0.893 39.385 38.487 0.007 0.000 1.163 184 N HN 0.278 nan 8.380 nan 0.000 0.509 185 V N 6.101 126.018 119.914 0.005 0.000 2.364 185 V HA 0.028 4.172 4.120 0.039 0.000 0.252 185 V C 1.709 177.802 176.094 -0.001 0.000 1.075 185 V CA 0.017 62.318 62.300 0.002 0.000 1.033 185 V CB -0.161 31.664 31.823 0.004 0.000 1.116 185 V HN 0.769 nan 8.190 nan 0.000 0.488 186 M N 2.854 122.451 119.600 -0.005 0.000 2.175 186 M HA 0.009 4.513 4.480 0.039 0.000 0.264 186 M C 1.089 177.383 176.300 -0.010 0.000 1.063 186 M CA 1.592 56.887 55.300 -0.008 0.000 1.119 186 M CB 0.031 32.623 32.600 -0.012 0.000 1.377 186 M HN 0.535 nan 8.290 nan 0.000 0.415 187 R N -0.351 120.141 120.500 -0.013 0.000 2.634 187 R HA 0.413 4.777 4.340 0.039 0.000 0.263 187 R C -1.937 174.352 176.300 -0.018 0.000 1.060 187 R CA -0.414 55.677 56.100 -0.015 0.000 0.898 187 R CB 1.660 31.947 30.300 -0.022 0.000 1.253 187 R HN -0.051 nan 8.270 nan 0.000 0.461 188 I N 6.054 126.615 120.570 -0.014 0.000 2.312 188 I HA 0.369 4.562 4.170 0.039 0.000 0.290 188 I C 0.251 176.348 176.117 -0.034 0.000 1.008 188 I CA -0.426 60.864 61.300 -0.018 0.000 1.226 188 I CB 0.838 38.839 38.000 0.003 0.000 1.371 188 I HN 0.589 nan 8.210 nan 0.000 0.468 189 I N 4.200 124.736 120.570 -0.057 0.000 2.846 189 I HA 0.579 4.773 4.170 0.039 0.000 0.307 189 I C -0.154 175.899 176.117 -0.105 0.000 1.053 189 I CA -0.928 60.325 61.300 -0.080 0.000 1.050 189 I CB 1.897 39.837 38.000 -0.099 0.000 1.239 189 I HN 0.270 nan 8.210 nan 0.000 0.439 190 N N 3.311 121.941 118.700 -0.116 0.000 2.513 190 N HA 0.076 4.839 4.740 0.039 0.000 0.268 190 N C 0.509 175.931 175.510 -0.147 0.000 1.180 190 N CA -0.005 52.961 53.050 -0.139 0.000 0.948 190 N CB 1.267 39.688 38.487 -0.109 0.000 1.083 190 N HN 0.714 nan 8.380 nan 0.000 0.455 191 E N 2.163 122.264 120.200 -0.165 0.000 2.058 191 E HA -0.170 4.204 4.350 0.039 0.000 0.194 191 E C -0.768 175.776 176.600 -0.092 0.000 0.997 191 E CA 1.270 57.591 56.400 -0.131 0.000 0.801 191 E CB -0.555 29.054 29.700 -0.152 0.000 0.746 191 E HN 0.587 nan 8.360 nan 0.000 0.450 192 P HA -0.121 nan 4.420 nan 0.000 0.218 192 P C 1.123 178.393 177.300 -0.051 0.000 1.149 192 P CA 1.408 64.485 63.100 -0.038 0.000 0.817 192 P CB -0.004 31.683 31.700 -0.021 0.000 0.785 193 T N 0.187 114.666 114.554 -0.125 0.000 2.777 193 T HA -0.043 4.331 4.350 0.039 0.000 0.266 193 T C 2.098 176.600 174.700 -0.330 0.000 1.040 193 T CA 1.601 63.519 62.100 -0.302 0.000 1.141 193 T CB -0.798 67.853 68.868 -0.361 0.000 0.868 193 T HN 0.079 nan 8.240 nan 0.000 0.444 194 A N 1.584 124.288 122.820 -0.195 0.000 1.902 194 A HA 0.116 4.460 4.320 0.039 0.000 0.217 194 A C 2.649 180.204 177.584 -0.048 0.000 1.181 194 A CA 1.878 53.841 52.037 -0.123 0.000 0.623 194 A CB -1.129 17.822 19.000 -0.080 0.000 0.818 194 A HN 0.506 nan 8.150 nan 0.000 0.443 195 A N -0.259 122.555 122.820 -0.011 0.000 1.933 195 A HA 0.173 4.517 4.320 0.039 0.000 0.218 195 A C 2.485 180.155 177.584 0.143 0.000 1.175 195 A CA 2.044 54.122 52.037 0.069 0.000 0.628 195 A CB -0.939 18.116 19.000 0.093 0.000 0.814 195 A HN 1.047 nan 8.150 nan 0.000 0.444 196 A N -0.065 122.815 122.820 0.101 0.000 1.898 196 A HA -0.051 4.293 4.320 0.039 0.000 0.216 196 A C 2.099 179.813 177.584 0.216 0.000 1.181 196 A CA 1.448 53.605 52.037 0.201 0.000 0.620 196 A CB -0.579 18.593 19.000 0.286 0.000 0.819 196 A HN 0.490 nan 8.150 nan 0.000 0.442 197 I N -0.138 120.463 120.570 0.053 0.000 2.226 197 I HA -0.286 3.908 4.170 0.039 0.000 0.245 197 I C 2.956 179.142 176.117 0.115 0.000 1.100 197 I CA 1.002 62.350 61.300 0.079 0.000 1.374 197 I CB -0.339 37.620 38.000 -0.069 0.000 1.057 197 I HN 0.354 nan 8.210 nan 0.000 0.413 198 A N 0.115 122.976 122.820 0.067 0.000 1.940 198 A HA -0.242 4.102 4.320 0.039 0.000 0.219 198 A C 1.927 179.345 177.584 -0.277 0.000 1.176 198 A CA 1.715 53.717 52.037 -0.058 0.000 0.631 198 A CB -0.914 17.931 19.000 -0.257 0.000 0.814 198 A HN 0.500 nan 8.150 nan 0.000 0.446 199 Y N -0.688 119.596 120.300 -0.027 0.000 2.466 199 Y HA 0.341 4.914 4.550 0.039 0.000 0.272 199 Y C 1.757 177.681 175.900 0.039 0.000 1.169 199 Y CA 0.103 58.188 58.100 -0.025 0.000 1.285 199 Y CB -0.164 38.280 38.460 -0.026 0.000 1.078 199 Y HN 0.432 nan 8.280 nan 0.000 0.523 200 G N 0.902 109.813 108.800 0.185 0.000 2.305 200 G HA2 -0.311 3.673 3.960 0.039 0.000 0.287 200 G HA3 -0.311 3.673 3.960 0.039 0.000 0.287 200 G C 0.860 175.852 174.900 0.154 0.000 1.036 200 G CA 0.601 45.800 45.100 0.165 0.000 0.887 200 G HN 0.507 nan 8.290 nan 0.000 0.505 201 L N 0.058 121.395 121.223 0.190 0.000 2.456 201 L HA 0.022 4.385 4.340 0.039 0.000 0.224 201 L C 2.300 179.200 176.870 0.051 0.000 1.148 201 L CA 1.400 56.318 54.840 0.130 0.000 0.825 201 L CB -0.234 41.921 42.059 0.160 0.000 0.937 201 L HN 0.517 nan 8.230 nan 0.000 0.450 202 D N -0.502 119.934 120.400 0.059 0.000 2.339 202 D HA -0.082 4.582 4.640 0.039 0.000 0.217 202 D C 1.008 177.290 176.300 -0.031 0.000 1.050 202 D CA 0.293 54.246 54.000 -0.078 0.000 0.856 202 D CB 0.149 40.889 40.800 -0.099 0.000 0.922 202 D HN 0.270 nan 8.370 nan 0.000 0.518 203 K N 0.164 120.572 120.400 0.014 0.000 2.592 203 K HA 0.173 4.517 4.320 0.039 0.000 0.203 203 K C 1.054 177.659 176.600 0.008 0.000 1.070 203 K CA -0.350 55.946 56.287 0.015 0.000 1.062 203 K CB 0.922 33.447 32.500 0.042 0.000 0.814 203 K HN -0.153 nan 8.250 nan 0.000 0.502 204 K N 0.304 120.697 120.400 -0.010 0.000 2.366 204 K HA 0.012 4.356 4.320 0.039 0.000 0.198 204 K C 0.729 177.309 176.600 -0.034 0.000 1.044 204 K CA 0.633 56.908 56.287 -0.020 0.000 0.973 204 K CB 0.076 32.553 32.500 -0.038 0.000 0.767 204 K HN 0.424 nan 8.250 nan 0.000 0.475 205 G N 2.757 111.534 108.800 -0.039 0.000 2.381 205 G HA2 -0.248 3.736 3.960 0.039 0.000 0.281 205 G HA3 -0.248 3.736 3.960 0.039 0.000 0.281 205 G C -0.012 174.857 174.900 -0.052 0.000 0.984 205 G CA 0.819 45.895 45.100 -0.040 0.000 1.339 205 G HN 0.313 nan 8.290 nan 0.000 0.485 206 T N -0.447 114.064 114.554 -0.071 0.000 2.565 206 T HA 0.843 5.216 4.350 0.039 0.000 0.253 206 T C 1.492 176.146 174.700 -0.077 0.000 0.868 206 T CA 0.194 62.246 62.100 -0.080 0.000 1.213 206 T CB 0.724 69.521 68.868 -0.118 0.000 1.518 206 T HN 1.150 nan 8.240 nan 0.000 0.474 207 G N -0.157 108.593 108.800 -0.084 0.000 3.137 207 G HA2 0.431 4.415 3.960 0.039 0.000 0.163 207 G HA3 0.431 4.415 3.960 0.039 0.000 0.163 207 G C -0.155 174.700 174.900 -0.075 0.000 1.602 207 G CA -0.189 44.872 45.100 -0.064 0.000 1.067 207 G HN 0.616 nan 8.290 nan 0.000 0.568 208 E N 0.599 120.771 120.200 -0.046 0.000 2.414 208 E HA 0.168 4.541 4.350 0.039 0.000 0.263 208 E C -0.400 176.192 176.600 -0.014 0.000 1.000 208 E CA 0.150 56.538 56.400 -0.021 0.000 0.914 208 E CB 0.738 30.449 29.700 0.019 0.000 0.948 208 E HN 0.309 nan 8.360 nan 0.000 0.444 209 R N 3.390 123.899 120.500 0.014 0.000 2.575 209 R HA 0.303 4.667 4.340 0.039 0.000 0.293 209 R C -0.963 175.466 176.300 0.215 0.000 0.983 209 R CA -0.680 55.486 56.100 0.110 0.000 0.887 209 R CB 0.851 31.136 30.300 -0.025 0.000 1.184 209 R HN 0.416 nan 8.270 nan 0.000 0.445 210 N N 3.053 121.993 118.700 0.400 0.000 2.424 210 N HA 0.291 5.055 4.740 0.039 0.000 0.271 210 N C -1.255 174.309 175.510 0.090 0.000 0.985 210 N CA -0.338 52.784 53.050 0.121 0.000 0.921 210 N CB 2.210 40.668 38.487 -0.048 0.000 1.149 210 N HN 0.167 nan 8.380 nan 0.000 0.492 211 V N 2.672 122.635 119.914 0.081 0.000 2.487 211 V HA 0.407 4.551 4.120 0.039 0.000 0.298 211 V C -0.119 176.010 176.094 0.059 0.000 1.028 211 V CA -0.882 61.456 62.300 0.064 0.000 0.860 211 V CB 2.169 34.052 31.823 0.101 0.000 0.991 211 V HN 0.484 nan 8.190 nan 0.000 0.427 212 L N 5.983 127.221 121.223 0.024 0.000 2.287 212 L HA 0.609 4.972 4.340 0.039 0.000 0.287 212 L C -0.754 176.152 176.870 0.060 0.000 1.022 212 L CA -0.235 54.645 54.840 0.067 0.000 0.814 212 L CB 0.883 43.012 42.059 0.117 0.000 1.217 212 L HN 0.456 nan 8.230 nan 0.000 0.420 213 I N 5.494 126.115 120.570 0.085 0.000 2.321 213 I HA 0.204 4.398 4.170 0.039 0.000 0.291 213 I C -0.643 175.557 176.117 0.138 0.000 0.998 213 I CA -0.178 61.177 61.300 0.092 0.000 1.227 213 I CB 1.048 39.082 38.000 0.057 0.000 1.368 213 I HN 0.551 nan 8.210 nan 0.000 0.466 214 F N 6.305 126.281 119.950 0.044 0.000 2.308 214 F HA 0.350 4.901 4.527 0.039 0.000 0.370 214 F C -0.215 175.665 175.800 0.133 0.000 1.100 214 F CA -0.433 57.632 58.000 0.109 0.000 1.108 214 F CB 0.576 39.674 39.000 0.163 0.000 1.293 214 F HN 0.379 nan 8.300 nan 0.000 0.478 215 D N 6.691 127.066 120.400 -0.043 0.000 2.453 215 D HA 0.256 4.920 4.640 0.039 0.000 0.238 215 D C -1.668 174.700 176.300 0.113 0.000 1.088 215 D CA -0.298 53.733 54.000 0.052 0.000 0.854 215 D CB 1.451 42.250 40.800 -0.003 0.000 1.076 215 D HN 0.519 nan 8.370 nan 0.000 0.533 216 L N 4.555 125.921 121.223 0.239 0.000 2.353 216 L HA 0.699 5.063 4.340 0.039 0.000 0.270 216 L C 0.329 177.311 176.870 0.185 0.000 1.003 216 L CA -0.250 54.754 54.840 0.274 0.000 0.862 216 L CB 1.305 43.547 42.059 0.304 0.000 1.221 216 L HN 0.409 nan 8.230 nan 0.000 0.430 217 G N 2.137 111.014 108.800 0.129 0.000 2.945 217 G HA2 0.417 4.401 3.960 0.039 0.000 0.156 217 G HA3 0.417 4.401 3.960 0.039 0.000 0.156 217 G C 0.674 175.613 174.900 0.064 0.000 1.375 217 G CA 0.024 45.183 45.100 0.098 0.000 1.039 217 G HN 0.655 nan 8.290 nan 0.000 0.586 218 G N -0.988 107.870 108.800 0.096 0.000 2.396 218 G HA2 0.290 4.274 3.960 0.039 0.000 0.214 218 G HA3 0.290 4.274 3.960 0.039 0.000 0.214 218 G C 1.274 176.187 174.900 0.022 0.000 1.166 218 G CA 1.522 46.680 45.100 0.097 0.000 0.793 218 G HN 1.023 nan 8.290 nan 0.000 0.533 219 G N -0.960 107.867 108.800 0.045 0.000 2.815 219 G HA2 0.368 4.352 3.960 0.039 0.000 0.215 219 G HA3 0.368 4.352 3.960 0.039 0.000 0.215 219 G C 0.557 175.456 174.900 -0.001 0.000 1.054 219 G CA 1.016 46.132 45.100 0.026 0.000 0.832 219 G HN 0.723 nan 8.290 nan 0.000 0.557 220 T N -2.363 112.208 114.554 0.028 0.000 2.916 220 T HA 0.697 5.071 4.350 0.039 0.000 0.292 220 T C -1.624 173.152 174.700 0.127 0.000 1.064 220 T CA -0.985 61.145 62.100 0.050 0.000 1.011 220 T CB 2.691 71.594 68.868 0.059 0.000 1.152 220 T HN 0.097 nan 8.240 nan 0.000 0.510 221 F N 1.529 121.443 119.950 -0.061 0.000 2.539 221 F HA 0.594 5.144 4.527 0.040 0.000 0.328 221 F C -1.627 174.119 175.800 -0.091 0.000 1.148 221 F CA -1.411 56.530 58.000 -0.098 0.000 0.940 221 F CB 1.338 40.277 39.000 -0.101 0.000 1.194 221 F HN 0.607 nan 8.300 nan 0.000 0.438 222 D N 5.491 125.575 120.400 -0.527 0.000 2.629 222 D HA 0.465 5.128 4.640 0.039 0.000 0.250 222 D C -1.120 174.808 176.300 -0.620 0.000 1.126 222 D CA -0.144 53.575 54.000 -0.469 0.000 0.852 222 D CB 2.957 43.678 40.800 -0.131 0.000 1.335 222 D HN 0.233 nan 8.370 nan 0.000 0.518 223 V N 1.799 121.375 119.914 -0.562 0.000 2.448 223 V HA 0.501 4.644 4.120 0.039 0.000 0.295 223 V C -0.177 175.834 176.094 -0.139 0.000 1.025 223 V CA -0.383 61.704 62.300 -0.356 0.000 0.859 223 V CB 1.789 33.400 31.823 -0.353 0.000 0.988 223 V HN 0.492 nan 8.190 nan 0.000 0.431 224 S N 4.982 120.654 115.700 -0.047 0.000 2.536 224 S HA 0.733 5.227 4.470 0.039 0.000 0.287 224 S C -1.027 173.602 174.600 0.047 0.000 1.101 224 S CA -0.511 57.692 58.200 0.004 0.000 0.950 224 S CB 1.983 65.185 63.200 0.004 0.000 1.056 224 S HN 0.560 nan 8.310 nan 0.000 0.481 225 L N 4.041 125.299 121.223 0.059 0.000 2.319 225 L HA 0.658 5.022 4.340 0.039 0.000 0.281 225 L C -1.456 175.461 176.870 0.078 0.000 1.005 225 L CA -0.327 54.560 54.840 0.077 0.000 0.828 225 L CB 0.473 42.582 42.059 0.082 0.000 1.227 225 L HN 0.642 nan 8.230 nan 0.000 0.415 226 L N 2.973 124.252 121.223 0.093 0.000 2.319 226 L HA 0.840 5.204 4.340 0.039 0.000 0.267 226 L C -0.068 176.862 176.870 0.099 0.000 1.011 226 L CA -0.796 54.112 54.840 0.113 0.000 0.818 226 L CB 2.039 44.204 42.059 0.177 0.000 1.316 226 L HN 0.616 nan 8.230 nan 0.000 0.432 227 T N -1.490 113.116 114.554 0.087 0.000 2.841 227 T HA 0.729 5.102 4.350 0.039 0.000 0.283 227 T C -0.548 174.146 174.700 -0.010 0.000 1.000 227 T CA -0.502 61.627 62.100 0.048 0.000 0.977 227 T CB 1.537 70.429 68.868 0.040 0.000 0.979 227 T HN 0.418 nan 8.240 nan 0.000 0.446 228 I N 2.493 123.013 120.570 -0.083 0.000 2.388 228 I HA 0.333 4.527 4.170 0.039 0.000 0.281 228 I C -0.054 175.969 176.117 -0.157 0.000 1.046 228 I CA -0.544 60.605 61.300 -0.252 0.000 1.187 228 I CB 0.825 38.571 38.000 -0.423 0.000 1.351 228 I HN 0.652 nan 8.210 nan 0.000 0.472 229 E N 5.729 125.857 120.200 -0.121 0.000 2.145 229 E HA 0.223 4.596 4.350 0.039 0.000 0.270 229 E C -0.792 175.762 176.600 -0.077 0.000 0.906 229 E CA -0.658 55.699 56.400 -0.072 0.000 0.761 229 E CB 1.201 30.882 29.700 -0.032 0.000 1.116 229 E HN 0.432 nan 8.360 nan 0.000 0.408 230 D N 2.633 122.991 120.400 -0.070 0.000 2.751 230 D HA -0.211 4.453 4.640 0.039 0.000 0.233 230 D C 0.884 177.140 176.300 -0.073 0.000 1.149 230 D CA 1.474 55.439 54.000 -0.057 0.000 0.682 230 D CB -1.087 39.693 40.800 -0.034 0.000 1.068 230 D HN 1.047 nan 8.370 nan 0.000 0.429 231 G N -0.719 108.007 108.800 -0.123 0.000 2.189 231 G HA2 -0.348 3.635 3.960 0.039 0.000 0.267 231 G HA3 -0.348 3.635 3.960 0.039 0.000 0.267 231 G C 0.394 175.187 174.900 -0.179 0.000 0.975 231 G CA 0.501 45.507 45.100 -0.157 0.000 0.644 231 G HN 0.545 nan 8.290 nan 0.000 0.537 232 I N 0.645 121.131 120.570 -0.141 0.000 2.353 232 I HA 0.510 4.704 4.170 0.039 0.000 0.293 232 I C 0.277 176.336 176.117 -0.097 0.000 0.992 232 I CA -0.959 60.315 61.300 -0.044 0.000 1.268 232 I CB 0.795 38.799 38.000 0.006 0.000 1.387 232 I HN -0.021 nan 8.210 nan 0.000 0.478 233 F N 4.604 124.561 119.950 0.013 0.000 2.396 233 F HA 0.391 4.941 4.527 0.040 0.000 0.343 233 F C 0.578 176.388 175.800 0.017 0.000 1.104 233 F CA -0.200 57.810 58.000 0.017 0.000 1.161 233 F CB 0.790 39.800 39.000 0.016 0.000 1.146 233 F HN 0.435 nan 8.300 nan 0.000 0.522 234 E N 2.280 122.594 120.200 0.189 0.000 2.260 234 E HA 0.361 4.735 4.350 0.039 0.000 0.266 234 E C -1.605 175.061 176.600 0.111 0.000 0.887 234 E CA -0.637 55.835 56.400 0.119 0.000 0.777 234 E CB 1.942 31.686 29.700 0.072 0.000 1.205 234 E HN 0.372 nan 8.360 nan 0.000 0.414 235 V N 4.462 124.431 119.914 0.092 0.000 2.415 235 V HA 0.146 4.289 4.120 0.039 0.000 0.267 235 V C 1.324 177.456 176.094 0.063 0.000 1.042 235 V CA 0.917 63.262 62.300 0.074 0.000 1.000 235 V CB 0.376 32.232 31.823 0.056 0.000 1.015 235 V HN 0.831 nan 8.190 nan 0.000 0.478 236 K N 3.768 124.205 120.400 0.062 0.000 2.128 236 K HA 0.676 5.020 4.320 0.039 0.000 0.202 236 K C 0.841 177.470 176.600 0.048 0.000 1.050 236 K CA 1.127 57.446 56.287 0.053 0.000 0.966 236 K CB 0.172 32.704 32.500 0.053 0.000 0.759 236 K HN 1.108 nan 8.250 nan 0.000 0.454 237 A N 0.141 122.991 122.820 0.050 0.000 2.574 237 A HA 0.632 4.976 4.320 0.039 0.000 0.297 237 A C -0.449 177.157 177.584 0.038 0.000 1.062 237 A CA 0.083 52.146 52.037 0.043 0.000 0.686 237 A CB 1.344 20.369 19.000 0.042 0.000 1.285 237 A HN 0.678 nan 8.150 nan 0.000 0.403 238 T N -1.147 113.426 114.554 0.030 0.000 2.912 238 T HA 0.944 5.318 4.350 0.039 0.000 0.299 238 T C -0.468 174.222 174.700 -0.017 0.000 1.052 238 T CA -0.026 62.084 62.100 0.017 0.000 0.996 238 T CB 1.640 70.549 68.868 0.068 0.000 1.070 238 T HN 2.400 nan 8.240 nan 0.000 0.465 239 A N 0.750 123.527 122.820 -0.072 0.000 2.610 239 A HA 1.066 5.410 4.320 0.039 0.000 0.291 239 A C 0.045 177.499 177.584 -0.216 0.000 1.086 239 A CA -0.220 51.753 52.037 -0.107 0.000 0.677 239 A CB 1.202 20.162 19.000 -0.068 0.000 1.278 239 A HN 2.229 nan 8.150 nan 0.000 0.414 240 G N -0.413 108.276 108.800 -0.185 0.000 2.368 240 G HA2 0.478 4.462 3.960 0.039 0.000 0.269 240 G HA3 0.478 4.462 3.960 0.039 0.000 0.269 240 G C -2.374 172.501 174.900 -0.041 0.000 1.291 240 G CA 0.253 45.215 45.100 -0.231 0.000 0.903 240 G HN 1.099 nan 8.290 nan 0.000 0.483 241 D N -0.355 120.067 120.400 0.038 0.000 2.763 241 D HA 0.487 5.151 4.640 0.039 0.000 0.235 241 D C 1.401 177.716 176.300 0.024 0.000 1.334 241 D CA 0.371 54.416 54.000 0.075 0.000 0.950 241 D CB 1.525 42.431 40.800 0.176 0.000 1.433 241 D HN 0.605 nan 8.370 nan 0.000 0.580 242 T N 0.338 114.846 114.554 -0.076 0.000 3.113 242 T HA -0.038 4.335 4.350 0.039 0.000 0.263 242 T C 0.628 175.073 174.700 -0.425 0.000 1.143 242 T CA 0.897 62.872 62.100 -0.208 0.000 1.090 242 T CB -0.314 68.400 68.868 -0.257 0.000 0.922 242 T HN 0.431 nan 8.240 nan 0.000 0.521 243 H N -0.100 118.994 119.070 0.040 0.000 2.587 243 H HA 0.610 5.189 4.556 0.039 0.000 0.245 243 H C -0.995 174.310 175.328 -0.039 0.000 1.238 243 H CA -0.685 55.373 56.048 0.017 0.000 0.963 243 H CB 0.492 30.268 29.762 0.024 0.000 1.904 243 H HN 0.157 nan 8.280 nan 0.000 0.584 244 L N 0.782 122.000 121.223 -0.009 0.000 2.504 244 L HA 0.732 5.096 4.340 0.039 0.000 0.265 244 L C -0.366 176.391 176.870 -0.189 0.000 0.975 244 L CA -0.082 54.676 54.840 -0.136 0.000 0.864 244 L CB 1.110 43.159 42.059 -0.017 0.000 1.212 244 L HN 0.303 nan 8.230 nan 0.000 0.416 245 G N 1.726 110.259 108.800 -0.446 0.000 2.554 245 G HA2 0.426 4.409 3.960 0.039 0.000 0.306 245 G HA3 0.426 4.409 3.960 0.039 0.000 0.306 245 G C 0.337 174.657 174.900 -0.967 0.000 1.320 245 G CA -0.103 44.710 45.100 -0.479 0.000 0.800 245 G HN 0.746 nan 8.290 nan 0.000 0.481 246 G N -0.378 108.084 108.800 -0.564 0.000 2.475 246 G HA2 -0.111 3.872 3.960 0.039 0.000 0.220 246 G HA3 -0.111 3.872 3.960 0.039 0.000 0.220 246 G C 1.282 176.049 174.900 -0.222 0.000 1.125 246 G CA 1.677 46.562 45.100 -0.359 0.000 0.755 246 G HN 0.482 nan 8.290 nan 0.000 0.565 247 E N 1.129 121.227 120.200 -0.170 0.000 2.077 247 E HA -0.097 4.277 4.350 0.039 0.000 0.193 247 E C 2.117 178.671 176.600 -0.077 0.000 0.989 247 E CA 1.000 57.367 56.400 -0.055 0.000 0.800 247 E CB -0.267 29.432 29.700 -0.001 0.000 0.746 247 E HN 0.463 nan 8.360 nan 0.000 0.452 248 D N -0.074 120.179 120.400 -0.245 0.000 2.178 248 D HA -0.117 4.546 4.640 0.039 0.000 0.202 248 D C 1.771 178.103 176.300 0.053 0.000 0.974 248 D CA 0.643 54.523 54.000 -0.201 0.000 0.841 248 D CB -0.145 40.334 40.800 -0.535 0.000 0.953 248 D HN 0.175 nan 8.370 nan 0.000 0.478 249 F N 1.808 121.786 119.950 0.047 0.000 2.163 249 F HA -0.048 4.501 4.527 0.038 0.000 0.297 249 F C 2.145 178.107 175.800 0.270 0.000 1.094 249 F CA 0.309 58.432 58.000 0.205 0.000 1.290 249 F CB -1.021 38.190 39.000 0.351 0.000 1.017 249 F HN -0.168 nan 8.300 nan 0.000 0.483 250 D N 0.269 120.867 120.400 0.329 0.000 2.117 250 D HA -0.160 4.504 4.640 0.039 0.000 0.197 250 D C 1.925 178.338 176.300 0.188 0.000 0.987 250 D CA 1.094 55.227 54.000 0.222 0.000 0.829 250 D CB -0.562 40.317 40.800 0.130 0.000 0.961 250 D HN 0.122 nan 8.370 nan 0.000 0.460 251 N N 0.649 119.443 118.700 0.157 0.000 2.094 251 N HA -0.137 4.626 4.740 0.039 0.000 0.191 251 N C 1.724 177.332 175.510 0.162 0.000 1.023 251 N CA 0.755 53.883 53.050 0.130 0.000 0.857 251 N CB -0.113 38.440 38.487 0.109 0.000 1.013 251 N HN 0.172 nan 8.380 nan 0.000 0.426 252 R N 0.554 121.189 120.500 0.225 0.000 2.115 252 R HA 0.057 4.420 4.340 0.039 0.000 0.230 252 R C 2.293 178.727 176.300 0.223 0.000 1.111 252 R CA 0.417 56.638 56.100 0.202 0.000 0.976 252 R CB -0.720 29.695 30.300 0.190 0.000 0.870 252 R HN 0.328 nan 8.270 nan 0.000 0.445 253 L N -0.009 121.376 121.223 0.269 0.000 2.072 253 L HA -0.100 4.263 4.340 0.039 0.000 0.205 253 L C 2.450 179.481 176.870 0.268 0.000 1.079 253 L CA 0.687 55.704 54.840 0.294 0.000 0.752 253 L CB -0.412 41.809 42.059 0.270 0.000 0.906 253 L HN -0.101 nan 8.230 nan 0.000 0.436 254 V N 0.042 120.062 119.914 0.177 0.000 2.255 254 V HA -0.315 3.829 4.120 0.039 0.000 0.247 254 V C 2.352 178.490 176.094 0.072 0.000 1.051 254 V CA 1.983 64.341 62.300 0.097 0.000 1.018 254 V CB -0.495 31.362 31.823 0.057 0.000 0.641 254 V HN 0.451 nan 8.190 nan 0.000 0.445 255 E N -0.673 119.585 120.200 0.096 0.000 2.118 255 E HA -0.261 4.113 4.350 0.039 0.000 0.195 255 E C 1.983 178.641 176.600 0.096 0.000 0.992 255 E CA 1.711 58.154 56.400 0.071 0.000 0.804 255 E CB -0.267 29.482 29.700 0.081 0.000 0.741 255 E HN 0.653 nan 8.360 nan 0.000 0.458 256 F N 0.762 120.740 119.950 0.046 0.000 2.113 256 F HA -0.213 4.337 4.527 0.039 0.000 0.297 256 F C 2.065 177.914 175.800 0.080 0.000 1.103 256 F CA 1.196 59.234 58.000 0.062 0.000 1.248 256 F CB -0.474 38.576 39.000 0.082 0.000 0.999 256 F HN 0.016 nan 8.300 nan 0.000 0.475 257 C N -0.297 118.954 119.300 -0.081 0.000 2.435 257 C HA -0.087 4.397 4.460 0.039 0.000 0.279 257 C C 2.882 177.726 174.990 -0.243 0.000 1.321 257 C CA 0.895 59.828 59.018 -0.142 0.000 1.752 257 C CB -1.171 26.604 27.740 0.058 0.000 1.959 257 C HN 0.432 nan 8.230 nan 0.000 0.500 258 V N 0.634 120.440 119.914 -0.180 0.000 2.295 258 V HA -0.242 3.902 4.120 0.039 0.000 0.246 258 V C 3.056 179.079 176.094 -0.119 0.000 1.049 258 V CA 2.668 64.859 62.300 -0.182 0.000 1.024 258 V CB -1.320 30.416 31.823 -0.145 0.000 0.648 258 V HN 0.713 nan 8.190 nan 0.000 0.447 259 Q N -0.391 119.338 119.800 -0.119 0.000 2.119 259 Q HA -0.318 4.045 4.340 0.039 0.000 0.201 259 Q C 1.867 177.797 176.000 -0.117 0.000 0.972 259 Q CA 2.204 57.950 55.803 -0.095 0.000 0.847 259 Q CB -0.962 27.732 28.738 -0.073 0.000 0.903 259 Q HN 0.784 nan 8.270 nan 0.000 0.433 260 D N -1.490 118.770 120.400 -0.233 0.000 2.144 260 D HA -0.101 4.563 4.640 0.039 0.000 0.199 260 D C 1.484 177.803 176.300 0.032 0.000 0.984 260 D CA 1.248 55.146 54.000 -0.169 0.000 0.834 260 D CB -0.241 40.361 40.800 -0.330 0.000 0.955 260 D HN 0.506 nan 8.370 nan 0.000 0.465 261 F N 1.059 120.930 119.950 -0.131 0.000 2.146 261 F HA 0.026 4.574 4.527 0.035 0.000 0.298 261 F C 2.085 177.849 175.800 -0.060 0.000 1.096 261 F CA 1.168 59.103 58.000 -0.107 0.000 1.275 261 F CB -0.013 38.776 39.000 -0.351 0.000 1.008 261 F HN -0.180 nan 8.300 nan 0.000 0.480 262 K N 0.016 120.495 120.400 0.132 0.000 2.063 262 K HA -0.236 4.108 4.320 0.039 0.000 0.208 262 K C 2.499 179.098 176.600 -0.002 0.000 1.048 262 K CA 1.874 58.204 56.287 0.071 0.000 0.928 262 K CB -0.357 32.162 32.500 0.033 0.000 0.713 262 K HN 0.292 nan 8.250 nan 0.000 0.442 263 R N 1.865 122.352 120.500 -0.022 0.000 2.075 263 R HA -0.096 4.268 4.340 0.039 0.000 0.232 263 R C 1.936 178.205 176.300 -0.051 0.000 1.126 263 R CA 1.869 57.951 56.100 -0.030 0.000 0.963 263 R CB -0.784 nan 30.300 nan 0.000 0.858 263 R HN 0.215 nan 8.270 nan 0.000 0.435 264 K N 0.210 120.560 120.400 -0.084 0.000 2.217 264 K HA 0.021 4.364 4.320 0.039 0.000 0.202 264 K C -0.002 176.493 176.600 -0.175 0.000 1.051 264 K CA 1.028 57.243 56.287 -0.119 0.000 0.952 264 K CB 0.350 32.774 32.500 -0.128 0.000 0.736 264 K HN 0.344 nan 8.250 nan 0.000 0.453 265 N N 0.532 119.092 118.700 -0.234 0.000 2.757 265 N HA 0.089 4.853 4.740 0.039 0.000 0.296 265 N C -0.826 174.646 175.510 -0.064 0.000 1.874 265 N CA 0.045 52.964 53.050 -0.218 0.000 0.885 265 N CB 1.300 39.497 38.487 -0.483 0.000 1.242 265 N HN 0.075 nan 8.380 nan 0.000 0.488 266 R N 0.758 121.237 120.500 -0.035 0.000 3.266 266 R HA -0.192 4.172 4.340 0.039 0.000 0.245 266 R C 1.238 177.557 176.300 0.031 0.000 0.941 266 R CA 1.659 57.760 56.100 0.002 0.000 0.638 266 R CB -2.932 27.372 30.300 0.006 0.000 1.019 266 R HN 0.961 nan 8.270 nan 0.000 0.462 267 G N -1.837 106.983 108.800 0.034 0.000 2.143 267 G HA2 -0.253 3.731 3.960 0.039 0.000 0.248 267 G HA3 -0.253 3.731 3.960 0.039 0.000 0.248 267 G C 0.371 175.326 174.900 0.093 0.000 0.991 267 G CA 0.376 45.506 45.100 0.051 0.000 0.689 267 G HN 1.072 nan 8.290 nan 0.000 0.522 268 M N 1.032 120.731 119.600 0.166 0.000 2.251 268 M HA 0.183 4.686 4.480 0.039 0.000 0.346 268 M C 0.040 176.427 176.300 0.145 0.000 1.499 268 M CA 0.083 55.551 55.300 0.279 0.000 1.128 268 M CB 0.494 33.413 32.600 0.533 0.000 1.809 268 M HN 0.167 nan 8.290 nan 0.000 0.464 269 D N 4.546 124.926 120.400 -0.033 0.000 2.428 269 D HA 0.209 4.873 4.640 0.039 0.000 0.221 269 D C 0.758 176.647 176.300 -0.684 0.000 1.123 269 D CA -0.506 53.351 54.000 -0.238 0.000 0.869 269 D CB 0.653 41.384 40.800 -0.114 0.000 1.032 269 D HN 0.545 nan 8.370 nan 0.000 0.506 270 L N 2.230 122.857 121.223 -0.993 0.000 2.456 270 L HA 0.047 4.411 4.340 0.039 0.000 0.224 270 L C 1.861 178.345 176.870 -0.643 0.000 1.148 270 L CA 1.578 55.617 54.840 -1.335 0.000 0.825 270 L CB -1.419 39.920 42.059 -1.201 0.000 0.937 270 L HN 0.348 nan 8.230 nan 0.000 0.450 271 T N -3.443 110.871 114.554 -0.400 0.000 3.007 271 T HA -0.144 4.230 4.350 0.039 0.000 0.270 271 T C 1.770 176.391 174.700 -0.132 0.000 1.107 271 T CA 1.297 63.270 62.100 -0.211 0.000 1.118 271 T CB -1.207 67.574 68.868 -0.146 0.000 0.889 271 T HN 0.647 nan 8.240 nan 0.000 0.506 272 T N -0.810 113.664 114.554 -0.134 0.000 2.995 272 T HA 0.004 4.378 4.350 0.039 0.000 0.269 272 T C 0.934 175.656 174.700 0.037 0.000 1.091 272 T CA 0.334 62.425 62.100 -0.016 0.000 1.128 272 T CB -0.414 68.481 68.868 0.045 0.000 0.891 272 T HN 0.444 nan 8.240 nan 0.000 0.492 273 N N 0.728 119.446 118.700 0.030 0.000 2.501 273 N HA 0.485 5.249 4.740 0.039 0.000 0.245 273 N C 1.133 176.649 175.510 0.009 0.000 0.974 273 N CA 0.204 53.298 53.050 0.073 0.000 0.941 273 N CB 1.602 40.208 38.487 0.198 0.000 1.122 273 N HN 0.255 nan 8.380 nan 0.000 0.507 274 A N 4.757 127.588 122.820 0.018 0.000 1.908 274 A HA -0.146 4.197 4.320 0.039 0.000 0.218 274 A C 2.177 179.763 177.584 0.004 0.000 1.181 274 A CA 1.091 53.134 52.037 0.011 0.000 0.627 274 A CB -0.166 18.853 19.000 0.030 0.000 0.818 274 A HN 0.704 nan 8.150 nan 0.000 0.445 275 R N -0.775 119.734 120.500 0.014 0.000 2.073 275 R HA -0.115 4.249 4.340 0.039 0.000 0.234 275 R C 2.521 178.820 176.300 -0.002 0.000 1.134 275 R CA 1.376 57.482 56.100 0.010 0.000 0.952 275 R CB -0.585 29.727 30.300 0.020 0.000 0.850 275 R HN 0.535 nan 8.270 nan 0.000 0.433 276 A N 1.039 123.857 122.820 -0.003 0.000 1.877 276 A HA -0.163 4.180 4.320 0.039 0.000 0.216 276 A C 2.096 179.625 177.584 -0.091 0.000 1.186 276 A CA 1.041 53.057 52.037 -0.036 0.000 0.620 276 A CB -0.517 18.471 19.000 -0.019 0.000 0.822 276 A HN 0.243 nan 8.150 nan 0.000 0.443 277 L N -0.542 120.619 121.223 -0.102 0.000 2.083 277 L HA -0.087 4.277 4.340 0.039 0.000 0.209 277 L C 2.367 179.200 176.870 -0.062 0.000 1.083 277 L CA 2.224 56.999 54.840 -0.108 0.000 0.752 277 L CB -0.550 41.451 42.059 -0.097 0.000 0.899 277 L HN 0.362 nan 8.230 nan 0.000 0.433 278 R N -0.065 120.411 120.500 -0.040 0.000 2.075 278 R HA -0.076 4.288 4.340 0.039 0.000 0.232 278 R C 2.377 178.662 176.300 -0.024 0.000 1.126 278 R CA 1.550 57.633 56.100 -0.029 0.000 0.963 278 R CB -0.378 29.908 30.300 -0.023 0.000 0.858 278 R HN 0.334 nan 8.270 nan 0.000 0.435 279 R N -0.301 120.187 120.500 -0.020 0.000 2.081 279 R HA -0.123 4.241 4.340 0.039 0.000 0.235 279 R C 2.155 178.457 176.300 0.003 0.000 1.131 279 R CA 1.523 57.621 56.100 -0.004 0.000 0.960 279 R CB -0.603 29.700 30.300 0.005 0.000 0.856 279 R HN 0.173 nan 8.270 nan 0.000 0.436 280 L N 1.147 122.358 121.223 -0.019 0.000 2.027 280 L HA -0.154 4.209 4.340 0.039 0.000 0.206 280 L C 2.449 179.328 176.870 0.014 0.000 1.074 280 L CA 1.734 56.568 54.840 -0.010 0.000 0.745 280 L CB -0.434 41.572 42.059 -0.089 0.000 0.898 280 L HN 0.003 nan 8.230 nan 0.000 0.433 281 R N -1.323 119.175 120.500 -0.002 0.000 2.091 281 R HA -0.170 4.194 4.340 0.039 0.000 0.238 281 R C 2.038 178.348 176.300 0.017 0.000 1.136 281 R CA 2.017 58.124 56.100 0.012 0.000 0.959 281 R CB -0.465 29.833 30.300 -0.003 0.000 0.856 281 R HN 0.410 nan 8.270 nan 0.000 0.437 282 T N 0.892 115.448 114.554 0.004 0.000 2.746 282 T HA -0.116 4.257 4.350 0.039 0.000 0.267 282 T C 1.687 176.398 174.700 0.018 0.000 1.039 282 T CA 1.128 63.230 62.100 0.003 0.000 1.142 282 T CB -0.068 68.795 68.868 -0.009 0.000 0.866 282 T HN 0.289 nan 8.240 nan 0.000 0.444 283 Q N -0.056 119.763 119.800 0.032 0.000 2.245 283 Q HA 0.042 4.405 4.340 0.039 0.000 0.201 283 Q C 2.651 178.682 176.000 0.052 0.000 0.955 283 Q CA 0.626 56.456 55.803 0.045 0.000 0.870 283 Q CB -0.665 28.114 28.738 0.068 0.000 0.945 283 Q HN 0.541 nan 8.270 nan 0.000 0.461 284 C N 0.721 120.058 119.300 0.062 0.000 2.446 284 C HA -0.112 4.371 4.460 0.039 0.000 0.277 284 C C 2.685 177.696 174.990 0.035 0.000 1.275 284 C CA 0.973 60.034 59.018 0.072 0.000 1.727 284 C CB -0.565 27.235 27.740 0.101 0.000 2.010 284 C HN 0.572 nan 8.230 nan 0.000 0.486 285 E N 1.366 121.587 120.200 0.034 0.000 2.058 285 E HA -0.233 4.141 4.350 0.039 0.000 0.194 285 E C 2.236 178.832 176.600 -0.007 0.000 0.997 285 E CA 1.613 58.028 56.400 0.024 0.000 0.801 285 E CB -0.384 29.336 29.700 0.034 0.000 0.746 285 E HN 0.500 nan 8.360 nan 0.000 0.450 286 R N -0.432 120.066 120.500 -0.004 0.000 2.073 286 R HA -0.099 4.264 4.340 0.039 0.000 0.234 286 R C 2.298 178.577 176.300 -0.034 0.000 1.134 286 R CA 1.567 57.659 56.100 -0.014 0.000 0.952 286 R CB -0.500 29.800 30.300 0.000 0.000 0.850 286 R HN 0.293 nan 8.270 nan 0.000 0.433 287 A N 1.094 123.896 122.820 -0.031 0.000 1.902 287 A HA -0.225 4.119 4.320 0.039 0.000 0.217 287 A C 2.057 179.552 177.584 -0.148 0.000 1.181 287 A CA 1.718 53.723 52.037 -0.054 0.000 0.623 287 A CB -0.543 18.450 19.000 -0.011 0.000 0.818 287 A HN 0.380 nan 8.150 nan 0.000 0.443 288 K N -0.380 119.890 120.400 -0.217 0.000 2.032 288 K HA -0.189 4.154 4.320 0.039 0.000 0.209 288 K C 2.274 178.707 176.600 -0.278 0.000 1.048 288 K CA 1.597 57.616 56.287 -0.446 0.000 0.927 288 K CB -0.214 32.076 32.500 -0.351 0.000 0.712 288 K HN 0.445 nan 8.250 nan 0.000 0.441 289 R N -0.187 120.233 120.500 -0.133 0.000 2.081 289 R HA -0.078 4.285 4.340 0.039 0.000 0.235 289 R C 2.378 178.636 176.300 -0.071 0.000 1.131 289 R CA 1.972 58.026 56.100 -0.077 0.000 0.960 289 R CB -0.461 29.809 30.300 -0.050 0.000 0.856 289 R HN 0.262 nan 8.270 nan 0.000 0.436 290 T N 1.545 116.056 114.554 -0.072 0.000 2.788 290 T HA -0.081 4.292 4.350 0.039 0.000 0.268 290 T C 1.638 176.305 174.700 -0.056 0.000 1.044 290 T CA 0.987 63.056 62.100 -0.052 0.000 1.139 290 T CB -0.085 68.759 68.868 -0.040 0.000 0.867 290 T HN 0.157 nan 8.240 nan 0.000 0.454 291 L N 0.952 122.117 121.223 -0.097 0.000 2.622 291 L HA 0.043 4.406 4.340 0.039 0.000 0.233 291 L C 2.312 179.162 176.870 -0.033 0.000 1.156 291 L CA 0.404 55.197 54.840 -0.078 0.000 0.866 291 L CB -0.308 41.669 42.059 -0.136 0.000 0.980 291 L HN 0.198 nan 8.230 nan 0.000 0.448 292 S N -1.676 114.002 115.700 -0.037 0.000 2.501 292 S HA 0.005 4.498 4.470 0.039 0.000 0.220 292 S C 1.964 176.560 174.600 -0.007 0.000 0.997 292 S CA 0.567 58.763 58.200 -0.007 0.000 0.919 292 S CB 0.361 63.558 63.200 -0.005 0.000 0.778 292 S HN 0.301 nan 8.310 nan 0.000 0.523 293 S N 0.024 115.716 115.700 -0.012 0.000 2.554 293 S HA 0.357 4.851 4.470 0.039 0.000 0.227 293 S C 0.514 175.110 174.600 -0.007 0.000 1.050 293 S CA -0.270 57.925 58.200 -0.009 0.000 0.927 293 S CB 0.588 63.781 63.200 -0.011 0.000 0.859 293 S HN 0.220 nan 8.310 nan 0.000 0.494 294 S N 0.593 116.288 115.700 -0.008 0.000 2.638 294 S HA 0.397 4.890 4.470 0.039 0.000 0.302 294 S C 0.957 175.558 174.600 0.002 0.000 1.096 294 S CA -0.472 57.725 58.200 -0.004 0.000 0.953 294 S CB 1.780 64.976 63.200 -0.007 0.000 1.107 294 S HN 0.438 nan 8.310 nan 0.000 0.503 295 T N -0.966 113.591 114.554 0.006 0.000 3.044 295 T HA 0.235 4.609 4.350 0.039 0.000 0.250 295 T C 0.065 174.773 174.700 0.014 0.000 1.081 295 T CA 0.126 62.235 62.100 0.014 0.000 1.040 295 T CB 0.079 68.954 68.868 0.012 0.000 0.962 295 T HN 0.355 nan 8.240 nan 0.000 0.506 296 Q N 0.527 120.331 119.800 0.007 0.000 2.347 296 Q HA 0.784 5.148 4.340 0.039 0.000 0.271 296 Q C -1.395 174.606 176.000 0.001 0.000 1.064 296 Q CA -0.636 55.172 55.803 0.007 0.000 0.800 296 Q CB 2.464 31.207 28.738 0.008 0.000 1.304 296 Q HN 0.402 nan 8.270 nan 0.000 0.438 297 A N 1.263 124.085 122.820 0.004 0.000 2.435 297 A HA 0.872 5.216 4.320 0.039 0.000 0.304 297 A C -0.837 176.757 177.584 0.017 0.000 1.064 297 A CA -0.517 51.521 52.037 0.002 0.000 0.727 297 A CB 1.689 20.680 19.000 -0.015 0.000 1.284 297 A HN 0.521 nan 8.150 nan 0.000 0.415 298 T N 1.984 116.548 114.554 0.016 0.000 2.848 298 T HA 0.551 4.925 4.350 0.039 0.000 0.285 298 T C -0.583 174.134 174.700 0.028 0.000 0.995 298 T CA -0.002 62.109 62.100 0.018 0.000 0.970 298 T CB 0.743 69.614 68.868 0.005 0.000 0.976 298 T HN 0.446 nan 8.240 nan 0.000 0.441 299 I N 3.255 123.849 120.570 0.040 0.000 2.339 299 I HA 0.348 4.542 4.170 0.039 0.000 0.290 299 I C -0.018 176.117 176.117 0.029 0.000 0.994 299 I CA -0.519 60.823 61.300 0.069 0.000 1.191 299 I CB 1.032 39.126 38.000 0.157 0.000 1.343 299 I HN 0.432 nan 8.210 nan 0.000 0.458 300 E N 8.304 128.532 120.200 0.046 0.000 2.244 300 E HA 0.515 4.889 4.350 0.039 0.000 0.260 300 E C -1.172 175.474 176.600 0.078 0.000 0.884 300 E CA -0.550 55.870 56.400 0.033 0.000 0.777 300 E CB 2.832 32.540 29.700 0.014 0.000 1.197 300 E HN 0.464 nan 8.360 nan 0.000 0.416 301 L N 3.645 124.942 121.223 0.124 0.000 2.457 301 L HA 0.204 4.567 4.340 0.039 0.000 0.266 301 L C 0.029 176.986 176.870 0.145 0.000 0.979 301 L CA -0.881 54.043 54.840 0.140 0.000 0.857 301 L CB 1.566 43.733 42.059 0.180 0.000 1.213 301 L HN 0.447 nan 8.230 nan 0.000 0.418 302 D N 1.613 122.073 120.400 0.099 0.000 2.372 302 D HA -0.039 4.625 4.640 0.039 0.000 0.243 302 D C 0.620 176.981 176.300 0.101 0.000 1.121 302 D CA -0.044 54.010 54.000 0.091 0.000 0.898 302 D CB 1.747 42.583 40.800 0.059 0.000 1.202 302 D HN 0.495 nan 8.370 nan 0.000 0.428 303 S N 1.166 116.930 115.700 0.107 0.000 3.491 303 S HA -0.228 4.266 4.470 0.039 0.000 0.371 303 S C 0.811 175.478 174.600 0.112 0.000 0.980 303 S CA 0.418 58.678 58.200 0.100 0.000 1.204 303 S CB -1.371 61.865 63.200 0.061 0.000 0.915 303 S HN 0.541 nan 8.310 nan 0.000 0.482 304 L N 1.077 122.400 121.223 0.166 0.000 1.994 304 L HA 0.260 4.623 4.340 0.039 0.000 0.208 304 L C 0.550 177.493 176.870 0.121 0.000 1.071 304 L CA 2.135 57.051 54.840 0.126 0.000 0.745 304 L CB -0.091 42.049 42.059 0.136 0.000 0.892 304 L HN 0.757 nan 8.230 nan 0.000 0.431 305 Y N -0.500 119.798 120.300 -0.003 0.000 2.361 305 Y HA 0.368 4.933 4.550 0.024 0.000 0.328 305 Y C 0.251 176.215 175.900 0.106 0.000 1.044 305 Y CA -1.293 56.781 58.100 -0.045 0.000 1.085 305 Y CB 0.922 39.187 38.460 -0.324 0.000 1.194 305 Y HN 0.325 nan 8.280 nan 0.000 0.438 306 E N 4.084 124.064 120.200 -0.367 0.000 2.476 306 E HA -0.222 4.152 4.350 0.039 0.000 0.251 306 E C 1.070 177.638 176.600 -0.053 0.000 1.130 306 E CA 1.605 57.845 56.400 -0.267 0.000 0.736 306 E CB -1.205 28.290 29.700 -0.342 0.000 1.298 306 E HN 1.359 nan 8.360 nan 0.000 0.400 307 G N -0.926 107.872 108.800 -0.002 0.000 2.189 307 G HA2 -0.340 3.644 3.960 0.039 0.000 0.267 307 G HA3 -0.340 3.644 3.960 0.039 0.000 0.267 307 G C 0.357 175.310 174.900 0.089 0.000 0.975 307 G CA 0.297 45.420 45.100 0.039 0.000 0.644 307 G HN 0.425 nan 8.290 nan 0.000 0.537 308 I N 2.063 122.731 120.570 0.163 0.000 2.416 308 I HA 0.229 4.422 4.170 0.039 0.000 0.288 308 I C -0.004 176.276 176.117 0.272 0.000 1.051 308 I CA -0.688 60.739 61.300 0.211 0.000 1.375 308 I CB 0.630 38.785 38.000 0.259 0.000 1.407 308 I HN -0.015 nan 8.210 nan 0.000 0.516 309 D N 5.697 126.207 120.400 0.184 0.000 2.372 309 D HA 0.101 4.765 4.640 0.039 0.000 0.243 309 D C -0.843 175.622 176.300 0.276 0.000 1.121 309 D CA 0.324 54.438 54.000 0.190 0.000 0.898 309 D CB 1.136 41.995 40.800 0.099 0.000 1.202 309 D HN 0.330 nan 8.370 nan 0.000 0.428 310 Y N 0.145 120.541 120.300 0.161 0.000 2.406 310 Y HA 0.466 5.028 4.550 0.021 0.000 0.340 310 Y C -0.735 175.229 175.900 0.106 0.000 0.975 310 Y CA -0.596 57.607 58.100 0.172 0.000 1.056 310 Y CB 1.226 39.878 38.460 0.320 0.000 1.210 310 Y HN 0.455 nan 8.280 nan 0.000 0.448 311 S N 3.983 119.296 115.700 -0.644 0.000 2.546 311 S HA 0.934 5.427 4.470 0.039 0.000 0.272 311 S C -1.480 172.763 174.600 -0.595 0.000 1.140 311 S CA -0.090 57.822 58.200 -0.479 0.000 0.920 311 S CB 0.838 63.920 63.200 -0.196 0.000 1.083 311 S HN 1.518 nan 8.310 nan 0.000 0.476 312 V N -0.358 119.341 119.914 -0.358 0.000 3.188 312 V HA 0.993 5.137 4.120 0.039 0.000 0.305 312 V C -0.456 175.633 176.094 -0.008 0.000 1.232 312 V CA -0.681 61.528 62.300 -0.153 0.000 1.043 312 V CB 1.455 33.246 31.823 -0.054 0.000 1.068 312 V HN 1.924 nan 8.190 nan 0.000 0.439 313 A N 2.926 125.777 122.820 0.052 0.000 2.291 313 A HA 0.884 5.228 4.320 0.039 0.000 0.311 313 A C -0.788 176.850 177.584 0.091 0.000 1.224 313 A CA -0.393 51.677 52.037 0.055 0.000 0.821 313 A CB 0.423 19.444 19.000 0.034 0.000 1.172 313 A HN 0.950 nan 8.150 nan 0.000 0.494 314 I N 3.081 123.696 120.570 0.075 0.000 2.355 314 I HA 0.277 4.471 4.170 0.039 0.000 0.288 314 I C 0.695 176.828 176.117 0.026 0.000 0.999 314 I CA -0.315 61.017 61.300 0.053 0.000 1.163 314 I CB 1.989 40.036 38.000 0.079 0.000 1.316 314 I HN 0.731 nan 8.210 nan 0.000 0.454 315 S N 5.780 121.487 115.700 0.013 0.000 2.632 315 S HA 0.372 4.865 4.470 0.039 0.000 0.271 315 S C 1.079 175.711 174.600 0.054 0.000 1.260 315 S CA -0.663 57.550 58.200 0.022 0.000 1.010 315 S CB 1.920 65.126 63.200 0.011 0.000 0.965 315 S HN 0.753 nan 8.310 nan 0.000 0.534 316 R N 0.746 121.286 120.500 0.067 0.000 2.081 316 R HA -0.114 4.250 4.340 0.039 0.000 0.235 316 R C 2.297 178.676 176.300 0.131 0.000 1.131 316 R CA 1.552 57.729 56.100 0.127 0.000 0.960 316 R CB -1.096 29.258 30.300 0.090 0.000 0.856 316 R HN 0.859 nan 8.270 nan 0.000 0.436 317 A N 1.390 124.245 122.820 0.059 0.000 1.883 317 A HA -0.244 4.099 4.320 0.039 0.000 0.217 317 A C 2.192 179.771 177.584 -0.008 0.000 1.186 317 A CA 1.726 53.776 52.037 0.022 0.000 0.624 317 A CB -0.664 18.339 19.000 0.003 0.000 0.822 317 A HN 0.493 nan 8.150 nan 0.000 0.444 318 R N -1.603 118.882 120.500 -0.025 0.000 2.073 318 R HA -0.175 4.188 4.340 0.039 0.000 0.234 318 R C 1.984 178.231 176.300 -0.088 0.000 1.134 318 R CA 2.044 58.081 56.100 -0.105 0.000 0.952 318 R CB -0.597 29.599 30.300 -0.174 0.000 0.850 318 R HN 0.455 nan 8.270 nan 0.000 0.433 319 F N 1.928 121.807 119.950 -0.118 0.000 2.095 319 F HA -0.137 4.415 4.527 0.041 0.000 0.298 319 F C 1.787 177.537 175.800 -0.082 0.000 1.104 319 F CA 2.031 59.982 58.000 -0.082 0.000 1.232 319 F CB -0.323 38.672 39.000 -0.009 0.000 0.987 319 F HN 0.136 nan 8.300 nan 0.000 0.475 320 E N -0.021 120.070 120.200 -0.181 0.000 2.085 320 E HA -0.232 4.141 4.350 0.039 0.000 0.194 320 E C 2.314 178.749 176.600 -0.276 0.000 0.994 320 E CA 1.541 57.849 56.400 -0.155 0.000 0.801 320 E CB -0.383 29.357 29.700 0.067 0.000 0.743 320 E HN 0.690 nan 8.360 nan 0.000 0.453 321 E N 0.982 121.060 120.200 -0.203 0.000 2.152 321 E HA -0.080 4.294 4.350 0.039 0.000 0.192 321 E C 1.866 178.314 176.600 -0.254 0.000 0.983 321 E CA 0.746 57.031 56.400 -0.191 0.000 0.818 321 E CB -0.742 28.882 29.700 -0.127 0.000 0.758 321 E HN 0.182 nan 8.360 nan 0.000 0.467 322 L N -0.597 120.448 121.223 -0.296 0.000 2.217 322 L HA -0.046 4.318 4.340 0.039 0.000 0.211 322 L C 1.503 178.155 176.870 -0.363 0.000 1.107 322 L CA 0.840 55.523 54.840 -0.263 0.000 0.783 322 L CB 0.178 42.131 42.059 -0.177 0.000 0.919 322 L HN 0.461 nan 8.230 nan 0.000 0.442 323 C N -1.042 117.883 119.300 -0.625 0.000 2.994 323 C HA 0.411 4.895 4.460 0.039 0.000 0.284 323 C C 2.453 176.919 174.990 -0.874 0.000 1.404 323 C CA -0.497 58.032 59.018 -0.816 0.000 1.775 323 C CB -0.846 26.092 27.740 -1.336 0.000 2.458 323 C HN 0.488 nan 8.230 nan 0.000 0.593 324 A N 2.881 125.380 122.820 -0.535 0.000 1.884 324 A HA -0.281 4.062 4.320 0.039 0.000 0.219 324 A C 2.063 179.521 177.584 -0.210 0.000 1.197 324 A CA 2.668 54.529 52.037 -0.294 0.000 0.637 324 A CB -0.549 18.337 19.000 -0.190 0.000 0.827 324 A HN 0.681 nan 8.150 nan 0.000 0.450 325 D N -1.449 118.795 120.400 -0.261 0.000 2.117 325 D HA -0.220 4.443 4.640 0.039 0.000 0.197 325 D C 1.694 177.938 176.300 -0.094 0.000 0.987 325 D CA 1.629 55.511 54.000 -0.197 0.000 0.829 325 D CB -0.809 39.824 40.800 -0.279 0.000 0.961 325 D HN 0.495 nan 8.370 nan 0.000 0.460 326 Y N 0.419 120.636 120.300 -0.139 0.000 2.145 326 Y HA -0.015 4.558 4.550 0.038 0.000 0.286 326 Y C 2.601 178.525 175.900 0.040 0.000 1.145 326 Y CA 0.379 58.452 58.100 -0.045 0.000 1.148 326 Y CB -1.091 37.358 38.460 -0.018 0.000 0.981 326 Y HN 0.009 nan 8.280 nan 0.000 0.507 327 F N -0.494 119.450 119.950 -0.009 0.000 2.234 327 F HA -0.176 4.374 4.527 0.039 0.000 0.299 327 F C 2.301 178.069 175.800 -0.053 0.000 1.087 327 F CA 0.538 58.482 58.000 -0.094 0.000 1.340 327 F CB -0.194 38.699 39.000 -0.179 0.000 1.031 327 F HN -0.049 nan 8.300 nan 0.000 0.500 328 R N 0.213 120.790 120.500 0.128 0.000 2.153 328 R HA 0.004 4.368 4.340 0.039 0.000 0.218 328 R C 2.210 178.544 176.300 0.056 0.000 1.072 328 R CA 0.782 56.920 56.100 0.063 0.000 0.990 328 R CB -0.304 30.010 30.300 0.023 0.000 0.889 328 R HN 0.153 nan 8.270 nan 0.000 0.452 329 A N 0.025 122.891 122.820 0.077 0.000 2.167 329 A HA -0.056 4.288 4.320 0.039 0.000 0.214 329 A C 1.928 179.558 177.584 0.077 0.000 1.151 329 A CA 1.040 53.127 52.037 0.083 0.000 0.735 329 A CB -0.305 18.767 19.000 0.118 0.000 0.802 329 A HN 0.136 nan 8.150 nan 0.000 0.467 330 T N -0.131 114.439 114.554 0.026 0.000 2.915 330 T HA 0.011 4.385 4.350 0.039 0.000 0.269 330 T C 1.552 176.398 174.700 0.244 0.000 1.071 330 T CA 1.187 63.263 62.100 -0.040 0.000 1.132 330 T CB -0.349 68.504 68.868 -0.025 0.000 0.878 330 T HN 0.448 nan 8.240 nan 0.000 0.479 331 L N 0.007 121.290 121.223 0.100 0.000 2.307 331 L HA 0.236 4.599 4.340 0.039 0.000 0.211 331 L C 2.924 179.739 176.870 -0.093 0.000 1.099 331 L CA 0.573 55.375 54.840 -0.063 0.000 0.816 331 L CB -0.496 41.431 42.059 -0.220 0.000 0.952 331 L HN 0.174 nan 8.230 nan 0.000 0.455 332 A N 1.363 124.190 122.820 0.011 0.000 1.865 332 A HA -0.115 4.229 4.320 0.039 0.000 0.217 332 A C -0.120 177.486 177.584 0.037 0.000 1.191 332 A CA 1.644 53.691 52.037 0.017 0.000 0.623 332 A CB -1.769 17.259 19.000 0.046 0.000 0.826 332 A HN 0.257 nan 8.150 nan 0.000 0.444 333 P HA -0.056 nan 4.420 nan 0.000 0.222 333 P C 1.421 178.735 177.300 0.024 0.000 1.147 333 P CA 0.937 64.061 63.100 0.040 0.000 0.790 333 P CB -0.064 31.634 31.700 -0.003 0.000 0.780 334 V N 0.150 120.095 119.914 0.051 0.000 2.323 334 V HA -0.219 3.924 4.120 0.039 0.000 0.244 334 V C 2.216 178.340 176.094 0.050 0.000 1.041 334 V CA 1.803 64.146 62.300 0.072 0.000 1.025 334 V CB -1.200 30.649 31.823 0.043 0.000 0.656 334 V HN 0.154 nan 8.190 nan 0.000 0.451 335 E N 0.343 120.519 120.200 -0.040 0.000 2.110 335 E HA -0.282 4.091 4.350 0.039 0.000 0.193 335 E C 2.166 178.802 176.600 0.060 0.000 0.988 335 E CA 1.468 57.897 56.400 0.048 0.000 0.804 335 E CB -0.182 29.525 29.700 0.012 0.000 0.745 335 E HN 0.483 nan 8.360 nan 0.000 0.458 336 K N 1.163 121.585 120.400 0.036 0.000 2.057 336 K HA -0.160 4.184 4.320 0.039 0.000 0.207 336 K C 2.072 178.695 176.600 0.039 0.000 1.049 336 K CA 1.589 57.895 56.287 0.032 0.000 0.931 336 K CB -0.318 32.194 32.500 0.019 0.000 0.714 336 K HN 0.169 nan 8.250 nan 0.000 0.440 337 V N -1.031 118.912 119.914 0.049 0.000 2.453 337 V HA -0.096 4.048 4.120 0.039 0.000 0.247 337 V C 2.140 178.277 176.094 0.073 0.000 1.048 337 V CA 1.450 63.783 62.300 0.055 0.000 1.049 337 V CB -0.690 31.167 31.823 0.056 0.000 0.672 337 V HN 0.230 nan 8.190 nan 0.000 0.457 338 L N 0.146 121.427 121.223 0.097 0.000 2.046 338 L HA -0.138 4.226 4.340 0.039 0.000 0.208 338 L C 2.791 179.701 176.870 0.067 0.000 1.077 338 L CA 2.396 57.295 54.840 0.099 0.000 0.747 338 L CB -0.647 41.492 42.059 0.133 0.000 0.896 338 L HN 0.355 nan 8.230 nan 0.000 0.432 339 K N 0.332 120.768 120.400 0.060 0.000 2.002 339 K HA -0.203 4.141 4.320 0.039 0.000 0.209 339 K C 1.742 178.364 176.600 0.037 0.000 1.048 339 K CA 1.849 58.163 56.287 0.044 0.000 0.930 339 K CB -0.066 32.458 32.500 0.040 0.000 0.714 339 K HN 0.128 nan 8.250 nan 0.000 0.438 340 D N 0.022 120.444 120.400 0.036 0.000 2.158 340 D HA -0.169 4.495 4.640 0.039 0.000 0.197 340 D C 1.450 177.769 176.300 0.033 0.000 0.995 340 D CA 1.575 55.594 54.000 0.031 0.000 0.846 340 D CB -0.160 40.658 40.800 0.030 0.000 0.941 340 D HN 0.415 nan 8.370 nan 0.000 0.456 341 A N -0.440 122.403 122.820 0.038 0.000 2.275 341 A HA 0.431 4.775 4.320 0.039 0.000 0.212 341 A C 1.524 179.128 177.584 0.033 0.000 1.201 341 A CA 0.778 52.837 52.037 0.038 0.000 0.843 341 A CB -0.203 18.824 19.000 0.045 0.000 0.873 341 A HN 0.213 nan 8.150 nan 0.000 0.492 342 G N -0.534 108.285 108.800 0.032 0.000 2.350 342 G HA2 -0.241 3.742 3.960 0.039 0.000 0.298 342 G HA3 -0.241 3.742 3.960 0.039 0.000 0.298 342 G C -0.160 174.755 174.900 0.025 0.000 1.037 342 G CA 0.769 45.885 45.100 0.026 0.000 1.074 342 G HN 0.604 nan 8.290 nan 0.000 0.511 343 M N 0.168 119.786 119.600 0.031 0.000 2.464 343 M HA 0.397 4.900 4.480 0.039 0.000 0.308 343 M C -0.817 175.498 176.300 0.026 0.000 1.127 343 M CA -0.923 54.394 55.300 0.028 0.000 0.913 343 M CB 1.565 34.187 32.600 0.037 0.000 1.689 343 M HN 0.233 nan 8.290 nan 0.000 0.445 344 D N 2.627 123.031 120.400 0.008 0.000 2.225 344 D HA 0.163 4.827 4.640 0.039 0.000 0.249 344 D C 0.533 176.825 176.300 -0.014 0.000 1.052 344 D CA -0.021 53.972 54.000 -0.012 0.000 0.909 344 D CB 1.468 42.253 40.800 -0.026 0.000 1.186 344 D HN 0.739 nan 8.370 nan 0.000 0.431 345 K N 2.502 122.862 120.400 -0.067 0.000 2.152 345 K HA -0.169 4.175 4.320 0.039 0.000 0.206 345 K C 1.486 178.091 176.600 0.007 0.000 1.048 345 K CA 0.883 57.115 56.287 -0.093 0.000 0.933 345 K CB 0.005 32.176 32.500 -0.549 0.000 0.721 345 K HN 0.175 nan 8.250 nan 0.000 0.447 346 R N 0.958 121.428 120.500 -0.050 0.000 2.285 346 R HA 0.074 4.438 4.340 0.039 0.000 0.213 346 R C 1.773 178.047 176.300 -0.044 0.000 1.068 346 R CA 1.040 57.123 56.100 -0.029 0.000 1.004 346 R CB 0.002 30.276 30.300 -0.044 0.000 0.873 346 R HN 0.217 nan 8.270 nan 0.000 0.467 347 S N -0.476 115.186 115.700 -0.064 0.000 2.496 347 S HA 0.071 4.564 4.470 0.039 0.000 0.224 347 S C 0.421 174.821 174.600 -0.332 0.000 0.996 347 S CA 0.028 58.136 58.200 -0.152 0.000 0.927 347 S CB 0.383 63.531 63.200 -0.086 0.000 0.774 347 S HN -0.043 nan 8.310 nan 0.000 0.524 348 V N 2.935 122.754 119.914 -0.157 0.000 2.479 348 V HA 0.071 4.215 4.120 0.039 0.000 0.281 348 V C 0.830 176.781 176.094 -0.237 0.000 1.031 348 V CA 0.221 62.429 62.300 -0.154 0.000 1.038 348 V CB 0.311 32.171 31.823 0.062 0.000 0.981 348 V HN 0.457 nan 8.190 nan 0.000 0.478 349 H N 1.271 120.333 119.070 -0.014 0.000 2.465 349 H HA 0.168 4.748 4.556 0.039 0.000 0.289 349 H C -0.032 175.250 175.328 -0.077 0.000 1.022 349 H CA 0.596 56.623 56.048 -0.035 0.000 1.340 349 H CB 0.449 30.196 29.762 -0.024 0.000 1.437 349 H HN 0.611 nan 8.280 nan 0.000 0.539 350 D N 0.591 120.988 120.400 -0.006 0.000 2.896 350 D HA 0.244 4.907 4.640 0.039 0.000 0.241 350 D C -1.012 175.174 176.300 -0.190 0.000 1.188 350 D CA -0.369 53.572 54.000 -0.098 0.000 0.879 350 D CB 3.364 44.128 40.800 -0.060 0.000 1.553 350 D HN -0.140 nan 8.370 nan 0.000 0.515 351 V N 2.068 121.807 119.914 -0.292 0.000 2.334 351 V HA 0.260 4.404 4.120 0.039 0.000 0.281 351 V C 0.100 176.049 176.094 -0.242 0.000 1.016 351 V CA -0.691 61.398 62.300 -0.352 0.000 0.832 351 V CB 1.659 33.094 31.823 -0.646 0.000 0.999 351 V HN 0.312 nan 8.190 nan 0.000 0.439 352 V N 6.633 126.463 119.914 -0.139 0.000 2.370 352 V HA 0.429 4.572 4.120 0.039 0.000 0.283 352 V C 0.005 176.108 176.094 0.015 0.000 1.023 352 V CA -0.579 61.645 62.300 -0.127 0.000 0.857 352 V CB 1.608 33.379 31.823 -0.087 0.000 0.985 352 V HN 0.627 nan 8.190 nan 0.000 0.443 353 L N 5.940 127.165 121.223 0.003 0.000 2.260 353 L HA 0.584 4.947 4.340 0.039 0.000 0.289 353 L C -0.478 176.483 176.870 0.151 0.000 1.057 353 L CA -0.249 54.655 54.840 0.107 0.000 0.811 353 L CB 1.110 43.194 42.059 0.042 0.000 1.184 353 L HN 0.386 nan 8.230 nan 0.000 0.429 354 V N 1.689 121.721 119.914 0.197 0.000 2.914 354 V HA 0.903 5.047 4.120 0.039 0.000 0.314 354 V C 0.245 176.436 176.094 0.162 0.000 1.084 354 V CA -0.580 61.812 62.300 0.154 0.000 0.963 354 V CB 1.833 33.729 31.823 0.122 0.000 1.025 354 V HN 0.962 nan 8.190 nan 0.000 0.432 355 G N 2.184 111.054 108.800 0.116 0.000 2.895 355 G HA2 0.191 4.175 3.960 0.039 0.000 0.686 355 G HA3 0.191 4.175 3.960 0.039 0.000 0.686 355 G C 0.704 175.666 174.900 0.104 0.000 1.108 355 G CA -0.069 45.097 45.100 0.110 0.000 0.761 355 G HN 1.482 nan 8.290 nan 0.000 0.611 356 G N 0.376 109.213 108.800 0.061 0.000 2.475 356 G HA2 -0.046 3.938 3.960 0.039 0.000 0.220 356 G HA3 -0.046 3.938 3.960 0.039 0.000 0.220 356 G C 1.999 176.952 174.900 0.088 0.000 1.125 356 G CA 1.981 47.100 45.100 0.031 0.000 0.755 356 G HN 1.449 nan 8.290 nan 0.000 0.565 357 S N 0.278 116.069 115.700 0.152 0.000 2.555 357 S HA -0.065 4.429 4.470 0.039 0.000 0.230 357 S C 2.415 177.151 174.600 0.227 0.000 0.978 357 S CA 1.397 59.748 58.200 0.251 0.000 0.934 357 S CB -0.221 63.200 63.200 0.368 0.000 0.766 357 S HN 0.716 nan 8.310 nan 0.000 0.533 358 T N -0.217 114.452 114.554 0.192 0.000 3.160 358 T HA 0.138 4.512 4.350 0.039 0.000 0.257 358 T C 1.391 176.133 174.700 0.070 0.000 1.147 358 T CA 0.177 62.372 62.100 0.158 0.000 1.064 358 T CB -0.183 68.808 68.868 0.204 0.000 0.949 358 T HN 0.261 nan 8.240 nan 0.000 0.526 359 R N 0.288 120.829 120.500 0.069 0.000 2.276 359 R HA 0.280 4.643 4.340 0.039 0.000 0.203 359 R C 0.314 176.627 176.300 0.023 0.000 1.017 359 R CA 0.152 56.274 56.100 0.036 0.000 1.010 359 R CB -0.271 30.048 30.300 0.032 0.000 0.900 359 R HN 0.470 nan 8.270 nan 0.000 0.469 360 I N 2.720 123.310 120.570 0.033 0.000 2.581 360 I HA -0.004 4.190 4.170 0.039 0.000 0.285 360 I C -1.496 174.572 176.117 -0.082 0.000 1.129 360 I CA -1.544 59.759 61.300 0.006 0.000 1.397 360 I CB 0.964 38.970 38.000 0.010 0.000 1.399 360 I HN -0.185 nan 8.210 nan 0.000 0.537 361 P HA -0.232 nan 4.420 nan 0.000 0.216 361 P C 1.534 178.754 177.300 -0.134 0.000 1.154 361 P CA 1.184 64.241 63.100 -0.072 0.000 0.865 361 P CB 0.201 31.883 31.700 -0.031 0.000 0.789 362 K N -0.113 120.165 120.400 -0.203 0.000 2.057 362 K HA -0.100 4.243 4.320 0.039 0.000 0.207 362 K C 1.831 178.196 176.600 -0.392 0.000 1.049 362 K CA 1.328 57.439 56.287 -0.293 0.000 0.931 362 K CB -1.237 31.056 32.500 -0.346 0.000 0.714 362 K HN -0.098 nan 8.250 nan 0.000 0.440 363 V N 1.156 120.756 119.914 -0.523 0.000 2.343 363 V HA -0.270 3.874 4.120 0.039 0.000 0.247 363 V C 2.364 178.293 176.094 -0.276 0.000 1.051 363 V CA 1.997 64.057 62.300 -0.400 0.000 1.036 363 V CB -0.503 31.138 31.823 -0.304 0.000 0.654 363 V HN 0.428 nan 8.190 nan 0.000 0.451 364 Q N -0.301 119.373 119.800 -0.211 0.000 2.050 364 Q HA -0.169 4.195 4.340 0.039 0.000 0.202 364 Q C 2.452 178.371 176.000 -0.135 0.000 0.980 364 Q CA 1.756 57.458 55.803 -0.168 0.000 0.840 364 Q CB -0.402 28.271 28.738 -0.109 0.000 0.898 364 Q HN 0.672 nan 8.270 nan 0.000 0.424 365 A N 0.866 123.616 122.820 -0.117 0.000 1.902 365 A HA -0.156 4.188 4.320 0.039 0.000 0.217 365 A C 2.077 179.627 177.584 -0.057 0.000 1.181 365 A CA 1.082 53.075 52.037 -0.074 0.000 0.623 365 A CB -0.636 18.323 19.000 -0.068 0.000 0.818 365 A HN 0.270 nan 8.150 nan 0.000 0.443 366 L N -1.229 119.943 121.223 -0.086 0.000 2.056 366 L HA -0.139 4.224 4.340 0.039 0.000 0.207 366 L C 2.479 179.349 176.870 0.000 0.000 1.078 366 L CA 1.212 56.025 54.840 -0.046 0.000 0.749 366 L CB -0.365 41.650 42.059 -0.072 0.000 0.901 366 L HN 0.456 nan 8.230 nan 0.000 0.433 367 I N -0.451 120.071 120.570 -0.079 0.000 2.315 367 I HA -0.288 3.906 4.170 0.039 0.000 0.248 367 I C 2.531 178.763 176.117 0.192 0.000 1.117 367 I CA 1.476 62.772 61.300 -0.008 0.000 1.404 367 I CB -0.146 37.617 38.000 -0.395 0.000 1.071 367 I HN 0.258 nan 8.210 nan 0.000 0.419 368 Q N 0.053 119.893 119.800 0.068 0.000 2.123 368 Q HA -0.255 4.109 4.340 0.039 0.000 0.199 368 Q C 2.252 178.313 176.000 0.102 0.000 0.966 368 Q CA 1.744 57.598 55.803 0.084 0.000 0.845 368 Q CB -0.196 28.546 28.738 0.007 0.000 0.907 368 Q HN 0.640 nan 8.270 nan 0.000 0.439 369 E N -0.403 119.843 120.200 0.075 0.000 2.077 369 E HA -0.221 4.152 4.350 0.039 0.000 0.193 369 E C 1.715 178.360 176.600 0.074 0.000 0.989 369 E CA 1.097 57.532 56.400 0.058 0.000 0.800 369 E CB -0.260 29.466 29.700 0.044 0.000 0.746 369 E HN 0.463 nan 8.360 nan 0.000 0.452 370 F N -0.043 119.885 119.950 -0.037 0.000 2.126 370 F HA -0.170 4.381 4.527 0.040 0.000 0.299 370 F C 1.267 176.913 175.800 -0.258 0.000 1.096 370 F CA 1.216 59.130 58.000 -0.144 0.000 1.255 370 F CB -0.038 38.862 39.000 -0.168 0.000 0.997 370 F HN -0.017 nan 8.300 nan 0.000 0.479 371 F N 1.792 121.679 119.950 -0.105 0.000 2.676 371 F HA 0.155 4.705 4.527 0.039 0.000 0.300 371 F C 0.459 176.176 175.800 -0.138 0.000 1.160 371 F CA -0.154 57.738 58.000 -0.179 0.000 1.401 371 F CB -0.931 38.030 39.000 -0.066 0.000 1.037 371 F HN 0.005 nan 8.300 nan 0.000 0.522 372 N N 0.588 119.263 118.700 -0.041 0.000 2.725 372 N HA -0.225 4.538 4.740 0.039 0.000 0.251 372 N C 1.246 176.759 175.510 0.006 0.000 1.031 372 N CA 0.971 54.002 53.050 -0.033 0.000 0.720 372 N CB -1.565 36.882 38.487 -0.066 0.000 0.930 372 N HN 0.640 nan 8.380 nan 0.000 0.543 373 G N -0.825 107.991 108.800 0.027 0.000 2.159 373 G HA2 -0.388 3.595 3.960 0.039 0.000 0.256 373 G HA3 -0.388 3.595 3.960 0.039 0.000 0.256 373 G C 0.012 174.922 174.900 0.017 0.000 0.977 373 G CA 0.643 45.753 45.100 0.017 0.000 0.652 373 G HN 0.721 nan 8.290 nan 0.000 0.531 374 K N 0.903 121.326 120.400 0.038 0.000 2.447 374 K HA 0.292 4.635 4.320 0.039 0.000 0.281 374 K C 0.289 176.871 176.600 -0.030 0.000 1.031 374 K CA -0.101 56.191 56.287 0.008 0.000 1.019 374 K CB 0.229 32.742 32.500 0.021 0.000 0.918 374 K HN 0.246 nan 8.250 nan 0.000 0.476 375 E N 5.753 125.925 120.200 -0.046 0.000 2.324 375 E HA 0.105 4.479 4.350 0.039 0.000 0.271 375 E C -2.080 174.456 176.600 -0.107 0.000 1.028 375 E CA -1.504 54.859 56.400 -0.062 0.000 0.890 375 E CB 0.697 30.369 29.700 -0.048 0.000 1.004 375 E HN 0.401 nan 8.360 nan 0.000 0.431 376 P HA 0.152 nan 4.420 nan 0.000 0.279 376 P C -0.699 176.475 177.300 -0.210 0.000 1.276 376 P CA -0.613 62.376 63.100 -0.185 0.000 0.801 376 P CB 0.791 32.388 31.700 -0.172 0.000 1.127 377 C N 1.375 120.473 119.300 -0.337 0.000 2.416 377 C HA 0.261 4.745 4.460 0.039 0.000 0.355 377 C C 1.471 176.207 174.990 -0.423 0.000 1.211 377 C CA 0.008 58.669 59.018 -0.595 0.000 1.699 377 C CB -1.763 25.285 27.740 -1.155 0.000 2.310 377 C HN 0.658 nan 8.230 nan 0.000 0.539 378 K N 1.579 121.908 120.400 -0.119 0.000 2.582 378 K HA 0.309 4.652 4.320 0.039 0.000 0.204 378 K C 1.142 177.821 176.600 0.133 0.000 1.221 378 K CA 0.271 56.587 56.287 0.049 0.000 1.048 378 K CB -0.089 32.407 32.500 -0.008 0.000 1.011 378 K HN 0.398 nan 8.250 nan 0.000 0.597 379 A N 1.609 124.548 122.820 0.199 0.000 1.972 379 A HA 0.098 4.441 4.320 0.039 0.000 0.219 379 A C 0.998 178.615 177.584 0.055 0.000 1.169 379 A CA 0.602 52.711 52.037 0.120 0.000 0.635 379 A CB -0.488 18.585 19.000 0.122 0.000 0.810 379 A HN 0.361 nan 8.150 nan 0.000 0.446 380 I N 1.227 121.817 120.570 0.032 0.000 2.395 380 I HA 0.046 4.239 4.170 0.039 0.000 0.289 380 I C -0.291 175.819 176.117 -0.011 0.000 1.023 380 I CA -0.662 60.559 61.300 -0.132 0.000 1.350 380 I CB 0.527 38.219 38.000 -0.514 0.000 1.409 380 I HN 0.171 nan 8.210 nan 0.000 0.507 381 N N 8.844 127.538 118.700 -0.011 0.000 2.301 381 N HA -0.050 4.714 4.740 0.039 0.000 0.267 381 N C -1.423 174.100 175.510 0.021 0.000 1.304 381 N CA -0.431 52.625 53.050 0.010 0.000 0.851 381 N CB 0.711 39.200 38.487 0.004 0.000 1.070 381 N HN 0.423 nan 8.380 nan 0.000 0.483 382 P HA -0.146 nan 4.420 nan 0.000 0.219 382 P C 0.414 177.746 177.300 0.053 0.000 1.146 382 P CA 1.258 64.399 63.100 0.068 0.000 0.808 382 P CB 0.244 31.995 31.700 0.084 0.000 0.779 383 D N -0.784 119.631 120.400 0.026 0.000 2.340 383 D HA -0.050 4.614 4.640 0.039 0.000 0.220 383 D C 1.252 177.562 176.300 0.015 0.000 1.039 383 D CA 0.370 54.377 54.000 0.012 0.000 0.866 383 D CB -0.456 40.323 40.800 -0.035 0.000 0.913 383 D HN 0.275 nan 8.370 nan 0.000 0.523 384 E N -0.282 119.930 120.200 0.021 0.000 2.485 384 E HA 0.289 4.662 4.350 0.039 0.000 0.213 384 E C 1.835 178.467 176.600 0.054 0.000 0.923 384 E CA 0.261 56.681 56.400 0.034 0.000 1.054 384 E CB 0.487 30.208 29.700 0.035 0.000 1.077 384 E HN 0.228 nan 8.360 nan 0.000 0.509 385 A N 1.236 124.066 122.820 0.017 0.000 1.908 385 A HA -0.164 4.180 4.320 0.039 0.000 0.218 385 A C 2.389 179.991 177.584 0.031 0.000 1.181 385 A CA 1.291 53.312 52.037 -0.026 0.000 0.627 385 A CB -0.667 18.331 19.000 -0.004 0.000 0.818 385 A HN 0.106 nan 8.150 nan 0.000 0.445 386 V N -0.325 119.611 119.914 0.036 0.000 2.343 386 V HA -0.228 3.915 4.120 0.039 0.000 0.247 386 V C 3.049 179.162 176.094 0.032 0.000 1.051 386 V CA 1.944 64.257 62.300 0.021 0.000 1.036 386 V CB -1.183 30.639 31.823 -0.001 0.000 0.654 386 V HN 0.627 nan 8.190 nan 0.000 0.451 387 A N -1.215 121.632 122.820 0.045 0.000 1.898 387 A HA -0.258 4.086 4.320 0.039 0.000 0.216 387 A C 2.159 179.788 177.584 0.075 0.000 1.181 387 A CA 1.975 54.037 52.037 0.041 0.000 0.620 387 A CB -0.784 18.234 19.000 0.029 0.000 0.819 387 A HN 0.648 nan 8.150 nan 0.000 0.442 388 Y N 0.518 120.798 120.300 -0.034 0.000 2.097 388 Y HA -0.141 4.432 4.550 0.039 0.000 0.282 388 Y C 2.518 178.404 175.900 -0.023 0.000 1.152 388 Y CA 1.597 59.678 58.100 -0.031 0.000 1.136 388 Y CB -0.516 37.901 38.460 -0.071 0.000 0.975 388 Y HN 0.289 nan 8.280 nan 0.000 0.498 389 G N -0.402 108.550 108.800 0.254 0.000 2.418 389 G HA2 -0.281 3.702 3.960 0.039 0.000 0.217 389 G HA3 -0.281 3.702 3.960 0.039 0.000 0.217 389 G C 1.740 176.661 174.900 0.034 0.000 1.158 389 G CA 0.847 46.025 45.100 0.129 0.000 0.771 389 G HN 0.586 nan 8.290 nan 0.000 0.545 390 A N 1.012 123.840 122.820 0.013 0.000 1.972 390 A HA 0.305 4.649 4.320 0.039 0.000 0.219 390 A C 2.759 180.333 177.584 -0.016 0.000 1.169 390 A CA 2.130 54.156 52.037 -0.018 0.000 0.635 390 A CB -0.599 18.390 19.000 -0.019 0.000 0.810 390 A HN 0.726 nan 8.150 nan 0.000 0.446 391 A N -0.619 122.199 122.820 -0.004 0.000 1.929 391 A HA 0.083 4.426 4.320 0.039 0.000 0.216 391 A C 2.199 179.780 177.584 -0.005 0.000 1.176 391 A CA 1.543 53.580 52.037 -0.000 0.000 0.628 391 A CB -0.781 18.209 19.000 -0.017 0.000 0.816 391 A HN 0.337 nan 8.150 nan 0.000 0.444 392 V N -0.101 119.799 119.914 -0.023 0.000 2.295 392 V HA -0.285 3.859 4.120 0.039 0.000 0.246 392 V C 2.754 178.759 176.094 -0.149 0.000 1.049 392 V CA 2.374 64.618 62.300 -0.094 0.000 1.024 392 V CB -0.760 31.066 31.823 0.006 0.000 0.648 392 V HN 0.677 nan 8.190 nan 0.000 0.447 393 Q N 0.443 120.191 119.800 -0.086 0.000 2.124 393 Q HA -0.129 4.235 4.340 0.039 0.000 0.202 393 Q C 2.113 178.058 176.000 -0.091 0.000 0.977 393 Q CA 2.110 57.860 55.803 -0.089 0.000 0.850 393 Q CB -0.632 28.061 28.738 -0.076 0.000 0.901 393 Q HN 0.605 nan 8.270 nan 0.000 0.429 394 A N 0.148 122.926 122.820 -0.070 0.000 1.902 394 A HA -0.062 4.281 4.320 0.039 0.000 0.217 394 A C 2.278 179.818 177.584 -0.073 0.000 1.181 394 A CA 1.874 53.880 52.037 -0.051 0.000 0.623 394 A CB -1.151 17.837 19.000 -0.020 0.000 0.818 394 A HN 0.507 nan 8.150 nan 0.000 0.443 395 A N 0.123 122.868 122.820 -0.125 0.000 1.902 395 A HA -0.061 4.282 4.320 0.039 0.000 0.217 395 A C 1.994 179.418 177.584 -0.267 0.000 1.181 395 A CA 1.649 53.554 52.037 -0.219 0.000 0.623 395 A CB -0.510 18.192 19.000 -0.498 0.000 0.818 395 A HN 0.409 nan 8.150 nan 0.000 0.443 396 I N 0.178 120.588 120.570 -0.267 0.000 2.127 396 I HA -0.236 3.957 4.170 0.039 0.000 0.241 396 I C 2.455 178.500 176.117 -0.119 0.000 1.075 396 I CA 1.308 62.489 61.300 -0.198 0.000 1.334 396 I CB -1.621 36.289 38.000 -0.151 0.000 1.040 396 I HN 0.284 nan 8.210 nan 0.000 0.405 397 L N 0.297 121.465 121.223 -0.091 0.000 2.201 397 L HA -0.180 4.184 4.340 0.039 0.000 0.212 397 L C 2.036 178.879 176.870 -0.046 0.000 1.105 397 L CA 1.088 55.894 54.840 -0.057 0.000 0.775 397 L CB -0.690 41.343 42.059 -0.044 0.000 0.913 397 L HN 0.299 nan 8.230 nan 0.000 0.440 398 N N 0.229 118.897 118.700 -0.053 0.000 2.446 398 N HA -0.019 4.744 4.740 0.039 0.000 0.179 398 N C 1.087 176.578 175.510 -0.032 0.000 1.054 398 N CA 0.909 53.940 53.050 -0.031 0.000 0.905 398 N CB 0.312 38.789 38.487 -0.018 0.000 0.973 398 N HN 0.283 nan 8.380 nan 0.000 0.448 399 G N 0.297 109.063 108.800 -0.057 0.000 2.171 399 G HA2 -0.244 3.740 3.960 0.039 0.000 0.238 399 G HA3 -0.244 3.740 3.960 0.039 0.000 0.238 399 G C -0.238 174.631 174.900 -0.051 0.000 1.039 399 G CA 0.155 45.224 45.100 -0.052 0.000 0.759 399 G HN 0.454 nan 8.290 nan 0.000 0.501 400 E N 0.000 120.145 120.200 -0.092 0.000 2.725 400 E HA 0.000 4.374 4.350 0.039 0.000 0.291 400 E CA 0.000 56.362 56.400 -0.063 0.000 0.976 400 E CB 0.000 29.690 29.700 -0.016 0.000 0.812 400 E HN 0.000 nan 8.360 nan 0.000 0.440