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 1hwn_1_B DATA FIRST_RESID 2 DATA SEQUENCE GETCAIPAPF TRRIVGRDGL cVDVRNGYDT DGTPIQLWPc GTQRNQQWTF DATA SEQUENCE YNDKTIRSMG KcMTANGLNS GSYIMITDcS TAAEDATKWE VLIDGSIINP DATA SEQUENCE SSGLVMTAPS GASRTTLLLE NNIHAASQGW TVSNDVQPIA TLIVGYNEMc DATA SEQUENCE LQANGENNNV WMEDcDVTSV QQQWALFDDR TIRVNNSRGL cVTSNGYVSK DATA SEQUENCE DLIVIRKcQG LATQRWFFNS DGSVVNLKST RVMDVKESDV SLQEVIIFPA DATA SEQUENCE TGNPNQQWRT QVP 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.906 174.900 0.009 0.000 0.946 2 G CA 0.000 45.105 45.100 0.009 0.000 0.502 3 E N -0.037 120.169 120.200 0.010 0.000 2.539 3 E HA 0.389 4.739 4.350 -0.000 0.000 0.332 3 E C -0.797 175.811 176.600 0.012 0.000 0.910 3 E CA -0.366 56.040 56.400 0.011 0.000 0.785 3 E CB 1.551 31.257 29.700 0.010 0.000 1.406 3 E HN 0.517 nan 8.360 nan 0.000 0.391 4 T N 1.616 116.179 114.554 0.014 0.000 2.795 4 T HA 0.077 4.427 4.350 -0.000 0.000 0.314 4 T C 0.172 174.882 174.700 0.017 0.000 1.069 4 T CA 0.071 62.181 62.100 0.017 0.000 1.071 4 T CB 0.203 69.083 68.868 0.019 0.000 0.988 4 T HN 0.502 nan 8.240 nan 0.000 0.543 5 C N 3.315 122.627 119.300 0.019 0.000 2.452 5 C HA 0.642 5.102 4.460 -0.000 0.000 0.379 5 C C 1.074 176.079 174.990 0.024 0.000 1.275 5 C CA -1.127 57.902 59.018 0.019 0.000 2.056 5 C CB -0.452 27.299 27.740 0.019 0.000 2.506 5 C HN 0.976 nan 8.230 nan 0.000 0.560 6 A N 5.492 128.325 122.820 0.022 0.000 2.537 6 A HA 0.261 4.581 4.320 -0.000 0.000 0.260 6 A C 0.569 178.176 177.584 0.038 0.000 1.082 6 A CA -0.066 51.987 52.037 0.028 0.000 0.765 6 A CB -0.154 18.860 19.000 0.024 0.000 1.019 6 A HN 0.761 nan 8.150 nan 0.000 0.507 7 I N 4.870 125.467 120.570 0.046 0.000 3.136 7 I HA -0.030 4.140 4.170 -0.000 0.000 0.298 7 I C -1.524 174.638 176.117 0.075 0.000 1.232 7 I CA -1.283 60.054 61.300 0.062 0.000 1.379 7 I CB -1.400 36.638 38.000 0.063 0.000 1.411 7 I HN 0.456 nan 8.210 nan 0.000 0.532 8 P HA 0.129 nan 4.420 nan 0.000 0.264 8 P C -0.084 177.304 177.300 0.147 0.000 1.183 8 P CA -0.098 63.076 63.100 0.124 0.000 0.763 8 P CB 0.695 32.495 31.700 0.168 0.000 0.807 9 A N 5.454 128.358 122.820 0.139 0.000 2.272 9 A HA 0.532 4.852 4.320 -0.000 0.000 0.275 9 A C -2.143 175.498 177.584 0.096 0.000 1.096 9 A CA -1.559 50.540 52.037 0.104 0.000 0.822 9 A CB -0.996 18.051 19.000 0.078 0.000 1.088 9 A HN 0.393 nan 8.150 nan 0.000 0.495 10 P HA 0.277 nan 4.420 nan 0.000 0.264 10 P C -1.034 176.166 177.300 -0.166 0.000 1.236 10 P CA 0.481 63.347 63.100 -0.391 0.000 0.811 10 P CB -0.427 30.884 31.700 -0.650 0.000 0.840 11 F N 0.311 120.210 119.950 -0.086 0.000 2.450 11 F HA 0.704 5.231 4.527 -0.000 0.000 0.332 11 F C -0.060 175.795 175.800 0.092 0.000 1.093 11 F CA -0.956 57.040 58.000 -0.007 0.000 1.003 11 F CB 0.859 39.850 39.000 -0.014 0.000 1.151 11 F HN -0.033 nan 8.300 nan 0.000 0.474 12 T N 4.522 119.213 114.554 0.228 0.000 2.794 12 T HA 0.666 5.016 4.350 -0.000 0.000 0.280 12 T C -0.186 174.690 174.700 0.294 0.000 0.987 12 T CA -0.875 61.352 62.100 0.212 0.000 0.993 12 T CB 1.105 70.036 68.868 0.105 0.000 0.939 12 T HN 0.580 nan 8.240 nan 0.000 0.449 13 R N 1.502 122.229 120.500 0.379 0.000 2.810 13 R HA 0.568 4.908 4.340 -0.000 0.000 0.266 13 R C -0.536 175.975 176.300 0.352 0.000 1.061 13 R CA -1.092 55.204 56.100 0.327 0.000 0.943 13 R CB 1.714 32.202 30.300 0.313 0.000 1.237 13 R HN 0.478 nan 8.270 nan 0.000 0.459 14 R N 0.512 121.173 120.500 0.269 0.000 2.691 14 R HA 0.654 4.994 4.340 -0.000 0.000 0.259 14 R C -0.157 176.296 176.300 0.254 0.000 1.048 14 R CA -0.851 55.414 56.100 0.275 0.000 1.086 14 R CB 0.874 31.288 30.300 0.190 0.000 1.166 14 R HN 0.446 nan 8.270 nan 0.000 0.526 15 I N 1.192 121.902 120.570 0.234 0.000 2.497 15 I HA 0.270 4.440 4.170 -0.000 0.000 0.284 15 I C -0.609 175.675 176.117 0.278 0.000 1.060 15 I CA -0.895 60.524 61.300 0.198 0.000 1.071 15 I CB 1.980 39.987 38.000 0.012 0.000 1.216 15 I HN 0.173 nan 8.210 nan 0.000 0.442 16 V N 2.704 122.781 119.914 0.271 0.000 2.815 16 V HA 0.944 5.064 4.120 -0.000 0.000 0.314 16 V C 0.618 176.814 176.094 0.169 0.000 1.064 16 V CA -0.526 61.902 62.300 0.214 0.000 0.952 16 V CB 1.660 33.514 31.823 0.052 0.000 1.020 16 V HN 0.968 nan 8.190 nan 0.000 0.439 17 G N 1.906 110.609 108.800 -0.161 0.000 5.473 17 G HA2 0.458 4.418 3.960 -0.000 0.000 0.206 17 G HA3 0.458 4.418 3.960 -0.000 0.000 0.206 17 G C -0.395 174.036 174.900 -0.781 0.000 0.904 17 G CA -0.271 44.390 45.100 -0.731 0.000 0.697 17 G HN 0.834 nan 8.290 nan 0.000 0.279 18 R N 0.533 120.856 120.500 -0.295 0.000 4.298 18 R HA 0.355 4.695 4.340 -0.000 0.000 0.306 18 R C -0.322 176.005 176.300 0.045 0.000 0.944 18 R CA 0.224 56.241 56.100 -0.137 0.000 1.258 18 R CB -0.325 29.857 30.300 -0.196 0.000 1.313 18 R HN 0.043 nan 8.270 nan 0.000 0.502 19 D N 2.938 123.471 120.400 0.221 0.000 3.059 19 D HA -0.178 4.462 4.640 -0.000 0.000 0.213 19 D C 0.737 177.220 176.300 0.305 0.000 1.144 19 D CA 2.735 56.951 54.000 0.359 0.000 0.975 19 D CB -0.994 39.890 40.800 0.141 0.000 1.125 19 D HN 1.248 nan 8.370 nan 0.000 0.412 20 G N -1.053 107.776 108.800 0.048 0.000 2.140 20 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.211 20 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.211 20 G C 0.010 174.864 174.900 -0.076 0.000 1.013 20 G CA 0.126 45.100 45.100 -0.210 0.000 0.705 20 G HN 0.473 nan 8.290 nan 0.000 0.508 21 L N 0.002 121.224 121.223 -0.003 0.000 2.309 21 L HA 0.559 4.899 4.340 -0.000 0.000 0.282 21 L C 0.714 177.664 176.870 0.133 0.000 1.036 21 L CA -1.063 53.809 54.840 0.052 0.000 0.806 21 L CB 1.640 43.743 42.059 0.074 0.000 1.220 21 L HN 0.190 nan 8.230 nan 0.000 0.429 22 c N 2.085 120.786 118.600 0.168 0.000 2.370 22 c HA 0.273 4.843 4.570 -0.000 0.000 0.354 22 c C 0.707 174.974 174.090 0.295 0.000 1.218 22 c CA -0.792 55.679 56.329 0.237 0.000 2.154 22 c CB 1.480 44.111 42.510 0.203 0.000 2.391 22 c HN 0.564 nan 8.230 nan 0.000 0.540 23 V N 5.061 125.152 119.914 0.295 0.000 2.450 23 V HA 0.169 4.289 4.120 -0.000 0.000 0.281 23 V C 0.121 176.412 176.094 0.328 0.000 1.019 23 V CA 0.924 63.356 62.300 0.219 0.000 1.062 23 V CB 0.009 31.771 31.823 -0.101 0.000 0.979 23 V HN 0.956 nan 8.190 nan 0.000 0.477 24 D N 5.428 126.003 120.400 0.292 0.000 2.340 24 D HA 0.289 4.929 4.640 -0.000 0.000 0.240 24 D C -0.858 175.537 176.300 0.158 0.000 1.001 24 D CA -0.515 53.629 54.000 0.240 0.000 0.888 24 D CB 2.500 43.425 40.800 0.208 0.000 1.310 24 D HN 0.342 nan 8.370 nan 0.000 0.474 25 V N 3.584 123.535 119.914 0.061 0.000 2.389 25 V HA 0.191 4.311 4.120 -0.000 0.000 0.264 25 V C 1.115 177.151 176.094 -0.096 0.000 1.049 25 V CA -0.473 61.832 62.300 0.009 0.000 0.932 25 V CB 0.362 32.139 31.823 -0.076 0.000 1.011 25 V HN 0.530 nan 8.190 nan 0.000 0.475 26 R N 4.896 125.352 120.500 -0.072 0.000 2.474 26 R HA -0.131 4.209 4.340 -0.000 0.000 0.290 26 R C 1.273 177.423 176.300 -0.250 0.000 0.918 26 R CA 1.530 57.536 56.100 -0.156 0.000 1.130 26 R CB -0.602 29.659 30.300 -0.065 0.000 0.881 26 R HN 0.934 nan 8.270 nan 0.000 0.416 27 N N 1.898 120.351 118.700 -0.411 0.000 2.922 27 N HA -0.296 4.444 4.740 -0.000 0.000 0.224 27 N C 0.718 175.851 175.510 -0.629 0.000 0.833 27 N CA 1.011 53.711 53.050 -0.583 0.000 1.103 27 N CB -0.743 37.297 38.487 -0.745 0.000 1.000 27 N HN 0.912 nan 8.380 nan 0.000 0.621 28 G N -0.681 107.867 108.800 -0.420 0.000 2.157 28 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.239 28 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.239 28 G C -0.112 174.670 174.900 -0.197 0.000 0.982 28 G CA 0.325 45.246 45.100 -0.297 0.000 0.650 28 G HN 0.532 nan 8.290 nan 0.000 0.527 29 Y N 1.616 121.861 120.300 -0.092 0.000 2.442 29 Y HA 0.277 4.827 4.550 -0.000 0.000 0.330 29 Y C 1.704 177.561 175.900 -0.071 0.000 1.129 29 Y CA -0.134 57.922 58.100 -0.072 0.000 1.365 29 Y CB 0.761 39.187 38.460 -0.058 0.000 1.233 29 Y HN 0.282 nan 8.280 nan 0.000 0.529 30 D N -0.317 120.147 120.400 0.106 0.000 2.340 30 D HA -0.056 4.584 4.640 -0.000 0.000 0.220 30 D C 0.767 177.078 176.300 0.019 0.000 1.039 30 D CA 0.034 54.045 54.000 0.019 0.000 0.866 30 D CB -0.620 40.173 40.800 -0.012 0.000 0.913 30 D HN 0.476 nan 8.370 nan 0.000 0.523 31 T N -0.999 113.575 114.554 0.033 0.000 2.903 31 T HA 0.061 4.411 4.350 -0.000 0.000 0.314 31 T C 0.011 174.719 174.700 0.014 0.000 1.078 31 T CA -0.576 61.522 62.100 -0.003 0.000 1.114 31 T CB 0.619 69.456 68.868 -0.051 0.000 0.987 31 T HN -0.166 nan 8.240 nan 0.000 0.548 32 D N 1.543 121.946 120.400 0.004 0.000 2.424 32 D HA 0.462 5.102 4.640 -0.000 0.000 0.244 32 D C 1.476 177.796 176.300 0.033 0.000 1.134 32 D CA 1.179 55.190 54.000 0.017 0.000 0.881 32 D CB 0.475 41.279 40.800 0.006 0.000 1.191 32 D HN 1.006 nan 8.370 nan 0.000 0.445 33 G N 1.655 110.490 108.800 0.059 0.000 2.313 33 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.215 33 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.215 33 G C 0.448 175.426 174.900 0.130 0.000 1.023 33 G CA 0.037 45.191 45.100 0.092 0.000 0.626 33 G HN 0.620 nan 8.290 nan 0.000 0.503 34 T N 4.053 118.670 114.554 0.104 0.000 2.750 34 T HA 0.413 4.763 4.350 -0.000 0.000 0.277 34 T C -1.890 172.895 174.700 0.142 0.000 0.996 34 T CA 0.212 62.381 62.100 0.114 0.000 1.195 34 T CB 1.101 70.036 68.868 0.113 0.000 0.963 34 T HN 0.340 nan 8.240 nan 0.000 0.516 35 P HA 0.231 nan 4.420 nan 0.000 0.271 35 P C -0.172 177.218 177.300 0.149 0.000 1.233 35 P CA -0.581 62.637 63.100 0.196 0.000 0.789 35 P CB 0.508 32.253 31.700 0.076 0.000 0.951 36 I N 1.415 122.086 120.570 0.169 0.000 2.441 36 I HA 0.292 4.462 4.170 -0.000 0.000 0.295 36 I C 0.233 176.418 176.117 0.114 0.000 0.994 36 I CA -0.328 61.054 61.300 0.136 0.000 1.144 36 I CB 1.629 39.693 38.000 0.107 0.000 1.314 36 I HN 0.540 nan 8.210 nan 0.000 0.445 37 Q N 5.343 125.217 119.800 0.122 0.000 2.885 37 Q HA 0.578 4.918 4.340 -0.000 0.000 0.353 37 Q C -1.720 174.406 176.000 0.209 0.000 0.784 37 Q CA -0.705 55.187 55.803 0.149 0.000 0.840 37 Q CB 1.251 30.069 28.738 0.133 0.000 1.306 37 Q HN 0.249 nan 8.270 nan 0.000 0.510 38 L N 0.566 121.938 121.223 0.249 0.000 2.379 38 L HA 0.701 5.041 4.340 -0.000 0.000 0.269 38 L C -1.095 176.024 176.870 0.414 0.000 1.084 38 L CA 0.147 55.163 54.840 0.295 0.000 0.802 38 L CB 1.237 43.439 42.059 0.237 0.000 1.175 38 L HN 0.693 nan 8.230 nan 0.000 0.448 39 W N 4.228 125.584 121.300 0.094 0.000 3.954 39 W HA 0.166 4.826 4.660 -0.000 0.000 0.268 39 W C -2.686 173.869 176.519 0.060 0.000 1.285 39 W CA -1.244 56.140 57.345 0.065 0.000 1.240 39 W CB 1.656 31.147 29.460 0.053 0.000 1.247 39 W HN 0.273 nan 8.180 nan 0.000 0.553 40 P HA -0.078 nan 4.420 nan 0.000 0.259 40 P C 0.497 177.769 177.300 -0.047 0.000 1.163 40 P CA 0.863 63.797 63.100 -0.276 0.000 0.760 40 P CB 0.037 31.463 31.700 -0.457 0.000 0.762 41 c N 3.311 121.918 118.600 0.013 0.000 2.703 41 c HA 0.598 5.168 4.570 -0.000 0.000 0.411 41 c C 1.431 175.556 174.090 0.058 0.000 1.290 41 c CA 0.946 57.316 56.329 0.070 0.000 2.054 41 c CB -0.473 42.066 42.510 0.049 0.000 2.732 41 c HN 0.877 nan 8.230 nan 0.000 0.650 42 G N 0.858 109.709 108.800 0.084 0.000 2.340 42 G HA2 0.529 4.489 3.960 -0.000 0.000 0.299 42 G HA3 0.529 4.489 3.960 -0.000 0.000 0.299 42 G C -0.879 174.060 174.900 0.065 0.000 1.291 42 G CA -0.280 44.860 45.100 0.067 0.000 0.841 42 G HN 0.730 nan 8.290 nan 0.000 0.500 43 T N 0.100 114.684 114.554 0.050 0.000 2.776 43 T HA 0.562 4.912 4.350 -0.000 0.000 0.292 43 T C -0.195 174.524 174.700 0.032 0.000 0.921 43 T CA -0.229 61.893 62.100 0.037 0.000 1.038 43 T CB 0.129 69.013 68.868 0.026 0.000 0.910 43 T HN 0.754 nan 8.240 nan 0.000 0.536 44 Q N 1.514 121.328 119.800 0.024 0.000 2.479 44 Q HA 0.373 4.713 4.340 -0.000 0.000 0.276 44 Q C 0.399 176.376 176.000 -0.037 0.000 0.989 44 Q CA -1.166 54.636 55.803 -0.002 0.000 0.864 44 Q CB 1.773 30.519 28.738 0.013 0.000 1.444 44 Q HN 0.456 nan 8.270 nan 0.000 0.388 45 R N 1.543 122.002 120.500 -0.069 0.000 2.148 45 R HA -0.062 4.278 4.340 -0.000 0.000 0.223 45 R C 0.722 176.905 176.300 -0.195 0.000 1.088 45 R CA 1.735 57.767 56.100 -0.114 0.000 0.985 45 R CB 0.150 30.388 30.300 -0.103 0.000 0.880 45 R HN 0.729 nan 8.270 nan 0.000 0.451 46 N N 0.241 118.838 118.700 -0.173 0.000 2.434 46 N HA -0.089 4.651 4.740 -0.000 0.000 0.196 46 N C 0.402 175.800 175.510 -0.188 0.000 1.183 46 N CA 0.354 53.269 53.050 -0.224 0.000 0.849 46 N CB 0.457 38.838 38.487 -0.176 0.000 0.992 46 N HN 0.438 nan 8.380 nan 0.000 0.460 47 Q N -0.011 119.704 119.800 -0.142 0.000 2.210 47 Q HA 0.074 4.414 4.340 -0.000 0.000 0.252 47 Q C -0.234 175.780 176.000 0.023 0.000 0.811 47 Q CA 0.025 55.845 55.803 0.028 0.000 0.953 47 Q CB 0.747 29.555 28.738 0.116 0.000 1.136 47 Q HN 0.569 nan 8.270 nan 0.000 0.491 48 Q N 0.217 119.934 119.800 -0.138 0.000 2.267 48 Q HA 0.356 4.696 4.340 -0.000 0.000 0.255 48 Q C -1.180 174.664 176.000 -0.260 0.000 0.923 48 Q CA -0.113 55.660 55.803 -0.050 0.000 0.925 48 Q CB 0.693 29.413 28.738 -0.031 0.000 1.195 48 Q HN 0.021 nan 8.270 nan 0.000 0.417 49 W N 1.014 122.310 121.300 -0.007 0.000 2.736 49 W HA 0.390 5.050 4.660 -0.000 0.000 0.335 49 W C -0.613 175.824 176.519 -0.136 0.000 1.059 49 W CA -0.553 56.718 57.345 -0.124 0.000 1.226 49 W CB 2.157 31.459 29.460 -0.263 0.000 1.416 49 W HN 0.406 nan 8.180 nan 0.000 0.505 50 T N 2.874 117.428 114.554 0.000 0.000 2.829 50 T HA 0.542 4.892 4.350 -0.000 0.000 0.282 50 T C -1.058 173.421 174.700 -0.367 0.000 0.990 50 T CA -0.439 61.577 62.100 -0.139 0.000 1.028 50 T CB 0.563 69.344 68.868 -0.145 0.000 0.951 50 T HN -0.009 nan 8.240 nan 0.000 0.460 51 F N 2.357 121.902 119.950 -0.676 0.000 2.427 51 F HA 0.566 5.093 4.527 -0.000 0.000 0.346 51 F C -0.262 175.154 175.800 -0.639 0.000 1.120 51 F CA -1.033 56.601 58.000 -0.609 0.000 1.033 51 F CB 0.812 39.236 39.000 -0.960 0.000 1.126 51 F HN 0.494 nan 8.300 nan 0.000 0.462 52 Y N 0.440 120.714 120.300 -0.044 0.000 2.621 52 Y HA 0.261 4.811 4.550 -0.000 0.000 0.334 52 Y C 1.326 177.265 175.900 0.065 0.000 1.074 52 Y CA -1.165 56.939 58.100 0.005 0.000 1.149 52 Y CB 0.798 39.258 38.460 -0.001 0.000 1.302 52 Y HN 0.560 nan 8.280 nan 0.000 0.501 53 N N 0.513 119.358 118.700 0.241 0.000 2.149 53 N HA -0.208 4.532 4.740 -0.000 0.000 0.188 53 N C 0.646 176.244 175.510 0.147 0.000 1.019 53 N CA 1.581 54.735 53.050 0.172 0.000 0.857 53 N CB -0.049 38.520 38.487 0.137 0.000 0.997 53 N HN 0.771 nan 8.380 nan 0.000 0.426 54 D N 0.273 120.757 120.400 0.140 0.000 2.407 54 D HA -0.117 4.523 4.640 -0.000 0.000 0.234 54 D C -0.167 176.192 176.300 0.098 0.000 1.029 54 D CA 0.451 54.502 54.000 0.085 0.000 0.937 54 D CB -0.425 40.398 40.800 0.037 0.000 0.882 54 D HN 0.320 nan 8.370 nan 0.000 0.531 55 K N -1.312 119.179 120.400 0.151 0.000 3.209 55 K HA -0.191 4.129 4.320 -0.000 0.000 0.289 55 K C -0.247 176.473 176.600 0.201 0.000 1.191 55 K CA 1.194 57.589 56.287 0.180 0.000 0.851 55 K CB -2.884 29.697 32.500 0.134 0.000 1.242 55 K HN 0.538 nan 8.250 nan 0.000 0.480 56 T N -0.853 113.807 114.554 0.176 0.000 2.743 56 T HA 0.643 4.993 4.350 -0.000 0.000 0.292 56 T C 0.116 174.893 174.700 0.127 0.000 0.972 56 T CA -0.938 61.262 62.100 0.166 0.000 0.967 56 T CB 0.679 69.579 68.868 0.054 0.000 0.926 56 T HN 0.217 nan 8.240 nan 0.000 0.459 57 I N 5.234 125.820 120.570 0.028 0.000 2.297 57 I HA 0.404 4.574 4.170 -0.000 0.000 0.291 57 I C 0.714 176.906 176.117 0.124 0.000 1.033 57 I CA -0.806 60.361 61.300 -0.223 0.000 1.253 57 I CB 0.508 38.089 38.000 -0.700 0.000 1.396 57 I HN 0.641 nan 8.210 nan 0.000 0.476 58 R N 3.726 124.357 120.500 0.217 0.000 2.534 58 R HA 0.723 5.063 4.340 -0.000 0.000 0.301 58 R C -0.885 175.423 176.300 0.012 0.000 0.961 58 R CA -0.672 55.559 56.100 0.217 0.000 0.871 58 R CB 1.924 32.268 30.300 0.073 0.000 1.170 58 R HN 0.484 nan 8.270 nan 0.000 0.446 59 S N 3.058 118.502 115.700 -0.427 0.000 2.501 59 S HA 0.411 4.881 4.470 -0.000 0.000 0.301 59 S C 0.683 175.019 174.600 -0.441 0.000 1.096 59 S CA -0.417 57.304 58.200 -0.797 0.000 1.063 59 S CB 0.931 62.968 63.200 -1.938 0.000 1.042 59 S HN 0.951 nan 8.310 nan 0.000 0.494 60 M N 3.346 122.762 119.600 -0.307 0.000 2.896 60 M HA -0.224 4.256 4.480 -0.000 0.000 0.178 60 M C 0.878 177.111 176.300 -0.111 0.000 0.649 60 M CA 2.078 57.267 55.300 -0.184 0.000 0.680 60 M CB -1.435 31.055 32.600 -0.183 0.000 2.457 60 M HN 1.415 nan 8.290 nan 0.000 0.277 61 G N -0.726 108.013 108.800 -0.102 0.000 2.227 61 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.168 61 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.168 61 G C -0.335 174.530 174.900 -0.059 0.000 1.006 61 G CA 0.057 45.123 45.100 -0.056 0.000 0.684 61 G HN 0.308 nan 8.290 nan 0.000 0.489 62 K N 1.014 121.376 120.400 -0.064 0.000 2.265 62 K HA 0.642 4.962 4.320 -0.000 0.000 0.267 62 K C 0.491 177.105 176.600 0.023 0.000 0.994 62 K CA -0.451 55.819 56.287 -0.029 0.000 0.860 62 K CB 0.991 33.478 32.500 -0.022 0.000 1.099 62 K HN 0.250 nan 8.250 nan 0.000 0.448 63 c N 3.578 122.195 118.600 0.030 0.000 2.611 63 c HA 0.066 4.636 4.570 -0.000 0.000 0.416 63 c C 0.976 175.169 174.090 0.171 0.000 1.366 63 c CA -0.498 55.883 56.329 0.087 0.000 1.761 63 c CB -0.558 41.972 42.510 0.034 0.000 2.619 63 c HN 0.741 nan 8.230 nan 0.000 0.606 64 M N 5.059 124.815 119.600 0.260 0.000 2.220 64 M HA 0.210 4.690 4.480 -0.000 0.000 0.343 64 M C 0.334 176.851 176.300 0.361 0.000 1.470 64 M CA 0.558 56.013 55.300 0.260 0.000 1.161 64 M CB 0.084 32.654 32.600 -0.050 0.000 1.737 64 M HN 0.971 nan 8.290 nan 0.000 0.464 65 T N 2.316 117.012 114.554 0.236 0.000 2.887 65 T HA 0.745 5.095 4.350 -0.000 0.000 0.288 65 T C -0.342 174.426 174.700 0.112 0.000 1.021 65 T CA -1.048 61.147 62.100 0.158 0.000 1.000 65 T CB 1.753 70.646 68.868 0.043 0.000 1.034 65 T HN 0.716 nan 8.240 nan 0.000 0.467 66 A N 2.432 125.265 122.820 0.022 0.000 2.437 66 A HA 0.316 4.636 4.320 -0.000 0.000 0.303 66 A C 1.450 178.948 177.584 -0.145 0.000 1.324 66 A CA -0.375 51.636 52.037 -0.044 0.000 0.983 66 A CB -0.961 17.973 19.000 -0.109 0.000 1.142 66 A HN 1.086 nan 8.150 nan 0.000 0.541 67 N N 3.049 121.595 118.700 -0.256 0.000 2.089 67 N HA -0.171 4.569 4.740 -0.000 0.000 0.198 67 N C 1.153 176.511 175.510 -0.253 0.000 1.017 67 N CA 2.662 55.501 53.050 -0.353 0.000 0.880 67 N CB -0.073 37.886 38.487 -0.880 0.000 1.042 67 N HN 0.649 nan 8.380 nan 0.000 0.446 68 G N -1.396 107.258 108.800 -0.243 0.000 3.227 68 G HA2 0.469 4.429 3.960 -0.000 0.000 0.171 68 G HA3 0.469 4.429 3.960 -0.000 0.000 0.171 68 G C 0.036 174.867 174.900 -0.115 0.000 1.463 68 G CA 0.196 45.209 45.100 -0.144 0.000 1.016 68 G HN 0.317 nan 8.290 nan 0.000 0.594 69 L N -1.037 120.133 121.223 -0.089 0.000 4.729 69 L HA 0.356 4.696 4.340 -0.000 0.000 0.475 69 L C -0.392 176.439 176.870 -0.065 0.000 0.998 69 L CA -0.035 54.753 54.840 -0.088 0.000 1.787 69 L CB -0.282 41.726 42.059 -0.085 0.000 1.626 69 L HN 0.445 nan 8.230 nan 0.000 0.597 70 N N -1.026 117.645 118.700 -0.048 0.000 2.229 70 N HA 0.485 5.225 4.740 -0.000 0.000 0.298 70 N C -0.512 174.989 175.510 -0.016 0.000 1.114 70 N CA -0.403 52.629 53.050 -0.031 0.000 0.776 70 N CB 1.841 40.315 38.487 -0.022 0.000 1.501 70 N HN 0.036 nan 8.380 nan 0.000 0.474 71 S N 0.560 116.254 115.700 -0.010 0.000 3.361 71 S HA 0.148 4.618 4.470 -0.000 0.000 0.396 71 S C 1.206 175.817 174.600 0.019 0.000 1.165 71 S CA 0.490 58.693 58.200 0.004 0.000 1.192 71 S CB -0.230 62.970 63.200 0.000 0.000 0.843 71 S HN 0.981 nan 8.310 nan 0.000 0.528 72 G N 2.362 111.183 108.800 0.035 0.000 2.480 72 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.193 72 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.193 72 G C 0.011 174.962 174.900 0.084 0.000 1.004 72 G CA -0.302 44.833 45.100 0.058 0.000 0.696 72 G HN 0.818 nan 8.290 nan 0.000 0.478 73 S N 2.015 117.741 115.700 0.043 0.000 2.498 73 S HA 0.498 4.968 4.470 -0.000 0.000 0.281 73 S C 0.351 174.961 174.600 0.017 0.000 1.265 73 S CA -0.159 58.041 58.200 0.001 0.000 1.071 73 S CB -0.024 63.123 63.200 -0.088 0.000 0.894 73 S HN 0.792 nan 8.310 nan 0.000 0.491 74 Y N 2.302 122.625 120.300 0.039 0.000 2.296 74 Y HA 0.640 5.190 4.550 -0.000 0.000 0.343 74 Y C 0.183 176.116 175.900 0.055 0.000 1.292 74 Y CA -1.355 56.773 58.100 0.046 0.000 1.490 74 Y CB 0.134 38.620 38.460 0.042 0.000 1.359 74 Y HN 0.483 nan 8.280 nan 0.000 0.599 75 I N 2.895 123.560 120.570 0.158 0.000 2.707 75 I HA 0.562 4.732 4.170 -0.000 0.000 0.309 75 I C -0.027 176.192 176.117 0.170 0.000 1.001 75 I CA -1.179 60.168 61.300 0.078 0.000 1.129 75 I CB 1.770 39.798 38.000 0.048 0.000 1.308 75 I HN 0.824 nan 8.210 nan 0.000 0.466 76 M N 4.908 124.580 119.600 0.120 0.000 3.012 76 M HA 0.474 4.954 4.480 -0.000 0.000 0.272 76 M C -2.039 174.348 176.300 0.146 0.000 1.187 76 M CA -0.711 54.688 55.300 0.166 0.000 0.813 76 M CB 1.931 34.658 32.600 0.211 0.000 1.626 76 M HN 0.625 nan 8.290 nan 0.000 0.507 77 I N -0.030 120.628 120.570 0.147 0.000 3.062 77 I HA 0.947 5.117 4.170 -0.000 0.000 0.318 77 I C -0.433 175.728 176.117 0.074 0.000 1.026 77 I CA -0.143 61.233 61.300 0.125 0.000 1.096 77 I CB 1.318 39.377 38.000 0.098 0.000 1.348 77 I HN 1.067 nan 8.210 nan 0.000 0.543 78 T N 0.754 115.337 114.554 0.050 0.000 2.820 78 T HA 0.070 4.420 4.350 -0.000 0.000 0.326 78 T C -1.532 173.171 174.700 0.005 0.000 1.856 78 T CA -0.657 61.457 62.100 0.023 0.000 1.023 78 T CB 0.682 69.562 68.868 0.019 0.000 1.810 78 T HN 0.926 nan 8.240 nan 0.000 0.514 79 D N 1.344 121.739 120.400 -0.008 0.000 2.520 79 D HA 0.034 4.674 4.640 -0.000 0.000 0.243 79 D C 1.585 177.870 176.300 -0.025 0.000 1.160 79 D CA 0.175 54.163 54.000 -0.021 0.000 0.877 79 D CB 0.617 41.404 40.800 -0.023 0.000 1.150 79 D HN 0.637 nan 8.370 nan 0.000 0.494 80 c N 2.535 121.112 118.600 -0.038 0.000 2.411 80 c HA -0.167 4.403 4.570 -0.000 0.000 0.279 80 c C 2.857 176.918 174.090 -0.048 0.000 1.288 80 c CA 1.117 57.416 56.329 -0.049 0.000 1.764 80 c CB -1.238 41.221 42.510 -0.085 0.000 1.974 80 c HN 0.777 nan 8.230 nan 0.000 0.498 81 S N 0.955 116.628 115.700 -0.045 0.000 2.406 81 S HA -0.134 4.336 4.470 -0.000 0.000 0.228 81 S C 1.539 176.119 174.600 -0.034 0.000 1.020 81 S CA 2.043 60.218 58.200 -0.040 0.000 0.965 81 S CB -0.705 62.473 63.200 -0.036 0.000 0.798 81 S HN 0.673 nan 8.310 nan 0.000 0.488 82 T N 1.774 116.310 114.554 -0.030 0.000 3.010 82 T HA 0.499 4.849 4.350 -0.000 0.000 0.252 82 T C 1.027 175.710 174.700 -0.029 0.000 1.047 82 T CA 0.415 62.499 62.100 -0.027 0.000 1.140 82 T CB -0.558 68.297 68.868 -0.022 0.000 0.885 82 T HN 0.641 nan 8.240 nan 0.000 0.464 83 A N 1.685 124.488 122.820 -0.028 0.000 2.466 83 A HA 0.638 4.958 4.320 -0.000 0.000 0.238 83 A C 0.783 178.342 177.584 -0.042 0.000 1.074 83 A CA -0.339 51.679 52.037 -0.032 0.000 0.774 83 A CB -0.332 18.654 19.000 -0.023 0.000 1.015 83 A HN 0.600 nan 8.150 nan 0.000 0.498 84 A N 0.689 123.478 122.820 -0.051 0.000 2.498 84 A HA 0.285 4.604 4.320 -0.000 0.000 0.239 84 A C 1.082 178.622 177.584 -0.073 0.000 1.068 84 A CA 0.609 52.609 52.037 -0.062 0.000 0.766 84 A CB -0.099 18.858 19.000 -0.071 0.000 1.003 84 A HN 1.056 nan 8.150 nan 0.000 0.497 85 E N 1.057 121.215 120.200 -0.070 0.000 2.051 85 E HA -0.192 4.158 4.350 -0.000 0.000 0.192 85 E C 0.374 176.910 176.600 -0.106 0.000 0.991 85 E CA 1.670 58.025 56.400 -0.076 0.000 0.799 85 E CB -0.022 29.642 29.700 -0.061 0.000 0.748 85 E HN 0.740 nan 8.360 nan 0.000 0.449 86 D N -0.846 119.488 120.400 -0.111 0.000 2.371 86 D HA -0.002 4.638 4.640 -0.000 0.000 0.234 86 D C 0.332 176.509 176.300 -0.205 0.000 1.049 86 D CA 0.735 54.648 54.000 -0.145 0.000 0.907 86 D CB 0.493 41.222 40.800 -0.118 0.000 0.891 86 D HN 0.264 nan 8.370 nan 0.000 0.531 87 A N -1.008 121.693 122.820 -0.198 0.000 2.508 87 A HA 0.117 4.437 4.320 -0.000 0.000 0.250 87 A C 1.689 179.124 177.584 -0.249 0.000 1.208 87 A CA -0.016 51.877 52.037 -0.240 0.000 0.960 87 A CB 0.519 19.425 19.000 -0.157 0.000 1.099 87 A HN 0.123 nan 8.150 nan 0.000 0.542 88 T N -0.514 113.914 114.554 -0.210 0.000 3.010 88 T HA 0.173 4.523 4.350 -0.000 0.000 0.257 88 T C 0.268 174.882 174.700 -0.143 0.000 1.020 88 T CA 0.078 62.117 62.100 -0.101 0.000 0.938 88 T CB -0.238 68.611 68.868 -0.031 0.000 1.049 88 T HN 0.163 nan 8.240 nan 0.000 0.522 89 K N 1.027 121.240 120.400 -0.311 0.000 2.118 89 K HA 0.458 4.778 4.320 -0.000 0.000 0.264 89 K C -0.997 175.286 176.600 -0.527 0.000 1.000 89 K CA -0.327 55.819 56.287 -0.236 0.000 0.929 89 K CB 0.989 33.393 32.500 -0.160 0.000 1.021 89 K HN 0.283 nan 8.250 nan 0.000 0.463 90 W N -0.245 121.039 121.300 -0.027 0.000 3.039 90 W HA 0.354 5.014 4.660 -0.000 0.000 0.354 90 W C -0.672 175.856 176.519 0.015 0.000 1.206 90 W CA -0.555 56.773 57.345 -0.030 0.000 1.134 90 W CB 1.574 30.993 29.460 -0.068 0.000 1.493 90 W HN 0.461 nan 8.180 nan 0.000 0.591 91 E N 0.568 120.967 120.200 0.332 0.000 2.334 91 E HA 0.375 4.725 4.350 -0.000 0.000 0.280 91 E C -1.709 175.009 176.600 0.197 0.000 0.899 91 E CA -0.408 56.119 56.400 0.211 0.000 0.813 91 E CB 1.690 31.468 29.700 0.130 0.000 1.318 91 E HN 0.191 nan 8.360 nan 0.000 0.399 92 V N 6.053 126.079 119.914 0.186 0.000 2.267 92 V HA 0.231 4.351 4.120 -0.000 0.000 0.254 92 V C 0.476 176.638 176.094 0.114 0.000 1.144 92 V CA -0.350 62.041 62.300 0.152 0.000 0.992 92 V CB -0.448 31.470 31.823 0.158 0.000 1.199 92 V HN 0.637 nan 8.190 nan 0.000 0.493 93 L N 4.098 125.382 121.223 0.102 0.000 2.476 93 L HA 0.309 4.649 4.340 -0.000 0.000 0.255 93 L C 1.750 178.662 176.870 0.070 0.000 1.218 93 L CA -0.238 54.643 54.840 0.068 0.000 0.819 93 L CB 0.587 42.671 42.059 0.041 0.000 1.119 93 L HN 0.596 nan 8.230 nan 0.000 0.485 94 I N -2.758 117.842 120.570 0.049 0.000 3.444 94 I HA -0.075 4.095 4.170 -0.000 0.000 0.287 94 I C 0.604 176.783 176.117 0.104 0.000 1.302 94 I CA 0.576 61.941 61.300 0.109 0.000 1.368 94 I CB -0.416 37.688 38.000 0.174 0.000 1.048 94 I HN 0.503 nan 8.210 nan 0.000 0.487 95 D N 1.981 122.361 120.400 -0.032 0.000 2.340 95 D HA 0.117 4.757 4.640 -0.000 0.000 0.220 95 D C 1.785 178.148 176.300 0.105 0.000 1.039 95 D CA 0.893 54.860 54.000 -0.055 0.000 0.866 95 D CB 0.239 40.953 40.800 -0.143 0.000 0.913 95 D HN 0.549 nan 8.370 nan 0.000 0.523 96 G N 0.466 109.349 108.800 0.137 0.000 2.160 96 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.251 96 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.251 96 G C 0.221 175.255 174.900 0.224 0.000 1.008 96 G CA 0.209 45.414 45.100 0.175 0.000 0.724 96 G HN 0.301 nan 8.290 nan 0.000 0.514 97 S N 0.156 115.968 115.700 0.187 0.000 2.448 97 S HA 0.560 5.030 4.470 -0.000 0.000 0.320 97 S C 0.749 175.460 174.600 0.186 0.000 1.071 97 S CA -0.588 57.739 58.200 0.212 0.000 1.113 97 S CB 0.524 63.808 63.200 0.140 0.000 0.972 97 S HN 0.331 nan 8.310 nan 0.000 0.465 98 I N 5.092 125.773 120.570 0.185 0.000 2.278 98 I HA 0.218 4.388 4.170 -0.000 0.000 0.300 98 I C 0.296 176.540 176.117 0.212 0.000 1.174 98 I CA 0.066 61.420 61.300 0.091 0.000 1.347 98 I CB -0.296 37.562 38.000 -0.236 0.000 1.473 98 I HN 0.508 nan 8.210 nan 0.000 0.595 99 I N 5.742 126.442 120.570 0.217 0.000 2.834 99 I HA 0.182 4.352 4.170 -0.000 0.000 0.305 99 I C 0.432 176.655 176.117 0.176 0.000 1.008 99 I CA -0.290 61.116 61.300 0.177 0.000 1.273 99 I CB 1.121 39.173 38.000 0.087 0.000 1.432 99 I HN 0.512 nan 8.210 nan 0.000 0.557 100 N N 6.573 125.260 118.700 -0.022 0.000 2.564 100 N HA 0.289 5.028 4.740 -0.000 0.000 0.248 100 N C -2.194 173.203 175.510 -0.188 0.000 0.986 100 N CA -1.960 50.920 53.050 -0.283 0.000 0.921 100 N CB 1.645 39.804 38.487 -0.548 0.000 1.136 100 N HN 0.246 nan 8.380 nan 0.000 0.509 101 P HA -0.244 nan 4.420 nan 0.000 0.224 101 P C 1.270 178.507 177.300 -0.105 0.000 1.153 101 P CA 1.470 64.514 63.100 -0.093 0.000 0.947 101 P CB 0.328 31.978 31.700 -0.083 0.000 0.790 102 S N -1.041 114.573 115.700 -0.144 0.000 2.374 102 S HA -0.115 4.355 4.470 -0.000 0.000 0.207 102 S C 2.054 176.584 174.600 -0.116 0.000 1.042 102 S CA 1.915 60.040 58.200 -0.126 0.000 1.034 102 S CB -1.102 62.009 63.200 -0.147 0.000 1.018 102 S HN 0.202 nan 8.310 nan 0.000 0.419 103 S N 0.620 116.233 115.700 -0.144 0.000 2.441 103 S HA -0.033 4.437 4.470 -0.000 0.000 0.242 103 S C 1.731 176.277 174.600 -0.090 0.000 1.018 103 S CA 1.140 59.269 58.200 -0.117 0.000 0.988 103 S CB -1.084 62.032 63.200 -0.140 0.000 0.778 103 S HN 1.117 nan 8.310 nan 0.000 0.498 104 G N 0.278 109.023 108.800 -0.092 0.000 2.189 104 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.267 104 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.267 104 G C 0.028 174.898 174.900 -0.050 0.000 0.975 104 G CA 0.433 45.495 45.100 -0.062 0.000 0.644 104 G HN 0.383 nan 8.290 nan 0.000 0.537 105 L N 0.157 121.347 121.223 -0.056 0.000 2.439 105 L HA 0.808 5.148 4.340 -0.000 0.000 0.259 105 L C 1.004 177.889 176.870 0.026 0.000 1.129 105 L CA -0.991 53.836 54.840 -0.022 0.000 0.803 105 L CB 1.277 43.323 42.059 -0.022 0.000 1.161 105 L HN 0.633 nan 8.230 nan 0.000 0.462 106 V N -0.555 119.398 119.914 0.066 0.000 2.914 106 V HA 0.556 4.676 4.120 -0.000 0.000 0.314 106 V C -0.056 176.130 176.094 0.154 0.000 1.084 106 V CA -1.084 61.297 62.300 0.134 0.000 0.963 106 V CB 1.855 33.741 31.823 0.104 0.000 1.025 106 V HN 0.816 nan 8.190 nan 0.000 0.432 107 M N 3.674 123.353 119.600 0.131 0.000 2.252 107 M HA 0.350 4.830 4.480 -0.000 0.000 0.348 107 M C -0.335 176.104 176.300 0.232 0.000 1.334 107 M CA 0.894 56.196 55.300 0.003 0.000 1.071 107 M CB 0.199 32.494 32.600 -0.508 0.000 1.763 107 M HN 1.032 nan 8.290 nan 0.000 0.452 108 T N 4.050 118.743 114.554 0.232 0.000 2.861 108 T HA 0.720 5.070 4.350 -0.000 0.000 0.287 108 T C -0.842 174.048 174.700 0.317 0.000 1.003 108 T CA -0.853 61.426 62.100 0.299 0.000 0.977 108 T CB 1.778 70.747 68.868 0.168 0.000 0.996 108 T HN 0.705 nan 8.240 nan 0.000 0.448 109 A N 3.512 126.523 122.820 0.318 0.000 2.394 109 A HA 0.643 4.963 4.320 -0.000 0.000 0.333 109 A C -1.870 175.789 177.584 0.125 0.000 1.397 109 A CA -1.728 50.456 52.037 0.245 0.000 0.884 109 A CB 0.287 19.414 19.000 0.212 0.000 1.147 109 A HN 0.546 nan 8.150 nan 0.000 0.505 110 P HA -0.076 nan 4.420 nan 0.000 0.221 110 P C 0.437 177.772 177.300 0.058 0.000 1.145 110 P CA 1.561 64.707 63.100 0.076 0.000 0.795 110 P CB 0.349 32.095 31.700 0.076 0.000 0.775 111 S N -2.604 113.135 115.700 0.066 0.000 2.535 111 S HA 0.508 4.978 4.470 -0.000 0.000 0.272 111 S C 0.877 175.509 174.600 0.054 0.000 1.149 111 S CA -0.300 57.930 58.200 0.049 0.000 0.888 111 S CB 0.833 64.062 63.200 0.049 0.000 1.110 111 S HN 0.028 nan 8.310 nan 0.000 0.463 112 G N 1.712 110.533 108.800 0.035 0.000 2.848 112 G HA2 0.400 4.360 3.960 -0.000 0.000 0.208 112 G HA3 0.400 4.360 3.960 -0.000 0.000 0.208 112 G C 0.660 175.587 174.900 0.044 0.000 1.152 112 G CA 0.359 45.481 45.100 0.037 0.000 0.789 112 G HN 1.212 nan 8.290 nan 0.000 0.531 113 A N 0.383 123.230 122.820 0.046 0.000 2.477 113 A HA 0.531 4.851 4.320 -0.000 0.000 0.246 113 A C 0.954 178.578 177.584 0.066 0.000 1.078 113 A CA -0.043 52.020 52.037 0.043 0.000 0.770 113 A CB 0.280 19.306 19.000 0.043 0.000 1.011 113 A HN 0.267 nan 8.150 nan 0.000 0.494 114 S N 0.823 116.550 115.700 0.045 0.000 2.558 114 S HA 0.167 4.637 4.470 -0.000 0.000 0.287 114 S C 1.354 176.066 174.600 0.187 0.000 1.321 114 S CA 0.884 59.132 58.200 0.080 0.000 1.048 114 S CB -0.078 63.091 63.200 -0.051 0.000 0.844 114 S HN 0.929 nan 8.310 nan 0.000 0.512 115 R N 0.118 120.810 120.500 0.320 0.000 3.749 115 R HA -0.141 4.199 4.340 -0.000 0.000 0.476 115 R C 0.041 176.443 176.300 0.170 0.000 0.814 115 R CA 1.372 57.639 56.100 0.278 0.000 1.494 115 R CB -2.302 28.142 30.300 0.240 0.000 2.164 115 R HN 0.691 nan 8.270 nan 0.000 0.473 116 T N 1.530 116.176 114.554 0.154 0.000 2.708 116 T HA -0.018 4.332 4.350 -0.000 0.000 0.271 116 T C 0.331 175.109 174.700 0.131 0.000 0.985 116 T CA 1.220 63.394 62.100 0.123 0.000 1.229 116 T CB 0.640 69.579 68.868 0.119 0.000 0.934 116 T HN 0.192 nan 8.240 nan 0.000 0.522 117 T N 6.373 120.986 114.554 0.098 0.000 2.853 117 T HA 0.175 4.525 4.350 -0.000 0.000 0.298 117 T C 0.655 175.428 174.700 0.122 0.000 0.978 117 T CA -0.895 61.261 62.100 0.093 0.000 1.152 117 T CB -0.079 68.810 68.868 0.035 0.000 0.914 117 T HN 0.277 nan 8.240 nan 0.000 0.539 118 L N 5.119 126.423 121.223 0.135 0.000 2.476 118 L HA 0.441 4.781 4.340 -0.000 0.000 0.264 118 L C 0.017 176.980 176.870 0.155 0.000 1.224 118 L CA 0.218 55.139 54.840 0.135 0.000 0.821 118 L CB 0.390 42.480 42.059 0.053 0.000 1.101 118 L HN 0.771 nan 8.230 nan 0.000 0.488 119 L N 0.565 121.872 121.223 0.140 0.000 2.751 119 L HA 0.354 4.694 4.340 -0.000 0.000 0.261 119 L C -0.804 176.135 176.870 0.114 0.000 0.927 119 L CA -0.485 54.444 54.840 0.148 0.000 0.968 119 L CB 1.002 43.158 42.059 0.162 0.000 1.432 119 L HN 0.149 nan 8.230 nan 0.000 0.439 120 L N 3.021 124.303 121.223 0.098 0.000 2.615 120 L HA 0.270 4.610 4.340 -0.000 0.000 0.271 120 L C 0.318 177.227 176.870 0.064 0.000 1.183 120 L CA 0.958 55.852 54.840 0.090 0.000 0.933 120 L CB 0.310 42.411 42.059 0.071 0.000 1.199 120 L HN 0.770 nan 8.230 nan 0.000 0.487 121 E N 2.431 122.670 120.200 0.065 0.000 2.393 121 E HA 0.309 4.659 4.350 -0.000 0.000 0.265 121 E C -0.595 176.016 176.600 0.018 0.000 0.941 121 E CA -1.067 55.358 56.400 0.043 0.000 0.801 121 E CB 1.321 31.053 29.700 0.053 0.000 1.313 121 E HN 0.339 nan 8.360 nan 0.000 0.435 122 N N 1.460 120.160 118.700 -0.000 0.000 2.412 122 N HA -0.071 4.669 4.740 -0.000 0.000 0.254 122 N C -0.269 175.209 175.510 -0.053 0.000 1.232 122 N CA 0.213 53.246 53.050 -0.027 0.000 0.880 122 N CB 0.095 38.565 38.487 -0.029 0.000 1.076 122 N HN 0.267 nan 8.380 nan 0.000 0.458 123 N N 2.634 121.278 118.700 -0.093 0.000 2.402 123 N HA 0.065 4.805 4.740 -0.000 0.000 0.259 123 N C 0.354 175.681 175.510 -0.305 0.000 1.167 123 N CA -0.105 52.833 53.050 -0.187 0.000 0.949 123 N CB -0.156 38.208 38.487 -0.205 0.000 1.212 123 N HN 0.565 nan 8.380 nan 0.000 0.493 124 I N -0.657 119.756 120.570 -0.261 0.000 4.009 124 I HA 0.377 4.547 4.170 -0.000 0.000 0.331 124 I C -0.708 175.335 176.117 -0.123 0.000 1.462 124 I CA -0.697 60.485 61.300 -0.196 0.000 1.117 124 I CB -0.690 37.264 38.000 -0.077 0.000 1.091 124 I HN 0.354 nan 8.210 nan 0.000 0.410 125 H N 1.009 120.062 119.070 -0.027 0.000 2.905 125 H HA 0.066 4.622 4.556 -0.000 0.000 0.331 125 H C -0.049 175.255 175.328 -0.041 0.000 1.078 125 H CA 0.527 56.554 56.048 -0.035 0.000 1.084 125 H CB -1.189 28.540 29.762 -0.056 0.000 1.617 125 H HN 0.724 nan 8.280 nan 0.000 0.383 126 A N 1.234 124.076 122.820 0.038 0.000 2.479 126 A HA 0.850 5.169 4.320 -0.000 0.000 0.296 126 A C 1.029 178.597 177.584 -0.027 0.000 1.121 126 A CA -0.331 51.707 52.037 0.002 0.000 0.743 126 A CB 1.188 20.190 19.000 0.003 0.000 1.323 126 A HN 0.810 nan 8.150 nan 0.000 0.415 127 A N 0.205 122.990 122.820 -0.059 0.000 2.248 127 A HA 0.110 4.429 4.320 -0.000 0.000 0.210 127 A C 1.866 179.387 177.584 -0.104 0.000 1.174 127 A CA 1.913 53.902 52.037 -0.081 0.000 0.750 127 A CB -0.829 18.121 19.000 -0.084 0.000 0.780 127 A HN 1.628 nan 8.150 nan 0.000 0.478 128 S N -0.912 114.746 115.700 -0.071 0.000 2.478 128 S HA -0.057 4.413 4.470 -0.000 0.000 0.222 128 S C 1.285 175.842 174.600 -0.071 0.000 1.008 128 S CA 0.577 58.735 58.200 -0.069 0.000 0.928 128 S CB -0.221 62.981 63.200 0.003 0.000 0.781 128 S HN 0.683 nan 8.310 nan 0.000 0.518 129 Q N 1.417 121.204 119.800 -0.023 0.000 2.204 129 Q HA 0.366 4.706 4.340 -0.000 0.000 0.209 129 Q C 0.550 176.541 176.000 -0.014 0.000 0.861 129 Q CA -0.147 55.727 55.803 0.119 0.000 0.971 129 Q CB 0.551 29.376 28.738 0.146 0.000 1.095 129 Q HN 0.566 nan 8.270 nan 0.000 0.486 130 G N 0.582 109.181 108.800 -0.335 0.000 2.370 130 G HA2 0.357 4.317 3.960 -0.000 0.000 0.272 130 G HA3 0.357 4.317 3.960 -0.000 0.000 0.272 130 G C -1.453 173.051 174.900 -0.660 0.000 1.208 130 G CA -0.295 44.633 45.100 -0.288 0.000 0.856 130 G HN 0.219 nan 8.290 nan 0.000 0.500 131 W N 0.594 121.922 121.300 0.048 0.000 3.326 131 W HA 0.431 5.091 4.660 -0.000 0.000 0.333 131 W C -0.400 176.138 176.519 0.032 0.000 1.108 131 W CA -0.720 56.640 57.345 0.025 0.000 1.245 131 W CB 2.011 31.463 29.460 -0.013 0.000 1.331 131 W HN 0.462 nan 8.180 nan 0.000 0.464 132 T N 2.681 117.373 114.554 0.229 0.000 2.786 132 T HA 0.379 4.729 4.350 -0.000 0.000 0.283 132 T C -0.973 173.812 174.700 0.143 0.000 0.992 132 T CA -0.536 61.651 62.100 0.145 0.000 0.954 132 T CB 1.530 70.443 68.868 0.075 0.000 0.934 132 T HN 0.287 nan 8.240 nan 0.000 0.440 133 V N 4.091 124.075 119.914 0.116 0.000 2.406 133 V HA 0.837 4.957 4.120 -0.000 0.000 0.272 133 V C -0.308 175.826 176.094 0.066 0.000 1.043 133 V CA 0.316 62.687 62.300 0.118 0.000 0.915 133 V CB 0.799 32.685 31.823 0.104 0.000 0.988 133 V HN 0.954 nan 8.190 nan 0.000 0.466 134 S N 4.737 120.493 115.700 0.093 0.000 2.633 134 S HA 0.351 4.821 4.470 -0.000 0.000 0.271 134 S C 0.021 174.669 174.600 0.079 0.000 1.112 134 S CA -0.491 57.745 58.200 0.060 0.000 0.828 134 S CB 1.401 64.612 63.200 0.020 0.000 1.086 134 S HN 0.767 nan 8.310 nan 0.000 0.461 135 N N 1.360 120.097 118.700 0.062 0.000 2.461 135 N HA 0.070 4.810 4.740 -0.000 0.000 0.188 135 N C -0.677 174.855 175.510 0.038 0.000 1.134 135 N CA 0.374 53.461 53.050 0.063 0.000 0.878 135 N CB -0.055 38.464 38.487 0.054 0.000 0.972 135 N HN 0.536 nan 8.380 nan 0.000 0.456 136 D N 1.003 121.416 120.400 0.021 0.000 2.472 136 D HA 0.075 4.715 4.640 -0.000 0.000 0.234 136 D C 1.253 177.545 176.300 -0.013 0.000 1.088 136 D CA -0.308 53.692 54.000 0.000 0.000 0.882 136 D CB 1.508 42.301 40.800 -0.011 0.000 1.037 136 D HN -0.106 nan 8.370 nan 0.000 0.520 137 V N 1.269 121.173 119.914 -0.016 0.000 3.380 137 V HA 0.075 4.195 4.120 -0.000 0.000 0.268 137 V C 0.629 176.660 176.094 -0.104 0.000 1.168 137 V CA 0.445 62.718 62.300 -0.045 0.000 1.156 137 V CB -0.277 31.530 31.823 -0.027 0.000 0.785 137 V HN 0.305 nan 8.190 nan 0.000 0.487 138 Q N 2.967 122.718 119.800 -0.082 0.000 2.296 138 Q HA 0.359 4.699 4.340 -0.000 0.000 0.263 138 Q C -2.189 173.745 176.000 -0.110 0.000 1.026 138 Q CA -1.556 54.188 55.803 -0.098 0.000 0.912 138 Q CB 0.758 29.462 28.738 -0.056 0.000 1.198 138 Q HN 0.466 nan 8.270 nan 0.000 0.407 139 P HA 0.109 nan 4.420 nan 0.000 0.271 139 P C -0.188 177.092 177.300 -0.034 0.000 1.233 139 P CA -0.218 62.809 63.100 -0.121 0.000 0.789 139 P CB 0.713 32.315 31.700 -0.163 0.000 0.951 140 I N 0.629 121.193 120.570 -0.010 0.000 2.395 140 I HA 0.302 4.472 4.170 -0.000 0.000 0.289 140 I C 0.738 176.884 176.117 0.049 0.000 1.023 140 I CA -0.178 61.123 61.300 0.002 0.000 1.350 140 I CB 0.758 38.739 38.000 -0.031 0.000 1.409 140 I HN 0.306 nan 8.210 nan 0.000 0.507 141 A N 4.879 127.727 122.820 0.047 0.000 2.249 141 A HA 0.750 5.070 4.320 -0.000 0.000 0.314 141 A C -0.113 177.519 177.584 0.080 0.000 1.290 141 A CA -0.258 51.822 52.037 0.072 0.000 0.893 141 A CB 0.797 19.824 19.000 0.046 0.000 1.165 141 A HN 0.689 nan 8.150 nan 0.000 0.530 142 T N 1.834 116.467 114.554 0.132 0.000 2.786 142 T HA 0.566 4.916 4.350 -0.000 0.000 0.316 142 T C -1.011 173.836 174.700 0.245 0.000 1.503 142 T CA -0.503 61.682 62.100 0.142 0.000 1.019 142 T CB 0.351 69.283 68.868 0.107 0.000 1.415 142 T HN 0.485 nan 8.240 nan 0.000 0.496 143 L N 1.812 123.167 121.223 0.221 0.000 2.416 143 L HA 0.729 5.069 4.340 -0.000 0.000 0.263 143 L C -0.285 176.730 176.870 0.242 0.000 1.065 143 L CA -0.952 54.072 54.840 0.307 0.000 0.798 143 L CB 0.882 43.064 42.059 0.206 0.000 1.267 143 L HN 0.545 nan 8.230 nan 0.000 0.467 144 I N 0.919 121.630 120.570 0.235 0.000 2.521 144 I HA 0.267 4.437 4.170 -0.000 0.000 0.277 144 I C -0.985 175.266 176.117 0.224 0.000 1.054 144 I CA -0.677 60.731 61.300 0.179 0.000 1.117 144 I CB 1.417 39.416 38.000 -0.002 0.000 1.217 144 I HN 0.127 nan 8.210 nan 0.000 0.469 145 V N 4.605 124.610 119.914 0.151 0.000 2.461 145 V HA 0.534 4.654 4.120 -0.000 0.000 0.275 145 V C 0.878 176.928 176.094 -0.073 0.000 1.047 145 V CA 0.022 62.357 62.300 0.058 0.000 0.955 145 V CB 0.813 32.658 31.823 0.037 0.000 0.988 145 V HN 0.930 nan 8.190 nan 0.000 0.471 146 G N 2.644 111.289 108.800 -0.259 0.000 2.508 146 G HA2 0.200 4.160 3.960 -0.000 0.000 0.217 146 G HA3 0.200 4.160 3.960 -0.000 0.000 0.217 146 G C -0.604 174.091 174.900 -0.342 0.000 2.004 146 G CA 0.125 44.806 45.100 -0.699 0.000 0.750 146 G HN 0.440 nan 8.290 nan 0.000 0.730 147 Y N 1.267 121.318 120.300 -0.415 0.000 2.420 147 Y HA 0.423 4.973 4.550 -0.000 0.000 0.334 147 Y C 0.937 176.746 175.900 -0.152 0.000 1.094 147 Y CA -1.601 56.347 58.100 -0.255 0.000 1.126 147 Y CB 1.262 39.585 38.460 -0.229 0.000 1.217 147 Y HN 0.473 nan 8.280 nan 0.000 0.462 148 N N 2.424 120.998 118.700 -0.210 0.000 2.714 148 N HA -0.242 4.498 4.740 -0.000 0.000 0.250 148 N C -0.074 175.380 175.510 -0.092 0.000 1.117 148 N CA 1.422 54.340 53.050 -0.220 0.000 0.719 148 N CB -0.593 37.757 38.487 -0.228 0.000 1.081 148 N HN 0.792 nan 8.380 nan 0.000 0.557 149 E N -1.967 118.201 120.200 -0.052 0.000 2.883 149 E HA -0.207 4.143 4.350 -0.000 0.000 0.271 149 E C 0.060 176.655 176.600 -0.008 0.000 1.049 149 E CA 1.488 57.872 56.400 -0.026 0.000 0.817 149 E CB -1.086 28.599 29.700 -0.025 0.000 1.407 149 E HN 0.653 nan 8.360 nan 0.000 0.434 150 M N -0.982 118.614 119.600 -0.007 0.000 2.368 150 M HA 0.364 4.844 4.480 -0.000 0.000 0.311 150 M C 0.159 176.491 176.300 0.053 0.000 1.168 150 M CA -0.517 54.800 55.300 0.029 0.000 1.044 150 M CB 1.293 33.917 32.600 0.041 0.000 1.506 150 M HN -0.009 nan 8.290 nan 0.000 0.475 151 c N 2.038 120.698 118.600 0.100 0.000 2.355 151 c HA 0.490 5.060 4.570 -0.000 0.000 0.332 151 c C 0.022 174.239 174.090 0.212 0.000 1.255 151 c CA -1.017 55.406 56.329 0.156 0.000 1.792 151 c CB 0.803 43.411 42.510 0.163 0.000 2.300 151 c HN 0.804 nan 8.230 nan 0.000 0.515 152 L N 4.852 126.246 121.223 0.286 0.000 2.456 152 L HA 0.275 4.615 4.340 -0.000 0.000 0.277 152 L C 0.260 177.400 176.870 0.449 0.000 1.124 152 L CA 0.665 55.691 54.840 0.309 0.000 0.880 152 L CB 0.083 42.299 42.059 0.262 0.000 1.192 152 L HN 0.851 nan 8.230 nan 0.000 0.463 153 Q N 4.901 124.845 119.800 0.239 0.000 2.274 153 Q HA 0.829 5.169 4.340 -0.000 0.000 0.260 153 Q C -0.924 175.060 176.000 -0.027 0.000 0.974 153 Q CA -0.665 55.208 55.803 0.118 0.000 0.876 153 Q CB 1.813 30.511 28.738 -0.066 0.000 1.297 153 Q HN 0.753 nan 8.270 nan 0.000 0.446 154 A N 2.607 125.348 122.820 -0.131 0.000 2.295 154 A HA 0.546 4.866 4.320 -0.000 0.000 0.318 154 A C -0.513 176.896 177.584 -0.291 0.000 1.134 154 A CA -0.746 51.185 52.037 -0.178 0.000 0.827 154 A CB 0.542 19.391 19.000 -0.251 0.000 1.136 154 A HN 0.954 nan 8.150 nan 0.000 0.493 155 N N 0.964 119.498 118.700 -0.275 0.000 2.528 155 N HA 0.315 5.054 4.740 -0.000 0.000 0.208 155 N C 0.718 176.146 175.510 -0.137 0.000 1.218 155 N CA 0.634 53.542 53.050 -0.236 0.000 1.112 155 N CB -0.476 37.837 38.487 -0.291 0.000 1.423 155 N HN 0.733 nan 8.380 nan 0.000 0.497 156 G N -0.172 108.574 108.800 -0.090 0.000 2.644 156 G HA2 0.413 4.373 3.960 -0.000 0.000 0.307 156 G HA3 0.413 4.373 3.960 -0.000 0.000 0.307 156 G C -1.033 173.846 174.900 -0.035 0.000 1.250 156 G CA -0.374 44.695 45.100 -0.052 0.000 0.996 156 G HN 0.302 nan 8.290 nan 0.000 0.489 157 E N -0.481 119.704 120.200 -0.025 0.000 2.452 157 E HA 0.064 4.414 4.350 -0.000 0.000 0.261 157 E C 0.234 176.835 176.600 0.001 0.000 0.987 157 E CA 0.451 56.843 56.400 -0.013 0.000 0.926 157 E CB -0.103 29.589 29.700 -0.013 0.000 0.934 157 E HN 0.541 nan 8.360 nan 0.000 0.452 158 N N 2.510 121.214 118.700 0.008 0.000 2.738 158 N HA -0.250 4.489 4.740 -0.000 0.000 0.249 158 N C -1.574 173.952 175.510 0.028 0.000 1.047 158 N CA 0.802 53.862 53.050 0.017 0.000 0.707 158 N CB -1.274 37.222 38.487 0.015 0.000 0.937 158 N HN 0.532 nan 8.380 nan 0.000 0.545 159 N N -0.106 118.611 118.700 0.028 0.000 2.336 159 N HA 0.240 4.980 4.740 -0.000 0.000 0.290 159 N C -1.015 174.526 175.510 0.051 0.000 1.058 159 N CA -0.801 52.278 53.050 0.048 0.000 0.865 159 N CB 1.065 39.573 38.487 0.035 0.000 1.581 159 N HN 0.144 nan 8.380 nan 0.000 0.480 160 N N 0.333 119.097 118.700 0.108 0.000 2.265 160 N HA 0.005 4.745 4.740 -0.000 0.000 0.231 160 N C -0.467 175.091 175.510 0.081 0.000 1.266 160 N CA 0.477 53.605 53.050 0.131 0.000 0.862 160 N CB 0.814 39.430 38.487 0.215 0.000 1.100 160 N HN 0.199 nan 8.380 nan 0.000 0.439 161 V N -0.687 119.274 119.914 0.079 0.000 2.417 161 V HA 0.724 4.844 4.120 -0.000 0.000 0.291 161 V C -0.768 175.415 176.094 0.149 0.000 1.024 161 V CA -0.863 61.436 62.300 -0.002 0.000 0.861 161 V CB 0.432 32.265 31.823 0.016 0.000 0.985 161 V HN 0.789 nan 8.190 nan 0.000 0.436 162 W N 3.237 124.604 121.300 0.111 0.000 2.902 162 W HA 0.872 5.532 4.660 -0.000 0.000 0.346 162 W C -0.843 175.748 176.519 0.120 0.000 1.139 162 W CA -2.071 55.334 57.345 0.101 0.000 1.139 162 W CB 1.771 31.271 29.460 0.067 0.000 1.439 162 W HN 0.586 nan 8.180 nan 0.000 0.558 163 M N 3.140 123.001 119.600 0.434 0.000 2.162 163 M HA 0.205 4.685 4.480 -0.000 0.000 0.356 163 M C -0.131 176.382 176.300 0.354 0.000 1.303 163 M CA 0.617 56.095 55.300 0.297 0.000 1.116 163 M CB 0.559 33.265 32.600 0.176 0.000 1.632 163 M HN 0.380 nan 8.290 nan 0.000 0.469 164 E N 1.965 122.319 120.200 0.257 0.000 2.299 164 E HA 0.211 4.561 4.350 -0.000 0.000 0.265 164 E C -1.195 175.485 176.600 0.133 0.000 0.911 164 E CA -0.676 55.861 56.400 0.229 0.000 0.789 164 E CB 1.385 31.218 29.700 0.221 0.000 1.246 164 E HN 0.540 nan 8.360 nan 0.000 0.427 165 D N 1.131 121.592 120.400 0.101 0.000 2.502 165 D HA -0.054 4.586 4.640 -0.000 0.000 0.249 165 D C -0.197 176.140 176.300 0.061 0.000 1.188 165 D CA 0.463 54.501 54.000 0.064 0.000 0.890 165 D CB 0.258 41.086 40.800 0.047 0.000 1.140 165 D HN 0.314 nan 8.370 nan 0.000 0.505 166 c N 3.742 122.376 118.600 0.057 0.000 2.409 166 c HA -0.110 4.460 4.570 -0.000 0.000 0.398 166 c C 0.915 175.031 174.090 0.043 0.000 1.507 166 c CA 0.006 56.370 56.329 0.058 0.000 1.460 166 c CB -0.781 41.761 42.510 0.054 0.000 2.472 166 c HN 0.457 nan 8.230 nan 0.000 0.614 167 D N 2.676 123.100 120.400 0.039 0.000 2.375 167 D HA 0.172 4.812 4.640 -0.000 0.000 0.259 167 D C 0.599 176.908 176.300 0.015 0.000 1.235 167 D CA -0.369 53.644 54.000 0.023 0.000 0.924 167 D CB 1.135 41.945 40.800 0.016 0.000 1.143 167 D HN 0.274 nan 8.370 nan 0.000 0.529 168 V N 3.577 123.502 119.914 0.018 0.000 2.324 168 V HA -0.252 3.868 4.120 -0.000 0.000 0.250 168 V C 2.190 178.284 176.094 -0.001 0.000 1.060 168 V CA 3.382 65.691 62.300 0.015 0.000 1.042 168 V CB -0.604 31.230 31.823 0.018 0.000 0.650 168 V HN 0.785 nan 8.190 nan 0.000 0.450 169 T N -1.362 113.190 114.554 -0.004 0.000 2.833 169 T HA -0.113 4.237 4.350 -0.000 0.000 0.269 169 T C 1.329 176.015 174.700 -0.024 0.000 1.054 169 T CA 1.255 63.348 62.100 -0.011 0.000 1.135 169 T CB -0.655 68.208 68.868 -0.008 0.000 0.869 169 T HN 0.760 nan 8.240 nan 0.000 0.466 170 S N 1.014 116.698 115.700 -0.027 0.000 2.562 170 S HA 0.227 4.697 4.470 -0.000 0.000 0.281 170 S C 1.331 175.885 174.600 -0.078 0.000 1.333 170 S CA -0.315 57.857 58.200 -0.046 0.000 1.052 170 S CB 1.264 64.440 63.200 -0.040 0.000 0.884 170 S HN 0.666 nan 8.310 nan 0.000 0.506 171 V N 2.164 122.018 119.914 -0.100 0.000 3.506 171 V HA 0.207 4.327 4.120 -0.000 0.000 0.263 171 V C 1.859 177.815 176.094 -0.230 0.000 1.203 171 V CA 0.650 62.863 62.300 -0.145 0.000 1.133 171 V CB -1.086 30.665 31.823 -0.120 0.000 0.802 171 V HN 0.806 nan 8.190 nan 0.000 0.459 172 Q N 0.817 120.495 119.800 -0.205 0.000 2.515 172 Q HA 0.075 4.415 4.340 -0.000 0.000 0.212 172 Q C 1.788 177.578 176.000 -0.350 0.000 0.970 172 Q CA 1.128 56.771 55.803 -0.266 0.000 0.941 172 Q CB -0.092 28.538 28.738 -0.180 0.000 0.998 172 Q HN 0.797 nan 8.270 nan 0.000 0.518 173 Q N -1.052 118.564 119.800 -0.306 0.000 2.149 173 Q HA 0.159 4.499 4.340 -0.000 0.000 0.221 173 Q C -0.527 175.252 176.000 -0.368 0.000 0.807 173 Q CA -0.060 55.599 55.803 -0.240 0.000 1.000 173 Q CB 1.023 29.754 28.738 -0.011 0.000 1.157 173 Q HN 0.356 nan 8.270 nan 0.000 0.487 174 Q N 0.430 119.941 119.800 -0.481 0.000 2.274 174 Q HA 0.263 4.603 4.340 -0.000 0.000 0.256 174 Q C -1.202 174.473 176.000 -0.541 0.000 0.927 174 Q CA 0.087 55.694 55.803 -0.326 0.000 0.939 174 Q CB 0.815 29.442 28.738 -0.185 0.000 1.201 174 Q HN 0.099 nan 8.270 nan 0.000 0.426 175 W N 0.624 121.929 121.300 0.009 0.000 2.781 175 W HA 0.666 5.326 4.660 -0.000 0.000 0.345 175 W C -0.665 175.879 176.519 0.042 0.000 1.085 175 W CA -0.885 56.469 57.345 0.014 0.000 1.198 175 W CB 1.503 30.969 29.460 0.010 0.000 1.423 175 W HN 0.545 nan 8.180 nan 0.000 0.532 176 A N 2.877 125.889 122.820 0.320 0.000 2.310 176 A HA 0.654 4.974 4.320 -0.000 0.000 0.304 176 A C -1.069 176.705 177.584 0.316 0.000 1.231 176 A CA -0.743 51.458 52.037 0.272 0.000 0.799 176 A CB 0.233 19.407 19.000 0.291 0.000 1.162 176 A HN 0.699 nan 8.150 nan 0.000 0.486 177 L N 3.688 125.042 121.223 0.218 0.000 2.401 177 L HA 0.236 4.576 4.340 -0.000 0.000 0.283 177 L C -0.180 176.818 176.870 0.214 0.000 1.151 177 L CA 0.005 54.943 54.840 0.163 0.000 0.942 177 L CB -0.682 41.344 42.059 -0.054 0.000 1.283 177 L HN 0.671 nan 8.230 nan 0.000 0.442 178 F N 1.659 121.631 119.950 0.036 0.000 2.539 178 F HA -0.070 4.457 4.527 -0.000 0.000 0.340 178 F C 1.387 177.184 175.800 -0.004 0.000 1.185 178 F CA -0.114 57.894 58.000 0.014 0.000 1.333 178 F CB 0.924 39.934 39.000 0.018 0.000 1.152 178 F HN 0.521 nan 8.300 nan 0.000 0.602 179 D N -0.409 120.004 120.400 0.022 0.000 2.277 179 D HA -0.131 4.509 4.640 -0.000 0.000 0.208 179 D C 1.139 177.455 176.300 0.026 0.000 0.962 179 D CA 0.874 54.879 54.000 0.008 0.000 0.865 179 D CB -0.259 40.520 40.800 -0.036 0.000 0.939 179 D HN 0.460 nan 8.370 nan 0.000 0.510 180 D N 0.148 120.571 120.400 0.039 0.000 2.352 180 D HA -0.075 4.565 4.640 -0.000 0.000 0.232 180 D C 0.224 176.530 176.300 0.010 0.000 1.055 180 D CA 0.000 53.956 54.000 -0.074 0.000 0.891 180 D CB 0.087 40.836 40.800 -0.085 0.000 0.897 180 D HN -0.201 nan 8.370 nan 0.000 0.529 181 R N -0.794 119.772 120.500 0.109 0.000 3.654 181 R HA -0.115 4.225 4.340 -0.000 0.000 0.302 181 R C -0.368 176.059 176.300 0.211 0.000 1.166 181 R CA 1.028 57.232 56.100 0.173 0.000 0.810 181 R CB -3.499 26.891 30.300 0.151 0.000 1.323 181 R HN 0.600 nan 8.270 nan 0.000 0.478 182 T N -2.522 112.161 114.554 0.214 0.000 2.824 182 T HA 0.795 5.145 4.350 -0.000 0.000 0.282 182 T C 0.471 175.306 174.700 0.224 0.000 0.993 182 T CA -0.934 61.287 62.100 0.202 0.000 0.967 182 T CB 1.994 70.879 68.868 0.028 0.000 0.960 182 T HN 0.182 nan 8.240 nan 0.000 0.441 183 I N 4.071 124.814 120.570 0.288 0.000 2.291 183 I HA 0.400 4.570 4.170 -0.000 0.000 0.290 183 I C 0.601 176.809 176.117 0.151 0.000 1.050 183 I CA -0.853 60.561 61.300 0.190 0.000 1.245 183 I CB 0.501 38.514 38.000 0.021 0.000 1.405 183 I HN 0.518 nan 8.210 nan 0.000 0.478 184 R N 5.161 125.717 120.500 0.094 0.000 2.664 184 R HA 0.561 4.901 4.340 -0.000 0.000 0.286 184 R C -0.504 175.874 176.300 0.130 0.000 0.967 184 R CA -1.023 55.095 56.100 0.031 0.000 0.933 184 R CB 2.179 32.316 30.300 -0.272 0.000 1.146 184 R HN 0.402 nan 8.270 nan 0.000 0.468 185 V N 2.711 122.650 119.914 0.041 0.000 2.557 185 V HA -0.109 4.011 4.120 -0.000 0.000 0.301 185 V C 1.008 177.042 176.094 -0.099 0.000 1.026 185 V CA 0.383 62.588 62.300 -0.158 0.000 1.137 185 V CB 0.329 31.997 31.823 -0.259 0.000 0.917 185 V HN 0.869 nan 8.190 nan 0.000 0.484 186 N N 5.368 124.001 118.700 -0.111 0.000 2.094 186 N HA -0.191 4.549 4.740 -0.000 0.000 0.191 186 N C 1.465 176.945 175.510 -0.051 0.000 1.023 186 N CA 2.313 55.340 53.050 -0.037 0.000 0.857 186 N CB -0.279 38.177 38.487 -0.051 0.000 1.013 186 N HN 0.931 nan 8.380 nan 0.000 0.426 187 N N -0.410 118.226 118.700 -0.108 0.000 2.003 187 N HA -0.046 4.694 4.740 -0.000 0.000 0.195 187 N C -0.417 175.060 175.510 -0.056 0.000 1.083 187 N CA 1.222 54.221 53.050 -0.086 0.000 0.875 187 N CB -0.472 37.945 38.487 -0.116 0.000 1.067 187 N HN -0.003 nan 8.380 nan 0.000 0.428 188 S N 0.519 116.178 115.700 -0.068 0.000 2.642 188 S HA 0.240 4.710 4.470 -0.000 0.000 0.309 188 S C 0.450 175.023 174.600 -0.046 0.000 1.125 188 S CA -0.250 57.922 58.200 -0.047 0.000 1.055 188 S CB 0.284 63.453 63.200 -0.053 0.000 1.157 188 S HN 0.220 nan 8.310 nan 0.000 0.513 189 R N 1.767 122.259 120.500 -0.014 0.000 2.389 189 R HA 0.018 4.358 4.340 -0.000 0.000 0.210 189 R C 1.686 177.929 176.300 -0.096 0.000 1.157 189 R CA 0.240 56.329 56.100 -0.020 0.000 1.169 189 R CB -0.295 30.085 30.300 0.133 0.000 1.004 189 R HN 0.636 nan 8.270 nan 0.000 0.482 190 G N -0.777 107.978 108.800 -0.074 0.000 3.159 190 G HA2 0.144 4.104 3.960 -0.000 0.000 0.232 190 G HA3 0.144 4.104 3.960 -0.000 0.000 0.232 190 G C -0.204 174.645 174.900 -0.085 0.000 1.116 190 G CA -0.209 44.844 45.100 -0.078 0.000 0.767 190 G HN 0.038 nan 8.290 nan 0.000 0.547 191 L N 1.148 122.320 121.223 -0.085 0.000 2.325 191 L HA 0.499 4.839 4.340 -0.000 0.000 0.281 191 L C -0.346 176.498 176.870 -0.043 0.000 1.004 191 L CA -0.598 54.209 54.840 -0.054 0.000 0.823 191 L CB 1.768 43.805 42.059 -0.036 0.000 1.236 191 L HN -0.111 nan 8.230 nan 0.000 0.415 192 c N 1.813 120.397 118.600 -0.026 0.000 2.397 192 c HA 0.475 5.045 4.570 -0.000 0.000 0.343 192 c C 0.741 174.893 174.090 0.104 0.000 1.188 192 c CA -1.017 55.325 56.329 0.021 0.000 1.992 192 c CB 1.766 44.268 42.510 -0.013 0.000 2.358 192 c HN 0.512 nan 8.230 nan 0.000 0.518 193 V N 3.468 123.487 119.914 0.175 0.000 2.266 193 V HA 0.080 4.200 4.120 -0.000 0.000 0.240 193 V C 0.642 176.934 176.094 0.331 0.000 1.225 193 V CA 0.690 63.094 62.300 0.173 0.000 1.237 193 V CB -1.308 30.478 31.823 -0.062 0.000 1.343 193 V HN 1.010 nan 8.190 nan 0.000 0.496 194 T N 3.578 118.242 114.554 0.184 0.000 2.832 194 T HA 0.271 4.621 4.350 -0.000 0.000 0.296 194 T C 0.696 175.477 174.700 0.135 0.000 0.968 194 T CA -0.015 62.164 62.100 0.132 0.000 1.107 194 T CB 1.260 70.153 68.868 0.040 0.000 0.916 194 T HN 0.779 nan 8.240 nan 0.000 0.517 195 S N 2.696 118.465 115.700 0.115 0.000 2.640 195 S HA 0.187 4.656 4.470 -0.000 0.000 0.262 195 S C 0.759 175.339 174.600 -0.033 0.000 1.232 195 S CA -0.253 57.995 58.200 0.080 0.000 0.988 195 S CB 0.408 63.623 63.200 0.025 0.000 1.034 195 S HN 0.707 nan 8.310 nan 0.000 0.569 196 N N -1.119 117.547 118.700 -0.057 0.000 2.177 196 N HA 0.436 5.176 4.740 -0.000 0.000 0.218 196 N C -0.000 175.415 175.510 -0.157 0.000 1.182 196 N CA 0.318 53.319 53.050 -0.081 0.000 0.882 196 N CB 1.009 39.482 38.487 -0.023 0.000 1.052 196 N HN 0.839 nan 8.380 nan 0.000 0.519 197 G N -1.030 107.600 108.800 -0.283 0.000 2.335 197 G HA2 0.095 4.055 3.960 -0.000 0.000 0.291 197 G HA3 0.095 4.055 3.960 -0.000 0.000 0.291 197 G C -1.212 173.336 174.900 -0.587 0.000 1.261 197 G CA -0.546 44.304 45.100 -0.417 0.000 0.871 197 G HN 0.162 nan 8.290 nan 0.000 0.491 198 Y N -1.251 119.049 120.300 0.000 0.000 2.499 198 Y HA 0.497 5.047 4.550 -0.000 0.000 0.253 198 Y C 1.110 177.007 175.900 -0.006 0.000 1.105 198 Y CA -0.089 58.004 58.100 -0.012 0.000 1.240 198 Y CB 1.524 39.971 38.460 -0.022 0.000 1.289 198 Y HN 0.420 nan 8.280 nan 0.000 0.534 199 V N 2.123 122.103 119.914 0.110 0.000 2.498 199 V HA 0.325 4.445 4.120 -0.000 0.000 0.279 199 V C 0.260 176.391 176.094 0.062 0.000 1.048 199 V CA -0.810 61.534 62.300 0.073 0.000 0.967 199 V CB 0.867 32.727 31.823 0.062 0.000 0.988 199 V HN 0.339 nan 8.190 nan 0.000 0.473 200 S N 6.013 121.736 115.700 0.037 0.000 2.558 200 S HA 0.216 4.686 4.470 -0.000 0.000 0.293 200 S C 0.315 175.019 174.600 0.172 0.000 1.292 200 S CA 0.187 58.428 58.200 0.068 0.000 1.063 200 S CB 0.309 63.433 63.200 -0.126 0.000 0.831 200 S HN 0.968 nan 8.310 nan 0.000 0.499 201 K N -1.279 119.273 120.400 0.253 0.000 3.392 201 K HA -0.104 4.216 4.320 -0.000 0.000 0.288 201 K C -1.129 175.540 176.600 0.115 0.000 1.373 201 K CA 0.602 57.007 56.287 0.197 0.000 0.873 201 K CB -1.126 31.480 32.500 0.177 0.000 1.547 201 K HN 0.683 nan 8.250 nan 0.000 0.491 202 D N 0.966 121.427 120.400 0.101 0.000 2.177 202 D HA 0.326 4.966 4.640 -0.000 0.000 0.247 202 D C 0.482 176.822 176.300 0.066 0.000 1.063 202 D CA -0.348 53.689 54.000 0.061 0.000 0.867 202 D CB 0.895 41.711 40.800 0.027 0.000 1.168 202 D HN 0.056 nan 8.370 nan 0.000 0.445 203 L N 1.898 123.154 121.223 0.055 0.000 2.474 203 L HA 0.269 4.609 4.340 -0.000 0.000 0.259 203 L C 0.387 177.293 176.870 0.060 0.000 1.232 203 L CA -0.064 54.813 54.840 0.062 0.000 0.821 203 L CB 0.362 42.457 42.059 0.060 0.000 1.108 203 L HN 0.267 nan 8.230 nan 0.000 0.495 204 I N 1.612 122.220 120.570 0.063 0.000 2.503 204 I HA 0.240 4.410 4.170 -0.000 0.000 0.282 204 I C 0.031 176.177 176.117 0.048 0.000 1.059 204 I CA -0.479 60.855 61.300 0.057 0.000 1.081 204 I CB 1.550 39.560 38.000 0.018 0.000 1.210 204 I HN 0.339 nan 8.210 nan 0.000 0.450 205 V N 4.067 124.013 119.914 0.053 0.000 3.547 205 V HA 0.649 4.769 4.120 -0.000 0.000 0.289 205 V C -0.188 175.938 176.094 0.053 0.000 1.226 205 V CA -0.655 61.674 62.300 0.049 0.000 0.966 205 V CB 1.832 33.682 31.823 0.045 0.000 1.255 205 V HN 0.491 nan 8.190 nan 0.000 0.466 206 I N 1.605 122.202 120.570 0.045 0.000 2.521 206 I HA 0.631 4.801 4.170 -0.000 0.000 0.277 206 I C -0.086 176.047 176.117 0.027 0.000 1.054 206 I CA -0.502 60.829 61.300 0.052 0.000 1.117 206 I CB 0.889 38.923 38.000 0.056 0.000 1.217 206 I HN 0.816 nan 8.210 nan 0.000 0.469 207 R N 2.981 123.497 120.500 0.026 0.000 2.930 207 R HA 0.687 5.027 4.340 -0.000 0.000 0.257 207 R C -0.580 175.719 176.300 -0.001 0.000 1.107 207 R CA -1.192 54.913 56.100 0.009 0.000 0.999 207 R CB 1.101 31.406 30.300 0.007 0.000 1.209 207 R HN 0.149 nan 8.270 nan 0.000 0.486 208 K N 0.170 120.563 120.400 -0.012 0.000 2.505 208 K HA -0.025 4.294 4.320 -0.000 0.000 0.272 208 K C -0.657 175.925 176.600 -0.029 0.000 0.963 208 K CA 0.470 56.743 56.287 -0.023 0.000 0.932 208 K CB 0.242 32.730 32.500 -0.019 0.000 0.924 208 K HN 0.527 nan 8.250 nan 0.000 0.520 209 c N 2.165 120.737 118.600 -0.047 0.000 2.350 209 c HA 0.327 4.897 4.570 -0.000 0.000 0.348 209 c C 0.006 174.071 174.090 -0.041 0.000 1.260 209 c CA -0.507 55.787 56.329 -0.058 0.000 1.966 209 c CB 0.489 42.936 42.510 -0.105 0.000 2.380 209 c HN 0.745 nan 8.230 nan 0.000 0.535 210 Q N 1.234 121.012 119.800 -0.036 0.000 2.052 210 Q HA 0.205 4.545 4.340 -0.000 0.000 0.250 210 Q C 0.788 176.774 176.000 -0.025 0.000 0.851 210 Q CA 0.254 56.042 55.803 -0.024 0.000 1.029 210 Q CB 0.249 28.978 28.738 -0.014 0.000 1.274 210 Q HN 1.200 nan 8.270 nan 0.000 0.411 211 G N 1.527 110.304 108.800 -0.039 0.000 2.269 211 G HA2 -0.302 3.657 3.960 -0.000 0.000 0.277 211 G HA3 -0.302 3.657 3.960 -0.000 0.000 0.277 211 G C 0.119 174.998 174.900 -0.035 0.000 1.008 211 G CA 0.234 45.308 45.100 -0.043 0.000 0.774 211 G HN 0.279 nan 8.290 nan 0.000 0.511 212 L N -0.391 120.808 121.223 -0.039 0.000 2.483 212 L HA 0.519 4.859 4.340 -0.000 0.000 0.275 212 L C 1.927 178.767 176.870 -0.050 0.000 1.220 212 L CA 1.155 55.977 54.840 -0.031 0.000 0.833 212 L CB 0.628 42.663 42.059 -0.040 0.000 1.102 212 L HN 0.344 nan 8.230 nan 0.000 0.490 213 A N 1.031 123.853 122.820 0.004 0.000 2.066 213 A HA -0.095 4.225 4.320 -0.000 0.000 0.218 213 A C 1.805 179.351 177.584 -0.062 0.000 1.157 213 A CA 1.440 53.489 52.037 0.021 0.000 0.670 213 A CB -0.825 18.258 19.000 0.139 0.000 0.804 213 A HN 0.877 nan 8.150 nan 0.000 0.453 214 T N -2.970 111.515 114.554 -0.114 0.000 3.113 214 T HA 0.033 4.383 4.350 -0.000 0.000 0.256 214 T C 1.244 175.675 174.700 -0.448 0.000 1.131 214 T CA 0.957 62.889 62.100 -0.281 0.000 1.074 214 T CB -0.144 68.566 68.868 -0.265 0.000 0.944 214 T HN 0.575 nan 8.240 nan 0.000 0.516 215 Q N -0.110 119.467 119.800 -0.372 0.000 2.247 215 Q HA 0.278 4.618 4.340 -0.000 0.000 0.204 215 Q C 0.134 175.776 176.000 -0.597 0.000 0.872 215 Q CA -0.404 55.177 55.803 -0.371 0.000 0.951 215 Q CB 0.553 29.219 28.738 -0.120 0.000 1.099 215 Q HN 0.116 nan 8.270 nan 0.000 0.501 216 R N 0.258 120.341 120.500 -0.696 0.000 2.221 216 R HA 0.203 4.543 4.340 -0.000 0.000 0.327 216 R C -1.544 174.340 176.300 -0.692 0.000 1.033 216 R CA 0.028 55.847 56.100 -0.468 0.000 0.887 216 R CB 0.144 30.311 30.300 -0.221 0.000 1.057 216 R HN 0.121 nan 8.270 nan 0.000 0.455 217 W N 4.918 126.268 121.300 0.083 0.000 2.619 217 W HA 0.290 4.950 4.660 -0.000 0.000 0.327 217 W C -0.512 176.146 176.519 0.232 0.000 1.027 217 W CA -0.960 56.424 57.345 0.065 0.000 1.233 217 W CB 1.133 30.570 29.460 -0.038 0.000 1.370 217 W HN 0.374 nan 8.180 nan 0.000 0.453 218 F N 4.462 124.581 119.950 0.282 0.000 2.347 218 F HA 0.518 5.045 4.527 -0.000 0.000 0.366 218 F C -0.754 175.196 175.800 0.250 0.000 1.107 218 F CA -1.968 56.191 58.000 0.264 0.000 1.058 218 F CB 0.178 39.264 39.000 0.144 0.000 1.236 218 F HN 0.142 nan 8.300 nan 0.000 0.456 219 F N 5.108 124.782 119.950 -0.460 0.000 2.604 219 F HA 0.065 4.592 4.527 -0.000 0.000 0.337 219 F C 1.161 176.442 175.800 -0.865 0.000 1.294 219 F CA -0.078 57.624 58.000 -0.496 0.000 1.066 219 F CB -0.923 37.923 39.000 -0.257 0.000 1.391 219 F HN 0.477 nan 8.300 nan 0.000 0.652 220 N N 1.252 119.475 118.700 -0.795 0.000 2.357 220 N HA -0.154 4.586 4.740 -0.000 0.000 0.257 220 N C 1.477 176.857 175.510 -0.217 0.000 1.250 220 N CA 0.618 53.317 53.050 -0.584 0.000 0.862 220 N CB 0.900 39.292 38.487 -0.158 0.000 1.066 220 N HN 0.524 nan 8.380 nan 0.000 0.468 221 S N 2.136 117.779 115.700 -0.094 0.000 2.465 221 S HA -0.176 4.294 4.470 -0.000 0.000 0.241 221 S C 1.139 175.745 174.600 0.010 0.000 1.000 221 S CA 1.432 59.628 58.200 -0.006 0.000 0.964 221 S CB -0.172 63.056 63.200 0.047 0.000 0.763 221 S HN 0.749 nan 8.310 nan 0.000 0.512 222 D N -0.198 120.209 120.400 0.012 0.000 2.363 222 D HA 0.140 4.779 4.640 -0.000 0.000 0.220 222 D C 1.516 177.826 176.300 0.017 0.000 0.994 222 D CA 1.037 55.050 54.000 0.022 0.000 0.890 222 D CB -0.621 40.199 40.800 0.033 0.000 0.906 222 D HN 0.650 nan 8.370 nan 0.000 0.530 223 G N 0.131 108.937 108.800 0.009 0.000 2.238 223 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.217 223 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.217 223 G C 0.363 175.293 174.900 0.051 0.000 0.996 223 G CA 0.312 45.430 45.100 0.031 0.000 0.632 223 G HN 0.810 nan 8.290 nan 0.000 0.503 224 S N -0.386 115.328 115.700 0.023 0.000 2.601 224 S HA 0.665 5.135 4.470 -0.000 0.000 0.271 224 S C -0.033 174.488 174.600 -0.133 0.000 1.305 224 S CA -0.036 58.189 58.200 0.041 0.000 1.022 224 S CB 2.230 65.458 63.200 0.047 0.000 0.940 224 S HN 1.042 nan 8.310 nan 0.000 0.525 225 V N 3.454 123.214 119.914 -0.256 0.000 2.284 225 V HA 0.447 4.567 4.120 -0.000 0.000 0.274 225 V C 0.194 176.143 176.094 -0.242 0.000 1.023 225 V CA -0.516 61.465 62.300 -0.533 0.000 0.808 225 V CB 0.369 31.519 31.823 -1.122 0.000 1.035 225 V HN 0.911 nan 8.190 nan 0.000 0.445 226 V N 2.598 122.519 119.914 0.011 0.000 3.093 226 V HA 0.759 4.879 4.120 -0.000 0.000 0.320 226 V C -0.139 176.164 176.094 0.348 0.000 1.093 226 V CA -0.827 61.595 62.300 0.204 0.000 1.016 226 V CB 2.238 34.154 31.823 0.156 0.000 1.096 226 V HN 0.774 nan 8.190 nan 0.000 0.452 227 N N 1.983 120.804 118.700 0.201 0.000 2.487 227 N HA 0.293 5.033 4.740 -0.000 0.000 0.292 227 N C 0.593 176.077 175.510 -0.045 0.000 1.108 227 N CA -0.746 52.237 53.050 -0.113 0.000 0.956 227 N CB 1.693 39.940 38.487 -0.400 0.000 1.176 227 N HN 0.768 nan 8.380 nan 0.000 0.484 228 L N 0.316 121.487 121.223 -0.087 0.000 1.994 228 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 228 L C 2.204 178.901 176.870 -0.289 0.000 1.071 228 L CA 1.410 56.163 54.840 -0.144 0.000 0.745 228 L CB -0.471 41.541 42.059 -0.078 0.000 0.892 228 L HN 0.595 nan 8.230 nan 0.000 0.431 229 K N 0.590 120.885 120.400 -0.175 0.000 1.990 229 K HA -0.143 4.177 4.320 -0.000 0.000 0.225 229 K C 1.263 177.756 176.600 -0.179 0.000 1.053 229 K CA 1.573 57.755 56.287 -0.174 0.000 0.982 229 K CB -0.647 31.806 32.500 -0.079 0.000 0.734 229 K HN 0.451 nan 8.250 nan 0.000 0.448 230 S N -1.556 114.108 115.700 -0.061 0.000 2.730 230 S HA 0.177 4.647 4.470 -0.000 0.000 0.284 230 S C 1.050 175.633 174.600 -0.029 0.000 1.153 230 S CA -0.066 58.112 58.200 -0.036 0.000 0.995 230 S CB 1.532 64.760 63.200 0.047 0.000 1.058 230 S HN 0.396 nan 8.310 nan 0.000 0.552 231 T N -0.612 113.927 114.554 -0.025 0.000 3.148 231 T HA 0.095 4.445 4.350 -0.000 0.000 0.253 231 T C 0.484 175.195 174.700 0.019 0.000 1.134 231 T CA -0.355 61.741 62.100 -0.006 0.000 1.051 231 T CB -0.356 68.499 68.868 -0.021 0.000 0.959 231 T HN 0.475 nan 8.240 nan 0.000 0.525 232 R N 1.532 122.046 120.500 0.023 0.000 2.638 232 R HA 0.239 4.579 4.340 -0.000 0.000 0.268 232 R C -0.114 176.249 176.300 0.105 0.000 1.006 232 R CA 0.033 56.162 56.100 0.048 0.000 1.088 232 R CB -0.041 30.300 30.300 0.069 0.000 0.950 232 R HN 0.228 nan 8.270 nan 0.000 0.419 233 V N 3.513 123.501 119.914 0.123 0.000 2.769 233 V HA 0.371 4.491 4.120 -0.000 0.000 0.312 233 V C 0.698 176.868 176.094 0.127 0.000 1.058 233 V CA -0.989 61.387 62.300 0.126 0.000 0.952 233 V CB 1.958 33.853 31.823 0.120 0.000 1.019 233 V HN 0.692 nan 8.190 nan 0.000 0.445 234 M N 4.592 124.198 119.600 0.010 0.000 2.146 234 M HA 0.416 4.895 4.480 -0.000 0.000 0.352 234 M C -1.018 175.401 176.300 0.198 0.000 1.343 234 M CA 0.198 55.439 55.300 -0.097 0.000 1.115 234 M CB 0.195 32.405 32.600 -0.649 0.000 1.657 234 M HN 1.043 nan 8.290 nan 0.000 0.471 235 D N 3.562 124.123 120.400 0.268 0.000 2.895 235 D HA 0.554 5.194 4.640 -0.000 0.000 0.320 235 D C -1.287 175.138 176.300 0.210 0.000 1.249 235 D CA -0.627 53.566 54.000 0.321 0.000 0.997 235 D CB 1.108 41.987 40.800 0.133 0.000 1.430 235 D HN 0.364 nan 8.370 nan 0.000 0.558 236 V N -0.670 119.270 119.914 0.044 0.000 2.417 236 V HA 0.422 4.542 4.120 -0.000 0.000 0.291 236 V C 0.337 176.420 176.094 -0.017 0.000 1.024 236 V CA -1.164 61.156 62.300 0.034 0.000 0.861 236 V CB 0.890 32.721 31.823 0.013 0.000 0.985 236 V HN 0.620 nan 8.190 nan 0.000 0.436 237 K N 3.850 124.250 120.400 -0.000 0.000 2.491 237 K HA -0.015 4.305 4.320 -0.000 0.000 0.279 237 K C 0.697 177.262 176.600 -0.060 0.000 1.026 237 K CA 0.512 56.770 56.287 -0.048 0.000 1.070 237 K CB 0.115 32.604 32.500 -0.017 0.000 0.887 237 K HN 0.860 nan 8.250 nan 0.000 0.481 238 E N 2.300 122.430 120.200 -0.116 0.000 2.604 238 E HA -0.332 4.018 4.350 -0.000 0.000 0.255 238 E C -0.085 176.497 176.600 -0.031 0.000 1.164 238 E CA 1.039 57.386 56.400 -0.089 0.000 0.737 238 E CB -1.786 27.878 29.700 -0.060 0.000 1.317 238 E HN 0.873 nan 8.360 nan 0.000 0.417 239 S N -0.845 114.841 115.700 -0.023 0.000 3.143 239 S HA -0.243 4.227 4.470 -0.000 0.000 0.291 239 S C 0.000 174.713 174.600 0.188 0.000 1.294 239 S CA 1.677 59.942 58.200 0.108 0.000 1.115 239 S CB -0.560 62.741 63.200 0.169 0.000 1.318 239 S HN 0.586 nan 8.310 nan 0.000 0.685 240 D N 0.616 121.058 120.400 0.070 0.000 2.412 240 D HA 0.458 5.098 4.640 -0.000 0.000 0.224 240 D C 0.850 177.170 176.300 0.032 0.000 1.093 240 D CA 0.182 54.202 54.000 0.033 0.000 0.850 240 D CB 1.413 42.211 40.800 -0.004 0.000 1.046 240 D HN 0.063 nan 8.370 nan 0.000 0.507 241 V N 3.511 123.446 119.914 0.035 0.000 2.667 241 V HA -0.132 3.988 4.120 -0.000 0.000 0.252 241 V C 1.850 177.936 176.094 -0.013 0.000 1.065 241 V CA 2.503 64.827 62.300 0.040 0.000 1.083 241 V CB -0.544 31.304 31.823 0.042 0.000 0.692 241 V HN 0.644 nan 8.190 nan 0.000 0.468 242 S N 0.458 116.129 115.700 -0.047 0.000 2.419 242 S HA -0.187 4.283 4.470 -0.000 0.000 0.235 242 S C 1.843 176.372 174.600 -0.119 0.000 1.019 242 S CA 2.003 60.147 58.200 -0.094 0.000 0.982 242 S CB -0.910 62.242 63.200 -0.079 0.000 0.789 242 S HN 0.667 nan 8.310 nan 0.000 0.490 243 L N 0.755 121.936 121.223 -0.071 0.000 2.353 243 L HA -0.002 4.338 4.340 -0.000 0.000 0.220 243 L C 1.062 177.885 176.870 -0.079 0.000 1.133 243 L CA 0.820 55.622 54.840 -0.064 0.000 0.798 243 L CB -0.907 41.137 42.059 -0.024 0.000 0.922 243 L HN 0.395 nan 8.230 nan 0.000 0.445 244 Q N 0.228 119.979 119.800 -0.082 0.000 2.451 244 Q HA -0.222 4.118 4.340 -0.000 0.000 0.305 244 Q C -0.372 175.725 176.000 0.162 0.000 1.345 244 Q CA 0.849 56.624 55.803 -0.046 0.000 0.854 244 Q CB -2.000 26.428 28.738 -0.517 0.000 1.162 244 Q HN 0.628 nan 8.270 nan 0.000 0.440 245 E N 0.231 120.518 120.200 0.145 0.000 2.343 245 E HA 0.401 4.751 4.350 -0.000 0.000 0.260 245 E C -0.916 175.763 176.600 0.132 0.000 0.908 245 E CA -0.401 56.083 56.400 0.141 0.000 0.814 245 E CB 2.014 31.761 29.700 0.079 0.000 1.302 245 E HN -0.001 nan 8.360 nan 0.000 0.408 246 V N 5.080 125.085 119.914 0.152 0.000 2.465 246 V HA 0.469 4.589 4.120 -0.000 0.000 0.279 246 V C 0.170 176.319 176.094 0.093 0.000 1.045 246 V CA -0.191 62.190 62.300 0.135 0.000 0.938 246 V CB 0.615 32.519 31.823 0.135 0.000 0.986 246 V HN 0.520 nan 8.190 nan 0.000 0.467 247 I N 3.350 123.977 120.570 0.095 0.000 3.466 247 I HA 0.719 4.889 4.170 -0.000 0.000 0.311 247 I C -0.551 175.644 176.117 0.130 0.000 1.155 247 I CA -1.230 60.131 61.300 0.101 0.000 0.959 247 I CB 2.177 40.238 38.000 0.103 0.000 1.332 247 I HN 0.508 nan 8.210 nan 0.000 0.483 248 I N 0.009 120.674 120.570 0.159 0.000 2.354 248 I HA 0.709 4.879 4.170 -0.000 0.000 0.292 248 I C -1.445 174.832 176.117 0.268 0.000 0.989 248 I CA -0.308 61.104 61.300 0.186 0.000 1.188 248 I CB 1.349 39.440 38.000 0.151 0.000 1.342 248 I HN 0.564 nan 8.210 nan 0.000 0.457 249 F N 7.403 127.387 119.950 0.057 0.000 2.596 249 F HA 0.603 5.130 4.527 -0.000 0.000 0.311 249 F C -2.524 173.301 175.800 0.042 0.000 1.116 249 F CA -2.183 55.844 58.000 0.044 0.000 0.957 249 F CB 2.469 41.489 39.000 0.034 0.000 1.250 249 F HN 0.343 nan 8.300 nan 0.000 0.444 250 P HA -0.018 nan 4.420 nan 0.000 0.266 250 P C -0.939 176.358 177.300 -0.006 0.000 1.180 250 P CA 0.121 63.090 63.100 -0.219 0.000 0.765 250 P CB 0.299 31.770 31.700 -0.380 0.000 0.806 251 A N 2.792 125.624 122.820 0.020 0.000 2.505 251 A HA 0.190 4.510 4.320 -0.000 0.000 0.271 251 A C 1.511 179.134 177.584 0.064 0.000 1.112 251 A CA 0.666 52.738 52.037 0.059 0.000 0.781 251 A CB -0.859 18.168 19.000 0.046 0.000 1.059 251 A HN 0.664 nan 8.150 nan 0.000 0.508 252 T N -0.242 114.370 114.554 0.097 0.000 3.015 252 T HA 0.403 4.753 4.350 -0.000 0.000 0.250 252 T C 1.409 176.137 174.700 0.047 0.000 1.057 252 T CA 1.080 63.233 62.100 0.089 0.000 1.066 252 T CB -0.005 68.943 68.868 0.132 0.000 0.959 252 T HN 2.258 nan 8.240 nan 0.000 0.488 253 G N 1.782 110.603 108.800 0.034 0.000 2.159 253 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.256 253 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.256 253 G C -0.183 174.709 174.900 -0.013 0.000 0.977 253 G CA -0.110 44.998 45.100 0.013 0.000 0.652 253 G HN 0.629 nan 8.290 nan 0.000 0.531 254 N N 0.704 119.386 118.700 -0.031 0.000 2.524 254 N HA 0.423 5.162 4.740 -0.000 0.000 0.283 254 N C -1.062 174.349 175.510 -0.166 0.000 1.142 254 N CA -1.591 51.411 53.050 -0.079 0.000 0.984 254 N CB 1.379 39.817 38.487 -0.082 0.000 1.155 254 N HN -0.084 nan 8.380 nan 0.000 0.467 255 P HA -0.235 nan 4.420 nan 0.000 0.219 255 P C 0.829 177.768 177.300 -0.603 0.000 1.158 255 P CA 1.603 64.532 63.100 -0.285 0.000 0.895 255 P CB 0.060 31.687 31.700 -0.122 0.000 0.792 256 N N -0.770 117.347 118.700 -0.973 0.000 2.635 256 N HA -0.172 4.568 4.740 -0.000 0.000 0.191 256 N C 1.155 176.353 175.510 -0.520 0.000 1.155 256 N CA 1.083 53.497 53.050 -1.060 0.000 0.927 256 N CB -0.773 37.138 38.487 -0.960 0.000 0.976 256 N HN 0.359 nan 8.380 nan 0.000 0.448 257 Q N -1.008 118.589 119.800 -0.339 0.000 2.189 257 Q HA 0.193 4.533 4.340 -0.000 0.000 0.223 257 Q C -0.226 175.756 176.000 -0.030 0.000 0.828 257 Q CA -0.155 55.604 55.803 -0.073 0.000 0.967 257 Q CB 0.841 29.582 28.738 0.006 0.000 1.139 257 Q HN 0.442 nan 8.270 nan 0.000 0.497 258 Q N -0.230 119.413 119.800 -0.260 0.000 2.230 258 Q HA 0.234 4.574 4.340 -0.000 0.000 0.253 258 Q C -1.115 174.640 176.000 -0.410 0.000 0.919 258 Q CA 0.159 55.866 55.803 -0.160 0.000 0.908 258 Q CB 1.121 29.780 28.738 -0.132 0.000 1.245 258 Q HN 0.037 nan 8.270 nan 0.000 0.437 259 W N 0.844 122.073 121.300 -0.120 0.000 3.205 259 W HA 0.593 5.253 4.660 -0.000 0.000 0.336 259 W C -0.496 175.984 176.519 -0.066 0.000 1.171 259 W CA -0.714 56.560 57.345 -0.119 0.000 1.035 259 W CB 1.140 30.471 29.460 -0.216 0.000 1.500 259 W HN 0.507 nan 8.180 nan 0.000 0.602 260 R N 0.151 120.792 120.500 0.234 0.000 2.678 260 R HA 0.346 4.686 4.340 -0.000 0.000 0.267 260 R C -1.554 174.844 176.300 0.164 0.000 1.173 260 R CA -0.306 55.890 56.100 0.159 0.000 1.061 260 R CB 0.526 30.881 30.300 0.091 0.000 1.262 260 R HN 0.411 nan 8.270 nan 0.000 0.427 261 T N 2.291 116.951 114.554 0.176 0.000 2.855 261 T HA 0.149 4.499 4.350 -0.000 0.000 0.290 261 T C 0.165 174.927 174.700 0.102 0.000 0.941 261 T CA -0.679 61.513 62.100 0.153 0.000 1.030 261 T CB 1.034 69.990 68.868 0.146 0.000 0.935 261 T HN 0.436 nan 8.240 nan 0.000 0.564 262 Q N 3.769 123.631 119.800 0.102 0.000 3.170 262 Q HA 0.260 4.600 4.340 -0.000 0.000 0.346 262 Q C 1.108 177.148 176.000 0.067 0.000 1.333 262 Q CA -0.088 55.760 55.803 0.075 0.000 0.958 262 Q CB -0.882 27.899 28.738 0.072 0.000 1.600 262 Q HN 0.904 nan 8.270 nan 0.000 0.482 263 V N -2.093 117.855 119.914 0.058 0.000 2.554 263 V HA -0.268 3.852 4.120 -0.000 0.000 0.181 263 V C -2.006 174.122 176.094 0.056 0.000 2.693 263 V CA -0.533 61.794 62.300 0.046 0.000 2.158 263 V CB -1.944 29.896 31.823 0.029 0.000 1.261 263 V HN 0.365 nan 8.190 nan 0.000 0.475 264 P HA 0.000 nan 4.420 nan 0.000 0.216 264 P CA 0.000 63.123 63.100 0.039 0.000 0.800 264 P CB 0.000 31.714 31.700 0.023 0.000 0.726