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_K 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 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 0.000 174.925 174.900 0.042 0.000 0.946 4 G CA 0.000 45.120 45.100 0.034 0.000 0.502 5 T N 0.457 115.039 114.554 0.045 0.000 2.975 5 T HA 0.077 4.427 4.350 -0.000 0.000 0.261 5 T C 2.555 177.298 174.700 0.071 0.000 0.984 5 T CA 0.600 62.729 62.100 0.048 0.000 0.911 5 T CB -0.014 68.874 68.868 0.034 0.000 1.127 5 T HN 0.351 nan 8.240 nan 0.000 0.514 6 R N 0.232 120.784 120.500 0.087 0.000 2.127 6 R HA -0.050 4.290 4.340 -0.000 0.000 0.238 6 R C 0.565 177.005 176.300 0.233 0.000 1.134 6 R CA 1.317 57.487 56.100 0.117 0.000 0.975 6 R CB -0.816 29.532 30.300 0.078 0.000 0.865 6 R HN 0.492 nan 8.270 nan 0.000 0.447 7 Y N 0.582 120.908 120.300 0.043 0.000 2.712 7 Y HA 0.518 5.068 4.550 -0.000 0.000 0.250 7 Y C -0.215 175.724 175.900 0.064 0.000 1.101 7 Y CA -1.369 56.776 58.100 0.075 0.000 1.118 7 Y CB 0.376 38.924 38.460 0.147 0.000 1.203 7 Y HN 0.215 nan 8.280 nan 0.000 0.587 8 A N -0.192 122.659 122.820 0.053 0.000 2.445 8 A HA 0.466 4.786 4.320 -0.000 0.000 0.242 8 A C 1.544 179.070 177.584 -0.098 0.000 1.075 8 A CA 0.916 52.946 52.037 -0.011 0.000 0.777 8 A CB -0.468 18.537 19.000 0.009 0.000 1.013 8 A HN 1.307 nan 8.150 nan 0.000 0.493 9 G N 0.500 109.240 108.800 -0.100 0.000 2.176 9 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.253 9 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.253 9 G C 0.190 174.983 174.900 -0.178 0.000 0.979 9 G CA 0.575 45.607 45.100 -0.114 0.000 0.641 9 G HN 0.735 nan 8.290 nan 0.000 0.530 10 K N 0.012 120.254 120.400 -0.263 0.000 2.208 10 K HA 0.740 5.060 4.320 -0.000 0.000 0.247 10 K C -0.384 176.065 176.600 -0.252 0.000 0.953 10 K CA -0.732 55.331 56.287 -0.372 0.000 0.837 10 K CB 2.694 34.653 32.500 -0.901 0.000 1.131 10 K HN 0.163 nan 8.250 nan 0.000 0.431 11 V N 2.036 121.823 119.914 -0.212 0.000 2.409 11 V HA 0.349 4.468 4.120 -0.000 0.000 0.291 11 V C -0.465 175.532 176.094 -0.163 0.000 1.020 11 V CA -0.942 61.233 62.300 -0.210 0.000 0.848 11 V CB 1.742 33.459 31.823 -0.177 0.000 0.990 11 V HN 0.400 nan 8.190 nan 0.000 0.430 12 V N 5.424 125.216 119.914 -0.204 0.000 2.540 12 V HA 0.495 4.615 4.120 -0.000 0.000 0.302 12 V C -0.228 175.736 176.094 -0.217 0.000 1.035 12 V CA -0.711 61.435 62.300 -0.257 0.000 0.873 12 V CB 2.145 33.651 31.823 -0.529 0.000 0.992 12 V HN 0.579 nan 8.190 nan 0.000 0.428 13 V N 5.471 125.281 119.914 -0.174 0.000 2.370 13 V HA 0.428 4.548 4.120 -0.000 0.000 0.279 13 V C -0.173 175.852 176.094 -0.114 0.000 1.029 13 V CA -0.448 61.782 62.300 -0.117 0.000 0.870 13 V CB 1.795 33.569 31.823 -0.080 0.000 0.984 13 V HN 0.634 nan 8.190 nan 0.000 0.451 14 V N 4.658 124.527 119.914 -0.075 0.000 2.357 14 V HA 0.409 4.529 4.120 -0.000 0.000 0.284 14 V C 0.511 176.611 176.094 0.009 0.000 1.018 14 V CA -0.524 61.760 62.300 -0.027 0.000 0.841 14 V CB 1.791 33.620 31.823 0.011 0.000 0.991 14 V HN 0.996 nan 8.190 nan 0.000 0.437 15 T N 0.988 115.552 114.554 0.016 0.000 2.913 15 T HA 0.538 4.888 4.350 -0.000 0.000 0.287 15 T C 1.106 175.841 174.700 0.059 0.000 1.008 15 T CA 0.335 62.454 62.100 0.031 0.000 1.067 15 T CB 1.397 70.280 68.868 0.025 0.000 0.996 15 T HN 1.849 nan 8.240 nan 0.000 0.513 16 G N 0.939 109.783 108.800 0.074 0.000 2.305 16 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.287 16 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.287 16 G C 0.785 175.742 174.900 0.094 0.000 1.036 16 G CA 0.153 45.307 45.100 0.089 0.000 0.887 16 G HN 1.477 nan 8.290 nan 0.000 0.505 17 G N -0.684 108.179 108.800 0.105 0.000 3.042 17 G HA2 0.395 4.355 3.960 -0.000 0.000 0.212 17 G HA3 0.395 4.355 3.960 -0.000 0.000 0.212 17 G C 1.420 176.388 174.900 0.113 0.000 1.166 17 G CA 0.935 46.099 45.100 0.106 0.000 0.767 17 G HN 1.079 nan 8.290 nan 0.000 0.546 18 G N 0.495 109.365 108.800 0.117 0.000 2.448 18 G HA2 0.211 4.171 3.960 -0.000 0.000 0.218 18 G HA3 0.211 4.171 3.960 -0.000 0.000 0.218 18 G C 0.870 175.797 174.900 0.046 0.000 1.135 18 G CA 0.542 45.691 45.100 0.082 0.000 0.784 18 G HN 0.698 nan 8.290 nan 0.000 0.543 19 R N -3.306 117.227 120.500 0.054 0.000 2.756 19 R HA 0.534 4.874 4.340 -0.000 0.000 0.273 19 R C 0.706 177.035 176.300 0.048 0.000 1.030 19 R CA -0.086 56.039 56.100 0.042 0.000 0.887 19 R CB -0.089 30.224 30.300 0.021 0.000 1.274 19 R HN 0.751 nan 8.270 nan 0.000 0.461 20 G N 1.008 109.830 108.800 0.037 0.000 2.611 20 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.301 20 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.301 20 G C 0.909 175.846 174.900 0.062 0.000 1.233 20 G CA 0.576 45.694 45.100 0.031 0.000 0.993 20 G HN 0.638 nan 8.290 nan 0.000 0.553 21 I N 1.625 122.230 120.570 0.059 0.000 2.151 21 I HA -0.161 4.009 4.170 -0.000 0.000 0.243 21 I C 3.148 179.314 176.117 0.083 0.000 1.080 21 I CA 2.106 63.450 61.300 0.072 0.000 1.339 21 I CB -0.935 37.106 38.000 0.069 0.000 1.039 21 I HN 0.652 nan 8.210 nan 0.000 0.409 22 G N 0.454 109.304 108.800 0.083 0.000 2.442 22 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.219 22 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.219 22 G C 1.832 176.791 174.900 0.098 0.000 1.141 22 G CA 0.859 46.014 45.100 0.092 0.000 0.763 22 G HN 0.517 nan 8.290 nan 0.000 0.554 23 A N 0.694 123.567 122.820 0.088 0.000 1.968 23 A HA 0.241 4.561 4.320 -0.000 0.000 0.217 23 A C 2.654 180.293 177.584 0.092 0.000 1.169 23 A CA 1.836 53.926 52.037 0.088 0.000 0.638 23 A CB -0.798 18.247 19.000 0.074 0.000 0.812 23 A HN 0.483 nan 8.150 nan 0.000 0.446 24 G N 0.155 109.010 108.800 0.092 0.000 2.408 24 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.217 24 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.217 24 G C 1.498 176.452 174.900 0.090 0.000 1.150 24 G CA 1.102 46.253 45.100 0.085 0.000 0.776 24 G HN 0.477 nan 8.290 nan 0.000 0.542 25 I N 0.304 120.945 120.570 0.117 0.000 2.202 25 I HA -0.138 4.032 4.170 -0.000 0.000 0.242 25 I C 2.770 179.043 176.117 0.260 0.000 1.091 25 I CA 0.419 61.826 61.300 0.179 0.000 1.368 25 I CB -0.308 37.812 38.000 0.199 0.000 1.058 25 I HN 0.011 nan 8.210 nan 0.000 0.410 26 V N 0.964 120.992 119.914 0.190 0.000 2.287 26 V HA -0.310 3.810 4.120 -0.000 0.000 0.248 26 V C 2.596 178.791 176.094 0.169 0.000 1.053 26 V CA 1.984 64.389 62.300 0.176 0.000 1.027 26 V CB -0.766 31.128 31.823 0.118 0.000 0.646 26 V HN 0.370 nan 8.190 nan 0.000 0.447 27 R N -0.142 120.431 120.500 0.121 0.000 2.081 27 R HA -0.108 4.232 4.340 -0.000 0.000 0.235 27 R C 2.455 178.802 176.300 0.080 0.000 1.131 27 R CA 1.454 57.608 56.100 0.090 0.000 0.960 27 R CB -0.648 29.692 30.300 0.067 0.000 0.856 27 R HN 0.544 nan 8.270 nan 0.000 0.436 28 A N 0.508 123.364 122.820 0.060 0.000 1.908 28 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 28 A C 1.912 179.468 177.584 -0.046 0.000 1.181 28 A CA 1.342 53.361 52.037 -0.029 0.000 0.627 28 A CB -0.623 18.313 19.000 -0.107 0.000 0.818 28 A HN 0.229 nan 8.150 nan 0.000 0.445 29 F N -0.415 119.555 119.950 0.033 0.000 2.206 29 F HA -0.096 4.431 4.527 -0.000 0.000 0.298 29 F C 2.437 178.270 175.800 0.055 0.000 1.090 29 F CA 1.355 59.386 58.000 0.051 0.000 1.323 29 F CB -0.371 38.663 39.000 0.056 0.000 1.028 29 F HN 0.021 nan 8.300 nan 0.000 0.492 30 V N 0.335 120.378 119.914 0.215 0.000 2.343 30 V HA -0.298 3.822 4.120 -0.000 0.000 0.247 30 V C 1.977 178.125 176.094 0.090 0.000 1.051 30 V CA 1.882 64.257 62.300 0.125 0.000 1.036 30 V CB -0.625 31.253 31.823 0.092 0.000 0.654 30 V HN 0.367 nan 8.190 nan 0.000 0.451 31 N N -0.206 118.536 118.700 0.070 0.000 2.396 31 N HA -0.082 4.658 4.740 -0.000 0.000 0.180 31 N C 1.917 177.452 175.510 0.043 0.000 1.028 31 N CA 1.185 54.260 53.050 0.042 0.000 0.893 31 N CB -0.136 38.363 38.487 0.021 0.000 0.967 31 N HN 0.347 nan 8.380 nan 0.000 0.440 32 S N -0.601 115.135 115.700 0.060 0.000 2.515 32 S HA 0.096 4.566 4.470 -0.000 0.000 0.231 32 S C 1.474 176.146 174.600 0.119 0.000 0.987 32 S CA 0.792 59.044 58.200 0.087 0.000 0.936 32 S CB -0.025 63.251 63.200 0.126 0.000 0.766 32 S HN 0.631 nan 8.310 nan 0.000 0.528 33 G N 0.499 109.360 108.800 0.102 0.000 2.176 33 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.232 33 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.232 33 G C 0.153 175.091 174.900 0.062 0.000 0.986 33 G CA -0.037 45.105 45.100 0.071 0.000 0.643 33 G HN 0.808 nan 8.290 nan 0.000 0.522 34 A N -0.243 122.652 122.820 0.124 0.000 2.332 34 A HA 0.781 5.101 4.320 -0.000 0.000 0.258 34 A C 0.672 178.247 177.584 -0.016 0.000 1.087 34 A CA 0.413 52.491 52.037 0.068 0.000 0.802 34 A CB 0.462 19.594 19.000 0.220 0.000 1.042 34 A HN 1.078 nan 8.150 nan 0.000 0.489 35 R N 0.997 121.414 120.500 -0.138 0.000 2.234 35 R HA 0.463 4.803 4.340 -0.000 0.000 0.324 35 R C -1.393 174.746 176.300 -0.267 0.000 1.054 35 R CA 0.089 56.026 56.100 -0.272 0.000 0.912 35 R CB -0.083 29.887 30.300 -0.549 0.000 1.030 35 R HN 0.357 nan 8.270 nan 0.000 0.455 36 V N 5.641 125.447 119.914 -0.180 0.000 2.459 36 V HA 0.380 4.500 4.120 -0.000 0.000 0.295 36 V C -0.455 175.576 176.094 -0.104 0.000 1.029 36 V CA -0.958 61.265 62.300 -0.128 0.000 0.874 36 V CB 1.964 33.770 31.823 -0.028 0.000 0.985 36 V HN 0.536 nan 8.190 nan 0.000 0.438 37 V N 6.468 126.324 119.914 -0.097 0.000 2.333 37 V HA 0.391 4.511 4.120 -0.000 0.000 0.274 37 V C 0.114 176.200 176.094 -0.013 0.000 1.028 37 V CA -0.277 62.006 62.300 -0.028 0.000 0.851 37 V CB 1.183 32.998 31.823 -0.014 0.000 1.000 37 V HN 0.663 nan 8.190 nan 0.000 0.456 38 I N 5.209 125.805 120.570 0.043 0.000 2.379 38 I HA 0.193 4.363 4.170 -0.000 0.000 0.290 38 I C 0.340 176.456 176.117 -0.002 0.000 1.063 38 I CA 0.250 61.608 61.300 0.096 0.000 1.351 38 I CB 0.589 38.752 38.000 0.272 0.000 1.410 38 I HN 0.640 nan 8.210 nan 0.000 0.505 39 C N 7.123 126.415 119.300 -0.013 0.000 2.271 39 C HA 0.656 5.116 4.460 -0.000 0.000 0.323 39 C C -0.704 174.293 174.990 0.011 0.000 1.245 39 C CA 0.037 59.004 59.018 -0.084 0.000 1.548 39 C CB -0.131 27.570 27.740 -0.065 0.000 2.214 39 C HN 0.843 nan 8.230 nan 0.000 0.477 40 D N 2.446 122.859 120.400 0.022 0.000 2.694 40 D HA 0.221 4.861 4.640 -0.000 0.000 0.260 40 D C 0.006 176.416 176.300 0.183 0.000 1.250 40 D CA -0.406 53.684 54.000 0.150 0.000 0.763 40 D CB 1.599 42.564 40.800 0.275 0.000 1.311 40 D HN 0.692 nan 8.370 nan 0.000 0.420 41 K N 0.019 120.506 120.400 0.145 0.000 2.400 41 K HA 0.070 4.390 4.320 -0.000 0.000 0.194 41 K C 0.317 177.012 176.600 0.159 0.000 1.033 41 K CA 0.112 56.482 56.287 0.139 0.000 1.021 41 K CB 0.322 32.867 32.500 0.074 0.000 0.808 41 K HN 0.035 nan 8.250 nan 0.000 0.505 42 D N 2.920 123.416 120.400 0.161 0.000 2.508 42 D HA -0.033 4.607 4.640 -0.000 0.000 0.224 42 D C 0.810 177.115 176.300 0.008 0.000 1.171 42 D CA -0.155 53.894 54.000 0.081 0.000 1.006 42 D CB 0.669 41.505 40.800 0.061 0.000 1.073 42 D HN 0.407 nan 8.370 nan 0.000 0.513 43 E N 1.635 121.823 120.200 -0.020 0.000 2.106 43 E HA -0.193 4.157 4.350 -0.000 0.000 0.192 43 E C 1.464 177.813 176.600 -0.418 0.000 0.984 43 E CA 0.773 56.977 56.400 -0.327 0.000 0.806 43 E CB 0.080 29.766 29.700 -0.023 0.000 0.750 43 E HN 0.297 nan 8.360 nan 0.000 0.458 44 S N -0.515 115.068 115.700 -0.195 0.000 2.359 44 S HA -0.126 4.343 4.470 -0.000 0.000 0.224 44 S C 1.924 176.421 174.600 -0.172 0.000 1.035 44 S CA 1.656 59.765 58.200 -0.152 0.000 1.018 44 S CB -0.712 62.440 63.200 -0.079 0.000 0.876 44 S HN 0.517 nan 8.310 nan 0.000 0.448 45 G N 0.019 108.730 108.800 -0.148 0.000 2.394 45 G HA2 0.035 3.995 3.960 -0.000 0.000 0.214 45 G HA3 0.035 3.995 3.960 -0.000 0.000 0.214 45 G C 1.483 176.284 174.900 -0.166 0.000 1.176 45 G CA 0.820 45.855 45.100 -0.108 0.000 0.786 45 G HN 0.611 nan 8.290 nan 0.000 0.533 46 G N 0.486 109.097 108.800 -0.316 0.000 2.418 46 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.217 46 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.217 46 G C 1.928 176.543 174.900 -0.474 0.000 1.158 46 G CA 0.512 45.371 45.100 -0.402 0.000 0.771 46 G HN 0.300 nan 8.290 nan 0.000 0.545 47 R N 0.593 120.702 120.500 -0.652 0.000 2.115 47 R HA 0.042 4.382 4.340 -0.000 0.000 0.230 47 R C 2.927 179.144 176.300 -0.137 0.000 1.111 47 R CA 1.138 57.047 56.100 -0.319 0.000 0.976 47 R CB -0.616 29.519 30.300 -0.275 0.000 0.870 47 R HN 0.370 nan 8.270 nan 0.000 0.445 48 A N 1.248 123.989 122.820 -0.130 0.000 1.898 48 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 48 A C 2.141 179.709 177.584 -0.027 0.000 1.181 48 A CA 0.850 52.850 52.037 -0.060 0.000 0.620 48 A CB -0.444 18.526 19.000 -0.050 0.000 0.819 48 A HN 0.131 nan 8.150 nan 0.000 0.442 49 L N 0.379 121.587 121.223 -0.025 0.000 2.012 49 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 49 L C 2.439 179.328 176.870 0.032 0.000 1.073 49 L CA 2.620 57.470 54.840 0.016 0.000 0.748 49 L CB -0.874 41.206 42.059 0.034 0.000 0.891 49 L HN 0.684 nan 8.230 nan 0.000 0.431 50 E N -1.474 118.748 120.200 0.037 0.000 2.085 50 E HA -0.282 4.068 4.350 -0.000 0.000 0.194 50 E C 2.104 178.731 176.600 0.045 0.000 0.994 50 E CA 1.328 57.767 56.400 0.065 0.000 0.801 50 E CB -0.174 29.587 29.700 0.102 0.000 0.743 50 E HN 0.539 nan 8.360 nan 0.000 0.453 51 Q N 0.170 119.984 119.800 0.024 0.000 2.124 51 Q HA -0.209 4.131 4.340 -0.000 0.000 0.202 51 Q C 2.023 178.037 176.000 0.022 0.000 0.977 51 Q CA 1.625 57.440 55.803 0.020 0.000 0.850 51 Q CB -0.016 28.724 28.738 0.005 0.000 0.901 51 Q HN 0.487 nan 8.270 nan 0.000 0.429 52 E N -0.256 119.957 120.200 0.022 0.000 2.086 52 E HA -0.036 4.314 4.350 -0.000 0.000 0.190 52 E C 0.018 176.636 176.600 0.030 0.000 0.975 52 E CA 0.138 56.552 56.400 0.024 0.000 0.813 52 E CB 0.297 30.011 29.700 0.024 0.000 0.768 52 E HN 0.181 nan 8.360 nan 0.000 0.457 53 L N 2.243 123.488 121.223 0.037 0.000 2.264 53 L HA 0.252 4.592 4.340 -0.000 0.000 0.287 53 L C -1.924 174.972 176.870 0.043 0.000 1.039 53 L CA -1.768 53.097 54.840 0.041 0.000 0.829 53 L CB 1.276 43.365 42.059 0.049 0.000 1.211 53 L HN -0.032 nan 8.230 nan 0.000 0.427 54 P HA -0.160 nan 4.420 nan 0.000 0.217 54 P C 1.487 178.809 177.300 0.038 0.000 1.148 54 P CA 1.002 64.125 63.100 0.040 0.000 0.828 54 P CB 0.288 32.009 31.700 0.034 0.000 0.783 55 G N -1.342 107.477 108.800 0.031 0.000 2.776 55 G HA2 0.181 4.141 3.960 -0.000 0.000 0.209 55 G HA3 0.181 4.141 3.960 -0.000 0.000 0.209 55 G C 0.469 175.370 174.900 0.002 0.000 1.145 55 G CA 0.419 45.526 45.100 0.013 0.000 0.791 55 G HN 0.470 nan 8.290 nan 0.000 0.530 56 A N -0.638 122.202 122.820 0.032 0.000 2.340 56 A HA 0.755 5.075 4.320 -0.000 0.000 0.331 56 A C -1.147 176.484 177.584 0.078 0.000 1.140 56 A CA -0.588 51.475 52.037 0.045 0.000 0.801 56 A CB 2.348 21.388 19.000 0.066 0.000 1.234 56 A HN 0.466 nan 8.150 nan 0.000 0.469 57 V N 2.365 122.336 119.914 0.095 0.000 2.789 57 V HA 0.671 4.791 4.120 -0.000 0.000 0.311 57 V C -1.659 174.544 176.094 0.181 0.000 1.073 57 V CA -0.658 61.732 62.300 0.150 0.000 0.921 57 V CB 1.783 33.726 31.823 0.200 0.000 1.009 57 V HN 0.892 nan 8.190 nan 0.000 0.426 58 F N 7.105 127.085 119.950 0.050 0.000 2.415 58 F HA 0.718 5.245 4.527 -0.000 0.000 0.348 58 F C -0.403 175.418 175.800 0.035 0.000 1.119 58 F CA -0.619 57.403 58.000 0.037 0.000 1.069 58 F CB 1.043 40.060 39.000 0.030 0.000 1.124 58 F HN 0.371 nan 8.300 nan 0.000 0.472 59 I N 7.555 127.648 120.570 -0.795 0.000 2.418 59 I HA 0.217 4.387 4.170 -0.000 0.000 0.287 59 I C -0.986 174.500 176.117 -1.051 0.000 1.008 59 I CA -1.156 59.729 61.300 -0.691 0.000 1.104 59 I CB 1.710 39.529 38.000 -0.302 0.000 1.264 59 I HN 0.470 nan 8.210 nan 0.000 0.438 60 L N 7.463 128.211 121.223 -0.793 0.000 2.477 60 L HA 0.247 4.587 4.340 -0.000 0.000 0.272 60 L C -0.540 176.203 176.870 -0.211 0.000 1.157 60 L CA 0.700 55.307 54.840 -0.388 0.000 0.889 60 L CB 0.486 42.538 42.059 -0.012 0.000 1.158 60 L HN 0.796 nan 8.230 nan 0.000 0.473 61 C N 5.075 124.293 119.300 -0.135 0.000 2.989 61 C HA 0.357 4.817 4.460 -0.000 0.000 0.397 61 C C -1.227 173.750 174.990 -0.022 0.000 1.022 61 C CA -0.965 58.005 59.018 -0.079 0.000 1.232 61 C CB 1.072 28.748 27.740 -0.107 0.000 1.638 61 C HN 0.872 nan 8.230 nan 0.000 0.534 62 D N 3.072 123.468 120.400 -0.005 0.000 2.373 62 D HA 0.286 4.926 4.640 -0.000 0.000 0.227 62 D C 1.254 177.561 176.300 0.011 0.000 1.091 62 D CA -0.179 53.828 54.000 0.012 0.000 0.840 62 D CB 1.780 42.590 40.800 0.016 0.000 1.060 62 D HN 0.637 nan 8.370 nan 0.000 0.502 63 V N 2.037 121.962 119.914 0.018 0.000 3.078 63 V HA -0.114 4.006 4.120 -0.000 0.000 0.265 63 V C 1.757 177.871 176.094 0.033 0.000 1.122 63 V CA 1.876 64.189 62.300 0.021 0.000 1.141 63 V CB -1.416 30.424 31.823 0.029 0.000 0.735 63 V HN 0.657 nan 8.190 nan 0.000 0.498 64 T N -2.933 111.641 114.554 0.034 0.000 3.088 64 T HA 0.055 4.405 4.350 -0.000 0.000 0.259 64 T C 0.839 175.557 174.700 0.031 0.000 1.122 64 T CA 0.274 62.397 62.100 0.038 0.000 1.095 64 T CB -0.251 68.639 68.868 0.036 0.000 0.930 64 T HN 0.538 nan 8.240 nan 0.000 0.508 65 Q N 1.364 121.177 119.800 0.022 0.000 2.372 65 Q HA 0.353 4.693 4.340 -0.000 0.000 0.259 65 Q C 0.708 176.716 176.000 0.012 0.000 0.993 65 Q CA -0.253 55.560 55.803 0.016 0.000 0.854 65 Q CB 1.873 30.617 28.738 0.010 0.000 1.231 65 Q HN 0.505 nan 8.270 nan 0.000 0.462 66 E N 2.395 122.605 120.200 0.017 0.000 2.097 66 E HA -0.231 4.119 4.350 -0.000 0.000 0.196 66 E C 0.188 176.789 176.600 0.003 0.000 1.000 66 E CA 1.285 57.693 56.400 0.014 0.000 0.804 66 E CB 0.534 30.246 29.700 0.021 0.000 0.740 66 E HN 0.519 nan 8.360 nan 0.000 0.454 67 D N 0.299 120.700 120.400 0.001 0.000 2.224 67 D HA -0.111 4.529 4.640 -0.000 0.000 0.205 67 D C 1.380 177.672 176.300 -0.013 0.000 0.965 67 D CA 0.715 54.712 54.000 -0.005 0.000 0.852 67 D CB -0.182 40.616 40.800 -0.003 0.000 0.947 67 D HN 0.168 nan 8.370 nan 0.000 0.494 68 D N -0.253 120.140 120.400 -0.013 0.000 2.144 68 D HA -0.097 4.543 4.640 -0.000 0.000 0.199 68 D C 2.214 178.495 176.300 -0.032 0.000 0.984 68 D CA 0.450 54.436 54.000 -0.024 0.000 0.834 68 D CB 0.003 40.791 40.800 -0.019 0.000 0.955 68 D HN 0.079 nan 8.370 nan 0.000 0.465 69 V N 0.562 120.462 119.914 -0.023 0.000 2.407 69 V HA -0.155 3.965 4.120 -0.000 0.000 0.245 69 V C 2.187 178.262 176.094 -0.031 0.000 1.041 69 V CA 1.240 63.523 62.300 -0.028 0.000 1.040 69 V CB -0.345 31.466 31.823 -0.019 0.000 0.671 69 V HN 0.119 nan 8.190 nan 0.000 0.455 70 K N 0.124 120.511 120.400 -0.022 0.000 2.032 70 K HA -0.184 4.136 4.320 -0.000 0.000 0.209 70 K C 2.298 178.879 176.600 -0.031 0.000 1.048 70 K CA 2.050 58.326 56.287 -0.017 0.000 0.927 70 K CB -0.535 31.960 32.500 -0.009 0.000 0.712 70 K HN 0.409 nan 8.250 nan 0.000 0.441 71 T N 1.893 116.426 114.554 -0.036 0.000 2.684 71 T HA -0.152 4.198 4.350 -0.000 0.000 0.267 71 T C 1.779 176.439 174.700 -0.066 0.000 1.036 71 T CA 1.329 63.400 62.100 -0.048 0.000 1.148 71 T CB -0.236 68.605 68.868 -0.044 0.000 0.863 71 T HN 0.165 nan 8.240 nan 0.000 0.436 72 L N 1.109 122.290 121.223 -0.070 0.000 1.989 72 L HA -0.082 4.258 4.340 -0.000 0.000 0.211 72 L C 2.415 179.231 176.870 -0.089 0.000 1.071 72 L CA 1.607 56.397 54.840 -0.083 0.000 0.749 72 L CB -0.609 41.401 42.059 -0.082 0.000 0.890 72 L HN 0.062 nan 8.230 nan 0.000 0.431 73 V N -0.580 119.279 119.914 -0.091 0.000 2.343 73 V HA -0.259 3.861 4.120 -0.000 0.000 0.247 73 V C 2.579 178.554 176.094 -0.197 0.000 1.051 73 V CA 1.910 64.128 62.300 -0.138 0.000 1.036 73 V CB -0.673 31.094 31.823 -0.093 0.000 0.654 73 V HN 0.552 nan 8.190 nan 0.000 0.451 74 S N -0.681 114.938 115.700 -0.136 0.000 2.368 74 S HA -0.205 4.265 4.470 -0.000 0.000 0.225 74 S C 2.028 176.547 174.600 -0.136 0.000 1.030 74 S CA 1.265 59.388 58.200 -0.129 0.000 0.999 74 S CB -0.327 62.831 63.200 -0.070 0.000 0.844 74 S HN 0.526 nan 8.310 nan 0.000 0.459 75 E N 1.170 121.299 120.200 -0.118 0.000 2.077 75 E HA -0.084 4.266 4.350 -0.000 0.000 0.193 75 E C 2.275 178.787 176.600 -0.147 0.000 0.989 75 E CA 1.201 57.525 56.400 -0.127 0.000 0.800 75 E CB -0.735 28.901 29.700 -0.106 0.000 0.746 75 E HN 0.490 nan 8.360 nan 0.000 0.452 76 T N 1.640 116.135 114.554 -0.099 0.000 2.708 76 T HA -0.112 4.238 4.350 -0.000 0.000 0.266 76 T C 1.922 176.597 174.700 -0.043 0.000 1.037 76 T CA 1.007 63.110 62.100 0.005 0.000 1.146 76 T CB -0.037 68.831 68.868 -0.000 0.000 0.865 76 T HN 0.057 nan 8.240 nan 0.000 0.435 77 I N 2.272 122.737 120.570 -0.175 0.000 2.163 77 I HA -0.127 4.043 4.170 -0.000 0.000 0.240 77 I C 2.648 178.680 176.117 -0.143 0.000 1.081 77 I CA 1.517 62.696 61.300 -0.201 0.000 1.353 77 I CB -1.242 36.516 38.000 -0.403 0.000 1.054 77 I HN 0.364 nan 8.210 nan 0.000 0.407 78 R N 1.041 121.448 120.500 -0.155 0.000 2.120 78 R HA -0.142 4.198 4.340 -0.000 0.000 0.234 78 R C 2.333 178.509 176.300 -0.207 0.000 1.123 78 R CA 1.409 57.424 56.100 -0.141 0.000 0.975 78 R CB -0.544 29.687 30.300 -0.115 0.000 0.866 78 R HN 0.225 nan 8.270 nan 0.000 0.446 79 R N -0.666 119.630 120.500 -0.340 0.000 2.066 79 R HA 0.037 4.377 4.340 -0.000 0.000 0.224 79 R C 0.917 176.797 176.300 -0.701 0.000 1.122 79 R CA 1.266 56.991 56.100 -0.625 0.000 0.974 79 R CB 0.044 29.769 30.300 -0.959 0.000 0.871 79 R HN 0.303 nan 8.270 nan 0.000 0.435 80 F N -1.324 118.588 119.950 -0.062 0.000 2.717 80 F HA 0.381 4.908 4.527 -0.000 0.000 0.295 80 F C 1.547 177.316 175.800 -0.053 0.000 1.117 80 F CA 0.499 58.466 58.000 -0.056 0.000 1.361 80 F CB 0.633 39.595 39.000 -0.063 0.000 1.112 80 F HN 0.295 nan 8.300 nan 0.000 0.594 81 G N 1.272 110.106 108.800 0.057 0.000 2.179 81 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.260 81 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.260 81 G C 0.369 175.293 174.900 0.041 0.000 0.977 81 G CA 0.347 45.465 45.100 0.029 0.000 0.641 81 G HN 0.587 nan 8.290 nan 0.000 0.533 82 R N -2.074 118.455 120.500 0.048 0.000 2.712 82 R HA 0.779 5.119 4.340 -0.000 0.000 0.272 82 R C -2.203 174.099 176.300 0.004 0.000 1.032 82 R CA -1.212 54.907 56.100 0.032 0.000 0.874 82 R CB 1.019 31.334 30.300 0.025 0.000 1.256 82 R HN 0.737 nan 8.270 nan 0.000 0.468 83 L N 1.578 122.805 121.223 0.006 0.000 2.482 83 L HA 0.442 4.782 4.340 -0.000 0.000 0.269 83 L C -0.897 175.979 176.870 0.011 0.000 0.967 83 L CA -0.081 54.751 54.840 -0.012 0.000 0.851 83 L CB 2.101 44.144 42.059 -0.026 0.000 1.242 83 L HN 0.866 nan 8.230 nan 0.000 0.404 84 D N 2.429 122.820 120.400 -0.015 0.000 2.422 84 D HA 0.162 4.802 4.640 -0.000 0.000 0.218 84 D C -0.206 176.143 176.300 0.082 0.000 1.047 84 D CA 0.478 54.490 54.000 0.020 0.000 0.885 84 D CB 1.026 41.790 40.800 -0.060 0.000 1.035 84 D HN 0.399 nan 8.370 nan 0.000 0.502 85 C N 1.136 120.456 119.300 0.034 0.000 2.811 85 C HA 0.478 4.938 4.460 -0.000 0.000 0.352 85 C C -1.374 173.571 174.990 -0.075 0.000 1.098 85 C CA -0.463 58.561 59.018 0.010 0.000 1.295 85 C CB 0.918 28.676 27.740 0.030 0.000 1.758 85 C HN -0.098 nan 8.230 nan 0.000 0.488 86 V N 6.145 126.027 119.914 -0.053 0.000 2.409 86 V HA 0.518 4.638 4.120 -0.000 0.000 0.291 86 V C -0.305 175.760 176.094 -0.048 0.000 1.020 86 V CA -0.383 61.882 62.300 -0.059 0.000 0.848 86 V CB 1.783 33.586 31.823 -0.032 0.000 0.990 86 V HN 0.706 nan 8.190 nan 0.000 0.430 87 V N 5.228 125.106 119.914 -0.060 0.000 2.328 87 V HA 0.395 4.515 4.120 -0.000 0.000 0.278 87 V C 0.086 176.185 176.094 0.009 0.000 1.021 87 V CA -0.789 61.505 62.300 -0.010 0.000 0.838 87 V CB 1.359 33.184 31.823 0.004 0.000 0.999 87 V HN 0.811 nan 8.190 nan 0.000 0.447 88 N N 4.182 122.895 118.700 0.022 0.000 2.602 88 N HA 0.129 4.869 4.740 -0.000 0.000 0.238 88 N C 0.624 176.162 175.510 0.047 0.000 1.084 88 N CA 0.005 53.072 53.050 0.030 0.000 0.952 88 N CB 1.018 39.522 38.487 0.028 0.000 1.244 88 N HN 0.699 nan 8.380 nan 0.000 0.512 89 N N 1.232 119.965 118.700 0.055 0.000 2.294 89 N HA 0.061 4.801 4.740 -0.000 0.000 0.186 89 N C 0.143 175.701 175.510 0.081 0.000 1.107 89 N CA -0.237 52.856 53.050 0.072 0.000 0.884 89 N CB 0.384 38.918 38.487 0.078 0.000 1.030 89 N HN 0.455 nan 8.380 nan 0.000 0.482 90 A N -0.077 122.787 122.820 0.074 0.000 2.565 90 A HA 0.501 4.821 4.320 -0.000 0.000 0.237 90 A C 0.648 178.294 177.584 0.103 0.000 1.053 90 A CA 0.811 52.899 52.037 0.085 0.000 0.755 90 A CB -0.571 18.470 19.000 0.069 0.000 0.980 90 A HN 0.457 nan 8.150 nan 0.000 0.506 91 G N 0.336 109.216 108.800 0.134 0.000 2.386 91 G HA2 0.465 4.425 3.960 -0.000 0.000 0.302 91 G HA3 0.465 4.425 3.960 -0.000 0.000 0.302 91 G C -1.540 173.513 174.900 0.255 0.000 1.629 91 G CA -0.647 44.560 45.100 0.179 0.000 0.917 91 G HN 1.385 nan 8.290 nan 0.000 0.676 92 H N 0.509 119.679 119.070 0.165 0.000 2.547 92 H HA 0.649 5.205 4.556 -0.000 0.000 0.342 92 H C -0.919 174.521 175.328 0.187 0.000 1.048 92 H CA -0.714 55.422 56.048 0.147 0.000 1.204 92 H CB 1.384 31.209 29.762 0.104 0.000 1.493 92 H HN 0.551 nan 8.280 nan 0.000 0.511 93 H N 6.895 125.683 119.070 -0.470 0.000 2.640 93 H HA 0.303 4.859 4.556 -0.000 0.000 0.297 93 H C -2.411 172.393 175.328 -0.872 0.000 1.073 93 H CA -2.467 53.108 56.048 -0.788 0.000 1.305 93 H CB 0.582 29.826 29.762 -0.863 0.000 1.404 93 H HN 0.587 nan 8.280 nan 0.000 0.459 94 P HA 0.127 nan 4.420 nan 0.000 0.273 94 P C -2.483 174.783 177.300 -0.057 0.000 1.250 94 P CA -1.134 61.854 63.100 -0.187 0.000 0.793 94 P CB -0.097 31.592 31.700 -0.018 0.000 1.011 95 P HA 0.207 nan 4.420 nan 0.000 0.274 95 P C -2.492 174.784 177.300 -0.041 0.000 1.260 95 P CA -1.334 61.720 63.100 -0.075 0.000 0.793 95 P CB -1.361 30.315 31.700 -0.041 0.000 1.048 96 P HA 0.122 nan 4.420 nan 0.000 0.268 96 P C -0.778 176.517 177.300 -0.008 0.000 1.204 96 P CA 0.391 63.479 63.100 -0.020 0.000 0.768 96 P CB 0.143 31.825 31.700 -0.031 0.000 0.842 97 Q N 1.728 121.529 119.800 0.001 0.000 2.271 97 Q HA 0.496 4.836 4.340 -0.000 0.000 0.268 97 Q C -0.723 175.274 176.000 -0.004 0.000 1.021 97 Q CA -1.075 54.726 55.803 -0.003 0.000 0.802 97 Q CB 2.029 30.763 28.738 -0.006 0.000 1.282 97 Q HN 0.282 nan 8.270 nan 0.000 0.431 98 R N 2.065 122.564 120.500 -0.002 0.000 2.738 98 R HA 0.109 4.449 4.340 -0.000 0.000 0.268 98 R C -1.687 174.612 176.300 -0.002 0.000 1.062 98 R CA -1.324 54.776 56.100 0.000 0.000 1.158 98 R CB 0.034 30.336 30.300 0.003 0.000 1.046 98 R HN 0.462 nan 8.270 nan 0.000 0.493 99 P HA -0.155 nan 4.420 nan 0.000 0.217 99 P C 0.268 177.575 177.300 0.012 0.000 1.150 99 P CA 1.248 64.349 63.100 0.003 0.000 0.832 99 P CB 0.217 31.923 31.700 0.010 0.000 0.787 100 E N 0.158 120.366 120.200 0.013 0.000 2.219 100 E HA -0.196 4.154 4.350 -0.000 0.000 0.198 100 E C 1.394 178.004 176.600 0.016 0.000 0.998 100 E CA 1.192 57.602 56.400 0.016 0.000 0.818 100 E CB -0.829 28.879 29.700 0.013 0.000 0.741 100 E HN 0.494 nan 8.360 nan 0.000 0.477 101 E N 0.242 120.449 120.200 0.011 0.000 2.481 101 E HA 0.045 4.395 4.350 -0.000 0.000 0.198 101 E C 0.085 176.693 176.600 0.013 0.000 1.027 101 E CA 0.278 56.685 56.400 0.011 0.000 0.900 101 E CB 0.437 30.141 29.700 0.007 0.000 0.993 101 E HN 0.250 nan 8.360 nan 0.000 0.482 102 T N -0.662 113.899 114.554 0.011 0.000 2.874 102 T HA 0.428 4.778 4.350 -0.000 0.000 0.281 102 T C 0.333 175.059 174.700 0.043 0.000 0.994 102 T CA -0.779 61.328 62.100 0.012 0.000 1.015 102 T CB 1.696 70.552 68.868 -0.021 0.000 1.028 102 T HN 0.008 nan 8.240 nan 0.000 0.523 103 S N -0.104 115.634 115.700 0.064 0.000 2.599 103 S HA 0.689 5.159 4.470 -0.000 0.000 0.294 103 S C 1.268 175.955 174.600 0.145 0.000 1.094 103 S CA -0.549 57.702 58.200 0.085 0.000 0.931 103 S CB 1.418 64.656 63.200 0.064 0.000 1.093 103 S HN 1.123 nan 8.310 nan 0.000 0.488 104 A N 0.906 123.808 122.820 0.135 0.000 1.972 104 A HA -0.048 4.272 4.320 -0.000 0.000 0.219 104 A C 2.111 179.775 177.584 0.132 0.000 1.169 104 A CA 1.695 53.823 52.037 0.151 0.000 0.635 104 A CB -0.995 18.045 19.000 0.067 0.000 0.810 104 A HN 0.760 nan 8.150 nan 0.000 0.446 105 Q N -0.103 119.754 119.800 0.095 0.000 2.079 105 Q HA -0.026 4.314 4.340 -0.000 0.000 0.200 105 Q C 2.078 178.140 176.000 0.104 0.000 0.974 105 Q CA 1.899 57.748 55.803 0.078 0.000 0.840 105 Q CB -1.117 27.653 28.738 0.053 0.000 0.898 105 Q HN 0.522 nan 8.270 nan 0.000 0.430 106 G N -0.592 108.276 108.800 0.113 0.000 2.440 106 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.218 106 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.218 106 G C 1.466 176.473 174.900 0.178 0.000 1.154 106 G CA 0.594 45.764 45.100 0.117 0.000 0.767 106 G HN 0.451 nan 8.290 nan 0.000 0.552 107 F N 0.999 120.969 119.950 0.032 0.000 2.102 107 F HA -0.077 4.450 4.527 -0.000 0.000 0.298 107 F C 3.108 178.921 175.800 0.020 0.000 1.105 107 F CA 1.134 59.150 58.000 0.027 0.000 1.239 107 F CB 0.086 39.096 39.000 0.016 0.000 0.991 107 F HN 0.022 nan 8.300 nan 0.000 0.474 108 R N 0.197 120.840 120.500 0.239 0.000 2.091 108 R HA -0.239 4.101 4.340 -0.000 0.000 0.238 108 R C 2.262 178.625 176.300 0.106 0.000 1.136 108 R CA 2.071 58.227 56.100 0.093 0.000 0.959 108 R CB -0.585 29.735 30.300 0.032 0.000 0.856 108 R HN 0.562 nan 8.270 nan 0.000 0.437 109 Q N 0.128 119.997 119.800 0.115 0.000 2.167 109 Q HA -0.137 4.203 4.340 -0.000 0.000 0.202 109 Q C 1.960 178.030 176.000 0.117 0.000 0.970 109 Q CA 1.075 56.935 55.803 0.095 0.000 0.855 109 Q CB -0.283 28.501 28.738 0.077 0.000 0.911 109 Q HN 0.204 nan 8.270 nan 0.000 0.438 110 L N 0.820 122.137 121.223 0.157 0.000 2.093 110 L HA -0.042 4.298 4.340 -0.000 0.000 0.208 110 L C 2.126 179.086 176.870 0.150 0.000 1.085 110 L CA 1.350 56.289 54.840 0.165 0.000 0.755 110 L CB -0.319 41.833 42.059 0.155 0.000 0.904 110 L HN 0.254 nan 8.230 nan 0.000 0.435 111 L N -0.923 120.404 121.223 0.174 0.000 2.042 111 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 111 L C 2.562 179.475 176.870 0.072 0.000 1.076 111 L CA 1.125 56.034 54.840 0.115 0.000 0.749 111 L CB -0.508 41.599 42.059 0.079 0.000 0.893 111 L HN 0.253 nan 8.230 nan 0.000 0.432 112 E N 0.328 120.571 120.200 0.071 0.000 2.058 112 E HA -0.227 4.123 4.350 -0.000 0.000 0.194 112 E C 2.144 178.785 176.600 0.068 0.000 0.997 112 E CA 1.442 57.876 56.400 0.057 0.000 0.801 112 E CB -0.298 29.433 29.700 0.053 0.000 0.746 112 E HN 0.305 nan 8.360 nan 0.000 0.450 113 L N 0.241 121.512 121.223 0.081 0.000 2.023 113 L HA -0.155 4.185 4.340 -0.000 0.000 0.205 113 L C 1.695 178.620 176.870 0.090 0.000 1.073 113 L CA 1.386 56.279 54.840 0.088 0.000 0.745 113 L CB -0.174 41.953 42.059 0.113 0.000 0.900 113 L HN 0.126 nan 8.230 nan 0.000 0.435 114 N N -1.355 117.399 118.700 0.091 0.000 2.416 114 N HA -0.057 4.683 4.740 -0.000 0.000 0.177 114 N C 1.272 176.808 175.510 0.044 0.000 1.036 114 N CA 0.732 53.822 53.050 0.067 0.000 0.901 114 N CB 0.288 38.797 38.487 0.036 0.000 0.976 114 N HN 0.178 nan 8.380 nan 0.000 0.444 115 L N -0.550 120.703 121.223 0.050 0.000 2.614 115 L HA 0.349 4.689 4.340 -0.000 0.000 0.185 115 L C 1.481 178.399 176.870 0.081 0.000 1.098 115 L CA 0.778 55.645 54.840 0.046 0.000 0.852 115 L CB -0.546 41.526 42.059 0.022 0.000 1.213 115 L HN -0.075 nan 8.230 nan 0.000 0.491 116 L N -0.067 121.201 121.223 0.074 0.000 2.217 116 L HA 0.020 4.360 4.340 -0.000 0.000 0.211 116 L C 2.334 179.302 176.870 0.165 0.000 1.107 116 L CA 1.010 55.919 54.840 0.116 0.000 0.783 116 L CB -1.005 41.088 42.059 0.056 0.000 0.919 116 L HN 0.482 nan 8.230 nan 0.000 0.442 117 G N -0.555 108.309 108.800 0.106 0.000 2.402 117 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.216 117 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.216 117 G C 1.584 176.529 174.900 0.075 0.000 1.162 117 G CA 1.210 46.360 45.100 0.083 0.000 0.777 117 G HN 0.245 nan 8.290 nan 0.000 0.539 118 T N -0.096 114.509 114.554 0.084 0.000 2.746 118 T HA -0.177 4.173 4.350 -0.000 0.000 0.267 118 T C 1.951 176.696 174.700 0.075 0.000 1.039 118 T CA 1.418 63.559 62.100 0.068 0.000 1.142 118 T CB -0.324 68.584 68.868 0.067 0.000 0.866 118 T HN 0.396 nan 8.240 nan 0.000 0.444 119 Y N 2.002 122.305 120.300 0.004 0.000 2.145 119 Y HA -0.179 4.371 4.550 -0.000 0.000 0.286 119 Y C 2.578 178.478 175.900 0.001 0.000 1.145 119 Y CA 1.682 59.782 58.100 0.001 0.000 1.148 119 Y CB -0.884 37.575 38.460 -0.001 0.000 0.981 119 Y HN 0.088 nan 8.280 nan 0.000 0.507 120 T N 1.518 116.043 114.554 -0.048 0.000 2.622 120 T HA -0.233 4.117 4.350 -0.000 0.000 0.266 120 T C 1.802 176.412 174.700 -0.149 0.000 1.047 120 T CA 1.847 63.877 62.100 -0.116 0.000 1.159 120 T CB -0.809 68.090 68.868 0.051 0.000 0.863 120 T HN 0.374 nan 8.240 nan 0.000 0.422 121 L N 0.961 122.139 121.223 -0.076 0.000 2.046 121 L HA -0.075 4.265 4.340 -0.000 0.000 0.208 121 L C 2.456 179.277 176.870 -0.081 0.000 1.077 121 L CA 1.854 56.657 54.840 -0.062 0.000 0.747 121 L CB -1.183 40.858 42.059 -0.032 0.000 0.896 121 L HN 0.204 nan 8.230 nan 0.000 0.432 122 T N -0.328 114.164 114.554 -0.104 0.000 2.708 122 T HA -0.252 4.098 4.350 -0.000 0.000 0.266 122 T C 1.842 176.454 174.700 -0.146 0.000 1.037 122 T CA 1.837 63.876 62.100 -0.102 0.000 1.146 122 T CB -0.262 68.555 68.868 -0.084 0.000 0.865 122 T HN 0.397 nan 8.240 nan 0.000 0.435 123 K N 0.800 121.038 120.400 -0.269 0.000 2.032 123 K HA -0.039 4.281 4.320 -0.000 0.000 0.209 123 K C 2.216 178.725 176.600 -0.151 0.000 1.048 123 K CA 1.214 57.330 56.287 -0.285 0.000 0.927 123 K CB -0.317 31.874 32.500 -0.516 0.000 0.712 123 K HN 0.278 nan 8.250 nan 0.000 0.441 124 L N 0.255 121.414 121.223 -0.107 0.000 2.156 124 L HA -0.071 4.269 4.340 -0.000 0.000 0.208 124 L C 2.518 179.437 176.870 0.082 0.000 1.095 124 L CA 1.046 55.877 54.840 -0.015 0.000 0.770 124 L CB -0.290 41.763 42.059 -0.010 0.000 0.914 124 L HN 0.303 nan 8.230 nan 0.000 0.439 125 A N -0.477 122.373 122.820 0.051 0.000 2.016 125 A HA -0.034 4.286 4.320 -0.000 0.000 0.217 125 A C 2.212 179.875 177.584 0.131 0.000 1.162 125 A CA 0.647 52.760 52.037 0.128 0.000 0.662 125 A CB -0.422 18.599 19.000 0.034 0.000 0.812 125 A HN 0.303 nan 8.150 nan 0.000 0.450 126 L N -0.295 120.930 121.223 0.003 0.000 2.079 126 L HA -0.137 4.203 4.340 -0.000 0.000 0.210 126 L C -0.568 176.234 176.870 -0.114 0.000 1.081 126 L CA 1.483 56.288 54.840 -0.058 0.000 0.752 126 L CB -1.151 40.843 42.059 -0.109 0.000 0.896 126 L HN 0.248 nan 8.230 nan 0.000 0.433 127 P HA -0.198 nan 4.420 nan 0.000 0.216 127 P C 0.917 177.997 177.300 -0.366 0.000 1.150 127 P CA 1.588 64.474 63.100 -0.357 0.000 0.837 127 P CB -0.040 31.341 31.700 -0.532 0.000 0.786 128 Y N -1.412 118.857 120.300 -0.051 0.000 2.314 128 Y HA 0.020 4.570 4.550 -0.000 0.000 0.294 128 Y C 2.283 178.168 175.900 -0.025 0.000 1.119 128 Y CA 0.424 58.505 58.100 -0.033 0.000 1.179 128 Y CB -1.119 37.324 38.460 -0.027 0.000 1.025 128 Y HN -0.187 nan 8.280 nan 0.000 0.541 129 L N -0.195 121.099 121.223 0.117 0.000 2.083 129 L HA -0.215 4.125 4.340 -0.000 0.000 0.209 129 L C 2.434 179.327 176.870 0.039 0.000 1.083 129 L CA 1.311 56.190 54.840 0.065 0.000 0.752 129 L CB -0.490 41.594 42.059 0.042 0.000 0.899 129 L HN 0.163 nan 8.230 nan 0.000 0.433 130 R N 0.231 120.729 120.500 -0.004 0.000 2.091 130 R HA -0.198 4.142 4.340 -0.000 0.000 0.238 130 R C 2.340 178.657 176.300 0.030 0.000 1.136 130 R CA 1.485 57.586 56.100 0.001 0.000 0.959 130 R CB -0.195 30.051 30.300 -0.089 0.000 0.856 130 R HN 0.194 nan 8.270 nan 0.000 0.437 131 K N 0.138 120.547 120.400 0.015 0.000 2.057 131 K HA -0.098 4.222 4.320 -0.000 0.000 0.207 131 K C 2.061 178.687 176.600 0.043 0.000 1.049 131 K CA 1.901 58.206 56.287 0.030 0.000 0.931 131 K CB -0.009 32.515 32.500 0.041 0.000 0.714 131 K HN 0.181 nan 8.250 nan 0.000 0.440 132 S N -0.145 115.586 115.700 0.051 0.000 2.575 132 S HA 0.011 4.481 4.470 -0.000 0.000 0.215 132 S C 0.184 174.811 174.600 0.046 0.000 0.966 132 S CA -0.205 58.020 58.200 0.042 0.000 0.911 132 S CB -0.042 63.181 63.200 0.038 0.000 0.780 132 S HN 0.275 nan 8.310 nan 0.000 0.514 133 Q N 0.873 120.706 119.800 0.055 0.000 2.435 133 Q HA -0.134 4.206 4.340 -0.000 0.000 0.312 133 Q C 0.595 176.637 176.000 0.070 0.000 1.333 133 Q CA 0.198 56.040 55.803 0.064 0.000 0.883 133 Q CB -1.957 26.818 28.738 0.061 0.000 1.170 133 Q HN 0.803 nan 8.270 nan 0.000 0.443 134 G N 0.883 109.724 108.800 0.069 0.000 2.489 134 G HA2 0.439 4.399 3.960 -0.000 0.000 0.271 134 G HA3 0.439 4.399 3.960 -0.000 0.000 0.271 134 G C 0.030 174.974 174.900 0.073 0.000 1.427 134 G CA 0.224 45.373 45.100 0.082 0.000 1.057 134 G HN 0.555 nan 8.290 nan 0.000 0.532 135 N N -3.547 115.195 118.700 0.069 0.000 2.708 135 N HA 0.504 5.244 4.740 -0.000 0.000 0.257 135 N C -1.672 173.854 175.510 0.027 0.000 1.373 135 N CA -0.853 52.224 53.050 0.045 0.000 0.843 135 N CB 2.177 40.687 38.487 0.038 0.000 1.503 135 N HN 0.396 nan 8.380 nan 0.000 0.504 136 V N 0.880 120.804 119.914 0.016 0.000 2.495 136 V HA 0.528 4.648 4.120 -0.000 0.000 0.298 136 V C -0.520 175.581 176.094 0.012 0.000 1.031 136 V CA -0.570 61.735 62.300 0.009 0.000 0.871 136 V CB 1.151 32.978 31.823 0.006 0.000 0.988 136 V HN 0.647 nan 8.190 nan 0.000 0.432 137 I N 4.694 125.274 120.570 0.017 0.000 2.410 137 I HA 0.435 4.605 4.170 -0.000 0.000 0.286 137 I C -0.557 175.580 176.117 0.033 0.000 1.009 137 I CA -0.461 60.858 61.300 0.031 0.000 1.111 137 I CB 1.678 39.714 38.000 0.060 0.000 1.262 137 I HN 0.529 nan 8.210 nan 0.000 0.443 138 N N 6.950 125.668 118.700 0.031 0.000 2.438 138 N HA 0.419 5.159 4.740 -0.000 0.000 0.282 138 N C -0.610 174.923 175.510 0.038 0.000 1.037 138 N CA -0.515 52.554 53.050 0.032 0.000 0.942 138 N CB 2.216 40.719 38.487 0.026 0.000 1.136 138 N HN 0.353 nan 8.380 nan 0.000 0.481 139 I N 1.258 121.855 120.570 0.046 0.000 2.291 139 I HA 0.151 4.321 4.170 -0.000 0.000 0.292 139 I C 1.276 177.418 176.117 0.041 0.000 1.064 139 I CA 0.103 61.434 61.300 0.052 0.000 1.269 139 I CB 0.006 38.047 38.000 0.068 0.000 1.418 139 I HN 0.395 nan 8.210 nan 0.000 0.485 140 S N 4.532 120.249 115.700 0.029 0.000 3.161 140 S HA 0.586 5.056 4.470 -0.000 0.000 0.214 140 S C 0.194 174.808 174.600 0.025 0.000 1.105 140 S CA -0.168 58.034 58.200 0.003 0.000 1.369 140 S CB 1.025 64.218 63.200 -0.012 0.000 0.959 140 S HN 0.675 nan 8.310 nan 0.000 0.572 141 S N -0.869 114.839 115.700 0.014 0.000 2.543 141 S HA 0.355 4.825 4.470 -0.000 0.000 0.274 141 S C -0.006 174.620 174.600 0.043 0.000 1.149 141 S CA -0.516 57.721 58.200 0.061 0.000 0.866 141 S CB 0.983 64.263 63.200 0.133 0.000 1.111 141 S HN 0.600 nan 8.310 nan 0.000 0.457 142 L N 5.129 126.386 121.223 0.057 0.000 2.129 142 L HA -0.025 4.315 4.340 -0.000 0.000 0.212 142 L C 2.300 179.200 176.870 0.049 0.000 1.087 142 L CA 2.938 57.805 54.840 0.045 0.000 0.757 142 L CB -0.696 41.389 42.059 0.042 0.000 0.896 142 L HN 0.854 nan 8.230 nan 0.000 0.434 143 V N -2.913 117.048 119.914 0.079 0.000 2.809 143 V HA 0.044 4.164 4.120 -0.000 0.000 0.256 143 V C 2.364 178.476 176.094 0.030 0.000 1.080 143 V CA 1.302 63.651 62.300 0.081 0.000 1.102 143 V CB -1.878 30.038 31.823 0.155 0.000 0.705 143 V HN 0.406 nan 8.190 nan 0.000 0.475 144 G N 0.164 108.959 108.800 -0.009 0.000 2.450 144 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.220 144 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.220 144 G C 1.625 176.518 174.900 -0.012 0.000 1.130 144 G CA 1.185 46.261 45.100 -0.040 0.000 0.760 144 G HN 0.880 nan 8.290 nan 0.000 0.557 145 A N 0.583 123.405 122.820 0.003 0.000 1.943 145 A HA 0.318 4.638 4.320 -0.000 0.000 0.213 145 A C 2.213 179.806 177.584 0.015 0.000 1.181 145 A CA 1.262 53.304 52.037 0.008 0.000 0.653 145 A CB -0.111 18.895 19.000 0.011 0.000 0.833 145 A HN 0.760 nan 8.150 nan 0.000 0.451 146 I N -5.180 115.403 120.570 0.023 0.000 4.240 146 I HA 0.554 4.724 4.170 -0.000 0.000 0.331 146 I C 0.783 176.919 176.117 0.032 0.000 1.381 146 I CA 0.148 61.464 61.300 0.027 0.000 1.136 146 I CB 0.236 38.255 38.000 0.031 0.000 1.137 146 I HN 0.429 nan 8.210 nan 0.000 0.411 147 G N 2.511 111.331 108.800 0.033 0.000 2.795 147 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.664 147 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.664 147 G C -0.839 174.095 174.900 0.057 0.000 1.381 147 G CA 0.028 45.152 45.100 0.039 0.000 0.853 147 G HN 0.992 nan 8.290 nan 0.000 0.545 148 Q N -0.878 118.960 119.800 0.063 0.000 2.472 148 Q HA 0.727 5.067 4.340 -0.000 0.000 0.281 148 Q C -0.207 175.829 176.000 0.060 0.000 0.997 148 Q CA -0.314 55.534 55.803 0.074 0.000 0.828 148 Q CB 1.358 30.164 28.738 0.114 0.000 1.443 148 Q HN 2.377 nan 8.270 nan 0.000 0.390 149 A N 1.954 124.805 122.820 0.051 0.000 2.445 149 A HA 0.215 4.535 4.320 -0.000 0.000 0.242 149 A C 0.076 177.685 177.584 0.041 0.000 1.075 149 A CA 0.624 52.683 52.037 0.038 0.000 0.777 149 A CB 0.003 19.021 19.000 0.030 0.000 1.013 149 A HN 0.928 nan 8.150 nan 0.000 0.493 150 Q N -1.298 118.518 119.800 0.027 0.000 2.475 150 Q HA -0.248 4.092 4.340 -0.000 0.000 0.280 150 Q C 0.248 176.268 176.000 0.034 0.000 1.234 150 Q CA 0.820 56.635 55.803 0.021 0.000 0.873 150 Q CB -2.024 26.723 28.738 0.015 0.000 1.256 150 Q HN 1.627 nan 8.270 nan 0.000 0.475 151 A N -0.747 122.092 122.820 0.032 0.000 2.958 151 A HA 0.386 4.706 4.320 -0.000 0.000 0.214 151 A C 0.802 178.370 177.584 -0.028 0.000 0.902 151 A CA 0.276 52.334 52.037 0.035 0.000 1.136 151 A CB 0.027 19.101 19.000 0.124 0.000 1.250 151 A HN 0.551 nan 8.150 nan 0.000 0.497 152 V N -1.560 118.307 119.914 -0.078 0.000 2.287 152 V HA -0.082 4.038 4.120 -0.000 0.000 0.248 152 V C -0.214 175.702 176.094 -0.297 0.000 1.053 152 V CA 2.405 64.628 62.300 -0.128 0.000 1.027 152 V CB -1.728 30.043 31.823 -0.086 0.000 0.646 152 V HN 0.360 nan 8.190 nan 0.000 0.447 153 P HA -0.174 nan 4.420 nan 0.000 0.215 153 P C 1.796 178.871 177.300 -0.376 0.000 1.157 153 P CA 2.165 64.699 63.100 -0.944 0.000 0.868 153 P CB -0.317 30.907 31.700 -0.794 0.000 0.788 154 Y N 0.243 120.344 120.300 -0.333 0.000 2.145 154 Y HA -0.206 4.344 4.550 -0.000 0.000 0.286 154 Y C 2.138 177.913 175.900 -0.208 0.000 1.145 154 Y CA 1.370 59.289 58.100 -0.303 0.000 1.148 154 Y CB -1.014 37.117 38.460 -0.549 0.000 0.981 154 Y HN -0.299 nan 8.280 nan 0.000 0.507 155 V N 0.411 120.234 119.914 -0.152 0.000 2.343 155 V HA -0.353 3.767 4.120 -0.000 0.000 0.247 155 V C 2.672 178.685 176.094 -0.136 0.000 1.051 155 V CA 1.850 64.068 62.300 -0.138 0.000 1.036 155 V CB -1.605 30.205 31.823 -0.022 0.000 0.654 155 V HN 0.578 nan 8.190 nan 0.000 0.451 156 A N 0.780 123.554 122.820 -0.076 0.000 1.883 156 A HA -0.272 4.048 4.320 -0.000 0.000 0.217 156 A C 2.530 180.117 177.584 0.005 0.000 1.186 156 A CA 2.818 54.877 52.037 0.037 0.000 0.624 156 A CB -1.147 18.000 19.000 0.245 0.000 0.822 156 A HN 0.659 nan 8.150 nan 0.000 0.444 157 T N -2.548 111.973 114.554 -0.054 0.000 2.788 157 T HA -0.129 4.221 4.350 -0.000 0.000 0.268 157 T C 1.763 176.368 174.700 -0.159 0.000 1.044 157 T CA 1.551 63.604 62.100 -0.079 0.000 1.139 157 T CB -0.183 68.626 68.868 -0.098 0.000 0.867 157 T HN 0.308 nan 8.240 nan 0.000 0.454 158 K N 1.101 121.330 120.400 -0.284 0.000 2.186 158 K HA 0.241 4.561 4.320 -0.000 0.000 0.202 158 K C 2.663 179.189 176.600 -0.123 0.000 1.052 158 K CA 1.042 57.181 56.287 -0.247 0.000 0.965 158 K CB -1.088 31.183 32.500 -0.383 0.000 0.746 158 K HN 0.526 nan 8.250 nan 0.000 0.457 159 G N 1.527 110.268 108.800 -0.098 0.000 2.440 159 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.218 159 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.218 159 G C 1.699 176.580 174.900 -0.031 0.000 1.154 159 G CA 1.279 46.352 45.100 -0.046 0.000 0.767 159 G HN 0.355 nan 8.290 nan 0.000 0.552 160 A N 0.056 122.858 122.820 -0.031 0.000 1.902 160 A HA 0.062 4.382 4.320 -0.000 0.000 0.217 160 A C 2.622 180.197 177.584 -0.015 0.000 1.181 160 A CA 1.887 53.912 52.037 -0.019 0.000 0.623 160 A CB -0.670 18.322 19.000 -0.014 0.000 0.818 160 A HN 0.264 nan 8.150 nan 0.000 0.443 161 V N -0.427 119.472 119.914 -0.024 0.000 2.295 161 V HA -0.222 3.898 4.120 -0.000 0.000 0.246 161 V C 2.761 178.852 176.094 -0.004 0.000 1.049 161 V CA 2.490 64.784 62.300 -0.010 0.000 1.024 161 V CB -1.197 30.613 31.823 -0.022 0.000 0.648 161 V HN 0.605 nan 8.190 nan 0.000 0.447 162 T N 0.293 114.839 114.554 -0.014 0.000 2.746 162 T HA -0.168 4.182 4.350 -0.000 0.000 0.267 162 T C 2.041 176.740 174.700 -0.002 0.000 1.039 162 T CA 1.662 63.758 62.100 -0.007 0.000 1.142 162 T CB -0.413 68.449 68.868 -0.011 0.000 0.866 162 T HN 0.571 nan 8.240 nan 0.000 0.444 163 A N 1.273 124.091 122.820 -0.004 0.000 1.877 163 A HA -0.044 4.276 4.320 -0.000 0.000 0.216 163 A C 2.320 179.908 177.584 0.006 0.000 1.186 163 A CA 1.777 53.813 52.037 -0.001 0.000 0.620 163 A CB -0.754 18.244 19.000 -0.004 0.000 0.822 163 A HN 0.497 nan 8.150 nan 0.000 0.443 164 M N -0.462 119.144 119.600 0.011 0.000 2.108 164 M HA -0.176 4.304 4.480 -0.000 0.000 0.261 164 M C 2.104 178.421 176.300 0.028 0.000 1.066 164 M CA 2.255 57.571 55.300 0.026 0.000 1.107 164 M CB -0.432 32.192 32.600 0.040 0.000 1.356 164 M HN 0.454 nan 8.290 nan 0.000 0.406 165 T N 0.868 115.434 114.554 0.020 0.000 2.699 165 T HA -0.207 4.143 4.350 -0.000 0.000 0.268 165 T C 1.655 176.362 174.700 0.011 0.000 1.036 165 T CA 1.870 63.980 62.100 0.016 0.000 1.147 165 T CB -0.223 68.652 68.868 0.011 0.000 0.862 165 T HN 0.480 nan 8.240 nan 0.000 0.446 166 K N 0.860 121.264 120.400 0.007 0.000 2.062 166 K HA 0.118 4.438 4.320 -0.000 0.000 0.205 166 K C 2.738 179.342 176.600 0.007 0.000 1.051 166 K CA 0.999 57.287 56.287 0.002 0.000 0.941 166 K CB -0.275 32.224 32.500 -0.002 0.000 0.719 166 K HN 0.275 nan 8.250 nan 0.000 0.440 167 A N 1.549 124.377 122.820 0.013 0.000 1.865 167 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 167 A C 2.120 179.720 177.584 0.026 0.000 1.191 167 A CA 1.387 53.436 52.037 0.019 0.000 0.623 167 A CB -0.614 18.400 19.000 0.023 0.000 0.826 167 A HN 0.226 nan 8.150 nan 0.000 0.444 168 L N -0.502 120.739 121.223 0.030 0.000 2.141 168 L HA 0.024 4.364 4.340 -0.000 0.000 0.209 168 L C 2.691 179.579 176.870 0.029 0.000 1.094 168 L CA 1.831 56.691 54.840 0.033 0.000 0.763 168 L CB -0.676 41.403 42.059 0.032 0.000 0.908 168 L HN 0.363 nan 8.230 nan 0.000 0.437 169 A N -0.500 122.331 122.820 0.020 0.000 1.908 169 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 169 A C 2.246 179.841 177.584 0.018 0.000 1.181 169 A CA 2.078 54.123 52.037 0.013 0.000 0.627 169 A CB -0.860 18.138 19.000 -0.003 0.000 0.818 169 A HN 0.477 nan 8.150 nan 0.000 0.445 170 L N -0.593 120.640 121.223 0.017 0.000 2.017 170 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 170 L C 2.204 179.099 176.870 0.042 0.000 1.073 170 L CA 1.602 56.454 54.840 0.020 0.000 0.745 170 L CB -0.615 41.453 42.059 0.014 0.000 0.894 170 L HN 0.306 nan 8.230 nan 0.000 0.432 171 D N -0.342 120.091 120.400 0.054 0.000 2.117 171 D HA -0.148 4.492 4.640 -0.000 0.000 0.197 171 D C 2.065 178.455 176.300 0.151 0.000 0.987 171 D CA 1.061 55.112 54.000 0.085 0.000 0.829 171 D CB -0.018 40.821 40.800 0.064 0.000 0.961 171 D HN 0.286 nan 8.370 nan 0.000 0.460 172 E N 0.316 120.591 120.200 0.124 0.000 2.478 172 E HA -0.012 4.338 4.350 -0.000 0.000 0.194 172 E C 2.030 178.745 176.600 0.192 0.000 1.045 172 E CA 0.071 56.582 56.400 0.185 0.000 0.868 172 E CB 0.065 29.816 29.700 0.085 0.000 0.885 172 E HN 0.258 nan 8.360 nan 0.000 0.505 173 S N 1.414 117.177 115.700 0.104 0.000 2.368 173 S HA -0.089 4.381 4.470 -0.000 0.000 0.225 173 S C -0.731 173.877 174.600 0.013 0.000 1.030 173 S CA 0.756 58.986 58.200 0.050 0.000 0.999 173 S CB -1.504 61.706 63.200 0.016 0.000 0.844 173 S HN 0.116 nan 8.310 nan 0.000 0.459 174 P HA -0.002 nan 4.420 nan 0.000 0.225 174 P C 0.331 177.400 177.300 -0.386 0.000 1.148 174 P CA 0.909 63.867 63.100 -0.236 0.000 0.779 174 P CB -0.309 31.182 31.700 -0.348 0.000 0.780 175 Y N -1.372 118.930 120.300 0.003 0.000 2.466 175 Y HA 0.355 4.905 4.550 -0.000 0.000 0.272 175 Y C 1.871 177.776 175.900 0.008 0.000 1.169 175 Y CA 0.333 58.434 58.100 0.002 0.000 1.285 175 Y CB -0.552 37.905 38.460 -0.005 0.000 1.078 175 Y HN -0.029 nan 8.280 nan 0.000 0.523 176 G N 0.640 109.498 108.800 0.097 0.000 2.179 176 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.257 176 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.257 176 G C -0.215 174.738 174.900 0.089 0.000 1.010 176 G CA 0.332 45.479 45.100 0.078 0.000 0.736 176 G HN 0.152 nan 8.290 nan 0.000 0.513 177 V N 0.775 120.754 119.914 0.108 0.000 2.364 177 V HA 0.460 4.580 4.120 -0.000 0.000 0.272 177 V C 0.974 177.102 176.094 0.056 0.000 1.036 177 V CA -0.541 61.806 62.300 0.078 0.000 0.880 177 V CB 1.118 32.983 31.823 0.070 0.000 0.991 177 V HN 0.426 nan 8.190 nan 0.000 0.460 178 R N 3.327 123.850 120.500 0.038 0.000 2.459 178 R HA 0.707 5.047 4.340 -0.000 0.000 0.281 178 R C -1.056 175.250 176.300 0.010 0.000 1.050 178 R CA -0.407 55.702 56.100 0.016 0.000 1.055 178 R CB 1.593 31.894 30.300 0.001 0.000 1.045 178 R HN 0.511 nan 8.270 nan 0.000 0.495 179 V N 3.405 123.320 119.914 0.001 0.000 2.488 179 V HA 0.358 4.478 4.120 -0.000 0.000 0.293 179 V C -0.721 175.371 176.094 -0.004 0.000 1.027 179 V CA -0.885 61.418 62.300 0.004 0.000 0.862 179 V CB 1.450 33.279 31.823 0.010 0.000 1.008 179 V HN 0.790 nan 8.190 nan 0.000 0.428 180 N N 2.348 121.047 118.700 -0.002 0.000 2.405 180 N HA 0.753 5.493 4.740 -0.000 0.000 0.285 180 N C -0.917 174.600 175.510 0.012 0.000 1.262 180 N CA -0.342 52.707 53.050 -0.001 0.000 0.773 180 N CB 2.703 41.182 38.487 -0.013 0.000 1.490 180 N HN 0.812 nan 8.380 nan 0.000 0.486 181 C N -0.836 118.473 119.300 0.016 0.000 2.779 181 C HA 0.769 5.229 4.460 -0.000 0.000 0.314 181 C C -0.349 174.661 174.990 0.034 0.000 1.231 181 C CA -0.873 58.160 59.018 0.025 0.000 1.652 181 C CB 0.043 27.794 27.740 0.019 0.000 2.198 181 C HN 0.637 nan 8.230 nan 0.000 0.483 182 I N 1.991 122.585 120.570 0.040 0.000 2.404 182 I HA 0.388 4.558 4.170 -0.000 0.000 0.293 182 I C 0.154 176.295 176.117 0.039 0.000 0.992 182 I CA 0.058 61.385 61.300 0.045 0.000 1.149 182 I CB 2.008 40.041 38.000 0.055 0.000 1.315 182 I HN 0.759 nan 8.210 nan 0.000 0.446 183 S N 7.246 122.966 115.700 0.034 0.000 2.505 183 S HA 0.407 4.877 4.470 -0.000 0.000 0.280 183 S C -2.429 172.192 174.600 0.035 0.000 1.197 183 S CA -1.267 56.953 58.200 0.033 0.000 1.138 183 S CB 0.638 63.852 63.200 0.024 0.000 1.010 183 S HN 0.300 nan 8.310 nan 0.000 0.480 184 P HA 0.316 nan 4.420 nan 0.000 0.274 184 P C 0.628 177.953 177.300 0.041 0.000 1.237 184 P CA -0.183 62.939 63.100 0.038 0.000 0.793 184 P CB 0.721 32.449 31.700 0.046 0.000 0.977 185 G N 1.326 110.138 108.800 0.019 0.000 3.329 185 G HA2 0.099 4.059 3.960 -0.000 0.000 0.180 185 G HA3 0.099 4.059 3.960 -0.000 0.000 0.180 185 G C -0.272 174.626 174.900 -0.003 0.000 1.640 185 G CA -0.275 44.834 45.100 0.016 0.000 1.018 185 G HN 0.440 nan 8.290 nan 0.000 0.581 186 N N 1.594 120.270 118.700 -0.040 0.000 2.415 186 N HA 0.265 5.005 4.740 -0.000 0.000 0.246 186 N C -0.666 174.763 175.510 -0.135 0.000 1.078 186 N CA 0.038 53.027 53.050 -0.102 0.000 0.942 186 N CB 1.237 39.649 38.487 -0.125 0.000 1.140 186 N HN 0.088 nan 8.380 nan 0.000 0.501 187 I N 1.671 122.165 120.570 -0.128 0.000 2.377 187 I HA 0.210 4.380 4.170 -0.000 0.000 0.293 187 I C 0.367 176.401 176.117 -0.140 0.000 0.987 187 I CA -1.026 60.227 61.300 -0.079 0.000 1.185 187 I CB 0.814 38.806 38.000 -0.014 0.000 1.341 187 I HN 0.418 nan 8.210 nan 0.000 0.455 188 W N 7.650 128.784 121.300 -0.276 0.000 2.216 188 W HA 0.364 5.024 4.660 -0.000 0.000 0.326 188 W C 0.105 176.587 176.519 -0.062 0.000 1.319 188 W CA 0.439 57.625 57.345 -0.265 0.000 1.213 188 W CB 0.742 30.081 29.460 -0.203 0.000 1.171 188 W HN 0.693 nan 8.180 nan 0.000 0.557 189 T N 2.865 116.929 114.554 -0.817 0.000 2.896 189 T HA 0.391 4.741 4.350 -0.000 0.000 0.297 189 T C -2.208 171.667 174.700 -1.375 0.000 1.108 189 T CA -1.879 59.703 62.100 -0.864 0.000 1.004 189 T CB 1.884 70.563 68.868 -0.315 0.000 1.159 189 T HN 0.161 nan 8.240 nan 0.000 0.499 190 P HA -0.139 nan 4.420 nan 0.000 0.216 190 P C 1.692 178.817 177.300 -0.292 0.000 1.154 190 P CA 0.577 63.375 63.100 -0.504 0.000 0.865 190 P CB -0.007 31.586 31.700 -0.179 0.000 0.789 191 L N -1.490 119.595 121.223 -0.229 0.000 1.970 191 L HA -0.133 4.207 4.340 -0.000 0.000 0.212 191 L C 2.248 179.031 176.870 -0.145 0.000 1.071 191 L CA 1.758 56.514 54.840 -0.140 0.000 0.751 191 L CB -1.673 40.334 42.059 -0.088 0.000 0.889 191 L HN 0.008 nan 8.230 nan 0.000 0.432 192 W N 0.747 121.847 121.300 -0.332 0.000 2.318 192 W HA -0.318 4.342 4.660 -0.000 0.000 0.313 192 W C 2.624 179.007 176.519 -0.227 0.000 1.221 192 W CA 2.342 59.515 57.345 -0.286 0.000 1.266 192 W CB -0.202 29.053 29.460 -0.341 0.000 1.150 192 W HN 0.395 nan 8.180 nan 0.000 0.496 193 E N 0.438 120.588 120.200 -0.083 0.000 2.110 193 E HA -0.253 4.097 4.350 -0.000 0.000 0.193 193 E C 1.836 178.363 176.600 -0.121 0.000 0.988 193 E CA 2.009 58.419 56.400 0.017 0.000 0.804 193 E CB -0.349 29.485 29.700 0.223 0.000 0.745 193 E HN 0.322 nan 8.360 nan 0.000 0.458 194 E N -0.389 119.728 120.200 -0.138 0.000 2.072 194 E HA -0.017 4.333 4.350 -0.000 0.000 0.190 194 E C 1.962 178.458 176.600 -0.174 0.000 0.982 194 E CA 0.867 57.196 56.400 -0.118 0.000 0.803 194 E CB -0.110 29.537 29.700 -0.089 0.000 0.755 194 E HN 0.302 nan 8.360 nan 0.000 0.453 195 L N -0.243 120.830 121.223 -0.250 0.000 2.056 195 L HA -0.125 4.215 4.340 -0.000 0.000 0.207 195 L C 2.419 179.079 176.870 -0.350 0.000 1.078 195 L CA 1.017 55.688 54.840 -0.281 0.000 0.749 195 L CB -0.546 41.322 42.059 -0.318 0.000 0.901 195 L HN 0.173 nan 8.230 nan 0.000 0.433 196 A N 0.284 122.781 122.820 -0.538 0.000 1.940 196 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 196 A C 2.471 179.889 177.584 -0.276 0.000 1.176 196 A CA 1.772 53.486 52.037 -0.537 0.000 0.631 196 A CB -0.660 17.843 19.000 -0.828 0.000 0.814 196 A HN 0.410 nan 8.150 nan 0.000 0.446 197 A N -0.630 122.070 122.820 -0.200 0.000 2.121 197 A HA 0.123 4.443 4.320 -0.000 0.000 0.218 197 A C 1.867 179.392 177.584 -0.097 0.000 1.154 197 A CA 1.129 53.099 52.037 -0.111 0.000 0.679 197 A CB -0.477 18.481 19.000 -0.070 0.000 0.795 197 A HN 0.490 nan 8.150 nan 0.000 0.458 198 L N -0.414 120.736 121.223 -0.120 0.000 2.558 198 L HA 0.092 4.432 4.340 -0.000 0.000 0.225 198 L C 0.499 177.313 176.870 -0.093 0.000 1.128 198 L CA -0.421 54.361 54.840 -0.096 0.000 0.868 198 L CB -0.416 41.583 42.059 -0.100 0.000 1.006 198 L HN 0.318 nan 8.230 nan 0.000 0.454 199 M N 0.250 119.783 119.600 -0.111 0.000 2.226 199 M HA 0.132 4.612 4.480 -0.000 0.000 0.324 199 M C -1.016 175.246 176.300 -0.063 0.000 1.112 199 M CA -1.966 53.278 55.300 -0.094 0.000 1.176 199 M CB -0.293 32.239 32.600 -0.113 0.000 1.430 199 M HN -0.262 nan 8.290 nan 0.000 0.462 200 P HA -0.125 nan 4.420 nan 0.000 0.216 200 P C -0.049 177.234 177.300 -0.029 0.000 1.153 200 P CA 1.551 64.630 63.100 -0.035 0.000 0.858 200 P CB 0.203 31.885 31.700 -0.029 0.000 0.789 201 D N -2.619 117.763 120.400 -0.030 0.000 2.363 201 D HA 0.171 4.811 4.640 -0.000 0.000 0.258 201 D C -2.096 174.188 176.300 -0.026 0.000 1.259 201 D CA -2.265 51.723 54.000 -0.021 0.000 0.921 201 D CB 0.755 41.549 40.800 -0.010 0.000 1.201 201 D HN -0.150 nan 8.370 nan 0.000 0.524 202 P HA -0.156 nan 4.420 nan 0.000 0.216 202 P C 1.421 178.714 177.300 -0.011 0.000 1.153 202 P CA 1.048 64.119 63.100 -0.049 0.000 0.858 202 P CB 0.341 32.012 31.700 -0.048 0.000 0.789 203 R N 0.076 120.580 120.500 0.008 0.000 2.080 203 R HA -0.161 4.179 4.340 -0.000 0.000 0.236 203 R C 2.126 178.452 176.300 0.043 0.000 1.137 203 R CA 2.089 58.208 56.100 0.031 0.000 0.943 203 R CB -1.136 29.178 30.300 0.024 0.000 0.846 203 R HN 0.063 nan 8.270 nan 0.000 0.431 204 A N 0.068 122.905 122.820 0.028 0.000 1.883 204 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 204 A C 2.297 179.911 177.584 0.050 0.000 1.186 204 A CA 2.028 54.085 52.037 0.034 0.000 0.624 204 A CB -0.803 18.207 19.000 0.018 0.000 0.822 204 A HN 0.482 nan 8.150 nan 0.000 0.444 205 S N -0.524 115.195 115.700 0.033 0.000 2.399 205 S HA -0.079 4.391 4.470 -0.000 0.000 0.231 205 S C 1.780 176.468 174.600 0.146 0.000 1.022 205 S CA 1.322 59.548 58.200 0.044 0.000 0.983 205 S CB -0.458 62.714 63.200 -0.046 0.000 0.803 205 S HN 0.531 nan 8.310 nan 0.000 0.480 206 I N 0.586 121.250 120.570 0.156 0.000 2.163 206 I HA -0.154 4.016 4.170 -0.000 0.000 0.240 206 I C 2.651 178.926 176.117 0.263 0.000 1.081 206 I CA 0.963 62.460 61.300 0.329 0.000 1.353 206 I CB -0.203 37.950 38.000 0.256 0.000 1.054 206 I HN 0.108 nan 8.210 nan 0.000 0.407 207 R N 0.944 121.538 120.500 0.156 0.000 2.112 207 R HA -0.243 4.097 4.340 -0.000 0.000 0.242 207 R C 2.108 178.478 176.300 0.118 0.000 1.137 207 R CA 1.702 57.870 56.100 0.113 0.000 0.944 207 R CB -0.777 29.570 30.300 0.078 0.000 0.857 207 R HN 0.393 nan 8.270 nan 0.000 0.435 208 E N -1.151 119.122 120.200 0.121 0.000 2.097 208 E HA -0.163 4.187 4.350 -0.000 0.000 0.196 208 E C 1.817 178.500 176.600 0.139 0.000 1.000 208 E CA 1.483 57.952 56.400 0.115 0.000 0.804 208 E CB -0.329 29.433 29.700 0.103 0.000 0.740 208 E HN 0.504 nan 8.360 nan 0.000 0.454 209 G N 0.270 109.193 108.800 0.204 0.000 2.403 209 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.216 209 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.216 209 G C 1.505 176.435 174.900 0.050 0.000 1.154 209 G CA 0.581 45.787 45.100 0.178 0.000 0.784 209 G HN 0.169 nan 8.290 nan 0.000 0.538 210 M N -0.011 119.631 119.600 0.070 0.000 2.156 210 M HA 0.184 4.664 4.480 -0.000 0.000 0.264 210 M C 1.993 178.319 176.300 0.043 0.000 1.067 210 M CA 0.968 56.284 55.300 0.027 0.000 1.131 210 M CB -0.153 32.475 32.600 0.047 0.000 1.368 210 M HN 0.073 nan 8.290 nan 0.000 0.416 211 L N -0.275 121.000 121.223 0.086 0.000 2.627 211 L HA 0.106 4.446 4.340 -0.000 0.000 0.233 211 L C 2.199 179.195 176.870 0.210 0.000 1.144 211 L CA -0.291 54.632 54.840 0.138 0.000 0.892 211 L CB -0.784 41.351 42.059 0.127 0.000 1.039 211 L HN 0.221 nan 8.230 nan 0.000 0.442 212 A N 0.006 122.911 122.820 0.141 0.000 2.119 212 A HA -0.029 4.291 4.320 -0.000 0.000 0.216 212 A C 1.003 178.673 177.584 0.143 0.000 1.152 212 A CA 0.626 52.760 52.037 0.161 0.000 0.708 212 A CB -0.040 19.014 19.000 0.091 0.000 0.805 212 A HN 0.473 nan 8.150 nan 0.000 0.460 213 Q N -1.883 117.916 119.800 -0.002 0.000 2.397 213 Q HA 0.424 4.764 4.340 -0.000 0.000 0.275 213 Q C -2.941 172.777 176.000 -0.470 0.000 1.090 213 Q CA -2.250 53.403 55.803 -0.250 0.000 0.809 213 Q CB 1.072 29.715 28.738 -0.160 0.000 1.362 213 Q HN -0.028 nan 8.270 nan 0.000 0.431 214 P HA -0.135 nan 4.420 nan 0.000 0.217 214 P C 1.318 178.467 177.300 -0.252 0.000 1.151 214 P CA 1.294 63.969 63.100 -0.709 0.000 0.849 214 P CB 0.203 31.558 31.700 -0.574 0.000 0.787 215 L N -2.447 118.656 121.223 -0.199 0.000 2.353 215 L HA -0.053 4.287 4.340 -0.000 0.000 0.220 215 L C 1.673 178.498 176.870 -0.074 0.000 1.133 215 L CA 1.191 55.964 54.840 -0.112 0.000 0.798 215 L CB -1.226 40.771 42.059 -0.103 0.000 0.922 215 L HN 0.192 nan 8.230 nan 0.000 0.445 216 G N 0.924 109.685 108.800 -0.065 0.000 2.148 216 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.254 216 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.254 216 G C 0.272 175.158 174.900 -0.023 0.000 0.981 216 G CA 0.607 45.698 45.100 -0.015 0.000 0.670 216 G HN 0.568 nan 8.290 nan 0.000 0.528 217 R N -1.966 118.504 120.500 -0.050 0.000 2.781 217 R HA 0.832 5.172 4.340 -0.000 0.000 0.269 217 R C -0.076 176.173 176.300 -0.084 0.000 1.025 217 R CA -1.301 54.761 56.100 -0.062 0.000 0.914 217 R CB 0.775 31.031 30.300 -0.073 0.000 1.236 217 R HN 0.113 nan 8.270 nan 0.000 0.465 218 M N 0.696 120.229 119.600 -0.110 0.000 2.283 218 M HA 0.353 4.832 4.480 -0.000 0.000 0.314 218 M C 0.761 177.008 176.300 -0.087 0.000 1.153 218 M CA -0.282 54.940 55.300 -0.131 0.000 1.084 218 M CB 1.416 33.883 32.600 -0.222 0.000 1.468 218 M HN 0.871 nan 8.290 nan 0.000 0.474 219 G N 0.568 109.328 108.800 -0.067 0.000 2.599 219 G HA2 0.355 4.315 3.960 -0.000 0.000 0.264 219 G HA3 0.355 4.315 3.960 -0.000 0.000 0.264 219 G C -0.737 174.174 174.900 0.018 0.000 1.200 219 G CA -0.514 44.567 45.100 -0.033 0.000 0.896 219 G HN 0.540 nan 8.290 nan 0.000 0.536 220 Q N 0.032 119.844 119.800 0.020 0.000 2.309 220 Q HA 0.258 4.598 4.340 -0.000 0.000 0.264 220 Q C -1.752 174.292 176.000 0.074 0.000 1.008 220 Q CA -1.905 53.938 55.803 0.068 0.000 0.853 220 Q CB 2.222 30.966 28.738 0.010 0.000 1.314 220 Q HN 0.151 nan 8.270 nan 0.000 0.448 221 P HA -0.256 nan 4.420 nan 0.000 0.218 221 P C 0.850 178.189 177.300 0.064 0.000 1.154 221 P CA 2.374 65.531 63.100 0.095 0.000 0.872 221 P CB 0.248 32.024 31.700 0.128 0.000 0.790 222 A N -0.538 122.314 122.820 0.053 0.000 2.024 222 A HA -0.246 4.074 4.320 -0.000 0.000 0.220 222 A C 2.087 179.672 177.584 0.003 0.000 1.164 222 A CA 1.731 53.782 52.037 0.024 0.000 0.643 222 A CB -1.055 17.952 19.000 0.012 0.000 0.806 222 A HN 0.250 nan 8.150 nan 0.000 0.451 223 E N -0.511 119.691 120.200 0.003 0.000 2.107 223 E HA -0.072 4.278 4.350 -0.000 0.000 0.191 223 E C 1.898 178.496 176.600 -0.003 0.000 0.982 223 E CA 1.031 57.424 56.400 -0.012 0.000 0.809 223 E CB -0.168 29.521 29.700 -0.018 0.000 0.756 223 E HN 0.414 nan 8.360 nan 0.000 0.459 224 V N 0.871 120.795 119.914 0.016 0.000 2.427 224 V HA -0.179 3.941 4.120 -0.000 0.000 0.248 224 V C 2.316 178.425 176.094 0.026 0.000 1.051 224 V CA 1.932 64.249 62.300 0.029 0.000 1.048 224 V CB -0.908 30.943 31.823 0.047 0.000 0.666 224 V HN 0.398 nan 8.190 nan 0.000 0.456 225 G N -0.278 108.533 108.800 0.017 0.000 2.418 225 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.217 225 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.217 225 G C 1.788 176.631 174.900 -0.096 0.000 1.158 225 G CA 1.008 46.102 45.100 -0.010 0.000 0.771 225 G HN 0.592 nan 8.290 nan 0.000 0.545 226 A N 1.331 124.109 122.820 -0.070 0.000 1.883 226 A HA 0.184 4.504 4.320 -0.000 0.000 0.217 226 A C 2.836 180.395 177.584 -0.042 0.000 1.186 226 A CA 2.447 54.435 52.037 -0.080 0.000 0.624 226 A CB -0.899 18.067 19.000 -0.057 0.000 0.822 226 A HN 0.845 nan 8.150 nan 0.000 0.444 227 A N -0.293 122.525 122.820 -0.003 0.000 1.940 227 A HA 0.129 4.449 4.320 -0.000 0.000 0.219 227 A C 2.492 180.125 177.584 0.082 0.000 1.176 227 A CA 2.221 54.301 52.037 0.071 0.000 0.631 227 A CB -0.960 18.074 19.000 0.056 0.000 0.814 227 A HN 1.073 nan 8.150 nan 0.000 0.446 228 A N -0.696 122.127 122.820 0.004 0.000 1.873 228 A HA 0.039 4.359 4.320 -0.000 0.000 0.215 228 A C 2.209 179.685 177.584 -0.179 0.000 1.186 228 A CA 1.658 53.699 52.037 0.007 0.000 0.616 228 A CB -0.900 18.179 19.000 0.131 0.000 0.823 228 A HN 0.386 nan 8.150 nan 0.000 0.442 229 V N -0.806 118.811 119.914 -0.495 0.000 2.407 229 V HA -0.236 3.884 4.120 -0.000 0.000 0.248 229 V C 2.293 178.201 176.094 -0.310 0.000 1.055 229 V CA 2.060 63.927 62.300 -0.721 0.000 1.049 229 V CB -1.000 30.393 31.823 -0.717 0.000 0.662 229 V HN 0.663 nan 8.190 nan 0.000 0.455 230 F N 0.565 120.373 119.950 -0.237 0.000 2.095 230 F HA -0.183 4.344 4.527 -0.000 0.000 0.298 230 F C 1.994 177.732 175.800 -0.104 0.000 1.104 230 F CA 1.693 59.610 58.000 -0.138 0.000 1.232 230 F CB -0.394 38.551 39.000 -0.092 0.000 0.987 230 F HN 0.047 nan 8.300 nan 0.000 0.475 231 L N -0.096 120.885 121.223 -0.404 0.000 2.093 231 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 231 L C 2.787 179.462 176.870 -0.325 0.000 1.085 231 L CA 1.159 55.730 54.840 -0.447 0.000 0.755 231 L CB -1.081 40.889 42.059 -0.148 0.000 0.904 231 L HN 0.296 nan 8.230 nan 0.000 0.435 232 A N -0.447 122.221 122.820 -0.255 0.000 1.929 232 A HA -0.156 4.164 4.320 -0.000 0.000 0.216 232 A C 2.426 179.794 177.584 -0.360 0.000 1.176 232 A CA 1.819 53.688 52.037 -0.281 0.000 0.628 232 A CB -0.366 18.449 19.000 -0.308 0.000 0.816 232 A HN 0.492 nan 8.150 nan 0.000 0.444 233 S N -1.956 113.511 115.700 -0.387 0.000 2.497 233 S HA 0.199 4.669 4.470 -0.000 0.000 0.218 233 S C 0.982 175.549 174.600 -0.056 0.000 1.023 233 S CA 0.652 58.756 58.200 -0.160 0.000 0.913 233 S CB 0.136 63.268 63.200 -0.113 0.000 0.800 233 S HN 0.550 nan 8.310 nan 0.000 0.505 234 E N 0.141 120.234 120.200 -0.178 0.000 2.702 234 E HA 0.389 4.739 4.350 -0.000 0.000 0.225 234 E C 0.071 176.537 176.600 -0.224 0.000 0.942 234 E CA 0.244 56.583 56.400 -0.103 0.000 1.210 234 E CB 1.264 31.014 29.700 0.083 0.000 1.143 234 E HN 0.471 nan 8.360 nan 0.000 0.544 235 A N 1.400 123.926 122.820 -0.490 0.000 3.282 235 A HA 0.183 4.503 4.320 -0.000 0.000 0.287 235 A C 0.544 178.044 177.584 -0.140 0.000 1.366 235 A CA -0.380 51.389 52.037 -0.447 0.000 1.069 235 A CB -0.326 18.167 19.000 -0.845 0.000 1.109 235 A HN 0.044 nan 8.150 nan 0.000 0.638 236 N N -0.255 118.430 118.700 -0.025 0.000 2.512 236 N HA -0.071 4.669 4.740 -0.000 0.000 0.183 236 N C 0.375 175.980 175.510 0.160 0.000 1.073 236 N CA 0.913 53.992 53.050 0.049 0.000 0.911 236 N CB -0.138 38.383 38.487 0.057 0.000 0.964 236 N HN 0.611 nan 8.380 nan 0.000 0.447 237 F N 0.759 120.696 119.950 -0.022 0.000 2.639 237 F HA 0.287 4.814 4.527 -0.000 0.000 0.302 237 F C -0.219 175.578 175.800 -0.005 0.000 1.097 237 F CA -1.234 56.764 58.000 -0.005 0.000 1.294 237 F CB 0.052 39.058 39.000 0.010 0.000 1.027 237 F HN -0.218 nan 8.300 nan 0.000 0.550 238 C N 0.613 119.897 119.300 -0.027 0.000 2.264 238 C HA 0.649 5.109 4.460 -0.000 0.000 0.324 238 C C 0.415 175.350 174.990 -0.092 0.000 1.267 238 C CA -0.435 58.529 59.018 -0.090 0.000 1.618 238 C CB 0.107 27.812 27.740 -0.059 0.000 2.278 238 C HN 0.403 nan 8.230 nan 0.000 0.499 239 T N 0.909 115.395 114.554 -0.114 0.000 2.933 239 T HA 0.578 4.928 4.350 -0.000 0.000 0.305 239 T C 0.580 175.242 174.700 -0.063 0.000 1.092 239 T CA 0.826 62.882 62.100 -0.073 0.000 1.008 239 T CB 1.191 70.022 68.868 -0.063 0.000 1.102 239 T HN 1.517 nan 8.240 nan 0.000 0.469 240 G N 3.267 112.046 108.800 -0.035 0.000 2.225 240 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.267 240 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.267 240 G C 0.274 175.160 174.900 -0.023 0.000 1.024 240 G CA 0.793 45.878 45.100 -0.025 0.000 0.784 240 G HN 1.212 nan 8.290 nan 0.000 0.507 241 I N -3.029 117.528 120.570 -0.020 0.000 2.713 241 I HA 0.797 4.967 4.170 -0.000 0.000 0.300 241 I C 0.133 176.254 176.117 0.007 0.000 1.009 241 I CA -1.090 60.206 61.300 -0.006 0.000 1.305 241 I CB 1.516 39.519 38.000 0.005 0.000 1.430 241 I HN 0.080 nan 8.210 nan 0.000 0.546 242 E N 5.048 125.255 120.200 0.013 0.000 2.101 242 E HA 0.341 4.691 4.350 -0.000 0.000 0.260 242 E C -1.498 175.118 176.600 0.027 0.000 0.897 242 E CA -0.725 55.685 56.400 0.018 0.000 0.744 242 E CB 1.423 31.130 29.700 0.011 0.000 1.140 242 E HN 0.737 nan 8.360 nan 0.000 0.419 243 L N 6.629 127.875 121.223 0.039 0.000 2.295 243 L HA 0.315 4.655 4.340 -0.000 0.000 0.288 243 L C -0.794 176.095 176.870 0.032 0.000 1.079 243 L CA -0.443 54.426 54.840 0.048 0.000 0.830 243 L CB 0.313 42.421 42.059 0.082 0.000 1.200 243 L HN 0.571 nan 8.230 nan 0.000 0.438 244 L N 6.028 127.262 121.223 0.019 0.000 2.319 244 L HA 0.263 4.603 4.340 -0.000 0.000 0.280 244 L C -0.253 176.617 176.870 0.001 0.000 1.099 244 L CA -0.443 54.403 54.840 0.010 0.000 0.828 244 L CB 1.212 43.272 42.059 0.002 0.000 1.150 244 L HN 0.335 nan 8.230 nan 0.000 0.442 245 V N 2.241 122.156 119.914 0.003 0.000 2.260 245 V HA 0.157 4.277 4.120 -0.000 0.000 0.263 245 V C 0.694 176.780 176.094 -0.013 0.000 1.036 245 V CA 0.013 62.308 62.300 -0.007 0.000 0.874 245 V CB 0.584 32.409 31.823 0.003 0.000 1.116 245 V HN 0.976 nan 8.190 nan 0.000 0.454 246 T N -2.387 112.152 114.554 -0.026 0.000 3.016 246 T HA 0.300 4.650 4.350 -0.000 0.000 0.271 246 T C 1.469 176.132 174.700 -0.060 0.000 0.968 246 T CA 0.770 62.851 62.100 -0.033 0.000 0.891 246 T CB 0.765 69.619 68.868 -0.023 0.000 1.149 246 T HN 1.242 nan 8.240 nan 0.000 0.524 247 G N 1.209 109.967 108.800 -0.070 0.000 2.168 247 G HA2 0.137 4.097 3.960 -0.000 0.000 0.257 247 G HA3 0.137 4.097 3.960 -0.000 0.000 0.257 247 G C 1.177 175.996 174.900 -0.135 0.000 0.997 247 G CA 0.534 45.576 45.100 -0.098 0.000 0.708 247 G HN 1.898 nan 8.290 nan 0.000 0.520 248 G N -1.603 107.129 108.800 -0.113 0.000 2.132 248 G HA2 0.132 4.092 3.960 -0.000 0.000 0.234 248 G HA3 0.132 4.092 3.960 -0.000 0.000 0.234 248 G C 1.532 176.346 174.900 -0.144 0.000 0.989 248 G CA 1.130 46.152 45.100 -0.130 0.000 0.676 248 G HN 2.030 nan 8.290 nan 0.000 0.522 249 A N 0.808 123.565 122.820 -0.105 0.000 1.940 249 A HA -0.010 4.310 4.320 -0.000 0.000 0.219 249 A C 2.170 179.755 177.584 0.001 0.000 1.176 249 A CA 2.223 54.225 52.037 -0.058 0.000 0.631 249 A CB -0.278 18.710 19.000 -0.021 0.000 0.814 249 A HN 1.044 nan 8.150 nan 0.000 0.446 250 E N 0.451 120.650 120.200 -0.001 0.000 2.478 250 E HA -0.014 4.336 4.350 -0.000 0.000 0.198 250 E C 0.452 177.070 176.600 0.029 0.000 1.046 250 E CA 0.063 56.476 56.400 0.020 0.000 0.870 250 E CB -0.577 29.130 29.700 0.013 0.000 0.818 250 E HN 0.604 nan 8.360 nan 0.000 0.527 251 L N 0.311 121.547 121.223 0.021 0.000 2.456 251 L HA 0.270 4.610 4.340 -0.000 0.000 0.257 251 L C 1.955 178.881 176.870 0.093 0.000 1.162 251 L CA -0.053 54.809 54.840 0.036 0.000 0.808 251 L CB 0.649 42.710 42.059 0.003 0.000 1.136 251 L HN 0.036 nan 8.230 nan 0.000 0.466 252 G N 0.096 108.947 108.800 0.084 0.000 2.517 252 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.222 252 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.222 252 G C 0.629 175.610 174.900 0.135 0.000 1.109 252 G CA 0.372 45.525 45.100 0.089 0.000 0.746 252 G HN 0.590 nan 8.290 nan 0.000 0.576 253 Y N 0.000 120.302 120.300 0.003 0.000 2.660 253 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 253 Y CA 0.000 58.102 58.100 0.004 0.000 1.940 253 Y CB 0.000 38.462 38.460 0.004 0.000 1.050 253 Y HN 0.000 nan 8.280 nan 0.000 0.758