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 3l4i_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 KDXGMDKRSV 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 3.977 3.960 0.028 0.000 0.244 19 G C 0.000 174.917 174.900 0.029 0.000 0.946 19 G CA 0.000 45.112 45.100 0.020 0.000 0.502 20 P HA 0.596 nan 4.420 nan 0.000 0.274 20 P C -0.495 176.834 177.300 0.047 0.000 1.246 20 P CA -0.035 63.099 63.100 0.056 0.000 0.795 20 P CB 1.247 32.989 31.700 0.069 0.000 1.006 21 A N 1.296 124.148 122.820 0.052 0.000 2.325 21 A HA 0.745 5.082 4.320 0.028 0.000 0.333 21 A C -0.119 177.491 177.584 0.043 0.000 1.155 21 A CA -0.759 51.298 52.037 0.034 0.000 0.814 21 A CB 0.256 19.264 19.000 0.013 0.000 1.206 21 A HN 0.591 nan 8.150 nan 0.000 0.482 22 I N -0.680 119.908 120.570 0.029 0.000 2.693 22 I HA 0.864 5.051 4.170 0.028 0.000 0.303 22 I C 0.234 176.358 176.117 0.012 0.000 1.025 22 I CA -1.005 60.312 61.300 0.028 0.000 1.086 22 I CB 2.307 40.322 38.000 0.026 0.000 1.268 22 I HN 0.579 nan 8.210 nan 0.000 0.440 23 G N 5.413 114.219 108.800 0.009 0.000 2.368 23 G HA2 0.697 4.674 3.960 0.028 0.000 0.320 23 G HA3 0.697 4.674 3.960 0.028 0.000 0.320 23 G C -0.879 174.019 174.900 -0.004 0.000 1.158 23 G CA -0.640 44.460 45.100 -0.001 0.000 0.912 23 G HN 0.598 nan 8.290 nan 0.000 0.456 24 I N 1.983 122.547 120.570 -0.010 0.000 2.410 24 I HA 0.175 4.362 4.170 0.028 0.000 0.286 24 I C -0.938 175.167 176.117 -0.020 0.000 1.009 24 I CA -0.823 60.470 61.300 -0.011 0.000 1.111 24 I CB 2.241 40.235 38.000 -0.010 0.000 1.262 24 I HN 0.327 nan 8.210 nan 0.000 0.443 25 D N 7.036 127.428 120.400 -0.014 0.000 2.393 25 D HA 0.129 4.786 4.640 0.028 0.000 0.232 25 D C -0.595 175.698 176.300 -0.012 0.000 1.192 25 D CA -0.337 53.651 54.000 -0.020 0.000 0.882 25 D CB 0.956 41.753 40.800 -0.006 0.000 1.038 25 D HN 0.247 nan 8.370 nan 0.000 0.499 26 L N 5.086 126.292 121.223 -0.028 0.000 2.387 26 L HA 0.473 4.830 4.340 0.028 0.000 0.267 26 L C 0.583 177.438 176.870 -0.025 0.000 1.197 26 L CA -0.230 54.598 54.840 -0.021 0.000 1.070 26 L CB 0.228 42.274 42.059 -0.023 0.000 1.349 26 L HN 0.360 nan 8.230 nan 0.000 0.422 27 G N 1.722 110.524 108.800 0.004 0.000 2.562 27 G HA2 0.292 4.269 3.960 0.028 0.000 0.275 27 G HA3 0.292 4.269 3.960 0.028 0.000 0.275 27 G C 0.637 175.549 174.900 0.021 0.000 1.196 27 G CA 0.124 45.233 45.100 0.014 0.000 0.908 27 G HN 0.533 nan 8.290 nan 0.000 0.524 28 T N -0.227 114.347 114.554 0.033 0.000 2.708 28 T HA -0.156 4.211 4.350 0.028 0.000 0.266 28 T C 2.628 177.355 174.700 0.046 0.000 1.037 28 T CA 2.390 64.519 62.100 0.049 0.000 1.146 28 T CB -0.290 68.617 68.868 0.066 0.000 0.865 28 T HN 0.737 nan 8.240 nan 0.000 0.435 29 T N -2.194 112.398 114.554 0.062 0.000 3.018 29 T HA 0.258 4.625 4.350 0.028 0.000 0.246 29 T C 0.148 174.752 174.700 -0.159 0.000 1.026 29 T CA -0.227 61.882 62.100 0.015 0.000 1.081 29 T CB -0.020 68.901 68.868 0.087 0.000 0.970 29 T HN 0.277 nan 8.240 nan 0.000 0.475 30 Y N 0.757 121.088 120.300 0.051 0.000 2.545 30 Y HA 0.714 5.279 4.550 0.025 0.000 0.348 30 Y C -0.141 175.767 175.900 0.012 0.000 1.002 30 Y CA -0.975 57.144 58.100 0.031 0.000 1.039 30 Y CB 2.678 41.148 38.460 0.016 0.000 1.271 30 Y HN 0.053 nan 8.280 nan 0.000 0.467 31 S N 0.617 116.421 115.700 0.173 0.000 2.599 31 S HA 0.728 5.215 4.470 0.028 0.000 0.294 31 S C -1.624 173.025 174.600 0.081 0.000 1.094 31 S CA -0.667 57.586 58.200 0.088 0.000 0.931 31 S CB 1.993 65.215 63.200 0.037 0.000 1.093 31 S HN 0.708 nan 8.310 nan 0.000 0.488 32 C N 2.371 121.694 119.300 0.037 0.000 2.811 32 C HA 0.705 5.182 4.460 0.028 0.000 0.352 32 C C -1.524 173.464 174.990 -0.003 0.000 1.098 32 C CA -0.263 58.764 59.018 0.015 0.000 1.295 32 C CB 0.033 27.782 27.740 0.015 0.000 1.758 32 C HN 0.705 nan 8.230 nan 0.000 0.488 33 V N 4.642 124.543 119.914 -0.022 0.000 2.555 33 V HA 0.933 5.070 4.120 0.028 0.000 0.302 33 V C 0.681 176.748 176.094 -0.044 0.000 1.038 33 V CA -0.012 62.273 62.300 -0.026 0.000 0.887 33 V CB 1.538 33.344 31.823 -0.028 0.000 0.991 33 V HN 1.165 nan 8.190 nan 0.000 0.434 34 G N 1.283 110.067 108.800 -0.027 0.000 2.533 34 G HA2 0.693 4.670 3.960 0.028 0.000 0.304 34 G HA3 0.693 4.670 3.960 0.028 0.000 0.304 34 G C -1.666 173.228 174.900 -0.011 0.000 1.263 34 G CA -0.864 44.213 45.100 -0.039 0.000 0.964 34 G HN 0.862 nan 8.290 nan 0.000 0.479 35 V N 1.279 121.188 119.914 -0.007 0.000 2.733 35 V HA 0.659 4.795 4.120 0.028 0.000 0.306 35 V C -1.734 174.394 176.094 0.057 0.000 1.084 35 V CA -1.060 61.273 62.300 0.055 0.000 0.905 35 V CB 1.698 33.575 31.823 0.090 0.000 1.010 35 V HN 0.855 nan 8.190 nan 0.000 0.424 36 W N 7.802 129.049 121.300 -0.090 0.000 2.316 36 W HA 0.732 5.409 4.660 0.028 0.000 0.311 36 W C 0.035 176.518 176.519 -0.060 0.000 1.217 36 W CA -0.212 57.070 57.345 -0.106 0.000 1.199 36 W CB 0.746 30.147 29.460 -0.098 0.000 1.202 36 W HN 0.561 nan 8.180 nan 0.000 0.528 37 R N 4.701 124.804 120.500 -0.660 0.000 2.515 37 R HA 0.152 4.509 4.340 0.028 0.000 0.278 37 R C -0.740 174.992 176.300 -0.946 0.000 1.107 37 R CA -1.027 54.696 56.100 -0.629 0.000 0.945 37 R CB 1.267 31.402 30.300 -0.274 0.000 1.219 37 R HN 0.747 nan 8.270 nan 0.000 0.434 38 N N 1.994 120.150 118.700 -0.907 0.000 2.714 38 N HA -0.252 4.504 4.740 0.028 0.000 0.252 38 N C -0.679 174.458 175.510 -0.622 0.000 1.014 38 N CA 1.086 53.788 53.050 -0.580 0.000 0.735 38 N CB -0.639 37.659 38.487 -0.315 0.000 0.924 38 N HN 0.914 nan 8.380 nan 0.000 0.540 39 D N -2.322 117.487 120.400 -0.984 0.000 3.090 39 D HA -0.174 4.483 4.640 0.028 0.000 0.215 39 D C -0.343 175.744 176.300 -0.356 0.000 1.140 39 D CA 1.936 55.737 54.000 -0.332 0.000 0.937 39 D CB -1.116 39.649 40.800 -0.058 0.000 1.108 39 D HN 0.758 nan 8.370 nan 0.000 0.420 40 T N -4.274 109.854 114.554 -0.711 0.000 2.816 40 T HA 0.709 5.076 4.350 0.028 0.000 0.299 40 T C -0.537 173.828 174.700 -0.558 0.000 1.230 40 T CA -0.642 61.194 62.100 -0.439 0.000 1.007 40 T CB 2.182 70.884 68.868 -0.277 0.000 1.289 40 T HN 0.020 nan 8.240 nan 0.000 0.508 41 V N 1.910 121.566 119.914 -0.430 0.000 2.459 41 V HA 0.510 4.647 4.120 0.028 0.000 0.295 41 V C -0.866 175.062 176.094 -0.275 0.000 1.029 41 V CA -0.744 61.292 62.300 -0.440 0.000 0.874 41 V CB 1.666 32.923 31.823 -0.943 0.000 0.985 41 V HN 0.942 nan 8.190 nan 0.000 0.438 42 D N 4.071 124.374 120.400 -0.161 0.000 2.168 42 D HA 0.451 5.108 4.640 0.028 0.000 0.246 42 D C -0.378 175.852 176.300 -0.117 0.000 1.050 42 D CA -0.322 53.629 54.000 -0.082 0.000 0.857 42 D CB 2.119 42.956 40.800 0.062 0.000 1.169 42 D HN 0.165 nan 8.370 nan 0.000 0.453 43 I N 2.166 122.660 120.570 -0.127 0.000 2.342 43 I HA 0.124 4.311 4.170 0.028 0.000 0.291 43 I C 0.324 176.271 176.117 -0.283 0.000 1.010 43 I CA -0.628 60.587 61.300 -0.142 0.000 1.308 43 I CB 1.123 39.077 38.000 -0.076 0.000 1.400 43 I HN 0.003 nan 8.210 nan 0.000 0.488 44 V N 9.327 129.049 119.914 -0.320 0.000 2.488 44 V HA 0.203 4.340 4.120 0.028 0.000 0.277 44 V C -1.805 174.076 176.094 -0.354 0.000 1.046 44 V CA -1.197 60.778 62.300 -0.542 0.000 0.986 44 V CB 0.811 32.423 31.823 -0.352 0.000 0.989 44 V HN 0.623 nan 8.190 nan 0.000 0.475 45 P HA 0.233 nan 4.420 nan 0.000 0.278 45 P C -0.675 176.561 177.300 -0.107 0.000 1.238 45 P CA -0.457 62.537 63.100 -0.176 0.000 0.794 45 P CB 1.101 32.725 31.700 -0.127 0.000 0.955 46 N N 1.094 119.758 118.700 -0.059 0.000 2.381 46 N HA -0.016 4.741 4.740 0.028 0.000 0.289 46 N C 0.728 176.230 175.510 -0.014 0.000 1.288 46 N CA 0.033 53.066 53.050 -0.030 0.000 0.960 46 N CB -0.809 37.667 38.487 -0.019 0.000 1.116 46 N HN 0.232 nan 8.380 nan 0.000 0.557 47 D N -2.269 118.127 120.400 -0.006 0.000 2.219 47 D HA -0.072 4.585 4.640 0.028 0.000 0.205 47 D C 1.563 177.861 176.300 -0.002 0.000 0.970 47 D CA 1.689 55.689 54.000 0.000 0.000 0.851 47 D CB -0.184 40.616 40.800 -0.001 0.000 0.943 47 D HN 0.683 nan 8.370 nan 0.000 0.488 48 Q N -0.594 119.201 119.800 -0.008 0.000 2.320 48 Q HA 0.459 4.816 4.340 0.028 0.000 0.201 48 Q C 1.664 177.658 176.000 -0.009 0.000 0.910 48 Q CA 0.830 56.628 55.803 -0.008 0.000 0.946 48 Q CB -0.451 28.280 28.738 -0.011 0.000 1.062 48 Q HN 0.392 nan 8.270 nan 0.000 0.503 49 G N 0.233 109.026 108.800 -0.011 0.000 2.176 49 G HA2 -0.216 3.761 3.960 0.028 0.000 0.253 49 G HA3 -0.216 3.761 3.960 0.028 0.000 0.253 49 G C 0.096 174.978 174.900 -0.029 0.000 0.979 49 G CA 0.059 45.149 45.100 -0.017 0.000 0.641 49 G HN 0.562 nan 8.290 nan 0.000 0.530 50 N N 0.133 118.817 118.700 -0.026 0.000 2.514 50 N HA 0.410 5.167 4.740 0.028 0.000 0.277 50 N C 1.353 176.838 175.510 -0.042 0.000 1.126 50 N CA -0.290 52.742 53.050 -0.029 0.000 0.978 50 N CB 0.831 39.312 38.487 -0.009 0.000 1.106 50 N HN 0.376 nan 8.380 nan 0.000 0.461 51 R N -0.311 120.156 120.500 -0.054 0.000 2.275 51 R HA 0.023 4.380 4.340 0.028 0.000 0.199 51 R C 0.391 176.664 176.300 -0.046 0.000 0.989 51 R CA 0.580 56.640 56.100 -0.066 0.000 1.016 51 R CB 0.058 30.316 30.300 -0.069 0.000 0.918 51 R HN 0.646 nan 8.270 nan 0.000 0.473 52 T N -2.640 111.897 114.554 -0.027 0.000 2.906 52 T HA 0.475 4.842 4.350 0.028 0.000 0.295 52 T C -0.342 174.445 174.700 0.145 0.000 1.075 52 T CA -0.743 61.379 62.100 0.037 0.000 1.005 52 T CB 2.755 71.592 68.868 -0.051 0.000 1.136 52 T HN -0.242 nan 8.240 nan 0.000 0.498 53 T N 3.353 118.043 114.554 0.227 0.000 2.879 53 T HA 0.564 4.930 4.350 0.028 0.000 0.290 53 T C -2.897 171.865 174.700 0.102 0.000 0.993 53 T CA -1.168 61.024 62.100 0.153 0.000 0.975 53 T CB 1.657 70.554 68.868 0.048 0.000 0.981 53 T HN 0.442 nan 8.240 nan 0.000 0.439 54 P HA 0.141 nan 4.420 nan 0.000 0.264 54 P C -0.164 177.082 177.300 -0.091 0.000 1.193 54 P CA -0.154 62.711 63.100 -0.392 0.000 0.763 54 P CB 0.303 31.736 31.700 -0.444 0.000 0.810 55 S N 2.454 118.124 115.700 -0.050 0.000 4.053 55 S HA 0.126 4.613 4.470 0.028 0.000 0.184 55 S C -0.352 174.261 174.600 0.022 0.000 1.324 55 S CA 0.282 58.477 58.200 -0.008 0.000 0.956 55 S CB -1.355 61.823 63.200 -0.037 0.000 1.503 55 S HN 0.318 nan 8.310 nan 0.000 0.440 56 Y N -0.146 120.056 120.300 -0.164 0.000 2.485 56 Y HA 0.629 5.198 4.550 0.032 0.000 0.345 56 Y C 0.026 175.800 175.900 -0.210 0.000 0.998 56 Y CA -1.039 56.970 58.100 -0.151 0.000 1.059 56 Y CB 1.566 39.938 38.460 -0.148 0.000 1.234 56 Y HN 0.010 nan 8.280 nan 0.000 0.461 57 V N 1.798 121.621 119.914 -0.151 0.000 2.925 57 V HA 0.930 5.067 4.120 0.028 0.000 0.311 57 V C -0.866 174.964 176.094 -0.439 0.000 1.104 57 V CA -0.995 61.090 62.300 -0.358 0.000 0.954 57 V CB 1.822 33.338 31.823 -0.511 0.000 1.022 57 V HN 0.855 nan 8.190 nan 0.000 0.427 58 A N 2.941 125.406 122.820 -0.593 0.000 2.475 58 A HA 0.974 5.310 4.320 0.028 0.000 0.301 58 A C -1.639 175.497 177.584 -0.747 0.000 1.059 58 A CA -0.408 51.348 52.037 -0.468 0.000 0.710 58 A CB 1.482 20.388 19.000 -0.156 0.000 1.288 58 A HN 0.610 nan 8.150 nan 0.000 0.408 59 F N 0.822 120.710 119.950 -0.103 0.000 2.507 59 F HA 0.672 5.217 4.527 0.029 0.000 0.325 59 F C 0.856 176.713 175.800 0.094 0.000 1.116 59 F CA -0.102 57.844 58.000 -0.090 0.000 0.930 59 F CB 2.721 41.602 39.000 -0.200 0.000 1.146 59 F HN 0.742 nan 8.300 nan 0.000 0.447 60 T N -1.937 112.825 114.554 0.348 0.000 2.858 60 T HA 0.368 4.735 4.350 0.028 0.000 0.285 60 T C 0.688 175.550 174.700 0.271 0.000 1.052 60 T CA -0.665 61.586 62.100 0.252 0.000 1.009 60 T CB 1.476 70.433 68.868 0.149 0.000 1.241 60 T HN 0.587 nan 8.240 nan 0.000 0.542 61 E N 0.031 120.327 120.200 0.160 0.000 2.331 61 E HA -0.043 4.324 4.350 0.028 0.000 0.199 61 E C 1.349 177.991 176.600 0.069 0.000 1.008 61 E CA 1.667 58.128 56.400 0.101 0.000 0.843 61 E CB -0.068 29.672 29.700 0.068 0.000 0.761 61 E HN 0.835 nan 8.360 nan 0.000 0.507 62 T N -3.208 111.402 114.554 0.094 0.000 3.009 62 T HA 0.114 4.481 4.350 0.028 0.000 0.267 62 T C 0.120 174.877 174.700 0.095 0.000 0.942 62 T CA -0.415 61.722 62.100 0.063 0.000 0.883 62 T CB 0.290 69.187 68.868 0.048 0.000 1.192 62 T HN 0.221 nan 8.240 nan 0.000 0.524 63 E N 0.665 120.971 120.200 0.178 0.000 2.429 63 E HA 0.530 4.897 4.350 0.028 0.000 0.280 63 E C -1.495 175.283 176.600 0.297 0.000 1.068 63 E CA -1.355 55.168 56.400 0.204 0.000 0.837 63 E CB 1.235 30.994 29.700 0.098 0.000 1.357 63 E HN 0.149 nan 8.360 nan 0.000 0.455 64 R N 1.662 122.276 120.500 0.190 0.000 2.711 64 R HA 0.652 5.009 4.340 0.028 0.000 0.284 64 R C -1.492 174.720 176.300 -0.147 0.000 0.968 64 R CA -0.803 55.246 56.100 -0.086 0.000 0.924 64 R CB 0.889 31.059 30.300 -0.216 0.000 1.162 64 R HN 0.641 nan 8.270 nan 0.000 0.465 65 L N 3.117 124.176 121.223 -0.274 0.000 2.381 65 L HA 0.600 4.957 4.340 0.028 0.000 0.268 65 L C -0.383 176.344 176.870 -0.239 0.000 0.997 65 L CA -1.107 53.618 54.840 -0.191 0.000 0.818 65 L CB 2.152 44.129 42.059 -0.136 0.000 1.310 65 L HN 0.455 nan 8.230 nan 0.000 0.416 66 I N 1.087 121.561 120.570 -0.159 0.000 2.647 66 I HA 0.733 4.920 4.170 0.028 0.000 0.295 66 I C 0.623 176.684 176.117 -0.093 0.000 1.078 66 I CA -0.285 60.930 61.300 -0.142 0.000 1.048 66 I CB 1.260 39.187 38.000 -0.123 0.000 1.239 66 I HN 0.826 nan 8.210 nan 0.000 0.421 67 G N 5.566 114.323 108.800 -0.072 0.000 2.498 67 G HA2 -0.222 3.755 3.960 0.028 0.000 0.245 67 G HA3 -0.222 3.755 3.960 0.028 0.000 0.245 67 G C 0.469 175.304 174.900 -0.109 0.000 1.204 67 G CA 0.303 45.362 45.100 -0.069 0.000 0.933 67 G HN 0.551 nan 8.290 nan 0.000 0.574 68 D N 0.636 120.978 120.400 -0.096 0.000 2.149 68 D HA -0.054 4.603 4.640 0.028 0.000 0.198 68 D C 2.798 179.028 176.300 -0.117 0.000 0.990 68 D CA 2.199 56.129 54.000 -0.117 0.000 0.839 68 D CB -0.556 40.205 40.800 -0.065 0.000 0.948 68 D HN 0.803 nan 8.370 nan 0.000 0.460 69 A N 1.145 123.913 122.820 -0.087 0.000 1.933 69 A HA -0.045 4.292 4.320 0.028 0.000 0.218 69 A C 2.340 179.873 177.584 -0.085 0.000 1.175 69 A CA 2.055 54.047 52.037 -0.074 0.000 0.628 69 A CB -0.497 18.468 19.000 -0.059 0.000 0.814 69 A HN 0.252 nan 8.150 nan 0.000 0.444 70 A N -0.255 122.507 122.820 -0.097 0.000 1.898 70 A HA -0.120 4.217 4.320 0.028 0.000 0.216 70 A C 2.128 179.661 177.584 -0.084 0.000 1.181 70 A CA 1.884 53.876 52.037 -0.074 0.000 0.620 70 A CB -0.409 18.557 19.000 -0.056 0.000 0.819 70 A HN 0.526 nan 8.150 nan 0.000 0.442 71 K N -0.343 119.909 120.400 -0.248 0.000 2.148 71 K HA -0.123 4.214 4.320 0.028 0.000 0.204 71 K C 1.244 177.683 176.600 -0.268 0.000 1.050 71 K CA 1.290 57.276 56.287 -0.500 0.000 0.942 71 K CB -0.144 31.821 32.500 -0.892 0.000 0.724 71 K HN 0.371 nan 8.250 nan 0.000 0.446 72 N N 1.285 119.881 118.700 -0.172 0.000 2.453 72 N HA -0.145 4.612 4.740 0.028 0.000 0.183 72 N C 0.779 176.253 175.510 -0.060 0.000 1.041 72 N CA 1.008 53.996 53.050 -0.104 0.000 0.900 72 N CB 0.146 38.587 38.487 -0.077 0.000 0.961 72 N HN 0.471 nan 8.380 nan 0.000 0.443 73 Q N -1.102 118.671 119.800 -0.044 0.000 2.155 73 Q HA 0.275 4.632 4.340 0.028 0.000 0.220 73 Q C 1.130 177.143 176.000 0.022 0.000 0.819 73 Q CA -0.096 55.703 55.803 -0.007 0.000 1.032 73 Q CB -0.126 28.612 28.738 0.001 0.000 1.151 73 Q HN -0.064 nan 8.270 nan 0.000 0.487 74 V N 0.412 120.337 119.914 0.018 0.000 2.407 74 V HA -0.176 3.960 4.120 0.028 0.000 0.248 74 V C 1.994 178.137 176.094 0.082 0.000 1.055 74 V CA 2.178 64.524 62.300 0.076 0.000 1.049 74 V CB -0.413 31.455 31.823 0.075 0.000 0.662 74 V HN 0.598 nan 8.190 nan 0.000 0.455 75 A N 0.063 122.911 122.820 0.047 0.000 2.066 75 A HA -0.067 4.270 4.320 0.028 0.000 0.218 75 A C 2.155 179.773 177.584 0.056 0.000 1.157 75 A CA 1.120 53.187 52.037 0.050 0.000 0.670 75 A CB -0.330 18.686 19.000 0.027 0.000 0.804 75 A HN 0.648 nan 8.150 nan 0.000 0.453 76 R N -1.163 119.369 120.500 0.053 0.000 2.280 76 R HA 0.102 4.459 4.340 0.028 0.000 0.195 76 R C 0.113 176.455 176.300 0.070 0.000 0.935 76 R CA 0.749 56.881 56.100 0.053 0.000 1.033 76 R CB -0.062 30.263 30.300 0.041 0.000 0.964 76 R HN 0.411 nan 8.270 nan 0.000 0.489 77 N N 0.295 119.048 118.700 0.088 0.000 2.635 77 N HA 0.093 4.850 4.740 0.028 0.000 0.252 77 N C -2.258 173.338 175.510 0.144 0.000 1.589 77 N CA -1.325 51.790 53.050 0.108 0.000 0.828 77 N CB 0.886 39.432 38.487 0.100 0.000 1.403 77 N HN -0.193 nan 8.380 nan 0.000 0.518 78 P HA -0.126 nan 4.420 nan 0.000 0.217 78 P C 0.941 178.389 177.300 0.246 0.000 1.151 78 P CA 1.196 64.422 63.100 0.210 0.000 0.828 78 P CB 0.302 32.110 31.700 0.180 0.000 0.788 79 E N 0.128 120.447 120.200 0.198 0.000 2.347 79 E HA -0.118 4.249 4.350 0.028 0.000 0.196 79 E C 0.735 177.475 176.600 0.233 0.000 1.008 79 E CA 0.930 57.454 56.400 0.206 0.000 0.852 79 E CB -0.938 28.852 29.700 0.149 0.000 0.783 79 E HN 0.264 nan 8.360 nan 0.000 0.505 80 N N 0.498 119.329 118.700 0.218 0.000 2.200 80 N HA 0.074 4.831 4.740 0.028 0.000 0.224 80 N C -0.681 174.963 175.510 0.224 0.000 1.179 80 N CA 0.085 53.277 53.050 0.237 0.000 0.877 80 N CB 1.294 39.926 38.487 0.241 0.000 1.072 80 N HN -0.031 nan 8.380 nan 0.000 0.519 81 T N 1.268 115.935 114.554 0.189 0.000 2.801 81 T HA 0.366 4.732 4.350 0.028 0.000 0.306 81 T C 0.205 174.945 174.700 0.066 0.000 1.020 81 T CA -0.333 61.850 62.100 0.138 0.000 0.948 81 T CB 1.877 70.884 68.868 0.231 0.000 0.962 81 T HN -0.260 nan 8.240 nan 0.000 0.465 82 V N 5.855 125.631 119.914 -0.230 0.000 2.481 82 V HA 0.743 4.880 4.120 0.028 0.000 0.286 82 V C -0.271 175.446 176.094 -0.628 0.000 1.042 82 V CA -0.671 61.154 62.300 -0.792 0.000 0.928 82 V CB 0.373 31.700 31.823 -0.828 0.000 0.986 82 V HN 0.854 nan 8.190 nan 0.000 0.462 83 F N 0.353 119.785 119.950 -0.863 0.000 2.726 83 F HA 0.715 5.261 4.527 0.032 0.000 0.324 83 F C 0.189 175.642 175.800 -0.577 0.000 1.140 83 F CA -1.323 56.197 58.000 -0.801 0.000 0.964 83 F CB 0.868 39.151 39.000 -1.195 0.000 1.399 83 F HN 0.393 nan 8.300 nan 0.000 0.491 84 D N -0.220 120.071 120.400 -0.181 0.000 2.911 84 D HA -0.215 4.442 4.640 0.028 0.000 0.227 84 D C 1.349 177.506 176.300 -0.237 0.000 1.164 84 D CA 1.006 54.944 54.000 -0.104 0.000 0.782 84 D CB -1.181 39.678 40.800 0.099 0.000 1.094 84 D HN 0.898 nan 8.370 nan 0.000 0.425 85 A N 0.002 122.649 122.820 -0.288 0.000 2.024 85 A HA -0.223 4.114 4.320 0.028 0.000 0.220 85 A C 2.083 179.636 177.584 -0.052 0.000 1.164 85 A CA 2.025 53.927 52.037 -0.224 0.000 0.643 85 A CB -0.260 18.606 19.000 -0.223 0.000 0.806 85 A HN 0.348 nan 8.150 nan 0.000 0.451 86 K N -0.180 120.227 120.400 0.011 0.000 2.147 86 K HA -0.119 4.218 4.320 0.028 0.000 0.205 86 K C 2.011 178.729 176.600 0.195 0.000 1.049 86 K CA 1.258 57.622 56.287 0.128 0.000 0.936 86 K CB -0.130 32.446 32.500 0.127 0.000 0.722 86 K HN 0.486 nan 8.250 nan 0.000 0.446 87 R N -0.080 120.527 120.500 0.178 0.000 2.235 87 R HA 0.001 4.358 4.340 0.028 0.000 0.213 87 R C 1.866 178.297 176.300 0.220 0.000 1.059 87 R CA 0.643 56.891 56.100 0.246 0.000 0.997 87 R CB 0.069 30.596 30.300 0.378 0.000 0.884 87 R HN 0.243 nan 8.270 nan 0.000 0.462 88 L N 0.099 121.415 121.223 0.155 0.000 2.470 88 L HA 0.215 4.572 4.340 0.028 0.000 0.219 88 L C 1.045 177.947 176.870 0.054 0.000 1.071 88 L CA -0.262 54.655 54.840 0.130 0.000 0.850 88 L CB 0.341 42.468 42.059 0.113 0.000 1.040 88 L HN 0.122 nan 8.230 nan 0.000 0.475 89 I N 1.231 121.817 120.570 0.026 0.000 2.662 89 I HA 0.028 4.215 4.170 0.028 0.000 0.285 89 I C 1.231 177.295 176.117 -0.088 0.000 1.161 89 I CA 1.009 62.307 61.300 -0.003 0.000 1.415 89 I CB 0.334 38.358 38.000 0.040 0.000 1.385 89 I HN 0.413 nan 8.210 nan 0.000 0.552 90 G N 6.005 114.765 108.800 -0.066 0.000 2.148 90 G HA2 -0.260 3.717 3.960 0.028 0.000 0.254 90 G HA3 -0.260 3.717 3.960 0.028 0.000 0.254 90 G C 0.390 175.232 174.900 -0.096 0.000 0.981 90 G CA -0.032 45.007 45.100 -0.101 0.000 0.670 90 G HN 0.643 nan 8.290 nan 0.000 0.528 91 R N -0.579 119.890 120.500 -0.053 0.000 2.797 91 R HA 0.646 5.003 4.340 0.028 0.000 0.251 91 R C -0.099 176.217 176.300 0.028 0.000 1.107 91 R CA -0.896 55.190 56.100 -0.023 0.000 1.084 91 R CB 0.839 31.133 30.300 -0.010 0.000 1.205 91 R HN 0.009 nan 8.270 nan 0.000 0.515 92 K N 0.959 121.383 120.400 0.039 0.000 2.118 92 K HA 0.152 4.489 4.320 0.028 0.000 0.254 92 K C 0.719 177.394 176.600 0.124 0.000 0.961 92 K CA -0.372 55.965 56.287 0.084 0.000 0.876 92 K CB 0.943 33.480 32.500 0.062 0.000 1.077 92 K HN 0.470 nan 8.250 nan 0.000 0.440 93 F N 1.826 121.798 119.950 0.037 0.000 2.202 93 F HA -0.166 4.377 4.527 0.028 0.000 0.301 93 F C 0.973 176.793 175.800 0.033 0.000 1.082 93 F CA 1.783 59.811 58.000 0.047 0.000 1.313 93 F CB 0.352 39.380 39.000 0.046 0.000 1.024 93 F HN 0.518 nan 8.300 nan 0.000 0.495 94 D N -0.079 120.354 120.400 0.055 0.000 2.339 94 D HA -0.022 4.635 4.640 0.028 0.000 0.217 94 D C -0.160 176.103 176.300 -0.061 0.000 1.050 94 D CA 0.184 54.166 54.000 -0.029 0.000 0.856 94 D CB -0.295 40.553 40.800 0.082 0.000 0.922 94 D HN 0.251 nan 8.370 nan 0.000 0.518 95 D N 1.203 121.571 120.400 -0.053 0.000 2.493 95 D HA 0.009 4.666 4.640 0.028 0.000 0.240 95 D C 1.678 177.927 176.300 -0.084 0.000 1.142 95 D CA 0.258 54.230 54.000 -0.048 0.000 0.872 95 D CB 0.777 41.562 40.800 -0.026 0.000 1.173 95 D HN 0.175 nan 8.370 nan 0.000 0.467 96 Q N 2.818 122.578 119.800 -0.067 0.000 2.077 96 Q HA -0.211 4.145 4.340 0.028 0.000 0.206 96 Q C 2.188 178.139 176.000 -0.082 0.000 0.989 96 Q CA 2.464 58.220 55.803 -0.079 0.000 0.853 96 Q CB -0.885 27.819 28.738 -0.057 0.000 0.907 96 Q HN 0.668 nan 8.270 nan 0.000 0.418 97 A N -0.050 122.742 122.820 -0.047 0.000 1.917 97 A HA -0.072 4.265 4.320 0.028 0.000 0.219 97 A C 2.601 180.164 177.584 -0.035 0.000 1.182 97 A CA 2.032 54.059 52.037 -0.016 0.000 0.633 97 A CB -0.722 18.295 19.000 0.028 0.000 0.819 97 A HN 0.630 nan 8.150 nan 0.000 0.448 98 V N -0.199 119.683 119.914 -0.054 0.000 2.270 98 V HA -0.248 3.889 4.120 0.028 0.000 0.245 98 V C 2.732 178.712 176.094 -0.190 0.000 1.043 98 V CA 2.002 64.261 62.300 -0.069 0.000 1.014 98 V CB -0.766 31.018 31.823 -0.064 0.000 0.645 98 V HN 0.544 nan 8.190 nan 0.000 0.447 99 Q N -0.245 119.409 119.800 -0.244 0.000 2.152 99 Q HA -0.205 4.152 4.340 0.028 0.000 0.206 99 Q C 2.568 178.419 176.000 -0.248 0.000 0.985 99 Q CA 2.149 57.781 55.803 -0.285 0.000 0.863 99 Q CB -0.779 27.810 28.738 -0.249 0.000 0.904 99 Q HN 0.646 nan 8.270 nan 0.000 0.422 100 S N 0.751 116.329 115.700 -0.204 0.000 2.345 100 S HA -0.144 4.343 4.470 0.028 0.000 0.220 100 S C 1.363 175.808 174.600 -0.258 0.000 1.031 100 S CA 1.320 59.402 58.200 -0.197 0.000 0.996 100 S CB -0.072 63.045 63.200 -0.138 0.000 0.882 100 S HN 0.241 nan 8.310 nan 0.000 0.445 101 D N 1.294 121.516 120.400 -0.296 0.000 2.133 101 D HA -0.125 4.531 4.640 0.028 0.000 0.195 101 D C 1.993 177.626 176.300 -1.110 0.000 0.997 101 D CA 1.292 54.926 54.000 -0.610 0.000 0.840 101 D CB -0.470 39.898 40.800 -0.720 0.000 0.947 101 D HN 0.467 nan 8.370 nan 0.000 0.452 102 M N 0.457 119.592 119.600 -0.775 0.000 2.144 102 M HA -0.169 4.328 4.480 0.028 0.000 0.260 102 M C 2.211 178.237 176.300 -0.457 0.000 1.067 102 M CA 1.867 56.862 55.300 -0.509 0.000 1.095 102 M CB -0.631 31.846 32.600 -0.205 0.000 1.365 102 M HN 0.116 nan 8.290 nan 0.000 0.406 103 T N -2.972 111.290 114.554 -0.488 0.000 3.025 103 T HA -0.153 4.214 4.350 0.028 0.000 0.270 103 T C 1.213 175.561 174.700 -0.586 0.000 1.126 103 T CA 1.046 62.848 62.100 -0.496 0.000 1.105 103 T CB -0.489 68.052 68.868 -0.545 0.000 0.884 103 T HN 0.469 nan 8.240 nan 0.000 0.522 104 H N -1.398 117.430 119.070 -0.403 0.000 2.652 104 H HA 0.240 4.812 4.556 0.027 0.000 0.274 104 H C -0.420 174.808 175.328 -0.168 0.000 1.021 104 H CA -0.521 55.355 56.048 -0.286 0.000 1.187 104 H CB 0.233 29.813 29.762 -0.303 0.000 1.505 104 H HN 0.415 nan 8.280 nan 0.000 0.530 105 W N 1.717 122.917 121.300 -0.166 0.000 2.573 105 W HA 0.298 4.973 4.660 0.026 0.000 0.326 105 W C -1.799 174.494 176.519 -0.377 0.000 1.049 105 W CA -2.769 54.310 57.345 -0.443 0.000 1.220 105 W CB 0.883 29.633 29.460 -1.183 0.000 1.373 105 W HN -0.041 nan 8.180 nan 0.000 0.507 106 P HA -0.069 nan 4.420 nan 0.000 0.225 106 P C 0.195 177.531 177.300 0.061 0.000 1.156 106 P CA 0.805 63.957 63.100 0.086 0.000 0.787 106 P CB 0.020 31.852 31.700 0.220 0.000 0.802 107 F N -0.500 119.506 119.950 0.094 0.000 2.418 107 F HA 0.544 5.087 4.527 0.026 0.000 0.341 107 F C 0.659 176.504 175.800 0.076 0.000 1.120 107 F CA -2.047 55.979 58.000 0.044 0.000 1.232 107 F CB 0.148 39.115 39.000 -0.056 0.000 1.175 107 F HN -0.402 nan 8.300 nan 0.000 0.569 108 K N 1.884 122.418 120.400 0.224 0.000 2.270 108 K HA 0.536 4.873 4.320 0.028 0.000 0.276 108 K C -1.458 175.283 176.600 0.234 0.000 1.023 108 K CA -0.345 56.037 56.287 0.158 0.000 0.955 108 K CB 0.965 33.537 32.500 0.119 0.000 0.975 108 K HN 0.656 nan 8.250 nan 0.000 0.471 109 V N 5.486 125.532 119.914 0.220 0.000 2.577 109 V HA 0.474 4.611 4.120 0.028 0.000 0.303 109 V C -0.717 175.551 176.094 0.290 0.000 1.042 109 V CA -0.883 61.589 62.300 0.287 0.000 0.872 109 V CB 1.427 33.480 31.823 0.383 0.000 0.998 109 V HN 0.674 nan 8.190 nan 0.000 0.423 110 V N 2.142 122.139 119.914 0.138 0.000 3.046 110 V HA 0.696 4.833 4.120 0.028 0.000 0.316 110 V C -0.082 175.715 176.094 -0.495 0.000 1.104 110 V CA -1.224 61.010 62.300 -0.109 0.000 1.006 110 V CB 1.904 33.663 31.823 -0.106 0.000 1.058 110 V HN 0.870 nan 8.190 nan 0.000 0.440 111 R N 0.888 120.773 120.500 -1.025 0.000 2.442 111 R HA 0.569 4.925 4.340 0.028 0.000 0.291 111 R C 0.232 176.306 176.300 -0.376 0.000 1.069 111 R CA 0.622 56.120 56.100 -1.002 0.000 1.022 111 R CB 0.669 30.401 30.300 -0.947 0.000 0.976 111 R HN 1.203 nan 8.270 nan 0.000 0.443 112 G N 4.025 112.707 108.800 -0.198 0.000 2.735 112 G HA2 0.497 4.474 3.960 0.028 0.000 0.301 112 G HA3 0.497 4.474 3.960 0.028 0.000 0.301 112 G C -2.687 172.191 174.900 -0.036 0.000 1.279 112 G CA -1.483 43.572 45.100 -0.075 0.000 1.019 112 G HN 0.436 nan 8.290 nan 0.000 0.497 113 P HA 0.128 nan 4.420 nan 0.000 0.268 113 P C -0.237 177.071 177.300 0.013 0.000 1.208 113 P CA 0.206 63.306 63.100 -0.000 0.000 0.777 113 P CB 0.365 32.069 31.700 0.007 0.000 0.875 114 K N 0.615 121.020 120.400 0.007 0.000 3.160 114 K HA -0.280 4.057 4.320 0.028 0.000 0.280 114 K C 0.100 176.714 176.600 0.025 0.000 1.154 114 K CA 0.918 57.211 56.287 0.010 0.000 0.822 114 K CB -2.001 30.499 32.500 0.000 0.000 1.239 114 K HN 0.575 nan 8.250 nan 0.000 0.489 115 D N 0.334 120.754 120.400 0.034 0.000 2.837 115 D HA -0.159 4.497 4.640 0.028 0.000 0.230 115 D C -0.367 176.002 176.300 0.114 0.000 1.152 115 D CA 1.651 55.698 54.000 0.078 0.000 0.736 115 D CB -0.344 40.509 40.800 0.089 0.000 1.084 115 D HN 0.502 nan 8.370 nan 0.000 0.429 116 K N 0.473 120.925 120.400 0.086 0.000 2.227 116 K HA 0.432 4.768 4.320 0.028 0.000 0.280 116 K C -2.494 174.216 176.600 0.183 0.000 1.041 116 K CA -1.900 54.457 56.287 0.117 0.000 0.905 116 K CB 1.085 33.627 32.500 0.070 0.000 1.068 116 K HN -0.082 nan 8.250 nan 0.000 0.470 117 P HA 0.050 nan 4.420 nan 0.000 0.268 117 P C -0.807 176.637 177.300 0.241 0.000 1.204 117 P CA 0.246 63.539 63.100 0.322 0.000 0.768 117 P CB 0.512 32.408 31.700 0.328 0.000 0.842 118 I N 3.787 124.447 120.570 0.151 0.000 2.466 118 I HA 0.333 4.520 4.170 0.028 0.000 0.289 118 I C 0.090 176.254 176.117 0.079 0.000 1.026 118 I CA -0.892 60.437 61.300 0.049 0.000 1.078 118 I CB 1.576 39.536 38.000 -0.066 0.000 1.249 118 I HN 0.135 nan 8.210 nan 0.000 0.429 119 I N 4.910 125.527 120.570 0.077 0.000 2.371 119 I HA 0.166 4.353 4.170 0.028 0.000 0.290 119 I C 0.408 176.561 176.117 0.061 0.000 1.028 119 I CA 0.201 61.569 61.300 0.113 0.000 1.345 119 I CB 1.355 39.387 38.000 0.054 0.000 1.407 119 I HN 0.445 nan 8.210 nan 0.000 0.501 120 S N 6.332 122.077 115.700 0.075 0.000 2.449 120 S HA 0.776 5.262 4.470 0.028 0.000 0.310 120 S C -0.479 174.145 174.600 0.040 0.000 1.096 120 S CA -0.553 57.654 58.200 0.011 0.000 1.095 120 S CB 0.836 64.038 63.200 0.003 0.000 1.007 120 S HN 0.456 nan 8.310 nan 0.000 0.474 121 V N 2.589 122.495 119.914 -0.013 0.000 3.182 121 V HA 0.730 4.867 4.120 0.028 0.000 0.308 121 V C -1.113 174.987 176.094 0.010 0.000 1.240 121 V CA -1.245 61.066 62.300 0.018 0.000 1.063 121 V CB 1.919 33.726 31.823 -0.027 0.000 1.076 121 V HN 0.735 nan 8.190 nan 0.000 0.446 122 N N 0.994 119.740 118.700 0.078 0.000 2.399 122 N HA 0.620 5.377 4.740 0.028 0.000 0.295 122 N C -1.855 173.792 175.510 0.227 0.000 1.048 122 N CA -0.135 52.980 53.050 0.108 0.000 0.886 122 N CB 1.974 40.522 38.487 0.101 0.000 1.185 122 N HN 0.921 nan 8.380 nan 0.000 0.487 123 Y N 1.837 122.159 120.300 0.035 0.000 2.348 123 Y HA 0.213 4.779 4.550 0.027 0.000 0.321 123 Y C -0.069 175.872 175.900 0.069 0.000 1.163 123 Y CA -0.942 57.216 58.100 0.097 0.000 1.070 123 Y CB 0.402 38.900 38.460 0.064 0.000 1.250 123 Y HN 0.548 nan 8.280 nan 0.000 0.425 124 L N 6.057 127.244 121.223 -0.061 0.000 3.737 124 L HA -0.304 4.053 4.340 0.028 0.000 0.418 124 L C 1.108 177.932 176.870 -0.077 0.000 1.216 124 L CA 1.281 56.019 54.840 -0.170 0.000 0.915 124 L CB -1.605 40.212 42.059 -0.403 0.000 1.834 124 L HN 1.282 nan 8.230 nan 0.000 0.943 125 G N -0.170 108.628 108.800 -0.002 0.000 2.148 125 G HA2 -0.277 3.700 3.960 0.028 0.000 0.254 125 G HA3 -0.277 3.700 3.960 0.028 0.000 0.254 125 G C 0.127 175.023 174.900 -0.007 0.000 0.981 125 G CA 0.918 46.020 45.100 0.003 0.000 0.670 125 G HN 0.882 nan 8.290 nan 0.000 0.528 126 E N -0.848 119.344 120.200 -0.014 0.000 2.393 126 E HA 0.717 5.084 4.350 0.028 0.000 0.273 126 E C -0.292 176.299 176.600 -0.016 0.000 0.918 126 E CA -1.364 55.022 56.400 -0.024 0.000 0.773 126 E CB 1.353 31.024 29.700 -0.049 0.000 1.275 126 E HN 0.115 nan 8.360 nan 0.000 0.451 127 K N 0.925 121.305 120.400 -0.034 0.000 2.382 127 K HA 0.203 4.540 4.320 0.028 0.000 0.275 127 K C -0.601 175.937 176.600 -0.104 0.000 1.009 127 K CA -0.075 56.181 56.287 -0.052 0.000 0.970 127 K CB 0.601 33.066 32.500 -0.058 0.000 0.934 127 K HN 0.288 nan 8.250 nan 0.000 0.479 128 K N 2.304 122.609 120.400 -0.158 0.000 2.513 128 K HA 0.215 4.552 4.320 0.028 0.000 0.251 128 K C -1.490 174.812 176.600 -0.496 0.000 0.939 128 K CA -0.372 55.712 56.287 -0.338 0.000 0.793 128 K CB 1.454 33.779 32.500 -0.292 0.000 1.241 128 K HN 0.481 nan 8.250 nan 0.000 0.431 129 E N 2.682 122.507 120.200 -0.625 0.000 2.212 129 E HA 0.585 4.952 4.350 0.028 0.000 0.270 129 E C -0.988 175.081 176.600 -0.885 0.000 0.956 129 E CA -0.803 55.266 56.400 -0.550 0.000 0.825 129 E CB 1.315 30.802 29.700 -0.355 0.000 1.167 129 E HN 0.312 nan 8.360 nan 0.000 0.400 130 F N -0.157 119.643 119.950 -0.250 0.000 2.608 130 F HA 0.284 4.829 4.527 0.028 0.000 0.309 130 F C -0.148 175.509 175.800 -0.237 0.000 1.103 130 F CA -0.820 57.039 58.000 -0.235 0.000 0.954 130 F CB 1.344 40.233 39.000 -0.184 0.000 1.267 130 F HN 0.443 nan 8.300 nan 0.000 0.444 131 H N 0.279 119.441 119.070 0.153 0.000 2.607 131 H HA 0.452 5.024 4.556 0.028 0.000 0.367 131 H C 0.856 176.222 175.328 0.063 0.000 1.181 131 H CA 0.183 56.283 56.048 0.086 0.000 1.402 131 H CB 1.264 31.061 29.762 0.057 0.000 1.474 131 H HN 0.800 nan 8.280 nan 0.000 0.596 132 A N 1.601 124.523 122.820 0.169 0.000 1.978 132 A HA -0.211 4.126 4.320 0.028 0.000 0.220 132 A C 2.062 179.665 177.584 0.030 0.000 1.170 132 A CA 1.792 53.856 52.037 0.044 0.000 0.636 132 A CB -0.481 18.539 19.000 0.033 0.000 0.810 132 A HN 0.916 nan 8.150 nan 0.000 0.448 133 E N 0.310 120.553 120.200 0.073 0.000 2.274 133 E HA -0.200 4.166 4.350 0.028 0.000 0.194 133 E C 1.407 178.038 176.600 0.051 0.000 0.996 133 E CA 1.332 57.761 56.400 0.049 0.000 0.840 133 E CB -0.408 29.318 29.700 0.043 0.000 0.772 133 E HN 0.764 nan 8.360 nan 0.000 0.491 134 E N 0.430 120.687 120.200 0.096 0.000 2.107 134 E HA -0.089 4.277 4.350 0.028 0.000 0.191 134 E C 2.097 178.668 176.600 -0.049 0.000 0.982 134 E CA 0.676 57.126 56.400 0.083 0.000 0.809 134 E CB 0.062 29.900 29.700 0.230 0.000 0.756 134 E HN 0.242 nan 8.360 nan 0.000 0.459 135 I N 0.922 121.425 120.570 -0.112 0.000 2.202 135 I HA -0.203 3.983 4.170 0.028 0.000 0.242 135 I C 2.260 178.289 176.117 -0.147 0.000 1.091 135 I CA 1.245 62.418 61.300 -0.211 0.000 1.368 135 I CB -1.214 36.630 38.000 -0.261 0.000 1.058 135 I HN -0.029 nan 8.210 nan 0.000 0.410 136 S N 1.036 116.681 115.700 -0.092 0.000 2.399 136 S HA -0.095 4.392 4.470 0.028 0.000 0.231 136 S C 2.204 176.778 174.600 -0.045 0.000 1.022 136 S CA 1.151 59.314 58.200 -0.062 0.000 0.983 136 S CB -0.281 62.904 63.200 -0.025 0.000 0.803 136 S HN 0.546 nan 8.310 nan 0.000 0.480 137 A N 1.366 124.168 122.820 -0.031 0.000 1.972 137 A HA -0.065 4.272 4.320 0.028 0.000 0.219 137 A C 2.094 179.658 177.584 -0.033 0.000 1.169 137 A CA 1.354 53.382 52.037 -0.016 0.000 0.635 137 A CB -0.550 18.456 19.000 0.010 0.000 0.810 137 A HN 0.487 nan 8.150 nan 0.000 0.446 138 M N -0.937 118.622 119.600 -0.069 0.000 2.132 138 M HA -0.111 4.386 4.480 0.028 0.000 0.263 138 M C 2.084 178.334 176.300 -0.083 0.000 1.065 138 M CA 1.263 56.510 55.300 -0.088 0.000 1.122 138 M CB -0.371 32.133 32.600 -0.161 0.000 1.365 138 M HN 0.248 nan 8.290 nan 0.000 0.411 139 V N 0.760 120.622 119.914 -0.087 0.000 2.295 139 V HA -0.256 3.881 4.120 0.028 0.000 0.246 139 V C 2.281 178.350 176.094 -0.040 0.000 1.049 139 V CA 1.636 63.896 62.300 -0.067 0.000 1.024 139 V CB -0.650 31.134 31.823 -0.065 0.000 0.648 139 V HN 0.461 nan 8.190 nan 0.000 0.447 140 L N -0.503 120.701 121.223 -0.032 0.000 2.083 140 L HA -0.217 4.140 4.340 0.028 0.000 0.209 140 L C 2.690 179.552 176.870 -0.013 0.000 1.083 140 L CA 1.554 56.384 54.840 -0.017 0.000 0.752 140 L CB -0.525 41.528 42.059 -0.010 0.000 0.899 140 L HN 0.404 nan 8.230 nan 0.000 0.433 141 Q N 0.189 119.980 119.800 -0.016 0.000 2.123 141 Q HA -0.240 4.117 4.340 0.028 0.000 0.199 141 Q C 2.155 178.148 176.000 -0.012 0.000 0.966 141 Q CA 1.326 57.123 55.803 -0.009 0.000 0.845 141 Q CB 0.162 28.896 28.738 -0.007 0.000 0.907 141 Q HN 0.192 nan 8.270 nan 0.000 0.439 142 K N 0.437 120.823 120.400 -0.023 0.000 2.074 142 K HA -0.150 4.186 4.320 0.028 0.000 0.209 142 K C 1.947 178.539 176.600 -0.013 0.000 1.048 142 K CA 1.523 57.797 56.287 -0.022 0.000 0.926 142 K CB -0.168 32.311 32.500 -0.035 0.000 0.713 142 K HN 0.120 nan 8.250 nan 0.000 0.444 143 M N 0.833 120.426 119.600 -0.012 0.000 2.117 143 M HA -0.130 4.367 4.480 0.028 0.000 0.262 143 M C 2.116 178.416 176.300 0.000 0.000 1.065 143 M CA 1.680 56.975 55.300 -0.008 0.000 1.114 143 M CB -0.989 31.606 32.600 -0.008 0.000 1.361 143 M HN 0.233 nan 8.290 nan 0.000 0.408 144 K N 0.651 121.052 120.400 0.003 0.000 2.009 144 K HA -0.186 4.151 4.320 0.028 0.000 0.210 144 K C 1.830 178.440 176.600 0.017 0.000 1.049 144 K CA 1.665 57.958 56.287 0.011 0.000 0.929 144 K CB -0.018 32.488 32.500 0.010 0.000 0.714 144 K HN 0.377 nan 8.250 nan 0.000 0.440 145 E N 0.726 120.933 120.200 0.012 0.000 2.077 145 E HA -0.198 4.168 4.350 0.028 0.000 0.193 145 E C 2.105 178.720 176.600 0.024 0.000 0.989 145 E CA 1.656 58.066 56.400 0.016 0.000 0.800 145 E CB -0.328 29.377 29.700 0.009 0.000 0.746 145 E HN 0.581 nan 8.360 nan 0.000 0.452 146 I N -1.061 119.520 120.570 0.018 0.000 2.394 146 I HA -0.161 4.026 4.170 0.028 0.000 0.251 146 I C 2.078 178.228 176.117 0.055 0.000 1.136 146 I CA 1.049 62.363 61.300 0.024 0.000 1.425 146 I CB -0.147 37.851 38.000 -0.002 0.000 1.079 146 I HN -0.137 nan 8.210 nan 0.000 0.425 147 S N 1.196 116.927 115.700 0.050 0.000 2.371 147 S HA -0.122 4.365 4.470 0.028 0.000 0.224 147 S C 1.827 176.495 174.600 0.112 0.000 1.029 147 S CA 1.453 59.708 58.200 0.091 0.000 0.978 147 S CB -0.316 62.919 63.200 0.059 0.000 0.833 147 S HN 0.562 nan 8.310 nan 0.000 0.466 148 E N 1.584 121.825 120.200 0.067 0.000 2.058 148 E HA -0.138 4.229 4.350 0.028 0.000 0.194 148 E C 2.395 179.026 176.600 0.051 0.000 0.997 148 E CA 1.062 57.492 56.400 0.050 0.000 0.801 148 E CB -0.309 29.410 29.700 0.032 0.000 0.746 148 E HN 0.508 nan 8.360 nan 0.000 0.450 149 A N 0.864 123.722 122.820 0.063 0.000 1.883 149 A HA -0.239 4.098 4.320 0.028 0.000 0.217 149 A C 2.084 179.719 177.584 0.086 0.000 1.186 149 A CA 1.658 53.732 52.037 0.062 0.000 0.624 149 A CB -0.821 18.217 19.000 0.063 0.000 0.822 149 A HN 0.429 nan 8.150 nan 0.000 0.444 150 Y N 0.049 120.342 120.300 -0.011 0.000 2.263 150 Y HA 0.013 4.580 4.550 0.028 0.000 0.292 150 Y C 1.747 177.637 175.900 -0.016 0.000 1.130 150 Y CA 1.660 59.751 58.100 -0.014 0.000 1.179 150 Y CB -0.125 38.326 38.460 -0.016 0.000 0.998 150 Y HN 0.182 nan 8.280 nan 0.000 0.532 151 L N -0.639 120.571 121.223 -0.021 0.000 2.509 151 L HA 0.213 4.570 4.340 0.028 0.000 0.222 151 L C 1.631 178.448 176.870 -0.089 0.000 1.123 151 L CA 0.597 55.372 54.840 -0.108 0.000 0.856 151 L CB -0.517 41.548 42.059 0.009 0.000 0.985 151 L HN 0.411 nan 8.230 nan 0.000 0.456 152 G N 1.850 110.618 108.800 -0.053 0.000 2.249 152 G HA2 -0.292 3.685 3.960 0.028 0.000 0.273 152 G HA3 -0.292 3.685 3.960 0.028 0.000 0.273 152 G C 0.187 175.074 174.900 -0.022 0.000 1.036 152 G CA 0.674 45.750 45.100 -0.039 0.000 0.824 152 G HN 0.555 nan 8.290 nan 0.000 0.504 153 R N -1.878 118.618 120.500 -0.007 0.000 2.690 153 R HA 0.524 4.880 4.340 0.028 0.000 0.269 153 R C -0.545 175.761 176.300 0.010 0.000 1.037 153 R CA -1.118 54.981 56.100 -0.001 0.000 0.877 153 R CB 0.775 31.072 30.300 -0.004 0.000 1.255 153 R HN 0.176 nan 8.270 nan 0.000 0.467 154 Q N 0.981 120.786 119.800 0.010 0.000 2.361 154 Q HA 0.287 4.644 4.340 0.028 0.000 0.276 154 Q C -0.420 175.590 176.000 0.017 0.000 1.022 154 Q CA 0.406 56.217 55.803 0.013 0.000 0.898 154 Q CB 0.788 29.533 28.738 0.011 0.000 1.246 154 Q HN 0.368 nan 8.270 nan 0.000 0.410 155 I N 1.899 122.481 120.570 0.019 0.000 2.498 155 I HA 0.198 4.385 4.170 0.028 0.000 0.290 155 I C 0.434 176.561 176.117 0.017 0.000 1.032 155 I CA -0.286 61.026 61.300 0.021 0.000 1.073 155 I CB 1.730 39.747 38.000 0.029 0.000 1.251 155 I HN 0.602 nan 8.210 nan 0.000 0.426 156 K N 2.481 122.890 120.400 0.015 0.000 2.424 156 K HA 0.252 4.588 4.320 0.028 0.000 0.200 156 K C 0.042 176.648 176.600 0.010 0.000 1.279 156 K CA -0.065 56.229 56.287 0.012 0.000 0.918 156 K CB 0.487 32.993 32.500 0.010 0.000 1.287 156 K HN 0.458 nan 8.250 nan 0.000 0.502 157 N N 1.584 120.290 118.700 0.010 0.000 2.488 157 N HA 0.267 5.023 4.740 0.028 0.000 0.274 157 N C -0.857 174.657 175.510 0.006 0.000 1.111 157 N CA 0.188 53.241 53.050 0.006 0.000 0.974 157 N CB 1.581 40.070 38.487 0.004 0.000 1.089 157 N HN 0.154 nan 8.380 nan 0.000 0.465 158 A N 1.450 124.270 122.820 0.001 0.000 2.539 158 A HA 0.628 4.965 4.320 0.028 0.000 0.296 158 A C -0.960 176.618 177.584 -0.010 0.000 1.073 158 A CA -0.629 51.407 52.037 -0.002 0.000 0.700 158 A CB 1.301 20.301 19.000 0.000 0.000 1.296 158 A HN 0.330 nan 8.150 nan 0.000 0.405 159 V N 1.365 121.270 119.914 -0.015 0.000 2.435 159 V HA 0.569 4.706 4.120 0.028 0.000 0.290 159 V C -0.467 175.613 176.094 -0.024 0.000 1.030 159 V CA -0.378 61.907 62.300 -0.024 0.000 0.881 159 V CB 1.517 33.320 31.823 -0.033 0.000 0.983 159 V HN 0.700 nan 8.190 nan 0.000 0.445 160 V N 3.718 123.615 119.914 -0.028 0.000 2.604 160 V HA 0.590 4.727 4.120 0.028 0.000 0.305 160 V C 0.209 176.271 176.094 -0.054 0.000 1.043 160 V CA -0.599 61.681 62.300 -0.033 0.000 0.888 160 V CB 2.344 34.155 31.823 -0.020 0.000 0.995 160 V HN 0.984 nan 8.190 nan 0.000 0.429 161 T N 1.490 115.999 114.554 -0.075 0.000 2.902 161 T HA 0.843 5.209 4.350 0.028 0.000 0.283 161 T C -0.401 174.191 174.700 -0.179 0.000 1.009 161 T CA -0.603 61.428 62.100 -0.117 0.000 1.051 161 T CB 1.718 70.520 68.868 -0.110 0.000 0.999 161 T HN 1.045 nan 8.240 nan 0.000 0.474 162 V N -1.684 118.072 119.914 -0.264 0.000 3.130 162 V HA 0.786 4.923 4.120 0.028 0.000 0.310 162 V C -3.254 172.471 176.094 -0.615 0.000 1.158 162 V CA -3.344 58.642 62.300 -0.523 0.000 1.029 162 V CB 1.498 33.045 31.823 -0.461 0.000 1.057 162 V HN 0.678 nan 8.190 nan 0.000 0.436 163 P HA 0.244 nan 4.420 nan 0.000 0.267 163 P C 0.763 177.686 177.300 -0.628 0.000 1.200 163 P CA 0.701 63.286 63.100 -0.858 0.000 0.772 163 P CB 0.907 31.782 31.700 -1.375 0.000 0.855 164 A N 3.216 125.819 122.820 -0.362 0.000 2.024 164 A HA -0.215 4.121 4.320 0.028 0.000 0.220 164 A C 1.474 179.029 177.584 -0.049 0.000 1.164 164 A CA 1.743 53.693 52.037 -0.146 0.000 0.643 164 A CB -1.620 17.356 19.000 -0.041 0.000 0.806 164 A HN 0.757 nan 8.150 nan 0.000 0.451 165 Y N -4.008 116.331 120.300 0.065 0.000 2.490 165 Y HA 0.523 5.089 4.550 0.027 0.000 0.281 165 Y C 0.204 176.243 175.900 0.232 0.000 1.174 165 Y CA -1.929 56.242 58.100 0.118 0.000 1.295 165 Y CB -0.749 37.767 38.460 0.094 0.000 1.062 165 Y HN 0.051 nan 8.280 nan 0.000 0.522 166 F N 4.035 123.862 119.950 -0.204 0.000 2.563 166 F HA 0.112 4.656 4.527 0.027 0.000 0.363 166 F C 0.669 176.469 175.800 0.001 0.000 1.123 166 F CA -1.066 56.883 58.000 -0.085 0.000 1.307 166 F CB 0.177 39.082 39.000 -0.159 0.000 1.115 166 F HN 0.312 nan 8.300 nan 0.000 0.592 167 N N 0.955 119.697 118.700 0.071 0.000 2.491 167 N HA 0.167 4.924 4.740 0.028 0.000 0.279 167 N C 0.344 175.865 175.510 0.017 0.000 1.236 167 N CA -0.541 52.533 53.050 0.041 0.000 0.982 167 N CB 0.217 38.710 38.487 0.010 0.000 1.194 167 N HN 0.326 nan 8.380 nan 0.000 0.582 168 D N -0.697 119.711 120.400 0.015 0.000 2.158 168 D HA -0.185 4.472 4.640 0.028 0.000 0.197 168 D C 1.546 177.840 176.300 -0.010 0.000 0.995 168 D CA 1.360 55.366 54.000 0.010 0.000 0.846 168 D CB -0.443 40.362 40.800 0.008 0.000 0.941 168 D HN 0.561 nan 8.370 nan 0.000 0.456 169 S N 0.031 115.710 115.700 -0.036 0.000 2.348 169 S HA -0.199 4.288 4.470 0.028 0.000 0.221 169 S C 1.895 176.445 174.600 -0.084 0.000 1.033 169 S CA 1.306 59.473 58.200 -0.055 0.000 1.010 169 S CB -0.103 63.059 63.200 -0.062 0.000 0.891 169 S HN 0.235 nan 8.310 nan 0.000 0.442 170 Q N 0.150 119.850 119.800 -0.167 0.000 2.096 170 Q HA -0.092 4.265 4.340 0.028 0.000 0.204 170 Q C 2.525 178.501 176.000 -0.041 0.000 0.982 170 Q CA 1.492 57.111 55.803 -0.305 0.000 0.850 170 Q CB -0.180 27.997 28.738 -0.936 0.000 0.901 170 Q HN 0.499 nan 8.270 nan 0.000 0.422 171 R N -0.070 120.468 120.500 0.063 0.000 2.081 171 R HA -0.176 4.181 4.340 0.028 0.000 0.235 171 R C 2.689 179.023 176.300 0.058 0.000 1.131 171 R CA 1.768 57.941 56.100 0.122 0.000 0.960 171 R CB -0.490 29.868 30.300 0.097 0.000 0.856 171 R HN 0.344 nan 8.270 nan 0.000 0.436 172 Q N 0.489 120.302 119.800 0.021 0.000 2.123 172 Q HA 0.045 4.402 4.340 0.028 0.000 0.199 172 Q C 2.108 178.112 176.000 0.005 0.000 0.966 172 Q CA 1.446 57.254 55.803 0.009 0.000 0.845 172 Q CB -0.541 28.195 28.738 -0.004 0.000 0.907 172 Q HN 0.529 nan 8.270 nan 0.000 0.439 173 A N 0.351 123.168 122.820 -0.004 0.000 1.930 173 A HA -0.091 4.246 4.320 0.028 0.000 0.217 173 A C 2.499 180.097 177.584 0.023 0.000 1.175 173 A CA 2.131 54.164 52.037 -0.007 0.000 0.627 173 A CB -0.703 18.280 19.000 -0.029 0.000 0.815 173 A HN 0.535 nan 8.150 nan 0.000 0.443 174 T N -0.483 114.104 114.554 0.055 0.000 2.777 174 T HA -0.112 4.254 4.350 0.028 0.000 0.266 174 T C 1.984 176.709 174.700 0.041 0.000 1.040 174 T CA 1.565 63.708 62.100 0.073 0.000 1.141 174 T CB -0.142 68.805 68.868 0.132 0.000 0.868 174 T HN 0.566 nan 8.240 nan 0.000 0.444 175 K N 0.682 121.102 120.400 0.034 0.000 2.097 175 K HA -0.166 4.171 4.320 0.028 0.000 0.206 175 K C 1.716 178.326 176.600 0.016 0.000 1.049 175 K CA 1.536 57.835 56.287 0.020 0.000 0.933 175 K CB -0.080 32.430 32.500 0.016 0.000 0.717 175 K HN 0.169 nan 8.250 nan 0.000 0.442 176 D N 0.368 120.777 120.400 0.015 0.000 2.117 176 D HA -0.125 4.532 4.640 0.028 0.000 0.197 176 D C 1.752 178.065 176.300 0.021 0.000 0.987 176 D CA 1.273 55.281 54.000 0.014 0.000 0.829 176 D CB -0.239 40.565 40.800 0.006 0.000 0.961 176 D HN 0.318 nan 8.370 nan 0.000 0.460 177 A N 0.783 123.617 122.820 0.023 0.000 1.917 177 A HA -0.104 4.233 4.320 0.028 0.000 0.219 177 A C 2.389 179.983 177.584 0.016 0.000 1.182 177 A CA 2.305 54.355 52.037 0.022 0.000 0.633 177 A CB -1.206 17.805 19.000 0.019 0.000 0.819 177 A HN 0.315 nan 8.150 nan 0.000 0.448 178 G N -0.599 108.210 108.800 0.014 0.000 2.446 178 G HA2 -0.036 3.941 3.960 0.028 0.000 0.217 178 G HA3 -0.036 3.941 3.960 0.028 0.000 0.217 178 G C 1.779 176.687 174.900 0.013 0.000 1.168 178 G CA 1.628 46.734 45.100 0.011 0.000 0.771 178 G HN 0.866 nan 8.290 nan 0.000 0.551 179 A N 0.704 123.533 122.820 0.015 0.000 1.902 179 A HA 0.029 4.366 4.320 0.028 0.000 0.217 179 A C 2.404 180.001 177.584 0.022 0.000 1.181 179 A CA 1.387 53.434 52.037 0.016 0.000 0.623 179 A CB -0.371 18.639 19.000 0.016 0.000 0.818 179 A HN 0.389 nan 8.150 nan 0.000 0.443 180 I N -0.246 120.340 120.570 0.027 0.000 2.394 180 I HA -0.223 3.964 4.170 0.028 0.000 0.251 180 I C 2.583 178.719 176.117 0.031 0.000 1.136 180 I CA 0.989 62.310 61.300 0.036 0.000 1.425 180 I CB -0.141 37.888 38.000 0.048 0.000 1.079 180 I HN 0.327 nan 8.210 nan 0.000 0.425 181 A N 0.425 123.258 122.820 0.022 0.000 2.235 181 A HA 0.272 4.609 4.320 0.028 0.000 0.208 181 A C 1.819 179.413 177.584 0.016 0.000 1.172 181 A CA 0.738 52.784 52.037 0.016 0.000 0.786 181 A CB -0.816 18.189 19.000 0.008 0.000 0.804 181 A HN 0.573 nan 8.150 nan 0.000 0.479 182 G N -1.131 107.680 108.800 0.018 0.000 2.160 182 G HA2 -0.209 3.768 3.960 0.028 0.000 0.244 182 G HA3 -0.209 3.768 3.960 0.028 0.000 0.244 182 G C -0.069 174.839 174.900 0.013 0.000 1.022 182 G CA 0.371 45.481 45.100 0.016 0.000 0.741 182 G HN 0.465 nan 8.290 nan 0.000 0.508 183 L N -0.010 121.220 121.223 0.012 0.000 2.309 183 L HA 0.440 4.797 4.340 0.028 0.000 0.282 183 L C 0.445 177.320 176.870 0.008 0.000 1.036 183 L CA -1.142 53.704 54.840 0.009 0.000 0.806 183 L CB 1.482 43.545 42.059 0.007 0.000 1.220 183 L HN 0.154 nan 8.230 nan 0.000 0.429 184 N N 2.263 120.967 118.700 0.007 0.000 2.439 184 N HA 0.160 4.917 4.740 0.028 0.000 0.243 184 N C -0.889 174.622 175.510 0.002 0.000 1.088 184 N CA -0.326 52.727 53.050 0.005 0.000 0.940 184 N CB 0.884 39.374 38.487 0.004 0.000 1.180 184 N HN 0.278 nan 8.380 nan 0.000 0.505 185 V N 6.242 126.157 119.914 0.002 0.000 2.387 185 V HA 0.043 4.180 4.120 0.028 0.000 0.260 185 V C 1.680 177.772 176.094 -0.004 0.000 1.054 185 V CA -0.015 62.284 62.300 -0.001 0.000 0.967 185 V CB 0.188 32.011 31.823 0.001 0.000 1.036 185 V HN 0.775 nan 8.190 nan 0.000 0.481 186 M N 3.237 122.832 119.600 -0.008 0.000 2.132 186 M HA 0.061 4.557 4.480 0.028 0.000 0.263 186 M C 1.066 177.358 176.300 -0.013 0.000 1.065 186 M CA 1.657 56.950 55.300 -0.011 0.000 1.122 186 M CB 0.085 32.675 32.600 -0.016 0.000 1.365 186 M HN 0.483 nan 8.290 nan 0.000 0.411 187 R N 0.013 120.503 120.500 -0.016 0.000 2.629 187 R HA 0.444 4.801 4.340 0.028 0.000 0.266 187 R C -1.676 174.612 176.300 -0.021 0.000 1.051 187 R CA -0.548 55.541 56.100 -0.018 0.000 0.895 187 R CB 2.412 32.697 30.300 -0.024 0.000 1.246 187 R HN 0.023 nan 8.270 nan 0.000 0.459 188 I N 5.340 125.900 120.570 -0.017 0.000 2.321 188 I HA 0.379 4.566 4.170 0.028 0.000 0.291 188 I C 0.537 176.631 176.117 -0.038 0.000 0.998 188 I CA -0.379 60.907 61.300 -0.023 0.000 1.227 188 I CB 1.054 39.053 38.000 -0.002 0.000 1.368 188 I HN 0.529 nan 8.210 nan 0.000 0.466 189 I N 4.106 124.637 120.570 -0.064 0.000 2.846 189 I HA 0.560 4.747 4.170 0.028 0.000 0.307 189 I C -0.222 175.826 176.117 -0.115 0.000 1.053 189 I CA -0.974 60.275 61.300 -0.084 0.000 1.050 189 I CB 1.985 39.925 38.000 -0.101 0.000 1.239 189 I HN 0.277 nan 8.210 nan 0.000 0.439 190 N N 3.508 122.136 118.700 -0.121 0.000 2.483 190 N HA 0.036 4.792 4.740 0.028 0.000 0.264 190 N C 0.581 175.997 175.510 -0.157 0.000 1.197 190 N CA 0.159 53.121 53.050 -0.146 0.000 0.927 190 N CB 1.075 39.496 38.487 -0.111 0.000 1.065 190 N HN 0.716 nan 8.380 nan 0.000 0.461 191 E N 2.500 122.592 120.200 -0.180 0.000 2.049 191 E HA -0.196 4.171 4.350 0.028 0.000 0.198 191 E C -0.771 175.763 176.600 -0.110 0.000 1.007 191 E CA 1.440 57.752 56.400 -0.147 0.000 0.809 191 E CB -0.529 29.071 29.700 -0.167 0.000 0.749 191 E HN 0.589 nan 8.360 nan 0.000 0.450 192 P HA -0.095 nan 4.420 nan 0.000 0.219 192 P C 1.111 178.364 177.300 -0.077 0.000 1.150 192 P CA 1.364 64.429 63.100 -0.059 0.000 0.814 192 P CB -0.002 31.676 31.700 -0.037 0.000 0.787 193 T N 0.234 114.702 114.554 -0.142 0.000 2.746 193 T HA -0.091 4.276 4.350 0.028 0.000 0.267 193 T C 2.052 176.543 174.700 -0.349 0.000 1.039 193 T CA 1.690 63.597 62.100 -0.321 0.000 1.142 193 T CB -0.865 67.781 68.868 -0.370 0.000 0.866 193 T HN 0.074 nan 8.240 nan 0.000 0.444 194 A N 1.753 124.444 122.820 -0.215 0.000 1.873 194 A HA -0.013 4.323 4.320 0.028 0.000 0.218 194 A C 2.679 180.214 177.584 -0.082 0.000 1.193 194 A CA 2.187 54.137 52.037 -0.144 0.000 0.629 194 A CB -1.301 17.643 19.000 -0.093 0.000 0.826 194 A HN 0.528 nan 8.150 nan 0.000 0.447 195 A N -0.385 122.410 122.820 -0.042 0.000 1.908 195 A HA 0.117 4.454 4.320 0.028 0.000 0.218 195 A C 2.527 180.174 177.584 0.105 0.000 1.181 195 A CA 2.371 54.430 52.037 0.037 0.000 0.627 195 A CB -1.073 17.967 19.000 0.066 0.000 0.818 195 A HN 1.178 nan 8.150 nan 0.000 0.445 196 A N -0.212 122.649 122.820 0.068 0.000 1.933 196 A HA -0.056 4.280 4.320 0.028 0.000 0.218 196 A C 2.102 179.777 177.584 0.152 0.000 1.175 196 A CA 1.446 53.576 52.037 0.156 0.000 0.628 196 A CB -0.597 18.542 19.000 0.231 0.000 0.814 196 A HN 0.505 nan 8.150 nan 0.000 0.444 197 I N -0.176 120.387 120.570 -0.012 0.000 2.286 197 I HA -0.298 3.889 4.170 0.028 0.000 0.248 197 I C 2.935 179.096 176.117 0.073 0.000 1.115 197 I CA 0.991 62.304 61.300 0.022 0.000 1.392 197 I CB -0.314 37.619 38.000 -0.111 0.000 1.065 197 I HN 0.367 nan 8.210 nan 0.000 0.418 198 A N 0.049 122.877 122.820 0.014 0.000 1.940 198 A HA -0.225 4.112 4.320 0.028 0.000 0.219 198 A C 1.850 179.227 177.584 -0.346 0.000 1.176 198 A CA 1.574 53.514 52.037 -0.162 0.000 0.631 198 A CB -0.860 17.907 19.000 -0.388 0.000 0.814 198 A HN 0.511 nan 8.150 nan 0.000 0.446 199 Y N -0.670 119.588 120.300 -0.070 0.000 2.470 199 Y HA 0.352 4.919 4.550 0.028 0.000 0.284 199 Y C 1.698 177.612 175.900 0.023 0.000 1.188 199 Y CA 0.244 58.314 58.100 -0.050 0.000 1.269 199 Y CB -0.010 38.420 38.460 -0.049 0.000 1.094 199 Y HN 0.438 nan 8.280 nan 0.000 0.518 200 G N 0.632 109.530 108.800 0.163 0.000 2.198 200 G HA2 -0.314 3.663 3.960 0.028 0.000 0.260 200 G HA3 -0.314 3.663 3.960 0.028 0.000 0.260 200 G C 0.910 175.897 174.900 0.144 0.000 1.025 200 G CA 0.610 45.800 45.100 0.149 0.000 0.769 200 G HN 0.500 nan 8.290 nan 0.000 0.507 201 L N 0.386 121.715 121.223 0.178 0.000 2.275 201 L HA 0.005 4.362 4.340 0.028 0.000 0.215 201 L C 2.338 179.243 176.870 0.058 0.000 1.119 201 L CA 1.491 56.407 54.840 0.126 0.000 0.790 201 L CB -0.318 41.835 42.059 0.157 0.000 0.919 201 L HN 0.501 nan 8.230 nan 0.000 0.443 202 D N -0.168 120.288 120.400 0.093 0.000 2.324 202 D HA -0.101 4.556 4.640 0.028 0.000 0.235 202 D C 0.830 177.119 176.300 -0.017 0.000 1.095 202 D CA 0.387 54.363 54.000 -0.041 0.000 0.871 202 D CB 0.084 40.864 40.800 -0.034 0.000 0.906 202 D HN 0.282 nan 8.370 nan 0.000 0.522 203 K N -0.779 119.631 120.400 0.016 0.000 2.761 203 K HA 0.152 4.489 4.320 0.028 0.000 0.196 203 K C 0.329 176.938 176.600 0.015 0.000 1.134 203 K CA -0.089 56.208 56.287 0.016 0.000 1.082 203 K CB 1.190 33.715 32.500 0.042 0.000 0.768 203 K HN 0.037 nan 8.250 nan 0.000 0.475 204 K N 1.412 121.812 120.400 -0.000 0.000 2.778 204 K HA 0.526 4.862 4.320 0.028 0.000 0.238 204 K C 0.517 177.107 176.600 -0.017 0.000 1.233 204 K CA 0.148 56.437 56.287 0.003 0.000 1.195 204 K CB -0.051 32.454 32.500 0.009 0.000 1.743 204 K HN 0.453 nan 8.250 nan 0.000 0.418 205 G N -1.027 107.765 108.800 -0.013 0.000 2.475 205 G HA2 0.378 4.355 3.960 0.028 0.000 0.223 205 G HA3 0.378 4.355 3.960 0.028 0.000 0.223 205 G C 0.406 175.285 174.900 -0.035 0.000 1.201 205 G CA 0.141 45.229 45.100 -0.019 0.000 0.962 205 G HN 1.604 nan 8.290 nan 0.000 0.586 206 T N -1.688 112.839 114.554 -0.045 0.000 2.883 206 T HA 1.028 5.395 4.350 0.028 0.000 0.301 206 T C 1.375 176.034 174.700 -0.068 0.000 1.158 206 T CA 1.291 63.360 62.100 -0.051 0.000 1.007 206 T CB 1.476 70.325 68.868 -0.031 0.000 1.186 206 T HN 2.904 nan 8.240 nan 0.000 0.499 207 G N -0.743 108.014 108.800 -0.071 0.000 2.728 207 G HA2 0.505 4.482 3.960 0.028 0.000 0.294 207 G HA3 0.505 4.482 3.960 0.028 0.000 0.294 207 G C 0.045 174.878 174.900 -0.111 0.000 1.342 207 G CA 0.464 45.521 45.100 -0.072 0.000 0.866 207 G HN 2.006 nan 8.290 nan 0.000 0.534 208 E N -0.178 119.966 120.200 -0.093 0.000 2.437 208 E HA 0.542 4.909 4.350 0.028 0.000 0.263 208 E C 0.702 177.169 176.600 -0.222 0.000 1.030 208 E CA 1.200 57.534 56.400 -0.109 0.000 0.934 208 E CB 0.555 30.231 29.700 -0.039 0.000 0.943 208 E HN 1.093 nan 8.360 nan 0.000 0.444 209 R N 1.062 121.421 120.500 -0.235 0.000 2.584 209 R HA 0.363 4.720 4.340 0.028 0.000 0.276 209 R C -1.365 174.890 176.300 -0.076 0.000 1.046 209 R CA -0.492 55.373 56.100 -0.392 0.000 0.906 209 R CB 1.353 31.416 30.300 -0.394 0.000 1.215 209 R HN 0.768 nan 8.270 nan 0.000 0.449 210 N N 1.811 120.620 118.700 0.181 0.000 2.362 210 N HA 0.519 5.276 4.740 0.028 0.000 0.298 210 N C -1.521 174.094 175.510 0.175 0.000 1.048 210 N CA -0.772 52.390 53.050 0.186 0.000 0.858 210 N CB 2.762 41.373 38.487 0.207 0.000 1.218 210 N HN 0.072 nan 8.380 nan 0.000 0.488 211 V N 1.973 121.955 119.914 0.115 0.000 2.638 211 V HA 0.383 4.520 4.120 0.028 0.000 0.306 211 V C -0.878 175.261 176.094 0.075 0.000 1.052 211 V CA -0.758 61.592 62.300 0.083 0.000 0.885 211 V CB 1.900 33.780 31.823 0.095 0.000 0.999 211 V HN 0.510 nan 8.190 nan 0.000 0.424 212 L N 5.796 127.041 121.223 0.036 0.000 2.287 212 L HA 0.613 4.970 4.340 0.028 0.000 0.287 212 L C -0.691 176.205 176.870 0.043 0.000 1.022 212 L CA -0.150 54.726 54.840 0.060 0.000 0.814 212 L CB 0.987 43.108 42.059 0.102 0.000 1.217 212 L HN 0.440 nan 8.230 nan 0.000 0.420 213 I N 5.487 126.095 120.570 0.063 0.000 2.315 213 I HA 0.190 4.377 4.170 0.028 0.000 0.291 213 I C -0.542 175.641 176.117 0.109 0.000 1.006 213 I CA -0.141 61.199 61.300 0.066 0.000 1.265 213 I CB 0.851 38.872 38.000 0.034 0.000 1.387 213 I HN 0.536 nan 8.210 nan 0.000 0.475 214 F N 6.498 126.451 119.950 0.004 0.000 2.332 214 F HA 0.349 4.893 4.527 0.027 0.000 0.368 214 F C -0.180 175.674 175.800 0.091 0.000 1.110 214 F CA -0.385 57.651 58.000 0.059 0.000 1.087 214 F CB 0.617 39.681 39.000 0.106 0.000 1.235 214 F HN 0.384 nan 8.300 nan 0.000 0.470 215 D N 7.122 127.423 120.400 -0.165 0.000 2.446 215 D HA 0.200 4.856 4.640 0.028 0.000 0.251 215 D C -1.689 174.606 176.300 -0.008 0.000 1.137 215 D CA -0.315 53.662 54.000 -0.038 0.000 0.890 215 D CB 1.162 41.925 40.800 -0.062 0.000 1.071 215 D HN 0.512 nan 8.370 nan 0.000 0.528 216 L N 4.139 125.450 121.223 0.147 0.000 2.295 216 L HA 0.688 5.045 4.340 0.028 0.000 0.281 216 L C 0.554 177.531 176.870 0.178 0.000 1.018 216 L CA -0.189 54.799 54.840 0.248 0.000 0.841 216 L CB 1.263 43.502 42.059 0.301 0.000 1.218 216 L HN 0.361 nan 8.230 nan 0.000 0.424 217 G N 2.371 111.245 108.800 0.123 0.000 2.773 217 G HA2 0.396 4.373 3.960 0.028 0.000 0.186 217 G HA3 0.396 4.373 3.960 0.028 0.000 0.186 217 G C 0.635 175.572 174.900 0.061 0.000 1.411 217 G CA 0.009 45.164 45.100 0.092 0.000 1.054 217 G HN 0.679 nan 8.290 nan 0.000 0.579 218 G N -1.536 107.303 108.800 0.065 0.000 2.796 218 G HA2 0.371 4.347 3.960 0.028 0.000 0.210 218 G HA3 0.371 4.347 3.960 0.028 0.000 0.210 218 G C 1.030 175.910 174.900 -0.034 0.000 1.146 218 G CA 1.286 46.409 45.100 0.038 0.000 0.779 218 G HN 1.045 nan 8.290 nan 0.000 0.535 219 G N -0.527 108.265 108.800 -0.014 0.000 2.663 219 G HA2 0.352 4.329 3.960 0.028 0.000 0.200 219 G HA3 0.352 4.329 3.960 0.028 0.000 0.200 219 G C 0.434 175.306 174.900 -0.047 0.000 1.114 219 G CA 0.913 45.990 45.100 -0.038 0.000 0.861 219 G HN 0.637 nan 8.290 nan 0.000 0.702 220 T N -2.014 112.540 114.554 0.000 0.000 2.906 220 T HA 0.689 5.056 4.350 0.028 0.000 0.295 220 T C -1.686 173.085 174.700 0.119 0.000 1.061 220 T CA -0.920 61.203 62.100 0.038 0.000 1.000 220 T CB 2.714 71.611 68.868 0.048 0.000 1.103 220 T HN 0.151 nan 8.240 nan 0.000 0.486 221 F N 1.633 121.548 119.950 -0.057 0.000 2.477 221 F HA 0.637 5.181 4.527 0.028 0.000 0.335 221 F C -1.524 174.221 175.800 -0.091 0.000 1.130 221 F CA -1.350 56.590 58.000 -0.099 0.000 0.948 221 F CB 1.374 40.322 39.000 -0.088 0.000 1.154 221 F HN 0.624 nan 8.300 nan 0.000 0.439 222 D N 5.597 125.611 120.400 -0.643 0.000 2.757 222 D HA 0.477 5.134 4.640 0.028 0.000 0.249 222 D C -1.216 174.701 176.300 -0.638 0.000 1.168 222 D CA -0.142 53.542 54.000 -0.528 0.000 0.870 222 D CB 2.916 43.618 40.800 -0.163 0.000 1.411 222 D HN 0.259 nan 8.370 nan 0.000 0.525 223 V N 1.372 120.963 119.914 -0.539 0.000 2.540 223 V HA 0.590 4.727 4.120 0.028 0.000 0.302 223 V C -0.189 175.828 176.094 -0.128 0.000 1.035 223 V CA -0.453 61.650 62.300 -0.328 0.000 0.873 223 V CB 1.985 33.623 31.823 -0.307 0.000 0.992 223 V HN 0.510 nan 8.190 nan 0.000 0.428 224 S N 4.451 120.124 115.700 -0.044 0.000 2.571 224 S HA 0.672 5.159 4.470 0.028 0.000 0.284 224 S C -1.123 173.504 174.600 0.046 0.000 1.128 224 S CA -0.453 57.750 58.200 0.004 0.000 0.970 224 S CB 1.853 65.052 63.200 -0.002 0.000 1.039 224 S HN 0.588 nan 8.310 nan 0.000 0.485 225 L N 4.463 125.722 121.223 0.060 0.000 2.280 225 L HA 0.660 5.017 4.340 0.028 0.000 0.287 225 L C -1.439 175.481 176.870 0.083 0.000 1.023 225 L CA -0.248 54.641 54.840 0.082 0.000 0.819 225 L CB 0.344 42.456 42.059 0.088 0.000 1.212 225 L HN 0.625 nan 8.230 nan 0.000 0.420 226 L N 3.564 124.845 121.223 0.097 0.000 2.333 226 L HA 0.770 5.127 4.340 0.028 0.000 0.269 226 L C 0.029 176.955 176.870 0.093 0.000 1.010 226 L CA -0.773 54.135 54.840 0.113 0.000 0.818 226 L CB 2.188 44.350 42.059 0.172 0.000 1.306 226 L HN 0.630 nan 8.230 nan 0.000 0.430 227 T N -1.227 113.367 114.554 0.068 0.000 2.912 227 T HA 0.770 5.137 4.350 0.028 0.000 0.288 227 T C -0.491 174.164 174.700 -0.074 0.000 1.030 227 T CA -0.643 61.464 62.100 0.012 0.000 1.020 227 T CB 1.914 70.790 68.868 0.013 0.000 1.056 227 T HN 0.394 nan 8.240 nan 0.000 0.480 228 I N 1.634 122.106 120.570 -0.163 0.000 2.448 228 I HA 0.403 4.590 4.170 0.028 0.000 0.281 228 I C -0.439 175.548 176.117 -0.217 0.000 1.027 228 I CA -0.634 60.471 61.300 -0.325 0.000 1.111 228 I CB 1.469 39.172 38.000 -0.496 0.000 1.236 228 I HN 0.677 nan 8.210 nan 0.000 0.452 229 E N 5.418 125.515 120.200 -0.173 0.000 2.224 229 E HA 0.244 4.611 4.350 0.028 0.000 0.265 229 E C -0.986 175.554 176.600 -0.100 0.000 0.878 229 E CA -0.745 55.590 56.400 -0.108 0.000 0.759 229 E CB 1.555 31.217 29.700 -0.064 0.000 1.164 229 E HN 0.451 nan 8.360 nan 0.000 0.414 230 D N 2.392 122.741 120.400 -0.085 0.000 2.701 230 D HA -0.221 4.436 4.640 0.028 0.000 0.235 230 D C 0.860 177.109 176.300 -0.085 0.000 1.155 230 D CA 1.685 55.643 54.000 -0.069 0.000 0.649 230 D CB -1.046 39.727 40.800 -0.044 0.000 1.050 230 D HN 1.041 nan 8.370 nan 0.000 0.425 231 G N -0.857 107.862 108.800 -0.135 0.000 2.162 231 G HA2 -0.334 3.643 3.960 0.028 0.000 0.260 231 G HA3 -0.334 3.643 3.960 0.028 0.000 0.260 231 G C 0.406 175.186 174.900 -0.200 0.000 0.976 231 G CA 0.444 45.446 45.100 -0.164 0.000 0.655 231 G HN 0.554 nan 8.290 nan 0.000 0.533 232 I N 0.077 120.533 120.570 -0.191 0.000 2.412 232 I HA 0.564 4.751 4.170 0.028 0.000 0.296 232 I C -0.010 176.002 176.117 -0.175 0.000 0.987 232 I CA -1.100 60.144 61.300 -0.093 0.000 1.180 232 I CB 1.210 39.198 38.000 -0.020 0.000 1.340 232 I HN -0.054 nan 8.210 nan 0.000 0.455 233 F N 3.679 123.628 119.950 -0.002 0.000 2.408 233 F HA 0.383 4.927 4.527 0.028 0.000 0.344 233 F C 0.163 175.966 175.800 0.005 0.000 1.112 233 F CA -0.343 57.658 58.000 0.002 0.000 1.096 233 F CB 1.081 40.082 39.000 0.001 0.000 1.129 233 F HN 0.380 nan 8.300 nan 0.000 0.486 234 E N 1.853 122.152 120.200 0.165 0.000 2.241 234 E HA 0.379 4.746 4.350 0.028 0.000 0.263 234 E C -1.266 175.398 176.600 0.107 0.000 0.882 234 E CA -0.666 55.799 56.400 0.108 0.000 0.769 234 E CB 2.114 31.850 29.700 0.060 0.000 1.185 234 E HN 0.250 nan 8.360 nan 0.000 0.415 235 V N 4.888 124.858 119.914 0.092 0.000 2.479 235 V HA 0.017 4.153 4.120 0.028 0.000 0.281 235 V C 1.092 177.225 176.094 0.065 0.000 1.031 235 V CA 0.043 62.388 62.300 0.076 0.000 1.038 235 V CB 0.782 32.640 31.823 0.058 0.000 0.981 235 V HN 0.657 nan 8.190 nan 0.000 0.478 236 K N 3.288 123.727 120.400 0.065 0.000 2.141 236 K HA 0.402 4.739 4.320 0.028 0.000 0.202 236 K C 0.539 177.172 176.600 0.054 0.000 1.045 236 K CA 1.083 57.405 56.287 0.057 0.000 0.971 236 K CB 0.521 33.057 32.500 0.059 0.000 0.795 236 K HN 0.761 nan 8.250 nan 0.000 0.459 237 A N 0.872 123.725 122.820 0.055 0.000 2.549 237 A HA 0.549 4.886 4.320 0.028 0.000 0.297 237 A C -0.799 176.812 177.584 0.045 0.000 1.061 237 A CA -0.565 51.502 52.037 0.050 0.000 0.690 237 A CB 1.407 20.437 19.000 0.049 0.000 1.287 237 A HN 0.142 nan 8.150 nan 0.000 0.402 238 T N -1.131 113.448 114.554 0.041 0.000 2.906 238 T HA 0.958 5.325 4.350 0.028 0.000 0.295 238 T C -0.342 174.359 174.700 0.002 0.000 1.061 238 T CA -0.088 62.031 62.100 0.031 0.000 1.000 238 T CB 1.753 70.669 68.868 0.080 0.000 1.103 238 T HN 2.376 nan 8.240 nan 0.000 0.486 239 A N 0.236 123.030 122.820 -0.042 0.000 2.599 239 A HA 1.064 5.401 4.320 0.028 0.000 0.290 239 A C 0.036 177.525 177.584 -0.159 0.000 1.101 239 A CA -0.218 51.777 52.037 -0.070 0.000 0.674 239 A CB 1.184 20.162 19.000 -0.038 0.000 1.277 239 A HN 2.189 nan 8.150 nan 0.000 0.419 240 G N -0.548 108.171 108.800 -0.134 0.000 2.398 240 G HA2 0.483 4.459 3.960 0.028 0.000 0.251 240 G HA3 0.483 4.459 3.960 0.028 0.000 0.251 240 G C -2.321 172.582 174.900 0.004 0.000 1.277 240 G CA 0.342 45.332 45.100 -0.184 0.000 0.927 240 G HN 1.250 nan 8.290 nan 0.000 0.477 241 D N -0.240 120.207 120.400 0.078 0.000 2.478 241 D HA 0.465 5.122 4.640 0.028 0.000 0.240 241 D C 1.208 177.565 176.300 0.094 0.000 1.364 241 D CA 0.412 54.489 54.000 0.127 0.000 0.987 241 D CB 1.225 42.157 40.800 0.220 0.000 1.328 241 D HN 0.670 nan 8.370 nan 0.000 0.584 242 T N 0.491 115.065 114.554 0.034 0.000 3.215 242 T HA 0.025 4.391 4.350 0.028 0.000 0.254 242 T C 0.454 175.024 174.700 -0.217 0.000 1.149 242 T CA 0.681 62.751 62.100 -0.051 0.000 1.042 242 T CB -0.335 68.481 68.868 -0.086 0.000 0.966 242 T HN 0.395 nan 8.240 nan 0.000 0.534 243 H N -0.289 118.789 119.070 0.014 0.000 2.651 243 H HA 0.584 5.157 4.556 0.027 0.000 0.241 243 H C -1.035 174.255 175.328 -0.063 0.000 1.225 243 H CA -0.607 55.427 56.048 -0.022 0.000 0.942 243 H CB 0.516 30.256 29.762 -0.037 0.000 1.996 243 H HN 0.215 nan 8.280 nan 0.000 0.600 244 L N 0.661 121.885 121.223 0.003 0.000 2.406 244 L HA 0.777 5.134 4.340 0.028 0.000 0.272 244 L C -0.035 176.734 176.870 -0.169 0.000 0.980 244 L CA 0.004 54.776 54.840 -0.112 0.000 0.831 244 L CB 1.283 43.355 42.059 0.022 0.000 1.253 244 L HN 0.322 nan 8.230 nan 0.000 0.406 245 G N 1.973 110.498 108.800 -0.459 0.000 2.341 245 G HA2 0.354 4.331 3.960 0.028 0.000 0.299 245 G HA3 0.354 4.331 3.960 0.028 0.000 0.299 245 G C 0.343 174.592 174.900 -1.085 0.000 1.274 245 G CA -0.088 44.690 45.100 -0.538 0.000 0.853 245 G HN 0.819 nan 8.290 nan 0.000 0.493 246 G N -0.287 108.136 108.800 -0.628 0.000 2.503 246 G HA2 -0.165 3.812 3.960 0.028 0.000 0.221 246 G HA3 -0.165 3.812 3.960 0.028 0.000 0.221 246 G C 1.280 175.995 174.900 -0.308 0.000 1.131 246 G CA 1.872 46.724 45.100 -0.414 0.000 0.756 246 G HN 0.520 nan 8.290 nan 0.000 0.572 247 E N 0.858 120.918 120.200 -0.232 0.000 2.153 247 E HA -0.087 4.280 4.350 0.028 0.000 0.194 247 E C 2.047 178.566 176.600 -0.135 0.000 0.988 247 E CA 0.876 57.208 56.400 -0.112 0.000 0.811 247 E CB -0.197 29.471 29.700 -0.055 0.000 0.746 247 E HN 0.500 nan 8.360 nan 0.000 0.466 248 D N -0.255 119.945 120.400 -0.333 0.000 2.224 248 D HA -0.094 4.563 4.640 0.028 0.000 0.205 248 D C 1.585 177.899 176.300 0.024 0.000 0.965 248 D CA 0.562 54.410 54.000 -0.255 0.000 0.852 248 D CB -0.053 40.396 40.800 -0.585 0.000 0.947 248 D HN 0.192 nan 8.370 nan 0.000 0.494 249 F N 1.583 121.559 119.950 0.043 0.000 2.293 249 F HA 0.009 4.551 4.527 0.026 0.000 0.297 249 F C 2.034 178.007 175.800 0.288 0.000 1.089 249 F CA 0.116 58.255 58.000 0.232 0.000 1.377 249 F CB -0.920 38.317 39.000 0.395 0.000 1.051 249 F HN -0.195 nan 8.300 nan 0.000 0.511 250 D N 0.356 120.942 120.400 0.310 0.000 2.097 250 D HA -0.159 4.498 4.640 0.028 0.000 0.195 250 D C 1.951 178.362 176.300 0.185 0.000 0.989 250 D CA 1.174 55.293 54.000 0.198 0.000 0.827 250 D CB -0.440 40.422 40.800 0.104 0.000 0.966 250 D HN 0.052 nan 8.370 nan 0.000 0.456 251 N N 0.460 119.255 118.700 0.158 0.000 2.094 251 N HA -0.132 4.625 4.740 0.028 0.000 0.191 251 N C 1.726 177.347 175.510 0.184 0.000 1.023 251 N CA 0.768 53.903 53.050 0.142 0.000 0.857 251 N CB -0.101 38.457 38.487 0.119 0.000 1.013 251 N HN 0.134 nan 8.380 nan 0.000 0.426 252 R N 0.716 121.365 120.500 0.248 0.000 2.081 252 R HA 0.017 4.374 4.340 0.028 0.000 0.235 252 R C 2.357 178.812 176.300 0.259 0.000 1.131 252 R CA 0.501 56.745 56.100 0.241 0.000 0.960 252 R CB -0.961 29.486 30.300 0.246 0.000 0.856 252 R HN 0.329 nan 8.270 nan 0.000 0.436 253 L N 0.199 121.596 121.223 0.289 0.000 2.046 253 L HA -0.172 4.185 4.340 0.028 0.000 0.208 253 L C 2.507 179.543 176.870 0.276 0.000 1.077 253 L CA 1.075 56.085 54.840 0.283 0.000 0.747 253 L CB -0.542 41.647 42.059 0.217 0.000 0.896 253 L HN -0.063 nan 8.230 nan 0.000 0.432 254 V N -0.554 119.476 119.914 0.194 0.000 2.307 254 V HA -0.254 3.883 4.120 0.028 0.000 0.245 254 V C 2.423 178.587 176.094 0.117 0.000 1.045 254 V CA 1.795 64.172 62.300 0.128 0.000 1.024 254 V CB -0.388 31.482 31.823 0.080 0.000 0.651 254 V HN 0.367 nan 8.190 nan 0.000 0.449 255 E N -0.351 119.932 120.200 0.139 0.000 2.268 255 E HA -0.164 4.203 4.350 0.028 0.000 0.195 255 E C 1.747 178.437 176.600 0.151 0.000 0.995 255 E CA 0.828 57.295 56.400 0.112 0.000 0.836 255 E CB -0.327 29.437 29.700 0.107 0.000 0.763 255 E HN 0.602 nan 8.360 nan 0.000 0.491 256 F N -0.426 119.571 119.950 0.079 0.000 2.163 256 F HA -0.156 4.387 4.527 0.027 0.000 0.297 256 F C 1.972 177.840 175.800 0.113 0.000 1.094 256 F CA 1.237 59.292 58.000 0.092 0.000 1.290 256 F CB -0.510 38.556 39.000 0.109 0.000 1.017 256 F HN 0.044 nan 8.300 nan 0.000 0.483 257 C N -0.163 119.153 119.300 0.026 0.000 2.435 257 C HA -0.085 4.392 4.460 0.028 0.000 0.279 257 C C 2.843 177.767 174.990 -0.110 0.000 1.321 257 C CA 0.883 59.885 59.018 -0.027 0.000 1.752 257 C CB -1.192 26.639 27.740 0.152 0.000 1.959 257 C HN 0.429 nan 8.230 nan 0.000 0.500 258 V N 0.730 120.592 119.914 -0.087 0.000 2.295 258 V HA -0.262 3.874 4.120 0.028 0.000 0.246 258 V C 2.485 178.555 176.094 -0.041 0.000 1.049 258 V CA 1.935 64.181 62.300 -0.090 0.000 1.024 258 V CB -0.743 31.039 31.823 -0.068 0.000 0.648 258 V HN 0.620 nan 8.190 nan 0.000 0.447 259 Q N -0.526 119.236 119.800 -0.065 0.000 2.123 259 Q HA -0.224 4.133 4.340 0.028 0.000 0.199 259 Q C 2.049 177.993 176.000 -0.094 0.000 0.966 259 Q CA 1.692 57.459 55.803 -0.059 0.000 0.845 259 Q CB -0.243 28.469 28.738 -0.044 0.000 0.907 259 Q HN 0.690 nan 8.270 nan 0.000 0.439 260 D N 0.120 120.396 120.400 -0.208 0.000 2.178 260 D HA -0.175 4.482 4.640 0.028 0.000 0.201 260 D C 1.379 177.700 176.300 0.034 0.000 0.980 260 D CA 0.748 54.649 54.000 -0.165 0.000 0.842 260 D CB -0.035 40.554 40.800 -0.352 0.000 0.948 260 D HN 0.148 nan 8.370 nan 0.000 0.472 261 F N 0.891 120.784 119.950 -0.096 0.000 2.206 261 F HA 0.079 4.628 4.527 0.036 0.000 0.298 261 F C 2.042 177.813 175.800 -0.049 0.000 1.090 261 F CA 1.010 58.959 58.000 -0.085 0.000 1.323 261 F CB 0.072 38.899 39.000 -0.289 0.000 1.028 261 F HN -0.162 nan 8.300 nan 0.000 0.492 262 K N 0.008 120.437 120.400 0.048 0.000 2.002 262 K HA -0.176 4.160 4.320 0.028 0.000 0.209 262 K C 2.420 178.983 176.600 -0.060 0.000 1.048 262 K CA 1.759 58.043 56.287 -0.006 0.000 0.930 262 K CB -0.437 32.072 32.500 0.015 0.000 0.714 262 K HN 0.200 nan 8.250 nan 0.000 0.438 263 R N 1.417 121.887 120.500 -0.050 0.000 2.237 263 R HA -0.072 4.285 4.340 0.028 0.000 0.219 263 R C 2.133 178.393 176.300 -0.067 0.000 1.080 263 R CA 2.016 58.087 56.100 -0.047 0.000 0.995 263 R CB -1.317 28.963 30.300 -0.033 0.000 0.875 263 R HN 0.380 nan 8.270 nan 0.000 0.462 264 K N -0.126 120.211 120.400 -0.106 0.000 2.352 264 K HA 0.189 4.526 4.320 0.028 0.000 0.194 264 K C 0.455 176.941 176.600 -0.191 0.000 1.038 264 K CA 0.467 56.681 56.287 -0.123 0.000 1.023 264 K CB 0.291 32.735 32.500 -0.094 0.000 0.840 264 K HN 0.424 nan 8.250 nan 0.000 0.519 265 N N -0.112 118.434 118.700 -0.257 0.000 2.751 265 N HA 0.227 4.984 4.740 0.028 0.000 0.234 265 N C -0.422 175.001 175.510 -0.144 0.000 1.403 265 N CA 0.622 53.523 53.050 -0.248 0.000 0.747 265 N CB 1.235 39.454 38.487 -0.448 0.000 1.326 265 N HN 0.469 nan 8.380 nan 0.000 0.532 266 R N 0.796 121.248 120.500 -0.080 0.000 3.387 266 R HA -0.174 4.183 4.340 0.028 0.000 0.254 266 R C 1.123 177.417 176.300 -0.011 0.000 1.006 266 R CA 1.951 58.030 56.100 -0.035 0.000 0.677 266 R CB -2.813 27.475 30.300 -0.021 0.000 1.063 266 R HN 1.292 nan 8.270 nan 0.000 0.453 267 G N -1.270 107.519 108.800 -0.018 0.000 2.273 267 G HA2 -0.229 3.748 3.960 0.028 0.000 0.280 267 G HA3 -0.229 3.748 3.960 0.028 0.000 0.280 267 G C 0.297 175.228 174.900 0.052 0.000 1.047 267 G CA 0.365 45.472 45.100 0.011 0.000 0.869 267 G HN 1.084 nan 8.290 nan 0.000 0.502 268 M N 0.752 120.406 119.600 0.090 0.000 2.156 268 M HA 0.170 4.667 4.480 0.028 0.000 0.345 268 M C 0.136 176.534 176.300 0.164 0.000 1.398 268 M CA -0.220 55.206 55.300 0.212 0.000 1.148 268 M CB 0.678 33.514 32.600 0.393 0.000 1.663 268 M HN 0.197 nan 8.290 nan 0.000 0.464 269 D N 4.609 125.034 120.400 0.041 0.000 2.402 269 D HA 0.193 4.850 4.640 0.028 0.000 0.235 269 D C 0.895 176.981 176.300 -0.357 0.000 1.226 269 D CA -0.458 53.489 54.000 -0.089 0.000 0.918 269 D CB 0.541 41.313 40.800 -0.047 0.000 1.043 269 D HN 0.498 nan 8.370 nan 0.000 0.506 270 L N 1.891 122.793 121.223 -0.535 0.000 2.622 270 L HA 0.104 4.461 4.340 0.028 0.000 0.233 270 L C 1.806 178.330 176.870 -0.577 0.000 1.156 270 L CA 0.974 55.212 54.840 -1.003 0.000 0.866 270 L CB -1.718 39.759 42.059 -0.971 0.000 0.980 270 L HN 0.313 nan 8.230 nan 0.000 0.448 271 T N -3.986 110.372 114.554 -0.328 0.000 3.051 271 T HA -0.128 4.238 4.350 0.028 0.000 0.269 271 T C 1.667 176.288 174.700 -0.132 0.000 1.127 271 T CA 1.212 63.203 62.100 -0.182 0.000 1.107 271 T CB -1.238 67.567 68.868 -0.104 0.000 0.898 271 T HN 0.623 nan 8.240 nan 0.000 0.517 272 T N 0.215 114.673 114.554 -0.160 0.000 2.821 272 T HA -0.080 4.287 4.350 0.028 0.000 0.267 272 T C 1.071 175.777 174.700 0.009 0.000 1.046 272 T CA 0.689 62.765 62.100 -0.041 0.000 1.139 272 T CB -0.559 68.331 68.868 0.038 0.000 0.871 272 T HN 0.523 nan 8.240 nan 0.000 0.454 273 N N 1.186 119.881 118.700 -0.008 0.000 2.521 273 N HA 0.405 5.162 4.740 0.028 0.000 0.236 273 N C 1.240 176.749 175.510 -0.001 0.000 1.067 273 N CA 0.090 53.178 53.050 0.062 0.000 0.939 273 N CB 1.033 39.641 38.487 0.201 0.000 1.201 273 N HN 0.338 nan 8.380 nan 0.000 0.511 274 A N 4.404 127.232 122.820 0.014 0.000 2.032 274 A HA -0.179 4.158 4.320 0.028 0.000 0.221 274 A C 2.260 179.848 177.584 0.006 0.000 1.165 274 A CA 0.987 53.029 52.037 0.010 0.000 0.645 274 A CB -0.234 18.786 19.000 0.033 0.000 0.807 274 A HN 0.660 nan 8.150 nan 0.000 0.453 275 R N -0.304 120.206 120.500 0.016 0.000 2.062 275 R HA -0.053 4.304 4.340 0.028 0.000 0.231 275 R C 2.366 178.661 176.300 -0.008 0.000 1.136 275 R CA 1.584 57.691 56.100 0.012 0.000 0.948 275 R CB -0.777 29.537 30.300 0.024 0.000 0.845 275 R HN 0.455 nan 8.270 nan 0.000 0.430 276 A N 1.029 123.842 122.820 -0.012 0.000 1.972 276 A HA -0.153 4.184 4.320 0.028 0.000 0.219 276 A C 2.097 179.618 177.584 -0.106 0.000 1.169 276 A CA 1.003 53.009 52.037 -0.052 0.000 0.635 276 A CB -0.464 18.511 19.000 -0.042 0.000 0.810 276 A HN 0.308 nan 8.150 nan 0.000 0.446 277 L N -0.462 120.701 121.223 -0.099 0.000 2.056 277 L HA -0.068 4.289 4.340 0.028 0.000 0.207 277 L C 2.365 179.201 176.870 -0.056 0.000 1.078 277 L CA 2.228 57.010 54.840 -0.097 0.000 0.749 277 L CB -0.600 41.414 42.059 -0.076 0.000 0.901 277 L HN 0.391 nan 8.230 nan 0.000 0.433 278 R N -0.045 120.433 120.500 -0.035 0.000 2.062 278 R HA -0.087 4.270 4.340 0.028 0.000 0.231 278 R C 2.388 178.672 176.300 -0.026 0.000 1.136 278 R CA 1.651 57.736 56.100 -0.025 0.000 0.948 278 R CB -0.496 29.794 30.300 -0.016 0.000 0.845 278 R HN 0.295 nan 8.270 nan 0.000 0.430 279 R N -0.042 120.442 120.500 -0.026 0.000 2.113 279 R HA -0.188 4.169 4.340 0.028 0.000 0.244 279 R C 2.251 178.542 176.300 -0.014 0.000 1.142 279 R CA 1.849 57.938 56.100 -0.017 0.000 0.953 279 R CB -0.837 29.454 30.300 -0.015 0.000 0.860 279 R HN 0.223 nan 8.270 nan 0.000 0.438 280 L N 1.110 122.311 121.223 -0.038 0.000 2.012 280 L HA -0.200 4.157 4.340 0.028 0.000 0.210 280 L C 2.500 179.373 176.870 0.004 0.000 1.073 280 L CA 1.805 56.628 54.840 -0.028 0.000 0.748 280 L CB -0.419 41.580 42.059 -0.101 0.000 0.891 280 L HN 0.028 nan 8.230 nan 0.000 0.431 281 R N -1.401 119.094 120.500 -0.008 0.000 2.081 281 R HA -0.149 4.208 4.340 0.028 0.000 0.235 281 R C 2.034 178.339 176.300 0.008 0.000 1.131 281 R CA 1.901 58.005 56.100 0.007 0.000 0.960 281 R CB -0.405 29.893 30.300 -0.002 0.000 0.856 281 R HN 0.425 nan 8.270 nan 0.000 0.436 282 T N 1.025 115.576 114.554 -0.004 0.000 2.788 282 T HA -0.110 4.257 4.350 0.028 0.000 0.268 282 T C 1.590 176.293 174.700 0.005 0.000 1.044 282 T CA 1.078 63.174 62.100 -0.008 0.000 1.139 282 T CB -0.065 68.793 68.868 -0.018 0.000 0.867 282 T HN 0.292 nan 8.240 nan 0.000 0.454 283 Q N 0.004 119.815 119.800 0.018 0.000 2.311 283 Q HA 0.080 4.436 4.340 0.028 0.000 0.203 283 Q C 2.599 178.617 176.000 0.030 0.000 0.954 283 Q CA 0.520 56.340 55.803 0.028 0.000 0.885 283 Q CB -0.720 28.047 28.738 0.049 0.000 0.963 283 Q HN 0.557 nan 8.270 nan 0.000 0.471 284 C N 0.707 120.030 119.300 0.038 0.000 2.489 284 C HA -0.091 4.386 4.460 0.028 0.000 0.279 284 C C 2.646 177.635 174.990 -0.001 0.000 1.266 284 C CA 0.784 59.823 59.018 0.036 0.000 1.707 284 C CB -0.579 27.202 27.740 0.069 0.000 2.059 284 C HN 0.550 nan 8.230 nan 0.000 0.481 285 E N 1.657 121.864 120.200 0.011 0.000 2.086 285 E HA -0.300 4.067 4.350 0.028 0.000 0.205 285 E C 2.108 178.698 176.600 -0.016 0.000 1.027 285 E CA 2.265 58.669 56.400 0.007 0.000 0.830 285 E CB -0.378 29.333 29.700 0.018 0.000 0.751 285 E HN 0.519 nan 8.360 nan 0.000 0.456 286 R N 0.197 120.689 120.500 -0.012 0.000 2.097 286 R HA -0.170 4.187 4.340 0.028 0.000 0.236 286 R C 2.268 178.545 176.300 -0.038 0.000 1.135 286 R CA 2.399 58.488 56.100 -0.019 0.000 0.934 286 R CB -1.044 29.251 30.300 -0.008 0.000 0.846 286 R HN 0.246 nan 8.270 nan 0.000 0.431 287 A N 0.852 123.646 122.820 -0.043 0.000 1.883 287 A HA -0.224 4.113 4.320 0.028 0.000 0.217 287 A C 2.181 179.679 177.584 -0.144 0.000 1.186 287 A CA 1.893 53.888 52.037 -0.070 0.000 0.624 287 A CB -0.790 18.180 19.000 -0.050 0.000 0.822 287 A HN 0.532 nan 8.150 nan 0.000 0.444 288 K N -0.371 119.903 120.400 -0.211 0.000 2.052 288 K HA -0.259 4.078 4.320 0.028 0.000 0.215 288 K C 2.283 178.764 176.600 -0.198 0.000 1.053 288 K CA 2.015 58.082 56.287 -0.367 0.000 0.934 288 K CB -0.245 32.090 32.500 -0.275 0.000 0.717 288 K HN 0.486 nan 8.250 nan 0.000 0.450 289 R N -0.368 120.075 120.500 -0.095 0.000 2.081 289 R HA -0.082 4.275 4.340 0.028 0.000 0.235 289 R C 2.415 178.687 176.300 -0.047 0.000 1.131 289 R CA 1.808 57.879 56.100 -0.048 0.000 0.960 289 R CB -0.590 29.690 30.300 -0.033 0.000 0.856 289 R HN 0.312 nan 8.270 nan 0.000 0.436 290 T N 1.956 116.478 114.554 -0.054 0.000 2.737 290 T HA -0.098 4.269 4.350 0.028 0.000 0.269 290 T C 1.674 176.350 174.700 -0.041 0.000 1.040 290 T CA 1.058 63.133 62.100 -0.041 0.000 1.142 290 T CB -0.094 68.752 68.868 -0.038 0.000 0.861 290 T HN 0.182 nan 8.240 nan 0.000 0.456 291 L N 0.895 122.077 121.223 -0.069 0.000 2.610 291 L HA 0.117 4.474 4.340 0.028 0.000 0.232 291 L C 2.042 178.909 176.870 -0.004 0.000 1.149 291 L CA 0.332 55.145 54.840 -0.045 0.000 0.872 291 L CB -0.256 41.747 42.059 -0.094 0.000 0.992 291 L HN 0.187 nan 8.230 nan 0.000 0.447 292 S N -1.061 114.634 115.700 -0.009 0.000 2.548 292 S HA 0.001 4.488 4.470 0.028 0.000 0.215 292 S C 1.763 176.362 174.600 -0.001 0.000 0.976 292 S CA 0.757 58.962 58.200 0.008 0.000 0.908 292 S CB 0.298 63.507 63.200 0.014 0.000 0.781 292 S HN 0.596 nan 8.310 nan 0.000 0.519 293 S N -0.471 115.226 115.700 -0.006 0.000 3.056 293 S HA 0.293 4.780 4.470 0.028 0.000 0.255 293 S C 0.690 175.287 174.600 -0.005 0.000 1.079 293 S CA -0.394 57.802 58.200 -0.006 0.000 0.810 293 S CB 0.121 63.316 63.200 -0.009 0.000 0.810 293 S HN 0.141 nan 8.310 nan 0.000 0.477 294 S N 2.148 117.844 115.700 -0.007 0.000 2.687 294 S HA 0.483 4.970 4.470 0.028 0.000 0.283 294 S C 1.196 175.796 174.600 -0.000 0.000 1.170 294 S CA -0.045 58.153 58.200 -0.004 0.000 1.008 294 S CB 1.510 64.706 63.200 -0.007 0.000 1.026 294 S HN 0.628 nan 8.310 nan 0.000 0.541 295 T N -0.385 114.171 114.554 0.003 0.000 2.985 295 T HA 0.093 4.460 4.350 0.028 0.000 0.266 295 T C 0.315 175.021 174.700 0.010 0.000 1.076 295 T CA 0.622 62.728 62.100 0.009 0.000 1.135 295 T CB 0.002 68.874 68.868 0.008 0.000 0.890 295 T HN 0.410 nan 8.240 nan 0.000 0.480 296 Q N 0.338 120.140 119.800 0.004 0.000 2.413 296 Q HA 0.791 5.148 4.340 0.028 0.000 0.276 296 Q C -1.247 174.751 176.000 -0.003 0.000 1.099 296 Q CA -0.787 55.019 55.803 0.004 0.000 0.814 296 Q CB 2.570 31.311 28.738 0.006 0.000 1.379 296 Q HN 0.401 nan 8.270 nan 0.000 0.436 297 A N 0.754 123.572 122.820 -0.004 0.000 2.454 297 A HA 0.853 5.189 4.320 0.028 0.000 0.302 297 A C -0.916 176.668 177.584 0.000 0.000 1.079 297 A CA -0.528 51.504 52.037 -0.009 0.000 0.731 297 A CB 1.786 20.771 19.000 -0.025 0.000 1.299 297 A HN 0.532 nan 8.150 nan 0.000 0.413 298 T N 1.831 116.385 114.554 -0.001 0.000 2.812 298 T HA 0.545 4.912 4.350 0.028 0.000 0.282 298 T C -0.404 174.299 174.700 0.005 0.000 0.990 298 T CA -0.015 62.085 62.100 -0.000 0.000 0.960 298 T CB 0.624 69.489 68.868 -0.005 0.000 0.948 298 T HN 0.447 nan 8.240 nan 0.000 0.438 299 I N 2.765 123.339 120.570 0.006 0.000 2.392 299 I HA 0.644 4.831 4.170 0.028 0.000 0.295 299 I C 0.457 176.572 176.117 -0.005 0.000 0.985 299 I CA -0.412 60.902 61.300 0.023 0.000 1.221 299 I CB 1.257 39.300 38.000 0.071 0.000 1.366 299 I HN 0.826 nan 8.210 nan 0.000 0.467 300 E N 6.206 126.423 120.200 0.027 0.000 2.466 300 E HA 0.653 5.020 4.350 0.028 0.000 0.308 300 E C -1.445 175.191 176.600 0.060 0.000 0.933 300 E CA -0.453 55.962 56.400 0.026 0.000 0.800 300 E CB 1.254 30.959 29.700 0.010 0.000 1.434 300 E HN 0.659 nan 8.360 nan 0.000 0.389 301 L N -0.357 120.928 121.223 0.103 0.000 2.385 301 L HA 1.012 5.369 4.340 0.028 0.000 0.273 301 L C 0.175 177.111 176.870 0.110 0.000 0.990 301 L CA -0.393 54.508 54.840 0.103 0.000 0.821 301 L CB 0.755 42.885 42.059 0.119 0.000 1.279 301 L HN 1.029 nan 8.230 nan 0.000 0.412 302 D N 0.588 121.034 120.400 0.077 0.000 2.304 302 D HA 0.506 5.163 4.640 0.028 0.000 0.247 302 D C 0.894 177.239 176.300 0.075 0.000 1.089 302 D CA 0.260 54.304 54.000 0.073 0.000 0.910 302 D CB 1.218 42.048 40.800 0.050 0.000 1.199 302 D HN 2.351 nan 8.370 nan 0.000 0.426 303 S N 0.176 115.925 115.700 0.081 0.000 3.477 303 S HA -0.185 4.302 4.470 0.028 0.000 0.371 303 S C 0.908 175.549 174.600 0.068 0.000 0.965 303 S CA 0.744 58.987 58.200 0.071 0.000 1.239 303 S CB -1.601 61.626 63.200 0.043 0.000 0.918 303 S HN 0.805 nan 8.310 nan 0.000 0.498 304 L N 1.127 122.405 121.223 0.092 0.000 2.007 304 L HA 0.231 4.588 4.340 0.028 0.000 0.205 304 L C 0.618 177.523 176.870 0.057 0.000 1.073 304 L CA 1.351 56.211 54.840 0.034 0.000 0.744 304 L CB 0.166 42.207 42.059 -0.029 0.000 0.898 304 L HN 0.706 nan 8.230 nan 0.000 0.435 305 Y N 0.913 121.167 120.300 -0.076 0.000 2.354 305 Y HA 0.249 4.807 4.550 0.014 0.000 0.330 305 Y C -0.441 175.520 175.900 0.102 0.000 1.011 305 Y CA -1.558 56.516 58.100 -0.043 0.000 1.099 305 Y CB 0.781 39.124 38.460 -0.195 0.000 1.179 305 Y HN 0.275 nan 8.280 nan 0.000 0.442 306 E N 3.808 123.786 120.200 -0.371 0.000 2.513 306 E HA -0.241 4.126 4.350 0.028 0.000 0.257 306 E C 1.044 177.601 176.600 -0.072 0.000 1.098 306 E CA 1.174 57.404 56.400 -0.285 0.000 0.752 306 E CB -1.623 27.868 29.700 -0.349 0.000 1.324 306 E HN 1.380 nan 8.360 nan 0.000 0.403 307 G N -0.463 108.326 108.800 -0.019 0.000 2.189 307 G HA2 -0.322 3.655 3.960 0.028 0.000 0.267 307 G HA3 -0.322 3.655 3.960 0.028 0.000 0.267 307 G C 0.336 175.278 174.900 0.070 0.000 0.975 307 G CA 0.429 45.542 45.100 0.023 0.000 0.644 307 G HN 0.362 nan 8.290 nan 0.000 0.537 308 I N 1.597 122.245 120.570 0.130 0.000 2.365 308 I HA 0.322 4.509 4.170 0.028 0.000 0.291 308 I C 0.033 176.301 176.117 0.250 0.000 1.004 308 I CA -0.836 60.574 61.300 0.183 0.000 1.311 308 I CB 1.040 39.176 38.000 0.227 0.000 1.401 308 I HN -0.038 nan 8.210 nan 0.000 0.491 309 D N 5.142 125.662 120.400 0.201 0.000 2.344 309 D HA 0.264 4.921 4.640 0.028 0.000 0.244 309 D C -0.636 175.869 176.300 0.342 0.000 1.134 309 D CA 0.340 54.469 54.000 0.215 0.000 0.930 309 D CB 0.929 41.807 40.800 0.130 0.000 1.175 309 D HN 0.322 nan 8.370 nan 0.000 0.437 310 Y N -0.020 120.376 120.300 0.160 0.000 2.512 310 Y HA 0.503 5.059 4.550 0.010 0.000 0.348 310 Y C -0.828 175.137 175.900 0.109 0.000 0.990 310 Y CA -0.805 57.404 58.100 0.183 0.000 1.033 310 Y CB 1.964 40.545 38.460 0.202 0.000 1.259 310 Y HN 0.275 nan 8.280 nan 0.000 0.461 311 S N 4.279 119.648 115.700 -0.553 0.000 2.535 311 S HA 0.818 5.305 4.470 0.028 0.000 0.272 311 S C -2.384 171.887 174.600 -0.548 0.000 1.149 311 S CA -0.403 57.555 58.200 -0.404 0.000 0.888 311 S CB 1.174 64.278 63.200 -0.160 0.000 1.110 311 S HN 1.164 nan 8.310 nan 0.000 0.463 312 V N 2.802 122.524 119.914 -0.320 0.000 3.036 312 V HA 0.790 4.927 4.120 0.028 0.000 0.288 312 V C -0.964 175.107 176.094 -0.037 0.000 1.407 312 V CA 0.084 62.286 62.300 -0.163 0.000 0.983 312 V CB 1.721 33.464 31.823 -0.133 0.000 1.128 312 V HN 1.574 nan 8.190 nan 0.000 0.439 313 A N 7.341 130.166 122.820 0.008 0.000 2.260 313 A HA 0.845 5.182 4.320 0.028 0.000 0.308 313 A C -0.555 177.067 177.584 0.063 0.000 1.254 313 A CA -0.441 51.612 52.037 0.027 0.000 0.874 313 A CB 0.348 19.359 19.000 0.018 0.000 1.153 313 A HN 0.814 nan 8.150 nan 0.000 0.527 314 I N 3.157 123.760 120.570 0.054 0.000 2.362 314 I HA 0.244 4.431 4.170 0.028 0.000 0.289 314 I C 0.682 176.815 176.117 0.026 0.000 0.994 314 I CA -0.333 60.998 61.300 0.051 0.000 1.158 314 I CB 1.949 39.985 38.000 0.059 0.000 1.315 314 I HN 0.770 nan 8.210 nan 0.000 0.451 315 S N 5.813 121.528 115.700 0.025 0.000 2.652 315 S HA 0.334 4.821 4.470 0.028 0.000 0.270 315 S C 1.090 175.727 174.600 0.062 0.000 1.243 315 S CA -0.625 57.593 58.200 0.031 0.000 0.999 315 S CB 1.928 65.142 63.200 0.024 0.000 0.973 315 S HN 0.759 nan 8.310 nan 0.000 0.544 316 R N 0.789 121.330 120.500 0.069 0.000 2.091 316 R HA -0.139 4.218 4.340 0.028 0.000 0.238 316 R C 2.302 178.681 176.300 0.131 0.000 1.136 316 R CA 1.659 57.832 56.100 0.123 0.000 0.959 316 R CB -1.101 29.246 30.300 0.078 0.000 0.856 316 R HN 0.856 nan 8.270 nan 0.000 0.437 317 A N 1.161 124.019 122.820 0.063 0.000 1.858 317 A HA -0.239 4.098 4.320 0.028 0.000 0.216 317 A C 2.127 179.721 177.584 0.017 0.000 1.190 317 A CA 1.725 53.781 52.037 0.031 0.000 0.617 317 A CB -0.665 18.342 19.000 0.012 0.000 0.827 317 A HN 0.414 nan 8.150 nan 0.000 0.443 318 R N -0.879 119.624 120.500 0.005 0.000 2.134 318 R HA -0.228 4.129 4.340 0.028 0.000 0.248 318 R C 1.787 178.075 176.300 -0.020 0.000 1.143 318 R CA 2.400 58.465 56.100 -0.058 0.000 0.957 318 R CB -1.062 29.177 30.300 -0.101 0.000 0.867 318 R HN 0.486 nan 8.270 nan 0.000 0.441 319 F N 1.492 121.392 119.950 -0.083 0.000 2.102 319 F HA -0.071 4.475 4.527 0.032 0.000 0.298 319 F C 1.761 177.569 175.800 0.014 0.000 1.105 319 F CA 2.024 60.002 58.000 -0.036 0.000 1.239 319 F CB -0.467 38.544 39.000 0.018 0.000 0.991 319 F HN 0.198 nan 8.300 nan 0.000 0.474 320 E N -0.059 120.075 120.200 -0.111 0.000 2.110 320 E HA -0.232 4.135 4.350 0.028 0.000 0.193 320 E C 2.046 178.551 176.600 -0.159 0.000 0.988 320 E CA 1.642 57.982 56.400 -0.100 0.000 0.804 320 E CB -0.231 29.476 29.700 0.012 0.000 0.745 320 E HN 0.602 nan 8.360 nan 0.000 0.458 321 E N 0.499 120.620 120.200 -0.132 0.000 2.107 321 E HA -0.110 4.257 4.350 0.028 0.000 0.191 321 E C 2.139 178.629 176.600 -0.184 0.000 0.982 321 E CA 0.510 56.830 56.400 -0.134 0.000 0.809 321 E CB 0.026 29.670 29.700 -0.092 0.000 0.756 321 E HN 0.226 nan 8.360 nan 0.000 0.459 322 L N 0.024 121.130 121.223 -0.195 0.000 2.141 322 L HA -0.131 4.226 4.340 0.028 0.000 0.209 322 L C 1.472 178.186 176.870 -0.261 0.000 1.094 322 L CA 0.543 55.282 54.840 -0.169 0.000 0.763 322 L CB 0.015 42.025 42.059 -0.081 0.000 0.908 322 L HN 0.257 nan 8.230 nan 0.000 0.437 323 C N -0.548 118.461 119.300 -0.484 0.000 2.647 323 C HA 0.440 4.917 4.460 0.028 0.000 0.296 323 C C 2.269 176.668 174.990 -0.985 0.000 1.403 323 C CA -0.479 58.083 59.018 -0.760 0.000 1.781 323 C CB -0.984 25.998 27.740 -1.263 0.000 2.464 323 C HN 0.449 nan 8.230 nan 0.000 0.559 324 A N 2.381 124.882 122.820 -0.531 0.000 1.898 324 A HA -0.179 4.158 4.320 0.028 0.000 0.216 324 A C 2.127 179.549 177.584 -0.270 0.000 1.181 324 A CA 2.210 54.058 52.037 -0.315 0.000 0.620 324 A CB -0.375 18.520 19.000 -0.176 0.000 0.819 324 A HN 0.668 nan 8.150 nan 0.000 0.442 325 D N -1.149 119.060 120.400 -0.320 0.000 2.117 325 D HA -0.223 4.434 4.640 0.028 0.000 0.197 325 D C 1.637 177.817 176.300 -0.201 0.000 0.987 325 D CA 1.407 55.250 54.000 -0.261 0.000 0.829 325 D CB -0.764 39.840 40.800 -0.327 0.000 0.961 325 D HN 0.462 nan 8.370 nan 0.000 0.460 326 Y N 0.251 120.380 120.300 -0.284 0.000 2.224 326 Y HA -0.079 4.487 4.550 0.027 0.000 0.289 326 Y C 2.346 178.157 175.900 -0.149 0.000 1.146 326 Y CA 0.475 58.443 58.100 -0.219 0.000 1.182 326 Y CB -0.784 37.534 38.460 -0.236 0.000 0.983 326 Y HN -0.092 nan 8.280 nan 0.000 0.524 327 F N -0.410 119.521 119.950 -0.032 0.000 2.259 327 F HA -0.068 4.475 4.527 0.027 0.000 0.298 327 F C 2.223 177.988 175.800 -0.059 0.000 1.088 327 F CA 0.782 58.719 58.000 -0.105 0.000 1.358 327 F CB -0.961 37.932 39.000 -0.179 0.000 1.040 327 F HN -0.047 nan 8.300 nan 0.000 0.505 328 R N 0.112 120.682 120.500 0.116 0.000 2.115 328 R HA 0.019 4.376 4.340 0.028 0.000 0.230 328 R C 2.126 178.465 176.300 0.065 0.000 1.111 328 R CA 1.046 57.189 56.100 0.071 0.000 0.976 328 R CB -0.655 29.664 30.300 0.031 0.000 0.870 328 R HN 0.203 nan 8.270 nan 0.000 0.445 329 A N 1.052 123.909 122.820 0.062 0.000 2.239 329 A HA -0.061 4.275 4.320 0.028 0.000 0.209 329 A C 1.888 179.514 177.584 0.070 0.000 1.171 329 A CA 1.211 53.292 52.037 0.074 0.000 0.768 329 A CB -0.523 18.532 19.000 0.092 0.000 0.790 329 A HN 0.428 nan 8.150 nan 0.000 0.478 330 T N -2.775 111.784 114.554 0.009 0.000 3.088 330 T HA 0.159 4.526 4.350 0.028 0.000 0.259 330 T C 1.467 176.331 174.700 0.273 0.000 1.122 330 T CA 0.709 62.771 62.100 -0.064 0.000 1.095 330 T CB -0.268 68.539 68.868 -0.102 0.000 0.930 330 T HN 0.347 nan 8.240 nan 0.000 0.508 331 L N 0.057 121.364 121.223 0.140 0.000 2.408 331 L HA 0.401 4.758 4.340 0.028 0.000 0.215 331 L C 3.149 180.027 176.870 0.014 0.000 1.081 331 L CA 0.605 55.457 54.840 0.020 0.000 0.840 331 L CB -0.585 41.453 42.059 -0.035 0.000 1.002 331 L HN 0.307 nan 8.230 nan 0.000 0.468 332 A N 1.214 124.084 122.820 0.084 0.000 1.933 332 A HA -0.087 4.250 4.320 0.028 0.000 0.218 332 A C -0.320 177.313 177.584 0.083 0.000 1.175 332 A CA 1.484 53.568 52.037 0.078 0.000 0.628 332 A CB -1.518 17.532 19.000 0.083 0.000 0.814 332 A HN 0.277 nan 8.150 nan 0.000 0.444 333 P HA 0.028 nan 4.420 nan 0.000 0.231 333 P C 1.336 178.663 177.300 0.045 0.000 1.168 333 P CA 0.437 63.585 63.100 0.080 0.000 0.779 333 P CB 0.161 31.911 31.700 0.083 0.000 0.844 334 V N 0.069 120.014 119.914 0.051 0.000 2.407 334 V HA -0.163 3.973 4.120 0.028 0.000 0.245 334 V C 2.204 178.301 176.094 0.004 0.000 1.041 334 V CA 1.654 63.962 62.300 0.014 0.000 1.040 334 V CB -1.000 30.765 31.823 -0.095 0.000 0.671 334 V HN 0.122 nan 8.190 nan 0.000 0.455 335 E N 0.171 120.359 120.200 -0.019 0.000 2.118 335 E HA -0.286 4.081 4.350 0.028 0.000 0.195 335 E C 2.157 178.803 176.600 0.077 0.000 0.992 335 E CA 1.405 57.855 56.400 0.083 0.000 0.804 335 E CB -0.117 29.644 29.700 0.102 0.000 0.741 335 E HN 0.364 nan 8.360 nan 0.000 0.458 336 K N 1.009 121.443 120.400 0.057 0.000 2.002 336 K HA -0.146 4.191 4.320 0.028 0.000 0.209 336 K C 2.092 178.722 176.600 0.051 0.000 1.048 336 K CA 1.651 57.967 56.287 0.049 0.000 0.930 336 K CB -0.580 31.943 32.500 0.038 0.000 0.714 336 K HN 0.162 nan 8.250 nan 0.000 0.438 337 V N -0.692 119.253 119.914 0.052 0.000 2.427 337 V HA -0.138 3.999 4.120 0.028 0.000 0.248 337 V C 2.196 178.335 176.094 0.074 0.000 1.051 337 V CA 1.696 64.030 62.300 0.057 0.000 1.048 337 V CB -0.731 31.124 31.823 0.055 0.000 0.666 337 V HN 0.228 nan 8.190 nan 0.000 0.456 338 L N -0.361 120.919 121.223 0.094 0.000 2.083 338 L HA -0.131 4.226 4.340 0.028 0.000 0.209 338 L C 2.925 179.841 176.870 0.077 0.000 1.083 338 L CA 2.060 56.961 54.840 0.103 0.000 0.752 338 L CB -0.645 41.495 42.059 0.134 0.000 0.899 338 L HN 0.281 nan 8.230 nan 0.000 0.433 339 K N -0.351 120.089 120.400 0.068 0.000 2.148 339 K HA -0.078 4.259 4.320 0.028 0.000 0.204 339 K C 0.406 177.033 176.600 0.045 0.000 1.050 339 K CA 0.557 56.876 56.287 0.052 0.000 0.942 339 K CB -0.042 32.487 32.500 0.048 0.000 0.724 339 K HN 0.287 nan 8.250 nan 0.000 0.446 343 M N 2.055 121.686 119.600 0.051 0.000 2.490 343 M HA 0.440 4.937 4.480 0.028 0.000 0.286 343 M C -2.235 174.099 176.300 0.056 0.000 1.185 343 M CA -0.721 54.612 55.300 0.056 0.000 0.912 343 M CB 2.439 35.083 32.600 0.073 0.000 1.744 343 M HN 0.483 nan 8.290 nan 0.000 0.494 344 D N 2.407 122.833 120.400 0.043 0.000 2.210 344 D HA 0.259 4.916 4.640 0.028 0.000 0.249 344 D C 0.865 177.197 176.300 0.053 0.000 1.078 344 D CA -0.106 53.910 54.000 0.027 0.000 0.875 344 D CB 1.506 42.306 40.800 -0.000 0.000 1.175 344 D HN 0.610 nan 8.370 nan 0.000 0.440 345 K N 2.281 122.704 120.400 0.037 0.000 2.113 345 K HA -0.264 4.073 4.320 0.028 0.000 0.208 345 K C 1.788 178.494 176.600 0.177 0.000 1.047 345 K CA 1.478 57.832 56.287 0.112 0.000 0.928 345 K CB -0.451 31.921 32.500 -0.214 0.000 0.716 345 K HN 0.282 nan 8.250 nan 0.000 0.446 346 R N 1.458 121.986 120.500 0.046 0.000 2.285 346 R HA 0.057 4.414 4.340 0.028 0.000 0.213 346 R C 2.001 178.293 176.300 -0.013 0.000 1.068 346 R CA 1.538 57.656 56.100 0.031 0.000 1.004 346 R CB -1.032 29.257 30.300 -0.019 0.000 0.873 346 R HN 0.443 nan 8.270 nan 0.000 0.467 347 S N 0.073 115.769 115.700 -0.006 0.000 2.562 347 S HA 0.109 4.596 4.470 0.028 0.000 0.221 347 S C 0.509 175.041 174.600 -0.114 0.000 0.975 347 S CA 0.202 58.361 58.200 -0.069 0.000 0.918 347 S CB 0.171 63.369 63.200 -0.002 0.000 0.772 347 S HN 0.342 nan 8.310 nan 0.000 0.531 348 V N 3.035 122.953 119.914 0.008 0.000 2.405 348 V HA 0.100 4.237 4.120 0.028 0.000 0.264 348 V C 0.868 176.923 176.094 -0.064 0.000 1.048 348 V CA -0.073 62.254 62.300 0.044 0.000 0.966 348 V CB 0.347 32.268 31.823 0.163 0.000 1.015 348 V HN 0.404 nan 8.190 nan 0.000 0.477 349 H N 1.367 120.442 119.070 0.009 0.000 2.395 349 H HA 0.075 4.647 4.556 0.028 0.000 0.299 349 H C 0.128 175.422 175.328 -0.056 0.000 1.070 349 H CA 1.137 57.177 56.048 -0.014 0.000 1.356 349 H CB 0.224 29.981 29.762 -0.009 0.000 1.401 349 H HN 0.602 nan 8.280 nan 0.000 0.524 350 D N 0.087 120.510 120.400 0.038 0.000 2.896 350 D HA 0.249 4.905 4.640 0.028 0.000 0.241 350 D C -0.963 175.238 176.300 -0.166 0.000 1.188 350 D CA -0.405 53.551 54.000 -0.073 0.000 0.879 350 D CB 3.153 43.926 40.800 -0.045 0.000 1.553 350 D HN -0.163 nan 8.370 nan 0.000 0.515 351 V N 1.987 121.735 119.914 -0.277 0.000 2.328 351 V HA 0.278 4.415 4.120 0.028 0.000 0.278 351 V C 0.181 176.126 176.094 -0.249 0.000 1.021 351 V CA -0.713 61.387 62.300 -0.333 0.000 0.838 351 V CB 1.575 33.064 31.823 -0.557 0.000 0.999 351 V HN 0.296 nan 8.190 nan 0.000 0.447 352 V N 6.640 126.456 119.914 -0.164 0.000 2.370 352 V HA 0.423 4.560 4.120 0.028 0.000 0.283 352 V C 0.042 176.119 176.094 -0.028 0.000 1.023 352 V CA -0.497 61.695 62.300 -0.181 0.000 0.857 352 V CB 1.669 33.411 31.823 -0.135 0.000 0.985 352 V HN 0.625 nan 8.190 nan 0.000 0.443 353 L N 5.816 127.022 121.223 -0.030 0.000 2.292 353 L HA 0.677 5.034 4.340 0.028 0.000 0.284 353 L C -0.496 176.457 176.870 0.138 0.000 1.065 353 L CA -0.326 54.575 54.840 0.102 0.000 0.806 353 L CB 1.533 43.621 42.059 0.049 0.000 1.175 353 L HN 0.369 nan 8.230 nan 0.000 0.431 354 V N 1.286 121.312 119.914 0.186 0.000 3.049 354 V HA 0.855 4.992 4.120 0.028 0.000 0.309 354 V C 0.009 176.186 176.094 0.139 0.000 1.148 354 V CA -0.420 61.962 62.300 0.137 0.000 0.990 354 V CB 1.999 33.883 31.823 0.101 0.000 1.039 354 V HN 0.987 nan 8.190 nan 0.000 0.430 355 G N 2.211 111.070 108.800 0.099 0.000 2.879 355 G HA2 0.186 4.163 3.960 0.028 0.000 0.686 355 G HA3 0.186 4.163 3.960 0.028 0.000 0.686 355 G C 0.724 175.686 174.900 0.104 0.000 1.115 355 G CA -0.023 45.135 45.100 0.097 0.000 0.770 355 G HN 1.596 nan 8.290 nan 0.000 0.601 356 G N 0.184 109.027 108.800 0.071 0.000 2.448 356 G HA2 0.049 4.026 3.960 0.028 0.000 0.219 356 G HA3 0.049 4.026 3.960 0.028 0.000 0.219 356 G C 1.895 176.855 174.900 0.100 0.000 1.127 356 G CA 1.845 46.973 45.100 0.047 0.000 0.766 356 G HN 1.367 nan 8.290 nan 0.000 0.552 357 S N 0.374 116.171 115.700 0.162 0.000 2.561 357 S HA -0.050 4.436 4.470 0.028 0.000 0.225 357 S C 2.436 177.173 174.600 0.230 0.000 0.977 357 S CA 1.254 59.604 58.200 0.250 0.000 0.926 357 S CB -0.149 63.276 63.200 0.374 0.000 0.769 357 S HN 0.687 nan 8.310 nan 0.000 0.533 358 T N 0.189 114.864 114.554 0.203 0.000 3.113 358 T HA 0.080 4.447 4.350 0.028 0.000 0.263 358 T C 1.475 176.223 174.700 0.081 0.000 1.143 358 T CA 0.292 62.498 62.100 0.176 0.000 1.090 358 T CB -0.233 68.763 68.868 0.213 0.000 0.922 358 T HN 0.294 nan 8.240 nan 0.000 0.521 359 R N 0.461 121.006 120.500 0.075 0.000 2.237 359 R HA 0.215 4.572 4.340 0.028 0.000 0.219 359 R C 0.450 176.764 176.300 0.023 0.000 1.080 359 R CA 0.335 56.459 56.100 0.040 0.000 0.995 359 R CB -0.470 29.853 30.300 0.038 0.000 0.875 359 R HN 0.472 nan 8.270 nan 0.000 0.462 360 I N 2.879 123.466 120.570 0.029 0.000 2.578 360 I HA -0.024 4.163 4.170 0.028 0.000 0.286 360 I C -1.496 174.555 176.117 -0.109 0.000 1.126 360 I CA -1.458 59.829 61.300 -0.022 0.000 1.380 360 I CB 0.829 38.779 38.000 -0.084 0.000 1.408 360 I HN -0.172 nan 8.210 nan 0.000 0.532 361 P HA -0.245 nan 4.420 nan 0.000 0.216 361 P C 1.569 178.772 177.300 -0.161 0.000 1.157 361 P CA 1.210 64.254 63.100 -0.092 0.000 0.880 361 P CB 0.175 31.844 31.700 -0.052 0.000 0.791 362 K N 0.149 120.403 120.400 -0.245 0.000 2.044 362 K HA -0.130 4.207 4.320 0.028 0.000 0.210 362 K C 1.814 178.181 176.600 -0.389 0.000 1.049 362 K CA 1.688 57.772 56.287 -0.338 0.000 0.927 362 K CB -1.374 30.818 32.500 -0.514 0.000 0.713 362 K HN -0.072 nan 8.250 nan 0.000 0.443 363 V N 1.227 120.840 119.914 -0.502 0.000 2.407 363 V HA -0.248 3.889 4.120 0.028 0.000 0.248 363 V C 2.451 178.399 176.094 -0.243 0.000 1.055 363 V CA 2.062 64.149 62.300 -0.356 0.000 1.049 363 V CB -0.543 31.128 31.823 -0.253 0.000 0.662 363 V HN 0.430 nan 8.190 nan 0.000 0.455 364 Q N -0.411 119.273 119.800 -0.193 0.000 2.124 364 Q HA -0.160 4.197 4.340 0.028 0.000 0.202 364 Q C 2.435 178.359 176.000 -0.128 0.000 0.977 364 Q CA 1.709 57.421 55.803 -0.153 0.000 0.850 364 Q CB -0.333 28.344 28.738 -0.101 0.000 0.901 364 Q HN 0.694 nan 8.270 nan 0.000 0.429 365 A N 1.016 123.768 122.820 -0.114 0.000 1.841 365 A HA -0.151 4.185 4.320 0.028 0.000 0.214 365 A C 2.077 179.627 177.584 -0.056 0.000 1.195 365 A CA 0.953 52.946 52.037 -0.074 0.000 0.611 365 A CB -0.838 18.120 19.000 -0.069 0.000 0.835 365 A HN 0.289 nan 8.150 nan 0.000 0.443 366 L N -1.075 120.101 121.223 -0.077 0.000 2.089 366 L HA -0.239 4.117 4.340 0.028 0.000 0.213 366 L C 2.510 179.376 176.870 -0.006 0.000 1.079 366 L CA 1.525 56.344 54.840 -0.035 0.000 0.758 366 L CB -0.430 41.599 42.059 -0.050 0.000 0.891 366 L HN 0.470 nan 8.230 nan 0.000 0.433 367 I N -0.936 119.574 120.570 -0.100 0.000 2.353 367 I HA -0.240 3.947 4.170 0.028 0.000 0.248 367 I C 2.516 178.704 176.117 0.119 0.000 1.119 367 I CA 1.428 62.672 61.300 -0.092 0.000 1.417 367 I CB -0.196 37.540 38.000 -0.441 0.000 1.078 367 I HN 0.238 nan 8.210 nan 0.000 0.421 368 Q N 0.042 119.871 119.800 0.048 0.000 2.096 368 Q HA -0.185 4.172 4.340 0.028 0.000 0.197 368 Q C 2.268 178.338 176.000 0.118 0.000 0.964 368 Q CA 1.764 57.622 55.803 0.092 0.000 0.838 368 Q CB -0.198 28.551 28.738 0.018 0.000 0.906 368 Q HN 0.703 nan 8.270 nan 0.000 0.444 369 E N 0.789 121.034 120.200 0.075 0.000 2.114 369 E HA -0.254 4.113 4.350 0.028 0.000 0.199 369 E C 1.456 178.095 176.600 0.065 0.000 1.008 369 E CA 1.636 58.068 56.400 0.054 0.000 0.810 369 E CB -1.198 28.527 29.700 0.041 0.000 0.739 369 E HN 0.450 nan 8.360 nan 0.000 0.456 370 F N -0.734 119.199 119.950 -0.029 0.000 2.186 370 F HA 0.086 4.630 4.527 0.028 0.000 0.299 370 F C 1.546 177.201 175.800 -0.242 0.000 1.090 370 F CA 1.261 59.185 58.000 -0.127 0.000 1.307 370 F CB 0.079 38.998 39.000 -0.134 0.000 1.019 370 F HN 0.178 nan 8.300 nan 0.000 0.489 371 F N 1.110 121.122 119.950 0.104 0.000 2.645 371 F HA 0.208 4.752 4.527 0.028 0.000 0.300 371 F C 0.404 176.175 175.800 -0.047 0.000 1.115 371 F CA -0.048 57.959 58.000 0.012 0.000 1.355 371 F CB -1.128 37.923 39.000 0.085 0.000 1.026 371 F HN -0.026 nan 8.300 nan 0.000 0.536 372 N N 0.299 119.021 118.700 0.036 0.000 2.738 372 N HA -0.209 4.547 4.740 0.028 0.000 0.249 372 N C 1.033 176.562 175.510 0.032 0.000 1.047 372 N CA 0.277 53.328 53.050 0.002 0.000 0.707 372 N CB -1.344 37.118 38.487 -0.040 0.000 0.937 372 N HN 0.559 nan 8.380 nan 0.000 0.545 373 G N -0.342 108.488 108.800 0.050 0.000 2.148 373 G HA2 -0.428 3.549 3.960 0.028 0.000 0.254 373 G HA3 -0.428 3.549 3.960 0.028 0.000 0.254 373 G C 0.085 175.002 174.900 0.027 0.000 0.981 373 G CA 0.587 45.705 45.100 0.029 0.000 0.670 373 G HN 0.694 nan 8.290 nan 0.000 0.528 374 K N 0.961 121.395 120.400 0.056 0.000 2.447 374 K HA 0.180 4.517 4.320 0.028 0.000 0.281 374 K C 0.284 176.869 176.600 -0.025 0.000 1.031 374 K CA -0.167 56.132 56.287 0.021 0.000 1.019 374 K CB 0.309 32.832 32.500 0.039 0.000 0.918 374 K HN 0.173 nan 8.250 nan 0.000 0.476 375 E N 5.538 125.714 120.200 -0.041 0.000 2.376 375 E HA 0.094 4.461 4.350 0.028 0.000 0.266 375 E C -2.083 174.453 176.600 -0.106 0.000 1.009 375 E CA -1.637 54.727 56.400 -0.059 0.000 0.902 375 E CB 0.743 30.415 29.700 -0.046 0.000 0.972 375 E HN 0.557 nan 8.360 nan 0.000 0.439 376 P HA 0.185 nan 4.420 nan 0.000 0.284 376 P C -0.462 176.712 177.300 -0.211 0.000 1.258 376 P CA -0.597 62.394 63.100 -0.181 0.000 0.824 376 P CB 0.767 32.370 31.700 -0.163 0.000 1.038 377 C N 2.826 121.922 119.300 -0.340 0.000 2.619 377 C HA 0.185 4.662 4.460 0.028 0.000 0.389 377 C C 1.451 176.159 174.990 -0.470 0.000 1.314 377 C CA 0.177 58.827 59.018 -0.613 0.000 1.678 377 C CB -2.002 25.047 27.740 -1.151 0.000 2.398 377 C HN 0.671 nan 8.230 nan 0.000 0.582 378 K N 1.431 121.735 120.400 -0.160 0.000 2.637 378 K HA 0.335 4.672 4.320 0.028 0.000 0.184 378 K C 0.839 177.515 176.600 0.126 0.000 1.200 378 K CA 0.230 56.535 56.287 0.029 0.000 1.122 378 K CB -0.236 32.252 32.500 -0.020 0.000 0.926 378 K HN 0.393 nan 8.250 nan 0.000 0.535 379 A N 1.422 124.368 122.820 0.210 0.000 1.929 379 A HA 0.202 4.538 4.320 0.028 0.000 0.216 379 A C 0.946 178.572 177.584 0.070 0.000 1.176 379 A CA 0.420 52.532 52.037 0.125 0.000 0.628 379 A CB -0.403 18.675 19.000 0.129 0.000 0.816 379 A HN 0.355 nan 8.150 nan 0.000 0.444 380 I N 1.746 122.342 120.570 0.044 0.000 2.496 380 I HA 0.006 4.192 4.170 0.028 0.000 0.285 380 I C -0.325 175.794 176.117 0.002 0.000 1.080 380 I CA -0.581 60.665 61.300 -0.090 0.000 1.404 380 I CB 0.229 37.968 38.000 -0.434 0.000 1.403 380 I HN 0.193 nan 8.210 nan 0.000 0.539 381 N N 9.079 127.780 118.700 0.002 0.000 2.294 381 N HA -0.048 4.709 4.740 0.028 0.000 0.263 381 N C -1.406 174.116 175.510 0.019 0.000 1.281 381 N CA -0.533 52.524 53.050 0.012 0.000 0.846 381 N CB 0.653 39.139 38.487 -0.001 0.000 1.061 381 N HN 0.427 nan 8.380 nan 0.000 0.478 382 P HA -0.103 nan 4.420 nan 0.000 0.221 382 P C 0.365 177.690 177.300 0.041 0.000 1.150 382 P CA 1.049 64.186 63.100 0.060 0.000 0.800 382 P CB 0.241 31.988 31.700 0.080 0.000 0.787 383 D N -0.444 119.964 120.400 0.012 0.000 2.336 383 D HA -0.072 4.585 4.640 0.028 0.000 0.229 383 D C 1.135 177.432 176.300 -0.004 0.000 1.061 383 D CA 0.425 54.420 54.000 -0.007 0.000 0.875 383 D CB -0.485 40.275 40.800 -0.068 0.000 0.904 383 D HN 0.283 nan 8.370 nan 0.000 0.525 384 E N -0.578 119.627 120.200 0.008 0.000 2.541 384 E HA 0.300 4.667 4.350 0.028 0.000 0.219 384 E C 1.647 178.274 176.600 0.045 0.000 0.922 384 E CA 0.203 56.617 56.400 0.023 0.000 1.095 384 E CB 0.642 30.357 29.700 0.025 0.000 1.112 384 E HN 0.239 nan 8.360 nan 0.000 0.516 385 A N 1.068 123.894 122.820 0.010 0.000 1.969 385 A HA -0.090 4.247 4.320 0.028 0.000 0.218 385 A C 2.318 179.905 177.584 0.004 0.000 1.169 385 A CA 0.944 52.954 52.037 -0.045 0.000 0.635 385 A CB -0.362 18.622 19.000 -0.027 0.000 0.810 385 A HN 0.086 nan 8.150 nan 0.000 0.445 386 V N -0.196 119.729 119.914 0.019 0.000 2.323 386 V HA -0.195 3.942 4.120 0.028 0.000 0.244 386 V C 3.058 179.166 176.094 0.024 0.000 1.041 386 V CA 1.706 64.010 62.300 0.007 0.000 1.025 386 V CB -1.235 30.579 31.823 -0.015 0.000 0.656 386 V HN 0.597 nan 8.190 nan 0.000 0.451 387 A N -0.724 122.118 122.820 0.036 0.000 1.892 387 A HA -0.332 4.005 4.320 0.028 0.000 0.218 387 A C 2.184 179.819 177.584 0.084 0.000 1.188 387 A CA 2.452 54.513 52.037 0.040 0.000 0.631 387 A CB -0.957 18.060 19.000 0.029 0.000 0.822 387 A HN 0.675 nan 8.150 nan 0.000 0.447 388 Y N 0.288 120.565 120.300 -0.038 0.000 2.097 388 Y HA -0.152 4.415 4.550 0.027 0.000 0.282 388 Y C 2.552 178.436 175.900 -0.027 0.000 1.152 388 Y CA 1.589 59.669 58.100 -0.034 0.000 1.136 388 Y CB -0.567 37.849 38.460 -0.073 0.000 0.975 388 Y HN 0.294 nan 8.280 nan 0.000 0.498 389 G N -0.289 108.665 108.800 0.257 0.000 2.418 389 G HA2 -0.298 3.679 3.960 0.028 0.000 0.217 389 G HA3 -0.298 3.679 3.960 0.028 0.000 0.217 389 G C 1.760 176.685 174.900 0.041 0.000 1.158 389 G CA 0.905 46.083 45.100 0.130 0.000 0.771 389 G HN 0.609 nan 8.290 nan 0.000 0.545 390 A N 1.194 124.025 122.820 0.018 0.000 1.917 390 A HA 0.138 4.475 4.320 0.028 0.000 0.219 390 A C 2.802 180.382 177.584 -0.006 0.000 1.182 390 A CA 2.527 54.556 52.037 -0.013 0.000 0.633 390 A CB -0.776 18.215 19.000 -0.015 0.000 0.819 390 A HN 0.828 nan 8.150 nan 0.000 0.448 391 A N -0.815 122.015 122.820 0.015 0.000 1.897 391 A HA 0.078 4.415 4.320 0.028 0.000 0.215 391 A C 2.227 179.819 177.584 0.013 0.000 1.181 391 A CA 1.557 53.607 52.037 0.021 0.000 0.620 391 A CB -0.900 18.110 19.000 0.017 0.000 0.821 391 A HN 0.378 nan 8.150 nan 0.000 0.443 392 V N -0.045 119.878 119.914 0.014 0.000 2.287 392 V HA -0.315 3.822 4.120 0.028 0.000 0.248 392 V C 2.788 178.798 176.094 -0.141 0.000 1.053 392 V CA 2.493 64.754 62.300 -0.064 0.000 1.027 392 V CB -0.748 31.102 31.823 0.044 0.000 0.646 392 V HN 0.686 nan 8.190 nan 0.000 0.447 393 Q N 0.148 119.900 119.800 -0.081 0.000 2.084 393 Q HA -0.103 4.254 4.340 0.028 0.000 0.202 393 Q C 2.141 178.084 176.000 -0.095 0.000 0.978 393 Q CA 2.033 57.782 55.803 -0.092 0.000 0.844 393 Q CB -0.660 28.031 28.738 -0.080 0.000 0.898 393 Q HN 0.609 nan 8.270 nan 0.000 0.426 394 A N 0.215 122.992 122.820 -0.072 0.000 1.908 394 A HA -0.118 4.219 4.320 0.028 0.000 0.218 394 A C 2.272 179.804 177.584 -0.087 0.000 1.181 394 A CA 2.016 54.019 52.037 -0.057 0.000 0.627 394 A CB -1.174 17.812 19.000 -0.023 0.000 0.818 394 A HN 0.502 nan 8.150 nan 0.000 0.445 395 A N -0.056 122.678 122.820 -0.143 0.000 1.877 395 A HA -0.070 4.266 4.320 0.028 0.000 0.216 395 A C 2.129 179.538 177.584 -0.291 0.000 1.186 395 A CA 1.470 53.361 52.037 -0.243 0.000 0.620 395 A CB -0.620 18.071 19.000 -0.515 0.000 0.822 395 A HN 0.502 nan 8.150 nan 0.000 0.443 396 I N -0.259 120.132 120.570 -0.298 0.000 2.127 396 I HA -0.298 3.889 4.170 0.028 0.000 0.241 396 I C 2.377 178.414 176.117 -0.132 0.000 1.075 396 I CA 1.430 62.600 61.300 -0.217 0.000 1.334 396 I CB -0.418 37.481 38.000 -0.167 0.000 1.040 396 I HN 0.290 nan 8.210 nan 0.000 0.405 397 L N 0.314 121.476 121.223 -0.102 0.000 2.131 397 L HA -0.208 4.149 4.340 0.028 0.000 0.210 397 L C 2.151 178.987 176.870 -0.057 0.000 1.092 397 L CA 1.197 55.998 54.840 -0.066 0.000 0.759 397 L CB -0.649 41.380 42.059 -0.051 0.000 0.903 397 L HN 0.330 nan 8.230 nan 0.000 0.435 398 N N 0.037 118.699 118.700 -0.065 0.000 2.409 398 N HA -0.045 4.712 4.740 0.028 0.000 0.179 398 N C 1.119 176.603 175.510 -0.044 0.000 1.032 398 N CA 1.061 54.085 53.050 -0.043 0.000 0.898 398 N CB 0.379 38.847 38.487 -0.031 0.000 0.971 398 N HN 0.301 nan 8.380 nan 0.000 0.441 399 G N -0.169 108.589 108.800 -0.070 0.000 2.131 399 G HA2 -0.204 3.773 3.960 0.028 0.000 0.201 399 G HA3 -0.204 3.773 3.960 0.028 0.000 0.201 399 G C -0.293 174.564 174.900 -0.072 0.000 1.000 399 G CA 0.032 45.094 45.100 -0.063 0.000 0.680 399 G HN 0.451 nan 8.290 nan 0.000 0.514 400 E N 0.000 120.124 120.200 -0.127 0.000 2.725 400 E HA 0.000 4.367 4.350 0.028 0.000 0.291 400 E CA 0.000 56.323 56.400 -0.129 0.000 0.976 400 E CB 0.000 29.651 29.700 -0.081 0.000 0.812 400 E HN 0.000 nan 8.360 nan 0.000 0.440