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 3na3_1_A DATA FIRST_RESID 3 DATA SEQUENCE FVAGVIRRLD ETVVNRIAAG EVIQRPANAI KEMIENCLDA KSTSIQVIVK DATA SEQUENCE EGGLKLIQIQ DNGTGIRKED LDIVCERFTT SKLQSFXXXX XXXXXGFRGE DATA SEQUENCE ALASISHVAH VTITTKTADG KCAYRASYSD GKLKAPPKPC AGNQGTQITV DATA SEQUENCE EDLFYNIATR RKALKNPSEE YGKILEVVGR YSVHNAGISF SVKKQGETVA DATA SEQUENCE DVRTLPNAST VDNIRSIFGN AVSRELIEIG CEDKTLAFKM NGYISNANYS DATA SEQUENCE VKKCIFLLFI NHRLVESTSL RKAIETVYAA YLPKNTHPFL YLSLEIXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXSI LERVQQHIES KLL 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 3 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.800 175.800 -0.000 0.000 0.967 3 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 3 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 4 V N 0.802 120.716 119.914 -0.000 0.000 2.823 4 V HA 0.983 5.103 4.120 -0.000 0.000 0.312 4 V C 0.389 176.483 176.094 0.000 0.000 1.072 4 V CA -0.733 61.567 62.300 0.000 0.000 0.937 4 V CB 1.048 32.871 31.823 0.000 0.000 1.013 4 V HN 2.889 nan 8.190 nan 0.000 0.430 5 A N 2.778 125.598 122.820 0.000 0.000 2.531 5 A HA 0.617 4.937 4.320 -0.000 0.000 0.236 5 A C 0.991 178.575 177.584 0.000 0.000 1.062 5 A CA 0.593 52.630 52.037 0.000 0.000 0.760 5 A CB -0.335 18.665 19.000 0.000 0.000 0.995 5 A HN 2.067 nan 8.150 nan 0.000 0.501 6 G N -0.595 108.205 108.800 0.000 0.000 2.653 6 G HA2 0.505 4.465 3.960 -0.000 0.000 0.265 6 G HA3 0.505 4.465 3.960 -0.000 0.000 0.265 6 G C 0.045 174.945 174.900 0.001 0.000 1.237 6 G CA 0.302 45.403 45.100 0.000 0.000 0.946 6 G HN 1.982 nan 8.290 nan 0.000 0.522 7 V N -1.702 118.212 119.914 0.001 0.000 2.487 7 V HA 0.641 4.761 4.120 -0.000 0.000 0.298 7 V C -0.030 176.065 176.094 0.001 0.000 1.028 7 V CA -1.156 61.145 62.300 0.001 0.000 0.860 7 V CB 1.288 33.112 31.823 0.001 0.000 0.991 7 V HN 0.578 nan 8.190 nan 0.000 0.427 8 I N 5.816 126.387 120.570 0.001 0.000 2.474 8 I HA 0.576 4.746 4.170 -0.000 0.000 0.287 8 I C 0.687 176.805 176.117 0.002 0.000 1.048 8 I CA -0.172 61.129 61.300 0.002 0.000 1.383 8 I CB 0.993 38.994 38.000 0.001 0.000 1.412 8 I HN 0.925 nan 8.210 nan 0.000 0.531 9 R N 5.139 125.641 120.500 0.003 0.000 2.905 9 R HA 0.718 5.058 4.340 -0.000 0.000 0.260 9 R C -1.090 175.212 176.300 0.004 0.000 1.086 9 R CA -1.176 54.926 56.100 0.003 0.000 0.978 9 R CB 1.290 31.592 30.300 0.003 0.000 1.215 9 R HN 0.414 nan 8.270 nan 0.000 0.480 10 R N 0.783 121.286 120.500 0.005 0.000 2.368 10 R HA 0.376 4.716 4.340 -0.000 0.000 0.302 10 R C -0.278 176.026 176.300 0.006 0.000 1.002 10 R CA -0.770 55.334 56.100 0.006 0.000 0.929 10 R CB 1.162 31.466 30.300 0.008 0.000 1.073 10 R HN 0.385 nan 8.270 nan 0.000 0.464 11 L N 1.707 122.933 121.223 0.006 0.000 2.461 11 L HA 0.025 4.365 4.340 -0.000 0.000 0.272 11 L C 0.634 177.509 176.870 0.008 0.000 1.197 11 L CA -0.123 54.720 54.840 0.006 0.000 0.836 11 L CB 0.293 42.355 42.059 0.004 0.000 1.105 11 L HN 0.503 nan 8.230 nan 0.000 0.477 12 D N 2.521 122.926 120.400 0.009 0.000 2.342 12 D HA -0.036 4.604 4.640 -0.000 0.000 0.260 12 D C 0.953 177.262 176.300 0.015 0.000 1.278 12 D CA 0.307 54.315 54.000 0.013 0.000 0.910 12 D CB 0.872 41.680 40.800 0.013 0.000 1.079 12 D HN 0.503 nan 8.370 nan 0.000 0.496 13 E N 1.417 121.629 120.200 0.019 0.000 2.153 13 E HA -0.174 4.176 4.350 -0.000 0.000 0.194 13 E C 1.739 178.357 176.600 0.029 0.000 0.988 13 E CA 1.393 57.804 56.400 0.019 0.000 0.811 13 E CB 0.250 29.965 29.700 0.025 0.000 0.746 13 E HN 0.680 nan 8.360 nan 0.000 0.466 14 T N -1.793 112.788 114.554 0.045 0.000 2.867 14 T HA -0.085 4.265 4.350 -0.000 0.000 0.268 14 T C 1.979 176.713 174.700 0.056 0.000 1.057 14 T CA 1.008 63.151 62.100 0.072 0.000 1.136 14 T CB -0.295 68.614 68.868 0.068 0.000 0.874 14 T HN -0.048 nan 8.240 nan 0.000 0.466 15 V N 1.080 121.011 119.914 0.028 0.000 2.488 15 V HA -0.046 4.074 4.120 -0.000 0.000 0.246 15 V C 2.930 179.024 176.094 -0.000 0.000 1.046 15 V CA 1.037 63.344 62.300 0.012 0.000 1.053 15 V CB -0.540 31.285 31.823 0.004 0.000 0.679 15 V HN 0.384 nan 8.190 nan 0.000 0.458 16 V N 0.739 120.651 119.914 -0.004 0.000 2.358 16 V HA -0.206 3.914 4.120 -0.000 0.000 0.246 16 V C 2.344 178.413 176.094 -0.042 0.000 1.047 16 V CA 1.993 64.282 62.300 -0.018 0.000 1.035 16 V CB -0.783 31.032 31.823 -0.014 0.000 0.658 16 V HN 0.547 nan 8.190 nan 0.000 0.452 17 N N 0.053 118.719 118.700 -0.058 0.000 2.188 17 N HA -0.143 4.597 4.740 -0.000 0.000 0.184 17 N C 1.971 177.396 175.510 -0.141 0.000 1.018 17 N CA 1.291 54.241 53.050 -0.168 0.000 0.858 17 N CB -0.395 37.949 38.487 -0.237 0.000 0.989 17 N HN 0.460 nan 8.380 nan 0.000 0.426 18 R N 0.711 121.207 120.500 -0.006 0.000 2.073 18 R HA -0.017 4.323 4.340 -0.000 0.000 0.234 18 R C 2.061 178.362 176.300 0.002 0.000 1.134 18 R CA 1.129 57.252 56.100 0.038 0.000 0.952 18 R CB -0.276 30.044 30.300 0.034 0.000 0.850 18 R HN 0.078 nan 8.270 nan 0.000 0.433 19 I N 0.965 121.522 120.570 -0.022 0.000 2.252 19 I HA -0.207 3.963 4.170 -0.000 0.000 0.245 19 I C 2.551 178.649 176.117 -0.033 0.000 1.102 19 I CA 1.427 62.706 61.300 -0.034 0.000 1.385 19 I CB -0.287 37.691 38.000 -0.036 0.000 1.064 19 I HN 0.306 nan 8.210 nan 0.000 0.414 20 A N 0.485 123.282 122.820 -0.039 0.000 1.858 20 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 20 A C 2.551 180.120 177.584 -0.025 0.000 1.190 20 A CA 1.926 53.941 52.037 -0.036 0.000 0.617 20 A CB -1.192 17.777 19.000 -0.051 0.000 0.827 20 A HN 0.407 nan 8.150 nan 0.000 0.443 21 A N -0.560 122.238 122.820 -0.036 0.000 1.958 21 A HA -0.022 4.298 4.320 -0.000 0.000 0.221 21 A C 2.379 180.016 177.584 0.088 0.000 1.178 21 A CA 2.208 54.253 52.037 0.014 0.000 0.642 21 A CB -1.422 17.602 19.000 0.039 0.000 0.816 21 A HN 0.856 nan 8.150 nan 0.000 0.453 22 G N -1.312 107.537 108.800 0.082 0.000 2.448 22 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.218 22 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.218 22 G C 1.399 176.309 174.900 0.016 0.000 1.135 22 G CA 0.845 45.997 45.100 0.088 0.000 0.784 22 G HN 0.444 nan 8.290 nan 0.000 0.543 23 E N 0.260 120.460 120.200 0.000 0.000 2.152 23 E HA -0.021 4.329 4.350 -0.000 0.000 0.192 23 E C 2.786 179.398 176.600 0.020 0.000 0.983 23 E CA 0.343 56.738 56.400 -0.007 0.000 0.818 23 E CB -0.080 29.612 29.700 -0.013 0.000 0.758 23 E HN 0.324 nan 8.360 nan 0.000 0.467 24 V N 1.469 121.405 119.914 0.038 0.000 2.256 24 V HA -0.130 3.990 4.120 -0.000 0.000 0.240 24 V C 1.282 177.415 176.094 0.065 0.000 1.036 24 V CA 0.742 63.067 62.300 0.041 0.000 1.008 24 V CB -0.140 31.702 31.823 0.032 0.000 0.648 24 V HN 0.144 nan 8.190 nan 0.000 0.453 25 I N 2.018 122.650 120.570 0.104 0.000 2.357 25 I HA 0.169 4.339 4.170 -0.000 0.000 0.300 25 I C 1.624 177.893 176.117 0.254 0.000 1.159 25 I CA 0.463 61.850 61.300 0.145 0.000 1.339 25 I CB -0.604 37.483 38.000 0.145 0.000 1.458 25 I HN 0.464 nan 8.210 nan 0.000 0.577 26 Q N 7.348 127.250 119.800 0.170 0.000 2.137 26 Q HA -0.044 4.296 4.340 -0.000 0.000 0.198 26 Q C 1.040 177.220 176.000 0.299 0.000 0.960 26 Q CA 1.230 57.131 55.803 0.163 0.000 0.847 26 Q CB 0.055 28.834 28.738 0.068 0.000 0.915 26 Q HN 0.807 nan 8.270 nan 0.000 0.448 27 R N -3.156 117.492 120.500 0.247 0.000 2.766 27 R HA 0.491 4.831 4.340 -0.000 0.000 0.270 27 R C -2.542 173.813 176.300 0.092 0.000 1.035 27 R CA -1.517 54.716 56.100 0.223 0.000 0.911 27 R CB 0.514 30.900 30.300 0.143 0.000 1.243 27 R HN -0.145 nan 8.270 nan 0.000 0.460 28 P HA -0.237 nan 4.420 nan 0.000 0.215 28 P C 1.177 178.483 177.300 0.010 0.000 1.157 28 P CA 2.469 65.569 63.100 -0.000 0.000 0.874 28 P CB -0.132 31.578 31.700 0.018 0.000 0.790 29 A N -0.300 122.535 122.820 0.024 0.000 1.940 29 A HA -0.338 3.982 4.320 -0.000 0.000 0.221 29 A C 2.321 179.910 177.584 0.007 0.000 1.190 29 A CA 2.657 54.701 52.037 0.011 0.000 0.647 29 A CB -1.867 17.141 19.000 0.013 0.000 0.821 29 A HN 0.200 nan 8.150 nan 0.000 0.457 30 N N -0.307 118.405 118.700 0.019 0.000 2.216 30 N HA 0.006 4.746 4.740 -0.000 0.000 0.183 30 N C 1.767 177.277 175.510 0.000 0.000 1.017 30 N CA 1.701 54.761 53.050 0.017 0.000 0.861 30 N CB -0.452 38.058 38.487 0.038 0.000 0.986 30 N HN 0.383 nan 8.380 nan 0.000 0.428 31 A N 0.660 123.475 122.820 -0.008 0.000 1.908 31 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 31 A C 2.357 179.921 177.584 -0.034 0.000 1.181 31 A CA 1.212 53.232 52.037 -0.028 0.000 0.627 31 A CB -0.831 18.137 19.000 -0.054 0.000 0.818 31 A HN 0.374 nan 8.150 nan 0.000 0.445 32 I N -0.531 120.021 120.570 -0.031 0.000 2.226 32 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 32 I C 2.535 178.604 176.117 -0.079 0.000 1.100 32 I CA 1.868 63.145 61.300 -0.038 0.000 1.374 32 I CB -0.178 37.810 38.000 -0.020 0.000 1.057 32 I HN 0.426 nan 8.210 nan 0.000 0.413 33 K N 0.809 121.159 120.400 -0.084 0.000 2.032 33 K HA -0.239 4.081 4.320 -0.000 0.000 0.209 33 K C 2.033 178.541 176.600 -0.153 0.000 1.048 33 K CA 1.556 57.748 56.287 -0.159 0.000 0.927 33 K CB -0.011 32.462 32.500 -0.045 0.000 0.712 33 K HN 0.171 nan 8.250 nan 0.000 0.441 34 E N 0.485 120.644 120.200 -0.069 0.000 2.077 34 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 34 E C 2.044 178.614 176.600 -0.051 0.000 0.989 34 E CA 1.485 57.860 56.400 -0.042 0.000 0.800 34 E CB -0.146 29.542 29.700 -0.020 0.000 0.746 34 E HN 0.501 nan 8.360 nan 0.000 0.452 35 M N -0.177 119.389 119.600 -0.056 0.000 2.200 35 M HA -0.039 4.441 4.480 -0.000 0.000 0.265 35 M C 2.401 178.671 176.300 -0.049 0.000 1.066 35 M CA 0.845 56.118 55.300 -0.045 0.000 1.127 35 M CB -0.176 32.402 32.600 -0.036 0.000 1.379 35 M HN 0.029 nan 8.290 nan 0.000 0.420 36 I N 0.549 121.070 120.570 -0.083 0.000 2.163 36 I HA -0.295 3.875 4.170 -0.000 0.000 0.243 36 I C 2.165 178.247 176.117 -0.059 0.000 1.085 36 I CA 1.558 62.812 61.300 -0.076 0.000 1.347 36 I CB -0.291 37.600 38.000 -0.182 0.000 1.044 36 I HN 0.336 nan 8.210 nan 0.000 0.408 37 E N 0.565 120.707 120.200 -0.096 0.000 2.077 37 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 37 E C 1.878 178.496 176.600 0.030 0.000 0.989 37 E CA 1.164 57.571 56.400 0.013 0.000 0.800 37 E CB -0.180 29.544 29.700 0.041 0.000 0.746 37 E HN 0.466 nan 8.360 nan 0.000 0.452 38 N N 0.642 119.344 118.700 0.003 0.000 2.104 38 N HA -0.148 4.592 4.740 -0.000 0.000 0.190 38 N C 1.861 177.371 175.510 -0.000 0.000 1.024 38 N CA 1.069 54.121 53.050 0.004 0.000 0.853 38 N CB -0.649 37.833 38.487 -0.009 0.000 1.008 38 N HN 0.232 nan 8.380 nan 0.000 0.424 39 C N 0.850 120.144 119.300 -0.010 0.000 2.413 39 C HA -0.036 4.424 4.460 -0.000 0.000 0.276 39 C C 2.821 177.803 174.990 -0.013 0.000 1.236 39 C CA 0.308 59.311 59.018 -0.024 0.000 1.735 39 C CB -1.289 26.422 27.740 -0.050 0.000 2.031 39 C HN 0.410 nan 8.230 nan 0.000 0.474 40 L N 0.609 121.845 121.223 0.022 0.000 2.093 40 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 40 L C 2.283 179.170 176.870 0.028 0.000 1.085 40 L CA 1.374 56.241 54.840 0.045 0.000 0.755 40 L CB -0.789 41.348 42.059 0.129 0.000 0.904 40 L HN 0.312 nan 8.230 nan 0.000 0.435 41 D N 0.640 121.060 120.400 0.033 0.000 2.144 41 D HA -0.134 4.506 4.640 -0.000 0.000 0.199 41 D C 1.972 178.278 176.300 0.009 0.000 0.984 41 D CA 1.476 55.491 54.000 0.024 0.000 0.834 41 D CB 0.020 40.839 40.800 0.030 0.000 0.955 41 D HN 0.304 nan 8.370 nan 0.000 0.465 42 A N 0.244 123.066 122.820 0.003 0.000 2.276 42 A HA 0.005 4.325 4.320 -0.000 0.000 0.212 42 A C 0.492 178.069 177.584 -0.012 0.000 1.230 42 A CA 0.063 52.098 52.037 -0.003 0.000 0.844 42 A CB -0.502 18.495 19.000 -0.006 0.000 0.860 42 A HN 0.205 nan 8.150 nan 0.000 0.486 43 K N -0.016 120.376 120.400 -0.013 0.000 3.125 43 K HA -0.114 4.206 4.320 -0.000 0.000 0.268 43 K C -0.336 176.243 176.600 -0.035 0.000 1.078 43 K CA 0.590 56.865 56.287 -0.021 0.000 0.775 43 K CB -2.228 30.262 32.500 -0.016 0.000 1.253 43 K HN 0.466 nan 8.250 nan 0.000 0.486 44 S N 0.284 115.954 115.700 -0.049 0.000 2.565 44 S HA 0.186 4.656 4.470 -0.000 0.000 0.276 44 S C 1.457 175.997 174.600 -0.100 0.000 1.326 44 S CA 0.009 58.163 58.200 -0.078 0.000 1.045 44 S CB 1.335 64.473 63.200 -0.104 0.000 0.918 44 S HN 0.424 nan 8.310 nan 0.000 0.505 45 T N -1.875 112.618 114.554 -0.102 0.000 3.010 45 T HA 0.279 4.629 4.350 -0.000 0.000 0.257 45 T C 0.384 174.993 174.700 -0.152 0.000 1.020 45 T CA -0.263 61.771 62.100 -0.110 0.000 0.938 45 T CB 0.270 69.098 68.868 -0.066 0.000 1.049 45 T HN 0.381 nan 8.240 nan 0.000 0.522 46 S N 0.517 116.116 115.700 -0.167 0.000 2.672 46 S HA 0.721 5.191 4.470 -0.000 0.000 0.291 46 S C -1.384 173.089 174.600 -0.212 0.000 1.145 46 S CA -0.795 57.300 58.200 -0.176 0.000 1.013 46 S CB 0.587 63.727 63.200 -0.100 0.000 1.017 46 S HN 0.406 nan 8.310 nan 0.000 0.487 47 I N 3.913 124.305 120.570 -0.297 0.000 2.478 47 I HA 0.397 4.567 4.170 -0.000 0.000 0.287 47 I C -1.006 175.039 176.117 -0.119 0.000 1.042 47 I CA -0.567 60.580 61.300 -0.255 0.000 1.067 47 I CB 2.180 39.912 38.000 -0.446 0.000 1.233 47 I HN 0.473 nan 8.210 nan 0.000 0.431 48 Q N 5.044 124.814 119.800 -0.050 0.000 2.331 48 Q HA 0.619 4.959 4.340 -0.000 0.000 0.267 48 Q C -1.092 174.921 176.000 0.022 0.000 1.006 48 Q CA -0.530 55.274 55.803 0.001 0.000 0.818 48 Q CB 2.902 31.637 28.738 -0.004 0.000 1.276 48 Q HN 0.398 nan 8.270 nan 0.000 0.450 49 V N 4.101 124.046 119.914 0.053 0.000 2.459 49 V HA 0.570 4.690 4.120 -0.000 0.000 0.295 49 V C -0.319 175.816 176.094 0.067 0.000 1.029 49 V CA -0.597 61.738 62.300 0.058 0.000 0.874 49 V CB 1.260 33.128 31.823 0.075 0.000 0.985 49 V HN 0.690 nan 8.190 nan 0.000 0.438 50 I N 4.375 124.979 120.570 0.057 0.000 2.569 50 I HA 0.668 4.838 4.170 -0.000 0.000 0.296 50 I C -0.959 175.197 176.117 0.065 0.000 1.028 50 I CA -0.876 60.460 61.300 0.059 0.000 1.082 50 I CB 2.391 40.410 38.000 0.032 0.000 1.264 50 I HN 0.285 nan 8.210 nan 0.000 0.429 51 V N 5.294 125.253 119.914 0.075 0.000 2.686 51 V HA 0.396 4.516 4.120 -0.000 0.000 0.306 51 V C -0.596 175.503 176.094 0.008 0.000 1.065 51 V CA -0.778 61.568 62.300 0.078 0.000 0.894 51 V CB 2.327 34.276 31.823 0.209 0.000 1.004 51 V HN 0.623 nan 8.190 nan 0.000 0.424 52 K N 2.644 123.044 120.400 0.000 0.000 2.292 52 K HA 0.532 4.852 4.320 -0.000 0.000 0.257 52 K C 0.193 176.783 176.600 -0.017 0.000 0.940 52 K CA -0.348 55.922 56.287 -0.028 0.000 0.811 52 K CB 0.985 33.473 32.500 -0.020 0.000 1.120 52 K HN 0.728 nan 8.250 nan 0.000 0.428 53 E N 2.301 122.475 120.200 -0.043 0.000 2.416 53 E HA -0.225 4.125 4.350 -0.000 0.000 0.249 53 E C 0.144 176.757 176.600 0.021 0.000 1.124 53 E CA 0.851 57.240 56.400 -0.017 0.000 0.732 53 E CB -1.373 28.329 29.700 0.004 0.000 1.286 53 E HN 1.172 nan 8.360 nan 0.000 0.394 54 G N -1.643 107.180 108.800 0.039 0.000 2.155 54 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.257 54 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.257 54 G C 0.929 175.906 174.900 0.129 0.000 0.983 54 G CA 1.082 46.269 45.100 0.146 0.000 0.676 54 G HN 1.486 nan 8.290 nan 0.000 0.528 55 G N -1.236 107.617 108.800 0.087 0.000 2.232 55 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.226 55 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.226 55 G C 1.271 176.178 174.900 0.013 0.000 0.996 55 G CA 0.638 45.768 45.100 0.050 0.000 0.626 55 G HN 1.307 nan 8.290 nan 0.000 0.509 56 L N -0.344 120.894 121.223 0.027 0.000 2.217 56 L HA 0.199 4.539 4.340 -0.000 0.000 0.211 56 L C 2.506 179.388 176.870 0.021 0.000 1.107 56 L CA 1.796 56.650 54.840 0.024 0.000 0.783 56 L CB -0.374 41.721 42.059 0.059 0.000 0.919 56 L HN 0.217 nan 8.230 nan 0.000 0.442 57 K N 0.402 120.813 120.400 0.019 0.000 2.190 57 K HA 0.226 4.546 4.320 -0.000 0.000 0.202 57 K C 0.081 176.687 176.600 0.010 0.000 1.045 57 K CA 0.650 56.948 56.287 0.018 0.000 0.976 57 K CB 0.490 32.998 32.500 0.014 0.000 0.849 57 K HN 0.094 nan 8.250 nan 0.000 0.468 58 L N 0.944 122.171 121.223 0.007 0.000 2.526 58 L HA 0.511 4.851 4.340 -0.000 0.000 0.263 58 L C -1.837 175.041 176.870 0.012 0.000 0.943 58 L CA -0.612 54.231 54.840 0.006 0.000 0.859 58 L CB 1.570 43.632 42.059 0.005 0.000 1.313 58 L HN -0.015 nan 8.230 nan 0.000 0.406 59 I N 4.232 124.806 120.570 0.007 0.000 2.465 59 I HA 0.492 4.662 4.170 -0.000 0.000 0.291 59 I C -0.869 175.254 176.117 0.011 0.000 1.014 59 I CA -0.413 60.895 61.300 0.014 0.000 1.093 59 I CB 1.972 39.972 38.000 -0.000 0.000 1.267 59 I HN 0.610 nan 8.210 nan 0.000 0.431 60 Q N 6.877 126.688 119.800 0.018 0.000 2.305 60 Q HA 0.648 4.988 4.340 -0.000 0.000 0.271 60 Q C -1.843 174.166 176.000 0.014 0.000 1.046 60 Q CA -0.602 55.209 55.803 0.013 0.000 0.798 60 Q CB 2.676 31.421 28.738 0.012 0.000 1.286 60 Q HN 0.653 nan 8.270 nan 0.000 0.435 61 I N 3.317 123.891 120.570 0.006 0.000 2.439 61 I HA 0.259 4.429 4.170 -0.000 0.000 0.285 61 I C -0.850 175.263 176.117 -0.007 0.000 1.021 61 I CA -0.777 60.524 61.300 0.002 0.000 1.091 61 I CB 2.095 40.094 38.000 -0.002 0.000 1.242 61 I HN 0.562 nan 8.210 nan 0.000 0.439 62 Q N 5.762 125.555 119.800 -0.013 0.000 2.293 62 Q HA 0.448 4.788 4.340 -0.000 0.000 0.261 62 Q C -1.352 174.624 176.000 -0.041 0.000 0.960 62 Q CA -0.323 55.468 55.803 -0.020 0.000 0.882 62 Q CB 1.657 30.385 28.738 -0.016 0.000 1.275 62 Q HN 0.696 nan 8.270 nan 0.000 0.445 63 D N 0.874 121.249 120.400 -0.042 0.000 2.531 63 D HA 0.327 4.967 4.640 -0.000 0.000 0.244 63 D C -0.436 175.835 176.300 -0.048 0.000 1.090 63 D CA -0.807 53.156 54.000 -0.062 0.000 0.989 63 D CB 0.711 41.471 40.800 -0.067 0.000 1.433 63 D HN 0.524 nan 8.370 nan 0.000 0.492 64 N N -0.540 118.126 118.700 -0.057 0.000 2.389 64 N HA 0.248 4.988 4.740 -0.000 0.000 0.260 64 N C 0.394 175.882 175.510 -0.036 0.000 1.191 64 N CA -0.566 52.459 53.050 -0.042 0.000 0.885 64 N CB 0.563 39.023 38.487 -0.045 0.000 1.162 64 N HN 0.499 nan 8.380 nan 0.000 0.512 65 G N 0.302 109.082 108.800 -0.034 0.000 2.494 65 G HA2 0.202 4.162 3.960 -0.000 0.000 0.270 65 G HA3 0.202 4.162 3.960 -0.000 0.000 0.270 65 G C 0.911 175.804 174.900 -0.012 0.000 1.423 65 G CA 0.263 45.347 45.100 -0.026 0.000 1.055 65 G HN 0.240 nan 8.290 nan 0.000 0.536 66 T N -2.654 111.896 114.554 -0.007 0.000 3.055 66 T HA 0.384 4.734 4.350 -0.000 0.000 0.265 66 T C 1.389 176.094 174.700 0.009 0.000 1.111 66 T CA 1.064 63.165 62.100 0.001 0.000 1.118 66 T CB -0.587 68.283 68.868 0.002 0.000 0.909 66 T HN 2.230 nan 8.240 nan 0.000 0.501 67 G N 1.226 110.032 108.800 0.009 0.000 2.829 67 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.628 67 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.628 67 G C -0.697 174.217 174.900 0.023 0.000 1.412 67 G CA -0.476 44.636 45.100 0.020 0.000 0.864 67 G HN 0.675 nan 8.290 nan 0.000 0.544 68 I N 0.659 121.250 120.570 0.034 0.000 2.378 68 I HA 0.378 4.548 4.170 -0.000 0.000 0.291 68 I C 1.064 177.202 176.117 0.036 0.000 0.992 68 I CA -0.853 60.466 61.300 0.032 0.000 1.154 68 I CB 1.627 39.649 38.000 0.037 0.000 1.315 68 I HN 0.468 nan 8.210 nan 0.000 0.448 69 R N 4.398 124.910 120.500 0.021 0.000 2.585 69 R HA -0.019 4.321 4.340 -0.000 0.000 0.275 69 R C 1.376 177.663 176.300 -0.022 0.000 1.018 69 R CA -0.074 56.029 56.100 0.005 0.000 1.072 69 R CB 0.652 30.951 30.300 -0.002 0.000 0.953 69 R HN 0.599 nan 8.270 nan 0.000 0.419 70 K N 3.060 123.414 120.400 -0.076 0.000 2.032 70 K HA -0.297 4.023 4.320 -0.000 0.000 0.218 70 K C 1.648 178.151 176.600 -0.162 0.000 1.054 70 K CA 2.323 58.472 56.287 -0.230 0.000 0.941 70 K CB 0.008 32.194 32.500 -0.524 0.000 0.720 70 K HN 0.721 nan 8.250 nan 0.000 0.449 71 E N 0.308 120.436 120.200 -0.119 0.000 2.267 71 E HA -0.223 4.127 4.350 -0.000 0.000 0.197 71 E C 0.962 177.542 176.600 -0.034 0.000 0.998 71 E CA 1.544 57.898 56.400 -0.077 0.000 0.830 71 E CB -0.282 29.386 29.700 -0.054 0.000 0.751 71 E HN 0.445 nan 8.360 nan 0.000 0.491 72 D N 0.778 121.168 120.400 -0.016 0.000 2.347 72 D HA 0.075 4.715 4.640 -0.000 0.000 0.213 72 D C 2.041 178.367 176.300 0.043 0.000 0.985 72 D CA 0.154 54.163 54.000 0.014 0.000 0.879 72 D CB -0.097 40.713 40.800 0.017 0.000 0.919 72 D HN 0.212 nan 8.370 nan 0.000 0.526 73 L N 0.863 122.112 121.223 0.044 0.000 2.187 73 L HA -0.175 4.165 4.340 -0.000 0.000 0.213 73 L C 1.598 178.570 176.870 0.169 0.000 1.100 73 L CA 0.903 55.816 54.840 0.121 0.000 0.765 73 L CB -0.234 41.887 42.059 0.104 0.000 0.904 73 L HN -0.063 nan 8.230 nan 0.000 0.437 74 D N 0.463 120.914 120.400 0.085 0.000 2.182 74 D HA -0.174 4.466 4.640 -0.000 0.000 0.201 74 D C 1.856 178.239 176.300 0.139 0.000 0.986 74 D CA 1.660 55.711 54.000 0.085 0.000 0.847 74 D CB 0.023 40.844 40.800 0.035 0.000 0.942 74 D HN 0.600 nan 8.370 nan 0.000 0.467 75 I N -2.950 117.689 120.570 0.113 0.000 4.154 75 I HA 0.085 4.255 4.170 -0.000 0.000 0.334 75 I C 1.577 177.729 176.117 0.058 0.000 1.371 75 I CA -0.110 61.244 61.300 0.090 0.000 1.110 75 I CB 0.290 38.328 38.000 0.062 0.000 1.085 75 I HN -0.271 nan 8.210 nan 0.000 0.398 76 V N 0.652 120.592 119.914 0.044 0.000 2.282 76 V HA -0.302 3.818 4.120 -0.000 0.000 0.249 76 V C 2.324 178.348 176.094 -0.116 0.000 1.057 76 V CA 2.241 64.515 62.300 -0.044 0.000 1.032 76 V CB -1.623 30.139 31.823 -0.101 0.000 0.645 76 V HN 0.700 nan 8.190 nan 0.000 0.447 77 C N -0.212 118.959 119.300 -0.214 0.000 2.576 77 C HA 0.188 4.648 4.460 -0.000 0.000 0.267 77 C C 1.205 176.158 174.990 -0.061 0.000 1.364 77 C CA -0.600 58.279 59.018 -0.231 0.000 1.723 77 C CB -1.722 25.730 27.740 -0.480 0.000 1.778 77 C HN 0.574 nan 8.230 nan 0.000 0.572 78 E N 0.890 121.086 120.200 -0.007 0.000 2.373 78 E HA 0.176 4.526 4.350 -0.000 0.000 0.263 78 E C 0.375 176.959 176.600 -0.026 0.000 1.073 78 E CA -0.306 56.108 56.400 0.023 0.000 0.894 78 E CB 0.596 30.328 29.700 0.053 0.000 1.008 78 E HN 0.345 nan 8.360 nan 0.000 0.420 79 R N 1.467 121.920 120.500 -0.079 0.000 2.570 79 R HA -0.047 4.293 4.340 -0.000 0.000 0.277 79 R C -0.508 175.662 176.300 -0.216 0.000 1.039 79 R CA 0.254 56.159 56.100 -0.326 0.000 1.065 79 R CB 0.028 30.044 30.300 -0.473 0.000 0.964 79 R HN 0.581 nan 8.270 nan 0.000 0.428 80 F N -0.529 119.445 119.950 0.039 0.000 2.953 80 F HA -0.283 4.243 4.527 -0.000 0.000 0.292 80 F C 0.493 176.318 175.800 0.041 0.000 0.747 80 F CA 1.393 59.417 58.000 0.039 0.000 1.222 80 F CB -2.678 36.325 39.000 0.006 0.000 1.457 80 F HN 0.587 nan 8.300 nan 0.000 0.383 81 T N -2.162 112.481 114.554 0.150 0.000 2.829 81 T HA 0.713 5.063 4.350 -0.000 0.000 0.282 81 T C -0.080 174.669 174.700 0.081 0.000 0.990 81 T CA 0.189 62.354 62.100 0.108 0.000 1.028 81 T CB 2.636 71.548 68.868 0.072 0.000 0.951 81 T HN 0.425 nan 8.240 nan 0.000 0.460 82 T N 0.506 115.106 114.554 0.077 0.000 2.957 82 T HA 0.433 4.783 4.350 -0.000 0.000 0.336 82 T C 0.573 175.303 174.700 0.049 0.000 1.462 82 T CA -0.074 62.064 62.100 0.063 0.000 1.073 82 T CB 1.192 70.111 68.868 0.085 0.000 1.319 82 T HN 0.911 nan 8.240 nan 0.000 0.485 83 S N 1.874 117.596 115.700 0.036 0.000 2.556 83 S HA 0.381 4.851 4.470 -0.000 0.000 0.216 83 S C 0.322 174.937 174.600 0.025 0.000 0.970 83 S CA -0.327 57.890 58.200 0.029 0.000 0.912 83 S CB -0.218 62.996 63.200 0.022 0.000 0.790 83 S HN 0.564 nan 8.310 nan 0.000 0.504 84 K N 1.566 121.982 120.400 0.027 0.000 2.123 84 K HA 0.482 4.801 4.320 -0.000 0.000 0.259 84 K C -0.419 176.183 176.600 0.003 0.000 0.960 84 K CA -0.823 55.474 56.287 0.017 0.000 0.872 84 K CB 1.592 34.105 32.500 0.021 0.000 1.079 84 K HN 0.322 nan 8.250 nan 0.000 0.440 85 L N 2.156 123.372 121.223 -0.012 0.000 2.534 85 L HA 0.045 4.385 4.340 -0.000 0.000 0.271 85 L C -0.403 176.411 176.870 -0.092 0.000 1.178 85 L CA -0.085 54.730 54.840 -0.043 0.000 0.907 85 L CB 0.495 42.533 42.059 -0.035 0.000 1.164 85 L HN 0.541 nan 8.230 nan 0.000 0.482 86 Q N 3.929 123.619 119.800 -0.182 0.000 2.278 86 Q HA 0.340 4.680 4.340 -0.000 0.000 0.257 86 Q C -0.710 174.967 176.000 -0.538 0.000 0.928 86 Q CA -0.336 55.254 55.803 -0.355 0.000 0.932 86 Q CB 1.375 29.839 28.738 -0.457 0.000 1.221 86 Q HN 0.777 nan 8.270 nan 0.000 0.434 87 S N 3.789 119.272 115.700 -0.361 0.000 2.452 87 S HA 0.588 5.058 4.470 -0.000 0.000 0.284 87 S C -0.463 173.989 174.600 -0.247 0.000 1.171 87 S CA -0.661 57.380 58.200 -0.265 0.000 1.064 87 S CB 0.234 63.374 63.200 -0.099 0.000 0.967 87 S HN 0.432 nan 8.310 nan 0.000 0.484 99 F N 1.330 121.374 119.950 0.155 0.000 2.370 99 F HA 0.565 5.092 4.527 -0.000 0.000 0.324 99 F C 1.537 177.433 175.800 0.159 0.000 1.116 99 F CA -0.805 57.303 58.000 0.179 0.000 1.123 99 F CB 0.845 40.022 39.000 0.295 0.000 1.238 99 F HN 0.107 nan 8.300 nan 0.000 0.536 100 R N 0.823 121.513 120.500 0.316 0.000 2.698 100 R HA 0.232 4.572 4.340 -0.000 0.000 0.266 100 R C 0.939 177.392 176.300 0.255 0.000 1.026 100 R CA 0.789 57.013 56.100 0.208 0.000 1.102 100 R CB -0.642 29.742 30.300 0.140 0.000 0.978 100 R HN 1.008 nan 8.270 nan 0.000 0.436 101 G N 1.099 109.985 108.800 0.143 0.000 2.141 101 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.242 101 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.242 101 G C 0.517 175.416 174.900 -0.001 0.000 0.982 101 G CA 0.355 45.513 45.100 0.097 0.000 0.662 101 G HN 0.687 nan 8.290 nan 0.000 0.527 102 E N -0.432 119.770 120.200 0.003 0.000 2.389 102 E HA 0.362 4.712 4.350 -0.000 0.000 0.199 102 E C 2.654 179.229 176.600 -0.042 0.000 0.978 102 E CA 0.516 56.872 56.400 -0.075 0.000 0.912 102 E CB 0.068 29.756 29.700 -0.020 0.000 0.907 102 E HN 0.579 nan 8.360 nan 0.000 0.494 103 A N 2.199 125.012 122.820 -0.012 0.000 1.845 103 A HA -0.121 4.199 4.320 -0.000 0.000 0.215 103 A C 2.261 179.829 177.584 -0.026 0.000 1.195 103 A CA 1.041 53.071 52.037 -0.012 0.000 0.616 103 A CB -0.761 18.237 19.000 -0.004 0.000 0.832 103 A HN 0.111 nan 8.150 nan 0.000 0.443 104 L N -0.758 120.439 121.223 -0.043 0.000 2.141 104 L HA -0.154 4.186 4.340 -0.000 0.000 0.209 104 L C 3.063 179.897 176.870 -0.060 0.000 1.094 104 L CA 0.822 55.619 54.840 -0.071 0.000 0.763 104 L CB -0.568 41.421 42.059 -0.116 0.000 0.908 104 L HN 0.466 nan 8.230 nan 0.000 0.437 105 A N -0.384 122.412 122.820 -0.040 0.000 1.877 105 A HA -0.206 4.114 4.320 -0.000 0.000 0.216 105 A C 2.534 180.205 177.584 0.144 0.000 1.186 105 A CA 2.169 54.225 52.037 0.032 0.000 0.620 105 A CB -0.651 18.333 19.000 -0.027 0.000 0.822 105 A HN 0.352 nan 8.150 nan 0.000 0.443 106 S N -0.233 115.493 115.700 0.042 0.000 2.353 106 S HA -0.137 4.333 4.470 -0.000 0.000 0.222 106 S C 1.832 176.486 174.600 0.091 0.000 1.035 106 S CA 1.567 59.799 58.200 0.052 0.000 1.025 106 S CB -0.517 62.686 63.200 0.006 0.000 0.902 106 S HN 0.512 nan 8.310 nan 0.000 0.440 107 I N 1.161 121.751 120.570 0.034 0.000 2.264 107 I HA -0.177 3.993 4.170 -0.000 0.000 0.248 107 I C 2.557 178.682 176.117 0.013 0.000 1.111 107 I CA 1.198 62.499 61.300 0.002 0.000 1.382 107 I CB -0.265 37.715 38.000 -0.033 0.000 1.060 107 I HN 0.291 nan 8.210 nan 0.000 0.418 108 S N -0.531 115.180 115.700 0.018 0.000 2.481 108 S HA -0.172 4.298 4.470 -0.000 0.000 0.231 108 S C 1.745 176.333 174.600 -0.021 0.000 0.996 108 S CA 0.997 59.193 58.200 -0.006 0.000 0.942 108 S CB -0.425 62.742 63.200 -0.055 0.000 0.768 108 S HN 0.505 nan 8.310 nan 0.000 0.520 109 H N -0.056 119.024 119.070 0.017 0.000 2.548 109 H HA 0.185 4.741 4.556 -0.000 0.000 0.268 109 H C 1.328 176.675 175.328 0.031 0.000 0.975 109 H CA 1.222 57.287 56.048 0.029 0.000 1.195 109 H CB 0.522 30.290 29.762 0.010 0.000 1.397 109 H HN 0.417 nan 8.280 nan 0.000 0.572 110 V N -3.388 116.601 119.914 0.125 0.000 3.078 110 V HA 0.786 4.906 4.120 -0.000 0.000 0.344 110 V C 0.266 176.400 176.094 0.065 0.000 1.409 110 V CA 0.137 62.490 62.300 0.089 0.000 1.146 110 V CB -0.226 31.718 31.823 0.201 0.000 1.126 110 V HN 0.243 nan 8.190 nan 0.000 0.513 111 A N -0.395 122.473 122.820 0.080 0.000 2.586 111 A HA 0.797 5.117 4.320 -0.000 0.000 0.290 111 A C -1.530 175.929 177.584 -0.209 0.000 1.086 111 A CA -0.761 51.238 52.037 -0.064 0.000 0.665 111 A CB 0.854 19.796 19.000 -0.097 0.000 1.279 111 A HN 0.579 nan 8.150 nan 0.000 0.423 112 H N -0.261 118.777 119.070 -0.053 0.000 2.594 112 H HA 0.518 5.074 4.556 -0.000 0.000 0.304 112 H C -0.657 174.662 175.328 -0.015 0.000 1.068 112 H CA -0.365 55.640 56.048 -0.071 0.000 1.308 112 H CB 1.359 31.023 29.762 -0.163 0.000 1.409 112 H HN 0.354 nan 8.280 nan 0.000 0.460 113 V N 4.305 124.302 119.914 0.137 0.000 2.398 113 V HA 0.317 4.437 4.120 -0.000 0.000 0.286 113 V C 0.169 176.383 176.094 0.199 0.000 1.026 113 V CA -0.516 61.857 62.300 0.121 0.000 0.868 113 V CB 1.683 33.546 31.823 0.067 0.000 0.982 113 V HN 0.827 nan 8.190 nan 0.000 0.443 114 T N 6.099 120.738 114.554 0.142 0.000 2.863 114 T HA 0.719 5.069 4.350 -0.000 0.000 0.285 114 T C -0.517 174.264 174.700 0.136 0.000 1.009 114 T CA -0.319 61.870 62.100 0.149 0.000 0.989 114 T CB 1.544 70.456 68.868 0.073 0.000 1.004 114 T HN 0.397 nan 8.240 nan 0.000 0.455 115 I N 2.086 122.762 120.570 0.176 0.000 2.499 115 I HA 0.380 4.550 4.170 -0.000 0.000 0.288 115 I C -0.345 175.839 176.117 0.113 0.000 1.048 115 I CA -0.704 60.675 61.300 0.133 0.000 1.062 115 I CB 2.325 40.425 38.000 0.168 0.000 1.238 115 I HN 0.495 nan 8.210 nan 0.000 0.426 116 T N 3.493 118.090 114.554 0.072 0.000 2.792 116 T HA 0.517 4.867 4.350 -0.000 0.000 0.280 116 T C -0.457 174.276 174.700 0.055 0.000 0.990 116 T CA -0.447 61.688 62.100 0.059 0.000 0.960 116 T CB 1.622 70.508 68.868 0.029 0.000 0.939 116 T HN 0.628 nan 8.240 nan 0.000 0.439 117 T N 2.919 117.518 114.554 0.075 0.000 3.193 117 T HA 0.524 4.874 4.350 -0.000 0.000 0.332 117 T C -1.657 173.100 174.700 0.094 0.000 1.208 117 T CA -0.743 61.400 62.100 0.072 0.000 1.080 117 T CB 1.212 70.124 68.868 0.075 0.000 1.180 117 T HN 0.563 nan 8.240 nan 0.000 0.469 118 K N 2.773 123.211 120.400 0.063 0.000 2.324 118 K HA 0.723 5.043 4.320 -0.000 0.000 0.253 118 K C -0.135 176.497 176.600 0.053 0.000 0.932 118 K CA -0.624 55.703 56.287 0.068 0.000 0.799 118 K CB 1.557 34.076 32.500 0.032 0.000 1.154 118 K HN 0.742 nan 8.250 nan 0.000 0.425 119 T N 0.255 114.846 114.554 0.062 0.000 2.943 119 T HA 0.428 4.778 4.350 -0.000 0.000 0.284 119 T C 1.258 175.978 174.700 0.034 0.000 1.015 119 T CA -0.368 61.757 62.100 0.041 0.000 1.042 119 T CB 1.696 70.587 68.868 0.040 0.000 1.055 119 T HN 0.577 nan 8.240 nan 0.000 0.500 120 A N 0.953 123.786 122.820 0.022 0.000 1.908 120 A HA 0.022 4.342 4.320 -0.000 0.000 0.218 120 A C 2.270 179.867 177.584 0.021 0.000 1.181 120 A CA 2.326 54.373 52.037 0.017 0.000 0.627 120 A CB -1.781 17.225 19.000 0.010 0.000 0.818 120 A HN 1.107 nan 8.150 nan 0.000 0.445 121 D N -0.599 119.816 120.400 0.024 0.000 2.347 121 D HA 0.350 4.990 4.640 -0.000 0.000 0.215 121 D C 1.120 177.443 176.300 0.038 0.000 0.976 121 D CA 0.778 54.793 54.000 0.025 0.000 0.884 121 D CB -0.627 40.185 40.800 0.020 0.000 0.915 121 D HN 0.739 nan 8.370 nan 0.000 0.526 122 G N -1.340 107.491 108.800 0.053 0.000 2.491 122 G HA2 0.415 4.375 3.960 -0.000 0.000 0.242 122 G HA3 0.415 4.375 3.960 -0.000 0.000 0.242 122 G C 1.277 176.222 174.900 0.076 0.000 1.266 122 G CA 0.593 45.747 45.100 0.089 0.000 0.844 122 G HN 0.625 nan 8.290 nan 0.000 0.571 123 K N -0.338 120.121 120.400 0.098 0.000 2.137 123 K HA 0.245 4.565 4.320 -0.000 0.000 0.202 123 K C 1.334 177.946 176.600 0.020 0.000 1.052 123 K CA 1.602 57.923 56.287 0.056 0.000 0.961 123 K CB -0.874 31.663 32.500 0.062 0.000 0.741 123 K HN 1.444 nan 8.250 nan 0.000 0.452 124 C N -4.174 115.133 119.300 0.010 0.000 3.340 124 C HA 0.880 5.340 4.460 -0.000 0.000 0.333 124 C C 0.513 175.423 174.990 -0.133 0.000 1.464 124 C CA -1.334 57.624 59.018 -0.099 0.000 1.337 124 C CB 1.160 28.781 27.740 -0.200 0.000 1.740 124 C HN 0.748 nan 8.230 nan 0.000 0.450 125 A N -0.075 122.640 122.820 -0.175 0.000 2.346 125 A HA 0.672 4.992 4.320 -0.000 0.000 0.252 125 A C -1.234 176.117 177.584 -0.387 0.000 1.089 125 A CA 0.088 52.051 52.037 -0.123 0.000 0.797 125 A CB -0.055 18.901 19.000 -0.072 0.000 1.047 125 A HN 0.934 nan 8.150 nan 0.000 0.494 126 Y N -0.889 119.416 120.300 0.008 0.000 2.512 126 Y HA 0.598 5.148 4.550 -0.001 0.000 0.348 126 Y C 0.274 176.181 175.900 0.012 0.000 0.990 126 Y CA -0.525 57.579 58.100 0.007 0.000 1.033 126 Y CB 2.065 40.531 38.460 0.010 0.000 1.259 126 Y HN 0.798 nan 8.280 nan 0.000 0.461 127 R N 2.018 122.601 120.500 0.138 0.000 2.437 127 R HA 0.914 5.254 4.340 -0.000 0.000 0.310 127 R C -1.672 174.668 176.300 0.066 0.000 0.955 127 R CA -0.559 55.591 56.100 0.084 0.000 0.851 127 R CB 1.107 31.426 30.300 0.031 0.000 1.161 127 R HN 0.790 nan 8.270 nan 0.000 0.446 128 A N 2.604 125.460 122.820 0.061 0.000 2.435 128 A HA 0.659 4.979 4.320 -0.000 0.000 0.304 128 A C -1.132 176.387 177.584 -0.108 0.000 1.064 128 A CA -0.663 51.331 52.037 -0.072 0.000 0.727 128 A CB 2.247 21.189 19.000 -0.097 0.000 1.284 128 A HN 0.657 nan 8.150 nan 0.000 0.415 129 S N -0.108 115.405 115.700 -0.312 0.000 2.532 129 S HA 0.785 5.255 4.470 -0.000 0.000 0.301 129 S C -1.513 172.813 174.600 -0.458 0.000 1.083 129 S CA -0.150 57.934 58.200 -0.194 0.000 1.025 129 S CB 0.783 63.925 63.200 -0.096 0.000 1.056 129 S HN 0.492 nan 8.310 nan 0.000 0.494 130 Y N 0.697 121.002 120.300 0.008 0.000 2.477 130 Y HA 0.533 5.083 4.550 -0.000 0.000 0.347 130 Y C 0.157 176.062 175.900 0.009 0.000 0.981 130 Y CA -0.895 57.205 58.100 -0.001 0.000 1.033 130 Y CB 1.971 40.425 38.460 -0.011 0.000 1.245 130 Y HN 0.610 nan 8.280 nan 0.000 0.455 131 S N 1.509 117.287 115.700 0.130 0.000 2.561 131 S HA 0.413 4.883 4.470 -0.000 0.000 0.303 131 S C -0.846 173.747 174.600 -0.012 0.000 1.110 131 S CA -0.823 57.428 58.200 0.086 0.000 1.034 131 S CB 1.153 64.411 63.200 0.097 0.000 1.010 131 S HN 0.808 nan 8.310 nan 0.000 0.482 132 D N 2.186 122.495 120.400 -0.152 0.000 2.723 132 D HA -0.171 4.469 4.640 -0.000 0.000 0.236 132 D C 1.135 177.125 176.300 -0.516 0.000 1.138 132 D CA 1.712 55.384 54.000 -0.546 0.000 0.676 132 D CB -1.565 39.042 40.800 -0.322 0.000 1.069 132 D HN 1.696 nan 8.370 nan 0.000 0.430 133 G N -1.515 107.140 108.800 -0.242 0.000 2.205 133 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.261 133 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.261 133 G C 0.438 175.402 174.900 0.107 0.000 0.980 133 G CA 1.308 46.383 45.100 -0.042 0.000 0.632 133 G HN 1.026 nan 8.290 nan 0.000 0.533 134 K N 0.174 120.641 120.400 0.112 0.000 2.206 134 K HA 0.849 5.169 4.320 -0.000 0.000 0.264 134 K C 0.251 176.933 176.600 0.136 0.000 0.967 134 K CA -0.470 55.895 56.287 0.130 0.000 0.844 134 K CB 1.408 33.938 32.500 0.051 0.000 1.099 134 K HN 1.167 nan 8.250 nan 0.000 0.441 135 L N 1.970 123.230 121.223 0.061 0.000 2.615 135 L HA 0.017 4.357 4.340 -0.000 0.000 0.284 135 L C 1.412 178.180 176.870 -0.170 0.000 1.237 135 L CA 0.987 55.683 54.840 -0.240 0.000 0.905 135 L CB 0.435 42.405 42.059 -0.148 0.000 1.149 135 L HN 0.901 nan 8.230 nan 0.000 0.499 136 K N 3.180 123.439 120.400 -0.236 0.000 2.314 136 K HA 0.381 4.700 4.320 -0.000 0.000 0.198 136 K C -0.005 176.529 176.600 -0.109 0.000 1.045 136 K CA 0.675 56.884 56.287 -0.130 0.000 0.988 136 K CB 0.311 32.739 32.500 -0.121 0.000 0.783 136 K HN 0.777 nan 8.250 nan 0.000 0.484 137 A N 0.959 123.697 122.820 -0.136 0.000 2.586 137 A HA 0.424 4.744 4.320 -0.000 0.000 0.291 137 A C -2.938 174.590 177.584 -0.093 0.000 1.062 137 A CA -1.221 50.761 52.037 -0.091 0.000 0.666 137 A CB 0.679 19.634 19.000 -0.074 0.000 1.281 137 A HN -0.180 nan 8.150 nan 0.000 0.421 138 P HA 0.341 nan 4.420 nan 0.000 0.266 138 P C -2.423 174.860 177.300 -0.029 0.000 1.195 138 P CA -0.285 62.789 63.100 -0.044 0.000 0.768 138 P CB -0.258 31.428 31.700 -0.023 0.000 0.838 139 P HA 0.116 nan 4.420 nan 0.000 0.268 139 P C -0.490 176.897 177.300 0.145 0.000 1.208 139 P CA 0.376 63.506 63.100 0.049 0.000 0.777 139 P CB 0.541 32.259 31.700 0.029 0.000 0.875 140 K N 2.798 123.309 120.400 0.185 0.000 2.378 140 K HA 0.408 4.728 4.320 -0.000 0.000 0.252 140 K C -2.483 174.158 176.600 0.070 0.000 0.931 140 K CA -2.201 54.171 56.287 0.141 0.000 0.794 140 K CB 1.839 34.363 32.500 0.039 0.000 1.181 140 K HN 0.345 nan 8.250 nan 0.000 0.425 141 P HA 0.022 nan 4.420 nan 0.000 0.269 141 P C -0.322 176.825 177.300 -0.254 0.000 1.209 141 P CA -0.297 62.521 63.100 -0.471 0.000 0.776 141 P CB 0.435 31.933 31.700 -0.337 0.000 0.876 142 C N -0.772 118.365 119.300 -0.271 0.000 3.284 142 C HA 0.830 5.290 4.460 -0.000 0.000 0.348 142 C C 0.005 174.917 174.990 -0.130 0.000 1.448 142 C CA -0.921 58.010 59.018 -0.146 0.000 1.223 142 C CB 1.102 28.787 27.740 -0.092 0.000 1.588 142 C HN 0.702 nan 8.230 nan 0.000 0.451 143 A N 0.323 123.093 122.820 -0.083 0.000 2.346 143 A HA 0.846 5.165 4.320 -0.000 0.000 0.252 143 A C 0.677 178.228 177.584 -0.054 0.000 1.089 143 A CA 0.696 52.694 52.037 -0.065 0.000 0.797 143 A CB -0.398 18.574 19.000 -0.047 0.000 1.047 143 A HN 3.112 nan 8.150 nan 0.000 0.494 144 G N 0.746 109.520 108.800 -0.043 0.000 2.326 144 G HA2 0.230 4.190 3.960 -0.000 0.000 0.478 144 G HA3 0.230 4.190 3.960 -0.000 0.000 0.478 144 G C -1.146 173.737 174.900 -0.027 0.000 1.551 144 G CA -0.784 44.298 45.100 -0.031 0.000 0.946 144 G HN 0.823 nan 8.290 nan 0.000 0.671 145 N N 0.191 118.880 118.700 -0.019 0.000 2.604 145 N HA 0.353 5.093 4.740 -0.000 0.000 0.297 145 N C 0.306 175.811 175.510 -0.008 0.000 1.266 145 N CA -0.672 52.369 53.050 -0.015 0.000 0.961 145 N CB 0.456 38.933 38.487 -0.015 0.000 1.166 145 N HN 0.662 nan 8.380 nan 0.000 0.601 146 Q N 0.455 120.252 119.800 -0.006 0.000 2.398 146 Q HA 0.121 4.461 4.340 -0.000 0.000 0.329 146 Q C 0.520 176.517 176.000 -0.005 0.000 1.079 146 Q CA 1.253 57.055 55.803 -0.002 0.000 1.041 146 Q CB -0.198 28.537 28.738 -0.005 0.000 1.084 146 Q HN 0.832 nan 8.270 nan 0.000 0.386 147 G N 2.415 111.216 108.800 0.001 0.000 2.352 147 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.324 147 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.324 147 G C -1.174 173.729 174.900 0.005 0.000 1.249 147 G CA -0.444 44.654 45.100 -0.003 0.000 1.053 147 G HN 0.577 nan 8.290 nan 0.000 0.492 148 T N 0.498 115.051 114.554 -0.001 0.000 2.971 148 T HA 0.600 4.950 4.350 -0.000 0.000 0.304 148 T C -0.520 174.180 174.700 0.000 0.000 1.038 148 T CA -0.373 61.731 62.100 0.007 0.000 1.007 148 T CB 1.872 70.744 68.868 0.006 0.000 1.055 148 T HN 0.767 nan 8.240 nan 0.000 0.451 149 Q N 3.827 123.632 119.800 0.008 0.000 2.322 149 Q HA 0.552 4.892 4.340 -0.000 0.000 0.265 149 Q C -1.072 174.937 176.000 0.015 0.000 0.985 149 Q CA -0.795 55.012 55.803 0.007 0.000 0.849 149 Q CB 0.746 29.488 28.738 0.006 0.000 1.274 149 Q HN 0.575 nan 8.270 nan 0.000 0.449 150 I N 2.989 123.564 120.570 0.008 0.000 2.412 150 I HA 0.391 4.561 4.170 -0.000 0.000 0.296 150 I C -0.371 175.752 176.117 0.011 0.000 0.987 150 I CA -0.676 60.631 61.300 0.011 0.000 1.180 150 I CB 1.759 39.755 38.000 -0.006 0.000 1.340 150 I HN 0.582 nan 8.210 nan 0.000 0.455 151 T N 5.197 119.763 114.554 0.021 0.000 2.809 151 T HA 0.479 4.829 4.350 -0.000 0.000 0.284 151 T C -0.258 174.454 174.700 0.020 0.000 0.992 151 T CA -0.434 61.678 62.100 0.019 0.000 0.957 151 T CB 2.012 70.894 68.868 0.023 0.000 0.942 151 T HN 0.279 nan 8.240 nan 0.000 0.439 152 V N 4.267 124.184 119.914 0.005 0.000 2.350 152 V HA 0.409 4.529 4.120 -0.000 0.000 0.285 152 V C -0.072 176.017 176.094 -0.010 0.000 1.014 152 V CA -0.749 61.546 62.300 -0.009 0.000 0.831 152 V CB 1.270 33.071 31.823 -0.037 0.000 1.000 152 V HN 0.835 nan 8.190 nan 0.000 0.433 153 E N 3.173 123.379 120.200 0.010 0.000 2.207 153 E HA 0.421 4.771 4.350 -0.000 0.000 0.270 153 E C -0.799 175.809 176.600 0.014 0.000 0.927 153 E CA -0.747 55.669 56.400 0.027 0.000 0.799 153 E CB 1.437 31.173 29.700 0.061 0.000 1.172 153 E HN 0.719 nan 8.360 nan 0.000 0.404 154 D N 1.544 121.959 120.400 0.025 0.000 2.699 154 D HA -0.196 4.444 4.640 -0.000 0.000 0.239 154 D C -0.310 176.017 176.300 0.046 0.000 1.136 154 D CA 0.330 54.361 54.000 0.052 0.000 0.668 154 D CB -1.018 39.829 40.800 0.079 0.000 1.060 154 D HN 0.229 nan 8.370 nan 0.000 0.429 155 L N 0.303 121.483 121.223 -0.072 0.000 2.700 155 L HA -0.069 4.271 4.340 -0.000 0.000 0.276 155 L C 0.508 177.259 176.870 -0.198 0.000 1.200 155 L CA 0.643 55.305 54.840 -0.298 0.000 0.951 155 L CB -0.699 41.085 42.059 -0.459 0.000 1.226 155 L HN 0.253 nan 8.230 nan 0.000 0.489 156 F N 4.071 124.065 119.950 0.074 0.000 2.999 156 F HA -0.299 4.228 4.527 0.000 0.000 0.291 156 F C 1.007 176.796 175.800 -0.019 0.000 0.824 156 F CA 1.072 59.065 58.000 -0.011 0.000 1.255 156 F CB -2.909 36.086 39.000 -0.007 0.000 1.333 156 F HN 0.724 nan 8.300 nan 0.000 0.502 157 Y N 1.005 121.354 120.300 0.081 0.000 2.384 157 Y HA -0.090 4.459 4.550 -0.000 0.000 0.289 157 Y C 1.587 177.529 175.900 0.072 0.000 1.152 157 Y CA 1.776 59.915 58.100 0.065 0.000 1.258 157 Y CB -0.638 37.843 38.460 0.035 0.000 0.979 157 Y HN 0.306 nan 8.280 nan 0.000 0.549 158 N N 0.563 118.793 118.700 -0.782 0.000 2.187 158 N HA 0.157 4.897 4.740 -0.000 0.000 0.212 158 N C -0.534 174.830 175.510 -0.242 0.000 1.152 158 N CA -0.040 52.650 53.050 -0.601 0.000 0.872 158 N CB -0.205 37.748 38.487 -0.889 0.000 1.025 158 N HN 0.522 nan 8.380 nan 0.000 0.514 159 I N 0.634 121.129 120.570 -0.125 0.000 2.714 159 I HA 0.334 4.504 4.170 -0.000 0.000 0.276 159 I C 0.781 176.857 176.117 -0.068 0.000 1.196 159 I CA -0.673 60.574 61.300 -0.089 0.000 1.068 159 I CB 1.305 39.238 38.000 -0.111 0.000 1.291 159 I HN 0.001 nan 8.210 nan 0.000 0.530 160 A N 3.291 126.083 122.820 -0.045 0.000 1.948 160 A HA -0.195 4.125 4.320 -0.000 0.000 0.220 160 A C 2.283 179.842 177.584 -0.043 0.000 1.177 160 A CA 2.799 54.824 52.037 -0.020 0.000 0.636 160 A CB -0.681 18.313 19.000 -0.009 0.000 0.815 160 A HN 0.647 nan 8.150 nan 0.000 0.449 161 T N 0.707 115.219 114.554 -0.071 0.000 2.607 161 T HA -0.264 4.086 4.350 -0.000 0.000 0.267 161 T C 1.791 176.423 174.700 -0.113 0.000 1.049 161 T CA 1.736 63.787 62.100 -0.081 0.000 1.162 161 T CB -0.491 68.324 68.868 -0.088 0.000 0.863 161 T HN 0.810 nan 8.240 nan 0.000 0.424 162 R N 0.799 121.176 120.500 -0.206 0.000 2.299 162 R HA 0.294 4.634 4.340 -0.000 0.000 0.197 162 R C 2.469 178.627 176.300 -0.237 0.000 0.971 162 R CA -0.015 55.907 56.100 -0.297 0.000 1.030 162 R CB -0.172 29.814 30.300 -0.523 0.000 0.932 162 R HN 0.198 nan 8.270 nan 0.000 0.477 163 R N 1.822 122.266 120.500 -0.092 0.000 2.062 163 R HA -0.103 4.237 4.340 -0.000 0.000 0.229 163 R C 2.400 178.737 176.300 0.061 0.000 1.128 163 R CA 2.078 58.236 56.100 0.097 0.000 0.960 163 R CB -0.122 30.263 30.300 0.141 0.000 0.855 163 R HN 0.333 nan 8.270 nan 0.000 0.432 164 K N 0.105 120.515 120.400 0.017 0.000 2.155 164 K HA 0.069 4.389 4.320 -0.000 0.000 0.203 164 K C 1.799 178.402 176.600 0.005 0.000 1.052 164 K CA 1.309 57.605 56.287 0.015 0.000 0.948 164 K CB -0.670 31.833 32.500 0.005 0.000 0.728 164 K HN 0.394 nan 8.250 nan 0.000 0.448 165 A N 0.294 123.101 122.820 -0.021 0.000 2.239 165 A HA 0.326 4.646 4.320 -0.000 0.000 0.209 165 A C 1.016 178.598 177.584 -0.003 0.000 1.171 165 A CA 0.040 52.062 52.037 -0.025 0.000 0.768 165 A CB -0.504 18.459 19.000 -0.061 0.000 0.790 165 A HN 0.470 nan 8.150 nan 0.000 0.478 166 L N -0.552 120.688 121.223 0.028 0.000 2.456 166 L HA 0.394 4.734 4.340 -0.000 0.000 0.257 166 L C 1.097 177.998 176.870 0.051 0.000 1.162 166 L CA -0.447 54.429 54.840 0.061 0.000 0.808 166 L CB 0.578 42.709 42.059 0.118 0.000 1.136 166 L HN 0.316 nan 8.230 nan 0.000 0.466 167 K N 1.449 121.882 120.400 0.055 0.000 2.180 167 K HA 0.168 4.488 4.320 -0.000 0.000 0.251 167 K C 0.006 176.639 176.600 0.055 0.000 1.014 167 K CA -0.130 56.186 56.287 0.048 0.000 0.913 167 K CB -0.366 32.162 32.500 0.047 0.000 1.008 167 K HN 0.835 nan 8.250 nan 0.000 0.490 168 N N 0.798 119.527 118.700 0.047 0.000 2.265 168 N HA -0.017 4.723 4.740 -0.000 0.000 0.231 168 N C -1.830 173.715 175.510 0.059 0.000 1.266 168 N CA -0.404 52.674 53.050 0.047 0.000 0.862 168 N CB 0.408 38.918 38.487 0.039 0.000 1.100 168 N HN 0.303 nan 8.380 nan 0.000 0.439 169 P HA -0.261 nan 4.420 nan 0.000 0.217 169 P C 1.295 178.648 177.300 0.088 0.000 1.151 169 P CA 1.439 64.575 63.100 0.059 0.000 0.849 169 P CB -0.011 31.705 31.700 0.027 0.000 0.787 170 S N -1.148 114.598 115.700 0.076 0.000 2.406 170 S HA -0.152 4.318 4.470 -0.000 0.000 0.228 170 S C 2.001 176.680 174.600 0.132 0.000 1.020 170 S CA 1.066 59.330 58.200 0.106 0.000 0.965 170 S CB -0.564 62.677 63.200 0.067 0.000 0.798 170 S HN 0.140 nan 8.310 nan 0.000 0.488 171 E N -0.135 120.121 120.200 0.094 0.000 2.170 171 E HA -0.053 4.297 4.350 -0.000 0.000 0.191 171 E C 1.833 178.480 176.600 0.079 0.000 0.981 171 E CA 0.660 57.106 56.400 0.076 0.000 0.830 171 E CB 0.028 29.762 29.700 0.056 0.000 0.775 171 E HN 0.399 nan 8.360 nan 0.000 0.470 172 E N 0.012 120.271 120.200 0.097 0.000 2.072 172 E HA -0.179 4.171 4.350 -0.000 0.000 0.190 172 E C 1.725 178.394 176.600 0.114 0.000 0.982 172 E CA 0.721 57.178 56.400 0.096 0.000 0.803 172 E CB -0.420 29.341 29.700 0.102 0.000 0.755 172 E HN 0.372 nan 8.360 nan 0.000 0.453 173 Y N 1.452 121.764 120.300 0.020 0.000 2.181 173 Y HA -0.138 4.412 4.550 0.000 0.000 0.288 173 Y C 2.313 178.222 175.900 0.014 0.000 1.146 173 Y CA 1.797 59.906 58.100 0.015 0.000 1.164 173 Y CB -0.698 37.769 38.460 0.012 0.000 0.982 173 Y HN 0.044 nan 8.280 nan 0.000 0.515 174 G N 0.360 109.155 108.800 -0.008 0.000 2.469 174 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.219 174 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.219 174 G C 1.813 176.654 174.900 -0.098 0.000 1.150 174 G CA 0.969 46.025 45.100 -0.074 0.000 0.763 174 G HN 0.244 nan 8.290 nan 0.000 0.561 175 K N 0.063 120.435 120.400 -0.048 0.000 2.155 175 K HA 0.108 4.428 4.320 -0.000 0.000 0.203 175 K C 2.483 179.046 176.600 -0.062 0.000 1.052 175 K CA 0.416 56.682 56.287 -0.035 0.000 0.948 175 K CB -0.248 32.253 32.500 0.001 0.000 0.728 175 K HN 0.406 nan 8.250 nan 0.000 0.448 176 I N 1.167 121.676 120.570 -0.102 0.000 2.179 176 I HA -0.291 3.879 4.170 -0.000 0.000 0.242 176 I C 2.296 178.311 176.117 -0.170 0.000 1.088 176 I CA 1.031 62.261 61.300 -0.117 0.000 1.357 176 I CB -0.324 37.606 38.000 -0.116 0.000 1.051 176 I HN 0.046 nan 8.210 nan 0.000 0.409 177 L N 0.297 121.337 121.223 -0.306 0.000 2.043 177 L HA -0.277 4.063 4.340 -0.000 0.000 0.212 177 L C 2.598 179.378 176.870 -0.150 0.000 1.075 177 L CA 1.567 56.246 54.840 -0.269 0.000 0.752 177 L CB -0.682 41.178 42.059 -0.332 0.000 0.891 177 L HN 0.352 nan 8.230 nan 0.000 0.432 178 E N 0.095 120.232 120.200 -0.106 0.000 2.012 178 E HA -0.225 4.125 4.350 -0.000 0.000 0.197 178 E C 2.240 178.838 176.600 -0.002 0.000 1.007 178 E CA 1.930 58.307 56.400 -0.039 0.000 0.816 178 E CB -0.007 29.685 29.700 -0.012 0.000 0.762 178 E HN 0.206 nan 8.360 nan 0.000 0.451 179 V N 0.705 120.627 119.914 0.014 0.000 2.278 179 V HA -0.300 3.820 4.120 -0.000 0.000 0.251 179 V C 2.440 178.616 176.094 0.137 0.000 1.062 179 V CA 1.793 64.151 62.300 0.097 0.000 1.038 179 V CB -0.473 31.393 31.823 0.073 0.000 0.646 179 V HN 0.211 nan 8.190 nan 0.000 0.447 180 V N 0.521 120.447 119.914 0.020 0.000 2.323 180 V HA -0.108 4.012 4.120 -0.000 0.000 0.244 180 V C 2.650 178.674 176.094 -0.116 0.000 1.041 180 V CA 1.995 64.283 62.300 -0.019 0.000 1.025 180 V CB -1.386 30.431 31.823 -0.009 0.000 0.656 180 V HN 0.609 nan 8.190 nan 0.000 0.451 181 G N 0.025 108.760 108.800 -0.109 0.000 2.450 181 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.220 181 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.220 181 G C 1.752 176.603 174.900 -0.082 0.000 1.130 181 G CA 0.701 45.707 45.100 -0.157 0.000 0.760 181 G HN 0.457 nan 8.290 nan 0.000 0.557 182 R N -1.041 119.479 120.500 0.033 0.000 2.073 182 R HA 0.012 4.351 4.340 -0.000 0.000 0.229 182 R C 2.283 178.659 176.300 0.127 0.000 1.120 182 R CA 1.017 57.199 56.100 0.137 0.000 0.967 182 R CB -0.468 29.908 30.300 0.127 0.000 0.862 182 R HN 0.452 nan 8.270 nan 0.000 0.436 183 Y N 1.190 121.512 120.300 0.036 0.000 2.333 183 Y HA -0.209 4.340 4.550 -0.001 0.000 0.290 183 Y C 2.853 178.442 175.900 -0.518 0.000 1.144 183 Y CA 1.652 59.700 58.100 -0.085 0.000 1.228 183 Y CB -0.087 38.312 38.460 -0.101 0.000 0.985 183 Y HN 0.158 nan 8.280 nan 0.000 0.542 184 S N -1.335 113.991 115.700 -0.623 0.000 2.406 184 S HA -0.118 4.352 4.470 -0.000 0.000 0.228 184 S C 1.966 176.432 174.600 -0.224 0.000 1.020 184 S CA 1.101 58.946 58.200 -0.591 0.000 0.965 184 S CB -0.935 61.993 63.200 -0.453 0.000 0.798 184 S HN 0.172 nan 8.310 nan 0.000 0.488 185 V N 1.856 121.642 119.914 -0.213 0.000 2.307 185 V HA -0.131 3.989 4.120 -0.000 0.000 0.245 185 V C 2.633 178.475 176.094 -0.420 0.000 1.045 185 V CA 2.209 64.353 62.300 -0.260 0.000 1.024 185 V CB -1.058 30.640 31.823 -0.208 0.000 0.651 185 V HN 0.656 nan 8.190 nan 0.000 0.449 186 H N 0.447 119.131 119.070 -0.643 0.000 2.518 186 H HA 0.016 4.573 4.556 0.003 0.000 0.289 186 H C 0.999 176.190 175.328 -0.229 0.000 1.051 186 H CA 1.087 56.769 56.048 -0.611 0.000 1.280 186 H CB 0.035 28.965 29.762 -1.387 0.000 1.380 186 H HN 0.370 nan 8.280 nan 0.000 0.566 187 N N 0.409 119.015 118.700 -0.157 0.000 2.696 187 N HA 0.327 5.067 4.740 -0.000 0.000 0.308 187 N C 0.009 175.562 175.510 0.073 0.000 1.915 187 N CA 0.593 53.645 53.050 0.004 0.000 0.906 187 N CB 0.992 39.642 38.487 0.272 0.000 1.284 187 N HN 0.464 nan 8.380 nan 0.000 0.488 188 A N 0.767 123.585 122.820 -0.003 0.000 5.578 188 A HA -0.272 4.048 4.320 -0.000 0.000 0.312 188 A C 1.430 179.037 177.584 0.037 0.000 1.861 188 A CA 1.224 53.268 52.037 0.011 0.000 0.719 188 A CB -1.579 17.415 19.000 -0.010 0.000 1.323 188 A HN 0.469 nan 8.150 nan 0.000 0.387 189 G N -0.875 107.938 108.800 0.023 0.000 3.155 189 G HA2 0.409 4.369 3.960 -0.000 0.000 0.213 189 G HA3 0.409 4.369 3.960 -0.000 0.000 0.213 189 G C 0.336 175.246 174.900 0.017 0.000 1.196 189 G CA 0.707 45.818 45.100 0.018 0.000 0.846 189 G HN 0.680 nan 8.290 nan 0.000 0.516 190 I N 1.783 122.381 120.570 0.047 0.000 2.365 190 I HA 0.240 4.410 4.170 -0.000 0.000 0.291 190 I C 0.453 176.594 176.117 0.040 0.000 1.004 190 I CA -0.477 60.825 61.300 0.004 0.000 1.311 190 I CB 1.788 39.797 38.000 0.015 0.000 1.401 190 I HN 0.080 nan 8.210 nan 0.000 0.491 191 S N 6.085 121.738 115.700 -0.079 0.000 2.525 191 S HA 0.706 5.176 4.470 -0.000 0.000 0.290 191 S C -0.817 173.692 174.600 -0.152 0.000 1.152 191 S CA -0.564 57.635 58.200 -0.002 0.000 1.072 191 S CB 0.968 64.161 63.200 -0.011 0.000 1.027 191 S HN 0.350 nan 8.310 nan 0.000 0.500 192 F N 1.113 121.065 119.950 0.003 0.000 2.563 192 F HA 0.711 5.238 4.527 -0.001 0.000 0.316 192 F C 0.434 176.234 175.800 0.001 0.000 1.076 192 F CA -0.479 57.525 58.000 0.007 0.000 0.921 192 F CB 2.655 41.667 39.000 0.020 0.000 1.209 192 F HN 0.885 nan 8.300 nan 0.000 0.462 193 S N 1.194 117.004 115.700 0.184 0.000 2.541 193 S HA 0.796 5.266 4.470 -0.000 0.000 0.271 193 S C -1.683 172.981 174.600 0.106 0.000 1.133 193 S CA -0.813 57.456 58.200 0.114 0.000 0.876 193 S CB 1.669 64.908 63.200 0.065 0.000 1.105 193 S HN 0.872 nan 8.310 nan 0.000 0.470 194 V N 2.392 122.357 119.914 0.084 0.000 2.709 194 V HA 0.920 5.040 4.120 -0.000 0.000 0.308 194 V C -1.208 174.960 176.094 0.124 0.000 1.062 194 V CA -0.504 61.851 62.300 0.093 0.000 0.901 194 V CB 1.484 33.342 31.823 0.060 0.000 1.003 194 V HN 1.324 nan 8.190 nan 0.000 0.425 195 K N 4.412 124.898 120.400 0.145 0.000 2.495 195 K HA 0.658 4.978 4.320 -0.000 0.000 0.268 195 K C -1.292 175.384 176.600 0.127 0.000 1.008 195 K CA -1.195 55.180 56.287 0.147 0.000 0.882 195 K CB 2.305 34.850 32.500 0.075 0.000 1.443 195 K HN 0.565 nan 8.250 nan 0.000 0.447 196 K N 1.307 121.722 120.400 0.025 0.000 2.185 196 K HA 0.072 4.392 4.320 -0.000 0.000 0.271 196 K C -0.312 176.265 176.600 -0.038 0.000 1.013 196 K CA -0.585 55.651 56.287 -0.085 0.000 0.943 196 K CB 1.168 33.534 32.500 -0.224 0.000 0.998 196 K HN 0.492 nan 8.250 nan 0.000 0.468 197 Q N 0.371 120.148 119.800 -0.038 0.000 2.330 197 Q HA 0.011 4.351 4.340 -0.000 0.000 0.279 197 Q C 0.725 176.708 176.000 -0.029 0.000 1.024 197 Q CA 1.352 57.141 55.803 -0.023 0.000 0.900 197 Q CB 0.340 29.066 28.738 -0.020 0.000 1.221 197 Q HN 0.865 nan 8.270 nan 0.000 0.396 198 G N 3.062 111.850 108.800 -0.019 0.000 2.268 198 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.240 198 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.240 198 G C -0.018 174.872 174.900 -0.017 0.000 1.010 198 G CA 0.331 45.420 45.100 -0.019 0.000 0.618 198 G HN 0.620 nan 8.290 nan 0.000 0.516 199 E N 0.250 120.439 120.200 -0.019 0.000 2.318 199 E HA 0.564 4.914 4.350 -0.000 0.000 0.265 199 E C 1.600 178.199 176.600 -0.003 0.000 1.069 199 E CA 0.346 56.739 56.400 -0.013 0.000 0.893 199 E CB 0.864 30.554 29.700 -0.017 0.000 1.076 199 E HN 0.320 nan 8.360 nan 0.000 0.414 200 T N -2.016 112.538 114.554 -0.000 0.000 3.034 200 T HA 0.126 4.476 4.350 -0.000 0.000 0.248 200 T C 0.613 175.318 174.700 0.008 0.000 1.040 200 T CA -0.275 61.827 62.100 0.003 0.000 1.107 200 T CB 0.322 69.190 68.868 -0.000 0.000 0.932 200 T HN 0.133 nan 8.240 nan 0.000 0.474 201 V N 2.635 122.555 119.914 0.010 0.000 2.432 201 V HA 0.695 4.815 4.120 -0.000 0.000 0.275 201 V C 0.605 176.715 176.094 0.026 0.000 1.043 201 V CA -1.433 60.875 62.300 0.015 0.000 0.925 201 V CB 0.520 32.349 31.823 0.012 0.000 0.985 201 V HN 0.630 nan 8.190 nan 0.000 0.466 202 A N 3.185 126.023 122.820 0.031 0.000 2.371 202 A HA 0.337 4.657 4.320 -0.000 0.000 0.257 202 A C 0.816 178.430 177.584 0.049 0.000 1.089 202 A CA -0.355 51.709 52.037 0.046 0.000 0.794 202 A CB 0.136 19.161 19.000 0.041 0.000 1.029 202 A HN 0.850 nan 8.150 nan 0.000 0.488 203 D N 0.140 120.586 120.400 0.077 0.000 2.289 203 D HA 0.129 4.769 4.640 -0.000 0.000 0.207 203 D C -0.029 176.278 176.300 0.010 0.000 0.966 203 D CA 1.166 55.205 54.000 0.064 0.000 0.868 203 D CB 0.245 41.126 40.800 0.134 0.000 0.943 203 D HN 0.182 nan 8.370 nan 0.000 0.514 204 V N 0.310 120.229 119.914 0.010 0.000 2.733 204 V HA 0.453 4.573 4.120 -0.000 0.000 0.306 204 V C -0.595 175.511 176.094 0.020 0.000 1.084 204 V CA -0.915 61.376 62.300 -0.016 0.000 0.905 204 V CB 3.144 34.941 31.823 -0.042 0.000 1.010 204 V HN -0.126 nan 8.190 nan 0.000 0.424 205 R N 2.510 123.019 120.500 0.016 0.000 2.542 205 R HA 0.567 4.907 4.340 -0.000 0.000 0.284 205 R C -0.782 175.540 176.300 0.037 0.000 1.167 205 R CA -0.167 55.957 56.100 0.040 0.000 1.000 205 R CB 1.957 32.274 30.300 0.027 0.000 1.229 205 R HN 0.923 nan 8.270 nan 0.000 0.416 206 T N 1.274 115.874 114.554 0.076 0.000 2.949 206 T HA 0.698 5.048 4.350 -0.000 0.000 0.287 206 T C -0.127 174.614 174.700 0.067 0.000 1.034 206 T CA -0.806 61.336 62.100 0.070 0.000 1.018 206 T CB 1.626 70.552 68.868 0.097 0.000 1.135 206 T HN 0.330 nan 8.240 nan 0.000 0.532 207 L N 0.608 121.858 121.223 0.046 0.000 2.354 207 L HA 0.583 4.923 4.340 -0.000 0.000 0.264 207 L C -2.622 174.261 176.870 0.022 0.000 1.008 207 L CA -2.906 51.950 54.840 0.026 0.000 0.819 207 L CB 2.187 44.254 42.059 0.013 0.000 1.339 207 L HN 0.445 nan 8.230 nan 0.000 0.420 208 P HA 0.071 nan 4.420 nan 0.000 0.266 208 P C -0.566 176.737 177.300 0.006 0.000 1.195 208 P CA 0.102 63.204 63.100 0.004 0.000 0.768 208 P CB 0.185 31.882 31.700 -0.006 0.000 0.838 209 N N -1.572 117.132 118.700 0.006 0.000 2.714 209 N HA -0.209 4.531 4.740 -0.000 0.000 0.250 209 N C -0.157 175.357 175.510 0.007 0.000 1.117 209 N CA 1.149 54.202 53.050 0.006 0.000 0.719 209 N CB -2.270 36.218 38.487 0.003 0.000 1.081 209 N HN 0.568 nan 8.380 nan 0.000 0.557 210 A N 0.267 123.093 122.820 0.010 0.000 2.388 210 A HA 0.578 4.898 4.320 -0.000 0.000 0.257 210 A C 1.009 178.595 177.584 0.003 0.000 1.095 210 A CA 0.238 52.278 52.037 0.005 0.000 0.791 210 A CB 0.549 19.553 19.000 0.007 0.000 1.029 210 A HN 0.550 nan 8.150 nan 0.000 0.489 211 S N 1.405 117.102 115.700 -0.005 0.000 2.634 211 S HA 0.232 4.702 4.470 -0.000 0.000 0.261 211 S C 1.129 175.716 174.600 -0.021 0.000 1.271 211 S CA 0.330 58.529 58.200 -0.002 0.000 0.985 211 S CB 0.359 63.556 63.200 -0.005 0.000 0.968 211 S HN 0.676 nan 8.310 nan 0.000 0.568 212 T N 1.087 115.637 114.554 -0.005 0.000 2.720 212 T HA -0.109 4.241 4.350 -0.000 0.000 0.268 212 T C 1.838 176.450 174.700 -0.147 0.000 1.037 212 T CA 1.565 63.646 62.100 -0.032 0.000 1.144 212 T CB -0.575 68.370 68.868 0.129 0.000 0.864 212 T HN 0.463 nan 8.240 nan 0.000 0.444 213 V N 2.103 121.878 119.914 -0.231 0.000 2.358 213 V HA -0.157 3.963 4.120 -0.000 0.000 0.246 213 V C 2.372 178.376 176.094 -0.151 0.000 1.047 213 V CA 1.630 63.755 62.300 -0.291 0.000 1.035 213 V CB -0.602 31.056 31.823 -0.275 0.000 0.658 213 V HN 0.417 nan 8.190 nan 0.000 0.452 214 D N 0.509 120.852 120.400 -0.095 0.000 2.149 214 D HA -0.153 4.487 4.640 -0.000 0.000 0.198 214 D C 1.996 178.263 176.300 -0.056 0.000 0.990 214 D CA 1.310 55.273 54.000 -0.061 0.000 0.839 214 D CB -0.335 40.443 40.800 -0.037 0.000 0.948 214 D HN 0.404 nan 8.370 nan 0.000 0.460 215 N N 0.316 118.982 118.700 -0.056 0.000 2.250 215 N HA -0.004 4.736 4.740 -0.000 0.000 0.181 215 N C 2.091 177.587 175.510 -0.023 0.000 1.017 215 N CA 0.195 53.218 53.050 -0.045 0.000 0.866 215 N CB -0.146 38.312 38.487 -0.048 0.000 0.985 215 N HN 0.261 nan 8.380 nan 0.000 0.429 216 I N 0.970 121.530 120.570 -0.017 0.000 2.142 216 I HA -0.253 3.917 4.170 -0.000 0.000 0.240 216 I C 2.603 178.732 176.117 0.019 0.000 1.078 216 I CA 1.015 62.351 61.300 0.061 0.000 1.343 216 I CB -0.186 37.764 38.000 -0.082 0.000 1.046 216 I HN 0.091 nan 8.210 nan 0.000 0.405 217 R N 0.384 120.849 120.500 -0.058 0.000 2.096 217 R HA -0.217 4.123 4.340 -0.000 0.000 0.240 217 R C 2.498 178.771 176.300 -0.045 0.000 1.139 217 R CA 2.092 58.160 56.100 -0.054 0.000 0.952 217 R CB -0.291 29.972 30.300 -0.060 0.000 0.854 217 R HN 0.221 nan 8.270 nan 0.000 0.436 218 S N -0.007 115.661 115.700 -0.053 0.000 2.348 218 S HA -0.073 4.397 4.470 -0.000 0.000 0.221 218 S C 1.814 176.342 174.600 -0.120 0.000 1.033 218 S CA 1.288 59.447 58.200 -0.068 0.000 1.010 218 S CB -0.067 63.099 63.200 -0.057 0.000 0.891 218 S HN 0.299 nan 8.310 nan 0.000 0.442 219 I N -0.286 120.169 120.570 -0.191 0.000 2.716 219 I HA 0.081 4.251 4.170 -0.000 0.000 0.259 219 I C 1.056 176.787 176.117 -0.642 0.000 1.172 219 I CA 1.160 62.183 61.300 -0.462 0.000 1.478 219 I CB -1.092 36.492 38.000 -0.692 0.000 1.104 219 I HN 0.297 nan 8.210 nan 0.000 0.439 220 F N 0.427 120.326 119.950 -0.084 0.000 2.767 220 F HA 0.523 5.049 4.527 -0.001 0.000 0.323 220 F C 1.288 177.018 175.800 -0.116 0.000 1.091 220 F CA 0.249 58.186 58.000 -0.105 0.000 1.192 220 F CB 0.174 39.056 39.000 -0.195 0.000 1.056 220 F HN 0.110 nan 8.300 nan 0.000 0.571 221 G N 1.111 109.924 108.800 0.022 0.000 2.663 221 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.686 221 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.686 221 G C 0.073 174.957 174.900 -0.028 0.000 1.288 221 G CA -0.189 44.906 45.100 -0.008 0.000 0.836 221 G HN 0.137 nan 8.290 nan 0.000 0.584 222 N N -0.088 118.596 118.700 -0.027 0.000 2.309 222 N HA 0.134 4.874 4.740 -0.000 0.000 0.182 222 N C 2.511 178.000 175.510 -0.035 0.000 1.018 222 N CA 2.282 55.312 53.050 -0.033 0.000 0.876 222 N CB -0.210 38.264 38.487 -0.022 0.000 0.972 222 N HN 1.256 nan 8.380 nan 0.000 0.434 223 A N -0.338 122.467 122.820 -0.025 0.000 2.239 223 A HA 0.058 4.378 4.320 -0.000 0.000 0.209 223 A C 1.749 179.310 177.584 -0.038 0.000 1.171 223 A CA 1.292 53.318 52.037 -0.019 0.000 0.768 223 A CB -0.400 18.598 19.000 -0.002 0.000 0.790 223 A HN 0.289 nan 8.150 nan 0.000 0.478 224 V N -4.128 115.736 119.914 -0.082 0.000 3.350 224 V HA 0.043 4.163 4.120 -0.000 0.000 0.246 224 V C 2.018 178.011 176.094 -0.167 0.000 1.363 224 V CA 1.284 63.493 62.300 -0.151 0.000 1.162 224 V CB -0.406 31.233 31.823 -0.305 0.000 0.947 224 V HN 0.500 nan 8.190 nan 0.000 0.454 225 S N 1.744 117.354 115.700 -0.150 0.000 2.423 225 S HA -0.066 4.404 4.470 -0.000 0.000 0.231 225 S C 2.206 176.760 174.600 -0.077 0.000 1.014 225 S CA 1.727 59.847 58.200 -0.134 0.000 0.965 225 S CB -0.700 62.431 63.200 -0.116 0.000 0.785 225 S HN 1.036 nan 8.310 nan 0.000 0.495 226 R N 1.320 121.790 120.500 -0.050 0.000 2.236 226 R HA 0.203 4.543 4.340 -0.000 0.000 0.208 226 R C 1.592 177.890 176.300 -0.004 0.000 1.036 226 R CA 1.258 57.345 56.100 -0.022 0.000 1.001 226 R CB -0.963 29.328 30.300 -0.015 0.000 0.896 226 R HN 0.653 nan 8.270 nan 0.000 0.464 227 E N 0.029 120.226 120.200 -0.004 0.000 2.569 227 E HA 0.258 4.608 4.350 -0.000 0.000 0.205 227 E C -0.618 176.018 176.600 0.061 0.000 1.006 227 E CA -0.163 56.253 56.400 0.026 0.000 0.985 227 E CB 0.194 29.910 29.700 0.027 0.000 1.060 227 E HN 0.473 nan 8.360 nan 0.000 0.460 228 L N 1.051 122.314 121.223 0.067 0.000 2.334 228 L HA 0.471 4.811 4.340 -0.000 0.000 0.277 228 L C 0.237 177.220 176.870 0.188 0.000 1.075 228 L CA -0.598 54.333 54.840 0.151 0.000 0.804 228 L CB 1.141 43.288 42.059 0.146 0.000 1.174 228 L HN -0.112 nan 8.230 nan 0.000 0.438 229 I N 2.004 122.707 120.570 0.221 0.000 2.389 229 I HA 0.208 4.378 4.170 -0.000 0.000 0.288 229 I C 0.080 176.293 176.117 0.160 0.000 0.999 229 I CA -0.469 60.924 61.300 0.154 0.000 1.129 229 I CB 1.875 39.913 38.000 0.063 0.000 1.288 229 I HN 0.626 nan 8.210 nan 0.000 0.444 230 E N 7.913 128.163 120.200 0.084 0.000 2.360 230 E HA 0.374 4.724 4.350 -0.000 0.000 0.269 230 E C -0.914 175.589 176.600 -0.161 0.000 1.022 230 E CA -0.453 55.799 56.400 -0.247 0.000 0.887 230 E CB 0.989 30.558 29.700 -0.219 0.000 0.990 230 E HN 0.595 nan 8.360 nan 0.000 0.426 231 I N 0.667 121.117 120.570 -0.201 0.000 2.530 231 I HA 0.824 4.994 4.170 -0.000 0.000 0.297 231 I C -0.163 175.948 176.117 -0.010 0.000 1.011 231 I CA -0.970 60.335 61.300 0.008 0.000 1.107 231 I CB 2.187 40.233 38.000 0.078 0.000 1.285 231 I HN 0.532 nan 8.210 nan 0.000 0.436 232 G N 3.722 112.592 108.800 0.116 0.000 2.753 232 G HA2 0.576 4.536 3.960 -0.000 0.000 0.295 232 G HA3 0.576 4.536 3.960 -0.000 0.000 0.295 232 G C -1.948 172.805 174.900 -0.246 0.000 1.437 232 G CA -0.531 44.520 45.100 -0.082 0.000 1.094 232 G HN 0.842 nan 8.290 nan 0.000 0.540 233 C N 1.231 120.312 119.300 -0.364 0.000 2.928 233 C HA 0.780 5.240 4.460 -0.000 0.000 0.396 233 C C -0.229 174.447 174.990 -0.522 0.000 1.052 233 C CA 0.364 59.066 59.018 -0.527 0.000 1.251 233 C CB 0.271 27.563 27.740 -0.747 0.000 1.684 233 C HN 1.296 nan 8.230 nan 0.000 0.501 234 E N 2.408 122.378 120.200 -0.383 0.000 2.234 234 E HA 0.661 5.011 4.350 -0.000 0.000 0.266 234 E C -1.442 175.020 176.600 -0.231 0.000 0.877 234 E CA -0.439 55.738 56.400 -0.373 0.000 0.758 234 E CB 2.104 31.666 29.700 -0.231 0.000 1.170 234 E HN 0.734 nan 8.360 nan 0.000 0.415 235 D N 1.304 121.592 120.400 -0.187 0.000 2.575 235 D HA 0.291 4.931 4.640 -0.000 0.000 0.250 235 D C 0.439 176.771 176.300 0.054 0.000 1.279 235 D CA -0.397 53.615 54.000 0.020 0.000 0.925 235 D CB 1.415 42.324 40.800 0.180 0.000 1.261 235 D HN 0.324 nan 8.370 nan 0.000 0.567 236 K N 1.006 121.417 120.400 0.018 0.000 2.103 236 K HA -0.038 4.282 4.320 -0.000 0.000 0.204 236 K C 1.470 178.095 176.600 0.042 0.000 1.052 236 K CA 1.019 57.319 56.287 0.021 0.000 0.945 236 K CB 0.065 32.566 32.500 0.002 0.000 0.722 236 K HN 0.375 nan 8.250 nan 0.000 0.443 237 T N 1.072 115.651 114.554 0.042 0.000 2.946 237 T HA -0.117 4.233 4.350 -0.000 0.000 0.271 237 T C 1.888 176.617 174.700 0.049 0.000 1.104 237 T CA 1.606 63.729 62.100 0.038 0.000 1.114 237 T CB -0.312 68.574 68.868 0.030 0.000 0.867 237 T HN 0.273 nan 8.240 nan 0.000 0.513 238 L N -0.630 120.646 121.223 0.089 0.000 2.731 238 L HA 0.850 5.190 4.340 -0.000 0.000 0.240 238 L C 1.507 178.451 176.870 0.122 0.000 1.120 238 L CA 0.502 55.397 54.840 0.092 0.000 0.913 238 L CB -1.411 40.709 42.059 0.100 0.000 1.213 238 L HN 0.473 nan 8.230 nan 0.000 0.515 239 A N -0.335 122.558 122.820 0.122 0.000 2.610 239 A HA -0.098 4.222 4.320 -0.000 0.000 0.299 239 A C 0.069 177.757 177.584 0.173 0.000 1.487 239 A CA 1.052 53.150 52.037 0.102 0.000 0.743 239 A CB -2.602 16.435 19.000 0.062 0.000 1.070 239 A HN 2.270 nan 8.150 nan 0.000 0.439 240 F N -2.354 117.579 119.950 -0.030 0.000 2.626 240 F HA 0.877 5.405 4.527 0.002 0.000 0.311 240 F C -0.463 175.308 175.800 -0.049 0.000 1.088 240 F CA -0.142 57.836 58.000 -0.037 0.000 0.949 240 F CB 1.075 40.051 39.000 -0.040 0.000 1.322 240 F HN 0.746 nan 8.300 nan 0.000 0.461 241 K N 3.436 123.458 120.400 -0.630 0.000 2.435 241 K HA 0.874 5.194 4.320 -0.000 0.000 0.251 241 K C -1.957 174.290 176.600 -0.588 0.000 0.954 241 K CA -0.765 55.106 56.287 -0.692 0.000 0.820 241 K CB 2.332 34.650 32.500 -0.304 0.000 1.292 241 K HN 1.024 nan 8.250 nan 0.000 0.436 242 M N 2.980 122.280 119.600 -0.501 0.000 2.365 242 M HA 0.413 4.893 4.480 -0.000 0.000 0.287 242 M C -1.848 174.325 176.300 -0.211 0.000 1.154 242 M CA -0.644 54.500 55.300 -0.260 0.000 0.941 242 M CB 2.162 34.675 32.600 -0.145 0.000 1.704 242 M HN 1.102 nan 8.290 nan 0.000 0.479 243 N N 2.089 120.690 118.700 -0.166 0.000 2.732 243 N HA 0.919 5.659 4.740 -0.000 0.000 0.259 243 N C -0.707 174.645 175.510 -0.263 0.000 1.402 243 N CA -0.392 52.550 53.050 -0.180 0.000 0.829 243 N CB 2.375 40.777 38.487 -0.141 0.000 1.495 243 N HN 0.843 nan 8.380 nan 0.000 0.511 244 G N -0.983 107.624 108.800 -0.322 0.000 2.332 244 G HA2 0.276 4.236 3.960 -0.000 0.000 0.265 244 G HA3 0.276 4.236 3.960 -0.000 0.000 0.265 244 G C -2.537 172.160 174.900 -0.338 0.000 1.329 244 G CA -0.856 44.018 45.100 -0.378 0.000 0.949 244 G HN 0.499 nan 8.290 nan 0.000 0.476 245 Y N -0.221 120.173 120.300 0.156 0.000 2.504 245 Y HA 0.713 5.261 4.550 -0.002 0.000 0.344 245 Y C 0.538 176.592 175.900 0.257 0.000 1.023 245 Y CA -0.715 57.528 58.100 0.239 0.000 1.020 245 Y CB 2.215 40.872 38.460 0.327 0.000 1.282 245 Y HN 0.771 nan 8.280 nan 0.000 0.454 246 I N -0.939 119.850 120.570 0.364 0.000 3.042 246 I HA 0.796 4.966 4.170 -0.000 0.000 0.310 246 I C -0.596 175.720 176.117 0.332 0.000 1.117 246 I CA -1.171 60.325 61.300 0.325 0.000 1.003 246 I CB 2.397 40.547 38.000 0.249 0.000 1.228 246 I HN 0.539 nan 8.210 nan 0.000 0.443 247 S N 2.580 118.475 115.700 0.324 0.000 2.545 247 S HA 0.299 4.769 4.470 -0.000 0.000 0.275 247 S C 0.167 174.919 174.600 0.253 0.000 1.299 247 S CA -0.683 57.666 58.200 0.248 0.000 1.048 247 S CB 0.620 63.936 63.200 0.192 0.000 0.938 247 S HN 0.693 nan 8.310 nan 0.000 0.496 248 N N 1.203 119.998 118.700 0.158 0.000 2.119 248 N HA -0.018 4.722 4.740 -0.000 0.000 0.211 248 N C 1.662 177.241 175.510 0.115 0.000 1.334 248 N CA 0.668 53.780 53.050 0.102 0.000 0.880 248 N CB -0.162 38.366 38.487 0.069 0.000 1.067 248 N HN 0.872 nan 8.380 nan 0.000 0.436 249 A N 1.056 123.898 122.820 0.036 0.000 1.883 249 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 249 A C 1.599 179.245 177.584 0.103 0.000 1.186 249 A CA 2.059 54.116 52.037 0.033 0.000 0.624 249 A CB -0.688 18.319 19.000 0.012 0.000 0.822 249 A HN 0.888 nan 8.150 nan 0.000 0.444 250 N N -2.601 116.149 118.700 0.083 0.000 2.392 250 N HA 0.023 4.763 4.740 -0.000 0.000 0.177 250 N C 0.725 176.281 175.510 0.076 0.000 1.066 250 N CA 0.564 53.659 53.050 0.075 0.000 0.895 250 N CB -0.275 38.243 38.487 0.052 0.000 0.988 250 N HN 0.534 nan 8.380 nan 0.000 0.457 251 Y N 1.097 121.448 120.300 0.085 0.000 2.442 251 Y HA 0.556 5.106 4.550 -0.000 0.000 0.330 251 Y C 0.648 176.593 175.900 0.075 0.000 1.129 251 Y CA -0.694 57.449 58.100 0.072 0.000 1.365 251 Y CB -0.084 38.416 38.460 0.068 0.000 1.233 251 Y HN 0.447 nan 8.280 nan 0.000 0.529 252 S N 1.628 117.362 115.700 0.058 0.000 2.548 252 S HA 0.773 5.243 4.470 -0.000 0.000 0.276 252 S C -0.865 173.766 174.600 0.052 0.000 1.129 252 S CA -0.319 57.913 58.200 0.054 0.000 0.931 252 S CB 1.370 64.599 63.200 0.047 0.000 1.068 252 S HN 2.138 nan 8.310 nan 0.000 0.480 253 V N 1.378 121.329 119.914 0.061 0.000 3.147 253 V HA 0.801 4.921 4.120 -0.000 0.000 0.306 253 V C 0.984 177.127 176.094 0.082 0.000 1.209 253 V CA 0.281 62.622 62.300 0.068 0.000 1.023 253 V CB 1.562 33.430 31.823 0.075 0.000 1.059 253 V HN 1.383 nan 8.190 nan 0.000 0.435 254 K N 2.473 122.917 120.400 0.074 0.000 2.152 254 K HA 0.233 4.553 4.320 -0.000 0.000 0.206 254 K C 0.731 177.396 176.600 0.108 0.000 1.048 254 K CA 2.284 58.619 56.287 0.080 0.000 0.933 254 K CB -0.793 31.743 32.500 0.060 0.000 0.721 254 K HN 1.441 nan 8.250 nan 0.000 0.447 255 K N -1.042 119.413 120.400 0.092 0.000 2.443 255 K HA 0.607 4.927 4.320 -0.000 0.000 0.251 255 K C -0.590 176.017 176.600 0.011 0.000 0.972 255 K CA -0.081 56.236 56.287 0.050 0.000 0.833 255 K CB 0.995 33.510 32.500 0.026 0.000 1.317 255 K HN 0.605 nan 8.250 nan 0.000 0.441 256 C N 3.350 122.559 119.300 -0.152 0.000 2.227 256 C HA 0.609 5.069 4.460 -0.000 0.000 0.333 256 C C -0.085 174.854 174.990 -0.085 0.000 1.145 256 C CA -0.769 58.137 59.018 -0.186 0.000 1.643 256 C CB -2.601 24.840 27.740 -0.497 0.000 2.185 256 C HN 0.605 nan 8.230 nan 0.000 0.497 257 I N 7.249 127.799 120.570 -0.033 0.000 2.329 257 I HA 0.210 4.380 4.170 -0.000 0.000 0.295 257 I C -0.098 175.919 176.117 -0.167 0.000 1.109 257 I CA 0.319 61.592 61.300 -0.044 0.000 1.297 257 I CB -0.044 37.981 38.000 0.042 0.000 1.433 257 I HN 0.558 nan 8.210 nan 0.000 0.509 258 F N 8.746 128.523 119.950 -0.288 0.000 2.532 258 F HA 0.511 5.037 4.527 -0.000 0.000 0.365 258 F C -1.199 174.460 175.800 -0.234 0.000 1.112 258 F CA -1.396 56.415 58.000 -0.314 0.000 1.082 258 F CB 0.679 39.544 39.000 -0.225 0.000 1.319 258 F HN 0.096 nan 8.300 nan 0.000 0.457 259 L N 6.418 127.407 121.223 -0.389 0.000 2.313 259 L HA 0.368 4.708 4.340 -0.000 0.000 0.282 259 L C -0.444 176.160 176.870 -0.442 0.000 1.092 259 L CA 0.067 54.715 54.840 -0.319 0.000 0.831 259 L CB 0.983 43.067 42.059 0.040 0.000 1.159 259 L HN 0.604 nan 8.230 nan 0.000 0.442 260 L N 4.258 125.077 121.223 -0.673 0.000 2.376 260 L HA 0.557 4.897 4.340 -0.000 0.000 0.275 260 L C -1.490 175.081 176.870 -0.498 0.000 0.987 260 L CA -0.409 54.098 54.840 -0.555 0.000 0.828 260 L CB 1.384 42.975 42.059 -0.781 0.000 1.249 260 L HN 0.377 nan 8.230 nan 0.000 0.409 261 F N 5.368 125.143 119.950 -0.293 0.000 2.460 261 F HA 0.566 5.096 4.527 0.003 0.000 0.341 261 F C 0.601 176.232 175.800 -0.281 0.000 1.130 261 F CA -0.321 57.468 58.000 -0.352 0.000 0.962 261 F CB 1.777 40.411 39.000 -0.609 0.000 1.171 261 F HN 0.281 nan 8.300 nan 0.000 0.436 262 I N 2.090 122.603 120.570 -0.096 0.000 2.339 262 I HA 0.490 4.660 4.170 -0.000 0.000 0.290 262 I C 0.473 176.542 176.117 -0.079 0.000 0.994 262 I CA -1.129 60.125 61.300 -0.077 0.000 1.191 262 I CB 0.712 38.680 38.000 -0.054 0.000 1.343 262 I HN 0.699 nan 8.210 nan 0.000 0.458 263 N N 5.272 123.886 118.700 -0.142 0.000 2.725 263 N HA -0.217 4.523 4.740 -0.000 0.000 0.251 263 N C 0.453 175.978 175.510 0.026 0.000 1.031 263 N CA 1.415 54.394 53.050 -0.118 0.000 0.720 263 N CB -1.333 37.166 38.487 0.019 0.000 0.930 263 N HN 1.117 nan 8.380 nan 0.000 0.543 264 H N -3.642 115.522 119.070 0.158 0.000 3.179 264 H HA -0.205 4.351 4.556 0.001 0.000 0.250 264 H C 0.080 175.604 175.328 0.328 0.000 1.142 264 H CA 1.469 57.663 56.048 0.242 0.000 1.165 264 H CB -1.357 28.596 29.762 0.318 0.000 1.253 264 H HN 0.556 nan 8.280 nan 0.000 0.325 265 R N 0.494 121.136 120.500 0.236 0.000 2.445 265 R HA 0.482 4.822 4.340 -0.000 0.000 0.308 265 R C 0.080 176.225 176.300 -0.259 0.000 0.961 265 R CA -1.167 55.017 56.100 0.141 0.000 0.862 265 R CB 2.166 32.528 30.300 0.103 0.000 1.144 265 R HN -0.050 nan 8.270 nan 0.000 0.447 266 L N 3.430 124.327 121.223 -0.544 0.000 2.410 266 L HA 0.205 4.545 4.340 -0.000 0.000 0.273 266 L C -0.813 175.775 176.870 -0.469 0.000 1.144 266 L CA 0.228 54.477 54.840 -0.986 0.000 0.863 266 L CB 0.895 42.363 42.059 -0.985 0.000 1.140 266 L HN 0.358 nan 8.230 nan 0.000 0.463 267 V N 3.883 123.512 119.914 -0.474 0.000 3.040 267 V HA 0.507 4.627 4.120 -0.000 0.000 0.312 267 V C -0.560 175.357 176.094 -0.296 0.000 1.115 267 V CA -0.989 61.138 62.300 -0.287 0.000 0.998 267 V CB 1.993 33.694 31.823 -0.204 0.000 1.042 267 V HN 0.713 nan 8.190 nan 0.000 0.433 268 E N 0.906 120.993 120.200 -0.188 0.000 2.191 268 E HA 0.604 4.954 4.350 -0.000 0.000 0.278 268 E C -0.859 175.699 176.600 -0.070 0.000 0.972 268 E CA -0.390 55.925 56.400 -0.142 0.000 0.804 268 E CB 1.951 31.597 29.700 -0.090 0.000 1.110 268 E HN 0.530 nan 8.360 nan 0.000 0.394 269 S N 1.289 116.989 115.700 -0.000 0.000 2.496 269 S HA 0.068 4.538 4.470 -0.000 0.000 0.221 269 S C 0.693 175.345 174.600 0.086 0.000 1.260 269 S CA -0.486 57.737 58.200 0.038 0.000 1.181 269 S CB 0.431 63.658 63.200 0.045 0.000 1.136 269 S HN 0.640 nan 8.310 nan 0.000 0.467 270 T N 0.522 115.101 114.554 0.043 0.000 3.072 270 T HA -0.067 4.283 4.350 -0.000 0.000 0.266 270 T C 1.743 176.455 174.700 0.020 0.000 1.127 270 T CA 1.340 63.462 62.100 0.037 0.000 1.107 270 T CB -0.308 68.568 68.868 0.014 0.000 0.910 270 T HN 0.545 nan 8.240 nan 0.000 0.513 271 S N 0.629 116.339 115.700 0.016 0.000 2.446 271 S HA 0.150 4.620 4.470 -0.000 0.000 0.225 271 S C 1.725 176.322 174.600 -0.006 0.000 1.016 271 S CA 0.146 58.346 58.200 0.001 0.000 0.943 271 S CB -0.459 62.738 63.200 -0.005 0.000 0.786 271 S HN 0.382 nan 8.310 nan 0.000 0.508 272 L N 1.410 122.641 121.223 0.014 0.000 2.168 272 L HA 0.338 4.678 4.340 -0.000 0.000 0.203 272 L C 2.761 179.552 176.870 -0.131 0.000 1.078 272 L CA 0.979 55.811 54.840 -0.014 0.000 0.780 272 L CB -0.581 41.522 42.059 0.073 0.000 0.939 272 L HN 0.201 nan 8.230 nan 0.000 0.451 273 R N 0.547 120.971 120.500 -0.126 0.000 2.170 273 R HA -0.251 4.089 4.340 -0.000 0.000 0.242 273 R C 2.363 178.575 176.300 -0.148 0.000 1.145 273 R CA 1.878 57.811 56.100 -0.278 0.000 0.984 273 R CB -0.077 30.181 30.300 -0.070 0.000 0.869 273 R HN 0.356 nan 8.270 nan 0.000 0.455 274 K N 0.204 120.564 120.400 -0.067 0.000 1.973 274 K HA -0.004 4.316 4.320 -0.000 0.000 0.210 274 K C 2.139 178.722 176.600 -0.027 0.000 1.045 274 K CA 1.425 57.695 56.287 -0.029 0.000 0.937 274 K CB -1.325 31.167 32.500 -0.014 0.000 0.721 274 K HN 0.414 nan 8.250 nan 0.000 0.438 275 A N 1.187 123.985 122.820 -0.037 0.000 1.869 275 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 275 A C 2.474 180.049 177.584 -0.016 0.000 1.203 275 A CA 2.116 54.137 52.037 -0.026 0.000 0.638 275 A CB -0.606 18.374 19.000 -0.034 0.000 0.831 275 A HN 0.542 nan 8.150 nan 0.000 0.450 276 I N -0.385 120.151 120.570 -0.057 0.000 2.493 276 I HA -0.172 3.998 4.170 -0.000 0.000 0.254 276 I C 2.975 179.142 176.117 0.084 0.000 1.160 276 I CA 1.272 62.565 61.300 -0.013 0.000 1.445 276 I CB -0.689 37.221 38.000 -0.152 0.000 1.086 276 I HN 0.570 nan 8.210 nan 0.000 0.433 277 E N 1.209 121.425 120.200 0.026 0.000 2.051 277 E HA -0.259 4.091 4.350 -0.000 0.000 0.192 277 E C 2.202 178.871 176.600 0.115 0.000 0.991 277 E CA 2.103 58.565 56.400 0.104 0.000 0.799 277 E CB -1.501 28.265 29.700 0.110 0.000 0.748 277 E HN 0.685 nan 8.360 nan 0.000 0.449 278 T N -1.283 113.313 114.554 0.071 0.000 2.746 278 T HA -0.126 4.224 4.350 -0.000 0.000 0.267 278 T C 2.145 176.894 174.700 0.082 0.000 1.039 278 T CA 1.520 63.654 62.100 0.057 0.000 1.142 278 T CB -0.537 68.348 68.868 0.028 0.000 0.866 278 T HN 0.219 nan 8.240 nan 0.000 0.444 279 V N 0.211 120.185 119.914 0.100 0.000 2.295 279 V HA -0.115 4.005 4.120 -0.000 0.000 0.246 279 V C 2.421 178.642 176.094 0.211 0.000 1.049 279 V CA 1.557 63.929 62.300 0.119 0.000 1.024 279 V CB -0.929 30.917 31.823 0.038 0.000 0.648 279 V HN 0.438 nan 8.190 nan 0.000 0.447 280 Y N 0.517 120.890 120.300 0.122 0.000 2.242 280 Y HA -0.105 4.444 4.550 -0.001 0.000 0.291 280 Y C 2.508 178.502 175.900 0.156 0.000 1.137 280 Y CA 1.167 59.358 58.100 0.152 0.000 1.181 280 Y CB -0.720 37.766 38.460 0.044 0.000 0.989 280 Y HN 0.179 nan 8.280 nan 0.000 0.527 281 A N 0.357 123.296 122.820 0.199 0.000 1.940 281 A HA -0.324 3.996 4.320 -0.000 0.000 0.221 281 A C 2.313 179.907 177.584 0.017 0.000 1.190 281 A CA 2.224 54.299 52.037 0.064 0.000 0.647 281 A CB -1.334 17.679 19.000 0.021 0.000 0.821 281 A HN 0.422 nan 8.150 nan 0.000 0.457 282 A N -2.947 119.848 122.820 -0.040 0.000 2.239 282 A HA 0.245 4.565 4.320 -0.000 0.000 0.209 282 A C 1.522 178.819 177.584 -0.478 0.000 1.171 282 A CA 1.167 53.031 52.037 -0.290 0.000 0.768 282 A CB -0.486 18.250 19.000 -0.440 0.000 0.790 282 A HN 0.683 nan 8.150 nan 0.000 0.478 283 Y N -2.377 117.909 120.300 -0.023 0.000 2.512 283 Y HA 0.436 4.986 4.550 0.001 0.000 0.268 283 Y C 0.980 176.887 175.900 0.013 0.000 1.102 283 Y CA 0.294 58.381 58.100 -0.023 0.000 1.261 283 Y CB 0.350 38.769 38.460 -0.068 0.000 1.250 283 Y HN 0.175 nan 8.280 nan 0.000 0.506 284 L N 0.285 121.615 121.223 0.178 0.000 2.334 284 L HA 0.829 5.169 4.340 -0.000 0.000 0.270 284 L C -2.484 174.410 176.870 0.041 0.000 1.018 284 L CA -2.387 52.526 54.840 0.121 0.000 0.811 284 L CB -0.319 41.831 42.059 0.151 0.000 1.271 284 L HN -0.232 nan 8.230 nan 0.000 0.443 285 P HA 0.343 nan 4.420 nan 0.000 0.268 285 P C 1.096 178.379 177.300 -0.028 0.000 1.208 285 P CA 0.664 63.764 63.100 -0.000 0.000 0.777 285 P CB 0.444 32.149 31.700 0.008 0.000 0.875 286 K N 0.676 121.060 120.400 -0.027 0.000 2.360 286 K HA -0.166 4.154 4.320 -0.000 0.000 0.201 286 K C 1.686 178.258 176.600 -0.046 0.000 1.046 286 K CA 2.228 58.493 56.287 -0.038 0.000 0.945 286 K CB -1.870 30.617 32.500 -0.023 0.000 0.750 286 K HN 0.663 nan 8.250 nan 0.000 0.464 287 N N 0.122 118.802 118.700 -0.033 0.000 2.415 287 N HA 0.048 4.788 4.740 -0.000 0.000 0.174 287 N C 1.469 176.952 175.510 -0.044 0.000 1.048 287 N CA 0.678 53.716 53.050 -0.019 0.000 0.895 287 N CB 0.114 38.606 38.487 0.010 0.000 1.036 287 N HN 0.410 nan 8.380 nan 0.000 0.449 288 T N 0.661 115.175 114.554 -0.068 0.000 2.898 288 T HA 0.294 4.644 4.350 -0.000 0.000 0.301 288 T C -0.842 173.747 174.700 -0.186 0.000 1.049 288 T CA 0.073 62.140 62.100 -0.054 0.000 1.095 288 T CB 0.332 69.194 68.868 -0.010 0.000 0.976 288 T HN 0.501 nan 8.240 nan 0.000 0.539 289 H N 1.615 120.679 119.070 -0.011 0.000 2.946 289 H HA 0.474 5.030 4.556 -0.000 0.000 0.365 289 H C -2.366 172.885 175.328 -0.129 0.000 1.197 289 H CA -1.600 54.408 56.048 -0.068 0.000 1.131 289 H CB 2.347 32.073 29.762 -0.060 0.000 1.849 289 H HN 0.399 nan 8.280 nan 0.000 0.555 290 P HA 0.232 nan 4.420 nan 0.000 0.285 290 P C -0.987 176.232 177.300 -0.134 0.000 1.285 290 P CA -0.625 62.280 63.100 -0.325 0.000 0.854 290 P CB 1.562 32.552 31.700 -1.185 0.000 1.180 291 F N 1.429 121.265 119.950 -0.189 0.000 2.404 291 F HA 0.554 5.080 4.527 -0.001 0.000 0.339 291 F C -1.060 174.699 175.800 -0.068 0.000 1.105 291 F CA -0.456 57.463 58.000 -0.135 0.000 1.087 291 F CB 0.571 39.485 39.000 -0.143 0.000 1.143 291 F HN 0.025 nan 8.300 nan 0.000 0.491 292 L N 7.635 128.385 121.223 -0.789 0.000 2.439 292 L HA 0.338 4.678 4.340 -0.000 0.000 0.270 292 L C -1.733 174.905 176.870 -0.387 0.000 0.972 292 L CA -1.008 53.621 54.840 -0.351 0.000 0.836 292 L CB 1.756 43.805 42.059 -0.017 0.000 1.255 292 L HN 0.596 nan 8.230 nan 0.000 0.404 293 Y N 5.070 125.247 120.300 -0.205 0.000 2.326 293 Y HA 0.760 5.309 4.550 -0.002 0.000 0.331 293 Y C -1.605 174.376 175.900 0.134 0.000 0.962 293 Y CA -1.076 57.025 58.100 0.003 0.000 1.167 293 Y CB 1.138 39.697 38.460 0.165 0.000 1.148 293 Y HN 0.415 nan 8.280 nan 0.000 0.463 294 L N 5.396 126.449 121.223 -0.283 0.000 2.386 294 L HA 0.615 4.955 4.340 -0.000 0.000 0.271 294 L C -0.424 176.238 176.870 -0.347 0.000 0.993 294 L CA -1.122 53.526 54.840 -0.320 0.000 0.819 294 L CB 2.102 44.165 42.059 0.007 0.000 1.294 294 L HN 0.595 nan 8.230 nan 0.000 0.414 295 S N 3.630 119.122 115.700 -0.346 0.000 2.530 295 S HA 0.720 5.190 4.470 -0.000 0.000 0.322 295 S C -0.883 173.672 174.600 -0.076 0.000 1.085 295 S CA -0.467 57.650 58.200 -0.139 0.000 1.096 295 S CB 0.559 63.764 63.200 0.009 0.000 0.988 295 S HN 0.496 nan 8.310 nan 0.000 0.466 296 L N 3.736 124.937 121.223 -0.038 0.000 2.317 296 L HA 0.719 5.059 4.340 -0.000 0.000 0.281 296 L C 0.481 177.338 176.870 -0.021 0.000 1.024 296 L CA -0.242 54.612 54.840 0.024 0.000 0.810 296 L CB 1.670 43.784 42.059 0.092 0.000 1.240 296 L HN 0.766 nan 8.230 nan 0.000 0.427 297 E N 4.564 124.764 120.200 0.000 0.000 2.102 297 E HA 0.564 4.914 4.350 -0.000 0.000 0.263 297 E C -0.672 175.964 176.600 0.060 0.000 0.894 297 E CA -0.534 55.863 56.400 -0.006 0.000 0.746 297 E CB 1.228 30.917 29.700 -0.019 0.000 1.129 297 E HN 0.600 nan 8.360 nan 0.000 0.416 322 I N 1.302 121.791 120.570 -0.135 0.000 3.805 322 I HA 0.802 4.972 4.170 -0.000 0.000 0.337 322 I C 1.847 177.835 176.117 -0.214 0.000 1.539 322 I CA 0.482 61.688 61.300 -0.157 0.000 1.176 322 I CB -0.827 37.072 38.000 -0.169 0.000 1.248 322 I HN 0.953 nan 8.210 nan 0.000 0.437 323 L N -1.446 119.675 121.223 -0.171 0.000 2.633 323 L HA 0.017 4.357 4.340 -0.000 0.000 0.235 323 L C 1.918 178.733 176.870 -0.092 0.000 1.163 323 L CA 2.145 56.896 54.840 -0.149 0.000 0.859 323 L CB -1.744 40.255 42.059 -0.099 0.000 0.973 323 L HN 0.738 nan 8.230 nan 0.000 0.451 324 E N 0.099 120.252 120.200 -0.078 0.000 2.077 324 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 324 E C 2.779 179.368 176.600 -0.019 0.000 0.989 324 E CA 1.725 58.102 56.400 -0.039 0.000 0.800 324 E CB -0.202 29.479 29.700 -0.031 0.000 0.746 324 E HN 0.776 nan 8.360 nan 0.000 0.452 325 R N 0.882 121.362 120.500 -0.034 0.000 2.117 325 R HA -0.125 4.215 4.340 -0.000 0.000 0.243 325 R C 2.398 178.756 176.300 0.096 0.000 1.143 325 R CA 1.774 57.895 56.100 0.034 0.000 0.968 325 R CB -2.009 28.322 30.300 0.050 0.000 0.863 325 R HN 0.261 nan 8.270 nan 0.000 0.444 326 V N -0.575 119.371 119.914 0.054 0.000 2.283 326 V HA -0.091 4.029 4.120 -0.000 0.000 0.243 326 V C 2.739 178.883 176.094 0.083 0.000 1.039 326 V CA 3.291 65.656 62.300 0.109 0.000 1.016 326 V CB -1.492 30.367 31.823 0.060 0.000 0.650 326 V HN 0.658 nan 8.190 nan 0.000 0.449 327 Q N -0.213 119.605 119.800 0.030 0.000 2.045 327 Q HA -0.387 3.953 4.340 -0.000 0.000 0.206 327 Q C 2.303 178.313 176.000 0.017 0.000 0.991 327 Q CA 3.137 58.948 55.803 0.013 0.000 0.851 327 Q CB -0.912 27.827 28.738 0.001 0.000 0.911 327 Q HN 0.956 nan 8.270 nan 0.000 0.418 328 Q N -0.787 119.033 119.800 0.034 0.000 2.045 328 Q HA -0.259 4.081 4.340 -0.000 0.000 0.206 328 Q C 2.056 178.086 176.000 0.050 0.000 0.991 328 Q CA 2.613 58.439 55.803 0.039 0.000 0.851 328 Q CB -0.602 28.167 28.738 0.051 0.000 0.911 328 Q HN 0.888 nan 8.270 nan 0.000 0.418 329 H N -0.517 118.553 119.070 -0.001 0.000 2.353 329 H HA -0.061 4.495 4.556 -0.000 0.000 0.300 329 H C 1.698 177.004 175.328 -0.036 0.000 1.090 329 H CA 2.131 58.176 56.048 -0.005 0.000 1.327 329 H CB -0.147 29.631 29.762 0.027 0.000 1.383 329 H HN 0.401 nan 8.280 nan 0.000 0.508 330 I N 0.057 120.571 120.570 -0.094 0.000 2.133 330 I HA -0.212 3.958 4.170 -0.000 0.000 0.238 330 I C 2.571 178.528 176.117 -0.267 0.000 1.074 330 I CA 1.657 62.847 61.300 -0.182 0.000 1.342 330 I CB -0.379 37.578 38.000 -0.072 0.000 1.053 330 I HN 0.379 nan 8.210 nan 0.000 0.404 331 E N 0.614 120.692 120.200 -0.203 0.000 2.086 331 E HA -0.336 4.014 4.350 -0.000 0.000 0.200 331 E C 2.249 178.727 176.600 -0.203 0.000 1.012 331 E CA 2.080 58.354 56.400 -0.210 0.000 0.812 331 E CB -0.130 29.537 29.700 -0.056 0.000 0.743 331 E HN 0.386 nan 8.360 nan 0.000 0.453 332 S N 0.031 115.636 115.700 -0.158 0.000 2.359 332 S HA -0.222 4.248 4.470 -0.000 0.000 0.223 332 S C 1.877 176.358 174.600 -0.197 0.000 1.039 332 S CA 1.691 59.803 58.200 -0.146 0.000 1.042 332 S CB -0.252 62.878 63.200 -0.117 0.000 0.915 332 S HN 0.205 nan 8.310 nan 0.000 0.439 333 K N 0.841 121.070 120.400 -0.285 0.000 2.097 333 K HA 0.071 4.391 4.320 -0.000 0.000 0.205 333 K C 2.245 178.703 176.600 -0.238 0.000 1.050 333 K CA 0.863 56.997 56.287 -0.255 0.000 0.938 333 K CB -0.692 31.631 32.500 -0.296 0.000 0.718 333 K HN 0.443 nan 8.250 nan 0.000 0.442 334 L N 0.903 121.920 121.223 -0.343 0.000 2.017 334 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 334 L C 1.506 178.168 176.870 -0.346 0.000 1.073 334 L CA 0.803 55.363 54.840 -0.467 0.000 0.745 334 L CB -0.389 41.124 42.059 -0.910 0.000 0.894 334 L HN 0.072 nan 8.230 nan 0.000 0.432 335 L N 0.000 121.068 121.223 -0.258 0.000 2.949 335 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 335 L CA 0.000 54.781 54.840 -0.098 0.000 0.813 335 L CB 0.000 42.043 42.059 -0.027 0.000 0.961 335 L HN 0.000 nan 8.230 nan 0.000 0.502