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 1yde_1_J DATA FIRST_RESID 4 DATA SEQUENCE GTRYAGKVVV VTGGGRGIGA GIVRAFVNSG ARVVICDKDE SGGRALEQEL DATA SEQUENCE PGAVFILCDV TQEDDVKTLV SETIRRFGRL DCVVNNAGHH PPPQRPEETS DATA SEQUENCE AQGFRQLLEL NLLGTYTLTK LALPYLRKSQ GNVINISSLV GAIGQAQAVP DATA SEQUENCE YVATKGAVTA MTKALALDES PYGVRVNCIS PGNIWTPLWE ELAALMPDPR DATA SEQUENCE ASIREGMLAQ PLGRMGQPAE VGAAAVFLAS EANFCTGIEL LVTGGAELGY DATA SEQUENCE GCKAS 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 4 G C 0.000 174.927 174.900 0.044 0.000 0.946 4 G CA 0.000 45.121 45.100 0.035 0.000 0.502 5 T N -2.701 111.882 114.554 0.048 0.000 3.058 5 T HA 0.234 4.584 4.350 -0.000 0.000 0.278 5 T C 1.632 176.379 174.700 0.078 0.000 0.974 5 T CA -0.051 62.081 62.100 0.053 0.000 0.893 5 T CB 0.371 69.262 68.868 0.038 0.000 1.138 5 T HN 0.369 nan 8.240 nan 0.000 0.529 6 R N -0.106 120.449 120.500 0.092 0.000 2.096 6 R HA 0.048 4.388 4.340 -0.000 0.000 0.235 6 R C 0.274 176.721 176.300 0.245 0.000 1.127 6 R CA 1.119 57.292 56.100 0.122 0.000 0.968 6 R CB -0.076 30.271 30.300 0.078 0.000 0.861 6 R HN 0.390 nan 8.270 nan 0.000 0.440 7 Y N -0.295 120.034 120.300 0.048 0.000 2.629 7 Y HA 0.387 4.936 4.550 -0.000 0.000 0.282 7 Y C -0.594 175.342 175.900 0.060 0.000 0.994 7 Y CA -1.337 56.809 58.100 0.077 0.000 1.126 7 Y CB 0.297 38.851 38.460 0.157 0.000 1.187 7 Y HN -0.051 nan 8.280 nan 0.000 0.600 8 A N -0.139 122.719 122.820 0.062 0.000 2.477 8 A HA 0.454 4.774 4.320 -0.000 0.000 0.246 8 A C 1.575 179.118 177.584 -0.068 0.000 1.078 8 A CA 0.928 52.968 52.037 0.004 0.000 0.770 8 A CB -0.492 18.518 19.000 0.016 0.000 1.011 8 A HN 1.281 nan 8.150 nan 0.000 0.494 9 G N 1.534 110.290 108.800 -0.074 0.000 2.212 9 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.266 9 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.266 9 G C 0.389 175.191 174.900 -0.162 0.000 0.978 9 G CA 0.759 45.802 45.100 -0.096 0.000 0.632 9 G HN 0.792 nan 8.290 nan 0.000 0.537 10 K N 0.088 120.332 120.400 -0.259 0.000 2.126 10 K HA 0.577 4.897 4.320 -0.000 0.000 0.257 10 K C -0.104 176.344 176.600 -0.254 0.000 1.007 10 K CA -0.453 55.597 56.287 -0.393 0.000 0.928 10 K CB 2.249 34.144 32.500 -1.009 0.000 1.013 10 K HN 0.091 nan 8.250 nan 0.000 0.473 11 V N 2.456 122.240 119.914 -0.216 0.000 2.409 11 V HA 0.249 4.369 4.120 -0.000 0.000 0.291 11 V C -0.494 175.508 176.094 -0.154 0.000 1.020 11 V CA -0.848 61.331 62.300 -0.201 0.000 0.848 11 V CB 1.787 33.511 31.823 -0.165 0.000 0.990 11 V HN 0.423 nan 8.190 nan 0.000 0.430 12 V N 5.560 125.358 119.914 -0.193 0.000 2.540 12 V HA 0.511 4.631 4.120 -0.000 0.000 0.302 12 V C -0.266 175.703 176.094 -0.209 0.000 1.035 12 V CA -0.762 61.386 62.300 -0.254 0.000 0.873 12 V CB 2.095 33.601 31.823 -0.528 0.000 0.992 12 V HN 0.544 nan 8.190 nan 0.000 0.428 13 V N 5.227 125.041 119.914 -0.166 0.000 2.370 13 V HA 0.427 4.547 4.120 -0.000 0.000 0.279 13 V C -0.173 175.855 176.094 -0.109 0.000 1.029 13 V CA -0.448 61.788 62.300 -0.107 0.000 0.870 13 V CB 1.776 33.558 31.823 -0.069 0.000 0.984 13 V HN 0.643 nan 8.190 nan 0.000 0.451 14 V N 4.680 124.553 119.914 -0.068 0.000 2.334 14 V HA 0.379 4.499 4.120 -0.000 0.000 0.281 14 V C 0.525 176.628 176.094 0.015 0.000 1.016 14 V CA -0.534 61.753 62.300 -0.022 0.000 0.832 14 V CB 1.701 33.533 31.823 0.014 0.000 0.999 14 V HN 1.001 nan 8.190 nan 0.000 0.439 15 T N 0.974 115.540 114.554 0.019 0.000 2.904 15 T HA 0.520 4.870 4.350 -0.000 0.000 0.290 15 T C 1.164 175.899 174.700 0.059 0.000 1.018 15 T CA 0.349 62.468 62.100 0.032 0.000 1.075 15 T CB 1.384 70.267 68.868 0.024 0.000 0.986 15 T HN 1.805 nan 8.240 nan 0.000 0.523 16 G N 0.899 109.741 108.800 0.071 0.000 2.321 16 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.287 16 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.287 16 G C 0.840 175.796 174.900 0.094 0.000 1.018 16 G CA 0.217 45.370 45.100 0.087 0.000 0.855 16 G HN 1.464 nan 8.290 nan 0.000 0.507 17 G N -0.662 108.201 108.800 0.105 0.000 2.985 17 G HA2 0.360 4.320 3.960 -0.000 0.000 0.209 17 G HA3 0.360 4.320 3.960 -0.000 0.000 0.209 17 G C 1.439 176.406 174.900 0.110 0.000 1.165 17 G CA 0.963 46.126 45.100 0.106 0.000 0.776 17 G HN 1.094 nan 8.290 nan 0.000 0.541 18 G N -0.008 108.863 108.800 0.118 0.000 2.511 18 G HA2 0.279 4.239 3.960 -0.000 0.000 0.217 18 G HA3 0.279 4.239 3.960 -0.000 0.000 0.217 18 G C 0.814 175.737 174.900 0.037 0.000 1.133 18 G CA 0.920 46.067 45.100 0.080 0.000 0.792 18 G HN 0.764 nan 8.290 nan 0.000 0.539 19 R N -3.083 117.444 120.500 0.045 0.000 2.747 19 R HA 0.727 5.067 4.340 -0.000 0.000 0.272 19 R C 0.864 177.182 176.300 0.030 0.000 1.032 19 R CA 0.472 56.587 56.100 0.025 0.000 0.896 19 R CB 0.080 30.387 30.300 0.011 0.000 1.253 19 R HN 1.566 nan 8.270 nan 0.000 0.461 20 G N 0.720 109.526 108.800 0.011 0.000 2.651 20 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.315 20 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.315 20 G C 1.102 176.023 174.900 0.035 0.000 1.258 20 G CA 0.919 46.024 45.100 0.008 0.000 1.002 20 G HN 1.165 nan 8.290 nan 0.000 0.551 21 I N 1.815 122.415 120.570 0.051 0.000 2.226 21 I HA -0.099 4.071 4.170 -0.000 0.000 0.245 21 I C 3.131 179.295 176.117 0.078 0.000 1.100 21 I CA 1.839 63.180 61.300 0.069 0.000 1.374 21 I CB -0.846 37.204 38.000 0.084 0.000 1.057 21 I HN 0.620 nan 8.210 nan 0.000 0.413 22 G N 0.596 109.444 108.800 0.080 0.000 2.440 22 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.218 22 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.218 22 G C 1.864 176.818 174.900 0.090 0.000 1.154 22 G CA 0.885 46.038 45.100 0.088 0.000 0.767 22 G HN 0.499 nan 8.290 nan 0.000 0.552 23 A N 0.830 123.694 122.820 0.074 0.000 1.902 23 A HA 0.165 4.485 4.320 -0.000 0.000 0.217 23 A C 2.717 180.343 177.584 0.071 0.000 1.181 23 A CA 2.073 54.150 52.037 0.067 0.000 0.623 23 A CB -1.050 17.977 19.000 0.045 0.000 0.818 23 A HN 0.545 nan 8.150 nan 0.000 0.443 24 G N -0.033 108.806 108.800 0.065 0.000 2.422 24 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.218 24 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.218 24 G C 1.503 176.450 174.900 0.078 0.000 1.146 24 G CA 1.147 46.283 45.100 0.061 0.000 0.769 24 G HN 0.487 nan 8.290 nan 0.000 0.547 25 I N 0.191 120.827 120.570 0.111 0.000 2.252 25 I HA -0.125 4.045 4.170 -0.000 0.000 0.245 25 I C 2.763 179.035 176.117 0.258 0.000 1.102 25 I CA 0.329 61.736 61.300 0.180 0.000 1.385 25 I CB -0.250 37.879 38.000 0.215 0.000 1.064 25 I HN 0.013 nan 8.210 nan 0.000 0.414 26 V N 0.953 120.980 119.914 0.189 0.000 2.287 26 V HA -0.318 3.802 4.120 -0.000 0.000 0.248 26 V C 2.596 178.788 176.094 0.163 0.000 1.053 26 V CA 2.006 64.412 62.300 0.177 0.000 1.027 26 V CB -0.738 31.155 31.823 0.117 0.000 0.646 26 V HN 0.370 nan 8.190 nan 0.000 0.447 27 R N -0.157 120.408 120.500 0.109 0.000 2.096 27 R HA -0.135 4.205 4.340 -0.000 0.000 0.235 27 R C 2.418 178.757 176.300 0.065 0.000 1.127 27 R CA 1.449 57.596 56.100 0.077 0.000 0.968 27 R CB -0.609 29.722 30.300 0.051 0.000 0.861 27 R HN 0.561 nan 8.270 nan 0.000 0.440 28 A N 0.660 123.508 122.820 0.047 0.000 1.877 28 A HA -0.165 4.155 4.320 -0.000 0.000 0.216 28 A C 1.908 179.447 177.584 -0.076 0.000 1.186 28 A CA 1.258 53.266 52.037 -0.049 0.000 0.620 28 A CB -0.636 18.285 19.000 -0.131 0.000 0.822 28 A HN 0.207 nan 8.150 nan 0.000 0.443 29 F N 0.158 120.126 119.950 0.029 0.000 2.134 29 F HA -0.175 4.352 4.527 -0.000 0.000 0.299 29 F C 2.610 178.439 175.800 0.049 0.000 1.097 29 F CA 1.773 59.800 58.000 0.045 0.000 1.264 29 F CB -0.528 38.502 39.000 0.049 0.000 1.001 29 F HN 0.175 nan 8.300 nan 0.000 0.479 30 V N -1.091 118.946 119.914 0.205 0.000 2.407 30 V HA -0.243 3.877 4.120 -0.000 0.000 0.248 30 V C 1.911 178.055 176.094 0.083 0.000 1.055 30 V CA 2.161 64.533 62.300 0.119 0.000 1.049 30 V CB -0.891 30.982 31.823 0.083 0.000 0.662 30 V HN 0.273 nan 8.190 nan 0.000 0.455 31 N N 0.635 119.372 118.700 0.061 0.000 2.396 31 N HA -0.044 4.695 4.740 -0.000 0.000 0.180 31 N C 1.917 177.448 175.510 0.035 0.000 1.028 31 N CA 1.539 54.610 53.050 0.035 0.000 0.893 31 N CB -0.340 38.156 38.487 0.015 0.000 0.967 31 N HN 0.536 nan 8.380 nan 0.000 0.440 32 S N -0.751 114.977 115.700 0.048 0.000 2.561 32 S HA 0.151 4.621 4.470 -0.000 0.000 0.225 32 S C 1.361 176.029 174.600 0.114 0.000 0.977 32 S CA 0.688 58.931 58.200 0.071 0.000 0.926 32 S CB -0.180 63.063 63.200 0.072 0.000 0.769 32 S HN 0.621 nan 8.310 nan 0.000 0.533 33 G N 0.426 109.285 108.800 0.098 0.000 2.175 33 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.244 33 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.244 33 G C 0.153 175.098 174.900 0.074 0.000 0.982 33 G CA 0.022 45.167 45.100 0.075 0.000 0.641 33 G HN 0.830 nan 8.290 nan 0.000 0.527 34 A N 0.285 123.189 122.820 0.139 0.000 2.351 34 A HA 0.714 5.034 4.320 -0.000 0.000 0.257 34 A C 0.766 178.349 177.584 -0.003 0.000 1.087 34 A CA -0.226 51.874 52.037 0.105 0.000 0.798 34 A CB 0.387 19.567 19.000 0.299 0.000 1.033 34 A HN 0.335 nan 8.150 nan 0.000 0.488 35 R N 0.851 121.275 120.500 -0.127 0.000 2.267 35 R HA 0.379 4.719 4.340 -0.000 0.000 0.319 35 R C -1.153 174.989 176.300 -0.263 0.000 1.067 35 R CA -0.120 55.816 56.100 -0.273 0.000 0.936 35 R CB 0.798 30.768 30.300 -0.550 0.000 1.006 35 R HN 0.430 nan 8.270 nan 0.000 0.452 36 V N 4.110 123.915 119.914 -0.182 0.000 2.448 36 V HA 0.245 4.365 4.120 -0.000 0.000 0.295 36 V C 0.170 176.210 176.094 -0.090 0.000 1.025 36 V CA -0.907 61.323 62.300 -0.116 0.000 0.859 36 V CB 2.084 33.902 31.823 -0.008 0.000 0.988 36 V HN 0.383 nan 8.190 nan 0.000 0.431 37 V N 6.505 126.371 119.914 -0.079 0.000 2.348 37 V HA 0.373 4.493 4.120 -0.000 0.000 0.270 37 V C 0.178 176.278 176.094 0.010 0.000 1.037 37 V CA -0.239 62.062 62.300 0.001 0.000 0.872 37 V CB 1.123 32.962 31.823 0.028 0.000 1.002 37 V HN 0.674 nan 8.190 nan 0.000 0.464 38 I N 5.329 125.939 120.570 0.067 0.000 2.379 38 I HA 0.192 4.362 4.170 -0.000 0.000 0.290 38 I C 0.337 176.481 176.117 0.045 0.000 1.063 38 I CA 0.253 61.627 61.300 0.124 0.000 1.351 38 I CB 0.526 38.696 38.000 0.284 0.000 1.410 38 I HN 0.654 nan 8.210 nan 0.000 0.505 39 C N 6.941 126.252 119.300 0.018 0.000 2.293 39 C HA 0.604 5.064 4.460 -0.000 0.000 0.323 39 C C -0.761 174.245 174.990 0.026 0.000 1.240 39 C CA -0.110 58.870 59.018 -0.064 0.000 1.497 39 C CB 0.083 27.788 27.740 -0.058 0.000 2.171 39 C HN 0.799 nan 8.230 nan 0.000 0.465 40 D N 2.786 123.213 120.400 0.045 0.000 2.655 40 D HA 0.274 4.914 4.640 -0.000 0.000 0.229 40 D C 0.303 176.692 176.300 0.148 0.000 1.229 40 D CA -0.399 53.698 54.000 0.162 0.000 0.807 40 D CB 2.003 42.982 40.800 0.298 0.000 1.514 40 D HN 0.732 nan 8.370 nan 0.000 0.444 41 K N 0.482 120.951 120.400 0.116 0.000 2.296 41 K HA 0.018 4.338 4.320 -0.000 0.000 0.200 41 K C 0.329 177.013 176.600 0.141 0.000 1.048 41 K CA 0.275 56.618 56.287 0.094 0.000 0.966 41 K CB 0.107 32.638 32.500 0.052 0.000 0.754 41 K HN 0.183 nan 8.250 nan 0.000 0.466 42 D N 1.418 121.917 120.400 0.165 0.000 2.316 42 D HA -0.009 4.630 4.640 -0.000 0.000 0.245 42 D C 0.764 177.164 176.300 0.167 0.000 1.171 42 D CA -0.458 53.618 54.000 0.127 0.000 0.856 42 D CB 1.680 42.522 40.800 0.070 0.000 1.090 42 D HN 0.186 nan 8.370 nan 0.000 0.476 43 E N 2.596 122.870 120.200 0.125 0.000 2.017 43 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 43 E C 1.494 177.933 176.600 -0.268 0.000 0.997 43 E CA 1.690 58.114 56.400 0.040 0.000 0.804 43 E CB -0.197 29.546 29.700 0.072 0.000 0.757 43 E HN 0.437 nan 8.360 nan 0.000 0.448 44 S N -0.473 115.141 115.700 -0.143 0.000 2.359 44 S HA -0.115 4.355 4.470 -0.000 0.000 0.224 44 S C 1.860 176.337 174.600 -0.205 0.000 1.035 44 S CA 1.136 59.244 58.200 -0.153 0.000 1.018 44 S CB -0.818 62.336 63.200 -0.075 0.000 0.876 44 S HN 0.566 nan 8.310 nan 0.000 0.448 45 G N 0.881 109.576 108.800 -0.174 0.000 2.421 45 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.216 45 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.216 45 G C 1.426 176.194 174.900 -0.220 0.000 1.171 45 G CA 0.933 45.948 45.100 -0.142 0.000 0.775 45 G HN 0.567 nan 8.290 nan 0.000 0.543 46 G N -0.088 108.470 108.800 -0.403 0.000 2.448 46 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.218 46 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.218 46 G C 1.909 176.379 174.900 -0.716 0.000 1.135 46 G CA 0.368 45.162 45.100 -0.509 0.000 0.784 46 G HN 0.276 nan 8.290 nan 0.000 0.543 47 R N 0.527 120.466 120.500 -0.935 0.000 2.075 47 R HA 0.010 4.350 4.340 -0.000 0.000 0.232 47 R C 2.980 179.151 176.300 -0.215 0.000 1.126 47 R CA 1.241 57.043 56.100 -0.496 0.000 0.963 47 R CB -0.595 29.475 30.300 -0.383 0.000 0.858 47 R HN 0.345 nan 8.270 nan 0.000 0.435 48 A N 1.103 123.809 122.820 -0.190 0.000 1.933 48 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 48 A C 2.116 179.661 177.584 -0.064 0.000 1.175 48 A CA 0.969 52.948 52.037 -0.098 0.000 0.628 48 A CB -0.432 18.519 19.000 -0.082 0.000 0.814 48 A HN 0.187 nan 8.150 nan 0.000 0.444 49 L N 0.231 121.411 121.223 -0.073 0.000 2.056 49 L HA -0.131 4.209 4.340 -0.000 0.000 0.207 49 L C 2.342 179.218 176.870 0.010 0.000 1.078 49 L CA 2.546 57.374 54.840 -0.020 0.000 0.749 49 L CB -0.638 41.418 42.059 -0.004 0.000 0.901 49 L HN 0.636 nan 8.230 nan 0.000 0.433 50 E N -1.387 118.820 120.200 0.012 0.000 2.110 50 E HA -0.270 4.080 4.350 -0.000 0.000 0.193 50 E C 2.059 178.682 176.600 0.039 0.000 0.988 50 E CA 1.028 57.463 56.400 0.058 0.000 0.804 50 E CB -0.111 29.655 29.700 0.110 0.000 0.745 50 E HN 0.542 nan 8.360 nan 0.000 0.458 51 Q N 0.778 120.585 119.800 0.012 0.000 2.079 51 Q HA -0.204 4.136 4.340 -0.000 0.000 0.200 51 Q C 1.961 177.969 176.000 0.014 0.000 0.974 51 Q CA 1.590 57.400 55.803 0.011 0.000 0.840 51 Q CB -0.066 28.669 28.738 -0.005 0.000 0.898 51 Q HN 0.419 nan 8.270 nan 0.000 0.430 52 E N -0.351 119.854 120.200 0.009 0.000 2.077 52 E HA -0.100 4.250 4.350 -0.000 0.000 0.193 52 E C -0.005 176.608 176.600 0.021 0.000 0.989 52 E CA 0.559 56.966 56.400 0.013 0.000 0.800 52 E CB 0.165 29.871 29.700 0.009 0.000 0.746 52 E HN 0.205 nan 8.360 nan 0.000 0.452 53 L N 1.183 122.424 121.223 0.029 0.000 2.295 53 L HA 0.272 4.612 4.340 -0.000 0.000 0.281 53 L C -1.994 174.900 176.870 0.039 0.000 1.018 53 L CA -1.780 53.081 54.840 0.035 0.000 0.841 53 L CB 1.485 43.569 42.059 0.043 0.000 1.218 53 L HN -0.059 nan 8.230 nan 0.000 0.424 54 P HA -0.125 nan 4.420 nan 0.000 0.218 54 P C 1.459 178.782 177.300 0.037 0.000 1.148 54 P CA 0.810 63.932 63.100 0.038 0.000 0.822 54 P CB 0.281 32.000 31.700 0.032 0.000 0.784 55 G N -1.260 107.558 108.800 0.029 0.000 2.990 55 G HA2 0.259 4.218 3.960 -0.000 0.000 0.206 55 G HA3 0.259 4.218 3.960 -0.000 0.000 0.206 55 G C 0.290 175.189 174.900 -0.002 0.000 1.169 55 G CA 0.412 45.519 45.100 0.012 0.000 0.819 55 G HN 0.484 nan 8.290 nan 0.000 0.517 56 A N -0.775 122.062 122.820 0.028 0.000 2.475 56 A HA 0.775 5.095 4.320 -0.000 0.000 0.301 56 A C -1.377 176.260 177.584 0.090 0.000 1.059 56 A CA -0.475 51.588 52.037 0.044 0.000 0.710 56 A CB 2.304 21.341 19.000 0.062 0.000 1.288 56 A HN 0.344 nan 8.150 nan 0.000 0.408 57 V N 1.475 121.459 119.914 0.116 0.000 2.686 57 V HA 0.473 4.593 4.120 -0.000 0.000 0.306 57 V C -1.299 174.913 176.094 0.197 0.000 1.065 57 V CA -0.380 62.024 62.300 0.174 0.000 0.894 57 V CB 1.799 33.768 31.823 0.244 0.000 1.004 57 V HN 0.867 nan 8.190 nan 0.000 0.424 58 F N 5.945 125.928 119.950 0.054 0.000 2.405 58 F HA 0.709 5.236 4.527 -0.000 0.000 0.355 58 F C -0.352 175.469 175.800 0.035 0.000 1.121 58 F CA -0.713 57.310 58.000 0.039 0.000 1.112 58 F CB 0.782 39.800 39.000 0.029 0.000 1.126 58 F HN 0.340 nan 8.300 nan 0.000 0.481 59 I N 8.038 128.188 120.570 -0.700 0.000 2.411 59 I HA 0.232 4.402 4.170 -0.000 0.000 0.284 59 I C -0.606 174.961 176.117 -0.917 0.000 1.012 59 I CA -0.838 60.087 61.300 -0.626 0.000 1.119 59 I CB 1.690 39.523 38.000 -0.277 0.000 1.261 59 I HN 0.528 nan 8.210 nan 0.000 0.448 60 L N 6.513 127.230 121.223 -0.843 0.000 2.513 60 L HA 0.161 4.501 4.340 -0.000 0.000 0.272 60 L C -0.538 176.192 176.870 -0.234 0.000 1.187 60 L CA 0.511 55.074 54.840 -0.461 0.000 0.895 60 L CB 0.435 42.423 42.059 -0.117 0.000 1.147 60 L HN 0.789 nan 8.230 nan 0.000 0.483 61 C N 4.934 124.145 119.300 -0.148 0.000 2.989 61 C HA 0.287 4.747 4.460 -0.000 0.000 0.397 61 C C -1.056 173.914 174.990 -0.033 0.000 1.022 61 C CA -0.985 57.981 59.018 -0.088 0.000 1.232 61 C CB 1.404 29.079 27.740 -0.107 0.000 1.638 61 C HN 0.834 nan 8.230 nan 0.000 0.534 62 D N 3.303 123.693 120.400 -0.017 0.000 2.412 62 D HA 0.266 4.906 4.640 -0.000 0.000 0.224 62 D C 1.306 177.606 176.300 0.001 0.000 1.093 62 D CA -0.116 53.885 54.000 0.000 0.000 0.850 62 D CB 1.810 42.611 40.800 0.003 0.000 1.046 62 D HN 0.707 nan 8.370 nan 0.000 0.507 63 V N 2.207 122.126 119.914 0.008 0.000 2.867 63 V HA -0.152 3.968 4.120 -0.000 0.000 0.260 63 V C 1.805 177.913 176.094 0.022 0.000 1.099 63 V CA 2.066 64.373 62.300 0.013 0.000 1.122 63 V CB -1.475 30.361 31.823 0.022 0.000 0.708 63 V HN 0.652 nan 8.190 nan 0.000 0.490 64 T N -2.930 111.637 114.554 0.022 0.000 3.085 64 T HA 0.037 4.387 4.350 -0.000 0.000 0.263 64 T C 0.868 175.580 174.700 0.019 0.000 1.127 64 T CA 0.298 62.413 62.100 0.025 0.000 1.103 64 T CB -0.285 68.595 68.868 0.019 0.000 0.921 64 T HN 0.543 nan 8.240 nan 0.000 0.510 65 Q N 1.427 121.233 119.800 0.011 0.000 2.368 65 Q HA 0.357 4.697 4.340 -0.000 0.000 0.256 65 Q C 0.751 176.754 176.000 0.004 0.000 0.980 65 Q CA -0.235 55.572 55.803 0.006 0.000 0.887 65 Q CB 1.794 30.532 28.738 0.000 0.000 1.221 65 Q HN 0.519 nan 8.270 nan 0.000 0.458 66 E N 2.302 122.508 120.200 0.009 0.000 2.085 66 E HA -0.218 4.132 4.350 -0.000 0.000 0.194 66 E C 0.145 176.743 176.600 -0.004 0.000 0.994 66 E CA 1.203 57.607 56.400 0.007 0.000 0.801 66 E CB 0.562 30.270 29.700 0.014 0.000 0.743 66 E HN 0.515 nan 8.360 nan 0.000 0.453 67 D N 0.659 121.056 120.400 -0.005 0.000 2.117 67 D HA -0.150 4.490 4.640 -0.000 0.000 0.197 67 D C 1.509 177.797 176.300 -0.019 0.000 0.987 67 D CA 1.023 55.016 54.000 -0.011 0.000 0.829 67 D CB -0.392 40.402 40.800 -0.010 0.000 0.961 67 D HN 0.176 nan 8.370 nan 0.000 0.460 68 D N -0.165 120.223 120.400 -0.019 0.000 2.123 68 D HA -0.113 4.527 4.640 -0.000 0.000 0.196 68 D C 2.213 178.491 176.300 -0.036 0.000 0.992 68 D CA 0.565 54.547 54.000 -0.030 0.000 0.833 68 D CB -0.136 40.648 40.800 -0.027 0.000 0.954 68 D HN 0.065 nan 8.370 nan 0.000 0.455 69 V N 0.270 120.168 119.914 -0.027 0.000 2.358 69 V HA -0.191 3.929 4.120 -0.000 0.000 0.246 69 V C 2.302 178.377 176.094 -0.031 0.000 1.047 69 V CA 1.340 63.623 62.300 -0.029 0.000 1.035 69 V CB -0.390 31.420 31.823 -0.021 0.000 0.658 69 V HN 0.119 nan 8.190 nan 0.000 0.452 70 K N -0.077 120.309 120.400 -0.023 0.000 2.032 70 K HA -0.190 4.129 4.320 -0.000 0.000 0.209 70 K C 2.328 178.910 176.600 -0.030 0.000 1.048 70 K CA 2.059 58.335 56.287 -0.018 0.000 0.927 70 K CB -0.374 32.118 32.500 -0.013 0.000 0.712 70 K HN 0.453 nan 8.250 nan 0.000 0.441 71 T N 1.544 116.075 114.554 -0.038 0.000 2.708 71 T HA -0.156 4.194 4.350 -0.000 0.000 0.266 71 T C 1.662 176.321 174.700 -0.067 0.000 1.037 71 T CA 1.307 63.376 62.100 -0.051 0.000 1.146 71 T CB -0.230 68.608 68.868 -0.050 0.000 0.865 71 T HN 0.144 nan 8.240 nan 0.000 0.435 72 L N 1.243 122.426 121.223 -0.068 0.000 1.990 72 L HA -0.124 4.216 4.340 -0.000 0.000 0.213 72 L C 2.451 179.272 176.870 -0.081 0.000 1.072 72 L CA 1.742 56.535 54.840 -0.077 0.000 0.755 72 L CB -0.800 41.216 42.059 -0.071 0.000 0.889 72 L HN 0.081 nan 8.230 nan 0.000 0.432 73 V N -0.229 119.638 119.914 -0.077 0.000 2.295 73 V HA -0.285 3.835 4.120 -0.000 0.000 0.246 73 V C 2.768 178.755 176.094 -0.178 0.000 1.049 73 V CA 1.884 64.117 62.300 -0.111 0.000 1.024 73 V CB -0.913 30.878 31.823 -0.054 0.000 0.648 73 V HN 0.791 nan 8.190 nan 0.000 0.447 74 S N -0.320 115.305 115.700 -0.125 0.000 2.383 74 S HA -0.230 4.240 4.470 -0.000 0.000 0.227 74 S C 1.869 176.383 174.600 -0.144 0.000 1.026 74 S CA 1.575 59.696 58.200 -0.131 0.000 0.981 74 S CB -0.373 62.787 63.200 -0.068 0.000 0.818 74 S HN 0.534 nan 8.310 nan 0.000 0.472 75 E N 1.483 121.607 120.200 -0.126 0.000 2.072 75 E HA -0.010 4.340 4.350 -0.000 0.000 0.191 75 E C 2.155 178.654 176.600 -0.168 0.000 0.985 75 E CA 1.617 57.934 56.400 -0.138 0.000 0.801 75 E CB -0.950 28.681 29.700 -0.114 0.000 0.750 75 E HN 0.625 nan 8.360 nan 0.000 0.452 76 T N 1.114 115.600 114.554 -0.114 0.000 2.684 76 T HA -0.131 4.219 4.350 -0.000 0.000 0.267 76 T C 1.676 176.332 174.700 -0.074 0.000 1.036 76 T CA 1.284 63.374 62.100 -0.016 0.000 1.148 76 T CB -0.147 68.719 68.868 -0.003 0.000 0.863 76 T HN 0.090 nan 8.240 nan 0.000 0.436 77 I N 1.171 121.619 120.570 -0.203 0.000 2.226 77 I HA -0.063 4.107 4.170 -0.000 0.000 0.245 77 I C 2.528 178.543 176.117 -0.170 0.000 1.100 77 I CA 1.245 62.401 61.300 -0.240 0.000 1.374 77 I CB -1.098 36.619 38.000 -0.470 0.000 1.057 77 I HN 0.210 nan 8.210 nan 0.000 0.413 78 R N 0.916 121.306 120.500 -0.184 0.000 2.066 78 R HA -0.132 4.208 4.340 -0.000 0.000 0.232 78 R C 2.465 178.623 176.300 -0.237 0.000 1.131 78 R CA 1.408 57.406 56.100 -0.169 0.000 0.955 78 R CB -0.043 30.166 30.300 -0.151 0.000 0.851 78 R HN 0.167 nan 8.270 nan 0.000 0.432 79 R N -1.356 118.904 120.500 -0.400 0.000 2.090 79 R HA -0.021 4.319 4.340 -0.000 0.000 0.228 79 R C 1.027 176.881 176.300 -0.742 0.000 1.110 79 R CA 1.364 57.038 56.100 -0.709 0.000 0.973 79 R CB 0.143 29.742 30.300 -1.168 0.000 0.869 79 R HN 0.239 nan 8.270 nan 0.000 0.440 80 F N -2.433 117.477 119.950 -0.067 0.000 2.767 80 F HA 0.389 4.916 4.527 -0.000 0.000 0.323 80 F C 1.440 177.202 175.800 -0.062 0.000 1.091 80 F CA 0.151 58.114 58.000 -0.060 0.000 1.192 80 F CB 0.792 39.753 39.000 -0.065 0.000 1.056 80 F HN 0.121 nan 8.300 nan 0.000 0.571 81 G N 1.469 110.296 108.800 0.045 0.000 2.212 81 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.266 81 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.266 81 G C 0.437 175.350 174.900 0.021 0.000 0.978 81 G CA 0.473 45.582 45.100 0.016 0.000 0.632 81 G HN 0.570 nan 8.290 nan 0.000 0.537 82 R N -1.873 118.643 120.500 0.028 0.000 2.716 82 R HA 0.801 5.141 4.340 -0.000 0.000 0.271 82 R C -2.107 174.190 176.300 -0.005 0.000 1.028 82 R CA -1.151 54.960 56.100 0.018 0.000 0.883 82 R CB 1.209 31.518 30.300 0.016 0.000 1.250 82 R HN 0.783 nan 8.270 nan 0.000 0.465 83 L N 1.269 122.496 121.223 0.006 0.000 2.516 83 L HA 0.441 4.781 4.340 -0.000 0.000 0.267 83 L C -0.976 175.901 176.870 0.012 0.000 0.957 83 L CA -0.079 54.756 54.840 -0.008 0.000 0.860 83 L CB 2.198 44.245 42.059 -0.020 0.000 1.265 83 L HN 0.837 nan 8.230 nan 0.000 0.403 84 D N 2.313 122.703 120.400 -0.016 0.000 2.431 84 D HA 0.173 4.812 4.640 -0.000 0.000 0.227 84 D C -0.280 176.069 176.300 0.081 0.000 1.030 84 D CA 0.534 54.540 54.000 0.010 0.000 0.897 84 D CB 0.958 41.703 40.800 -0.092 0.000 1.058 84 D HN 0.415 nan 8.370 nan 0.000 0.500 85 C N 1.244 120.568 119.300 0.040 0.000 2.701 85 C HA 0.536 4.996 4.460 -0.000 0.000 0.336 85 C C -1.179 173.768 174.990 -0.070 0.000 1.123 85 C CA -0.446 58.581 59.018 0.014 0.000 1.326 85 C CB 0.888 28.645 27.740 0.030 0.000 1.833 85 C HN -0.099 nan 8.230 nan 0.000 0.473 86 V N 6.347 126.234 119.914 -0.046 0.000 2.378 86 V HA 0.457 4.577 4.120 -0.000 0.000 0.288 86 V C -0.241 175.827 176.094 -0.044 0.000 1.016 86 V CA -0.388 61.880 62.300 -0.052 0.000 0.840 86 V CB 1.660 33.468 31.823 -0.024 0.000 0.994 86 V HN 0.702 nan 8.190 nan 0.000 0.431 87 V N 5.246 125.124 119.914 -0.061 0.000 2.311 87 V HA 0.349 4.469 4.120 -0.000 0.000 0.275 87 V C 0.283 176.383 176.094 0.009 0.000 1.022 87 V CA -0.706 61.586 62.300 -0.013 0.000 0.830 87 V CB 1.112 32.932 31.823 -0.004 0.000 1.012 87 V HN 0.800 nan 8.190 nan 0.000 0.452 88 N N 4.192 122.906 118.700 0.023 0.000 2.663 88 N HA 0.097 4.837 4.740 -0.000 0.000 0.250 88 N C 0.730 176.269 175.510 0.048 0.000 1.129 88 N CA 0.085 53.154 53.050 0.031 0.000 0.995 88 N CB 0.767 39.272 38.487 0.029 0.000 1.324 88 N HN 0.731 nan 8.380 nan 0.000 0.512 89 N N 1.068 119.801 118.700 0.056 0.000 2.294 89 N HA 0.059 4.799 4.740 -0.000 0.000 0.186 89 N C 0.168 175.726 175.510 0.080 0.000 1.107 89 N CA -0.266 52.827 53.050 0.073 0.000 0.884 89 N CB 0.397 38.932 38.487 0.081 0.000 1.030 89 N HN 0.381 nan 8.380 nan 0.000 0.482 90 A N -0.121 122.741 122.820 0.071 0.000 2.561 90 A HA 0.516 4.836 4.320 -0.000 0.000 0.234 90 A C 0.748 178.389 177.584 0.095 0.000 1.055 90 A CA 0.798 52.883 52.037 0.080 0.000 0.756 90 A CB -0.538 18.500 19.000 0.063 0.000 0.986 90 A HN 0.508 nan 8.150 nan 0.000 0.505 91 G N -0.059 108.815 108.800 0.124 0.000 2.328 91 G HA2 0.490 4.450 3.960 -0.000 0.000 0.299 91 G HA3 0.490 4.450 3.960 -0.000 0.000 0.299 91 G C -1.529 173.516 174.900 0.242 0.000 1.435 91 G CA -0.407 44.792 45.100 0.165 0.000 0.865 91 G HN 1.530 nan 8.290 nan 0.000 0.601 92 H N -0.342 118.821 119.070 0.154 0.000 2.877 92 H HA 0.621 5.177 4.556 -0.000 0.000 0.347 92 H C -1.252 174.184 175.328 0.181 0.000 1.042 92 H CA -0.665 55.462 56.048 0.132 0.000 1.276 92 H CB 1.590 31.404 29.762 0.087 0.000 1.681 92 H HN 0.610 nan 8.280 nan 0.000 0.521 93 H N 6.523 125.354 119.070 -0.398 0.000 2.594 93 H HA 0.313 4.869 4.556 -0.000 0.000 0.304 93 H C -2.511 172.363 175.328 -0.757 0.000 1.068 93 H CA -2.257 53.369 56.048 -0.703 0.000 1.308 93 H CB 0.913 30.152 29.762 -0.871 0.000 1.409 93 H HN 0.566 nan 8.280 nan 0.000 0.460 94 P HA 0.156 nan 4.420 nan 0.000 0.274 94 P C -2.566 174.706 177.300 -0.046 0.000 1.256 94 P CA -1.279 61.728 63.100 -0.154 0.000 0.795 94 P CB -0.033 31.655 31.700 -0.020 0.000 1.038 95 P HA 0.213 nan 4.420 nan 0.000 0.272 95 P C -2.495 174.760 177.300 -0.075 0.000 1.240 95 P CA -1.486 61.547 63.100 -0.112 0.000 0.791 95 P CB -1.267 30.383 31.700 -0.083 0.000 0.978 96 P HA 0.150 nan 4.420 nan 0.000 0.264 96 P C -0.551 176.722 177.300 -0.045 0.000 1.193 96 P CA 0.620 63.679 63.100 -0.069 0.000 0.763 96 P CB 0.284 31.930 31.700 -0.090 0.000 0.810 97 Q N 2.346 122.126 119.800 -0.033 0.000 2.289 97 Q HA 0.338 4.678 4.340 -0.000 0.000 0.270 97 Q C -0.404 175.580 176.000 -0.027 0.000 1.038 97 Q CA -0.838 54.947 55.803 -0.030 0.000 0.812 97 Q CB 2.695 31.413 28.738 -0.033 0.000 1.300 97 Q HN 0.360 nan 8.270 nan 0.000 0.427 98 R N 1.930 122.418 120.500 -0.020 0.000 2.694 98 R HA 0.064 4.404 4.340 -0.000 0.000 0.268 98 R C -1.531 174.759 176.300 -0.016 0.000 1.061 98 R CA -1.217 54.874 56.100 -0.015 0.000 1.133 98 R CB 0.079 30.374 30.300 -0.009 0.000 1.020 98 R HN 0.342 nan 8.270 nan 0.000 0.475 99 P HA -0.183 nan 4.420 nan 0.000 0.216 99 P C 0.162 177.462 177.300 0.000 0.000 1.150 99 P CA 1.362 64.455 63.100 -0.011 0.000 0.837 99 P CB 0.216 31.916 31.700 0.000 0.000 0.786 100 E N 0.190 120.392 120.200 0.003 0.000 2.265 100 E HA -0.185 4.165 4.350 -0.000 0.000 0.196 100 E C 1.496 178.100 176.600 0.006 0.000 0.996 100 E CA 1.066 57.471 56.400 0.008 0.000 0.832 100 E CB -0.851 28.853 29.700 0.007 0.000 0.756 100 E HN 0.595 nan 8.360 nan 0.000 0.491 101 E N 0.636 120.836 120.200 -0.000 0.000 2.481 101 E HA 0.034 4.384 4.350 -0.000 0.000 0.198 101 E C 0.256 176.855 176.600 -0.002 0.000 1.027 101 E CA 0.215 56.615 56.400 -0.001 0.000 0.900 101 E CB 0.029 29.726 29.700 -0.004 0.000 0.993 101 E HN 0.155 nan 8.360 nan 0.000 0.482 102 T N 0.284 114.834 114.554 -0.006 0.000 2.828 102 T HA 0.368 4.718 4.350 -0.000 0.000 0.290 102 T C 0.393 175.108 174.700 0.026 0.000 1.019 102 T CA -0.493 61.603 62.100 -0.008 0.000 1.031 102 T CB 1.598 70.438 68.868 -0.046 0.000 1.001 102 T HN 0.132 nan 8.240 nan 0.000 0.531 103 S N -0.073 115.654 115.700 0.046 0.000 2.634 103 S HA 0.713 5.183 4.470 -0.000 0.000 0.296 103 S C 1.278 175.959 174.600 0.135 0.000 1.104 103 S CA -0.590 57.654 58.200 0.073 0.000 0.920 103 S CB 1.433 64.667 63.200 0.056 0.000 1.111 103 S HN 1.068 nan 8.310 nan 0.000 0.493 104 A N 0.752 123.648 122.820 0.127 0.000 1.898 104 A HA -0.043 4.277 4.320 -0.000 0.000 0.216 104 A C 2.162 179.821 177.584 0.125 0.000 1.181 104 A CA 1.793 53.916 52.037 0.144 0.000 0.620 104 A CB -1.203 17.836 19.000 0.065 0.000 0.819 104 A HN 0.829 nan 8.150 nan 0.000 0.442 105 Q N -0.247 119.602 119.800 0.082 0.000 2.061 105 Q HA -0.076 4.264 4.340 -0.000 0.000 0.204 105 Q C 2.032 178.086 176.000 0.090 0.000 0.984 105 Q CA 2.100 57.942 55.803 0.065 0.000 0.846 105 Q CB -0.868 27.896 28.738 0.042 0.000 0.902 105 Q HN 0.566 nan 8.270 nan 0.000 0.421 106 G N -0.833 108.025 108.800 0.098 0.000 2.422 106 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.218 106 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.218 106 G C 1.350 176.343 174.900 0.155 0.000 1.146 106 G CA 0.563 45.721 45.100 0.097 0.000 0.769 106 G HN 0.450 nan 8.290 nan 0.000 0.547 107 F N 0.974 120.935 119.950 0.018 0.000 2.102 107 F HA -0.055 4.472 4.527 -0.000 0.000 0.298 107 F C 3.116 178.921 175.800 0.008 0.000 1.105 107 F CA 0.994 59.002 58.000 0.014 0.000 1.239 107 F CB 0.103 39.106 39.000 0.006 0.000 0.991 107 F HN 0.022 nan 8.300 nan 0.000 0.474 108 R N 0.091 120.720 120.500 0.215 0.000 2.083 108 R HA -0.226 4.114 4.340 -0.000 0.000 0.237 108 R C 2.136 178.488 176.300 0.085 0.000 1.137 108 R CA 1.981 58.128 56.100 0.077 0.000 0.951 108 R CB -0.637 29.678 30.300 0.025 0.000 0.851 108 R HN 0.448 nan 8.270 nan 0.000 0.434 109 Q N 0.246 120.100 119.800 0.089 0.000 2.077 109 Q HA -0.204 4.136 4.340 -0.000 0.000 0.206 109 Q C 2.117 178.166 176.000 0.082 0.000 0.989 109 Q CA 1.403 57.245 55.803 0.065 0.000 0.853 109 Q CB -0.187 28.581 28.738 0.050 0.000 0.907 109 Q HN 0.167 nan 8.270 nan 0.000 0.418 110 L N 0.300 121.600 121.223 0.128 0.000 2.093 110 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 110 L C 1.897 178.848 176.870 0.134 0.000 1.085 110 L CA 1.456 56.382 54.840 0.144 0.000 0.755 110 L CB -0.326 41.825 42.059 0.152 0.000 0.904 110 L HN 0.212 nan 8.230 nan 0.000 0.435 111 L N -0.931 120.382 121.223 0.151 0.000 2.046 111 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 111 L C 2.604 179.509 176.870 0.058 0.000 1.077 111 L CA 0.953 55.850 54.840 0.095 0.000 0.747 111 L CB -0.610 41.479 42.059 0.050 0.000 0.896 111 L HN 0.247 nan 8.230 nan 0.000 0.432 112 E N 0.240 120.471 120.200 0.052 0.000 2.038 112 E HA -0.220 4.130 4.350 -0.000 0.000 0.195 112 E C 2.309 178.940 176.600 0.051 0.000 1.000 112 E CA 1.406 57.832 56.400 0.042 0.000 0.803 112 E CB -0.456 29.263 29.700 0.032 0.000 0.750 112 E HN 0.456 nan 8.360 nan 0.000 0.448 113 L N 0.808 122.065 121.223 0.057 0.000 2.046 113 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 113 L C 1.836 178.753 176.870 0.078 0.000 1.077 113 L CA 1.260 56.139 54.840 0.064 0.000 0.747 113 L CB -0.319 41.783 42.059 0.072 0.000 0.896 113 L HN 0.051 nan 8.230 nan 0.000 0.432 114 N N -1.547 117.200 118.700 0.078 0.000 2.414 114 N HA 0.041 4.781 4.740 -0.000 0.000 0.177 114 N C 1.338 176.872 175.510 0.041 0.000 1.062 114 N CA 0.409 53.495 53.050 0.061 0.000 0.890 114 N CB 0.575 39.084 38.487 0.036 0.000 1.070 114 N HN 0.119 nan 8.380 nan 0.000 0.454 115 L N -0.606 120.645 121.223 0.046 0.000 2.586 115 L HA 0.389 4.729 4.340 -0.000 0.000 0.204 115 L C 1.360 178.277 176.870 0.079 0.000 1.053 115 L CA 0.756 55.623 54.840 0.045 0.000 0.856 115 L CB -0.249 41.823 42.059 0.021 0.000 1.192 115 L HN -0.081 nan 8.230 nan 0.000 0.484 116 L N -0.158 121.110 121.223 0.074 0.000 2.217 116 L HA 0.066 4.406 4.340 -0.000 0.000 0.211 116 L C 2.363 179.329 176.870 0.160 0.000 1.107 116 L CA 1.072 55.984 54.840 0.119 0.000 0.783 116 L CB -0.935 41.161 42.059 0.062 0.000 0.919 116 L HN 0.449 nan 8.230 nan 0.000 0.442 117 G N -0.713 108.146 108.800 0.099 0.000 2.421 117 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.216 117 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.216 117 G C 1.582 176.522 174.900 0.066 0.000 1.171 117 G CA 1.271 46.415 45.100 0.073 0.000 0.775 117 G HN 0.241 nan 8.290 nan 0.000 0.543 118 T N 0.023 114.623 114.554 0.076 0.000 2.684 118 T HA -0.210 4.139 4.350 -0.000 0.000 0.267 118 T C 1.947 176.688 174.700 0.069 0.000 1.036 118 T CA 1.503 63.641 62.100 0.063 0.000 1.148 118 T CB -0.367 68.541 68.868 0.066 0.000 0.863 118 T HN 0.381 nan 8.240 nan 0.000 0.436 119 Y N 2.001 122.302 120.300 0.003 0.000 2.097 119 Y HA -0.220 4.330 4.550 -0.000 0.000 0.282 119 Y C 2.577 178.477 175.900 0.000 0.000 1.152 119 Y CA 1.833 59.933 58.100 -0.000 0.000 1.136 119 Y CB -0.921 37.537 38.460 -0.003 0.000 0.975 119 Y HN 0.117 nan 8.280 nan 0.000 0.498 120 T N 1.201 115.683 114.554 -0.120 0.000 2.737 120 T HA -0.160 4.190 4.350 -0.000 0.000 0.265 120 T C 1.797 176.394 174.700 -0.171 0.000 1.038 120 T CA 1.426 63.409 62.100 -0.194 0.000 1.144 120 T CB -0.700 68.171 68.868 0.005 0.000 0.866 120 T HN 0.323 nan 8.240 nan 0.000 0.434 121 L N 1.236 122.407 121.223 -0.086 0.000 2.017 121 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 121 L C 2.462 179.284 176.870 -0.081 0.000 1.073 121 L CA 1.927 56.729 54.840 -0.063 0.000 0.745 121 L CB -1.339 40.701 42.059 -0.031 0.000 0.894 121 L HN 0.188 nan 8.230 nan 0.000 0.432 122 T N -0.369 114.126 114.554 -0.100 0.000 2.684 122 T HA -0.262 4.088 4.350 -0.000 0.000 0.267 122 T C 1.865 176.483 174.700 -0.136 0.000 1.036 122 T CA 1.861 63.905 62.100 -0.093 0.000 1.148 122 T CB -0.244 68.580 68.868 -0.072 0.000 0.863 122 T HN 0.370 nan 8.240 nan 0.000 0.436 123 K N 0.709 120.956 120.400 -0.255 0.000 2.032 123 K HA -0.047 4.273 4.320 -0.000 0.000 0.209 123 K C 2.174 178.680 176.600 -0.156 0.000 1.048 123 K CA 1.270 57.393 56.287 -0.273 0.000 0.927 123 K CB -0.312 31.887 32.500 -0.502 0.000 0.712 123 K HN 0.281 nan 8.250 nan 0.000 0.441 124 L N 0.036 121.189 121.223 -0.117 0.000 2.156 124 L HA -0.053 4.286 4.340 -0.000 0.000 0.208 124 L C 2.481 179.385 176.870 0.057 0.000 1.095 124 L CA 0.936 55.758 54.840 -0.031 0.000 0.770 124 L CB -0.300 41.748 42.059 -0.018 0.000 0.914 124 L HN 0.297 nan 8.230 nan 0.000 0.439 125 A N -0.386 122.457 122.820 0.037 0.000 2.016 125 A HA -0.034 4.285 4.320 -0.000 0.000 0.217 125 A C 2.223 179.864 177.584 0.095 0.000 1.162 125 A CA 0.639 52.743 52.037 0.111 0.000 0.662 125 A CB -0.391 18.632 19.000 0.039 0.000 0.812 125 A HN 0.299 nan 8.150 nan 0.000 0.450 126 L N -0.271 120.944 121.223 -0.012 0.000 2.042 126 L HA -0.132 4.208 4.340 -0.000 0.000 0.210 126 L C -0.559 176.245 176.870 -0.110 0.000 1.076 126 L CA 1.496 56.302 54.840 -0.057 0.000 0.749 126 L CB -1.115 40.886 42.059 -0.096 0.000 0.893 126 L HN 0.235 nan 8.230 nan 0.000 0.432 127 P HA -0.209 nan 4.420 nan 0.000 0.216 127 P C 0.902 177.985 177.300 -0.361 0.000 1.150 127 P CA 1.680 64.571 63.100 -0.350 0.000 0.843 127 P CB -0.056 31.327 31.700 -0.528 0.000 0.787 128 Y N -1.686 118.585 120.300 -0.047 0.000 2.365 128 Y HA 0.050 4.600 4.550 -0.000 0.000 0.293 128 Y C 2.295 178.181 175.900 -0.023 0.000 1.119 128 Y CA 0.329 58.410 58.100 -0.031 0.000 1.203 128 Y CB -1.080 37.365 38.460 -0.025 0.000 1.026 128 Y HN -0.181 nan 8.280 nan 0.000 0.549 129 L N -0.196 121.094 121.223 0.111 0.000 2.131 129 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 129 L C 2.424 179.318 176.870 0.039 0.000 1.092 129 L CA 1.318 56.196 54.840 0.064 0.000 0.759 129 L CB -0.418 41.668 42.059 0.045 0.000 0.903 129 L HN 0.183 nan 8.230 nan 0.000 0.435 130 R N -0.407 120.093 120.500 0.000 0.000 2.075 130 R HA -0.166 4.174 4.340 -0.000 0.000 0.232 130 R C 2.598 178.912 176.300 0.023 0.000 1.126 130 R CA 1.374 57.477 56.100 0.006 0.000 0.963 130 R CB -0.317 29.939 30.300 -0.072 0.000 0.858 130 R HN 0.050 nan 8.270 nan 0.000 0.435 131 K N 0.690 121.094 120.400 0.006 0.000 2.063 131 K HA -0.106 4.214 4.320 -0.000 0.000 0.208 131 K C 2.025 178.648 176.600 0.039 0.000 1.048 131 K CA 1.853 58.153 56.287 0.021 0.000 0.928 131 K CB -0.327 32.190 32.500 0.028 0.000 0.713 131 K HN 0.521 nan 8.250 nan 0.000 0.442 132 S N -0.414 115.315 115.700 0.048 0.000 2.575 132 S HA 0.040 4.509 4.470 -0.000 0.000 0.215 132 S C 0.190 174.814 174.600 0.041 0.000 0.966 132 S CA 0.074 58.297 58.200 0.039 0.000 0.911 132 S CB -0.020 63.202 63.200 0.036 0.000 0.780 132 S HN 0.456 nan 8.310 nan 0.000 0.514 133 Q N 0.653 120.484 119.800 0.051 0.000 2.435 133 Q HA -0.126 4.214 4.340 -0.000 0.000 0.312 133 Q C 0.531 176.573 176.000 0.069 0.000 1.333 133 Q CA 0.938 56.777 55.803 0.061 0.000 0.883 133 Q CB -2.408 26.364 28.738 0.057 0.000 1.170 133 Q HN 0.761 nan 8.270 nan 0.000 0.443 134 G N 0.861 109.702 108.800 0.068 0.000 2.508 134 G HA2 0.493 4.453 3.960 -0.000 0.000 0.278 134 G HA3 0.493 4.453 3.960 -0.000 0.000 0.278 134 G C 0.263 175.211 174.900 0.079 0.000 1.389 134 G CA 0.120 45.270 45.100 0.083 0.000 1.050 134 G HN 0.513 nan 8.290 nan 0.000 0.522 135 N N -3.374 115.375 118.700 0.081 0.000 2.525 135 N HA 0.540 5.280 4.740 -0.000 0.000 0.270 135 N C -1.631 173.901 175.510 0.037 0.000 1.321 135 N CA -0.841 52.242 53.050 0.054 0.000 0.797 135 N CB 2.304 40.819 38.487 0.047 0.000 1.529 135 N HN 0.383 nan 8.380 nan 0.000 0.491 136 V N 0.831 120.760 119.914 0.025 0.000 2.495 136 V HA 0.503 4.623 4.120 -0.000 0.000 0.298 136 V C -0.553 175.553 176.094 0.021 0.000 1.031 136 V CA -0.577 61.733 62.300 0.018 0.000 0.871 136 V CB 1.114 32.946 31.823 0.015 0.000 0.988 136 V HN 0.646 nan 8.190 nan 0.000 0.432 137 I N 4.739 125.324 120.570 0.025 0.000 2.410 137 I HA 0.436 4.606 4.170 -0.000 0.000 0.286 137 I C -0.583 175.559 176.117 0.041 0.000 1.009 137 I CA -0.510 60.814 61.300 0.040 0.000 1.111 137 I CB 1.649 39.690 38.000 0.068 0.000 1.262 137 I HN 0.529 nan 8.210 nan 0.000 0.443 138 N N 6.974 125.698 118.700 0.039 0.000 2.438 138 N HA 0.389 5.129 4.740 -0.000 0.000 0.282 138 N C -0.510 175.029 175.510 0.049 0.000 1.037 138 N CA -0.520 52.554 53.050 0.040 0.000 0.942 138 N CB 2.123 40.629 38.487 0.033 0.000 1.136 138 N HN 0.368 nan 8.380 nan 0.000 0.481 139 I N 1.252 121.856 120.570 0.056 0.000 2.281 139 I HA 0.132 4.302 4.170 -0.000 0.000 0.293 139 I C 1.322 177.471 176.117 0.053 0.000 1.085 139 I CA 0.120 61.459 61.300 0.065 0.000 1.257 139 I CB -0.306 37.743 38.000 0.081 0.000 1.430 139 I HN 0.381 nan 8.210 nan 0.000 0.489 140 S N 4.413 120.138 115.700 0.042 0.000 2.389 140 S HA 0.562 5.032 4.470 -0.000 0.000 0.230 140 S C 0.228 174.850 174.600 0.037 0.000 1.197 140 S CA -0.179 58.029 58.200 0.015 0.000 1.092 140 S CB 1.007 64.208 63.200 0.002 0.000 1.050 140 S HN 0.657 nan 8.310 nan 0.000 0.466 141 S N -0.728 114.988 115.700 0.026 0.000 2.537 141 S HA 0.367 4.837 4.470 -0.000 0.000 0.271 141 S C 0.064 174.703 174.600 0.064 0.000 1.148 141 S CA -0.574 57.673 58.200 0.079 0.000 0.868 141 S CB 1.101 64.377 63.200 0.127 0.000 1.115 141 S HN 0.598 nan 8.310 nan 0.000 0.461 142 L N 5.404 126.681 121.223 0.089 0.000 2.089 142 L HA -0.089 4.251 4.340 -0.000 0.000 0.213 142 L C 2.333 179.247 176.870 0.072 0.000 1.079 142 L CA 3.024 57.910 54.840 0.076 0.000 0.758 142 L CB -0.757 41.355 42.059 0.089 0.000 0.891 142 L HN 0.830 nan 8.230 nan 0.000 0.433 143 V N -2.830 117.144 119.914 0.100 0.000 2.759 143 V HA 0.006 4.126 4.120 -0.000 0.000 0.256 143 V C 2.354 178.472 176.094 0.039 0.000 1.080 143 V CA 1.388 63.745 62.300 0.096 0.000 1.101 143 V CB -1.884 30.043 31.823 0.173 0.000 0.698 143 V HN 0.427 nan 8.190 nan 0.000 0.477 144 G N 0.023 108.825 108.800 0.003 0.000 2.432 144 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.219 144 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.219 144 G C 1.617 176.517 174.900 0.000 0.000 1.135 144 G CA 1.165 46.250 45.100 -0.025 0.000 0.767 144 G HN 0.877 nan 8.290 nan 0.000 0.550 145 A N 0.733 123.562 122.820 0.015 0.000 1.887 145 A HA 0.295 4.615 4.320 -0.000 0.000 0.212 145 A C 2.248 179.845 177.584 0.022 0.000 1.198 145 A CA 1.252 53.299 52.037 0.017 0.000 0.628 145 A CB -0.139 18.874 19.000 0.021 0.000 0.847 145 A HN 0.695 nan 8.150 nan 0.000 0.449 146 I N -4.518 116.071 120.570 0.031 0.000 4.082 146 I HA 0.541 4.711 4.170 -0.000 0.000 0.337 146 I C 0.874 177.015 176.117 0.039 0.000 1.352 146 I CA 0.166 61.486 61.300 0.034 0.000 1.097 146 I CB -0.005 38.018 38.000 0.038 0.000 1.048 146 I HN 0.431 nan 8.210 nan 0.000 0.393 147 G N 1.995 110.819 108.800 0.041 0.000 2.814 147 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.677 147 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.677 147 G C -0.910 174.028 174.900 0.064 0.000 1.429 147 G CA 0.069 45.196 45.100 0.045 0.000 0.868 147 G HN 0.819 nan 8.290 nan 0.000 0.553 148 Q N -0.573 119.267 119.800 0.067 0.000 2.391 148 Q HA 0.664 5.004 4.340 -0.000 0.000 0.279 148 Q C -0.038 175.994 176.000 0.054 0.000 1.028 148 Q CA -0.294 55.555 55.803 0.077 0.000 0.836 148 Q CB 1.791 30.602 28.738 0.122 0.000 1.414 148 Q HN 2.199 nan 8.270 nan 0.000 0.397 149 A N 2.213 125.059 122.820 0.043 0.000 2.425 149 A HA 0.233 4.553 4.320 -0.000 0.000 0.249 149 A C -0.055 177.540 177.584 0.018 0.000 1.084 149 A CA 0.578 52.630 52.037 0.026 0.000 0.781 149 A CB 0.246 19.258 19.000 0.020 0.000 1.019 149 A HN 0.986 nan 8.150 nan 0.000 0.490 150 Q N -1.144 118.660 119.800 0.006 0.000 2.475 150 Q HA -0.227 4.113 4.340 -0.000 0.000 0.280 150 Q C 0.182 176.181 176.000 -0.000 0.000 1.234 150 Q CA 0.892 56.692 55.803 -0.006 0.000 0.873 150 Q CB -1.655 27.073 28.738 -0.017 0.000 1.256 150 Q HN 1.682 nan 8.270 nan 0.000 0.475 151 A N -1.060 121.760 122.820 -0.000 0.000 3.214 151 A HA 0.396 4.716 4.320 -0.000 0.000 0.203 151 A C 0.647 178.204 177.584 -0.044 0.000 0.960 151 A CA -0.024 52.011 52.037 -0.004 0.000 1.113 151 A CB 0.328 19.367 19.000 0.065 0.000 1.280 151 A HN 0.136 nan 8.150 nan 0.000 0.573 152 V N 0.834 120.692 119.914 -0.093 0.000 2.255 152 V HA -0.160 3.960 4.120 -0.000 0.000 0.247 152 V C -0.106 175.810 176.094 -0.297 0.000 1.051 152 V CA 2.994 65.212 62.300 -0.136 0.000 1.018 152 V CB -0.963 30.791 31.823 -0.116 0.000 0.641 152 V HN 0.499 nan 8.190 nan 0.000 0.445 153 P HA -0.189 nan 4.420 nan 0.000 0.215 153 P C 1.574 178.662 177.300 -0.353 0.000 1.153 153 P CA 1.523 64.062 63.100 -0.935 0.000 0.853 153 P CB -0.151 31.012 31.700 -0.896 0.000 0.788 154 Y N 0.381 120.486 120.300 -0.325 0.000 2.145 154 Y HA -0.208 4.342 4.550 -0.000 0.000 0.286 154 Y C 2.112 177.903 175.900 -0.183 0.000 1.145 154 Y CA 1.374 59.304 58.100 -0.283 0.000 1.148 154 Y CB -1.036 37.109 38.460 -0.525 0.000 0.981 154 Y HN -0.305 nan 8.280 nan 0.000 0.507 155 V N 0.593 120.417 119.914 -0.150 0.000 2.332 155 V HA -0.371 3.749 4.120 -0.000 0.000 0.248 155 V C 2.692 178.715 176.094 -0.119 0.000 1.055 155 V CA 1.894 64.116 62.300 -0.130 0.000 1.038 155 V CB -1.650 30.162 31.823 -0.018 0.000 0.651 155 V HN 0.594 nan 8.190 nan 0.000 0.450 156 A N 0.762 123.549 122.820 -0.055 0.000 1.883 156 A HA -0.274 4.046 4.320 -0.000 0.000 0.217 156 A C 2.529 180.128 177.584 0.024 0.000 1.186 156 A CA 2.830 54.904 52.037 0.061 0.000 0.624 156 A CB -1.143 18.043 19.000 0.310 0.000 0.822 156 A HN 0.661 nan 8.150 nan 0.000 0.444 157 T N -2.684 111.856 114.554 -0.023 0.000 2.833 157 T HA -0.113 4.237 4.350 -0.000 0.000 0.269 157 T C 1.769 176.390 174.700 -0.132 0.000 1.054 157 T CA 1.514 63.583 62.100 -0.052 0.000 1.135 157 T CB -0.169 68.661 68.868 -0.062 0.000 0.869 157 T HN 0.294 nan 8.240 nan 0.000 0.466 158 K N 1.181 121.435 120.400 -0.243 0.000 2.167 158 K HA 0.226 4.546 4.320 -0.000 0.000 0.203 158 K C 2.665 179.204 176.600 -0.101 0.000 1.052 158 K CA 1.126 57.286 56.287 -0.211 0.000 0.956 158 K CB -1.151 31.154 32.500 -0.325 0.000 0.735 158 K HN 0.526 nan 8.250 nan 0.000 0.451 159 G N 1.440 110.193 108.800 -0.077 0.000 2.440 159 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.218 159 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.218 159 G C 1.704 176.591 174.900 -0.022 0.000 1.154 159 G CA 1.268 46.348 45.100 -0.033 0.000 0.767 159 G HN 0.356 nan 8.290 nan 0.000 0.552 160 A N 0.186 122.993 122.820 -0.022 0.000 1.883 160 A HA 0.025 4.345 4.320 -0.000 0.000 0.217 160 A C 2.631 180.209 177.584 -0.010 0.000 1.186 160 A CA 1.983 54.011 52.037 -0.014 0.000 0.624 160 A CB -0.778 18.215 19.000 -0.011 0.000 0.822 160 A HN 0.272 nan 8.150 nan 0.000 0.444 161 V N -0.328 119.576 119.914 -0.017 0.000 2.287 161 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 161 V C 2.758 178.854 176.094 0.003 0.000 1.053 161 V CA 2.558 64.857 62.300 -0.003 0.000 1.027 161 V CB -1.298 30.517 31.823 -0.012 0.000 0.646 161 V HN 0.615 nan 8.190 nan 0.000 0.447 162 T N 0.146 114.696 114.554 -0.006 0.000 2.788 162 T HA -0.124 4.226 4.350 -0.000 0.000 0.268 162 T C 2.023 176.726 174.700 0.004 0.000 1.044 162 T CA 1.543 63.644 62.100 0.001 0.000 1.139 162 T CB -0.377 68.490 68.868 -0.002 0.000 0.867 162 T HN 0.573 nan 8.240 nan 0.000 0.454 163 A N 1.430 124.251 122.820 0.001 0.000 1.873 163 A HA 0.007 4.327 4.320 -0.000 0.000 0.215 163 A C 2.308 179.897 177.584 0.008 0.000 1.186 163 A CA 1.632 53.670 52.037 0.003 0.000 0.616 163 A CB -0.715 18.285 19.000 -0.001 0.000 0.823 163 A HN 0.501 nan 8.150 nan 0.000 0.442 164 M N -0.275 119.333 119.600 0.013 0.000 2.149 164 M HA -0.158 4.322 4.480 -0.000 0.000 0.261 164 M C 1.980 178.298 176.300 0.031 0.000 1.064 164 M CA 2.182 57.498 55.300 0.027 0.000 1.102 164 M CB -0.470 32.154 32.600 0.039 0.000 1.369 164 M HN 0.436 nan 8.290 nan 0.000 0.408 165 T N 1.095 115.663 114.554 0.024 0.000 2.699 165 T HA -0.210 4.140 4.350 -0.000 0.000 0.268 165 T C 1.662 176.371 174.700 0.015 0.000 1.036 165 T CA 1.943 64.056 62.100 0.021 0.000 1.147 165 T CB -0.232 68.646 68.868 0.017 0.000 0.862 165 T HN 0.501 nan 8.240 nan 0.000 0.446 166 K N 0.813 121.220 120.400 0.010 0.000 2.057 166 K HA 0.120 4.439 4.320 -0.000 0.000 0.206 166 K C 2.702 179.307 176.600 0.008 0.000 1.050 166 K CA 1.039 57.328 56.287 0.004 0.000 0.935 166 K CB -0.234 32.266 32.500 0.000 0.000 0.715 166 K HN 0.284 nan 8.250 nan 0.000 0.439 167 A N 1.245 124.074 122.820 0.015 0.000 1.898 167 A HA -0.139 4.180 4.320 -0.000 0.000 0.216 167 A C 2.088 179.690 177.584 0.030 0.000 1.181 167 A CA 1.088 53.137 52.037 0.020 0.000 0.620 167 A CB -0.512 18.502 19.000 0.022 0.000 0.819 167 A HN 0.182 nan 8.150 nan 0.000 0.442 168 L N -0.205 121.039 121.223 0.035 0.000 2.046 168 L HA -0.080 4.260 4.340 -0.000 0.000 0.208 168 L C 2.802 179.694 176.870 0.036 0.000 1.077 168 L CA 1.957 56.821 54.840 0.040 0.000 0.747 168 L CB -0.734 41.350 42.059 0.041 0.000 0.896 168 L HN 0.379 nan 8.230 nan 0.000 0.432 169 A N -0.651 122.183 122.820 0.023 0.000 1.927 169 A HA -0.253 4.067 4.320 -0.000 0.000 0.220 169 A C 2.296 179.889 177.584 0.015 0.000 1.185 169 A CA 2.320 54.365 52.037 0.013 0.000 0.639 169 A CB -0.950 18.047 19.000 -0.006 0.000 0.820 169 A HN 0.487 nan 8.150 nan 0.000 0.451 170 L N -0.803 120.428 121.223 0.014 0.000 2.027 170 L HA -0.167 4.173 4.340 -0.000 0.000 0.206 170 L C 2.196 179.085 176.870 0.031 0.000 1.074 170 L CA 1.459 56.306 54.840 0.011 0.000 0.745 170 L CB -0.611 41.453 42.059 0.008 0.000 0.898 170 L HN 0.329 nan 8.230 nan 0.000 0.433 171 D N -0.164 120.268 120.400 0.053 0.000 2.149 171 D HA -0.167 4.473 4.640 -0.000 0.000 0.198 171 D C 1.906 178.309 176.300 0.171 0.000 0.990 171 D CA 1.165 55.222 54.000 0.094 0.000 0.839 171 D CB 0.013 40.863 40.800 0.084 0.000 0.948 171 D HN 0.292 nan 8.370 nan 0.000 0.460 172 E N -0.047 120.241 120.200 0.147 0.000 2.474 172 E HA 0.026 4.376 4.350 -0.000 0.000 0.195 172 E C 1.953 178.661 176.600 0.180 0.000 1.039 172 E CA 0.036 56.575 56.400 0.232 0.000 0.881 172 E CB 0.258 30.034 29.700 0.126 0.000 0.970 172 E HN 0.237 nan 8.360 nan 0.000 0.486 173 S N 1.120 116.862 115.700 0.069 0.000 2.402 173 S HA -0.051 4.419 4.470 -0.000 0.000 0.229 173 S C -0.738 173.821 174.600 -0.069 0.000 1.021 173 S CA 0.503 58.707 58.200 0.007 0.000 0.974 173 S CB -1.326 61.864 63.200 -0.016 0.000 0.800 173 S HN 0.083 nan 8.310 nan 0.000 0.484 174 P HA -0.040 nan 4.420 nan 0.000 0.221 174 P C 0.250 177.205 177.300 -0.575 0.000 1.145 174 P CA 0.985 63.825 63.100 -0.434 0.000 0.795 174 P CB -0.275 31.020 31.700 -0.675 0.000 0.775 175 Y N -2.197 118.104 120.300 0.002 0.000 2.485 175 Y HA 0.396 4.946 4.550 -0.000 0.000 0.260 175 Y C 1.814 177.718 175.900 0.006 0.000 1.173 175 Y CA 0.154 58.255 58.100 0.000 0.000 1.252 175 Y CB -0.362 38.094 38.460 -0.007 0.000 1.123 175 Y HN -0.055 nan 8.280 nan 0.000 0.524 176 G N 0.516 109.363 108.800 0.078 0.000 2.155 176 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.257 176 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.257 176 G C -0.221 174.725 174.900 0.078 0.000 0.983 176 G CA 0.276 45.415 45.100 0.066 0.000 0.676 176 G HN 0.153 nan 8.290 nan 0.000 0.528 177 V N 1.263 121.236 119.914 0.098 0.000 2.348 177 V HA 0.427 4.547 4.120 -0.000 0.000 0.270 177 V C 1.017 177.143 176.094 0.054 0.000 1.037 177 V CA -0.532 61.815 62.300 0.078 0.000 0.872 177 V CB 0.956 32.829 31.823 0.083 0.000 1.002 177 V HN 0.408 nan 8.190 nan 0.000 0.464 178 R N 3.362 123.885 120.500 0.037 0.000 2.441 178 R HA 0.645 4.985 4.340 -0.000 0.000 0.284 178 R C -0.950 175.358 176.300 0.013 0.000 1.070 178 R CA -0.340 55.768 56.100 0.014 0.000 1.047 178 R CB 1.471 31.770 30.300 -0.002 0.000 1.016 178 R HN 0.504 nan 8.270 nan 0.000 0.477 179 V N 3.867 123.784 119.914 0.004 0.000 2.462 179 V HA 0.331 4.451 4.120 -0.000 0.000 0.288 179 V C -0.731 175.364 176.094 0.002 0.000 1.020 179 V CA -0.866 61.439 62.300 0.009 0.000 0.857 179 V CB 1.375 33.208 31.823 0.016 0.000 1.013 179 V HN 0.778 nan 8.190 nan 0.000 0.431 180 N N 2.377 121.080 118.700 0.005 0.000 2.380 180 N HA 0.761 5.501 4.740 -0.000 0.000 0.290 180 N C -0.848 174.674 175.510 0.021 0.000 1.236 180 N CA -0.314 52.740 53.050 0.006 0.000 0.780 180 N CB 2.561 41.047 38.487 -0.002 0.000 1.438 180 N HN 0.818 nan 8.380 nan 0.000 0.491 181 C N -0.801 118.514 119.300 0.026 0.000 2.889 181 C HA 0.767 5.227 4.460 -0.000 0.000 0.307 181 C C -0.412 174.606 174.990 0.047 0.000 1.251 181 C CA -0.862 58.178 59.018 0.036 0.000 1.593 181 C CB 0.137 27.895 27.740 0.029 0.000 2.104 181 C HN 0.637 nan 8.230 nan 0.000 0.476 182 I N 2.079 122.683 120.570 0.056 0.000 2.441 182 I HA 0.414 4.584 4.170 -0.000 0.000 0.295 182 I C 0.119 176.273 176.117 0.060 0.000 0.994 182 I CA 0.006 61.345 61.300 0.064 0.000 1.144 182 I CB 2.082 40.128 38.000 0.076 0.000 1.314 182 I HN 0.769 nan 8.210 nan 0.000 0.445 183 S N 6.909 122.644 115.700 0.059 0.000 2.516 183 S HA 0.398 4.868 4.470 -0.000 0.000 0.268 183 S C -2.449 172.195 174.600 0.075 0.000 1.251 183 S CA -1.232 57.005 58.200 0.062 0.000 1.153 183 S CB 0.769 63.999 63.200 0.050 0.000 1.009 183 S HN 0.303 nan 8.310 nan 0.000 0.479 184 P HA 0.290 nan 4.420 nan 0.000 0.272 184 P C 0.657 178.030 177.300 0.122 0.000 1.223 184 P CA -0.114 63.047 63.100 0.102 0.000 0.784 184 P CB 0.689 32.458 31.700 0.115 0.000 0.923 185 G N 1.446 110.317 108.800 0.119 0.000 3.434 185 G HA2 0.094 4.053 3.960 -0.000 0.000 0.192 185 G HA3 0.094 4.053 3.960 -0.000 0.000 0.192 185 G C -0.236 174.778 174.900 0.191 0.000 1.704 185 G CA -0.235 44.950 45.100 0.141 0.000 0.936 185 G HN 0.439 nan 8.290 nan 0.000 0.623 186 N N 1.507 120.318 118.700 0.185 0.000 2.415 186 N HA 0.278 5.018 4.740 -0.000 0.000 0.246 186 N C -0.788 174.781 175.510 0.099 0.000 1.078 186 N CA 0.061 53.254 53.050 0.239 0.000 0.942 186 N CB 1.337 39.937 38.487 0.187 0.000 1.140 186 N HN 0.072 nan 8.380 nan 0.000 0.501 187 I N 1.846 122.511 120.570 0.158 0.000 2.362 187 I HA 0.191 4.361 4.170 -0.000 0.000 0.289 187 I C 0.297 176.460 176.117 0.077 0.000 0.994 187 I CA -0.842 60.520 61.300 0.103 0.000 1.158 187 I CB 1.340 39.414 38.000 0.123 0.000 1.315 187 I HN 0.392 nan 8.210 nan 0.000 0.451 188 W N 8.525 129.725 121.300 -0.166 0.000 2.446 188 W HA 0.299 4.959 4.660 -0.000 0.000 0.316 188 W C -0.694 175.811 176.519 -0.024 0.000 1.376 188 W CA 0.116 57.346 57.345 -0.191 0.000 1.300 188 W CB 0.902 30.228 29.460 -0.223 0.000 1.351 188 W HN 0.715 nan 8.180 nan 0.000 0.530 189 T N 2.875 117.073 114.554 -0.594 0.000 2.841 189 T HA 0.385 4.735 4.350 -0.000 0.000 0.296 189 T C -2.245 172.067 174.700 -0.647 0.000 1.166 189 T CA -1.526 60.303 62.100 -0.451 0.000 1.007 189 T CB 2.106 70.888 68.868 -0.144 0.000 1.253 189 T HN 0.069 nan 8.240 nan 0.000 0.511 190 P HA 0.037 nan 4.420 nan 0.000 0.218 190 P C 1.698 178.866 177.300 -0.221 0.000 1.148 190 P CA 0.399 63.323 63.100 -0.293 0.000 0.822 190 P CB 0.035 31.644 31.700 -0.152 0.000 0.784 191 L N -2.186 118.938 121.223 -0.164 0.000 2.012 191 L HA -0.133 4.207 4.340 -0.000 0.000 0.210 191 L C 2.397 179.176 176.870 -0.151 0.000 1.073 191 L CA 1.759 56.522 54.840 -0.130 0.000 0.748 191 L CB -0.749 41.255 42.059 -0.091 0.000 0.891 191 L HN -0.026 nan 8.230 nan 0.000 0.431 192 W N 0.584 121.691 121.300 -0.321 0.000 2.338 192 W HA -0.283 4.377 4.660 -0.000 0.000 0.304 192 W C 2.637 178.989 176.519 -0.277 0.000 1.212 192 W CA 2.000 59.173 57.345 -0.286 0.000 1.264 192 W CB 0.034 29.342 29.460 -0.254 0.000 1.142 192 W HN 0.227 nan 8.180 nan 0.000 0.512 193 E N -0.012 120.107 120.200 -0.136 0.000 2.160 193 E HA -0.286 4.064 4.350 -0.000 0.000 0.195 193 E C 1.842 178.446 176.600 0.008 0.000 0.991 193 E CA 1.599 57.981 56.400 -0.030 0.000 0.810 193 E CB -0.120 29.459 29.700 -0.202 0.000 0.742 193 E HN 0.387 nan 8.360 nan 0.000 0.466 194 E N -0.094 120.060 120.200 -0.078 0.000 2.046 194 E HA -0.110 4.240 4.350 -0.000 0.000 0.190 194 E C 2.154 178.682 176.600 -0.120 0.000 0.982 194 E CA 0.674 57.024 56.400 -0.082 0.000 0.800 194 E CB 0.103 29.745 29.700 -0.097 0.000 0.756 194 E HN 0.243 nan 8.360 nan 0.000 0.449 195 L N 0.181 121.274 121.223 -0.217 0.000 2.056 195 L HA -0.128 4.212 4.340 -0.000 0.000 0.207 195 L C 2.574 179.282 176.870 -0.269 0.000 1.078 195 L CA 0.952 55.601 54.840 -0.318 0.000 0.749 195 L CB -0.485 41.236 42.059 -0.563 0.000 0.901 195 L HN 0.183 nan 8.230 nan 0.000 0.433 196 A N 0.354 123.042 122.820 -0.220 0.000 1.917 196 A HA -0.246 4.074 4.320 -0.000 0.000 0.219 196 A C 2.498 180.088 177.584 0.009 0.000 1.182 196 A CA 1.859 53.875 52.037 -0.034 0.000 0.633 196 A CB -0.774 18.389 19.000 0.272 0.000 0.819 196 A HN 0.420 nan 8.150 nan 0.000 0.448 197 A N -1.213 121.614 122.820 0.010 0.000 2.131 197 A HA -0.001 4.319 4.320 -0.000 0.000 0.220 197 A C 2.006 179.582 177.584 -0.013 0.000 1.158 197 A CA 1.509 53.554 52.037 0.012 0.000 0.665 197 A CB -0.427 18.578 19.000 0.008 0.000 0.795 197 A HN 0.502 nan 8.150 nan 0.000 0.460 198 L N -0.836 120.359 121.223 -0.046 0.000 2.509 198 L HA 0.132 4.472 4.340 -0.000 0.000 0.222 198 L C 0.601 177.441 176.870 -0.049 0.000 1.123 198 L CA -0.017 54.791 54.840 -0.055 0.000 0.856 198 L CB -0.049 41.955 42.059 -0.093 0.000 0.985 198 L HN 0.274 nan 8.230 nan 0.000 0.456 199 M N -0.534 119.041 119.600 -0.043 0.000 2.227 199 M HA 0.234 4.714 4.480 -0.000 0.000 0.316 199 M C -1.054 175.241 176.300 -0.010 0.000 1.144 199 M CA -2.435 52.846 55.300 -0.031 0.000 1.121 199 M CB -0.574 32.013 32.600 -0.023 0.000 1.440 199 M HN -0.269 nan 8.290 nan 0.000 0.473 200 P HA -0.085 nan 4.420 nan 0.000 0.216 200 P C -0.206 177.099 177.300 0.009 0.000 1.150 200 P CA 1.415 64.515 63.100 0.001 0.000 0.837 200 P CB 0.257 31.957 31.700 -0.000 0.000 0.786 201 D N -2.344 118.066 120.400 0.016 0.000 2.346 201 D HA 0.161 4.801 4.640 -0.000 0.000 0.255 201 D C -2.161 174.164 176.300 0.042 0.000 1.276 201 D CA -2.137 51.878 54.000 0.025 0.000 0.941 201 D CB 1.208 42.021 40.800 0.023 0.000 1.199 201 D HN -0.152 nan 8.370 nan 0.000 0.537 202 P HA -0.065 nan 4.420 nan 0.000 0.214 202 P C 1.288 178.647 177.300 0.099 0.000 1.162 202 P CA 1.052 64.201 63.100 0.082 0.000 0.879 202 P CB 0.519 32.266 31.700 0.079 0.000 0.786 203 R N -0.076 120.464 120.500 0.067 0.000 2.080 203 R HA -0.113 4.227 4.340 -0.000 0.000 0.236 203 R C 2.414 178.739 176.300 0.041 0.000 1.137 203 R CA 1.817 57.945 56.100 0.046 0.000 0.943 203 R CB -1.507 28.806 30.300 0.021 0.000 0.846 203 R HN 0.127 nan 8.270 nan 0.000 0.431 204 A N 0.251 123.095 122.820 0.040 0.000 1.940 204 A HA -0.201 4.119 4.320 -0.000 0.000 0.219 204 A C 2.238 179.862 177.584 0.066 0.000 1.176 204 A CA 1.983 54.042 52.037 0.038 0.000 0.631 204 A CB -0.633 18.386 19.000 0.031 0.000 0.814 204 A HN 0.280 nan 8.150 nan 0.000 0.446 205 S N -0.807 114.952 115.700 0.099 0.000 2.402 205 S HA -0.028 4.442 4.470 -0.000 0.000 0.229 205 S C 1.741 176.506 174.600 0.275 0.000 1.021 205 S CA 1.174 59.470 58.200 0.161 0.000 0.974 205 S CB -0.418 62.874 63.200 0.153 0.000 0.800 205 S HN 0.539 nan 8.310 nan 0.000 0.484 206 I N 0.671 121.379 120.570 0.230 0.000 2.286 206 I HA -0.103 4.067 4.170 -0.000 0.000 0.245 206 I C 2.546 178.639 176.117 -0.040 0.000 1.104 206 I CA 0.865 62.246 61.300 0.136 0.000 1.397 206 I CB -0.180 37.857 38.000 0.061 0.000 1.072 206 I HN 0.132 nan 8.210 nan 0.000 0.417 207 R N 1.419 121.906 120.500 -0.020 0.000 2.080 207 R HA -0.204 4.136 4.340 -0.000 0.000 0.236 207 R C 2.100 178.392 176.300 -0.013 0.000 1.137 207 R CA 1.803 57.876 56.100 -0.044 0.000 0.943 207 R CB -0.296 29.990 30.300 -0.024 0.000 0.846 207 R HN 0.341 nan 8.270 nan 0.000 0.431 208 E N -1.290 118.937 120.200 0.044 0.000 2.085 208 E HA -0.142 4.208 4.350 -0.000 0.000 0.194 208 E C 1.880 178.533 176.600 0.088 0.000 0.994 208 E CA 1.169 57.609 56.400 0.067 0.000 0.801 208 E CB -0.277 29.480 29.700 0.094 0.000 0.743 208 E HN 0.633 nan 8.360 nan 0.000 0.453 209 G N 0.773 109.658 108.800 0.140 0.000 2.422 209 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.218 209 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.218 209 G C 1.527 176.396 174.900 -0.051 0.000 1.146 209 G CA 0.620 45.806 45.100 0.144 0.000 0.769 209 G HN 0.097 nan 8.290 nan 0.000 0.547 210 M N -0.124 119.399 119.600 -0.128 0.000 2.132 210 M HA 0.152 4.632 4.480 -0.000 0.000 0.263 210 M C 2.239 178.496 176.300 -0.071 0.000 1.065 210 M CA 1.018 56.231 55.300 -0.145 0.000 1.122 210 M CB -0.225 32.266 32.600 -0.181 0.000 1.365 210 M HN 0.084 nan 8.290 nan 0.000 0.411 211 L N -0.365 120.835 121.223 -0.038 0.000 2.610 211 L HA 0.041 4.381 4.340 -0.000 0.000 0.232 211 L C 2.425 179.300 176.870 0.008 0.000 1.149 211 L CA -0.072 54.758 54.840 -0.016 0.000 0.872 211 L CB -0.694 41.360 42.059 -0.009 0.000 0.992 211 L HN 0.248 nan 8.230 nan 0.000 0.447 212 A N -0.812 122.022 122.820 0.024 0.000 2.119 212 A HA -0.045 4.275 4.320 -0.000 0.000 0.217 212 A C 0.884 178.489 177.584 0.035 0.000 1.153 212 A CA 0.625 52.690 52.037 0.047 0.000 0.692 212 A CB -0.147 18.902 19.000 0.083 0.000 0.799 212 A HN 0.316 nan 8.150 nan 0.000 0.458 213 Q N -0.522 119.286 119.800 0.014 0.000 2.271 213 Q HA 0.353 4.693 4.340 -0.000 0.000 0.258 213 Q C -1.853 174.146 176.000 -0.002 0.000 0.936 213 Q CA -2.340 53.467 55.803 0.006 0.000 0.909 213 Q CB 1.576 30.311 28.738 -0.007 0.000 1.253 213 Q HN 0.095 nan 8.270 nan 0.000 0.440 214 P HA -0.193 nan 4.420 nan 0.000 0.217 214 P C 0.625 177.918 177.300 -0.013 0.000 1.148 214 P CA 1.235 64.333 63.100 -0.004 0.000 0.828 214 P CB 0.291 31.989 31.700 -0.003 0.000 0.783 215 L N -1.635 119.578 121.223 -0.017 0.000 2.353 215 L HA -0.015 4.325 4.340 -0.000 0.000 0.220 215 L C 1.785 178.634 176.870 -0.036 0.000 1.133 215 L CA 1.176 56.000 54.840 -0.025 0.000 0.798 215 L CB -1.277 40.767 42.059 -0.026 0.000 0.922 215 L HN 0.157 nan 8.230 nan 0.000 0.445 216 G N 0.996 109.773 108.800 -0.038 0.000 2.143 216 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.249 216 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.249 216 G C 0.277 175.132 174.900 -0.076 0.000 0.981 216 G CA 0.545 45.615 45.100 -0.050 0.000 0.665 216 G HN 0.567 nan 8.290 nan 0.000 0.528 217 R N -1.809 118.643 120.500 -0.080 0.000 2.781 217 R HA 0.840 5.180 4.340 -0.000 0.000 0.269 217 R C -0.087 176.147 176.300 -0.109 0.000 1.025 217 R CA -1.291 54.740 56.100 -0.115 0.000 0.914 217 R CB 0.847 31.083 30.300 -0.107 0.000 1.236 217 R HN 0.120 nan 8.270 nan 0.000 0.465 218 M N 0.629 120.138 119.600 -0.152 0.000 2.267 218 M HA 0.387 4.867 4.480 -0.000 0.000 0.303 218 M C 0.694 176.963 176.300 -0.052 0.000 1.164 218 M CA -0.425 54.802 55.300 -0.121 0.000 1.060 218 M CB 1.550 34.023 32.600 -0.212 0.000 1.455 218 M HN 0.877 nan 8.290 nan 0.000 0.483 219 G N 0.445 109.240 108.800 -0.008 0.000 2.562 219 G HA2 0.439 4.399 3.960 -0.000 0.000 0.275 219 G HA3 0.439 4.399 3.960 -0.000 0.000 0.275 219 G C -1.071 173.860 174.900 0.052 0.000 1.196 219 G CA -0.523 44.589 45.100 0.020 0.000 0.908 219 G HN 0.654 nan 8.290 nan 0.000 0.524 220 Q N 0.359 120.188 119.800 0.047 0.000 2.309 220 Q HA 0.257 4.597 4.340 -0.000 0.000 0.264 220 Q C -1.711 174.321 176.000 0.052 0.000 1.008 220 Q CA -1.768 54.072 55.803 0.062 0.000 0.853 220 Q CB 2.833 31.599 28.738 0.047 0.000 1.314 220 Q HN 0.207 nan 8.270 nan 0.000 0.448 221 P HA -0.280 nan 4.420 nan 0.000 0.217 221 P C 0.687 178.012 177.300 0.043 0.000 1.148 221 P CA 1.673 64.803 63.100 0.051 0.000 0.834 221 P CB 0.179 31.906 31.700 0.045 0.000 0.783 222 A N -0.086 122.754 122.820 0.033 0.000 1.940 222 A HA -0.255 4.064 4.320 -0.000 0.000 0.219 222 A C 2.114 179.702 177.584 0.008 0.000 1.176 222 A CA 1.790 53.839 52.037 0.018 0.000 0.631 222 A CB -1.115 17.893 19.000 0.013 0.000 0.814 222 A HN 0.243 nan 8.150 nan 0.000 0.446 223 E N -0.433 119.775 120.200 0.013 0.000 2.152 223 E HA -0.070 4.280 4.350 -0.000 0.000 0.192 223 E C 1.907 178.515 176.600 0.012 0.000 0.983 223 E CA 1.060 57.463 56.400 0.004 0.000 0.818 223 E CB -0.186 29.517 29.700 0.006 0.000 0.758 223 E HN 0.451 nan 8.360 nan 0.000 0.467 224 V N 0.873 120.806 119.914 0.031 0.000 2.427 224 V HA -0.154 3.966 4.120 -0.000 0.000 0.248 224 V C 2.365 178.482 176.094 0.039 0.000 1.051 224 V CA 1.841 64.168 62.300 0.045 0.000 1.048 224 V CB -1.014 30.849 31.823 0.066 0.000 0.666 224 V HN 0.372 nan 8.190 nan 0.000 0.456 225 G N -0.019 108.797 108.800 0.026 0.000 2.418 225 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.217 225 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.217 225 G C 1.772 176.619 174.900 -0.089 0.000 1.158 225 G CA 1.077 46.176 45.100 -0.002 0.000 0.771 225 G HN 0.605 nan 8.290 nan 0.000 0.545 226 A N 1.201 123.982 122.820 -0.065 0.000 1.902 226 A HA 0.236 4.556 4.320 -0.000 0.000 0.217 226 A C 2.818 180.379 177.584 -0.040 0.000 1.181 226 A CA 2.295 54.284 52.037 -0.079 0.000 0.623 226 A CB -0.788 18.178 19.000 -0.055 0.000 0.818 226 A HN 0.808 nan 8.150 nan 0.000 0.443 227 A N -0.223 122.598 122.820 0.002 0.000 1.933 227 A HA 0.161 4.481 4.320 -0.000 0.000 0.218 227 A C 2.484 180.129 177.584 0.101 0.000 1.175 227 A CA 2.072 54.154 52.037 0.076 0.000 0.628 227 A CB -0.930 18.109 19.000 0.065 0.000 0.814 227 A HN 1.029 nan 8.150 nan 0.000 0.444 228 A N -0.611 122.226 122.820 0.028 0.000 1.898 228 A HA 0.030 4.349 4.320 -0.000 0.000 0.216 228 A C 2.212 179.721 177.584 -0.126 0.000 1.181 228 A CA 1.683 53.748 52.037 0.045 0.000 0.620 228 A CB -0.909 18.197 19.000 0.176 0.000 0.819 228 A HN 0.378 nan 8.150 nan 0.000 0.442 229 V N -0.809 118.832 119.914 -0.454 0.000 2.343 229 V HA -0.242 3.878 4.120 -0.000 0.000 0.247 229 V C 2.272 178.199 176.094 -0.278 0.000 1.051 229 V CA 2.110 63.996 62.300 -0.691 0.000 1.036 229 V CB -1.014 30.407 31.823 -0.670 0.000 0.654 229 V HN 0.648 nan 8.190 nan 0.000 0.451 230 F N 0.647 120.462 119.950 -0.225 0.000 2.046 230 F HA -0.213 4.314 4.527 -0.000 0.000 0.297 230 F C 2.105 177.847 175.800 -0.097 0.000 1.123 230 F CA 1.766 59.688 58.000 -0.129 0.000 1.199 230 F CB -0.617 38.334 39.000 -0.082 0.000 0.972 230 F HN 0.021 nan 8.300 nan 0.000 0.474 231 L N 0.078 121.124 121.223 -0.294 0.000 2.013 231 L HA -0.289 4.051 4.340 -0.000 0.000 0.212 231 L C 2.790 179.486 176.870 -0.291 0.000 1.073 231 L CA 1.530 56.154 54.840 -0.360 0.000 0.753 231 L CB -1.196 40.810 42.059 -0.088 0.000 0.890 231 L HN 0.365 nan 8.230 nan 0.000 0.432 232 A N -0.620 122.073 122.820 -0.211 0.000 1.873 232 A HA -0.188 4.132 4.320 -0.000 0.000 0.215 232 A C 2.446 179.819 177.584 -0.353 0.000 1.186 232 A CA 2.012 53.900 52.037 -0.248 0.000 0.616 232 A CB -0.490 18.353 19.000 -0.262 0.000 0.823 232 A HN 0.524 nan 8.150 nan 0.000 0.442 233 S N -0.800 114.660 115.700 -0.400 0.000 2.483 233 S HA 0.059 4.529 4.470 -0.000 0.000 0.221 233 S C 1.141 175.696 174.600 -0.075 0.000 1.030 233 S CA 0.729 58.806 58.200 -0.207 0.000 0.925 233 S CB -0.122 62.971 63.200 -0.178 0.000 0.795 233 S HN 0.707 nan 8.310 nan 0.000 0.511 234 E N 0.411 120.495 120.200 -0.192 0.000 2.639 234 E HA 0.418 4.768 4.350 -0.000 0.000 0.225 234 E C 0.592 177.035 176.600 -0.262 0.000 0.921 234 E CA 0.281 56.607 56.400 -0.124 0.000 1.184 234 E CB 0.477 30.216 29.700 0.064 0.000 1.160 234 E HN 0.411 nan 8.360 nan 0.000 0.547 235 A N 1.964 124.445 122.820 -0.564 0.000 3.019 235 A HA 0.135 4.455 4.320 -0.000 0.000 0.262 235 A C 0.602 178.086 177.584 -0.167 0.000 1.509 235 A CA -0.391 51.334 52.037 -0.520 0.000 1.159 235 A CB -0.622 17.874 19.000 -0.840 0.000 1.042 235 A HN 0.064 nan 8.150 nan 0.000 0.641 236 N N -0.351 118.321 118.700 -0.046 0.000 2.512 236 N HA -0.070 4.670 4.740 -0.000 0.000 0.183 236 N C 0.356 175.954 175.510 0.146 0.000 1.073 236 N CA 0.840 53.912 53.050 0.037 0.000 0.911 236 N CB -0.189 38.331 38.487 0.054 0.000 0.964 236 N HN 0.612 nan 8.380 nan 0.000 0.447 237 F N 0.711 120.643 119.950 -0.030 0.000 2.647 237 F HA 0.298 4.825 4.527 -0.000 0.000 0.300 237 F C -0.282 175.512 175.800 -0.010 0.000 1.106 237 F CA -1.181 56.813 58.000 -0.011 0.000 1.313 237 F CB 0.068 39.071 39.000 0.004 0.000 1.007 237 F HN -0.217 nan 8.300 nan 0.000 0.536 238 C N 0.446 119.714 119.300 -0.053 0.000 2.281 238 C HA 0.684 5.144 4.460 -0.000 0.000 0.325 238 C C 0.323 175.247 174.990 -0.109 0.000 1.282 238 C CA -0.441 58.511 59.018 -0.109 0.000 1.640 238 C CB 0.471 28.171 27.740 -0.066 0.000 2.288 238 C HN 0.413 nan 8.230 nan 0.000 0.507 239 T N 0.830 115.306 114.554 -0.130 0.000 2.956 239 T HA 0.569 4.919 4.350 -0.000 0.000 0.312 239 T C 0.533 175.190 174.700 -0.072 0.000 1.151 239 T CA 0.868 62.917 62.100 -0.084 0.000 1.024 239 T CB 1.146 69.967 68.868 -0.078 0.000 1.140 239 T HN 1.575 nan 8.240 nan 0.000 0.473 240 G N 3.146 111.923 108.800 -0.039 0.000 2.155 240 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.257 240 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.257 240 G C 0.289 175.177 174.900 -0.020 0.000 0.983 240 G CA 0.597 45.681 45.100 -0.026 0.000 0.676 240 G HN 1.256 nan 8.290 nan 0.000 0.528 241 I N -2.269 118.291 120.570 -0.017 0.000 2.713 241 I HA 0.783 4.953 4.170 -0.000 0.000 0.300 241 I C 0.114 176.240 176.117 0.015 0.000 1.009 241 I CA -0.947 60.353 61.300 -0.001 0.000 1.305 241 I CB 1.426 39.432 38.000 0.010 0.000 1.430 241 I HN 0.085 nan 8.210 nan 0.000 0.546 242 E N 4.863 125.076 120.200 0.021 0.000 2.102 242 E HA 0.302 4.652 4.350 -0.000 0.000 0.263 242 E C -1.524 175.100 176.600 0.040 0.000 0.894 242 E CA -0.951 55.466 56.400 0.029 0.000 0.746 242 E CB 1.442 31.156 29.700 0.022 0.000 1.129 242 E HN 0.652 nan 8.360 nan 0.000 0.416 243 L N 6.566 127.821 121.223 0.054 0.000 2.268 243 L HA 0.321 4.661 4.340 -0.000 0.000 0.289 243 L C -1.193 175.710 176.870 0.054 0.000 1.064 243 L CA -0.190 54.689 54.840 0.066 0.000 0.824 243 L CB 0.578 42.698 42.059 0.100 0.000 1.202 243 L HN 0.604 nan 8.230 nan 0.000 0.433 244 L N 6.123 127.371 121.223 0.042 0.000 2.319 244 L HA 0.335 4.675 4.340 -0.000 0.000 0.280 244 L C -0.243 176.648 176.870 0.034 0.000 1.099 244 L CA -0.507 54.356 54.840 0.038 0.000 0.828 244 L CB 1.100 43.176 42.059 0.030 0.000 1.150 244 L HN 0.339 nan 8.230 nan 0.000 0.442 245 V N 2.348 122.288 119.914 0.043 0.000 2.260 245 V HA 0.147 4.267 4.120 -0.000 0.000 0.263 245 V C 0.701 176.823 176.094 0.045 0.000 1.036 245 V CA -0.004 62.319 62.300 0.038 0.000 0.874 245 V CB 0.587 32.437 31.823 0.044 0.000 1.116 245 V HN 0.971 nan 8.190 nan 0.000 0.454 246 T N -2.352 112.223 114.554 0.037 0.000 3.087 246 T HA 0.264 4.614 4.350 -0.000 0.000 0.283 246 T C 1.468 176.186 174.700 0.030 0.000 0.956 246 T CA 0.644 62.770 62.100 0.044 0.000 0.894 246 T CB 0.668 69.563 68.868 0.046 0.000 1.160 246 T HN 1.160 nan 8.240 nan 0.000 0.532 247 G N 1.366 110.175 108.800 0.015 0.000 2.258 247 G HA2 0.103 4.063 3.960 -0.000 0.000 0.274 247 G HA3 0.103 4.063 3.960 -0.000 0.000 0.274 247 G C 1.190 176.092 174.900 0.003 0.000 1.021 247 G CA 0.575 45.677 45.100 0.003 0.000 0.798 247 G HN 1.918 nan 8.290 nan 0.000 0.507 248 G N -1.952 106.852 108.800 0.007 0.000 2.137 248 G HA2 0.110 4.070 3.960 -0.000 0.000 0.237 248 G HA3 0.110 4.070 3.960 -0.000 0.000 0.237 248 G C 1.422 176.328 174.900 0.010 0.000 1.002 248 G CA 1.136 46.239 45.100 0.004 0.000 0.702 248 G HN 2.019 nan 8.290 nan 0.000 0.515 249 A N 0.590 123.423 122.820 0.022 0.000 1.972 249 A HA 0.071 4.391 4.320 -0.000 0.000 0.219 249 A C 2.139 179.741 177.584 0.029 0.000 1.169 249 A CA 2.112 54.169 52.037 0.033 0.000 0.635 249 A CB -0.217 18.814 19.000 0.053 0.000 0.810 249 A HN 0.983 nan 8.150 nan 0.000 0.446 250 E N 0.391 120.604 120.200 0.023 0.000 2.511 250 E HA 0.010 4.359 4.350 -0.000 0.000 0.196 250 E C 0.168 176.762 176.600 -0.010 0.000 1.066 250 E CA 0.080 56.488 56.400 0.013 0.000 0.871 250 E CB -0.492 29.217 29.700 0.014 0.000 0.863 250 E HN 0.582 nan 8.360 nan 0.000 0.520 251 L N 0.766 121.980 121.223 -0.014 0.000 2.325 251 L HA 0.521 4.861 4.340 -0.000 0.000 0.279 251 L C 0.914 177.752 176.870 -0.052 0.000 1.054 251 L CA 0.123 54.941 54.840 -0.037 0.000 0.804 251 L CB 1.466 43.509 42.059 -0.027 0.000 1.200 251 L HN 0.264 nan 8.230 nan 0.000 0.436 252 G N 1.129 109.861 108.800 -0.113 0.000 2.855 252 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.352 252 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.352 252 G C -1.001 173.808 174.900 -0.152 0.000 1.415 252 G CA -0.669 44.337 45.100 -0.156 0.000 0.871 252 G HN 0.384 nan 8.290 nan 0.000 0.543 253 Y N 0.512 120.819 120.300 0.011 0.000 2.326 253 Y HA 0.525 5.075 4.550 -0.000 0.000 0.333 253 Y C 1.389 177.296 175.900 0.012 0.000 1.240 253 Y CA 0.960 59.066 58.100 0.012 0.000 1.365 253 Y CB 1.342 39.808 38.460 0.009 0.000 1.289 253 Y HN 1.007 nan 8.280 nan 0.000 0.548 254 G N -0.552 108.374 108.800 0.210 0.000 3.085 254 G HA2 0.452 4.412 3.960 -0.000 0.000 0.264 254 G HA3 0.452 4.412 3.960 -0.000 0.000 0.264 254 G C -1.626 173.326 174.900 0.086 0.000 1.206 254 G CA -0.606 44.562 45.100 0.114 0.000 0.809 254 G HN 0.888 nan 8.290 nan 0.000 0.592 255 C N 0.009 119.346 119.300 0.062 0.000 2.291 255 C HA 0.821 5.281 4.460 -0.000 0.000 0.322 255 C C 0.460 175.478 174.990 0.046 0.000 1.205 255 C CA -1.115 57.929 59.018 0.044 0.000 1.495 255 C CB 0.884 28.645 27.740 0.034 0.000 2.127 255 C HN 0.507 nan 8.230 nan 0.000 0.452 256 K N 1.819 122.245 120.400 0.044 0.000 2.380 256 K HA 0.386 4.706 4.320 -0.000 0.000 0.198 256 K C 0.640 177.259 176.600 0.032 0.000 1.070 256 K CA 0.451 56.765 56.287 0.044 0.000 1.040 256 K CB 0.993 33.526 32.500 0.055 0.000 0.903 256 K HN 0.848 nan 8.250 nan 0.000 0.549 257 A N 1.112 123.947 122.820 0.024 0.000 2.384 257 A HA 0.644 4.964 4.320 -0.000 0.000 0.312 257 A C 0.018 177.611 177.584 0.014 0.000 1.113 257 A CA -0.450 51.597 52.037 0.017 0.000 0.779 257 A CB 1.279 20.286 19.000 0.012 0.000 1.307 257 A HN 0.106 nan 8.150 nan 0.000 0.436 258 S N 0.000 115.707 115.700 0.011 0.000 2.498 258 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 258 S CA 0.000 58.206 58.200 0.009 0.000 1.107 258 S CB 0.000 63.206 63.200 0.010 0.000 0.593 258 S HN 0.000 nan 8.310 nan 0.000 0.517