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 1hr6_1_H DATA FIRST_RESID 23 DATA SEQUENCE IPGTRTSKLP NGLTIATEYI PNTSSATVGI FVDAGSRAEN VKNNGTAHFL DATA SEQUENCE EHLAFKGTQN RPQQGIELEI ENIGSHLNAY TSRENTVYYA KSLQEDIPKA DATA SEQUENCE VDILSDILTK SVLDNSAIER ERDVIIRESE EVDKMYDEVV FDHLHEITYK DATA SEQUENCE DQPLGRTILG PIKNIKSITR TDLKDYITKN YKGDRMVLAG AGAVDHEKLV DATA SEQUENCE QYAQKYFGHV PKSESPVPLG SPRGPLPVFC RGERFIKENT LPTTHIAIAL DATA SEQUENCE EGVSWSAPDY FVALATQAIV GNWDRAIGTG TNSPSPLAVA ASQNGSLANS DATA SEQUENCE YMSFSTSYAD SGLWGMYIVT DSNEHNVRLI VNEILKEWKR IKSGKISDAE DATA SEQUENCE VNRAKAQLKA ALLLSLDGST AIVEDIGRQV VTTGKRLSPE EVFEQVDKIT DATA SEQUENCE KDDIIMWANY RLQNKPVSMV ALGNTSTVPN VSYIEEKLNQ 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 23 I HA 0.000 nan 4.170 nan 0.000 0.288 23 I C 0.000 176.126 176.117 0.014 0.000 1.063 23 I CA 0.000 61.301 61.300 0.002 0.000 1.566 23 I CB 0.000 37.997 38.000 -0.005 0.000 1.214 24 P HA 0.953 nan 4.420 nan 0.000 0.301 24 P C -0.439 176.865 177.300 0.007 0.000 1.361 24 P CA -0.186 62.929 63.100 0.024 0.000 0.994 24 P CB 2.830 34.546 31.700 0.028 0.000 1.234 25 G N -0.535 108.270 108.800 0.007 0.000 2.727 25 G HA2 0.567 4.527 3.960 0.000 0.000 0.289 25 G HA3 0.567 4.527 3.960 0.000 0.000 0.289 25 G C -1.548 173.336 174.900 -0.026 0.000 1.418 25 G CA -0.612 44.480 45.100 -0.013 0.000 0.818 25 G HN 0.478 nan 8.290 nan 0.000 0.486 26 T N 2.023 116.549 114.554 -0.046 0.000 2.743 26 T HA 0.410 4.760 4.350 0.000 0.000 0.292 26 T C 0.126 174.749 174.700 -0.128 0.000 0.972 26 T CA -0.543 61.514 62.100 -0.071 0.000 0.967 26 T CB 0.634 69.465 68.868 -0.061 0.000 0.926 26 T HN 0.356 nan 8.240 nan 0.000 0.459 27 R N 2.688 123.049 120.500 -0.231 0.000 2.390 27 R HA 0.501 4.841 4.340 0.000 0.000 0.291 27 R C -0.209 175.827 176.300 -0.440 0.000 1.070 27 R CA -0.392 55.438 56.100 -0.450 0.000 1.014 27 R CB 0.520 30.299 30.300 -0.869 0.000 1.007 27 R HN 0.465 nan 8.270 nan 0.000 0.466 28 T N 0.770 115.186 114.554 -0.230 0.000 2.876 28 T HA 0.461 4.811 4.350 0.000 0.000 0.289 28 T C -0.573 174.202 174.700 0.126 0.000 1.014 28 T CA -0.520 61.572 62.100 -0.013 0.000 0.986 28 T CB 1.938 70.793 68.868 -0.021 0.000 1.021 28 T HN 0.449 nan 8.240 nan 0.000 0.458 29 S N 1.530 117.341 115.700 0.186 0.000 2.541 29 S HA 0.554 5.024 4.470 0.000 0.000 0.271 29 S C -1.070 173.564 174.600 0.057 0.000 1.133 29 S CA -0.908 57.373 58.200 0.135 0.000 0.876 29 S CB 2.155 65.445 63.200 0.150 0.000 1.105 29 S HN 0.549 nan 8.310 nan 0.000 0.470 30 K N 1.240 121.657 120.400 0.030 0.000 2.203 30 K HA 0.638 4.958 4.320 0.000 0.000 0.251 30 K C -1.305 175.298 176.600 0.004 0.000 0.944 30 K CA -0.720 55.573 56.287 0.010 0.000 0.829 30 K CB 1.227 33.731 32.500 0.007 0.000 1.125 30 K HN 0.337 nan 8.250 nan 0.000 0.430 31 L N 4.247 125.469 121.223 -0.000 0.000 2.375 31 L HA 0.377 4.717 4.340 0.000 0.000 0.268 31 L C -1.477 175.395 176.870 0.004 0.000 1.058 31 L CA -1.855 52.987 54.840 0.002 0.000 0.803 31 L CB 1.012 43.076 42.059 0.007 0.000 1.212 31 L HN 0.577 nan 8.230 nan 0.000 0.451 32 P HA -0.176 nan 4.420 nan 0.000 0.216 32 P C 0.402 177.706 177.300 0.007 0.000 1.150 32 P CA 1.471 64.575 63.100 0.005 0.000 0.843 32 P CB -0.127 31.576 31.700 0.005 0.000 0.787 33 N N -0.977 117.728 118.700 0.009 0.000 2.521 33 N HA 0.061 4.801 4.740 0.000 0.000 0.188 33 N C 1.391 176.904 175.510 0.005 0.000 1.146 33 N CA 1.064 54.119 53.050 0.008 0.000 0.893 33 N CB -0.900 37.593 38.487 0.010 0.000 0.975 33 N HN 0.311 nan 8.380 nan 0.000 0.451 34 G N -0.775 108.026 108.800 0.002 0.000 2.254 34 G HA2 -0.257 3.703 3.960 0.000 0.000 0.225 34 G HA3 -0.257 3.703 3.960 0.000 0.000 0.225 34 G C -0.195 174.699 174.900 -0.009 0.000 1.003 34 G CA 0.007 45.106 45.100 -0.001 0.000 0.622 34 G HN 0.458 nan 8.290 nan 0.000 0.507 35 L N 3.247 124.462 121.223 -0.014 0.000 2.540 35 L HA 0.522 4.862 4.340 0.000 0.000 0.276 35 L C 0.564 177.412 176.870 -0.037 0.000 1.212 35 L CA 0.957 55.775 54.840 -0.037 0.000 0.893 35 L CB 0.458 42.486 42.059 -0.052 0.000 1.138 35 L HN 0.213 nan 8.230 nan 0.000 0.491 36 T N 6.466 120.992 114.554 -0.046 0.000 2.837 36 T HA 0.535 4.885 4.350 0.000 0.000 0.285 36 T C -0.184 174.495 174.700 -0.036 0.000 0.984 36 T CA -0.348 61.732 62.100 -0.032 0.000 1.049 36 T CB 0.976 69.822 68.868 -0.037 0.000 0.947 36 T HN 0.319 nan 8.240 nan 0.000 0.472 37 I N 2.799 123.372 120.570 0.006 0.000 2.382 37 I HA 0.548 4.718 4.170 0.000 0.000 0.285 37 I C 0.129 176.327 176.117 0.135 0.000 1.007 37 I CA -1.171 60.152 61.300 0.039 0.000 1.142 37 I CB 0.432 38.438 38.000 0.009 0.000 1.289 37 I HN 0.679 nan 8.210 nan 0.000 0.453 38 A N 4.534 127.397 122.820 0.071 0.000 2.331 38 A HA 0.862 5.182 4.320 0.000 0.000 0.320 38 A C -0.169 177.458 177.584 0.072 0.000 1.138 38 A CA -0.444 51.619 52.037 0.043 0.000 0.790 38 A CB 1.408 20.374 19.000 -0.056 0.000 1.206 38 A HN 0.613 nan 8.150 nan 0.000 0.470 39 T N 1.087 115.678 114.554 0.062 0.000 2.916 39 T HA 0.526 4.876 4.350 0.000 0.000 0.305 39 T C -1.459 173.262 174.700 0.033 0.000 1.119 39 T CA -0.380 61.780 62.100 0.099 0.000 1.008 39 T CB 1.470 70.523 68.868 0.309 0.000 1.129 39 T HN 0.718 nan 8.240 nan 0.000 0.480 40 E N 2.476 122.713 120.200 0.061 0.000 2.283 40 E HA 0.283 4.633 4.350 0.000 0.000 0.258 40 E C -1.643 175.018 176.600 0.101 0.000 0.893 40 E CA -0.649 55.785 56.400 0.057 0.000 0.798 40 E CB 1.145 30.854 29.700 0.015 0.000 1.242 40 E HN 0.641 nan 8.360 nan 0.000 0.414 41 Y N 5.642 125.950 120.300 0.013 0.000 2.359 41 Y HA 0.246 4.796 4.550 0.000 0.000 0.330 41 Y C -0.678 175.231 175.900 0.015 0.000 1.143 41 Y CA -0.231 57.883 58.100 0.024 0.000 1.318 41 Y CB 0.516 38.991 38.460 0.025 0.000 1.234 41 Y HN 0.373 nan 8.280 nan 0.000 0.522 42 I N 9.031 129.164 120.570 -0.729 0.000 2.382 42 I HA 0.303 4.473 4.170 0.000 0.000 0.285 42 I C -2.419 173.133 176.117 -0.942 0.000 1.007 42 I CA -2.857 58.093 61.300 -0.582 0.000 1.142 42 I CB 1.001 38.824 38.000 -0.294 0.000 1.289 42 I HN 0.540 nan 8.210 nan 0.000 0.453 43 P HA 0.135 nan 4.420 nan 0.000 0.269 43 P C -0.130 177.064 177.300 -0.175 0.000 1.215 43 P CA 0.078 62.986 63.100 -0.320 0.000 0.780 43 P CB 0.259 31.962 31.700 0.004 0.000 0.898 44 N N -1.531 117.139 118.700 -0.049 0.000 2.738 44 N HA -0.125 4.615 4.740 0.000 0.000 0.249 44 N C -0.678 174.804 175.510 -0.046 0.000 1.047 44 N CA 0.586 53.623 53.050 -0.022 0.000 0.707 44 N CB -1.333 37.144 38.487 -0.016 0.000 0.937 44 N HN 0.633 nan 8.380 nan 0.000 0.545 45 T N -4.480 110.040 114.554 -0.056 0.000 2.883 45 T HA 0.610 4.960 4.350 0.000 0.000 0.301 45 T C 0.269 174.969 174.700 0.000 0.000 1.158 45 T CA -0.711 61.362 62.100 -0.044 0.000 1.007 45 T CB 2.240 71.055 68.868 -0.090 0.000 1.186 45 T HN -0.085 nan 8.240 nan 0.000 0.499 46 S N 0.613 116.321 115.700 0.013 0.000 2.819 46 S HA 0.430 4.900 4.470 0.000 0.000 0.249 46 S C 0.313 174.933 174.600 0.034 0.000 1.030 46 S CA -0.344 57.876 58.200 0.032 0.000 1.052 46 S CB 0.052 63.270 63.200 0.030 0.000 1.017 46 S HN 1.054 nan 8.310 nan 0.000 0.576 47 S N 0.692 116.409 115.700 0.028 0.000 2.697 47 S HA 1.003 5.473 4.470 0.000 0.000 0.289 47 S C -0.580 174.043 174.600 0.039 0.000 1.149 47 S CA -0.592 57.630 58.200 0.038 0.000 0.850 47 S CB 1.960 65.185 63.200 0.042 0.000 1.151 47 S HN 0.477 nan 8.310 nan 0.000 0.491 48 A N -0.021 122.833 122.820 0.056 0.000 2.467 48 A HA 0.842 5.162 4.320 0.000 0.000 0.301 48 A C -1.163 176.475 177.584 0.090 0.000 1.126 48 A CA -0.780 51.295 52.037 0.063 0.000 0.632 48 A CB 0.968 20.010 19.000 0.069 0.000 1.331 48 A HN 0.931 nan 8.150 nan 0.000 0.482 49 T N 0.397 115.013 114.554 0.103 0.000 2.921 49 T HA 0.612 4.962 4.350 0.000 0.000 0.297 49 T C -1.324 173.468 174.700 0.154 0.000 1.013 49 T CA -0.314 61.874 62.100 0.146 0.000 0.990 49 T CB 1.433 70.391 68.868 0.150 0.000 1.023 49 T HN 0.974 nan 8.240 nan 0.000 0.447 50 V N 2.016 122.039 119.914 0.180 0.000 2.588 50 V HA 0.921 5.041 4.120 0.000 0.000 0.304 50 V C 0.298 176.531 176.094 0.231 0.000 1.042 50 V CA -0.647 61.758 62.300 0.176 0.000 0.877 50 V CB 1.974 33.873 31.823 0.128 0.000 0.996 50 V HN 1.070 nan 8.190 nan 0.000 0.425 51 G N 3.029 111.990 108.800 0.268 0.000 2.638 51 G HA2 0.681 4.641 3.960 0.000 0.000 0.302 51 G HA3 0.681 4.641 3.960 0.000 0.000 0.302 51 G C -1.886 173.164 174.900 0.250 0.000 1.365 51 G CA -0.642 44.615 45.100 0.262 0.000 0.987 51 G HN 0.565 nan 8.290 nan 0.000 0.495 52 I N 1.307 121.914 120.570 0.063 0.000 2.330 52 I HA 0.682 4.852 4.170 0.000 0.000 0.289 52 I C -1.483 174.610 176.117 -0.040 0.000 1.001 52 I CA -1.815 59.501 61.300 0.027 0.000 1.193 52 I CB 0.378 38.345 38.000 -0.056 0.000 1.345 52 I HN 0.207 nan 8.210 nan 0.000 0.461 53 F N 6.594 126.497 119.950 -0.078 0.000 2.436 53 F HA 0.624 5.151 4.527 0.000 0.000 0.340 53 F C -0.096 175.661 175.800 -0.073 0.000 1.113 53 F CA -0.841 57.121 58.000 -0.063 0.000 1.022 53 F CB 1.633 40.595 39.000 -0.063 0.000 1.128 53 F HN 0.049 nan 8.300 nan 0.000 0.466 54 V N 2.145 122.113 119.914 0.090 0.000 2.487 54 V HA 0.221 4.341 4.120 0.000 0.000 0.298 54 V C -0.558 175.595 176.094 0.098 0.000 1.028 54 V CA -1.023 61.303 62.300 0.043 0.000 0.860 54 V CB 1.822 33.605 31.823 -0.067 0.000 0.991 54 V HN 0.625 nan 8.190 nan 0.000 0.427 55 D N 3.763 124.215 120.400 0.087 0.000 2.346 55 D HA 0.509 5.149 4.640 0.000 0.000 0.267 55 D C 0.288 176.659 176.300 0.118 0.000 1.320 55 D CA 1.102 55.162 54.000 0.099 0.000 0.951 55 D CB 1.056 41.898 40.800 0.070 0.000 1.079 55 D HN 0.740 nan 8.370 nan 0.000 0.509 56 A N 2.828 125.745 122.820 0.162 0.000 1.568 56 A HA 0.673 4.993 4.320 0.000 0.000 0.147 56 A C 1.079 178.822 177.584 0.265 0.000 1.552 56 A CA 0.564 52.732 52.037 0.218 0.000 2.807 56 A CB -0.424 18.783 19.000 0.345 0.000 2.976 56 A HN 1.231 nan 8.150 nan 0.000 1.316 57 G N -0.469 108.531 108.800 0.334 0.000 2.682 57 G HA2 -0.065 3.895 3.960 0.000 0.000 0.256 57 G HA3 -0.065 3.895 3.960 0.000 0.000 0.256 57 G C 1.082 176.140 174.900 0.263 0.000 1.333 57 G CA 1.295 46.552 45.100 0.262 0.000 0.904 57 G HN 2.135 nan 8.290 nan 0.000 0.569 58 S N -0.211 115.586 115.700 0.161 0.000 2.447 58 S HA -0.164 4.306 4.470 0.000 0.000 0.233 58 S C 2.143 176.807 174.600 0.107 0.000 1.006 58 S CA 1.710 59.983 58.200 0.123 0.000 0.957 58 S CB -0.261 62.974 63.200 0.058 0.000 0.773 58 S HN 1.312 nan 8.310 nan 0.000 0.507 59 R N 1.220 121.767 120.500 0.077 0.000 2.328 59 R HA 0.256 4.596 4.340 0.000 0.000 0.207 59 R C 1.817 178.153 176.300 0.060 0.000 1.056 59 R CA 0.949 57.064 56.100 0.026 0.000 1.016 59 R CB -0.521 29.764 30.300 -0.026 0.000 0.872 59 R HN 0.439 nan 8.270 nan 0.000 0.471 60 A N 0.750 123.648 122.820 0.129 0.000 2.238 60 A HA 0.102 4.422 4.320 0.000 0.000 0.210 60 A C 0.025 177.692 177.584 0.138 0.000 1.179 60 A CA -0.157 51.939 52.037 0.099 0.000 0.827 60 A CB 0.027 19.058 19.000 0.051 0.000 0.856 60 A HN 0.486 nan 8.150 nan 0.000 0.488 61 E N 0.353 120.670 120.200 0.195 0.000 2.292 61 E HA 0.410 4.760 4.350 0.000 0.000 0.258 61 E C -0.601 176.053 176.600 0.091 0.000 1.115 61 E CA -0.672 55.836 56.400 0.180 0.000 0.929 61 E CB 0.516 30.320 29.700 0.174 0.000 1.161 61 E HN 0.611 nan 8.360 nan 0.000 0.453 62 N N -2.049 116.697 118.700 0.076 0.000 2.701 62 N HA 0.168 4.908 4.740 0.000 0.000 0.290 62 N C 0.381 175.915 175.510 0.041 0.000 1.338 62 N CA -0.766 52.312 53.050 0.047 0.000 0.799 62 N CB 0.478 38.987 38.487 0.037 0.000 1.491 62 N HN 0.167 nan 8.380 nan 0.000 0.540 63 V N -0.330 119.602 119.914 0.029 0.000 2.317 63 V HA -0.243 3.877 4.120 0.000 0.000 0.251 63 V C 1.811 177.920 176.094 0.025 0.000 1.065 63 V CA 1.725 64.040 62.300 0.024 0.000 1.049 63 V CB -0.707 31.127 31.823 0.018 0.000 0.651 63 V HN 0.646 nan 8.190 nan 0.000 0.450 64 K N -0.360 120.055 120.400 0.025 0.000 2.314 64 K HA 0.044 4.364 4.320 0.000 0.000 0.198 64 K C 1.898 178.513 176.600 0.026 0.000 1.045 64 K CA 0.576 56.876 56.287 0.022 0.000 0.988 64 K CB -0.452 32.058 32.500 0.016 0.000 0.783 64 K HN 0.402 nan 8.250 nan 0.000 0.484 65 N N 1.758 120.482 118.700 0.039 0.000 2.250 65 N HA -0.102 4.638 4.740 0.000 0.000 0.181 65 N C 0.187 175.732 175.510 0.058 0.000 1.017 65 N CA 0.190 53.274 53.050 0.056 0.000 0.866 65 N CB -0.269 38.272 38.487 0.090 0.000 0.985 65 N HN 0.219 nan 8.380 nan 0.000 0.429 66 N N -0.307 118.427 118.700 0.056 0.000 2.034 66 N HA -0.120 4.620 4.740 0.000 0.000 0.293 66 N C 0.594 176.137 175.510 0.056 0.000 1.336 66 N CA 0.884 53.965 53.050 0.052 0.000 0.819 66 N CB -0.091 38.418 38.487 0.037 0.000 1.071 66 N HN 0.497 nan 8.380 nan 0.000 0.495 67 G N 1.879 110.715 108.800 0.061 0.000 2.218 67 G HA2 -0.256 3.704 3.960 0.000 0.000 0.216 67 G HA3 -0.256 3.704 3.960 0.000 0.000 0.216 67 G C 0.944 175.916 174.900 0.120 0.000 0.994 67 G CA 0.338 45.496 45.100 0.097 0.000 0.637 67 G HN 0.589 nan 8.290 nan 0.000 0.505 68 T N 1.358 115.925 114.554 0.022 0.000 2.708 68 T HA 0.125 4.475 4.350 0.000 0.000 0.266 68 T C 2.796 177.371 174.700 -0.208 0.000 1.037 68 T CA 2.598 64.650 62.100 -0.081 0.000 1.146 68 T CB -0.514 68.257 68.868 -0.163 0.000 0.865 68 T HN 1.219 nan 8.240 nan 0.000 0.435 69 A N 1.379 123.956 122.820 -0.406 0.000 1.892 69 A HA -0.262 4.058 4.320 0.000 0.000 0.218 69 A C 2.137 179.724 177.584 0.005 0.000 1.188 69 A CA 2.166 53.976 52.037 -0.378 0.000 0.631 69 A CB -1.124 17.770 19.000 -0.177 0.000 0.822 69 A HN 0.756 nan 8.150 nan 0.000 0.447 70 H N -2.505 116.556 119.070 -0.015 0.000 2.321 70 H HA -0.159 4.397 4.556 0.000 0.000 0.300 70 H C 1.998 177.361 175.328 0.058 0.000 1.087 70 H CA 1.816 57.884 56.048 0.034 0.000 1.319 70 H CB -0.240 29.511 29.762 -0.019 0.000 1.379 70 H HN 0.437 nan 8.280 nan 0.000 0.501 71 F N 1.372 121.204 119.950 -0.197 0.000 2.091 71 F HA -0.224 4.303 4.527 0.000 0.000 0.299 71 F C 2.651 178.392 175.800 -0.100 0.000 1.103 71 F CA 1.211 59.063 58.000 -0.247 0.000 1.228 71 F CB -0.637 38.274 39.000 -0.147 0.000 0.984 71 F HN 0.108 nan 8.300 nan 0.000 0.477 72 L N -0.278 121.066 121.223 0.201 0.000 2.042 72 L HA -0.267 4.073 4.340 0.000 0.000 0.210 72 L C 2.537 179.573 176.870 0.277 0.000 1.076 72 L CA 1.851 56.810 54.840 0.198 0.000 0.749 72 L CB -0.731 41.417 42.059 0.148 0.000 0.893 72 L HN 0.218 nan 8.230 nan 0.000 0.432 73 E N -0.375 119.976 120.200 0.252 0.000 2.049 73 E HA -0.291 4.059 4.350 0.000 0.000 0.198 73 E C 2.090 178.884 176.600 0.325 0.000 1.007 73 E CA 1.749 58.301 56.400 0.253 0.000 0.809 73 E CB -0.136 29.657 29.700 0.155 0.000 0.749 73 E HN 0.606 nan 8.360 nan 0.000 0.450 74 H N -0.598 118.485 119.070 0.023 0.000 2.319 74 H HA -0.137 4.419 4.556 0.000 0.000 0.299 74 H C 2.121 177.561 175.328 0.187 0.000 1.092 74 H CA 1.079 57.151 56.048 0.039 0.000 1.302 74 H CB 0.143 29.787 29.762 -0.197 0.000 1.373 74 H HN 0.198 nan 8.280 nan 0.000 0.497 75 L N 0.653 122.060 121.223 0.306 0.000 2.362 75 L HA -0.031 4.309 4.340 0.000 0.000 0.219 75 L C 2.632 179.610 176.870 0.179 0.000 1.134 75 L CA 0.914 55.895 54.840 0.233 0.000 0.807 75 L CB -1.273 40.910 42.059 0.208 0.000 0.927 75 L HN 0.207 nan 8.230 nan 0.000 0.447 76 A N -1.448 121.488 122.820 0.193 0.000 2.125 76 A HA -0.143 4.177 4.320 0.000 0.000 0.219 76 A C 1.764 179.216 177.584 -0.220 0.000 1.156 76 A CA 1.213 53.243 52.037 -0.012 0.000 0.671 76 A CB -0.673 18.381 19.000 0.091 0.000 0.794 76 A HN 0.368 nan 8.150 nan 0.000 0.459 77 F N -1.020 118.974 119.950 0.073 0.000 2.695 77 F HA 0.207 4.734 4.527 0.000 0.000 0.303 77 F C 1.696 177.506 175.800 0.016 0.000 1.091 77 F CA 0.135 58.152 58.000 0.028 0.000 1.300 77 F CB 0.546 39.545 39.000 -0.002 0.000 1.071 77 F HN -0.053 nan 8.300 nan 0.000 0.578 78 K N 0.542 121.043 120.400 0.167 0.000 2.365 78 K HA 0.370 4.690 4.320 0.000 0.000 0.197 78 K C 0.872 177.509 176.600 0.061 0.000 1.042 78 K CA 0.702 57.056 56.287 0.110 0.000 0.987 78 K CB -0.072 32.495 32.500 0.110 0.000 0.779 78 K HN 0.267 nan 8.250 nan 0.000 0.484 79 G N 0.766 109.586 108.800 0.034 0.000 2.318 79 G HA2 0.063 4.024 3.960 0.000 0.000 0.302 79 G HA3 0.063 4.024 3.960 0.000 0.000 0.302 79 G C -0.708 174.184 174.900 -0.013 0.000 1.633 79 G CA -0.460 44.645 45.100 0.008 0.000 0.965 79 G HN 0.060 nan 8.290 nan 0.000 0.698 80 T N -1.639 112.898 114.554 -0.028 0.000 2.910 80 T HA 0.593 4.943 4.350 0.000 0.000 0.287 80 T C 1.017 175.697 174.700 -0.033 0.000 1.050 80 T CA -0.368 61.708 62.100 -0.040 0.000 1.011 80 T CB 1.910 70.739 68.868 -0.065 0.000 1.195 80 T HN 0.561 nan 8.240 nan 0.000 0.540 81 Q N 0.242 120.019 119.800 -0.038 0.000 2.541 81 Q HA 0.067 4.407 4.340 0.000 0.000 0.215 81 Q C 0.965 176.943 176.000 -0.036 0.000 0.977 81 Q CA 0.657 56.440 55.803 -0.034 0.000 0.934 81 Q CB -0.149 28.566 28.738 -0.038 0.000 0.988 81 Q HN 0.508 nan 8.270 nan 0.000 0.521 82 N N -0.061 118.615 118.700 -0.041 0.000 2.325 82 N HA 0.125 4.865 4.740 0.000 0.000 0.220 82 N C -0.258 175.231 175.510 -0.034 0.000 1.176 82 N CA 0.217 53.244 53.050 -0.039 0.000 0.861 82 N CB 1.011 39.470 38.487 -0.047 0.000 1.230 82 N HN 0.044 nan 8.380 nan 0.000 0.479 83 R N 1.455 121.933 120.500 -0.037 0.000 2.538 83 R HA 0.404 4.744 4.340 0.000 0.000 0.292 83 R C -2.639 173.649 176.300 -0.020 0.000 1.008 83 R CA -1.395 54.687 56.100 -0.030 0.000 0.896 83 R CB 2.762 33.037 30.300 -0.040 0.000 1.187 83 R HN 0.002 nan 8.270 nan 0.000 0.440 84 P HA -0.023 nan 4.420 nan 0.000 0.275 84 P C -0.066 177.239 177.300 0.007 0.000 1.266 84 P CA -0.275 62.824 63.100 -0.001 0.000 0.793 84 P CB 0.977 32.677 31.700 -0.000 0.000 1.074 85 Q N 0.058 119.870 119.800 0.020 0.000 1.985 85 Q HA -0.253 4.087 4.340 0.000 0.000 0.207 85 Q C 2.121 178.139 176.000 0.030 0.000 0.996 85 Q CA 1.771 57.596 55.803 0.037 0.000 0.851 85 Q CB -0.439 28.326 28.738 0.046 0.000 0.921 85 Q HN 0.412 nan 8.270 nan 0.000 0.418 86 Q N -0.663 119.148 119.800 0.019 0.000 2.443 86 Q HA -0.129 4.211 4.340 0.000 0.000 0.213 86 Q C 1.612 177.615 176.000 0.004 0.000 0.982 86 Q CA 1.242 57.051 55.803 0.011 0.000 0.894 86 Q CB -0.118 28.623 28.738 0.006 0.000 0.947 86 Q HN 0.566 nan 8.270 nan 0.000 0.480 87 G N 0.329 109.130 108.800 0.002 0.000 2.453 87 G HA2 -0.102 3.858 3.960 0.000 0.000 0.215 87 G HA3 -0.102 3.858 3.960 0.000 0.000 0.215 87 G C 1.412 176.306 174.900 -0.010 0.000 1.147 87 G CA 0.144 45.240 45.100 -0.007 0.000 0.802 87 G HN 0.296 nan 8.290 nan 0.000 0.535 88 I N 0.566 121.135 120.570 -0.002 0.000 2.193 88 I HA -0.091 4.079 4.170 0.000 0.000 0.240 88 I C 2.702 178.825 176.117 0.010 0.000 1.084 88 I CA 1.079 62.379 61.300 -0.001 0.000 1.365 88 I CB -0.345 37.665 38.000 0.017 0.000 1.064 88 I HN 0.205 nan 8.210 nan 0.000 0.410 89 E N 0.990 121.206 120.200 0.026 0.000 2.026 89 E HA -0.278 4.072 4.350 0.000 0.000 0.206 89 E C 2.247 178.842 176.600 -0.009 0.000 1.028 89 E CA 1.404 57.814 56.400 0.016 0.000 0.845 89 E CB -0.381 29.327 29.700 0.014 0.000 0.772 89 E HN 0.329 nan 8.360 nan 0.000 0.462 90 L N 1.392 122.608 121.223 -0.011 0.000 2.129 90 L HA -0.228 4.112 4.340 0.000 0.000 0.212 90 L C 2.173 179.027 176.870 -0.026 0.000 1.087 90 L CA 1.818 56.646 54.840 -0.019 0.000 0.757 90 L CB -0.520 41.530 42.059 -0.014 0.000 0.896 90 L HN 0.254 nan 8.230 nan 0.000 0.434 91 E N -0.539 119.645 120.200 -0.027 0.000 2.072 91 E HA -0.194 4.156 4.350 0.000 0.000 0.190 91 E C 2.255 178.827 176.600 -0.046 0.000 0.982 91 E CA 0.719 57.098 56.400 -0.035 0.000 0.803 91 E CB 0.197 29.875 29.700 -0.037 0.000 0.755 91 E HN 0.395 nan 8.360 nan 0.000 0.453 92 I N 1.549 122.090 120.570 -0.047 0.000 2.202 92 I HA -0.215 3.955 4.170 0.000 0.000 0.242 92 I C 2.128 178.186 176.117 -0.098 0.000 1.091 92 I CA 1.409 62.668 61.300 -0.068 0.000 1.368 92 I CB -1.041 36.926 38.000 -0.053 0.000 1.058 92 I HN 0.202 nan 8.210 nan 0.000 0.410 93 E N 0.655 120.804 120.200 -0.084 0.000 2.204 93 E HA -0.184 4.166 4.350 0.000 0.000 0.194 93 E C 1.678 178.235 176.600 -0.071 0.000 0.989 93 E CA 0.668 57.013 56.400 -0.092 0.000 0.824 93 E CB -0.109 29.553 29.700 -0.063 0.000 0.756 93 E HN 0.501 nan 8.360 nan 0.000 0.477 94 N N 1.021 119.689 118.700 -0.054 0.000 2.396 94 N HA -0.079 4.661 4.740 0.000 0.000 0.180 94 N C 1.881 177.365 175.510 -0.043 0.000 1.028 94 N CA 0.782 53.807 53.050 -0.041 0.000 0.893 94 N CB 0.086 38.555 38.487 -0.031 0.000 0.967 94 N HN 0.387 nan 8.380 nan 0.000 0.440 95 I N -4.223 116.314 120.570 -0.055 0.000 3.928 95 I HA 0.406 4.576 4.170 0.000 0.000 0.335 95 I C 0.782 176.863 176.117 -0.062 0.000 1.325 95 I CA -0.112 61.159 61.300 -0.049 0.000 1.107 95 I CB -0.012 37.961 38.000 -0.045 0.000 1.014 95 I HN -0.097 nan 8.210 nan 0.000 0.400 96 G N 1.786 110.529 108.800 -0.094 0.000 2.246 96 G HA2 -0.245 3.715 3.960 0.000 0.000 0.273 96 G HA3 -0.245 3.715 3.960 0.000 0.000 0.273 96 G C 0.066 174.842 174.900 -0.206 0.000 1.055 96 G CA 0.466 45.486 45.100 -0.133 0.000 0.851 96 G HN 0.507 nan 8.290 nan 0.000 0.500 97 S N -0.479 115.079 115.700 -0.236 0.000 2.719 97 S HA 0.852 5.322 4.470 0.000 0.000 0.285 97 S C -0.086 174.232 174.600 -0.471 0.000 1.137 97 S CA -0.697 57.380 58.200 -0.206 0.000 1.012 97 S CB 1.078 64.228 63.200 -0.084 0.000 1.134 97 S HN 0.446 nan 8.310 nan 0.000 0.544 98 H N -0.164 118.906 119.070 0.000 0.000 2.894 98 H HA 0.490 5.046 4.556 0.000 0.000 0.367 98 H C -1.576 173.725 175.328 -0.044 0.000 1.144 98 H CA -0.594 55.445 56.048 -0.016 0.000 1.180 98 H CB 1.613 31.372 29.762 -0.006 0.000 1.758 98 H HN 0.202 nan 8.280 nan 0.000 0.541 99 L N 3.217 124.479 121.223 0.065 0.000 2.356 99 L HA 0.403 4.743 4.340 0.000 0.000 0.277 99 L C -0.558 176.303 176.870 -0.015 0.000 0.996 99 L CA -0.316 54.551 54.840 0.045 0.000 0.822 99 L CB 1.076 43.260 42.059 0.207 0.000 1.256 99 L HN 0.601 nan 8.230 nan 0.000 0.413 100 N N 2.646 121.179 118.700 -0.278 0.000 2.610 100 N HA 0.904 5.644 4.740 0.000 0.000 0.264 100 N C -1.610 173.758 175.510 -0.237 0.000 1.348 100 N CA -0.570 52.289 53.050 -0.317 0.000 0.819 100 N CB 2.419 40.580 38.487 -0.542 0.000 1.521 100 N HN 0.617 nan 8.380 nan 0.000 0.497 101 A N 0.303 123.113 122.820 -0.016 0.000 2.612 101 A HA 0.754 5.074 4.320 0.000 0.000 0.293 101 A C -2.161 175.435 177.584 0.021 0.000 1.075 101 A CA -0.611 51.333 52.037 -0.155 0.000 0.680 101 A CB 1.334 20.017 19.000 -0.529 0.000 1.279 101 A HN 0.706 nan 8.150 nan 0.000 0.411 102 Y N -2.256 117.964 120.300 -0.133 0.000 2.624 102 Y HA 0.812 5.362 4.550 0.000 0.000 0.334 102 Y C -0.728 175.152 175.900 -0.033 0.000 1.155 102 Y CA -0.890 57.188 58.100 -0.036 0.000 1.046 102 Y CB 1.031 39.502 38.460 0.018 0.000 1.316 102 Y HN 0.544 nan 8.280 nan 0.000 0.457 103 T N 2.464 117.163 114.554 0.242 0.000 2.841 103 T HA 0.621 4.971 4.350 0.000 0.000 0.285 103 T C -0.615 174.223 174.700 0.229 0.000 0.991 103 T CA -0.692 61.517 62.100 0.182 0.000 0.966 103 T CB 1.143 70.120 68.868 0.181 0.000 0.962 103 T HN 0.902 nan 8.240 nan 0.000 0.438 104 S N 2.671 118.513 115.700 0.238 0.000 2.739 104 S HA 0.517 4.987 4.470 0.000 0.000 0.306 104 S C 1.109 175.812 174.600 0.172 0.000 1.115 104 S CA -1.147 57.184 58.200 0.219 0.000 0.985 104 S CB 1.651 65.026 63.200 0.292 0.000 1.133 104 S HN 0.621 nan 8.310 nan 0.000 0.541 105 R N 0.390 120.982 120.500 0.153 0.000 2.152 105 R HA -0.045 4.295 4.340 0.000 0.000 0.232 105 R C 1.702 178.074 176.300 0.120 0.000 1.117 105 R CA 1.684 57.837 56.100 0.087 0.000 0.981 105 R CB -0.202 30.095 30.300 -0.006 0.000 0.870 105 R HN 0.743 nan 8.270 nan 0.000 0.451 106 E N -0.473 119.856 120.200 0.214 0.000 2.251 106 E HA 0.034 4.384 4.350 0.000 0.000 0.194 106 E C -0.140 176.582 176.600 0.204 0.000 0.964 106 E CA 0.373 56.906 56.400 0.221 0.000 0.868 106 E CB 0.371 30.272 29.700 0.334 0.000 0.828 106 E HN 0.333 nan 8.360 nan 0.000 0.481 107 N N -0.834 117.993 118.700 0.212 0.000 2.697 107 N HA 0.322 5.062 4.740 0.000 0.000 0.272 107 N C -1.341 174.249 175.510 0.133 0.000 1.381 107 N CA -0.588 52.568 53.050 0.177 0.000 0.797 107 N CB 2.066 40.662 38.487 0.181 0.000 1.523 107 N HN -0.258 nan 8.380 nan 0.000 0.518 108 T N 0.409 115.015 114.554 0.086 0.000 2.848 108 T HA 0.664 5.014 4.350 0.000 0.000 0.285 108 T C -1.204 173.412 174.700 -0.140 0.000 0.995 108 T CA -0.512 61.608 62.100 0.032 0.000 0.970 108 T CB 1.145 70.146 68.868 0.223 0.000 0.976 108 T HN 0.194 nan 8.240 nan 0.000 0.441 109 V N 3.699 123.342 119.914 -0.452 0.000 2.733 109 V HA 0.529 4.649 4.120 0.000 0.000 0.306 109 V C -1.652 174.100 176.094 -0.571 0.000 1.084 109 V CA -0.989 60.904 62.300 -0.678 0.000 0.905 109 V CB 1.621 32.642 31.823 -1.336 0.000 1.010 109 V HN 0.835 nan 8.190 nan 0.000 0.424 110 Y N 4.737 124.845 120.300 -0.320 0.000 2.425 110 Y HA 0.807 5.357 4.550 0.000 0.000 0.344 110 Y C -0.328 175.552 175.900 -0.033 0.000 0.969 110 Y CA -1.006 57.011 58.100 -0.139 0.000 1.052 110 Y CB 2.045 40.423 38.460 -0.136 0.000 1.215 110 Y HN 0.755 nan 8.280 nan 0.000 0.451 111 Y N -0.078 120.231 120.300 0.015 0.000 2.625 111 Y HA 0.977 5.527 4.550 0.000 0.000 0.338 111 Y C -1.497 174.459 175.900 0.094 0.000 1.123 111 Y CA -2.029 56.091 58.100 0.034 0.000 1.046 111 Y CB 1.094 39.556 38.460 0.002 0.000 1.299 111 Y HN 0.697 nan 8.280 nan 0.000 0.464 112 A N 1.909 124.831 122.820 0.170 0.000 2.454 112 A HA 0.843 5.163 4.320 0.000 0.000 0.302 112 A C -1.548 176.150 177.584 0.191 0.000 1.079 112 A CA -1.258 50.836 52.037 0.095 0.000 0.731 112 A CB 1.797 20.831 19.000 0.056 0.000 1.299 112 A HN 0.707 nan 8.150 nan 0.000 0.413 113 K N 0.896 121.404 120.400 0.179 0.000 2.345 113 K HA 0.725 5.045 4.320 0.000 0.000 0.255 113 K C -0.888 175.802 176.600 0.151 0.000 0.934 113 K CA -0.326 56.079 56.287 0.196 0.000 0.801 113 K CB 2.060 34.705 32.500 0.242 0.000 1.137 113 K HN 0.964 nan 8.250 nan 0.000 0.424 114 S N 1.335 117.098 115.700 0.106 0.000 2.615 114 S HA 0.420 4.890 4.470 0.000 0.000 0.268 114 S C -1.019 173.609 174.600 0.048 0.000 1.146 114 S CA -1.095 57.140 58.200 0.059 0.000 0.818 114 S CB 0.420 63.631 63.200 0.018 0.000 1.111 114 S HN 0.269 nan 8.310 nan 0.000 0.465 115 L N 2.539 123.780 121.223 0.030 0.000 2.483 115 L HA 0.193 4.533 4.340 0.000 0.000 0.275 115 L C 2.442 179.327 176.870 0.025 0.000 1.220 115 L CA 0.287 55.143 54.840 0.028 0.000 0.833 115 L CB 0.019 42.088 42.059 0.018 0.000 1.102 115 L HN 0.970 nan 8.230 nan 0.000 0.490 116 Q N 0.662 120.482 119.800 0.034 0.000 2.197 116 Q HA -0.271 4.069 4.340 0.000 0.000 0.207 116 Q C 1.077 177.091 176.000 0.022 0.000 0.984 116 Q CA 2.069 57.896 55.803 0.039 0.000 0.869 116 Q CB -0.275 28.498 28.738 0.058 0.000 0.906 116 Q HN 0.767 nan 8.270 nan 0.000 0.426 117 E N 1.629 121.838 120.200 0.016 0.000 2.153 117 E HA -0.146 4.204 4.350 0.000 0.000 0.194 117 E C 0.946 177.533 176.600 -0.022 0.000 0.988 117 E CA 1.427 57.830 56.400 0.005 0.000 0.811 117 E CB 0.020 29.725 29.700 0.008 0.000 0.746 117 E HN 0.505 nan 8.360 nan 0.000 0.466 118 D N 0.147 120.530 120.400 -0.028 0.000 2.325 118 D HA 0.014 4.654 4.640 0.000 0.000 0.225 118 D C 1.284 177.535 176.300 -0.081 0.000 1.096 118 D CA 0.032 53.999 54.000 -0.054 0.000 0.844 118 D CB 0.195 40.970 40.800 -0.042 0.000 0.925 118 D HN 0.111 nan 8.370 nan 0.000 0.513 119 I N 2.228 122.751 120.570 -0.078 0.000 2.151 119 I HA -0.192 3.978 4.170 0.000 0.000 0.243 119 I C -0.340 175.658 176.117 -0.199 0.000 1.080 119 I CA 1.352 62.598 61.300 -0.090 0.000 1.339 119 I CB -2.505 35.463 38.000 -0.054 0.000 1.039 119 I HN 0.059 nan 8.210 nan 0.000 0.409 120 P HA -0.217 nan 4.420 nan 0.000 0.214 120 P C 1.675 178.762 177.300 -0.355 0.000 1.163 120 P CA 1.740 64.500 63.100 -0.567 0.000 0.883 120 P CB -0.083 31.130 31.700 -0.812 0.000 0.788 121 K N 0.699 120.952 120.400 -0.245 0.000 2.160 121 K HA -0.149 4.171 4.320 0.000 0.000 0.206 121 K C 2.102 178.570 176.600 -0.219 0.000 1.047 121 K CA 1.793 57.954 56.287 -0.211 0.000 0.930 121 K CB -1.265 31.159 32.500 -0.126 0.000 0.720 121 K HN 0.035 nan 8.250 nan 0.000 0.450 122 A N -0.019 122.701 122.820 -0.166 0.000 1.858 122 A HA -0.111 4.209 4.320 0.000 0.000 0.216 122 A C 2.321 179.838 177.584 -0.111 0.000 1.190 122 A CA 1.932 53.906 52.037 -0.104 0.000 0.617 122 A CB -0.871 18.103 19.000 -0.043 0.000 0.827 122 A HN 0.118 nan 8.150 nan 0.000 0.443 123 V N 0.904 120.744 119.914 -0.123 0.000 2.332 123 V HA -0.271 3.849 4.120 0.000 0.000 0.248 123 V C 2.414 178.364 176.094 -0.239 0.000 1.055 123 V CA 2.446 64.735 62.300 -0.020 0.000 1.038 123 V CB -0.944 30.940 31.823 0.101 0.000 0.651 123 V HN 0.716 nan 8.190 nan 0.000 0.450 124 D N 0.557 120.532 120.400 -0.708 0.000 2.103 124 D HA -0.200 4.440 4.640 0.000 0.000 0.190 124 D C 1.985 178.020 176.300 -0.441 0.000 0.997 124 D CA 1.936 55.322 54.000 -1.023 0.000 0.833 124 D CB -0.289 39.879 40.800 -1.054 0.000 0.961 124 D HN 0.410 nan 8.370 nan 0.000 0.447 125 I N 0.025 120.416 120.570 -0.299 0.000 2.208 125 I HA -0.260 3.910 4.170 0.000 0.000 0.245 125 I C 2.592 178.600 176.117 -0.181 0.000 1.097 125 I CA 0.597 61.778 61.300 -0.198 0.000 1.363 125 I CB -0.238 37.676 38.000 -0.143 0.000 1.051 125 I HN 0.136 nan 8.210 nan 0.000 0.413 126 L N 0.401 121.550 121.223 -0.124 0.000 2.017 126 L HA -0.240 4.100 4.340 0.000 0.000 0.208 126 L C 2.897 179.688 176.870 -0.132 0.000 1.073 126 L CA 1.948 56.756 54.840 -0.053 0.000 0.745 126 L CB -0.672 41.466 42.059 0.132 0.000 0.894 126 L HN 0.387 nan 8.230 nan 0.000 0.432 127 S N -0.892 114.626 115.700 -0.304 0.000 2.356 127 S HA -0.266 4.204 4.470 0.000 0.000 0.223 127 S C 1.728 176.112 174.600 -0.360 0.000 1.032 127 S CA 1.441 59.188 58.200 -0.754 0.000 1.005 127 S CB -0.594 61.930 63.200 -1.126 0.000 0.867 127 S HN 0.399 nan 8.310 nan 0.000 0.449 128 D N 1.589 121.829 120.400 -0.267 0.000 2.133 128 D HA -0.076 4.564 4.640 0.000 0.000 0.195 128 D C 1.731 177.926 176.300 -0.176 0.000 0.997 128 D CA 1.467 55.356 54.000 -0.184 0.000 0.840 128 D CB -0.421 40.282 40.800 -0.161 0.000 0.947 128 D HN 0.553 nan 8.370 nan 0.000 0.452 129 I N -0.363 120.071 120.570 -0.227 0.000 2.353 129 I HA -0.173 3.997 4.170 0.000 0.000 0.248 129 I C 2.224 178.157 176.117 -0.307 0.000 1.119 129 I CA 0.338 61.475 61.300 -0.272 0.000 1.417 129 I CB -0.065 37.713 38.000 -0.371 0.000 1.078 129 I HN 0.112 nan 8.210 nan 0.000 0.421 130 L N 0.477 121.486 121.223 -0.356 0.000 2.109 130 L HA -0.132 4.208 4.340 0.000 0.000 0.207 130 L C 2.412 179.291 176.870 0.014 0.000 1.086 130 L CA 2.259 56.903 54.840 -0.326 0.000 0.760 130 L CB -0.478 41.363 42.059 -0.364 0.000 0.910 130 L HN 0.359 nan 8.230 nan 0.000 0.437 131 T N -5.388 109.169 114.554 0.004 0.000 2.969 131 T HA 0.124 4.474 4.350 0.000 0.000 0.250 131 T C 1.171 175.909 174.700 0.062 0.000 1.021 131 T CA -0.081 62.090 62.100 0.118 0.000 1.003 131 T CB -0.047 68.945 68.868 0.207 0.000 1.040 131 T HN 0.202 nan 8.240 nan 0.000 0.492 132 K N 2.843 123.237 120.400 -0.010 0.000 2.861 132 K HA 0.298 4.618 4.320 0.000 0.000 0.210 132 K C -0.282 176.295 176.600 -0.038 0.000 1.112 132 K CA -0.288 55.981 56.287 -0.030 0.000 1.076 132 K CB 0.844 33.304 32.500 -0.067 0.000 0.853 132 K HN 0.413 nan 8.250 nan 0.000 0.463 133 S N -0.380 115.303 115.700 -0.028 0.000 2.528 133 S HA 0.077 4.547 4.470 0.000 0.000 0.277 133 S C 1.584 176.177 174.600 -0.012 0.000 1.297 133 S CA -0.820 57.364 58.200 -0.026 0.000 1.052 133 S CB 1.646 64.837 63.200 -0.015 0.000 0.917 133 S HN -0.044 nan 8.310 nan 0.000 0.492 134 V N 3.444 123.353 119.914 -0.010 0.000 2.282 134 V HA -0.184 3.936 4.120 0.000 0.000 0.249 134 V C 1.423 177.517 176.094 0.000 0.000 1.057 134 V CA 1.660 63.957 62.300 -0.005 0.000 1.032 134 V CB -1.354 30.469 31.823 -0.001 0.000 0.645 134 V HN 0.968 nan 8.190 nan 0.000 0.447 135 L N 0.308 121.538 121.223 0.012 0.000 3.608 135 L HA -0.204 4.136 4.340 0.000 0.000 0.422 135 L C 0.200 177.073 176.870 0.006 0.000 1.260 135 L CA 0.095 54.942 54.840 0.012 0.000 0.889 135 L CB -1.775 40.280 42.059 -0.007 0.000 1.821 135 L HN 0.479 nan 8.230 nan 0.000 0.884 136 D N 0.174 120.583 120.400 0.016 0.000 2.488 136 D HA 0.013 4.653 4.640 0.000 0.000 0.238 136 D C 1.309 177.616 176.300 0.013 0.000 1.138 136 D CA 0.603 54.611 54.000 0.012 0.000 0.873 136 D CB 0.553 41.364 40.800 0.019 0.000 1.183 136 D HN 0.279 nan 8.370 nan 0.000 0.458 137 N N 1.521 120.222 118.700 0.002 0.000 2.223 137 N HA -0.208 4.532 4.740 0.000 0.000 0.185 137 N C 1.560 177.078 175.510 0.013 0.000 1.016 137 N CA 0.721 53.769 53.050 -0.003 0.000 0.863 137 N CB 0.037 38.519 38.487 -0.009 0.000 0.983 137 N HN 0.352 nan 8.380 nan 0.000 0.429 138 S N 0.849 116.560 115.700 0.019 0.000 2.345 138 S HA -0.090 4.380 4.470 0.000 0.000 0.220 138 S C 2.087 176.714 174.600 0.044 0.000 1.031 138 S CA 1.162 59.378 58.200 0.027 0.000 0.996 138 S CB -0.291 62.923 63.200 0.022 0.000 0.882 138 S HN 0.369 nan 8.310 nan 0.000 0.445 139 A N 1.882 124.733 122.820 0.051 0.000 1.865 139 A HA -0.050 4.270 4.320 0.000 0.000 0.217 139 A C 2.166 179.821 177.584 0.119 0.000 1.191 139 A CA 1.780 53.864 52.037 0.077 0.000 0.623 139 A CB -1.057 17.989 19.000 0.077 0.000 0.826 139 A HN 0.655 nan 8.150 nan 0.000 0.444 140 I N -0.358 120.274 120.570 0.104 0.000 2.399 140 I HA -0.251 3.919 4.170 0.000 0.000 0.254 140 I C 2.304 178.520 176.117 0.164 0.000 1.146 140 I CA 1.315 62.692 61.300 0.128 0.000 1.412 140 I CB -0.358 37.624 38.000 -0.029 0.000 1.076 140 I HN 0.352 nan 8.210 nan 0.000 0.432 141 E N 0.658 120.920 120.200 0.102 0.000 2.060 141 E HA -0.056 4.294 4.350 0.000 0.000 0.189 141 E C 2.246 178.907 176.600 0.101 0.000 0.974 141 E CA 0.696 57.153 56.400 0.094 0.000 0.808 141 E CB -0.210 29.521 29.700 0.051 0.000 0.768 141 E HN 0.450 nan 8.360 nan 0.000 0.453 142 R N 0.806 121.357 120.500 0.084 0.000 2.152 142 R HA -0.122 4.218 4.340 0.000 0.000 0.232 142 R C 2.085 178.422 176.300 0.062 0.000 1.117 142 R CA 1.063 57.201 56.100 0.063 0.000 0.981 142 R CB -0.029 30.302 30.300 0.051 0.000 0.870 142 R HN 0.018 nan 8.270 nan 0.000 0.451 143 E N 0.742 120.999 120.200 0.096 0.000 2.208 143 E HA -0.088 4.262 4.350 0.000 0.000 0.193 143 E C 1.659 178.208 176.600 -0.085 0.000 0.988 143 E CA 0.942 57.354 56.400 0.020 0.000 0.828 143 E CB 0.126 29.867 29.700 0.069 0.000 0.763 143 E HN 0.199 nan 8.360 nan 0.000 0.478 144 R N 0.540 121.096 120.500 0.093 0.000 2.117 144 R HA -0.171 4.169 4.340 0.000 0.000 0.243 144 R C 1.994 178.286 176.300 -0.014 0.000 1.143 144 R CA 1.558 57.712 56.100 0.089 0.000 0.968 144 R CB -0.473 29.934 30.300 0.178 0.000 0.863 144 R HN 0.271 nan 8.270 nan 0.000 0.444 145 D N 0.592 120.992 120.400 0.001 0.000 2.123 145 D HA -0.087 4.553 4.640 0.000 0.000 0.200 145 D C 1.893 178.176 176.300 -0.028 0.000 0.976 145 D CA 0.889 54.885 54.000 -0.006 0.000 0.831 145 D CB 0.276 41.081 40.800 0.009 0.000 0.974 145 D HN 0.014 nan 8.370 nan 0.000 0.469 146 V N 1.754 121.643 119.914 -0.042 0.000 2.343 146 V HA -0.230 3.890 4.120 0.000 0.000 0.247 146 V C 2.582 178.641 176.094 -0.060 0.000 1.051 146 V CA 0.938 63.220 62.300 -0.030 0.000 1.036 146 V CB -0.354 31.470 31.823 0.002 0.000 0.654 146 V HN 0.279 nan 8.190 nan 0.000 0.451 147 I N -0.237 120.223 120.570 -0.183 0.000 2.315 147 I HA -0.161 4.009 4.170 0.000 0.000 0.248 147 I C 2.427 178.498 176.117 -0.077 0.000 1.117 147 I CA 1.468 62.644 61.300 -0.208 0.000 1.404 147 I CB -1.038 36.715 38.000 -0.413 0.000 1.071 147 I HN 0.237 nan 8.210 nan 0.000 0.419 148 I N 0.754 121.289 120.570 -0.057 0.000 2.179 148 I HA -0.246 3.924 4.170 0.000 0.000 0.242 148 I C 2.705 178.815 176.117 -0.011 0.000 1.088 148 I CA 1.247 62.535 61.300 -0.020 0.000 1.357 148 I CB -1.284 36.713 38.000 -0.006 0.000 1.051 148 I HN 0.175 nan 8.210 nan 0.000 0.409 149 R N 0.994 121.488 120.500 -0.010 0.000 2.083 149 R HA -0.207 4.133 4.340 0.000 0.000 0.237 149 R C 2.289 178.588 176.300 -0.000 0.000 1.137 149 R CA 1.717 57.815 56.100 -0.003 0.000 0.951 149 R CB -0.509 29.791 30.300 -0.001 0.000 0.851 149 R HN 0.413 nan 8.270 nan 0.000 0.434 150 E N -0.753 119.452 120.200 0.008 0.000 2.085 150 E HA -0.220 4.130 4.350 0.000 0.000 0.194 150 E C 1.833 178.430 176.600 -0.005 0.000 0.994 150 E CA 1.542 57.953 56.400 0.019 0.000 0.801 150 E CB -0.152 29.592 29.700 0.074 0.000 0.743 150 E HN 0.272 nan 8.360 nan 0.000 0.453 151 S N 0.075 115.768 115.700 -0.011 0.000 2.368 151 S HA -0.195 4.275 4.470 0.000 0.000 0.225 151 S C 1.704 176.300 174.600 -0.007 0.000 1.030 151 S CA 1.565 59.756 58.200 -0.015 0.000 0.999 151 S CB -0.191 63.003 63.200 -0.010 0.000 0.844 151 S HN 0.304 nan 8.310 nan 0.000 0.459 152 E N 0.145 120.344 120.200 -0.003 0.000 2.204 152 E HA -0.101 4.249 4.350 0.000 0.000 0.194 152 E C 2.126 178.720 176.600 -0.010 0.000 0.989 152 E CA 1.012 57.412 56.400 0.000 0.000 0.824 152 E CB 0.004 29.706 29.700 0.002 0.000 0.756 152 E HN 0.458 nan 8.360 nan 0.000 0.477 153 E N 0.169 120.359 120.200 -0.018 0.000 2.107 153 E HA -0.094 4.256 4.350 0.000 0.000 0.191 153 E C 2.219 178.790 176.600 -0.048 0.000 0.982 153 E CA 0.560 56.941 56.400 -0.033 0.000 0.809 153 E CB -0.123 29.561 29.700 -0.028 0.000 0.756 153 E HN 0.131 nan 8.360 nan 0.000 0.459 154 V N 2.194 122.086 119.914 -0.037 0.000 2.515 154 V HA -0.183 3.937 4.120 0.000 0.000 0.250 154 V C 1.570 177.643 176.094 -0.036 0.000 1.058 154 V CA 1.538 63.813 62.300 -0.042 0.000 1.064 154 V CB -0.408 31.396 31.823 -0.032 0.000 0.675 154 V HN 0.122 nan 8.190 nan 0.000 0.461 155 D N 0.318 120.710 120.400 -0.013 0.000 2.309 155 D HA -0.127 4.513 4.640 0.000 0.000 0.212 155 D C 1.938 178.233 176.300 -0.007 0.000 0.968 155 D CA 0.976 54.989 54.000 0.021 0.000 0.882 155 D CB -0.036 40.787 40.800 0.039 0.000 0.918 155 D HN 0.475 nan 8.370 nan 0.000 0.503 156 K N -0.433 119.902 120.400 -0.108 0.000 2.404 156 K HA 0.200 4.520 4.320 0.000 0.000 0.194 156 K C 0.583 176.853 176.600 -0.550 0.000 1.023 156 K CA 0.056 56.180 56.287 -0.271 0.000 1.094 156 K CB 0.489 32.886 32.500 -0.170 0.000 0.841 156 K HN 0.052 nan 8.250 nan 0.000 0.523 157 M N 1.500 120.890 119.600 -0.349 0.000 2.385 157 M HA 0.185 4.665 4.480 0.000 0.000 0.346 157 M C -0.389 175.773 176.300 -0.230 0.000 1.180 157 M CA -0.516 54.599 55.300 -0.310 0.000 1.154 157 M CB 0.449 32.963 32.600 -0.143 0.000 1.251 157 M HN -0.019 nan 8.290 nan 0.000 0.430 158 Y N 0.897 121.096 120.300 -0.170 0.000 2.241 158 Y HA -0.302 4.248 4.550 0.000 0.000 0.286 158 Y C 2.231 177.986 175.900 -0.241 0.000 1.166 158 Y CA 1.593 59.499 58.100 -0.322 0.000 1.203 158 Y CB -0.955 37.025 38.460 -0.800 0.000 0.977 158 Y HN 0.639 nan 8.280 nan 0.000 0.529 159 D N 0.041 120.442 120.400 0.001 0.000 2.097 159 D HA -0.174 4.466 4.640 0.000 0.000 0.195 159 D C 1.552 177.834 176.300 -0.030 0.000 0.989 159 D CA 1.440 55.392 54.000 -0.079 0.000 0.827 159 D CB -0.529 40.214 40.800 -0.095 0.000 0.966 159 D HN 0.309 nan 8.370 nan 0.000 0.456 160 E N 0.705 120.923 120.200 0.031 0.000 2.058 160 E HA -0.107 4.243 4.350 0.000 0.000 0.194 160 E C 2.608 179.262 176.600 0.089 0.000 0.997 160 E CA 0.668 57.114 56.400 0.077 0.000 0.801 160 E CB -0.414 29.294 29.700 0.015 0.000 0.746 160 E HN 0.271 nan 8.360 nan 0.000 0.450 161 V N 1.341 121.287 119.914 0.053 0.000 2.255 161 V HA -0.232 3.888 4.120 0.000 0.000 0.247 161 V C 2.651 178.784 176.094 0.065 0.000 1.051 161 V CA 1.516 63.866 62.300 0.084 0.000 1.018 161 V CB -0.687 31.167 31.823 0.051 0.000 0.641 161 V HN 0.055 nan 8.190 nan 0.000 0.445 162 V N -0.744 119.129 119.914 -0.069 0.000 2.332 162 V HA -0.252 3.868 4.120 0.000 0.000 0.248 162 V C 2.210 178.224 176.094 -0.132 0.000 1.055 162 V CA 2.204 64.406 62.300 -0.164 0.000 1.038 162 V CB -0.746 30.920 31.823 -0.262 0.000 0.651 162 V HN 0.457 nan 8.190 nan 0.000 0.450 163 F N 0.045 120.010 119.950 0.026 0.000 2.325 163 F HA -0.067 4.460 4.527 0.000 0.000 0.299 163 F C 2.235 178.158 175.800 0.206 0.000 1.090 163 F CA 1.071 59.108 58.000 0.063 0.000 1.392 163 F CB -0.534 38.435 39.000 -0.051 0.000 1.053 163 F HN 0.203 nan 8.300 nan 0.000 0.521 164 D N -1.000 119.579 120.400 0.298 0.000 2.123 164 D HA -0.143 4.497 4.640 0.000 0.000 0.200 164 D C 2.055 178.482 176.300 0.212 0.000 0.976 164 D CA 1.348 55.475 54.000 0.212 0.000 0.831 164 D CB -0.307 40.574 40.800 0.134 0.000 0.974 164 D HN 0.282 nan 8.370 nan 0.000 0.469 165 H N 0.007 119.132 119.070 0.091 0.000 2.389 165 H HA -0.036 4.520 4.556 0.000 0.000 0.299 165 H C 1.858 177.217 175.328 0.051 0.000 1.081 165 H CA 0.616 56.695 56.048 0.052 0.000 1.345 165 H CB -0.208 29.558 29.762 0.008 0.000 1.393 165 H HN 0.031 nan 8.280 nan 0.000 0.520 166 L N -0.039 121.300 121.223 0.194 0.000 2.017 166 L HA -0.190 4.150 4.340 0.000 0.000 0.208 166 L C 1.841 178.738 176.870 0.045 0.000 1.073 166 L CA 1.875 56.770 54.840 0.092 0.000 0.745 166 L CB -0.589 41.544 42.059 0.124 0.000 0.894 166 L HN 0.261 nan 8.230 nan 0.000 0.432 167 H N -0.713 118.431 119.070 0.123 0.000 2.352 167 H HA -0.176 4.380 4.556 0.000 0.000 0.299 167 H C 2.224 177.616 175.328 0.107 0.000 1.097 167 H CA 1.863 58.013 56.048 0.171 0.000 1.311 167 H CB 0.057 29.949 29.762 0.216 0.000 1.377 167 H HN 0.505 nan 8.280 nan 0.000 0.504 168 E N 0.367 120.660 120.200 0.156 0.000 2.051 168 E HA -0.152 4.198 4.350 0.000 0.000 0.192 168 E C 2.044 178.646 176.600 0.004 0.000 0.991 168 E CA 1.615 58.048 56.400 0.055 0.000 0.799 168 E CB -0.035 29.641 29.700 -0.041 0.000 0.748 168 E HN 0.683 nan 8.360 nan 0.000 0.449 169 I N -2.291 118.257 120.570 -0.037 0.000 2.716 169 I HA -0.024 4.146 4.170 0.000 0.000 0.259 169 I C 1.938 177.942 176.117 -0.188 0.000 1.172 169 I CA 0.899 62.148 61.300 -0.086 0.000 1.478 169 I CB -0.220 37.732 38.000 -0.081 0.000 1.104 169 I HN -0.097 nan 8.210 nan 0.000 0.439 170 T N 0.413 114.783 114.554 -0.307 0.000 2.857 170 T HA -0.049 4.301 4.350 0.000 0.000 0.266 170 T C 0.456 174.784 174.700 -0.620 0.000 1.048 170 T CA 1.389 63.096 62.100 -0.656 0.000 1.139 170 T CB -0.302 68.012 68.868 -0.924 0.000 0.874 170 T HN 0.341 nan 8.240 nan 0.000 0.455 171 Y N 1.662 121.871 120.300 -0.151 0.000 2.813 171 Y HA 0.503 5.053 4.550 0.000 0.000 0.378 171 Y C 0.322 176.192 175.900 -0.051 0.000 1.023 171 Y CA -1.717 56.335 58.100 -0.081 0.000 1.567 171 Y CB -0.266 38.172 38.460 -0.036 0.000 1.492 171 Y HN -0.138 nan 8.280 nan 0.000 0.533 172 K N 1.979 122.396 120.400 0.029 0.000 2.504 172 K HA -0.096 4.224 4.320 0.000 0.000 0.278 172 K C 0.324 176.950 176.600 0.043 0.000 1.025 172 K CA 0.841 57.139 56.287 0.020 0.000 1.093 172 K CB -0.138 32.355 32.500 -0.011 0.000 0.873 172 K HN 0.453 nan 8.250 nan 0.000 0.483 173 D N 2.681 123.103 120.400 0.036 0.000 2.737 173 D HA -0.235 4.405 4.640 0.000 0.000 0.233 173 D C -0.597 175.725 176.300 0.038 0.000 1.155 173 D CA 1.058 55.077 54.000 0.032 0.000 0.667 173 D CB -0.692 40.122 40.800 0.024 0.000 1.060 173 D HN 0.657 nan 8.370 nan 0.000 0.427 174 Q N -1.525 118.306 119.800 0.052 0.000 2.416 174 Q HA 0.360 4.700 4.340 0.000 0.000 0.279 174 Q C -1.860 174.143 176.000 0.005 0.000 1.101 174 Q CA -1.835 53.988 55.803 0.035 0.000 0.830 174 Q CB 1.823 30.596 28.738 0.059 0.000 1.402 174 Q HN -0.202 nan 8.270 nan 0.000 0.445 175 P HA -0.184 nan 4.420 nan 0.000 0.215 175 P C 1.020 178.265 177.300 -0.092 0.000 1.157 175 P CA 0.989 64.064 63.100 -0.043 0.000 0.874 175 P CB 0.234 31.907 31.700 -0.045 0.000 0.790 176 L N -0.809 120.287 121.223 -0.212 0.000 2.265 176 L HA 0.002 4.343 4.340 0.000 0.000 0.215 176 L C 2.174 178.992 176.870 -0.087 0.000 1.117 176 L CA 1.672 56.292 54.840 -0.366 0.000 0.782 176 L CB -1.757 39.729 42.059 -0.955 0.000 0.914 176 L HN -0.002 nan 8.230 nan 0.000 0.441 177 G N -1.279 107.548 108.800 0.045 0.000 2.744 177 G HA2 -0.067 3.893 3.960 0.000 0.000 0.211 177 G HA3 -0.067 3.893 3.960 0.000 0.000 0.211 177 G C 0.922 175.879 174.900 0.096 0.000 1.143 177 G CA -0.226 44.980 45.100 0.178 0.000 0.788 177 G HN 0.262 nan 8.290 nan 0.000 0.534 178 R N 0.494 121.014 120.500 0.033 0.000 2.500 178 R HA 0.455 4.795 4.340 0.000 0.000 0.277 178 R C 0.620 176.912 176.300 -0.013 0.000 1.026 178 R CA -0.255 55.851 56.100 0.010 0.000 1.058 178 R CB 0.857 31.162 30.300 0.009 0.000 1.078 178 R HN 0.185 nan 8.270 nan 0.000 0.509 179 T N -1.729 112.813 114.554 -0.020 0.000 2.754 179 T HA 0.216 4.566 4.350 0.000 0.000 0.286 179 T C 1.424 176.101 174.700 -0.039 0.000 0.997 179 T CA -0.538 61.537 62.100 -0.042 0.000 0.982 179 T CB 0.566 69.412 68.868 -0.038 0.000 1.027 179 T HN 0.488 nan 8.240 nan 0.000 0.529 180 I N 0.051 120.584 120.570 -0.062 0.000 2.703 180 I HA 0.023 4.193 4.170 0.000 0.000 0.259 180 I C 2.042 178.105 176.117 -0.089 0.000 1.151 180 I CA 0.405 61.670 61.300 -0.058 0.000 1.470 180 I CB -0.228 37.727 38.000 -0.075 0.000 1.112 180 I HN 0.444 nan 8.210 nan 0.000 0.437 181 L N 0.600 121.734 121.223 -0.148 0.000 2.109 181 L HA 0.175 4.515 4.340 0.000 0.000 0.207 181 L C 1.160 178.026 176.870 -0.007 0.000 1.086 181 L CA 1.223 55.976 54.840 -0.144 0.000 0.760 181 L CB -1.039 40.921 42.059 -0.165 0.000 0.910 181 L HN 0.378 nan 8.230 nan 0.000 0.437 182 G N -1.509 107.286 108.800 -0.009 0.000 2.756 182 G HA2 -0.137 3.823 3.960 0.000 0.000 0.678 182 G HA3 -0.137 3.823 3.960 0.000 0.000 0.678 182 G C -2.657 172.252 174.900 0.015 0.000 1.349 182 G CA -0.736 44.374 45.100 0.018 0.000 0.847 182 G HN 0.068 nan 8.290 nan 0.000 0.548 183 P HA 0.378 nan 4.420 nan 0.000 0.274 183 P C 1.471 178.788 177.300 0.028 0.000 1.231 183 P CA -0.788 62.322 63.100 0.017 0.000 0.790 183 P CB 0.491 32.200 31.700 0.015 0.000 0.951 184 I N 1.204 121.789 120.570 0.025 0.000 2.208 184 I HA -0.244 3.926 4.170 0.000 0.000 0.245 184 I C 2.167 178.307 176.117 0.038 0.000 1.097 184 I CA 1.768 63.086 61.300 0.030 0.000 1.363 184 I CB -1.020 36.995 38.000 0.025 0.000 1.051 184 I HN 0.596 nan 8.210 nan 0.000 0.413 185 K N 1.218 121.637 120.400 0.031 0.000 2.052 185 K HA -0.282 4.038 4.320 0.000 0.000 0.215 185 K C 1.833 178.455 176.600 0.037 0.000 1.053 185 K CA 2.507 58.812 56.287 0.029 0.000 0.934 185 K CB -0.091 32.422 32.500 0.022 0.000 0.717 185 K HN 0.255 nan 8.250 nan 0.000 0.450 186 N N 0.583 119.308 118.700 0.042 0.000 2.188 186 N HA -0.065 4.675 4.740 0.000 0.000 0.184 186 N C 1.717 177.278 175.510 0.086 0.000 1.018 186 N CA 1.256 54.336 53.050 0.050 0.000 0.858 186 N CB -0.118 38.399 38.487 0.050 0.000 0.989 186 N HN 0.254 nan 8.380 nan 0.000 0.426 187 I N 0.525 121.161 120.570 0.111 0.000 2.530 187 I HA -0.262 3.908 4.170 0.000 0.000 0.257 187 I C 1.548 177.781 176.117 0.193 0.000 1.179 187 I CA 1.218 62.630 61.300 0.187 0.000 1.440 187 I CB -0.111 37.951 38.000 0.103 0.000 1.087 187 I HN 0.172 nan 8.210 nan 0.000 0.440 188 K N 0.030 120.492 120.400 0.103 0.000 2.323 188 K HA 0.039 4.359 4.320 0.000 0.000 0.197 188 K C 1.903 178.528 176.600 0.042 0.000 1.043 188 K CA 1.045 57.377 56.287 0.075 0.000 0.997 188 K CB 0.220 32.750 32.500 0.049 0.000 0.807 188 K HN 0.295 nan 8.250 nan 0.000 0.497 189 S N 0.104 115.820 115.700 0.027 0.000 2.523 189 S HA 0.179 4.649 4.470 0.000 0.000 0.217 189 S C 0.709 175.283 174.600 -0.043 0.000 0.996 189 S CA -0.483 57.714 58.200 -0.005 0.000 0.921 189 S CB 0.079 63.280 63.200 0.002 0.000 0.829 189 S HN -0.054 nan 8.310 nan 0.000 0.495 190 I N 4.656 125.183 120.570 -0.072 0.000 2.752 190 I HA 0.125 4.295 4.170 0.000 0.000 0.289 190 I C 1.009 176.989 176.117 -0.229 0.000 1.197 190 I CA 0.687 61.884 61.300 -0.172 0.000 1.432 190 I CB -0.219 37.596 38.000 -0.309 0.000 1.359 190 I HN 0.407 nan 8.210 nan 0.000 0.571 191 T N 3.307 117.753 114.554 -0.179 0.000 2.942 191 T HA 0.394 4.744 4.350 0.000 0.000 0.289 191 T C 1.034 175.633 174.700 -0.168 0.000 1.044 191 T CA -0.890 61.117 62.100 -0.155 0.000 1.023 191 T CB 1.984 70.798 68.868 -0.089 0.000 1.123 191 T HN 0.640 nan 8.240 nan 0.000 0.512 192 R N 0.160 120.578 120.500 -0.137 0.000 2.170 192 R HA -0.117 4.223 4.340 0.000 0.000 0.242 192 R C 1.772 178.022 176.300 -0.083 0.000 1.145 192 R CA 1.989 58.021 56.100 -0.113 0.000 0.984 192 R CB -0.945 29.309 30.300 -0.076 0.000 0.869 192 R HN 0.824 nan 8.270 nan 0.000 0.455 193 T N 0.840 115.352 114.554 -0.070 0.000 2.737 193 T HA -0.103 4.247 4.350 0.000 0.000 0.265 193 T C 1.096 175.769 174.700 -0.045 0.000 1.038 193 T CA 1.347 63.417 62.100 -0.049 0.000 1.144 193 T CB -0.312 68.532 68.868 -0.039 0.000 0.866 193 T HN 0.327 nan 8.240 nan 0.000 0.434 194 D N 1.533 121.899 120.400 -0.056 0.000 2.133 194 D HA -0.093 4.547 4.640 0.000 0.000 0.192 194 D C 2.212 178.500 176.300 -0.020 0.000 1.001 194 D CA 0.977 54.956 54.000 -0.036 0.000 0.844 194 D CB -0.444 40.318 40.800 -0.063 0.000 0.944 194 D HN 0.316 nan 8.370 nan 0.000 0.447 195 L N 0.635 121.814 121.223 -0.073 0.000 1.989 195 L HA -0.192 4.148 4.340 0.000 0.000 0.211 195 L C 2.496 179.349 176.870 -0.028 0.000 1.071 195 L CA 1.353 56.154 54.840 -0.065 0.000 0.749 195 L CB -0.504 41.489 42.059 -0.110 0.000 0.890 195 L HN -0.017 nan 8.230 nan 0.000 0.431 196 K N -0.374 120.000 120.400 -0.044 0.000 2.211 196 K HA -0.147 4.173 4.320 0.000 0.000 0.203 196 K C 1.673 178.244 176.600 -0.049 0.000 1.050 196 K CA 0.958 57.215 56.287 -0.050 0.000 0.945 196 K CB -0.101 32.374 32.500 -0.043 0.000 0.732 196 K HN 0.345 nan 8.250 nan 0.000 0.451 197 D N -0.020 120.366 120.400 -0.022 0.000 2.123 197 D HA -0.155 4.486 4.640 0.000 0.000 0.200 197 D C 1.738 178.022 176.300 -0.026 0.000 0.976 197 D CA 0.979 54.967 54.000 -0.021 0.000 0.831 197 D CB -0.059 40.738 40.800 -0.004 0.000 0.974 197 D HN 0.161 nan 8.370 nan 0.000 0.469 198 Y N 1.786 122.018 120.300 -0.112 0.000 2.145 198 Y HA -0.173 4.377 4.550 0.000 0.000 0.286 198 Y C 2.286 178.036 175.900 -0.250 0.000 1.145 198 Y CA 1.292 59.321 58.100 -0.119 0.000 1.148 198 Y CB -0.371 38.040 38.460 -0.082 0.000 0.981 198 Y HN -0.109 nan 8.280 nan 0.000 0.507 199 I N -0.749 119.718 120.570 -0.173 0.000 2.127 199 I HA -0.394 3.776 4.170 0.000 0.000 0.241 199 I C 2.273 178.136 176.117 -0.424 0.000 1.075 199 I CA 2.037 62.943 61.300 -0.657 0.000 1.334 199 I CB -0.858 36.866 38.000 -0.459 0.000 1.040 199 I HN 0.229 nan 8.210 nan 0.000 0.405 200 T N 0.513 114.946 114.554 -0.203 0.000 2.684 200 T HA -0.253 4.097 4.350 0.000 0.000 0.267 200 T C 1.943 176.585 174.700 -0.097 0.000 1.036 200 T CA 1.752 63.788 62.100 -0.106 0.000 1.148 200 T CB -0.212 68.616 68.868 -0.067 0.000 0.863 200 T HN 0.325 nan 8.240 nan 0.000 0.436 201 K N 0.684 121.001 120.400 -0.137 0.000 2.025 201 K HA -0.084 4.236 4.320 0.000 0.000 0.207 201 K C 1.938 178.459 176.600 -0.132 0.000 1.049 201 K CA 1.370 57.578 56.287 -0.131 0.000 0.933 201 K CB -0.008 32.395 32.500 -0.163 0.000 0.714 201 K HN 0.224 nan 8.250 nan 0.000 0.438 202 N N -0.557 118.018 118.700 -0.208 0.000 2.402 202 N HA -0.059 4.681 4.740 0.000 0.000 0.174 202 N C -0.145 175.484 175.510 0.199 0.000 1.027 202 N CA 0.423 53.422 53.050 -0.084 0.000 0.891 202 N CB 0.163 38.475 38.487 -0.291 0.000 1.016 202 N HN 0.121 nan 8.380 nan 0.000 0.439 203 Y N 2.614 122.888 120.300 -0.043 0.000 2.530 203 Y HA 0.175 4.725 4.550 0.000 0.000 0.340 203 Y C 0.372 176.269 175.900 -0.005 0.000 1.247 203 Y CA -0.352 57.751 58.100 0.005 0.000 1.727 203 Y CB -0.692 37.786 38.460 0.030 0.000 1.613 203 Y HN -0.315 nan 8.280 nan 0.000 0.464 204 K N 0.189 120.665 120.400 0.127 0.000 2.259 204 K HA 0.410 4.730 4.320 0.000 0.000 0.252 204 K C 1.199 177.819 176.600 0.034 0.000 0.936 204 K CA -0.336 55.988 56.287 0.061 0.000 0.810 204 K CB 2.100 34.623 32.500 0.039 0.000 1.143 204 K HN 0.562 nan 8.250 nan 0.000 0.427 205 G N 2.117 110.929 108.800 0.020 0.000 2.469 205 G HA2 -0.292 3.668 3.960 0.000 0.000 0.219 205 G HA3 -0.292 3.668 3.960 0.000 0.000 0.219 205 G C 0.823 175.721 174.900 -0.004 0.000 1.150 205 G CA 1.175 46.277 45.100 0.004 0.000 0.763 205 G HN 0.793 nan 8.290 nan 0.000 0.561 206 D N -0.023 120.379 120.400 0.003 0.000 2.378 206 D HA -0.054 4.586 4.640 0.000 0.000 0.222 206 D C 1.830 178.132 176.300 0.003 0.000 0.980 206 D CA 0.326 54.327 54.000 0.001 0.000 0.907 206 D CB -0.173 40.630 40.800 0.005 0.000 0.899 206 D HN 0.324 nan 8.370 nan 0.000 0.527 207 R N -0.286 120.219 120.500 0.008 0.000 2.509 207 R HA 0.311 4.651 4.340 0.000 0.000 0.300 207 R C 0.189 176.494 176.300 0.009 0.000 0.985 207 R CA -0.136 55.974 56.100 0.016 0.000 1.092 207 R CB 0.428 30.747 30.300 0.031 0.000 1.237 207 R HN 0.299 nan 8.270 nan 0.000 0.546 208 M N -1.985 117.606 119.600 -0.014 0.000 2.575 208 M HA 0.567 5.047 4.480 0.000 0.000 0.284 208 M C -1.086 175.184 176.300 -0.051 0.000 1.253 208 M CA -1.243 54.039 55.300 -0.030 0.000 0.861 208 M CB 2.455 35.010 32.600 -0.074 0.000 1.733 208 M HN -0.356 nan 8.290 nan 0.000 0.462 209 V N 2.171 122.066 119.914 -0.031 0.000 2.588 209 V HA 0.535 4.655 4.120 0.000 0.000 0.304 209 V C -1.254 174.819 176.094 -0.035 0.000 1.042 209 V CA -0.663 61.602 62.300 -0.059 0.000 0.877 209 V CB 2.035 33.793 31.823 -0.109 0.000 0.996 209 V HN 0.788 nan 8.190 nan 0.000 0.425 210 L N 4.689 125.854 121.223 -0.097 0.000 2.264 210 L HA 0.848 5.188 4.340 0.000 0.000 0.287 210 L C 0.266 177.136 176.870 -0.001 0.000 1.039 210 L CA 0.040 54.829 54.840 -0.085 0.000 0.829 210 L CB 0.751 42.692 42.059 -0.197 0.000 1.211 210 L HN 0.804 nan 8.230 nan 0.000 0.427 211 A N 3.581 126.445 122.820 0.074 0.000 2.317 211 A HA 0.904 5.224 4.320 0.000 0.000 0.327 211 A C 0.010 177.657 177.584 0.106 0.000 1.178 211 A CA 0.085 52.139 52.037 0.029 0.000 0.817 211 A CB 1.028 19.946 19.000 -0.138 0.000 1.189 211 A HN 0.824 nan 8.150 nan 0.000 0.489 212 G N -0.406 108.446 108.800 0.087 0.000 2.619 212 G HA2 0.861 4.821 3.960 0.000 0.000 0.296 212 G HA3 0.861 4.821 3.960 0.000 0.000 0.296 212 G C -0.847 174.106 174.900 0.089 0.000 1.334 212 G CA -0.028 45.135 45.100 0.106 0.000 0.934 212 G HN 1.871 nan 8.290 nan 0.000 0.476 213 A N -0.747 122.123 122.820 0.084 0.000 2.605 213 A HA 1.070 5.390 4.320 0.000 0.000 0.294 213 A C 0.260 177.869 177.584 0.042 0.000 1.062 213 A CA 0.404 52.475 52.037 0.057 0.000 0.682 213 A CB 1.205 20.223 19.000 0.030 0.000 1.278 213 A HN 2.733 nan 8.150 nan 0.000 0.410 214 G N -0.274 108.523 108.800 -0.004 0.000 2.408 214 G HA2 0.455 4.415 3.960 0.000 0.000 0.204 214 G HA3 0.455 4.415 3.960 0.000 0.000 0.204 214 G C 0.469 175.344 174.900 -0.042 0.000 1.186 214 G CA 0.198 45.271 45.100 -0.045 0.000 1.139 214 G HN 2.344 nan 8.290 nan 0.000 0.563 215 A N 0.066 122.895 122.820 0.015 0.000 3.026 215 A HA 0.588 4.908 4.320 0.000 0.000 0.272 215 A C 0.135 177.833 177.584 0.190 0.000 1.782 215 A CA 0.582 52.691 52.037 0.121 0.000 1.451 215 A CB -0.669 18.388 19.000 0.095 0.000 1.081 215 A HN 1.689 nan 8.150 nan 0.000 0.611 216 V N 1.984 122.062 119.914 0.275 0.000 2.588 216 V HA 0.263 4.383 4.120 0.000 0.000 0.304 216 V C -0.538 175.699 176.094 0.237 0.000 1.042 216 V CA -0.927 61.508 62.300 0.225 0.000 0.877 216 V CB 2.009 33.942 31.823 0.183 0.000 0.996 216 V HN 0.710 nan 8.190 nan 0.000 0.425 217 D N 2.188 122.688 120.400 0.166 0.000 2.313 217 D HA 0.155 4.795 4.640 0.000 0.000 0.239 217 D C 0.860 177.246 176.300 0.144 0.000 1.142 217 D CA -0.048 54.024 54.000 0.119 0.000 0.847 217 D CB 1.288 42.143 40.800 0.090 0.000 1.082 217 D HN 0.704 nan 8.370 nan 0.000 0.480 218 H N 3.582 122.685 119.070 0.054 0.000 2.319 218 H HA -0.151 4.406 4.556 0.000 0.000 0.299 218 H C 1.240 176.597 175.328 0.049 0.000 1.092 218 H CA 2.257 58.337 56.048 0.053 0.000 1.302 218 H CB 0.494 30.275 29.762 0.031 0.000 1.373 218 H HN 0.417 nan 8.280 nan 0.000 0.497 219 E N 0.587 120.784 120.200 -0.005 0.000 2.023 219 E HA -0.152 4.198 4.350 0.000 0.000 0.196 219 E C 2.238 178.791 176.600 -0.079 0.000 1.003 219 E CA 1.590 57.949 56.400 -0.068 0.000 0.809 219 E CB -0.075 29.622 29.700 -0.005 0.000 0.755 219 E HN 0.470 nan 8.360 nan 0.000 0.449 220 K N -0.162 120.236 120.400 -0.003 0.000 2.074 220 K HA -0.181 4.139 4.320 0.000 0.000 0.209 220 K C 2.161 178.844 176.600 0.139 0.000 1.048 220 K CA 1.244 57.551 56.287 0.033 0.000 0.926 220 K CB -0.341 32.267 32.500 0.180 0.000 0.713 220 K HN 0.080 nan 8.250 nan 0.000 0.444 221 L N 0.970 122.290 121.223 0.160 0.000 2.131 221 L HA -0.158 4.182 4.340 0.000 0.000 0.210 221 L C 1.961 178.882 176.870 0.085 0.000 1.092 221 L CA 1.308 56.268 54.840 0.201 0.000 0.759 221 L CB -0.102 42.020 42.059 0.106 0.000 0.903 221 L HN -0.081 nan 8.230 nan 0.000 0.435 222 V N -0.573 119.287 119.914 -0.090 0.000 2.307 222 V HA -0.312 3.808 4.120 0.000 0.000 0.245 222 V C 2.481 178.547 176.094 -0.045 0.000 1.045 222 V CA 1.971 64.204 62.300 -0.112 0.000 1.024 222 V CB -0.644 31.053 31.823 -0.209 0.000 0.651 222 V HN 0.547 nan 8.190 nan 0.000 0.449 223 Q N -0.933 118.807 119.800 -0.101 0.000 2.002 223 Q HA -0.248 4.092 4.340 0.000 0.000 0.204 223 Q C 2.226 178.150 176.000 -0.127 0.000 0.988 223 Q CA 2.420 58.118 55.803 -0.174 0.000 0.843 223 Q CB -0.419 28.117 28.738 -0.337 0.000 0.908 223 Q HN 0.682 nan 8.270 nan 0.000 0.420 224 Y N 0.408 120.749 120.300 0.068 0.000 2.256 224 Y HA -0.233 4.317 4.550 0.000 0.000 0.288 224 Y C 2.388 178.439 175.900 0.251 0.000 1.155 224 Y CA 0.944 59.148 58.100 0.174 0.000 1.203 224 Y CB -0.724 37.891 38.460 0.258 0.000 0.980 224 Y HN 0.179 nan 8.280 nan 0.000 0.530 225 A N -0.163 122.852 122.820 0.325 0.000 1.858 225 A HA -0.300 4.020 4.320 0.000 0.000 0.216 225 A C 2.182 179.931 177.584 0.273 0.000 1.190 225 A CA 1.986 54.208 52.037 0.309 0.000 0.617 225 A CB -0.857 18.215 19.000 0.121 0.000 0.827 225 A HN 0.404 nan 8.150 nan 0.000 0.443 226 Q N 0.256 120.133 119.800 0.127 0.000 2.061 226 Q HA -0.220 4.120 4.340 0.000 0.000 0.204 226 Q C 2.039 178.073 176.000 0.057 0.000 0.984 226 Q CA 2.615 58.462 55.803 0.073 0.000 0.846 226 Q CB -0.370 28.370 28.738 0.003 0.000 0.902 226 Q HN 0.671 nan 8.270 nan 0.000 0.421 227 K N -1.387 119.002 120.400 -0.018 0.000 2.009 227 K HA -0.194 4.127 4.320 0.000 0.000 0.210 227 K C 1.546 178.016 176.600 -0.218 0.000 1.049 227 K CA 1.735 57.906 56.287 -0.193 0.000 0.929 227 K CB -0.240 32.023 32.500 -0.395 0.000 0.714 227 K HN 0.324 nan 8.250 nan 0.000 0.440 228 Y N -1.741 118.654 120.300 0.158 0.000 2.500 228 Y HA 0.127 4.677 4.550 0.000 0.000 0.270 228 Y C 1.022 176.913 175.900 -0.016 0.000 1.134 228 Y CA 0.215 58.349 58.100 0.058 0.000 1.293 228 Y CB 0.461 38.930 38.460 0.016 0.000 1.063 228 Y HN 0.019 nan 8.280 nan 0.000 0.534 229 F N -1.999 118.096 119.950 0.242 0.000 2.767 229 F HA 0.313 4.840 4.527 0.000 0.000 0.323 229 F C 2.166 177.949 175.800 -0.029 0.000 1.091 229 F CA 0.064 58.116 58.000 0.087 0.000 1.192 229 F CB -0.031 38.997 39.000 0.047 0.000 1.056 229 F HN -0.058 nan 8.300 nan 0.000 0.571 230 G N 0.662 109.585 108.800 0.204 0.000 2.469 230 G HA2 -0.316 3.644 3.960 0.000 0.000 0.220 230 G HA3 -0.316 3.644 3.960 0.000 0.000 0.220 230 G C 1.546 176.486 174.900 0.066 0.000 1.136 230 G CA 1.375 46.540 45.100 0.108 0.000 0.759 230 G HN 0.557 nan 8.290 nan 0.000 0.562 231 H N -0.138 118.957 119.070 0.041 0.000 2.567 231 H HA 0.114 4.670 4.556 0.000 0.000 0.276 231 H C 0.215 175.571 175.328 0.047 0.000 1.016 231 H CA 0.345 56.409 56.048 0.025 0.000 1.186 231 H CB -0.903 28.860 29.762 0.000 0.000 1.351 231 H HN 0.123 nan 8.280 nan 0.000 0.605 232 V N 3.733 123.422 119.914 -0.376 0.000 2.530 232 V HA 0.131 4.251 4.120 0.000 0.000 0.282 232 V C -1.858 174.203 176.094 -0.055 0.000 1.048 232 V CA -1.472 60.688 62.300 -0.234 0.000 0.997 232 V CB 1.200 32.937 31.823 -0.144 0.000 0.987 232 V HN 0.241 nan 8.190 nan 0.000 0.477 233 P HA 0.079 nan 4.420 nan 0.000 0.265 233 P C -0.417 176.891 177.300 0.013 0.000 1.193 233 P CA -0.004 63.102 63.100 0.011 0.000 0.765 233 P CB 0.452 32.165 31.700 0.021 0.000 0.823 234 K N 2.152 122.559 120.400 0.011 0.000 2.118 234 K HA 0.340 4.660 4.320 0.000 0.000 0.264 234 K C 0.077 176.684 176.600 0.011 0.000 1.000 234 K CA -0.453 55.840 56.287 0.011 0.000 0.929 234 K CB 0.515 33.020 32.500 0.009 0.000 1.021 234 K HN 0.335 nan 8.250 nan 0.000 0.463 235 S N 1.007 116.713 115.700 0.010 0.000 2.624 235 S HA -0.005 4.465 4.470 0.000 0.000 0.263 235 S C 0.845 175.449 174.600 0.006 0.000 1.287 235 S CA -0.481 57.724 58.200 0.008 0.000 0.990 235 S CB 0.923 64.127 63.200 0.007 0.000 0.950 235 S HN 0.744 nan 8.310 nan 0.000 0.561 236 E N -0.271 119.931 120.200 0.004 0.000 2.400 236 E HA 0.133 4.483 4.350 0.000 0.000 0.195 236 E C -0.060 176.543 176.600 0.004 0.000 1.012 236 E CA 0.124 56.526 56.400 0.004 0.000 0.875 236 E CB 0.197 29.898 29.700 0.002 0.000 0.859 236 E HN 0.238 nan 8.360 nan 0.000 0.498 237 S N 2.299 118.001 115.700 0.004 0.000 2.272 237 S HA 0.285 4.755 4.470 0.000 0.000 0.207 237 S C -2.475 172.129 174.600 0.006 0.000 1.336 237 S CA -0.971 57.232 58.200 0.005 0.000 1.259 237 S CB 0.763 63.966 63.200 0.004 0.000 1.130 237 S HN 0.097 nan 8.310 nan 0.000 0.444 238 P HA 0.084 nan 4.420 nan 0.000 0.262 238 P C -0.573 176.732 177.300 0.008 0.000 1.182 238 P CA 0.007 63.111 63.100 0.007 0.000 0.761 238 P CB 0.459 32.163 31.700 0.006 0.000 0.795 239 V N 1.912 121.831 119.914 0.009 0.000 2.656 239 V HA 0.601 4.721 4.120 0.000 0.000 0.307 239 V C -2.597 173.503 176.094 0.010 0.000 1.051 239 V CA -3.045 59.261 62.300 0.011 0.000 0.893 239 V CB 1.495 33.327 31.823 0.014 0.000 0.999 239 V HN 0.288 nan 8.190 nan 0.000 0.426 240 P HA 0.260 nan 4.420 nan 0.000 0.265 240 P C 1.180 178.485 177.300 0.007 0.000 1.193 240 P CA -0.085 63.019 63.100 0.006 0.000 0.765 240 P CB 0.643 32.347 31.700 0.006 0.000 0.823 241 L N 1.871 123.094 121.223 0.001 0.000 2.151 241 L HA -0.236 4.104 4.340 0.000 0.000 0.215 241 L C 2.097 178.972 176.870 0.008 0.000 1.084 241 L CA 2.047 56.887 54.840 -0.000 0.000 0.764 241 L CB -0.820 41.228 42.059 -0.018 0.000 0.891 241 L HN 0.610 nan 8.230 nan 0.000 0.435 242 G N -1.426 107.379 108.800 0.008 0.000 3.088 242 G HA2 0.021 3.981 3.960 0.000 0.000 0.217 242 G HA3 0.021 3.981 3.960 0.000 0.000 0.217 242 G C 0.539 175.459 174.900 0.033 0.000 1.159 242 G CA 0.342 45.454 45.100 0.020 0.000 0.760 242 G HN 0.396 nan 8.290 nan 0.000 0.550 243 S N 1.774 117.492 115.700 0.029 0.000 2.580 243 S HA 0.476 4.946 4.470 0.000 0.000 0.274 243 S C -2.200 172.424 174.600 0.040 0.000 1.329 243 S CA -1.332 56.887 58.200 0.032 0.000 1.036 243 S CB 1.322 64.536 63.200 0.024 0.000 0.919 243 S HN 0.108 nan 8.310 nan 0.000 0.515 244 P HA 0.032 nan 4.420 nan 0.000 0.256 244 P C 0.461 177.784 177.300 0.039 0.000 1.173 244 P CA -0.045 63.083 63.100 0.046 0.000 0.768 244 P CB 0.503 32.229 31.700 0.042 0.000 0.758 245 R N 3.339 123.865 120.500 0.043 0.000 2.117 245 R HA -0.038 4.302 4.340 0.000 0.000 0.243 245 R C 1.272 177.588 176.300 0.027 0.000 1.143 245 R CA 2.251 58.371 56.100 0.034 0.000 0.968 245 R CB -0.510 29.811 30.300 0.035 0.000 0.863 245 R HN 0.799 nan 8.270 nan 0.000 0.444 246 G N -2.423 106.395 108.800 0.030 0.000 2.566 246 G HA2 0.133 4.093 3.960 0.000 0.000 0.138 246 G HA3 0.133 4.093 3.960 0.000 0.000 0.138 246 G C -2.446 172.472 174.900 0.031 0.000 1.133 246 G CA -0.633 44.483 45.100 0.026 0.000 1.037 246 G HN 0.102 nan 8.290 nan 0.000 0.491 247 P HA 0.484 nan 4.420 nan 0.000 0.265 247 P C -0.268 177.059 177.300 0.044 0.000 1.222 247 P CA -0.451 62.670 63.100 0.036 0.000 0.767 247 P CB 0.453 32.173 31.700 0.033 0.000 0.801 248 L N 6.943 128.199 121.223 0.054 0.000 2.615 248 L HA 0.032 4.372 4.340 0.000 0.000 0.284 248 L C -1.616 175.305 176.870 0.084 0.000 1.237 248 L CA -0.540 54.343 54.840 0.071 0.000 0.905 248 L CB -1.237 40.871 42.059 0.081 0.000 1.149 248 L HN 0.378 nan 8.230 nan 0.000 0.499 249 P HA 0.112 nan 4.420 nan 0.000 0.268 249 P C -0.975 176.447 177.300 0.203 0.000 1.208 249 P CA -0.196 62.977 63.100 0.122 0.000 0.777 249 P CB 0.715 32.446 31.700 0.052 0.000 0.875 250 V N 3.871 123.919 119.914 0.223 0.000 2.540 250 V HA 0.467 4.587 4.120 0.000 0.000 0.302 250 V C -1.115 175.105 176.094 0.211 0.000 1.035 250 V CA -1.075 61.347 62.300 0.204 0.000 0.873 250 V CB 0.846 32.747 31.823 0.129 0.000 0.992 250 V HN 0.321 nan 8.190 nan 0.000 0.428 251 F N 7.308 127.286 119.950 0.047 0.000 2.471 251 F HA 0.480 5.007 4.527 0.000 0.000 0.365 251 F C 0.302 176.065 175.800 -0.061 0.000 1.095 251 F CA -0.234 57.728 58.000 -0.064 0.000 1.174 251 F CB 0.009 38.970 39.000 -0.065 0.000 1.105 251 F HN 0.587 nan 8.300 nan 0.000 0.535 252 C N 7.458 126.546 119.300 -0.353 0.000 2.273 252 C HA 0.477 4.937 4.460 0.000 0.000 0.328 252 C C 0.161 175.006 174.990 -0.241 0.000 1.275 252 C CA -1.079 57.834 59.018 -0.174 0.000 1.704 252 C CB 0.183 27.833 27.740 -0.149 0.000 2.326 252 C HN 0.882 nan 8.230 nan 0.000 0.517 253 R N 2.602 123.114 120.500 0.020 0.000 2.543 253 R HA 0.661 5.001 4.340 0.000 0.000 0.277 253 R C 0.135 176.425 176.300 -0.017 0.000 1.074 253 R CA 0.241 56.385 56.100 0.072 0.000 1.076 253 R CB 0.493 30.878 30.300 0.142 0.000 0.993 253 R HN 0.950 nan 8.270 nan 0.000 0.459 254 G N 1.150 109.934 108.800 -0.027 0.000 2.349 254 G HA2 0.320 4.280 3.960 0.000 0.000 0.294 254 G HA3 0.320 4.280 3.960 0.000 0.000 0.294 254 G C -1.918 172.938 174.900 -0.074 0.000 1.380 254 G CA -0.863 44.209 45.100 -0.046 0.000 0.811 254 G HN 0.799 nan 8.290 nan 0.000 0.519 255 E N -0.810 119.322 120.200 -0.113 0.000 2.366 255 E HA 0.698 5.048 4.350 0.000 0.000 0.278 255 E C -1.199 175.228 176.600 -0.290 0.000 0.923 255 E CA -1.150 55.094 56.400 -0.261 0.000 0.761 255 E CB 2.904 32.396 29.700 -0.347 0.000 1.231 255 E HN 0.502 nan 8.360 nan 0.000 0.443 256 R N 2.824 123.089 120.500 -0.392 0.000 2.507 256 R HA 0.320 4.660 4.340 0.000 0.000 0.298 256 R C -1.738 174.378 176.300 -0.307 0.000 1.087 256 R CA -0.615 55.351 56.100 -0.224 0.000 0.917 256 R CB 0.841 31.115 30.300 -0.044 0.000 1.173 256 R HN 0.457 nan 8.270 nan 0.000 0.472 257 F N 5.434 125.391 119.950 0.011 0.000 2.391 257 F HA 0.422 4.949 4.527 0.000 0.000 0.359 257 F C 0.523 176.311 175.800 -0.019 0.000 1.122 257 F CA -0.550 57.445 58.000 -0.009 0.000 1.120 257 F CB 1.163 40.158 39.000 -0.009 0.000 1.142 257 F HN 0.287 nan 8.300 nan 0.000 0.483 258 I N 4.245 124.882 120.570 0.111 0.000 2.412 258 I HA 0.192 4.362 4.170 0.000 0.000 0.279 258 I C 0.071 176.201 176.117 0.021 0.000 1.063 258 I CA -0.678 60.639 61.300 0.027 0.000 1.193 258 I CB 0.762 38.709 38.000 -0.088 0.000 1.370 258 I HN 0.480 nan 8.210 nan 0.000 0.479 259 K N 4.710 125.130 120.400 0.035 0.000 2.412 259 K HA 0.116 4.436 4.320 0.000 0.000 0.281 259 K C -0.149 176.441 176.600 -0.017 0.000 1.027 259 K CA 0.309 56.600 56.287 0.007 0.000 0.989 259 K CB 0.560 33.062 32.500 0.004 0.000 0.935 259 K HN 0.395 nan 8.250 nan 0.000 0.475 260 E N 3.875 124.055 120.200 -0.034 0.000 2.829 260 E HA 0.126 4.476 4.350 0.000 0.000 0.350 260 E C -0.846 175.725 176.600 -0.050 0.000 1.119 260 E CA -0.267 56.103 56.400 -0.049 0.000 0.764 260 E CB -0.052 29.596 29.700 -0.087 0.000 1.576 260 E HN 0.563 nan 8.360 nan 0.000 0.379 261 N N 1.216 119.895 118.700 -0.035 0.000 2.571 261 N HA -0.079 4.661 4.740 0.000 0.000 0.189 261 N C 1.144 176.637 175.510 -0.029 0.000 1.154 261 N CA 1.165 54.196 53.050 -0.032 0.000 0.907 261 N CB 0.350 38.821 38.487 -0.026 0.000 0.977 261 N HN 0.608 nan 8.380 nan 0.000 0.449 262 T N -2.249 112.287 114.554 -0.030 0.000 3.051 262 T HA 0.142 4.492 4.350 0.000 0.000 0.255 262 T C 0.944 175.631 174.700 -0.021 0.000 1.085 262 T CA -0.111 61.977 62.100 -0.019 0.000 1.109 262 T CB 0.050 68.912 68.868 -0.010 0.000 0.921 262 T HN -0.010 nan 8.240 nan 0.000 0.488 263 L N 2.461 123.654 121.223 -0.051 0.000 2.455 263 L HA 0.246 4.586 4.340 0.000 0.000 0.272 263 L C -1.344 175.511 176.870 -0.024 0.000 1.174 263 L CA -1.730 53.072 54.840 -0.063 0.000 0.869 263 L CB 0.895 42.852 42.059 -0.169 0.000 1.130 263 L HN 0.066 nan 8.230 nan 0.000 0.474 264 P HA -0.029 nan 4.420 nan 0.000 0.222 264 P C 0.205 177.507 177.300 0.004 0.000 1.153 264 P CA 0.681 63.789 63.100 0.014 0.000 0.798 264 P CB 0.170 31.894 31.700 0.039 0.000 0.796 265 T N -4.010 110.557 114.554 0.023 0.000 2.887 265 T HA 0.585 4.935 4.350 0.000 0.000 0.288 265 T C -0.401 174.254 174.700 -0.075 0.000 1.021 265 T CA -0.592 61.485 62.100 -0.039 0.000 1.000 265 T CB 1.470 70.312 68.868 -0.044 0.000 1.034 265 T HN -0.310 nan 8.240 nan 0.000 0.467 266 T N 2.483 116.936 114.554 -0.169 0.000 2.823 266 T HA 0.453 4.803 4.350 0.000 0.000 0.279 266 T C -0.773 173.758 174.700 -0.281 0.000 0.998 266 T CA -0.667 61.371 62.100 -0.102 0.000 0.994 266 T CB 0.508 69.346 68.868 -0.051 0.000 0.960 266 T HN 0.656 nan 8.240 nan 0.000 0.448 267 H N 2.730 121.765 119.070 -0.057 0.000 2.539 267 H HA 0.499 5.055 4.556 0.000 0.000 0.332 267 H C -0.876 174.423 175.328 -0.047 0.000 1.031 267 H CA -0.594 55.419 56.048 -0.058 0.000 1.206 267 H CB 1.440 31.243 29.762 0.069 0.000 1.446 267 H HN 0.332 nan 8.280 nan 0.000 0.496 268 I N 2.148 122.708 120.570 -0.017 0.000 2.498 268 I HA 0.466 4.636 4.170 0.000 0.000 0.290 268 I C -0.199 175.970 176.117 0.086 0.000 1.032 268 I CA -0.535 60.779 61.300 0.022 0.000 1.073 268 I CB 2.086 40.090 38.000 0.007 0.000 1.251 268 I HN 0.600 nan 8.210 nan 0.000 0.426 269 A N 7.073 129.958 122.820 0.108 0.000 2.343 269 A HA 0.899 5.219 4.320 0.000 0.000 0.308 269 A C -0.812 176.927 177.584 0.258 0.000 1.092 269 A CA -0.404 51.765 52.037 0.219 0.000 0.751 269 A CB 0.711 19.675 19.000 -0.060 0.000 1.203 269 A HN 0.653 nan 8.150 nan 0.000 0.452 270 I N 2.102 122.907 120.570 0.392 0.000 2.436 270 I HA 0.632 4.802 4.170 0.000 0.000 0.289 270 I C 0.307 176.713 176.117 0.482 0.000 1.010 270 I CA -0.281 61.234 61.300 0.358 0.000 1.098 270 I CB 1.973 40.155 38.000 0.303 0.000 1.266 270 I HN 0.762 nan 8.210 nan 0.000 0.434 271 A N 6.706 129.791 122.820 0.440 0.000 2.469 271 A HA 0.981 5.301 4.320 0.000 0.000 0.299 271 A C -1.385 176.438 177.584 0.399 0.000 1.098 271 A CA -0.451 51.859 52.037 0.454 0.000 0.737 271 A CB 1.758 21.103 19.000 0.575 0.000 1.312 271 A HN 0.544 nan 8.150 nan 0.000 0.414 272 L N -0.231 121.127 121.223 0.225 0.000 2.359 272 L HA 0.507 4.847 4.340 0.000 0.000 0.256 272 L C 0.096 176.736 176.870 -0.384 0.000 1.026 272 L CA -0.532 54.173 54.840 -0.224 0.000 0.828 272 L CB 1.886 43.763 42.059 -0.302 0.000 1.406 272 L HN 0.896 nan 8.230 nan 0.000 0.413 273 E N 0.037 119.592 120.200 -1.074 0.000 2.480 273 E HA 0.326 4.677 4.350 0.000 0.000 0.258 273 E C 0.216 176.704 176.600 -0.187 0.000 0.984 273 E CA 0.514 56.591 56.400 -0.539 0.000 0.930 273 E CB 0.663 30.015 29.700 -0.580 0.000 0.936 273 E HN 0.651 nan 8.360 nan 0.000 0.466 274 G N 3.029 111.877 108.800 0.079 0.000 2.829 274 G HA2 0.377 4.337 3.960 0.000 0.000 0.173 274 G HA3 0.377 4.337 3.960 0.000 0.000 0.173 274 G C -0.804 174.188 174.900 0.154 0.000 1.476 274 G CA -0.399 44.800 45.100 0.163 0.000 1.072 274 G HN 0.528 nan 8.290 nan 0.000 0.577 275 V N -0.184 119.839 119.914 0.182 0.000 2.769 275 V HA 0.625 4.745 4.120 0.000 0.000 0.312 275 V C 0.289 176.440 176.094 0.094 0.000 1.061 275 V CA -0.281 62.122 62.300 0.171 0.000 0.931 275 V CB 2.029 33.977 31.823 0.209 0.000 1.010 275 V HN 1.088 nan 8.190 nan 0.000 0.433 276 S N 3.282 119.032 115.700 0.084 0.000 2.693 276 S HA 0.310 4.780 4.470 0.000 0.000 0.276 276 S C 0.579 175.152 174.600 -0.045 0.000 1.192 276 S CA -0.318 57.871 58.200 -0.019 0.000 0.994 276 S CB 0.756 63.998 63.200 0.069 0.000 1.012 276 S HN 0.753 nan 8.310 nan 0.000 0.550 277 W N 0.897 122.153 121.300 -0.074 0.000 2.325 277 W HA -0.142 4.518 4.660 0.000 0.000 0.299 277 W C 2.673 178.943 176.519 -0.416 0.000 1.215 277 W CA 1.255 58.379 57.345 -0.368 0.000 1.244 277 W CB -0.413 28.904 29.460 -0.239 0.000 1.140 277 W HN 0.872 nan 8.180 nan 0.000 0.523 278 S N -0.675 115.062 115.700 0.061 0.000 2.556 278 S HA 0.462 4.932 4.470 0.000 0.000 0.216 278 S C 0.916 175.541 174.600 0.042 0.000 0.970 278 S CA -0.084 58.130 58.200 0.024 0.000 0.912 278 S CB -0.549 62.687 63.200 0.059 0.000 0.790 278 S HN 0.139 nan 8.310 nan 0.000 0.504 279 A N 3.164 126.025 122.820 0.069 0.000 2.565 279 A HA 0.345 4.665 4.320 0.000 0.000 0.237 279 A C -0.951 176.703 177.584 0.116 0.000 1.053 279 A CA -0.864 51.237 52.037 0.106 0.000 0.755 279 A CB -0.146 18.944 19.000 0.150 0.000 0.980 279 A HN 0.299 nan 8.150 nan 0.000 0.506 280 P HA -0.111 nan 4.420 nan 0.000 0.220 280 P C 0.468 177.856 177.300 0.147 0.000 1.148 280 P CA 1.480 64.651 63.100 0.118 0.000 0.803 280 P CB 0.082 31.830 31.700 0.080 0.000 0.782 281 D N -2.294 118.191 120.400 0.142 0.000 2.325 281 D HA -0.098 4.542 4.640 0.000 0.000 0.225 281 D C 1.576 177.896 176.300 0.034 0.000 1.096 281 D CA -0.420 53.657 54.000 0.128 0.000 0.844 281 D CB -1.114 39.834 40.800 0.247 0.000 0.925 281 D HN 0.153 nan 8.370 nan 0.000 0.513 282 Y N 1.484 121.725 120.300 -0.098 0.000 2.030 282 Y HA -0.321 4.229 4.550 0.000 0.000 0.272 282 Y C 1.463 177.154 175.900 -0.349 0.000 1.185 282 Y CA 1.946 59.882 58.100 -0.273 0.000 1.120 282 Y CB -0.595 37.589 38.460 -0.460 0.000 0.955 282 Y HN -0.104 nan 8.280 nan 0.000 0.495 283 F N -1.053 118.829 119.950 -0.113 0.000 2.186 283 F HA -0.167 4.360 4.527 0.000 0.000 0.299 283 F C 2.445 178.060 175.800 -0.307 0.000 1.090 283 F CA 1.354 59.215 58.000 -0.232 0.000 1.307 283 F CB -1.161 37.817 39.000 -0.035 0.000 1.019 283 F HN -0.099 nan 8.300 nan 0.000 0.489 284 V N 0.020 119.852 119.914 -0.136 0.000 2.490 284 V HA -0.303 3.817 4.120 0.000 0.000 0.250 284 V C 2.560 178.235 176.094 -0.698 0.000 1.061 284 V CA 1.666 63.783 62.300 -0.305 0.000 1.064 284 V CB -1.299 30.381 31.823 -0.238 0.000 0.670 284 V HN 0.369 nan 8.190 nan 0.000 0.461 285 A N -0.240 122.024 122.820 -0.927 0.000 1.902 285 A HA -0.128 4.192 4.320 0.000 0.000 0.217 285 A C 2.197 179.446 177.584 -0.559 0.000 1.181 285 A CA 1.624 52.893 52.037 -1.279 0.000 0.623 285 A CB -0.461 18.084 19.000 -0.758 0.000 0.818 285 A HN 0.490 nan 8.150 nan 0.000 0.443 286 L N -0.895 120.069 121.223 -0.431 0.000 2.093 286 L HA -0.170 4.170 4.340 0.000 0.000 0.208 286 L C 3.095 179.878 176.870 -0.146 0.000 1.085 286 L CA 0.965 55.656 54.840 -0.248 0.000 0.755 286 L CB -0.647 41.242 42.059 -0.283 0.000 0.904 286 L HN 0.464 nan 8.230 nan 0.000 0.435 287 A N -0.072 122.644 122.820 -0.174 0.000 1.902 287 A HA -0.194 4.126 4.320 0.000 0.000 0.217 287 A C 2.337 179.874 177.584 -0.079 0.000 1.181 287 A CA 2.355 54.327 52.037 -0.108 0.000 0.623 287 A CB -0.846 18.085 19.000 -0.116 0.000 0.818 287 A HN 0.388 nan 8.150 nan 0.000 0.443 288 T N -0.545 113.921 114.554 -0.147 0.000 2.904 288 T HA -0.139 4.211 4.350 0.000 0.000 0.267 288 T C 2.022 176.843 174.700 0.203 0.000 1.059 288 T CA 1.328 63.426 62.100 -0.003 0.000 1.137 288 T CB -0.198 68.568 68.868 -0.169 0.000 0.879 288 T HN 0.624 nan 8.240 nan 0.000 0.467 289 Q N 0.866 120.771 119.800 0.175 0.000 2.050 289 Q HA -0.113 4.227 4.340 0.000 0.000 0.202 289 Q C 2.521 178.538 176.000 0.028 0.000 0.980 289 Q CA 1.582 57.403 55.803 0.031 0.000 0.840 289 Q CB -0.297 28.363 28.738 -0.130 0.000 0.898 289 Q HN 0.546 nan 8.270 nan 0.000 0.424 290 A N 0.579 123.414 122.820 0.024 0.000 1.972 290 A HA -0.130 4.190 4.320 0.000 0.000 0.219 290 A C 1.956 179.580 177.584 0.067 0.000 1.169 290 A CA 0.943 53.002 52.037 0.037 0.000 0.635 290 A CB -0.522 18.488 19.000 0.015 0.000 0.810 290 A HN 0.484 nan 8.150 nan 0.000 0.446 291 I N -0.584 120.033 120.570 0.078 0.000 2.394 291 I HA -0.184 3.986 4.170 0.000 0.000 0.251 291 I C 2.144 178.338 176.117 0.128 0.000 1.136 291 I CA 0.931 62.287 61.300 0.094 0.000 1.425 291 I CB 0.035 38.092 38.000 0.094 0.000 1.079 291 I HN 0.179 nan 8.210 nan 0.000 0.425 292 V N 0.273 120.285 119.914 0.164 0.000 2.446 292 V HA 0.123 4.243 4.120 0.000 0.000 0.244 292 V C 1.446 177.653 176.094 0.188 0.000 1.039 292 V CA 0.972 63.379 62.300 0.178 0.000 1.045 292 V CB -1.255 30.713 31.823 0.242 0.000 0.681 292 V HN 0.653 nan 8.190 nan 0.000 0.459 293 G N 0.689 109.591 108.800 0.170 0.000 2.641 293 G HA2 -0.277 3.683 3.960 0.000 0.000 0.254 293 G HA3 -0.277 3.683 3.960 0.000 0.000 0.254 293 G C -0.406 174.696 174.900 0.337 0.000 1.315 293 G CA 0.370 45.589 45.100 0.199 0.000 0.907 293 G HN 0.599 nan 8.290 nan 0.000 0.572 294 N N -1.765 117.097 118.700 0.269 0.000 2.531 294 N HA 0.752 5.492 4.740 0.000 0.000 0.290 294 N C -0.994 174.498 175.510 -0.030 0.000 1.257 294 N CA -0.253 52.916 53.050 0.199 0.000 0.863 294 N CB 2.062 40.615 38.487 0.110 0.000 1.320 294 N HN 0.957 nan 8.380 nan 0.000 0.538 295 W N 0.540 121.460 121.300 -0.633 0.000 3.571 295 W HA 0.334 4.994 4.660 -0.000 0.000 0.294 295 W C -2.378 173.863 176.519 -0.464 0.000 1.257 295 W CA -0.438 56.507 57.345 -0.666 0.000 1.206 295 W CB 1.247 30.007 29.460 -1.166 0.000 1.325 295 W HN 0.334 nan 8.180 nan 0.000 0.546 296 D N 5.088 124.719 120.400 -1.283 0.000 2.757 296 D HA 0.213 4.853 4.640 0.000 0.000 0.249 296 D C 0.915 176.236 176.300 -1.631 0.000 1.168 296 D CA -0.447 52.834 54.000 -1.198 0.000 0.870 296 D CB 2.120 42.583 40.800 -0.562 0.000 1.411 296 D HN 0.731 nan 8.370 nan 0.000 0.525 297 R N 2.796 122.329 120.500 -1.610 0.000 2.140 297 R HA -0.254 4.086 4.340 0.000 0.000 0.250 297 R C 1.533 177.585 176.300 -0.413 0.000 1.150 297 R CA 2.470 58.023 56.100 -0.911 0.000 0.966 297 R CB 0.048 30.125 30.300 -0.370 0.000 0.869 297 R HN 0.474 nan 8.270 nan 0.000 0.445 298 A N 0.084 122.689 122.820 -0.359 0.000 1.887 298 A HA 0.048 4.369 4.320 0.000 0.000 0.212 298 A C 1.941 179.412 177.584 -0.189 0.000 1.198 298 A CA 0.518 52.435 52.037 -0.199 0.000 0.628 298 A CB 0.023 18.934 19.000 -0.147 0.000 0.847 298 A HN 0.228 nan 8.150 nan 0.000 0.449 299 I N -0.871 119.550 120.570 -0.247 0.000 2.716 299 I HA 0.143 4.313 4.170 0.000 0.000 0.259 299 I C 1.669 177.683 176.117 -0.173 0.000 1.172 299 I CA 1.442 62.632 61.300 -0.185 0.000 1.478 299 I CB -1.795 36.102 38.000 -0.171 0.000 1.104 299 I HN 0.522 nan 8.210 nan 0.000 0.439 300 G N 1.399 110.026 108.800 -0.290 0.000 2.475 300 G HA2 -0.287 3.673 3.960 0.000 0.000 0.223 300 G HA3 -0.287 3.673 3.960 0.000 0.000 0.223 300 G C 0.673 175.524 174.900 -0.081 0.000 1.201 300 G CA 0.504 45.530 45.100 -0.123 0.000 0.962 300 G HN 0.266 nan 8.290 nan 0.000 0.586 301 T N -2.202 112.394 114.554 0.071 0.000 2.990 301 T HA 0.481 4.831 4.350 0.000 0.000 0.250 301 T C 2.392 177.115 174.700 0.039 0.000 1.041 301 T CA 1.683 63.836 62.100 0.088 0.000 1.010 301 T CB 0.547 69.506 68.868 0.152 0.000 1.003 301 T HN 2.824 nan 8.240 nan 0.000 0.499 302 G N 0.788 109.599 108.800 0.019 0.000 2.143 302 G HA2 -0.188 3.772 3.960 0.000 0.000 0.248 302 G HA3 -0.188 3.772 3.960 0.000 0.000 0.248 302 G C 0.074 174.991 174.900 0.029 0.000 0.991 302 G CA 0.253 45.361 45.100 0.013 0.000 0.689 302 G HN 0.787 nan 8.290 nan 0.000 0.522 303 T N -0.366 114.213 114.554 0.041 0.000 2.900 303 T HA 0.435 4.785 4.350 0.000 0.000 0.295 303 T C 1.110 175.835 174.700 0.042 0.000 1.044 303 T CA -0.024 62.103 62.100 0.045 0.000 0.995 303 T CB 1.640 70.544 68.868 0.059 0.000 1.072 303 T HN 0.155 nan 8.240 nan 0.000 0.473 304 N N 1.350 120.072 118.700 0.035 0.000 2.166 304 N HA -0.068 4.672 4.740 0.000 0.000 0.186 304 N C -0.030 175.502 175.510 0.037 0.000 1.019 304 N CA 0.745 53.814 53.050 0.032 0.000 0.856 304 N CB 0.261 38.764 38.487 0.026 0.000 0.993 304 N HN 0.370 nan 8.380 nan 0.000 0.426 305 S N 1.724 117.449 115.700 0.040 0.000 2.640 305 S HA 0.454 4.924 4.470 0.000 0.000 0.320 305 S C -2.556 172.075 174.600 0.053 0.000 1.097 305 S CA -0.993 57.232 58.200 0.042 0.000 1.092 305 S CB 2.137 65.358 63.200 0.034 0.000 0.988 305 S HN 0.170 nan 8.310 nan 0.000 0.470 306 P HA 0.234 nan 4.420 nan 0.000 0.275 306 P C -0.049 177.284 177.300 0.055 0.000 1.228 306 P CA -0.468 62.676 63.100 0.074 0.000 0.786 306 P CB 0.533 32.282 31.700 0.081 0.000 0.927 307 S N 2.487 118.227 115.700 0.066 0.000 2.608 307 S HA 0.228 4.698 4.470 0.000 0.000 0.261 307 S C -1.689 172.917 174.600 0.011 0.000 1.314 307 S CA -0.792 57.437 58.200 0.047 0.000 0.992 307 S CB -0.045 63.196 63.200 0.068 0.000 0.935 307 S HN 0.223 nan 8.310 nan 0.000 0.564 308 P HA -0.053 nan 4.420 nan 0.000 0.218 308 P C 1.606 178.863 177.300 -0.071 0.000 1.149 308 P CA 0.409 63.490 63.100 -0.032 0.000 0.817 308 P CB -0.041 31.644 31.700 -0.024 0.000 0.785 309 L N -0.079 121.098 121.223 -0.076 0.000 2.017 309 L HA -0.078 4.262 4.340 0.000 0.000 0.208 309 L C 2.194 178.970 176.870 -0.157 0.000 1.073 309 L CA 2.179 56.934 54.840 -0.142 0.000 0.745 309 L CB -1.597 40.345 42.059 -0.194 0.000 0.894 309 L HN -0.113 nan 8.230 nan 0.000 0.432 310 A N -0.896 121.879 122.820 -0.076 0.000 1.902 310 A HA -0.143 4.177 4.320 0.000 0.000 0.217 310 A C 2.280 179.647 177.584 -0.362 0.000 1.181 310 A CA 2.060 53.936 52.037 -0.269 0.000 0.623 310 A CB -1.191 17.802 19.000 -0.012 0.000 0.818 310 A HN 0.339 nan 8.150 nan 0.000 0.443 311 V N -0.149 119.669 119.914 -0.160 0.000 2.261 311 V HA -0.276 3.844 4.120 0.000 0.000 0.246 311 V C 3.094 179.089 176.094 -0.164 0.000 1.047 311 V CA 2.088 64.320 62.300 -0.114 0.000 1.015 311 V CB -1.292 30.498 31.823 -0.055 0.000 0.642 311 V HN 0.632 nan 8.190 nan 0.000 0.446 312 A N -0.046 122.669 122.820 -0.175 0.000 1.883 312 A HA -0.195 4.125 4.320 0.000 0.000 0.217 312 A C 2.445 179.876 177.584 -0.255 0.000 1.186 312 A CA 2.380 54.313 52.037 -0.173 0.000 0.624 312 A CB -0.953 17.952 19.000 -0.158 0.000 0.822 312 A HN 0.619 nan 8.150 nan 0.000 0.444 313 A N 0.199 122.759 122.820 -0.433 0.000 1.917 313 A HA -0.160 4.160 4.320 0.000 0.000 0.219 313 A C 2.502 179.724 177.584 -0.604 0.000 1.182 313 A CA 2.658 54.274 52.037 -0.701 0.000 0.633 313 A CB -0.964 17.218 19.000 -1.364 0.000 0.819 313 A HN 1.139 nan 8.150 nan 0.000 0.448 314 S N -0.899 114.533 115.700 -0.447 0.000 2.496 314 S HA 0.042 4.512 4.470 0.000 0.000 0.224 314 S C 0.950 175.565 174.600 0.025 0.000 0.996 314 S CA 0.051 58.258 58.200 0.012 0.000 0.927 314 S CB -0.275 63.030 63.200 0.176 0.000 0.774 314 S HN 0.667 nan 8.310 nan 0.000 0.524 315 Q N 2.282 122.055 119.800 -0.046 0.000 2.443 315 Q HA 0.182 4.522 4.340 0.000 0.000 0.232 315 Q C -0.196 175.807 176.000 0.005 0.000 1.026 315 Q CA -0.205 55.590 55.803 -0.013 0.000 0.924 315 Q CB 0.130 28.847 28.738 -0.034 0.000 1.256 315 Q HN 0.674 nan 8.270 nan 0.000 0.519 316 N N 0.165 118.873 118.700 0.013 0.000 2.726 316 N HA -0.304 4.436 4.740 0.000 0.000 0.287 316 N C 0.488 176.021 175.510 0.039 0.000 1.052 316 N CA 0.884 53.946 53.050 0.020 0.000 0.805 316 N CB -1.510 36.982 38.487 0.009 0.000 0.944 316 N HN 1.033 nan 8.380 nan 0.000 0.574 317 G N -0.627 108.207 108.800 0.056 0.000 2.284 317 G HA2 -0.185 3.775 3.960 0.000 0.000 0.247 317 G HA3 -0.185 3.775 3.960 0.000 0.000 0.247 317 G C 0.061 175.047 174.900 0.143 0.000 1.012 317 G CA 1.173 46.321 45.100 0.080 0.000 0.618 317 G HN 2.511 nan 8.290 nan 0.000 0.521 318 S N -2.429 113.354 115.700 0.139 0.000 2.922 318 S HA -0.029 4.441 4.470 0.000 0.000 0.854 318 S C 0.302 174.972 174.600 0.116 0.000 0.921 318 S CA 0.433 58.740 58.200 0.179 0.000 1.418 318 S CB -1.079 62.321 63.200 0.333 0.000 1.015 318 S HN 1.308 nan 8.310 nan 0.000 0.230 319 L N 1.376 122.538 121.223 -0.101 0.000 2.616 319 L HA 0.675 5.015 4.340 0.000 0.000 0.229 319 L C 1.158 177.618 176.870 -0.684 0.000 1.110 319 L CA 0.779 55.476 54.840 -0.238 0.000 0.884 319 L CB -0.105 41.837 42.059 -0.195 0.000 1.115 319 L HN 1.152 nan 8.230 nan 0.000 0.481 320 A N -1.033 121.326 122.820 -0.767 0.000 2.483 320 A HA 0.395 4.715 4.320 0.000 0.000 0.294 320 A C -0.527 177.027 177.584 -0.051 0.000 1.077 320 A CA -0.539 51.067 52.037 -0.719 0.000 0.633 320 A CB 0.487 19.385 19.000 -0.169 0.000 1.318 320 A HN -0.096 nan 8.150 nan 0.000 0.455 321 N N 0.014 118.744 118.700 0.050 0.000 2.409 321 N HA 0.192 4.932 4.740 0.000 0.000 0.174 321 N C 0.240 175.665 175.510 -0.142 0.000 1.037 321 N CA 1.397 54.462 53.050 0.024 0.000 0.898 321 N CB 0.308 38.800 38.487 0.007 0.000 1.010 321 N HN 1.185 nan 8.380 nan 0.000 0.445 322 S N -1.236 114.468 115.700 0.005 0.000 2.633 322 S HA 0.467 4.937 4.470 0.000 0.000 0.271 322 S C -1.878 172.810 174.600 0.146 0.000 1.112 322 S CA -1.089 57.088 58.200 -0.038 0.000 0.828 322 S CB 0.698 63.796 63.200 -0.169 0.000 1.086 322 S HN 0.191 nan 8.310 nan 0.000 0.461 323 Y N -0.426 120.002 120.300 0.214 0.000 2.562 323 Y HA 0.865 5.415 4.550 0.000 0.000 0.345 323 Y C -0.949 175.060 175.900 0.182 0.000 1.045 323 Y CA -1.555 56.627 58.100 0.135 0.000 1.028 323 Y CB 1.576 40.100 38.460 0.107 0.000 1.297 323 Y HN 1.039 nan 8.280 nan 0.000 0.463 324 M N 3.228 123.134 119.600 0.510 0.000 2.224 324 M HA 0.537 5.017 4.480 0.000 0.000 0.281 324 M C -1.632 174.927 176.300 0.430 0.000 1.025 324 M CA -0.335 55.234 55.300 0.448 0.000 0.954 324 M CB 1.902 34.766 32.600 0.440 0.000 1.639 324 M HN 0.841 nan 8.290 nan 0.000 0.461 325 S N 4.570 120.434 115.700 0.273 0.000 2.565 325 S HA 0.656 5.126 4.470 0.000 0.000 0.276 325 S C -0.843 173.778 174.600 0.035 0.000 1.326 325 S CA -0.295 57.923 58.200 0.031 0.000 1.045 325 S CB 0.332 63.484 63.200 -0.081 0.000 0.918 325 S HN 0.511 nan 8.310 nan 0.000 0.505 326 F N -0.316 119.517 119.950 -0.196 0.000 2.613 326 F HA 0.829 5.356 4.527 0.000 0.000 0.310 326 F C -0.486 175.114 175.800 -0.332 0.000 1.085 326 F CA -1.015 56.870 58.000 -0.191 0.000 0.945 326 F CB 1.548 40.499 39.000 -0.082 0.000 1.298 326 F HN 0.398 nan 8.300 nan 0.000 0.455 327 S N 1.311 116.997 115.700 -0.022 0.000 2.750 327 S HA 0.612 5.082 4.470 0.000 0.000 0.276 327 S C -1.469 173.149 174.600 0.031 0.000 1.165 327 S CA -0.285 57.894 58.200 -0.034 0.000 1.047 327 S CB 0.980 64.135 63.200 -0.074 0.000 1.056 327 S HN 0.881 nan 8.310 nan 0.000 0.481 328 T N 3.736 118.331 114.554 0.069 0.000 2.824 328 T HA 0.652 5.002 4.350 0.000 0.000 0.280 328 T C -0.509 173.964 174.700 -0.378 0.000 0.995 328 T CA -0.527 61.483 62.100 -0.151 0.000 1.009 328 T CB 1.614 70.430 68.868 -0.087 0.000 0.955 328 T HN 0.474 nan 8.240 nan 0.000 0.452 329 S N 1.407 116.633 115.700 -0.790 0.000 2.536 329 S HA 0.759 5.229 4.470 0.000 0.000 0.298 329 S C -1.483 172.196 174.600 -1.534 0.000 1.083 329 S CA -0.667 56.861 58.200 -1.120 0.000 0.995 329 S CB 0.829 63.222 63.200 -1.345 0.000 1.058 329 S HN 0.573 nan 8.310 nan 0.000 0.488 330 Y N -0.174 119.770 120.300 -0.593 0.000 2.634 330 Y HA 0.591 5.141 4.550 0.000 0.000 0.340 330 Y C 1.089 176.957 175.900 -0.054 0.000 1.058 330 Y CA -1.029 56.966 58.100 -0.175 0.000 1.081 330 Y CB 0.804 39.264 38.460 0.001 0.000 1.295 330 Y HN 0.692 nan 8.280 nan 0.000 0.487 331 A N 0.230 123.348 122.820 0.496 0.000 1.940 331 A HA -0.189 4.131 4.320 0.000 0.000 0.219 331 A C 1.030 178.750 177.584 0.227 0.000 1.176 331 A CA 2.410 54.701 52.037 0.422 0.000 0.631 331 A CB -0.654 18.537 19.000 0.319 0.000 0.814 331 A HN 0.799 nan 8.150 nan 0.000 0.446 332 D N -2.681 117.834 120.400 0.192 0.000 2.469 332 D HA 0.366 5.006 4.640 0.000 0.000 0.215 332 D C 0.281 176.675 176.300 0.157 0.000 1.154 332 D CA 0.589 54.674 54.000 0.142 0.000 0.832 332 D CB 0.088 40.950 40.800 0.105 0.000 1.008 332 D HN 0.199 nan 8.370 nan 0.000 0.506 333 S N -1.748 114.074 115.700 0.202 0.000 2.661 333 S HA 0.745 5.215 4.470 0.000 0.000 0.268 333 S C -1.382 173.386 174.600 0.279 0.000 1.162 333 S CA -0.229 58.132 58.200 0.268 0.000 0.817 333 S CB 1.280 64.682 63.200 0.337 0.000 1.141 333 S HN 0.479 nan 8.310 nan 0.000 0.477 334 G N 0.514 109.513 108.800 0.332 0.000 2.632 334 G HA2 0.586 4.546 3.960 0.000 0.000 0.292 334 G HA3 0.586 4.546 3.960 0.000 0.000 0.292 334 G C -2.360 172.736 174.900 0.327 0.000 1.465 334 G CA -0.613 44.624 45.100 0.228 0.000 0.824 334 G HN 0.734 nan 8.290 nan 0.000 0.509 335 L N -0.150 121.256 121.223 0.306 0.000 2.381 335 L HA 0.751 5.091 4.340 0.000 0.000 0.268 335 L C -1.268 175.835 176.870 0.388 0.000 0.997 335 L CA -0.709 54.369 54.840 0.396 0.000 0.818 335 L CB 2.781 45.102 42.059 0.436 0.000 1.310 335 L HN 0.687 nan 8.230 nan 0.000 0.416 336 W N 2.760 124.090 121.300 0.051 0.000 2.957 336 W HA 0.687 5.347 4.660 0.000 0.000 0.336 336 W C -0.239 176.003 176.519 -0.462 0.000 1.087 336 W CA -0.021 57.197 57.345 -0.212 0.000 1.235 336 W CB 2.038 31.462 29.460 -0.060 0.000 1.399 336 W HN 0.635 nan 8.180 nan 0.000 0.480 337 G N 3.248 111.263 108.800 -1.308 0.000 2.393 337 G HA2 0.439 4.399 3.960 0.000 0.000 0.264 337 G HA3 0.439 4.399 3.960 0.000 0.000 0.264 337 G C -2.094 172.305 174.900 -0.835 0.000 1.221 337 G CA -0.999 43.593 45.100 -0.847 0.000 0.912 337 G HN 0.500 nan 8.290 nan 0.000 0.483 338 M N 0.204 119.839 119.600 0.057 0.000 2.395 338 M HA 0.742 5.222 4.480 0.000 0.000 0.307 338 M C -1.964 174.731 176.300 0.658 0.000 1.091 338 M CA -1.085 54.401 55.300 0.310 0.000 0.919 338 M CB 1.908 34.582 32.600 0.123 0.000 1.662 338 M HN 0.640 nan 8.290 nan 0.000 0.440 339 Y N 5.715 126.340 120.300 0.541 0.000 2.331 339 Y HA 0.777 5.327 4.550 0.000 0.000 0.338 339 Y C -1.571 174.489 175.900 0.266 0.000 0.976 339 Y CA -1.250 57.086 58.100 0.394 0.000 1.137 339 Y CB 0.766 39.502 38.460 0.459 0.000 1.172 339 Y HN 0.696 nan 8.280 nan 0.000 0.478 340 I N 6.444 126.830 120.570 -0.306 0.000 2.530 340 I HA 0.544 4.714 4.170 0.000 0.000 0.297 340 I C -1.118 174.689 176.117 -0.516 0.000 1.011 340 I CA -1.246 59.881 61.300 -0.288 0.000 1.107 340 I CB 2.060 39.997 38.000 -0.105 0.000 1.285 340 I HN 0.280 nan 8.210 nan 0.000 0.436 341 V N 3.676 123.366 119.914 -0.373 0.000 2.483 341 V HA 0.537 4.657 4.120 0.000 0.000 0.297 341 V C 0.036 176.008 176.094 -0.204 0.000 1.027 341 V CA -0.399 61.659 62.300 -0.403 0.000 0.855 341 V CB 1.869 33.483 31.823 -0.349 0.000 0.995 341 V HN 0.938 nan 8.190 nan 0.000 0.424 342 T N -0.189 114.259 114.554 -0.175 0.000 2.926 342 T HA 0.495 4.845 4.350 0.000 0.000 0.289 342 T C -0.771 173.982 174.700 0.088 0.000 1.054 342 T CA -0.745 61.378 62.100 0.038 0.000 1.015 342 T CB 2.134 71.037 68.868 0.057 0.000 1.167 342 T HN 0.536 nan 8.240 nan 0.000 0.526 343 D N 0.445 121.025 120.400 0.300 0.000 2.295 343 D HA 0.218 4.858 4.640 0.000 0.000 0.248 343 D C 1.004 177.288 176.300 -0.027 0.000 1.154 343 D CA -0.181 53.828 54.000 0.015 0.000 0.857 343 D CB 1.392 42.064 40.800 -0.215 0.000 1.117 343 D HN 0.520 nan 8.370 nan 0.000 0.468 344 S N 3.568 119.247 115.700 -0.036 0.000 2.402 344 S HA -0.155 4.316 4.470 0.000 0.000 0.233 344 S C 1.383 175.954 174.600 -0.049 0.000 1.030 344 S CA 0.964 59.142 58.200 -0.037 0.000 1.003 344 S CB 0.057 63.236 63.200 -0.035 0.000 0.813 344 S HN 0.593 nan 8.310 nan 0.000 0.477 345 N N 0.126 118.784 118.700 -0.071 0.000 2.415 345 N HA 0.084 4.824 4.740 0.000 0.000 0.174 345 N C 1.457 176.904 175.510 -0.106 0.000 1.048 345 N CA 0.527 53.532 53.050 -0.075 0.000 0.895 345 N CB -0.042 38.405 38.487 -0.066 0.000 1.036 345 N HN 0.227 nan 8.380 nan 0.000 0.449 346 E N 0.051 120.137 120.200 -0.190 0.000 2.364 346 E HA 0.128 4.478 4.350 0.000 0.000 0.196 346 E C -0.316 176.126 176.600 -0.265 0.000 0.990 346 E CA 0.429 56.666 56.400 -0.272 0.000 0.886 346 E CB 0.204 29.657 29.700 -0.412 0.000 0.866 346 E HN 0.447 nan 8.360 nan 0.000 0.493 347 H N -0.396 118.660 119.070 -0.023 0.000 2.472 347 H HA 0.339 4.895 4.556 0.000 0.000 0.338 347 H C -0.399 174.906 175.328 -0.037 0.000 1.133 347 H CA -0.911 55.122 56.048 -0.025 0.000 1.216 347 H CB 0.962 30.712 29.762 -0.020 0.000 1.497 347 H HN -0.141 nan 8.280 nan 0.000 0.500 348 N N 3.188 121.951 118.700 0.104 0.000 2.558 348 N HA 0.002 4.742 4.740 0.000 0.000 0.233 348 N C 0.688 176.195 175.510 -0.006 0.000 1.038 348 N CA -0.094 52.968 53.050 0.019 0.000 0.934 348 N CB 0.516 39.002 38.487 -0.001 0.000 1.175 348 N HN 0.433 nan 8.380 nan 0.000 0.512 349 V N 3.998 123.901 119.914 -0.018 0.000 2.313 349 V HA -0.308 3.812 4.120 0.000 0.000 0.253 349 V C 2.558 178.604 176.094 -0.079 0.000 1.070 349 V CA 1.864 64.136 62.300 -0.046 0.000 1.057 349 V CB -0.570 31.228 31.823 -0.040 0.000 0.653 349 V HN 0.691 nan 8.190 nan 0.000 0.450 350 R N -0.469 119.970 120.500 -0.103 0.000 2.117 350 R HA -0.180 4.160 4.340 0.000 0.000 0.243 350 R C 2.257 178.504 176.300 -0.088 0.000 1.143 350 R CA 1.729 57.741 56.100 -0.146 0.000 0.968 350 R CB -0.291 29.897 30.300 -0.186 0.000 0.863 350 R HN 0.505 nan 8.270 nan 0.000 0.444 351 L N -0.063 121.121 121.223 -0.066 0.000 2.046 351 L HA -0.196 4.144 4.340 0.000 0.000 0.208 351 L C 2.477 179.293 176.870 -0.089 0.000 1.077 351 L CA 0.798 55.603 54.840 -0.058 0.000 0.747 351 L CB -0.444 41.588 42.059 -0.044 0.000 0.896 351 L HN 0.247 nan 8.230 nan 0.000 0.432 352 I N -0.643 119.860 120.570 -0.111 0.000 2.439 352 I HA -0.152 4.018 4.170 0.000 0.000 0.251 352 I C 2.197 178.213 176.117 -0.168 0.000 1.139 352 I CA 1.190 62.400 61.300 -0.150 0.000 1.438 352 I CB -0.032 37.880 38.000 -0.147 0.000 1.085 352 I HN -0.132 nan 8.210 nan 0.000 0.427 353 V N 1.195 121.030 119.914 -0.131 0.000 2.343 353 V HA -0.306 3.814 4.120 0.000 0.000 0.247 353 V C 2.180 178.199 176.094 -0.125 0.000 1.051 353 V CA 2.420 64.640 62.300 -0.134 0.000 1.036 353 V CB -1.167 30.612 31.823 -0.072 0.000 0.654 353 V HN 0.510 nan 8.190 nan 0.000 0.451 354 N N -0.234 118.429 118.700 -0.062 0.000 2.061 354 N HA -0.209 4.531 4.740 0.000 0.000 0.193 354 N C 1.831 177.273 175.510 -0.114 0.000 1.030 354 N CA 1.412 54.441 53.050 -0.033 0.000 0.856 354 N CB -0.131 38.355 38.487 -0.000 0.000 1.023 354 N HN 0.446 nan 8.380 nan 0.000 0.424 355 E N 0.893 120.998 120.200 -0.157 0.000 2.110 355 E HA -0.120 4.230 4.350 0.000 0.000 0.193 355 E C 2.074 178.493 176.600 -0.302 0.000 0.988 355 E CA 0.694 56.974 56.400 -0.201 0.000 0.804 355 E CB -0.174 29.399 29.700 -0.212 0.000 0.745 355 E HN 0.514 nan 8.360 nan 0.000 0.458 356 I N 0.789 121.112 120.570 -0.412 0.000 2.252 356 I HA -0.254 3.916 4.170 0.000 0.000 0.245 356 I C 2.439 178.111 176.117 -0.743 0.000 1.102 356 I CA 0.838 61.731 61.300 -0.678 0.000 1.385 356 I CB -0.309 37.223 38.000 -0.780 0.000 1.064 356 I HN 0.044 nan 8.210 nan 0.000 0.414 357 L N 0.671 121.615 121.223 -0.465 0.000 2.083 357 L HA -0.219 4.121 4.340 0.000 0.000 0.209 357 L C 2.639 179.462 176.870 -0.079 0.000 1.083 357 L CA 1.398 56.108 54.840 -0.215 0.000 0.752 357 L CB -0.652 41.372 42.059 -0.059 0.000 0.899 357 L HN 0.250 nan 8.230 nan 0.000 0.433 358 K N 0.523 120.856 120.400 -0.111 0.000 2.097 358 K HA -0.265 4.055 4.320 0.000 0.000 0.206 358 K C 2.060 178.642 176.600 -0.030 0.000 1.049 358 K CA 1.755 58.009 56.287 -0.056 0.000 0.933 358 K CB 0.094 32.550 32.500 -0.073 0.000 0.717 358 K HN 0.111 nan 8.250 nan 0.000 0.442 359 E N -0.089 120.055 120.200 -0.094 0.000 2.072 359 E HA -0.169 4.181 4.350 0.000 0.000 0.191 359 E C 1.558 178.256 176.600 0.164 0.000 0.985 359 E CA 1.401 57.786 56.400 -0.025 0.000 0.801 359 E CB -0.231 29.388 29.700 -0.134 0.000 0.750 359 E HN 0.362 nan 8.360 nan 0.000 0.452 360 W N 1.205 122.516 121.300 0.019 0.000 2.358 360 W HA -0.040 4.620 4.660 0.000 0.000 0.303 360 W C 1.960 178.493 176.519 0.024 0.000 1.208 360 W CA 1.142 58.522 57.345 0.057 0.000 1.274 360 W CB -0.694 28.811 29.460 0.076 0.000 1.138 360 W HN 0.186 nan 8.180 nan 0.000 0.515 361 K N -0.145 120.393 120.400 0.229 0.000 2.211 361 K HA -0.143 4.177 4.320 0.000 0.000 0.203 361 K C 2.080 178.731 176.600 0.084 0.000 1.050 361 K CA 1.116 57.474 56.287 0.118 0.000 0.945 361 K CB -0.278 32.265 32.500 0.071 0.000 0.732 361 K HN 0.012 nan 8.250 nan 0.000 0.451 362 R N 1.405 121.957 120.500 0.087 0.000 2.081 362 R HA -0.105 4.235 4.340 0.000 0.000 0.235 362 R C 2.073 178.416 176.300 0.073 0.000 1.131 362 R CA 1.305 57.442 56.100 0.063 0.000 0.960 362 R CB -0.180 30.152 30.300 0.054 0.000 0.856 362 R HN 0.120 nan 8.270 nan 0.000 0.436 363 I N 0.835 121.471 120.570 0.109 0.000 2.142 363 I HA -0.271 3.899 4.170 0.000 0.000 0.240 363 I C 2.315 178.473 176.117 0.069 0.000 1.078 363 I CA 1.439 62.800 61.300 0.101 0.000 1.343 363 I CB -0.358 37.731 38.000 0.147 0.000 1.046 363 I HN 0.176 nan 8.210 nan 0.000 0.405 364 K N 0.775 121.212 120.400 0.062 0.000 2.160 364 K HA -0.180 4.140 4.320 0.000 0.000 0.206 364 K C 2.101 178.713 176.600 0.020 0.000 1.047 364 K CA 1.907 58.209 56.287 0.024 0.000 0.930 364 K CB -0.242 32.263 32.500 0.009 0.000 0.720 364 K HN 0.411 nan 8.250 nan 0.000 0.450 365 S N -0.729 114.988 115.700 0.028 0.000 2.603 365 S HA 0.060 4.530 4.470 0.000 0.000 0.220 365 S C 1.351 175.963 174.600 0.020 0.000 0.967 365 S CA 0.593 58.805 58.200 0.019 0.000 0.920 365 S CB 0.182 63.393 63.200 0.019 0.000 0.773 365 S HN 0.460 nan 8.310 nan 0.000 0.529 366 G N 0.945 109.761 108.800 0.027 0.000 2.184 366 G HA2 -0.288 3.672 3.960 0.000 0.000 0.264 366 G HA3 -0.288 3.672 3.960 0.000 0.000 0.264 366 G C 0.218 175.133 174.900 0.025 0.000 0.975 366 G CA 0.379 45.494 45.100 0.025 0.000 0.642 366 G HN 0.525 nan 8.290 nan 0.000 0.536 367 K N 1.091 121.508 120.400 0.027 0.000 2.715 367 K HA 0.480 4.800 4.320 0.000 0.000 0.248 367 K C 0.807 177.425 176.600 0.029 0.000 1.276 367 K CA 0.207 56.509 56.287 0.024 0.000 1.209 367 K CB -0.652 31.860 32.500 0.021 0.000 1.509 367 K HN 0.737 nan 8.250 nan 0.000 0.261 368 I N -2.612 117.976 120.570 0.030 0.000 2.647 368 I HA 0.513 4.683 4.170 0.000 0.000 0.295 368 I C 0.008 176.140 176.117 0.025 0.000 1.078 368 I CA -1.146 60.174 61.300 0.033 0.000 1.048 368 I CB 2.261 40.287 38.000 0.043 0.000 1.239 368 I HN 0.041 nan 8.210 nan 0.000 0.421 369 S N 1.962 117.676 115.700 0.024 0.000 2.632 369 S HA 0.254 4.724 4.470 0.000 0.000 0.267 369 S C 0.356 174.966 174.600 0.017 0.000 1.276 369 S CA -0.362 57.849 58.200 0.019 0.000 0.998 369 S CB 1.464 64.674 63.200 0.018 0.000 0.953 369 S HN 0.704 nan 8.310 nan 0.000 0.547 370 D N 1.437 121.845 120.400 0.013 0.000 2.144 370 D HA -0.020 4.620 4.640 0.000 0.000 0.199 370 D C 2.200 178.506 176.300 0.010 0.000 0.984 370 D CA 1.737 55.742 54.000 0.009 0.000 0.834 370 D CB -0.863 39.942 40.800 0.007 0.000 0.955 370 D HN 0.694 nan 8.370 nan 0.000 0.465 371 A N 1.543 124.371 122.820 0.012 0.000 1.865 371 A HA -0.244 4.076 4.320 0.000 0.000 0.217 371 A C 2.044 179.638 177.584 0.016 0.000 1.191 371 A CA 2.079 54.124 52.037 0.014 0.000 0.623 371 A CB -0.758 18.252 19.000 0.016 0.000 0.826 371 A HN 0.467 nan 8.150 nan 0.000 0.444 372 E N -0.349 119.864 120.200 0.021 0.000 2.268 372 E HA -0.062 4.288 4.350 0.000 0.000 0.195 372 E C 1.615 178.228 176.600 0.022 0.000 0.995 372 E CA 1.195 57.611 56.400 0.027 0.000 0.836 372 E CB -0.391 29.331 29.700 0.036 0.000 0.763 372 E HN 0.326 nan 8.360 nan 0.000 0.491 373 V N 1.912 121.835 119.914 0.015 0.000 2.323 373 V HA -0.230 3.890 4.120 0.000 0.000 0.244 373 V C 1.903 177.994 176.094 -0.006 0.000 1.041 373 V CA 2.130 64.433 62.300 0.005 0.000 1.025 373 V CB -0.749 31.075 31.823 0.002 0.000 0.656 373 V HN 0.329 nan 8.190 nan 0.000 0.451 374 N N -0.389 118.308 118.700 -0.004 0.000 2.166 374 N HA -0.186 4.554 4.740 0.000 0.000 0.186 374 N C 2.109 177.615 175.510 -0.008 0.000 1.019 374 N CA 0.949 53.993 53.050 -0.011 0.000 0.856 374 N CB -0.130 38.355 38.487 -0.004 0.000 0.993 374 N HN 0.296 nan 8.380 nan 0.000 0.426 375 R N 1.025 121.528 120.500 0.004 0.000 2.073 375 R HA -0.083 4.257 4.340 0.000 0.000 0.234 375 R C 2.157 178.461 176.300 0.007 0.000 1.134 375 R CA 1.420 57.527 56.100 0.011 0.000 0.952 375 R CB -0.302 30.011 30.300 0.021 0.000 0.850 375 R HN 0.192 nan 8.270 nan 0.000 0.433 376 A N 1.558 124.382 122.820 0.007 0.000 1.883 376 A HA -0.189 4.131 4.320 0.000 0.000 0.217 376 A C 2.029 179.603 177.584 -0.018 0.000 1.186 376 A CA 1.651 53.690 52.037 0.004 0.000 0.624 376 A CB -0.344 18.660 19.000 0.007 0.000 0.822 376 A HN 0.326 nan 8.150 nan 0.000 0.444 377 K N -0.336 120.043 120.400 -0.035 0.000 2.097 377 K HA -0.043 4.277 4.320 0.000 0.000 0.206 377 K C 2.302 178.859 176.600 -0.073 0.000 1.049 377 K CA 1.075 57.319 56.287 -0.070 0.000 0.933 377 K CB -0.333 32.110 32.500 -0.095 0.000 0.717 377 K HN 0.448 nan 8.250 nan 0.000 0.442 378 A N 1.680 124.475 122.820 -0.042 0.000 1.873 378 A HA -0.225 4.095 4.320 0.000 0.000 0.215 378 A C 2.208 179.789 177.584 -0.004 0.000 1.186 378 A CA 1.341 53.365 52.037 -0.022 0.000 0.616 378 A CB -0.516 18.485 19.000 0.001 0.000 0.823 378 A HN 0.331 nan 8.150 nan 0.000 0.442 379 Q N -0.908 118.893 119.800 0.002 0.000 2.061 379 Q HA -0.211 4.129 4.340 0.000 0.000 0.204 379 Q C 2.040 178.048 176.000 0.013 0.000 0.984 379 Q CA 1.858 57.669 55.803 0.014 0.000 0.846 379 Q CB -0.255 28.494 28.738 0.019 0.000 0.902 379 Q HN 0.520 nan 8.270 nan 0.000 0.421 380 L N 1.264 122.488 121.223 0.001 0.000 2.017 380 L HA -0.188 4.152 4.340 0.000 0.000 0.208 380 L C 2.058 178.935 176.870 0.011 0.000 1.073 380 L CA 1.922 56.766 54.840 0.008 0.000 0.745 380 L CB -0.437 41.618 42.059 -0.007 0.000 0.894 380 L HN 0.092 nan 8.230 nan 0.000 0.432 381 K N -0.720 119.663 120.400 -0.028 0.000 2.063 381 K HA -0.180 4.140 4.320 0.000 0.000 0.208 381 K C 2.064 178.693 176.600 0.048 0.000 1.048 381 K CA 1.531 57.804 56.287 -0.023 0.000 0.928 381 K CB -0.424 32.033 32.500 -0.072 0.000 0.713 381 K HN 0.504 nan 8.250 nan 0.000 0.442 382 A N 1.418 124.264 122.820 0.044 0.000 1.858 382 A HA -0.120 4.200 4.320 0.000 0.000 0.216 382 A C 2.391 180.005 177.584 0.050 0.000 1.190 382 A CA 1.865 53.934 52.037 0.052 0.000 0.617 382 A CB -0.827 18.198 19.000 0.041 0.000 0.827 382 A HN 0.344 nan 8.150 nan 0.000 0.443 383 A N -0.330 122.518 122.820 0.047 0.000 1.908 383 A HA -0.095 4.225 4.320 0.000 0.000 0.218 383 A C 2.165 179.791 177.584 0.069 0.000 1.181 383 A CA 1.708 53.776 52.037 0.051 0.000 0.627 383 A CB -0.618 18.412 19.000 0.049 0.000 0.818 383 A HN 0.487 nan 8.150 nan 0.000 0.445 384 L N -1.578 119.696 121.223 0.086 0.000 2.179 384 L HA 0.004 4.344 4.340 0.000 0.000 0.208 384 L C 2.220 179.147 176.870 0.095 0.000 1.096 384 L CA 0.679 55.587 54.840 0.114 0.000 0.779 384 L CB -0.226 41.927 42.059 0.157 0.000 0.922 384 L HN 0.336 nan 8.230 nan 0.000 0.443 385 L N -1.614 119.660 121.223 0.085 0.000 2.445 385 L HA 0.067 4.407 4.340 0.000 0.000 0.207 385 L C 2.052 178.956 176.870 0.057 0.000 1.053 385 L CA 0.106 54.994 54.840 0.079 0.000 0.841 385 L CB -0.059 42.069 42.059 0.115 0.000 1.074 385 L HN 0.079 nan 8.230 nan 0.000 0.479 386 L N 0.161 121.416 121.223 0.054 0.000 2.465 386 L HA -0.060 4.280 4.340 0.000 0.000 0.224 386 L C 2.494 179.381 176.870 0.027 0.000 1.145 386 L CA 0.973 55.835 54.840 0.037 0.000 0.834 386 L CB -0.443 41.638 42.059 0.037 0.000 0.944 386 L HN 0.352 nan 8.230 nan 0.000 0.451 387 S N -0.459 115.260 115.700 0.032 0.000 2.470 387 S HA 0.026 4.496 4.470 0.000 0.000 0.225 387 S C 1.129 175.740 174.600 0.018 0.000 1.006 387 S CA 0.017 58.231 58.200 0.024 0.000 0.934 387 S CB -0.374 62.844 63.200 0.029 0.000 0.778 387 S HN 0.320 nan 8.310 nan 0.000 0.517 388 L N 2.609 123.845 121.223 0.021 0.000 2.376 388 L HA 0.249 4.589 4.340 0.000 0.000 0.250 388 L C 1.100 177.972 176.870 0.003 0.000 1.335 388 L CA -0.237 54.611 54.840 0.012 0.000 1.214 388 L CB -0.246 41.823 42.059 0.015 0.000 1.395 388 L HN 0.168 nan 8.230 nan 0.000 0.424 389 D N 0.859 121.259 120.400 0.000 0.000 2.652 389 D HA 0.066 4.706 4.640 0.000 0.000 0.261 389 D C 1.112 177.406 176.300 -0.010 0.000 1.024 389 D CA 0.635 54.631 54.000 -0.005 0.000 0.958 389 D CB 0.460 41.258 40.800 -0.003 0.000 1.113 389 D HN 0.327 nan 8.370 nan 0.000 0.471 390 G N -0.353 108.443 108.800 -0.007 0.000 2.528 390 G HA2 0.324 4.284 3.960 0.000 0.000 0.289 390 G HA3 0.324 4.284 3.960 0.000 0.000 0.289 390 G C 1.111 176.009 174.900 -0.004 0.000 1.192 390 G CA 0.460 45.556 45.100 -0.006 0.000 0.921 390 G HN 0.193 nan 8.290 nan 0.000 0.512 391 S N -0.548 115.153 115.700 0.002 0.000 2.382 391 S HA -0.169 4.301 4.470 0.000 0.000 0.228 391 S C 2.129 176.743 174.600 0.025 0.000 1.027 391 S CA 2.132 60.339 58.200 0.011 0.000 0.991 391 S CB -0.722 62.493 63.200 0.024 0.000 0.823 391 S HN 0.494 nan 8.310 nan 0.000 0.469 392 T N 2.781 117.352 114.554 0.027 0.000 2.652 392 T HA 0.012 4.362 4.350 0.000 0.000 0.267 392 T C 2.222 176.912 174.700 -0.017 0.000 1.039 392 T CA 1.644 63.752 62.100 0.013 0.000 1.153 392 T CB -0.921 67.959 68.868 0.019 0.000 0.863 392 T HN 0.665 nan 8.240 nan 0.000 0.428 393 A N 0.683 123.495 122.820 -0.013 0.000 1.969 393 A HA 0.027 4.347 4.320 0.000 0.000 0.218 393 A C 2.281 179.860 177.584 -0.009 0.000 1.169 393 A CA 1.081 53.109 52.037 -0.015 0.000 0.635 393 A CB -0.688 18.307 19.000 -0.009 0.000 0.810 393 A HN 0.539 nan 8.150 nan 0.000 0.445 394 I N -0.909 119.657 120.570 -0.006 0.000 2.286 394 I HA -0.166 4.004 4.170 0.000 0.000 0.245 394 I C 2.335 178.441 176.117 -0.019 0.000 1.104 394 I CA 0.813 62.105 61.300 -0.012 0.000 1.397 394 I CB -0.275 37.718 38.000 -0.011 0.000 1.072 394 I HN 0.137 nan 8.210 nan 0.000 0.417 395 V N 1.143 121.062 119.914 0.008 0.000 2.343 395 V HA -0.300 3.820 4.120 0.000 0.000 0.247 395 V C 2.577 178.686 176.094 0.024 0.000 1.051 395 V CA 2.284 64.602 62.300 0.030 0.000 1.036 395 V CB -0.591 31.301 31.823 0.114 0.000 0.654 395 V HN 0.488 nan 8.190 nan 0.000 0.451 396 E N 0.925 121.165 120.200 0.067 0.000 2.097 396 E HA -0.299 4.051 4.350 0.000 0.000 0.196 396 E C 1.775 178.359 176.600 -0.026 0.000 1.000 396 E CA 2.303 58.770 56.400 0.112 0.000 0.804 396 E CB -0.519 29.205 29.700 0.040 0.000 0.740 396 E HN 0.676 nan 8.360 nan 0.000 0.454 397 D N -0.823 119.538 120.400 -0.065 0.000 2.123 397 D HA -0.054 4.586 4.640 0.000 0.000 0.200 397 D C 1.968 178.155 176.300 -0.188 0.000 0.976 397 D CA 1.414 55.351 54.000 -0.106 0.000 0.831 397 D CB -0.102 40.666 40.800 -0.053 0.000 0.974 397 D HN 0.349 nan 8.370 nan 0.000 0.469 398 I N 0.322 120.775 120.570 -0.195 0.000 2.090 398 I HA -0.132 4.038 4.170 0.000 0.000 0.236 398 I C 2.569 178.427 176.117 -0.432 0.000 1.064 398 I CA 1.369 62.524 61.300 -0.241 0.000 1.324 398 I CB -0.844 37.045 38.000 -0.185 0.000 1.044 398 I HN 0.140 nan 8.210 nan 0.000 0.399 399 G N 0.636 108.979 108.800 -0.763 0.000 2.553 399 G HA2 -0.321 3.639 3.960 0.000 0.000 0.218 399 G HA3 -0.321 3.639 3.960 0.000 0.000 0.218 399 G C 1.800 176.123 174.900 -0.962 0.000 1.195 399 G CA 0.888 45.044 45.100 -1.574 0.000 0.779 399 G HN 0.235 nan 8.290 nan 0.000 0.577 400 R N 0.191 120.338 120.500 -0.588 0.000 2.091 400 R HA -0.091 4.249 4.340 0.000 0.000 0.238 400 R C 2.721 178.761 176.300 -0.433 0.000 1.136 400 R CA 1.874 57.781 56.100 -0.321 0.000 0.959 400 R CB -0.478 29.675 30.300 -0.245 0.000 0.856 400 R HN 0.508 nan 8.270 nan 0.000 0.437 401 Q N -0.334 119.218 119.800 -0.413 0.000 2.050 401 Q HA -0.128 4.212 4.340 0.000 0.000 0.202 401 Q C 2.208 178.042 176.000 -0.278 0.000 0.980 401 Q CA 1.805 57.388 55.803 -0.367 0.000 0.840 401 Q CB 0.026 28.611 28.738 -0.253 0.000 0.898 401 Q HN 0.208 nan 8.270 nan 0.000 0.424 402 V N 0.034 119.793 119.914 -0.257 0.000 2.270 402 V HA -0.198 3.922 4.120 0.000 0.000 0.245 402 V C 2.171 178.170 176.094 -0.159 0.000 1.043 402 V CA 1.446 63.633 62.300 -0.188 0.000 1.014 402 V CB -0.444 31.266 31.823 -0.188 0.000 0.645 402 V HN 0.228 nan 8.190 nan 0.000 0.447 403 V N 0.904 120.708 119.914 -0.183 0.000 2.594 403 V HA -0.203 3.917 4.120 0.000 0.000 0.253 403 V C 2.406 178.461 176.094 -0.064 0.000 1.069 403 V CA 2.666 64.912 62.300 -0.091 0.000 1.082 403 V CB -0.257 31.550 31.823 -0.026 0.000 0.680 403 V HN 0.861 nan 8.190 nan 0.000 0.469 404 T N -6.392 108.083 114.554 -0.133 0.000 3.023 404 T HA 0.086 4.436 4.350 0.000 0.000 0.253 404 T C 1.355 176.019 174.700 -0.060 0.000 1.038 404 T CA 0.893 62.941 62.100 -0.086 0.000 0.962 404 T CB 0.639 69.368 68.868 -0.232 0.000 1.018 404 T HN 0.345 nan 8.240 nan 0.000 0.521 405 T N -0.422 114.070 114.554 -0.104 0.000 2.992 405 T HA 0.480 4.830 4.350 0.000 0.000 0.255 405 T C 1.448 176.122 174.700 -0.044 0.000 0.938 405 T CA 0.621 62.684 62.100 -0.061 0.000 0.895 405 T CB 0.154 68.957 68.868 -0.107 0.000 1.221 405 T HN 0.633 nan 8.240 nan 0.000 0.512 406 G N 2.601 111.364 108.800 -0.062 0.000 2.175 406 G HA2 -0.214 3.746 3.960 0.000 0.000 0.244 406 G HA3 -0.214 3.746 3.960 0.000 0.000 0.244 406 G C 0.009 174.879 174.900 -0.050 0.000 0.982 406 G CA 0.661 45.734 45.100 -0.045 0.000 0.641 406 G HN 0.750 nan 8.290 nan 0.000 0.527 407 K N -1.717 118.643 120.400 -0.066 0.000 2.579 407 K HA 0.779 5.099 4.320 0.000 0.000 0.284 407 K C -1.163 175.390 176.600 -0.079 0.000 0.990 407 K CA -1.348 54.903 56.287 -0.059 0.000 0.880 407 K CB 1.448 33.929 32.500 -0.032 0.000 1.488 407 K HN 0.050 nan 8.250 nan 0.000 0.425 408 R N 2.105 122.565 120.500 -0.067 0.000 2.388 408 R HA 0.366 4.706 4.340 0.000 0.000 0.314 408 R C -0.985 175.298 176.300 -0.029 0.000 0.959 408 R CA -0.656 55.403 56.100 -0.069 0.000 0.851 408 R CB 0.761 31.012 30.300 -0.083 0.000 1.168 408 R HN 0.718 nan 8.270 nan 0.000 0.472 409 L N 3.266 124.488 121.223 -0.001 0.000 2.410 409 L HA 0.127 4.467 4.340 0.000 0.000 0.273 409 L C 1.173 178.058 176.870 0.025 0.000 1.152 409 L CA 0.018 54.879 54.840 0.035 0.000 0.855 409 L CB 1.020 43.139 42.059 0.101 0.000 1.129 409 L HN 0.672 nan 8.230 nan 0.000 0.463 410 S N 3.059 118.769 115.700 0.016 0.000 2.608 410 S HA 0.233 4.703 4.470 0.000 0.000 0.261 410 S C -1.845 172.770 174.600 0.025 0.000 1.314 410 S CA -1.066 57.140 58.200 0.010 0.000 0.992 410 S CB 0.931 64.132 63.200 0.001 0.000 0.935 410 S HN 0.402 nan 8.310 nan 0.000 0.564 411 P HA -0.081 nan 4.420 nan 0.000 0.215 411 P C 1.133 178.468 177.300 0.058 0.000 1.157 411 P CA 1.325 64.449 63.100 0.040 0.000 0.868 411 P CB -0.039 31.674 31.700 0.020 0.000 0.788 412 E N -0.297 119.918 120.200 0.025 0.000 2.110 412 E HA -0.188 4.162 4.350 0.000 0.000 0.193 412 E C 1.929 178.569 176.600 0.066 0.000 0.988 412 E CA 1.229 57.645 56.400 0.026 0.000 0.804 412 E CB -0.748 28.942 29.700 -0.018 0.000 0.745 412 E HN 0.433 nan 8.360 nan 0.000 0.458 413 E N -0.029 120.193 120.200 0.036 0.000 2.047 413 E HA -0.121 4.229 4.350 0.000 0.000 0.191 413 E C 2.127 178.714 176.600 -0.021 0.000 0.987 413 E CA 1.149 57.561 56.400 0.021 0.000 0.799 413 E CB -0.029 29.685 29.700 0.023 0.000 0.752 413 E HN 0.066 nan 8.360 nan 0.000 0.449 414 V N 1.304 121.205 119.914 -0.023 0.000 2.332 414 V HA -0.263 3.857 4.120 0.000 0.000 0.248 414 V C 2.026 177.995 176.094 -0.209 0.000 1.055 414 V CA 1.800 64.001 62.300 -0.165 0.000 1.038 414 V CB -0.541 31.269 31.823 -0.021 0.000 0.651 414 V HN 0.237 nan 8.190 nan 0.000 0.450 415 F N 1.441 121.297 119.950 -0.157 0.000 2.065 415 F HA -0.269 4.258 4.527 0.000 0.000 0.298 415 F C 2.479 178.188 175.800 -0.151 0.000 1.112 415 F CA 2.427 60.349 58.000 -0.130 0.000 1.212 415 F CB -0.222 38.733 39.000 -0.075 0.000 0.975 415 F HN 0.169 nan 8.300 nan 0.000 0.476 416 E N 0.231 120.488 120.200 0.094 0.000 2.058 416 E HA -0.235 4.115 4.350 0.000 0.000 0.194 416 E C 2.121 178.626 176.600 -0.158 0.000 0.997 416 E CA 1.618 58.023 56.400 0.008 0.000 0.801 416 E CB -0.451 29.280 29.700 0.051 0.000 0.746 416 E HN 0.401 nan 8.360 nan 0.000 0.450 417 Q N -0.359 119.285 119.800 -0.260 0.000 2.181 417 Q HA -0.084 4.256 4.340 0.000 0.000 0.205 417 Q C 2.273 178.036 176.000 -0.394 0.000 0.980 417 Q CA 1.262 56.854 55.803 -0.351 0.000 0.862 417 Q CB -0.238 28.095 28.738 -0.675 0.000 0.905 417 Q HN 0.287 nan 8.270 nan 0.000 0.429 418 V N 0.389 120.012 119.914 -0.486 0.000 2.500 418 V HA -0.148 3.972 4.120 0.000 0.000 0.243 418 V C 1.863 177.767 176.094 -0.317 0.000 1.039 418 V CA 1.500 63.580 62.300 -0.367 0.000 1.053 418 V CB -0.444 31.152 31.823 -0.378 0.000 0.695 418 V HN 0.232 nan 8.190 nan 0.000 0.463 419 D N 1.104 121.246 120.400 -0.430 0.000 2.182 419 D HA -0.230 4.410 4.640 0.000 0.000 0.201 419 D C 2.108 178.307 176.300 -0.169 0.000 0.986 419 D CA 1.389 55.178 54.000 -0.352 0.000 0.847 419 D CB -0.046 40.527 40.800 -0.378 0.000 0.942 419 D HN 0.611 nan 8.370 nan 0.000 0.467 420 K N -0.067 120.255 120.400 -0.131 0.000 2.459 420 K HA 0.032 4.352 4.320 0.000 0.000 0.193 420 K C 0.630 177.198 176.600 -0.054 0.000 1.030 420 K CA -0.046 56.200 56.287 -0.068 0.000 1.026 420 K CB -0.001 32.473 32.500 -0.044 0.000 0.809 420 K HN 0.162 nan 8.250 nan 0.000 0.504 421 I N 3.454 123.982 120.570 -0.071 0.000 2.752 421 I HA -0.075 4.095 4.170 0.000 0.000 0.287 421 I C 0.578 176.672 176.117 -0.038 0.000 1.188 421 I CA 0.262 61.533 61.300 -0.047 0.000 1.427 421 I CB 0.717 38.682 38.000 -0.059 0.000 1.365 421 I HN 0.288 nan 8.210 nan 0.000 0.585 422 T N 1.799 116.340 114.554 -0.021 0.000 2.930 422 T HA 0.274 4.624 4.350 0.000 0.000 0.290 422 T C 0.649 175.346 174.700 -0.005 0.000 1.052 422 T CA -1.010 61.082 62.100 -0.012 0.000 1.017 422 T CB 2.146 71.011 68.868 -0.005 0.000 1.137 422 T HN 0.650 nan 8.240 nan 0.000 0.511 423 K N 0.277 120.676 120.400 -0.000 0.000 2.113 423 K HA -0.227 4.093 4.320 0.000 0.000 0.208 423 K C 1.408 178.017 176.600 0.015 0.000 1.047 423 K CA 2.154 58.446 56.287 0.008 0.000 0.928 423 K CB -0.400 32.106 32.500 0.009 0.000 0.716 423 K HN 0.725 nan 8.250 nan 0.000 0.446 424 D N 0.726 121.134 120.400 0.012 0.000 2.097 424 D HA -0.148 4.492 4.640 0.000 0.000 0.195 424 D C 1.491 177.806 176.300 0.026 0.000 0.989 424 D CA 1.314 55.324 54.000 0.016 0.000 0.827 424 D CB -0.017 40.789 40.800 0.010 0.000 0.966 424 D HN 0.202 nan 8.370 nan 0.000 0.456 425 D N -0.051 120.362 120.400 0.022 0.000 2.116 425 D HA -0.176 4.464 4.640 0.000 0.000 0.193 425 D C 2.266 178.605 176.300 0.065 0.000 0.998 425 D CA 0.790 54.812 54.000 0.036 0.000 0.836 425 D CB -0.291 40.519 40.800 0.017 0.000 0.951 425 D HN 0.359 nan 8.370 nan 0.000 0.449 426 I N 0.720 121.314 120.570 0.039 0.000 2.179 426 I HA -0.235 3.935 4.170 0.000 0.000 0.242 426 I C 2.514 178.693 176.117 0.104 0.000 1.088 426 I CA 0.732 62.066 61.300 0.055 0.000 1.357 426 I CB -0.168 37.843 38.000 0.017 0.000 1.051 426 I HN -0.048 nan 8.210 nan 0.000 0.409 427 I N 0.033 120.642 120.570 0.067 0.000 2.208 427 I HA -0.333 3.837 4.170 0.000 0.000 0.245 427 I C 2.658 178.808 176.117 0.054 0.000 1.097 427 I CA 1.289 62.622 61.300 0.055 0.000 1.363 427 I CB -0.334 37.687 38.000 0.033 0.000 1.051 427 I HN 0.240 nan 8.210 nan 0.000 0.413 428 M N -0.711 118.925 119.600 0.060 0.000 2.065 428 M HA -0.282 4.198 4.480 0.000 0.000 0.259 428 M C 2.332 178.674 176.300 0.069 0.000 1.069 428 M CA 2.079 57.407 55.300 0.047 0.000 1.110 428 M CB -1.282 31.342 32.600 0.041 0.000 1.328 428 M HN 0.447 nan 8.290 nan 0.000 0.405 429 W N 1.065 122.320 121.300 -0.075 0.000 2.342 429 W HA -0.195 4.465 4.660 0.000 0.000 0.297 429 W C 2.486 178.897 176.519 -0.181 0.000 1.213 429 W CA 2.549 59.832 57.345 -0.103 0.000 1.251 429 W CB -0.192 29.180 29.460 -0.146 0.000 1.136 429 W HN 0.272 nan 8.180 nan 0.000 0.526 430 A N 0.119 122.979 122.820 0.066 0.000 1.930 430 A HA -0.201 4.119 4.320 0.000 0.000 0.217 430 A C 1.888 179.301 177.584 -0.284 0.000 1.175 430 A CA 1.690 53.627 52.037 -0.166 0.000 0.627 430 A CB -0.929 18.067 19.000 -0.006 0.000 0.815 430 A HN 0.405 nan 8.150 nan 0.000 0.443 431 N N -1.683 116.926 118.700 -0.153 0.000 2.309 431 N HA -0.134 4.606 4.740 0.000 0.000 0.182 431 N C 1.532 176.935 175.510 -0.178 0.000 1.018 431 N CA 1.497 54.465 53.050 -0.136 0.000 0.876 431 N CB -0.279 38.172 38.487 -0.059 0.000 0.972 431 N HN 0.690 nan 8.380 nan 0.000 0.434 432 Y N 1.719 121.803 120.300 -0.361 0.000 2.231 432 Y HA 0.090 4.640 4.550 0.000 0.000 0.294 432 Y C 2.037 177.610 175.900 -0.544 0.000 1.120 432 Y CA 1.202 59.064 58.100 -0.397 0.000 1.141 432 Y CB 0.078 38.304 38.460 -0.391 0.000 1.022 432 Y HN -0.160 nan 8.280 nan 0.000 0.523 433 R N 0.091 119.985 120.500 -1.010 0.000 2.210 433 R HA 0.191 4.531 4.340 0.000 0.000 0.203 433 R C 1.081 176.831 176.300 -0.916 0.000 1.010 433 R CA 0.713 56.079 56.100 -1.223 0.000 1.008 433 R CB -0.118 29.078 30.300 -1.840 0.000 0.923 433 R HN 0.387 nan 8.270 nan 0.000 0.469 434 L N 0.560 121.347 121.223 -0.728 0.000 3.066 434 L HA 0.292 4.632 4.340 0.000 0.000 0.265 434 L C -0.105 176.587 176.870 -0.298 0.000 1.232 434 L CA -0.219 54.318 54.840 -0.505 0.000 1.031 434 L CB 0.334 42.092 42.059 -0.503 0.000 1.379 434 L HN -0.120 nan 8.230 nan 0.000 0.563 435 Q N 1.147 120.760 119.800 -0.312 0.000 2.304 435 Q HA 0.333 4.673 4.340 0.000 0.000 0.270 435 Q C -0.382 175.489 176.000 -0.213 0.000 1.035 435 Q CA -0.347 55.335 55.803 -0.202 0.000 0.781 435 Q CB 1.076 29.718 28.738 -0.160 0.000 1.261 435 Q HN 0.143 nan 8.270 nan 0.000 0.444 436 N N 2.937 121.545 118.700 -0.153 0.000 2.705 436 N HA -0.179 4.561 4.740 0.000 0.000 0.255 436 N C -1.229 174.169 175.510 -0.187 0.000 1.008 436 N CA 0.994 53.961 53.050 -0.137 0.000 0.742 436 N CB -0.411 38.009 38.487 -0.112 0.000 0.906 436 N HN 0.549 nan 8.380 nan 0.000 0.541 437 K N 0.021 120.292 120.400 -0.215 0.000 2.435 437 K HA 0.514 4.834 4.320 0.000 0.000 0.251 437 K C -2.358 174.119 176.600 -0.205 0.000 0.954 437 K CA -1.394 54.726 56.287 -0.278 0.000 0.820 437 K CB 2.554 34.790 32.500 -0.440 0.000 1.292 437 K HN -0.082 nan 8.250 nan 0.000 0.436 438 P HA 0.147 nan 4.420 nan 0.000 0.275 438 P C -0.537 176.751 177.300 -0.020 0.000 1.228 438 P CA -0.414 62.660 63.100 -0.044 0.000 0.786 438 P CB 1.001 32.749 31.700 0.079 0.000 0.927 439 V N 0.375 120.396 119.914 0.178 0.000 2.789 439 V HA 0.741 4.861 4.120 0.000 0.000 0.311 439 V C -0.590 175.686 176.094 0.304 0.000 1.073 439 V CA -0.626 61.837 62.300 0.272 0.000 0.921 439 V CB 1.941 33.874 31.823 0.183 0.000 1.009 439 V HN 0.772 nan 8.190 nan 0.000 0.426 440 S N 6.798 122.692 115.700 0.324 0.000 2.568 440 S HA 0.888 5.358 4.470 0.000 0.000 0.302 440 S C -0.617 174.039 174.600 0.094 0.000 1.082 440 S CA -0.777 57.476 58.200 0.088 0.000 1.009 440 S CB 1.997 65.105 63.200 -0.153 0.000 1.069 440 S HN 1.423 nan 8.310 nan 0.000 0.500 441 M N 2.283 121.880 119.600 -0.004 0.000 2.470 441 M HA 0.597 5.077 4.480 0.000 0.000 0.285 441 M C -2.393 173.829 176.300 -0.129 0.000 1.213 441 M CA -0.630 54.659 55.300 -0.018 0.000 0.901 441 M CB 2.137 34.728 32.600 -0.015 0.000 1.718 441 M HN 0.680 nan 8.290 nan 0.000 0.469 442 V N 2.564 122.423 119.914 -0.092 0.000 2.638 442 V HA 0.899 5.019 4.120 0.000 0.000 0.306 442 V C -0.782 175.257 176.094 -0.092 0.000 1.052 442 V CA -0.658 61.565 62.300 -0.128 0.000 0.885 442 V CB 1.777 33.561 31.823 -0.065 0.000 0.999 442 V HN 0.956 nan 8.190 nan 0.000 0.424 443 A N 4.585 127.350 122.820 -0.092 0.000 2.374 443 A HA 0.930 5.250 4.320 0.000 0.000 0.305 443 A C -1.550 176.052 177.584 0.029 0.000 1.053 443 A CA -0.507 51.548 52.037 0.030 0.000 0.726 443 A CB 1.602 20.713 19.000 0.184 0.000 1.229 443 A HN 0.977 nan 8.150 nan 0.000 0.431 444 L N 2.674 123.910 121.223 0.021 0.000 2.381 444 L HA 0.853 5.193 4.340 0.000 0.000 0.274 444 L C 0.378 177.241 176.870 -0.011 0.000 0.988 444 L CA 1.384 56.206 54.840 -0.030 0.000 0.824 444 L CB 1.504 43.499 42.059 -0.107 0.000 1.263 444 L HN 1.964 nan 8.230 nan 0.000 0.410 445 G N 3.801 112.577 108.800 -0.040 0.000 2.348 445 G HA2 -0.174 3.786 3.960 0.000 0.000 0.199 445 G HA3 -0.174 3.786 3.960 0.000 0.000 0.199 445 G C -0.881 174.002 174.900 -0.029 0.000 1.235 445 G CA -0.180 44.892 45.100 -0.047 0.000 1.264 445 G HN 0.851 nan 8.290 nan 0.000 0.543 446 N N 1.491 120.174 118.700 -0.027 0.000 2.605 446 N HA 0.325 5.065 4.740 0.000 0.000 0.258 446 N C 1.271 176.764 175.510 -0.027 0.000 1.156 446 N CA 1.024 54.055 53.050 -0.031 0.000 1.008 446 N CB 0.680 39.146 38.487 -0.034 0.000 1.354 446 N HN 0.594 nan 8.380 nan 0.000 0.509 447 T N 0.631 115.170 114.554 -0.026 0.000 3.072 447 T HA -0.100 4.250 4.350 0.000 0.000 0.266 447 T C 1.763 176.381 174.700 -0.136 0.000 1.127 447 T CA 1.544 63.623 62.100 -0.035 0.000 1.107 447 T CB -0.050 68.817 68.868 -0.001 0.000 0.910 447 T HN 0.608 nan 8.240 nan 0.000 0.513 448 S N -0.310 115.321 115.700 -0.115 0.000 2.419 448 S HA -0.112 4.358 4.470 0.000 0.000 0.235 448 S C 2.091 176.611 174.600 -0.133 0.000 1.019 448 S CA 1.785 59.906 58.200 -0.132 0.000 0.982 448 S CB -0.827 62.319 63.200 -0.091 0.000 0.789 448 S HN 0.521 nan 8.310 nan 0.000 0.490 449 T N 0.646 115.138 114.554 -0.104 0.000 3.060 449 T HA 0.291 4.641 4.350 0.000 0.000 0.249 449 T C 0.240 174.874 174.700 -0.110 0.000 1.079 449 T CA -0.152 61.890 62.100 -0.096 0.000 1.013 449 T CB -0.313 68.520 68.868 -0.058 0.000 0.975 449 T HN 0.196 nan 8.240 nan 0.000 0.518 450 V N 5.701 125.555 119.914 -0.100 0.000 2.479 450 V HA 0.307 4.427 4.120 0.000 0.000 0.281 450 V C -1.757 174.285 176.094 -0.087 0.000 1.031 450 V CA -1.621 60.656 62.300 -0.039 0.000 1.038 450 V CB 0.671 32.575 31.823 0.135 0.000 0.981 450 V HN 0.432 nan 8.190 nan 0.000 0.478 451 P HA 0.098 nan 4.420 nan 0.000 0.274 451 P C -0.212 177.124 177.300 0.061 0.000 1.237 451 P CA -0.536 62.412 63.100 -0.253 0.000 0.793 451 P CB 0.698 31.961 31.700 -0.728 0.000 0.977 452 N N 0.476 119.236 118.700 0.101 0.000 2.415 452 N HA -0.021 4.719 4.740 0.000 0.000 0.248 452 N C 1.296 176.964 175.510 0.263 0.000 1.271 452 N CA -0.061 53.154 53.050 0.276 0.000 0.913 452 N CB 0.853 39.471 38.487 0.217 0.000 1.129 452 N HN 0.006 nan 8.380 nan 0.000 0.444 453 V N 1.872 121.915 119.914 0.215 0.000 2.427 453 V HA -0.212 3.908 4.120 0.000 0.000 0.248 453 V C 2.319 178.510 176.094 0.162 0.000 1.051 453 V CA 2.228 64.623 62.300 0.159 0.000 1.048 453 V CB -0.630 31.252 31.823 0.098 0.000 0.666 453 V HN 0.865 nan 8.190 nan 0.000 0.456 454 S N -0.849 114.943 115.700 0.153 0.000 2.428 454 S HA -0.228 4.242 4.470 0.000 0.000 0.230 454 S C 1.945 176.623 174.600 0.129 0.000 1.014 454 S CA 1.342 59.611 58.200 0.115 0.000 0.957 454 S CB -0.688 62.567 63.200 0.092 0.000 0.784 454 S HN 0.652 nan 8.310 nan 0.000 0.499 455 Y N 2.501 122.837 120.300 0.059 0.000 2.145 455 Y HA -0.010 4.540 4.550 0.000 0.000 0.286 455 Y C 1.925 177.851 175.900 0.044 0.000 1.145 455 Y CA 1.250 59.377 58.100 0.045 0.000 1.148 455 Y CB -0.534 37.955 38.460 0.049 0.000 0.981 455 Y HN 0.217 nan 8.280 nan 0.000 0.507 456 I N 0.396 121.193 120.570 0.378 0.000 2.163 456 I HA -0.332 3.838 4.170 0.000 0.000 0.243 456 I C 2.309 178.497 176.117 0.117 0.000 1.085 456 I CA 1.997 63.457 61.300 0.266 0.000 1.347 456 I CB -0.503 37.641 38.000 0.239 0.000 1.044 456 I HN 0.346 nan 8.210 nan 0.000 0.408 457 E N 0.420 120.676 120.200 0.094 0.000 2.077 457 E HA -0.293 4.057 4.350 0.000 0.000 0.193 457 E C 2.036 178.631 176.600 -0.008 0.000 0.989 457 E CA 1.368 57.794 56.400 0.044 0.000 0.800 457 E CB -0.181 29.541 29.700 0.036 0.000 0.746 457 E HN 0.512 nan 8.360 nan 0.000 0.452 458 E N 1.176 121.348 120.200 -0.047 0.000 2.023 458 E HA -0.227 4.123 4.350 0.000 0.000 0.196 458 E C 1.938 178.465 176.600 -0.121 0.000 1.003 458 E CA 1.241 57.581 56.400 -0.100 0.000 0.809 458 E CB 0.215 29.818 29.700 -0.160 0.000 0.755 458 E HN -0.045 nan 8.360 nan 0.000 0.449 459 K N 0.409 120.699 120.400 -0.183 0.000 2.057 459 K HA -0.168 4.152 4.320 0.000 0.000 0.207 459 K C 2.233 178.807 176.600 -0.043 0.000 1.049 459 K CA 0.734 56.934 56.287 -0.146 0.000 0.931 459 K CB -0.666 31.730 32.500 -0.173 0.000 0.714 459 K HN 0.220 nan 8.250 nan 0.000 0.440 460 L N 2.175 123.403 121.223 0.007 0.000 2.005 460 L HA -0.110 4.230 4.340 0.000 0.000 0.207 460 L C 1.453 178.335 176.870 0.019 0.000 1.072 460 L CA 1.832 56.709 54.840 0.061 0.000 0.744 460 L CB -0.684 41.451 42.059 0.127 0.000 0.895 460 L HN 0.122 nan 8.230 nan 0.000 0.433 461 N N -0.507 118.186 118.700 -0.012 0.000 2.409 461 N HA -0.086 4.654 4.740 0.000 0.000 0.179 461 N C 0.847 176.336 175.510 -0.034 0.000 1.032 461 N CA 0.208 53.238 53.050 -0.033 0.000 0.898 461 N CB -0.173 38.288 38.487 -0.045 0.000 0.971 461 N HN 0.567 nan 8.380 nan 0.000 0.441 462 Q N 0.000 119.778 119.800 -0.037 0.000 2.315 462 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 462 Q CA 0.000 55.778 55.803 -0.042 0.000 1.022 462 Q CB 0.000 28.703 28.738 -0.058 0.000 1.108 462 Q HN 0.000 nan 8.270 nan 0.000 0.481