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 3hwn_1_A DATA FIRST_RESID 1 DATA SEQUENCE APRSVDWREK GYVTPVKNQG QcGSCWAFSA TGALEGQMFR KTGRLISLSE DATA SEQUENCE QNLVDcSGPQ GNEGcNGGLM DYAFQYVQDN GGLDSEESYP YEATEEScKY DATA SEQUENCE NPKYSVANDA GFVDIPKQEK ALMKAVATVG PISVAIDAGH ESFLFYKEGI DATA SEQUENCE YFEPDcSSED MDHGVLVVGY GFXXXXXXXN KYWLVKNSWG EEWGMGGYVK DATA SEQUENCE MAKDRRNHcG IASAASYPTV 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.627 177.584 0.072 0.000 1.274 1 A CA 0.000 52.091 52.037 0.090 0.000 0.836 1 A CB 0.000 19.069 19.000 0.116 0.000 0.831 2 P HA 0.606 nan 4.420 nan 0.000 0.302 2 P C 0.729 178.076 177.300 0.078 0.000 1.307 2 P CA -0.731 62.382 63.100 0.020 0.000 0.754 2 P CB 0.534 32.201 31.700 -0.055 0.000 1.298 3 R N -0.494 120.018 120.500 0.020 0.000 2.153 3 R HA 0.109 4.449 4.340 0.000 0.000 0.218 3 R C 0.317 176.756 176.300 0.232 0.000 1.072 3 R CA 0.889 57.014 56.100 0.043 0.000 0.990 3 R CB -0.352 29.826 30.300 -0.205 0.000 0.889 3 R HN 0.650 nan 8.270 nan 0.000 0.452 4 S N -0.734 114.960 115.700 -0.010 0.000 2.537 4 S HA 0.525 4.995 4.470 0.000 0.000 0.270 4 S C -0.779 173.474 174.600 -0.578 0.000 1.142 4 S CA -0.994 56.977 58.200 -0.381 0.000 0.870 4 S CB 2.613 65.681 63.200 -0.219 0.000 1.112 4 S HN -0.127 nan 8.310 nan 0.000 0.466 5 V N 1.781 121.175 119.914 -0.867 0.000 2.577 5 V HA 0.647 4.767 4.120 0.000 0.000 0.303 5 V C -1.386 174.372 176.094 -0.561 0.000 1.042 5 V CA -0.425 61.426 62.300 -0.748 0.000 0.872 5 V CB 1.815 33.160 31.823 -0.798 0.000 0.998 5 V HN 1.022 nan 8.190 nan 0.000 0.423 6 D N 2.828 122.930 120.400 -0.497 0.000 2.421 6 D HA 0.311 4.951 4.640 0.000 0.000 0.254 6 D C 0.117 176.238 176.300 -0.298 0.000 1.238 6 D CA -0.452 53.371 54.000 -0.295 0.000 0.919 6 D CB 1.180 41.860 40.800 -0.200 0.000 1.152 6 D HN 0.523 nan 8.370 nan 0.000 0.552 7 W N 2.615 123.844 121.300 -0.119 0.000 2.699 7 W HA 0.056 4.716 4.660 -0.001 0.000 0.249 7 W C 2.096 178.585 176.519 -0.051 0.000 1.280 7 W CA -0.185 57.059 57.345 -0.167 0.000 1.345 7 W CB 0.368 29.688 29.460 -0.234 0.000 1.128 7 W HN 0.283 nan 8.180 nan 0.000 0.642 8 R N 0.439 121.035 120.500 0.160 0.000 2.075 8 R HA -0.122 4.218 4.340 0.000 0.000 0.232 8 R C 1.592 177.924 176.300 0.053 0.000 1.126 8 R CA 1.396 57.554 56.100 0.097 0.000 0.963 8 R CB -0.526 29.787 30.300 0.021 0.000 0.858 8 R HN 0.278 nan 8.270 nan 0.000 0.435 9 E N 0.439 120.644 120.200 0.008 0.000 2.401 9 E HA -0.126 4.224 4.350 0.000 0.000 0.199 9 E C 0.998 177.628 176.600 0.050 0.000 1.023 9 E CA 0.731 57.130 56.400 -0.001 0.000 0.859 9 E CB 0.241 29.911 29.700 -0.050 0.000 0.780 9 E HN 0.117 nan 8.360 nan 0.000 0.523 10 K N -1.075 119.401 120.400 0.126 0.000 2.374 10 K HA 0.156 4.476 4.320 0.000 0.000 0.202 10 K C 0.935 177.706 176.600 0.284 0.000 1.040 10 K CA 0.588 57.027 56.287 0.254 0.000 1.085 10 K CB 1.676 34.392 32.500 0.361 0.000 0.873 10 K HN 0.210 nan 8.250 nan 0.000 0.539 11 G N 0.890 109.720 108.800 0.050 0.000 2.194 11 G HA2 -0.316 3.644 3.960 0.000 0.000 0.236 11 G HA3 -0.316 3.644 3.960 0.000 0.000 0.236 11 G C 0.691 175.067 174.900 -0.873 0.000 0.987 11 G CA -0.033 44.810 45.100 -0.428 0.000 0.635 11 G HN 0.240 nan 8.290 nan 0.000 0.520 12 Y N 0.555 120.552 120.300 -0.505 0.000 2.497 12 Y HA 0.309 4.859 4.550 -0.001 0.000 0.292 12 Y C 1.514 177.318 175.900 -0.160 0.000 1.137 12 Y CA 1.306 59.228 58.100 -0.296 0.000 1.285 12 Y CB 0.315 38.764 38.460 -0.018 0.000 0.991 12 Y HN 0.227 nan 8.280 nan 0.000 0.556 13 V N -0.163 119.771 119.914 0.033 0.000 2.656 13 V HA 0.361 4.481 4.120 0.000 0.000 0.307 13 V C 0.123 176.246 176.094 0.047 0.000 1.051 13 V CA -1.093 61.260 62.300 0.088 0.000 0.893 13 V CB 1.702 33.636 31.823 0.185 0.000 0.999 13 V HN 0.113 nan 8.190 nan 0.000 0.426 14 T N 2.282 116.872 114.554 0.059 0.000 2.862 14 T HA 0.626 4.976 4.350 0.000 0.000 0.276 14 T C -2.504 172.250 174.700 0.090 0.000 0.974 14 T CA -1.933 60.200 62.100 0.054 0.000 0.966 14 T CB 1.187 70.081 68.868 0.043 0.000 1.072 14 T HN 0.458 nan 8.240 nan 0.000 0.538 15 P HA 0.141 nan 4.420 nan 0.000 0.270 15 P C -0.587 176.755 177.300 0.069 0.000 1.216 15 P CA -0.425 62.731 63.100 0.093 0.000 0.788 15 P CB 0.180 31.924 31.700 0.073 0.000 0.883 16 V N 2.245 122.191 119.914 0.054 0.000 2.614 16 V HA 0.130 4.250 4.120 0.000 0.000 0.291 16 V C 0.678 176.763 176.094 -0.014 0.000 1.049 16 V CA 0.442 62.725 62.300 -0.028 0.000 1.038 16 V CB 0.398 32.187 31.823 -0.057 0.000 0.980 16 V HN 0.495 nan 8.190 nan 0.000 0.481 17 K N 2.965 123.328 120.400 -0.062 0.000 2.316 17 K HA 0.520 4.840 4.320 0.000 0.000 0.234 17 K C -0.477 175.976 176.600 -0.246 0.000 1.054 17 K CA -0.911 55.334 56.287 -0.070 0.000 0.879 17 K CB 0.950 33.504 32.500 0.090 0.000 1.252 17 K HN 0.537 nan 8.250 nan 0.000 0.471 18 N N 1.497 120.050 118.700 -0.244 0.000 2.399 18 N HA 0.037 4.777 4.740 0.000 0.000 0.284 18 N C -0.353 174.977 175.510 -0.300 0.000 1.025 18 N CA -0.230 52.687 53.050 -0.222 0.000 0.885 18 N CB 1.667 40.137 38.487 -0.028 0.000 1.339 18 N HN 0.648 nan 8.380 nan 0.000 0.487 19 Q N 2.219 121.761 119.800 -0.431 0.000 2.482 19 Q HA 0.176 4.516 4.340 0.000 0.000 0.209 19 Q C 0.907 177.065 176.000 0.263 0.000 0.961 19 Q CA 0.475 56.166 55.803 -0.186 0.000 0.945 19 Q CB 0.064 28.669 28.738 -0.223 0.000 1.012 19 Q HN 0.741 nan 8.270 nan 0.000 0.515 20 G N 1.449 110.329 108.800 0.134 0.000 2.527 20 G HA2 -0.335 3.625 3.960 0.000 0.000 0.268 20 G HA3 -0.335 3.625 3.960 0.000 0.000 0.268 20 G C 0.321 175.227 174.900 0.009 0.000 1.175 20 G CA 0.317 45.465 45.100 0.079 0.000 0.962 20 G HN 0.324 nan 8.290 nan 0.000 0.560 21 Q N -0.717 119.085 119.800 0.003 0.000 2.396 21 Q HA 0.120 4.460 4.340 0.000 0.000 0.209 21 Q C 1.686 177.696 176.000 0.016 0.000 0.906 21 Q CA 0.540 56.331 55.803 -0.020 0.000 0.927 21 Q CB 0.179 28.898 28.738 -0.031 0.000 1.069 21 Q HN 0.716 nan 8.270 nan 0.000 0.523 22 c N 1.716 120.349 118.600 0.055 0.000 2.563 22 c HA 0.198 4.768 4.570 0.000 0.000 0.411 22 c C 1.501 175.668 174.090 0.128 0.000 1.386 22 c CA 0.051 56.436 56.329 0.094 0.000 1.703 22 c CB -0.332 42.250 42.510 0.120 0.000 2.596 22 c HN 0.531 nan 8.230 nan 0.000 0.605 23 G N 4.600 113.483 108.800 0.138 0.000 3.636 23 G HA2 0.309 4.269 3.960 0.000 0.000 0.260 23 G HA3 0.309 4.269 3.960 0.000 0.000 0.260 23 G C 0.791 175.837 174.900 0.243 0.000 1.014 23 G CA 0.364 45.573 45.100 0.181 0.000 1.797 23 G HN 1.072 nan 8.290 nan 0.000 0.637 24 S N -0.923 114.845 115.700 0.113 0.000 2.539 24 S HA -0.086 4.384 4.470 0.000 0.000 0.221 24 S C 2.347 176.661 174.600 -0.477 0.000 0.987 24 S CA 0.397 58.429 58.200 -0.281 0.000 0.929 24 S CB -0.763 62.302 63.200 -0.226 0.000 0.832 24 S HN 0.929 nan 8.310 nan 0.000 0.492 25 C N 2.092 121.371 119.300 -0.035 0.000 2.406 25 C HA -0.204 4.256 4.460 0.000 0.000 0.277 25 C C 2.585 177.505 174.990 -0.117 0.000 1.158 25 C CA 0.971 59.957 59.018 -0.054 0.000 1.857 25 C CB -2.293 25.370 27.740 -0.128 0.000 2.175 25 C HN 0.879 nan 8.230 nan 0.000 0.482 26 W N 1.924 123.181 121.300 -0.071 0.000 2.402 26 W HA 0.162 4.822 4.660 -0.000 0.000 0.286 26 W C 2.209 178.630 176.519 -0.163 0.000 1.221 26 W CA 1.052 58.313 57.345 -0.141 0.000 1.257 26 W CB -1.452 27.918 29.460 -0.150 0.000 1.120 26 W HN 0.513 nan 8.180 nan 0.000 0.551 27 A N 0.915 123.217 122.820 -0.863 0.000 1.897 27 A HA -0.031 4.289 4.320 0.000 0.000 0.215 27 A C 1.869 179.113 177.584 -0.566 0.000 1.181 27 A CA 1.236 52.796 52.037 -0.794 0.000 0.620 27 A CB -1.228 17.112 19.000 -1.100 0.000 0.821 27 A HN 0.182 nan 8.150 nan 0.000 0.443 28 F N -0.134 119.567 119.950 -0.415 0.000 2.039 28 F HA -0.119 4.409 4.527 0.000 0.000 0.294 28 F C 2.920 178.593 175.800 -0.212 0.000 1.130 28 F CA 1.625 59.440 58.000 -0.308 0.000 1.189 28 F CB -0.892 37.919 39.000 -0.316 0.000 0.983 28 F HN 0.217 nan 8.300 nan 0.000 0.471 29 S N -0.075 115.615 115.700 -0.018 0.000 2.426 29 S HA -0.395 4.076 4.470 0.000 0.000 0.253 29 S C 2.119 176.718 174.600 -0.002 0.000 1.104 29 S CA 1.968 60.144 58.200 -0.041 0.000 1.158 29 S CB -0.763 62.392 63.200 -0.075 0.000 1.043 29 S HN 0.393 nan 8.310 nan 0.000 0.443 30 A N 0.001 122.779 122.820 -0.070 0.000 1.930 30 A HA 0.028 4.348 4.320 0.000 0.000 0.215 30 A C 2.405 180.028 177.584 0.065 0.000 1.176 30 A CA 1.928 53.919 52.037 -0.075 0.000 0.632 30 A CB -1.296 17.472 19.000 -0.387 0.000 0.819 30 A HN 0.802 nan 8.150 nan 0.000 0.445 31 T N -2.605 111.917 114.554 -0.053 0.000 2.915 31 T HA 0.014 4.364 4.350 0.000 0.000 0.269 31 T C 1.815 176.535 174.700 0.033 0.000 1.071 31 T CA 1.510 63.593 62.100 -0.029 0.000 1.132 31 T CB -0.663 68.109 68.868 -0.159 0.000 0.878 31 T HN 0.359 nan 8.240 nan 0.000 0.479 32 G N 1.005 109.830 108.800 0.042 0.000 2.403 32 G HA2 0.178 4.138 3.960 0.000 0.000 0.216 32 G HA3 0.178 4.138 3.960 0.000 0.000 0.216 32 G C 1.832 176.796 174.900 0.105 0.000 1.154 32 G CA 0.604 45.746 45.100 0.070 0.000 0.784 32 G HN 0.707 nan 8.290 nan 0.000 0.538 33 A N 0.314 123.228 122.820 0.156 0.000 1.898 33 A HA 0.200 4.521 4.320 0.000 0.000 0.214 33 A C 2.296 179.975 177.584 0.158 0.000 1.183 33 A CA 1.302 53.446 52.037 0.178 0.000 0.622 33 A CB -0.424 18.753 19.000 0.296 0.000 0.824 33 A HN 0.336 nan 8.150 nan 0.000 0.444 34 L N 0.125 121.484 121.223 0.228 0.000 2.083 34 L HA -0.144 4.196 4.340 0.000 0.000 0.209 34 L C 2.182 179.113 176.870 0.102 0.000 1.083 34 L CA 2.183 57.123 54.840 0.166 0.000 0.752 34 L CB -0.536 41.658 42.059 0.225 0.000 0.899 34 L HN 0.525 nan 8.230 nan 0.000 0.433 35 E N -0.943 119.313 120.200 0.093 0.000 2.049 35 E HA -0.232 4.118 4.350 0.000 0.000 0.198 35 E C 2.014 178.655 176.600 0.069 0.000 1.007 35 E CA 1.380 57.823 56.400 0.072 0.000 0.809 35 E CB -0.537 29.199 29.700 0.060 0.000 0.749 35 E HN 0.636 nan 8.360 nan 0.000 0.450 36 G N -0.243 108.602 108.800 0.075 0.000 2.464 36 G HA2 -0.195 3.765 3.960 0.000 0.000 0.217 36 G HA3 -0.195 3.765 3.960 0.000 0.000 0.217 36 G C 1.423 176.318 174.900 -0.007 0.000 1.138 36 G CA 0.102 45.249 45.100 0.078 0.000 0.793 36 G HN 0.064 nan 8.290 nan 0.000 0.539 37 Q N -0.123 119.691 119.800 0.023 0.000 2.172 37 Q HA 0.106 4.446 4.340 0.000 0.000 0.200 37 Q C 2.616 178.604 176.000 -0.020 0.000 0.964 37 Q CA 0.566 56.370 55.803 0.002 0.000 0.855 37 Q CB -0.291 28.463 28.738 0.028 0.000 0.918 37 Q HN 0.342 nan 8.270 nan 0.000 0.444 38 M N -0.634 118.969 119.600 0.007 0.000 2.175 38 M HA -0.088 4.393 4.480 0.000 0.000 0.264 38 M C 1.990 178.270 176.300 -0.034 0.000 1.063 38 M CA 0.906 56.206 55.300 0.001 0.000 1.119 38 M CB -1.015 31.609 32.600 0.040 0.000 1.377 38 M HN 0.105 nan 8.290 nan 0.000 0.415 39 F N 1.150 120.981 119.950 -0.199 0.000 2.095 39 F HA -0.225 4.303 4.527 0.001 0.000 0.298 39 F C 2.660 178.247 175.800 -0.356 0.000 1.104 39 F CA 1.848 59.668 58.000 -0.300 0.000 1.232 39 F CB -0.445 38.281 39.000 -0.457 0.000 0.987 39 F HN 0.083 nan 8.300 nan 0.000 0.475 40 R N 0.555 120.824 120.500 -0.385 0.000 2.115 40 R HA -0.267 4.073 4.340 0.000 0.000 0.239 40 R C 2.505 178.668 176.300 -0.228 0.000 1.133 40 R CA 2.366 58.294 56.100 -0.287 0.000 0.935 40 R CB -0.518 29.726 30.300 -0.092 0.000 0.853 40 R HN 0.263 nan 8.270 nan 0.000 0.433 41 K N -0.674 119.629 120.400 -0.162 0.000 2.116 41 K HA -0.082 4.238 4.320 0.000 0.000 0.203 41 K C 1.800 178.311 176.600 -0.149 0.000 1.052 41 K CA 1.760 57.977 56.287 -0.116 0.000 0.952 41 K CB 0.079 32.540 32.500 -0.065 0.000 0.729 41 K HN 0.433 nan 8.250 nan 0.000 0.446 42 T N -4.061 110.378 114.554 -0.192 0.000 3.015 42 T HA 0.176 4.526 4.350 0.000 0.000 0.250 42 T C 1.310 175.845 174.700 -0.274 0.000 1.057 42 T CA 0.809 62.805 62.100 -0.172 0.000 1.066 42 T CB 0.414 69.220 68.868 -0.103 0.000 0.959 42 T HN 0.338 nan 8.240 nan 0.000 0.488 43 G N 1.870 110.342 108.800 -0.547 0.000 2.168 43 G HA2 -0.273 3.687 3.960 0.000 0.000 0.263 43 G HA3 -0.273 3.687 3.960 0.000 0.000 0.263 43 G C 0.085 174.632 174.900 -0.587 0.000 0.977 43 G CA 0.197 44.783 45.100 -0.858 0.000 0.659 43 G HN 0.722 nan 8.290 nan 0.000 0.533 44 R N -0.650 119.719 120.500 -0.218 0.000 2.387 44 R HA 0.612 4.953 4.340 0.000 0.000 0.314 44 R C -0.421 176.087 176.300 0.346 0.000 0.958 44 R CA -0.937 55.236 56.100 0.122 0.000 0.846 44 R CB 1.764 32.099 30.300 0.058 0.000 1.147 44 R HN 0.165 nan 8.270 nan 0.000 0.447 45 L N 5.139 126.639 121.223 0.462 0.000 2.281 45 L HA 0.451 4.791 4.340 0.000 0.000 0.285 45 L C -0.980 175.965 176.870 0.125 0.000 1.074 45 L CA 0.263 55.249 54.840 0.245 0.000 0.817 45 L CB 0.484 42.528 42.059 -0.024 0.000 1.168 45 L HN 0.558 nan 8.230 nan 0.000 0.434 46 I N 3.707 124.336 120.570 0.099 0.000 2.569 46 I HA 0.240 4.410 4.170 0.000 0.000 0.290 46 I C -0.090 176.059 176.117 0.054 0.000 1.088 46 I CA -0.642 60.701 61.300 0.072 0.000 1.047 46 I CB 2.117 40.161 38.000 0.075 0.000 1.237 46 I HN 0.474 nan 8.210 nan 0.000 0.421 47 S N 5.696 121.421 115.700 0.042 0.000 2.533 47 S HA 0.496 4.966 4.470 0.000 0.000 0.282 47 S C -0.269 174.344 174.600 0.021 0.000 1.304 47 S CA -0.181 58.035 58.200 0.027 0.000 1.063 47 S CB 0.164 63.379 63.200 0.025 0.000 0.881 47 S HN 0.310 nan 8.310 nan 0.000 0.493 48 L N 2.737 123.955 121.223 -0.007 0.000 2.332 48 L HA 0.514 4.854 4.340 0.000 0.000 0.269 48 L C 0.392 177.213 176.870 -0.082 0.000 1.016 48 L CA -0.705 54.126 54.840 -0.014 0.000 0.809 48 L CB 1.708 43.763 42.059 -0.007 0.000 1.280 48 L HN 0.505 nan 8.230 nan 0.000 0.447 49 S N -0.152 115.499 115.700 -0.082 0.000 2.409 49 S HA 0.150 4.620 4.470 0.000 0.000 0.308 49 S C 0.649 175.059 174.600 -0.316 0.000 1.080 49 S CA -0.522 57.571 58.200 -0.178 0.000 1.081 49 S CB 0.389 63.486 63.200 -0.172 0.000 1.009 49 S HN 0.618 nan 8.310 nan 0.000 0.502 50 E N 2.987 122.924 120.200 -0.438 0.000 2.204 50 E HA -0.142 4.208 4.350 0.000 0.000 0.194 50 E C 1.834 178.173 176.600 -0.435 0.000 0.989 50 E CA 0.828 56.857 56.400 -0.619 0.000 0.824 50 E CB 0.015 28.987 29.700 -1.214 0.000 0.756 50 E HN 0.660 nan 8.360 nan 0.000 0.477 51 Q N 0.639 120.251 119.800 -0.313 0.000 2.079 51 Q HA -0.147 4.193 4.340 0.000 0.000 0.200 51 Q C 1.883 177.556 176.000 -0.546 0.000 0.974 51 Q CA 1.328 56.960 55.803 -0.286 0.000 0.840 51 Q CB -0.181 28.453 28.738 -0.174 0.000 0.898 51 Q HN 0.139 nan 8.270 nan 0.000 0.430 52 N N -0.020 118.111 118.700 -0.948 0.000 2.036 52 N HA -0.178 4.562 4.740 0.000 0.000 0.195 52 N C 1.638 176.927 175.510 -0.368 0.000 1.037 52 N CA 1.596 54.235 53.050 -0.686 0.000 0.855 52 N CB -0.381 37.858 38.487 -0.414 0.000 1.033 52 N HN 0.350 nan 8.380 nan 0.000 0.423 53 L N 0.057 121.078 121.223 -0.336 0.000 2.012 53 L HA -0.182 4.158 4.340 0.000 0.000 0.210 53 L C 2.412 179.161 176.870 -0.202 0.000 1.073 53 L CA 1.033 55.690 54.840 -0.305 0.000 0.748 53 L CB -0.485 41.428 42.059 -0.243 0.000 0.891 53 L HN 0.044 nan 8.230 nan 0.000 0.431 54 V N -0.357 119.428 119.914 -0.215 0.000 2.343 54 V HA -0.271 3.849 4.120 0.000 0.000 0.247 54 V C 1.931 178.031 176.094 0.009 0.000 1.051 54 V CA 1.906 64.181 62.300 -0.041 0.000 1.036 54 V CB -0.504 31.270 31.823 -0.082 0.000 0.654 54 V HN 0.451 nan 8.190 nan 0.000 0.451 55 D N -0.984 119.387 120.400 -0.048 0.000 2.249 55 D HA -0.042 4.598 4.640 0.000 0.000 0.205 55 D C 1.768 178.047 176.300 -0.035 0.000 0.962 55 D CA 1.258 55.263 54.000 0.007 0.000 0.860 55 D CB -0.023 40.839 40.800 0.103 0.000 0.955 55 D HN 0.517 nan 8.370 nan 0.000 0.505 56 c N -0.065 118.430 118.600 -0.175 0.000 3.364 56 c HA 0.142 4.713 4.570 0.000 0.000 0.340 56 c C 2.076 175.889 174.090 -0.462 0.000 1.336 56 c CA -0.105 56.062 56.329 -0.270 0.000 1.778 56 c CB -0.434 41.894 42.510 -0.303 0.000 2.398 56 c HN 0.252 nan 8.230 nan 0.000 0.667 57 S N 1.017 116.428 115.700 -0.481 0.000 2.634 57 S HA 0.182 4.652 4.470 0.000 0.000 0.221 57 S C 1.615 176.109 174.600 -0.176 0.000 0.952 57 S CA 0.720 58.707 58.200 -0.355 0.000 0.930 57 S CB -0.371 62.689 63.200 -0.233 0.000 0.780 57 S HN 0.554 nan 8.310 nan 0.000 0.498 58 G N 3.382 112.102 108.800 -0.133 0.000 2.491 58 G HA2 -0.153 3.808 3.960 0.000 0.000 0.218 58 G HA3 -0.153 3.808 3.960 0.000 0.000 0.218 58 G C -0.625 174.192 174.900 -0.138 0.000 1.180 58 G CA 0.909 45.939 45.100 -0.117 0.000 0.774 58 G HN 0.526 nan 8.290 nan 0.000 0.562 59 P HA -0.108 nan 4.420 nan 0.000 0.218 59 P C 1.605 178.818 177.300 -0.145 0.000 1.146 59 P CA 1.254 64.304 63.100 -0.082 0.000 0.820 59 P CB 0.032 31.724 31.700 -0.014 0.000 0.778 60 Q N -2.584 117.103 119.800 -0.187 0.000 2.354 60 Q HA 0.277 4.617 4.340 0.000 0.000 0.203 60 Q C 1.616 177.120 176.000 -0.828 0.000 0.933 60 Q CA 1.271 56.880 55.803 -0.323 0.000 0.901 60 Q CB -0.194 28.462 28.738 -0.137 0.000 1.007 60 Q HN 0.286 nan 8.270 nan 0.000 0.495 61 G N -1.099 107.295 108.800 -0.677 0.000 2.672 61 G HA2 -0.141 3.819 3.960 0.000 0.000 0.197 61 G HA3 -0.141 3.819 3.960 0.000 0.000 0.197 61 G C -0.198 174.491 174.900 -0.353 0.000 0.995 61 G CA -0.686 43.970 45.100 -0.741 0.000 0.754 61 G HN 0.120 nan 8.290 nan 0.000 0.505 62 N N 1.338 119.837 118.700 -0.334 0.000 2.492 62 N HA 0.327 5.067 4.740 0.000 0.000 0.262 62 N C 0.324 175.679 175.510 -0.258 0.000 1.202 62 N CA 0.289 53.077 53.050 -0.436 0.000 0.926 62 N CB 0.988 38.992 38.487 -0.806 0.000 1.078 62 N HN 0.455 nan 8.380 nan 0.000 0.454 63 E N 0.934 121.000 120.200 -0.224 0.000 2.405 63 E HA 0.198 4.549 4.350 0.000 0.000 0.214 63 E C 1.173 177.819 176.600 0.077 0.000 1.101 63 E CA -0.484 55.880 56.400 -0.060 0.000 1.254 63 E CB -0.142 29.525 29.700 -0.055 0.000 1.240 63 E HN 0.808 nan 8.360 nan 0.000 0.439 64 G N 0.957 109.887 108.800 0.217 0.000 2.652 64 G HA2 -0.439 3.521 3.960 0.000 0.000 0.318 64 G HA3 -0.439 3.521 3.960 0.000 0.000 0.318 64 G C 1.210 176.357 174.900 0.411 0.000 1.295 64 G CA 0.386 45.716 45.100 0.383 0.000 0.999 64 G HN 0.483 nan 8.290 nan 0.000 0.548 65 c N 1.080 119.817 118.600 0.229 0.000 2.430 65 c HA 0.056 4.626 4.570 0.000 0.000 0.288 65 c C 2.485 176.678 174.090 0.172 0.000 1.448 65 c CA 1.225 57.668 56.329 0.190 0.000 1.784 65 c CB -1.960 40.614 42.510 0.106 0.000 1.776 65 c HN 0.618 nan 8.230 nan 0.000 0.547 66 N N -0.099 118.688 118.700 0.145 0.000 2.446 66 N HA 0.256 4.996 4.740 0.000 0.000 0.179 66 N C 0.727 176.296 175.510 0.098 0.000 1.054 66 N CA 0.602 53.708 53.050 0.094 0.000 0.905 66 N CB 0.244 38.759 38.487 0.046 0.000 0.973 66 N HN 0.618 nan 8.380 nan 0.000 0.448 67 G N -1.031 107.864 108.800 0.158 0.000 2.347 67 G HA2 0.385 4.345 3.960 0.000 0.000 0.321 67 G HA3 0.385 4.345 3.960 0.000 0.000 0.321 67 G C -1.266 173.374 174.900 -0.433 0.000 1.412 67 G CA -0.527 44.611 45.100 0.064 0.000 0.990 67 G HN 0.306 nan 8.290 nan 0.000 0.637 68 G N -1.491 106.680 108.800 -1.048 0.000 2.495 68 G HA2 0.723 4.683 3.960 0.000 0.000 0.294 68 G HA3 0.723 4.683 3.960 0.000 0.000 0.294 68 G C -1.681 172.636 174.900 -0.972 0.000 1.397 68 G CA -0.681 43.340 45.100 -1.798 0.000 0.790 68 G HN 1.130 nan 8.290 nan 0.000 0.486 69 L N 0.659 121.433 121.223 -0.748 0.000 2.386 69 L HA 0.360 4.700 4.340 0.000 0.000 0.271 69 L C 1.283 177.955 176.870 -0.331 0.000 0.993 69 L CA -0.973 53.575 54.840 -0.487 0.000 0.819 69 L CB 2.152 43.757 42.059 -0.758 0.000 1.294 69 L HN 0.590 nan 8.230 nan 0.000 0.414 70 M N 0.785 120.231 119.600 -0.258 0.000 2.103 70 M HA -0.243 4.237 4.480 0.000 0.000 0.255 70 M C 1.419 177.280 176.300 -0.732 0.000 1.074 70 M CA 2.010 57.041 55.300 -0.449 0.000 1.090 70 M CB -0.426 32.005 32.600 -0.280 0.000 1.325 70 M HN 0.622 nan 8.290 nan 0.000 0.403 71 D N -1.116 118.953 120.400 -0.551 0.000 2.104 71 D HA -0.178 4.462 4.640 0.000 0.000 0.194 71 D C 1.989 178.042 176.300 -0.411 0.000 0.994 71 D CA 1.423 54.980 54.000 -0.738 0.000 0.830 71 D CB -0.371 39.857 40.800 -0.952 0.000 0.959 71 D HN 0.369 nan 8.370 nan 0.000 0.452 72 Y N 0.984 121.070 120.300 -0.356 0.000 2.274 72 Y HA -0.042 4.508 4.550 -0.000 0.000 0.290 72 Y C 2.374 178.200 175.900 -0.124 0.000 1.145 72 Y CA 0.300 58.276 58.100 -0.205 0.000 1.203 72 Y CB -1.006 37.297 38.460 -0.261 0.000 0.984 72 Y HN -0.076 nan 8.280 nan 0.000 0.533 73 A N -0.225 122.561 122.820 -0.057 0.000 1.854 73 A HA -0.106 4.214 4.320 0.000 0.000 0.214 73 A C 1.993 179.616 177.584 0.065 0.000 1.192 73 A CA 1.235 53.268 52.037 -0.006 0.000 0.611 73 A CB -1.231 17.700 19.000 -0.115 0.000 0.832 73 A HN 0.261 nan 8.150 nan 0.000 0.442 74 F N 0.264 120.286 119.950 0.120 0.000 2.087 74 F HA -0.256 4.272 4.527 0.002 0.000 0.299 74 F C 2.536 178.430 175.800 0.157 0.000 1.100 74 F CA 1.749 59.827 58.000 0.130 0.000 1.226 74 F CB -1.214 37.874 39.000 0.147 0.000 0.983 74 F HN 0.329 nan 8.300 nan 0.000 0.479 75 Q N -0.391 119.630 119.800 0.369 0.000 2.181 75 Q HA -0.255 4.085 4.340 0.000 0.000 0.205 75 Q C 2.073 178.180 176.000 0.178 0.000 0.980 75 Q CA 1.599 57.575 55.803 0.288 0.000 0.862 75 Q CB -0.897 28.029 28.738 0.313 0.000 0.905 75 Q HN 0.563 nan 8.270 nan 0.000 0.429 76 Y N -0.529 119.808 120.300 0.063 0.000 2.145 76 Y HA -0.187 4.363 4.550 0.001 0.000 0.286 76 Y C 1.784 177.681 175.900 -0.005 0.000 1.145 76 Y CA 1.837 59.940 58.100 0.005 0.000 1.148 76 Y CB -0.465 37.987 38.460 -0.014 0.000 0.981 76 Y HN 0.009 nan 8.280 nan 0.000 0.507 77 V N 1.175 120.998 119.914 -0.152 0.000 2.261 77 V HA -0.360 3.760 4.120 0.000 0.000 0.246 77 V C 2.472 178.444 176.094 -0.203 0.000 1.047 77 V CA 2.281 64.433 62.300 -0.247 0.000 1.015 77 V CB -1.088 30.758 31.823 0.039 0.000 0.642 77 V HN 0.520 nan 8.190 nan 0.000 0.446 78 Q N 0.167 119.936 119.800 -0.052 0.000 1.998 78 Q HA -0.312 4.028 4.340 0.000 0.000 0.209 78 Q C 2.043 177.991 176.000 -0.087 0.000 1.002 78 Q CA 2.606 58.387 55.803 -0.036 0.000 0.858 78 Q CB -0.286 28.472 28.738 0.033 0.000 0.932 78 Q HN 0.663 nan 8.270 nan 0.000 0.416 79 D N -0.179 120.167 120.400 -0.090 0.000 2.123 79 D HA -0.159 4.482 4.640 0.000 0.000 0.196 79 D C 1.518 177.724 176.300 -0.156 0.000 0.992 79 D CA 1.466 55.412 54.000 -0.090 0.000 0.833 79 D CB -0.483 40.288 40.800 -0.048 0.000 0.954 79 D HN 0.327 nan 8.370 nan 0.000 0.455 80 N N -0.567 117.936 118.700 -0.328 0.000 2.424 80 N HA 0.004 4.744 4.740 0.000 0.000 0.178 80 N C 1.078 176.427 175.510 -0.269 0.000 1.060 80 N CA 1.127 53.945 53.050 -0.387 0.000 0.901 80 N CB 0.375 38.350 38.487 -0.854 0.000 0.979 80 N HN 0.163 nan 8.380 nan 0.000 0.451 81 G N -1.753 106.917 108.800 -0.216 0.000 2.148 81 G HA2 -0.058 3.902 3.960 0.000 0.000 0.254 81 G HA3 -0.058 3.902 3.960 0.000 0.000 0.254 81 G C 0.292 175.155 174.900 -0.062 0.000 0.981 81 G CA 0.337 45.379 45.100 -0.097 0.000 0.670 81 G HN 0.844 nan 8.290 nan 0.000 0.528 82 G N -1.809 106.884 108.800 -0.179 0.000 2.355 82 G HA2 0.607 4.567 3.960 0.000 0.000 0.296 82 G HA3 0.607 4.567 3.960 0.000 0.000 0.296 82 G C -1.850 172.978 174.900 -0.120 0.000 1.507 82 G CA -0.076 44.998 45.100 -0.042 0.000 0.823 82 G HN 1.183 nan 8.290 nan 0.000 0.569 83 L N 0.249 121.532 121.223 0.100 0.000 2.341 83 L HA 0.776 5.116 4.340 0.000 0.000 0.267 83 L C -0.864 176.195 176.870 0.315 0.000 1.009 83 L CA -0.874 54.077 54.840 0.184 0.000 0.819 83 L CB 2.105 44.241 42.059 0.128 0.000 1.323 83 L HN 0.547 nan 8.230 nan 0.000 0.425 84 D N 0.489 121.106 120.400 0.361 0.000 2.229 84 D HA 0.385 5.025 4.640 0.000 0.000 0.249 84 D C -0.304 176.115 176.300 0.199 0.000 1.027 84 D CA -0.005 54.200 54.000 0.343 0.000 0.923 84 D CB 1.721 42.815 40.800 0.490 0.000 1.174 84 D HN 0.619 nan 8.370 nan 0.000 0.443 85 S N 0.223 116.024 115.700 0.168 0.000 2.600 85 S HA 0.034 4.505 4.470 0.000 0.000 0.265 85 S C 1.067 175.722 174.600 0.093 0.000 1.325 85 S CA -0.312 57.949 58.200 0.103 0.000 1.002 85 S CB 1.424 64.673 63.200 0.082 0.000 0.921 85 S HN 0.463 nan 8.310 nan 0.000 0.554 86 E N 0.109 120.341 120.200 0.053 0.000 2.208 86 E HA -0.104 4.246 4.350 0.000 0.000 0.193 86 E C 1.922 178.556 176.600 0.057 0.000 0.988 86 E CA 0.704 57.136 56.400 0.053 0.000 0.828 86 E CB -0.082 29.634 29.700 0.026 0.000 0.763 86 E HN 0.728 nan 8.360 nan 0.000 0.478 87 E N 0.288 120.507 120.200 0.032 0.000 2.048 87 E HA -0.255 4.095 4.350 0.000 0.000 0.202 87 E C 2.049 178.628 176.600 -0.034 0.000 1.021 87 E CA 1.891 58.289 56.400 -0.003 0.000 0.825 87 E CB -0.322 29.365 29.700 -0.022 0.000 0.756 87 E HN 0.315 nan 8.360 nan 0.000 0.454 88 S N -1.313 114.354 115.700 -0.054 0.000 2.436 88 S HA -0.136 4.334 4.470 0.000 0.000 0.228 88 S C 0.810 175.406 174.600 -0.007 0.000 1.014 88 S CA 0.450 58.555 58.200 -0.158 0.000 0.950 88 S CB -0.039 63.021 63.200 -0.234 0.000 0.784 88 S HN 0.315 nan 8.310 nan 0.000 0.504 89 Y N 2.846 123.131 120.300 -0.025 0.000 2.544 89 Y HA 0.507 5.057 4.550 0.000 0.000 0.347 89 Y C -2.927 172.991 175.900 0.031 0.000 1.089 89 Y CA -3.452 54.660 58.100 0.020 0.000 1.230 89 Y CB 1.093 39.593 38.460 0.066 0.000 1.101 89 Y HN 0.155 nan 8.280 nan 0.000 0.641 90 P HA 0.066 nan 4.420 nan 0.000 0.274 90 P C -0.948 176.477 177.300 0.208 0.000 1.231 90 P CA -0.078 63.130 63.100 0.180 0.000 0.790 90 P CB 1.203 32.970 31.700 0.111 0.000 0.951 91 Y N 1.481 121.808 120.300 0.045 0.000 2.404 91 Y HA 0.136 4.686 4.550 0.000 0.000 0.344 91 Y C 0.925 176.854 175.900 0.048 0.000 0.995 91 Y CA 0.203 58.318 58.100 0.024 0.000 1.201 91 Y CB 0.517 38.996 38.460 0.033 0.000 1.151 91 Y HN 0.406 nan 8.280 nan 0.000 0.517 92 E N 4.730 124.665 120.200 -0.442 0.000 2.558 92 E HA 0.319 4.670 4.350 0.000 0.000 0.205 92 E C 0.808 177.104 176.600 -0.506 0.000 1.006 92 E CA 0.289 56.477 56.400 -0.352 0.000 0.961 92 E CB 0.316 29.928 29.700 -0.146 0.000 1.044 92 E HN 0.860 nan 8.360 nan 0.000 0.465 93 A N 1.054 123.226 122.820 -1.080 0.000 2.744 93 A HA -0.230 4.090 4.320 0.000 0.000 0.300 93 A C 0.556 177.979 177.584 -0.269 0.000 1.512 93 A CA 1.741 53.389 52.037 -0.648 0.000 0.851 93 A CB -1.905 16.912 19.000 -0.305 0.000 0.987 93 A HN 0.284 nan 8.150 nan 0.000 0.507 94 T N -1.578 112.835 114.554 -0.236 0.000 2.956 94 T HA 0.494 4.844 4.350 0.000 0.000 0.312 94 T C -0.833 173.836 174.700 -0.052 0.000 1.151 94 T CA 0.136 62.176 62.100 -0.100 0.000 1.024 94 T CB 1.419 70.237 68.868 -0.082 0.000 1.140 94 T HN 0.675 nan 8.240 nan 0.000 0.473 95 E N 2.998 123.192 120.200 -0.009 0.000 2.259 95 E HA 0.422 4.772 4.350 0.000 0.000 0.281 95 E C -0.322 176.289 176.600 0.017 0.000 1.037 95 E CA -0.239 56.171 56.400 0.016 0.000 0.854 95 E CB 0.525 30.246 29.700 0.035 0.000 1.051 95 E HN 0.498 nan 8.360 nan 0.000 0.409 96 E N 1.961 122.180 120.200 0.032 0.000 2.459 96 E HA 0.212 4.562 4.350 0.000 0.000 0.275 96 E C -0.799 175.833 176.600 0.055 0.000 0.987 96 E CA -0.756 55.667 56.400 0.038 0.000 0.828 96 E CB 1.439 31.165 29.700 0.044 0.000 1.428 96 E HN 0.650 nan 8.360 nan 0.000 0.457 97 S N -0.545 115.186 115.700 0.052 0.000 2.584 97 S HA 0.091 4.561 4.470 0.000 0.000 0.270 97 S C 0.562 175.222 174.600 0.101 0.000 1.346 97 S CA -0.758 57.478 58.200 0.060 0.000 1.018 97 S CB 0.588 63.814 63.200 0.043 0.000 0.899 97 S HN 0.586 nan 8.310 nan 0.000 0.542 98 c N 2.073 120.742 118.600 0.116 0.000 2.632 98 c HA 0.394 4.964 4.570 0.000 0.000 0.415 98 c C 0.676 174.866 174.090 0.166 0.000 1.332 98 c CA -0.321 56.123 56.329 0.193 0.000 1.874 98 c CB -1.054 41.564 42.510 0.181 0.000 2.596 98 c HN 0.966 nan 8.230 nan 0.000 0.590 99 K N 4.649 125.151 120.400 0.171 0.000 3.167 99 K HA 0.120 4.440 4.320 0.000 0.000 0.208 99 K C -0.738 175.828 176.600 -0.056 0.000 1.159 99 K CA -0.295 55.938 56.287 -0.090 0.000 1.018 99 K CB 0.319 32.593 32.500 -0.376 0.000 0.927 99 K HN 0.749 nan 8.250 nan 0.000 0.476 100 Y N 1.721 122.118 120.300 0.161 0.000 2.497 100 Y HA 0.157 4.707 4.550 0.000 0.000 0.334 100 Y C -0.271 175.704 175.900 0.124 0.000 1.199 100 Y CA -0.101 58.146 58.100 0.245 0.000 1.425 100 Y CB 0.545 39.176 38.460 0.285 0.000 1.291 100 Y HN 0.151 nan 8.280 nan 0.000 0.562 101 N N 7.414 125.684 118.700 -0.717 0.000 2.549 101 N HA 0.277 5.017 4.740 0.000 0.000 0.290 101 N C -2.460 172.544 175.510 -0.843 0.000 1.122 101 N CA -2.061 50.630 53.050 -0.598 0.000 0.885 101 N CB 2.118 40.493 38.487 -0.187 0.000 1.455 101 N HN 0.314 nan 8.380 nan 0.000 0.521 102 P HA -0.137 nan 4.420 nan 0.000 0.218 102 P C 0.978 178.127 177.300 -0.252 0.000 1.149 102 P CA 0.895 63.759 63.100 -0.394 0.000 0.817 102 P CB 0.581 32.199 31.700 -0.138 0.000 0.785 103 K N -0.929 119.251 120.400 -0.367 0.000 2.520 103 K HA -0.153 4.167 4.320 0.000 0.000 0.197 103 K C 0.427 176.703 176.600 -0.541 0.000 1.044 103 K CA 1.060 57.068 56.287 -0.466 0.000 0.938 103 K CB -0.181 31.933 32.500 -0.644 0.000 0.767 103 K HN 0.192 nan 8.250 nan 0.000 0.481 104 Y N -1.137 119.113 120.300 -0.084 0.000 2.675 104 Y HA 0.218 4.768 4.550 0.000 0.000 0.248 104 Y C 0.345 176.264 175.900 0.031 0.000 1.161 104 Y CA -0.707 57.379 58.100 -0.024 0.000 1.203 104 Y CB 0.419 38.867 38.460 -0.020 0.000 1.262 104 Y HN -0.138 nan 8.280 nan 0.000 0.544 105 S N 0.666 116.455 115.700 0.147 0.000 2.576 105 S HA 0.357 4.827 4.470 0.000 0.000 0.276 105 S C 0.979 175.668 174.600 0.149 0.000 1.339 105 S CA 0.141 58.465 58.200 0.205 0.000 1.039 105 S CB 0.829 64.184 63.200 0.260 0.000 0.902 105 S HN 0.217 nan 8.310 nan 0.000 0.516 106 V N 1.292 121.291 119.914 0.142 0.000 3.380 106 V HA 0.615 4.735 4.120 0.000 0.000 0.277 106 V C 0.379 176.524 176.094 0.084 0.000 1.590 106 V CA 0.161 62.522 62.300 0.102 0.000 1.019 106 V CB -0.711 31.171 31.823 0.098 0.000 0.828 106 V HN 0.864 nan 8.190 nan 0.000 0.427 107 A N 0.898 123.775 122.820 0.095 0.000 2.384 107 A HA 0.926 5.246 4.320 0.000 0.000 0.312 107 A C -0.838 176.788 177.584 0.069 0.000 1.113 107 A CA -0.506 51.577 52.037 0.076 0.000 0.779 107 A CB 2.114 21.163 19.000 0.083 0.000 1.307 107 A HN 0.310 nan 8.150 nan 0.000 0.436 108 N N -0.337 118.393 118.700 0.050 0.000 2.927 108 N HA 0.549 5.289 4.740 0.000 0.000 0.248 108 N C -2.326 173.202 175.510 0.031 0.000 1.443 108 N CA -0.198 52.872 53.050 0.032 0.000 0.870 108 N CB 2.154 40.653 38.487 0.019 0.000 1.444 108 N HN 0.819 nan 8.380 nan 0.000 0.519 109 D N -1.138 119.277 120.400 0.025 0.000 2.643 109 D HA 0.523 5.163 4.640 0.000 0.000 0.283 109 D C -1.059 175.243 176.300 0.002 0.000 1.242 109 D CA -0.605 53.405 54.000 0.015 0.000 0.863 109 D CB 0.910 41.728 40.800 0.031 0.000 1.382 109 D HN 0.433 nan 8.370 nan 0.000 0.444 110 A N -0.426 122.384 122.820 -0.017 0.000 2.713 110 A HA 0.733 5.053 4.320 0.000 0.000 0.296 110 A C 0.909 178.464 177.584 -0.047 0.000 1.255 110 A CA 0.625 52.644 52.037 -0.030 0.000 0.955 110 A CB -0.952 18.023 19.000 -0.042 0.000 1.149 110 A HN 1.436 nan 8.150 nan 0.000 0.538 111 G N -0.555 108.241 108.800 -0.007 0.000 2.352 111 G HA2 0.300 4.260 3.960 0.000 0.000 0.324 111 G HA3 0.300 4.260 3.960 0.000 0.000 0.324 111 G C -0.506 174.389 174.900 -0.008 0.000 1.249 111 G CA -0.303 44.798 45.100 0.002 0.000 1.053 111 G HN 1.481 nan 8.290 nan 0.000 0.492 112 F N -1.974 117.896 119.950 -0.132 0.000 2.675 112 F HA 0.913 5.442 4.527 0.003 0.000 0.324 112 F C -0.395 175.211 175.800 -0.324 0.000 1.106 112 F CA -1.611 56.211 58.000 -0.296 0.000 0.970 112 F CB 1.520 40.449 39.000 -0.119 0.000 1.385 112 F HN 0.633 nan 8.300 nan 0.000 0.489 113 V N 0.930 120.651 119.914 -0.322 0.000 2.656 113 V HA 0.362 4.482 4.120 0.000 0.000 0.307 113 V C -1.406 174.666 176.094 -0.036 0.000 1.051 113 V CA -0.731 61.363 62.300 -0.345 0.000 0.893 113 V CB 1.742 33.148 31.823 -0.695 0.000 0.999 113 V HN 0.679 nan 8.190 nan 0.000 0.426 114 D N 4.224 124.667 120.400 0.073 0.000 2.412 114 D HA 0.439 5.080 4.640 0.000 0.000 0.224 114 D C 0.075 176.427 176.300 0.086 0.000 1.093 114 D CA -0.078 53.994 54.000 0.121 0.000 0.850 114 D CB 1.486 42.378 40.800 0.153 0.000 1.046 114 D HN 0.367 nan 8.370 nan 0.000 0.507 115 I N 3.491 124.134 120.570 0.122 0.000 2.683 115 I HA 0.012 4.183 4.170 0.000 0.000 0.286 115 I C -1.663 174.501 176.117 0.078 0.000 1.175 115 I CA -1.251 60.125 61.300 0.127 0.000 1.429 115 I CB 0.066 38.160 38.000 0.156 0.000 1.371 115 I HN 0.049 nan 8.210 nan 0.000 0.569 116 P HA -0.148 nan 4.420 nan 0.000 0.268 116 P C 0.253 177.580 177.300 0.045 0.000 1.189 116 P CA 0.103 63.233 63.100 0.050 0.000 0.771 116 P CB 0.428 32.158 31.700 0.049 0.000 0.822 117 K N 1.093 121.513 120.400 0.034 0.000 2.589 117 K HA -0.095 4.225 4.320 0.000 0.000 0.192 117 K C -0.097 176.523 176.600 0.034 0.000 1.029 117 K CA 0.541 56.843 56.287 0.025 0.000 1.031 117 K CB 0.005 32.516 32.500 0.018 0.000 0.821 117 K HN 0.392 nan 8.250 nan 0.000 0.502 118 Q N 0.606 120.434 119.800 0.047 0.000 2.241 118 Q HA 0.121 4.462 4.340 0.000 0.000 0.254 118 Q C 0.267 176.321 176.000 0.090 0.000 0.917 118 Q CA -0.250 55.590 55.803 0.062 0.000 0.919 118 Q CB 1.738 30.510 28.738 0.056 0.000 1.237 118 Q HN 0.108 nan 8.270 nan 0.000 0.434 119 E N 1.314 121.589 120.200 0.124 0.000 2.130 119 E HA -0.254 4.096 4.350 0.000 0.000 0.196 119 E C 0.847 177.568 176.600 0.201 0.000 0.998 119 E CA 1.190 57.723 56.400 0.222 0.000 0.806 119 E CB 0.187 30.033 29.700 0.243 0.000 0.738 119 E HN 0.349 nan 8.360 nan 0.000 0.459 120 K N 0.700 121.165 120.400 0.108 0.000 2.097 120 K HA -0.054 4.266 4.320 0.000 0.000 0.205 120 K C 1.898 178.548 176.600 0.083 0.000 1.050 120 K CA 1.188 57.515 56.287 0.066 0.000 0.938 120 K CB -0.492 32.031 32.500 0.039 0.000 0.718 120 K HN 0.119 nan 8.250 nan 0.000 0.442 121 A N 0.470 123.343 122.820 0.089 0.000 1.930 121 A HA -0.103 4.217 4.320 0.000 0.000 0.217 121 A C 2.079 179.732 177.584 0.114 0.000 1.175 121 A CA 1.170 53.261 52.037 0.089 0.000 0.627 121 A CB -0.576 18.469 19.000 0.075 0.000 0.815 121 A HN 0.225 nan 8.150 nan 0.000 0.443 122 L N -0.574 120.729 121.223 0.133 0.000 2.017 122 L HA -0.144 4.196 4.340 0.000 0.000 0.208 122 L C 2.501 179.552 176.870 0.301 0.000 1.073 122 L CA 2.537 57.457 54.840 0.134 0.000 0.745 122 L CB -0.547 41.504 42.059 -0.014 0.000 0.894 122 L HN 0.541 nan 8.230 nan 0.000 0.432 123 M N -0.337 119.503 119.600 0.401 0.000 2.073 123 M HA -0.297 4.183 4.480 0.000 0.000 0.258 123 M C 2.230 178.644 176.300 0.191 0.000 1.070 123 M CA 2.540 57.973 55.300 0.221 0.000 1.103 123 M CB -0.294 32.215 32.600 -0.152 0.000 1.321 123 M HN 0.394 nan 8.290 nan 0.000 0.405 124 K N 0.050 120.532 120.400 0.137 0.000 2.026 124 K HA -0.096 4.224 4.320 0.000 0.000 0.208 124 K C 1.927 178.609 176.600 0.137 0.000 1.048 124 K CA 1.586 57.949 56.287 0.126 0.000 0.929 124 K CB -0.949 31.603 32.500 0.087 0.000 0.713 124 K HN 0.386 nan 8.250 nan 0.000 0.439 125 A N 2.072 124.959 122.820 0.112 0.000 1.892 125 A HA -0.138 4.183 4.320 0.000 0.000 0.218 125 A C 2.542 180.163 177.584 0.062 0.000 1.188 125 A CA 2.132 54.190 52.037 0.035 0.000 0.631 125 A CB -0.979 18.022 19.000 0.002 0.000 0.822 125 A HN 0.159 nan 8.150 nan 0.000 0.447 126 V N -0.177 119.859 119.914 0.203 0.000 2.295 126 V HA -0.261 3.860 4.120 0.000 0.000 0.246 126 V C 3.053 179.458 176.094 0.518 0.000 1.049 126 V CA 2.007 64.529 62.300 0.371 0.000 1.024 126 V CB -1.401 30.753 31.823 0.551 0.000 0.648 126 V HN 0.642 nan 8.190 nan 0.000 0.447 127 A N 0.539 123.604 122.820 0.409 0.000 1.978 127 A HA -0.239 4.081 4.320 0.000 0.000 0.220 127 A C 2.397 180.173 177.584 0.320 0.000 1.170 127 A CA 2.837 55.067 52.037 0.320 0.000 0.636 127 A CB -0.682 18.468 19.000 0.250 0.000 0.810 127 A HN 0.684 nan 8.150 nan 0.000 0.448 128 T N -4.992 109.721 114.554 0.266 0.000 3.056 128 T HA 0.158 4.508 4.350 0.000 0.000 0.241 128 T C 1.609 176.404 174.700 0.158 0.000 1.006 128 T CA 0.908 63.135 62.100 0.212 0.000 1.115 128 T CB -0.230 68.709 68.868 0.118 0.000 0.939 128 T HN 0.009 nan 8.240 nan 0.000 0.462 129 V N 1.270 121.179 119.914 -0.008 0.000 2.500 129 V HA 0.532 4.652 4.120 0.000 0.000 0.243 129 V C 1.603 177.454 176.094 -0.405 0.000 1.039 129 V CA 1.439 63.613 62.300 -0.209 0.000 1.053 129 V CB -0.382 31.152 31.823 -0.482 0.000 0.695 129 V HN 1.019 nan 8.190 nan 0.000 0.463 130 G N -0.910 107.468 108.800 -0.704 0.000 2.350 130 G HA2 0.153 4.113 3.960 0.000 0.000 0.276 130 G HA3 0.153 4.113 3.960 0.000 0.000 0.276 130 G C -3.353 170.969 174.900 -0.963 0.000 1.313 130 G CA -0.762 43.480 45.100 -1.430 0.000 0.903 130 G HN 0.042 nan 8.290 nan 0.000 0.490 131 P HA 0.487 nan 4.420 nan 0.000 0.271 131 P C -0.284 176.975 177.300 -0.068 0.000 1.218 131 P CA -0.112 62.910 63.100 -0.130 0.000 0.780 131 P CB 0.591 32.300 31.700 0.014 0.000 0.901 132 I N 0.393 120.971 120.570 0.014 0.000 2.569 132 I HA 0.260 4.430 4.170 0.000 0.000 0.296 132 I C 0.231 176.395 176.117 0.079 0.000 1.028 132 I CA -0.774 60.549 61.300 0.039 0.000 1.082 132 I CB 1.472 39.480 38.000 0.014 0.000 1.264 132 I HN 0.148 nan 8.210 nan 0.000 0.429 133 S N 4.460 120.249 115.700 0.148 0.000 2.505 133 S HA 0.508 4.979 4.470 0.000 0.000 0.276 133 S C 0.226 174.856 174.600 0.049 0.000 1.274 133 S CA -0.534 57.741 58.200 0.125 0.000 1.053 133 S CB 0.883 64.230 63.200 0.245 0.000 0.919 133 S HN 0.507 nan 8.310 nan 0.000 0.490 134 V N 0.039 119.937 119.914 -0.027 0.000 3.156 134 V HA 1.057 5.177 4.120 0.000 0.000 0.311 134 V C -0.604 175.426 176.094 -0.108 0.000 1.208 134 V CA -1.371 60.883 62.300 -0.077 0.000 1.063 134 V CB 1.603 33.346 31.823 -0.134 0.000 1.098 134 V HN 0.860 nan 8.190 nan 0.000 0.452 135 A N 1.871 124.620 122.820 -0.118 0.000 2.375 135 A HA 0.908 5.229 4.320 0.000 0.000 0.295 135 A C -0.724 176.784 177.584 -0.128 0.000 1.066 135 A CA -0.479 51.481 52.037 -0.128 0.000 0.722 135 A CB 0.973 19.907 19.000 -0.110 0.000 1.206 135 A HN 1.767 nan 8.150 nan 0.000 0.435 136 I N -1.284 119.200 120.570 -0.143 0.000 3.023 136 I HA 0.699 4.869 4.170 0.000 0.000 0.312 136 I C -0.348 175.671 176.117 -0.163 0.000 1.056 136 I CA -0.827 60.380 61.300 -0.156 0.000 1.033 136 I CB 1.843 39.732 38.000 -0.185 0.000 1.233 136 I HN 0.418 nan 8.210 nan 0.000 0.462 137 D N 2.899 123.203 120.400 -0.160 0.000 2.455 137 D HA 0.390 5.030 4.640 0.000 0.000 0.234 137 D C 0.946 177.119 176.300 -0.212 0.000 1.224 137 D CA 0.118 54.036 54.000 -0.137 0.000 0.999 137 D CB 1.015 41.768 40.800 -0.079 0.000 1.072 137 D HN 0.721 nan 8.370 nan 0.000 0.514 138 A N 3.008 125.614 122.820 -0.357 0.000 2.168 138 A HA 0.142 4.462 4.320 0.000 0.000 0.215 138 A C 1.793 179.321 177.584 -0.094 0.000 1.152 138 A CA 0.457 52.157 52.037 -0.560 0.000 0.716 138 A CB -0.265 18.305 19.000 -0.718 0.000 0.794 138 A HN 0.547 nan 8.150 nan 0.000 0.465 139 G N 0.179 108.919 108.800 -0.099 0.000 2.894 139 G HA2 0.326 4.286 3.960 0.000 0.000 0.265 139 G HA3 0.326 4.286 3.960 0.000 0.000 0.265 139 G C -0.348 174.282 174.900 -0.450 0.000 0.735 139 G CA 0.177 45.156 45.100 -0.202 0.000 2.064 139 G HN 0.672 nan 8.290 nan 0.000 0.590 140 H N -1.959 117.142 119.070 0.051 0.000 3.085 140 H HA 0.132 4.688 4.556 0.000 0.000 0.356 140 H C 0.895 176.232 175.328 0.016 0.000 1.178 140 H CA -0.523 55.562 56.048 0.061 0.000 1.214 140 H CB 1.291 31.134 29.762 0.135 0.000 1.881 140 H HN 0.328 nan 8.280 nan 0.000 0.538 141 E N 0.920 121.107 120.200 -0.021 0.000 2.160 141 E HA -0.231 4.119 4.350 0.000 0.000 0.195 141 E C 1.624 177.968 176.600 -0.425 0.000 0.991 141 E CA 1.770 57.868 56.400 -0.502 0.000 0.810 141 E CB 0.056 29.466 29.700 -0.483 0.000 0.742 141 E HN 0.524 nan 8.360 nan 0.000 0.466 142 S N 0.762 116.521 115.700 0.099 0.000 2.381 142 S HA -0.304 4.166 4.470 0.000 0.000 0.230 142 S C 1.900 176.742 174.600 0.403 0.000 1.052 142 S CA 1.361 59.765 58.200 0.341 0.000 1.068 142 S CB -0.909 62.560 63.200 0.448 0.000 0.918 142 S HN 0.481 nan 8.310 nan 0.000 0.448 143 F N 1.687 121.755 119.950 0.196 0.000 2.163 143 F HA 0.209 4.736 4.527 0.000 0.000 0.297 143 F C 2.014 178.025 175.800 0.352 0.000 1.094 143 F CA 0.782 58.771 58.000 -0.019 0.000 1.290 143 F CB -0.484 38.472 39.000 -0.073 0.000 1.017 143 F HN 0.242 nan 8.300 nan 0.000 0.483 144 L N -0.609 120.803 121.223 0.316 0.000 2.079 144 L HA -0.180 4.161 4.340 0.000 0.000 0.210 144 L C 1.304 178.456 176.870 0.469 0.000 1.081 144 L CA 1.857 56.889 54.840 0.320 0.000 0.752 144 L CB -0.835 41.077 42.059 -0.246 0.000 0.896 144 L HN 0.091 nan 8.230 nan 0.000 0.433 145 F N -2.672 117.432 119.950 0.256 0.000 2.653 145 F HA 0.219 4.746 4.527 0.000 0.000 0.304 145 F C 0.409 176.198 175.800 -0.018 0.000 1.092 145 F CA -1.622 56.443 58.000 0.107 0.000 1.279 145 F CB -1.566 37.495 39.000 0.101 0.000 1.044 145 F HN -0.094 nan 8.300 nan 0.000 0.564 146 Y N 2.226 122.495 120.300 -0.052 0.000 2.805 146 Y HA 0.007 4.558 4.550 0.001 0.000 0.331 146 Y C 1.043 176.650 175.900 -0.488 0.000 1.241 146 Y CA 0.342 58.264 58.100 -0.297 0.000 1.546 146 Y CB 0.518 38.626 38.460 -0.587 0.000 1.248 146 Y HN 0.034 nan 8.280 nan 0.000 0.559 147 K N 3.484 123.320 120.400 -0.939 0.000 2.309 147 K HA 0.184 4.504 4.320 0.000 0.000 0.210 147 K C -0.609 175.358 176.600 -1.055 0.000 1.114 147 K CA 0.729 56.548 56.287 -0.781 0.000 0.912 147 K CB 0.385 32.638 32.500 -0.412 0.000 1.198 147 K HN 0.796 nan 8.250 nan 0.000 0.471 148 E N -1.338 118.215 120.200 -1.078 0.000 2.416 148 E HA 0.546 4.896 4.350 0.000 0.000 0.280 148 E C -0.491 175.905 176.600 -0.339 0.000 1.055 148 E CA -0.962 54.986 56.400 -0.753 0.000 0.825 148 E CB 1.614 31.114 29.700 -0.334 0.000 1.312 148 E HN 0.177 nan 8.360 nan 0.000 0.452 149 G N 0.315 109.105 108.800 -0.016 0.000 2.434 149 G HA2 -0.032 3.928 3.960 0.000 0.000 0.671 149 G HA3 -0.032 3.928 3.960 0.000 0.000 0.671 149 G C -0.780 174.264 174.900 0.241 0.000 1.280 149 G CA -0.557 44.591 45.100 0.081 0.000 0.975 149 G HN 0.597 nan 8.290 nan 0.000 0.510 150 I N 1.400 122.068 120.570 0.163 0.000 2.372 150 I HA 0.151 4.321 4.170 0.000 0.000 0.298 150 I C 0.533 176.826 176.117 0.294 0.000 1.137 150 I CA -0.332 61.085 61.300 0.194 0.000 1.314 150 I CB 0.105 38.186 38.000 0.135 0.000 1.444 150 I HN 0.481 nan 8.210 nan 0.000 0.541 151 Y N 8.232 128.670 120.300 0.230 0.000 2.632 151 Y HA 0.113 4.663 4.550 0.000 0.000 0.329 151 Y C -0.908 175.168 175.900 0.293 0.000 1.174 151 Y CA 0.002 58.252 58.100 0.249 0.000 1.469 151 Y CB 0.196 38.689 38.460 0.055 0.000 1.242 151 Y HN 0.418 nan 8.280 nan 0.000 0.540 152 F N 6.692 126.320 119.950 -0.536 0.000 2.915 152 F HA 0.282 4.809 4.527 -0.000 0.000 0.350 152 F C -1.638 173.904 175.800 -0.431 0.000 1.248 152 F CA -0.870 56.788 58.000 -0.569 0.000 1.084 152 F CB 0.801 39.532 39.000 -0.449 0.000 1.391 152 F HN 0.481 nan 8.300 nan 0.000 0.548 153 E N 8.550 128.373 120.200 -0.629 0.000 2.046 153 E HA 0.463 4.813 4.350 0.000 0.000 0.279 153 E C -2.171 174.189 176.600 -0.400 0.000 0.989 153 E CA -2.595 53.548 56.400 -0.428 0.000 0.798 153 E CB 1.440 30.903 29.700 -0.395 0.000 1.086 153 E HN 0.339 nan 8.360 nan 0.000 0.399 154 P HA -0.190 nan 4.420 nan 0.000 0.219 154 P C 0.085 177.332 177.300 -0.090 0.000 1.151 154 P CA 1.539 64.624 63.100 -0.024 0.000 0.850 154 P CB 0.287 32.022 31.700 0.058 0.000 0.784 155 D N -2.721 117.572 120.400 -0.180 0.000 2.501 155 D HA 0.040 4.680 4.640 0.000 0.000 0.226 155 D C -0.534 175.669 176.300 -0.161 0.000 1.198 155 D CA -0.442 53.482 54.000 -0.127 0.000 0.830 155 D CB -0.612 40.155 40.800 -0.054 0.000 1.014 155 D HN -0.012 nan 8.370 nan 0.000 0.496 156 c N 0.194 118.626 118.600 -0.282 0.000 2.601 156 c HA 0.568 5.138 4.570 0.000 0.000 0.409 156 c C 0.879 174.860 174.090 -0.182 0.000 1.293 156 c CA -0.341 55.833 56.329 -0.257 0.000 2.101 156 c CB 0.051 42.236 42.510 -0.541 0.000 2.639 156 c HN 0.346 nan 8.230 nan 0.000 0.592 157 S N 2.345 117.988 115.700 -0.094 0.000 2.645 157 S HA 0.299 4.769 4.470 0.000 0.000 0.266 157 S C 0.870 175.398 174.600 -0.121 0.000 1.258 157 S CA -0.268 57.884 58.200 -0.081 0.000 0.990 157 S CB 1.083 64.258 63.200 -0.042 0.000 0.967 157 S HN 0.881 nan 8.310 nan 0.000 0.556 158 S N 1.126 116.780 115.700 -0.076 0.000 2.578 158 S HA 0.229 4.699 4.470 0.000 0.000 0.228 158 S C 1.026 175.598 174.600 -0.046 0.000 1.022 158 S CA -0.382 57.781 58.200 -0.061 0.000 0.967 158 S CB 0.154 63.337 63.200 -0.028 0.000 0.914 158 S HN 0.725 nan 8.310 nan 0.000 0.515 159 E N 0.934 121.108 120.200 -0.043 0.000 2.207 159 E HA 0.136 4.486 4.350 0.000 0.000 0.197 159 E C -0.251 176.323 176.600 -0.043 0.000 0.914 159 E CA 0.242 56.621 56.400 -0.035 0.000 0.914 159 E CB 0.306 29.991 29.700 -0.026 0.000 0.893 159 E HN 0.215 nan 8.360 nan 0.000 0.479 160 D N 0.870 121.243 120.400 -0.046 0.000 2.193 160 D HA 0.334 4.974 4.640 0.000 0.000 0.244 160 D C -0.757 175.507 176.300 -0.061 0.000 1.064 160 D CA 0.013 53.983 54.000 -0.050 0.000 0.845 160 D CB 1.390 42.164 40.800 -0.044 0.000 1.148 160 D HN -0.078 nan 8.370 nan 0.000 0.464 161 M N 1.480 121.041 119.600 -0.065 0.000 2.327 161 M HA 0.180 4.660 4.480 0.000 0.000 0.298 161 M C -0.272 175.993 176.300 -0.057 0.000 1.065 161 M CA -0.619 54.637 55.300 -0.073 0.000 0.916 161 M CB 2.063 34.613 32.600 -0.084 0.000 1.630 161 M HN 0.083 nan 8.290 nan 0.000 0.442 162 D N -1.272 119.104 120.400 -0.039 0.000 2.469 162 D HA 0.158 4.798 4.640 0.000 0.000 0.213 162 D C -0.359 175.991 176.300 0.085 0.000 1.135 162 D CA 0.109 54.109 54.000 0.001 0.000 0.834 162 D CB 0.233 41.025 40.800 -0.014 0.000 1.009 162 D HN 0.589 nan 8.370 nan 0.000 0.507 163 H N -0.417 118.598 119.070 -0.091 0.000 3.042 163 H HA 0.584 5.141 4.556 0.001 0.000 0.345 163 H C -0.798 174.459 175.328 -0.118 0.000 1.052 163 H CA -0.816 55.178 56.048 -0.089 0.000 1.311 163 H CB 1.789 31.459 29.762 -0.153 0.000 1.810 163 H HN 0.029 nan 8.280 nan 0.000 0.505 164 G N 3.630 112.167 108.800 -0.439 0.000 2.335 164 G HA2 0.546 4.507 3.960 0.000 0.000 0.316 164 G HA3 0.546 4.507 3.960 0.000 0.000 0.316 164 G C -0.397 174.229 174.900 -0.455 0.000 1.129 164 G CA 0.076 44.980 45.100 -0.326 0.000 0.899 164 G HN 0.666 nan 8.290 nan 0.000 0.448 165 V N 0.643 120.376 119.914 -0.302 0.000 3.528 165 V HA 0.865 4.985 4.120 0.000 0.000 0.301 165 V C -0.979 175.044 176.094 -0.117 0.000 1.332 165 V CA -1.278 60.870 62.300 -0.253 0.000 1.004 165 V CB 1.561 33.251 31.823 -0.222 0.000 1.222 165 V HN 0.658 nan 8.190 nan 0.000 0.478 166 L N 0.531 121.715 121.223 -0.065 0.000 2.441 166 L HA 0.687 5.027 4.340 0.000 0.000 0.270 166 L C -0.816 176.104 176.870 0.084 0.000 0.973 166 L CA -0.282 54.566 54.840 0.013 0.000 0.842 166 L CB 1.761 43.838 42.059 0.030 0.000 1.239 166 L HN 0.591 nan 8.230 nan 0.000 0.406 167 V N 5.917 125.883 119.914 0.087 0.000 2.415 167 V HA 0.116 4.236 4.120 0.000 0.000 0.267 167 V C 1.102 177.348 176.094 0.253 0.000 1.042 167 V CA 0.264 62.670 62.300 0.177 0.000 1.000 167 V CB 0.929 32.800 31.823 0.080 0.000 1.015 167 V HN 0.681 nan 8.190 nan 0.000 0.478 168 V N 2.145 122.260 119.914 0.335 0.000 3.621 168 V HA 0.783 4.903 4.120 0.000 0.000 0.285 168 V C 0.735 177.094 176.094 0.442 0.000 1.346 168 V CA 0.859 63.386 62.300 0.378 0.000 1.104 168 V CB -0.240 31.811 31.823 0.379 0.000 0.913 168 V HN 1.038 nan 8.190 nan 0.000 0.432 169 G N -0.111 108.936 108.800 0.412 0.000 2.327 169 G HA2 0.463 4.423 3.960 0.000 0.000 0.291 169 G HA3 0.463 4.423 3.960 0.000 0.000 0.291 169 G C -1.535 173.573 174.900 0.347 0.000 1.290 169 G CA -0.176 45.075 45.100 0.252 0.000 0.857 169 G HN 1.109 nan 8.290 nan 0.000 0.520 170 Y N -2.124 118.195 120.300 0.032 0.000 2.670 170 Y HA 0.909 5.459 4.550 -0.000 0.000 0.334 170 Y C 0.206 175.838 175.900 -0.447 0.000 1.185 170 Y CA -0.679 57.313 58.100 -0.180 0.000 1.053 170 Y CB 1.272 39.510 38.460 -0.369 0.000 1.298 170 Y HN 1.684 nan 8.280 nan 0.000 0.459 171 G N 0.147 108.493 108.800 -0.757 0.000 2.682 171 G HA2 0.638 4.598 3.960 0.000 0.000 0.303 171 G HA3 0.638 4.598 3.960 0.000 0.000 0.303 171 G C -2.046 172.381 174.900 -0.788 0.000 1.341 171 G CA -0.652 43.853 45.100 -0.991 0.000 0.784 171 G HN 1.002 nan 8.290 nan 0.000 0.497 181 K N 0.677 121.111 120.400 0.056 0.000 2.087 181 K HA 0.467 4.787 4.320 0.000 0.000 0.255 181 K C -0.927 175.714 176.600 0.068 0.000 0.988 181 K CA -0.602 55.709 56.287 0.040 0.000 0.915 181 K CB 1.040 33.502 32.500 -0.062 0.000 1.043 181 K HN 0.247 nan 8.250 nan 0.000 0.457 182 Y N -2.249 118.034 120.300 -0.029 0.000 2.553 182 Y HA 0.513 5.063 4.550 0.001 0.000 0.347 182 Y C -1.667 174.232 175.900 -0.003 0.000 1.019 182 Y CA -1.615 56.497 58.100 0.019 0.000 1.032 182 Y CB 0.784 39.303 38.460 0.098 0.000 1.284 182 Y HN 0.544 nan 8.280 nan 0.000 0.466 183 W N 3.629 125.170 121.300 0.402 0.000 2.417 183 W HA 0.553 5.213 4.660 -0.001 0.000 0.317 183 W C -0.936 175.843 176.519 0.433 0.000 1.121 183 W CA -0.868 56.686 57.345 0.347 0.000 1.208 183 W CB 1.796 31.412 29.460 0.260 0.000 1.253 183 W HN 0.489 nan 8.180 nan 0.000 0.533 184 L N 5.578 127.196 121.223 0.658 0.000 2.282 184 L HA 0.429 4.769 4.340 0.000 0.000 0.287 184 L C -0.678 176.472 176.870 0.466 0.000 1.075 184 L CA -0.453 54.697 54.840 0.516 0.000 0.839 184 L CB 0.016 42.310 42.059 0.391 0.000 1.219 184 L HN 0.146 nan 8.230 nan 0.000 0.434 185 V N 5.404 125.578 119.914 0.434 0.000 2.357 185 V HA 0.362 4.482 4.120 0.000 0.000 0.284 185 V C 0.205 176.437 176.094 0.229 0.000 1.018 185 V CA -0.895 61.592 62.300 0.312 0.000 0.841 185 V CB 1.325 33.297 31.823 0.248 0.000 0.991 185 V HN 0.615 nan 8.190 nan 0.000 0.437 186 K N 4.378 124.816 120.400 0.064 0.000 2.285 186 K HA 0.271 4.591 4.320 0.000 0.000 0.286 186 K C -0.169 176.265 176.600 -0.276 0.000 1.072 186 K CA -0.305 55.776 56.287 -0.344 0.000 0.913 186 K CB 0.541 32.874 32.500 -0.279 0.000 1.067 186 K HN 0.708 nan 8.250 nan 0.000 0.479 187 N N 0.860 119.345 118.700 -0.359 0.000 2.491 187 N HA 0.172 4.912 4.740 0.000 0.000 0.279 187 N C -0.432 174.787 175.510 -0.485 0.000 1.236 187 N CA -0.433 52.308 53.050 -0.515 0.000 0.982 187 N CB 1.379 39.295 38.487 -0.952 0.000 1.194 187 N HN 0.527 nan 8.380 nan 0.000 0.582 188 S N -0.461 114.892 115.700 -0.579 0.000 2.661 188 S HA 0.261 4.732 4.470 0.000 0.000 0.245 188 S C -0.373 174.065 174.600 -0.269 0.000 1.117 188 S CA -0.660 57.227 58.200 -0.521 0.000 1.091 188 S CB -0.516 62.215 63.200 -0.780 0.000 0.887 188 S HN 0.520 nan 8.310 nan 0.000 0.491 189 W N 2.397 123.451 121.300 -0.411 0.000 3.067 189 W HA 0.613 5.273 4.660 0.001 0.000 0.417 189 W C 1.123 177.552 176.519 -0.149 0.000 1.029 189 W CA -0.632 56.513 57.345 -0.334 0.000 1.992 189 W CB -0.697 28.438 29.460 -0.543 0.000 1.122 189 W HN 0.689 nan 8.180 nan 0.000 0.681 190 G N 1.485 110.311 108.800 0.044 0.000 2.758 190 G HA2 -0.303 3.657 3.960 0.000 0.000 0.686 190 G HA3 -0.303 3.657 3.960 0.000 0.000 0.686 190 G C 0.877 175.856 174.900 0.131 0.000 1.389 190 G CA -0.089 45.052 45.100 0.068 0.000 0.845 190 G HN 0.351 nan 8.290 nan 0.000 0.572 191 E N -0.226 120.039 120.200 0.108 0.000 2.265 191 E HA -0.132 4.219 4.350 0.000 0.000 0.196 191 E C 1.669 178.360 176.600 0.151 0.000 0.996 191 E CA 1.594 58.074 56.400 0.132 0.000 0.832 191 E CB -0.103 29.660 29.700 0.104 0.000 0.756 191 E HN 0.759 nan 8.360 nan 0.000 0.491 192 E N 0.041 120.331 120.200 0.151 0.000 2.268 192 E HA -0.119 4.231 4.350 0.000 0.000 0.195 192 E C 0.103 176.817 176.600 0.190 0.000 0.995 192 E CA 0.465 56.948 56.400 0.137 0.000 0.836 192 E CB -0.045 29.725 29.700 0.115 0.000 0.763 192 E HN 0.374 nan 8.360 nan 0.000 0.491 193 W N 1.120 122.461 121.300 0.068 0.000 2.449 193 W HA 0.358 5.018 4.660 0.000 0.000 0.331 193 W C 1.070 177.636 176.519 0.078 0.000 1.119 193 W CA 0.518 57.920 57.345 0.094 0.000 1.240 193 W CB 0.624 30.193 29.460 0.181 0.000 1.251 193 W HN 0.189 nan 8.180 nan 0.000 0.576 194 G N 4.023 112.224 108.800 -1.000 0.000 2.602 194 G HA2 -0.397 3.564 3.960 0.000 0.000 0.317 194 G HA3 -0.397 3.564 3.960 0.000 0.000 0.317 194 G C -0.034 174.691 174.900 -0.292 0.000 1.327 194 G CA 0.541 45.113 45.100 -0.879 0.000 0.971 194 G HN 0.970 nan 8.290 nan 0.000 0.540 195 M N 2.201 121.756 119.600 -0.075 0.000 2.319 195 M HA 0.458 4.938 4.480 0.000 0.000 0.343 195 M C 1.308 177.704 176.300 0.160 0.000 1.364 195 M CA 0.950 56.267 55.300 0.029 0.000 1.292 195 M CB -0.655 31.988 32.600 0.071 0.000 1.432 195 M HN 2.302 nan 8.290 nan 0.000 0.448 196 G N 3.386 112.260 108.800 0.122 0.000 2.416 196 G HA2 -0.226 3.735 3.960 0.000 0.000 0.301 196 G HA3 -0.226 3.735 3.960 0.000 0.000 0.301 196 G C 0.823 175.895 174.900 0.286 0.000 0.985 196 G CA 0.631 45.844 45.100 0.188 0.000 0.934 196 G HN 1.644 nan 8.290 nan 0.000 0.513 197 G N -2.672 106.291 108.800 0.272 0.000 2.225 197 G HA2 -0.278 3.682 3.960 0.000 0.000 0.254 197 G HA3 -0.278 3.682 3.960 0.000 0.000 0.254 197 G C 0.362 175.389 174.900 0.212 0.000 0.988 197 G CA 0.771 46.034 45.100 0.272 0.000 0.625 197 G HN 1.154 nan 8.290 nan 0.000 0.527 198 Y N -0.884 119.572 120.300 0.260 0.000 2.453 198 Y HA 0.686 5.236 4.550 -0.000 0.000 0.326 198 Y C 0.370 176.397 175.900 0.212 0.000 1.186 198 Y CA -0.431 57.805 58.100 0.228 0.000 1.200 198 Y CB 2.249 40.794 38.460 0.142 0.000 1.247 198 Y HN 0.348 nan 8.280 nan 0.000 0.482 199 V N 3.227 123.335 119.914 0.323 0.000 2.612 199 V HA 0.357 4.477 4.120 0.000 0.000 0.301 199 V C -1.355 174.805 176.094 0.109 0.000 1.059 199 V CA -1.187 61.129 62.300 0.027 0.000 0.886 199 V CB 1.454 33.119 31.823 -0.263 0.000 1.007 199 V HN 0.707 nan 8.190 nan 0.000 0.426 200 K N 7.833 128.279 120.400 0.076 0.000 2.278 200 K HA 0.401 4.721 4.320 0.000 0.000 0.289 200 K C -0.266 176.485 176.600 0.251 0.000 1.080 200 K CA 0.031 56.384 56.287 0.110 0.000 0.934 200 K CB 0.507 32.847 32.500 -0.266 0.000 1.093 200 K HN 0.630 nan 8.250 nan 0.000 0.459 201 M N 1.989 121.833 119.600 0.405 0.000 2.249 201 M HA 0.209 4.689 4.480 0.000 0.000 0.351 201 M C 0.384 176.989 176.300 0.508 0.000 1.180 201 M CA -0.552 55.041 55.300 0.487 0.000 1.127 201 M CB 1.442 34.343 32.600 0.501 0.000 1.546 201 M HN 0.580 nan 8.290 nan 0.000 0.461 202 A N 3.442 126.517 122.820 0.424 0.000 2.511 202 A HA 0.167 4.487 4.320 0.000 0.000 0.242 202 A C -0.136 177.686 177.584 0.396 0.000 1.069 202 A CA 0.234 52.465 52.037 0.322 0.000 0.763 202 A CB 0.079 19.212 19.000 0.222 0.000 1.001 202 A HN 0.829 nan 8.150 nan 0.000 0.498 203 K N 1.665 122.181 120.400 0.193 0.000 2.259 203 K HA 0.377 4.697 4.320 0.000 0.000 0.252 203 K C -0.958 175.661 176.600 0.032 0.000 0.936 203 K CA -0.538 55.755 56.287 0.009 0.000 0.810 203 K CB 0.778 32.916 32.500 -0.603 0.000 1.143 203 K HN 0.718 nan 8.250 nan 0.000 0.427 204 D N 2.867 123.333 120.400 0.109 0.000 2.705 204 D HA -0.164 4.477 4.640 0.000 0.000 0.240 204 D C -0.970 175.389 176.300 0.098 0.000 1.137 204 D CA 0.853 54.899 54.000 0.076 0.000 0.677 204 D CB -0.481 40.298 40.800 -0.035 0.000 1.049 204 D HN 0.610 nan 8.370 nan 0.000 0.427 205 R N 0.365 120.972 120.500 0.178 0.000 2.639 205 R HA 0.283 4.623 4.340 0.000 0.000 0.273 205 R C 0.135 176.578 176.300 0.239 0.000 1.732 205 R CA -0.786 55.431 56.100 0.194 0.000 1.586 205 R CB 0.808 31.250 30.300 0.236 0.000 1.263 205 R HN 0.018 nan 8.270 nan 0.000 0.615 206 R N 1.123 121.724 120.500 0.168 0.000 3.405 206 R HA -0.259 4.081 4.340 0.000 0.000 0.258 206 R C -0.271 176.117 176.300 0.146 0.000 1.030 206 R CA 0.701 56.886 56.100 0.142 0.000 0.691 206 R CB -1.558 28.824 30.300 0.137 0.000 1.093 206 R HN 0.729 nan 8.270 nan 0.000 0.448 207 N N 0.190 118.989 118.700 0.165 0.000 2.681 207 N HA -0.235 4.505 4.740 0.000 0.000 0.259 207 N C -0.782 174.806 175.510 0.130 0.000 1.066 207 N CA 1.193 54.327 53.050 0.140 0.000 0.717 207 N CB -0.647 37.884 38.487 0.073 0.000 0.885 207 N HN 0.582 nan 8.380 nan 0.000 0.547 208 H N 1.269 120.407 119.070 0.113 0.000 2.975 208 H HA 0.225 4.781 4.556 0.000 0.000 0.303 208 H C 1.061 176.401 175.328 0.019 0.000 1.023 208 H CA 1.346 57.424 56.048 0.049 0.000 1.473 208 H CB 0.126 29.953 29.762 0.108 0.000 1.498 208 H HN 0.488 nan 8.280 nan 0.000 0.549 209 c N 3.606 121.893 118.600 -0.521 0.000 4.397 209 c HA -0.174 4.396 4.570 0.000 0.000 0.291 209 c C 1.762 175.760 174.090 -0.154 0.000 1.408 209 c CA 1.057 57.186 56.329 -0.334 0.000 1.971 209 c CB -2.388 39.978 42.510 -0.239 0.000 1.258 209 c HN 1.386 nan 8.230 nan 0.000 0.795 210 G N -0.195 108.538 108.800 -0.111 0.000 2.187 210 G HA2 -0.382 3.578 3.960 0.000 0.000 0.261 210 G HA3 -0.382 3.578 3.960 0.000 0.000 0.261 210 G C 0.686 175.535 174.900 -0.085 0.000 1.000 210 G CA 0.685 45.739 45.100 -0.077 0.000 0.718 210 G HN 1.153 nan 8.290 nan 0.000 0.519 211 I N -0.377 120.138 120.570 -0.092 0.000 2.315 211 I HA -0.072 4.098 4.170 0.000 0.000 0.251 211 I C 2.628 178.613 176.117 -0.219 0.000 1.125 211 I CA 2.542 63.736 61.300 -0.177 0.000 1.392 211 I CB -0.072 37.772 38.000 -0.260 0.000 1.065 211 I HN 0.389 nan 8.210 nan 0.000 0.424 212 A N -0.752 121.979 122.820 -0.148 0.000 1.911 212 A HA -0.086 4.234 4.320 0.000 0.000 0.212 212 A C 2.277 179.823 177.584 -0.064 0.000 1.189 212 A CA 1.173 53.143 52.037 -0.113 0.000 0.639 212 A CB -0.765 18.217 19.000 -0.030 0.000 0.839 212 A HN 0.427 nan 8.150 nan 0.000 0.449 213 S N -0.359 115.312 115.700 -0.049 0.000 2.448 213 S HA -0.120 4.350 4.470 0.000 0.000 0.247 213 S C 1.088 175.664 174.600 -0.039 0.000 1.033 213 S CA 1.460 59.638 58.200 -0.037 0.000 1.003 213 S CB -0.274 62.900 63.200 -0.043 0.000 0.786 213 S HN 1.199 nan 8.310 nan 0.000 0.495 214 A N -0.438 122.350 122.820 -0.052 0.000 3.339 214 A HA 0.688 5.008 4.320 0.000 0.000 0.219 214 A C -0.122 177.440 177.584 -0.038 0.000 0.974 214 A CA -0.070 51.938 52.037 -0.049 0.000 1.050 214 A CB 0.116 19.072 19.000 -0.073 0.000 1.271 214 A HN 0.368 nan 8.150 nan 0.000 0.565 215 A N 0.928 123.739 122.820 -0.014 0.000 2.309 215 A HA 0.854 5.174 4.320 0.000 0.000 0.298 215 A C 0.491 178.135 177.584 0.099 0.000 1.165 215 A CA 0.398 52.447 52.037 0.020 0.000 0.821 215 A CB 0.394 19.391 19.000 -0.006 0.000 1.102 215 A HN 1.755 nan 8.150 nan 0.000 0.500 216 S N 0.519 116.316 115.700 0.163 0.000 2.656 216 S HA 0.874 5.344 4.470 0.000 0.000 0.273 216 S C -0.981 173.800 174.600 0.302 0.000 1.168 216 S CA -0.483 57.849 58.200 0.219 0.000 0.817 216 S CB 1.178 64.486 63.200 0.179 0.000 1.146 216 S HN 1.832 nan 8.310 nan 0.000 0.475 217 Y N -2.775 117.494 120.300 -0.053 0.000 2.624 217 Y HA 0.828 5.377 4.550 -0.001 0.000 0.334 217 Y C -3.478 172.032 175.900 -0.649 0.000 1.155 217 Y CA -2.516 55.389 58.100 -0.325 0.000 1.046 217 Y CB 0.455 38.825 38.460 -0.150 0.000 1.316 217 Y HN 0.555 nan 8.280 nan 0.000 0.457 218 P HA 0.162 nan 4.420 nan 0.000 0.280 218 P C -0.459 176.677 177.300 -0.273 0.000 1.244 218 P CA -0.049 62.613 63.100 -0.731 0.000 0.784 218 P CB 1.271 32.646 31.700 -0.542 0.000 0.913 219 T N 3.050 117.465 114.554 -0.231 0.000 2.750 219 T HA 0.277 4.627 4.350 0.000 0.000 0.286 219 T C 0.442 175.107 174.700 -0.058 0.000 0.911 219 T CA 0.267 62.285 62.100 -0.136 0.000 1.130 219 T CB -0.475 68.299 68.868 -0.157 0.000 0.873 219 T HN 0.117 nan 8.240 nan 0.000 0.536 220 V N 0.000 119.906 119.914 -0.014 0.000 2.409 220 V HA 0.000 4.120 4.120 0.000 0.000 0.244 220 V CA 0.000 62.297 62.300 -0.005 0.000 1.235 220 V CB 0.000 31.824 31.823 0.001 0.000 1.184 220 V HN 0.000 nan 8.190 nan 0.000 0.556