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 3djc_1_B DATA FIRST_RESID 0 DATA SEQUENCE SLILCIDVGN SHIYGGVFDG DEIKLRFRHT SKVSTSDELG IFLKSVLREN DATA SEQUENCE NCSPETIRKI AICSVVPQVD YSLRSACVKY FSIDPFLLQA GVKTGLNIKY DATA SEQUENCE RNPVEVGADR IANAIAATHS FPNQNIIVID FGTATTFCAI SHKKAYLGGA DATA SEQUENCE ILPGLRLSAD ALSKNTAKLP SVEIIKTESV VGRSTIESIQ SGVYYGVLGA DATA SEQUENCE CKELIQRIHH EAFNGDQILI LATGGFASLF DKQGLYDHLV PDLVLQGIRL DATA SEQUENCE AAMMNT 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.611 174.600 0.018 0.000 1.055 0 S CA 0.000 58.203 58.200 0.005 0.000 1.107 0 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 1 L N 2.473 123.709 121.223 0.021 0.000 2.302 1 L HA 0.585 4.924 4.340 -0.000 0.000 0.285 1 L C -0.117 176.769 176.870 0.027 0.000 1.090 1 L CA -0.158 54.703 54.840 0.034 0.000 0.866 1 L CB 0.852 42.931 42.059 0.032 0.000 1.244 1 L HN 0.768 nan 8.230 nan 0.000 0.435 2 I N 3.494 124.087 120.570 0.039 0.000 2.392 2 I HA 0.354 4.524 4.170 -0.000 0.000 0.295 2 I C -0.886 175.261 176.117 0.051 0.000 0.985 2 I CA -0.882 60.426 61.300 0.012 0.000 1.221 2 I CB 1.399 39.373 38.000 -0.043 0.000 1.366 2 I HN 0.381 nan 8.210 nan 0.000 0.467 3 L N 8.621 129.845 121.223 0.002 0.000 2.264 3 L HA 0.448 4.788 4.340 -0.000 0.000 0.289 3 L C -1.125 175.746 176.870 0.001 0.000 1.044 3 L CA 0.060 54.909 54.840 0.014 0.000 0.807 3 L CB 0.658 42.681 42.059 -0.060 0.000 1.192 3 L HN 0.660 nan 8.230 nan 0.000 0.425 4 C N 6.212 125.524 119.300 0.020 0.000 2.298 4 C HA 0.614 5.074 4.460 -0.000 0.000 0.323 4 C C 0.109 175.039 174.990 -0.100 0.000 1.284 4 C CA -0.909 58.090 59.018 -0.032 0.000 1.577 4 C CB 0.045 27.768 27.740 -0.027 0.000 2.249 4 C HN 0.690 nan 8.230 nan 0.000 0.497 5 I N 2.787 123.315 120.570 -0.070 0.000 2.436 5 I HA 0.320 4.490 4.170 -0.000 0.000 0.289 5 I C -0.703 175.387 176.117 -0.045 0.000 1.010 5 I CA 0.103 61.358 61.300 -0.074 0.000 1.098 5 I CB 1.611 39.609 38.000 -0.004 0.000 1.266 5 I HN 0.576 nan 8.210 nan 0.000 0.434 6 D N 6.024 126.403 120.400 -0.036 0.000 2.425 6 D HA 0.387 5.027 4.640 -0.000 0.000 0.240 6 D C -1.088 175.258 176.300 0.076 0.000 1.080 6 D CA -0.289 53.733 54.000 0.036 0.000 0.836 6 D CB 1.641 42.500 40.800 0.098 0.000 1.125 6 D HN 0.097 nan 8.370 nan 0.000 0.525 7 V N 4.184 124.131 119.914 0.055 0.000 2.348 7 V HA 0.722 4.842 4.120 -0.000 0.000 0.270 7 V C 1.134 177.263 176.094 0.058 0.000 1.037 7 V CA -0.282 62.057 62.300 0.064 0.000 0.872 7 V CB 0.866 32.714 31.823 0.043 0.000 1.002 7 V HN 0.643 nan 8.190 nan 0.000 0.464 8 G N 3.119 111.963 108.800 0.073 0.000 2.887 8 G HA2 0.331 4.290 3.960 -0.000 0.000 0.277 8 G HA3 0.331 4.290 3.960 -0.000 0.000 0.277 8 G C 0.191 175.107 174.900 0.026 0.000 1.346 8 G CA -0.681 44.449 45.100 0.049 0.000 1.058 8 G HN 0.601 nan 8.290 nan 0.000 0.535 9 N N -0.948 117.755 118.700 0.005 0.000 2.398 9 N HA 0.069 4.809 4.740 -0.000 0.000 0.188 9 N C 1.579 177.055 175.510 -0.057 0.000 1.122 9 N CA 0.804 53.846 53.050 -0.014 0.000 0.866 9 N CB 0.583 39.067 38.487 -0.005 0.000 0.970 9 N HN 0.377 nan 8.380 nan 0.000 0.462 10 S N -1.676 113.963 115.700 -0.101 0.000 2.691 10 S HA 0.186 4.656 4.470 -0.000 0.000 0.258 10 S C -0.072 174.254 174.600 -0.456 0.000 1.078 10 S CA -0.294 57.744 58.200 -0.269 0.000 1.000 10 S CB 0.519 63.540 63.200 -0.298 0.000 0.942 10 S HN 0.011 nan 8.310 nan 0.000 0.521 11 H N 0.390 119.458 119.070 -0.003 0.000 2.865 11 H HA 0.490 5.046 4.556 -0.000 0.000 0.362 11 H C -1.257 174.111 175.328 0.068 0.000 1.114 11 H CA -0.802 55.255 56.048 0.016 0.000 1.208 11 H CB 1.509 31.268 29.762 -0.004 0.000 1.727 11 H HN 0.220 nan 8.280 nan 0.000 0.534 12 I N 3.296 124.018 120.570 0.254 0.000 2.396 12 I HA -0.024 4.146 4.170 -0.000 0.000 0.289 12 I C -0.457 175.813 176.117 0.256 0.000 1.056 12 I CA -0.146 61.287 61.300 0.222 0.000 1.365 12 I CB 0.204 38.332 38.000 0.214 0.000 1.407 12 I HN 0.362 nan 8.210 nan 0.000 0.509 13 Y N 6.647 126.957 120.300 0.017 0.000 2.338 13 Y HA 0.696 5.246 4.550 -0.000 0.000 0.328 13 Y C 0.019 175.775 175.900 -0.240 0.000 0.965 13 Y CA -1.139 56.904 58.100 -0.096 0.000 1.208 13 Y CB 1.275 39.699 38.460 -0.060 0.000 1.132 13 Y HN 0.523 nan 8.280 nan 0.000 0.469 14 G N 2.235 110.535 108.800 -0.834 0.000 2.432 14 G HA2 0.643 4.603 3.960 -0.000 0.000 0.331 14 G HA3 0.643 4.603 3.960 -0.000 0.000 0.331 14 G C -0.966 173.139 174.900 -1.326 0.000 1.170 14 G CA -0.738 43.594 45.100 -1.280 0.000 0.943 14 G HN 1.057 nan 8.290 nan 0.000 0.483 15 G N -1.360 106.998 108.800 -0.736 0.000 2.759 15 G HA2 0.605 4.565 3.960 -0.000 0.000 0.297 15 G HA3 0.605 4.565 3.960 -0.000 0.000 0.297 15 G C -1.416 173.422 174.900 -0.102 0.000 1.434 15 G CA -0.344 44.509 45.100 -0.412 0.000 0.980 15 G HN 1.403 nan 8.290 nan 0.000 0.531 16 V N 1.725 121.601 119.914 -0.064 0.000 2.398 16 V HA 0.841 4.961 4.120 -0.000 0.000 0.286 16 V C -1.326 174.734 176.094 -0.056 0.000 1.026 16 V CA -0.982 61.341 62.300 0.038 0.000 0.868 16 V CB 0.807 32.669 31.823 0.065 0.000 0.982 16 V HN 0.458 nan 8.190 nan 0.000 0.443 17 F N 4.681 124.598 119.950 -0.055 0.000 2.411 17 F HA 0.483 5.010 4.527 0.000 0.000 0.352 17 F C 0.154 175.930 175.800 -0.041 0.000 1.123 17 F CA -0.542 57.425 58.000 -0.054 0.000 1.044 17 F CB 1.599 40.556 39.000 -0.071 0.000 1.135 17 F HN 0.584 nan 8.300 nan 0.000 0.461 18 D N 3.081 123.534 120.400 0.089 0.000 2.443 18 D HA 0.453 5.093 4.640 -0.000 0.000 0.221 18 D C 0.810 177.153 176.300 0.072 0.000 1.097 18 D CA 0.913 54.949 54.000 0.060 0.000 0.865 18 D CB 0.607 41.417 40.800 0.018 0.000 1.034 18 D HN 0.754 nan 8.370 nan 0.000 0.511 19 G N 4.796 113.641 108.800 0.074 0.000 2.675 19 G HA2 -0.429 3.531 3.960 -0.000 0.000 0.312 19 G HA3 -0.429 3.531 3.960 -0.000 0.000 0.312 19 G C 0.953 175.920 174.900 0.111 0.000 1.186 19 G CA 0.599 45.734 45.100 0.059 0.000 0.965 19 G HN 0.537 nan 8.290 nan 0.000 0.548 20 D N 1.911 122.376 120.400 0.109 0.000 2.277 20 D HA 0.232 4.872 4.640 -0.000 0.000 0.209 20 D C 1.231 177.666 176.300 0.224 0.000 0.970 20 D CA 1.218 55.309 54.000 0.152 0.000 0.874 20 D CB 0.085 40.931 40.800 0.076 0.000 0.982 20 D HN 0.755 nan 8.370 nan 0.000 0.504 21 E N 0.317 120.566 120.200 0.081 0.000 2.249 21 E HA 0.352 4.702 4.350 -0.000 0.000 0.280 21 E C -0.203 176.234 176.600 -0.273 0.000 1.016 21 E CA -0.503 55.858 56.400 -0.067 0.000 0.830 21 E CB 1.909 31.579 29.700 -0.050 0.000 1.081 21 E HN 0.069 nan 8.360 nan 0.000 0.395 22 I N 3.549 123.822 120.570 -0.495 0.000 2.436 22 I HA -0.038 4.132 4.170 -0.000 0.000 0.289 22 I C 1.476 177.426 176.117 -0.279 0.000 1.083 22 I CA -0.013 60.925 61.300 -0.603 0.000 1.372 22 I CB 0.689 38.309 38.000 -0.634 0.000 1.408 22 I HN 0.705 nan 8.210 nan 0.000 0.516 23 K N 6.755 127.032 120.400 -0.205 0.000 2.166 23 K HA 0.064 4.384 4.320 -0.000 0.000 0.201 23 K C -0.046 176.508 176.600 -0.077 0.000 1.052 23 K CA 0.899 57.124 56.287 -0.104 0.000 0.969 23 K CB 0.390 32.854 32.500 -0.061 0.000 0.761 23 K HN 0.484 nan 8.250 nan 0.000 0.459 24 L N 1.462 122.638 121.223 -0.078 0.000 2.445 24 L HA 0.389 4.729 4.340 -0.000 0.000 0.262 24 L C -1.521 175.331 176.870 -0.031 0.000 0.974 24 L CA -0.659 54.170 54.840 -0.017 0.000 0.822 24 L CB 1.887 43.971 42.059 0.043 0.000 1.339 24 L HN 0.143 nan 8.230 nan 0.000 0.409 25 R N 3.118 123.619 120.500 0.002 0.000 2.750 25 R HA 0.809 5.149 4.340 -0.000 0.000 0.281 25 R C -1.671 174.697 176.300 0.113 0.000 0.972 25 R CA -0.465 55.605 56.100 -0.049 0.000 0.912 25 R CB 1.859 32.128 30.300 -0.052 0.000 1.187 25 R HN 0.669 nan 8.270 nan 0.000 0.464 26 F N -1.069 118.908 119.950 0.045 0.000 2.715 26 F HA 0.751 5.278 4.527 -0.000 0.000 0.318 26 F C -1.280 174.646 175.800 0.210 0.000 1.141 26 F CA -1.378 56.689 58.000 0.112 0.000 0.950 26 F CB 1.781 40.831 39.000 0.084 0.000 1.374 26 F HN 0.651 nan 8.300 nan 0.000 0.477 27 R N 0.627 121.444 120.500 0.528 0.000 2.707 27 R HA 0.438 4.778 4.340 -0.000 0.000 0.272 27 R C -2.111 174.448 176.300 0.433 0.000 1.011 27 R CA -0.709 55.592 56.100 0.335 0.000 0.893 27 R CB 1.980 32.292 30.300 0.019 0.000 1.233 27 R HN 1.000 nan 8.270 nan 0.000 0.464 28 H N 0.377 119.530 119.070 0.139 0.000 3.008 28 H HA 0.329 4.885 4.556 -0.000 0.000 0.354 28 H C -1.201 174.185 175.328 0.098 0.000 1.252 28 H CA -0.478 55.535 56.048 -0.059 0.000 1.117 28 H CB 2.558 32.095 29.762 -0.374 0.000 1.857 28 H HN 0.607 nan 8.280 nan 0.000 0.547 29 T N 1.919 116.198 114.554 -0.458 0.000 2.869 29 T HA 0.149 4.499 4.350 -0.000 0.000 0.295 29 T C 0.150 174.816 174.700 -0.057 0.000 0.987 29 T CA -0.535 61.454 62.100 -0.185 0.000 1.109 29 T CB 0.470 69.174 68.868 -0.273 0.000 0.932 29 T HN 0.506 nan 8.240 nan 0.000 0.518 30 S N 4.109 119.815 115.700 0.009 0.000 2.474 30 S HA 0.534 5.004 4.470 -0.000 0.000 0.276 30 S C -0.096 174.505 174.600 0.001 0.000 1.227 30 S CA -0.890 57.331 58.200 0.036 0.000 1.050 30 S CB 0.417 63.634 63.200 0.029 0.000 0.939 30 S HN 0.844 nan 8.310 nan 0.000 0.490 31 K N 0.627 121.042 120.400 0.025 0.000 2.315 31 K HA 0.432 4.752 4.320 -0.000 0.000 0.264 31 K C -1.393 175.227 176.600 0.033 0.000 0.928 31 K CA -0.977 55.318 56.287 0.013 0.000 0.768 31 K CB 1.068 33.564 32.500 -0.007 0.000 1.477 31 K HN 0.410 nan 8.250 nan 0.000 0.363 32 V N 2.073 122.005 119.914 0.029 0.000 2.338 32 V HA 0.281 4.401 4.120 -0.000 0.000 0.255 32 V C -1.012 175.111 176.094 0.049 0.000 1.082 32 V CA 0.217 62.540 62.300 0.039 0.000 0.951 32 V CB -0.169 31.672 31.823 0.030 0.000 1.102 32 V HN 0.688 nan 8.190 nan 0.000 0.489 33 S N 4.431 120.168 115.700 0.062 0.000 2.537 33 S HA 0.682 5.152 4.470 -0.000 0.000 0.301 33 S C 0.150 174.789 174.600 0.065 0.000 1.092 33 S CA -0.278 57.960 58.200 0.064 0.000 1.048 33 S CB 1.910 65.153 63.200 0.072 0.000 1.053 33 S HN 0.992 nan 8.310 nan 0.000 0.501 34 T N -0.658 113.932 114.554 0.061 0.000 2.847 34 T HA 0.309 4.659 4.350 -0.000 0.000 0.279 34 T C 1.510 176.245 174.700 0.059 0.000 0.984 34 T CA -0.133 62.012 62.100 0.075 0.000 0.988 34 T CB 0.908 69.822 68.868 0.078 0.000 1.040 34 T HN 0.532 nan 8.240 nan 0.000 0.528 35 S N -0.148 115.600 115.700 0.079 0.000 2.423 35 S HA -0.119 4.351 4.470 -0.000 0.000 0.231 35 S C 1.201 175.870 174.600 0.115 0.000 1.014 35 S CA 0.843 59.093 58.200 0.083 0.000 0.965 35 S CB -0.566 62.687 63.200 0.088 0.000 0.785 35 S HN 0.737 nan 8.310 nan 0.000 0.495 36 D N 1.680 122.154 120.400 0.124 0.000 2.120 36 D HA -0.032 4.608 4.640 -0.000 0.000 0.202 36 D C 2.017 178.274 176.300 -0.071 0.000 0.972 36 D CA 1.116 55.175 54.000 0.099 0.000 0.837 36 D CB -0.316 40.580 40.800 0.159 0.000 0.989 36 D HN 0.579 nan 8.370 nan 0.000 0.469 37 E N 0.765 120.958 120.200 -0.011 0.000 2.049 37 E HA -0.167 4.183 4.350 -0.000 0.000 0.198 37 E C 2.401 178.968 176.600 -0.056 0.000 1.007 37 E CA 0.744 57.138 56.400 -0.011 0.000 0.809 37 E CB -0.129 29.587 29.700 0.027 0.000 0.749 37 E HN 0.209 nan 8.360 nan 0.000 0.450 38 L N -0.022 121.148 121.223 -0.088 0.000 2.141 38 L HA -0.090 4.250 4.340 -0.000 0.000 0.209 38 L C 2.485 179.283 176.870 -0.121 0.000 1.094 38 L CA 1.028 55.793 54.840 -0.126 0.000 0.763 38 L CB -0.419 41.583 42.059 -0.095 0.000 0.908 38 L HN 0.238 nan 8.230 nan 0.000 0.437 39 G N -0.029 108.576 108.800 -0.325 0.000 2.394 39 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.215 39 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.215 39 G C 1.476 175.904 174.900 -0.786 0.000 1.165 39 G CA 0.225 44.853 45.100 -0.787 0.000 0.784 39 G HN 0.090 nan 8.290 nan 0.000 0.535 40 I N 0.569 120.772 120.570 -0.612 0.000 2.127 40 I HA -0.099 4.071 4.170 -0.000 0.000 0.241 40 I C 2.409 178.428 176.117 -0.163 0.000 1.075 40 I CA 0.502 61.622 61.300 -0.300 0.000 1.334 40 I CB -1.373 36.544 38.000 -0.137 0.000 1.040 40 I HN 0.203 nan 8.210 nan 0.000 0.405 41 F N 1.406 121.224 119.950 -0.220 0.000 2.065 41 F HA -0.261 4.266 4.527 -0.000 0.000 0.298 41 F C 2.430 178.100 175.800 -0.215 0.000 1.112 41 F CA 1.800 59.691 58.000 -0.183 0.000 1.212 41 F CB -0.423 38.453 39.000 -0.208 0.000 0.975 41 F HN -0.047 nan 8.300 nan 0.000 0.476 42 L N -0.090 121.071 121.223 -0.105 0.000 2.083 42 L HA -0.225 4.115 4.340 -0.000 0.000 0.209 42 L C 2.455 179.264 176.870 -0.101 0.000 1.083 42 L CA 1.595 56.352 54.840 -0.139 0.000 0.752 42 L CB -0.607 41.560 42.059 0.180 0.000 0.899 42 L HN 0.100 nan 8.230 nan 0.000 0.433 43 K N -1.011 119.334 120.400 -0.092 0.000 2.062 43 K HA -0.105 4.215 4.320 -0.000 0.000 0.205 43 K C 2.423 178.912 176.600 -0.184 0.000 1.051 43 K CA 1.246 57.456 56.287 -0.128 0.000 0.941 43 K CB -0.108 32.261 32.500 -0.219 0.000 0.719 43 K HN 0.044 nan 8.250 nan 0.000 0.440 44 S N 0.521 116.073 115.700 -0.247 0.000 2.368 44 S HA -0.104 4.366 4.470 -0.000 0.000 0.224 44 S C 1.922 176.321 174.600 -0.335 0.000 1.029 44 S CA 0.855 58.905 58.200 -0.249 0.000 0.988 44 S CB -0.142 62.926 63.200 -0.220 0.000 0.838 44 S HN 0.151 nan 8.310 nan 0.000 0.462 45 V N 1.611 121.178 119.914 -0.579 0.000 2.490 45 V HA -0.109 4.011 4.120 -0.000 0.000 0.250 45 V C 1.972 177.830 176.094 -0.393 0.000 1.061 45 V CA 1.631 63.547 62.300 -0.639 0.000 1.064 45 V CB -0.330 30.779 31.823 -1.190 0.000 0.670 45 V HN 0.463 nan 8.190 nan 0.000 0.461 46 L N -0.776 120.258 121.223 -0.315 0.000 2.049 46 L HA -0.076 4.264 4.340 -0.000 0.000 0.203 46 L C 2.692 179.502 176.870 -0.101 0.000 1.074 46 L CA 1.877 56.622 54.840 -0.158 0.000 0.749 46 L CB -0.652 41.369 42.059 -0.064 0.000 0.907 46 L HN 0.212 nan 8.230 nan 0.000 0.439 47 R N 0.182 120.621 120.500 -0.101 0.000 2.091 47 R HA -0.185 4.155 4.340 -0.000 0.000 0.238 47 R C 2.139 178.396 176.300 -0.073 0.000 1.136 47 R CA 1.455 57.511 56.100 -0.074 0.000 0.959 47 R CB 0.040 30.294 30.300 -0.077 0.000 0.856 47 R HN 0.243 nan 8.270 nan 0.000 0.437 48 E N 0.299 120.441 120.200 -0.096 0.000 2.204 48 E HA -0.085 4.265 4.350 -0.000 0.000 0.194 48 E C 0.463 177.026 176.600 -0.061 0.000 0.989 48 E CA 0.705 57.058 56.400 -0.078 0.000 0.824 48 E CB -0.118 29.526 29.700 -0.093 0.000 0.756 48 E HN 0.356 nan 8.360 nan 0.000 0.477 49 N N 1.261 119.921 118.700 -0.067 0.000 2.378 49 N HA 0.031 4.771 4.740 -0.000 0.000 0.243 49 N C -0.790 174.703 175.510 -0.030 0.000 1.137 49 N CA -0.042 52.983 53.050 -0.041 0.000 0.862 49 N CB -0.051 38.416 38.487 -0.034 0.000 1.116 49 N HN 0.112 nan 8.380 nan 0.000 0.499 50 N N -0.500 118.182 118.700 -0.031 0.000 2.740 50 N HA -0.191 4.549 4.740 -0.000 0.000 0.248 50 N C -0.894 174.606 175.510 -0.016 0.000 1.062 50 N CA 0.420 53.457 53.050 -0.022 0.000 0.704 50 N CB -1.645 36.832 38.487 -0.017 0.000 0.968 50 N HN 0.311 nan 8.380 nan 0.000 0.547 51 C N 0.731 120.020 119.300 -0.018 0.000 2.478 51 C HA 0.533 4.993 4.460 -0.000 0.000 0.334 51 C C 0.504 175.495 174.990 0.001 0.000 1.106 51 C CA -0.671 58.344 59.018 -0.005 0.000 1.363 51 C CB 0.651 28.391 27.740 -0.001 0.000 1.941 51 C HN 0.453 nan 8.230 nan 0.000 0.436 52 S N 5.881 121.586 115.700 0.008 0.000 2.525 52 S HA 0.225 4.695 4.470 -0.000 0.000 0.285 52 S C -1.297 173.330 174.600 0.046 0.000 1.283 52 S CA -0.510 57.698 58.200 0.012 0.000 1.072 52 S CB 0.880 64.085 63.200 0.008 0.000 0.867 52 S HN 0.748 nan 8.310 nan 0.000 0.492 53 P HA -0.050 nan 4.420 nan 0.000 0.225 53 P C 0.615 178.018 177.300 0.172 0.000 1.148 53 P CA 0.685 63.880 63.100 0.158 0.000 0.779 53 P CB 0.099 31.808 31.700 0.015 0.000 0.780 54 E N -1.384 118.860 120.200 0.074 0.000 2.502 54 E HA 0.034 4.384 4.350 -0.000 0.000 0.194 54 E C 0.698 177.341 176.600 0.072 0.000 1.062 54 E CA 0.798 57.236 56.400 0.064 0.000 0.867 54 E CB -0.853 28.858 29.700 0.019 0.000 0.888 54 E HN 0.301 nan 8.360 nan 0.000 0.510 55 T N 0.443 115.044 114.554 0.079 0.000 3.022 55 T HA 0.151 4.501 4.350 -0.000 0.000 0.250 55 T C 0.889 175.630 174.700 0.068 0.000 1.060 55 T CA -0.303 61.832 62.100 0.059 0.000 1.013 55 T CB 0.389 69.282 68.868 0.042 0.000 0.982 55 T HN 0.010 nan 8.240 nan 0.000 0.508 56 I N 3.144 123.778 120.570 0.106 0.000 2.505 56 I HA 0.216 4.386 4.170 -0.000 0.000 0.287 56 I C 1.137 177.298 176.117 0.074 0.000 1.104 56 I CA 0.158 61.504 61.300 0.077 0.000 1.387 56 I CB 0.546 38.576 38.000 0.050 0.000 1.404 56 I HN 0.103 nan 8.210 nan 0.000 0.528 57 R N 4.464 124.984 120.500 0.035 0.000 2.250 57 R HA 0.241 4.581 4.340 -0.000 0.000 0.194 57 R C 0.114 176.421 176.300 0.013 0.000 0.927 57 R CA 0.174 56.292 56.100 0.031 0.000 1.052 57 R CB 0.770 31.081 30.300 0.020 0.000 1.055 57 R HN 0.476 nan 8.270 nan 0.000 0.537 58 K N 1.071 121.466 120.400 -0.008 0.000 2.422 58 K HA 0.532 4.852 4.320 -0.000 0.000 0.251 58 K C -0.668 175.906 176.600 -0.042 0.000 0.933 58 K CA -0.585 55.690 56.287 -0.020 0.000 0.798 58 K CB 2.840 35.319 32.500 -0.033 0.000 1.238 58 K HN -0.116 nan 8.250 nan 0.000 0.428 59 I N 1.172 121.723 120.570 -0.032 0.000 2.582 59 I HA 0.448 4.618 4.170 -0.000 0.000 0.292 59 I C -0.819 175.314 176.117 0.028 0.000 1.066 59 I CA -0.911 60.361 61.300 -0.047 0.000 1.053 59 I CB 2.194 40.130 38.000 -0.107 0.000 1.241 59 I HN 0.603 nan 8.210 nan 0.000 0.421 60 A N 7.486 130.330 122.820 0.041 0.000 2.357 60 A HA 0.809 5.129 4.320 -0.000 0.000 0.295 60 A C -0.919 176.710 177.584 0.076 0.000 1.121 60 A CA -0.338 51.792 52.037 0.155 0.000 0.742 60 A CB 0.719 19.825 19.000 0.177 0.000 1.181 60 A HN 0.647 nan 8.150 nan 0.000 0.454 61 I N 2.644 123.229 120.570 0.024 0.000 2.355 61 I HA 0.329 4.499 4.170 -0.000 0.000 0.288 61 I C -0.016 176.056 176.117 -0.075 0.000 0.999 61 I CA -0.507 60.773 61.300 -0.033 0.000 1.163 61 I CB 1.536 39.507 38.000 -0.048 0.000 1.316 61 I HN 0.722 nan 8.210 nan 0.000 0.454 62 C N 6.070 125.347 119.300 -0.037 0.000 2.319 62 C HA 0.855 5.315 4.460 -0.000 0.000 0.335 62 C C 0.239 175.211 174.990 -0.030 0.000 1.274 62 C CA -0.173 58.817 59.018 -0.046 0.000 1.806 62 C CB 0.145 27.876 27.740 -0.015 0.000 2.329 62 C HN 0.853 nan 8.230 nan 0.000 0.524 63 S N 3.817 119.493 115.700 -0.040 0.000 2.575 63 S HA 0.567 5.037 4.470 -0.000 0.000 0.278 63 S C -0.612 173.976 174.600 -0.019 0.000 1.139 63 S CA -0.563 57.624 58.200 -0.021 0.000 0.954 63 S CB 1.548 64.733 63.200 -0.025 0.000 1.054 63 S HN 1.067 nan 8.310 nan 0.000 0.483 64 V N 2.172 122.084 119.914 -0.003 0.000 3.556 64 V HA 0.307 4.427 4.120 -0.000 0.000 0.287 64 V C -0.611 175.486 176.094 0.005 0.000 1.422 64 V CA 0.280 62.578 62.300 -0.003 0.000 1.038 64 V CB 0.708 32.532 31.823 0.002 0.000 0.850 64 V HN 0.803 nan 8.190 nan 0.000 0.437 65 V N 2.487 122.407 119.914 0.011 0.000 2.284 65 V HA 0.333 4.453 4.120 -0.000 0.000 0.274 65 V C -1.579 174.525 176.094 0.017 0.000 1.023 65 V CA -1.137 61.172 62.300 0.015 0.000 0.808 65 V CB 1.082 32.917 31.823 0.021 0.000 1.035 65 V HN 0.260 nan 8.190 nan 0.000 0.445 66 P HA -0.129 nan 4.420 nan 0.000 0.219 66 P C 1.321 178.642 177.300 0.036 0.000 1.146 66 P CA 0.986 64.097 63.100 0.019 0.000 0.808 66 P CB 0.312 32.020 31.700 0.013 0.000 0.779 67 Q N -1.171 118.649 119.800 0.035 0.000 2.369 67 Q HA -0.034 4.306 4.340 -0.000 0.000 0.206 67 Q C 1.772 177.810 176.000 0.063 0.000 0.963 67 Q CA 0.815 56.645 55.803 0.045 0.000 0.894 67 Q CB -0.662 28.095 28.738 0.032 0.000 0.965 67 Q HN 0.140 nan 8.270 nan 0.000 0.475 68 V N 0.380 120.327 119.914 0.055 0.000 3.052 68 V HA -0.119 4.001 4.120 -0.000 0.000 0.254 68 V C 0.954 177.084 176.094 0.060 0.000 1.100 68 V CA 1.182 63.517 62.300 0.058 0.000 1.112 68 V CB -0.169 31.683 31.823 0.049 0.000 0.738 68 V HN 0.268 nan 8.190 nan 0.000 0.469 69 D N -0.478 119.958 120.400 0.060 0.000 2.178 69 D HA -0.158 4.482 4.640 -0.000 0.000 0.202 69 D C 1.802 178.141 176.300 0.065 0.000 0.974 69 D CA 1.163 55.191 54.000 0.045 0.000 0.841 69 D CB -0.174 40.644 40.800 0.030 0.000 0.953 69 D HN 0.548 nan 8.370 nan 0.000 0.478 70 Y N 2.213 122.517 120.300 0.007 0.000 2.070 70 Y HA -0.260 4.290 4.550 -0.000 0.000 0.279 70 Y C 2.460 178.375 175.900 0.025 0.000 1.134 70 Y CA 2.392 60.499 58.100 0.012 0.000 1.113 70 Y CB -0.594 37.874 38.460 0.013 0.000 0.981 70 Y HN -0.002 nan 8.280 nan 0.000 0.487 71 S N 0.082 115.768 115.700 -0.024 0.000 2.423 71 S HA -0.186 4.284 4.470 -0.000 0.000 0.231 71 S C 1.897 176.450 174.600 -0.078 0.000 1.014 71 S CA 1.238 59.384 58.200 -0.090 0.000 0.965 71 S CB -0.956 62.297 63.200 0.088 0.000 0.785 71 S HN 0.506 nan 8.310 nan 0.000 0.495 72 L N 1.906 123.104 121.223 -0.041 0.000 2.179 72 L HA 0.224 4.563 4.340 -0.000 0.000 0.208 72 L C 2.534 179.383 176.870 -0.034 0.000 1.096 72 L CA 1.485 56.314 54.840 -0.020 0.000 0.779 72 L CB -0.521 41.538 42.059 -0.001 0.000 0.922 72 L HN 0.315 nan 8.230 nan 0.000 0.443 73 R N -1.118 119.332 120.500 -0.084 0.000 2.073 73 R HA -0.116 4.224 4.340 -0.000 0.000 0.229 73 R C 2.365 178.604 176.300 -0.102 0.000 1.120 73 R CA 1.533 57.580 56.100 -0.088 0.000 0.967 73 R CB -0.570 29.668 30.300 -0.104 0.000 0.862 73 R HN 0.407 nan 8.270 nan 0.000 0.436 74 S N -0.455 115.119 115.700 -0.211 0.000 2.423 74 S HA 0.000 4.470 4.470 -0.000 0.000 0.231 74 S C 1.823 176.420 174.600 -0.006 0.000 1.014 74 S CA 0.862 58.948 58.200 -0.190 0.000 0.965 74 S CB -0.160 62.799 63.200 -0.402 0.000 0.785 74 S HN 0.555 nan 8.310 nan 0.000 0.495 75 A N 0.040 122.894 122.820 0.057 0.000 1.930 75 A HA -0.070 4.250 4.320 -0.000 0.000 0.217 75 A C 2.387 180.170 177.584 0.331 0.000 1.175 75 A CA 1.507 53.679 52.037 0.225 0.000 0.627 75 A CB -1.150 17.928 19.000 0.129 0.000 0.815 75 A HN 0.713 nan 8.150 nan 0.000 0.443 76 C N -0.902 118.527 119.300 0.214 0.000 2.475 76 C HA 0.019 4.479 4.460 -0.000 0.000 0.279 76 C C 2.821 177.946 174.990 0.226 0.000 1.322 76 C CA 0.793 59.971 59.018 0.265 0.000 1.734 76 C CB -1.064 26.734 27.740 0.097 0.000 2.005 76 C HN 0.636 nan 8.230 nan 0.000 0.495 77 V N 0.635 120.615 119.914 0.109 0.000 2.427 77 V HA -0.156 3.964 4.120 -0.000 0.000 0.248 77 V C 2.311 178.419 176.094 0.024 0.000 1.051 77 V CA 2.279 64.613 62.300 0.057 0.000 1.048 77 V CB -0.808 31.020 31.823 0.009 0.000 0.666 77 V HN 0.556 nan 8.190 nan 0.000 0.456 78 K N -0.546 119.858 120.400 0.006 0.000 2.007 78 K HA -0.081 4.239 4.320 -0.000 0.000 0.206 78 K C 1.976 178.390 176.600 -0.309 0.000 1.047 78 K CA 2.029 58.209 56.287 -0.177 0.000 0.937 78 K CB -0.291 32.053 32.500 -0.259 0.000 0.718 78 K HN 0.595 nan 8.250 nan 0.000 0.438 79 Y N -1.792 118.485 120.300 -0.037 0.000 2.462 79 Y HA 0.160 4.710 4.550 0.000 0.000 0.261 79 Y C 0.752 176.352 175.900 -0.500 0.000 1.146 79 Y CA 0.039 57.994 58.100 -0.243 0.000 1.283 79 Y CB 0.626 38.917 38.460 -0.282 0.000 1.090 79 Y HN 0.015 nan 8.280 nan 0.000 0.526 80 F N -2.519 117.484 119.950 0.088 0.000 2.876 80 F HA 0.188 4.715 4.527 -0.000 0.000 0.344 80 F C 1.115 176.926 175.800 0.019 0.000 1.029 80 F CA -0.110 57.922 58.000 0.052 0.000 1.154 80 F CB 0.385 39.419 39.000 0.056 0.000 1.040 80 F HN -0.368 nan 8.300 nan 0.000 0.576 81 S N 1.485 117.272 115.700 0.144 0.000 3.641 81 S HA -0.199 4.271 4.470 -0.000 0.000 0.346 81 S C -0.217 174.438 174.600 0.093 0.000 1.074 81 S CA 0.358 58.604 58.200 0.078 0.000 1.026 81 S CB -1.805 61.416 63.200 0.036 0.000 0.908 81 S HN 0.288 nan 8.310 nan 0.000 0.479 82 I N 1.169 121.813 120.570 0.122 0.000 2.466 82 I HA 0.287 4.457 4.170 -0.000 0.000 0.289 82 I C -0.099 176.054 176.117 0.060 0.000 1.026 82 I CA -0.533 60.817 61.300 0.084 0.000 1.078 82 I CB 1.560 39.607 38.000 0.079 0.000 1.249 82 I HN 0.048 nan 8.210 nan 0.000 0.429 83 D N 8.838 129.262 120.400 0.040 0.000 2.365 83 D HA 0.222 4.862 4.640 -0.000 0.000 0.237 83 D C -2.190 174.129 176.300 0.032 0.000 1.190 83 D CA -1.186 52.830 54.000 0.028 0.000 0.867 83 D CB 1.218 42.032 40.800 0.023 0.000 1.050 83 D HN 0.200 nan 8.370 nan 0.000 0.491 84 P HA 0.092 nan 4.420 nan 0.000 0.272 84 P C -0.303 177.027 177.300 0.050 0.000 1.223 84 P CA -0.516 62.601 63.100 0.029 0.000 0.784 84 P CB 0.543 32.240 31.700 -0.005 0.000 0.923 85 F N 3.369 123.292 119.950 -0.044 0.000 2.456 85 F HA 0.274 4.801 4.527 -0.000 0.000 0.358 85 F C -0.751 175.022 175.800 -0.045 0.000 1.095 85 F CA -0.273 57.700 58.000 -0.045 0.000 1.216 85 F CB 0.305 39.271 39.000 -0.057 0.000 1.125 85 F HN 0.051 nan 8.300 nan 0.000 0.549 86 L N 8.119 128.778 121.223 -0.940 0.000 2.319 86 L HA 0.289 4.629 4.340 -0.000 0.000 0.281 86 L C -0.856 175.384 176.870 -1.049 0.000 1.005 86 L CA -1.001 53.380 54.840 -0.766 0.000 0.828 86 L CB 1.316 43.158 42.059 -0.361 0.000 1.227 86 L HN 0.651 nan 8.230 nan 0.000 0.415 87 L N 5.382 126.137 121.223 -0.781 0.000 2.536 87 L HA 0.211 4.551 4.340 -0.000 0.000 0.282 87 L C 0.112 176.839 176.870 -0.240 0.000 1.174 87 L CA 0.794 55.384 54.840 -0.416 0.000 0.989 87 L CB -0.117 41.879 42.059 -0.105 0.000 1.311 87 L HN 0.644 nan 8.230 nan 0.000 0.455 88 Q N 2.793 122.463 119.800 -0.216 0.000 2.572 88 Q HA 0.709 5.049 4.340 -0.000 0.000 0.284 88 Q C -0.435 175.511 176.000 -0.090 0.000 1.091 88 Q CA -1.024 54.693 55.803 -0.143 0.000 0.840 88 Q CB 1.597 30.246 28.738 -0.149 0.000 1.433 88 Q HN 0.690 nan 8.270 nan 0.000 0.471 89 A N 0.020 122.798 122.820 -0.070 0.000 2.537 89 A HA 0.404 4.724 4.320 -0.000 0.000 0.260 89 A C 0.953 178.516 177.584 -0.036 0.000 1.082 89 A CA 1.261 53.269 52.037 -0.048 0.000 0.765 89 A CB -1.107 17.871 19.000 -0.036 0.000 1.019 89 A HN 0.918 nan 8.150 nan 0.000 0.507 90 G N 1.190 109.975 108.800 -0.024 0.000 2.339 90 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.209 90 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.209 90 G C 0.619 175.522 174.900 0.005 0.000 1.015 90 G CA 0.317 45.412 45.100 -0.009 0.000 0.635 90 G HN 2.211 nan 8.290 nan 0.000 0.499 91 V N 0.352 120.272 119.914 0.011 0.000 3.139 91 V HA 0.569 4.689 4.120 -0.000 0.000 0.307 91 V C 0.856 176.984 176.094 0.057 0.000 1.095 91 V CA 0.191 62.526 62.300 0.059 0.000 1.160 91 V CB 1.170 33.066 31.823 0.123 0.000 1.003 91 V HN 0.827 nan 8.190 nan 0.000 0.489 92 K N 2.144 122.582 120.400 0.064 0.000 2.368 92 K HA 0.276 4.596 4.320 -0.000 0.000 0.282 92 K C 0.723 177.341 176.600 0.031 0.000 1.035 92 K CA 0.360 56.667 56.287 0.033 0.000 0.973 92 K CB 1.122 33.631 32.500 0.015 0.000 0.957 92 K HN 1.048 nan 8.250 nan 0.000 0.474 93 T N 0.111 114.673 114.554 0.014 0.000 2.955 93 T HA 0.230 4.580 4.350 -0.000 0.000 0.251 93 T C 1.248 175.949 174.700 0.001 0.000 1.002 93 T CA 0.306 62.408 62.100 0.005 0.000 0.970 93 T CB 0.137 68.998 68.868 -0.012 0.000 1.091 93 T HN 0.906 nan 8.240 nan 0.000 0.495 94 G N 1.581 110.384 108.800 0.004 0.000 2.136 94 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.242 94 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.242 94 G C -0.261 174.650 174.900 0.018 0.000 0.989 94 G CA 0.348 45.453 45.100 0.009 0.000 0.682 94 G HN 1.007 nan 8.290 nan 0.000 0.522 95 L N -3.370 117.865 121.223 0.021 0.000 2.491 95 L HA 0.768 5.108 4.340 -0.000 0.000 0.254 95 L C -0.425 176.470 176.870 0.043 0.000 1.048 95 L CA -1.557 53.306 54.840 0.038 0.000 0.855 95 L CB 1.242 43.336 42.059 0.058 0.000 1.466 95 L HN 0.031 nan 8.230 nan 0.000 0.409 96 N N -0.020 118.722 118.700 0.069 0.000 2.501 96 N HA 0.635 5.375 4.740 -0.000 0.000 0.245 96 N C -1.343 174.242 175.510 0.125 0.000 0.974 96 N CA -0.405 52.691 53.050 0.076 0.000 0.941 96 N CB 0.660 39.187 38.487 0.066 0.000 1.122 96 N HN 0.594 nan 8.380 nan 0.000 0.507 97 I N 3.282 123.917 120.570 0.108 0.000 2.337 97 I HA 0.113 4.283 4.170 -0.000 0.000 0.291 97 I C 0.984 177.221 176.117 0.201 0.000 1.046 97 I CA -0.274 61.126 61.300 0.166 0.000 1.324 97 I CB 1.229 39.246 38.000 0.027 0.000 1.409 97 I HN 0.411 nan 8.210 nan 0.000 0.494 98 K N 4.441 125.005 120.400 0.274 0.000 2.444 98 K HA 0.101 4.421 4.320 -0.000 0.000 0.193 98 K C -0.159 176.591 176.600 0.249 0.000 1.024 98 K CA 0.064 56.476 56.287 0.210 0.000 1.077 98 K CB -0.103 32.485 32.500 0.147 0.000 0.833 98 K HN 0.302 nan 8.250 nan 0.000 0.517 99 Y N 1.066 121.441 120.300 0.125 0.000 2.683 99 Y HA -0.111 4.439 4.550 -0.000 0.000 0.340 99 Y C 1.464 177.397 175.900 0.055 0.000 1.245 99 Y CA 0.380 58.536 58.100 0.094 0.000 1.485 99 Y CB 0.569 39.098 38.460 0.115 0.000 1.328 99 Y HN -0.076 nan 8.280 nan 0.000 0.603 100 R N 0.867 121.407 120.500 0.067 0.000 2.152 100 R HA -0.133 4.207 4.340 -0.000 0.000 0.232 100 R C -0.108 176.240 176.300 0.080 0.000 1.117 100 R CA 1.312 57.437 56.100 0.043 0.000 0.981 100 R CB -0.109 30.180 30.300 -0.018 0.000 0.870 100 R HN 0.468 nan 8.270 nan 0.000 0.451 101 N N -0.818 117.965 118.700 0.140 0.000 2.581 101 N HA 0.187 4.927 4.740 -0.000 0.000 0.279 101 N C -2.483 173.125 175.510 0.163 0.000 1.124 101 N CA -2.014 51.109 53.050 0.122 0.000 0.833 101 N CB 1.753 40.295 38.487 0.092 0.000 1.338 101 N HN -0.303 nan 8.380 nan 0.000 0.533 102 P HA -0.056 nan 4.420 nan 0.000 0.231 102 P C 0.900 178.186 177.300 -0.025 0.000 1.158 102 P CA 0.455 63.577 63.100 0.036 0.000 0.763 102 P CB 0.450 32.160 31.700 0.017 0.000 0.805 103 V N -0.335 119.584 119.914 0.009 0.000 2.871 103 V HA -0.131 3.989 4.120 -0.000 0.000 0.256 103 V C 2.208 178.300 176.094 -0.004 0.000 1.082 103 V CA 1.402 63.696 62.300 -0.009 0.000 1.105 103 V CB -0.903 30.923 31.823 0.004 0.000 0.713 103 V HN 0.191 nan 8.190 nan 0.000 0.473 104 E N -0.041 120.187 120.200 0.046 0.000 2.204 104 E HA -0.081 4.269 4.350 -0.000 0.000 0.194 104 E C 0.651 177.241 176.600 -0.016 0.000 0.989 104 E CA 0.425 56.874 56.400 0.083 0.000 0.824 104 E CB 0.184 30.034 29.700 0.250 0.000 0.756 104 E HN 0.428 nan 8.360 nan 0.000 0.477 105 V N 1.520 121.322 119.914 -0.186 0.000 2.555 105 V HA 0.151 4.271 4.120 -0.000 0.000 0.286 105 V C 0.830 176.795 176.094 -0.215 0.000 1.044 105 V CA -0.212 61.877 62.300 -0.352 0.000 1.026 105 V CB 1.008 32.439 31.823 -0.654 0.000 0.981 105 V HN 0.113 nan 8.190 nan 0.000 0.480 106 G N 2.878 111.583 108.800 -0.158 0.000 2.483 106 G HA2 0.396 4.356 3.960 -0.000 0.000 0.248 106 G HA3 0.396 4.356 3.960 -0.000 0.000 0.248 106 G C 1.017 175.841 174.900 -0.127 0.000 1.248 106 G CA 0.075 45.113 45.100 -0.103 0.000 0.838 106 G HN 1.081 nan 8.290 nan 0.000 0.566 107 A N 1.352 124.116 122.820 -0.093 0.000 1.972 107 A HA -0.091 4.229 4.320 -0.000 0.000 0.219 107 A C 2.030 179.576 177.584 -0.064 0.000 1.169 107 A CA 2.137 54.122 52.037 -0.087 0.000 0.635 107 A CB -0.310 18.647 19.000 -0.073 0.000 0.810 107 A HN 0.687 nan 8.150 nan 0.000 0.446 108 D N -0.547 119.827 120.400 -0.042 0.000 2.183 108 D HA -0.149 4.491 4.640 -0.000 0.000 0.203 108 D C 1.802 178.094 176.300 -0.013 0.000 0.969 108 D CA 0.802 54.794 54.000 -0.013 0.000 0.842 108 D CB -0.413 40.390 40.800 0.005 0.000 0.957 108 D HN 0.260 nan 8.370 nan 0.000 0.484 109 R N 0.488 120.964 120.500 -0.040 0.000 2.062 109 R HA 0.127 4.467 4.340 -0.000 0.000 0.229 109 R C 2.642 178.905 176.300 -0.062 0.000 1.128 109 R CA 0.468 56.555 56.100 -0.021 0.000 0.960 109 R CB -0.968 29.308 30.300 -0.041 0.000 0.855 109 R HN 0.340 nan 8.270 nan 0.000 0.432 110 I N 1.030 121.498 120.570 -0.169 0.000 2.226 110 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 110 I C 2.522 178.603 176.117 -0.060 0.000 1.100 110 I CA 1.378 62.574 61.300 -0.173 0.000 1.374 110 I CB -0.502 37.375 38.000 -0.204 0.000 1.057 110 I HN 0.087 nan 8.210 nan 0.000 0.413 111 A N 1.049 123.848 122.820 -0.035 0.000 1.908 111 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 111 A C 2.106 179.697 177.584 0.012 0.000 1.181 111 A CA 2.015 54.047 52.037 -0.008 0.000 0.627 111 A CB -0.700 18.299 19.000 -0.001 0.000 0.818 111 A HN 0.425 nan 8.150 nan 0.000 0.445 112 N N 0.208 118.926 118.700 0.030 0.000 2.166 112 N HA -0.091 4.649 4.740 -0.000 0.000 0.186 112 N C 1.864 177.426 175.510 0.086 0.000 1.019 112 N CA 1.496 54.582 53.050 0.060 0.000 0.856 112 N CB -0.479 38.047 38.487 0.065 0.000 0.993 112 N HN 0.482 nan 8.380 nan 0.000 0.426 113 A N 0.849 123.727 122.820 0.096 0.000 1.968 113 A HA 0.011 4.331 4.320 -0.000 0.000 0.217 113 A C 2.315 179.957 177.584 0.096 0.000 1.169 113 A CA 0.593 52.709 52.037 0.132 0.000 0.638 113 A CB -0.439 18.677 19.000 0.193 0.000 0.812 113 A HN 0.171 nan 8.150 nan 0.000 0.446 114 I N -0.245 120.356 120.570 0.051 0.000 2.202 114 I HA -0.263 3.907 4.170 -0.000 0.000 0.242 114 I C 2.953 179.095 176.117 0.043 0.000 1.091 114 I CA 1.144 62.463 61.300 0.030 0.000 1.368 114 I CB -0.251 37.741 38.000 -0.013 0.000 1.058 114 I HN 0.337 nan 8.210 nan 0.000 0.410 115 A N 0.494 123.334 122.820 0.032 0.000 1.930 115 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 115 A C 2.497 180.143 177.584 0.103 0.000 1.175 115 A CA 1.733 53.794 52.037 0.039 0.000 0.627 115 A CB -0.792 18.223 19.000 0.024 0.000 0.815 115 A HN 0.429 nan 8.150 nan 0.000 0.443 116 A N -0.164 122.734 122.820 0.130 0.000 1.873 116 A HA -0.085 4.235 4.320 -0.000 0.000 0.215 116 A C 2.406 180.102 177.584 0.187 0.000 1.186 116 A CA 2.395 54.549 52.037 0.196 0.000 0.616 116 A CB -1.407 17.712 19.000 0.198 0.000 0.823 116 A HN 0.785 nan 8.150 nan 0.000 0.442 117 T N -3.348 111.292 114.554 0.144 0.000 3.051 117 T HA -0.128 4.222 4.350 -0.000 0.000 0.269 117 T C 1.614 176.363 174.700 0.081 0.000 1.127 117 T CA 1.698 63.867 62.100 0.115 0.000 1.107 117 T CB -0.429 68.497 68.868 0.097 0.000 0.898 117 T HN 0.695 nan 8.240 nan 0.000 0.517 118 H N 0.931 119.990 119.070 -0.017 0.000 2.329 118 H HA 0.253 4.809 4.556 -0.000 0.000 0.306 118 H C 2.428 177.671 175.328 -0.143 0.000 1.062 118 H CA 1.556 57.563 56.048 -0.067 0.000 1.364 118 H CB -0.243 29.474 29.762 -0.075 0.000 1.409 118 H HN 0.268 nan 8.280 nan 0.000 0.519 119 S N -0.643 114.953 115.700 -0.173 0.000 2.402 119 S HA -0.003 4.467 4.470 -0.000 0.000 0.229 119 S C -0.484 173.568 174.600 -0.913 0.000 1.021 119 S CA 0.825 58.672 58.200 -0.588 0.000 0.974 119 S CB 0.042 62.820 63.200 -0.704 0.000 0.800 119 S HN 0.344 nan 8.310 nan 0.000 0.484 120 F N 0.108 120.045 119.950 -0.020 0.000 2.769 120 F HA 0.388 4.914 4.527 -0.000 0.000 0.358 120 F C -2.269 173.526 175.800 -0.008 0.000 1.285 120 F CA -2.244 55.748 58.000 -0.014 0.000 1.199 120 F CB 1.033 40.044 39.000 0.018 0.000 1.558 120 F HN -0.087 nan 8.300 nan 0.000 0.583 121 P HA -0.137 nan 4.420 nan 0.000 0.213 121 P C 0.157 177.501 177.300 0.072 0.000 1.170 121 P CA 1.709 64.831 63.100 0.036 0.000 0.902 121 P CB 0.206 31.896 31.700 -0.016 0.000 0.789 122 N N -1.255 117.496 118.700 0.084 0.000 2.380 122 N HA 0.124 4.864 4.740 -0.000 0.000 0.255 122 N C -0.289 175.286 175.510 0.109 0.000 1.158 122 N CA -0.135 52.984 53.050 0.115 0.000 0.878 122 N CB 0.113 38.660 38.487 0.100 0.000 1.138 122 N HN 0.248 nan 8.380 nan 0.000 0.509 123 Q N 0.407 120.259 119.800 0.087 0.000 2.337 123 Q HA 0.308 4.648 4.340 -0.000 0.000 0.266 123 Q C -0.772 175.203 176.000 -0.042 0.000 1.023 123 Q CA -0.861 54.943 55.803 0.001 0.000 0.829 123 Q CB 1.635 30.374 28.738 0.001 0.000 1.306 123 Q HN 0.253 nan 8.270 nan 0.000 0.449 124 N N 2.890 121.462 118.700 -0.215 0.000 2.447 124 N HA 0.144 4.884 4.740 -0.000 0.000 0.263 124 N C -0.633 174.628 175.510 -0.415 0.000 1.226 124 N CA 0.711 53.454 53.050 -0.511 0.000 0.906 124 N CB 0.670 38.414 38.487 -1.239 0.000 1.060 124 N HN 0.423 nan 8.380 nan 0.000 0.468 125 I N 2.805 123.257 120.570 -0.198 0.000 2.545 125 I HA 0.400 4.570 4.170 -0.000 0.000 0.292 125 I C -0.014 176.157 176.117 0.091 0.000 1.040 125 I CA -0.762 60.513 61.300 -0.042 0.000 1.068 125 I CB 1.821 39.853 38.000 0.054 0.000 1.251 125 I HN 0.213 nan 8.210 nan 0.000 0.424 126 I N 6.081 126.705 120.570 0.089 0.000 2.321 126 I HA 0.336 4.506 4.170 -0.000 0.000 0.291 126 I C -0.499 175.664 176.117 0.078 0.000 0.998 126 I CA -0.834 60.544 61.300 0.131 0.000 1.227 126 I CB 1.531 39.626 38.000 0.159 0.000 1.368 126 I HN 0.163 nan 8.210 nan 0.000 0.466 127 V N 7.631 127.583 119.914 0.064 0.000 2.350 127 V HA 0.389 4.509 4.120 -0.000 0.000 0.276 127 V C 0.103 176.144 176.094 -0.089 0.000 1.028 127 V CA -0.438 61.873 62.300 0.019 0.000 0.860 127 V CB 1.222 33.079 31.823 0.056 0.000 0.990 127 V HN 0.465 nan 8.190 nan 0.000 0.453 128 I N 3.978 124.438 120.570 -0.183 0.000 2.321 128 I HA 0.392 4.562 4.170 -0.000 0.000 0.291 128 I C -0.153 175.759 176.117 -0.342 0.000 0.998 128 I CA -0.170 60.844 61.300 -0.477 0.000 1.227 128 I CB 1.184 38.806 38.000 -0.629 0.000 1.368 128 I HN 0.437 nan 8.210 nan 0.000 0.466 129 D N 6.637 126.817 120.400 -0.366 0.000 2.373 129 D HA 0.254 4.894 4.640 -0.000 0.000 0.227 129 D C -0.752 175.404 176.300 -0.240 0.000 1.091 129 D CA -0.474 53.420 54.000 -0.176 0.000 0.840 129 D CB 0.735 41.482 40.800 -0.088 0.000 1.060 129 D HN 0.216 nan 8.370 nan 0.000 0.502 130 F N 2.885 122.787 119.950 -0.080 0.000 2.626 130 F HA 0.375 4.902 4.527 0.000 0.000 0.353 130 F C 1.304 177.154 175.800 0.084 0.000 1.230 130 F CA -0.284 57.738 58.000 0.037 0.000 1.298 130 F CB 0.823 39.902 39.000 0.130 0.000 1.670 130 F HN 0.294 nan 8.300 nan 0.000 0.633 131 G N 0.008 108.902 108.800 0.158 0.000 3.135 131 G HA2 0.172 4.132 3.960 -0.000 0.000 0.159 131 G HA3 0.172 4.132 3.960 -0.000 0.000 0.159 131 G C 0.945 175.929 174.900 0.140 0.000 1.244 131 G CA -0.166 44.989 45.100 0.092 0.000 0.965 131 G HN 0.187 nan 8.290 nan 0.000 0.599 132 T N 1.002 115.601 114.554 0.074 0.000 2.624 132 T HA 0.045 4.394 4.350 -0.000 0.000 0.268 132 T C 1.184 175.940 174.700 0.093 0.000 1.041 132 T CA 1.752 63.900 62.100 0.079 0.000 1.159 132 T CB -0.391 68.496 68.868 0.032 0.000 0.863 132 T HN 0.794 nan 8.240 nan 0.000 0.434 133 A N 0.684 123.542 122.820 0.063 0.000 2.311 133 A HA 0.602 4.922 4.320 -0.000 0.000 0.334 133 A C -0.035 177.558 177.584 0.014 0.000 1.139 133 A CA -0.648 51.419 52.037 0.050 0.000 0.830 133 A CB 0.970 19.992 19.000 0.037 0.000 1.234 133 A HN 0.178 nan 8.150 nan 0.000 0.483 134 T N 2.276 116.817 114.554 -0.021 0.000 2.747 134 T HA 0.476 4.826 4.350 -0.000 0.000 0.301 134 T C 0.482 175.065 174.700 -0.195 0.000 0.952 134 T CA 0.189 62.173 62.100 -0.194 0.000 0.983 134 T CB -0.019 68.706 68.868 -0.238 0.000 0.930 134 T HN 0.900 nan 8.240 nan 0.000 0.494 135 T N 0.625 115.002 114.554 -0.295 0.000 2.943 135 T HA 0.766 5.116 4.350 -0.000 0.000 0.284 135 T C -0.729 173.724 174.700 -0.412 0.000 1.015 135 T CA -0.767 61.237 62.100 -0.160 0.000 1.042 135 T CB 0.735 69.570 68.868 -0.054 0.000 1.055 135 T HN 0.289 nan 8.240 nan 0.000 0.500 136 F N 0.395 120.301 119.950 -0.073 0.000 2.579 136 F HA 0.531 5.057 4.527 -0.000 0.000 0.325 136 F C -0.341 175.437 175.800 -0.037 0.000 1.162 136 F CA -0.934 57.024 58.000 -0.069 0.000 0.946 136 F CB 1.692 40.647 39.000 -0.074 0.000 1.211 136 F HN 0.715 nan 8.300 nan 0.000 0.447 137 C N 3.293 122.648 119.300 0.093 0.000 2.316 137 C HA 0.782 5.242 4.460 -0.000 0.000 0.324 137 C C 0.311 175.305 174.990 0.006 0.000 1.226 137 C CA -0.889 58.140 59.018 0.018 0.000 1.450 137 C CB 0.245 28.031 27.740 0.075 0.000 2.123 137 C HN 0.895 nan 8.230 nan 0.000 0.454 138 A N 4.885 127.658 122.820 -0.078 0.000 2.347 138 A HA 0.741 5.060 4.320 -0.000 0.000 0.287 138 A C -0.482 177.116 177.584 0.024 0.000 1.199 138 A CA 0.049 52.088 52.037 0.004 0.000 0.851 138 A CB -0.089 18.783 19.000 -0.213 0.000 1.118 138 A HN 0.829 nan 8.150 nan 0.000 0.525 139 I N 2.736 123.471 120.570 0.274 0.000 2.447 139 I HA 0.278 4.448 4.170 -0.000 0.000 0.287 139 I C 0.629 176.943 176.117 0.329 0.000 1.023 139 I CA -0.234 61.207 61.300 0.235 0.000 1.083 139 I CB 2.207 40.318 38.000 0.186 0.000 1.245 139 I HN 0.671 nan 8.210 nan 0.000 0.434 140 S N 4.433 120.328 115.700 0.325 0.000 2.632 140 S HA 0.182 4.652 4.470 -0.000 0.000 0.267 140 S C 1.299 175.984 174.600 0.142 0.000 1.276 140 S CA -0.306 58.083 58.200 0.314 0.000 0.998 140 S CB 0.668 64.085 63.200 0.361 0.000 0.953 140 S HN 0.811 nan 8.310 nan 0.000 0.547 141 H N 1.033 120.107 119.070 0.006 0.000 2.521 141 H HA 0.121 4.677 4.556 -0.000 0.000 0.286 141 H C 0.471 175.818 175.328 0.030 0.000 1.034 141 H CA 1.007 57.053 56.048 -0.004 0.000 1.278 141 H CB -0.290 29.449 29.762 -0.038 0.000 1.386 141 H HN 0.673 nan 8.280 nan 0.000 0.567 142 K N 1.209 121.303 120.400 -0.511 0.000 2.596 142 K HA 0.092 4.412 4.320 -0.000 0.000 0.211 142 K C 0.054 176.594 176.600 -0.100 0.000 1.046 142 K CA -0.170 55.912 56.287 -0.341 0.000 1.202 142 K CB 0.397 32.690 32.500 -0.345 0.000 0.925 142 K HN 0.144 nan 8.250 nan 0.000 0.486 143 K N -0.387 119.997 120.400 -0.027 0.000 3.069 143 K HA -0.218 4.102 4.320 -0.000 0.000 0.267 143 K C -0.523 176.122 176.600 0.076 0.000 1.082 143 K CA 0.435 56.747 56.287 0.042 0.000 0.782 143 K CB -1.495 31.025 32.500 0.032 0.000 1.230 143 K HN 0.383 nan 8.250 nan 0.000 0.488 144 A N 0.921 123.795 122.820 0.089 0.000 2.301 144 A HA 0.375 4.695 4.320 -0.000 0.000 0.298 144 A C -0.704 176.987 177.584 0.179 0.000 1.185 144 A CA -0.381 51.730 52.037 0.123 0.000 0.830 144 A CB 0.253 19.311 19.000 0.098 0.000 1.112 144 A HN 0.330 nan 8.150 nan 0.000 0.508 145 Y N 3.833 124.178 120.300 0.074 0.000 2.535 145 Y HA 0.400 4.950 4.550 -0.000 0.000 0.349 145 Y C 0.419 176.382 175.900 0.105 0.000 0.992 145 Y CA -0.295 57.852 58.100 0.078 0.000 1.248 145 Y CB 0.447 38.925 38.460 0.030 0.000 1.124 145 Y HN 0.601 nan 8.280 nan 0.000 0.520 146 L N 5.042 126.151 121.223 -0.191 0.000 2.354 146 L HA 0.388 4.728 4.340 -0.000 0.000 0.212 146 L C 1.354 178.154 176.870 -0.117 0.000 1.091 146 L CA 0.709 55.489 54.840 -0.100 0.000 0.828 146 L CB -0.344 41.643 42.059 -0.121 0.000 0.973 146 L HN 0.900 nan 8.230 nan 0.000 0.461 147 G N -1.144 107.442 108.800 -0.358 0.000 2.236 147 G HA2 0.349 4.309 3.960 -0.000 0.000 0.231 147 G HA3 0.349 4.309 3.960 -0.000 0.000 0.231 147 G C -0.415 174.414 174.900 -0.118 0.000 1.334 147 G CA -0.314 44.748 45.100 -0.062 0.000 1.137 147 G HN 0.467 nan 8.290 nan 0.000 0.482 148 G N -1.535 107.290 108.800 0.042 0.000 2.441 148 G HA2 0.747 4.707 3.960 -0.000 0.000 0.222 148 G HA3 0.747 4.707 3.960 -0.000 0.000 0.222 148 G C -0.563 174.383 174.900 0.075 0.000 1.254 148 G CA 1.299 46.424 45.100 0.041 0.000 0.959 148 G HN 2.505 nan 8.290 nan 0.000 0.474 149 A N -0.914 121.976 122.820 0.118 0.000 2.527 149 A HA 0.898 5.218 4.320 -0.000 0.000 0.293 149 A C -1.335 176.358 177.584 0.182 0.000 1.117 149 A CA -0.336 51.758 52.037 0.094 0.000 0.723 149 A CB 1.799 20.777 19.000 -0.037 0.000 1.313 149 A HN 1.908 nan 8.150 nan 0.000 0.411 150 I N 1.041 121.689 120.570 0.130 0.000 2.548 150 I HA 0.538 4.708 4.170 -0.000 0.000 0.287 150 I C -1.808 174.367 176.117 0.096 0.000 1.103 150 I CA -0.576 60.801 61.300 0.129 0.000 1.049 150 I CB 1.060 39.117 38.000 0.096 0.000 1.232 150 I HN 0.643 nan 8.210 nan 0.000 0.429 151 L N 8.550 129.841 121.223 0.113 0.000 2.334 151 L HA 0.682 5.022 4.340 -0.000 0.000 0.270 151 L C -2.190 174.715 176.870 0.058 0.000 1.018 151 L CA -1.908 52.979 54.840 0.078 0.000 0.811 151 L CB 2.125 44.244 42.059 0.101 0.000 1.271 151 L HN 0.419 nan 8.230 nan 0.000 0.443 152 P HA 0.070 nan 4.420 nan 0.000 0.271 152 P C -0.298 177.038 177.300 0.060 0.000 1.218 152 P CA -0.193 62.938 63.100 0.050 0.000 0.780 152 P CB 0.651 32.376 31.700 0.042 0.000 0.901 153 G N 1.411 110.262 108.800 0.086 0.000 2.634 153 G HA2 0.188 4.148 3.960 -0.000 0.000 0.255 153 G HA3 0.188 4.148 3.960 -0.000 0.000 0.255 153 G C 1.014 175.959 174.900 0.075 0.000 1.205 153 G CA -0.572 44.608 45.100 0.134 0.000 0.884 153 G HN 0.325 nan 8.290 nan 0.000 0.549 154 L N -0.286 120.918 121.223 -0.031 0.000 2.043 154 L HA -0.090 4.250 4.340 -0.000 0.000 0.212 154 L C 2.926 179.698 176.870 -0.163 0.000 1.075 154 L CA 1.684 56.375 54.840 -0.247 0.000 0.752 154 L CB -0.627 40.982 42.059 -0.751 0.000 0.891 154 L HN 0.580 nan 8.230 nan 0.000 0.432 155 R N -0.177 120.314 120.500 -0.015 0.000 2.075 155 R HA -0.062 4.278 4.340 -0.000 0.000 0.232 155 R C 2.141 178.494 176.300 0.089 0.000 1.126 155 R CA 1.350 57.531 56.100 0.135 0.000 0.963 155 R CB -0.447 30.071 30.300 0.364 0.000 0.858 155 R HN 0.279 nan 8.270 nan 0.000 0.435 156 L N -0.246 121.032 121.223 0.092 0.000 2.141 156 L HA -0.084 4.256 4.340 -0.000 0.000 0.209 156 L C 2.159 179.053 176.870 0.040 0.000 1.094 156 L CA 1.275 56.152 54.840 0.061 0.000 0.763 156 L CB -0.404 41.691 42.059 0.061 0.000 0.908 156 L HN 0.223 nan 8.230 nan 0.000 0.437 157 S N 0.350 116.069 115.700 0.032 0.000 2.356 157 S HA -0.153 4.317 4.470 -0.000 0.000 0.223 157 S C 2.207 176.819 174.600 0.020 0.000 1.032 157 S CA 1.309 59.523 58.200 0.023 0.000 1.005 157 S CB -0.233 62.976 63.200 0.016 0.000 0.867 157 S HN 0.500 nan 8.310 nan 0.000 0.449 158 A N 1.891 124.719 122.820 0.014 0.000 1.897 158 A HA -0.112 4.208 4.320 -0.000 0.000 0.215 158 A C 1.812 179.409 177.584 0.023 0.000 1.181 158 A CA 1.459 53.505 52.037 0.016 0.000 0.620 158 A CB -0.591 18.414 19.000 0.009 0.000 0.821 158 A HN 0.324 nan 8.150 nan 0.000 0.443 159 D N 0.137 120.554 120.400 0.028 0.000 2.178 159 D HA -0.033 4.607 4.640 -0.000 0.000 0.202 159 D C 2.184 178.497 176.300 0.023 0.000 0.974 159 D CA 1.332 55.349 54.000 0.027 0.000 0.841 159 D CB -0.292 40.527 40.800 0.032 0.000 0.953 159 D HN 0.415 nan 8.370 nan 0.000 0.478 160 A N 0.611 123.445 122.820 0.023 0.000 1.933 160 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 160 A C 2.368 179.963 177.584 0.018 0.000 1.175 160 A CA 0.768 52.817 52.037 0.020 0.000 0.628 160 A CB -0.604 18.408 19.000 0.021 0.000 0.814 160 A HN 0.201 nan 8.150 nan 0.000 0.444 161 L N 0.191 121.425 121.223 0.019 0.000 2.072 161 L HA -0.147 4.192 4.340 -0.000 0.000 0.205 161 L C 2.970 179.850 176.870 0.016 0.000 1.079 161 L CA 1.600 56.450 54.840 0.018 0.000 0.752 161 L CB -0.410 41.661 42.059 0.020 0.000 0.906 161 L HN 0.595 nan 8.230 nan 0.000 0.436 162 S N -0.817 114.893 115.700 0.017 0.000 2.414 162 S HA -0.120 4.350 4.470 -0.000 0.000 0.227 162 S C 1.871 176.479 174.600 0.014 0.000 1.022 162 S CA 0.513 58.722 58.200 0.015 0.000 0.958 162 S CB -0.126 63.084 63.200 0.016 0.000 0.797 162 S HN 0.309 nan 8.310 nan 0.000 0.493 163 K N 1.443 121.852 120.400 0.014 0.000 2.305 163 K HA 0.216 4.536 4.320 -0.000 0.000 0.199 163 K C 0.817 177.424 176.600 0.011 0.000 1.047 163 K CA 0.656 56.950 56.287 0.012 0.000 0.976 163 K CB 0.032 32.539 32.500 0.013 0.000 0.765 163 K HN 0.376 nan 8.250 nan 0.000 0.474 164 N N 0.464 119.171 118.700 0.012 0.000 2.275 164 N HA 0.066 4.806 4.740 -0.000 0.000 0.236 164 N C -0.909 174.607 175.510 0.010 0.000 1.154 164 N CA 0.246 53.303 53.050 0.011 0.000 0.866 164 N CB 1.560 40.053 38.487 0.011 0.000 1.093 164 N HN -0.069 nan 8.380 nan 0.000 0.515 165 T N -0.459 114.101 114.554 0.011 0.000 3.032 165 T HA 0.340 4.690 4.350 -0.000 0.000 0.312 165 T C 0.912 175.617 174.700 0.010 0.000 1.078 165 T CA -0.581 61.525 62.100 0.010 0.000 1.028 165 T CB 2.311 71.186 68.868 0.011 0.000 1.091 165 T HN 0.023 nan 8.240 nan 0.000 0.457 166 A N 2.148 124.973 122.820 0.009 0.000 1.969 166 A HA 0.002 4.322 4.320 -0.000 0.000 0.218 166 A C 1.976 179.565 177.584 0.008 0.000 1.169 166 A CA 1.226 53.268 52.037 0.008 0.000 0.635 166 A CB -0.231 18.773 19.000 0.007 0.000 0.810 166 A HN 0.720 nan 8.150 nan 0.000 0.445 167 K N -1.031 119.374 120.400 0.009 0.000 2.284 167 K HA 0.258 4.578 4.320 -0.000 0.000 0.198 167 K C -0.239 176.368 176.600 0.010 0.000 1.048 167 K CA -0.080 56.213 56.287 0.009 0.000 0.987 167 K CB 0.007 32.513 32.500 0.009 0.000 0.800 167 K HN 0.371 nan 8.250 nan 0.000 0.486 168 L N 4.058 125.288 121.223 0.011 0.000 2.319 168 L HA 0.175 4.515 4.340 -0.000 0.000 0.280 168 L C -2.141 174.737 176.870 0.013 0.000 1.099 168 L CA -1.878 52.969 54.840 0.013 0.000 0.828 168 L CB 0.396 42.464 42.059 0.014 0.000 1.150 168 L HN -0.031 nan 8.230 nan 0.000 0.442 169 P HA 0.227 nan 4.420 nan 0.000 0.281 169 P C -0.869 176.440 177.300 0.015 0.000 1.264 169 P CA -0.686 62.422 63.100 0.013 0.000 0.824 169 P CB 1.442 33.149 31.700 0.012 0.000 1.092 170 S N -0.075 115.634 115.700 0.016 0.000 2.601 170 S HA 0.527 4.997 4.470 -0.000 0.000 0.271 170 S C -0.037 174.574 174.600 0.018 0.000 1.305 170 S CA -0.510 57.701 58.200 0.018 0.000 1.022 170 S CB 0.801 64.013 63.200 0.020 0.000 0.940 170 S HN 0.423 nan 8.310 nan 0.000 0.525 171 V N 1.224 121.150 119.914 0.020 0.000 3.087 171 V HA 0.424 4.544 4.120 -0.000 0.000 0.306 171 V C -1.458 174.648 176.094 0.021 0.000 1.187 171 V CA -1.007 61.303 62.300 0.017 0.000 0.999 171 V CB 2.379 34.211 31.823 0.014 0.000 1.049 171 V HN 1.073 nan 8.190 nan 0.000 0.431 172 E N 4.680 124.890 120.200 0.018 0.000 2.354 172 E HA 0.350 4.700 4.350 -0.000 0.000 0.269 172 E C -0.513 176.094 176.600 0.011 0.000 1.036 172 E CA -0.263 56.151 56.400 0.024 0.000 0.876 172 E CB 0.511 30.221 29.700 0.017 0.000 1.009 172 E HN 0.361 nan 8.360 nan 0.000 0.416 173 I N 4.497 125.082 120.570 0.026 0.000 2.278 173 I HA 0.188 4.358 4.170 -0.000 0.000 0.296 173 I C 0.059 176.164 176.117 -0.021 0.000 1.121 173 I CA -0.206 61.086 61.300 -0.013 0.000 1.267 173 I CB -1.424 36.539 38.000 -0.063 0.000 1.447 173 I HN 0.517 nan 8.210 nan 0.000 0.509 174 I N 2.585 123.115 120.570 -0.067 0.000 2.693 174 I HA 0.535 4.705 4.170 -0.000 0.000 0.303 174 I C 0.195 176.155 176.117 -0.262 0.000 1.025 174 I CA -1.125 60.102 61.300 -0.122 0.000 1.086 174 I CB 1.754 39.691 38.000 -0.105 0.000 1.268 174 I HN 0.308 nan 8.210 nan 0.000 0.440 175 K N 2.880 123.057 120.400 -0.372 0.000 2.416 175 K HA 0.276 4.596 4.320 -0.000 0.000 0.283 175 K C -0.723 175.476 176.600 -0.668 0.000 1.037 175 K CA 0.015 55.839 56.287 -0.773 0.000 0.995 175 K CB 0.474 32.644 32.500 -0.551 0.000 0.938 175 K HN 0.839 nan 8.250 nan 0.000 0.475 176 T N 3.373 117.369 114.554 -0.931 0.000 2.895 176 T HA 0.222 4.572 4.350 -0.000 0.000 0.283 176 T C 0.358 174.938 174.700 -0.201 0.000 1.014 176 T CA -0.881 60.984 62.100 -0.392 0.000 1.037 176 T CB 1.625 70.392 68.868 -0.168 0.000 1.006 176 T HN 0.537 nan 8.240 nan 0.000 0.468 177 E N 0.797 120.995 120.200 -0.003 0.000 2.526 177 E HA 0.144 4.494 4.350 -0.000 0.000 0.208 177 E C 0.554 177.234 176.600 0.132 0.000 0.997 177 E CA 0.069 56.529 56.400 0.098 0.000 0.961 177 E CB 0.731 30.444 29.700 0.022 0.000 1.030 177 E HN 0.698 nan 8.360 nan 0.000 0.483 178 S N -0.764 115.017 115.700 0.136 0.000 2.599 178 S HA 0.394 4.864 4.470 -0.000 0.000 0.287 178 S C 0.814 175.474 174.600 0.101 0.000 1.105 178 S CA -0.512 57.728 58.200 0.067 0.000 0.899 178 S CB 1.972 65.191 63.200 0.031 0.000 1.100 178 S HN -0.135 nan 8.310 nan 0.000 0.482 179 V N -0.472 119.438 119.914 -0.006 0.000 3.379 179 V HA 0.329 4.448 4.120 -0.000 0.000 0.249 179 V C 0.556 176.666 176.094 0.027 0.000 1.184 179 V CA 0.115 62.422 62.300 0.011 0.000 1.106 179 V CB -0.344 31.418 31.823 -0.102 0.000 0.826 179 V HN 0.676 nan 8.190 nan 0.000 0.465 180 V N 3.489 123.408 119.914 0.008 0.000 2.229 180 V HA 0.566 4.686 4.120 -0.000 0.000 0.245 180 V C 1.199 177.304 176.094 0.019 0.000 1.243 180 V CA 0.310 62.616 62.300 0.010 0.000 1.176 180 V CB -0.712 31.110 31.823 -0.001 0.000 1.323 180 V HN 0.431 nan 8.190 nan 0.000 0.499 181 G N 3.485 112.302 108.800 0.029 0.000 2.365 181 G HA2 0.287 4.247 3.960 -0.000 0.000 0.249 181 G HA3 0.287 4.247 3.960 -0.000 0.000 0.249 181 G C 0.550 175.461 174.900 0.018 0.000 1.288 181 G CA -0.516 44.600 45.100 0.027 0.000 0.887 181 G HN 0.711 nan 8.290 nan 0.000 0.524 182 R N 0.817 121.325 120.500 0.014 0.000 2.507 182 R HA 0.309 4.649 4.340 -0.000 0.000 0.298 182 R C 0.575 176.881 176.300 0.010 0.000 0.999 182 R CA -0.013 56.093 56.100 0.010 0.000 1.082 182 R CB 0.681 30.985 30.300 0.007 0.000 1.246 182 R HN 0.431 nan 8.270 nan 0.000 0.553 183 S N -1.927 113.780 115.700 0.012 0.000 2.607 183 S HA 0.229 4.699 4.470 -0.000 0.000 0.273 183 S C 0.814 175.422 174.600 0.014 0.000 1.148 183 S CA -0.689 57.518 58.200 0.011 0.000 0.833 183 S CB 1.637 64.842 63.200 0.009 0.000 1.130 183 S HN 0.062 nan 8.310 nan 0.000 0.470 184 T N 2.578 117.140 114.554 0.013 0.000 2.777 184 T HA -0.017 4.333 4.350 -0.000 0.000 0.266 184 T C 1.855 176.566 174.700 0.017 0.000 1.040 184 T CA 1.542 63.652 62.100 0.015 0.000 1.141 184 T CB -0.439 68.437 68.868 0.013 0.000 0.868 184 T HN 0.569 nan 8.240 nan 0.000 0.444 185 I N 0.928 121.507 120.570 0.014 0.000 2.151 185 I HA -0.226 3.944 4.170 -0.000 0.000 0.243 185 I C 2.762 178.889 176.117 0.016 0.000 1.080 185 I CA 1.573 62.881 61.300 0.013 0.000 1.339 185 I CB -0.276 37.729 38.000 0.009 0.000 1.039 185 I HN 0.292 nan 8.210 nan 0.000 0.409 186 E N 0.085 120.295 120.200 0.017 0.000 2.152 186 E HA -0.144 4.206 4.350 -0.000 0.000 0.192 186 E C 2.259 178.882 176.600 0.038 0.000 0.983 186 E CA 1.101 57.514 56.400 0.022 0.000 0.818 186 E CB 0.162 29.874 29.700 0.019 0.000 0.758 186 E HN 0.352 nan 8.360 nan 0.000 0.467 187 S N 0.367 116.089 115.700 0.036 0.000 2.383 187 S HA -0.093 4.377 4.470 -0.000 0.000 0.227 187 S C 1.900 176.532 174.600 0.054 0.000 1.026 187 S CA 0.708 58.935 58.200 0.046 0.000 0.981 187 S CB -0.075 63.145 63.200 0.034 0.000 0.818 187 S HN 0.257 nan 8.310 nan 0.000 0.472 188 I N 1.438 122.034 120.570 0.043 0.000 2.286 188 I HA -0.182 3.988 4.170 -0.000 0.000 0.245 188 I C 2.614 178.762 176.117 0.051 0.000 1.104 188 I CA 1.085 62.410 61.300 0.042 0.000 1.397 188 I CB -0.427 37.590 38.000 0.029 0.000 1.072 188 I HN 0.291 nan 8.210 nan 0.000 0.417 189 Q N 0.342 120.167 119.800 0.043 0.000 2.124 189 Q HA -0.144 4.196 4.340 -0.000 0.000 0.202 189 Q C 2.451 178.500 176.000 0.082 0.000 0.977 189 Q CA 1.698 57.523 55.803 0.037 0.000 0.850 189 Q CB -0.055 28.685 28.738 0.004 0.000 0.901 189 Q HN 0.407 nan 8.270 nan 0.000 0.429 190 S N 0.194 115.966 115.700 0.120 0.000 2.357 190 S HA -0.093 4.377 4.470 -0.000 0.000 0.221 190 S C 1.913 176.679 174.600 0.277 0.000 1.031 190 S CA 0.991 59.334 58.200 0.239 0.000 0.982 190 S CB -0.587 62.743 63.200 0.218 0.000 0.853 190 S HN 0.623 nan 8.310 nan 0.000 0.458 191 G N 1.766 110.671 108.800 0.174 0.000 2.514 191 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.217 191 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.217 191 G C 1.441 176.425 174.900 0.140 0.000 1.198 191 G CA 1.421 46.608 45.100 0.145 0.000 0.780 191 G HN 0.625 nan 8.290 nan 0.000 0.565 192 V N -2.118 117.862 119.914 0.111 0.000 3.592 192 V HA 0.282 4.402 4.120 -0.000 0.000 0.272 192 V C 1.707 177.882 176.094 0.135 0.000 1.228 192 V CA 1.137 63.491 62.300 0.089 0.000 1.173 192 V CB -0.678 31.167 31.823 0.037 0.000 0.873 192 V HN 0.402 nan 8.190 nan 0.000 0.476 193 Y N -0.072 120.240 120.300 0.020 0.000 2.472 193 Y HA 0.230 4.780 4.550 0.000 0.000 0.288 193 Y C 2.071 177.967 175.900 -0.008 0.000 1.154 193 Y CA 0.988 59.064 58.100 -0.040 0.000 1.238 193 Y CB 0.131 38.406 38.460 -0.307 0.000 1.287 193 Y HN 0.202 nan 8.280 nan 0.000 0.524 194 Y N 0.109 120.541 120.300 0.220 0.000 2.457 194 Y HA 0.117 4.667 4.550 -0.000 0.000 0.292 194 Y C 2.481 178.415 175.900 0.055 0.000 1.125 194 Y CA 0.848 59.020 58.100 0.120 0.000 1.254 194 Y CB -0.875 37.685 38.460 0.167 0.000 1.012 194 Y HN 0.226 nan 8.280 nan 0.000 0.555 195 G N -0.103 108.806 108.800 0.182 0.000 2.545 195 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.217 195 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.217 195 G C 1.921 176.847 174.900 0.043 0.000 1.218 195 G CA 1.526 46.685 45.100 0.099 0.000 0.787 195 G HN 0.333 nan 8.290 nan 0.000 0.571 196 V N 0.777 120.699 119.914 0.013 0.000 2.427 196 V HA -0.036 4.084 4.120 -0.000 0.000 0.248 196 V C 2.486 178.475 176.094 -0.176 0.000 1.051 196 V CA 1.718 63.986 62.300 -0.054 0.000 1.048 196 V CB -0.228 31.579 31.823 -0.027 0.000 0.666 196 V HN 0.355 nan 8.190 nan 0.000 0.456 197 L N 0.729 121.820 121.223 -0.220 0.000 2.012 197 L HA -0.104 4.236 4.340 -0.000 0.000 0.210 197 L C 2.458 179.314 176.870 -0.023 0.000 1.073 197 L CA 2.718 57.451 54.840 -0.178 0.000 0.748 197 L CB -1.564 40.464 42.059 -0.052 0.000 0.891 197 L HN 0.473 nan 8.230 nan 0.000 0.431 198 G N -1.210 107.610 108.800 0.034 0.000 2.408 198 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.217 198 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.217 198 G C 1.692 176.592 174.900 0.001 0.000 1.150 198 G CA 0.789 45.912 45.100 0.038 0.000 0.776 198 G HN 0.590 nan 8.290 nan 0.000 0.542 199 A N 0.061 122.873 122.820 -0.013 0.000 1.902 199 A HA -0.078 4.242 4.320 -0.000 0.000 0.217 199 A C 2.589 180.132 177.584 -0.068 0.000 1.181 199 A CA 1.753 53.761 52.037 -0.048 0.000 0.623 199 A CB -1.031 17.958 19.000 -0.019 0.000 0.818 199 A HN 0.406 nan 8.150 nan 0.000 0.443 200 C N -0.647 118.682 119.300 0.049 0.000 2.436 200 C HA -0.099 4.361 4.460 -0.000 0.000 0.277 200 C C 2.737 177.781 174.990 0.090 0.000 1.241 200 C CA 1.374 60.504 59.018 0.188 0.000 1.721 200 C CB -1.090 26.750 27.740 0.167 0.000 2.043 200 C HN 0.640 nan 8.230 nan 0.000 0.472 201 K N 0.517 120.949 120.400 0.053 0.000 2.044 201 K HA -0.245 4.075 4.320 -0.000 0.000 0.210 201 K C 1.956 178.564 176.600 0.014 0.000 1.049 201 K CA 2.068 58.384 56.287 0.048 0.000 0.927 201 K CB -0.268 32.258 32.500 0.044 0.000 0.713 201 K HN 0.433 nan 8.250 nan 0.000 0.443 202 E N 0.590 120.770 120.200 -0.033 0.000 2.072 202 E HA -0.119 4.231 4.350 -0.000 0.000 0.191 202 E C 1.778 178.311 176.600 -0.112 0.000 0.985 202 E CA 0.834 57.195 56.400 -0.064 0.000 0.801 202 E CB 0.046 29.699 29.700 -0.079 0.000 0.750 202 E HN 0.045 nan 8.360 nan 0.000 0.452 203 L N 0.359 121.443 121.223 -0.231 0.000 2.072 203 L HA -0.021 4.319 4.340 -0.000 0.000 0.205 203 L C 2.313 179.085 176.870 -0.163 0.000 1.079 203 L CA 1.302 55.916 54.840 -0.375 0.000 0.752 203 L CB -0.921 40.506 42.059 -1.053 0.000 0.906 203 L HN 0.293 nan 8.230 nan 0.000 0.436 204 I N -0.089 120.472 120.570 -0.014 0.000 2.226 204 I HA -0.354 3.816 4.170 -0.000 0.000 0.245 204 I C 2.637 178.849 176.117 0.157 0.000 1.100 204 I CA 1.386 62.761 61.300 0.124 0.000 1.374 204 I CB -0.128 37.974 38.000 0.171 0.000 1.057 204 I HN 0.401 nan 8.210 nan 0.000 0.413 205 Q N 0.778 120.663 119.800 0.142 0.000 2.297 205 Q HA -0.121 4.219 4.340 -0.000 0.000 0.204 205 Q C 2.137 178.285 176.000 0.247 0.000 0.962 205 Q CA 1.105 57.040 55.803 0.219 0.000 0.879 205 Q CB -0.102 28.717 28.738 0.134 0.000 0.947 205 Q HN 0.392 nan 8.270 nan 0.000 0.462 206 R N 0.017 120.583 120.500 0.110 0.000 2.140 206 R HA 0.181 4.521 4.340 -0.000 0.000 0.213 206 R C 2.146 178.491 176.300 0.076 0.000 1.059 206 R CA 0.880 57.021 56.100 0.069 0.000 1.000 206 R CB 0.018 30.301 30.300 -0.029 0.000 0.910 206 R HN 0.325 nan 8.270 nan 0.000 0.455 207 I N -0.374 120.227 120.570 0.051 0.000 2.315 207 I HA -0.281 3.889 4.170 -0.000 0.000 0.248 207 I C 2.280 178.432 176.117 0.058 0.000 1.117 207 I CA 1.273 62.572 61.300 -0.001 0.000 1.404 207 I CB -0.374 37.627 38.000 0.000 0.000 1.071 207 I HN 0.273 nan 8.210 nan 0.000 0.419 208 H N -0.035 119.087 119.070 0.086 0.000 2.321 208 H HA -0.282 4.274 4.556 -0.000 0.000 0.295 208 H C 2.201 177.499 175.328 -0.052 0.000 1.102 208 H CA 2.297 58.395 56.048 0.083 0.000 1.266 208 H CB 0.134 29.911 29.762 0.024 0.000 1.363 208 H HN 0.406 nan 8.280 nan 0.000 0.492 209 H N -0.903 118.259 119.070 0.154 0.000 2.418 209 H HA 0.060 4.616 4.556 -0.000 0.000 0.300 209 H C 2.158 177.486 175.328 0.001 0.000 1.041 209 H CA 0.952 57.027 56.048 0.045 0.000 1.364 209 H CB 0.270 30.021 29.762 -0.019 0.000 1.439 209 H HN 0.403 nan 8.280 nan 0.000 0.540 210 E N 0.141 120.392 120.200 0.086 0.000 2.208 210 E HA -0.039 4.311 4.350 -0.000 0.000 0.193 210 E C 1.781 178.324 176.600 -0.096 0.000 0.988 210 E CA 0.794 57.188 56.400 -0.010 0.000 0.828 210 E CB 0.179 29.859 29.700 -0.033 0.000 0.763 210 E HN 0.470 nan 8.360 nan 0.000 0.478 211 A N 0.039 122.732 122.820 -0.212 0.000 1.944 211 A HA 0.133 4.453 4.320 -0.000 0.000 0.207 211 A C 1.401 178.746 177.584 -0.397 0.000 1.265 211 A CA 0.083 51.855 52.037 -0.442 0.000 0.712 211 A CB -0.127 18.374 19.000 -0.831 0.000 0.915 211 A HN 0.159 nan 8.150 nan 0.000 0.470 212 F N 0.872 120.847 119.950 0.041 0.000 2.695 212 F HA 0.128 4.655 4.527 -0.000 0.000 0.303 212 F C 0.745 176.563 175.800 0.029 0.000 1.091 212 F CA 0.185 58.207 58.000 0.036 0.000 1.300 212 F CB -0.281 38.730 39.000 0.020 0.000 1.071 212 F HN 0.490 nan 8.300 nan 0.000 0.578 213 N N 0.176 118.953 118.700 0.129 0.000 2.702 213 N HA -0.227 4.513 4.740 -0.000 0.000 0.255 213 N C 0.782 176.288 175.510 -0.007 0.000 0.983 213 N CA 0.643 53.730 53.050 0.061 0.000 0.768 213 N CB -1.772 36.753 38.487 0.064 0.000 0.918 213 N HN 0.568 nan 8.380 nan 0.000 0.540 214 G N -2.194 106.531 108.800 -0.126 0.000 2.136 214 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.242 214 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.242 214 G C -0.101 174.817 174.900 0.030 0.000 0.989 214 G CA 0.200 45.134 45.100 -0.277 0.000 0.682 214 G HN 0.701 nan 8.290 nan 0.000 0.522 215 D N -0.102 120.382 120.400 0.140 0.000 2.414 215 D HA 0.418 5.058 4.640 -0.000 0.000 0.259 215 D C 0.970 177.298 176.300 0.047 0.000 1.269 215 D CA 0.002 54.040 54.000 0.063 0.000 1.028 215 D CB 0.215 41.019 40.800 0.008 0.000 1.093 215 D HN 0.203 nan 8.370 nan 0.000 0.545 216 Q N 0.317 120.080 119.800 -0.062 0.000 2.324 216 Q HA 0.315 4.655 4.340 -0.000 0.000 0.257 216 Q C -0.351 175.520 176.000 -0.215 0.000 1.080 216 Q CA 0.058 55.801 55.803 -0.100 0.000 0.907 216 Q CB 0.110 28.792 28.738 -0.094 0.000 1.274 216 Q HN 0.297 nan 8.270 nan 0.000 0.434 217 I N -0.675 119.736 120.570 -0.264 0.000 2.607 217 I HA 0.684 4.854 4.170 -0.000 0.000 0.305 217 I C -1.029 174.941 176.117 -0.245 0.000 0.995 217 I CA -1.470 59.617 61.300 -0.356 0.000 1.148 217 I CB 1.258 38.963 38.000 -0.491 0.000 1.323 217 I HN 0.340 nan 8.210 nan 0.000 0.461 218 L N 5.821 126.909 121.223 -0.224 0.000 2.346 218 L HA 0.661 5.001 4.340 -0.000 0.000 0.274 218 L C -1.088 175.703 176.870 -0.131 0.000 1.007 218 L CA -0.368 54.358 54.840 -0.190 0.000 0.818 218 L CB 1.756 43.681 42.059 -0.223 0.000 1.284 218 L HN 0.606 nan 8.230 nan 0.000 0.424 219 I N 5.408 125.918 120.570 -0.100 0.000 2.410 219 I HA 0.365 4.535 4.170 -0.000 0.000 0.286 219 I C -1.187 174.958 176.117 0.046 0.000 1.009 219 I CA -0.519 60.781 61.300 -0.000 0.000 1.111 219 I CB 1.544 39.575 38.000 0.052 0.000 1.262 219 I HN 0.310 nan 8.210 nan 0.000 0.443 220 L N 5.867 127.124 121.223 0.056 0.000 2.317 220 L HA 0.806 5.146 4.340 -0.000 0.000 0.281 220 L C 0.103 176.970 176.870 -0.004 0.000 1.024 220 L CA -0.446 54.439 54.840 0.076 0.000 0.810 220 L CB 1.636 43.767 42.059 0.119 0.000 1.240 220 L HN 0.674 nan 8.230 nan 0.000 0.427 221 A N 1.771 124.509 122.820 -0.137 0.000 2.374 221 A HA 0.893 5.213 4.320 -0.000 0.000 0.317 221 A C -0.372 177.128 177.584 -0.141 0.000 1.094 221 A CA -0.368 51.515 52.037 -0.257 0.000 0.765 221 A CB 1.799 20.276 19.000 -0.870 0.000 1.268 221 A HN 0.622 nan 8.150 nan 0.000 0.438 222 T N -0.370 114.179 114.554 -0.010 0.000 2.787 222 T HA 0.758 5.108 4.350 -0.000 0.000 0.297 222 T C -0.101 174.650 174.700 0.084 0.000 1.221 222 T CA 0.935 63.048 62.100 0.022 0.000 1.006 222 T CB 1.216 70.104 68.868 0.033 0.000 1.328 222 T HN 2.781 nan 8.240 nan 0.000 0.509 223 G N -0.290 108.527 108.800 0.029 0.000 2.699 223 G HA2 0.207 4.167 3.960 -0.000 0.000 0.686 223 G HA3 0.207 4.167 3.960 -0.000 0.000 0.686 223 G C 0.807 175.678 174.900 -0.049 0.000 1.301 223 G CA 0.028 45.132 45.100 0.006 0.000 0.816 223 G HN 1.439 nan 8.290 nan 0.000 0.595 224 G N -0.812 107.884 108.800 -0.173 0.000 2.432 224 G HA2 0.087 4.047 3.960 -0.000 0.000 0.219 224 G HA3 0.087 4.047 3.960 -0.000 0.000 0.219 224 G C 1.497 176.284 174.900 -0.188 0.000 1.135 224 G CA 1.547 46.484 45.100 -0.272 0.000 0.767 224 G HN 0.610 nan 8.290 nan 0.000 0.550 225 F N 1.010 120.988 119.950 0.048 0.000 2.789 225 F HA 0.281 4.808 4.527 -0.000 0.000 0.300 225 F C 2.798 178.503 175.800 -0.159 0.000 1.132 225 F CA -0.061 57.960 58.000 0.035 0.000 1.404 225 F CB 0.330 39.448 39.000 0.197 0.000 1.114 225 F HN 0.207 nan 8.300 nan 0.000 0.584 226 A N 0.075 122.822 122.820 -0.123 0.000 1.948 226 A HA -0.221 4.099 4.320 -0.000 0.000 0.220 226 A C 2.277 179.773 177.584 -0.147 0.000 1.177 226 A CA 2.239 53.980 52.037 -0.493 0.000 0.636 226 A CB -0.906 17.944 19.000 -0.250 0.000 0.815 226 A HN 0.310 nan 8.150 nan 0.000 0.449 227 S N -0.223 115.460 115.700 -0.028 0.000 2.447 227 S HA -0.005 4.465 4.470 -0.000 0.000 0.233 227 S C 1.545 176.140 174.600 -0.008 0.000 1.006 227 S CA 1.039 59.264 58.200 0.042 0.000 0.957 227 S CB -0.369 62.844 63.200 0.021 0.000 0.773 227 S HN 0.510 nan 8.310 nan 0.000 0.507 228 L N -0.256 120.895 121.223 -0.119 0.000 2.362 228 L HA 0.036 4.376 4.340 -0.000 0.000 0.219 228 L C 0.625 177.207 176.870 -0.481 0.000 1.134 228 L CA 0.945 55.590 54.840 -0.325 0.000 0.807 228 L CB -0.252 41.512 42.059 -0.491 0.000 0.927 228 L HN 0.285 nan 8.230 nan 0.000 0.447 229 F N -1.130 118.826 119.950 0.011 0.000 2.735 229 F HA 0.085 4.613 4.527 0.000 0.000 0.304 229 F C 1.423 177.212 175.800 -0.018 0.000 1.119 229 F CA -0.772 57.231 58.000 0.005 0.000 1.280 229 F CB -0.111 38.842 39.000 -0.078 0.000 0.994 229 F HN 0.085 nan 8.300 nan 0.000 0.520 230 D N 0.125 120.576 120.400 0.086 0.000 2.269 230 D HA -0.149 4.491 4.640 -0.000 0.000 0.208 230 D C 1.884 178.121 176.300 -0.104 0.000 0.963 230 D CA 0.762 54.714 54.000 -0.081 0.000 0.864 230 D CB -0.063 40.760 40.800 0.039 0.000 0.936 230 D HN 0.277 nan 8.370 nan 0.000 0.505 231 K N 0.359 120.748 120.400 -0.018 0.000 1.965 231 K HA -0.183 4.137 4.320 -0.000 0.000 0.218 231 K C 1.348 177.942 176.600 -0.011 0.000 1.048 231 K CA 1.342 57.630 56.287 0.003 0.000 0.960 231 K CB -0.100 32.434 32.500 0.056 0.000 0.732 231 K HN -0.077 nan 8.250 nan 0.000 0.444 232 Q N 0.025 119.850 119.800 0.042 0.000 2.319 232 Q HA 0.151 4.491 4.340 -0.000 0.000 0.217 232 Q C -0.049 175.959 176.000 0.015 0.000 0.924 232 Q CA 0.710 56.553 55.803 0.066 0.000 0.964 232 Q CB 0.021 28.848 28.738 0.149 0.000 1.025 232 Q HN 0.623 nan 8.270 nan 0.000 0.465 233 G N 0.326 109.093 108.800 -0.055 0.000 2.395 233 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.300 233 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.300 233 G C 0.275 175.144 174.900 -0.052 0.000 0.998 233 G CA 0.410 45.467 45.100 -0.071 0.000 1.046 233 G HN 0.437 nan 8.290 nan 0.000 0.513 234 L N -0.667 120.500 121.223 -0.093 0.000 2.347 234 L HA 0.448 4.788 4.340 -0.000 0.000 0.196 234 L C 1.192 178.119 176.870 0.094 0.000 1.072 234 L CA 1.193 56.053 54.840 0.033 0.000 0.817 234 L CB -0.058 42.073 42.059 0.120 0.000 1.029 234 L HN 0.547 nan 8.230 nan 0.000 0.478 235 Y N -3.283 117.047 120.300 0.050 0.000 2.524 235 Y HA 0.477 5.027 4.550 -0.000 0.000 0.344 235 Y C 0.740 176.604 175.900 -0.059 0.000 1.012 235 Y CA -1.286 56.823 58.100 0.016 0.000 1.068 235 Y CB 0.294 38.795 38.460 0.068 0.000 1.249 235 Y HN -0.093 nan 8.280 nan 0.000 0.468 236 D N 0.020 120.425 120.400 0.009 0.000 2.103 236 D HA -0.075 4.565 4.640 -0.000 0.000 0.199 236 D C -0.029 176.077 176.300 -0.323 0.000 0.978 236 D CA 1.665 55.494 54.000 -0.285 0.000 0.829 236 D CB 0.090 40.584 40.800 -0.509 0.000 0.981 236 D HN 0.557 nan 8.370 nan 0.000 0.464 237 H N -0.677 118.511 119.070 0.196 0.000 2.768 237 H HA 0.424 4.980 4.556 -0.000 0.000 0.371 237 H C -0.663 174.811 175.328 0.244 0.000 1.151 237 H CA -0.614 55.552 56.048 0.197 0.000 1.165 237 H CB 2.252 32.061 29.762 0.078 0.000 1.722 237 H HN -0.064 nan 8.280 nan 0.000 0.543 238 L N 2.872 124.308 121.223 0.355 0.000 2.294 238 L HA 0.335 4.675 4.340 -0.000 0.000 0.283 238 L C -0.856 176.097 176.870 0.139 0.000 1.015 238 L CA -0.901 54.029 54.840 0.150 0.000 0.831 238 L CB 0.703 42.887 42.059 0.207 0.000 1.217 238 L HN 0.307 nan 8.230 nan 0.000 0.420 239 V N 6.120 126.093 119.914 0.099 0.000 2.257 239 V HA 0.279 4.399 4.120 -0.000 0.000 0.269 239 V C -1.498 174.641 176.094 0.074 0.000 1.040 239 V CA -1.037 61.326 62.300 0.106 0.000 0.813 239 V CB 0.759 32.664 31.823 0.137 0.000 1.065 239 V HN 0.663 nan 8.190 nan 0.000 0.457 240 P HA -0.048 nan 4.420 nan 0.000 0.225 240 P C 0.348 177.708 177.300 0.101 0.000 1.148 240 P CA 1.019 64.151 63.100 0.053 0.000 0.779 240 P CB 0.491 32.214 31.700 0.039 0.000 0.780 241 D N -1.115 119.356 120.400 0.119 0.000 2.462 241 D HA 0.088 4.728 4.640 -0.000 0.000 0.221 241 D C 1.537 177.931 176.300 0.155 0.000 1.173 241 D CA -0.330 53.769 54.000 0.164 0.000 0.831 241 D CB 0.023 40.906 40.800 0.138 0.000 1.001 241 D HN 0.029 nan 8.370 nan 0.000 0.499 242 L N 0.550 121.848 121.223 0.124 0.000 2.131 242 L HA -0.116 4.224 4.340 -0.000 0.000 0.210 242 L C 2.082 179.002 176.870 0.083 0.000 1.092 242 L CA 1.308 56.208 54.840 0.100 0.000 0.759 242 L CB -0.218 41.898 42.059 0.095 0.000 0.903 242 L HN -0.043 nan 8.230 nan 0.000 0.435 243 V N -0.915 119.061 119.914 0.103 0.000 2.323 243 V HA -0.227 3.893 4.120 -0.000 0.000 0.244 243 V C 2.349 178.475 176.094 0.053 0.000 1.041 243 V CA 1.741 64.090 62.300 0.082 0.000 1.025 243 V CB -0.076 31.812 31.823 0.109 0.000 0.656 243 V HN 0.426 nan 8.190 nan 0.000 0.451 244 L N -0.471 120.804 121.223 0.087 0.000 2.083 244 L HA -0.250 4.090 4.340 -0.000 0.000 0.209 244 L C 2.695 179.544 176.870 -0.035 0.000 1.083 244 L CA 2.010 56.885 54.840 0.059 0.000 0.752 244 L CB -0.654 41.495 42.059 0.150 0.000 0.899 244 L HN 0.421 nan 8.230 nan 0.000 0.433 245 Q N -0.284 119.537 119.800 0.034 0.000 2.030 245 Q HA -0.185 4.155 4.340 -0.000 0.000 0.204 245 Q C 2.195 178.065 176.000 -0.217 0.000 0.986 245 Q CA 1.713 57.452 55.803 -0.107 0.000 0.843 245 Q CB -0.437 28.307 28.738 0.011 0.000 0.904 245 Q HN 0.596 nan 8.270 nan 0.000 0.420 246 G N 0.008 108.739 108.800 -0.115 0.000 2.598 246 G HA2 -0.138 3.821 3.960 -0.000 0.000 0.215 246 G HA3 -0.138 3.821 3.960 -0.000 0.000 0.215 246 G C 1.280 176.113 174.900 -0.112 0.000 1.131 246 G CA 0.204 45.238 45.100 -0.110 0.000 0.785 246 G HN 0.198 nan 8.290 nan 0.000 0.539 247 I N -0.343 120.156 120.570 -0.119 0.000 2.233 247 I HA -0.063 4.107 4.170 -0.000 0.000 0.243 247 I C 2.801 178.814 176.117 -0.172 0.000 1.093 247 I CA 0.804 62.059 61.300 -0.075 0.000 1.380 247 I CB -0.156 37.808 38.000 -0.060 0.000 1.067 247 I HN 0.083 nan 8.210 nan 0.000 0.413 248 R N 0.667 120.957 120.500 -0.350 0.000 2.081 248 R HA -0.178 4.162 4.340 -0.000 0.000 0.235 248 R C 2.290 178.354 176.300 -0.394 0.000 1.131 248 R CA 1.386 57.212 56.100 -0.456 0.000 0.960 248 R CB -0.065 29.759 30.300 -0.795 0.000 0.856 248 R HN 0.177 nan 8.270 nan 0.000 0.436 249 L N 0.626 121.631 121.223 -0.363 0.000 2.017 249 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 249 L C 2.486 179.186 176.870 -0.283 0.000 1.073 249 L CA 2.088 56.731 54.840 -0.328 0.000 0.745 249 L CB -1.244 40.619 42.059 -0.326 0.000 0.894 249 L HN 0.261 nan 8.230 nan 0.000 0.432 250 A N -1.053 121.621 122.820 -0.243 0.000 2.015 250 A HA -0.038 4.282 4.320 -0.000 0.000 0.219 250 A C 2.411 179.589 177.584 -0.677 0.000 1.163 250 A CA 1.419 53.317 52.037 -0.232 0.000 0.646 250 A CB -0.610 18.405 19.000 0.025 0.000 0.806 250 A HN 0.382 nan 8.150 nan 0.000 0.448 251 A N -0.730 121.577 122.820 -0.854 0.000 2.014 251 A HA 0.050 4.370 4.320 -0.000 0.000 0.218 251 A C 2.146 179.339 177.584 -0.651 0.000 1.163 251 A CA 1.448 52.768 52.037 -1.196 0.000 0.652 251 A CB -0.408 18.177 19.000 -0.691 0.000 0.808 251 A HN 0.525 nan 8.150 nan 0.000 0.449 252 M N -1.460 117.882 119.600 -0.430 0.000 2.287 252 M HA 0.053 4.533 4.480 -0.000 0.000 0.266 252 M C 2.210 178.376 176.300 -0.223 0.000 1.079 252 M CA 1.067 56.200 55.300 -0.277 0.000 1.146 252 M CB -0.339 32.125 32.600 -0.227 0.000 1.374 252 M HN 0.346 nan 8.290 nan 0.000 0.435 253 M N 0.183 119.648 119.600 -0.226 0.000 2.213 253 M HA -0.176 4.304 4.480 -0.000 0.000 0.263 253 M C 0.873 177.094 176.300 -0.132 0.000 1.062 253 M CA 1.275 56.486 55.300 -0.148 0.000 1.105 253 M CB -0.407 32.122 32.600 -0.118 0.000 1.385 253 M HN 0.289 nan 8.290 nan 0.000 0.417 254 N N 0.201 118.779 118.700 -0.204 0.000 2.235 254 N HA 0.105 4.845 4.740 -0.000 0.000 0.209 254 N C -0.432 175.006 175.510 -0.121 0.000 1.122 254 N CA 0.334 53.312 53.050 -0.120 0.000 0.845 254 N CB 0.379 38.853 38.487 -0.022 0.000 1.004 254 N HN 0.279 nan 8.380 nan 0.000 0.499 255 T N 0.000 114.461 114.554 -0.155 0.000 3.816 255 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 255 T CA 0.000 62.036 62.100 -0.107 0.000 1.349 255 T CB 0.000 68.829 68.868 -0.066 0.000 0.612 255 T HN 0.000 nan 8.240 nan 0.000 0.658