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 1hwo_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 0.232 120.438 120.200 0.010 0.000 2.738 3 E HA 0.434 4.784 4.350 -0.000 0.000 0.347 3 E C 0.050 176.657 176.600 0.012 0.000 1.077 3 E CA -0.279 56.127 56.400 0.010 0.000 0.755 3 E CB 0.647 30.352 29.700 0.009 0.000 1.576 3 E HN 0.770 nan 8.360 nan 0.000 0.379 4 T N 1.639 116.201 114.554 0.013 0.000 2.934 4 T HA -0.053 4.297 4.350 -0.000 0.000 0.321 4 T C 1.147 175.856 174.700 0.015 0.000 1.080 4 T CA 0.368 62.477 62.100 0.015 0.000 1.132 4 T CB 0.169 69.047 68.868 0.016 0.000 1.039 4 T HN 0.635 nan 8.240 nan 0.000 0.543 5 C N 3.061 122.372 119.300 0.017 0.000 1.616 5 C HA 0.738 5.198 4.460 -0.000 0.000 0.207 5 C C 0.899 175.900 174.990 0.019 0.000 3.063 5 C CA 0.373 59.401 59.018 0.017 0.000 1.772 5 C CB -0.541 27.210 27.740 0.018 0.000 2.018 5 C HN 1.162 nan 8.230 nan 0.000 0.303 6 A N 0.291 123.125 122.820 0.022 0.000 2.517 6 A HA 0.597 4.916 4.320 -0.000 0.000 0.297 6 A C -0.867 176.739 177.584 0.037 0.000 1.050 6 A CA -0.405 51.648 52.037 0.027 0.000 0.694 6 A CB 0.513 19.526 19.000 0.022 0.000 1.277 6 A HN 0.566 nan 8.150 nan 0.000 0.400 7 I N 4.076 124.672 120.570 0.044 0.000 2.581 7 I HA 0.158 4.328 4.170 -0.000 0.000 0.285 7 I C -1.502 174.657 176.117 0.070 0.000 1.129 7 I CA -0.977 60.358 61.300 0.060 0.000 1.397 7 I CB -0.060 37.977 38.000 0.061 0.000 1.399 7 I HN 0.466 nan 8.210 nan 0.000 0.537 8 P HA 0.330 nan 4.420 nan 0.000 0.275 8 P C -0.445 176.941 177.300 0.144 0.000 1.227 8 P CA -0.444 62.723 63.100 0.112 0.000 0.781 8 P CB 1.202 32.982 31.700 0.132 0.000 0.906 9 A N 4.794 127.696 122.820 0.136 0.000 2.259 9 A HA 0.602 4.922 4.320 -0.000 0.000 0.278 9 A C -2.150 175.516 177.584 0.138 0.000 1.107 9 A CA -1.347 50.760 52.037 0.117 0.000 0.828 9 A CB -1.223 17.829 19.000 0.088 0.000 1.111 9 A HN 0.434 nan 8.150 nan 0.000 0.498 10 P HA 0.460 nan 4.420 nan 0.000 0.271 10 P C -1.045 176.231 177.300 -0.041 0.000 1.218 10 P CA 0.307 63.225 63.100 -0.303 0.000 0.780 10 P CB 0.213 31.543 31.700 -0.617 0.000 0.901 11 F N -2.304 117.597 119.950 -0.080 0.000 2.608 11 F HA 0.592 5.119 4.527 -0.000 0.000 0.309 11 F C -0.757 175.105 175.800 0.103 0.000 1.103 11 F CA -1.014 56.986 58.000 0.000 0.000 0.954 11 F CB 0.775 39.768 39.000 -0.012 0.000 1.267 11 F HN 0.020 nan 8.300 nan 0.000 0.444 12 T N 2.403 117.099 114.554 0.238 0.000 2.781 12 T HA 0.604 4.954 4.350 -0.000 0.000 0.305 12 T C -0.308 174.569 174.700 0.296 0.000 1.001 12 T CA -0.820 61.413 62.100 0.221 0.000 0.950 12 T CB 0.440 69.374 68.868 0.110 0.000 0.955 12 T HN 0.634 nan 8.240 nan 0.000 0.471 13 R N 2.107 122.866 120.500 0.431 0.000 2.807 13 R HA 0.541 4.881 4.340 -0.000 0.000 0.276 13 R C 0.063 176.613 176.300 0.417 0.000 0.979 13 R CA -1.102 55.211 56.100 0.354 0.000 0.928 13 R CB 2.148 32.610 30.300 0.270 0.000 1.191 13 R HN 0.448 nan 8.270 nan 0.000 0.471 14 R N 1.113 121.792 120.500 0.297 0.000 2.652 14 R HA 0.477 4.817 4.340 -0.000 0.000 0.272 14 R C 0.117 176.614 176.300 0.328 0.000 1.162 14 R CA -0.371 55.923 56.100 0.323 0.000 1.199 14 R CB 0.345 30.777 30.300 0.219 0.000 1.166 14 R HN 0.468 nan 8.270 nan 0.000 0.597 15 I N 0.582 121.343 120.570 0.319 0.000 2.571 15 I HA 0.280 4.450 4.170 -0.000 0.000 0.289 15 I C -0.713 175.615 176.117 0.352 0.000 1.115 15 I CA -0.831 60.633 61.300 0.273 0.000 1.045 15 I CB 2.243 40.283 38.000 0.067 0.000 1.238 15 I HN 0.291 nan 8.210 nan 0.000 0.424 16 V N 1.368 121.523 119.914 0.402 0.000 3.114 16 V HA 0.998 5.118 4.120 -0.000 0.000 0.308 16 V C 0.098 176.340 176.094 0.247 0.000 1.168 16 V CA -0.482 62.027 62.300 0.348 0.000 1.015 16 V CB 1.743 33.667 31.823 0.168 0.000 1.050 16 V HN 0.921 nan 8.190 nan 0.000 0.433 17 G N 1.237 109.917 108.800 -0.200 0.000 5.310 17 G HA2 0.499 4.459 3.960 -0.000 0.000 0.203 17 G HA3 0.499 4.459 3.960 -0.000 0.000 0.203 17 G C -0.305 174.192 174.900 -0.671 0.000 0.800 17 G CA 0.153 44.793 45.100 -0.766 0.000 0.754 17 G HN 1.013 nan 8.290 nan 0.000 0.308 18 R N 0.425 120.767 120.500 -0.264 0.000 4.828 18 R HA 0.323 4.663 4.340 -0.000 0.000 0.253 18 R C -0.921 175.381 176.300 0.004 0.000 1.005 18 R CA -0.107 55.905 56.100 -0.147 0.000 1.405 18 R CB 0.133 30.303 30.300 -0.216 0.000 1.224 18 R HN 0.012 nan 8.270 nan 0.000 0.617 19 D N 3.009 123.424 120.400 0.025 0.000 2.955 19 D HA -0.181 4.459 4.640 -0.000 0.000 0.226 19 D C 0.733 177.199 176.300 0.276 0.000 1.178 19 D CA 2.555 56.596 54.000 0.068 0.000 0.808 19 D CB -0.976 39.828 40.800 0.006 0.000 1.099 19 D HN 1.148 nan 8.370 nan 0.000 0.421 20 G N -1.089 107.955 108.800 0.407 0.000 2.198 20 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.260 20 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.260 20 G C 0.186 175.155 174.900 0.114 0.000 1.025 20 G CA 0.429 45.669 45.100 0.232 0.000 0.769 20 G HN 0.525 nan 8.290 nan 0.000 0.507 21 L N -0.599 120.692 121.223 0.113 0.000 2.334 21 L HA 0.557 4.897 4.340 -0.000 0.000 0.277 21 L C 0.942 177.929 176.870 0.194 0.000 1.075 21 L CA -1.070 53.839 54.840 0.115 0.000 0.804 21 L CB 1.529 43.656 42.059 0.113 0.000 1.174 21 L HN 0.197 nan 8.230 nan 0.000 0.438 22 c N 2.157 120.890 118.600 0.222 0.000 2.370 22 c HA 0.464 5.034 4.570 -0.000 0.000 0.354 22 c C 0.438 174.742 174.090 0.357 0.000 1.218 22 c CA -0.628 55.875 56.329 0.291 0.000 2.154 22 c CB 1.626 44.286 42.510 0.251 0.000 2.391 22 c HN 0.488 nan 8.230 nan 0.000 0.540 23 V N 5.039 125.169 119.914 0.361 0.000 2.498 23 V HA 0.434 4.554 4.120 -0.000 0.000 0.279 23 V C -0.115 176.252 176.094 0.455 0.000 1.048 23 V CA 0.572 63.035 62.300 0.273 0.000 0.967 23 V CB 1.192 32.960 31.823 -0.092 0.000 0.988 23 V HN 1.067 nan 8.190 nan 0.000 0.473 24 D N 4.093 124.732 120.400 0.399 0.000 2.768 24 D HA 0.354 4.994 4.640 -0.000 0.000 0.327 24 D C -1.102 175.361 176.300 0.272 0.000 1.302 24 D CA -0.446 53.789 54.000 0.391 0.000 0.897 24 D CB 1.882 42.801 40.800 0.198 0.000 1.420 24 D HN 0.277 nan 8.370 nan 0.000 0.494 25 V N -0.390 119.588 119.914 0.106 0.000 2.539 25 V HA 0.509 4.629 4.120 -0.000 0.000 0.292 25 V C 0.794 176.849 176.094 -0.064 0.000 1.045 25 V CA -0.991 61.341 62.300 0.053 0.000 0.945 25 V CB 0.956 32.778 31.823 -0.002 0.000 0.993 25 V HN 0.470 nan 8.190 nan 0.000 0.464 26 R N 2.753 123.228 120.500 -0.042 0.000 2.458 26 R HA 0.081 4.421 4.340 -0.000 0.000 0.303 26 R C 0.674 176.840 176.300 -0.222 0.000 1.013 26 R CA 0.606 56.633 56.100 -0.123 0.000 1.026 26 R CB -0.435 29.846 30.300 -0.030 0.000 0.948 26 R HN 0.949 nan 8.270 nan 0.000 0.417 27 N N 1.908 120.376 118.700 -0.386 0.000 2.713 27 N HA -0.223 4.517 4.740 -0.000 0.000 0.251 27 N C 0.500 175.608 175.510 -0.670 0.000 1.117 27 N CA 0.935 53.622 53.050 -0.604 0.000 0.770 27 N CB -1.158 36.819 38.487 -0.850 0.000 1.137 27 N HN 0.969 nan 8.380 nan 0.000 0.566 28 G N -0.939 107.630 108.800 -0.385 0.000 2.341 28 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.292 28 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.292 28 G C -0.250 174.531 174.900 -0.199 0.000 1.021 28 G CA 0.428 45.365 45.100 -0.271 0.000 0.905 28 G HN 0.671 nan 8.290 nan 0.000 0.508 29 Y N 0.794 121.049 120.300 -0.075 0.000 2.452 29 Y HA 0.187 4.737 4.550 -0.000 0.000 0.348 29 Y C 1.714 177.584 175.900 -0.048 0.000 0.985 29 Y CA -0.484 57.583 58.100 -0.055 0.000 1.214 29 Y CB 0.826 39.261 38.460 -0.042 0.000 1.136 29 Y HN 0.375 nan 8.280 nan 0.000 0.523 30 D N 0.860 121.334 120.400 0.123 0.000 2.390 30 D HA -0.090 4.550 4.640 -0.000 0.000 0.235 30 D C 0.540 176.865 176.300 0.043 0.000 1.040 30 D CA 0.119 54.146 54.000 0.045 0.000 0.923 30 D CB -0.480 40.330 40.800 0.016 0.000 0.886 30 D HN 0.460 nan 8.370 nan 0.000 0.532 31 T N -1.650 112.939 114.554 0.058 0.000 2.913 31 T HA 0.224 4.574 4.350 -0.000 0.000 0.297 31 T C -0.050 174.668 174.700 0.030 0.000 1.029 31 T CA -0.848 61.261 62.100 0.016 0.000 1.104 31 T CB 1.039 69.886 68.868 -0.036 0.000 0.964 31 T HN -0.150 nan 8.240 nan 0.000 0.532 32 D N 0.582 120.991 120.400 0.016 0.000 2.368 32 D HA 0.446 5.086 4.640 -0.000 0.000 0.240 32 D C 1.603 177.926 176.300 0.039 0.000 1.169 32 D CA 0.980 54.995 54.000 0.025 0.000 0.906 32 D CB -0.175 40.631 40.800 0.011 0.000 1.187 32 D HN 0.974 nan 8.370 nan 0.000 0.435 33 G N 0.267 109.099 108.800 0.053 0.000 2.320 33 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.242 33 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.242 33 G C 0.579 175.558 174.900 0.131 0.000 1.033 33 G CA 0.391 45.542 45.100 0.085 0.000 0.620 33 G HN 0.647 nan 8.290 nan 0.000 0.517 34 T N 5.222 119.843 114.554 0.111 0.000 2.778 34 T HA 0.406 4.756 4.350 -0.000 0.000 0.282 34 T C -1.415 173.384 174.700 0.165 0.000 0.983 34 T CA 0.503 62.683 62.100 0.134 0.000 1.193 34 T CB 1.388 70.333 68.868 0.129 0.000 0.938 34 T HN 0.490 nan 8.240 nan 0.000 0.523 35 P HA 0.337 nan 4.420 nan 0.000 0.275 35 P C -0.127 177.282 177.300 0.181 0.000 1.266 35 P CA -0.573 62.695 63.100 0.280 0.000 0.793 35 P CB 1.001 32.899 31.700 0.329 0.000 1.074 36 I N 0.315 120.986 120.570 0.169 0.000 2.525 36 I HA 0.279 4.449 4.170 -0.000 0.000 0.301 36 I C -0.122 176.064 176.117 0.115 0.000 0.992 36 I CA -0.431 60.940 61.300 0.117 0.000 1.162 36 I CB 1.688 39.692 38.000 0.007 0.000 1.332 36 I HN 0.472 nan 8.210 nan 0.000 0.458 37 Q N 4.990 124.868 119.800 0.130 0.000 2.522 37 Q HA 0.473 4.813 4.340 -0.000 0.000 0.285 37 Q C -1.776 174.365 176.000 0.235 0.000 0.982 37 Q CA -0.860 55.041 55.803 0.163 0.000 0.805 37 Q CB 1.305 30.131 28.738 0.147 0.000 1.457 37 Q HN 0.235 nan 8.270 nan 0.000 0.394 38 L N 1.709 123.097 121.223 0.276 0.000 2.439 38 L HA 0.545 4.885 4.340 -0.000 0.000 0.269 38 L C -0.702 176.417 176.870 0.415 0.000 1.179 38 L CA 0.543 55.580 54.840 0.328 0.000 0.828 38 L CB 0.523 42.749 42.059 0.278 0.000 1.106 38 L HN 0.840 nan 8.230 nan 0.000 0.467 39 W N 5.704 127.082 121.300 0.131 0.000 3.818 39 W HA 0.203 4.863 4.660 -0.000 0.000 0.283 39 W C -2.696 173.880 176.519 0.094 0.000 1.265 39 W CA -1.313 56.089 57.345 0.095 0.000 1.226 39 W CB 1.899 31.406 29.460 0.079 0.000 1.281 39 W HN 0.309 nan 8.180 nan 0.000 0.539 40 P HA -0.075 nan 4.420 nan 0.000 0.259 40 P C 0.704 177.976 177.300 -0.046 0.000 1.163 40 P CA 0.866 63.776 63.100 -0.316 0.000 0.760 40 P CB 0.105 31.493 31.700 -0.521 0.000 0.762 41 c N 3.090 121.715 118.600 0.041 0.000 2.837 41 c HA 0.483 5.053 4.570 -0.000 0.000 0.381 41 c C 1.427 175.574 174.090 0.095 0.000 1.298 41 c CA 1.304 57.694 56.329 0.103 0.000 2.083 41 c CB -0.940 41.616 42.510 0.077 0.000 2.664 41 c HN 0.894 nan 8.230 nan 0.000 0.736 42 G N -0.078 108.786 108.800 0.105 0.000 2.361 42 G HA2 0.424 4.384 3.960 -0.000 0.000 0.299 42 G HA3 0.424 4.384 3.960 -0.000 0.000 0.299 42 G C -0.968 173.974 174.900 0.070 0.000 1.544 42 G CA -0.656 44.495 45.100 0.086 0.000 0.860 42 G HN 0.694 nan 8.290 nan 0.000 0.610 43 T N 1.784 116.367 114.554 0.047 0.000 2.840 43 T HA 0.456 4.806 4.350 -0.000 0.000 0.276 43 T C 0.034 174.743 174.700 0.015 0.000 0.912 43 T CA 0.095 62.213 62.100 0.029 0.000 1.116 43 T CB -0.275 68.605 68.868 0.021 0.000 0.895 43 T HN 0.726 nan 8.240 nan 0.000 0.570 44 Q N 1.439 121.239 119.800 0.000 0.000 2.479 44 Q HA 0.382 4.722 4.340 -0.000 0.000 0.276 44 Q C 0.463 176.411 176.000 -0.086 0.000 0.989 44 Q CA -1.123 54.659 55.803 -0.035 0.000 0.864 44 Q CB 1.687 30.409 28.738 -0.026 0.000 1.444 44 Q HN 0.332 nan 8.270 nan 0.000 0.388 45 R N 1.204 121.632 120.500 -0.120 0.000 2.083 45 R HA -0.201 4.139 4.340 -0.000 0.000 0.237 45 R C 1.358 177.467 176.300 -0.319 0.000 1.137 45 R CA 2.772 58.759 56.100 -0.188 0.000 0.951 45 R CB -0.132 30.072 30.300 -0.160 0.000 0.851 45 R HN 0.805 nan 8.270 nan 0.000 0.434 46 N N 0.282 118.815 118.700 -0.278 0.000 2.258 46 N HA -0.232 4.508 4.740 -0.000 0.000 0.187 46 N C 1.366 176.647 175.510 -0.380 0.000 1.012 46 N CA 1.534 54.379 53.050 -0.342 0.000 0.870 46 N CB -0.425 37.930 38.487 -0.219 0.000 0.977 46 N HN 0.379 nan 8.380 nan 0.000 0.434 47 Q N -0.438 119.229 119.800 -0.222 0.000 2.376 47 Q HA 0.168 4.508 4.340 -0.000 0.000 0.206 47 Q C 0.048 175.947 176.000 -0.170 0.000 0.921 47 Q CA 0.235 56.003 55.803 -0.058 0.000 0.911 47 Q CB 0.281 29.065 28.738 0.076 0.000 1.032 47 Q HN 0.502 nan 8.270 nan 0.000 0.510 48 Q N -0.469 119.146 119.800 -0.308 0.000 2.314 48 Q HA 0.153 4.493 4.340 -0.000 0.000 0.258 48 Q C -1.342 174.355 176.000 -0.505 0.000 0.954 48 Q CA 0.290 55.960 55.803 -0.222 0.000 0.890 48 Q CB 0.704 29.355 28.738 -0.145 0.000 1.210 48 Q HN 0.157 nan 8.270 nan 0.000 0.410 49 W N 0.669 121.983 121.300 0.024 0.000 2.957 49 W HA 0.299 4.959 4.660 -0.000 0.000 0.336 49 W C -0.734 175.739 176.519 -0.076 0.000 1.087 49 W CA -0.576 56.721 57.345 -0.080 0.000 1.235 49 W CB 1.995 31.355 29.460 -0.166 0.000 1.399 49 W HN 0.337 nan 8.180 nan 0.000 0.480 50 T N 3.248 117.829 114.554 0.046 0.000 2.824 50 T HA 0.544 4.894 4.350 -0.000 0.000 0.280 50 T C -0.981 173.507 174.700 -0.353 0.000 0.995 50 T CA -0.435 61.599 62.100 -0.110 0.000 1.009 50 T CB 0.574 69.358 68.868 -0.139 0.000 0.955 50 T HN -0.008 nan 8.240 nan 0.000 0.452 51 F N 2.241 121.778 119.950 -0.689 0.000 2.436 51 F HA 0.588 5.115 4.527 -0.000 0.000 0.340 51 F C -0.199 175.175 175.800 -0.710 0.000 1.113 51 F CA -1.153 56.472 58.000 -0.624 0.000 1.022 51 F CB 0.867 39.362 39.000 -0.843 0.000 1.128 51 F HN 0.488 nan 8.300 nan 0.000 0.466 52 Y N 0.619 120.887 120.300 -0.053 0.000 2.587 52 Y HA 0.260 4.810 4.550 -0.000 0.000 0.337 52 Y C 1.275 177.214 175.900 0.065 0.000 1.065 52 Y CA -0.921 57.177 58.100 -0.003 0.000 1.126 52 Y CB 0.887 39.344 38.460 -0.006 0.000 1.279 52 Y HN 0.512 nan 8.280 nan 0.000 0.489 53 N N 1.291 120.134 118.700 0.239 0.000 2.166 53 N HA -0.195 4.545 4.740 -0.000 0.000 0.186 53 N C 1.032 176.629 175.510 0.146 0.000 1.019 53 N CA 2.012 55.168 53.050 0.176 0.000 0.856 53 N CB -0.268 38.306 38.487 0.145 0.000 0.993 53 N HN 0.849 nan 8.380 nan 0.000 0.426 54 D N -0.293 120.191 120.400 0.139 0.000 2.311 54 D HA -0.156 4.484 4.640 -0.000 0.000 0.212 54 D C 0.287 176.632 176.300 0.076 0.000 0.972 54 D CA 0.817 54.864 54.000 0.078 0.000 0.887 54 D CB -0.280 40.540 40.800 0.034 0.000 0.915 54 D HN 0.257 nan 8.370 nan 0.000 0.497 55 K N -1.317 119.159 120.400 0.127 0.000 3.252 55 K HA -0.101 4.219 4.320 -0.000 0.000 0.263 55 K C -1.092 175.590 176.600 0.137 0.000 1.250 55 K CA 0.866 57.233 56.287 0.134 0.000 0.787 55 K CB -1.999 30.548 32.500 0.078 0.000 1.518 55 K HN 0.521 nan 8.250 nan 0.000 0.534 56 T N -1.379 113.271 114.554 0.160 0.000 2.841 56 T HA 0.766 5.116 4.350 -0.000 0.000 0.285 56 T C -0.062 174.723 174.700 0.142 0.000 0.991 56 T CA -0.936 61.252 62.100 0.146 0.000 0.966 56 T CB 1.279 70.170 68.868 0.038 0.000 0.962 56 T HN 0.102 nan 8.240 nan 0.000 0.438 57 I N 3.591 124.179 120.570 0.029 0.000 2.437 57 I HA 0.711 4.881 4.170 -0.000 0.000 0.298 57 I C 0.378 176.511 176.117 0.026 0.000 0.984 57 I CA -0.690 60.464 61.300 -0.244 0.000 1.214 57 I CB 1.515 39.094 38.000 -0.702 0.000 1.365 57 I HN 0.824 nan 8.210 nan 0.000 0.469 58 R N 2.915 123.536 120.500 0.201 0.000 2.664 58 R HA 0.752 5.092 4.340 -0.000 0.000 0.266 58 R C -1.430 174.982 176.300 0.186 0.000 1.046 58 R CA -0.865 55.432 56.100 0.329 0.000 0.885 58 R CB 1.534 31.934 30.300 0.167 0.000 1.254 58 R HN 0.497 nan 8.270 nan 0.000 0.465 59 S N 1.706 117.353 115.700 -0.088 0.000 2.568 59 S HA 0.505 4.975 4.470 -0.000 0.000 0.293 59 S C 0.612 175.079 174.600 -0.222 0.000 1.089 59 S CA -0.493 57.465 58.200 -0.403 0.000 0.945 59 S CB 1.055 63.580 63.200 -1.125 0.000 1.077 59 S HN 0.897 nan 8.310 nan 0.000 0.485 60 M N 2.042 121.535 119.600 -0.180 0.000 2.871 60 M HA -0.225 4.255 4.480 -0.000 0.000 0.174 60 M C 1.071 177.341 176.300 -0.050 0.000 0.655 60 M CA 1.247 56.484 55.300 -0.105 0.000 0.654 60 M CB -2.531 30.005 32.600 -0.106 0.000 2.369 60 M HN 1.478 nan 8.290 nan 0.000 0.306 61 G N -0.287 108.495 108.800 -0.030 0.000 2.157 61 G HA2 -0.223 3.736 3.960 -0.000 0.000 0.248 61 G HA3 -0.223 3.736 3.960 -0.000 0.000 0.248 61 G C -0.184 174.710 174.900 -0.010 0.000 0.979 61 G CA 0.435 45.533 45.100 -0.004 0.000 0.650 61 G HN 0.334 nan 8.290 nan 0.000 0.529 62 K N 0.665 121.063 120.400 -0.004 0.000 2.404 62 K HA 0.499 4.819 4.320 -0.000 0.000 0.257 62 K C 0.652 177.283 176.600 0.052 0.000 1.026 62 K CA -0.821 55.474 56.287 0.012 0.000 0.951 62 K CB 0.727 33.236 32.500 0.014 0.000 1.203 62 K HN 0.243 nan 8.250 nan 0.000 0.446 63 c N 3.108 121.728 118.600 0.033 0.000 2.275 63 c HA -0.107 4.463 4.570 -0.000 0.000 0.391 63 c C 1.432 175.592 174.090 0.116 0.000 1.503 63 c CA 0.144 56.509 56.329 0.059 0.000 1.502 63 c CB -0.509 42.005 42.510 0.008 0.000 2.529 63 c HN 0.713 nan 8.230 nan 0.000 0.588 64 M N 6.273 125.969 119.600 0.161 0.000 2.497 64 M HA 0.199 4.679 4.480 -0.000 0.000 0.336 64 M C 0.427 176.851 176.300 0.206 0.000 1.378 64 M CA 0.367 55.746 55.300 0.132 0.000 1.375 64 M CB -0.085 32.460 32.600 -0.091 0.000 1.337 64 M HN 0.957 nan 8.290 nan 0.000 0.461 65 T N 2.384 117.033 114.554 0.157 0.000 2.950 65 T HA 0.795 5.145 4.350 -0.000 0.000 0.288 65 T C -0.218 174.554 174.700 0.120 0.000 1.035 65 T CA -0.667 61.529 62.100 0.161 0.000 1.028 65 T CB 1.536 70.422 68.868 0.030 0.000 1.109 65 T HN 0.709 nan 8.240 nan 0.000 0.514 66 A N 2.045 124.915 122.820 0.084 0.000 2.340 66 A HA 0.496 4.816 4.320 -0.000 0.000 0.268 66 A C 0.155 177.653 177.584 -0.144 0.000 1.100 66 A CA -0.692 51.345 52.037 -0.000 0.000 0.803 66 A CB -0.256 18.742 19.000 -0.003 0.000 1.043 66 A HN 0.943 nan 8.150 nan 0.000 0.488 67 N N 0.738 119.252 118.700 -0.309 0.000 2.527 67 N HA 0.484 5.224 4.740 -0.000 0.000 0.236 67 N C 0.095 175.474 175.510 -0.217 0.000 0.999 67 N CA 1.107 53.934 53.050 -0.372 0.000 0.935 67 N CB 0.473 38.425 38.487 -0.893 0.000 1.132 67 N HN 1.322 nan 8.380 nan 0.000 0.511 68 G N 2.176 110.912 108.800 -0.107 0.000 2.778 68 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.686 68 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.686 68 G C -1.360 173.509 174.900 -0.051 0.000 1.309 68 G CA -0.852 44.219 45.100 -0.049 0.000 0.904 68 G HN 0.472 nan 8.290 nan 0.000 0.593 69 L N 2.672 123.870 121.223 -0.042 0.000 2.294 69 L HA 0.754 5.094 4.340 -0.000 0.000 0.283 69 L C 0.249 177.105 176.870 -0.024 0.000 1.015 69 L CA -0.312 54.501 54.840 -0.044 0.000 0.831 69 L CB 0.919 42.940 42.059 -0.064 0.000 1.217 69 L HN 0.922 nan 8.230 nan 0.000 0.420 70 N N 1.041 119.735 118.700 -0.011 0.000 4.937 70 N HA 0.004 4.744 4.740 -0.000 0.000 0.165 70 N C -0.726 174.792 175.510 0.014 0.000 1.017 70 N CA -0.333 52.717 53.050 0.000 0.000 1.167 70 N CB 0.954 39.445 38.487 0.006 0.000 1.558 70 N HN 0.414 nan 8.380 nan 0.000 0.908 71 S N 1.825 117.532 115.700 0.011 0.000 3.452 71 S HA 0.289 4.759 4.470 -0.000 0.000 0.410 71 S C 1.387 176.007 174.600 0.033 0.000 1.076 71 S CA 0.739 58.952 58.200 0.021 0.000 1.538 71 S CB -0.368 62.840 63.200 0.013 0.000 1.006 71 S HN 1.049 nan 8.310 nan 0.000 0.576 72 G N 2.001 110.830 108.800 0.049 0.000 2.485 72 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.181 72 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.181 72 G C 0.029 174.987 174.900 0.096 0.000 0.999 72 G CA -0.299 44.840 45.100 0.065 0.000 0.721 72 G HN 1.096 nan 8.290 nan 0.000 0.486 73 S N 0.933 116.688 115.700 0.091 0.000 2.564 73 S HA 0.599 5.069 4.470 -0.000 0.000 0.278 73 S C 0.293 174.983 174.600 0.151 0.000 1.333 73 S CA -0.221 58.053 58.200 0.123 0.000 1.048 73 S CB 0.784 64.009 63.200 0.042 0.000 0.900 73 S HN 1.130 nan 8.310 nan 0.000 0.505 74 Y N 0.895 121.219 120.300 0.039 0.000 2.344 74 Y HA 0.781 5.331 4.550 -0.000 0.000 0.330 74 Y C -0.334 175.593 175.900 0.046 0.000 1.330 74 Y CA -1.516 56.608 58.100 0.039 0.000 1.479 74 Y CB 0.284 38.765 38.460 0.034 0.000 1.428 74 Y HN 0.499 nan 8.280 nan 0.000 0.544 75 I N 2.898 123.434 120.570 -0.057 0.000 2.750 75 I HA 0.476 4.646 4.170 -0.000 0.000 0.308 75 I C -0.041 176.019 176.117 -0.095 0.000 1.016 75 I CA -0.964 60.248 61.300 -0.146 0.000 1.098 75 I CB 1.939 39.877 38.000 -0.104 0.000 1.279 75 I HN 0.829 nan 8.210 nan 0.000 0.454 76 M N 4.748 124.294 119.600 -0.090 0.000 3.084 76 M HA 0.586 5.066 4.480 -0.000 0.000 0.273 76 M C -2.136 174.194 176.300 0.050 0.000 1.242 76 M CA -0.732 54.583 55.300 0.024 0.000 0.819 76 M CB 1.856 34.475 32.600 0.032 0.000 1.625 76 M HN 0.537 nan 8.290 nan 0.000 0.493 77 I N -0.318 120.307 120.570 0.092 0.000 2.441 77 I HA 0.887 5.057 4.170 -0.000 0.000 0.295 77 I C -0.742 175.410 176.117 0.059 0.000 0.994 77 I CA -0.314 61.045 61.300 0.099 0.000 1.144 77 I CB 2.102 40.184 38.000 0.135 0.000 1.314 77 I HN 0.727 nan 8.210 nan 0.000 0.445 78 T N 2.691 117.271 114.554 0.043 0.000 2.885 78 T HA 0.170 4.520 4.350 -0.000 0.000 0.322 78 T C -1.237 173.467 174.700 0.007 0.000 1.387 78 T CA -0.508 61.603 62.100 0.020 0.000 1.041 78 T CB 1.747 70.619 68.868 0.007 0.000 1.287 78 T HN 0.924 nan 8.240 nan 0.000 0.491 79 D N 0.648 121.046 120.400 -0.004 0.000 2.703 79 D HA -0.072 4.567 4.640 -0.000 0.000 0.225 79 D C 1.302 177.587 176.300 -0.026 0.000 1.119 79 D CA 0.385 54.375 54.000 -0.017 0.000 0.845 79 D CB 0.442 41.230 40.800 -0.020 0.000 1.182 79 D HN 0.525 nan 8.370 nan 0.000 0.493 80 c N 2.397 120.972 118.600 -0.042 0.000 2.436 80 c HA -0.168 4.402 4.570 -0.000 0.000 0.277 80 c C 2.805 176.861 174.090 -0.056 0.000 1.241 80 c CA 0.973 57.267 56.329 -0.059 0.000 1.721 80 c CB -1.398 41.053 42.510 -0.098 0.000 2.043 80 c HN 0.820 nan 8.230 nan 0.000 0.472 81 S N 1.661 117.329 115.700 -0.053 0.000 2.377 81 S HA -0.292 4.178 4.470 -0.000 0.000 0.224 81 S C 1.822 176.397 174.600 -0.041 0.000 1.042 81 S CA 2.535 60.708 58.200 -0.046 0.000 1.086 81 S CB -1.440 61.737 63.200 -0.039 0.000 0.995 81 S HN 0.864 nan 8.310 nan 0.000 0.428 82 T N 1.022 115.555 114.554 -0.035 0.000 2.995 82 T HA 0.307 4.657 4.350 -0.000 0.000 0.269 82 T C 0.818 175.496 174.700 -0.036 0.000 1.091 82 T CA 0.504 62.585 62.100 -0.032 0.000 1.128 82 T CB -0.713 68.140 68.868 -0.026 0.000 0.891 82 T HN 0.551 nan 8.240 nan 0.000 0.492 83 A N 1.671 124.468 122.820 -0.039 0.000 2.565 83 A HA 0.552 4.872 4.320 -0.000 0.000 0.237 83 A C 0.933 178.482 177.584 -0.057 0.000 1.053 83 A CA -0.084 51.927 52.037 -0.044 0.000 0.755 83 A CB -0.672 18.303 19.000 -0.040 0.000 0.980 83 A HN 0.972 nan 8.150 nan 0.000 0.506 84 A N 2.438 125.219 122.820 -0.065 0.000 2.561 84 A HA 0.154 4.474 4.320 -0.000 0.000 0.251 84 A C 1.363 178.891 177.584 -0.094 0.000 1.062 84 A CA 0.313 52.304 52.037 -0.076 0.000 0.761 84 A CB -0.043 18.906 19.000 -0.085 0.000 0.986 84 A HN 0.969 nan 8.150 nan 0.000 0.510 85 E N 1.668 121.819 120.200 -0.083 0.000 2.164 85 E HA -0.257 4.093 4.350 -0.000 0.000 0.206 85 E C 0.744 177.273 176.600 -0.119 0.000 1.032 85 E CA 2.341 58.688 56.400 -0.088 0.000 0.832 85 E CB 0.110 29.768 29.700 -0.071 0.000 0.742 85 E HN 0.825 nan 8.360 nan 0.000 0.460 86 D N -0.936 119.385 120.400 -0.133 0.000 2.216 86 D HA 0.032 4.672 4.640 -0.000 0.000 0.208 86 D C 1.158 177.300 176.300 -0.263 0.000 0.960 86 D CA 1.046 54.940 54.000 -0.178 0.000 0.861 86 D CB -0.213 40.498 40.800 -0.148 0.000 0.985 86 D HN 0.127 nan 8.370 nan 0.000 0.493 87 A N 0.182 122.865 122.820 -0.228 0.000 2.223 87 A HA 0.099 4.419 4.320 -0.000 0.000 0.222 87 A C 1.608 179.020 177.584 -0.287 0.000 1.317 87 A CA 1.101 52.974 52.037 -0.275 0.000 0.985 87 A CB -0.529 18.368 19.000 -0.172 0.000 0.858 87 A HN 0.199 nan 8.150 nan 0.000 0.496 88 T N -2.086 112.274 114.554 -0.324 0.000 2.992 88 T HA 0.129 4.479 4.350 -0.000 0.000 0.255 88 T C 0.358 174.855 174.700 -0.338 0.000 0.938 88 T CA -0.050 61.917 62.100 -0.221 0.000 0.895 88 T CB -0.104 68.702 68.868 -0.104 0.000 1.221 88 T HN 0.254 nan 8.240 nan 0.000 0.512 89 K N 1.281 121.411 120.400 -0.450 0.000 2.185 89 K HA 0.434 4.754 4.320 -0.000 0.000 0.271 89 K C -1.145 175.065 176.600 -0.649 0.000 1.013 89 K CA -0.230 55.847 56.287 -0.351 0.000 0.943 89 K CB 0.655 33.026 32.500 -0.217 0.000 0.998 89 K HN 0.374 nan 8.250 nan 0.000 0.468 90 W N 0.124 121.400 121.300 -0.040 0.000 3.033 90 W HA 0.287 4.947 4.660 -0.000 0.000 0.336 90 W C -0.268 176.255 176.519 0.006 0.000 1.173 90 W CA -0.671 56.648 57.345 -0.043 0.000 1.185 90 W CB 1.766 31.173 29.460 -0.088 0.000 1.425 90 W HN 0.510 nan 8.180 nan 0.000 0.536 91 E N 1.109 121.476 120.200 0.278 0.000 2.210 91 E HA 0.585 4.935 4.350 -0.000 0.000 0.266 91 E C -1.271 175.437 176.600 0.181 0.000 0.883 91 E CA -0.777 55.732 56.400 0.182 0.000 0.761 91 E CB 1.586 31.350 29.700 0.107 0.000 1.156 91 E HN 0.290 nan 8.360 nan 0.000 0.412 92 V N 3.863 123.875 119.914 0.163 0.000 2.276 92 V HA 0.415 4.535 4.120 -0.000 0.000 0.268 92 V C -0.137 176.019 176.094 0.104 0.000 1.032 92 V CA -0.846 61.539 62.300 0.142 0.000 0.810 92 V CB -0.314 31.608 31.823 0.165 0.000 1.060 92 V HN 0.543 nan 8.190 nan 0.000 0.446 93 L N 3.128 124.400 121.223 0.083 0.000 2.475 93 L HA 0.422 4.762 4.340 -0.000 0.000 0.253 93 L C 1.809 178.713 176.870 0.056 0.000 1.198 93 L CA -0.346 54.526 54.840 0.052 0.000 0.814 93 L CB 0.480 42.550 42.059 0.019 0.000 1.134 93 L HN 0.688 nan 8.230 nan 0.000 0.478 94 I N -2.683 117.914 120.570 0.045 0.000 3.083 94 I HA -0.102 4.067 4.170 -0.000 0.000 0.273 94 I C 0.645 176.811 176.117 0.083 0.000 1.297 94 I CA 0.814 62.170 61.300 0.094 0.000 1.452 94 I CB -0.483 37.606 38.000 0.148 0.000 1.078 94 I HN 0.542 nan 8.210 nan 0.000 0.484 95 D N 2.319 122.688 120.400 -0.051 0.000 2.352 95 D HA 0.077 4.717 4.640 -0.000 0.000 0.232 95 D C 1.522 177.866 176.300 0.072 0.000 1.055 95 D CA 0.879 54.810 54.000 -0.115 0.000 0.891 95 D CB -0.245 40.444 40.800 -0.186 0.000 0.897 95 D HN 0.584 nan 8.370 nan 0.000 0.529 96 G N 1.527 110.400 108.800 0.122 0.000 2.333 96 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.296 96 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.296 96 G C 0.059 175.060 174.900 0.170 0.000 1.059 96 G CA 0.552 45.747 45.100 0.159 0.000 1.050 96 G HN 0.614 nan 8.290 nan 0.000 0.508 97 S N -1.058 114.738 115.700 0.161 0.000 2.536 97 S HA 0.744 5.214 4.470 -0.000 0.000 0.271 97 S C -0.517 174.175 174.600 0.153 0.000 1.134 97 S CA -1.021 57.288 58.200 0.183 0.000 0.897 97 S CB 1.896 65.155 63.200 0.099 0.000 1.094 97 S HN 0.850 nan 8.310 nan 0.000 0.473 98 I N 3.523 124.176 120.570 0.138 0.000 2.442 98 I HA 0.414 4.584 4.170 -0.000 0.000 0.279 98 I C -0.234 175.986 176.117 0.172 0.000 1.081 98 I CA -0.492 60.854 61.300 0.078 0.000 1.197 98 I CB 0.557 38.451 38.000 -0.177 0.000 1.394 98 I HN 0.661 nan 8.210 nan 0.000 0.488 99 I N 4.953 125.637 120.570 0.190 0.000 2.396 99 I HA 0.206 4.376 4.170 -0.000 0.000 0.292 99 I C 0.358 176.594 176.117 0.199 0.000 0.999 99 I CA -0.209 61.197 61.300 0.178 0.000 1.310 99 I CB 0.871 38.916 38.000 0.075 0.000 1.404 99 I HN 0.579 nan 8.210 nan 0.000 0.496 100 N N 9.421 128.182 118.700 0.101 0.000 2.402 100 N HA 0.169 4.909 4.740 -0.000 0.000 0.252 100 N C -1.937 173.466 175.510 -0.178 0.000 1.118 100 N CA -1.444 51.461 53.050 -0.242 0.000 0.945 100 N CB 1.120 39.309 38.487 -0.497 0.000 1.147 100 N HN 0.425 nan 8.380 nan 0.000 0.495 101 P HA -0.278 nan 4.420 nan 0.000 0.211 101 P C 1.443 178.675 177.300 -0.113 0.000 0.906 101 P CA 1.244 64.280 63.100 -0.108 0.000 1.017 101 P CB -0.271 31.363 31.700 -0.110 0.000 0.717 102 S N -0.608 115.009 115.700 -0.139 0.000 2.412 102 S HA -0.271 4.199 4.470 -0.000 0.000 0.246 102 S C 2.182 176.721 174.600 -0.101 0.000 1.073 102 S CA 3.323 61.453 58.200 -0.117 0.000 1.186 102 S CB -1.304 61.813 63.200 -0.140 0.000 1.084 102 S HN 0.497 nan 8.310 nan 0.000 0.434 103 S N -0.237 115.390 115.700 -0.123 0.000 2.336 103 S HA 0.272 4.742 4.470 -0.000 0.000 0.214 103 S C 1.902 176.463 174.600 -0.064 0.000 1.032 103 S CA 1.490 59.636 58.200 -0.091 0.000 1.001 103 S CB -1.161 61.978 63.200 -0.102 0.000 0.953 103 S HN 1.629 nan 8.310 nan 0.000 0.430 104 G N 0.053 108.816 108.800 -0.061 0.000 2.260 104 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.179 104 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.179 104 G C -0.171 174.717 174.900 -0.020 0.000 1.002 104 G CA -0.076 45.002 45.100 -0.037 0.000 0.677 104 G HN 0.444 nan 8.290 nan 0.000 0.486 105 L N 1.082 122.298 121.223 -0.012 0.000 2.475 105 L HA 0.715 5.055 4.340 -0.000 0.000 0.253 105 L C 0.990 177.900 176.870 0.067 0.000 1.198 105 L CA -0.429 54.423 54.840 0.020 0.000 0.814 105 L CB 1.285 43.361 42.059 0.028 0.000 1.134 105 L HN 0.686 nan 8.230 nan 0.000 0.478 106 V N -0.903 119.060 119.914 0.082 0.000 2.876 106 V HA 0.502 4.622 4.120 -0.000 0.000 0.312 106 V C -0.115 176.053 176.094 0.122 0.000 1.085 106 V CA -1.068 61.304 62.300 0.119 0.000 0.945 106 V CB 1.738 33.603 31.823 0.071 0.000 1.017 106 V HN 0.765 nan 8.190 nan 0.000 0.428 107 M N 3.642 123.282 119.600 0.067 0.000 2.574 107 M HA 0.193 4.673 4.480 -0.000 0.000 0.349 107 M C -0.223 176.216 176.300 0.232 0.000 1.735 107 M CA 0.940 56.207 55.300 -0.055 0.000 1.178 107 M CB -0.405 31.869 32.600 -0.543 0.000 2.070 107 M HN 1.007 nan 8.290 nan 0.000 0.460 108 T N 4.323 119.001 114.554 0.206 0.000 2.888 108 T HA 0.695 5.045 4.350 -0.000 0.000 0.284 108 T C -0.479 174.389 174.700 0.279 0.000 1.017 108 T CA -0.742 61.509 62.100 0.252 0.000 1.022 108 T CB 1.716 70.667 68.868 0.138 0.000 1.013 108 T HN 0.673 nan 8.240 nan 0.000 0.465 109 A N 3.705 126.676 122.820 0.253 0.000 2.802 109 A HA 0.601 4.921 4.320 -0.000 0.000 0.344 109 A C -1.820 175.825 177.584 0.102 0.000 1.215 109 A CA -1.546 50.618 52.037 0.211 0.000 0.821 109 A CB 0.168 19.298 19.000 0.215 0.000 1.099 109 A HN 0.496 nan 8.150 nan 0.000 0.479 110 P HA -0.194 nan 4.420 nan 0.000 0.219 110 P C 0.773 178.098 177.300 0.042 0.000 1.161 110 P CA 2.186 65.322 63.100 0.059 0.000 0.909 110 P CB 0.282 32.019 31.700 0.061 0.000 0.793 111 S N -1.890 113.840 115.700 0.050 0.000 2.557 111 S HA 0.575 5.044 4.470 -0.000 0.000 0.291 111 S C 0.374 174.998 174.600 0.040 0.000 1.116 111 S CA -0.474 57.746 58.200 0.034 0.000 0.992 111 S CB 1.288 64.509 63.200 0.035 0.000 1.028 111 S HN 0.113 nan 8.310 nan 0.000 0.484 112 G N 2.550 111.359 108.800 0.014 0.000 3.401 112 G HA2 0.541 4.500 3.960 -0.000 0.000 0.251 112 G HA3 0.541 4.500 3.960 -0.000 0.000 0.251 112 G C 0.210 175.124 174.900 0.023 0.000 0.960 112 G CA 0.019 45.126 45.100 0.011 0.000 1.900 112 G HN 1.090 nan 8.290 nan 0.000 0.645 113 A N 0.460 123.309 122.820 0.048 0.000 2.340 113 A HA 0.776 5.096 4.320 -0.000 0.000 0.331 113 A C 0.495 178.126 177.584 0.080 0.000 1.140 113 A CA -0.487 51.578 52.037 0.047 0.000 0.801 113 A CB 1.317 20.344 19.000 0.046 0.000 1.234 113 A HN 0.533 nan 8.150 nan 0.000 0.469 114 S N 0.663 116.396 115.700 0.056 0.000 2.552 114 S HA 0.245 4.715 4.470 -0.000 0.000 0.289 114 S C 0.979 175.723 174.600 0.240 0.000 1.304 114 S CA 0.663 58.920 58.200 0.095 0.000 1.063 114 S CB -0.204 62.947 63.200 -0.081 0.000 0.848 114 S HN 1.016 nan 8.310 nan 0.000 0.499 115 R N 1.638 122.387 120.500 0.416 0.000 3.774 115 R HA -0.130 4.210 4.340 -0.000 0.000 0.320 115 R C -0.870 175.549 176.300 0.197 0.000 1.175 115 R CA 1.005 57.311 56.100 0.343 0.000 0.849 115 R CB -2.273 28.218 30.300 0.317 0.000 1.365 115 R HN 0.707 nan 8.270 nan 0.000 0.502 116 T N 0.611 115.278 114.554 0.189 0.000 2.733 116 T HA 0.156 4.506 4.350 -0.000 0.000 0.294 116 T C 0.090 174.878 174.700 0.147 0.000 0.956 116 T CA 0.155 62.340 62.100 0.141 0.000 0.987 116 T CB 1.511 70.457 68.868 0.129 0.000 0.920 116 T HN 0.190 nan 8.240 nan 0.000 0.470 117 T N 5.010 119.632 114.554 0.114 0.000 2.919 117 T HA 0.319 4.669 4.350 -0.000 0.000 0.302 117 T C 0.358 175.139 174.700 0.134 0.000 1.031 117 T CA -0.750 61.420 62.100 0.117 0.000 1.127 117 T CB -0.001 68.914 68.868 0.077 0.000 0.952 117 T HN 0.182 nan 8.240 nan 0.000 0.540 118 L N 4.314 125.617 121.223 0.134 0.000 2.469 118 L HA 0.728 5.068 4.340 -0.000 0.000 0.253 118 L C -0.130 176.820 176.870 0.133 0.000 1.143 118 L CA -0.387 54.525 54.840 0.119 0.000 0.804 118 L CB 0.813 42.880 42.059 0.013 0.000 1.214 118 L HN 0.795 nan 8.230 nan 0.000 0.476 119 L N -0.699 120.590 121.223 0.110 0.000 2.703 119 L HA 0.400 4.740 4.340 -0.000 0.000 0.257 119 L C -1.062 175.867 176.870 0.099 0.000 0.923 119 L CA -0.589 54.325 54.840 0.124 0.000 0.936 119 L CB 0.994 43.146 42.059 0.156 0.000 1.482 119 L HN 0.068 nan 8.230 nan 0.000 0.432 120 L N 2.364 123.646 121.223 0.099 0.000 2.485 120 L HA 0.488 4.828 4.340 -0.000 0.000 0.275 120 L C 0.319 177.236 176.870 0.078 0.000 1.207 120 L CA 0.856 55.758 54.840 0.103 0.000 0.855 120 L CB 0.589 42.716 42.059 0.113 0.000 1.114 120 L HN 0.824 nan 8.230 nan 0.000 0.485 121 E N 1.568 121.808 120.200 0.067 0.000 2.456 121 E HA 0.209 4.559 4.350 -0.000 0.000 0.278 121 E C -1.024 175.590 176.600 0.025 0.000 1.034 121 E CA -0.950 55.478 56.400 0.046 0.000 0.846 121 E CB 1.120 30.851 29.700 0.051 0.000 1.460 121 E HN 0.341 nan 8.360 nan 0.000 0.463 122 N N 1.614 120.321 118.700 0.011 0.000 2.416 122 N HA -0.019 4.721 4.740 -0.000 0.000 0.271 122 N C -0.289 175.205 175.510 -0.026 0.000 1.245 122 N CA 0.138 53.184 53.050 -0.007 0.000 0.940 122 N CB -0.196 38.287 38.487 -0.007 0.000 1.175 122 N HN 0.320 nan 8.380 nan 0.000 0.483 123 N N 2.987 121.656 118.700 -0.051 0.000 2.374 123 N HA -0.071 4.669 4.740 -0.000 0.000 0.269 123 N C 0.327 175.747 175.510 -0.150 0.000 1.310 123 N CA 0.348 53.326 53.050 -0.120 0.000 0.877 123 N CB 0.188 38.574 38.487 -0.168 0.000 1.096 123 N HN 0.604 nan 8.380 nan 0.000 0.484 124 I N -1.619 118.869 120.570 -0.138 0.000 4.225 124 I HA 0.351 4.521 4.170 -0.000 0.000 0.327 124 I C -0.772 175.359 176.117 0.024 0.000 1.422 124 I CA -0.844 60.426 61.300 -0.050 0.000 1.150 124 I CB -0.679 37.309 38.000 -0.020 0.000 1.192 124 I HN 0.514 nan 8.210 nan 0.000 0.440 125 H N 1.405 120.449 119.070 -0.043 0.000 3.006 125 H HA 0.077 4.633 4.556 -0.000 0.000 0.340 125 H C -0.143 175.148 175.328 -0.063 0.000 1.118 125 H CA 0.656 56.671 56.048 -0.055 0.000 1.110 125 H CB -1.086 28.627 29.762 -0.083 0.000 1.608 125 H HN 0.730 nan 8.280 nan 0.000 0.395 126 A N 1.063 123.892 122.820 0.014 0.000 2.469 126 A HA 0.856 5.176 4.320 -0.000 0.000 0.299 126 A C 1.165 178.722 177.584 -0.044 0.000 1.098 126 A CA -0.248 51.779 52.037 -0.016 0.000 0.737 126 A CB 1.176 20.169 19.000 -0.013 0.000 1.312 126 A HN 0.740 nan 8.150 nan 0.000 0.414 127 A N 0.601 123.380 122.820 -0.068 0.000 1.986 127 A HA -0.100 4.220 4.320 -0.000 0.000 0.220 127 A C 2.213 179.705 177.584 -0.152 0.000 1.171 127 A CA 2.755 54.734 52.037 -0.095 0.000 0.640 127 A CB -1.127 17.820 19.000 -0.089 0.000 0.811 127 A HN 1.608 nan 8.150 nan 0.000 0.451 128 S N 0.040 115.674 115.700 -0.111 0.000 2.382 128 S HA -0.208 4.262 4.470 -0.000 0.000 0.228 128 S C 1.377 175.908 174.600 -0.115 0.000 1.027 128 S CA 1.303 59.435 58.200 -0.113 0.000 0.991 128 S CB -0.453 62.733 63.200 -0.023 0.000 0.823 128 S HN 0.748 nan 8.310 nan 0.000 0.469 129 Q N 1.522 121.297 119.800 -0.042 0.000 2.244 129 Q HA 0.347 4.687 4.340 -0.000 0.000 0.239 129 Q C 0.144 176.154 176.000 0.016 0.000 0.890 129 Q CA -0.226 55.620 55.803 0.071 0.000 0.964 129 Q CB 0.365 29.138 28.738 0.058 0.000 1.076 129 Q HN 0.559 nan 8.270 nan 0.000 0.447 130 G N 0.495 109.142 108.800 -0.254 0.000 2.487 130 G HA2 0.472 4.432 3.960 -0.000 0.000 0.314 130 G HA3 0.472 4.432 3.960 -0.000 0.000 0.314 130 G C -1.670 172.942 174.900 -0.480 0.000 1.267 130 G CA -0.377 44.605 45.100 -0.196 0.000 0.937 130 G HN 0.154 nan 8.290 nan 0.000 0.481 131 W N 0.650 121.979 121.300 0.049 0.000 3.022 131 W HA 0.587 5.247 4.660 -0.000 0.000 0.335 131 W C -0.321 176.232 176.519 0.056 0.000 1.133 131 W CA -0.725 56.645 57.345 0.042 0.000 1.219 131 W CB 2.632 32.091 29.460 -0.002 0.000 1.409 131 W HN 0.404 nan 8.180 nan 0.000 0.507 132 T N 2.220 116.944 114.554 0.282 0.000 2.906 132 T HA 0.266 4.616 4.350 -0.000 0.000 0.302 132 T C -1.069 173.736 174.700 0.176 0.000 1.002 132 T CA -0.532 61.679 62.100 0.184 0.000 0.988 132 T CB 1.137 70.078 68.868 0.122 0.000 0.972 132 T HN 0.332 nan 8.240 nan 0.000 0.447 133 V N 4.861 124.860 119.914 0.143 0.000 2.470 133 V HA 0.734 4.854 4.120 -0.000 0.000 0.276 133 V C -0.194 175.938 176.094 0.063 0.000 1.040 133 V CA 0.512 62.886 62.300 0.123 0.000 1.008 133 V CB 0.305 32.148 31.823 0.033 0.000 0.990 133 V HN 1.035 nan 8.190 nan 0.000 0.477 134 S N 3.317 119.076 115.700 0.099 0.000 2.580 134 S HA 0.347 4.817 4.470 -0.000 0.000 0.281 134 S C -0.006 174.647 174.600 0.088 0.000 1.129 134 S CA -0.254 57.983 58.200 0.061 0.000 0.862 134 S CB 1.058 64.277 63.200 0.031 0.000 1.090 134 S HN 0.693 nan 8.310 nan 0.000 0.451 135 N N 0.915 119.655 118.700 0.067 0.000 2.409 135 N HA 0.055 4.795 4.740 -0.000 0.000 0.179 135 N C -0.259 175.279 175.510 0.046 0.000 1.032 135 N CA 0.832 53.924 53.050 0.071 0.000 0.898 135 N CB 0.085 38.606 38.487 0.057 0.000 0.971 135 N HN 0.675 nan 8.380 nan 0.000 0.441 136 D N 0.314 120.729 120.400 0.025 0.000 2.522 136 D HA 0.013 4.652 4.640 -0.000 0.000 0.218 136 D C 0.926 177.225 176.300 -0.002 0.000 1.149 136 D CA -0.354 53.649 54.000 0.005 0.000 0.981 136 D CB 0.488 41.281 40.800 -0.012 0.000 1.041 136 D HN 0.028 nan 8.370 nan 0.000 0.518 137 V N 0.789 120.707 119.914 0.007 0.000 3.488 137 V HA 0.065 4.185 4.120 -0.000 0.000 0.273 137 V C 0.525 176.578 176.094 -0.068 0.000 1.209 137 V CA 0.425 62.722 62.300 -0.006 0.000 1.179 137 V CB -0.714 31.124 31.823 0.025 0.000 0.842 137 V HN 0.310 nan 8.190 nan 0.000 0.515 138 Q N 2.407 122.164 119.800 -0.072 0.000 2.331 138 Q HA 0.450 4.789 4.340 -0.000 0.000 0.257 138 Q C -2.296 173.624 176.000 -0.134 0.000 0.957 138 Q CA -1.877 53.861 55.803 -0.109 0.000 0.923 138 Q CB 1.851 30.547 28.738 -0.069 0.000 1.212 138 Q HN 0.404 nan 8.270 nan 0.000 0.443 139 P HA 0.151 nan 4.420 nan 0.000 0.272 139 P C -0.263 176.971 177.300 -0.111 0.000 1.254 139 P CA -0.127 62.852 63.100 -0.202 0.000 0.795 139 P CB 0.606 32.087 31.700 -0.365 0.000 1.022 140 I N -2.346 118.180 120.570 -0.073 0.000 2.441 140 I HA 0.665 4.835 4.170 -0.000 0.000 0.295 140 I C 0.055 176.168 176.117 -0.007 0.000 0.994 140 I CA -1.435 59.840 61.300 -0.042 0.000 1.144 140 I CB 1.741 39.712 38.000 -0.048 0.000 1.314 140 I HN 0.198 nan 8.210 nan 0.000 0.445 141 A N 3.923 126.745 122.820 0.004 0.000 2.354 141 A HA 0.799 5.119 4.320 -0.000 0.000 0.269 141 A C 0.097 177.706 177.584 0.042 0.000 1.109 141 A CA -0.007 52.049 52.037 0.032 0.000 0.800 141 A CB 0.644 19.653 19.000 0.016 0.000 1.045 141 A HN 0.824 nan 8.150 nan 0.000 0.489 142 T N 0.761 115.367 114.554 0.087 0.000 2.893 142 T HA 0.472 4.822 4.350 -0.000 0.000 0.337 142 T C -1.403 173.414 174.700 0.195 0.000 1.587 142 T CA -0.528 61.634 62.100 0.102 0.000 1.066 142 T CB 0.615 69.523 68.868 0.068 0.000 1.414 142 T HN 0.691 nan 8.240 nan 0.000 0.488 143 L N 2.300 123.633 121.223 0.183 0.000 2.307 143 L HA 0.675 5.015 4.340 -0.000 0.000 0.284 143 L C -0.088 176.949 176.870 0.278 0.000 1.023 143 L CA -1.102 53.905 54.840 0.279 0.000 0.810 143 L CB 0.876 43.033 42.059 0.163 0.000 1.231 143 L HN 0.440 nan 8.230 nan 0.000 0.423 144 I N 4.047 124.837 120.570 0.367 0.000 2.260 144 I HA 0.121 4.291 4.170 -0.000 0.000 0.297 144 I C 0.087 176.393 176.117 0.314 0.000 1.143 144 I CA -0.205 61.244 61.300 0.248 0.000 1.271 144 I CB 0.542 38.552 38.000 0.018 0.000 1.461 144 I HN 0.327 nan 8.210 nan 0.000 0.530 145 V N 6.922 126.975 119.914 0.233 0.000 2.387 145 V HA 0.379 4.499 4.120 -0.000 0.000 0.260 145 V C 1.154 177.310 176.094 0.103 0.000 1.054 145 V CA -0.070 62.325 62.300 0.158 0.000 0.967 145 V CB 0.429 32.306 31.823 0.091 0.000 1.036 145 V HN 0.892 nan 8.190 nan 0.000 0.481 146 G N 3.010 111.817 108.800 0.012 0.000 3.434 146 G HA2 0.188 4.148 3.960 -0.000 0.000 0.192 146 G HA3 0.188 4.148 3.960 -0.000 0.000 0.192 146 G C -0.320 174.415 174.900 -0.275 0.000 1.704 146 G CA -0.361 44.483 45.100 -0.427 0.000 0.936 146 G HN 0.435 nan 8.290 nan 0.000 0.623 147 Y N 2.744 122.747 120.300 -0.494 0.000 2.683 147 Y HA -0.004 4.546 4.550 -0.000 0.000 0.340 147 Y C 1.605 177.413 175.900 -0.154 0.000 1.245 147 Y CA 0.249 58.175 58.100 -0.291 0.000 1.485 147 Y CB -0.069 38.239 38.460 -0.252 0.000 1.328 147 Y HN 0.709 nan 8.280 nan 0.000 0.603 148 N N 2.737 121.145 118.700 -0.487 0.000 2.698 148 N HA -0.335 4.405 4.740 -0.000 0.000 0.258 148 N C -0.076 175.342 175.510 -0.154 0.000 0.978 148 N CA 0.853 53.694 53.050 -0.347 0.000 0.777 148 N CB -1.277 37.016 38.487 -0.323 0.000 0.907 148 N HN 0.809 nan 8.380 nan 0.000 0.543 149 E N -2.293 117.835 120.200 -0.120 0.000 2.735 149 E HA -0.209 4.141 4.350 -0.000 0.000 0.261 149 E C -0.048 176.544 176.600 -0.014 0.000 1.137 149 E CA 1.429 57.795 56.400 -0.055 0.000 0.754 149 E CB -0.673 28.996 29.700 -0.051 0.000 1.352 149 E HN 0.751 nan 8.360 nan 0.000 0.430 150 M N -0.526 119.073 119.600 -0.002 0.000 2.314 150 M HA 0.280 4.759 4.480 -0.000 0.000 0.342 150 M C -0.311 176.050 176.300 0.100 0.000 1.171 150 M CA -0.422 54.910 55.300 0.053 0.000 1.098 150 M CB 0.989 33.633 32.600 0.073 0.000 1.559 150 M HN 0.084 nan 8.290 nan 0.000 0.459 151 c N 3.216 121.894 118.600 0.131 0.000 2.365 151 c HA 0.458 5.028 4.570 -0.000 0.000 0.351 151 c C -0.107 174.137 174.090 0.256 0.000 1.240 151 c CA -1.021 55.422 56.329 0.190 0.000 2.062 151 c CB 0.674 43.275 42.510 0.153 0.000 2.387 151 c HN 0.693 nan 8.230 nan 0.000 0.537 152 L N 3.587 125.034 121.223 0.374 0.000 2.410 152 L HA 0.226 4.566 4.340 -0.000 0.000 0.273 152 L C 0.090 177.244 176.870 0.473 0.000 1.152 152 L CA 1.183 56.276 54.840 0.422 0.000 0.855 152 L CB 0.030 42.279 42.059 0.317 0.000 1.129 152 L HN 0.665 nan 8.230 nan 0.000 0.463 153 Q N 3.131 123.058 119.800 0.212 0.000 2.345 153 Q HA 0.721 5.061 4.340 -0.000 0.000 0.268 153 Q C -1.135 174.802 176.000 -0.104 0.000 1.054 153 Q CA -0.917 54.865 55.803 -0.035 0.000 0.835 153 Q CB 2.046 30.663 28.738 -0.202 0.000 1.339 153 Q HN 0.821 nan 8.270 nan 0.000 0.447 154 A N 3.390 126.042 122.820 -0.279 0.000 2.258 154 A HA 0.391 4.711 4.320 -0.000 0.000 0.316 154 A C -0.073 177.332 177.584 -0.299 0.000 1.279 154 A CA -0.606 51.283 52.037 -0.246 0.000 0.876 154 A CB 0.364 19.103 19.000 -0.436 0.000 1.170 154 A HN 0.790 nan 8.150 nan 0.000 0.520 155 N N 1.991 120.500 118.700 -0.317 0.000 2.226 155 N HA 0.186 4.926 4.740 -0.000 0.000 0.250 155 N C 0.945 176.375 175.510 -0.133 0.000 1.276 155 N CA 0.442 53.330 53.050 -0.270 0.000 0.924 155 N CB -0.313 37.970 38.487 -0.340 0.000 1.162 155 N HN 0.651 nan 8.380 nan 0.000 0.416 156 G N -0.359 108.398 108.800 -0.070 0.000 2.511 156 G HA2 0.155 4.115 3.960 -0.000 0.000 0.316 156 G HA3 0.155 4.115 3.960 -0.000 0.000 0.316 156 G C -0.414 174.473 174.900 -0.022 0.000 1.210 156 G CA -0.351 44.729 45.100 -0.034 0.000 0.969 156 G HN 0.311 nan 8.290 nan 0.000 0.492 157 E N -0.176 120.016 120.200 -0.013 0.000 2.414 157 E HA -0.050 4.300 4.350 -0.000 0.000 0.263 157 E C 0.574 177.179 176.600 0.007 0.000 1.000 157 E CA 0.437 56.834 56.400 -0.005 0.000 0.914 157 E CB 0.009 29.706 29.700 -0.006 0.000 0.948 157 E HN 0.666 nan 8.360 nan 0.000 0.444 158 N N 2.024 120.731 118.700 0.012 0.000 2.900 158 N HA -0.255 4.485 4.740 -0.000 0.000 0.240 158 N C -0.150 175.380 175.510 0.032 0.000 0.953 158 N CA 0.725 53.787 53.050 0.020 0.000 0.950 158 N CB -0.889 37.608 38.487 0.017 0.000 1.102 158 N HN 0.566 nan 8.380 nan 0.000 0.593 159 N N 0.193 118.912 118.700 0.032 0.000 2.364 159 N HA 0.145 4.885 4.740 -0.000 0.000 0.264 159 N C 0.335 175.881 175.510 0.059 0.000 1.263 159 N CA -0.599 52.484 53.050 0.055 0.000 0.959 159 N CB 0.600 39.115 38.487 0.047 0.000 1.204 159 N HN 0.126 nan 8.380 nan 0.000 0.550 160 N N -0.405 118.365 118.700 0.116 0.000 2.271 160 N HA 0.211 4.951 4.740 -0.000 0.000 0.276 160 N C -1.279 174.240 175.510 0.016 0.000 1.292 160 N CA 0.279 53.413 53.050 0.139 0.000 0.934 160 N CB 0.220 38.906 38.487 0.332 0.000 1.037 160 N HN 0.271 nan 8.380 nan 0.000 0.483 161 V N -1.841 118.104 119.914 0.051 0.000 2.812 161 V HA 0.425 4.544 4.120 -0.000 0.000 0.280 161 V C -1.359 174.791 176.094 0.094 0.000 1.324 161 V CA -0.965 61.282 62.300 -0.087 0.000 0.933 161 V CB -0.289 31.534 31.823 -0.001 0.000 1.091 161 V HN 0.791 nan 8.190 nan 0.000 0.455 162 W N 3.515 124.886 121.300 0.119 0.000 3.021 162 W HA 0.970 5.630 4.660 -0.000 0.000 0.337 162 W C -0.684 175.927 176.519 0.152 0.000 1.171 162 W CA -1.773 55.643 57.345 0.119 0.000 1.060 162 W CB 1.226 30.736 29.460 0.082 0.000 1.472 162 W HN 0.439 nan 8.180 nan 0.000 0.594 163 M N 2.843 122.732 119.600 0.481 0.000 2.143 163 M HA 0.277 4.757 4.480 -0.000 0.000 0.348 163 M C -0.474 176.048 176.300 0.371 0.000 1.375 163 M CA -0.201 55.305 55.300 0.343 0.000 1.124 163 M CB 0.152 32.906 32.600 0.256 0.000 1.669 163 M HN 0.331 nan 8.290 nan 0.000 0.469 164 E N 1.827 122.187 120.200 0.268 0.000 2.263 164 E HA 0.255 4.605 4.350 -0.000 0.000 0.264 164 E C -1.152 175.531 176.600 0.139 0.000 0.923 164 E CA -0.702 55.836 56.400 0.230 0.000 0.802 164 E CB 1.249 31.066 29.700 0.194 0.000 1.228 164 E HN 0.498 nan 8.360 nan 0.000 0.417 165 D N 0.635 121.100 120.400 0.108 0.000 2.570 165 D HA -0.052 4.588 4.640 -0.000 0.000 0.243 165 D C -0.255 176.080 176.300 0.057 0.000 1.171 165 D CA 0.612 54.653 54.000 0.068 0.000 0.879 165 D CB 0.078 40.908 40.800 0.051 0.000 1.143 165 D HN 0.242 nan 8.370 nan 0.000 0.511 166 c N 3.438 122.069 118.600 0.052 0.000 2.465 166 c HA 0.023 4.593 4.570 -0.000 0.000 0.402 166 c C 0.526 174.633 174.090 0.028 0.000 1.448 166 c CA 0.280 56.637 56.329 0.046 0.000 1.589 166 c CB -0.518 42.018 42.510 0.042 0.000 2.535 166 c HN 0.538 nan 8.230 nan 0.000 0.600 167 D N 1.546 121.958 120.400 0.020 0.000 2.375 167 D HA 0.203 4.843 4.640 -0.000 0.000 0.241 167 D C 0.383 176.680 176.300 -0.004 0.000 1.361 167 D CA -0.505 53.498 54.000 0.005 0.000 0.995 167 D CB 1.286 42.086 40.800 -0.000 0.000 1.312 167 D HN 0.335 nan 8.370 nan 0.000 0.576 168 V N 2.291 122.204 119.914 -0.001 0.000 3.559 168 V HA 0.074 4.194 4.120 -0.000 0.000 0.272 168 V C 1.400 177.484 176.094 -0.016 0.000 1.235 168 V CA 1.491 63.788 62.300 -0.005 0.000 1.192 168 V CB -1.320 30.503 31.823 0.001 0.000 0.930 168 V HN 0.650 nan 8.190 nan 0.000 0.492 169 T N -4.379 110.161 114.554 -0.023 0.000 3.028 169 T HA 0.133 4.483 4.350 -0.000 0.000 0.250 169 T C 1.082 175.756 174.700 -0.044 0.000 0.979 169 T CA 0.747 62.830 62.100 -0.028 0.000 1.004 169 T CB 0.002 68.857 68.868 -0.021 0.000 1.120 169 T HN 0.418 nan 8.240 nan 0.000 0.482 170 S N 2.457 118.128 115.700 -0.049 0.000 2.515 170 S HA 0.198 4.668 4.470 -0.000 0.000 0.285 170 S C 1.656 176.188 174.600 -0.113 0.000 1.265 170 S CA -0.034 58.123 58.200 -0.072 0.000 1.079 170 S CB 0.614 63.774 63.200 -0.067 0.000 0.877 170 S HN 0.601 nan 8.310 nan 0.000 0.493 171 V N 4.046 123.887 119.914 -0.121 0.000 2.720 171 V HA -0.140 3.980 4.120 -0.000 0.000 0.256 171 V C 1.993 177.929 176.094 -0.263 0.000 1.082 171 V CA 1.560 63.764 62.300 -0.160 0.000 1.101 171 V CB -1.168 30.578 31.823 -0.127 0.000 0.693 171 V HN 0.892 nan 8.190 nan 0.000 0.479 172 Q N 0.152 119.798 119.800 -0.258 0.000 2.364 172 Q HA -0.118 4.222 4.340 -0.000 0.000 0.209 172 Q C 2.228 177.911 176.000 -0.529 0.000 0.977 172 Q CA 1.657 57.243 55.803 -0.362 0.000 0.885 172 Q CB -0.146 28.439 28.738 -0.254 0.000 0.941 172 Q HN 0.768 nan 8.270 nan 0.000 0.464 173 Q N -0.390 119.171 119.800 -0.398 0.000 2.352 173 Q HA 0.059 4.399 4.340 -0.000 0.000 0.212 173 Q C -0.130 175.595 176.000 -0.458 0.000 0.888 173 Q CA 0.076 55.657 55.803 -0.371 0.000 0.934 173 Q CB 0.637 29.306 28.738 -0.115 0.000 1.093 173 Q HN 0.422 nan 8.270 nan 0.000 0.523 174 Q N 0.738 120.286 119.800 -0.419 0.000 2.348 174 Q HA 0.062 4.402 4.340 -0.000 0.000 0.251 174 Q C -1.192 174.617 176.000 -0.319 0.000 1.113 174 Q CA 0.107 55.757 55.803 -0.256 0.000 0.902 174 Q CB 0.100 28.742 28.738 -0.159 0.000 1.333 174 Q HN 0.163 nan 8.270 nan 0.000 0.457 175 W N 1.264 122.565 121.300 0.002 0.000 2.417 175 W HA 0.506 5.166 4.660 -0.000 0.000 0.317 175 W C -0.057 176.485 176.519 0.037 0.000 1.121 175 W CA -0.765 56.587 57.345 0.012 0.000 1.208 175 W CB 1.217 30.679 29.460 0.004 0.000 1.253 175 W HN 0.484 nan 8.180 nan 0.000 0.533 176 A N 4.665 127.691 122.820 0.343 0.000 2.273 176 A HA 0.671 4.991 4.320 -0.000 0.000 0.315 176 A C -0.999 176.782 177.584 0.327 0.000 1.256 176 A CA -0.744 51.458 52.037 0.274 0.000 0.851 176 A CB 0.250 19.422 19.000 0.287 0.000 1.172 176 A HN 0.713 nan 8.150 nan 0.000 0.508 177 L N 3.296 124.651 121.223 0.220 0.000 2.268 177 L HA 0.349 4.688 4.340 -0.000 0.000 0.289 177 L C -0.560 176.433 176.870 0.204 0.000 1.064 177 L CA -0.099 54.868 54.840 0.211 0.000 0.824 177 L CB 0.041 42.132 42.059 0.054 0.000 1.202 177 L HN 0.659 nan 8.230 nan 0.000 0.433 178 F N 1.453 121.450 119.950 0.078 0.000 2.389 178 F HA 0.056 4.583 4.527 -0.000 0.000 0.337 178 F C 1.364 177.192 175.800 0.046 0.000 1.112 178 F CA -0.149 57.880 58.000 0.049 0.000 1.192 178 F CB 1.162 40.184 39.000 0.037 0.000 1.185 178 F HN 0.548 nan 8.300 nan 0.000 0.552 179 D N -0.045 120.412 120.400 0.095 0.000 2.265 179 D HA -0.196 4.444 4.640 -0.000 0.000 0.208 179 D C 1.154 177.509 176.300 0.093 0.000 0.977 179 D CA 1.143 55.191 54.000 0.080 0.000 0.871 179 D CB -0.247 40.581 40.800 0.047 0.000 0.925 179 D HN 0.471 nan 8.370 nan 0.000 0.485 180 D N 0.166 120.627 120.400 0.103 0.000 2.338 180 D HA -0.098 4.542 4.640 -0.000 0.000 0.239 180 D C 0.263 176.590 176.300 0.044 0.000 1.095 180 D CA -0.011 53.975 54.000 -0.023 0.000 0.888 180 D CB 0.026 40.785 40.800 -0.068 0.000 0.899 180 D HN -0.122 nan 8.370 nan 0.000 0.525 181 R N -0.853 119.735 120.500 0.147 0.000 3.878 181 R HA -0.134 4.206 4.340 -0.000 0.000 0.330 181 R C -0.084 176.359 176.300 0.238 0.000 1.186 181 R CA 1.216 57.448 56.100 0.220 0.000 0.885 181 R CB -3.415 26.992 30.300 0.179 0.000 1.377 181 R HN 0.619 nan 8.270 nan 0.000 0.523 182 T N -2.324 112.366 114.554 0.227 0.000 2.888 182 T HA 0.801 5.151 4.350 -0.000 0.000 0.284 182 T C 0.545 175.407 174.700 0.270 0.000 1.017 182 T CA -0.951 61.282 62.100 0.221 0.000 1.022 182 T CB 2.203 71.118 68.868 0.080 0.000 1.013 182 T HN 0.177 nan 8.240 nan 0.000 0.465 183 I N 3.159 123.886 120.570 0.261 0.000 2.330 183 I HA 0.421 4.590 4.170 -0.000 0.000 0.286 183 I C 0.446 176.676 176.117 0.188 0.000 1.025 183 I CA -0.920 60.490 61.300 0.184 0.000 1.197 183 I CB 0.679 38.636 38.000 -0.072 0.000 1.358 183 I HN 0.527 nan 8.210 nan 0.000 0.467 184 R N 4.576 125.211 120.500 0.224 0.000 2.732 184 R HA 0.670 5.010 4.340 -0.000 0.000 0.278 184 R C -0.833 175.624 176.300 0.261 0.000 0.976 184 R CA -1.128 55.075 56.100 0.171 0.000 0.963 184 R CB 1.794 32.058 30.300 -0.061 0.000 1.150 184 R HN 0.184 nan 8.270 nan 0.000 0.478 185 V N 2.550 122.561 119.914 0.162 0.000 2.529 185 V HA -0.104 4.016 4.120 -0.000 0.000 0.292 185 V C 1.532 177.630 176.094 0.007 0.000 1.028 185 V CA 0.320 62.618 62.300 -0.002 0.000 1.074 185 V CB 0.513 32.267 31.823 -0.116 0.000 0.958 185 V HN 0.817 nan 8.190 nan 0.000 0.481 186 N N 5.059 123.751 118.700 -0.015 0.000 2.061 186 N HA -0.194 4.546 4.740 -0.000 0.000 0.193 186 N C 1.719 177.223 175.510 -0.010 0.000 1.030 186 N CA 1.978 55.040 53.050 0.020 0.000 0.856 186 N CB -0.113 38.368 38.487 -0.010 0.000 1.023 186 N HN 0.731 nan 8.380 nan 0.000 0.424 187 N N -0.652 118.008 118.700 -0.066 0.000 2.094 187 N HA -0.051 4.689 4.740 -0.000 0.000 0.191 187 N C -0.738 174.749 175.510 -0.037 0.000 1.023 187 N CA 1.034 54.048 53.050 -0.060 0.000 0.857 187 N CB 0.027 38.458 38.487 -0.094 0.000 1.013 187 N HN 0.103 nan 8.380 nan 0.000 0.426 188 S N -0.011 115.665 115.700 -0.040 0.000 2.620 188 S HA 0.302 4.771 4.470 -0.000 0.000 0.244 188 S C -0.184 174.403 174.600 -0.023 0.000 1.192 188 S CA -0.725 57.458 58.200 -0.028 0.000 1.148 188 S CB 1.321 64.498 63.200 -0.039 0.000 1.106 188 S HN 0.201 nan 8.310 nan 0.000 0.474 189 R N 1.370 121.864 120.500 -0.010 0.000 2.535 189 R HA 0.097 4.437 4.340 -0.000 0.000 0.233 189 R C 1.352 177.575 176.300 -0.128 0.000 1.202 189 R CA 0.148 56.213 56.100 -0.059 0.000 1.205 189 R CB -0.617 29.677 30.300 -0.010 0.000 1.153 189 R HN 0.667 nan 8.270 nan 0.000 0.512 190 G N 1.197 109.951 108.800 -0.076 0.000 2.545 190 G HA2 0.035 3.995 3.960 -0.000 0.000 0.212 190 G HA3 0.035 3.995 3.960 -0.000 0.000 0.212 190 G C 0.635 175.494 174.900 -0.069 0.000 1.144 190 G CA -0.117 44.938 45.100 -0.075 0.000 0.813 190 G HN 0.256 nan 8.290 nan 0.000 0.531 191 L N -0.861 120.336 121.223 -0.044 0.000 2.325 191 L HA 0.796 5.136 4.340 -0.000 0.000 0.278 191 L C -0.691 176.182 176.870 0.005 0.000 1.023 191 L CA -1.140 53.690 54.840 -0.017 0.000 0.811 191 L CB 1.625 43.685 42.059 0.002 0.000 1.249 191 L HN -0.194 nan 8.230 nan 0.000 0.431 192 c N 1.188 119.799 118.600 0.018 0.000 2.562 192 c HA 0.570 5.140 4.570 -0.000 0.000 0.332 192 c C 0.453 174.608 174.090 0.108 0.000 1.201 192 c CA -0.827 55.537 56.329 0.058 0.000 1.803 192 c CB 1.971 44.494 42.510 0.022 0.000 2.328 192 c HN 0.691 nan 8.230 nan 0.000 0.500 193 V N 3.714 123.716 119.914 0.147 0.000 2.420 193 V HA 0.172 4.292 4.120 -0.000 0.000 0.274 193 V C 0.573 176.849 176.094 0.302 0.000 1.003 193 V CA 1.027 63.410 62.300 0.138 0.000 1.092 193 V CB -0.488 31.270 31.823 -0.108 0.000 1.002 193 V HN 1.041 nan 8.190 nan 0.000 0.473 194 T N 3.978 118.636 114.554 0.172 0.000 2.918 194 T HA 0.501 4.851 4.350 -0.000 0.000 0.286 194 T C 0.065 174.834 174.700 0.115 0.000 1.026 194 T CA -0.445 61.727 62.100 0.120 0.000 1.031 194 T CB 1.890 70.779 68.868 0.035 0.000 1.046 194 T HN 0.683 nan 8.240 nan 0.000 0.479 195 S N 0.282 116.002 115.700 0.033 0.000 2.722 195 S HA 0.395 4.865 4.470 -0.000 0.000 0.292 195 S C 0.283 174.830 174.600 -0.089 0.000 1.135 195 S CA -0.632 57.565 58.200 -0.005 0.000 1.003 195 S CB 0.681 63.834 63.200 -0.079 0.000 1.067 195 S HN 0.590 nan 8.310 nan 0.000 0.546 196 N N 0.198 118.844 118.700 -0.090 0.000 2.234 196 N HA 0.460 5.200 4.740 -0.000 0.000 0.227 196 N C 0.014 175.424 175.510 -0.165 0.000 1.151 196 N CA 0.465 53.455 53.050 -0.099 0.000 0.865 196 N CB 1.184 39.649 38.487 -0.036 0.000 1.066 196 N HN 0.804 nan 8.380 nan 0.000 0.515 197 G N -0.973 107.643 108.800 -0.306 0.000 2.327 197 G HA2 0.072 4.032 3.960 -0.000 0.000 0.291 197 G HA3 0.072 4.032 3.960 -0.000 0.000 0.291 197 G C -1.290 173.275 174.900 -0.558 0.000 1.290 197 G CA -0.740 44.117 45.100 -0.405 0.000 0.857 197 G HN 0.130 nan 8.290 nan 0.000 0.520 198 Y N -1.035 119.250 120.300 -0.025 0.000 2.641 198 Y HA 0.558 5.107 4.550 -0.000 0.000 0.248 198 Y C 1.084 176.962 175.900 -0.036 0.000 1.170 198 Y CA -0.264 57.812 58.100 -0.040 0.000 1.201 198 Y CB 1.444 39.872 38.460 -0.052 0.000 1.232 198 Y HN 0.419 nan 8.280 nan 0.000 0.537 199 V N 0.323 120.275 119.914 0.063 0.000 2.716 199 V HA 0.368 4.487 4.120 -0.000 0.000 0.304 199 V C 0.370 176.469 176.094 0.009 0.000 1.053 199 V CA -0.605 61.712 62.300 0.028 0.000 0.984 199 V CB 1.609 33.444 31.823 0.022 0.000 1.021 199 V HN 0.213 nan 8.190 nan 0.000 0.467 200 S N 4.726 120.397 115.700 -0.048 0.000 2.558 200 S HA 0.120 4.590 4.470 -0.000 0.000 0.287 200 S C 0.750 175.417 174.600 0.111 0.000 1.321 200 S CA 0.483 58.632 58.200 -0.085 0.000 1.048 200 S CB 0.200 63.178 63.200 -0.371 0.000 0.844 200 S HN 0.857 nan 8.310 nan 0.000 0.512 201 K N -0.784 119.811 120.400 0.326 0.000 3.547 201 K HA -0.188 4.132 4.320 -0.000 0.000 0.309 201 K C -0.563 176.126 176.600 0.148 0.000 1.324 201 K CA 0.933 57.392 56.287 0.288 0.000 0.988 201 K CB -0.933 31.710 32.500 0.239 0.000 1.261 201 K HN 0.660 nan 8.250 nan 0.000 0.444 202 D N 1.338 121.804 120.400 0.110 0.000 2.493 202 D HA 0.029 4.669 4.640 -0.000 0.000 0.240 202 D C 0.308 176.647 176.300 0.066 0.000 1.142 202 D CA 0.435 54.469 54.000 0.056 0.000 0.872 202 D CB 0.484 41.291 40.800 0.011 0.000 1.173 202 D HN 0.136 nan 8.370 nan 0.000 0.467 203 L N 3.650 124.902 121.223 0.049 0.000 2.439 203 L HA 0.233 4.573 4.340 -0.000 0.000 0.269 203 L C 0.438 177.339 176.870 0.053 0.000 1.179 203 L CA -0.299 54.576 54.840 0.058 0.000 0.828 203 L CB 0.630 42.722 42.059 0.055 0.000 1.106 203 L HN 0.269 nan 8.230 nan 0.000 0.467 204 I N 3.173 123.781 120.570 0.063 0.000 2.707 204 I HA 0.542 4.712 4.170 -0.000 0.000 0.309 204 I C 0.078 176.226 176.117 0.052 0.000 1.001 204 I CA -0.486 60.848 61.300 0.058 0.000 1.129 204 I CB 1.846 39.855 38.000 0.016 0.000 1.308 204 I HN 0.408 nan 8.210 nan 0.000 0.466 205 V N 1.047 120.990 119.914 0.047 0.000 3.333 205 V HA 0.496 4.616 4.120 -0.000 0.000 0.312 205 V C -0.604 175.520 176.094 0.050 0.000 1.520 205 V CA -0.813 61.514 62.300 0.047 0.000 0.973 205 V CB 1.879 33.729 31.823 0.045 0.000 1.061 205 V HN 0.610 nan 8.190 nan 0.000 0.483 206 I N -1.064 119.538 120.570 0.053 0.000 2.979 206 I HA 0.493 4.663 4.170 -0.000 0.000 0.337 206 I C 0.594 176.738 176.117 0.046 0.000 1.453 206 I CA -0.446 60.896 61.300 0.070 0.000 0.891 206 I CB 0.178 38.224 38.000 0.077 0.000 1.887 206 I HN 0.451 nan 8.210 nan 0.000 0.546 207 R N 1.538 122.061 120.500 0.037 0.000 2.980 207 R HA 0.175 4.515 4.340 -0.000 0.000 0.285 207 R C 0.398 176.705 176.300 0.012 0.000 1.072 207 R CA -0.134 55.977 56.100 0.019 0.000 1.203 207 R CB 0.613 30.919 30.300 0.010 0.000 1.163 207 R HN 0.256 nan 8.270 nan 0.000 0.545 208 K N -0.109 120.289 120.400 -0.003 0.000 2.138 208 K HA 0.093 4.413 4.320 -0.000 0.000 0.251 208 K C -0.871 175.714 176.600 -0.024 0.000 1.015 208 K CA -0.284 55.994 56.287 -0.016 0.000 0.917 208 K CB 0.686 33.175 32.500 -0.019 0.000 1.021 208 K HN 0.468 nan 8.250 nan 0.000 0.485 209 c N 2.564 121.137 118.600 -0.045 0.000 2.435 209 c HA 0.278 4.848 4.570 -0.000 0.000 0.375 209 c C 0.779 174.835 174.090 -0.057 0.000 1.281 209 c CA -0.216 56.075 56.329 -0.063 0.000 1.963 209 c CB 0.349 42.791 42.510 -0.113 0.000 2.490 209 c HN 0.944 nan 8.230 nan 0.000 0.557 210 Q N 0.165 119.934 119.800 -0.052 0.000 1.907 210 Q HA 0.230 4.569 4.340 -0.000 0.000 0.195 210 Q C 1.231 177.206 176.000 -0.042 0.000 0.742 210 Q CA 0.715 56.493 55.803 -0.041 0.000 0.877 210 Q CB 0.772 29.493 28.738 -0.028 0.000 1.216 210 Q HN 1.164 nan 8.270 nan 0.000 0.417 211 G N 0.981 109.749 108.800 -0.054 0.000 2.159 211 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.227 211 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.227 211 G C -0.160 174.714 174.900 -0.045 0.000 0.986 211 G CA -0.019 45.047 45.100 -0.057 0.000 0.651 211 G HN 0.168 nan 8.290 nan 0.000 0.523 212 L N 0.762 121.961 121.223 -0.040 0.000 2.529 212 L HA 0.463 4.803 4.340 -0.000 0.000 0.287 212 L C 2.127 178.974 176.870 -0.039 0.000 1.241 212 L CA 1.306 56.129 54.840 -0.027 0.000 0.857 212 L CB 0.475 42.517 42.059 -0.029 0.000 1.113 212 L HN 0.622 nan 8.230 nan 0.000 0.504 213 A N 1.542 124.364 122.820 0.004 0.000 2.131 213 A HA -0.187 4.133 4.320 -0.000 0.000 0.220 213 A C 1.973 179.524 177.584 -0.056 0.000 1.158 213 A CA 1.935 53.978 52.037 0.010 0.000 0.665 213 A CB -1.010 18.035 19.000 0.075 0.000 0.795 213 A HN 0.950 nan 8.150 nan 0.000 0.460 214 T N -2.311 112.190 114.554 -0.088 0.000 2.942 214 T HA -0.093 4.257 4.350 -0.000 0.000 0.265 214 T C 1.470 175.909 174.700 -0.435 0.000 1.062 214 T CA 0.993 62.942 62.100 -0.252 0.000 1.139 214 T CB -0.356 68.387 68.868 -0.208 0.000 0.883 214 T HN 0.605 nan 8.240 nan 0.000 0.468 215 Q N 0.707 120.352 119.800 -0.259 0.000 2.491 215 Q HA 0.162 4.502 4.340 -0.000 0.000 0.214 215 Q C 0.607 176.421 176.000 -0.310 0.000 0.970 215 Q CA 0.168 55.848 55.803 -0.205 0.000 0.960 215 Q CB 0.027 28.721 28.738 -0.073 0.000 0.996 215 Q HN 0.470 nan 8.270 nan 0.000 0.524 216 R N 0.282 120.485 120.500 -0.496 0.000 2.255 216 R HA 0.258 4.597 4.340 -0.000 0.000 0.326 216 R C -1.563 174.374 176.300 -0.605 0.000 0.986 216 R CA -0.185 55.702 56.100 -0.356 0.000 0.847 216 R CB 0.575 30.766 30.300 -0.180 0.000 1.111 216 R HN 0.072 nan 8.270 nan 0.000 0.452 217 W N 5.445 126.727 121.300 -0.030 0.000 2.554 217 W HA 0.246 4.906 4.660 -0.000 0.000 0.324 217 W C -0.751 175.721 176.519 -0.078 0.000 1.018 217 W CA -0.865 56.387 57.345 -0.155 0.000 1.243 217 W CB 1.181 30.425 29.460 -0.359 0.000 1.345 217 W HN 0.388 nan 8.180 nan 0.000 0.441 218 F N 4.352 124.325 119.950 0.039 0.000 2.404 218 F HA 0.551 5.078 4.527 -0.000 0.000 0.354 218 F C -0.838 174.963 175.800 0.002 0.000 1.122 218 F CA -2.071 55.978 58.000 0.082 0.000 1.080 218 F CB 0.291 39.338 39.000 0.078 0.000 1.131 218 F HN 0.150 nan 8.300 nan 0.000 0.471 219 F N 5.431 125.103 119.950 -0.464 0.000 2.566 219 F HA 0.174 4.700 4.527 -0.000 0.000 0.349 219 F C 0.889 176.137 175.800 -0.920 0.000 1.245 219 F CA -0.408 57.278 58.000 -0.524 0.000 1.169 219 F CB -0.643 38.231 39.000 -0.211 0.000 1.470 219 F HN 0.479 nan 8.300 nan 0.000 0.634 220 N N 1.376 119.508 118.700 -0.946 0.000 2.356 220 N HA -0.130 4.610 4.740 -0.000 0.000 0.252 220 N C 1.432 176.836 175.510 -0.176 0.000 1.241 220 N CA 0.614 53.288 53.050 -0.626 0.000 0.861 220 N CB 0.973 39.319 38.487 -0.236 0.000 1.075 220 N HN 0.559 nan 8.380 nan 0.000 0.461 221 S N 2.023 117.705 115.700 -0.031 0.000 2.440 221 S HA -0.224 4.246 4.470 -0.000 0.000 0.238 221 S C 1.047 175.668 174.600 0.036 0.000 1.010 221 S CA 1.385 59.605 58.200 0.034 0.000 0.972 221 S CB -0.269 62.978 63.200 0.078 0.000 0.774 221 S HN 0.754 nan 8.310 nan 0.000 0.501 222 D N 0.815 121.236 120.400 0.035 0.000 2.350 222 D HA 0.157 4.797 4.640 -0.000 0.000 0.216 222 D C 1.486 177.813 176.300 0.046 0.000 0.968 222 D CA 0.901 54.927 54.000 0.043 0.000 0.894 222 D CB -0.969 39.861 40.800 0.050 0.000 0.909 222 D HN 0.739 nan 8.370 nan 0.000 0.520 223 G N -0.495 108.334 108.800 0.049 0.000 2.184 223 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.206 223 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.206 223 G C 0.136 175.119 174.900 0.138 0.000 0.995 223 G CA 0.172 45.323 45.100 0.086 0.000 0.651 223 G HN 0.862 nan 8.290 nan 0.000 0.511 224 S N -0.333 115.422 115.700 0.091 0.000 2.451 224 S HA 0.688 5.158 4.470 -0.000 0.000 0.301 224 S C -0.047 174.522 174.600 -0.051 0.000 1.116 224 S CA -0.537 57.742 58.200 0.130 0.000 1.093 224 S CB 2.436 65.704 63.200 0.114 0.000 1.017 224 S HN 0.945 nan 8.310 nan 0.000 0.482 225 V N 4.397 124.209 119.914 -0.170 0.000 2.313 225 V HA 0.207 4.327 4.120 -0.000 0.000 0.252 225 V C 0.050 176.014 176.094 -0.217 0.000 1.112 225 V CA -0.482 61.535 62.300 -0.472 0.000 0.984 225 V CB -0.196 31.079 31.823 -0.913 0.000 1.157 225 V HN 0.796 nan 8.190 nan 0.000 0.493 226 V N 4.368 124.227 119.914 -0.091 0.000 2.567 226 V HA 0.279 4.399 4.120 -0.000 0.000 0.289 226 V C 0.612 176.833 176.094 0.211 0.000 1.049 226 V CA -0.732 61.632 62.300 0.106 0.000 0.969 226 V CB 1.607 33.514 31.823 0.141 0.000 0.995 226 V HN 0.860 nan 8.190 nan 0.000 0.471 227 N N 3.082 121.881 118.700 0.164 0.000 2.488 227 N HA 0.224 4.964 4.740 -0.000 0.000 0.274 227 N C 0.739 176.201 175.510 -0.080 0.000 1.111 227 N CA -0.370 52.626 53.050 -0.091 0.000 0.974 227 N CB 1.399 39.766 38.487 -0.199 0.000 1.089 227 N HN 0.658 nan 8.380 nan 0.000 0.465 228 L N 3.210 124.349 121.223 -0.139 0.000 1.988 228 L HA -0.183 4.156 4.340 -0.000 0.000 0.207 228 L C 2.424 179.027 176.870 -0.444 0.000 1.071 228 L CA 1.340 56.037 54.840 -0.239 0.000 0.744 228 L CB -0.482 41.490 42.059 -0.145 0.000 0.893 228 L HN 0.635 nan 8.230 nan 0.000 0.433 229 K N 0.617 120.815 120.400 -0.336 0.000 1.988 229 K HA -0.182 4.137 4.320 -0.000 0.000 0.221 229 K C 0.883 177.302 176.600 -0.302 0.000 1.053 229 K CA 1.708 57.792 56.287 -0.338 0.000 0.959 229 K CB -0.314 32.026 32.500 -0.267 0.000 0.728 229 K HN 0.345 nan 8.250 nan 0.000 0.447 230 S N -0.610 115.002 115.700 -0.146 0.000 2.438 230 S HA 0.108 4.578 4.470 -0.000 0.000 0.293 230 S C 0.867 175.441 174.600 -0.044 0.000 1.141 230 S CA -0.079 58.086 58.200 -0.059 0.000 1.080 230 S CB 1.284 64.566 63.200 0.136 0.000 0.978 230 S HN 0.455 nan 8.310 nan 0.000 0.479 231 T N 1.713 116.234 114.554 -0.054 0.000 3.026 231 T HA -0.108 4.242 4.350 -0.000 0.000 0.271 231 T C 0.752 175.466 174.700 0.024 0.000 1.149 231 T CA 0.625 62.714 62.100 -0.019 0.000 1.088 231 T CB -0.548 68.308 68.868 -0.020 0.000 0.857 231 T HN 0.672 nan 8.240 nan 0.000 0.551 232 R N 0.529 121.046 120.500 0.029 0.000 2.811 232 R HA 0.466 4.806 4.340 -0.000 0.000 0.265 232 R C -0.311 176.060 176.300 0.118 0.000 1.026 232 R CA 0.051 56.188 56.100 0.062 0.000 1.142 232 R CB 0.345 30.684 30.300 0.064 0.000 1.027 232 R HN 0.218 nan 8.270 nan 0.000 0.465 233 V N 2.210 122.213 119.914 0.149 0.000 2.962 233 V HA 0.373 4.493 4.120 -0.000 0.000 0.313 233 V C -0.129 176.062 176.094 0.162 0.000 1.099 233 V CA -1.232 61.163 62.300 0.158 0.000 0.971 233 V CB 1.865 33.771 31.823 0.139 0.000 1.028 233 V HN 0.821 nan 8.190 nan 0.000 0.430 234 M N 2.615 122.240 119.600 0.042 0.000 2.217 234 M HA 0.718 5.198 4.480 -0.000 0.000 0.354 234 M C -0.614 175.841 176.300 0.260 0.000 1.225 234 M CA 0.551 55.822 55.300 -0.048 0.000 1.137 234 M CB 0.489 32.743 32.600 -0.577 0.000 1.576 234 M HN 0.844 nan 8.290 nan 0.000 0.461 235 D N 1.375 121.975 120.400 0.332 0.000 2.838 235 D HA 0.520 5.160 4.640 -0.000 0.000 0.334 235 D C -1.505 174.925 176.300 0.216 0.000 1.315 235 D CA -0.840 53.399 54.000 0.399 0.000 0.917 235 D CB 1.067 41.947 40.800 0.135 0.000 1.435 235 D HN 0.472 nan 8.370 nan 0.000 0.517 236 V N 0.315 120.207 119.914 -0.036 0.000 2.350 236 V HA 0.374 4.494 4.120 -0.000 0.000 0.276 236 V C 0.202 176.197 176.094 -0.164 0.000 1.028 236 V CA -0.930 61.315 62.300 -0.091 0.000 0.860 236 V CB 0.586 32.272 31.823 -0.229 0.000 0.990 236 V HN 0.638 nan 8.190 nan 0.000 0.453 237 K N 4.240 124.583 120.400 -0.095 0.000 2.466 237 K HA -0.035 4.285 4.320 -0.000 0.000 0.278 237 K C 0.751 177.253 176.600 -0.162 0.000 1.048 237 K CA 0.871 57.072 56.287 -0.142 0.000 1.088 237 K CB -0.509 31.949 32.500 -0.070 0.000 0.884 237 K HN 0.768 nan 8.250 nan 0.000 0.478 238 E N 2.999 123.066 120.200 -0.222 0.000 2.805 238 E HA -0.369 3.981 4.350 -0.000 0.000 0.266 238 E C 0.034 176.543 176.600 -0.151 0.000 1.092 238 E CA 0.800 57.096 56.400 -0.175 0.000 0.781 238 E CB -1.325 28.307 29.700 -0.113 0.000 1.379 238 E HN 0.853 nan 8.360 nan 0.000 0.433 239 S N -1.444 114.118 115.700 -0.229 0.000 2.378 239 S HA -0.263 4.207 4.470 -0.000 0.000 0.240 239 S C 0.320 174.907 174.600 -0.022 0.000 1.229 239 S CA 1.500 59.544 58.200 -0.259 0.000 1.607 239 S CB -0.611 62.503 63.200 -0.143 0.000 2.074 239 S HN 0.563 nan 8.310 nan 0.000 0.620 240 D N 1.642 122.027 120.400 -0.025 0.000 2.357 240 D HA 0.285 4.925 4.640 -0.000 0.000 0.265 240 D C 1.030 177.337 176.300 0.011 0.000 1.334 240 D CA 0.279 54.283 54.000 0.006 0.000 0.984 240 D CB 0.602 41.389 40.800 -0.021 0.000 1.077 240 D HN 0.205 nan 8.370 nan 0.000 0.514 241 V N 2.735 122.683 119.914 0.057 0.000 2.720 241 V HA -0.252 3.868 4.120 -0.000 0.000 0.256 241 V C 2.337 178.429 176.094 -0.004 0.000 1.082 241 V CA 1.814 64.153 62.300 0.066 0.000 1.101 241 V CB -0.604 31.287 31.823 0.112 0.000 0.693 241 V HN 0.555 nan 8.190 nan 0.000 0.479 242 S N 0.910 116.591 115.700 -0.032 0.000 2.400 242 S HA -0.160 4.309 4.470 -0.000 0.000 0.232 242 S C 1.854 176.372 174.600 -0.137 0.000 1.025 242 S CA 1.358 59.505 58.200 -0.088 0.000 0.993 242 S CB -0.702 62.460 63.200 -0.063 0.000 0.808 242 S HN 0.569 nan 8.310 nan 0.000 0.478 243 L N 0.625 121.793 121.223 -0.092 0.000 2.349 243 L HA -0.073 4.267 4.340 -0.000 0.000 0.220 243 L C 0.799 177.585 176.870 -0.141 0.000 1.130 243 L CA 0.788 55.571 54.840 -0.095 0.000 0.791 243 L CB -1.128 40.900 42.059 -0.051 0.000 0.918 243 L HN 0.372 nan 8.230 nan 0.000 0.444 244 Q N 0.959 120.652 119.800 -0.178 0.000 2.453 244 Q HA -0.197 4.143 4.340 -0.000 0.000 0.350 244 Q C -0.406 175.653 176.000 0.099 0.000 1.447 244 Q CA 0.890 56.530 55.803 -0.270 0.000 0.968 244 Q CB -1.350 26.811 28.738 -0.961 0.000 1.175 244 Q HN 0.772 nan 8.270 nan 0.000 0.354 245 E N -2.084 118.240 120.200 0.207 0.000 2.597 245 E HA 0.453 4.803 4.350 -0.000 0.000 0.310 245 E C -1.289 175.413 176.600 0.170 0.000 0.970 245 E CA -0.856 55.669 56.400 0.209 0.000 0.819 245 E CB 1.188 30.957 29.700 0.114 0.000 1.267 245 E HN 0.010 nan 8.360 nan 0.000 0.411 246 V N 4.690 124.706 119.914 0.170 0.000 2.398 246 V HA 0.612 4.732 4.120 -0.000 0.000 0.286 246 V C 0.409 176.552 176.094 0.082 0.000 1.026 246 V CA -0.411 61.969 62.300 0.133 0.000 0.868 246 V CB 0.777 32.656 31.823 0.092 0.000 0.982 246 V HN 0.711 nan 8.190 nan 0.000 0.443 247 I N 2.907 123.531 120.570 0.090 0.000 3.264 247 I HA 0.720 4.890 4.170 -0.000 0.000 0.315 247 I C -0.382 175.822 176.117 0.145 0.000 1.154 247 I CA -1.361 60.002 61.300 0.104 0.000 0.962 247 I CB 2.358 40.425 38.000 0.112 0.000 1.265 247 I HN 0.634 nan 8.210 nan 0.000 0.463 248 I N 0.349 121.022 120.570 0.172 0.000 2.428 248 I HA 0.661 4.831 4.170 -0.000 0.000 0.289 248 I C -1.456 174.837 176.117 0.292 0.000 1.019 248 I CA -0.003 61.418 61.300 0.202 0.000 1.351 248 I CB 1.298 39.393 38.000 0.158 0.000 1.412 248 I HN 0.604 nan 8.210 nan 0.000 0.513 249 F N 6.236 126.224 119.950 0.064 0.000 2.635 249 F HA 0.501 5.028 4.527 -0.000 0.000 0.314 249 F C -2.512 173.317 175.800 0.047 0.000 1.119 249 F CA -1.929 56.099 58.000 0.047 0.000 1.000 249 F CB 2.105 41.126 39.000 0.036 0.000 1.278 249 F HN 0.406 nan 8.300 nan 0.000 0.446 250 P HA 0.010 nan 4.420 nan 0.000 0.261 250 P C -0.614 176.734 177.300 0.081 0.000 1.165 250 P CA 0.293 63.336 63.100 -0.094 0.000 0.759 250 P CB 0.199 31.762 31.700 -0.228 0.000 0.772 251 A N 3.699 126.565 122.820 0.076 0.000 2.561 251 A HA 0.206 4.526 4.320 -0.000 0.000 0.234 251 A C 1.390 179.033 177.584 0.098 0.000 1.055 251 A CA 1.117 53.212 52.037 0.098 0.000 0.756 251 A CB -0.498 18.548 19.000 0.077 0.000 0.986 251 A HN 0.699 nan 8.150 nan 0.000 0.505 252 T N -1.925 112.689 114.554 0.099 0.000 3.028 252 T HA 0.438 4.788 4.350 -0.000 0.000 0.262 252 T C 1.278 176.013 174.700 0.058 0.000 0.916 252 T CA 1.069 63.218 62.100 0.083 0.000 0.873 252 T CB -0.154 68.771 68.868 0.095 0.000 1.232 252 T HN 2.552 nan 8.240 nan 0.000 0.529 253 G N 1.973 110.808 108.800 0.058 0.000 2.143 253 G HA2 -0.220 3.739 3.960 -0.000 0.000 0.248 253 G HA3 -0.220 3.739 3.960 -0.000 0.000 0.248 253 G C -0.201 174.719 174.900 0.032 0.000 0.991 253 G CA 0.030 45.158 45.100 0.045 0.000 0.689 253 G HN 0.669 nan 8.290 nan 0.000 0.522 254 N N 0.206 118.921 118.700 0.025 0.000 2.495 254 N HA 0.466 5.206 4.740 -0.000 0.000 0.280 254 N C -0.760 174.746 175.510 -0.006 0.000 1.168 254 N CA -1.650 51.405 53.050 0.009 0.000 0.978 254 N CB 1.566 40.050 38.487 -0.005 0.000 1.191 254 N HN -0.003 nan 8.380 nan 0.000 0.497 255 P HA -0.136 nan 4.420 nan 0.000 0.219 255 P C 0.568 177.857 177.300 -0.017 0.000 1.146 255 P CA 1.209 64.326 63.100 0.028 0.000 0.808 255 P CB 0.127 31.884 31.700 0.094 0.000 0.779 256 N N -0.096 118.524 118.700 -0.133 0.000 2.609 256 N HA -0.143 4.597 4.740 -0.000 0.000 0.190 256 N C 1.264 176.550 175.510 -0.374 0.000 1.157 256 N CA 0.744 53.470 53.050 -0.541 0.000 0.918 256 N CB -0.660 37.373 38.487 -0.757 0.000 0.978 256 N HN 0.312 nan 8.380 nan 0.000 0.448 257 Q N -0.811 118.868 119.800 -0.201 0.000 2.149 257 Q HA 0.219 4.559 4.340 -0.000 0.000 0.221 257 Q C -0.363 175.609 176.000 -0.045 0.000 0.807 257 Q CA -0.232 55.555 55.803 -0.026 0.000 1.000 257 Q CB 0.844 29.627 28.738 0.075 0.000 1.157 257 Q HN 0.389 nan 8.270 nan 0.000 0.487 258 Q N -0.166 119.472 119.800 -0.271 0.000 2.235 258 Q HA 0.258 4.598 4.340 -0.000 0.000 0.250 258 Q C -1.464 174.256 176.000 -0.466 0.000 0.909 258 Q CA 0.030 55.727 55.803 -0.176 0.000 0.910 258 Q CB 0.998 29.681 28.738 -0.092 0.000 1.223 258 Q HN 0.077 nan 8.270 nan 0.000 0.432 259 W N 1.576 122.873 121.300 -0.004 0.000 3.129 259 W HA 0.439 5.099 4.660 -0.000 0.000 0.333 259 W C -0.433 176.097 176.519 0.019 0.000 1.141 259 W CA -0.761 56.580 57.345 -0.006 0.000 1.224 259 W CB 1.294 30.720 29.460 -0.057 0.000 1.393 259 W HN 0.438 nan 8.180 nan 0.000 0.499 260 R N 0.951 121.586 120.500 0.225 0.000 2.589 260 R HA 0.737 5.077 4.340 -0.000 0.000 0.293 260 R C -0.672 175.716 176.300 0.147 0.000 0.963 260 R CA -0.344 55.843 56.100 0.145 0.000 0.905 260 R CB 1.745 32.094 30.300 0.082 0.000 1.144 260 R HN 0.370 nan 8.270 nan 0.000 0.459 261 T N 3.147 117.758 114.554 0.095 0.000 2.874 261 T HA 0.316 4.666 4.350 -0.000 0.000 0.321 261 T C -0.898 173.826 174.700 0.040 0.000 1.075 261 T CA -0.692 61.448 62.100 0.067 0.000 0.966 261 T CB 0.527 69.389 68.868 -0.010 0.000 1.001 261 T HN 0.461 nan 8.240 nan 0.000 0.476 262 Q N 3.421 123.257 119.800 0.059 0.000 2.243 262 Q HA 0.358 4.698 4.340 -0.000 0.000 0.252 262 Q C 0.919 176.939 176.000 0.033 0.000 0.909 262 Q CA -0.471 55.356 55.803 0.040 0.000 0.922 262 Q CB 1.866 30.631 28.738 0.045 0.000 1.215 262 Q HN 0.823 nan 8.270 nan 0.000 0.427 263 V N 0.708 120.630 119.914 0.015 0.000 3.702 263 V HA 0.028 4.148 4.120 -0.000 0.000 0.300 263 V C -1.789 174.314 176.094 0.015 0.000 1.142 263 V CA -1.171 61.133 62.300 0.008 0.000 1.252 263 V CB -1.274 30.548 31.823 -0.001 0.000 1.086 263 V HN 0.662 nan 8.190 nan 0.000 0.496 264 P HA 0.000 nan 4.420 nan 0.000 0.216 264 P CA 0.000 63.104 63.100 0.006 0.000 0.800 264 P CB 0.000 31.699 31.700 -0.001 0.000 0.726